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 2hyr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 L N 3.731 124.962 121.223 0.014 0.000 2.319 2 L HA 0.655 5.068 4.340 0.122 0.000 0.280 2 L C 0.696 177.580 176.870 0.023 0.000 1.099 2 L CA 0.103 54.959 54.840 0.027 0.000 0.828 2 L CB 1.573 43.658 42.059 0.043 0.000 1.150 2 L HN 0.756 nan 8.230 nan 0.000 0.442 3 T N 0.985 115.560 114.554 0.036 0.000 2.671 3 T HA 0.563 4.986 4.350 0.122 0.000 0.300 3 T C -1.709 173.061 174.700 0.118 0.000 1.238 3 T CA -0.597 61.535 62.100 0.054 0.000 1.020 3 T CB 1.359 70.222 68.868 -0.008 0.000 1.503 3 T HN 0.846 nan 8.240 nan 0.000 0.497 4 H N -0.530 118.509 119.070 -0.052 0.000 3.037 4 H HA 0.858 5.489 4.556 0.124 0.000 0.355 4 H C -0.960 174.313 175.328 -0.091 0.000 1.263 4 H CA -1.071 54.941 56.048 -0.061 0.000 1.129 4 H CB 1.482 31.201 29.762 -0.071 0.000 1.861 4 H HN 0.622 nan 8.280 nan 0.000 0.546 5 R N 1.388 121.785 120.500 -0.170 0.000 2.604 5 R HA 0.346 4.759 4.340 0.122 0.000 0.281 5 R C -1.624 174.438 176.300 -0.397 0.000 1.020 5 R CA -0.977 54.900 56.100 -0.372 0.000 0.899 5 R CB 1.889 31.970 30.300 -0.366 0.000 1.205 5 R HN 0.763 nan 8.270 nan 0.000 0.450 6 K N 3.951 124.049 120.400 -0.503 0.000 2.185 6 K HA 0.402 4.795 4.320 0.122 0.000 0.269 6 K C -1.444 174.785 176.600 -0.617 0.000 0.987 6 K CA -0.367 55.702 56.287 -0.364 0.000 0.865 6 K CB 0.713 33.111 32.500 -0.169 0.000 1.090 6 K HN 0.315 nan 8.250 nan 0.000 0.450 7 F N 1.778 121.723 119.950 -0.008 0.000 2.546 7 F HA 0.627 5.225 4.527 0.118 0.000 0.320 7 F C 0.803 176.605 175.800 0.002 0.000 1.076 7 F CA 0.074 58.071 58.000 -0.005 0.000 0.928 7 F CB 2.266 41.266 39.000 -0.001 0.000 1.189 7 F HN 0.837 nan 8.300 nan 0.000 0.465 8 G N 0.644 109.544 108.800 0.166 0.000 2.466 8 G HA2 0.348 4.381 3.960 0.122 0.000 0.316 8 G HA3 0.348 4.381 3.960 0.122 0.000 0.316 8 G C -0.388 174.546 174.900 0.056 0.000 1.270 8 G CA -0.578 44.584 45.100 0.103 0.000 0.982 8 G HN 1.143 nan 8.290 nan 0.000 0.506 9 G N -1.653 107.176 108.800 0.048 0.000 2.583 9 G HA2 0.682 4.715 3.960 0.122 0.000 0.280 9 G HA3 0.682 4.715 3.960 0.122 0.000 0.280 9 G C 1.282 176.196 174.900 0.024 0.000 1.376 9 G CA 1.086 46.205 45.100 0.032 0.000 1.043 9 G HN 1.947 nan 8.290 nan 0.000 0.538 10 S N -1.382 114.330 115.700 0.020 0.000 2.535 10 S HA 0.296 4.839 4.470 0.122 0.000 0.214 10 S C 1.240 175.854 174.600 0.023 0.000 0.980 10 S CA 0.263 58.473 58.200 0.016 0.000 0.907 10 S CB 0.146 63.353 63.200 0.011 0.000 0.790 10 S HN 0.845 nan 8.310 nan 0.000 0.510 11 G N 0.490 109.309 108.800 0.031 0.000 2.621 11 G HA2 0.536 4.569 3.960 0.122 0.000 0.271 11 G HA3 0.536 4.569 3.960 0.122 0.000 0.271 11 G C 0.505 175.435 174.900 0.049 0.000 1.236 11 G CA -0.059 45.063 45.100 0.037 0.000 0.958 11 G HN 1.262 nan 8.290 nan 0.000 0.512 12 G N -1.565 107.268 108.800 0.054 0.000 2.756 12 G HA2 0.145 4.178 3.960 0.122 0.000 0.678 12 G HA3 0.145 4.178 3.960 0.122 0.000 0.678 12 G C -0.157 174.790 174.900 0.078 0.000 1.349 12 G CA -0.062 45.082 45.100 0.073 0.000 0.847 12 G HN 1.350 nan 8.290 nan 0.000 0.548 13 S N 2.466 118.228 115.700 0.104 0.000 2.462 13 S HA 0.690 5.233 4.470 0.122 0.000 0.294 13 S C -1.614 173.077 174.600 0.152 0.000 1.144 13 S CA -0.587 57.679 58.200 0.110 0.000 1.088 13 S CB 1.732 64.997 63.200 0.107 0.000 1.009 13 S HN 0.810 nan 8.310 nan 0.000 0.484 14 P HA 0.291 nan 4.420 nan 0.000 0.268 14 P C -0.914 176.484 177.300 0.163 0.000 1.205 14 P CA -0.237 62.899 63.100 0.059 0.000 0.771 14 P CB 0.158 31.879 31.700 0.035 0.000 0.858 15 F N -1.236 118.740 119.950 0.043 0.000 2.629 15 F HA 0.727 5.312 4.527 0.097 0.000 0.316 15 F C -0.749 175.064 175.800 0.020 0.000 1.081 15 F CA -1.277 56.748 58.000 0.041 0.000 0.954 15 F CB 1.366 40.390 39.000 0.039 0.000 1.337 15 F HN 0.267 nan 8.300 nan 0.000 0.474 16 S N 0.024 115.861 115.700 0.228 0.000 2.532 16 S HA 0.553 5.096 4.470 0.122 0.000 0.301 16 S C 0.898 175.644 174.600 0.244 0.000 1.083 16 S CA -0.083 58.169 58.200 0.087 0.000 1.025 16 S CB 1.310 64.483 63.200 -0.045 0.000 1.056 16 S HN 1.188 nan 8.310 nan 0.000 0.494 17 G N 2.254 111.151 