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 3dav_1_A 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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 W N 0.614 122.003 121.300 0.149 0.000 2.402 2 W HA 0.021 4.677 4.660 -0.007 0.000 0.286 2 W C 2.658 179.310 176.519 0.222 0.000 1.221 2 W CA 1.214 58.688 57.345 0.215 0.000 1.257 2 W CB -0.177 29.397 29.460 0.189 0.000 1.120 2 W HN 0.864 nan 8.180 nan 0.000 0.551 3 Q N 1.093 121.096 119.800 0.338 0.000 2.124 3 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 3 Q C 2.209 178.302 176.000 0.154 0.000 0.977 3 Q CA 2.254 58.190 55.803 0.221 0.000 0.850 3 Q CB -0.676 28.152 28.738 0.149 0.000 0.901 3 Q HN 0.179 nan 8.270 nan 0.000 0.429 4 A N -0.887 121.990 122.820 0.095 0.000 1.972 4 A HA -0.182 4.136 4.320 -0.004 0.000 0.219 4 A C 1.778 179.320 177.584 -0.071 0.000 1.169 4 A CA 1.437 53.455 52.037 -0.031 0.000 0.635 4 A CB -0.882 18.038 19.000 -0.134 0.000 0.810 4 A HN 0.549 nan 8.150 nan 0.000 0.446 5 Y N -0.524 119.808 120.300 0.053 0.000 2.200 5 Y HA -0.149 4.401 4.550 0.001 0.000 0.290 5 Y C 2.598 178.548 175.900 0.085 0.000 1.137 5 Y CA 1.497 59.642 58.100 0.075 0.000 1.163 5 Y CB -0.371 38.189 38.460 0.166 0.000 0.988 5 Y HN 0.108 nan 8.280 nan 0.000 0.518 6 V N 0.046 120.116 119.914 0.260 0.000 2.270 6 V HA -0.273 3.845 4.120 -0.004 0.000 0.245 6 V C 1.757 177.908 176.094 0.096 0.000 1.043 6 V CA 2.148 64.553 62.300 0.176 0.000 1.014 6 V CB -0.518 31.414 31.823 0.181 0.000 0.645 6 V HN 0.359 nan 8.190 nan 0.000 0.447 7 D N -0.122 120.321 120.400 0.071 0.000 2.085 7 D HA -0.104 4.534 4.640 -0.004 0.000 0.199 7 D C 2.293 178.592 176.300 -0.002 0.000 0.981 7 D CA 2.008 56.026 54.000 0.029 0.000 0.834 7 D CB -0.620 40.193 40.800 0.021 0.000 0.992 7 D HN 0.386 nan 8.370 nan 0.000 0.457 8 T N 0.113 114.647 114.554 -0.034 0.000 2.809 8 T HA -0.021 4.327 4.350 -0.004 0.000 0.260 8 T C 2.197 176.856 174.700 -0.069 0.000 1.039 8 T CA 1.167 63.226 62.100 -0.069 0.000 1.141 8 T CB -0.168 68.627 68.868 -0.122 0.000 0.869 8 T HN -0.016 nan 8.240 nan 0.000 0.437 9 S N 0.813 116.471 115.700 -0.070 0.000 2.406 9 S HA 0.235 4.703 4.470 -0.004 0.000 0.224 9 S C 1.892 176.492 174.600 -0.001 0.000 1.030 9 S CA 0.527 58.694 58.200 -0.054 0.000 0.958 9 S CB -0.134 63.041 63.200 -0.041 0.000 0.811 9 S HN 0.261 nan 8.310 nan 0.000 0.489 10 L N 0.520 121.763 121.223 0.034 0.000 2.296 10 L HA 0.225 4.563 4.340 -0.004 0.000 0.193 10 L C 2.075 178.953 176.870 0.013 0.000 1.123 10 L CA 0.461 55.322 54.840 0.035 0.000 0.805 10 L CB -0.559 41.540 42.059 0.067 0.000 1.004 10 L HN 0.182 nan 8.230 nan 0.000 0.478 11 L N 0.166 121.398 121.223 0.014 0.000 2.079 11 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 11 L C 2.452 179.318 176.870 -0.006 0.000 1.081 11 L CA 1.411 56.252 54.840 0.001 0.000 0.752 11 L CB -1.151 40.910 42.059 0.003 0.000 0.896 11 L HN 0.423 nan 8.230 nan 0.000 0.433 12 G N -0.422 108.371 108.800 -0.012 0.000 2.559 12 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.216 12 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.216 12 G C 1.621 176.507 174.900 -0.023 0.000 1.126 12 G CA 1.047 46.134 45.100 -0.021 0.000 0.778 12 G HN 0.488 nan 8.290 nan 0.000 0.543 13 T N -2.823 111.719 114.554 -0.020 0.000 2.995 13 T HA 0.281 4.629 4.350 -0.004 0.000 0.269 13 T C 2.122 176.811 174.700 -0.018 0.000 1.091 13 T CA 1.072 63.159 62.100 -0.022 0.000 1.128 13 T CB -0.149 68.706 68.868 -0.023 0.000 0.891 13 T HN 1.242 nan 8.240 nan 0.000 0.492 14 G N 1.289 110.082 108.800 -0.012 0.000 2.179 14 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 14 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 14 G C 0.902 175.800 174.900 -0.004 0.000 0.977 14 G CA 0.444 45.539 45.100 -0.008 0.000 0.641 14 G HN 0.512 nan 8.290 nan 0.000 0.533 15 K N -0.654 119.743 120.400 -0.006 0.000 2.412 15 K HA 0.445 4.763 4.320 -0.004 0.000 0.202 15 K C 0.661 177.273 176.600 0.020 0.000 1.102 15 K CA 0.157 56.441 56.287 -0.005 0.000 1.027 15 K CB 1.068 33.548 32.500 -0.033 0.000 0.931 15 K HN 0.479 nan 8.250 nan 0.000 0.557 16 I N 2.661 123.242 120.570 0.018 0.000 2.439 16 I HA 0.066 4.233 4.170 -0.004 0.000 0.285 16 I C 0.472 176.596 176.117 0.012 0.000 1.021 16 I CA -0.368 60.951 61.300 0.031 0.000 1.091 16 I CB 1.887 39.898 38.000 0.017 0.000 1.242 16 I HN -0.032 nan 8.210 nan 0.000 0.439 17 D N 