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 1nkr_1_A DATA FIRST_RESID 6 DATA SEQUENCE RKPSLLAHPG PLVKSEETVI LQcWSDVMFE HFLLHREGMF NDTLRLIGEH DATA SEQUENCE HDGVSKANFS ISRMTQDLAG TYRcYGSVTH SPYQVSAPSD PLDIVIIGLY DATA SEQUENCE EKPSLSAQPG PTVLAGENVT LScSSRSSYD MYHLSREGEA HERRLPAGPK DATA SEQUENCE VNGTFQADFP LGPATHGGTY RcFGSFHDSP YEWSKSSDPL LVSVT 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.400 176.300 0.167 0.000 0.893 6 R CA 0.000 56.178 56.100 0.130 0.000 0.921 6 R CB 0.000 30.355 30.300 0.092 0.000 0.687 7 K N 3.926 124.369 120.400 0.071 0.000 2.350 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 7 K C -2.179 174.418 176.600 -0.005 0.000 1.027 7 K CA -1.329 54.965 56.287 0.010 0.000 0.969 7 K CB 0.828 33.301 32.500 -0.046 0.000 0.954 7 K HN 0.328 nan 8.250 nan 0.000 0.474 8 P HA 0.094 nan 4.420 nan 0.000 0.289 8 P C -0.656 176.475 177.300 -0.281 0.000 1.299 8 P CA -0.704 62.352 63.100 -0.075 0.000 0.766 8 P CB 0.704 32.467 31.700 0.104 0.000 1.226 9 S N -0.815 114.547 115.700 -0.563 0.000 2.593 9 S HA 0.611 5.081 4.470 -0.000 0.000 0.297 9 S C -0.611 173.817 174.600 -0.286 0.000 1.112 9 S CA -0.349 57.540 58.200 -0.518 0.000 1.043 9 S CB 0.454 63.135 63.200 -0.864 0.000 1.054 9 S HN 0.376 nan 8.310 nan 0.000 0.516 10 L N 3.961 125.117 121.223 -0.112 0.000 2.439 10 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 10 L C -1.547 175.308 176.870 -0.024 0.000 0.972 10 L CA -0.370 54.440 54.840 -0.050 0.000 0.836 10 L CB 1.003 43.025 42.059 -0.061 0.000 1.255 10 L HN 0.682 nan 8.230 nan 0.000 0.404 11 L N 2.575 123.788 121.223 -0.017 0.000 2.393 11 L HA 1.086 5.426 4.340 -0.000 0.000 0.260 11 L C -0.746 175.975 176.870 -0.248 0.000 1.002 11 L CA -1.026 53.734 54.840 -0.133 0.000 0.818 11 L CB 1.939 43.912 42.059 -0.143 0.000 1.369 11 L HN 0.645 nan 8.230 nan 0.000 0.412 12 A N 0.206 122.830 122.820 -0.328 0.000 2.317 12 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 12 A C -1.290 176.039 177.584 -0.425 0.000 1.178 12 A CA -0.411 51.451 52.037 -0.291 0.000 0.817 12 A CB 0.385 19.254 19.000 -0.219 0.000 1.189 12 A HN 0.880 nan 8.150 nan 0.000 0.489 13 H N 3.031 122.041 119.070 -0.100 0.000 2.539 13 H HA 0.402 4.957 4.556 -0.000 0.000 0.332 13 H C -1.832 173.440 175.328 -0.094 0.000 1.031 13 H CA -1.558 54.436 56.048 -0.090 0.000 1.206 13 H CB 1.712 31.420 29.762 -0.089 0.000 1.446 13 H HN 0.476 nan 8.280 nan 0.000 0.496 14 P HA 0.105 nan 4.420 nan 0.000 0.236 14 P C 0.246 177.499 177.300 -0.079 0.000 1.177 14 P CA 0.589 63.681 63.100 -0.014 0.000 0.773 14 P CB 1.050 32.740 31.700 -0.016 0.000 0.878 15 G N 0.234 108.970 108.800 -0.106 0.000 2.466 15 G HA2 0.319 4.279 3.960 -0.000 0.000 0.291 15 G HA3 0.319 4.279 3.960 -0.000 0.000 0.291 15 G C -2.820 171.992 174.900 -0.146 0.000 1.460 15 G CA -0.724 44.298 45.100 -0.129 0.000 0.791 15 G HN -0.343 nan 8.290 nan 0.000 0.505 16 P HA 0.114 nan 4.420 nan 0.000 0.236 16 P C 0.411 177.577 177.300 -0.224 0.000 1.177 16 P CA 0.352 63.341 63.100 -0.185 0.000 0.773 16 P CB 0.392 31.988 31.700 -0.172 0.000 0.878 17 L N 1.025 122.121 121.223 -0.212 0.000 2.259 17 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 17 L C -0.159 176.606 176.870 -0.175 0.000 1.051 17 L CA -0.798 53.878 54.840 -0.273 0.000 0.824 17 L CB 1.413 43.324 42.059 -0.246 0.000 1.206 17 L HN -0.304 nan 8.230 nan 0.000 0.429 18 V N 2.877 122.676 119.914 -0.192 0.000 2.513 18 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 18 V C 0.236 176.267 176.094 -0.104 0.000 1.035 18 V CA -1.022 61.200 62.300 -0.130 0.000 0.889 18 V CB 1.936 33.678 31.823 -0.136 0.000 0.988 18 V HN 0.605 nan 8.190 nan 0.000 0.440 19 K N 1.627 121.988 120.400 -0.065 0.000 2.237 19 K HA 0.309 4.628 4.320 -0.000 0.000 0.270 19 K C 0.567 177.132 176.600 -0.059 0.000 1.015 19 K CA 0.046 56.306 56.287 -0.046 0.000 0.949 19 K CB 0.876 33.362 32.500 -0.023 0.000 0.976 19 K HN 0.793 nan 8.250 nan 0.000 0.472 20 S N 2.703 118.369 115.700 -0.056 0.000 2.563 20 S HA -0.080 4.390 4.470 -0.000 0.000 0.294 20 S C -0.055 174.514 174.600 -0.052 0.000 1.279 20 S CA 0.657 58.822 58.200 -0.058 0.000 1.069 20 S CB -0.141 63.025 63.200 -0.056 0.000 0.828 20 S HN 0.745 nan 8.310 nan 0.000 0.497 21 E N 0.182 120.348 120.200 -0.057 0.000 3.673 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.309 21 E C -0.045 176.521 176.600 -0.057 0.000 0.819 21 E CA 1.292 57.659 56.400 -0.055 0.000 1.111 21 E CB -1.396 28.278 29.700 -0.043 0.000 1.561 21 E HN 0.839 nan 8.360 nan 0.000 0.450 22 E N 0.815 120.979 120.200 -0.060 0.000 2.330 22 E HA 0.361 4.711 4.350 -0.000 0.000 0.256 22 E C 0.599 177.153 176.600 -0.077 0.000 1.146 22 E CA 0.094 56.458 56.400 -0.060 0.000 0.945 22 E CB 0.921 30.590 29.700 -0.052 0.000 1.182 22 E HN 0.173 nan 8.360 nan 0.000 0.480 23 T N -2.087 112.421 114.554 -0.077 0.000 2.934 23 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 23 T C -0.487 174.153 174.700 -0.100 0.000 1.005 23 T CA -0.709 61.333 62.100 -0.096 0.000 1.041 23 T CB 1.373 70.187 68.868 -0.091 0.000 1.042 23 T HN 0.215 nan 8.240 nan 0.000 0.505 24 V N 2.619 122.457 119.914 -0.126 0.000 2.969 24 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 24 V C -1.673 174.332 176.094 -0.147 0.000 1.192 24 V CA -1.062 61.165 62.300 -0.122 0.000 0.962 24 V CB 1.946 33.685 31.823 -0.141 0.000 1.045 24 V HN 1.039 nan 8.190 nan 0.000 0.428 25 I N 6.165 126.682 120.570 -0.087 0.000 2.436 25 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 25 I C -1.111 175.008 176.117 0.004 0.000 1.010 25 I CA -0.687 60.566 61.300 -0.078 0.000 1.098 25 I CB 1.896 39.863 38.000 -0.054 0.000 1.266 25 I HN 0.393 nan 8.210 nan 0.000 0.434 26 L N 6.085 127.292 121.223 -0.026 0.000 2.307 26 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 26 L C -0.161 176.748 176.870 0.065 0.000 1.051 26 L CA 0.097 54.933 54.840 -0.008 0.000 0.804 26 L CB 1.308 