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 3h5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEAFHTHSGI GVPLRRSNVD TDQIIPAVFL KRVTRTGFED GLFAGWRSDP DATA SEQUENCE AFVLNLSPFD RGSVLVAGPD FGTGSSREHA VWALMDYGFR VVISSRFGDI DATA SEQUENCE FRGNAGKAGL LAAEVAQDDV ELLWKLIEQS PGLEITANLQ DRIITAATVV DATA SEQUENCE LPFKIDDHSA WRLLEGLD 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 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 2 E N 0.672 120.867 120.200 -0.010 0.000 2.227 2 E HA 0.792 5.137 4.350 -0.009 0.000 0.268 2 E C -0.412 176.190 176.600 0.003 0.000 0.907 2 E CA -1.272 55.130 56.400 0.004 0.000 0.786 2 E CB 1.741 31.446 29.700 0.009 0.000 1.191 2 E HN 0.639 nan 8.360 nan 0.000 0.411 3 A N 2.856 125.685 122.820 0.014 0.000 2.440 3 A HA 0.293 4.608 4.320 -0.009 0.000 0.251 3 A C -1.049 176.473 177.584 -0.104 0.000 1.089 3 A CA -0.381 51.633 52.037 -0.038 0.000 0.779 3 A CB -0.115 18.947 19.000 0.103 0.000 1.022 3 A HN 0.643 nan 8.150 nan 0.000 0.492 4 F N 2.167 121.906 119.950 -0.351 0.000 2.385 4 F HA 0.507 5.028 4.527 -0.009 0.000 0.360 4 F C 0.663 176.141 175.800 -0.537 0.000 1.122 4 F CA 0.053 57.895 58.000 -0.264 0.000 1.090 4 F CB 0.949 39.860 39.000 -0.149 0.000 1.150 4 F HN 0.861 nan 8.300 nan 0.000 0.472 5 H N 1.175 120.234 119.070 -0.019 0.000 2.326 5 H HA 0.340 4.890 4.556 -0.009 0.000 0.272 5 H C -0.225 175.152 175.328 0.081 0.000 0.949 5 H CA 0.174 56.287 56.048 0.109 0.000 1.175 5 H CB 0.704 30.490 29.762 0.040 0.000 1.462 5 H HN 0.373 nan 8.280 nan 0.000 0.514 6 T N -0.471 114.056 114.554 -0.045 0.000 2.916 6 T HA 0.342 4.687 4.350 -0.009 0.000 0.305 6 T C -1.770 172.805 174.700 -0.209 0.000 1.119 6 T CA -0.722 61.368 62.100 -0.016 0.000 1.008 6 T CB 2.422 71.329 68.868 0.066 0.000 1.129 6 T HN 0.336 nan 8.240 nan 0.000 0.480 7 H N 0.263 119.234 119.070 -0.165 0.000 2.759 7 H HA 0.668 5.219 4.556 -0.009 0.000 0.354 7 H C -1.276 174.063 175.328 0.019 0.000 1.074 7 H CA -0.288 55.681 56.048 -0.132 0.000 1.226 7 H CB 1.296 30.995 29.762 -0.105 0.000 1.648 7 H HN 0.507 nan 8.280 nan 0.000 0.529 8 S N 3.012 118.381 115.700 -0.551 0.000 2.502 8 S HA 0.790 5.255 4.470 -0.009 0.000 0.304 8 S C -0.342 173.993 174.600 -0.442 0.000 1.097 8 S CA -0.115 57.897 58.200 -0.313 0.000 1.045 8 S CB 1.576 64.677 63.200 -0.166 0.000 1.019 8 S HN 0.967 nan 8.310 nan 0.000 0.481 9 G N 1.236 109.961 108.800 -0.124 0.000 2.550 9 G HA2 0.537 4.491 3.960 -0.009 0.000 0.293 9 G HA3 0.537 4.491 3.960 -0.009 0.000 0.293 9 G C -1.291 173.667 174.900 0.096 0.000 1.402 9 G CA -0.901 44.196 45.100 -0.005 0.000 0.784 9 G HN 0.647 nan 8.290 nan 0.000 0.482 10 I N 1.333 121.968 120.570 0.109 0.000 2.683 10 I HA 0.292 4.457 4.170 -0.009 0.000 0.286 10 I C 1.405 177.659 176.117 0.229 0.000 1.175 10 I CA 0.380 61.770 61.300 0.151 0.000 1.429 10 I CB 0.718 38.798 38.000 0.134 0.000 1.371 10 I HN 0.497 nan 8.210 nan 0.000 0.569 11 G N 5.717 114.662 108.800 0.242 0.000 2.415 11 G HA2 0.491 4.445 3.960 -0.009 0.000 0.269 11 G HA3 0.491 4.445 3.960 -0.009 0.000 0.269 11 G C -0.667 174.405 174.900 0.286 0.000 1.209 11 G CA -0.324 44.926 45.100 0.250 0.000 0.835 11 G HN 0.396 nan 8.290 nan 0.000 0.534 12 V N 4.530 124.563 119.914 0.198 0.000 2.378 12 V HA 0.378 4.493 4.120 -0.009 0.000 0.288 12 V C -2.075 173.935 176.094 -0.140 0.000 1.016 12 V CA -1.593 60.692 62.300 -0.026 0.000 0.840 12 V CB 2.217 34.141 31.823 0.168 0.000 0.994 12 V HN 0.697 nan 8.190 nan 0.000 0.431 13 P HA 0.291 nan 4.420 nan 0.000 0.288 13 P C -0.843 176.235 177.300 -0.369 0.000 1.363 13 P CA -0.357 62.634 63.100 -0.182 0.000 0.837 13 P CB 1.456 33.002 31.700 -0.258 0.000 0.981 14 L N 5.379 126.488 121.223 -0.190 0.000 2.313 14 L HA 0.366 4.701 4.340 -0.009 0.000 0.273 14 L C 0.545 177.256 176.870 -0.264 0.000 1.028 14 L CA -0.384 54.287 54.840 -0.282 0.000 0.871 14 L CB 0.445 42.388 42.059 -0.194 0.000 1.242 14 L HN 0.146 nan 8.230 nan 0.000 0.434 15 R N 4.805 124.958 120.500 -0.578 0.000 4.138 15 R HA 0.329 4.664 4.340 -0.009 0.000 0.206 15 R C -0.651 175.437 176.300 -0.355 0.000 1.667 15 R CA -0.231 55.450 56.100 -0.699 0.000 1.481 15 R CB -0.149 29.600 30.300 -0.919 0.000 1.388 15 R HN 0.393 nan 8.270 nan 0.000 0.776 16 R N 0.271 120.675 120.500 -0.159 0.000 2.575 16 R HA 0.380 4.715 4.340 -0.009 0.000 0.293 16 R C -0.695 175.660 176.300 0.091 0.000 0.983 16 R CA -0.579 55.471 56.100 -0.083 0.000 0.887 16 R CB 2.255 32.475 30.300 -0.134 0.000 1.184 16 R HN 0.138 nan 8.270 nan 0.000 0.445 17 S N 1.611 117.358 115.700 0.078 0.000 2.621 17 S HA 0.337 4.802 4.470 -0.009 0.000 0.302 17 S C 0.125 174.775 174.600 0.082 0.000 1.093 17 S CA -0.783 57.476 58.200 0.098 0.000 1.017 17 S CB 1.135 64.378 63.200 0.072 0.000 1.077 17 S HN 0.661 nan 8.310 nan 0.000 0.517 18 N N -0.595 118.138 118.700 0.055 0.000 2.747 18 N HA -0.134 4.601 4.740 -0.009 0.000 0.249 18 N C -0.615 174.894 175.510 -0.002 0.000 1.107 18 N CA 0.298 53.359 53.050 0.017 0.000 0.707 18 N CB -1.828 36.670 38.487 0.019 0.000 1.054 18 N HN 0.340 nan 8.380 nan 0.000 0.555 19 V N 1.510 121.412 119.914 -0.020 0.000 2.485 19 V HA 0.013 4.128 4.120 -0.009 0.000 0.287 19 V C 0.913 176.850 176.094 -0.261 0.000 1.022 19 V CA -0.019 62.238 62.300 -0.072 0.000 1.067 19 V CB 0.708 32.486 31.823 -0.074 0.000 0.967 19 V HN 0.341 nan 8.190 nan 0.000 0.479 20 D N 2.480 122.765 120.400 -0.192 0.000 2.277 20 D HA 0.180 4.815 4.640 -0.009 0.000 0.250 20 D C 1.186 177.328 176.300 -0.263 0.000 1.032 20 D CA -0.270 53.606 54.000 -0.207 0.000 0.947 20 D CB 1.229 41.952 40.800 -0.128 0.000 1.159 20 D HN 0.322 nan 8.370 nan 0.000 0.460 21 T N -0.273 114.146 114.554 -0.226 0.000 2.737 21 T HA -0.270 4.075 4.350 -0.009 0.000 0.269 21 T C 1.222 175.801 174.700 -0.203 0.000 1.040 21 T CA 2.089 64.063 62.100 -0.210 0.000 1.142 21 T CB -0.597 68.189 68.868 -0.138 0.000 0.861 21 T HN 0.557 