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 3gis_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 6.024 125.977 119.914 0.065 0.000 2.481 17 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 17 V C 0.824 176.958 176.094 0.067 0.000 1.042 17 V CA -0.244 62.093 62.300 0.062 0.000 0.928 17 V CB 1.333 33.193 31.823 0.063 0.000 0.986 17 V HN 0.835 nan 8.190 nan 0.000 0.462 18 E N 1.798 122.031 120.200 0.055 0.000 2.476 18 E HA -0.180 4.170 4.350 -0.001 0.000 0.251 18 E C 0.460 177.096 176.600 0.060 0.000 1.130 18 E CA 0.998 57.431 56.400 0.055 0.000 0.736 18 E CB -1.142 28.597 29.700 0.065 0.000 1.298 18 E HN 0.990 nan 8.360 nan 0.000 0.400 19 G N -0.325 108.504 108.800 0.048 0.000 2.828 19 G HA2 0.739 4.698 3.960 -0.001 0.000 0.244 19 G HA3 0.739 4.698 3.960 -0.001 0.000 0.244 19 G C -0.158 174.758 174.900 0.028 0.000 1.365 19 G CA 0.324 45.449 45.100 0.041 0.000 1.041 19 G HN 0.355 nan 8.290 nan 0.000 0.560 20 S N -1.119 114.591 115.700 0.017 0.000 2.618 20 S HA 0.499 4.969 4.470 -0.001 0.000 0.277 20 S C -1.580 173.022 174.600 0.004 0.000 1.138 20 S CA -0.884 57.325 58.200 0.014 0.000 0.844 20 S CB 2.070 65.282 63.200 0.020 0.000 1.127 20 S HN 0.395 nan 8.310 nan 0.000 0.474 21 D N 1.534 121.943 120.400 0.015 0.000 2.443 21 D HA 0.476 5.116 4.640 -0.001 0.000 0.239 21 D C 0.583 176.904 176.300 0.035 0.000 1.136 21 D CA 0.399 54.414 54.000 0.026 0.000 0.879 21 D CB 0.962 41.797 40.800 0.057 0.000 1.195 21 D HN 0.839 nan 8.370 nan 0.000 0.443 22 A N 2.674 125.522 122.820 0.046 0.000 2.313 22 A HA 0.240 4.559 4.320 -0.001 0.000 0.261 22 A C 0.463 178.090 177.584 0.072 0.000 1.090 22 A CA -0.402 51.652 52.037 0.029 0.000 0.807 22 A CB 0.467 19.459 19.000 -0.014 0.000 1.055 22 A HN 0.531 nan 8.150 nan 0.000 0.492 23 E N 0.360 120.549 120.200 -0.019 0.000 2.283 23 E HA 0.298 4.647 4.350 -0.001 0.000 0.267 23 E C -0.454 176.065 176.600 -0.135 0.000 1.045 23 E CA -0.835 55.527 56.400 -0.063 0.000 0.884 23 E CB 0.794 30.456 29.700 -0.063 0.000 1.106 23 E HN 0.444 nan 8.360 nan 0.000 0.408 24 I N 1.902 122.355 120.570 -0.196 0.000 2.741 24 I HA -0.067 4.103 4.170 -0.001 0.000 0.288 24 I C 1.512 177.575 176.117 -0.090 0.000 1.192 24 I CA 1.115 62.296 61.300 -0.198 0.000 1.426 24 I CB -0.690 37.232 38.000 -0.129 0.000 1.367 24 I HN 0.937 nan 8.210 nan 0.000 0.563 25 G N 5.636 114.413 108.800 -0.039 0.000 2.168 25 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.257 25 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.257 25 G C 1.022 175.757 174.900 -0.275 0.000 0.997 25 G CA 0.702 45.730 45.100 -0.120 0.000 0.708 25 G HN 0.664 nan 8.290 nan 0.000 0.520 26 M N -0.153 119.290 119.600 -0.263 0.000 2.319 26 M HA 0.161 4.641 4.480 -0.001 0.000 0.265 26 M C 0.738 176.682 176.300 -0.593 0.000 1.068 26 M CA 1.801 56.896 55.300 -0.341 0.000 1.118 26 M CB 0.245 32.710 32.600 -0.226 0.000 1.395 26 M HN 0.155 nan 8.290 nan 0.000 0.435 27 S N 0.516 115.835 115.700 -0.634 0.000 2.204 27 S HA 0.292 4.761 4.470 -0.001 0.000 0.147 27 S C -2.179 171.815 174.600 -1.009 0.000 1.711 27 S CA -0.995 56.590 58.200 -1.025 0.000 1.274 27 S CB 0.980 63.840 63.200 -0.566 0.000 1.257 27 S HN 0.182 nan 8.310 nan 0.000 0.404 28 P HA -0.084 nan 4.420 nan 0.000 0.221 28 P C 0.839 177.954 177.300 -0.308 0.000 1.145 28 P CA 0.910 63.693 63.100 -0.528 0.000 0.795 28 P CB -0.128 31.329 31.700 -0.404 0.000 0.775 29 W N -1.410 119.896 121.300 0.010 0.000 3.139 29 W HA 0.326 4.985 4.660 -0.001 0.000 0.260 29 W C 0.471 177.034 176.519 0.074 0.000 1.312 29 W CA -0.467 56.899 57.345 0.035 0.000 1.606 29 W CB -1.570 27.896 29.460 0.009 0.000 1.118 29 W HN -0.165 nan 8.180 nan 0.000 0.675 30 Q N 2.243 122.054 119.800 0.019 0.000 2.289 30 Q HA 0.284 4.624 4.340 -0.001 0.000 0.273 30 Q C -0.806 175.354 176.000 0.267 0.000 1.029 30 Q CA 0.239 56.130 55.803 0.146 0.000 0.896 30 Q CB 0.866 29.587 28.738 -0.027 0.000 1.182 30 Q HN 0.121 nan 8.270 nan 0.000 0.385 31 V N 5.936 126.042 119.914 0.320 0.000 2.604 31 V HA 0.425 4.544 4.120 -0.001 0.000 0.305 31 V C -0.327 175.995 176.094 0.381 0.000 1.043 31 V CA -0.808 61.679 62.300 0.312 0.000 0.888 31 V CB 1.819 33.787 31.823 0.242 0.000 0.995 31 V HN 0.926 nan 8.190 nan 0.000 0.429 32 M N 5.584 125.346 119.600 0.270 0.000 2.129 32 M HA 0.540 5.020 4.480 -0.001 0.000 0.348 32 M C -1.452 174.935 176.300 0.145 0.000 1.116 32 M CA -0.531 54.873 55.300 0.173 0.000 1.022 32 M CB 0.860 33.316 32.600 -0.241 0.000 1.599 32 M HN 0.535 nan 8.290 nan 0.000 0.449 33 L N 5.812 127.138 121.223 0.172 0.000 2.260 33 L HA 0.386 4.726 4.340 -0.001 0.000 0.289 33 L C -1.107 175.866 176.870 0.170 0.000 1.057 33 L CA -0.254 54.672 54.840 0.145 0.000 0.811 33 L CB 0.549 42.675 42.059 0.110 0.000 1.184 33 L HN 0.640 nan 8.230 nan 0.000 0.429 34 F N 4.376 124.315 119.950 -0.019 0.000 2.402 34 F HA 0.445 4.971 4.527 -0.001 0.000 0.355 34 F C 0.632 176.414 175.800 -0.031 0.000 1.123 34 F CA -0.542 57.434 58.000 -0.041 0.000 1.021 34 F CB 1.072 40.030 39.000 -0.071 0.000 1.160 34 F HN 0.431 nan 8.300 nan 0.000 0.451 35 R N 1.943 122.228 120.500 -0.358 0.000 2.896 35 R HA 0.201 4.541 4.340 -0.001 0.000 0.258 35 R C 0.032 176.174 176.300 -0.263 0.000 1.240 35 R CA -0.211 55.737 56.100 -0.253 0.000 1.109 35 R CB 0.510 30.659 30.300 -0.251 0.000 1.081 35 R HN 0.624 nan 8.270 nan 0.000 0.562 36 S N 1.921 117.577 115.700 -0.073 0.000 2.714 36 S HA 0.063 4.533 4.470 -0.001 0.000 0.318 36 S C -1.800 172.754 174.600 -0.076 0.000 1.219 36 S CA -1.359 56.802 58.200 -0.065 0.000 1.175 36 S CB -0.075 63.100 63.200 -0.041 0.000 0.961 36 S HN 0.360 nan 8.310 nan 0.000 0.518 37 P HA 0.189 nan 4.420 nan 0.000 0.276 37 P C -0.909 176.286 177.300 -0.174 0.000 1.261 37 P CA -0.611 62.430 63.100 -0.097 0.000 0.800 37 P CB 0.491 32.144 31.700 -0.080 0.000 1.066 38 Q N 1.453 121.161 119.800 -0.153 0.000 2.325 38 Q HA 0.114 4.454 4.340 -0.001 0.000 0.256 38 Q C 0.375 176.085 176.000 -0.483 0.000 1.142 38 Q CA 0.658 56.306 55.803 -0.258 0.000 0.902 38 Q CB 0.124 28.904 28.738 0.070 0.000 1.350 38 Q HN 0.572 nan 8.270 nan 0.000 0.449 39 E N 0.853 120.448 120.200 -1.007 0.000 2.423 39 E HA 0.357 4.706 4.350 -0.001 0.000 0.280 39 E C -1.206 174.920 176.600 -0.791 0.000 1.030 39 E CA -1.075 54.905 56.400 -0.700 0.000 0.812 39 E CB 0.840 30.362 29.700 -0.296 0.000 1.313 39 E HN 0.215 nan 8.360 nan 0.000 0.456 40 L N 1.813 122.884 121.223 -0.254 0.000 2.490 40 L HA 0.121 4.460 4.340 -0.001 0.000 0.274 40 L C 0.041 176.873 176.870 -0.063 0.000 1.201 40 L CA 0.033 54.851 54.840 -0.036 0.000 0.869 40 L CB 0.984 43.094 42.059 0.085 0.000 1.123 40 L HN 0.814 nan 8.230 nan 0.000 0.484 41 L N 4.917 126.133 121.223 -0.012 0.000 2.541 41 L HA 0.465 4.804 4.340 -0.001 0.000 0.187 41 L C 0.223 177.131 176.870 0.063 0.000 1.098 41 L CA 0.905 55.744 54.840 -0.000 0.000 0.846 41 L CB 0.393 42.442 42.059 -0.018 0.000 1.151 41 L HN 0.749 nan 8.230 nan 0.000 0.492 42 c N -1.765 116.897 118.600 0.103 0.000 3.293 42 c HA 0.759 5.329 4.570 -0.001 0.000 0.362 42 c C 0.365 174.581 174.090 0.211 0.000 1.539 42 c CA -0.581 55.828 56.329 0.133 0.000 1.201 42 c CB 0.937 43.487 42.510 0.066 0.000 1.770 42 c HN 0.580 nan 8.230 nan 0.000 0.440 43 G N -0.265 108.663 108.800 0.213 0.000 2.601 43 G HA2 0.933 4.892 3.960 -0.001 0.000 0.317 43 G HA3 0.933 4.892 3.960 -0.001 0.000 0.317 43 G C -0.839 174.189 174.900 0.213 0.000 1.246 43 G CA 0.307 45.568 45.100 0.269 0.000 1.012 43 G HN 1.773 nan 8.290 nan 0.000 0.494 44 A N -1.061 121.899 122.820 0.234 0.000 2.490 44 A HA 0.782 5.102 4.320 -0.001 0.000 0.292 44 A C -0.464 177.267 177.584 0.245 0.000 1.047 44 A CA 0.179 52.344 52.037 0.214 0.000 0.632 44 A CB 0.679 19.796 19.000 0.195 