43.327 42.059 -0.068 0.000 1.197 26 L HN 0.553 nan 8.230 nan 0.000 0.431 27 Q N 2.440 122.293 119.800 0.088 0.000 2.337 27 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 27 Q C -1.683 174.336 176.000 0.032 0.000 1.043 27 Q CA -0.589 55.263 55.803 0.081 0.000 0.794 27 Q CB 1.825 30.679 28.738 0.194 0.000 1.281 27 Q HN 0.697 nan 8.270 nan 0.000 0.446 28 c N 5.352 123.861 118.600 -0.152 0.000 2.350 28 c HA 0.757 5.327 4.570 -0.000 0.000 0.348 28 c C -0.757 173.096 174.090 -0.395 0.000 1.260 28 c CA -0.499 55.596 56.329 -0.389 0.000 1.966 28 c CB -0.225 41.794 42.510 -0.817 0.000 2.380 28 c HN 0.846 nan 8.230 nan 0.000 0.535 29 W N 1.468 122.574 121.300 -0.322 0.000 3.363 29 W HA 0.679 5.339 4.660 -0.000 0.000 0.306 29 W C -1.462 175.160 176.519 0.172 0.000 1.253 29 W CA -0.595 56.700 57.345 -0.083 0.000 1.195 29 W CB 1.115 30.546 29.460 -0.049 0.000 1.366 29 W HN 0.534 nan 8.180 nan 0.000 0.551 30 S N 1.191 117.152 115.700 0.435 0.000 2.533 30 S HA 0.218 4.688 4.470 -0.000 0.000 0.271 30 S C 0.161 174.961 174.600 0.333 0.000 1.143 30 S CA -0.075 58.252 58.200 0.211 0.000 0.891 30 S CB 1.264 64.750 63.200 0.478 0.000 1.105 30 S HN 0.485 nan 8.310 nan 0.000 0.468 31 D N 2.115 122.649 120.400 0.224 0.000 2.378 31 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 31 D C 0.481 176.796 176.300 0.025 0.000 1.012 31 D CA 0.286 54.403 54.000 0.195 0.000 0.905 31 D CB -0.159 40.752 40.800 0.186 0.000 0.895 31 D HN 0.197 nan 8.370 nan 0.000 0.532 32 V N 1.043 120.919 119.914 -0.063 0.000 2.465 32 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 32 V C 0.428 176.291 176.094 -0.385 0.000 1.045 32 V CA -0.655 61.452 62.300 -0.321 0.000 0.938 32 V CB 1.379 32.827 31.823 -0.625 0.000 0.986 32 V HN 0.046 nan 8.190 nan 0.000 0.467 33 M N 6.234 125.607 119.600 -0.377 0.000 3.254 33 M HA 0.320 4.800 4.480 -0.000 0.000 0.257 33 M C -0.603 175.562 176.300 -0.224 0.000 1.490 33 M CA -0.209 54.895 55.300 -0.326 0.000 1.620 33 M CB -1.283 31.105 32.600 -0.352 0.000 1.157 33 M HN 0.328 nan 8.290 nan 0.000 0.541 34 F N 0.158 120.066 119.950 -0.071 0.000 2.429 34 F HA 0.120 4.647 4.527 -0.000 0.000 0.348 34 F C 1.577 177.299 175.800 -0.129 0.000 1.109 34 F CA 0.032 57.899 58.000 -0.222 0.000 1.232 34 F CB 0.553 39.156 39.000 -0.660 0.000 1.157 34 F HN 0.501 nan 8.300 nan 0.000 0.564 35 E N 0.220 120.455 120.200 0.058 0.000 2.122 35 E HA -0.014 4.335 4.350 -0.000 0.000 0.190 35 E C -0.417 175.891 176.600 -0.487 0.000 0.977 35 E CA 0.811 57.127 56.400 -0.140 0.000 0.820 35 E CB 0.198 29.844 29.700 -0.090 0.000 0.770 35 E HN 0.587 nan 8.360 nan 0.000 0.462 36 H N -2.305 116.717 119.070 -0.080 0.000 2.980 36 H HA 0.411 4.967 4.556 -0.000 0.000 0.367 36 H C -1.398 173.744 175.328 -0.310 0.000 1.206 36 H CA -0.754 55.249 56.048 -0.075 0.000 1.126 36 H CB 1.301 31.052 29.762 -0.018 0.000 1.838 36 H HN -0.143 nan 8.280 nan 0.000 0.552 37 F N 0.863 120.910 119.950 0.163 0.000 2.563 37 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 37 F C -0.763 175.081 175.800 0.074 0.000 1.076 37 F CA -0.789 57.242 58.000 0.051 0.000 0.921 37 F CB 1.626 40.658 39.000 0.053 0.000 1.209 37 F HN 0.094 nan 8.300 nan 0.000 0.462 38 L N 4.136 125.519 121.223 0.265 0.000 2.298 38 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 38 L C -1.198 175.833 176.870 0.269 0.000 1.013 38 L CA -0.897 54.064 54.840 0.202 0.000 0.824 38 L CB 1.711 43.837 42.059 0.112 0.000 1.221 38 L HN 0.403 nan 8.230 nan 0.000 0.418 39 L N 4.507 125.835 121.223 0.175 0.000 2.262 39 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 39 L C -0.368 176.593 176.870 0.152 0.000 1.035 39 L CA 0.062 54.994 54.840 0.153 0.000 0.820 39 L CB 0.705 42.791 42.059 0.044 0.000 1.204 39 L HN 0.473 nan 8.230 nan 0.000 0.424 40 H N 5.720 124.855 119.070 0.107 0.000 2.476 40 H HA 0.439 4.995 4.556 -0.000 0.000 0.328 40 H C -1.065 174.184 175.328 -0.132 0.000 1.073 40 H CA -0.899 55.164 56.048 0.025 0.000 1.229 40 H CB 1.162 31.017 29.762 0.155 0.000 1.432 40 H HN 0.723 nan 8.280 nan 0.000 0.477 41 R N 4.433 124.437 120.500 -0.826 0.000 2.494 41 R HA 0.241 4.581 4.340 -0.000 0.000 0.305 41 R C -1.148 174.618 176.300 -0.890 0.000 0.959 41 R CA -0.646 54.827 56.100 -1.044 0.000 0.864 41 R CB 1.297 30.884 30.300 -1.190 0.000 1.159 41 R HN 0.705 nan 8.270 nan 0.000 0.446 42 E N 2.387 122.186 120.200 -0.669 0.000 2.113 42 E HA 0.500 4.850 4.350 -0.000 0.000 0.273 42 E C -0.542 175.889 176.600 -0.281 0.000 0.924 42 E CA -0.489 55.704 56.400 -0.345 0.000 0.764 42 E CB 1.995 31.609 29.700 -0.143 0.000 1.104 42 E HN 0.886 nan 8.360 nan 0.000 0.406 43 G N 1.436 110.127 108.800 -0.182 0.000 2.364 43 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.286 43 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.286 43 G C 0.313 175.211 174.900 -0.003 0.000 1.241 43 G CA -0.515 44.503 45.100 -0.138 0.000 0.887 43 G HN 0.528 nan 8.290 nan 0.000 0.484 44 M N -1.031 118.614 119.600 0.075 0.000 2.082 44 M HA 0.110 4.590 4.480 -0.000 0.000 0.258 44 M C 0.011 176.400 176.300 0.149 0.000 1.069 44 M CA 1.693 57.090 55.300 0.162 0.000 1.102 44 M CB -0.156 32.618 32.600 0.290 0.000 1.336 44 M HN 0.194 nan 8.290 nan 0.000 0.404 45 F N 1.777 121.682 119.950 -0.074 0.000 2.307 45 F HA 0.343 4.870 4.527 -0.000 0.000 0.369 45 F C -0.254 175.475 175.800 -0.119 0.000 1.076 45 F CA -1.391 56.566 58.000 -0.070 0.000 1.149 45 F CB 0.073 39.041 39.000 -0.053 0.000 1.410 45 F HN 0.019 nan 8.300 nan 0.000 0.481 46 N N 2.546 121.246 118.700 -0.000 0.000 2.518 46 N HA 0.166 4.906 4.740 -0.000 0.000 0.266 46 N C -0.668 174.827 175.510 -0.024 0.000 1.196 46 N CA 0.415 53.430 53.050 -0.058 0.000 0.947 46 N CB 1.091 39.564 38.487 -0.023 0.000 1.098 46 N HN 0.485 nan 8.380 nan 0.000 0.450 47 D N -0.541 119.815 120.400 -0.073 0.000 2.648 47 D HA 0.366 5.006 4.640 -0.000 0.000 0.244 47 D C -1.545 174.760 176.300 0.009 