nan 8.240 nan 0.000 0.456 22 D N -0.551 119.742 120.400 -0.179 0.000 2.317 22 D HA 0.022 4.657 4.640 -0.009 0.000 0.211 22 D C 2.308 178.460 176.300 -0.246 0.000 0.966 22 D CA 0.635 54.534 54.000 -0.169 0.000 0.876 22 D CB 0.040 40.763 40.800 -0.128 0.000 0.927 22 D HN 0.546 nan 8.370 nan 0.000 0.519 23 Q N -0.498 119.102 119.800 -0.334 0.000 2.137 23 Q HA 0.010 4.345 4.340 -0.009 0.000 0.198 23 Q C 2.151 177.891 176.000 -0.434 0.000 0.960 23 Q CA 0.713 56.176 55.803 -0.567 0.000 0.847 23 Q CB 0.211 28.494 28.738 -0.759 0.000 0.915 23 Q HN 0.405 nan 8.270 nan 0.000 0.448 24 I N 0.134 120.497 120.570 -0.345 0.000 2.226 24 I HA -0.138 4.027 4.170 -0.009 0.000 0.245 24 I C 1.073 176.923 176.117 -0.445 0.000 1.100 24 I CA 0.939 61.953 61.300 -0.477 0.000 1.374 24 I CB 0.288 38.044 38.000 -0.406 0.000 1.057 24 I HN 0.134 nan 8.210 nan 0.000 0.413 25 I N 0.615 121.009 120.570 -0.293 0.000 2.590 25 I HA 0.325 4.490 4.170 -0.009 0.000 0.283 25 I C -2.745 173.307 176.117 -0.109 0.000 1.154 25 I CA -1.966 59.199 61.300 -0.227 0.000 1.067 25 I CB 1.889 39.792 38.000 -0.161 0.000 1.243 25 I HN -0.250 nan 8.210 nan 0.000 0.451 26 P HA 0.120 nan 4.420 nan 0.000 0.268 26 P C 0.398 177.789 177.300 0.152 0.000 1.208 26 P CA 0.107 63.255 63.100 0.080 0.000 0.777 26 P CB 0.930 32.739 31.700 0.182 0.000 0.875 27 A N 2.868 125.711 122.820 0.038 0.000 1.948 27 A HA -0.195 4.119 4.320 -0.009 0.000 0.220 27 A C 2.127 179.715 177.584 0.007 0.000 1.177 27 A CA 2.090 54.126 52.037 -0.002 0.000 0.636 27 A CB -1.650 17.331 19.000 -0.033 0.000 0.815 27 A HN 0.475 nan 8.150 nan 0.000 0.449 28 V N -1.409 118.498 119.914 -0.011 0.000 2.867 28 V HA -0.150 3.965 4.120 -0.009 0.000 0.260 28 V C 1.800 177.774 176.094 -0.201 0.000 1.099 28 V CA 1.717 63.935 62.300 -0.138 0.000 1.122 28 V CB -0.743 30.939 31.823 -0.235 0.000 0.708 28 V HN 0.556 nan 8.190 nan 0.000 0.490 29 F N -0.781 119.174 119.950 0.008 0.000 2.789 29 F HA 0.267 4.793 4.527 -0.001 0.000 0.300 29 F C 1.536 177.403 175.800 0.111 0.000 1.132 29 F CA 0.548 58.591 58.000 0.073 0.000 1.404 29 F CB 0.136 39.213 39.000 0.128 0.000 1.114 29 F HN 0.082 nan 8.300 nan 0.000 0.584 30 L N -0.182 121.116 121.223 0.125 0.000 2.741 30 L HA 0.133 4.468 4.340 -0.009 0.000 0.237 30 L C 1.499 178.347 176.870 -0.037 0.000 1.178 30 L CA 0.192 54.994 54.840 -0.062 0.000 0.973 30 L CB -0.213 41.627 42.059 -0.365 0.000 1.255 30 L HN 0.062 nan 8.230 nan 0.000 0.498 31 K N 0.250 120.665 120.400 0.026 0.000 2.418 31 K HA 0.084 4.399 4.320 -0.009 0.000 0.195 31 K C 0.616 177.265 176.600 0.082 0.000 1.035 31 K CA -0.058 56.247 56.287 0.030 0.000 1.003 31 K CB 0.247 32.746 32.500 -0.002 0.000 0.793 31 K HN 0.249 nan 8.250 nan 0.000 0.494 32 R N 1.403 121.989 120.500 0.143 0.000 2.522 32 R HA -0.006 4.329 4.340 -0.009 0.000 0.284 32 R C 0.920 177.369 176.300 0.249 0.000 1.032 32 R CA 0.077 56.277 56.100 0.167 0.000 1.049 32 R CB 0.873 31.276 30.300 0.172 0.000 0.956 32 R HN -0.080 nan 8.270 nan 0.000 0.422 33 V N 1.893 121.916 119.914 0.181 0.000 3.590 33 V HA -0.063 4.051 4.120 -0.009 0.000 0.265 33 V C 1.179 177.390 176.094 0.194 0.000 1.239 33 V CA 0.954 63.365 62.300 0.186 0.000 1.117 33 V CB 0.242 32.133 31.823 0.112 0.000 0.818 33 V HN 0.863 nan 8.190 nan 0.000 0.451 34 T N -1.579 113.074 114.554 0.165 0.000 2.810 34 T HA 0.349 4.693 4.350 -0.009 0.000 0.277 34 T C 0.801 175.614 174.700 0.188 0.000 0.973 34 T CA -0.430 61.737 62.100 0.111 0.000 0.949 34 T CB 1.391 70.275 68.868 0.027 0.000 1.075 34 T HN 0.172 nan 8.240 nan 0.000 0.537 35 R N -0.533 120.007 120.500 0.067 0.000 2.373 35 R HA 0.187 4.522 4.340 -0.009 0.000 0.221 35 R C 0.785 177.074 176.300 -0.019 0.000 0.893 35 R CA 0.064 56.174 56.100 0.018 0.000 1.049 35 R CB 0.229 30.454 30.300 -0.125 0.000 1.119 35 R HN 0.904 nan 8.270 nan 0.000 0.535 36 T N -0.695 113.821 114.554 -0.063 0.000 2.906 36 T HA 0.080 4.424 4.350 -0.009 0.000 0.320 36 T C 1.022 175.634 174.700 -0.146 0.000 1.088 36 T CA -0.075 61.972 62.100 -0.089 0.000 1.120 36 T CB 0.783 69.597 68.868 -0.091 0.000 1.000 36 T HN 0.271 nan 8.240 nan 0.000 0.550 37 G N 1.305 110.062 108.800 -0.073 0.000 2.925 37 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.316 37 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.316 37 G C -0.013 174.827 174.900 -0.100 0.000 0.265 37 G CA -0.256 44.825 45.100 -0.032 0.000 1.208 37 G HN 0.721 nan 8.290 nan 0.000 0.208 38 F N 0.813 120.842 119.950 0.132 0.000 2.660 38 F HA 0.105 4.631 4.527 -0.003 0.000 0.302 38 F C 2.360 178.220 175.800 0.101 0.000 1.103 38 F CA 0.327 58.417 58.000 0.150 0.000 1.340 38 F CB 0.413 39.551 39.000 0.230 0.000 1.048 38 F HN 0.643 nan 8.300 nan 0.000 0.551 39 E N 0.612 120.955 120.200 0.239 0.000 2.118 39 E HA -0.249 4.095 4.350 -0.009 0.000 0.195 39 E C 1.226 177.957 176.600 0.220 0.000 0.992 39 E CA 1.791 58.353 56.400 0.270 0.000 0.804 39 E CB -0.663 29.164 29.700 0.211 0.000 0.741 39 E HN 0.501 nan 8.360 nan 0.000 0.458 40 D N 1.128 121.603 120.400 0.125 0.000 2.312 40 D HA -0.058 4.577 4.640 -0.009 0.000 0.211 40 D C 1.969 178.160 176.300 -0.181 0.000 0.964 40 D CA 1.164 55.218 54.000 0.090 0.000 0.877 40 D CB -0.743 40.150 40.800 0.155 0.000 0.924 40 D HN 0.318 nan 8.370 nan 0.000 0.515 41 G N 0.334 108.865 108.800 -0.448 0.000 2.623 41 G HA2 -0.002 3.953 3.960 -0.009 0.000 0.214 41 G HA3 -0.002 3.953 3.960 -0.009 0.000 0.214 41 G C 0.686 175.239 174.900 -0.578 0.000 1.138 41 G CA -0.255 44.122 45.100 -1.205 0.000 0.794 41 G HN 0.285 nan 8.290 nan 0.000 0.535 42 L N 0.964 122.039 121.223 -0.248 0.000 2.534 42 L HA 0.315 4.650 4.340 -0.009 0.000 0.271 42 L C 0.011 176.758 176.870 -0.206 0.000 1.178 42 L CA -0.326 54.348 54.840 -0.277 0.000 0.907 42 L CB -0.845 41.131 42.059 -0.139 0.000 1.164 42 L HN 0.315 nan 8.230 nan 0.000 0.482 43 F N 2.633 122.503 119.950 -0.134 0.000 3.100 43 F HA -0.317 4.205 4.527 -0.008 0.000 0.283 43 F C 1.597 177.277 175.800 -0.199 0.000 0.900 43 F CA 0.854 58.754 58.000 -0.166 0.000 1.010 43 F CB -2.222 36.838 39.000 0.101 0.000 1.029 43 F HN 0.639 nan 8.300 nan 0.000 0.637 44 A N 0.087 122.844 122.820 -0.106 0.000 1.969 44 A HA 0.139 4.453 4.320 -0.009 0.000 0.218 44 A C 2.481 180.074 177.584 0.015 0.000 1.169 44 A CA 1.707 53.723 52.037 -0.036 0.000 0.635 44 A CB -0.926 18.007 19.000 -0.113 0.000 0.810 44 A HN 0.630 nan 8.150 nan 0.000 0.445 45 G N -1.282 107.477 108.800 -0.068 0.000 2.404 45 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.215 45 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.215 45 G C 1.306 176.190 174.900 -0.027 0.000 1.174 45 G CA 0.907 45.968 45.100 -0.064 0.000 0.780 45 G HN 0.565 nan 8.290 nan 0.000 0.537 46 W N 1.034 122.166 121.300 -0.280 0.000 2.425 46 W HA 0.116 4.772 4.660 -0.007 0.000 0.277 46 W C 2.566 178.685 176.519 -0.666 0.000 1.231 46 W CA 0.294 57.265 57.345 -0.623 0.000 1.248 46 W CB -0.462 28.305 29.460 -1.155 0.000 1.117 46 W HN 0.208 nan 8.180 nan 0.000 0.568 47 R N -0.023 120.383 120.500 -0.157 0.000 2.316 47 R HA -0.032 4.303 4.340 -0.009 0.000 0.202 47 R C 2.059 178.431 176.300 0.119 0.000 1.029 47 R CA 0.888 57.038 56.100 0.082 0.000 1.018 47 R CB -0.277 30.141 30.300 0.197 0.000 0.888 47 R HN -0.085 nan 8.270 nan 0.000 0.471 48 S N 0.464 116.209 115.700 0.076 0.000 2.442 48 S HA -0.107 4.358 4.470 -0.009 0.000 0.236 48 S C 0.609 175.264 174.600 0.092 0.000 1.007 48 S CA 0.701 58.953 58.200 0.086 0.000 0.965 48 S CB -0.092 63.149 63.200 0.069 0.000 0.773 48 S HN 0.269 nan 8.310 nan 0.000 0.504 49 D N 1.425 121.885 120.400 0.100 0.000 2.280 49 D HA 0.174 4.809 4.640 -0.009 0.000 0.243 49 D C -1.759 174.632 176.300 0.152 0.000 1.129 49 D CA -2.356 51.709 54.000 0.109 0.000 0.848 49 D CB 1.486 42.345 40.800 0.097 0.000 1.107 49 D HN 0.008 nan 8.370 nan 0.000 0.471 50 P HA -0.055 nan 4.420 nan 0.000 0.225 50 P C 0.597 177.969 177.300 0.119 0.000 1.148 50 P CA 0.527 63.699 63.100 0.120 0.000 0.779 50 P CB 0.245 31.996 31.700 0.085 0.000 0.780 51 A N -1.382 121.503 122.820 0.108 0.000 2.275 51 A HA 0.127 4.441 4.320 -0.009 0.000 0.212 51 A C 0.629 178.270 177.584 0.094 0.000 1.201 51 A CA -0.480 51.605 52.037 0.080 0.000 0.843 51 A CB -1.096 17.929 19.000 0.043 0.000 0.873 51 A HN 0.101 nan 8.150 nan 0.000 0.492 52 F N -0.298 119.648 119.950 -0.007 0.000 2.563 52 F HA 0.174 4.696 4.527 -0.008 0.000 0.363 52 F C 1.473 177.266 175.800 -0.010 0.000 1.123 52 F CA 0.311 58.285 58.000 -0.043 0.000 1.307 52 F CB 0.909 39.912 39.000 0.004 0.000 1.115 52 F HN -0.091 nan 8.300 nan 0.000 0.592 53 V N 6.730 126.108 119.914 -0.892 0.000 2.392 53 V HA -0.256 3.859 4.120 -0.009 0.000 0.249 53 V C 1.842 177.731 176.094 -0.341 0.000 1.059 53 V CA 2.248 64.198 62.300 -0.583 0.000 1.051 53 V CB -0.525 30.843 31.823 -0.758 0.000 0.658 53 V HN 0.792 nan 8.190 nan 0.000 0.455 54 L N 0.612 121.516 121.223 -0.533 0.000 2.465 54 L HA 0.067 4.402 4.340 -0.009 0.000 0.224 54 L C 1.845 178.835 176.870 0.200 0.000 1.145 54 L CA 1.427 56.261 54.840 -0.011 0.000 0.834 54 L CB -0.753 41.388 42.059 0.136 0.000 0.944 54 L HN 0.366 nan 8.230 nan 0.000 0.451 55 N N -0.800 118.013 118.700 0.189 0.000 2.412 55 N HA 0.116 4.851 4.740 -0.009 0.000 0.184 55 N C 0.022 175.628 175.510 0.160 0.000 1.101 55 N CA 0.298 53.473 53.050 0.209 0.000 0.881 55 N CB 0.198 38.819 38.487 0.222 0.000 0.969 55 N HN 0.289 nan 8.380 nan 0.000 0.459 56 L N 0.451 121.770 121.223 0.160 0.000 2.289 56 L HA 0.264 4.599 4.340 -0.009 0.000 0.285 56 L C 0.779 177.706 176.870 0.095 0.000 1.049 56 L CA -0.488 54.434 54.840 0.135 0.000 0.804 56 L CB 1.588 43.762 42.059 0.191 0.000 1.195 56 L HN -0.137 nan 8.230 nan 0.000 0.428 57 S N 3.553 119.261 115.700 0.013 0.000 2.562 57 S HA 0.235 4.700 4.470 -0.009 0.000 0.281 57 S C -1.311 173.146 174.600 -0.238 0.000 1.333 57 S CA -0.956 57.209 58.200 -0.059 0.000 1.052 57 S CB 0.705 63.882 63.200 -0.038 0.000 0.884 57 S HN 0.545 nan 8.310 nan 0.000 0.506 58 P HA 0.186 nan 4.420 nan 0.000 0.262 58 P C 0.593 177.855 177.300 -0.065 0.000 1.304 58 P CA 0.035 63.027 63.100 -0.180 0.000 0.859 58 P CB -0.024 31.566 31.700 -0.183 0.000 1.310 59 F N 2.511 122.491 119.950 0.050 0.000 2.333 59 F HA -0.130 4.391 4.527 -0.009 0.000 0.300 59 F C 1.996 177.872 175.800 0.127 0.000 1.083 59 F CA 1.123 59.167 58.000 0.074 0.000 1.395 59 F CB -1.270 37.747 39.000 0.029 0.000 1.056 59 F HN 0.059 nan 8.300 nan 0.000 0.529 60 D N 0.421 120.995 120.400 0.290 0.000 2.309 60 D HA -0.199 4.436 4.640 -0.009 0.000 0.212 60 D C 1.404 177.867 176.300 0.271 0.000 0.968 60 D CA 0.927 55.113 54.000 0.310 0.000 0.882 60 D CB -0.605 40.336 40.800 0.234 0.000 0.918 60 D HN 0.294 nan 8.370 nan 0.000 0.503 61 R N 0.243 120.836 120.500 0.156 0.000 2.466 61 R HA 0.326 4.661 4.340 -0.009 0.000 0.279 61 R C 0.975 177.305 176.300 0.049 0.000 0.976 61 R CA -0.030 56.106 56.100 0.061 0.000 1.081 61 R CB 0.930 31.241 30.300 0.018 0.000 1.215 61 R HN 0.078 nan 8.270 nan 0.000 0.546 62 G N 0.284 109.155 108.800 0.120 0.000 2.544 62 G HA2 0.091 4.046 3.960 -0.009 0.000 0.242 62 G HA3 0.091 4.046 3.960 -0.009 0.000 0.242 62 G C 0.603 175.338 174.900 -0.274 0.000 1.247 62 G CA -0.226 44.918 45.100 0.074 0.000 0.840 62 G HN 0.263 nan 8.290 nan 0.000 0.578 63 S N -1.182 114.485 115.700 -0.056 0.000 2.787 63 S HA 0.282 4.746 4.470 -0.009 0.000 0.255 63 S C -0.097 174.717 174.600 0.357 0.000 1.051 63 S CA -0.233 57.934 58.200 -0.055 0.000 1.124 63 S CB 0.624 63.938 63.200 0.191 0.000 1.104 63 S HN 0.425 nan 8.310 nan 0.000 0.623 64 V N 2.887 123.081 119.914 0.466 0.000 2.409 64 V HA 0.555 4.670 4.120 -0.009 0.000 0.290 64 V C -0.972 175.374 176.094 0.419 0.000 1.017 64 V CA -0.675 61.876 62.300 0.419 0.000 0.841 64 V CB 1.442 33.439 31.823 0.290 0.000 1.003 64 