0.000 1.323 44 A HN 2.128 nan 8.150 nan 0.000 0.448 45 S N -0.408 115.437 115.700 0.242 0.000 2.595 45 S HA 0.784 5.254 4.470 -0.001 0.000 0.281 45 S C -1.016 173.739 174.600 0.257 0.000 1.117 45 S CA -0.730 57.635 58.200 0.275 0.000 0.873 45 S CB 1.582 64.936 63.200 0.256 0.000 1.108 45 S HN 1.130 nan 8.310 nan 0.000 0.477 46 L N 2.649 124.044 121.223 0.286 0.000 2.264 46 L HA 0.480 4.820 4.340 -0.001 0.000 0.289 46 L C 0.474 177.466 176.870 0.203 0.000 1.044 46 L CA -0.621 54.370 54.840 0.252 0.000 0.807 46 L CB 1.040 43.252 42.059 0.256 0.000 1.192 46 L HN 0.959 nan 8.230 nan 0.000 0.425 47 I N 0.520 121.208 120.570 0.196 0.000 4.181 47 I HA 0.239 4.408 4.170 -0.001 0.000 0.331 47 I C 0.507 176.709 176.117 0.142 0.000 1.312 47 I CA -0.068 61.310 61.300 0.131 0.000 1.146 47 I CB 0.665 38.735 38.000 0.116 0.000 1.074 47 I HN 0.538 nan 8.210 nan 0.000 0.402 48 S N 0.547 116.387 115.700 0.234 0.000 2.703 48 S HA 0.218 4.688 4.470 -0.001 0.000 0.273 48 S C -0.250 174.575 174.600 0.375 0.000 1.178 48 S CA 0.024 58.398 58.200 0.290 0.000 0.838 48 S CB 0.959 64.345 63.200 0.309 0.000 1.178 48 S HN 0.245 nan 8.310 nan 0.000 0.494 49 D N -0.119 120.489 120.400 0.348 0.000 2.363 49 D HA 0.019 4.658 4.640 -0.001 0.000 0.226 49 D C 1.143 177.484 176.300 0.067 0.000 1.020 49 D CA 0.603 54.699 54.000 0.159 0.000 0.892 49 D CB -0.286 40.391 40.800 -0.205 0.000 0.900 49 D HN 0.712 nan 8.370 nan 0.000 0.531 50 R N -2.105 118.441 120.500 0.077 0.000 2.519 50 R HA 0.257 4.596 4.340 -0.001 0.000 0.375 50 R C -1.030 175.113 176.300 -0.261 0.000 0.926 50 R CA -0.707 55.326 56.100 -0.112 0.000 1.166 50 R CB -0.514 29.653 30.300 -0.221 0.000 1.626 50 R HN 0.014 nan 8.270 nan 0.000 0.529 51 W N 1.152 122.506 121.300 0.089 0.000 2.739 51 W HA 0.570 5.230 4.660 -0.000 0.000 0.331 51 W C -0.757 175.827 176.519 0.108 0.000 1.049 51 W CA -0.809 56.587 57.345 0.085 0.000 1.234 51 W CB 2.295 31.786 29.460 0.051 0.000 1.404 51 W HN -0.283 nan 8.180 nan 0.000 0.477 52 V N 4.789 124.928 119.914 0.375 0.000 2.604 52 V HA 0.466 4.585 4.120 -0.001 0.000 0.305 52 V C -0.863 175.410 176.094 0.299 0.000 1.043 52 V CA -1.044 61.427 62.300 0.286 0.000 0.888 52 V CB 1.629 33.581 31.823 0.214 0.000 0.995 52 V HN 0.330 nan 8.190 nan 0.000 0.429 53 L N 3.833 125.209 121.223 0.255 0.000 2.325 53 L HA 0.910 5.249 4.340 -0.001 0.000 0.278 53 L C -0.039 176.958 176.870 0.212 0.000 1.023 53 L CA 0.828 55.814 54.840 0.243 0.000 0.811 53 L CB 1.958 44.148 42.059 0.219 0.000 1.249 53 L HN 0.891 nan 8.230 nan 0.000 0.431 54 T N 2.357 117.027 114.554 0.193 0.000 2.665 54 T HA 0.775 5.125 4.350 -0.001 0.000 0.303 54 T C -1.518 173.234 174.700 0.086 0.000 1.334 54 T CA -0.021 62.161 62.100 0.137 0.000 1.011 54 T CB 1.006 69.940 68.868 0.110 0.000 1.573 54 T HN 0.859 nan 8.240 nan 0.000 0.492 55 A N 0.704 123.526 122.820 0.003 0.000 2.331 55 A HA 0.718 5.037 4.320 -0.001 0.000 0.283 55 A C 1.486 178.958 177.584 -0.186 0.000 1.142 55 A CA 0.305 52.293 52.037 -0.082 0.000 0.812 55 A CB 0.284 19.183 19.000 -0.169 0.000 1.074 55 A HN 1.226 nan 8.150 nan 0.000 0.497 56 A N 1.386 124.054 122.820 -0.254 0.000 1.933 56 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 56 A C 1.794 179.126 177.584 -0.420 0.000 1.175 56 A CA 1.783 53.534 52.037 -0.475 0.000 0.628 56 A CB -0.974 17.401 19.000 -1.042 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.945 117.000 119.070 -0.208 0.000 2.546 57 H HA -0.049 4.506 4.556 -0.001 0.000 0.277 57 H C 1.819 177.176 175.328 0.048 0.000 1.004 57 H CA 1.259 57.341 56.048 0.057 0.000 1.231 57 H CB -0.671 29.210 29.762 0.198 0.000 1.382 57 H HN 0.421 nan 8.280 nan 0.000 0.580 58 c N 1.264 119.645 118.600 -0.364 0.000 2.457 58 c HA 0.148 4.717 4.570 -0.001 0.000 0.278 58 c C 1.609 175.664 174.090 -0.058 0.000 1.309 58 c CA -0.069 56.142 56.329 -0.197 0.000 1.735 58 c CB -0.578 41.816 42.510 -0.194 0.000 1.992 58 c HN 0.349 nan 8.230 nan 0.000 0.493 59 L N 0.548 121.735 121.223 -0.059 0.000 2.387 59 L HA 0.402 4.742 4.340 -0.001 0.000 0.266 59 L C 0.738 177.601 176.870 -0.011 0.000 1.059 59 L CA -0.173 54.652 54.840 -0.025 0.000 0.801 59 L CB 0.662 42.710 42.059 -0.017 0.000 1.223 59 L HN 0.176 nan 8.230 nan 0.000 0.456 60 T N -3.319 111.219 114.554 -0.026 0.000 2.912 60 T HA 0.225 4.575 4.350 -0.001 0.000 0.280 60 T C 0.766 175.450 174.700 -0.026 0.000 0.989 60 T CA -0.685 61.398 62.100 -0.029 0.000 0.995 60 T CB 1.426 70.276 68.868 -0.029 0.000 1.077 60 T HN 0.530 nan 8.240 nan 0.000 0.531 61 E N 0.680 120.860 120.200 -0.033 0.000 2.130 61 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 61 E C 1.863 178.450 176.600 -0.021 0.000 0.998 61 E CA 1.431 57.813 56.400 -0.031 0.000 0.806 61 E CB -0.260 29.413 29.700 -0.045 0.000 0.738 61 E HN 0.548 nan 8.360 nan 0.000 0.459 62 N N 0.707 119.394 118.700 -0.022 0.000 2.494 62 N HA -0.074 4.666 4.740 -0.001 0.000 0.182 62 N C 0.389 175.891 175.510 -0.013 0.000 1.076 62 N CA 0.607 53.647 53.050 -0.017 0.000 0.908 62 N CB 0.130 38.606 38.487 -0.019 0.000 0.967 62 N HN 0.180 nan 8.380 nan 0.000 0.449 63 D N 0.533 120.923 120.400 -0.016 0.000 2.317 63 D HA 0.080 4.720 4.640 -0.001 0.000 0.211 63 D C 0.708 177.000 176.300 -0.012 0.000 0.966 63 D CA 0.532 54.521 54.000 -0.019 0.000 0.876 63 D CB 0.572 41.358 40.800 -0.024 0.000 0.927 63 D HN 0.247 nan 8.370 nan 0.000 0.519 64 L N -0.211 121.014 121.223 0.002 0.000 2.279 64 L HA 0.507 4.846 4.340 -0.001 0.000 0.262 64 L C -0.447 176.451 176.870 0.047 0.000 1.019 64 L CA -0.914 53.941 54.840 0.025 0.000 0.823 64 L CB 2.207 44.282 42.059 0.027 0.000 1.358 64 L HN -0.308 nan 8.230 nan 0.000 0.432 65 L N 1.235 122.512 121.223 0.091 0.000 2.386 65 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 65 L C -1.011 175.917 176.870 0.096 0.000 0.993 65 L CA -0.847 54.047 54.840 0.090 0.000 0.819 65 L CB 2.479 44.611 42.059 0.122 0.000 1.294 65 L HN 0.216 nan 8.230 nan 0.000 0.414 66 V N 3.757 123.711 119.914 0.066 0.000 2.333 66 V HA 0.383 4.502 4.120 -0.001 0.000 0.274 66 V C 0.023 176.151 176.094 0.056 0.000 1.028 66 V CA -0.517 61.828 62.300 0.075 0.000 0.851 66 V CB 1.141 33.008 31.823 0.073 0.000 1.000 66 V HN 0.657 nan 8.190 nan 0.000 0.456 67 R N 5.789 126.316 120.500 0.045 0.000 2.229 67 R HA 0.662 5.001 4.340 -0.001 0.000 0.332 67 R C -0.842 175.487 176.300 0.048 0.000 0.989 67 R CA -0.329 55.772 56.100 0.002 0.000 0.842 67 R CB 1.396 31.630 30.300 -0.109 0.000 1.119 67 R HN 0.596 nan 8.270 nan 0.000 0.456 68 I N 0.506 121.119 120.570 0.070 0.000 2.562 68 I HA 0.388 4.558 4.170 -0.001 0.000 0.301 68 I C 1.076 177.258 176.117 0.109 0.000 1.003 68 I CA -0.659 60.711 61.300 0.116 0.000 1.127 68 I CB 2.016 40.098 38.000 0.137 0.000 1.304 68 I HN 0.868 nan 8.210 nan 0.000 0.446 69 G N 3.136 112.021 108.800 0.141 0.000 2.143 69 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.248 69 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.248 69 G C 0.140 175.105 174.900 0.108 0.000 0.991 69 G CA -0.207 44.976 45.100 0.139 0.000 0.689 69 G HN 0.621 nan 8.290 nan 0.000 0.522 70 K N -1.306 119.183 120.400 0.148 0.000 2.126 70 K HA 0.553 4.873 4.320 -0.001 0.000 0.257 70 K C 0.811 177.624 176.600 0.355 0.000 1.007 70 K CA -0.068 56.302 56.287 0.139 0.000 0.928 70 K CB 0.969 33.437 32.500 -0.053 0.000 1.013 70 K HN 0.363 nan 8.250 nan 0.000 0.473 71 H N -0.649 118.527 119.070 0.176 0.000 2.006 71 H HA 0.102 4.657 4.556 -0.001 0.000 0.189 71 H C 0.014 175.520 175.328 0.297 0.000 0.887 71 H CA 0.194 56.381 56.048 0.232 0.000 0.958 71 H CB 0.260 30.058 29.762 0.059 0.000 1.163 71 H HN 0.454 nan 8.280 nan 0.000 0.364 72 S N 0.865 116.583 115.700 0.030 0.000 2.549 72 S HA 0.102 4.571 4.470 -0.001 0.000 0.279 