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_A 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 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 2 L N -1.769 119.449 121.223 -0.007 0.000 2.510 2 L HA 1.003 5.452 4.340 0.181 0.000 0.252 2 L C -0.659 176.223 176.870 0.021 0.000 1.091 2 L CA -0.661 54.195 54.840 0.027 0.000 0.888 2 L CB 1.654 43.760 42.059 0.078 0.000 1.507 2 L HN -0.048 nan 8.230 nan 0.000 0.407 3 T N -1.731 112.848 114.554 0.042 0.000 2.804 3 T HA 0.726 5.184 4.350 0.181 0.000 0.290 3 T C -1.706 173.081 174.700 0.145 0.000 1.099 3 T CA -0.117 62.027 62.100 0.074 0.000 1.011 3 T CB 1.312 70.196 68.868 0.026 0.000 1.291 3 T HN 1.145 nan 8.240 nan 0.000 0.523 4 H N -0.616 118.429 119.070 -0.041 0.000 2.980 4 H HA 0.848 5.512 4.556 0.180 0.000 0.367 4 H C -1.018 174.276 175.328 -0.056 0.000 1.206 4 H CA -1.127 54.899 56.048 -0.036 0.000 1.126 4 H CB 1.460 31.195 29.762 -0.045 0.000 1.838 4 H HN 0.485 nan 8.280 nan 0.000 0.552 5 R N 1.452 121.829 120.500 -0.205 0.000 2.651 5 R HA 0.369 4.818 4.340 0.181 0.000 0.278 5 R C -1.233 174.868 176.300 -0.331 0.000 1.010 5 R CA -1.105 54.769 56.100 -0.377 0.000 0.896 5 R CB 2.666 32.763 30.300 -0.338 0.000 1.211 5 R HN 0.624 nan 8.270 nan 0.000 0.456 6 K N 2.225 122.345 120.400 -0.466 0.000 2.138 6 K HA 0.494 4.923 4.320 0.181 0.000 0.263 6 K C -1.042 175.228 176.600 -0.550 0.000 0.965 6 K CA -0.379 55.734 56.287 -0.290 0.000 0.868 6 K CB 1.165 33.568 32.500 -0.161 0.000 1.083 6 K HN 0.233 nan 8.250 nan 0.000 0.443 7 F N 0.163 120.093 119.950 -0.033 0.000 2.576 7 F HA 0.585 5.221 4.527 0.182 0.000 0.313 7 F C 0.741 176.534 175.800 -0.012 0.000 1.078 7 F CA -0.303 57.684 58.000 -0.022 0.000 0.921 7 F CB 2.289 41.280 39.000 -0.014 0.000 1.232 7 F HN 0.782 nan 8.300 nan 0.000 0.459 8 G N 0.626 109.519 108.800 0.155 0.000 2.526 8 G HA2 0.345 4.413 3.960 0.181 0.000 0.250 8 G HA3 0.345 4.413 3.960 0.181 0.000 0.250 8 G C -0.303 174.627 174.900 0.050 0.000 1.289 8 G CA -0.537 44.621 45.100 0.097 0.000 0.947 8 G HN 1.204 nan 8.290 nan 0.000 0.517 9 G N -1.716 107.110 108.800 0.043 0.000 2.671 9 G HA2 0.690 4.759 3.960 0.181 0.000 0.275 9 G HA3 0.690 4.759 3.960 0.181 0.000 0.275 9 G C 1.215 176.129 174.900 0.023 0.000 1.368 9 G CA 1.062 46.179 45.100 0.028 0.000 1.044 9 G HN 2.012 nan 8.290 nan 0.000 0.543 10 S N -1.447 114.264 115.700 0.018 0.000 2.540 10 S HA 0.351 4.929 4.470 0.181 0.000 0.218 10 S C 1.110 175.723 174.600 0.021 0.000 0.977 10 S CA 0.260 58.469 58.200 0.015 0.000 0.918 10 S CB 0.192 63.398 63.200 0.009 0.000 0.806 10 S HN 0.849 nan 8.310 nan 0.000 0.496 11 G N 0.297 109.113 108.800 0.028 0.000 2.588 11 G HA2 0.576 4.644 3.960 0.181 0.000 0.281 11 G HA3 0.576 4.644 3.960 0.181 0.000 0.281 11 G C 0.538 175.463 174.900 0.043 0.000 1.236 11 G CA -0.073 45.047 45.100 0.032 0.000 0.969 11 G HN 1.273 nan 8.290 nan 0.000 0.504 12 G N -1.385 107.443 108.800 0.047 0.000 2.698 12 G HA2 0.131 4.200 3.960 0.181 0.000 0.225 12 G HA3 0.131 4.200 3.960 0.181 0.000 0.225 12 G C -0.153 174.786 174.900 0.065 0.000 1.345 12 G CA 0.013 45.151 45.100 0.063 0.000 0.871 12 G HN 1.377 nan 8.290 nan 0.000 0.540 13 S N 2.019 117.773 115.700 0.089 0.000 2.472 13 S HA 0.738 5.316 4.470 0.181 0.000 0.303 13 S C -1.686 172.990 174.600 0.128 0.000 1.099 13 S CA -0.570 57.686 58.200 0.093 0.000 1.077 13 S CB 1.744 65.000 63.200 0.092 0.000 1.031 13 S HN 0.827 nan 8.310 nan 0.000 0.487 14 P HA 0.392 nan 4.420 nan 0.000 0.271 14 P C -1.002 176.382 177.300 0.139 0.000 1.218 14 P CA -0.308 62.814 63.100 0.036 0.000 0.780 14 P CB 0.182 31.883 31.700 0.000 0.000 0.901 15 F N -1.170 118.796 119.950 0.027 0.000 2.613 15 F HA 0.670 5.303 4.527 0.178 0.000 0.314 15 F C -0.618 175.188 175.800 0.010 0.000 1.075 15 F CA -1.232 56.782 58.000 0.024 0.000 0.945 15 F CB 1.389 40.404 39.000 0.023 0.000 1.310 15 F HN 0.343 nan 8.300 nan 0.000 0.467 16 S N 0.494 116.340 115.700 0.243 0.000 2.482 16 S HA 0.563 5.141 4.470 0.181 0.000 0.303 16 S C 0.722 175.457 174.600 0.224 0.000 1.091 16 S CA -0.204 58.063 58.200 0.112 0.000 1.057 16 S CB 1.194 64.393 63.200 -0.002 0.000 1.031 16 