108.800 0.162 0.000 2.432 17 G HA2 -0.070 3.963 3.960 0.122 0.000 0.219 17 G HA3 -0.070 3.963 3.960 0.122 0.000 0.219 17 G C 0.517 175.467 174.900 0.083 0.000 1.135 17 G CA 0.431 45.621 45.100 0.150 0.000 0.767 17 G HN 0.557 nan 8.290 nan 0.000 0.550 18 L N 2.435 123.665 121.223 0.011 0.000 2.401 18 L HA 0.406 4.819 4.340 0.122 0.000 0.283 18 L C 1.483 178.356 176.870 0.005 0.000 1.151 18 L CA 0.160 54.986 54.840 -0.022 0.000 0.942 18 L CB 0.675 42.651 42.059 -0.139 0.000 1.283 18 L HN 0.100 nan 8.230 nan 0.000 0.442 19 S N 0.852 116.647 115.700 0.158 0.000 2.497 19 S HA 0.284 4.827 4.470 0.122 0.000 0.218 19 S C 0.520 175.375 174.600 0.425 0.000 1.023 19 S CA 0.266 58.629 58.200 0.271 0.000 0.913 19 S CB -0.041 63.264 63.200 0.175 0.000 0.800 19 S HN 0.687 nan 8.310 nan 0.000 0.505 20 S N 0.069 115.981 115.700 0.354 0.000 2.565 20 S HA 0.768 5.311 4.470 0.122 0.000 0.269 20 S C -1.376 173.370 174.600 0.244 0.000 1.153 20 S CA -1.015 57.362 58.200 0.296 0.000 0.835 20 S CB 1.079 64.372 63.200 0.155 0.000 1.122 20 S HN 0.318 nan 8.310 nan 0.000 0.462 21 I N 0.966 121.639 120.570 0.170 0.000 2.619 21 I HA 0.806 5.049 4.170 0.122 0.000 0.292 21 I C -0.197 175.911 176.117 -0.015 0.000 1.100 21 I CA -0.816 60.514 61.300 0.050 0.000 1.043 21 I CB 2.065 40.049 38.000 -0.027 0.000 1.239 21 I HN 1.071 nan 8.210 nan 0.000 0.420 22 A N 4.583 127.435 122.820 0.053 0.000 2.569 22 A HA 0.956 5.349 4.320 0.122 0.000 0.290 22 A C -1.143 176.532 177.584 0.152 0.000 1.136 22 A CA -0.660 51.467 52.037 0.150 0.000 0.710 22 A CB 2.114 21.174 19.000 0.101 0.000 1.303 22 A HN 0.715 nan 8.150 nan 0.000 0.413 23 V N -1.970 118.028 119.914 0.139 0.000 3.040 23 V HA 0.811 5.004 4.120 0.122 0.000 0.312 23 V C -0.705 175.363 176.094 -0.043 0.000 1.115 23 V CA -1.107 61.226 62.300 0.054 0.000 0.998 23 V CB 1.829 33.728 31.823 0.128 0.000 1.042 23 V HN 0.889 nan 8.190 nan 0.000 0.433 24 R N 2.103 122.586 120.500 -0.029 0.000 2.294 24 R HA 0.784 5.197 4.340 0.122 0.000 0.319 24 R C -0.411 175.904 176.300 0.025 0.000 0.984 24 R CA -0.111 55.987 56.100 -0.004 0.000 0.861 24 R CB 1.809 32.138 30.300 0.048 0.000 1.104 24 R HN 1.104 nan 8.270 nan 0.000 0.451 25 S N 0.358 116.064 115.700 0.011 0.000 2.564 25 S HA 0.808 5.351 4.470 0.122 0.000 0.274 25 S C -0.208 174.406 174.600 0.023 0.000 1.124 25 S CA -0.501 57.722 58.200 0.039 0.000 0.869 25 S CB 2.461 65.696 63.200 0.059 0.000 1.105 25 S HN 0.657 nan 8.310 nan 0.000 0.472 26 G N 0.742 109.544 108.800 0.004 0.000 3.341 26 G HA2 0.376 4.409 3.960 0.122 0.000 0.186 26 G HA3 0.376 4.409 3.960 0.122 0.000 0.186 26 G C 0.644 175.480 174.900 -0.106 0.000 1.430 26 G CA 0.161 45.234 45.100 -0.045 0.000 0.961 26 G HN 0.737 nan 8.290 nan 0.000 0.767 27 S N -0.106 115.442 115.700 -0.253 0.000 2.447 27 S HA 0.205 4.748 4.470 0.122 0.000 0.233 27 S C 0.128 174.490 174.600 -0.396 0.000 1.006 27 S CA 1.115 59.066 58.200 -0.414 0.000 0.957 27 S CB -0.255 62.508 63.200 -0.728 0.000 0.773 27 S HN 0.349 nan 8.310 nan 0.000 0.507 28 Y N -0.762 119.488 120.300 -0.083 0.000 2.698 28 Y HA 0.524 5.147 4.550 0.120 0.000 0.332 28 Y C -0.162 175.720 175.900 -0.030 0.000 1.119 28 Y CA -1.834 56.217 58.100 -0.082 0.000 1.109 28 Y CB 0.300 38.607 38.460 -0.255 0.000 1.308 28 Y HN -0.161 nan 8.280 nan 0.000 0.499 29 L N 1.912 123.262 121.223 0.211 0.000 2.342 29 L HA 0.168 4.581 4.340 0.122 0.000 0.285 29 L C -0.116 176.856 176.870 0.170 0.000 1.095 29 L CA 0.142 55.077 54.840 0.157 0.000 0.843 29 L CB 0.546 42.695 42.059 0.149 0.000 1.201 29 L HN 0.744 nan 8.230 nan 0.000 0.445 30 D N 2.325 122.833 120.400 0.180 0.000 2.144 30 D HA 0.031 4.744 4.640 0.122 0.000 0.200 30 D C 0.592 176.990 176.300 0.164 0.000 0.978 30 D CA 1.072 55.225 54.000 0.255 0.000 0.833 30 D CB 0.328 41.263 40.800 0.225 0.000 0.961 30 D HN 0.627 nan 8.370 nan 0.000 0.470 31 A N -0.469 122.393 122.820 0.071 0.000 2.604 31 A HA 0.592 4.985 4.320 0.122 0.000 0.295 31 A C -1.620 175.937 177.584 -0.044 0.000 1.067 31 A CA -0.646 51.359 52.037 -0.054 0.000 0.683 31 A CB 1.083 19.853 19.000 -0.382 0.000 1.281 31 A HN 0.104 nan 8.150 nan 0.000 0.407 32 