0.000 1.244 47 D CA -0.194 53.793 54.000 -0.022 0.000 0.772 47 D CB 1.513 42.292 40.800 -0.034 0.000 1.379 47 D HN 0.230 nan 8.370 nan 0.000 0.428 48 T N 1.856 116.436 114.554 0.043 0.000 2.881 48 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 48 T C -0.534 174.164 174.700 -0.003 0.000 0.990 48 T CA -0.496 61.647 62.100 0.071 0.000 0.976 48 T CB 0.614 69.531 68.868 0.082 0.000 0.970 48 T HN 0.184 nan 8.240 nan 0.000 0.438 49 L N 2.765 123.968 121.223 -0.034 0.000 2.317 49 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 49 L C 0.377 177.259 176.870 0.019 0.000 1.024 49 L CA -1.005 53.808 54.840 -0.045 0.000 0.810 49 L CB 1.738 43.695 42.059 -0.170 0.000 1.240 49 L HN 0.389 nan 8.230 nan 0.000 0.427 50 R N 3.463 123.985 120.500 0.036 0.000 2.229 50 R HA 0.625 4.965 4.340 -0.000 0.000 0.328 50 R C -1.313 175.070 176.300 0.138 0.000 1.009 50 R CA -0.382 55.761 56.100 0.071 0.000 0.864 50 R CB 0.601 30.903 30.300 0.003 0.000 1.085 50 R HN 0.561 nan 8.270 nan 0.000 0.453 51 L N 5.165 126.521 121.223 0.221 0.000 2.334 51 L HA 0.492 4.832 4.340 -0.000 0.000 0.276 51 L C 0.029 177.113 176.870 0.357 0.000 1.014 51 L CA -1.168 53.831 54.840 0.265 0.000 0.815 51 L CB 1.744 43.957 42.059 0.256 0.000 1.268 51 L HN 0.463 nan 8.230 nan 0.000 0.428 52 I N 1.842 122.584 120.570 0.287 0.000 2.441 52 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 52 I C 0.941 177.175 176.117 0.196 0.000 1.049 52 I CA 0.191 61.605 61.300 0.189 0.000 1.381 52 I CB 1.115 39.181 38.000 0.111 0.000 1.409 52 I HN 0.677 nan 8.210 nan 0.000 0.523 53 G N 5.949 114.832 108.800 0.138 0.000 2.364 53 G HA2 0.239 4.199 3.960 -0.000 0.000 0.267 53 G HA3 0.239 4.199 3.960 -0.000 0.000 0.267 53 G C -0.156 174.850 174.900 0.177 0.000 1.233 53 G CA -0.416 44.900 45.100 0.360 0.000 0.885 53 G HN 0.673 nan 8.290 nan 0.000 0.490 54 E N 1.177 121.547 120.200 0.283 0.000 2.216 54 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 54 E C -0.616 176.246 176.600 0.437 0.000 0.997 54 E CA -0.405 56.128 56.400 0.222 0.000 0.817 54 E CB 1.423 31.313 29.700 0.316 0.000 1.096 54 E HN 0.644 nan 8.360 nan 0.000 0.393 55 H N 2.055 121.238 119.070 0.189 0.000 2.552 55 H HA 0.218 4.774 4.556 -0.000 0.000 0.311 55 H C -0.425 174.977 175.328 0.123 0.000 1.071 55 H CA -0.480 55.675 56.048 0.179 0.000 1.307 55 H CB 0.752 30.568 29.762 0.089 0.000 1.416 55 H HN 0.402 nan 8.280 nan 0.000 0.464 56 H N 3.420 122.589 119.070 0.165 0.000 2.539 56 H HA 0.003 4.559 4.556 -0.000 0.000 0.247 56 H C -0.409 174.947 175.328 0.046 0.000 1.363 56 H CA -0.640 55.455 56.048 0.078 0.000 1.371 56 H CB 0.450 30.236 29.762 0.040 0.000 1.438 56 H HN 0.845 nan 8.280 nan 0.000 0.523 57 D N 2.048 122.512 120.400 0.107 0.000 3.003 57 D HA -0.203 4.437 4.640 -0.000 0.000 0.223 57 D C 1.338 177.673 176.300 0.058 0.000 1.204 57 D CA 1.799 55.836 54.000 0.062 0.000 0.828 57 D CB -1.029 39.797 40.800 0.043 0.000 0.918 57 D HN 1.064 nan 8.370 nan 0.000 0.401 58 G N -0.489 108.339 108.800 0.046 0.000 2.241 58 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.244 58 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.244 58 G C 0.302 175.245 174.900 0.071 0.000 0.998 58 G CA 0.218 45.340 45.100 0.038 0.000 0.621 58 G HN 1.043 nan 8.290 nan 0.000 0.519 59 V N 0.460 120.442 119.914 0.114 0.000 2.769 59 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 59 V C 0.135 176.380 176.094 0.251 0.000 1.061 59 V CA -0.120 62.297 62.300 0.195 0.000 0.931 59 V CB 1.883 33.786 31.823 0.133 0.000 1.010 59 V HN 0.630 nan 8.190 nan 0.000 0.433 60 S N 3.791 119.702 115.700 0.352 0.000 2.478 60 S HA 0.759 5.229 4.470 -0.000 0.000 0.312 60 S C -0.772 174.175 174.600 0.578 0.000 1.094 60 S CA -0.710 57.792 58.200 0.503 0.000 1.081 60 S CB 0.677 64.156 63.200 0.465 0.000 1.007 60 S HN 0.917 nan 8.310 nan 0.000 0.475 61 K N 1.888 122.561 120.400 0.455 0.000 2.533 61 K HA 0.846 5.166 4.320 -0.000 0.000 0.272 61 K C -1.681 174.983 176.600 0.106 0.000 0.985 61 K CA -1.098 55.291 56.287 0.169 0.000 0.876 61 K CB 1.603 34.120 32.500 0.029 0.000 1.452 61 K HN 0.613 nan 8.250 nan 0.000 0.439 62 A N 1.608 124.342 122.820 -0.144 0.000 2.488 62 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 62 A C -1.623 175.942 177.584 -0.033 0.000 1.044 62 A CA -0.927 51.108 52.037 -0.005 0.000 0.693 62 A CB 1.319 20.394 19.000 0.126 0.000 1.272 62 A HN 0.712 nan 8.150 nan 0.000 0.402 63 N N 0.418 119.141 118.700 0.038 0.000 2.417 63 N HA 0.675 5.415 4.740 -0.000 0.000 0.300 63 N C -1.523 174.074 175.510 0.145 0.000 1.102 63 N CA -0.256 52.823 53.050 0.048 0.000 0.886 63 N CB 1.634 40.120 38.487 -0.002 0.000 1.203 63 N HN 0.543 nan 8.380 nan 0.000 0.496 64 F N 0.883 120.816 119.950 -0.029 0.000 2.500 64 F HA 0.445 4.972 4.527 -0.000 0.000 0.349 64 F C -0.725 175.049 175.800 -0.045 0.000 1.127 64 F CA -0.729 57.259 58.000 -0.020 0.000 0.998 64 F CB 0.670 39.660 39.000 -0.017 0.000 1.237 64 F HN 0.209 nan 8.300 nan 0.000 0.439 65 S N 6.798 122.204 115.700 -0.490 0.000 2.508 65 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 65 S C -0.267 173.927 174.600 -0.677 0.000 1.192 65 S CA -0.546 57.370 58.200 -0.473 0.000 1.070 65 S CB 1.224 64.280 63.200 -0.239 0.000 1.004 65 S HN 0.529 nan 8.310 nan 0.000 0.493 66 I N 2.522 122.796 120.570 -0.495 0.000 2.382 66 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 66 I C 0.822 176.802 176.117 -0.227 0.000 1.007 66 I CA -0.233 60.834 61.300 -0.389 0.000 1.142 66 I CB 1.648 39.455 38.000 -0.321 0.000 1.289 66 I HN 0.588 nan 8.210 nan 0.000 0.453 67 S N 4.825 120.415 115.700 -0.183 0.000 2.357 67 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 67 S C 0.900 175.439 174.600 -0.102 0.000 1.031 67 S CA 1.036 59.161 58.200 -0.124 0.000 0.982 67 S CB 0.023 63.164 63.200 -0.099 0.000 0.853 67 S HN 0.542 nan 8.310 nan 0.000 0.458 68 R N 0.675 121.116 120.500 -0.100 0.000 2.468 