S HN 1.323 nan 8.310 nan 0.000 0.485 17 G N 1.397 110.298 108.800 0.168 0.000 2.450 17 G HA2 -0.066 4.002 3.960 0.181 0.000 0.220 17 G HA3 -0.066 4.002 3.960 0.181 0.000 0.220 17 G C 0.468 175.395 174.900 0.044 0.000 1.130 17 G CA 0.491 45.671 45.100 0.132 0.000 0.760 17 G HN 0.698 nan 8.290 nan 0.000 0.557 18 L N 1.991 123.190 121.223 -0.040 0.000 2.312 18 L HA 0.481 4.930 4.340 0.181 0.000 0.287 18 L C 1.124 177.890 176.870 -0.172 0.000 1.091 18 L CA 0.232 54.999 54.840 -0.122 0.000 0.846 18 L CB 1.154 43.079 42.059 -0.224 0.000 1.219 18 L HN 0.074 nan 8.230 nan 0.000 0.439 19 S N 0.738 116.459 115.700 0.035 0.000 2.604 19 S HA 0.338 4.916 4.470 0.181 0.000 0.235 19 S C 0.292 175.164 174.600 0.454 0.000 1.043 19 S CA 0.239 58.566 58.200 0.212 0.000 0.997 19 S CB 0.004 63.300 63.200 0.158 0.000 0.956 19 S HN 0.669 nan 8.310 nan 0.000 0.535 20 S N 0.913 116.832 115.700 0.364 0.000 2.537 20 S HA 0.766 5.344 4.470 0.181 0.000 0.271 20 S C -1.423 173.333 174.600 0.260 0.000 1.148 20 S CA -0.875 57.537 58.200 0.353 0.000 0.868 20 S CB 1.428 64.750 63.200 0.204 0.000 1.115 20 S HN 0.219 nan 8.310 nan 0.000 0.461 21 I N 1.485 122.180 120.570 0.208 0.000 2.569 21 I HA 0.785 5.063 4.170 0.181 0.000 0.290 21 I C -0.066 176.024 176.117 -0.045 0.000 1.088 21 I CA -0.618 60.715 61.300 0.054 0.000 1.047 21 I CB 1.556 39.542 38.000 -0.024 0.000 1.237 21 I HN 1.097 nan 8.210 nan 0.000 0.421 22 A N 5.572 128.413 122.820 0.034 0.000 2.532 22 A HA 0.950 5.378 4.320 0.181 0.000 0.290 22 A C -0.994 176.687 177.584 0.161 0.000 1.143 22 A CA -0.559 51.561 52.037 0.138 0.000 0.728 22 A CB 2.348 21.420 19.000 0.120 0.000 1.317 22 A HN 0.630 nan 8.150 nan 0.000 0.414 23 V N -2.097 117.919 119.914 0.170 0.000 3.078 23 V HA 0.802 5.031 4.120 0.181 0.000 0.311 23 V C -0.774 175.310 176.094 -0.017 0.000 1.138 23 V CA -1.134 61.216 62.300 0.084 0.000 1.007 23 V CB 1.831 33.746 31.823 0.154 0.000 1.045 23 V HN 0.926 nan 8.190 nan 0.000 0.432 24 R N 1.748 122.250 120.500 0.004 0.000 2.460 24 R HA 0.827 5.275 4.340 0.181 0.000 0.303 24 R C -0.476 175.840 176.300 0.027 0.000 0.968 24 R CA -0.138 55.970 56.100 0.013 0.000 0.889 24 R CB 1.899 32.242 30.300 0.072 0.000 1.123 24 R HN 1.119 nan 8.270 nan 0.000 0.455 25 S N 0.101 115.807 115.700 0.010 0.000 2.556 25 S HA 0.771 5.350 4.470 0.181 0.000 0.271 25 S C -0.281 174.329 174.600 0.017 0.000 1.135 25 S CA -0.528 57.693 58.200 0.036 0.000 0.858 25 S CB 2.398 65.635 63.200 0.062 0.000 1.114 25 S HN 0.690 nan 8.310 nan 0.000 0.468 26 G N 0.856 109.647 108.800 -0.015 0.000 3.190 26 G HA2 0.401 4.469 3.960 0.181 0.000 0.191 26 G HA3 0.401 4.469 3.960 0.181 0.000 0.191 26 G C 0.699 175.519 174.900 -0.134 0.000 1.523 26 G CA 0.173 45.231 45.100 -0.069 0.000 0.842 26 G HN 0.701 nan 8.290 nan 0.000 0.782 27 S N -0.162 115.361 115.700 -0.296 0.000 2.402 27 S HA 0.173 4.751 4.470 0.181 0.000 0.229 27 S C 0.260 174.605 174.600 -0.424 0.000 1.021 27 S CA 1.181 59.109 58.200 -0.453 0.000 0.974 27 S CB -0.281 62.452 63.200 -0.778 0.000 0.800 27 S HN 0.349 nan 8.310 nan 0.000 0.484 28 Y N -0.578 119.658 120.300 -0.107 0.000 2.773 28 Y HA 0.551 5.209 4.550 0.180 0.000 0.323 28 Y C -0.076 175.800 175.900 -0.040 0.000 1.183 28 Y CA -1.890 56.153 58.100 -0.096 0.000 1.144 28 Y CB 0.141 38.440 38.460 -0.267 0.000 1.340 28 Y HN -0.152 nan 8.280 nan 0.000 0.531 29 L N 1.744 123.086 121.223 0.198 0.000 2.325 29 L HA 0.191 4.640 4.340 0.181 0.000 0.284 29 L C -0.143 176.825 176.870 0.165 0.000 1.089 29 L CA 0.112 55.044 54.840 0.153 0.000 0.836 29 L CB 0.469 42.620 42.059 0.153 0.000 1.184 29 L HN 0.706 nan 8.230 nan 0.000 0.444 30 D N 2.129 122.630 120.400 0.169 0.000 2.183 30 D HA 0.106 4.855 4.640 0.181 0.000 0.203 30 D C 0.558 176.950 176.300 0.152 0.000 0.969 30 D CA 0.906 55.051 54.000 0.241 0.000 0.842 30 D CB 0.365 41.300 40.800 0.224 0.000 0.957 30 D HN 0.634 nan 8.370 nan 0.000 0.484 31 A N -0.407 122.459 122.820 0.076 0.000 2.608 31 A HA 0.611 5.039 4.320 0.181 0.000 0.292 31 A C -1.842 175.724 177.584 -0.029 0.000 1.066 31 A CA -0.653 51.360 52.037 -0.039 0.000 0.676 31 A CB 0.992 19.822 19.000 -0.283 