5.711 126.124 120.400 0.021 0.000 2.346 17 D HA 0.052 4.690 4.640 -0.004 0.000 0.206 17 D C 0.486 176.723 176.300 -0.105 0.000 1.001 17 D CA 0.361 54.353 54.000 -0.014 0.000 0.871 17 D CB 0.542 41.354 40.800 0.020 0.000 0.943 17 D HN 0.339 nan 8.370 nan 0.000 0.518 18 R N -0.341 120.043 120.500 -0.193 0.000 2.626 18 R HA 0.751 5.089 4.340 -0.004 0.000 0.274 18 R C -1.360 174.675 176.300 -0.443 0.000 1.031 18 R CA -0.728 55.094 56.100 -0.464 0.000 0.898 18 R CB 2.662 32.366 30.300 -0.993 0.000 1.222 18 R HN 0.091 nan 8.270 nan 0.000 0.455 19 A N 1.129 123.798 122.820 -0.253 0.000 2.587 19 A HA 0.921 5.238 4.320 -0.004 0.000 0.293 19 A C -1.734 176.040 177.584 0.316 0.000 1.087 19 A CA -0.497 51.564 52.037 0.040 0.000 0.692 19 A CB 2.173 21.212 19.000 0.065 0.000 1.291 19 A HN 0.765 nan 8.150 nan 0.000 0.407 20 A N 0.378 123.404 122.820 0.343 0.000 2.556 20 A HA 0.824 5.142 4.320 -0.004 0.000 0.294 20 A C -1.329 176.327 177.584 0.121 0.000 1.091 20 A CA -0.393 51.789 52.037 0.241 0.000 0.704 20 A CB 0.994 20.108 19.000 0.191 0.000 1.300 20 A HN 0.873 nan 8.150 nan 0.000 0.406 21 I N 1.676 122.283 120.570 0.061 0.000 2.418 21 I HA 0.537 4.705 4.170 -0.004 0.000 0.287 21 I C -0.381 175.583 176.117 -0.256 0.000 1.008 21 I CA -0.961 60.295 61.300 -0.074 0.000 1.104 21 I CB 1.897 39.898 38.000 0.000 0.000 1.264 21 I HN 0.602 nan 8.210 nan 0.000 0.438 22 V N 2.346 121.997 119.914 -0.438 0.000 2.864 22 V HA 0.585 4.702 4.120 -0.004 0.000 0.314 22 V C 0.128 175.585 176.094 -1.062 0.000 1.073 22 V CA -0.611 61.317 62.300 -0.620 0.000 0.956 22 V CB 1.858 33.480 31.823 -0.334 0.000 1.023 22 V HN 0.743 nan 8.190 nan 0.000 0.435 23 S N 2.223 117.128 115.700 -1.325 0.000 2.558 23 S HA 0.116 4.584 4.470 -0.004 0.000 0.287 23 S C 1.203 175.443 174.600 -0.598 0.000 1.321 23 S CA 0.001 57.496 58.200 -1.174 0.000 1.048 23 S CB 0.377 63.267 63.200 -0.516 0.000 0.844 23 S HN 0.933 nan 8.310 nan 0.000 0.512 24 R N 2.773 122.999 120.500 -0.458 0.000 2.148 24 R HA -0.012 4.326 4.340 -0.004 0.000 0.223 24 R C 2.050 178.255 176.300 -0.157 0.000 1.088 24 R CA 1.354 57.283 56.100 -0.285 0.000 0.985 24 R CB -0.965 29.198 30.300 -0.229 0.000 0.880 24 R HN 0.767 nan 8.270 nan 0.000 0.451 25 A N -0.547 122.199 122.820 -0.123 0.000 2.167 25 A HA 0.135 4.452 4.320 -0.004 0.000 0.214 25 A C 1.289 178.838 177.584 -0.059 0.000 1.151 25 A CA 1.023 53.025 52.037 -0.059 0.000 0.735 25 A CB -0.133 18.852 19.000 -0.024 0.000 0.802 25 A HN 0.439 nan 8.150 nan 0.000 0.467 26 G N 0.434 109.171 108.800 -0.106 0.000 2.147 26 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.244 26 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.244 26 G C 0.331 175.189 174.900 -0.070 0.000 1.005 26 G CA 0.782 45.827 45.100 -0.092 0.000 0.713 26 G HN 0.792 nan 8.290 nan 0.000 0.515 27 D N -0.363 120.002 120.400 -0.059 0.000 2.349 27 D HA 0.265 4.903 4.640 -0.004 0.000 0.214 27 D C 0.948 177.246 176.300 -0.003 0.000 1.063 27 D CA 0.996 54.986 54.000 -0.017 0.000 0.847 27 D CB 0.035 40.843 40.800 0.014 0.000 0.933 27 D HN 1.244 nan 8.370 nan 0.000 0.513 28 S N -1.329 114.348 115.700 -0.039 0.000 2.595 28 S HA 0.415 4.882 4.470 -0.004 0.000 0.270 28 S C -1.275 173.270 174.600 -0.091 0.000 1.145 28 S CA -0.967 57.233 58.200 -0.000 0.000 0.825 28 S CB 1.459 64.741 63.200 0.137 0.000 1.107 28 S HN -0.096 nan 8.310 nan 0.000 0.461 29 V N 3.019 122.926 119.914 -0.012 0.000 2.364 29 V HA 0.293 4.411 4.120 -0.004 0.000 0.272 29 V C 0.318 176.506 176.094 0.157 0.000 1.036 29 V CA -0.417 61.869 62.300 -0.024 0.000 0.880 29 V CB 0.549 32.364 31.823 -0.013 0.000 0.991 29 V HN 0.980 nan 8.190 nan 0.000 0.460 30 W N 3.154 124.387 121.300 -0.113 0.000 2.523 30 W HA 0.502 5.158 4.660 -0.008 0.000 0.278 30 W C 0.837 177.364 176.519 0.014 0.000 1.236 30 W CA 0.312 57.585 57.345 -0.121 0.000 1.306 30 W CB -0.102 29.102 29.460 -0.427 0.000 1.101 30 W HN 0.648 nan 8.180 nan 0.000 0.577 31 A N -0.891 122.076 122.820 0.246 0.000 2.594 31 A HA 0.760 5.078 4.320 -0.004 0.000 0.296 31 A C -1.535 176.153 177.584 0.173 0.000 1.061 31 A CA -0.124 52.050 52.037 0.229 0.000 0.689 31 A CB 0.643 19.835 19.000 0.320 0.000 1.280 31 A HN 0.243 nan 8.150 nan 0.000 0.406 32 A N 0.664 123.582 122.820 0.165 0.000 2.589 32 A HA 0.831 5.149 4.320 -0.004 0.000 0.296 32 A C -0.008 177.681 177.584 0.176 0.000 1.062 32 A CA 0.197 52.344 52.037 