I N 1.341 121.903 120.570 -0.013 0.000 2.493 32 I HA 0.695 4.938 4.170 0.122 0.000 0.298 32 I C -1.358 174.760 176.117 0.002 0.000 0.998 32 I CA -1.328 59.998 61.300 0.044 0.000 1.137 32 I CB 1.345 39.418 38.000 0.121 0.000 1.310 32 I HN 0.558 nan 8.210 nan 0.000 0.445 33 I N 8.197 128.774 120.570 0.011 0.000 2.411 33 I HA 0.363 4.606 4.170 0.122 0.000 0.284 33 I C -0.863 175.298 176.117 0.072 0.000 1.012 33 I CA -0.463 60.830 61.300 -0.012 0.000 1.119 33 I CB 1.422 39.400 38.000 -0.037 0.000 1.261 33 I HN 0.297 nan 8.210 nan 0.000 0.448 34 I N 5.598 126.236 120.570 0.113 0.000 2.382 34 I HA 0.261 4.504 4.170 0.122 0.000 0.286 34 I C -0.107 176.079 176.117 0.114 0.000 1.002 34 I CA -0.292 61.093 61.300 0.142 0.000 1.135 34 I CB 1.210 39.327 38.000 0.195 0.000 1.288 34 I HN 0.611 nan 8.210 nan 0.000 0.448 35 D N 5.321 125.787 120.400 0.109 0.000 2.811 35 D HA -0.200 4.513 4.640 0.122 0.000 0.231 35 D C 1.328 177.665 176.300 0.062 0.000 1.157 35 D CA 1.679 55.732 54.000 0.089 0.000 0.716 35 D CB -0.994 39.856 40.800 0.084 0.000 1.077 35 D HN 1.127 nan 8.370 nan 0.000 0.428 36 G N -2.438 106.395 108.800 0.055 0.000 2.205 36 G HA2 -0.332 3.701 3.960 0.122 0.000 0.261 36 G HA3 -0.332 3.701 3.960 0.122 0.000 0.261 36 G C 0.407 175.318 174.900 0.017 0.000 0.980 36 G CA 0.198 45.322 45.100 0.038 0.000 0.632 36 G HN 0.686 nan 8.290 nan 0.000 0.533 37 V N 1.240 121.151 119.914 -0.005 0.000 2.488 37 V HA 0.444 4.637 4.120 0.122 0.000 0.277 37 V C 0.608 176.543 176.094 -0.264 0.000 1.046 37 V CA -0.330 61.912 62.300 -0.096 0.000 0.986 37 V CB 1.174 32.957 31.823 -0.066 0.000 0.989 37 V HN 0.456 nan 8.190 nan 0.000 0.475 38 H N 4.657 123.518 119.070 -0.348 0.000 2.580 38 H HA 0.410 5.039 4.556 0.121 0.000 0.322 38 H C -0.454 174.581 175.328 -0.487 0.000 1.082 38 H CA -0.435 55.434 56.048 -0.298 0.000 1.383 38 H CB 0.469 30.152 29.762 -0.132 0.000 1.450 38 H HN 0.729 nan 8.280 nan 0.000 0.505 39 H N 4.185 123.270 119.070 0.025 0.000 2.991 39 H HA 0.405 5.031 4.556 0.117 0.000 0.304 39 H C 0.334 175.694 175.328 0.054 0.000 1.040 39 H CA 0.076 56.170 56.048 0.077 0.000 1.410 39 H CB 1.045 30.832 29.762 0.042 0.000 1.529 39 H HN 1.057 nan 8.280 nan 0.000 0.509 40 G N 1.494 110.442 108.800 0.247 0.000 2.270 40 G HA2 0.145 4.178 3.960 0.122 0.000 0.268 40 G HA3 0.145 4.178 3.960 0.122 0.000 0.268 40 G C -0.370 174.681 174.900 0.251 0.000 1.312 40 G CA -0.391 44.818 45.100 0.181 0.000 1.050 40 G HN 0.756 nan 8.290 nan 0.000 0.474 41 G N -1.428 107.492 108.800 0.200 0.000 2.753 41 G HA2 0.663 4.696 3.960 0.122 0.000 0.285 41 G HA3 0.663 4.696 3.960 0.122 0.000 0.285 41 G C 1.069 176.097 174.900 0.213 0.000 1.344 41 G CA 1.121 46.296 45.100 0.125 0.000 1.050 41 G HN 1.879 nan 8.290 nan 0.000 0.532 42 S N -1.230 114.516 115.700 0.075 0.000 2.557 42 S HA 0.360 4.903 4.470 0.122 0.000 0.223 42 S C 1.115 175.763 174.600 0.079 0.000 0.969 42 S CA 0.223 58.464 58.200 0.067 0.000 0.927 42 S CB 0.133 63.323 63.200 -0.016 0.000 0.806 42 S HN 0.860 nan 8.310 nan 0.000 0.489 43 G N 0.617 109.476 108.800 0.099 0.000 2.553 43 G HA2 0.547 4.580 3.960 0.122 0.000 0.278 43 G HA3 0.547 4.580 3.960 0.122 0.000 0.278 43 G C 0.693 175.655 174.900 0.102 0.000 1.349 43 G CA -0.099 45.063 45.100 0.103 0.000 1.037 43 G HN 1.220 nan 8.290 nan 0.000 0.508 44 G N -0.637 108.211 108.800 0.080 0.000 2.692 44 G HA2 -0.192 3.841 3.960 0.122 0.000 0.248 44 G HA3 -0.192 3.841 3.960 0.122 0.000 0.248 44 G C -0.314 174.607 174.900 0.035 0.000 1.340 44 G CA 0.064 45.195 45.100 0.051 0.000 0.896 44 G HN 0.920 nan 8.290 nan 0.000 0.570 45 N N -0.778 117.931 118.700 0.014 0.000 2.272 45 N HA 0.514 5.327 4.740 0.122 0.000 0.305 45 N C -0.615 174.878 175.510 -0.028 0.000 1.103 45 N CA -0.710 52.339 53.050 -0.001 0.000 0.791 45 N CB 2.210 40.692 38.487 -0.007 0.000 1.356 45 N HN 0.634 nan 8.380 nan 0.000 0.486 46 L N 1.730 122.939 121.223 -0.024 0.000 2.367 46 L HA 0.215 4.628 4.340 0.122 0.000 0.275 46 L C 0.786 177.593 176.870 -0.104 0.000 1.129 46 L CA 0.074 54.888 54.840 -0.043 0.000 0.839 46 L CB 0.376 42.435 42.059 -0.001 0.000 1.133 46 L HN 0.670 nan 8.230 nan 