0.000 1.277 31 A HN 0.086 nan 8.150 nan 0.000 0.413 32 I N 0.973 121.524 120.570 -0.032 0.000 2.545 32 I HA 0.675 4.953 4.170 0.181 0.000 0.292 32 I C -1.566 174.559 176.117 0.013 0.000 1.040 32 I CA -1.218 60.104 61.300 0.036 0.000 1.068 32 I CB 1.445 39.508 38.000 0.105 0.000 1.251 32 I HN 0.545 nan 8.210 nan 0.000 0.424 33 I N 8.305 128.888 120.570 0.021 0.000 2.354 33 I HA 0.397 4.675 4.170 0.181 0.000 0.286 33 I C -0.700 175.473 176.117 0.093 0.000 1.007 33 I CA -0.264 61.048 61.300 0.020 0.000 1.167 33 I CB 1.331 39.337 38.000 0.010 0.000 1.320 33 I HN 0.354 nan 8.210 nan 0.000 0.458 34 I N 5.848 126.504 120.570 0.143 0.000 2.355 34 I HA 0.286 4.565 4.170 0.181 0.000 0.288 34 I C -0.384 175.806 176.117 0.120 0.000 0.999 34 I CA -0.382 61.006 61.300 0.147 0.000 1.163 34 I CB 1.173 39.279 38.000 0.177 0.000 1.316 34 I HN 0.566 nan 8.210 nan 0.000 0.454 35 D N 5.275 125.740 120.400 0.109 0.000 2.837 35 D HA -0.197 4.551 4.640 0.181 0.000 0.230 35 D C 1.087 177.427 176.300 0.068 0.000 1.152 35 D CA 1.779 55.833 54.000 0.090 0.000 0.736 35 D CB -1.077 39.769 40.800 0.076 0.000 1.084 35 D HN 1.111 nan 8.370 nan 0.000 0.429 36 G N -2.714 106.125 108.800 0.066 0.000 2.195 36 G HA2 -0.280 3.789 3.960 0.181 0.000 0.246 36 G HA3 -0.280 3.789 3.960 0.181 0.000 0.246 36 G C 0.319 175.234 174.900 0.025 0.000 0.984 36 G CA 0.110 45.238 45.100 0.047 0.000 0.633 36 G HN 0.686 nan 8.290 nan 0.000 0.525 37 V N 1.163 121.079 119.914 0.003 0.000 2.407 37 V HA 0.558 4.787 4.120 0.181 0.000 0.278 37 V C 0.337 176.279 176.094 -0.253 0.000 1.037 37 V CA -0.703 61.539 62.300 -0.096 0.000 0.900 37 V CB 1.462 33.243 31.823 -0.070 0.000 0.983 37 V HN 0.452 nan 8.190 nan 0.000 0.459 38 H N 4.464 123.329 119.070 -0.342 0.000 2.527 38 H HA 0.440 5.093 4.556 0.162 0.000 0.321 38 H C -0.549 174.500 175.328 -0.465 0.000 1.087 38 H CA -0.282 55.604 56.048 -0.270 0.000 1.337 38 H CB 0.464 30.151 29.762 -0.124 0.000 1.440 38 H HN 0.703 nan 8.280 nan 0.000 0.490 39 H N 4.162 123.152 119.070 -0.133 0.000 2.860 39 H HA 0.438 5.012 4.556 0.030 0.000 0.312 39 H C 0.438 175.719 175.328 -0.078 0.000 0.995 39 H CA 0.079 56.112 56.048 -0.025 0.000 1.311 39 H CB 1.160 30.916 29.762 -0.010 0.000 1.478 39 H HN 1.069 nan 8.280 nan 0.000 0.508 40 G N 1.672 110.563 108.800 0.152 0.000 2.318 40 G HA2 0.053 4.122 3.960 0.181 0.000 0.367 40 G HA3 0.053 4.122 3.960 0.181 0.000 0.367 40 G C -0.082 174.950 174.900 0.220 0.000 1.260 40 G CA -0.449 44.724 45.100 0.122 0.000 1.055 40 G HN 0.769 nan 8.290 nan 0.000 0.484 41 G N -1.317 107.586 108.800 0.172 0.000 2.532 41 G HA2 0.626 4.695 3.960 0.181 0.000 0.291 41 G HA3 0.626 4.695 3.960 0.181 0.000 0.291 41 G C 1.183 176.218 174.900 0.224 0.000 1.349 41 G CA 1.155 46.341 45.100 0.144 0.000 1.038 41 G HN 1.929 nan 8.290 nan 0.000 0.518 42 S N -1.546 114.215 115.700 0.101 0.000 2.559 42 S HA 0.355 4.934 4.470 0.181 0.000 0.226 42 S C 1.126 175.773 174.600 0.079 0.000 1.000 42 S CA 0.254 58.500 58.200 0.076 0.000 0.948 42 S CB 0.274 63.474 63.200 -0.000 0.000 0.870 42 S HN 0.865 nan 8.310 nan 0.000 0.497 43 G N 0.673 109.533 108.800 0.100 0.000 2.621 43 G HA2 0.530 4.598 3.960 0.181 0.000 0.271 43 G HA3 0.530 4.598 3.960 0.181 0.000 0.271 43 G C 0.702 175.666 174.900 0.105 0.000 1.236 43 G CA 0.000 45.166 45.100 0.109 0.000 0.958 43 G HN 1.233 nan 8.290 nan 0.000 0.512 44 G N -0.403 108.444 108.800 0.080 0.000 2.697 44 G HA2 -0.187 3.882 3.960 0.181 0.000 0.240 44 G HA3 -0.187 3.882 3.960 0.181 0.000 0.240 44 G C -0.361 174.560 174.900 0.035 0.000 1.346 44 G CA -0.001 45.129 45.100 0.049 0.000 0.887 44 G HN 0.932 nan 8.290 nan 0.000 0.569 45 N N -0.591 118.119 118.700 0.017 0.000 2.269 45 N HA 0.501 5.350 4.740 0.181 0.000 0.304 45 N C -0.542 174.955 175.510 -0.023 0.000 1.072 45 N CA -0.679 52.373 53.050 0.003 0.000 0.802 45 N CB 2.062 40.547 38.487 -0.002 0.000 1.348 45 N HN 0.671 nan 8.380 nan 0.000 0.484 46 L N 2.065 123.278 121.223 -0.016 0.000 2.361 46 L HA 0.183 4.632 4.340 0.181 0.000 0.278 46 L C 0.807 177.622 176.870 -0.092 0.000 1.113 46 L CA 0.054 54.875 54.840 -0.030 0.000 0.849 46 L CB 0.094 42.160 42.059 