72 S C 1.476 176.010 174.600 -0.110 0.000 1.321 72 S CA -0.189 57.980 58.200 -0.052 0.000 1.054 72 S CB 0.898 64.079 63.200 -0.033 0.000 0.899 72 S HN 0.564 nan 8.310 nan 0.000 0.497 73 R N 2.154 122.604 120.500 -0.082 0.000 2.073 73 R HA -0.066 4.274 4.340 -0.001 0.000 0.229 73 R C 1.798 177.957 176.300 -0.236 0.000 1.120 73 R CA 2.108 58.039 56.100 -0.281 0.000 0.967 73 R CB -0.658 29.656 30.300 0.024 0.000 0.862 73 R HN 0.850 nan 8.270 nan 0.000 0.436 74 T N -2.328 112.161 114.554 -0.108 0.000 3.018 74 T HA 0.114 4.464 4.350 -0.001 0.000 0.246 74 T C 1.010 175.666 174.700 -0.073 0.000 1.026 74 T CA -0.375 61.684 62.100 -0.068 0.000 1.081 74 T CB -0.094 68.768 68.868 -0.010 0.000 0.970 74 T HN 0.147 nan 8.240 nan 0.000 0.475 75 R N 0.676 121.139 120.500 -0.062 0.000 2.491 75 R HA 0.271 4.610 4.340 -0.001 0.000 0.283 75 R C -0.083 176.199 176.300 -0.029 0.000 1.072 75 R CA -0.640 55.439 56.100 -0.035 0.000 1.048 75 R CB 0.143 30.423 30.300 -0.034 0.000 0.983 75 R HN 0.356 nan 8.270 nan 0.000 0.450 76 Y N 3.321 123.539 120.300 -0.137 0.000 2.314 76 Y HA 0.228 4.777 4.550 -0.001 0.000 0.359 76 Y C 0.941 176.772 175.900 -0.116 0.000 1.360 76 Y CA -0.503 57.505 58.100 -0.154 0.000 1.697 76 Y CB 0.714 39.091 38.460 -0.138 0.000 1.630 76 Y HN 0.776 nan 8.280 nan 0.000 0.583 77 R N -0.670 119.292 120.500 -0.898 0.000 3.353 77 R HA 0.109 4.449 4.340 -0.001 0.000 0.123 77 R C 0.537 176.618 176.300 -0.364 0.000 0.773 77 R CA 0.520 56.124 56.100 -0.826 0.000 1.642 77 R CB -0.244 29.726 30.300 -0.550 0.000 1.666 77 R HN 0.640 nan 8.270 nan 0.000 0.485 78 N N -0.066 118.477 118.700 -0.261 0.000 2.353 78 N HA 0.147 4.886 4.740 -0.001 0.000 0.185 78 N C 0.706 176.141 175.510 -0.125 0.000 1.098 78 N CA 0.624 53.584 53.050 -0.150 0.000 0.872 78 N CB 0.606 39.025 38.487 -0.114 0.000 0.970 78 N HN 0.180 nan 8.380 nan 0.000 0.467 79 I N -0.106 120.355 120.570 -0.183 0.000 3.443 79 I HA 0.055 4.224 4.170 -0.001 0.000 0.277 79 I C 0.695 176.759 176.117 -0.088 0.000 1.169 79 I CA 0.087 61.278 61.300 -0.181 0.000 1.419 79 I CB -0.121 37.623 38.000 -0.427 0.000 1.331 79 I HN 0.096 nan 8.210 nan 0.000 0.458 80 E N 2.110 122.245 120.200 -0.109 0.000 2.349 80 E HA 0.344 4.693 4.350 -0.001 0.000 0.265 80 E C -0.688 175.917 176.600 0.008 0.000 1.064 80 E CA -0.477 55.902 56.400 -0.034 0.000 0.886 80 E CB 0.979 30.650 29.700 -0.048 0.000 1.036 80 E HN -0.165 nan 8.360 nan 0.000 0.413 81 K N 2.701 123.128 120.400 0.045 0.000 2.345 81 K HA 0.447 4.766 4.320 -0.001 0.000 0.255 81 K C -0.912 175.719 176.600 0.052 0.000 0.934 81 K CA -0.506 55.814 56.287 0.055 0.000 0.801 81 K CB 1.652 34.190 32.500 0.063 0.000 1.137 81 K HN 0.513 nan 8.250 nan 0.000 0.424 82 I N 2.195 122.795 120.570 0.049 0.000 2.331 82 I HA 0.275 4.445 4.170 -0.001 0.000 0.292 82 I C -0.227 175.904 176.117 0.023 0.000 0.998 82 I CA -0.256 61.061 61.300 0.028 0.000 1.267 82 I CB 1.487 39.494 38.000 0.010 0.000 1.386 82 I HN 0.438 nan 8.210 nan 0.000 0.476 83 S N 6.763 122.478 115.700 0.025 0.000 2.568 83 S HA 0.648 5.118 4.470 -0.001 0.000 0.302 83 S C -0.391 174.215 174.600 0.009 0.000 1.082 83 S CA -0.848 57.361 58.200 0.016 0.000 1.009 83 S CB 1.887 65.101 63.200 0.024 0.000 1.069 83 S HN 0.372 nan 8.310 nan 0.000 0.500 84 M N 2.180 121.777 119.600 -0.006 0.000 2.404 84 M HA 0.465 4.944 4.480 -0.001 0.000 0.338 84 M C -0.741 175.545 176.300 -0.024 0.000 1.150 84 M CA -0.623 54.670 55.300 -0.012 0.000 1.016 84 M CB 0.677 33.266 32.600 -0.018 0.000 1.672 84 M HN 0.500 nan 8.290 nan 0.000 0.448 85 L N 1.728 122.938 121.223 -0.021 0.000 2.331 85 L HA 0.194 4.534 4.340 -0.001 0.000 0.278 85 L C 1.428 178.265 176.870 -0.054 0.000 1.106 85 L CA -0.006 54.813 54.840 -0.034 0.000 0.824 85 L CB 0.677 42.725 42.059 -0.018 0.000 1.142 85 L HN 0.824 nan 8.230 nan 0.000 0.443 86 E N 3.195 123.347 120.200 -0.079 0.000 2.166 86 E HA 0.051 4.400 4.350 -0.001 0.000 0.192 86 E C 0.202 176.744 176.600 -0.097 0.000 0.967 86 E CA 0.473 56.823 56.400 -0.083 0.000 0.840 86 E CB 0.707 30.347 29.700 -0.099 0.000 0.795 86 E HN 0.533 nan 8.360 nan 0.000 0.470 87 K N 0.154 120.482 120.400 -0.121 0.000 2.578 87 K HA 0.345 4.665 4.320 -0.001 0.000 0.269 87 K C -1.762 174.699 176.600 -0.232 0.000 0.941 87 K CA -0.530 55.625 56.287 -0.219 0.000 0.847 87 K CB 1.409 33.707 32.500 -0.336 0.000 1.397 87 K HN -0.031 nan 8.250 nan 0.000 0.422 88 I N 3.475 123.883 120.570 -0.269 0.000 2.412 88 I HA 0.346 4.516 4.170 -0.001 0.000 0.296 88 I C -1.165 174.825 176.117 -0.211 0.000 0.987 88 I CA -0.815 60.420 61.300 -0.108 0.000 1.180 88 I CB 1.125 39.106 38.000 -0.031 0.000 1.340 88 I HN 0.512 nan 8.210 nan 0.000 0.455 89 Y N 6.263 126.695 120.300 0.219 0.000 2.332 89 Y HA 0.523 5.072 4.550 -0.001 0.000 0.326 89 Y C -0.131 175.995 175.900 0.376 0.000 0.978 89 Y CA -0.537 57.736 58.100 0.287 0.000 1.205 89 Y CB 1.218 39.856 38.460 0.296 0.000 1.131 89 Y HN 0.305 nan 8.280 nan 0.000 0.462 90 I N 3.235 124.044 120.570 0.399 0.000 2.437 90 I HA 0.169 4.338 4.170 -0.001 0.000 0.298 90 I C 0.382 176.636 176.117 0.228 0.000 0.984 90 I CA -0.980 60.469 61.300 0.247 0.000 1.214 90 I CB 0.888 38.969 38.000 0.135 0.000 1.365 90 I HN 0.590 nan 8.210 nan 0.000 0.469 91 H N 8.561 127.486 119.070 -0.241 0.000 3.125 91 H HA 0.008 4.563 4.556 -0.001 0.000 0.310 91 H C -1.566 173.695 175.328 -0.113 0.000 0.980 91 H CA -1.013 54.660 56.048 -0.626 0.000 1.422 91 H CB 1.182 30.417 29.762 -0.878 0.000 1.432 91 H HN 0.384 nan 8.280 nan 0.000 0.577 92 P HA -0.166 nan 4.420 nan 0.000 0.217 92 P C 0.521 177.961 177.300 0.233 0.000 1.148 92 P CA 1.406 64.595 63.100 0.148 0.000 0.828 92 P CB 0.251 32.008 31.700 0.095 0.000 0.783 93 R N -1.667 119.074 120.500 0.401 0.000 2.552 93 R HA 0.124 4.464 4.340 -0.001 0.000 0.314 93 R C 0.289 176.668 176.300 0.131 0.000 1.041 93 R CA -0.764 55.465 56.100 0.215 0.000 1.076 93 R CB -0.413 29.979 30.300 0.153 0.000 1.290 93 R HN 0.155 nan 8.270 nan 0.000 0.563 94 Y N 2.001 122.342 120.300 0.068 0.000 2.717 94 Y HA -0.080 4.469 4.550 -0.001 0.000 0.330 94 Y C -0.087 175.871 175.900 0.096 0.000 1.217 94 Y CA -0.607 57.511 58.100 0.031 0.000 1.506 94 Y CB 0.153 38.666 38.460 0.089 0.000 1.268 94 Y HN -0.035 nan 8.280 nan 0.000 0.561 95 N N 8.026 126.583 118.700 -0.239 0.000 2.817 95 N HA 0.110 4.850 4.740 -0.001 0.000 0.234 95 N C -0.601 174.582 175.510 -0.544 0.000 1.066 95 N CA -0.752 52.061 53.050 -0.395 0.000 0.926 95 N CB -0.094 38.253 38.487 -0.233 0.000 1.176 95 N HN 0.662 nan 8.380 nan 0.000 0.506 96 W N 3.568 124.373 121.300 -0.825 0.000 3.066 96 W HA 0.287 4.947 4.660 -0.000 0.000 0.442 96 W C 0.711 177.053 176.519 -0.295 0.000 0.820 96 W CA -0.700 56.322 57.345 -0.537 0.000 2.047 96 W CB -1.058 28.114 29.460 -0.480 0.000 0.980 96 W HN 0.552 nan 8.180 nan 0.000 0.825 97 E N 2.956 122.857 120.200 -0.498 0.000 2.358 97 E HA -0.372 3.978 4.350 -0.001 0.000 0.250 97 E C 1.485 177.879 176.600 -0.343 0.000 0.987 97 E CA 3.241 59.425 56.400 -0.360 0.000 1.029 97 E CB -0.378 29.139 29.700 -0.306 0.000 0.979 97 E HN 0.360 nan 8.360 nan 0.000 0.533 98 N N -0.035 118.462 118.700 -0.339 0.000 2.235 98 N HA 0.015 4.755 4.740 -0.001 0.000 0.231 98 N C -0.026 175.217 175.510 -0.445 0.000 1.177 98 N CA 0.087 52.874 53.050 -0.440 0.000 0.874 98 N CB 0.909 39.158 38.487 -0.398 0.000 1.097 98 N HN 0.328 nan 8.380 nan 0.000 0.518 99 L N 0.723 121.785 121.223 -0.268 0.000 4.089 99 L HA -0.203 4.137 4.340 -0.001 0.000 0.408 99 L C -0.439 176.473 176.870 0.070 0.000 1.184 99 L CA 0.242 55.049 54.840 -0.056 0.000 0.947 99 L CB -2.307 39.667 42.059 -0.141 0.000 2.066 99 L HN 0.382 nan 8.230 nan 0.000 0.851 100 D N 0.444 120.840 120.400 -0.006 0.000 2.399 100 D HA 0.318 