0.000 0.453 47 S N 5.430 121.012 115.700 -0.197 0.000 2.645 47 S HA 0.647 5.190 4.470 0.122 0.000 0.266 47 S C -2.382 172.163 174.600 -0.092 0.000 1.258 47 S CA -1.088 56.915 58.200 -0.328 0.000 0.990 47 S CB 0.341 63.064 63.200 -0.795 0.000 0.967 47 S HN 0.603 nan 8.310 nan 0.000 0.556 48 P HA 0.235 nan 4.420 nan 0.000 0.271 48 P C -0.563 176.842 177.300 0.176 0.000 1.233 48 P CA -0.215 62.934 63.100 0.081 0.000 0.789 48 P CB 0.010 31.782 31.700 0.120 0.000 0.951 49 T N 1.782 116.419 114.554 0.138 0.000 2.806 49 T HA 0.325 4.748 4.350 0.122 0.000 0.290 49 T C -0.476 174.318 174.700 0.156 0.000 0.966 49 T CA 0.026 62.215 62.100 0.148 0.000 1.060 49 T CB -0.167 68.747 68.868 0.076 0.000 0.927 49 T HN 0.150 nan 8.240 nan 0.000 0.485 50 F N 3.502 123.464 119.950 0.020 0.000 2.391 50 F HA 0.384 4.981 4.527 0.116 0.000 0.359 50 F C 0.277 175.966 175.800 -0.184 0.000 1.122 50 F CA -0.512 57.435 58.000 -0.089 0.000 1.120 50 F CB 0.647 39.540 39.000 -0.178 0.000 1.142 50 F HN 0.383 nan 8.300 nan 0.000 0.483 51 T N 7.247 121.544 114.554 -0.427 0.000 2.758 51 T HA 0.370 4.793 4.350 0.122 0.000 0.285 51 T C -0.500 174.015 174.700 -0.307 0.000 0.981 51 T CA -0.236 61.737 62.100 -0.211 0.000 0.965 51 T CB 0.190 68.995 68.868 -0.106 0.000 0.927 51 T HN 0.241 nan 8.240 nan 0.000 0.448 52 F N 1.933 121.933 119.950 0.084 0.000 2.471 52 F HA 0.471 5.028 4.527 0.050 0.000 0.353 52 F C 1.528 177.367 175.800 0.065 0.000 1.113 52 F CA -0.159 57.927 58.000 0.144 0.000 1.262 52 F CB 0.497 39.623 39.000 0.209 0.000 1.146 52 F HN 0.657 nan 8.300 nan 0.000 0.578 53 G N 0.840 109.772 108.800 0.221 0.000 2.616 53 G HA2 0.333 4.366 3.960 0.122 0.000 0.268 53 G HA3 0.333 4.366 3.960 0.122 0.000 0.268 53 G C -0.703 174.310 174.900 0.187 0.000 1.213 53 G CA -0.881 44.311 45.100 0.152 0.000 0.926 53 G HN 0.713 nan 8.290 nan 0.000 0.523 54 S N -0.764 115.021 115.700 0.141 0.000 2.525 54 S HA 0.393 4.936 4.470 0.122 0.000 0.285 54 S C 1.404 176.082 174.600 0.131 0.000 1.283 54 S CA 0.262 58.547 58.200 0.141 0.000 1.072 54 S CB 0.810 64.078 63.200 0.113 0.000 0.867 54 S HN 2.228 nan 8.310 nan 0.000 0.492 55 G N 1.336 110.223 108.800 0.145 0.000 2.179 55 G HA2 -0.281 3.752 3.960 0.122 0.000 0.260 55 G HA3 -0.281 3.752 3.960 0.122 0.000 0.260 55 G C -0.174 174.822 174.900 0.160 0.000 0.977 55 G CA 0.360 45.554 45.100 0.156 0.000 0.641 55 G HN 0.896 nan 8.290 nan 0.000 0.533 56 E N 0.057 120.361 120.200 0.173 0.000 2.175 56 E HA 0.659 5.082 4.350 0.122 0.000 0.278 56 E C -0.175 176.563 176.600 0.229 0.000 0.969 56 E CA -1.171 55.317 56.400 0.146 0.000 0.796 56 E CB 0.683 30.552 29.700 0.282 0.000 1.104 56 E HN 0.603 nan 8.360 nan 0.000 0.395 57 Y N 1.084 121.491 120.300 0.178 0.000 2.625 57 Y HA 0.470 5.086 4.550 0.110 0.000 0.338 57 Y C -0.814 175.130 175.900 0.072 0.000 1.123 57 Y CA -1.397 56.690 58.100 -0.020 0.000 1.046 57 Y CB 0.409 38.814 38.460 -0.092 0.000 1.299 57 Y HN 0.293 nan 8.280 nan 0.000 0.464 58 I N 2.731 123.388 120.570 0.144 0.000 2.517 58 I HA 0.071 4.314 4.170 0.122 0.000 0.285 58 I C 0.760 176.994 176.117 0.195 0.000 1.106 58 I CA 0.555 61.880 61.300 0.042 0.000 1.402 58 I CB 1.129 38.968 38.000 -0.267 0.000 1.399 58 I HN 0.883 nan 8.210 nan 0.000 0.535 59 S N 4.375 120.181 115.700 0.177 0.000 2.497 59 S HA 0.162 4.705 4.470 0.122 0.000 0.221 59 S C 0.335 174.995 174.600 0.100 0.000 1.037 59 S CA -0.346 57.975 58.200 0.200 0.000 0.920 59 S CB 0.115 63.425 63.200 0.183 0.000 0.800 59 S HN 0.761 nan 8.310 nan 0.000 0.505 60 N N 1.350 120.098 118.700 0.080 0.000 2.396 60 N HA 0.552 5.365 4.740 0.122 0.000 0.275 60 N C -1.116 174.437 175.510 0.071 0.000 1.218 60 N CA -0.677 52.400 53.050 0.044 0.000 0.812 60 N CB 1.751 40.267 38.487 0.048 0.000 1.592 60 N HN 0.521 nan 8.380 nan 0.000 0.480 61 M N -1.375 118.243 119.600 0.030 0.000 2.471 61 M HA 0.539 5.092 4.480 0.122 0.000 0.284 61 M C -1.875 174.444 176.300 0.032 0.000 1.203 61 M CA -0.383 54.962 55.300 0.076 0.000 0.915 61 M CB 2.472 35.121 32.600 0.081 0.000 1.734 61 M HN 0.253 nan 8.290 nan 0.000 0.485 62 T N 3.647 118.234 114.554 0.056 0.000 2.809 62 T HA 0.700 5.123 