V HN 0.479 nan 8.190 nan 0.000 0.426 65 L N 6.950 128.321 121.223 0.246 0.000 2.264 65 L HA 0.600 4.935 4.340 -0.009 0.000 0.289 65 L C -0.275 176.549 176.870 -0.077 0.000 1.044 65 L CA 0.192 55.002 54.840 -0.050 0.000 0.807 65 L CB 1.571 43.309 42.059 -0.535 0.000 1.192 65 L HN 0.449 nan 8.230 nan 0.000 0.425 66 V N 6.198 126.102 119.914 -0.018 0.000 2.311 66 V HA 0.756 4.871 4.120 -0.009 0.000 0.275 66 V C 0.489 176.639 176.094 0.094 0.000 1.022 66 V CA -0.198 62.083 62.300 -0.031 0.000 0.830 66 V CB 0.399 32.213 31.823 -0.015 0.000 1.012 66 V HN 0.954 nan 8.190 nan 0.000 0.452 67 A N 3.954 126.737 122.820 -0.062 0.000 2.288 67 A HA 0.947 5.261 4.320 -0.009 0.000 0.328 67 A C 0.614 178.297 177.584 0.164 0.000 1.123 67 A CA -0.063 52.012 52.037 0.063 0.000 0.861 67 A CB 1.158 20.027 19.000 -0.219 0.000 1.272 67 A HN 0.877 nan 8.150 nan 0.000 0.490 68 G N -0.389 108.620 108.800 0.348 0.000 2.621 68 G HA2 0.519 4.474 3.960 -0.009 0.000 0.271 68 G HA3 0.519 4.474 3.960 -0.009 0.000 0.271 68 G C -2.529 172.417 174.900 0.077 0.000 1.236 68 G CA -1.239 44.044 45.100 0.305 0.000 0.958 68 G HN 0.559 nan 8.290 nan 0.000 0.512 69 P HA 0.110 nan 4.420 nan 0.000 0.269 69 P C -0.635 176.662 177.300 -0.005 0.000 1.215 69 P CA 0.180 63.258 63.100 -0.036 0.000 0.780 69 P CB 0.554 32.241 31.700 -0.022 0.000 0.898 70 D N -1.017 119.357 120.400 -0.044 0.000 2.775 70 D HA -0.198 4.436 4.640 -0.009 0.000 0.235 70 D C -0.431 175.872 176.300 0.005 0.000 1.120 70 D CA 0.633 54.627 54.000 -0.011 0.000 0.708 70 D CB -1.628 39.171 40.800 -0.001 0.000 1.084 70 D HN 0.352 nan 8.370 nan 0.000 0.434 71 F N 1.102 120.958 119.950 -0.157 0.000 2.504 71 F HA 0.383 4.905 4.527 -0.009 0.000 0.369 71 F C 1.568 177.282 175.800 -0.144 0.000 1.082 71 F CA 1.381 59.297 58.000 -0.141 0.000 1.216 71 F CB 0.739 39.631 39.000 -0.180 0.000 1.108 71 F HN 0.239 nan 8.300 nan 0.000 0.554 72 G N 3.416 111.694 108.800 -0.870 0.000 2.198 72 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.257 72 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.257 72 G C 0.358 175.147 174.900 -0.185 0.000 1.042 72 G CA 0.295 45.003 45.100 -0.654 0.000 0.791 72 G HN 0.961 nan 8.290 nan 0.000 0.502 73 T N -0.116 114.355 114.554 -0.138 0.000 2.932 73 T HA 0.602 4.947 4.350 -0.009 0.000 0.312 73 T C 1.479 176.154 174.700 -0.042 0.000 1.071 73 T CA 2.035 64.109 62.100 -0.042 0.000 1.128 73 T CB 0.429 69.276 68.868 -0.034 0.000 0.984 73 T HN 2.327 nan 8.240 nan 0.000 0.549 74 G N 3.469 112.265 108.800 -0.008 0.000 2.568 74 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.222 74 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.222 74 G C -0.110 174.784 174.900 -0.010 0.000 1.321 74 G CA -0.225 44.866 45.100 -0.014 0.000 0.893 74 G HN 1.021 nan 8.290 nan 0.000 0.569 75 S N 0.190 115.877 115.700 -0.022 0.000 2.580 75 S HA 0.690 5.155 4.470 -0.009 0.000 0.274 75 S C 0.546 175.126 174.600 -0.033 0.000 1.329 75 S CA 0.568 58.755 58.200 -0.022 0.000 1.036 75 S CB 1.203 64.387 63.200 -0.027 0.000 0.919 75 S HN 1.889 nan 8.310 nan 0.000 0.515 76 S N 2.095 117.780 115.700 -0.025 0.000 2.607 76 S HA 0.669 5.134 4.470 -0.009 0.000 0.273 76 S C -1.387 173.182 174.600 -0.053 0.000 1.148 76 S CA -1.259 56.920 58.200 -0.035 0.000 0.833 76 S CB 1.154 64.362 63.200 0.013 0.000 1.130 76 S HN 0.445 nan 8.310 nan 0.000 0.470 77 R N 0.954 121.409 120.500 -0.075 0.000 2.486 77 R HA 0.425 4.760 4.340 -0.009 0.000 0.286 77 R C 0.685 176.841 176.300 -0.239 0.000 0.999 77 R CA -0.590 55.448 56.100 -0.104 0.000 0.993 77 R CB 0.754 31.030 30.300 -0.041 0.000 1.084 77 R HN 0.890 nan 8.270 nan 0.000 0.487 78 E N 1.122 121.057 120.200 -0.442 0.000 2.171 78 E HA -0.183 4.162 4.350 -0.009 0.000 0.197 78 E C 1.325 177.172 176.600 -1.254 0.000 0.997 78 E CA 1.480 57.370 56.400 -0.849 0.000 0.810 78 E CB -0.214 28.838 29.700 -1.079 0.000 0.738 78 E HN 0.547 nan 8.360 nan 0.000 0.467 79 H N 0.102 118.562 119.070 -1.017 0.000 2.489 79 H HA 0.044 4.595 4.556 -0.008 0.000 0.293 79 H C 1.993 177.050 175.328 -0.451 0.000 1.066 79 H CA 1.087 56.600 56.048 -0.890 0.000 1.305 79 H CB -0.100 29.260 29.762 -0.670 0.000 1.386 79 H HN 0.294 nan 8.280 nan 0.000 0.551 80 A N 0.923 123.620 122.820 -0.205 0.000 1.902 80 A HA -0.102 4.213 4.320 -0.009 0.000 0.217 80 A C 2.791 180.411 177.584 0.060 0.000 1.181 80 A CA 1.446 53.447 52.037 -0.060 0.000 0.623 80 A CB -0.751 18.255 19.000 0.010 0.000 0.818 80 A HN 0.203 nan 8.150 nan 0.000 0.443 81 V N -1.731 118.184 119.914 0.001 0.000 2.358 81 V HA -0.226 3.888 4.120 -0.009 0.000 0.246 81 V C 2.386 178.589 176.094 0.181 0.000 1.047 81 V CA 1.503 63.840 62.300 0.062 0.000 1.035 81 V CB -1.013 30.731 31.823 -0.131 0.000 0.658 81 V HN 0.769 nan 8.190 nan 0.000 0.452 82 W N 0.483 121.733 121.300 -0.084 0.000 2.363 82 W HA -0.098 4.554 4.660 -0.013 0.000 0.296 82 W C 2.712 179.265 176.519 0.056 0.000 1.212 82 W CA 1.188 58.499 57.345 -0.057 0.000 1.260 82 W CB -1.527 27.807 29.460 -0.210 0.000 1.131 82 W HN 0.291 nan 8.180 nan 0.000 0.530 83 A N 0.114 123.084 122.820 0.250 0.000 1.902 83 A HA -0.139 4.176 4.320 -0.009 0.000 0.217 83 A C 2.179 179.909 177.584 0.243 0.000 1.181 83 A CA 1.584 53.760 52.037 0.231 0.000 0.623 83 A CB -1.022 18.013 19.000 0.059 0.000 0.818 83 A HN 0.223 nan 8.150 nan 0.000 0.443 84 L N -1.076 120.274 121.223 0.211 0.000 1.989 84 L HA -0.232 4.103 4.340 -0.009 0.000 0.211 84 L C 2.914 180.030 176.870 0.411 0.000 1.071 84 L CA 1.397 56.424 54.840 0.312 0.000 0.749 84 L CB -0.441 41.771 42.059 0.254 0.000 0.890 84 L HN 0.341 nan 8.230 nan 0.000 0.431 85 M N -0.771 119.008 119.600 0.298 0.000 2.117 85 M HA -0.193 4.281 4.480 -0.009 0.000 0.262 85 M C 1.894 178.320 176.300 0.210 0.000 1.065 85 M CA 1.624 57.063 55.300 0.232 0.000 1.114 85 M CB -1.099 31.604 32.600 0.172 0.000 1.361 85 M HN 0.208 nan 8.290 nan 0.000 0.408 