68 R HA 0.331 4.671 4.340 -0.000 0.000 0.302 68 R C -1.275 174.971 176.300 -0.089 0.000 1.041 68 R CA -0.410 55.640 56.100 -0.082 0.000 0.899 68 R CB 1.189 31.449 30.300 -0.066 0.000 1.167 68 R HN 0.156 nan 8.270 nan 0.000 0.483 69 M N 3.183 122.729 119.600 -0.090 0.000 2.356 69 M HA 0.028 4.508 4.480 -0.000 0.000 0.348 69 M C -0.373 175.878 176.300 -0.081 0.000 1.595 69 M CA 0.579 55.825 55.300 -0.091 0.000 1.095 69 M CB 0.336 32.879 32.600 -0.095 0.000 1.963 69 M HN 0.600 nan 8.290 nan 0.000 0.459 70 T N 1.395 115.898 114.554 -0.085 0.000 2.916 70 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 70 T C 0.629 175.275 174.700 -0.091 0.000 1.055 70 T CA -0.574 61.474 62.100 -0.087 0.000 1.009 70 T CB 1.276 70.081 68.868 -0.104 0.000 1.118 70 T HN 0.745 nan 8.240 nan 0.000 0.497 71 Q N 1.170 120.927 119.800 -0.072 0.000 2.297 71 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 71 Q C 1.234 177.174 176.000 -0.099 0.000 0.981 71 Q CA 1.936 57.711 55.803 -0.046 0.000 0.876 71 Q CB -0.568 28.179 28.738 0.015 0.000 0.921 71 Q HN 0.833 nan 8.270 nan 0.000 0.446 72 D N 1.083 121.335 120.400 -0.247 0.000 2.350 72 D HA -0.137 4.502 4.640 -0.000 0.000 0.216 72 D C 1.451 177.577 176.300 -0.289 0.000 0.968 72 D CA 0.645 54.332 54.000 -0.522 0.000 0.894 72 D CB -0.011 40.081 40.800 -1.181 0.000 0.909 72 D HN 0.416 nan 8.370 nan 0.000 0.520 73 L N 0.068 121.207 121.223 -0.139 0.000 2.693 73 L HA 0.340 4.680 4.340 -0.000 0.000 0.235 73 L C 0.987 177.886 176.870 0.049 0.000 1.127 73 L CA -0.395 54.454 54.840 0.015 0.000 0.914 73 L CB 0.366 42.470 42.059 0.075 0.000 1.193 73 L HN -0.055 nan 8.230 nan 0.000 0.502 74 A N 0.147 122.924 122.820 -0.073 0.000 2.327 74 A HA 0.760 5.080 4.320 -0.000 0.000 0.283 74 A C 0.442 177.747 177.584 -0.465 0.000 1.127 74 A CA 0.434 52.382 52.037 -0.149 0.000 0.810 74 A CB 0.684 19.621 19.000 -0.105 0.000 1.066 74 A HN 0.279 nan 8.150 nan 0.000 0.492 75 G N -0.402 107.937 108.800 -0.767 0.000 2.345 75 G HA2 0.420 4.380 3.960 -0.000 0.000 0.285 75 G HA3 0.420 4.380 3.960 -0.000 0.000 0.285 75 G C -0.783 173.739 174.900 -0.630 0.000 1.297 75 G CA -0.235 44.035 45.100 -1.383 0.000 0.875 75 G HN 0.884 nan 8.290 nan 0.000 0.506 76 T N 1.149 115.473 114.554 -0.383 0.000 2.744 76 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 76 T C -1.023 173.593 174.700 -0.140 0.000 0.957 76 T CA 0.272 62.361 62.100 -0.018 0.000 1.002 76 T CB 0.498 69.440 68.868 0.124 0.000 0.919 76 T HN 0.349 nan 8.240 nan 0.000 0.468 77 Y N 2.175 122.429 120.300 -0.077 0.000 2.420 77 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 77 Y C 0.887 176.766 175.900 -0.036 0.000 1.094 77 Y CA -0.997 57.054 58.100 -0.082 0.000 1.126 77 Y CB 1.479 39.895 38.460 -0.073 0.000 1.217 77 Y HN 0.402 nan 8.280 nan 0.000 0.462 78 R N 1.041 121.625 120.500 0.141 0.000 2.651 78 R HA 0.608 4.948 4.340 -0.000 0.000 0.278 78 R C -1.814 174.478 176.300 -0.014 0.000 1.010 78 R CA -0.662 55.447 56.100 0.015 0.000 0.896 78 R CB 2.092 32.369 30.300 -0.039 0.000 1.211 78 R HN 0.703 nan 8.270 nan 0.000 0.456 79 c N 2.512 121.021 118.600 -0.151 0.000 2.411 79 c HA 0.700 5.270 4.570 -0.000 0.000 0.330 79 c C -1.230 172.703 174.090 -0.262 0.000 1.224 79 c CA -0.494 55.789 56.329 -0.077 0.000 1.770 79 c CB 0.387 42.875 42.510 -0.036 0.000 2.297 79 c HN 0.745 nan 8.230 nan 0.000 0.507 80 Y N 2.132 122.452 120.300 0.033 0.000 2.462 80 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 80 Y C 0.701 176.467 175.900 -0.224 0.000 0.976 80 Y CA -0.329 57.719 58.100 -0.087 0.000 1.044 80 Y CB 1.658 40.064 38.460 -0.090 0.000 1.230 80 Y HN 0.843 nan 8.280 nan 0.000 0.455 81 G N 0.660 109.124 108.800 -0.560 0.000 2.410 81 G HA2 0.582 4.542 3.960 -0.000 0.000 0.330 81 G HA3 0.582 4.542 3.960 -0.000 0.000 0.330 81 G C -0.842 173.490 174.900 -0.947 0.000 1.142 81 G CA -0.530 43.634 45.100 -1.561 0.000 0.902 81 G HN 0.718 nan 8.290 nan 0.000 0.491 82 S N -1.343 114.054 115.700 -0.504 0.000 2.638 82 S HA 0.779 5.249 4.470 -0.000 0.000 0.274 82 S C -0.809 173.856 174.600 0.108 0.000 1.157 82 S CA -0.354 57.803 58.200 -0.072 0.000 0.826 82 S CB 1.672 64.828 63.200 -0.073 0.000 1.139 82 S HN 1.672 nan 8.310 nan 0.000 0.474 83 V N -0.693 119.236 119.914 0.025 0.000 2.876 83 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 83 V C 1.291 177.295 176.094 -0.149 0.000 1.085 83 V CA -0.156 62.122 62.300 -0.036 0.000 0.945 83 V CB 0.796 32.555 31.823 -0.106 0.000 1.017 83 V HN 1.267 nan 8.190 nan 0.000 0.428 84 T N -1.317 113.214 114.554 -0.039 0.000 2.962 84 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 84 T C 1.410 176.049 174.700 -0.103 0.000 1.088 84 T CA 1.794 63.866 62.100 -0.046 0.000 1.127 84 T CB -0.796 68.104 68.868 0.053 0.000 0.883 84 T HN 1.057 nan 8.240 nan 0.000 0.493 85 H N 1.188 120.244 119.070 -0.023 0.000 2.559 85 H HA 0.164 4.720 4.556 -0.000 0.000 0.273 85 H C 0.103 175.381 175.328 -0.083 0.000 1.000 85 H CA 0.741 56.760 56.048 -0.048 0.000 1.195 85 H CB -0.200 29.547 29.762 -0.026 0.000 1.368 85 H HN 0.536 nan 8.280 nan 0.000 0.592 86 S N 1.206 116.636 115.700 -0.451 0.000 2.204 86 S HA 0.220 4.689 4.470 -0.000 0.000 0.147 86 S C -2.099 172.324 174.600 -0.295 0.000 1.711 86 S CA -1.146 56.865 58.200 -0.315 0.000 1.274 86 S CB 1.795 64.821 63.200 -0.289 0.000 1.257 86 S HN 0.112 nan 8.310 nan 0.000 0.404 87 P HA -0.105 nan 4.420 nan 0.000 0.220 87 P C 0.107 177.331 177.300 -0.127 0.000 1.148 87 P CA 1.117 64.016 63.100 -0.335 0.000 0.803 87 P CB -0.230 31.169 31.700 -0.502 0.000 0.782 88 Y N -0.401 119.862 120.300 -0.062 0.000 2.532 88 Y HA 0.392 4.942 4.550 -0.000 0.000 0.283 88 Y C 0.657 176.518 175.900 -0.065 0.000 1.181 88 Y CA -0.817 57.245 58.100 -0.063 0.000 1.256 88 Y CB -0.694 37.738 38.460 -0.047 0.000 1.112 88 Y HN 0.061 nan 8.280 nan 0.000 0.521 89 Q N -0.123 119.696 119.800 0.032 0.000 2.389 89 Q HA 0.719 