4.350 0.122 0.000 0.284 62 T C -0.719 174.009 174.700 0.046 0.000 0.992 62 T CA -0.438 61.679 62.100 0.028 0.000 0.957 62 T CB 1.087 69.963 68.868 0.014 0.000 0.942 62 T HN 0.588 nan 8.240 nan 0.000 0.439 63 I N 3.371 123.961 120.570 0.032 0.000 2.389 63 I HA 0.435 4.678 4.170 0.122 0.000 0.288 63 I C 0.235 176.372 176.117 0.033 0.000 0.999 63 I CA -0.862 60.465 61.300 0.045 0.000 1.129 63 I CB 1.660 39.684 38.000 0.040 0.000 1.288 63 I HN 0.305 nan 8.210 nan 0.000 0.444 64 R N 4.402 124.929 120.500 0.044 0.000 2.312 64 R HA 0.644 5.057 4.340 0.122 0.000 0.311 64 R C -0.531 175.798 176.300 0.047 0.000 1.004 64 R CA -0.425 55.697 56.100 0.038 0.000 0.902 64 R CB 1.821 32.145 30.300 0.041 0.000 1.073 64 R HN 0.778 nan 8.270 nan 0.000 0.457 65 S N 0.215 115.932 115.700 0.029 0.000 2.570 65 S HA 0.771 5.314 4.470 0.122 0.000 0.270 65 S C -0.292 174.302 174.600 -0.010 0.000 1.149 65 S CA -0.457 57.755 58.200 0.020 0.000 0.837 65 S CB 2.340 65.552 63.200 0.020 0.000 1.124 65 S HN 0.659 nan 8.310 nan 0.000 0.465 66 G N 0.496 109.268 108.800 -0.046 0.000 3.341 66 G HA2 0.374 4.407 3.960 0.122 0.000 0.186 66 G HA3 0.374 4.407 3.960 0.122 0.000 0.186 66 G C -0.411 174.398 174.900 -0.151 0.000 1.430 66 G CA -0.092 44.951 45.100 -0.094 0.000 0.961 66 G HN 0.582 nan 8.290 nan 0.000 0.767 67 D N -0.421 119.797 120.400 -0.303 0.000 2.224 67 D HA 0.160 4.873 4.640 0.122 0.000 0.205 67 D C 0.066 176.138 176.300 -0.380 0.000 0.965 67 D CA 1.057 54.800 54.000 -0.427 0.000 0.852 67 D CB 0.124 40.490 40.800 -0.722 0.000 0.947 67 D HN 0.205 nan 8.370 nan 0.000 0.494 68 Y N -0.593 119.609 120.300 -0.164 0.000 2.773 68 Y HA 0.403 5.026 4.550 0.122 0.000 0.323 68 Y C 0.338 176.179 175.900 -0.098 0.000 1.183 68 Y CA -1.626 56.373 58.100 -0.168 0.000 1.144 68 Y CB 0.627 38.848 38.460 -0.398 0.000 1.340 68 Y HN -0.327 nan 8.280 nan 0.000 0.531 69 I N 1.881 122.534 120.570 0.138 0.000 2.337 69 I HA 0.122 4.365 4.170 0.122 0.000 0.291 69 I C -0.048 176.154 176.117 0.142 0.000 1.046 69 I CA -0.214 61.152 61.300 0.111 0.000 1.324 69 I CB 0.544 38.611 38.000 0.112 0.000 1.409 69 I HN 0.707 nan 8.210 nan 0.000 0.494 70 D N 4.066 124.552 120.400 0.143 0.000 2.183 70 D HA -0.012 4.701 4.640 0.122 0.000 0.205 70 D C 0.721 177.115 176.300 0.155 0.000 0.962 70 D CA 1.158 55.281 54.000 0.205 0.000 0.849 70 D CB 0.361 41.261 40.800 0.167 0.000 0.978 70 D HN 0.468 nan 8.370 nan 0.000 0.488 71 N N -0.277 118.494 118.700 0.118 0.000 2.504 71 N HA 0.312 5.125 4.740 0.122 0.000 0.268 71 N C -1.956 173.619 175.510 0.110 0.000 1.184 71 N CA -0.412 52.698 53.050 0.100 0.000 0.875 71 N CB 1.578 40.099 38.487 0.056 0.000 1.630 71 N HN -0.143 nan 8.380 nan 0.000 0.486 72 I N 0.897 121.549 120.570 0.137 0.000 2.582 72 I HA 0.371 4.614 4.170 0.122 0.000 0.292 72 I C -0.281 175.910 176.117 0.122 0.000 1.066 72 I CA -0.571 60.835 61.300 0.176 0.000 1.053 72 I CB 2.137 40.312 38.000 0.291 0.000 1.241 72 I HN 0.302 nan 8.210 nan 0.000 0.421 73 S N 5.046 120.812 115.700 0.110 0.000 2.546 73 S HA 0.861 5.404 4.470 0.122 0.000 0.274 73 S C -1.214 173.480 174.600 0.157 0.000 1.121 73 S CA -0.456 57.752 58.200 0.013 0.000 0.887 73 S CB 1.380 64.535 63.200 -0.075 0.000 1.094 73 S HN 0.453 nan 8.310 nan 0.000 0.474 74 F N 0.549 120.543 119.950 0.074 0.000 2.662 74 F HA 0.780 5.377 4.527 0.116 0.000 0.312 74 F C -0.796 174.994 175.800 -0.016 0.000 1.113 74 F CA -0.894 57.118 58.000 0.019 0.000 0.951 74 F CB 1.037 40.043 39.000 0.011 0.000 1.344 74 F HN 0.435 nan 8.300 nan 0.000 0.462 75 E N 0.765 121.164 120.200 0.332 0.000 2.288 75 E HA 0.444 4.867 4.350 0.122 0.000 0.268 75 E C -0.987 175.776 176.600 0.273 0.000 0.885 75 E CA -0.858 55.680 56.400 0.230 0.000 0.767 75 E CB 2.704 32.473 29.700 0.116 0.000 1.220 75 E HN 0.881 nan 8.360 nan 0.000 0.427 76 T N -0.842 113.854 114.554 0.237 0.000 2.897 76 T HA 0.131 4.554 4.350 0.122 0.000 0.278 76 T C 1.136 175.862 174.700 0.043 0.000 0.981 76 T CA -0.684 61.525 62.100 0.180 0.000 0.973 76 T CB 0.745 69.785 68.868 0.287 0.000 1.092 76 T HN 0.529 nan 8.240 nan 0.000 0.543 77 N N 0.683 119.297 118.700 -0.143 0.000 2.453 77 N HA -0.102 4.711 4.740 0.122 0.000 0.183 77 N C 1.232 176.687 175.510 -0.091 0.000 1.041 77 N CA 0.797 53.721 53.050 -0.209 0.000 0.900 77 N CB -0.447 37.676 38.487 -0.608 0.000 0.961 77 N HN 0.608 nan 8.380 nan 0.000 0.443 78 M N -0.563 119.022 119.600 -0.025 0.000 2.494 78 M HA 0.214 4.767 4.480 0.122 0.000 0.232 78 M C 0.926 177.257 176.300 0.052 0.000 1.137 78 M CA 0.577 55.891 55.300 0.024 0.000 1.012 78 M CB -0.162 32.470 32.600 0.054 0.000 1.567 78 M HN 0.386 nan 8.290 nan 0.000 0.486 79 G N 1.896 110.732 108.800 0.061 0.000 2.159 79 G HA2 -0.272 3.761 3.960 0.122 0.000 0.256 79 G HA3 -0.272 3.761 3.960 0.122 0.000 0.256 79 G C 0.098 175.054 174.900 0.093 0.000 0.977 79 G CA 0.072 45.211 45.100 0.065 0.000 0.652 79 G HN 0.445 nan 8.290 nan 0.000 0.531 80 R N -0.081 120.511 120.500 0.153 0.000 2.531 80 R HA 0.714 5.127 4.340 0.122 0.000 0.273 80 R C 0.581 176.986 176.300 0.174 0.000 1.070 80 R CA -0.276 55.950 56.100 0.211 0.000 1.112 80 R CB 0.721 31.242 30.300 0.367 0.000 1.049 80 R HN 0.219 nan 8.270 nan 0.000 0.508 81 R N 1.484 122.054 120.500 0.115 0.000 2.599 81 R HA 0.353 4.766 4.340 0.122 0.000 0.295 81 R C -1.344 174.868 176.300 -0.146 0.000 0.963 81 R CA -0.771 55.298 56.100 -0.051 0.000 0.883 81 R CB 1.704 31.965 30.300 -0.064 0.000 1.171 81 R HN 0.422 nan 8.270 nan 0.000 0.450 82 F N 1.395 120.905 119.950 -0.734 0.000 2.507 82 F HA 0.512 5.121 4.527 0.137 0.000 0.325 82 F C 0.518 175.945 175.800 -0.622 0.000 1.116 82 F CA 0.494 58.017 58.000 -0.794 0.000 0.930 82 F CB 1.514 39.453 39.000 -1.769 0.000 1.146 82 F HN 0.825 nan 8.300 nan 0.000 0.447 83 G N 5.114 113.237 108.800 -1.127 0.000 2.645 83 G HA2 -0.194 3.839 3.960 0.122 0.000 0.239 83 G HA3 -0.194 3.839 3.960 0.122 0.000 0.239 83 G C -2.879 171.599 174.900 -0.705 0.000 1.331 83 G CA -0.832 43.511 45.100 -1.263 0.000 0.890 83 G HN 0.629 nan 8.290 nan 0.000 0.572 84 P HA 0.488 nan 4.420 nan 0.000 0.268 84 P C -0.912 175.991 177.300 -0.661 0.000 1.205 84 P CA 0.277 63.106 63.100 -0.453 0.000 0.771 84 P CB 0.212 31.773 31.700 -0.231 0.000 0.858 85 Y N 1.232 121.426 120.300 -0.177 0.000 2.391 85 Y HA 0.649 5.270 4.550 0.119 0.000 0.341 85 Y C 0.986 176.856 175.900 -0.050 0.000 0.965 85 Y CA 0.115 58.130 58.100 -0.141 0.000 1.067 85 Y CB 2.168 40.520 38.460 -0.181 0.000 1.199 85 Y HN 0.804 nan 8.280 nan 0.000 0.450 86 G N 0.670 109.547 108.800 0.129 0.000 2.298 86 G HA2 0.356 4.389 3.960 0.122 0.000 0.309 86 G HA3 0.356 4.389 3.960 0.122 0.000 0.309 86 G C -0.433 174.484 174.900 0.028 0.000 1.279 86 G CA -0.434 44.716 45.100 0.084 0.000 1.042 86 G HN 0.991 nan 8.290 nan 0.000 0.480 87 G N -1.517 107.298 108.800 0.024 0.000 2.671 87 G HA2 0.673 4.706 3.960 0.122 0.000 0.275 87 G HA3 0.673 4.706 3.960 0.122 0.000 0.275 87 G C 1.079 175.985 174.900 0.011 0.000 1.368 87 G CA 1.097 46.190 45.100 -0.011 0.000 1.044 87 G HN 1.910 nan 8.290 nan 0.000 0.543 88 S N -1.324 114.377 115.700 0.003 0.000 2.554 88 S HA 0.372 4.915 4.470 0.122 0.000 0.226 88 S C 1.095 175.709 174.600 0.024 0.000 0.980 88 S CA 0.217 58.422 58.200 0.007 0.000 0.939 88 S CB 0.266 63.462 63.200 -0.007 0.000 0.832 88 S HN 0.860 nan 8.310 nan 0.000 0.486 89 G N 0.645 109.477 108.800 0.053 0.000 2.588 89 G HA2 0.547 4.580 3.960 0.122 0.000 0.278 89 G HA3 0.547 4.580 3.960 0.122 0.000 0.278 89 G C 0.703 175.636 174.900 0.055 0.000 1.307 89 G CA -0.033 45.107 45.100 0.067 0.000 1.016 89 G HN 1.228 nan 8.290 nan 0.000 0.503 90 G N -1.116 107.706 108.800 0.038 0.000 2.645 90 G HA2 0.250 4.283 3.960 0.122 0.000 0.246 90 G HA3 0.250 4.283 3.960 0.122 0.000 0.246 90 G C 0.225 175.131 174.900 0.010 0.000 1.322 90 G CA 0.807 45.916 45.100 0.015 0.000 0.898 90 G HN 2.232 nan 8.290 nan 0.000 0.573 91 S N -1.028 114.674 115.700 0.005 0.000 2.599 91 S HA 0.910 5.453 4.470 0.122 0.000 0.287 91 S C -0.020 174.583 174.600 0.005 0.000 1.105 91 S CA 0.470 58.671 58.200 0.002 0.000 0.899 91 S CB 1.933 65.131 63.200 -0.003 0.000 1.100 91 S HN 2.456 nan 8.310 nan 0.000 0.482 92 A N 2.077 124.898 122.820 0.002 0.000 2.327 92 A HA 0.704 5.097 4.320 0.122 0.000 0.283 92 A C -0.138 177.444 177.584 -0.003 