0.184 0.000 0.686 32 A CB 0.859 19.947 19.000 0.146 0.000 1.282 32 A HN 2.357 nan 8.150 nan 0.000 0.404 33 S N 1.145 116.966 115.700 0.202 0.000 2.593 33 S HA 0.592 5.060 4.470 -0.004 0.000 0.269 33 S C 0.657 175.343 174.600 0.143 0.000 1.334 33 S CA 0.056 58.336 58.200 0.135 0.000 1.015 33 S CB 0.977 64.220 63.200 0.072 0.000 0.912 33 S HN 2.206 nan 8.310 nan 0.000 0.541 34 A N 1.130 124.005 122.820 0.091 0.000 2.548 34 A HA 0.497 4.815 4.320 -0.004 0.000 0.247 34 A C 1.554 179.194 177.584 0.094 0.000 1.067 34 A CA 0.095 52.180 52.037 0.080 0.000 0.757 34 A CB -1.582 17.449 19.000 0.050 0.000 0.996 34 A HN 2.437 nan 8.150 nan 0.000 0.504 35 G N 1.281 110.139 108.800 0.098 0.000 2.179 35 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.260 35 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.260 35 G C 0.115 175.115 174.900 0.167 0.000 0.977 35 G CA 0.470 45.627 45.100 0.096 0.000 0.641 35 G HN 1.241 nan 8.290 nan 0.000 0.533 36 F N 2.590 122.536 119.950 -0.006 0.000 2.329 36 F HA 0.471 4.995 4.527 -0.005 0.000 0.362 36 F C -0.060 175.741 175.800 0.002 0.000 1.113 36 F CA -1.167 56.827 58.000 -0.010 0.000 1.212 36 F CB 0.297 39.293 39.000 -0.007 0.000 1.509 36 F HN -0.025 nan 8.300 nan 0.000 0.546 37 N N 7.284 125.900 118.700 -0.140 0.000 2.437 37 N HA 0.326 5.064 4.740 -0.004 0.000 0.259 37 N C -0.961 174.389 175.510 -0.266 0.000 0.983 37 N CA -0.307 52.644 53.050 -0.164 0.000 0.937 37 N CB 2.224 40.672 38.487 -0.066 0.000 1.122 37 N HN 0.546 nan 8.380 nan 0.000 0.499 38 L N 1.739 122.790 121.223 -0.286 0.000 2.272 38 L HA 0.289 4.627 4.340 -0.004 0.000 0.289 38 L C 1.124 177.909 176.870 -0.142 0.000 1.032 38 L CA -0.718 53.970 54.840 -0.254 0.000 0.810 38 L CB 1.008 42.894 42.059 -0.288 0.000 1.205 38 L HN 0.472 nan 8.230 nan 0.000 0.422 39 S N 2.710 118.346 115.700 -0.107 0.000 2.589 39 S HA 0.251 4.719 4.470 -0.004 0.000 0.265 39 S C -1.811 172.751 174.600 -0.062 0.000 1.342 39 S CA -0.991 57.167 58.200 -0.070 0.000 1.005 39 S CB 0.895 64.062 63.200 -0.054 0.000 0.909 39 S HN 0.410 nan 8.310 nan 0.000 0.555 40 P HA -0.132 nan 4.420 nan 0.000 0.216 40 P C 1.629 178.906 177.300 -0.038 0.000 1.150 40 P CA 1.207 64.284 63.100 -0.038 0.000 0.837 40 P CB 0.006 31.691 31.700 -0.025 0.000 0.786 41 Q N -0.136 119.643 119.800 -0.035 0.000 2.084 41 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 41 Q C 1.983 177.961 176.000 -0.037 0.000 0.978 41 Q CA 1.470 57.254 55.803 -0.032 0.000 0.844 41 Q CB -0.201 28.521 28.738 -0.027 0.000 0.898 41 Q HN 0.310 nan 8.270 nan 0.000 0.426 42 E N 0.388 120.560 120.200 -0.046 0.000 2.047 42 E HA -0.181 4.167 4.350 -0.004 0.000 0.191 42 E C 2.109 178.675 176.600 -0.056 0.000 0.987 42 E CA 1.497 57.866 56.400 -0.051 0.000 0.799 42 E CB -0.272 29.390 29.700 -0.064 0.000 0.752 42 E HN 0.606 nan 8.360 nan 0.000 0.449 43 I N -1.019 119.512 120.570 -0.065 0.000 2.439 43 I HA -0.211 3.957 4.170 -0.004 0.000 0.251 43 I C 2.061 178.149 176.117 -0.047 0.000 1.139 43 I CA 1.169 62.429 61.300 -0.066 0.000 1.438 43 I CB -0.309 37.635 38.000 -0.094 0.000 1.085 43 I HN -0.016 nan 8.210 nan 0.000 0.427 44 Q N 1.725 121.500 119.800 -0.042 0.000 2.084 44 Q HA -0.075 4.263 4.340 -0.004 0.000 0.202 44 Q C 2.405 178.390 176.000 -0.026 0.000 0.978 44 Q CA 1.726 57.512 55.803 -0.030 0.000 0.844 44 Q CB -0.376 28.346 28.738 -0.026 0.000 0.898 44 Q HN 0.754 nan 8.270 nan 0.000 0.426 45 G N 0.789 109.568 108.800 -0.035 0.000 2.408 45 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 45 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 45 G C 1.363 176.225 174.900 -0.064 0.000 1.150 45 G CA 0.479 45.552 45.100 -0.044 0.000 0.776 45 G HN 0.239 nan 8.290 nan 0.000 0.542 46 L N 1.347 122.533 121.223 -0.061 0.000 2.027 46 L HA 0.233 4.571 4.340 -0.004 0.000 0.206 46 L C 3.039 179.892 176.870 -0.028 0.000 1.074 46 L CA 2.115 56.900 54.840 -0.093 0.000 0.745 46 L CB -0.751 41.283 42.059 -0.042 0.000 0.898 46 L HN 0.211 nan 8.230 nan 0.000 0.433 47 A N -0.214 122.650 122.820 0.072 0.000 1.908 47 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 47 A C 2.461 180.109 177.584 0.106 0.000 1.181 47 A CA 2.041 54.171 52.037 0.155 0.000 0.627 47 A CB -1.301 17.727 19.000 0.047 0.000 0.818 47 A HN 0.600 nan 8.150 nan 0.000 0.445 48 A N -0.559 122.274 122.820 0.021 0.000 1.972 48 A HA 0.116 4.434 4.320 -0.004 0.000 0.219 48 A C 2.396 