5.059 4.340 -0.000 0.000 0.277 89 Q C -0.853 175.130 176.000 -0.029 0.000 1.082 89 Q CA -0.882 54.923 55.803 0.003 0.000 0.810 89 Q CB 3.390 32.132 28.738 0.006 0.000 1.374 89 Q HN 0.008 nan 8.270 nan 0.000 0.422 90 V N -1.882 118.015 119.914 -0.028 0.000 3.141 90 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 90 V C 0.053 176.175 176.094 0.047 0.000 1.157 90 V CA -1.034 61.249 62.300 -0.028 0.000 1.041 90 V CB 1.545 33.307 31.823 -0.101 0.000 1.071 90 V HN 0.896 nan 8.190 nan 0.000 0.441 91 S N 1.208 116.940 115.700 0.055 0.000 2.606 91 S HA 0.674 5.144 4.470 -0.000 0.000 0.257 91 S C 0.478 175.178 174.600 0.166 0.000 1.327 91 S CA 0.095 58.359 58.200 0.106 0.000 0.984 91 S CB 0.643 63.852 63.200 0.015 0.000 0.941 91 S HN 2.137 nan 8.310 nan 0.000 0.576 92 A N 1.627 124.517 122.820 0.116 0.000 2.366 92 A HA 0.580 4.900 4.320 -0.000 0.000 0.249 92 A C -2.117 175.465 177.584 -0.004 0.000 1.084 92 A CA -1.661 50.433 52.037 0.095 0.000 0.794 92 A CB -0.630 18.401 19.000 0.052 0.000 1.034 92 A HN 0.789 nan 8.150 nan 0.000 0.491 93 P HA 0.146 nan 4.420 nan 0.000 0.275 93 P C 0.095 177.222 177.300 -0.290 0.000 1.228 93 P CA -0.052 62.734 63.100 -0.522 0.000 0.786 93 P CB 0.905 32.323 31.700 -0.470 0.000 0.927 94 S N 1.575 117.082 115.700 -0.321 0.000 2.596 94 S HA 0.111 4.581 4.470 -0.000 0.000 0.260 94 S C 0.129 174.664 174.600 -0.109 0.000 1.336 94 S CA -0.459 57.636 58.200 -0.175 0.000 0.993 94 S CB -0.191 62.912 63.200 -0.163 0.000 0.923 94 S HN 0.338 nan 8.310 nan 0.000 0.567 95 D N 2.686 123.063 120.400 -0.039 0.000 2.400 95 D HA 0.292 4.932 4.640 -0.000 0.000 0.238 95 D C -1.951 174.389 176.300 0.067 0.000 1.157 95 D CA -0.965 53.058 54.000 0.038 0.000 0.889 95 D CB 0.001 40.872 40.800 0.118 0.000 1.199 95 D HN 0.436 nan 8.370 nan 0.000 0.436 96 P HA 0.162 nan 4.420 nan 0.000 0.274 96 P C -0.758 176.653 177.300 0.185 0.000 1.231 96 P CA -0.536 62.645 63.100 0.135 0.000 0.790 96 P CB 0.797 32.579 31.700 0.136 0.000 0.951 97 L N 2.601 123.909 121.223 0.141 0.000 2.441 97 L HA 0.425 4.764 4.340 -0.000 0.000 0.270 97 L C -1.162 175.788 176.870 0.133 0.000 0.973 97 L CA -0.425 54.467 54.840 0.087 0.000 0.842 97 L CB 1.282 43.343 42.059 0.004 0.000 1.239 97 L HN 0.102 nan 8.230 nan 0.000 0.406 98 D N 5.873 126.352 120.400 0.132 0.000 2.316 98 D HA 0.340 4.979 4.640 -0.000 0.000 0.245 98 D C -0.127 176.190 176.300 0.027 0.000 1.171 98 D CA 0.128 54.231 54.000 0.172 0.000 0.856 98 D CB 1.186 42.131 40.800 0.243 0.000 1.090 98 D HN 0.269 nan 8.370 nan 0.000 0.476 99 I N 3.541 124.134 120.570 0.038 0.000 2.304 99 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 99 I C 0.146 176.185 176.117 -0.131 0.000 1.018 99 I CA -0.534 60.714 61.300 -0.087 0.000 1.260 99 I CB 0.793 38.747 38.000 -0.077 0.000 1.390 99 I HN -0.004 nan 8.210 nan 0.000 0.475 100 V N 7.461 127.191 119.914 -0.306 0.000 2.815 100 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 100 V C 0.174 176.011 176.094 -0.429 0.000 1.064 100 V CA -0.781 61.224 62.300 -0.491 0.000 0.952 100 V CB 2.897 33.996 31.823 -1.207 0.000 1.020 100 V HN 0.399 nan 8.190 nan 0.000 0.439 101 I N 4.964 125.326 120.570 -0.348 0.000 2.321 101 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 101 I C 0.014 175.999 176.117 -0.219 0.000 0.998 101 I CA -0.151 61.017 61.300 -0.220 0.000 1.227 101 I CB 0.968 38.896 38.000 -0.120 0.000 1.368 101 I HN 0.592 nan 8.210 nan 0.000 0.466 102 I N 1.822 122.301 120.570 -0.152 0.000 3.100 102 I HA 0.861 5.031 4.170 -0.000 0.000 0.312 102 I C 1.011 177.161 176.117 0.055 0.000 1.063 102 I CA -0.719 60.581 61.300 0.001 0.000 1.031 102 I CB 1.780 39.813 38.000 0.054 0.000 1.243 102 I HN 0.722 nan 8.210 nan 0.000 0.483 103 G N 1.878 110.769 108.800 0.151 0.000 2.148 103 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.254 103 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.254 103 G C 0.372 175.279 174.900 0.012 0.000 0.981 103 G CA 0.488 45.646 45.100 0.098 0.000 0.670 103 G HN 0.636 nan 8.290 nan 0.000 0.528 104 L N -1.705 119.468 121.223 -0.083 0.000 2.509 104 L HA 0.368 4.708 4.340 -0.000 0.000 0.222 104 L C 0.871 177.447 176.870 -0.490 0.000 1.123 104 L CA 0.388 54.997 54.840 -0.384 0.000 0.856 104 L CB -0.056 41.573 42.059 -0.717 0.000 0.985 104 L HN 0.303 nan 8.230 nan 0.000 0.456 105 Y N -1.701 118.743 120.300 0.239 0.000 2.677 105 Y HA 0.349 4.898 4.550 -0.000 0.000 0.334 105 Y C -0.021 176.039 175.900 0.266 0.000 1.154 105 Y CA -2.047 56.228 58.100 0.292 0.000 1.070 105 Y CB 0.723 39.469 38.460 0.477 0.000 1.294 105 Y HN -0.251 nan 8.280 nan 0.000 0.475 106 E N 2.091 122.560 120.200 0.449 0.000 2.465 106 E HA 0.042 4.392 4.350 -0.000 0.000 0.260 106 E C -0.529 176.264 176.600 0.323 0.000 0.980 106 E CA -0.194 56.393 56.400 0.312 0.000 0.927 106 E CB 0.361 30.211 29.700 0.250 0.000 0.934 106 E HN 0.468 nan 8.360 nan 0.000 0.459 107 K N 4.922 125.440 120.400 0.197 0.000 2.448 107 K HA 0.205 4.525 4.320 -0.000 0.000 0.278 107 K C -2.300 174.389 176.600 0.149 0.000 1.009 107 K CA -1.251 55.113 56.287 0.127 0.000 0.995 107 K CB 0.522 33.050 32.500 0.048 0.000 0.917 107 K HN 0.181 nan 8.250 nan 0.000 0.481 108 P HA 0.136 nan 4.420 nan 0.000 0.293 108 P C -0.807 176.521 177.300 0.048 0.000 1.304 108 P CA -0.810 62.387 63.100 0.161 0.000 0.767 108 P CB 0.821 32.648 31.700 0.212 0.000 1.247 109 S N -0.531 115.184 115.700 0.026 0.000 2.509 109 S HA 0.585 5.055 4.470 -0.000 0.000 0.297 109 S C -0.742 173.822 174.600 -0.061 0.000 1.118 109 S CA -0.326 57.865 58.200 -0.014 0.000 1.074 109 S CB 0.207 63.406 63.200 -0.001 0.000 1.038 109 S HN 0.325 nan 8.310 nan 0.000 0.498 110 L N 3.763 124.949 121.223 -0.061 0.000 2.376 110 L HA 0.731 5.071 4.340 -0.000 0.000 0.275 110 L C -0.495 176.340 176.870 -0.058 0.000 0.987 110 L CA 0.039 54.834 54.840 -0.076 0.000 0.828 110 L CB 1.459 43.471 42.059 -0.079 0.000 1.249 110 L HN 