0.000 1.127 92 A CA -0.650 51.388 52.037 0.002 0.000 0.810 92 A CB -0.009 18.990 19.000 -0.000 0.000 1.066 92 A HN 0.808 nan 8.150 nan 0.000 0.492 93 N N 0.120 118.818 118.700 -0.005 0.000 2.242 93 N HA 0.627 5.440 4.740 0.122 0.000 0.292 93 N C -1.038 174.459 175.510 -0.022 0.000 1.125 93 N CA -0.225 52.817 53.050 -0.014 0.000 0.783 93 N CB 2.437 40.914 38.487 -0.017 0.000 1.558 93 N HN 0.810 nan 8.380 nan 0.000 0.472 94 T N -1.400 113.134 114.554 -0.034 0.000 2.900 94 T HA 0.655 5.078 4.350 0.122 0.000 0.295 94 T C -0.651 173.997 174.700 -0.087 0.000 1.044 94 T CA -0.749 61.325 62.100 -0.045 0.000 0.995 94 T CB 1.032 69.885 68.868 -0.026 0.000 1.072 94 T HN 0.220 nan 8.240 nan 0.000 0.473 95 L N 2.256 123.403 121.223 -0.127 0.000 2.322 95 L HA 0.673 5.086 4.340 0.122 0.000 0.281 95 L C -0.132 176.668 176.870 -0.118 0.000 1.014 95 L CA -0.789 53.923 54.840 -0.213 0.000 0.815 95 L CB 2.013 43.833 42.059 -0.400 0.000 1.247 95 L HN 0.756 nan 8.230 nan 0.000 0.421 96 S N 2.203 117.853 115.700 -0.083 0.000 2.532 96 S HA 0.286 4.829 4.470 0.122 0.000 0.299 96 S C -0.067 174.539 174.600 0.010 0.000 1.105 96 S CA -0.677 57.512 58.200 -0.019 0.000 1.018 96 S CB 1.460 64.660 63.200 -0.000 0.000 1.021 96 S HN 0.802 nan 8.310 nan 0.000 0.483 97 N N 1.118 119.850 118.700 0.053 0.000 2.671 97 N HA -0.171 4.642 4.740 0.122 0.000 0.261 97 N C -0.344 175.219 175.510 0.089 0.000 1.053 97 N CA 0.274 53.394 53.050 0.118 0.000 0.732 97 N CB -0.825 37.740 38.487 0.131 0.000 0.887 97 N HN 0.496 nan 8.380 nan 0.000 0.546 98 V N -1.534 118.398 119.914 0.030 0.000 3.158 98 V HA 0.700 4.893 4.120 0.122 0.000 0.315 98 V C -0.124 175.896 176.094 -0.123 0.000 1.148 98 V CA -0.822 61.401 62.300 -0.128 0.000 1.042 98 V CB 2.018 33.759 31.823 -0.136 0.000 1.101 98 V HN 0.274 nan 8.190 nan 0.000 0.448 99 K N 1.220 121.407 120.400 -0.354 0.000 2.535 99 K HA 0.646 5.039 4.320 0.122 0.000 0.253 99 K C -1.433 175.043 176.600 -0.207 0.000 0.953 99 K CA -0.583 55.490 56.287 -0.356 0.000 0.863 99 K CB 1.890 33.970 32.500 -0.699 0.000 1.111 99 K HN 0.712 nan 8.250 nan 0.000 0.431 100 V N 6.335 126.185 119.914 -0.107 0.000 2.572 100 V HA 0.040 4.233 4.120 0.122 0.000 0.291 100 V C 1.173 177.188 176.094 -0.131 0.000 1.039 100 V CA -0.175 62.077 62.300 -0.080 0.000 1.055 100 V CB 1.045 32.796 31.823 -0.121 0.000 0.969 100 V HN 0.819 nan 8.190 nan 0.000 0.482 101 I N 2.305 122.831 120.570 -0.074 0.000 3.300 101 I HA 0.217 4.460 4.170 0.122 0.000 0.279 101 I C 0.594 176.670 176.117 -0.069 0.000 1.172 101 I CA 0.775 62.012 61.300 -0.104 0.000 1.431 101 I CB 0.168 38.109 38.000 -0.099 0.000 1.240 101 I HN 0.691 nan 8.210 nan 0.000 0.453 102 Q N 0.237 120.045 119.800 0.013 0.000 2.435 102 Q HA 0.559 4.972 4.340 0.122 0.000 0.282 102 Q C -1.693 174.371 176.000 0.107 0.000 1.020 102 Q CA -0.218 55.600 55.803 0.025 0.000 0.820 102 Q CB 2.550 31.261 28.738 -0.046 0.000 1.436 102 Q HN 0.157 nan 8.270 nan 0.000 0.395 103 I N 3.379 123.985 120.570 0.061 0.000 2.420 103 I HA 0.483 4.726 4.170 0.122 0.000 0.282 103 I C -0.580 175.563 176.117 0.042 0.000 1.019 103 I CA -0.811 60.529 61.300 0.067 0.000 1.130 103 I CB 1.370 39.388 38.000 0.030 0.000 1.262 103 I HN 0.488 nan 8.210 nan 0.000 0.454 104 N N 3.613 122.367 118.700 0.090 0.000 2.671 104 N HA 0.869 5.682 4.740 0.122 0.000 0.303 104 N C 0.090 175.603 175.510 0.005 0.000 1.277 104 N CA -0.504 52.561 53.050 0.026 0.000 0.933 104 N CB 1.998 40.550 38.487 0.110 0.000 1.190 104 N HN 0.755 nan 8.380 nan 0.000 0.600 105 G N -1.376 107.409 108.800 -0.025 0.000 2.335 105 G HA2 0.401 4.434 3.960 0.122 0.000 0.291 105 G HA3 0.401 4.434 3.960 0.122 0.000 0.291 105 G C -1.729 173.166 174.900 -0.008 0.000 1.261 105 G CA -0.283 44.812 45.100 -0.009 0.000 0.871 105 G HN 0.502 nan 8.290 nan 0.000 0.491 106 S N -1.300 114.410 115.700 0.016 0.000 2.540 106 S HA 0.886 5.429 4.470 0.122 0.000 0.275 106 S C -0.602 174.031 174.600 0.055 0.000 1.123 106 S CA 0.460 58.679 58.200 0.033 0.000 0.907 106 S CB 1.354 64.579 63.200 0.042 0.000 1.081 106 S HN 2.104 nan 8.310 nan 0.000 0.476 107 A N 2.229 125.087 122.820 0.064 0.000 2.549 