4.958 4.640 -0.001 0.000 0.241 100 D C 1.051 177.382 176.300 0.050 0.000 1.133 100 D CA 0.385 54.398 54.000 0.022 0.000 0.890 100 D CB 0.413 41.184 40.800 -0.048 0.000 1.201 100 D HN 0.235 nan 8.370 nan 0.000 0.432 101 R N 1.104 121.599 120.500 -0.009 0.000 3.422 101 R HA -0.213 4.126 4.340 -0.001 0.000 0.267 101 R C -0.776 175.504 176.300 -0.033 0.000 1.074 101 R CA 0.663 56.672 56.100 -0.152 0.000 0.718 101 R CB -1.471 28.545 30.300 -0.474 0.000 1.157 101 R HN 0.444 nan 8.270 nan 0.000 0.440 102 D N 1.210 121.666 120.400 0.094 0.000 2.441 102 D HA 0.280 4.920 4.640 -0.001 0.000 0.243 102 D C -0.174 176.116 176.300 -0.016 0.000 1.257 102 D CA 0.345 54.393 54.000 0.080 0.000 1.027 102 D CB 0.132 41.084 40.800 0.253 0.000 1.084 102 D HN 0.374 nan 8.370 nan 0.000 0.514 103 I N 1.261 121.751 120.570 -0.133 0.000 2.841 103 I HA 0.656 4.826 4.170 -0.001 0.000 0.298 103 I C -1.921 174.162 176.117 -0.056 0.000 1.304 103 I CA -0.576 60.695 61.300 -0.049 0.000 1.019 103 I CB 1.777 39.775 38.000 -0.004 0.000 1.282 103 I HN 0.311 nan 8.210 nan 0.000 0.432 104 A N 6.927 129.833 122.820 0.143 0.000 2.574 104 A HA 0.778 5.098 4.320 -0.001 0.000 0.297 104 A C -2.144 175.698 177.584 0.430 0.000 1.062 104 A CA -0.506 51.707 52.037 0.293 0.000 0.686 104 A CB 1.681 20.759 19.000 0.130 0.000 1.285 104 A HN 0.636 nan 8.150 nan 0.000 0.403 105 L N 1.460 123.019 121.223 0.561 0.000 2.334 105 L HA 0.689 5.029 4.340 -0.001 0.000 0.276 105 L C -0.575 176.621 176.870 0.543 0.000 1.014 105 L CA -0.411 54.731 54.840 0.503 0.000 0.815 105 L CB 1.937 44.209 42.059 0.354 0.000 1.268 105 L HN 0.789 nan 8.230 nan 0.000 0.428 106 M N 3.864 123.747 119.600 0.471 0.000 2.142 106 M HA 0.360 4.839 4.480 -0.001 0.000 0.299 106 M C -0.756 175.632 176.300 0.146 0.000 0.960 106 M CA -0.438 55.038 55.300 0.292 0.000 0.920 106 M CB 2.117 34.824 32.600 0.177 0.000 1.541 106 M HN 0.331 nan 8.290 nan 0.000 0.429 107 K N 4.095 124.454 120.400 -0.068 0.000 2.258 107 K HA 0.545 4.864 4.320 -0.001 0.000 0.284 107 K C -1.073 175.343 176.600 -0.307 0.000 1.051 107 K CA -0.401 55.539 56.287 -0.578 0.000 0.923 107 K CB 0.846 32.896 32.500 -0.750 0.000 1.046 107 K HN 0.718 nan 8.250 nan 0.000 0.474 108 L N 4.933 125.972 121.223 -0.307 0.000 2.395 108 L HA 0.153 4.492 4.340 -0.001 0.000 0.269 108 L C 1.451 178.223 176.870 -0.163 0.000 1.133 108 L CA -0.312 54.430 54.840 -0.162 0.000 0.812 108 L CB 0.936 42.932 42.059 -0.104 0.000 1.125 108 L HN 0.757 nan 8.230 nan 0.000 0.452 109 K N 1.062 121.400 120.400 -0.103 0.000 2.057 109 K HA -0.025 4.294 4.320 -0.001 0.000 0.207 109 K C 0.126 176.677 176.600 -0.081 0.000 1.049 109 K CA 1.224 57.460 56.287 -0.085 0.000 0.931 109 K CB 0.152 32.618 32.500 -0.057 0.000 0.714 109 K HN 0.399 nan 8.250 nan 0.000 0.440 110 K N 0.814 121.171 120.400 -0.072 0.000 2.371 110 K HA 0.306 4.625 4.320 -0.001 0.000 0.251 110 K C -2.684 173.873 176.600 -0.072 0.000 0.934 110 K CA -2.216 54.032 56.287 -0.065 0.000 0.798 110 K CB 1.777 34.249 32.500 -0.047 0.000 1.204 110 K HN -0.064 nan 8.250 nan 0.000 0.427 111 P HA 0.008 nan 4.420 nan 0.000 0.268 111 P C 0.127 177.366 177.300 -0.102 0.000 1.204 111 P CA -0.365 62.677 63.100 -0.097 0.000 0.768 111 P CB 0.609 32.242 31.700 -0.112 0.000 0.842 112 V N 0.546 120.405 119.914 -0.091 0.000 2.732 112 V HA 0.639 4.759 4.120 -0.001 0.000 0.297 112 V C 0.202 176.178 176.094 -0.195 0.000 1.060 112 V CA -0.918 61.344 62.300 -0.062 0.000 1.038 112 V CB 0.548 32.409 31.823 0.062 0.000 1.003 112 V HN 0.680 nan 8.190 nan 0.000 0.481 113 A N 4.442 127.200 122.820 -0.102 0.000 2.309 113 A HA 0.706 5.026 4.320 -0.001 0.000 0.290 113 A C -0.281 177.327 177.584 0.040 0.000 1.206 113 A CA -0.425 51.536 52.037 -0.126 0.000 0.850 113 A CB -0.317 18.660 19.000 -0.038 0.000 1.118 113 A HN 0.693 nan 8.150 nan 0.000 0.523 114 F N 1.727 121.707 119.950 0.050 0.000 2.440 114 F HA 0.521 5.048 4.527 -0.001 0.000 0.323 114 F C 1.361 177.202 175.800 0.069 0.000 1.192 114 F CA 0.145 58.189 58.000 0.073 0.000 1.252 114 F CB 0.801 39.855 39.000 0.089 0.000 1.214 114 F HN 0.787 nan 8.300 nan 0.000 0.578 115 S N -1.073 114.794 115.700 0.280 0.000 2.815 115 S HA 0.283 4.753 4.470 -0.001 0.000 0.296 115 S C -0.050 174.518 174.600 -0.053 0.000 1.224 115 S CA -0.730 57.535 58.200 0.109 0.000 0.938 115 S CB 1.028 64.309 63.200 0.135 0.000 1.285 115 S HN 0.365 nan 8.310 nan 0.000 0.549 116 D N 0.021 120.233 120.400 -0.314 0.000 2.312 116 D HA 0.087 4.727 4.640 -0.001 0.000 0.211 116 D C 0.699 176.568 176.300 -0.718 0.000 0.964 116 D CA 1.342 54.978 54.000 -0.607 0.000 0.877 116 D CB -0.222 40.025 40.800 -0.921 0.000 0.924 116 D HN 0.579 nan 8.370 nan 0.000 0.515 117 Y N -0.472 119.811 120.300 -0.027 0.000 2.445 117 Y HA 0.359 4.909 4.550 -0.001 0.000 0.247 117 Y C 0.824 176.711 175.900 -0.023 0.000 1.129 117 Y CA -0.250 57.819 58.100 -0.052 0.000 1.251 117 Y CB 0.855 39.295 38.460 -0.033 0.000 1.176 117 Y HN -0.212 nan 8.280 nan 0.000 0.522 118 I N 0.554 121.205 120.570 0.135 0.000 2.410 118 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 118 I C -1.235 174.969 176.117 0.145 0.000 1.009 118 I CA -0.545 60.856 61.300 0.168 0.000 1.111 118 I CB 1.566 39.717 38.000 0.251 0.000 1.262 118 I HN 0.053 nan 8.210 nan 0.000 0.443 119 H N 7.090 126.107 119.070 -0.089 0.000 3.123 119 H HA 0.350 4.905 4.556 -0.001 0.000 0.346 119 H C -2.901 172.387 175.328 -0.066 0.000 1.138 119 H CA -0.907 54.972 56.048 -0.281 0.000 1.273 119 H CB 2.924 32.576 29.762 -0.183 0.000 1.926 119 H HN 0.225 nan 8.280 nan 0.000 0.524 120 P HA 0.096 nan 4.420 nan 0.000 0.275 120 P C -0.565 176.766 177.300 0.051 0.000 1.228 120 P CA -0.214 62.803 63.100 -0.139 0.000 0.786 120 P CB 1.794 33.329 31.700 -0.274 0.000 0.927 121 V N 3.184 123.081 119.914 -0.028 0.000 2.837 121 V HA 0.292 4.411 4.120 -0.001 0.000 0.310 121 V C -0.075 175.831 176.094 -0.315 0.000 1.059 121 V CA -0.482 61.540 62.300 -0.463 0.000 1.004 121 V CB 1.405 32.627 31.823 -1.001 0.000 1.045 121 V HN 0.704 nan 8.190 nan 0.000 0.465 122 C N 4.959 124.008 119.300 -0.419 0.000 2.443 122 C HA 0.527 4.987 4.460 -0.001 0.000 0.369 122 C C 0.087 174.974 174.990 -0.170 0.000 1.241 122 C CA -0.820 57.978 59.018 -0.367 0.000 2.413 122 C CB 0.226 27.486 27.740 -0.799 0.000 2.451 122 C HN 0.727 nan 8.230 nan 0.000 0.595 123 L N 4.180 125.405 121.223 0.004 0.000 2.307 123 L HA 0.410 4.750 4.340 -0.001 0.000 0.284 123 L C -1.875 175.197 176.870 0.337 0.000 1.023 123 L CA -1.437 53.500 54.840 0.161 0.000 0.810 123 L CB 1.573 43.706 42.059 0.123 0.000 1.231 123 L HN 0.477 nan 8.230 nan 0.000 0.423 124 P HA 0.026 nan 4.420 nan 0.000 0.267 124 P C -1.334 176.069 177.300 0.172 0.000 1.200 124 P CA -0.253 62.995 63.100 0.245 0.000 0.772 124 P CB 0.669 32.393 31.700 0.039 0.000 0.855 125 D N 0.209 120.603 120.400 -0.011 0.000 2.437 125 D HA 0.222 4.862 4.640 -0.001 0.000 0.259 125 D C 1.519 177.620 176.300 -0.331 0.000 1.118 125 D CA -0.912 53.077 54.000 -0.018 0.000 1.017 125 D CB 0.860 41.653 40.800 -0.012 0.000 1.120 125 D HN 0.236 nan 8.370 nan 0.000 0.541 126 R N -0.364 119.981 120.500 -0.258 0.000 2.094 126 R HA -0.252 4.088 4.340 -0.001 0.000 0.239 126 R C 1.481 177.514 176.300 -0.445 0.000 1.137 126 R CA 1.739 57.554 56.100 -0.475 0.000 0.943 126 R CB -0.147 30.110 30.300 -0.073 0.000 0.850 126 R HN 0.556 nan 8.270 nan 0.000 0.433 127 E N 0.032 120.074 120.200 -0.263 0.000 2.047 127 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 127 E C 0.090 176.525 176.600 -0.276 0.000 0.987 127 E CA 1.094 57.361 56.400 -0.220 0.000 0.799 127 E CB -0.150 29.463 29.700 -0.145 0.000 0.752 127 E HN 0.207 nan 8.360 nan 0.000 0.449 128 T N 1.468 115.819 114.554 -0.338 0.000 2.793 