179.962 177.584 -0.031 0.000 1.169 48 A CA 1.907 53.944 52.037 -0.000 0.000 0.635 48 A CB -1.379 17.611 19.000 -0.018 0.000 0.810 48 A HN 0.771 nan 8.150 nan 0.000 0.446 49 G N -0.907 107.830 108.800 -0.105 0.000 2.446 49 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 49 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 49 G C 1.289 176.053 174.900 -0.227 0.000 1.168 49 G CA 1.170 46.136 45.100 -0.224 0.000 0.771 49 G HN 0.454 nan 8.290 nan 0.000 0.551 50 F N 0.457 120.374 119.950 -0.055 0.000 2.269 50 F HA 0.019 4.546 4.527 -0.000 0.000 0.301 50 F C 2.859 178.636 175.800 -0.037 0.000 1.082 50 F CA 1.172 59.142 58.000 -0.050 0.000 1.360 50 F CB -0.105 38.863 39.000 -0.052 0.000 1.041 50 F HN 0.098 nan 8.300 nan 0.000 0.512 51 Q N -0.693 119.178 119.800 0.118 0.000 2.331 51 Q HA -0.034 4.304 4.340 -0.004 0.000 0.203 51 Q C 0.091 176.110 176.000 0.030 0.000 0.944 51 Q CA 0.861 56.702 55.803 0.064 0.000 0.892 51 Q CB 0.069 28.834 28.738 0.045 0.000 0.983 51 Q HN 0.150 nan 8.270 nan 0.000 0.482 52 D N -1.478 118.926 120.400 0.006 0.000 2.621 52 D HA 0.197 4.834 4.640 -0.004 0.000 0.274 52 D C -2.285 173.997 176.300 -0.031 0.000 1.215 52 D CA -1.832 52.165 54.000 -0.004 0.000 0.810 52 D CB 0.878 41.675 40.800 -0.005 0.000 1.248 52 D HN -0.148 nan 8.370 nan 0.000 0.517 53 P HA -0.020 nan 4.420 nan 0.000 0.218 53 P C -1.588 175.694 177.300 -0.030 0.000 1.149 53 P CA 0.764 63.816 63.100 -0.079 0.000 0.817 53 P CB -0.375 31.294 31.700 -0.051 0.000 0.785 54 P HA -0.127 nan 4.420 nan 0.000 0.222 54 P C 1.632 179.015 177.300 0.138 0.000 1.147 54 P CA 1.620 64.816 63.100 0.161 0.000 0.790 54 P CB -0.640 31.123 31.700 0.105 0.000 0.780 55 S N -1.541 114.182 115.700 0.039 0.000 2.423 55 S HA -0.105 4.363 4.470 -0.004 0.000 0.231 55 S C 1.843 176.433 174.600 -0.017 0.000 1.014 55 S CA 0.912 59.122 58.200 0.018 0.000 0.965 55 S CB -1.122 62.074 63.200 -0.008 0.000 0.785 55 S HN -0.070 nan 8.310 nan 0.000 0.495 56 M N 0.527 120.066 119.600 -0.103 0.000 2.358 56 M HA 0.088 4.566 4.480 -0.004 0.000 0.264 56 M C 1.547 177.717 176.300 -0.216 0.000 1.064 56 M CA 0.906 56.081 55.300 -0.207 0.000 1.093 56 M CB -1.512 30.875 32.600 -0.355 0.000 1.401 56 M HN 0.366 nan 8.290 nan 0.000 0.440 57 F N 0.001 119.929 119.950 -0.037 0.000 2.146 57 F HA -0.052 4.472 4.527 -0.005 0.000 0.298 57 F C 2.581 178.374 175.800 -0.012 0.000 1.096 57 F CA 1.262 59.250 58.000 -0.020 0.000 1.275 57 F CB -0.961 38.027 39.000 -0.019 0.000 1.008 57 F HN 0.230 nan 8.300 nan 0.000 0.480 58 G N -0.459 108.435 108.800 0.155 0.000 2.421 58 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.216 58 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.216 58 G C 1.712 176.639 174.900 0.045 0.000 1.171 58 G CA 1.505 46.655 45.100 0.083 0.000 0.775 58 G HN 0.394 nan 8.290 nan 0.000 0.543 59 T N -1.729 112.835 114.554 0.017 0.000 2.985 59 T HA 0.382 4.730 4.350 -0.004 0.000 0.266 59 T C 1.551 176.250 174.700 -0.002 0.000 1.076 59 T CA 1.096 63.195 62.100 -0.002 0.000 1.135 59 T CB -0.323 68.531 68.868 -0.023 0.000 0.890 59 T HN 1.603 nan 8.240 nan 0.000 0.480 60 G N 1.292 110.086 108.800 -0.009 0.000 2.741 60 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.222 60 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.222 60 G C -0.695 174.191 174.900 -0.023 0.000 1.364 60 G CA -0.387 44.710 45.100 -0.006 0.000 0.866 60 G HN 0.729 nan 8.290 nan 0.000 0.555 61 I N 0.414 121.001 120.570 0.028 0.000 2.355 61 I HA 0.452 4.619 4.170 -0.004 0.000 0.288 61 I C 0.293 176.490 176.117 0.134 0.000 0.999 61 I CA -0.536 60.788 61.300 0.039 0.000 1.163 61 I CB 1.504 39.518 38.000 0.023 0.000 1.316 61 I HN 0.386 nan 8.210 nan 0.000 0.454 62 I N 7.634 128.245 120.570 0.068 0.000 2.307 62 I HA 0.440 4.608 4.170 -0.004 0.000 0.289 62 I C -0.627 175.535 176.117 0.074 0.000 1.021 62 I CA -0.300 61.047 61.300 0.078 0.000 1.224 62 I CB 0.741 38.752 38.000 0.019 0.000 1.376 62 I HN 0.363 nan 8.210 nan 0.000 0.470 63 L N 5.660 126.976 121.223 0.155 0.000 2.431 63 L HA 0.555 4.893 4.340 -0.004 0.000 0.266 63 L C 0.615 177.529 176.870 0.073 0.000 0.978 63 L CA -0.858 54.030 54.840 0.080 0.000 0.822 63 L CB 2.019 44.138 42.059 0.101 0.000 1.310 63 L HN 0.761 nan 8.230 nan 0.000 0.409 64 A N 2.422 125.187 122.820 -0.092 0.000 2.704 64 A HA -0.048 4.270 4.320 -0.004 0.000 0.299 64 A C 1.317 178.897 177.584 -0.006 