107 A HA 0.917 5.310 4.320 0.122 0.000 0.297 107 A C 0.183 177.800 177.584 0.055 0.000 1.061 107 A CA -0.134 51.949 52.037 0.077 0.000 0.690 107 A CB 1.251 20.322 19.000 0.119 0.000 1.287 107 A HN 1.101 nan 8.150 nan 0.000 0.402 108 G N -0.477 108.335 108.800 0.020 0.000 3.259 108 G HA2 0.441 4.474 3.960 0.122 0.000 0.193 108 G HA3 0.441 4.474 3.960 0.122 0.000 0.193 108 G C -0.165 174.685 174.900 -0.083 0.000 1.457 108 G CA 0.467 45.551 45.100 -0.028 0.000 0.771 108 G HN 0.455 nan 8.290 nan 0.000 0.765 109 D N -0.523 119.741 120.400 -0.226 0.000 2.269 109 D HA 0.152 4.865 4.640 0.122 0.000 0.208 109 D C -0.046 175.982 176.300 -0.453 0.000 0.963 109 D CA 1.018 54.783 54.000 -0.391 0.000 0.864 109 D CB 0.115 40.526 40.800 -0.648 0.000 0.936 109 D HN 0.199 nan 8.370 nan 0.000 0.505 110 Y N -0.955 119.265 120.300 -0.133 0.000 2.693 110 Y HA 0.427 5.049 4.550 0.120 0.000 0.331 110 Y C -0.321 175.519 175.900 -0.099 0.000 1.092 110 Y CA -1.579 56.422 58.100 -0.165 0.000 1.131 110 Y CB 0.401 38.582 38.460 -0.464 0.000 1.318 110 Y HN -0.341 nan 8.280 nan 0.000 0.510 111 L N 1.830 123.133 121.223 0.133 0.000 2.312 111 L HA 0.325 4.738 4.340 0.122 0.000 0.287 111 L C -0.065 176.871 176.870 0.111 0.000 1.091 111 L CA 0.230 55.134 54.840 0.107 0.000 0.846 111 L CB -0.183 41.944 42.059 0.112 0.000 1.219 111 L HN 0.601 nan 8.230 nan 0.000 0.439 112 D N 1.073 121.547 120.400 0.123 0.000 2.103 112 D HA 0.001 4.714 4.640 0.122 0.000 0.199 112 D C 0.208 176.590 176.300 0.136 0.000 0.978 112 D CA 1.535 55.651 54.000 0.194 0.000 0.829 112 D CB 0.228 41.134 40.800 0.177 0.000 0.981 112 D HN 0.627 nan 8.370 nan 0.000 0.464 113 S N -1.102 114.652 115.700 0.090 0.000 2.570 113 S HA 0.628 5.171 4.470 0.122 0.000 0.270 113 S C -1.343 173.285 174.600 0.047 0.000 1.149 113 S CA -1.095 57.141 58.200 0.060 0.000 0.837 113 S CB 1.501 64.728 63.200 0.044 0.000 1.124 113 S HN 0.030 nan 8.310 nan 0.000 0.465 114 L N 1.274 122.519 121.223 0.036 0.000 2.381 114 L HA 0.660 5.073 4.340 0.122 0.000 0.268 114 L C -1.440 175.437 176.870 0.012 0.000 0.997 114 L CA -0.615 54.242 54.840 0.029 0.000 0.818 114 L CB 2.076 44.157 42.059 0.037 0.000 1.310 114 L HN 0.795 nan 8.230 nan 0.000 0.416 115 D N 3.299 123.710 120.400 0.018 0.000 2.462 115 D HA 0.370 5.083 4.640 0.122 0.000 0.245 115 D C -0.911 175.377 176.300 -0.019 0.000 1.122 115 D CA -0.305 53.680 54.000 -0.026 0.000 0.864 115 D CB 0.988 41.800 40.800 0.020 0.000 1.098 115 D HN 0.115 nan 8.370 nan 0.000 0.541 116 I N 4.020 124.546 120.570 -0.074 0.000 2.336 116 I HA 0.237 4.480 4.170 0.122 0.000 0.292 116 I C -0.457 175.633 176.117 -0.044 0.000 0.991 116 I CA -0.646 60.663 61.300 0.014 0.000 1.227 116 I CB 0.470 38.482 38.000 0.020 0.000 1.366 116 I HN 0.307 nan 8.210 nan 0.000 0.466 117 Y N 7.342 127.690 120.300 0.079 0.000 2.328 117 Y HA 0.505 5.128 4.550 0.121 0.000 0.337 117 Y C -0.015 175.911 175.900 0.043 0.000 1.008 117 Y CA -0.518 57.587 58.100 0.008 0.000 1.129 117 Y CB 1.169 39.595 38.460 -0.056 0.000 1.185 117 Y HN 0.501 nan 8.280 nan 0.000 0.476 118 Y N -1.350 118.918 120.300 -0.054 0.000 2.638 118 Y HA 0.660 5.281 4.550 0.119 0.000 0.335 118 Y C -1.380 174.404 175.900 -0.194 0.000 1.155 118 Y CA -1.838 56.174 58.100 -0.146 0.000 1.046 118 Y CB 1.140 39.503 38.460 -0.161 0.000 1.303 118 Y HN 0.465 nan 8.280 nan 0.000 0.460 119 E N 1.385 121.449 120.200 -0.227 0.000 2.197 119 E HA 0.306 4.729 4.350 0.122 0.000 0.281 119 E C -1.315 175.033 176.600 -0.420 0.000 0.995 119 E CA -1.061 55.109 56.400 -0.382 0.000 0.808 119 E CB 1.584 31.011 29.700 -0.456 0.000 1.093 119 E HN 0.501 nan 8.360 nan 0.000 0.394 120 Q N 2.971 122.601 119.800 -0.283 0.000 2.340 120 Q HA 0.220 4.633 4.340 0.122 0.000 0.259 120 Q C -1.753 174.201 176.000 -0.077 0.000 0.964 120 Q CA -0.222 55.515 55.803 -0.109 0.000 0.900 120 Q CB 0.353 29.114 28.738 0.039 0.000 1.228 120 Q HN 0.366 nan 8.270 nan 0.000 0.449 121 Y N 0.000 120.336 120.300 0.060 0.000 2.660 121 Y HA 0.000 4.621 4.550 0.118 0.000 0.201 121 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 121 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758