0.011 0.000 1.155 46 L HN 0.644 nan 8.230 nan 0.000 0.452 47 S N 6.212 121.792 115.700 -0.200 0.000 2.600 47 S HA 0.566 5.144 4.470 0.181 0.000 0.265 47 S C -2.285 172.269 174.600 -0.078 0.000 1.325 47 S CA -1.031 56.966 58.200 -0.338 0.000 1.002 47 S CB 0.148 62.862 63.200 -0.810 0.000 0.921 47 S HN 0.634 nan 8.310 nan 0.000 0.554 48 P HA 0.191 nan 4.420 nan 0.000 0.270 48 P C -0.499 176.919 177.300 0.197 0.000 1.223 48 P CA -0.192 62.967 63.100 0.097 0.000 0.785 48 P CB -0.074 31.700 31.700 0.124 0.000 0.923 49 T N 1.895 116.538 114.554 0.147 0.000 2.806 49 T HA 0.293 4.751 4.350 0.181 0.000 0.290 49 T C -0.352 174.441 174.700 0.155 0.000 0.966 49 T CA 0.043 62.237 62.100 0.156 0.000 1.060 49 T CB -0.175 68.748 68.868 0.091 0.000 0.927 49 T HN 0.166 nan 8.240 nan 0.000 0.485 50 F N 3.460 123.412 119.950 0.003 0.000 2.404 50 F HA 0.388 5.022 4.527 0.178 0.000 0.358 50 F C 0.285 176.006 175.800 -0.131 0.000 1.120 50 F CA -0.515 57.435 58.000 -0.083 0.000 1.144 50 F CB 0.623 39.502 39.000 -0.203 0.000 1.133 50 F HN 0.376 nan 8.300 nan 0.000 0.495 51 T N 7.385 121.779 114.554 -0.266 0.000 2.758 51 T HA 0.360 4.819 4.350 0.181 0.000 0.285 51 T C -0.501 174.110 174.700 -0.148 0.000 0.981 51 T CA -0.202 61.864 62.100 -0.058 0.000 0.965 51 T CB 0.172 69.017 68.868 -0.038 0.000 0.927 51 T HN 0.249 nan 8.240 nan 0.000 0.448 52 F N 2.075 122.131 119.950 0.177 0.000 2.484 52 F HA 0.458 5.092 4.527 0.178 0.000 0.360 52 F C 1.469 177.325 175.800 0.093 0.000 1.101 52 F CA 0.038 58.169 58.000 0.218 0.000 1.251 52 F CB 0.518 39.658 39.000 0.234 0.000 1.132 52 F HN 0.635 nan 8.300 nan 0.000 0.570 53 G N 1.063 109.993 108.800 0.217 0.000 2.557 53 G HA2 0.294 4.363 3.960 0.181 0.000 0.292 53 G HA3 0.294 4.363 3.960 0.181 0.000 0.292 53 G C -0.688 174.314 174.900 0.169 0.000 1.237 53 G CA -0.804 44.377 45.100 0.136 0.000 0.978 53 G HN 0.570 nan 8.290 nan 0.000 0.498 54 S N -0.624 115.147 115.700 0.118 0.000 2.544 54 S HA 0.382 4.961 4.470 0.181 0.000 0.290 54 S C 1.354 176.027 174.600 0.120 0.000 1.276 54 S CA 0.944 59.212 58.200 0.114 0.000 1.075 54 S CB 0.554 63.804 63.200 0.083 0.000 0.849 54 S HN 1.943 nan 8.310 nan 0.000 0.494 55 G N 2.425 111.308 108.800 0.139 0.000 2.143 55 G HA2 -0.248 3.820 3.960 0.181 0.000 0.248 55 G HA3 -0.248 3.820 3.960 0.181 0.000 0.248 55 G C -0.185 174.825 174.900 0.183 0.000 0.991 55 G CA 0.354 45.545 45.100 0.151 0.000 0.689 55 G HN 0.694 nan 8.290 nan 0.000 0.522 56 E N -0.216 120.111 120.200 0.211 0.000 2.179 56 E HA 0.701 5.160 4.350 0.181 0.000 0.275 56 E C -0.242 176.543 176.600 0.309 0.000 0.945 56 E CA -1.263 55.263 56.400 0.210 0.000 0.792 56 E CB 0.845 30.740 29.700 0.326 0.000 1.125 56 E HN 0.620 nan 8.360 nan 0.000 0.397 57 Y N 0.895 121.319 120.300 0.207 0.000 2.581 57 Y HA 0.462 5.120 4.550 0.179 0.000 0.337 57 Y C -0.910 175.058 175.900 0.113 0.000 1.108 57 Y CA -1.354 56.782 58.100 0.059 0.000 1.033 57 Y CB 0.389 38.833 38.460 -0.026 0.000 1.318 57 Y HN 0.297 nan 8.280 nan 0.000 0.459 58 I N 2.864 123.526 120.570 0.154 0.000 2.587 58 I HA 0.081 4.360 4.170 0.181 0.000 0.284 58 I C 0.748 176.967 176.117 0.169 0.000 1.134 58 I CA 0.634 61.946 61.300 0.019 0.000 1.410 58 I CB 1.049 38.880 38.000 -0.280 0.000 1.392 58 I HN 0.869 nan 8.210 nan 0.000 0.545 59 S N 3.391 119.166 115.700 0.124 0.000 2.526 59 S HA 0.179 4.758 4.470 0.181 0.000 0.220 59 S C 0.305 174.967 174.600 0.103 0.000 1.017 59 S CA -0.446 57.856 58.200 0.170 0.000 0.930 59 S CB 0.046 63.320 63.200 0.123 0.000 0.856 59 S HN 0.741 nan 8.310 nan 0.000 0.497 60 N N -0.020 118.730 118.700 0.082 0.000 2.369 60 N HA 0.628 5.476 4.740 0.181 0.000 0.287 60 N C -1.666 173.899 175.510 0.092 0.000 1.067 60 N CA -0.390 52.700 53.050 0.066 0.000 0.888 60 N CB 1.976 40.504 38.487 0.068 0.000 1.616 60 N HN 0.307 nan 8.380 nan 0.000 0.482 61 M N 2.072 121.704 119.600 0.053 0.000 2.371 61 M HA 0.456 5.045 4.480 0.181 0.000 0.287 61 M C -1.719 174.611 176.300 0.050 0.000 1.149 61 M CA -0.301 55.053 55.300 0.090 0.000 0.929 61 M CB 2.179 34.803 32.600 0.041 0.000 1.683 61 M HN 0.448 nan 8.290 nan 0.000 0.470 62 T N 5.337 119.934 114.554 