0.000 1.507 64 A CA 1.206 53.188 52.037 -0.092 0.000 0.776 64 A CB -1.911 17.027 19.000 -0.103 0.000 1.027 64 A HN 1.900 nan 8.150 nan 0.000 0.475 65 G N -2.543 106.249 108.800 -0.013 0.000 2.155 65 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.257 65 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.257 65 G C -0.071 174.815 174.900 -0.023 0.000 0.983 65 G CA 1.497 46.587 45.100 -0.016 0.000 0.676 65 G HN 2.132 nan 8.290 nan 0.000 0.528 66 Q N -0.051 119.741 119.800 -0.013 0.000 2.337 66 Q HA 0.659 4.996 4.340 -0.004 0.000 0.270 66 Q C -0.272 175.633 176.000 -0.157 0.000 1.043 66 Q CA -0.867 54.864 55.803 -0.120 0.000 0.794 66 Q CB 1.102 29.723 28.738 -0.195 0.000 1.281 66 Q HN 0.307 nan 8.270 nan 0.000 0.446 67 K N 3.162 123.440 120.400 -0.204 0.000 2.172 67 K HA 0.364 4.682 4.320 -0.004 0.000 0.276 67 K C -1.276 175.156 176.600 -0.279 0.000 1.013 67 K CA -0.333 55.878 56.287 -0.126 0.000 0.913 67 K CB 0.549 33.011 32.500 -0.062 0.000 1.055 67 K HN 0.647 nan 8.250 nan 0.000 0.461 68 Y N 2.010 122.311 120.300 0.001 0.000 2.468 68 Y HA 0.301 4.850 4.550 -0.002 0.000 0.342 68 Y C 0.245 176.146 175.900 0.000 0.000 1.021 68 Y CA -1.153 56.947 58.100 0.001 0.000 1.079 68 Y CB 1.518 39.977 38.460 -0.002 0.000 1.226 68 Y HN 0.222 nan 8.280 nan 0.000 0.460 69 I N 1.729 122.391 120.570 0.154 0.000 2.598 69 I HA 0.006 4.173 4.170 -0.004 0.000 0.284 69 I C 0.374 176.562 176.117 0.119 0.000 1.140 69 I CA -0.622 60.749 61.300 0.119 0.000 1.420 69 I CB -0.113 37.953 38.000 0.110 0.000 1.387 69 I HN 0.656 nan 8.210 nan 0.000 0.553 70 T N 7.339 121.934 114.554 0.069 0.000 2.799 70 T HA 0.234 4.582 4.350 -0.004 0.000 0.296 70 T C 1.091 175.862 174.700 0.118 0.000 0.947 70 T CA -0.180 61.882 62.100 -0.063 0.000 1.141 70 T CB 0.638 69.262 68.868 -0.407 0.000 0.891 70 T HN 0.439 nan 8.240 nan 0.000 0.533 71 I N 1.837 122.476 120.570 0.114 0.000 3.883 71 I HA 0.260 4.428 4.170 -0.004 0.000 0.305 71 I C 0.991 177.264 176.117 0.259 0.000 1.247 71 I CA 0.638 62.090 61.300 0.254 0.000 1.350 71 I CB 0.038 38.170 38.000 0.219 0.000 1.194 71 I HN 0.502 nan 8.210 nan 0.000 0.441 72 R N 0.962 121.482 120.500 0.034 0.000 2.604 72 R HA 0.695 5.033 4.340 -0.004 0.000 0.281 72 R C -1.693 174.411 176.300 -0.326 0.000 1.020 72 R CA -0.417 55.623 56.100 -0.100 0.000 0.899 72 R CB 2.215 32.275 30.300 -0.401 0.000 1.205 72 R HN -0.017 nan 8.270 nan 0.000 0.450 73 A N 3.996 126.661 122.820 -0.259 0.000 2.476 73 A HA 0.497 4.814 4.320 -0.004 0.000 0.280 73 A C -1.335 176.188 177.584 -0.101 0.000 1.081 73 A CA -0.649 51.202 52.037 -0.310 0.000 0.753 73 A CB 1.156 19.820 19.000 -0.561 0.000 1.248 73 A HN 0.852 nan 8.150 nan 0.000 0.424 74 E N 0.687 120.835 120.200 -0.087 0.000 2.450 74 E HA 0.568 4.916 4.350 -0.004 0.000 0.272 74 E C 1.200 177.845 176.600 0.074 0.000 0.967 74 E CA -0.698 55.701 56.400 -0.002 0.000 0.818 74 E CB 0.918 30.613 29.700 -0.008 0.000 1.401 74 E HN 0.517 nan 8.360 nan 0.000 0.450 75 G N 0.418 109.271 108.800 0.088 0.000 2.505 75 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.220 75 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.220 75 G C 1.171 176.201 174.900 0.217 0.000 1.145 75 G CA 1.053 46.233 45.100 0.133 0.000 0.761 75 G HN 0.161 nan 8.290 nan 0.000 0.571 76 R N -0.519 120.072 120.500 0.152 0.000 2.373 76 R HA 0.255 4.593 4.340 -0.004 0.000 0.221 76 R C -0.126 176.306 176.300 0.220 0.000 0.893 76 R CA 0.138 56.284 56.100 0.075 0.000 1.049 76 R CB 0.681 30.980 30.300 -0.002 0.000 1.119 76 R HN 0.222 nan 8.270 nan 0.000 0.535 77 S N 0.993 116.844 115.700 0.250 0.000 2.594 77 S HA 0.581 5.049 4.470 -0.004 0.000 0.296 77 S C -0.430 174.158 174.600 -0.020 0.000 1.124 77 S CA -0.506 57.792 58.200 0.163 0.000 1.011 77 S CB 2.069 65.232 63.200 -0.063 0.000 1.016 77 S HN 0.031 nan 8.310 nan 0.000 0.485 78 I N 4.088 124.687 120.570 0.048 0.000 2.439 78 I HA 0.397 4.565 4.170 -0.004 0.000 0.283 78 I C -1.484 174.716 176.117 0.139 0.000 1.023 78 I CA -0.664 60.547 61.300 -0.150 0.000 1.100 78 I CB 1.134 38.883 38.000 -0.419 0.000 1.238 78 I HN 0.493 nan 8.210 nan 0.000 0.445 79 Y N 3.763 124.012 120.300 -0.085 0.000 2.409 79 Y HA 0.817 5.365 4.550 -0.003 0.000 0.339 79 Y C 0.600 176.463 175.900 -0.062 0.000 1.033 79 Y CA -1.879 56.197 58.100 -0.040 0.000 1.094 79 Y CB 2.032 40.503 38.460 0.018 0.000 1.210 79 Y HN 0.519 nan 8.280 nan 