128 T HA 0.112 4.462 4.350 -0.001 0.000 0.289 128 T C 0.411 174.862 174.700 -0.414 0.000 0.956 128 T CA 0.301 62.141 62.100 -0.433 0.000 1.177 128 T CB 0.400 68.840 68.868 -0.715 0.000 0.897 128 T HN 0.121 nan 8.240 nan 0.000 0.533 129 L N 2.737 123.910 121.223 -0.084 0.000 1.988 129 L HA -0.091 4.249 4.340 -0.001 0.000 0.490 129 L C 0.359 177.239 176.870 0.016 0.000 0.728 129 L CA 0.609 55.443 54.840 -0.010 0.000 3.008 129 L CB -1.108 40.868 42.059 -0.138 0.000 0.828 129 L HN 0.552 nan 8.230 nan 0.000 0.711 130 L N 2.449 123.587 121.223 -0.141 0.000 2.395 130 L HA 0.425 4.764 4.340 -0.001 0.000 0.268 130 L C 0.204 176.916 176.870 -0.262 0.000 1.223 130 L CA 1.105 55.787 54.840 -0.263 0.000 1.093 130 L CB -0.280 41.553 42.059 -0.377 0.000 1.349 130 L HN 0.229 nan 8.230 nan 0.000 0.427 131 Q N 2.224 121.830 119.800 -0.324 0.000 2.389 131 Q HA 0.673 5.012 4.340 -0.001 0.000 0.277 131 Q C -0.386 175.296 176.000 -0.531 0.000 1.082 131 Q CA -1.045 54.471 55.803 -0.479 0.000 0.810 131 Q CB 1.813 30.117 28.738 -0.723 0.000 1.374 131 Q HN 0.530 nan 8.270 nan 0.000 0.422 132 A N 0.621 123.206 122.820 -0.392 0.000 2.567 132 A HA 0.371 4.690 4.320 -0.001 0.000 0.240 132 A C 1.238 178.645 177.584 -0.296 0.000 1.053 132 A CA 1.436 53.300 52.037 -0.289 0.000 0.755 132 A CB -0.756 18.118 19.000 -0.210 0.000 0.978 132 A HN 1.108 nan 8.150 nan 0.000 0.507 133 G N 0.950 109.662 108.800 -0.147 0.000 2.358 133 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.224 133 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.224 133 G C 0.128 175.118 174.900 0.150 0.000 1.073 133 G CA 0.249 45.341 45.100 -0.014 0.000 0.635 133 G HN 0.846 nan 8.290 nan 0.000 0.509 134 Y N 2.504 122.766 120.300 -0.064 0.000 2.442 134 Y HA 0.519 5.068 4.550 -0.001 0.000 0.330 134 Y C 1.192 177.067 175.900 -0.042 0.000 1.129 134 Y CA -0.734 57.330 58.100 -0.060 0.000 1.365 134 Y CB 0.443 38.853 38.460 -0.083 0.000 1.233 134 Y HN 0.182 nan 8.280 nan 0.000 0.529 135 K N 1.940 122.406 120.400 0.110 0.000 2.143 135 K HA 0.632 4.952 4.320 -0.001 0.000 0.272 135 K C 0.444 177.033 176.600 -0.019 0.000 1.001 135 K CA -0.506 55.805 56.287 0.041 0.000 0.915 135 K CB 1.356 33.865 32.500 0.015 0.000 1.047 135 K HN 0.858 nan 8.250 nan 0.000 0.458 136 G N 1.075 109.795 108.800 -0.133 0.000 2.788 136 G HA2 0.527 4.486 3.960 -0.001 0.000 0.293 136 G HA3 0.527 4.486 3.960 -0.001 0.000 0.293 136 G C -1.348 173.172 174.900 -0.634 0.000 1.305 136 G CA -0.660 44.084 45.100 -0.593 0.000 1.005 136 G HN 0.535 nan 8.290 nan 0.000 0.496 137 R N -0.535 119.575 120.500 -0.650 0.000 2.561 137 R HA 0.623 4.962 4.340 -0.001 0.000 0.297 137 R C -1.639 174.474 176.300 -0.312 0.000 0.969 137 R CA -0.445 55.468 56.100 -0.311 0.000 0.879 137 R CB 2.107 32.388 30.300 -0.032 0.000 1.178 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.196 123.031 119.914 -0.131 0.000 2.555 138 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 138 V C -0.162 175.939 176.094 0.011 0.000 1.038 138 V CA -0.627 61.689 62.300 0.026 0.000 0.887 138 V CB 1.858 33.797 31.823 0.194 0.000 0.991 138 V HN 1.010 nan 8.190 nan 0.000 0.434 139 T N 0.484 115.040 114.554 0.003 0.000 2.906 139 T HA 0.979 5.328 4.350 -0.001 0.000 0.295 139 T C -0.175 174.433 174.700 -0.154 0.000 1.075 139 T CA -0.304 61.729 62.100 -0.110 0.000 1.005 139 T CB 2.207 70.975 68.868 -0.168 0.000 1.136 139 T HN 1.481 nan 8.240 nan 0.000 0.498 140 G N -0.533 108.064 108.800 -0.339 0.000 2.316 140 G HA2 0.387 4.346 3.960 -0.001 0.000 0.296 140 G HA3 0.387 4.346 3.960 -0.001 0.000 0.296 140 G C -1.241 173.399 174.900 -0.435 0.000 1.399 140 G CA -0.804 44.092 45.100 -0.340 0.000 0.833 140 G HN 0.668 nan 8.290 nan 0.000 0.565 141 W N 0.846 122.180 121.300 0.057 0.000 3.005 141 W HA 0.360 5.019 4.660 -0.000 0.000 0.374 141 W C 1.220 177.769 176.519 0.050 0.000 1.076 141 W CA -0.076 57.294 57.345 0.041 0.000 1.794 141 W CB 0.789 30.275 29.460 0.044 0.000 1.113 141 W HN 0.852 nan 8.180 nan 0.000 0.584 142 G N 1.692 110.619 108.800 0.212 0.000 2.712 142 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.258 142 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.258 142 G C 0.419 175.392 174.900 0.121 0.000 1.241 142 G CA -0.379 44.817 45.100 0.160 0.000 0.923 142 G HN -0.081 nan 8.290 nan 0.000 0.548 143 N N -0.585 118.176 118.700 0.101 0.000 2.345 143 N HA -0.033 4.706 4.740 -0.001 0.000 0.243 143 N C 1.449 177.001 175.510 0.070 0.000 1.246 143 N CA -0.052 53.047 53.050 0.081 0.000 0.863 143 N CB 1.057 39.587 38.487 0.070 0.000 1.096 143 N HN 0.344 nan 8.380 nan 0.000 0.446 144 L N 0.437 121.697 121.223 0.061 0.000 2.341 144 L HA 0.047 4.386 4.340 -0.001 0.000 0.214 144 L C 0.678 177.577 176.870 0.049 0.000 1.115 144 L CA 1.052 55.923 54.840 0.052 0.000 0.820 144 L CB -0.046 42.041 42.059 0.046 0.000 0.944 144 L HN 0.381 nan 8.230 nan 0.000 0.452 145 K N -0.600 119.829 120.400 0.048 0.000 2.480 145 K HA 0.281 4.600 4.320 -0.001 0.000 0.258 145 K C -0.569 176.059 176.600 0.045 0.000 0.990 145 K CA -0.764 55.549 56.287 0.044 0.000 0.857 145 K CB 2.454 34.976 32.500 0.037 0.000 1.384 145 K HN -0.153 nan 8.250 nan 0.000 0.446 151 Q N 1.888 121.724 119.800 0.060 0.000 2.342 151 Q HA 0.629 4.968 4.340 -0.001 0.000 0.267 151 Q C -2.136 173.912 176.000 0.080 0.000 1.038 151 Q CA -1.763 54.088 55.803 0.081 0.000 0.832 151 Q CB 2.638 31.431 28.738 0.091 0.000 1.323 151 Q HN 0.378 nan 8.270 nan 0.000 0.448 152 P HA -0.041 nan 4.420 nan 0.000 0.271 152 P C -0.032 177.323 177.300 0.092 0.000 1.233 152 P CA -0.055 63.094 63.100 0.082 0.000 0.789 152 P CB 1.186 32.932 31.700 0.077 0.000 0.951 153 S N 0.319 116.054 115.700 0.058 0.000 2.478 153 S HA 0.096 4.565 4.470 -0.001 0.000 0.222 153 S C 0.900 175.517 174.600 0.029 0.000 1.008 153 S CA 0.589 58.814 58.200 0.042 0.000 0.928 153 S CB -0.693 62.521 63.200 0.024 0.000 0.781 153 S HN 0.493 nan 8.310 nan 0.000 0.518 154 V N -1.666 118.252 119.914 0.006 0.000 3.158 154 V HA 0.721 4.840 4.120 -0.001 0.000 0.311 154 V C -0.343 175.722 176.094 -0.048 0.000 1.181 154 V CA -1.560 60.663 62.300 -0.128 0.000 1.054 154 V CB 1.050 32.626 31.823 -0.412 0.000 1.085 154 V HN 0.256 nan 8.190 nan 0.000 0.446 155 L N 2.500 123.621 121.223 -0.170 0.000 2.540 155 L HA 0.312 4.652 4.340 -0.001 0.000 0.276 155 L C 0.192 176.883 176.870 -0.298 0.000 1.212 155 L CA 1.014 55.566 54.840 -0.480 0.000 0.893 155 L CB -0.042 41.748 42.059 -0.448 0.000 1.138 155 L HN 0.826 nan 8.230 nan 0.000 0.491 156 Q N 3.929 123.535 119.800 -0.324 0.000 2.235 156 Q HA 0.587 4.926 4.340 -0.001 0.000 0.256 156 Q C -1.048 174.861 176.000 -0.151 0.000 0.951 156 Q CA -0.493 55.215 55.803 -0.159 0.000 0.890 156 Q CB 2.359 31.042 28.738 -0.091 0.000 1.279 156 Q HN 0.575 nan 8.270 nan 0.000 0.444 157 V N 1.437 121.304 119.914 -0.078 0.000 2.925 157 V HA 0.770 4.890 4.120 -0.001 0.000 0.311 157 V C -1.553 174.536 176.094 -0.008 0.000 1.104 157 V CA -0.666 61.599 62.300 -0.058 0.000 0.954 157 V CB 2.389 34.172 31.823 -0.066 0.000 1.022 157 V HN 0.538 nan 8.190 nan 0.000 0.427 158 V N 5.664 125.583 119.914 0.009 0.000 2.969 158 V HA 0.655 4.775 4.120 -0.001 0.000 0.304 158 V C -1.367 174.749 176.094 0.037 0.000 1.192 158 V CA -0.687 61.642 62.300 0.047 0.000 0.962 158 V CB 2.717 34.588 31.823 0.080 0.000 1.045 158 V HN 0.986 nan 8.190 nan 0.000 0.428 159 N N 5.694 124.432 118.700 0.064 0.000 2.419 159 N HA 0.703 5.443 4.740 -0.001 0.000 0.277 159 N C -1.177 174.356 175.510 0.039 0.000 1.006 159 N CA -0.158 52.911 53.050 0.032 0.000 0.923 159 N CB 1.793 40.317 38.487 0.062 0.000 1.140 159 N HN 0.583 nan 8.380 nan 0.000 0.488 160 L N 2.722 123.920 121.223 -0.041 0.000 2.401 160 L HA 0.597 4.936 4.340 -0.001 