0.071 0.000 2.812 62 T HA 0.651 5.110 4.350 0.181 0.000 0.282 62 T C -0.856 173.878 174.700 0.058 0.000 0.990 62 T CA -0.406 61.719 62.100 0.042 0.000 0.960 62 T CB 0.937 69.820 68.868 0.026 0.000 0.948 62 T HN 0.519 nan 8.240 nan 0.000 0.438 63 I N 3.217 123.813 120.570 0.044 0.000 2.436 63 I HA 0.454 4.732 4.170 0.181 0.000 0.289 63 I C 0.156 176.298 176.117 0.042 0.000 1.010 63 I CA -0.932 60.402 61.300 0.056 0.000 1.098 63 I CB 1.861 39.892 38.000 0.052 0.000 1.266 63 I HN 0.313 nan 8.210 nan 0.000 0.434 64 R N 4.259 124.789 120.500 0.050 0.000 2.368 64 R HA 0.662 5.111 4.340 0.181 0.000 0.302 64 R C -0.573 175.759 176.300 0.052 0.000 1.002 64 R CA -0.467 55.659 56.100 0.043 0.000 0.929 64 R CB 1.815 32.141 30.300 0.044 0.000 1.073 64 R HN 0.780 nan 8.270 nan 0.000 0.464 65 S N 0.153 115.873 115.700 0.034 0.000 2.570 65 S HA 0.774 5.353 4.470 0.181 0.000 0.270 65 S C -0.341 174.254 174.600 -0.009 0.000 1.149 65 S CA -0.410 57.804 58.200 0.024 0.000 0.837 65 S CB 2.315 65.530 63.200 0.025 0.000 1.124 65 S HN 0.675 nan 8.310 nan 0.000 0.465 66 G N 0.511 109.283 108.800 -0.048 0.000 3.341 66 G HA2 0.374 4.442 3.960 0.181 0.000 0.186 66 G HA3 0.374 4.442 3.960 0.181 0.000 0.186 66 G C -0.414 174.390 174.900 -0.159 0.000 1.430 66 G CA -0.073 44.970 45.100 -0.095 0.000 0.961 66 G HN 0.579 nan 8.290 nan 0.000 0.767 67 D N -0.333 119.878 120.400 -0.314 0.000 2.219 67 D HA 0.133 4.882 4.640 0.181 0.000 0.205 67 D C 0.103 176.163 176.300 -0.400 0.000 0.970 67 D CA 1.142 54.875 54.000 -0.446 0.000 0.851 67 D CB 0.072 40.443 40.800 -0.715 0.000 0.943 67 D HN 0.217 nan 8.370 nan 0.000 0.488 68 Y N -0.703 119.504 120.300 -0.155 0.000 2.773 68 Y HA 0.402 5.062 4.550 0.182 0.000 0.323 68 Y C 0.353 176.200 175.900 -0.087 0.000 1.183 68 Y CA -1.578 56.431 58.100 -0.151 0.000 1.144 68 Y CB 0.638 38.886 38.460 -0.354 0.000 1.340 68 Y HN -0.330 nan 8.280 nan 0.000 0.531 69 I N 1.862 122.527 120.570 0.157 0.000 2.337 69 I HA 0.121 4.399 4.170 0.181 0.000 0.291 69 I C -0.093 176.118 176.117 0.156 0.000 1.046 69 I CA -0.208 61.168 61.300 0.125 0.000 1.324 69 I CB 0.550 38.625 38.000 0.124 0.000 1.409 69 I HN 0.715 nan 8.210 nan 0.000 0.494 70 D N 4.042 124.532 120.400 0.150 0.000 2.183 70 D HA -0.008 4.740 4.640 0.181 0.000 0.205 70 D C 0.716 177.110 176.300 0.156 0.000 0.962 70 D CA 1.095 55.220 54.000 0.209 0.000 0.849 70 D CB 0.371 41.274 40.800 0.172 0.000 0.978 70 D HN 0.478 nan 8.370 nan 0.000 0.488 71 N N -0.297 118.475 118.700 0.121 0.000 2.636 71 N HA 0.306 5.155 4.740 0.181 0.000 0.261 71 N C -2.065 173.511 175.510 0.111 0.000 1.195 71 N CA -0.517 52.592 53.050 0.100 0.000 0.902 71 N CB 1.722 40.242 38.487 0.056 0.000 1.627 71 N HN -0.002 nan 8.380 nan 0.000 0.491 72 I N 1.325 121.974 120.570 0.131 0.000 2.686 72 I HA 0.547 4.825 4.170 0.181 0.000 0.295 72 I C -1.000 175.185 176.117 0.113 0.000 1.114 72 I CA -0.295 61.106 61.300 0.168 0.000 1.038 72 I CB 1.809 39.979 38.000 0.283 0.000 1.238 72 I HN 0.685 nan 8.210 nan 0.000 0.420 73 S N 5.896 121.661 115.700 0.108 0.000 2.546 73 S HA 0.824 5.403 4.470 0.181 0.000 0.274 73 S C -0.978 173.719 174.600 0.161 0.000 1.121 73 S CA -0.634 57.578 58.200 0.020 0.000 0.887 73 S CB 1.951 65.106 63.200 -0.075 0.000 1.094 73 S HN 0.668 nan 8.310 nan 0.000 0.474 74 F N -0.989 119.014 119.950 0.089 0.000 2.662 74 F HA 0.883 5.517 4.527 0.179 0.000 0.312 74 F C -0.937 174.865 175.800 0.003 0.000 1.113 74 F CA -0.974 57.046 58.000 0.033 0.000 0.951 74 F CB 1.240 40.251 39.000 0.018 0.000 1.344 74 F HN 0.812 nan 8.300 nan 0.000 0.462 75 E N 0.711 121.125 120.200 0.358 0.000 2.293 75 E HA 0.556 5.015 4.350 0.181 0.000 0.270 75 E C -1.145 175.595 176.600 0.233 0.000 0.879 75 E CA -0.869 55.673 56.400 0.237 0.000 0.756 75 E CB 2.280 32.049 29.700 0.114 0.000 1.208 75 E HN 0.942 nan 8.360 nan 0.000 0.428 76 T N 0.325 114.994 114.554 0.191 0.000 2.912 76 T HA 0.159 4.618 4.350 0.181 0.000 0.280 76 T C 1.278 175.947 174.700 -0.050 0.000 0.989 76 T CA -0.433 61.721 62.100 0.090 0.000 0.995 76 T CB 0.892 69.869 68.868 0.183 0.000 1.077 76 T HN 0.616 nan 8.240 nan 0.000 0.531 77 N N 0.937 119.459 