86 D N -0.927 119.616 120.400 0.237 0.000 2.178 86 D HA -0.165 4.470 4.640 -0.009 0.000 0.202 86 D C 1.812 178.217 176.300 0.175 0.000 0.974 86 D CA 0.961 55.075 54.000 0.189 0.000 0.841 86 D CB -0.419 40.523 40.800 0.237 0.000 0.953 86 D HN 0.394 nan 8.370 nan 0.000 0.478 87 Y N 0.233 120.626 120.300 0.155 0.000 2.352 87 Y HA 0.005 4.549 4.550 -0.010 0.000 0.292 87 Y C 1.638 177.544 175.900 0.009 0.000 1.136 87 Y CA 1.692 59.866 58.100 0.124 0.000 1.227 87 Y CB 0.335 38.946 38.460 0.252 0.000 0.991 87 Y HN 0.093 nan 8.280 nan 0.000 0.545 88 G N -2.112 106.746 108.800 0.097 0.000 2.227 88 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.168 88 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.168 88 G C -0.074 174.793 174.900 -0.055 0.000 1.006 88 G CA -0.352 44.724 45.100 -0.040 0.000 0.684 88 G HN 0.112 nan 8.290 nan 0.000 0.489 89 F N 1.446 121.522 119.950 0.210 0.000 2.484 89 F HA 0.561 5.082 4.527 -0.010 0.000 0.360 89 F C 1.716 177.532 175.800 0.027 0.000 1.101 89 F CA -0.110 57.971 58.000 0.136 0.000 1.251 89 F CB 0.924 40.023 39.000 0.165 0.000 1.132 89 F HN -0.129 nan 8.300 nan 0.000 0.570 90 R N 1.491 122.021 120.500 0.051 0.000 2.419 90 R HA 0.294 4.629 4.340 -0.009 0.000 0.235 90 R C -0.920 175.412 176.300 0.054 0.000 0.899 90 R CA 0.280 56.343 56.100 -0.062 0.000 1.048 90 R CB 0.562 30.558 30.300 -0.507 0.000 1.182 90 R HN 0.356 nan 8.270 nan 0.000 0.544 91 V N 1.246 121.220 119.914 0.099 0.000 2.760 91 V HA 0.428 4.543 4.120 -0.009 0.000 0.309 91 V C -0.507 175.633 176.094 0.077 0.000 1.077 91 V CA -0.950 61.387 62.300 0.062 0.000 0.910 91 V CB 2.885 34.770 31.823 0.104 0.000 1.008 91 V HN -0.282 nan 8.190 nan 0.000 0.424 92 V N 5.441 125.360 119.914 0.009 0.000 2.540 92 V HA 0.579 4.693 4.120 -0.009 0.000 0.302 92 V C -0.417 175.731 176.094 0.090 0.000 1.035 92 V CA -0.474 61.820 62.300 -0.009 0.000 0.873 92 V CB 1.976 33.788 31.823 -0.018 0.000 0.992 92 V HN 0.710 nan 8.190 nan 0.000 0.428 93 I N 3.404 123.970 120.570 -0.006 0.000 2.404 93 I HA 0.689 4.854 4.170 -0.009 0.000 0.293 93 I C 0.016 176.022 176.117 -0.185 0.000 0.992 93 I CA 0.100 61.384 61.300 -0.027 0.000 1.149 93 I CB 1.940 39.881 38.000 -0.098 0.000 1.315 93 I HN 0.691 nan 8.210 nan 0.000 0.446 94 S N 2.198 117.708 115.700 -0.317 0.000 2.565 94 S HA 0.281 4.745 4.470 -0.009 0.000 0.269 94 S C 0.522 174.857 174.600 -0.442 0.000 1.153 94 S CA -0.257 57.613 58.200 -0.551 0.000 0.835 94 S CB 1.640 64.252 63.200 -0.980 0.000 1.122 94 S HN 0.684 nan 8.310 nan 0.000 0.462 95 S N 1.876 117.380 115.700 -0.327 0.000 2.527 95 S HA 0.310 4.775 4.470 -0.009 0.000 0.222 95 S C 0.588 175.085 174.600 -0.170 0.000 0.985 95 S CA 0.039 58.121 58.200 -0.198 0.000 0.921 95 S CB -0.159 62.951 63.200 -0.149 0.000 0.772 95 S HN 0.657 nan 8.310 nan 0.000 0.529 96 R N -0.559 119.783 120.500 -0.263 0.000 2.536 96 R HA 0.556 4.890 4.340 -0.009 0.000 0.269 96 R C -2.129 174.027 176.300 -0.241 0.000 1.113 96 R CA -0.518 55.492 56.100 -0.151 0.000 0.948 96 R CB 0.916 31.190 30.300 -0.043 0.000 1.237 96 R HN 0.178 nan 8.270 nan 0.000 0.441 97 F N 0.982 121.004 119.950 0.119 0.000 2.470 97 F HA 0.558 5.080 4.527 -0.009 0.000 0.329 97 F C 1.314 177.192 175.800 0.130 0.000 1.072 97 F CA -0.437 57.668 58.000 0.175 0.000 0.989 97 F CB 1.837 40.999 39.000 0.271 0.000 1.193 97 F HN 0.628 nan 8.300 nan 0.000 0.481 98 G N 1.089 110.079 108.800 0.318 0.000 2.380 98 G HA2 0.027 3.982 3.960 -0.009 0.000 0.242 98 G HA3 0.027 3.982 3.960 -0.009 0.000 0.242 98 G C 0.470 175.518 174.900 0.246 0.000 1.298 98 G CA -0.379 44.847 45.100 0.210 0.000 0.878 98 G HN 0.773 nan 8.290 nan 0.000 0.542 99 D N 1.900 122.388 120.400 0.147 0.000 2.144 99 D HA -0.128 4.507 4.640 -0.009 0.000 0.200 99 D C 2.395 178.734 176.300 0.065 0.000 0.978 99 D CA 0.775 54.838 54.000 0.105 0.000 0.833 99 D CB 0.342 41.181 40.800 0.064 0.000 0.961 99 D HN 0.485 nan 8.370 nan 0.000 0.470 100 I N 0.633 121.241 120.570 0.064 0.000 2.202 100 I HA -0.245 3.920 4.170 -0.009 0.000 0.242 100 I C 2.355 178.477 176.117 0.008 0.000 1.091 100 I CA 0.685 61.997 61.300 0.020 0.000 1.368 100 I CB -0.240 37.768 38.000 0.015 0.000 1.058 100 I HN -0.108 nan 8.210 nan 0.000 0.410 101 F N 1.800 121.726 119.950 -0.040 0.000 2.091 101 F HA -0.280 4.241 4.527 -0.010 0.000 0.299 101 F C 2.731 178.483 175.800 -0.080 0.000 1.103 101 F CA 1.815 59.786 58.000 -0.049 0.000 1.228 101 F CB -0.339 38.663 39.000 0.005 0.000 0.984 101 F HN -0.163 nan 8.300 nan 0.000 0.477 102 R N 0.051 120.499 120.500 -0.088 0.000 2.091 102 R HA -0.123 4.212 4.340 -0.009 0.000 0.238 102 R C 2.502 178.624 176.300 -0.295 0.000 1.136 102 R CA 1.494 57.432 56.100 -0.269 0.000 0.959 102 R CB -1.089 29.174 30.300 -0.061 0.000 0.856 102 R HN 0.505 nan 8.270 nan 0.000 0.437 103 G N 0.429 109.123 108.800 -0.177 0.000 2.402 103 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.216 103 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.216 103 G C 1.172 175.951 174.900 -0.202 0.000 1.162 103 G CA 0.560 45.571 45.100 -0.149 0.000 0.777 103 G HN 0.298 nan 8.290 nan 0.000 0.539 104 N N 1.282 119.826 118.700 -0.260 0.000 2.120 104 N HA -0.076 4.659 4.740 -0.009 0.000 0.188 104 N C 2.508 177.823 175.510 -0.325 0.000 1.024 104 N CA 1.263 54.151 53.050 -0.270 0.000 0.852 104 N CB -0.532 37.775 38.487 -0.300 0.000 1.003 104 N HN 0.303 nan 8.380 nan 0.000 0.424 105 A N 0.565 123.070 122.820 -0.525 0.000 1.865 105 A HA -0.063 4.252 4.320 -0.009 0.000 0.217 105 A C 2.386 179.790 177.584 -0.300 0.000 1.191 105 A CA 2.086 53.825 52.037 -0.496 0.000 0.623 105 A CB -1.326 17.240 19.000 -0.722 0.000 0.826 105 A HN 0.361 nan 8.150 nan 0.000 0.444 106 G N -0.683 107.951 108.800 -0.277 0.000 2.432 106 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.219 106 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.219 106 G C 1.595 176.403 