0.713 nan 8.230 nan 0.000 0.409 111 S N 3.537 119.199 115.700 -0.063 0.000 2.599 111 S HA 1.004 5.473 4.470 -0.000 0.000 0.287 111 S C -0.728 173.835 174.600 -0.061 0.000 1.105 111 S CA -0.380 57.789 58.200 -0.051 0.000 0.899 111 S CB 1.768 64.943 63.200 -0.042 0.000 1.100 111 S HN 1.036 nan 8.310 nan 0.000 0.482 112 A N 1.354 124.142 122.820 -0.054 0.000 2.350 112 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 112 A C -0.799 176.758 177.584 -0.045 0.000 1.118 112 A CA -0.676 51.324 52.037 -0.061 0.000 0.783 112 A CB 1.290 20.253 19.000 -0.062 0.000 1.236 112 A HN 0.663 nan 8.150 nan 0.000 0.457 113 Q N 1.857 121.630 119.800 -0.046 0.000 2.337 113 Q HA 0.360 4.700 4.340 -0.000 0.000 0.270 113 Q C -2.101 173.880 176.000 -0.033 0.000 1.043 113 Q CA -1.929 53.853 55.803 -0.035 0.000 0.794 113 Q CB 2.492 31.209 28.738 -0.035 0.000 1.281 113 Q HN 0.569 nan 8.270 nan 0.000 0.446 114 P HA -0.048 nan 4.420 nan 0.000 0.220 114 P C 0.191 177.479 177.300 -0.020 0.000 1.148 114 P CA 0.834 63.921 63.100 -0.021 0.000 0.803 114 P CB 0.751 32.441 31.700 -0.017 0.000 0.782 115 G N -0.528 108.259 108.800 -0.021 0.000 2.451 115 G HA2 0.315 4.275 3.960 -0.000 0.000 0.292 115 G HA3 0.315 4.275 3.960 -0.000 0.000 0.292 115 G C -2.808 172.082 174.900 -0.017 0.000 1.427 115 G CA -0.633 44.456 45.100 -0.017 0.000 0.792 115 G HN -0.292 nan 8.290 nan 0.000 0.498 116 P HA 0.153 nan 4.420 nan 0.000 0.240 116 P C 0.293 177.601 177.300 0.014 0.000 1.190 116 P CA 0.684 63.784 63.100 0.001 0.000 0.781 116 P CB 0.549 32.253 31.700 0.007 0.000 0.931 117 T N 1.553 116.112 114.554 0.009 0.000 2.864 117 T HA 0.439 4.789 4.350 -0.000 0.000 0.310 117 T C -0.139 174.565 174.700 0.006 0.000 1.040 117 T CA -0.435 61.673 62.100 0.012 0.000 0.977 117 T CB 1.491 70.366 68.868 0.011 0.000 0.976 117 T HN -0.112 nan 8.240 nan 0.000 0.459 118 V N 1.636 121.555 119.914 0.008 0.000 3.141 118 V HA 0.743 4.862 4.120 -0.000 0.000 0.312 118 V C -0.636 175.459 176.094 0.001 0.000 1.157 118 V CA -1.424 60.877 62.300 0.002 0.000 1.041 118 V CB 1.546 33.368 31.823 -0.003 0.000 1.071 118 V HN 0.681 nan 8.190 nan 0.000 0.441 119 L N 2.040 123.260 121.223 -0.004 0.000 2.399 119 L HA 0.706 5.046 4.340 -0.000 0.000 0.266 119 L C 1.092 177.954 176.870 -0.013 0.000 1.114 119 L CA -0.219 54.617 54.840 -0.006 0.000 0.804 119 L CB 1.354 43.409 42.059 -0.007 0.000 1.146 119 L HN 1.047 nan 8.230 nan 0.000 0.451 120 A N 1.665 124.473 122.820 -0.020 0.000 2.565 120 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 120 A C 1.197 178.764 177.584 -0.028 0.000 1.053 120 A CA 0.757 52.773 52.037 -0.035 0.000 0.755 120 A CB -0.277 18.694 19.000 -0.048 0.000 0.980 120 A HN 1.128 nan 8.150 nan 0.000 0.506 121 G N 1.085 109.867 108.800 -0.030 0.000 2.258 121 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.233 121 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.233 121 G C 0.116 175.006 174.900 -0.016 0.000 1.006 121 G CA 0.315 45.402 45.100 -0.022 0.000 0.620 121 G HN 0.908 nan 8.290 nan 0.000 0.511 122 E N 1.014 121.205 120.200 -0.015 0.000 2.384 122 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 122 E C 0.017 176.609 176.600 -0.013 0.000 1.012 122 E CA -0.247 56.145 56.400 -0.013 0.000 0.901 122 E CB 0.542 30.235 29.700 -0.012 0.000 0.967 122 E HN 0.274 nan 8.360 nan 0.000 0.435 123 N N 2.674 121.366 118.700 -0.013 0.000 2.402 123 N HA 0.062 4.802 4.740 -0.000 0.000 0.252 123 N C -1.326 174.173 175.510 -0.019 0.000 1.118 123 N CA -0.106 52.935 53.050 -0.014 0.000 0.945 123 N CB 0.513 38.993 38.487 -0.012 0.000 1.147 123 N HN 0.122 nan 8.380 nan 0.000 0.495 124 V N 2.798 122.698 119.914 -0.023 0.000 2.539 124 V HA 0.488 4.608 4.120 -0.000 0.000 0.292 124 V C 0.342 176.410 176.094 -0.044 0.000 1.045 124 V CA -0.459 61.819 62.300 -0.037 0.000 0.945 124 V CB 1.671 33.467 31.823 -0.047 0.000 0.993 124 V HN 0.618 nan 8.190 nan 0.000 0.464 125 T N 5.547 120.071 114.554 -0.050 0.000 2.886 125 T HA 0.612 4.961 4.350 -0.000 0.000 0.292 125 T C -0.692 173.971 174.700 -0.061 0.000 1.012 125 T CA -0.412 61.663 62.100 -0.042 0.000 0.982 125 T CB 1.235 70.084 68.868 -0.031 0.000 1.018 125 T HN 0.363 nan 8.240 nan 0.000 0.451 126 L N 2.403 123.593 121.223 -0.054 0.000 2.296 126 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 126 L C 0.077 176.958 176.870 0.019 0.000 1.023 126 L CA -0.722 54.070 54.840 -0.079 0.000 0.812 126 L CB 1.722 43.654 42.059 -0.211 0.000 1.223 126 L HN 0.563 nan 8.230 nan 0.000 0.421 127 S N 1.497 117.178 115.700 -0.030 0.000 2.454 127 S HA 0.426 4.896 4.470 -0.000 0.000 0.306 127 S C -0.612 173.925 174.600 -0.105 0.000 1.100 127 S CA -0.504 57.667 58.200 -0.048 0.000 1.087 127 S CB 1.329 64.486 63.200 -0.071 0.000 1.019 127 S HN 0.561 nan 8.310 nan 0.000 0.480 128 c N 3.716 122.194 118.600 -0.203 0.000 2.303 128 c HA 0.842 5.412 4.570 -0.000 0.000 0.326 128 c C 0.543 174.241 174.090 -0.653 0.000 1.285 128 c CA -0.648 55.423 56.329 -0.430 0.000 1.675 128 c CB -0.220 41.947 42.510 -0.572 0.000 2.289 128 c HN 0.956 nan 8.230 nan 0.000 0.512 129 S N 2.400 117.899 115.700 -0.335 0.000 2.588 129 S HA 0.914 5.384 4.470 -0.000 0.000 0.275 129 S C -0.907 173.766 174.600 0.122 0.000 1.130 129 S CA -0.540 57.587 58.200 -0.121 0.000 0.855 129 S CB 1.946 65.116 63.200 -0.051 0.000 1.116 129 S HN 0.905 nan 8.310 nan 0.000 0.472 130 S N -0.342 115.527 115.700 0.282 0.000 2.595 130 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 130 S C -0.385 174.399 174.600 0.307 0.000 1.145 130 S CA -0.735 57.654 58.200 0.315 0.000 0.825 130 S CB 1.208 64.707 63.200 0.499 0.000 1.107 130 S HN 0.673 nan 8.310 nan 0.000 0.461 131 R N 1.034 121.664 120.500 0.217 0.000 2.276 131 R HA 0.288 4.628 4.340 -0.000 0.000 0.196 131 R C 0.436 176.845 176.300 0.182 0.000 0.961 131 R CA 0.179 56.412 56.100 0.221 0.000 1.024 131 R CB -0.913 29.464 30.300 0.130 0.000 0.940 131 