0.000 0.266 160 L C -2.351 174.452 176.870 -0.113 0.000 0.991 160 L CA -1.933 52.822 54.840 -0.141 0.000 0.818 160 L CB 3.015 45.081 42.059 0.011 0.000 1.321 160 L HN 0.256 nan 8.230 nan 0.000 0.413 161 P HA 0.277 nan 4.420 nan 0.000 0.282 161 P C -0.543 176.712 177.300 -0.076 0.000 1.249 161 P CA -0.316 62.703 63.100 -0.135 0.000 0.806 161 P CB 1.375 32.958 31.700 -0.196 0.000 0.984 162 I N 1.680 122.230 120.570 -0.034 0.000 2.696 162 I HA 0.106 4.276 4.170 -0.001 0.000 0.284 162 I C 0.582 176.590 176.117 -0.183 0.000 1.129 162 I CA -0.266 60.965 61.300 -0.114 0.000 1.410 162 I CB 0.747 38.642 38.000 -0.176 0.000 1.399 162 I HN 0.055 nan 8.210 nan 0.000 0.579 163 V N 5.143 124.911 119.914 -0.244 0.000 2.667 163 V HA 0.200 4.320 4.120 -0.001 0.000 0.308 163 V C -0.028 175.917 176.094 -0.249 0.000 1.048 163 V CA -0.905 61.203 62.300 -0.319 0.000 0.928 163 V CB 1.802 33.253 31.823 -0.619 0.000 1.004 163 V HN 0.705 nan 8.190 nan 0.000 0.444 164 E N 4.521 124.596 120.200 -0.208 0.000 2.414 164 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 164 E C 0.700 177.234 176.600 -0.111 0.000 1.000 164 E CA -0.255 56.060 56.400 -0.142 0.000 0.914 164 E CB 0.755 30.390 29.700 -0.108 0.000 0.948 164 E HN 0.505 nan 8.360 nan 0.000 0.444 165 R N 2.111 122.577 120.500 -0.057 0.000 2.113 165 R HA -0.149 4.190 4.340 -0.001 0.000 0.244 165 R C -0.566 175.745 176.300 0.019 0.000 1.142 165 R CA 1.967 58.068 56.100 0.001 0.000 0.953 165 R CB -1.431 28.886 30.300 0.028 0.000 0.860 165 R HN 0.526 nan 8.270 nan 0.000 0.438 166 P HA -0.091 nan 4.420 nan 0.000 0.218 166 P C 1.457 178.777 177.300 0.033 0.000 1.148 166 P CA 1.233 64.347 63.100 0.024 0.000 0.822 166 P CB -0.012 31.695 31.700 0.011 0.000 0.784 167 V N -0.261 119.652 119.914 -0.003 0.000 2.591 167 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 167 V C 2.878 178.998 176.094 0.043 0.000 1.053 167 V CA 1.491 63.797 62.300 0.010 0.000 1.068 167 V CB -1.332 30.453 31.823 -0.063 0.000 0.689 167 V HN 0.168 nan 8.190 nan 0.000 0.462 168 c N 0.177 118.771 118.600 -0.010 0.000 2.432 168 c HA -0.142 4.427 4.570 -0.001 0.000 0.277 168 c C 2.708 176.978 174.090 0.301 0.000 1.249 168 c CA 0.932 57.324 56.329 0.104 0.000 1.725 168 c CB -0.913 41.647 42.510 0.083 0.000 2.028 168 c HN 0.532 nan 8.230 nan 0.000 0.477 169 K N 0.618 121.143 120.400 0.207 0.000 2.209 169 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 169 K C 1.251 177.945 176.600 0.157 0.000 1.048 169 K CA 1.209 57.605 56.287 0.182 0.000 0.940 169 K CB -0.229 32.343 32.500 0.120 0.000 0.729 169 K HN 0.532 nan 8.250 nan 0.000 0.451 170 D N 0.230 120.719 120.400 0.148 0.000 2.317 170 D HA -0.061 4.579 4.640 -0.001 0.000 0.211 170 D C 1.803 178.199 176.300 0.161 0.000 0.966 170 D CA 0.891 54.968 54.000 0.129 0.000 0.876 170 D CB 0.205 41.069 40.800 0.107 0.000 0.927 170 D HN 0.186 nan 8.370 nan 0.000 0.519 171 S N -1.092 114.752 115.700 0.239 0.000 2.496 171 S HA 0.003 4.472 4.470 -0.001 0.000 0.224 171 S C 1.007 175.729 174.600 0.204 0.000 0.996 171 S CA 0.211 58.561 58.200 0.250 0.000 0.927 171 S CB 0.403 63.853 63.200 0.417 0.000 0.774 171 S HN 0.094 nan 8.310 nan 0.000 0.524 172 T N -0.296 114.379 114.554 0.203 0.000 2.853 172 T HA 0.473 4.823 4.350 -0.001 0.000 0.311 172 T C -0.324 174.434 174.700 0.098 0.000 1.307 172 T CA -0.790 61.401 62.100 0.152 0.000 1.019 172 T CB 1.429 70.416 68.868 0.198 0.000 1.264 172 T HN -0.069 nan 8.240 nan 0.000 0.497 173 R N 1.757 122.288 120.500 0.051 0.000 2.297 173 R HA 0.321 4.660 4.340 -0.001 0.000 0.197 173 R C 0.603 176.893 176.300 -0.017 0.000 0.943 173 R CA -0.013 56.098 56.100 0.018 0.000 1.038 173 R CB -0.523 29.778 30.300 0.001 0.000 0.957 173 R HN 0.623 nan 8.270 nan 0.000 0.484 174 I N 2.138 122.690 120.570 -0.031 0.000 2.648 174 I HA -0.035 4.134 4.170 -0.001 0.000 0.284 174 I C 1.114 177.178 176.117 -0.089 0.000 1.153 174 I CA 0.002 61.229 61.300 -0.120 0.000 1.426 174 I CB 0.405 38.266 38.000 -0.232 0.000 1.381 174 I HN -0.236 nan 8.210 nan 0.000 0.571 175 R N 6.339 126.765 120.500 -0.124 0.000 2.458 175 R HA 0.259 4.599 4.340 -0.001 0.000 0.303 175 R C -0.620 175.657 176.300 -0.038 0.000 1.013 175 R CA 0.156 56.212 56.100 -0.074 0.000 1.026 175 R CB 0.131 30.373 30.300 -0.097 0.000 0.948 175 R HN 0.507 nan 8.270 nan 0.000 0.417 176 I N 3.617 124.208 120.570 0.034 0.000 2.355 176 I HA 0.102 4.272 4.170 -0.001 0.000 0.288 176 I C 1.044 177.224 176.117 0.104 0.000 0.999 176 I CA -0.423 60.944 61.300 0.111 0.000 1.163 176 I CB 1.760 39.873 38.000 0.188 0.000 1.316 176 I HN 0.594 nan 8.210 nan 0.000 0.454 177 T N 0.239 114.858 114.554 0.108 0.000 2.862 177 T HA 0.228 4.578 4.350 -0.001 0.000 0.276 177 T C 0.696 175.459 174.700 0.105 0.000 0.974 177 T CA -0.696 61.450 62.100 0.076 0.000 0.966 177 T CB 1.391 70.284 68.868 0.042 0.000 1.072 177 T HN 0.430 nan 8.240 nan 0.000 0.538 178 D N 0.373 120.809 120.400 0.059 0.000 2.371 178 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 178 D C 0.962 177.287 176.300 0.040 0.000 0.986 178 D CA 0.446 54.472 54.000 0.043 0.000 0.899 178 D CB -0.085 40.707 40.800 -0.013 0.000 0.902 178 D HN 0.471 nan 8.370 nan 0.000 0.530 179 N N 0.558 119.302 118.700 0.073 0.000 2.370 179 N HA 0.058 4.797 4.740 -0.001 0.000 0.198 179 N C 0.509 176.164 175.510 0.242 0.000 1.156 179 N CA 0.227 53.343 53.050 0.109 0.000 0.839 179 N CB 0.434 38.943 38.487 0.037 0.000 0.989 179 N HN 0.400 nan 8.380 nan 0.000 0.468 180 M N -0.793 118.978 119.600 0.285 0.000 2.618 180 M HA 0.623 5.103 4.480 -0.001 0.000 0.281 180 M C -1.368 175.168 176.300 0.393 0.000 1.267 180 M CA -1.190 54.292 55.300 0.302 0.000 0.845 180 M CB 2.476 35.256 32.600 0.301 0.000 1.732 180 M HN -0.129 nan 8.290 nan 0.000 0.461 181 F N -0.025 120.022 119.950 0.163 0.000 2.645 181 F HA 0.878 5.405 4.527 -0.001 0.000 0.310 181 F C -1.170 174.520 175.800 -0.183 0.000 1.102 181 F CA -1.277 56.725 58.000 0.003 0.000 0.952 181 F CB 0.919 39.862 39.000 -0.095 0.000 1.326 181 F HN 1.068 nan 8.300 nan 0.000 0.456 182 c N 1.988 120.466 118.600 -0.203 0.000 2.562 182 c HA 1.031 5.601 4.570 -0.001 0.000 0.332 182 c C -0.447 173.461 174.090 -0.303 0.000 1.201 182 c CA 0.028 55.960 56.329 -0.662 0.000 1.803 182 c CB 0.667 42.311 42.510 -1.443 0.000 2.328 182 c HN 1.586 nan 8.230 nan 0.000 0.500 183 A N 1.629 124.318 122.820 -0.218 0.000 2.520 183 A HA 0.729 5.049 4.320 -0.001 0.000 0.298 183 A C -1.563 176.045 177.584 0.040 0.000 1.051 183 A CA -0.455 51.524 52.037 -0.097 0.000 0.690 183 A CB 0.665 19.627 19.000 -0.063 0.000 1.281 183 A HN 0.894 nan 8.150 nan 0.000 0.402 184 Y N 1.133 121.559 120.300 0.211 0.000 2.346 184 Y HA 0.293 4.842 4.550 -0.001 0.000 0.330 184 Y C 1.623 177.661 175.900 0.230 0.000 1.178 184 Y CA 0.292 58.500 58.100 0.180 0.000 1.331 184 Y CB 1.289 39.813 38.460 0.106 0.000 1.253 184 Y HN 0.816 nan 8.280 nan 0.000 0.529 185 K N 2.188 122.828 120.400 0.399 0.000 2.486 185 K HA -0.024 4.296 4.320 -0.001 0.000 0.194 185 K C -0.247 176.461 176.600 0.179 0.000 1.033 185 K CA 0.307 56.775 56.287 0.303 0.000 1.004 185 K CB -0.019 32.631 32.500 0.251 0.000 0.798 185 K HN 0.686 nan 8.250 nan 0.000 0.495 186 K N 0.843 121.066 120.400 -0.296 0.000 5.447 186 K HA -0.251 4.069 4.320 -0.001 0.000 0.570 186 K C -0.505 175.957 176.600 -0.231 0.000 2.576 186 K CA 1.212 57.221 56.287 -0.463 0.000 2.025 186 K CB -0.068 31.720 32.500 -1.187 0.000 2.310 186 K HN 0.305 nan 8.250 nan 0.000 0.367 187 R N 0.012 120.477 120.500 -0.059 0.000 3.006 187 R HA 0.798 5.137 4.340 -0.001 0.000 0.235 187 R C -0.073 176.360 176.300 0.221 0.000 1.362 187 R CA -0.705 55.462 56.100 0.112 0.000 1.067 187 R CB 1.802 32.137 30.300 0.058 0.000 1.396 187 R HN 0.849 