118.700 -0.297 0.000 2.348 77 N HA -0.155 4.694 4.740 0.181 0.000 0.185 77 N C 1.273 176.697 175.510 -0.143 0.000 1.019 77 N CA 1.280 54.131 53.050 -0.332 0.000 0.880 77 N CB -0.621 37.396 38.487 -0.783 0.000 0.965 77 N HN 0.727 nan 8.380 nan 0.000 0.437 78 M N -0.818 118.737 119.600 -0.074 0.000 2.431 78 M HA 0.249 4.837 4.480 0.181 0.000 0.237 78 M C 0.869 177.184 176.300 0.026 0.000 1.130 78 M CA 0.393 55.688 55.300 -0.009 0.000 1.002 78 M CB 0.440 33.050 32.600 0.017 0.000 1.524 78 M HN 0.306 nan 8.290 nan 0.000 0.482 79 G N 1.568 110.389 108.800 0.035 0.000 2.136 79 G HA2 -0.233 3.836 3.960 0.181 0.000 0.242 79 G HA3 -0.233 3.836 3.960 0.181 0.000 0.242 79 G C -0.101 174.849 174.900 0.083 0.000 0.989 79 G CA -0.264 44.864 45.100 0.047 0.000 0.682 79 G HN 0.462 nan 8.290 nan 0.000 0.522 80 R N 0.174 120.761 120.500 0.146 0.000 2.312 80 R HA 0.638 5.087 4.340 0.181 0.000 0.311 80 R C 0.433 176.906 176.300 0.288 0.000 1.004 80 R CA -0.529 55.706 56.100 0.224 0.000 0.902 80 R CB 1.157 31.627 30.300 0.285 0.000 1.073 80 R HN 0.272 nan 8.270 nan 0.000 0.457 81 R N 1.529 122.158 120.500 0.216 0.000 2.832 81 R HA 0.453 4.902 4.340 0.181 0.000 0.271 81 R C -1.102 175.212 176.300 0.024 0.000 0.996 81 R CA -0.800 55.334 56.100 0.057 0.000 0.977 81 R CB 1.628 31.920 30.300 -0.014 0.000 1.168 81 R HN 0.393 nan 8.270 nan 0.000 0.482 82 F N 0.437 120.029 119.950 -0.597 0.000 2.547 82 F HA 0.535 5.172 4.527 0.183 0.000 0.316 82 F C 0.279 175.786 175.800 -0.488 0.000 1.121 82 F CA 0.431 58.057 58.000 -0.623 0.000 0.911 82 F CB 1.649 39.729 39.000 -1.533 0.000 1.179 82 F HN 0.796 nan 8.300 nan 0.000 0.443 83 G N 4.891 113.143 108.800 -0.913 0.000 2.681 83 G HA2 -0.134 3.934 3.960 0.181 0.000 0.220 83 G HA3 -0.134 3.934 3.960 0.181 0.000 0.220 83 G C -2.950 171.542 174.900 -0.679 0.000 1.353 83 G CA -0.882 43.537 45.100 -1.134 0.000 0.872 83 G HN 0.633 nan 8.290 nan 0.000 0.557 84 P HA 0.548 nan 4.420 nan 0.000 0.271 84 P C -0.970 175.908 177.300 -0.703 0.000 1.216 84 P CA 0.143 62.965 63.100 -0.465 0.000 0.776 84 P CB 0.260 31.811 31.700 -0.247 0.000 0.881 85 Y N 1.058 121.244 120.300 -0.191 0.000 2.425 85 Y HA 0.628 5.289 4.550 0.184 0.000 0.344 85 Y C 1.017 176.880 175.900 -0.062 0.000 0.969 85 Y CA 0.202 58.208 58.100 -0.157 0.000 1.052 85 Y CB 2.172 40.505 38.460 -0.211 0.000 1.215 85 Y HN 0.815 nan 8.280 nan 0.000 0.451 86 G N 0.689 109.563 108.800 0.124 0.000 2.384 86 G HA2 0.315 4.383 3.960 0.181 0.000 0.204 86 G HA3 0.315 4.383 3.960 0.181 0.000 0.204 86 G C -0.316 174.595 174.900 0.018 0.000 1.237 86 G CA -0.470 44.675 45.100 0.074 0.000 1.060 86 G HN 1.049 nan 8.290 nan 0.000 0.514 87 G N -1.555 107.255 108.800 0.016 0.000 2.753 87 G HA2 0.686 4.754 3.960 0.181 0.000 0.285 87 G HA3 0.686 4.754 3.960 0.181 0.000 0.285 87 G C 1.070 175.977 174.900 0.012 0.000 1.344 87 G CA 1.077 46.171 45.100 -0.010 0.000 1.050 87 G HN 2.011 nan 8.290 nan 0.000 0.532 88 S N -1.233 114.470 115.700 0.005 0.000 2.568 88 S HA 0.373 4.952 4.470 0.181 0.000 0.232 88 S C 1.099 175.715 174.600 0.026 0.000 0.975 88 S CA 0.319 58.524 58.200 0.009 0.000 0.949 88 S CB -0.022 63.174 63.200 -0.006 0.000 0.829 88 S HN 0.892 nan 8.310 nan 0.000 0.479 89 G N 0.600 109.432 108.800 0.054 0.000 2.611 89 G HA2 0.518 4.586 3.960 0.181 0.000 0.273 89 G HA3 0.518 4.586 3.960 0.181 0.000 0.273 89 G C 0.776 175.713 174.900 0.061 0.000 1.305 89 G CA -0.009 45.134 45.100 0.071 0.000 1.010 89 G HN 1.318 nan 8.290 nan 0.000 0.509 90 G N -1.303 107.524 108.800 0.045 0.000 2.601 90 G HA2 0.048 4.117 3.960 0.181 0.000 0.261 90 G HA3 0.048 4.117 3.960 0.181 0.000 0.261 90 G C 0.071 174.979 174.900 0.014 0.000 1.289 90 G CA 0.299 45.410 45.100 0.020 0.000 0.920 90 G HN 1.520 nan 8.290 nan 0.000 0.571 91 S N -0.614 115.091 115.700 0.009 0.000 2.542 91 S HA 0.807 5.386 4.470 0.181 0.000 0.293 91 S C 0.400 175.006 174.600 0.010 0.000 1.089 91 S CA 0.272 58.476 58.200 0.006 0.000 0.961 91 S CB 1.811 65.011 63.200 -0.000 0.000 1.062 91 S HN 1.860 nan 8.310 nan 0.000 0.483 92 A N 2.427 125.252 122.820 0.008 0.000 2.310 92 A HA 0.743 5.172 4.320 0.181 0.000 0.299 92 A