R HN 0.485 nan 8.270 nan 0.000 0.480 132 S N 1.623 117.318 115.700 -0.009 0.000 2.565 132 S HA 0.059 4.529 4.470 -0.000 0.000 0.276 132 S C 0.645 174.841 174.600 -0.673 0.000 1.326 132 S CA -0.368 57.618 58.200 -0.356 0.000 1.045 132 S CB 1.226 64.028 63.200 -0.664 0.000 0.918 132 S HN 0.286 nan 8.310 nan 0.000 0.505 133 S N 2.445 117.623 115.700 -0.871 0.000 3.544 133 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 133 S C -0.257 173.854 174.600 -0.816 0.000 1.387 133 S CA -0.483 56.809 58.200 -1.512 0.000 1.182 133 S CB -0.925 61.608 63.200 -1.112 0.000 1.243 133 S HN 0.517 nan 8.310 nan 0.000 0.467 134 Y N 1.953 121.892 120.300 -0.602 0.000 2.683 134 Y HA 0.038 4.588 4.550 -0.000 0.000 0.340 134 Y C 1.358 176.875 175.900 -0.639 0.000 1.245 134 Y CA -0.378 57.225 58.100 -0.828 0.000 1.485 134 Y CB 0.312 38.173 38.460 -0.998 0.000 1.328 134 Y HN 0.355 nan 8.280 nan 0.000 0.603 135 D N 0.783 120.896 120.400 -0.478 0.000 2.338 135 D HA 0.060 4.700 4.640 -0.000 0.000 0.208 135 D C 0.224 176.253 176.300 -0.452 0.000 0.997 135 D CA 1.079 54.769 54.000 -0.516 0.000 0.880 135 D CB 0.407 40.580 40.800 -1.044 0.000 0.980 135 D HN 0.326 nan 8.370 nan 0.000 0.509 136 M N 0.028 119.321 119.600 -0.511 0.000 2.484 136 M HA 0.299 4.779 4.480 -0.000 0.000 0.289 136 M C -1.400 174.474 176.300 -0.710 0.000 1.206 136 M CA -0.629 54.401 55.300 -0.452 0.000 0.892 136 M CB 2.268 34.671 32.600 -0.328 0.000 1.712 136 M HN -0.234 nan 8.290 nan 0.000 0.462 137 Y N 0.946 121.019 120.300 -0.377 0.000 2.485 137 Y HA 0.537 5.086 4.550 -0.000 0.000 0.345 137 Y C 0.023 175.652 175.900 -0.451 0.000 0.998 137 Y CA -0.439 57.494 58.100 -0.277 0.000 1.059 137 Y CB 1.543 40.027 38.460 0.039 0.000 1.234 137 Y HN 0.456 nan 8.280 nan 0.000 0.461 138 H N 3.250 122.291 119.070 -0.048 0.000 2.609 138 H HA 0.384 4.939 4.556 -0.000 0.000 0.344 138 H C -1.526 173.701 175.328 -0.170 0.000 1.040 138 H CA -0.841 55.060 56.048 -0.245 0.000 1.216 138 H CB 2.698 31.836 29.762 -1.041 0.000 1.529 138 H HN 0.435 nan 8.280 nan 0.000 0.519 139 L N 2.412 123.476 121.223 -0.266 0.000 2.287 139 L HA 0.335 4.675 4.340 -0.000 0.000 0.287 139 L C -0.099 176.759 176.870 -0.020 0.000 1.022 139 L CA -0.190 54.430 54.840 -0.367 0.000 0.814 139 L CB 1.652 43.056 42.059 -1.091 0.000 1.217 139 L HN 0.467 nan 8.230 nan 0.000 0.420 140 S N 5.719 121.502 115.700 0.138 0.000 2.454 140 S HA 0.611 5.081 4.470 -0.000 0.000 0.306 140 S C -0.647 174.002 174.600 0.082 0.000 1.100 140 S CA -0.764 57.543 58.200 0.179 0.000 1.087 140 S CB 0.696 64.105 63.200 0.349 0.000 1.019 140 S HN 0.743 nan 8.310 nan 0.000 0.480 141 R N 3.683 124.167 120.500 -0.028 0.000 2.387 141 R HA 0.294 4.634 4.340 -0.000 0.000 0.314 141 R C -0.505 175.679 176.300 -0.194 0.000 0.958 141 R CA -0.468 55.451 56.100 -0.302 0.000 0.846 141 R CB 0.894 30.974 30.300 -0.366 0.000 1.147 141 R HN 0.738 nan 8.270 nan 0.000 0.447 142 E N 1.630 121.701 120.200 -0.216 0.000 2.529 142 E HA -0.018 4.332 4.350 -0.000 0.000 0.259 142 E C 0.662 177.196 176.600 -0.110 0.000 0.966 142 E CA 1.558 57.885 56.400 -0.123 0.000 0.937 142 E CB 0.406 30.040 29.700 -0.109 0.000 0.923 142 E HN 0.941 nan 8.360 nan 0.000 0.468 143 G N 3.518 112.274 108.800 -0.073 0.000 2.184 143 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 143 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 143 G C 0.157 175.024 174.900 -0.055 0.000 0.975 143 G CA 0.558 45.620 45.100 -0.062 0.000 0.642 143 G HN 0.568 nan 8.290 nan 0.000 0.536 144 E N -0.132 120.035 120.200 -0.056 0.000 2.171 144 E HA 0.703 5.052 4.350 -0.000 0.000 0.271 144 E C 1.446 178.025 176.600 -0.036 0.000 0.916 144 E CA -0.022 56.361 56.400 -0.028 0.000 0.774 144 E CB 1.142 30.834 29.700 -0.013 0.000 1.128 144 E HN 0.352 nan 8.360 nan 0.000 0.403 145 A N 4.290 127.072 122.820 -0.063 0.000 1.851 145 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 145 A C 0.269 177.663 177.584 -0.318 0.000 1.195 145 A CA 1.350 53.245 52.037 -0.238 0.000 0.622 145 A CB -0.540 18.226 19.000 -0.390 0.000 0.831 145 A HN 0.707 nan 8.150 nan 0.000 0.444 146 H N 0.005 119.110 119.070 0.059 0.000 2.476 146 H HA 0.535 5.091 4.556 -0.000 0.000 0.328 146 H C -0.749 174.647 175.328 0.113 0.000 1.073 146 H CA -0.753 55.348 56.048 0.088 0.000 1.229 146 H CB 0.745 30.558 29.762 0.086 0.000 1.432 146 H HN 0.335 nan 8.280 nan 0.000 0.477 147 E N 2.251 122.601 120.200 0.250 0.000 2.392 147 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 147 E C 0.022 176.755 176.600 0.220 0.000 1.024 147 E CA -0.088 56.454 56.400 0.236 0.000 0.903 147 E CB 0.619 30.526 29.700 0.346 0.000 0.963 147 E HN 0.449 nan 8.360 nan 0.000 0.432 148 R N 1.962 122.553 120.500 0.151 0.000 2.532 148 R HA 0.531 4.871 4.340 -0.000 0.000 0.272 148 R C 0.113 176.556 176.300 0.237 0.000 1.032 148 R CA -0.669 55.545 56.100 0.190 0.000 1.089 148 R CB 1.033 31.452 30.300 0.199 0.000 1.098 148 R HN 0.580 nan 8.270 nan 0.000 0.526 149 R N 1.275 121.939 120.500 0.274 0.000 2.740 149 R HA 0.631 4.971 4.340 -0.000 0.000 0.273 149 R C -1.524 174.823 176.300 0.080 0.000 0.998 149 R CA -0.830 55.356 56.100 0.143 0.000 0.900 149 R CB 1.465 31.718 30.300 -0.079 0.000 1.223 149 R HN 0.433 nan 8.270 nan 0.000 0.466 150 L N 1.683 122.854 121.223 -0.086 0.000 2.505 150 L HA 0.553 4.893 4.340 -0.000 0.000 0.259 150 L C -2.534 174.240 176.870 -0.160 0.000 0.952 150 L CA -2.418 52.281 54.840 -0.235 0.000 0.840 150 L CB 3.442 45.115 42.059 -0.643 0.000 1.358 150 L HN 0.632 nan 8.230 nan 0.000 0.409 151 P HA 0.158 nan 4.420 nan 0.000 0.275 151 P C -0.794 176.508 177.300 0.003 0.000 1.228 151 P CA -0.307 62.776 63.100 -0.029 0.000 0.786 151 P CB 1.035 32.752 31.700 0.029 0.000 0.927 152 A N 2.953 125.799 122.820 0.045 0.000 2.407 152 A HA 0.516 4.836 4.320 -0.000 0.000 0.248 152 A C 0.972 178.643 177.584 0.145 0.000 1.082 152 A CA 0.122 52.276 52.037 0.195 