174.900 -0.153 0.000 1.135 106 G CA 1.075 46.057 45.100 -0.197 0.000 0.767 106 G HN 0.599 nan 8.290 nan 0.000 0.550 107 K N 0.217 120.534 120.400 -0.138 0.000 2.365 107 K HA 0.227 4.541 4.320 -0.009 0.000 0.199 107 K C 2.126 178.680 176.600 -0.077 0.000 1.045 107 K CA 0.696 56.921 56.287 -0.103 0.000 0.962 107 K CB 0.155 32.607 32.500 -0.080 0.000 0.759 107 K HN 0.285 nan 8.250 nan 0.000 0.469 108 A N -0.194 122.585 122.820 -0.069 0.000 2.431 108 A HA 0.370 4.685 4.320 -0.009 0.000 0.239 108 A C 1.100 178.672 177.584 -0.020 0.000 1.230 108 A CA 0.395 52.428 52.037 -0.007 0.000 0.928 108 A CB 0.332 19.384 19.000 0.087 0.000 1.006 108 A HN 0.284 nan 8.150 nan 0.000 0.520 109 G N -1.185 107.581 108.800 -0.056 0.000 2.159 109 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.227 109 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.227 109 G C -0.120 174.773 174.900 -0.011 0.000 0.986 109 G CA 0.191 45.278 45.100 -0.022 0.000 0.651 109 G HN 0.960 nan 8.290 nan 0.000 0.523 110 L N 1.250 122.421 121.223 -0.086 0.000 2.272 110 L HA 0.828 5.162 4.340 -0.009 0.000 0.289 110 L C 0.207 176.919 176.870 -0.263 0.000 1.032 110 L CA -1.342 53.433 54.840 -0.108 0.000 0.810 110 L CB 1.258 43.269 42.059 -0.080 0.000 1.205 110 L HN 0.224 nan 8.230 nan 0.000 0.422 111 L N 6.010 127.010 121.223 -0.372 0.000 2.369 111 L HA 0.563 4.898 4.340 -0.009 0.000 0.279 111 L C 0.030 176.679 176.870 -0.368 0.000 1.108 111 L CA 0.129 54.652 54.840 -0.528 0.000 0.852 111 L CB 0.561 42.080 42.059 -0.901 0.000 1.169 111 L HN 0.781 nan 8.230 nan 0.000 0.452 112 A N 5.649 128.220 122.820 -0.415 0.000 2.444 112 A HA 0.754 5.069 4.320 -0.009 0.000 0.332 112 A C 0.116 177.498 177.584 -0.337 0.000 1.430 112 A CA -0.098 51.599 52.037 -0.565 0.000 0.975 112 A CB -0.147 18.229 19.000 -1.040 0.000 1.147 112 A HN 0.983 nan 8.150 nan 0.000 0.524 113 A N 2.577 125.320 122.820 -0.128 0.000 2.252 113 A HA 0.520 4.834 4.320 -0.009 0.000 0.309 113 A C 0.153 177.888 177.584 0.251 0.000 1.285 113 A CA -0.434 51.508 52.037 -0.158 0.000 0.900 113 A CB 0.129 18.684 19.000 -0.741 0.000 1.157 113 A HN 0.797 nan 8.150 nan 0.000 0.536 114 E N 2.807 123.224 120.200 0.361 0.000 2.152 114 E HA 0.453 4.798 4.350 -0.009 0.000 0.285 114 E C -1.203 175.505 176.600 0.181 0.000 1.043 114 E CA -0.160 56.414 56.400 0.291 0.000 0.839 114 E CB 0.717 30.590 29.700 0.288 0.000 1.069 114 E HN 0.391 nan 8.360 nan 0.000 0.399 115 V N 3.324 123.275 119.914 0.062 0.000 2.680 115 V HA 0.468 4.583 4.120 -0.009 0.000 0.309 115 V C 0.069 176.141 176.094 -0.037 0.000 1.052 115 V CA -0.879 61.438 62.300 0.029 0.000 0.908 115 V CB 1.658 33.472 31.823 -0.016 0.000 1.001 115 V HN 0.900 nan 8.190 nan 0.000 0.431 116 A N 2.411 125.218 122.820 -0.022 0.000 2.531 116 A HA 0.169 4.484 4.320 -0.009 0.000 0.236 116 A C 1.171 178.699 177.584 -0.094 0.000 1.062 116 A CA 0.306 52.317 52.037 -0.043 0.000 0.760 116 A CB 0.157 19.142 19.000 -0.025 0.000 0.995 116 A HN 0.958 nan 8.150 nan 0.000 0.501 117 Q N 0.911 120.652 119.800 -0.098 0.000 2.124 117 Q HA -0.161 4.174 4.340 -0.009 0.000 0.202 117 Q C 1.017 176.936 176.000 -0.135 0.000 0.977 117 Q CA 2.474 58.191 55.803 -0.142 0.000 0.850 117 Q CB -0.139 28.539 28.738 -0.099 0.000 0.901 117 Q HN 0.836 nan 8.270 nan 0.000 0.429 118 D N 0.252 120.604 120.400 -0.079 0.000 2.149 118 D HA -0.151 4.484 4.640 -0.009 0.000 0.198 118 D C 1.086 177.338 176.300 -0.080 0.000 0.990 118 D CA 1.345 55.309 54.000 -0.060 0.000 0.839 118 D CB -0.152 40.629 40.800 -0.031 0.000 0.948 118 D HN 0.371 nan 8.370 nan 0.000 0.460 119 D N -0.305 120.040 120.400 -0.092 0.000 2.194 119 D HA -0.052 4.583 4.640 -0.009 0.000 0.204 119 D C 2.289 178.483 176.300 -0.177 0.000 0.964 119 D CA 0.171 54.115 54.000 -0.093 0.000 0.846 119 D CB -0.033 40.733 40.800 -0.057 0.000 0.962 119 D HN 0.051 nan 8.370 nan 0.000 0.490 120 V N 1.820 121.561 119.914 -0.288 0.000 2.332 120 V HA -0.209 3.906 4.120 -0.009 0.000 0.248 120 V C 2.358 178.060 176.094 -0.653 0.000 1.055 120 V CA 1.502 63.464 62.300 -0.563 0.000 1.038 120 V CB -0.323 31.061 31.823 -0.732 0.000 0.651 120 V HN 0.173 nan 8.190 nan 0.000 0.450 121 E N -0.333 119.646 120.200 -0.368 0.000 2.077 121 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 121 E C 2.165 178.776 176.600 0.018 0.000 0.989 121 E CA 1.027 57.383 56.400 -0.074 0.000 0.800 121 E CB -0.344 29.363 29.700 0.012 0.000 0.746 121 E HN 0.386 nan 8.360 nan 0.000 0.452 122 L N 0.863 122.064 121.223 -0.036 0.000 2.017 122 L HA -0.138 4.197 4.340 -0.009 0.000 0.208 122 L C 2.434 179.313 176.870 0.015 0.000 1.073 122 L CA 1.298 56.141 54.840 0.004 0.000 0.745 122 L CB -0.735 41.319 42.059 -0.008 0.000 0.894 122 L HN 0.086 nan 8.230 nan 0.000 0.432 123 L N -2.458 118.736 121.223 -0.048 0.000 2.042 123 L HA -0.279 4.056 4.340 -0.009 0.000 0.210 123 L C 2.482 179.404 176.870 0.088 0.000 1.076 123 L CA 1.241 56.069 54.840 -0.020 0.000 0.749 123 L CB -0.732 41.260 42.059 -0.112 0.000 0.893 123 L HN 0.399 nan 8.230 nan 0.000 0.432 124 W N 0.893 122.176 121.300 -0.028 0.000 2.333 124 W HA -0.186 4.469 4.660 -0.009 0.000 0.316 124 W C 2.634 179.137 176.519 -0.025 0.000 1.215 124 W CA 0.993 58.309 57.345 -0.048 0.000 1.278 124 W CB -0.807 28.612 29.460 -0.067 0.000 1.154 124 W HN 0.132 nan 8.180 nan 0.000 0.486 125 K N -0.073 120.469 120.400 0.236 0.000 2.063 125 K HA -0.182 4.133 4.320 -0.009 0.000 0.208 125 K C 2.063 178.728 176.600 0.108 0.000 1.048 125 K CA 1.520 57.888 56.287 0.134 0.000 0.928 125 K CB -0.781 31.780 32.500 0.101 0.000 0.713 125 K HN 0.188 nan 8.250 nan 0.000 0.442 126 L N 1.096 122.381 121.223 0.104 0.000 2.017 126 L HA -0.173 4.162 4.340 -0.009 0.000 0.208 126 L C 2.469 179.407 176.870 0.113 0.000 1.073 126 L CA 1.134 56.028 54.840 0.089 0.000 0.745 126 L CB -0.573 41.530 42.059 0.075 0.000 0.894 126 L HN 0.268 nan 8.230 nan 0.000 0.432 