nan 8.270 nan 0.000 0.504 188 G N 0.676 109.587 108.800 0.187 0.000 2.535 188 G HA2 0.251 4.210 3.960 -0.001 0.000 0.662 188 G HA3 0.251 4.210 3.960 -0.001 0.000 0.662 188 G C -1.937 173.062 174.900 0.165 0.000 1.417 188 G CA -0.550 44.657 45.100 0.179 0.000 0.866 188 G HN 0.655 nan 8.290 nan 0.000 0.647 189 D N -0.588 119.894 120.400 0.136 0.000 2.798 189 D HA 0.705 5.345 4.640 -0.001 0.000 0.265 189 D C 0.065 176.438 176.300 0.121 0.000 1.223 189 D CA 0.681 54.762 54.000 0.135 0.000 0.743 189 D CB 1.137 41.998 40.800 0.100 0.000 1.276 189 D HN 1.408 nan 8.370 nan 0.000 0.421 190 A N 0.295 123.189 122.820 0.124 0.000 2.286 190 A HA 0.740 5.059 4.320 -0.001 0.000 0.286 190 A C 0.051 177.679 177.584 0.072 0.000 1.097 190 A CA -0.222 51.877 52.037 0.103 0.000 0.821 190 A CB 0.886 19.952 19.000 0.110 0.000 1.076 190 A HN 0.682 nan 8.150 nan 0.000 0.490 191 c N -1.000 117.647 118.600 0.078 0.000 3.301 191 c HA 0.649 5.218 4.570 -0.001 0.000 0.367 191 c C 0.412 174.558 174.090 0.094 0.000 1.980 191 c CA 0.112 56.487 56.329 0.078 0.000 1.349 191 c CB 1.099 43.653 42.510 0.073 0.000 2.412 191 c HN 0.982 nan 8.230 nan 0.000 0.451 192 E N -0.265 119.990 120.200 0.092 0.000 2.415 192 E HA 0.392 4.742 4.350 -0.001 0.000 0.260 192 E C 0.867 177.535 176.600 0.114 0.000 1.016 192 E CA 1.349 57.811 56.400 0.104 0.000 0.924 192 E CB 0.033 29.785 29.700 0.086 0.000 0.961 192 E HN 2.110 nan 8.360 nan 0.000 0.459 193 G N 4.172 113.052 108.800 0.133 0.000 2.201 193 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.212 193 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.212 193 G C 0.643 175.647 174.900 0.172 0.000 0.994 193 G CA 0.277 45.465 45.100 0.147 0.000 0.644 193 G HN 0.613 nan 8.290 nan 0.000 0.508 194 D N 0.946 121.437 120.400 0.151 0.000 2.354 194 D HA 0.399 5.039 4.640 -0.001 0.000 0.209 194 D C 1.780 178.168 176.300 0.146 0.000 1.015 194 D CA 0.826 54.913 54.000 0.144 0.000 0.867 194 D CB 0.173 41.042 40.800 0.115 0.000 0.933 194 D HN 0.813 nan 8.370 nan 0.000 0.520 195 A N 0.066 122.975 122.820 0.149 0.000 2.555 195 A HA 0.363 4.683 4.320 -0.001 0.000 0.233 195 A C 1.654 179.291 177.584 0.088 0.000 1.060 195 A CA 1.056 53.172 52.037 0.132 0.000 0.759 195 A CB -0.031 19.067 19.000 0.163 0.000 0.995 195 A HN 0.376 nan 8.150 nan 0.000 0.506 196 G N 1.190 110.037 108.800 0.079 0.000 2.284 196 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.247 196 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.247 196 G C 1.130 176.125 174.900 0.159 0.000 1.012 196 G CA 0.616 45.771 45.100 0.092 0.000 0.618 196 G HN 2.136 nan 8.290 nan 0.000 0.521 197 G N 1.334 110.238 108.800 0.175 0.000 2.664 197 G HA2 0.506 4.465 3.960 -0.001 0.000 0.242 197 G HA3 0.506 4.465 3.960 -0.001 0.000 0.242 197 G C -1.858 173.182 174.900 0.233 0.000 1.225 197 G CA 0.151 45.368 45.100 0.195 0.000 0.849 197 G HN 0.465 nan 8.290 nan 0.000 0.581 198 P HA 0.343 nan 4.420 nan 0.000 0.293 198 P C -1.468 176.004 177.300 0.287 0.000 1.291 198 P CA -0.715 62.543 63.100 0.263 0.000 0.867 198 P CB 1.723 33.558 31.700 0.224 0.000 1.074 199 F N 4.348 124.385 119.950 0.146 0.000 2.347 199 F HA 0.369 4.895 4.527 -0.001 0.000 0.366 199 F C -0.444 175.412 175.800 0.093 0.000 1.107 199 F CA -0.647 57.390 58.000 0.061 0.000 1.058 199 F CB 0.563 39.488 39.000 -0.125 0.000 1.236 199 F HN 0.142 nan 8.300 nan 0.000 0.456 200 V N 4.155 124.019 119.914 -0.084 0.000 2.975 200 V HA 0.700 4.820 4.120 -0.001 0.000 0.318 200 V C -0.555 175.553 176.094 0.023 0.000 1.077 200 V CA -0.892 61.444 62.300 0.061 0.000 1.000 200 V CB 2.035 33.952 31.823 0.156 0.000 1.066 200 V HN 0.790 nan 8.190 nan 0.000 0.452 201 M N 2.313 121.997 119.600 0.139 0.000 2.433 201 M HA 0.487 4.966 4.480 -0.001 0.000 0.290 201 M C -0.928 175.294 176.300 -0.131 0.000 1.173 201 M CA -0.528 54.777 55.300 0.009 0.000 0.905 201 M CB 2.684 35.279 32.600 -0.008 0.000 1.692 201 M HN 0.818 nan 8.290 nan 0.000 0.462 202 K N 1.514 121.618 120.400 -0.493 0.000 2.262 202 K HA 0.338 4.658 4.320 -0.001 0.000 0.282 202 K C 0.332 176.687 176.600 -0.409 0.000 1.066 202 K CA -0.105 55.691 56.287 -0.819 0.000 0.901 202 K CB 1.379 33.080 32.500 -1.333 0.000 1.089 202 K HN 0.737 nan 8.250 nan 0.000 0.476 203 S N 3.949 119.511 115.700 -0.230 0.000 2.110 203 S HA -0.162 4.308 4.470 -0.001 0.000 0.152 203 S C 0.733 175.219 174.600 -0.191 0.000 1.404 203 S CA 1.360 59.463 58.200 -0.161 0.000 2.390 203 S CB -0.249 62.948 63.200 -0.005 0.000 0.276 203 S HN 1.029 nan 8.310 nan 0.000 0.349 204 N N 1.304 119.988 118.700 -0.026 0.000 2.178 204 N HA -0.325 4.415 4.740 -0.001 0.000 0.229 204 N C 0.181 175.680 175.510 -0.018 0.000 1.390 204 N CA 1.868 54.917 53.050 -0.002 0.000 0.820 204 N CB -2.307 36.206 38.487 0.044 0.000 1.303 204 N HN 0.762 nan 8.380 nan 0.000 0.628 205 N N -2.201 116.463 118.700 -0.059 0.000 2.800 205 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 205 N C -1.063 174.373 175.510 -0.123 0.000 1.078 205 N CA 1.353 54.339 53.050 -0.107 0.000 0.804 205 N CB -0.664 37.785 38.487 -0.064 0.000 1.135 205 N HN 0.699 nan 8.380 nan 0.000 0.565 206 R N -0.889 119.563 120.500 -0.080 0.000 2.598 206 R HA 0.381 4.720 4.340 -0.001 0.000 0.279 206 R C -0.546 175.636 176.300 -0.197 0.000 0.984 206 R CA -0.562 55.474 56.100 -0.108 0.000 0.999 206 R CB 0.618 30.816 30.300 -0.169 0.000 1.114 206 R HN 0.116 nan 8.270 nan 0.000 0.493 207 W N 1.977 123.158 121.300 -0.198 0.000 2.335 207 W HA 0.237 4.897 4.660 -0.001 0.000 0.306 207 W C -0.493 175.745 176.519 -0.468 0.000 1.216 207 W CA 0.052 57.246 57.345 -0.251 0.000 1.237 207 W CB 0.394 29.649 29.460 -0.341 0.000 1.243 207 W HN 0.397 nan 8.180 nan 0.000 0.493 208 Y N 1.435 121.700 120.300 -0.059 0.000 2.409 208 Y HA 0.228 4.777 4.550 -0.001 0.000 0.339 208 Y C 0.302 176.169 175.900 -0.054 0.000 1.033 208 Y CA -1.309 56.741 58.100 -0.083 0.000 1.094 208 Y CB 1.617 40.039 38.460 -0.064 0.000 1.210 208 Y HN 0.296 nan 8.280 nan 0.000 0.456 209 Q N 3.518 123.367 119.800 0.082 0.000 2.406 209 Q HA 0.201 4.541 4.340 -0.001 0.000 0.242 209 Q C 0.050 176.178 176.000 0.213 0.000 1.036 209 Q CA -0.417 55.453 55.803 0.110 0.000 0.904 209 Q CB 0.581 29.350 28.738 0.051 0.000 1.244 209 Q HN 0.764 nan 8.270 nan 0.000 0.478 210 M N 1.655 121.419 119.600 0.272 0.000 2.435 210 M HA 0.249 4.728 4.480 -0.001 0.000 0.265 210 M C 0.787 177.294 176.300 0.345 0.000 1.104 210 M CA 0.563 55.998 55.300 0.225 0.000 1.140 210 M CB -0.064 32.604 32.600 0.114 0.000 1.372 210 M HN 0.548 nan 8.290 nan 0.000 0.456 211 G N 0.060 109.137 108.800 0.461 0.000 2.727 211 G HA2 0.722 4.681 3.960 -0.001 0.000 0.289 211 G HA3 0.722 4.681 3.960 -0.001 0.000 0.289 211 G C -1.509 173.593 174.900 0.336 0.000 1.418 211 G CA -0.660 44.677 45.100 0.394 0.000 0.818 211 G HN 0.127 nan 8.290 nan 0.000 0.486 212 I N 0.711 121.446 120.570 0.274 0.000 2.466 212 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 212 I C -0.007 176.255 176.117 0.242 0.000 1.026 212 I CA -1.017 60.441 61.300 0.263 0.000 1.078 212 I CB 2.239 40.355 38.000 0.194 0.000 1.249 212 I HN 0.123 nan 8.210 nan 0.000 0.429 213 V N 5.270 125.346 119.914 0.269 0.000 2.509 213 V HA -0.065 4.054 4.120 -0.001 0.000 0.297 213 V C 0.921 177.025 176.094 0.017 0.000 1.014 213 V CA 0.913 63.228 62.300 0.025 0.000 1.127 213 V CB 0.795 32.686 31.823 0.113 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.399 121.036 115.700 -0.105 0.000 3.142 214 S HA 0.340 4.809 4.470 -0.001 0.000 0.223 214 S C 0.082 174.847 174.600 0.274 0.000 0.939 214 S CA 0.054 58.365 58.200 0.186 0.000 0.826 214 S CB 0.487 63.817 63.200 0.217 0.000 0.823 214 S HN 0.868 nan 8.310 nan 0.000 0.612 215 W N 0.016 121.276 121.300 -0.067 0.000 