0.000 0.456 80 G N 1.575 110.438 108.800 0.105 0.000 2.574 80 G HA2 0.689 4.646 3.960 -0.004 0.000 0.299 80 G HA3 0.689 4.646 3.960 -0.004 0.000 0.299 80 G C -1.576 173.381 174.900 0.096 0.000 1.298 80 G CA -1.217 43.925 45.100 0.070 0.000 0.952 80 G HN 0.583 nan 8.290 nan 0.000 0.477 81 K N -0.543 119.963 120.400 0.176 0.000 2.375 81 K HA 0.776 5.094 4.320 -0.004 0.000 0.249 81 K C -1.917 174.807 176.600 0.208 0.000 0.942 81 K CA -1.050 55.338 56.287 0.168 0.000 0.806 81 K CB 2.635 35.225 32.500 0.150 0.000 1.227 81 K HN 0.387 nan 8.250 nan 0.000 0.430 82 L N 3.760 125.072 121.223 0.149 0.000 2.490 82 L HA 0.177 4.515 4.340 -0.004 0.000 0.256 82 L C 0.143 177.030 176.870 0.027 0.000 1.089 82 L CA 0.512 55.384 54.840 0.053 0.000 0.916 82 L CB 0.464 42.502 42.059 -0.035 0.000 1.188 82 L HN 1.029 nan 8.230 nan 0.000 0.476 83 Q N 2.102 121.923 119.800 0.035 0.000 1.959 83 Q HA -0.371 3.966 4.340 -0.004 0.000 0.375 83 Q C 0.308 176.341 176.000 0.055 0.000 0.685 83 Q CA 2.260 58.086 55.803 0.038 0.000 0.942 83 Q CB -0.850 27.902 28.738 0.023 0.000 2.698 83 Q HN 0.626 nan 8.270 nan 0.000 0.782 84 K N 1.614 122.044 120.400 0.050 0.000 2.404 84 K HA 0.149 4.467 4.320 -0.004 0.000 0.194 84 K C 0.310 176.958 176.600 0.080 0.000 1.023 84 K CA 0.184 56.519 56.287 0.081 0.000 1.094 84 K CB 0.291 32.831 32.500 0.068 0.000 0.841 84 K HN 0.247 nan 8.250 nan 0.000 0.523 85 E N -0.223 119.950 120.200 -0.045 0.000 2.239 85 E HA 0.530 4.878 4.350 -0.004 0.000 0.261 85 E C 0.054 176.278 176.600 -0.627 0.000 1.016 85 E CA -0.865 55.332 56.400 -0.338 0.000 0.882 85 E CB 1.773 31.377 29.700 -0.160 0.000 1.190 85 E HN 0.146 nan 8.360 nan 0.000 0.415 86 G N -0.112 107.818 108.800 -1.450 0.000 2.430 86 G HA2 0.464 4.422 3.960 -0.004 0.000 0.300 86 G HA3 0.464 4.422 3.960 -0.004 0.000 0.300 86 G C -1.807 172.410 174.900 -1.138 0.000 1.330 86 G CA -0.830 43.654 45.100 -1.027 0.000 0.813 86 G HN 0.372 nan 8.290 nan 0.000 0.487 87 I N -1.433 118.751 120.570 -0.642 0.000 2.730 87 I HA 0.737 4.905 4.170 -0.004 0.000 0.298 87 I C -0.790 175.258 176.117 -0.115 0.000 1.089 87 I CA -1.282 59.781 61.300 -0.395 0.000 1.041 87 I CB 2.174 39.868 38.000 -0.511 0.000 1.235 87 I HN 0.322 nan 8.210 nan 0.000 0.423 88 I N 3.688 124.234 120.570 -0.040 0.000 2.418 88 I HA 0.422 4.590 4.170 -0.004 0.000 0.287 88 I C -0.928 175.243 176.117 0.091 0.000 1.008 88 I CA -0.458 60.826 61.300 -0.028 0.000 1.104 88 I CB 1.434 39.325 38.000 -0.182 0.000 1.264 88 I HN 0.673 nan 8.210 nan 0.000 0.438 89 C N 6.282 125.710 119.300 0.214 0.000 2.319 89 C HA 0.746 5.204 4.460 -0.004 0.000 0.323 89 C C 0.320 175.534 174.990 0.374 0.000 1.277 89 C CA -0.732 58.446 59.018 0.267 0.000 1.517 89 C CB 1.320 29.224 27.740 0.274 0.000 2.206 89 C HN 0.509 nan 8.230 nan 0.000 0.486 90 V N 2.863 122.909 119.914 0.220 0.000 2.531 90 V HA 0.711 4.829 4.120 -0.004 0.000 0.301 90 V C 0.328 176.335 176.094 -0.146 0.000 1.034 90 V CA -0.381 61.985 62.300 0.110 0.000 0.865 90 V CB 1.591 33.481 31.823 0.112 0.000 0.995 90 V HN 1.035 nan 8.190 nan 0.000 0.424 91 A N 3.597 126.154 122.820 -0.437 0.000 2.366 91 A HA 0.714 5.032 4.320 -0.004 0.000 0.272 91 A C 0.680 178.104 177.584 -0.267 0.000 1.135 91 A CA 0.212 51.895 52.037 -0.590 0.000 0.804 91 A CB 0.496 18.880 19.000 -1.026 0.000 1.064 91 A HN 1.022 nan 8.150 nan 0.000 0.499 92 T N -0.063 114.375 114.554 -0.193 0.000 2.920 92 T HA 0.321 4.668 4.350 -0.004 0.000 0.292 92 T C 1.258 175.908 174.700 -0.085 0.000 1.093 92 T CA 0.167 62.220 62.100 -0.078 0.000 0.944 92 T CB 0.468 69.341 68.868 0.010 0.000 1.605 92 T HN 0.564 nan 8.240 nan 0.000 0.590 93 K N -0.601 119.789 120.400 -0.016 0.000 2.062 93 K HA 0.138 4.455 4.320 -0.004 0.000 0.205 93 K C 1.914 178.507 176.600 -0.012 0.000 1.051 93 K CA 1.077 57.354 56.287 -0.016 0.000 0.941 93 K CB -0.267 32.236 32.500 0.005 0.000 0.719 93 K HN 0.564 nan 8.250 nan 0.000 0.440 94 L N 0.006 121.256 121.223 0.045 0.000 2.609 94 L HA 0.184 4.521 4.340 -0.004 0.000 0.230 94 L C 0.818 177.624 176.870 -0.106 0.000 1.087 94 L CA -0.462 54.434 54.840 0.092 0.000 0.874 94 L CB 0.967 43.219 42.059 0.322 0.000 1.114 94 L HN 0.338 nan 8.230 nan 0.000 0.488 95 C N -1.444 117.722 119.300 -0.225 0.000 3.213 95 C HA 0.715 5.173 4.460 -0.004 0.000 0.319 95 C C -0.568 174.183 174.990 -0.399 0.000 1.386 95 C CA -1.142 57.561 59.018 -0.525 0.000 1.494 95 