127 I N -2.987 117.670 120.570 0.145 0.000 2.617 127 I HA -0.136 4.029 4.170 -0.009 0.000 0.256 127 I C 1.930 178.193 176.117 0.244 0.000 1.167 127 I CA 1.178 62.598 61.300 0.201 0.000 1.469 127 I CB -0.488 37.648 38.000 0.227 0.000 1.098 127 I HN 0.274 nan 8.210 nan 0.000 0.436 128 E N 1.749 122.049 120.200 0.167 0.000 2.106 128 E HA -0.230 4.115 4.350 -0.009 0.000 0.192 128 E C 2.175 178.852 176.600 0.128 0.000 0.984 128 E CA 1.635 58.121 56.400 0.143 0.000 0.806 128 E CB -0.088 29.640 29.700 0.046 0.000 0.750 128 E HN 0.758 nan 8.360 nan 0.000 0.458 129 Q N -0.379 119.479 119.800 0.097 0.000 2.408 129 Q HA 0.140 4.475 4.340 -0.009 0.000 0.205 129 Q C 0.288 176.325 176.000 0.061 0.000 0.919 129 Q CA 0.453 56.295 55.803 0.065 0.000 0.932 129 Q CB 0.680 29.447 28.738 0.048 0.000 1.058 129 Q HN -0.119 nan 8.270 nan 0.000 0.517 130 S N 2.571 118.318 115.700 0.079 0.000 2.060 130 S HA 0.371 4.836 4.470 -0.009 0.000 0.156 130 S C -2.603 172.030 174.600 0.056 0.000 1.690 130 S CA -1.030 57.202 58.200 0.053 0.000 1.238 130 S CB 1.218 64.446 63.200 0.046 0.000 1.150 130 S HN 0.167 nan 8.310 nan 0.000 0.437 131 P HA 0.260 nan 4.420 nan 0.000 0.264 131 P C 1.078 178.262 177.300 -0.195 0.000 1.193 131 P CA 1.103 64.114 63.100 -0.148 0.000 0.763 131 P CB 0.428 31.868 31.700 -0.433 0.000 0.810 132 G N 1.982 110.701 108.800 -0.134 0.000 2.213 132 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.226 132 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.226 132 G C -0.080 174.837 174.900 0.028 0.000 0.992 132 G CA -0.334 44.730 45.100 -0.059 0.000 0.632 132 G HN 0.601 nan 8.290 nan 0.000 0.511 133 L N 2.174 123.435 121.223 0.063 0.000 2.578 133 L HA 0.453 4.788 4.340 -0.009 0.000 0.279 133 L C 0.812 177.737 176.870 0.091 0.000 1.227 133 L CA 0.491 55.375 54.840 0.073 0.000 0.900 133 L CB 0.562 42.674 42.059 0.088 0.000 1.144 133 L HN 0.429 nan 8.230 nan 0.000 0.496 134 E N 5.081 125.320 120.200 0.064 0.000 2.343 134 E HA 0.381 4.725 4.350 -0.009 0.000 0.269 134 E C -1.010 175.634 176.600 0.074 0.000 1.047 134 E CA -0.563 55.875 56.400 0.064 0.000 0.874 134 E CB 0.761 30.478 29.700 0.028 0.000 1.033 134 E HN 0.647 nan 8.360 nan 0.000 0.409 135 I N 2.923 123.547 120.570 0.091 0.000 2.474 135 I HA 0.236 4.400 4.170 -0.009 0.000 0.294 135 I C -0.355 175.820 176.117 0.097 0.000 1.005 135 I CA -0.743 60.615 61.300 0.097 0.000 1.113 135 I CB 2.176 40.245 38.000 0.114 0.000 1.289 135 I HN 0.451 nan 8.210 nan 0.000 0.436 136 T N 4.816 119.427 114.554 0.094 0.000 2.797 136 T HA 0.641 4.985 4.350 -0.009 0.000 0.279 136 T C -0.296 174.501 174.700 0.163 0.000 0.991 136 T CA -0.537 61.626 62.100 0.106 0.000 0.979 136 T CB 1.580 70.493 68.868 0.075 0.000 0.943 136 T HN 0.666 nan 8.240 nan 0.000 0.444 137 A N 3.634 126.589 122.820 0.226 0.000 2.291 137 A HA 0.602 4.917 4.320 -0.009 0.000 0.311 137 A C -0.111 177.712 177.584 0.399 0.000 1.224 137 A CA -0.789 51.423 52.037 0.292 0.000 0.821 137 A CB 0.424 19.547 19.000 0.206 0.000 1.172 137 A HN 0.679 nan 8.150 nan 0.000 0.494 138 N N 3.250 122.201 118.700 0.418 0.000 2.485 138 N HA 0.157 4.892 4.740 -0.009 0.000 0.243 138 N C 0.340 176.111 175.510 0.435 0.000 0.987 138 N CA -0.464 52.800 53.050 0.357 0.000 0.940 138 N CB 1.333 39.951 38.487 0.219 0.000 1.122 138 N HN 0.550 nan 8.380 nan 0.000 0.509 139 L N 4.375 125.891 121.223 0.489 0.000 2.179 139 L HA 0.014 4.349 4.340 -0.009 0.000 0.208 139 L C 2.260 179.257 176.870 0.212 0.000 1.096 139 L CA 1.616 56.709 54.840 0.423 0.000 0.779 139 L CB -0.510 41.800 42.059 0.419 0.000 0.922 139 L HN 0.676 nan 8.230 nan 0.000 0.443 140 Q N -0.636 119.286 119.800 0.203 0.000 2.096 140 Q HA -0.216 4.119 4.340 -0.009 0.000 0.204 140 Q C 0.818 176.850 176.000 0.053 0.000 0.982 140 Q CA 2.016 57.895 55.803 0.127 0.000 0.850 140 Q CB 0.054 28.869 28.738 0.130 0.000 0.901 140 Q HN 0.563 nan 8.270 nan 0.000 0.422 141 D N -0.377 120.049 120.400 0.043 0.000 2.360 141 D HA 0.082 4.717 4.640 -0.009 0.000 0.210 141 D C -0.185 176.041 176.300 -0.124 0.000 1.047 141 D CA 0.015 54.007 54.000 -0.013 0.000 0.854 141 D CB 0.204 41.016 40.800 0.021 0.000 0.936 141 D HN 0.183 nan 8.370 nan 0.000 0.514 142 R N 0.600 120.952 120.500 -0.246 0.000 3.264 142 R HA -0.174 4.161 4.340 -0.009 0.000 0.251 142 R C -0.215 175.708 176.300 -0.630 0.000 0.971 142 R CA 0.404 55.984 56.100 -0.866 0.000 0.658 142 R CB -2.265 27.569 30.300 -0.777 0.000 1.095 142 R HN 0.399 nan 8.270 nan 0.000 0.443 143 I N -3.070 117.457 120.570 -0.071 0.000 2.828 143 I HA 0.627 4.791 4.170 -0.009 0.000 0.302 143 I C -0.133 176.214 176.117 0.384 0.000 1.101 143 I CA -1.452 59.942 61.300 0.157 0.000 1.031 143 I CB 2.014 40.062 38.000 0.080 0.000 1.231 143 I HN -0.228 nan 8.210 nan 0.000 0.427 144 I N 3.027 123.785 120.570 0.313 0.000 2.404 144 I HA 0.457 4.622 4.170 -0.009 0.000 0.293 144 I C -0.124 176.074 176.117 0.135 0.000 0.992 144 I CA -0.243 61.187 61.300 0.217 0.000 1.149 144 I CB 1.589 39.688 38.000 0.165 0.000 1.315 144 I HN 0.702 nan 8.210 nan 0.000 0.446 145 T N 5.177 119.798 114.554 0.112 0.000 2.829 145 T HA 0.783 5.127 4.350 -0.009 0.000 0.280 145 T C -0.314 174.427 174.700 0.069 0.000 0.999 145 T CA -0.622 61.526 62.100 0.080 0.000 0.983 145 T CB 1.980 70.890 68.868 0.071 0.000 0.968 145 T HN 0.718 nan 8.240 nan 0.000 0.446 146 A N 2.181 125.035 122.820 0.057 0.000 2.446 146 A HA 0.847 5.162 4.320 -0.009 0.000 0.282 146 A C 0.470 178.081 177.584 0.045 0.000 1.102 146 A CA 0.004 52.074 52.037 0.054 0.000 0.737 146 A CB 0.317 19.350 19.000 0.055 0.000 1.212 146 A HN 1.796 nan 8.150 nan 0.000 0.434 147 A N 1.686 124.531 122.820 0.041 0.000 5.479 147 A HA -0.220 4.095 4.320 -0.009 0.000 0.301 147 A C 1.565 179.168 177.584 0.031 0.000 1.961 147 A CA 2.337 54.395 52.037 0.034 0.000 0.716 147 A CB -2.072 16.948 19.000 0.034 0.000 1.266 147 A HN 2.236 nan 8.150 