C -0.375 177.213 177.584 0.006 0.000 1.147 92 A CA -0.605 51.438 52.037 0.009 0.000 0.818 92 A CB 0.131 19.135 19.000 0.007 0.000 1.096 92 A HN 0.863 nan 8.150 nan 0.000 0.495 93 N N -0.281 118.423 118.700 0.007 0.000 2.235 93 N HA 0.602 5.451 4.740 0.181 0.000 0.293 93 N C -1.337 174.172 175.510 -0.003 0.000 1.083 93 N CA -0.430 52.621 53.050 0.001 0.000 0.801 93 N CB 2.403 40.889 38.487 -0.001 0.000 1.559 93 N HN 0.539 nan 8.380 nan 0.000 0.472 94 T N 1.584 116.133 114.554 -0.008 0.000 2.841 94 T HA 0.479 4.938 4.350 0.181 0.000 0.283 94 T C -0.646 174.032 174.700 -0.036 0.000 1.000 94 T CA -0.533 61.559 62.100 -0.013 0.000 0.977 94 T CB 0.764 69.632 68.868 -0.001 0.000 0.979 94 T HN 0.132 nan 8.240 nan 0.000 0.446 95 L N 3.157 124.338 121.223 -0.069 0.000 2.307 95 L HA 0.742 5.191 4.340 0.181 0.000 0.284 95 L C 0.273 177.109 176.870 -0.058 0.000 1.023 95 L CA -0.650 54.117 54.840 -0.123 0.000 0.810 95 L CB 1.589 43.464 42.059 -0.308 0.000 1.231 95 L HN 0.775 nan 8.230 nan 0.000 0.423 96 S N 1.267 116.957 115.700 -0.017 0.000 2.564 96 S HA 0.362 4.941 4.470 0.181 0.000 0.274 96 S C -0.196 174.447 174.600 0.072 0.000 1.124 96 S CA -0.851 57.366 58.200 0.029 0.000 0.869 96 S CB 1.770 64.989 63.200 0.031 0.000 1.105 96 S HN 0.823 nan 8.310 nan 0.000 0.472 97 N N -0.257 118.504 118.700 0.103 0.000 2.738 97 N HA -0.172 4.677 4.740 0.181 0.000 0.249 97 N C -0.164 175.501 175.510 0.257 0.000 1.047 97 N CA 0.534 53.680 53.050 0.159 0.000 0.707 97 N CB -1.204 37.372 38.487 0.147 0.000 0.937 97 N HN 1.018 nan 8.380 nan 0.000 0.545 98 V N -2.112 117.942 119.914 0.234 0.000 3.103 98 V HA 0.691 4.919 4.120 0.181 0.000 0.318 98 V C -0.013 176.274 176.094 0.321 0.000 1.114 98 V CA -0.749 61.718 62.300 0.280 0.000 1.020 98 V CB 2.047 33.936 31.823 0.111 0.000 1.085 98 V HN 0.230 nan 8.190 nan 0.000 0.446 99 K N 1.565 122.124 120.400 0.265 0.000 2.559 99 K HA 0.621 5.049 4.320 0.181 0.000 0.249 99 K C -1.458 175.191 176.600 0.083 0.000 0.958 99 K CA -0.575 55.757 56.287 0.074 0.000 0.901 99 K CB 1.826 34.181 32.500 -0.243 0.000 1.124 99 K HN 0.717 nan 8.250 nan 0.000 0.437 100 V N 6.342 126.305 119.914 0.081 0.000 2.572 100 V HA 0.033 4.262 4.120 0.181 0.000 0.291 100 V C 1.257 177.339 176.094 -0.021 0.000 1.039 100 V CA -0.137 62.189 62.300 0.043 0.000 1.055 100 V CB 1.003 32.798 31.823 -0.046 0.000 0.969 100 V HN 0.825 nan 8.190 nan 0.000 0.482 101 I N 2.401 122.983 120.570 0.019 0.000 3.172 101 I HA 0.198 4.476 4.170 0.181 0.000 0.278 101 I C 0.631 176.729 176.117 -0.032 0.000 1.174 101 I CA 0.807 62.089 61.300 -0.029 0.000 1.445 101 I CB 0.256 38.246 38.000 -0.016 0.000 1.175 101 I HN 0.709 nan 8.210 nan 0.000 0.447 102 Q N 0.179 120.002 119.800 0.038 0.000 2.472 102 Q HA 0.543 4.991 4.340 0.181 0.000 0.281 102 Q C -1.772 174.294 176.000 0.109 0.000 0.997 102 Q CA -0.252 55.564 55.803 0.022 0.000 0.828 102 Q CB 2.417 31.113 28.738 -0.070 0.000 1.443 102 Q HN 0.148 nan 8.270 nan 0.000 0.390 103 I N 3.007 123.613 120.570 0.059 0.000 2.410 103 I HA 0.487 4.766 4.170 0.181 0.000 0.286 103 I C -0.257 175.889 176.117 0.048 0.000 1.009 103 I CA -0.443 60.903 61.300 0.078 0.000 1.111 103 I CB 1.720 39.740 38.000 0.033 0.000 1.262 103 I HN 0.571 nan 8.210 nan 0.000 0.443 104 N N 3.109 121.873 118.700 0.107 0.000 2.741 104 N HA 0.892 5.741 4.740 0.181 0.000 0.310 104 N C -0.128 175.396 175.510 0.024 0.000 1.295 104 N CA -0.775 52.298 53.050 0.038 0.000 0.893 104 N CB 2.317 40.871 38.487 0.112 0.000 1.247 104 N HN 0.690 nan 8.380 nan 0.000 0.596 105 G N -0.696 108.099 108.800 -0.008 0.000 2.335 105 G HA2 0.360 4.429 3.960 0.181 0.000 0.291 105 G HA3 0.360 4.429 3.960 0.181 0.000 0.291 105 G C -1.892 173.010 174.900 0.004 0.000 1.261 105 G CA -0.353 44.752 45.100 0.008 0.000 0.871 105 G HN 0.449 nan 8.290 nan 0.000 0.491 106 S N -1.316 114.399 115.700 0.026 0.000 2.540 106 S HA 0.894 5.472 4.470 0.181 0.000 0.275 106 S C -0.652 173.981 174.600 0.055 0.000 1.123 106 S CA 0.491 58.713 58.200 0.037 0.000 0.907 106 S CB 1.363 64.591 63.200 0.046 0.000 1.081 106 S HN 2.184 nan 8.310 nan 0.000 0.476 107 A N 2.373 125.229 122.820 0.059 0.000 