C CB 1.533 28.890 27.740 -0.638 0.000 1.905 95 C HN 0.091 nan 8.230 nan 0.000 0.456 96 I N 1.922 122.239 120.570 -0.421 0.000 2.447 96 I HA 0.395 4.562 4.170 -0.004 0.000 0.287 96 I C -0.560 175.454 176.117 -0.171 0.000 1.023 96 I CA -0.407 60.727 61.300 -0.277 0.000 1.083 96 I CB 1.558 39.443 38.000 -0.192 0.000 1.245 96 I HN 0.560 nan 8.210 nan 0.000 0.434 97 L N 6.766 127.945 121.223 -0.074 0.000 2.305 97 L HA 0.470 4.808 4.340 -0.004 0.000 0.281 97 L C -0.494 176.413 176.870 0.063 0.000 1.085 97 L CA -0.721 54.124 54.840 0.009 0.000 0.813 97 L CB 1.124 43.211 42.059 0.046 0.000 1.157 97 L HN 0.281 nan 8.230 nan 0.000 0.436 98 V N 2.426 122.396 119.914 0.093 0.000 2.378 98 V HA 0.341 4.458 4.120 -0.004 0.000 0.288 98 V C -0.108 176.080 176.094 0.157 0.000 1.016 98 V CA -0.299 62.087 62.300 0.142 0.000 0.840 98 V CB 1.623 33.556 31.823 0.183 0.000 0.994 98 V HN 0.775 nan 8.190 nan 0.000 0.431 99 S N 2.938 118.697 115.700 0.099 0.000 2.596 99 S HA 0.473 4.940 4.470 -0.004 0.000 0.318 99 S C -0.728 173.887 174.600 0.024 0.000 1.097 99 S CA -0.485 57.749 58.200 0.056 0.000 1.080 99 S CB 0.741 63.965 63.200 0.040 0.000 0.991 99 S HN 0.877 nan 8.310 nan 0.000 0.471 100 H N 2.750 121.731 119.070 -0.149 0.000 2.502 100 H HA 0.531 5.085 4.556 -0.004 0.000 0.327 100 H C -0.872 174.398 175.328 -0.098 0.000 1.099 100 H CA -0.459 55.464 56.048 -0.209 0.000 1.323 100 H CB 0.428 29.975 29.762 -0.358 0.000 1.450 100 H HN 0.673 nan 8.280 nan 0.000 0.502 101 Y N 4.037 124.068 120.300 -0.448 0.000 2.446 101 Y HA 0.615 5.162 4.550 -0.005 0.000 0.345 101 Y C -3.038 172.744 175.900 -0.198 0.000 0.984 101 Y CA -3.436 54.531 58.100 -0.222 0.000 1.058 101 Y CB 1.023 39.372 38.460 -0.185 0.000 1.220 101 Y HN 0.439 nan 8.280 nan 0.000 0.455 102 P HA 0.127 nan 4.420 nan 0.000 0.293 102 P C 0.285 177.657 177.300 0.119 0.000 1.304 102 P CA -0.219 62.936 63.100 0.091 0.000 0.767 102 P CB 1.357 33.116 31.700 0.098 0.000 1.247 103 E N -0.431 119.819 120.200 0.083 0.000 2.114 103 E HA -0.221 4.127 4.350 -0.004 0.000 0.199 103 E C 1.369 178.022 176.600 0.087 0.000 1.008 103 E CA 2.421 58.869 56.400 0.080 0.000 0.810 103 E CB -0.354 29.378 29.700 0.053 0.000 0.739 103 E HN 0.565 nan 8.360 nan 0.000 0.456 104 T N -2.024 112.573 114.554 0.071 0.000 3.088 104 T HA -0.028 4.319 4.350 -0.004 0.000 0.259 104 T C 0.991 175.713 174.700 0.035 0.000 1.122 104 T CA 0.630 62.758 62.100 0.046 0.000 1.095 104 T CB -0.008 68.878 68.868 0.031 0.000 0.930 104 T HN 0.111 nan 8.240 nan 0.000 0.508 105 T N 1.306 115.894 114.554 0.058 0.000 2.829 105 T HA 0.590 4.938 4.350 -0.004 0.000 0.282 105 T C -0.118 174.529 174.700 -0.089 0.000 0.990 105 T CA -1.032 61.059 62.100 -0.016 0.000 1.028 105 T CB 0.591 69.438 68.868 -0.035 0.000 0.951 105 T HN 0.276 nan 8.240 nan 0.000 0.460 106 L N 5.888 127.024 121.223 -0.145 0.000 2.426 106 L HA 0.246 4.584 4.340 -0.004 0.000 0.271 106 L C -1.172 175.434 176.870 -0.440 0.000 1.169 106 L CA -1.990 52.736 54.840 -0.191 0.000 0.836 106 L CB 0.756 42.743 42.059 -0.121 0.000 1.112 106 L HN 0.544 nan 8.230 nan 0.000 0.465 107 P HA -0.193 nan 4.420 nan 0.000 0.216 107 P C 1.460 178.473 177.300 -0.479 0.000 1.154 107 P CA 1.555 64.230 63.100 -0.709 0.000 0.865 107 P CB 0.124 31.683 31.700 -0.236 0.000 0.789 108 G N -0.010 108.632 108.800 -0.264 0.000 2.469 108 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.219 108 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.219 108 G C 1.418 176.204 174.900 -0.189 0.000 1.150 108 G CA 0.826 45.822 45.100 -0.173 0.000 0.763 108 G HN 0.317 nan 8.290 nan 0.000 0.561 109 E N 0.639 120.710 120.200 -0.215 0.000 2.051 109 E HA -0.056 4.292 4.350 -0.004 0.000 0.192 109 E C 2.961 179.439 176.600 -0.203 0.000 0.991 109 E CA 0.858 57.152 56.400 -0.176 0.000 0.799 109 E CB -0.242 29.361 29.700 -0.161 0.000 0.748 109 E HN 0.419 nan 8.360 nan 0.000 0.449 110 A N 1.660 124.284 122.820 -0.327 0.000 1.898 110 A HA -0.066 4.252 4.320 -0.004 0.000 0.216 110 A C 2.413 179.846 177.584 -0.253 0.000 1.181 110 A CA 1.609 53.470 52.037 -0.294 0.000 0.620 110 A CB -0.614 18.113 19.000 -0.454 0.000 0.819 110 A HN 0.281 nan 8.150 nan 0.000 0.442 111 A N 0.420 123.034 122.820 -0.344 0.000 1.858 111 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 111 A C 2.079 179.585 177.584 -0.131 0.000 1.190 111 A CA 2.477 54.310 52.037 -0.341 0.000 