nan 0.000 0.372 148 T N -1.903 112.668 114.554 0.028 0.000 3.122 148 T HA 0.489 4.834 4.350 -0.009 0.000 0.250 148 T C 0.269 174.985 174.700 0.026 0.000 1.067 148 T CA 0.634 62.749 62.100 0.025 0.000 0.966 148 T CB -0.367 68.513 68.868 0.021 0.000 1.002 148 T HN 1.262 nan 8.240 nan 0.000 0.542 149 V N 2.262 122.193 119.914 0.030 0.000 2.432 149 V HA 0.469 4.584 4.120 -0.009 0.000 0.275 149 V C -0.109 176.006 176.094 0.036 0.000 1.043 149 V CA -0.712 61.606 62.300 0.029 0.000 0.925 149 V CB 1.304 33.144 31.823 0.027 0.000 0.985 149 V HN 0.286 nan 8.190 nan 0.000 0.466 150 V N 6.679 126.614 119.914 0.035 0.000 2.540 150 V HA 0.677 4.792 4.120 -0.009 0.000 0.302 150 V C -0.504 175.616 176.094 0.043 0.000 1.035 150 V CA -0.586 61.740 62.300 0.044 0.000 0.873 150 V CB 1.561 33.408 31.823 0.039 0.000 0.992 150 V HN 0.809 nan 8.190 nan 0.000 0.428 151 L N 3.748 125.008 121.223 0.061 0.000 2.434 151 L HA 0.902 5.237 4.340 -0.009 0.000 0.260 151 L C -2.941 173.981 176.870 0.086 0.000 0.983 151 L CA -1.836 53.039 54.840 0.059 0.000 0.820 151 L CB 2.190 44.275 42.059 0.043 0.000 1.361 151 L HN 0.361 nan 8.230 nan 0.000 0.410 152 P HA 0.409 nan 4.420 nan 0.000 0.277 152 P C -1.318 176.062 177.300 0.132 0.000 1.240 152 P CA -0.081 63.041 63.100 0.036 0.000 0.798 152 P CB 1.016 32.713 31.700 -0.006 0.000 0.979 153 F N -0.803 119.164 119.950 0.029 0.000 2.611 153 F HA 0.742 5.265 4.527 -0.008 0.000 0.324 153 F C -0.673 175.150 175.800 0.037 0.000 1.061 153 F CA -1.400 56.621 58.000 0.034 0.000 0.954 153 F CB 1.683 40.710 39.000 0.044 0.000 1.301 153 F HN 0.051 nan 8.300 nan 0.000 0.482 154 K N 2.437 123.017 120.400 0.300 0.000 2.207 154 K HA 0.761 5.076 4.320 -0.009 0.000 0.255 154 K C -1.523 175.258 176.600 0.301 0.000 0.941 154 K CA -0.875 55.517 56.287 0.176 0.000 0.825 154 K CB 2.718 35.292 32.500 0.123 0.000 1.119 154 K HN 0.841 nan 8.250 nan 0.000 0.430 155 I N 1.556 122.237 120.570 0.184 0.000 2.841 155 I HA 0.154 4.319 4.170 -0.009 0.000 0.298 155 I C -1.233 174.946 176.117 0.102 0.000 1.304 155 I CA -0.798 60.603 61.300 0.167 0.000 1.019 155 I CB 1.932 40.070 38.000 0.230 0.000 1.282 155 I HN 0.764 nan 8.210 nan 0.000 0.432 156 D N 4.871 125.327 120.400 0.094 0.000 2.357 156 D HA 0.007 4.642 4.640 -0.009 0.000 0.242 156 D C -0.131 176.240 176.300 0.118 0.000 1.153 156 D CA -0.170 53.892 54.000 0.105 0.000 0.918 156 D CB 1.357 42.227 40.800 0.117 0.000 1.181 156 D HN 0.450 nan 8.370 nan 0.000 0.435 157 D N 0.432 120.901 120.400 0.114 0.000 2.178 157 D HA -0.126 4.509 4.640 -0.009 0.000 0.202 157 D C 1.727 178.083 176.300 0.093 0.000 0.974 157 D CA 1.147 55.183 54.000 0.059 0.000 0.841 157 D CB -0.250 40.530 40.800 -0.034 0.000 0.953 157 D HN 0.551 nan 8.370 nan 0.000 0.478 158 H N 0.218 119.357 119.070 0.115 0.000 2.321 158 H HA 0.006 4.557 4.556 -0.009 0.000 0.300 158 H C 2.332 177.826 175.328 0.276 0.000 1.087 158 H CA 1.576 57.763 56.048 0.231 0.000 1.319 158 H CB -0.147 29.711 29.762 0.160 0.000 1.379 158 H HN -0.046 nan 8.280 nan 0.000 0.501 159 S N 0.153 116.002 115.700 0.247 0.000 2.370 159 S HA -0.220 4.245 4.470 -0.009 0.000 0.226 159 S C 2.453 177.094 174.600 0.068 0.000 1.033 159 S CA 0.917 59.177 58.200 0.100 0.000 1.011 159 S CB -0.468 62.741 63.200 0.015 0.000 0.852 159 S HN 0.587 nan 8.310 nan 0.000 0.457 160 A N 0.798 123.682 122.820 0.107 0.000 1.883 160 A HA -0.175 4.139 4.320 -0.009 0.000 0.217 160 A C 1.831 179.489 177.584 0.123 0.000 1.186 160 A CA 1.698 53.789 52.037 0.089 0.000 0.624 160 A CB -1.173 17.885 19.000 0.097 0.000 0.822 160 A HN 0.737 nan 8.150 nan 0.000 0.444 161 W N 0.998 122.290 121.300 -0.012 0.000 2.333 161 W HA -0.223 4.432 4.660 -0.008 0.000 0.316 161 W C 2.282 178.799 176.519 -0.002 0.000 1.215 161 W CA 2.114 59.452 57.345 -0.011 0.000 1.278 161 W CB -0.417 29.022 29.460 -0.035 0.000 1.154 161 W HN 0.262 nan 8.180 nan 0.000 0.486 162 R N -0.017 120.304 120.500 -0.298 0.000 2.091 162 R HA -0.174 4.161 4.340 -0.009 0.000 0.238 162 R C 2.353 178.463 176.300 -0.317 0.000 1.136 162 R CA 2.014 57.785 56.100 -0.549 0.000 0.959 162 R CB -0.999 29.100 30.300 -0.335 0.000 0.856 162 R HN 0.334 nan 8.270 nan 0.000 0.437 163 L N 0.492 121.608 121.223 -0.178 0.000 2.027 163 L HA -0.171 4.164 4.340 -0.009 0.000 0.206 163 L C 2.417 179.213 176.870 -0.123 0.000 1.074 163 L CA 1.175 55.938 54.840 -0.128 0.000 0.745 163 L CB -0.404 41.568 42.059 -0.145 0.000 0.898 163 L HN 0.180 nan 8.230 nan 0.000 0.433 164 L N -0.610 120.546 121.223 -0.112 0.000 2.083 164 L HA -0.175 4.160 4.340 -0.009 0.000 0.209 164 L C 2.377 179.184 176.870 -0.105 0.000 1.083 164 L CA 0.957 55.703 54.840 -0.157 0.000 0.752 164 L CB -0.384 41.698 42.059 0.040 0.000 0.899 164 L HN 0.278 nan 8.230 nan 0.000 0.433 165 E N -0.006 120.117 120.200 -0.128 0.000 2.478 165 E HA 0.040 4.385 4.350 -0.009 0.000 0.194 165 E C 1.351 177.882 176.600 -0.116 0.000 1.045 165 E CA 0.737 57.074 56.400 -0.106 0.000 0.868 165 E CB 0.226 29.797 29.700 -0.216 0.000 0.885 165 E HN 0.450 nan 8.360 nan 0.000 0.505 166 G N 2.006 110.723 108.800 -0.139 0.000 2.246 166 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.273 166 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.273 166 G C 0.207 175.032 174.900 -0.126 0.000 1.055 166 G CA 0.190 45.231 45.100 -0.099 0.000 0.851 166 G HN 0.186 nan 8.290 nan 0.000 0.500 167 L N 0.207 121.305 121.223 -0.208 0.000 2.439 167 L HA 0.310 4.645 4.340 -0.009 0.000 0.269 167 L C 0.852 177.634 176.870 -0.146 0.000 1.179 167 L CA -0.698 54.012 54.840 -0.216 0.000 0.828 167 L CB 0.337 42.167 42.059 -0.382 0.000 1.106 167 L HN 0.178 nan 8.230 nan 0.000 0.467 168 D N 0.000 120.337 120.400 -0.105 0.000 6.856 168 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 168 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 168 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683