2.547 107 A HA 0.875 5.303 4.320 0.181 0.000 0.297 107 A C 0.190 177.804 177.584 0.050 0.000 1.056 107 A CA -0.156 51.921 52.037 0.067 0.000 0.688 107 A CB 1.169 20.224 19.000 0.092 0.000 1.282 107 A HN 1.131 nan 8.150 nan 0.000 0.400 108 G N -0.463 108.346 108.800 0.016 0.000 3.244 108 G HA2 0.389 4.458 3.960 0.181 0.000 0.197 108 G HA3 0.389 4.458 3.960 0.181 0.000 0.197 108 G C 0.061 174.912 174.900 -0.080 0.000 1.531 108 G CA 0.525 45.608 45.100 -0.027 0.000 0.747 108 G HN 0.512 nan 8.290 nan 0.000 0.763 109 D N -0.515 119.753 120.400 -0.219 0.000 2.219 109 D HA 0.066 4.814 4.640 0.181 0.000 0.205 109 D C -0.022 176.025 176.300 -0.422 0.000 0.970 109 D CA 1.195 54.970 54.000 -0.376 0.000 0.851 109 D CB 0.197 40.651 40.800 -0.577 0.000 0.943 109 D HN 0.177 nan 8.370 nan 0.000 0.488 110 Y N -0.717 119.503 120.300 -0.132 0.000 2.659 110 Y HA 0.391 5.049 4.550 0.180 0.000 0.333 110 Y C -0.130 175.709 175.900 -0.103 0.000 1.064 110 Y CA -1.468 56.532 58.100 -0.165 0.000 1.141 110 Y CB 0.460 38.649 38.460 -0.452 0.000 1.316 110 Y HN -0.329 nan 8.280 nan 0.000 0.509 111 L N 2.042 123.351 121.223 0.143 0.000 2.363 111 L HA 0.286 4.734 4.340 0.181 0.000 0.286 111 L C 0.061 177.008 176.870 0.129 0.000 1.106 111 L CA 0.174 55.082 54.840 0.113 0.000 0.859 111 L CB -0.409 41.720 42.059 0.116 0.000 1.223 111 L HN 0.612 nan 8.230 nan 0.000 0.446 112 D N 0.930 121.413 120.400 0.139 0.000 2.123 112 D HA -0.025 4.724 4.640 0.181 0.000 0.200 112 D C 0.264 176.652 176.300 0.147 0.000 0.976 112 D CA 1.559 55.687 54.000 0.213 0.000 0.831 112 D CB 0.237 41.146 40.800 0.181 0.000 0.974 112 D HN 0.618 nan 8.370 nan 0.000 0.469 113 S N -1.104 114.655 115.700 0.100 0.000 2.570 113 S HA 0.619 5.197 4.470 0.181 0.000 0.270 113 S C -1.407 173.229 174.600 0.060 0.000 1.149 113 S CA -1.102 57.140 58.200 0.071 0.000 0.837 113 S CB 1.436 64.668 63.200 0.053 0.000 1.124 113 S HN 0.029 nan 8.310 nan 0.000 0.465 114 L N 1.474 122.728 121.223 0.051 0.000 2.386 114 L HA 0.615 5.064 4.340 0.181 0.000 0.271 114 L C -1.362 175.529 176.870 0.034 0.000 0.993 114 L CA -0.626 54.242 54.840 0.047 0.000 0.819 114 L CB 2.071 44.165 42.059 0.057 0.000 1.294 114 L HN 0.727 nan 8.230 nan 0.000 0.414 115 D N 3.677 124.103 120.400 0.044 0.000 2.453 115 D HA 0.358 5.106 4.640 0.181 0.000 0.238 115 D C -0.737 175.583 176.300 0.033 0.000 1.088 115 D CA -0.340 53.665 54.000 0.007 0.000 0.854 115 D CB 1.253 42.080 40.800 0.045 0.000 1.076 115 D HN 0.109 nan 8.370 nan 0.000 0.533 116 I N 4.230 124.792 120.570 -0.013 0.000 2.315 116 I HA 0.201 4.479 4.170 0.181 0.000 0.291 116 I C -0.310 175.856 176.117 0.082 0.000 1.006 116 I CA -0.602 60.745 61.300 0.079 0.000 1.265 116 I CB 0.151 38.174 38.000 0.038 0.000 1.387 116 I HN 0.247 nan 8.210 nan 0.000 0.475 117 Y N 7.550 127.941 120.300 0.150 0.000 2.328 117 Y HA 0.519 5.178 4.550 0.182 0.000 0.337 117 Y C -0.044 175.947 175.900 0.152 0.000 1.008 117 Y CA -0.497 57.658 58.100 0.092 0.000 1.129 117 Y CB 1.158 39.615 38.460 -0.005 0.000 1.185 117 Y HN 0.504 nan 8.280 nan 0.000 0.476 118 Y N -1.358 118.959 120.300 0.028 0.000 2.624 118 Y HA 0.609 5.266 4.550 0.178 0.000 0.334 118 Y C -1.381 174.477 175.900 -0.071 0.000 1.155 118 Y CA -1.874 56.211 58.100 -0.025 0.000 1.046 118 Y CB 1.033 39.477 38.460 -0.026 0.000 1.316 118 Y HN 0.465 nan 8.280 nan 0.000 0.457 119 E N 1.575 121.782 120.200 0.013 0.000 2.227 119 E HA 0.301 4.759 4.350 0.181 0.000 0.282 119 E C -1.225 175.325 176.600 -0.084 0.000 1.015 119 E CA -0.944 55.348 56.400 -0.180 0.000 0.823 119 E CB 1.411 30.972 29.700 -0.231 0.000 1.081 119 E HN 0.488 nan 8.360 nan 0.000 0.396 120 Q N 3.017 122.676 119.800 -0.234 0.000 2.314 120 Q HA 0.247 4.696 4.340 0.181 0.000 0.259 120 Q C -1.849 173.975 176.000 -0.292 0.000 0.951 120 Q CA -0.195 55.568 55.803 -0.067 0.000 0.909 120 Q CB 0.438 29.178 28.738 0.003 0.000 1.236 120 Q HN 0.423 nan 8.270 nan 0.000 0.444 121 Y N 0.000 120.336 120.300 0.059 0.000 2.660 121 Y HA 0.000 4.658 4.550 0.180 0.000 0.201 121 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 121 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758