2.940 215 W HA 0.666 5.326 4.660 -0.001 0.000 0.394 215 W C -0.375 176.144 176.519 0.000 0.000 1.155 215 W CA -0.465 56.845 57.345 -0.060 0.000 1.165 215 W CB 0.343 29.740 29.460 -0.105 0.000 1.492 215 W HN 0.585 nan 8.180 nan 0.000 0.593 216 G N 0.075 109.133 108.800 0.430 0.000 2.441 216 G HA2 0.424 4.383 3.960 -0.001 0.000 0.294 216 G HA3 0.424 4.383 3.960 -0.001 0.000 0.294 216 G C -2.105 173.018 174.900 0.372 0.000 1.393 216 G CA -0.862 44.408 45.100 0.283 0.000 0.796 216 G HN 0.509 nan 8.290 nan 0.000 0.494 220 c N 0.614 119.245 118.600 0.052 0.000 3.327 220 c HA 0.795 5.364 4.570 -0.001 0.000 0.192 220 c C 0.108 174.224 174.090 0.043 0.000 1.603 220 c CA -0.534 55.826 56.329 0.051 0.000 1.222 220 c CB -1.159 41.384 42.510 0.055 0.000 1.981 220 c HN 0.622 nan 8.230 nan 0.000 0.563 221 R N 0.373 120.873 120.500 -0.000 0.000 3.197 221 R HA 0.173 4.512 4.340 -0.001 0.000 0.261 221 R C -2.020 174.249 176.300 -0.051 0.000 1.015 221 R CA -0.680 55.412 56.100 -0.014 0.000 0.949 221 R CB 0.797 31.092 30.300 -0.007 0.000 1.256 221 R HN 0.232 nan 8.270 nan 0.000 0.514 222 D N 0.669 121.046 120.400 -0.039 0.000 2.424 222 D HA 0.210 4.849 4.640 -0.001 0.000 0.244 222 D C 1.353 177.594 176.300 -0.099 0.000 1.134 222 D CA 1.997 55.964 54.000 -0.056 0.000 0.881 222 D CB 1.217 42.003 40.800 -0.023 0.000 1.191 222 D HN 0.781 nan 8.370 nan 0.000 0.445 223 G N 1.649 110.346 108.800 -0.172 0.000 2.205 223 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.261 223 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.261 223 G C 0.400 175.082 174.900 -0.363 0.000 0.980 223 G CA 0.270 45.244 45.100 -0.210 0.000 0.632 223 G HN 0.432 nan 8.290 nan 0.000 0.533 224 K N -0.597 119.557 120.400 -0.408 0.000 2.258 224 K HA 0.817 5.137 4.320 -0.001 0.000 0.236 224 K C -0.797 175.429 176.600 -0.625 0.000 1.008 224 K CA -0.712 55.373 56.287 -0.338 0.000 0.869 224 K CB 1.382 33.837 32.500 -0.074 0.000 1.171 224 K HN 0.194 nan 8.250 nan 0.000 0.447 225 Y N -1.537 118.779 120.300 0.025 0.000 2.581 225 Y HA 0.453 5.002 4.550 -0.001 0.000 0.345 225 Y C 0.657 176.422 175.900 -0.225 0.000 1.036 225 Y CA -1.084 56.938 58.100 -0.129 0.000 1.042 225 Y CB 1.931 40.221 38.460 -0.283 0.000 1.289 225 Y HN 0.702 nan 8.280 nan 0.000 0.471 226 G N 0.736 109.478 108.800 -0.097 0.000 2.420 226 G HA2 0.517 4.477 3.960 -0.001 0.000 0.284 226 G HA3 0.517 4.477 3.960 -0.001 0.000 0.284 226 G C -1.586 172.911 174.900 -0.671 0.000 1.177 226 G CA -0.195 44.750 45.100 -0.259 0.000 0.841 226 G HN 0.306 nan 8.290 nan 0.000 0.527 227 F N -0.093 119.303 119.950 -0.924 0.000 2.508 227 F HA 0.594 5.121 4.527 -0.001 0.000 0.325 227 F C -0.550 174.559 175.800 -1.153 0.000 1.090 227 F CA -0.473 56.908 58.000 -1.031 0.000 0.945 227 F CB 2.259 40.277 39.000 -1.637 0.000 1.156 227 F HN 0.325 nan 8.300 nan 0.000 0.463 228 Y N -0.429 119.474 120.300 -0.660 0.000 2.545 228 Y HA 0.448 4.997 4.550 -0.001 0.000 0.348 228 Y C 0.080 175.711 175.900 -0.448 0.000 1.002 228 Y CA -1.505 56.203 58.100 -0.654 0.000 1.039 228 Y CB 1.553 39.298 38.460 -1.192 0.000 1.271 228 Y HN 0.383 nan 8.280 nan 0.000 0.467 229 T N 2.224 116.773 114.554 -0.009 0.000 2.834 229 T HA -0.021 4.329 4.350 -0.001 0.000 0.298 229 T C -0.210 174.622 174.700 0.220 0.000 0.966 229 T CA -0.134 62.040 62.100 0.123 0.000 1.141 229 T CB -0.192 68.766 68.868 0.151 0.000 0.905 229 T HN 0.464 nan 8.240 nan 0.000 0.535 230 H N 4.827 124.036 119.070 0.232 0.000 3.205 230 H HA 0.141 4.697 4.556 -0.001 0.000 0.262 230 H C 1.072 176.561 175.328 0.268 0.000 1.333 230 H CA -0.453 55.820 56.048 0.376 0.000 1.499 230 H CB -0.164 29.793 29.762 0.324 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.949 126.100 119.914 0.394 0.000 2.231 231 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 231 V C 2.260 178.562 176.094 0.347 0.000 1.054 231 V CA 2.149 64.649 62.300 0.333 0.000 1.015 231 V CB -0.971 31.024 31.823 0.287 0.000 0.638 231 V HN 0.637 nan 8.190 nan 0.000 0.444 232 F N 1.358 121.495 119.950 0.311 0.000 2.115 232 F HA -0.225 4.302 4.527 -0.001 0.000 0.300 232 F C 2.564 178.505 175.800 0.235 0.000 1.092 232 F CA 1.756 59.910 58.000 0.256 0.000 1.245 232 F CB -0.363 38.777 39.000 0.233 0.000 0.995 232 F HN -0.016 nan 8.300 nan 0.000 0.481 233 R N -0.113 120.442 120.500 0.090 0.000 2.159 233 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 233 R C 1.549 177.774 176.300 -0.125 0.000 1.131 233 R CA 0.724 56.707 56.100 -0.194 0.000 0.982 233 R CB -0.707 29.456 30.300 -0.229 0.000 0.868 233 R HN 0.309 nan 8.270 nan 0.000 0.453 234 L N 0.211 121.445 121.223 0.019 0.000 2.769 234 L HA 0.162 4.502 4.340 -0.001 0.000 0.240 234 L C 1.809 178.775 176.870 0.160 0.000 1.163 234 L CA 0.277 55.198 54.840 0.135 0.000 0.962 234 L CB -0.271 41.920 42.059 0.222 0.000 1.258 234 L HN 0.046 nan 8.230 nan 0.000 0.513 235 K N 0.566 120.951 120.400 -0.025 0.000 2.147 235 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 235 K C 1.860 178.444 176.600 -0.026 0.000 1.049 235 K CA 1.094 57.368 56.287 -0.021 0.000 0.936 235 K CB 0.355 32.799 32.500 -0.094 0.000 0.722 235 K HN 0.203 nan 8.250 nan 0.000 0.446 236 K N -0.568 119.810 120.400 -0.037 0.000 2.057 236 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 236 K C 1.835 178.439 176.600 0.007 0.000 1.049 236 K CA 1.679 57.954 56.287 -0.020 0.000 0.931 236 K CB -0.268 32.227 32.500 -0.007 0.000 0.714 236 K HN 0.336 nan 8.250 nan 0.000 0.440 237 W N 1.918 123.176 121.300 -0.071 0.000 2.388 237 W HA -0.087 4.573 4.660 -0.001 0.000 0.294 237 W C 1.525 177.962 176.519 -0.137 0.000 1.212 237 W CA 0.970 58.255 57.345 -0.099 0.000 1.271 237 W CB -0.154 29.265 29.460 -0.068 0.000 1.126 237 W HN -0.094 nan 8.180 nan 0.000 0.535 238 I N 0.518 120.953 120.570 -0.224 0.000 2.142 238 I HA -0.367 3.803 4.170 -0.001 0.000 0.240 238 I C 2.717 178.488 176.117 -0.576 0.000 1.078 238 I CA 2.034 63.028 61.300 -0.510 0.000 1.343 238 I CB -0.880 37.023 38.000 -0.161 0.000 1.046 238 I HN 0.120 nan 8.210 nan 0.000 0.405 239 Q N 1.597 121.187 119.800 -0.350 0.000 2.061 239 Q HA -0.307 4.032 4.340 -0.001 0.000 0.204 239 Q C 2.259 178.043 176.000 -0.360 0.000 0.984 239 Q CA 2.158 57.775 55.803 -0.310 0.000 0.846 239 Q CB -0.099 28.535 28.738 -0.174 0.000 0.902 239 Q HN 0.340 nan 8.270 nan 0.000 0.421 240 K N -0.422 119.771 120.400 -0.346 0.000 2.074 240 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 240 K C 1.901 178.242 176.600 -0.432 0.000 1.048 240 K CA 1.700 57.796 56.287 -0.319 0.000 0.926 240 K CB -0.096 32.253 32.500 -0.251 0.000 0.713 240 K HN 0.150 nan 8.250 nan 0.000 0.444 241 V N 1.379 120.867 119.914 -0.710 0.000 2.358 241 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 241 V C 2.276 177.942 176.094 -0.713 0.000 1.047 241 V CA 1.748 63.561 62.300 -0.812 0.000 1.035 241 V CB -0.305 30.773 31.823 -1.242 0.000 0.658 241 V HN 0.339 nan 8.190 nan 0.000 0.452 242 I N 0.913 121.007 120.570 -0.794 0.000 2.163 242 I HA -0.183 3.987 4.170 -0.001 0.000 0.243 242 I C 0.924 176.880 176.117 -0.268 0.000 1.085 242 I CA 1.549 62.422 61.300 -0.712 0.000 1.347 242 I CB -0.382 37.122 38.000 -0.828 0.000 1.044 242 I HN 0.493 nan 8.210 nan 0.000 0.408 243 D N 1.960 122.219 120.400 -0.234 0.000 2.638 243 D HA 0.237 4.877 4.640 -0.001 0.000 0.245 243 D C 0.660 176.899 176.300 -0.102 0.000 1.176 243 D CA -0.084 53.848 54.000 -0.113 0.000 0.996 243 D CB 0.007 40.752 40.800 -0.092 0.000 1.012 243 D HN 0.261 nan 8.370 nan 0.000 0.515 244 Q N 0.000 119.752 119.800 -0.079 0.000 2.315 244 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 244 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 244 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481