0.617 111 A CB -0.563 18.184 19.000 -0.422 0.000 0.827 111 A HN 0.539 nan 8.150 nan 0.000 0.443 112 K N 0.183 120.523 120.400 -0.099 0.000 2.020 112 K HA -0.154 4.163 4.320 -0.004 0.000 0.212 112 K C 1.640 178.226 176.600 -0.024 0.000 1.050 112 K CA 2.184 58.448 56.287 -0.039 0.000 0.929 112 K CB -0.618 31.855 32.500 -0.044 0.000 0.714 112 K HN 0.492 nan 8.250 nan 0.000 0.443 113 I N 0.236 120.779 120.570 -0.045 0.000 2.142 113 I HA -0.269 3.898 4.170 -0.004 0.000 0.240 113 I C 2.615 178.733 176.117 0.001 0.000 1.078 113 I CA 1.903 63.188 61.300 -0.025 0.000 1.343 113 I CB -0.634 37.344 38.000 -0.037 0.000 1.046 113 I HN 0.498 nan 8.210 nan 0.000 0.405 114 T N -0.585 113.966 114.554 -0.005 0.000 2.985 114 T HA -0.104 4.244 4.350 -0.004 0.000 0.266 114 T C 1.775 176.509 174.700 0.057 0.000 1.076 114 T CA 0.938 63.056 62.100 0.030 0.000 1.135 114 T CB -0.135 68.750 68.868 0.027 0.000 0.890 114 T HN 0.210 nan 8.240 nan 0.000 0.480 115 E N 1.209 121.442 120.200 0.056 0.000 2.077 115 E HA -0.051 4.297 4.350 -0.004 0.000 0.193 115 E C 2.537 179.187 176.600 0.083 0.000 0.989 115 E CA 1.324 57.776 56.400 0.087 0.000 0.800 115 E CB -0.639 29.121 29.700 0.100 0.000 0.746 115 E HN 0.700 nan 8.360 nan 0.000 0.452 116 A N 1.297 124.158 122.820 0.069 0.000 1.873 116 A HA -0.148 4.170 4.320 -0.004 0.000 0.215 116 A C 2.260 179.916 177.584 0.119 0.000 1.186 116 A CA 1.182 53.267 52.037 0.081 0.000 0.616 116 A CB -0.682 18.349 19.000 0.051 0.000 0.823 116 A HN 0.232 nan 8.150 nan 0.000 0.442 117 L N -0.250 121.032 121.223 0.099 0.000 2.127 117 L HA -0.105 4.233 4.340 -0.004 0.000 0.211 117 L C 2.629 179.618 176.870 0.199 0.000 1.089 117 L CA 1.928 56.851 54.840 0.138 0.000 0.757 117 L CB -0.648 41.482 42.059 0.119 0.000 0.899 117 L HN 0.378 nan 8.230 nan 0.000 0.434 118 A N -0.927 121.979 122.820 0.142 0.000 1.855 118 A HA -0.200 4.118 4.320 -0.004 0.000 0.215 118 A C 2.045 179.710 177.584 0.135 0.000 1.191 118 A CA 1.772 53.881 52.037 0.120 0.000 0.613 118 A CB -0.791 18.256 19.000 0.078 0.000 0.829 118 A HN 0.484 nan 8.150 nan 0.000 0.442 119 D N -1.590 118.889 120.400 0.132 0.000 2.149 119 D HA -0.177 4.461 4.640 -0.004 0.000 0.198 119 D C 1.671 178.060 176.300 0.149 0.000 0.990 119 D CA 1.660 55.730 54.000 0.117 0.000 0.839 119 D CB -0.441 40.421 40.800 0.103 0.000 0.948 119 D HN 0.619 nan 8.370 nan 0.000 0.460 120 Y N 1.577 121.922 120.300 0.076 0.000 2.097 120 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 120 Y C 2.342 178.306 175.900 0.108 0.000 1.152 120 Y CA 1.502 59.657 58.100 0.092 0.000 1.136 120 Y CB -0.497 38.031 38.460 0.112 0.000 0.975 120 Y HN -0.104 nan 8.280 nan 0.000 0.498 121 L N -1.007 120.387 121.223 0.285 0.000 2.042 121 L HA -0.255 4.083 4.340 -0.004 0.000 0.210 121 L C 2.370 179.326 176.870 0.144 0.000 1.076 121 L CA 1.212 56.172 54.840 0.200 0.000 0.749 121 L CB -0.716 41.476 42.059 0.221 0.000 0.893 121 L HN 0.179 nan 8.230 nan 0.000 0.432 122 V N 0.081 120.055 119.914 0.100 0.000 2.295 122 V HA -0.237 3.881 4.120 -0.004 0.000 0.246 122 V C 2.635 178.739 176.094 0.016 0.000 1.049 122 V CA 2.044 64.378 62.300 0.057 0.000 1.024 122 V CB -1.318 30.528 31.823 0.039 0.000 0.648 122 V HN 0.586 nan 8.190 nan 0.000 0.447 123 G N -0.152 108.640 108.800 -0.013 0.000 2.440 123 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.218 123 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.218 123 G C 1.581 176.432 174.900 -0.082 0.000 1.154 123 G CA 1.359 46.425 45.100 -0.057 0.000 0.767 123 G HN 0.436 nan 8.290 nan 0.000 0.552 124 V N 0.358 120.211 119.914 -0.102 0.000 2.871 124 V HA 0.311 4.429 4.120 -0.004 0.000 0.256 124 V C 2.122 178.228 176.094 0.019 0.000 1.082 124 V CA 1.429 63.706 62.300 -0.038 0.000 1.105 124 V CB -0.408 31.403 31.823 -0.021 0.000 0.713 124 V HN 0.899 nan 8.190 nan 0.000 0.473 125 G N -1.839 106.964 108.800 0.006 0.000 2.159 125 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.170 125 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.170 125 G C -0.247 174.525 174.900 -0.212 0.000 1.007 125 G CA -0.327 44.697 45.100 -0.126 0.000 0.672 125 G HN 0.408 nan 8.290 nan 0.000 0.507 126 Y N 0.000 120.344 120.300 0.073 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 126 Y CA 0.000 58.199 58.100 0.164 0.000 1.940 126 Y CB 0.000 38.650 38.460 0.317 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758