0.000 0.785 152 A CB -0.460 18.675 19.000 0.226 0.000 1.020 152 A HN 0.613 nan 8.150 nan 0.000 0.489 153 G N 1.349 110.230 108.800 0.135 0.000 2.503 153 G HA2 0.502 4.461 3.960 -0.000 0.000 0.257 153 G HA3 0.502 4.461 3.960 -0.000 0.000 0.257 153 G C -2.578 172.373 174.900 0.085 0.000 1.214 153 G CA -1.105 44.035 45.100 0.067 0.000 0.839 153 G HN 0.576 nan 8.290 nan 0.000 0.559 154 P HA 0.037 nan 4.420 nan 0.000 0.264 154 P C 0.102 177.332 177.300 -0.116 0.000 1.179 154 P CA -0.030 63.080 63.100 0.015 0.000 0.763 154 P CB 0.469 32.168 31.700 -0.002 0.000 0.806 155 K N 2.659 122.893 120.400 -0.277 0.000 2.466 155 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 155 K C -0.019 176.371 176.600 -0.350 0.000 1.048 155 K CA -0.189 55.678 56.287 -0.700 0.000 1.088 155 K CB -0.114 31.852 32.500 -0.891 0.000 0.884 155 K HN 0.309 nan 8.250 nan 0.000 0.478 156 V N 2.144 121.877 119.914 -0.302 0.000 2.306 156 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 156 V C -0.690 175.304 176.094 -0.166 0.000 1.404 156 V CA -1.042 61.155 62.300 -0.173 0.000 1.467 156 V CB -0.904 30.847 31.823 -0.119 0.000 1.459 156 V HN 0.978 nan 8.190 nan 0.000 0.518 157 N N 2.780 121.371 118.700 -0.182 0.000 2.537 157 N HA -0.184 4.555 4.740 -0.000 0.000 0.286 157 N C 1.167 176.600 175.510 -0.129 0.000 1.245 157 N CA 1.496 54.464 53.050 -0.135 0.000 0.704 157 N CB -1.095 37.343 38.487 -0.082 0.000 0.910 157 N HN 1.462 nan 8.380 nan 0.000 0.542 158 G N -0.568 108.130 108.800 -0.169 0.000 2.397 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.211 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.211 158 G C 0.128 174.958 174.900 -0.117 0.000 1.077 158 G CA 0.391 45.433 45.100 -0.095 0.000 0.649 158 G HN 0.640 nan 8.290 nan 0.000 0.511 159 T N 1.713 116.152 114.554 -0.192 0.000 2.829 159 T HA 0.664 5.013 4.350 -0.000 0.000 0.282 159 T C -0.985 173.557 174.700 -0.264 0.000 0.990 159 T CA -0.085 61.950 62.100 -0.107 0.000 1.028 159 T CB 1.286 70.130 68.868 -0.040 0.000 0.951 159 T HN 0.230 nan 8.240 nan 0.000 0.460 160 F N 2.527 122.531 119.950 0.090 0.000 2.467 160 F HA 0.568 5.095 4.527 -0.000 0.000 0.336 160 F C 0.374 176.298 175.800 0.206 0.000 1.123 160 F CA -0.794 57.292 58.000 0.143 0.000 0.964 160 F CB 1.758 40.852 39.000 0.158 0.000 1.136 160 F HN 0.438 nan 8.300 nan 0.000 0.447 161 Q N 2.629 122.592 119.800 0.272 0.000 2.435 161 Q HA 0.868 5.208 4.340 -0.000 0.000 0.282 161 Q C -2.171 173.829 176.000 -0.000 0.000 1.020 161 Q CA -1.043 54.780 55.803 0.033 0.000 0.820 161 Q CB 2.538 31.245 28.738 -0.053 0.000 1.436 161 Q HN 0.784 nan 8.270 nan 0.000 0.395 162 A N 2.404 125.103 122.820 -0.201 0.000 2.371 162 A HA 0.630 4.950 4.320 -0.000 0.000 0.311 162 A C -1.539 175.887 177.584 -0.262 0.000 1.068 162 A CA -0.698 51.218 52.037 -0.202 0.000 0.744 162 A CB 1.508 20.399 19.000 -0.181 0.000 1.239 162 A HN 0.752 nan 8.150 nan 0.000 0.435 163 D N 1.834 122.066 120.400 -0.280 0.000 2.414 163 D HA 0.419 5.058 4.640 -0.000 0.000 0.232 163 D C -1.306 174.851 176.300 -0.238 0.000 1.070 163 D CA 0.382 54.278 54.000 -0.172 0.000 0.839 163 D CB 0.905 41.637 40.800 -0.114 0.000 1.079 163 D HN 0.314 nan 8.370 nan 0.000 0.521 164 F N 3.763 123.657 119.950 -0.093 0.000 2.390 164 F HA 0.259 4.786 4.527 -0.000 0.000 0.361 164 F C -1.687 174.065 175.800 -0.081 0.000 1.124 164 F CA -2.002 55.952 58.000 -0.076 0.000 1.149 164 F CB 1.139 40.090 39.000 -0.082 0.000 1.160 164 F HN 0.013 nan 8.300 nan 0.000 0.501 165 P HA 0.146 nan 4.420 nan 0.000 0.275 165 P C 0.269 177.600 177.300 0.051 0.000 1.227 165 P CA -0.105 63.018 63.100 0.039 0.000 0.781 165 P CB 1.452 33.160 31.700 0.014 0.000 0.906 166 L N 0.955 122.185 121.223 0.010 0.000 2.590 166 L HA 0.288 4.628 4.340 -0.000 0.000 0.227 166 L C 1.361 178.247 176.870 0.026 0.000 1.099 166 L CA 0.448 55.296 54.840 0.013 0.000 0.872 166 L CB -0.532 41.504 42.059 -0.038 0.000 1.088 166 L HN 0.685 nan 8.230 nan 0.000 0.479 167 G N 0.981 109.790 108.800 0.014 0.000 2.693 167 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 167 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 167 G C -2.738 172.165 174.900 0.005 0.000 1.354 167 G CA -1.012 44.095 45.100 0.012 0.000 0.873 167 G HN 0.022 nan 8.290 nan 0.000 0.562 168 P HA 0.464 nan 4.420 nan 0.000 0.267 168 P C 0.367 177.661 177.300 -0.011 0.000 1.209 168 P CA 0.759 63.855 63.100 -0.007 0.000 0.763 168 P CB 0.679 32.373 31.700 -0.009 0.000 0.816 169 A N 3.776 126.587 122.820 -0.014 0.000 2.567 169 A HA 0.213 4.533 4.320 -0.000 0.000 0.240 169 A C 1.015 178.565 177.584 -0.058 0.000 1.053 169 A CA 0.873 52.899 52.037 -0.017 0.000 0.755 169 A CB -0.519 18.474 19.000 -0.012 0.000 0.978 169 A HN 0.605 nan 8.150 nan 0.000 0.507 170 T N 1.497 115.999 114.554 -0.087 0.000 3.280 170 T HA 0.224 4.574 4.350 -0.000 0.000 0.256 170 T C 0.258 174.699 174.700 -0.432 0.000 0.995 170 T CA 0.647 62.582 62.100 -0.276 0.000 1.144 170 T CB -0.078 68.614 68.868 -0.294 0.000 1.140 170 T HN 0.786 nan 8.240 nan 0.000 0.423 171 H N -0.111 118.989 119.070 0.050 0.000 2.690 171 H HA 0.627 5.183 4.556 -0.000 0.000 0.368 171 H C 0.305 175.675 175.328 0.071 0.000 1.150 171 H CA -0.767 55.310 56.048 0.048 0.000 1.174 171 H CB 1.723 31.508 29.762 0.038 0.000 1.684 171 H HN 0.423 nan 8.280 nan 0.000 0.538 172 G N 0.317 109.230 108.800 0.189 0.000 2.588 172 G HA2 0.558 4.518 3.960 -0.000 0.000 0.281 172 G HA3 0.558 4.518 3.960 -0.000 0.000 0.281 172 G C -0.286 174.684 174.900 0.117 0.000 1.236 172 G CA 0.045 45.236 45.100 0.153 0.000 0.969 172 G HN 0.803 nan 8.290 nan 0.000 0.504 173 G N -2.287 106.569 108.800 0.095 0.000 2.466 173 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 173 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 173 G C -1.231 173.584 174.900 -0.141 0.000 1.460 173 G CA -0.482 44.544 45.100 -0.124 0.000 0.791 173 G HN 0.650 nan 8.290 nan 0.000 0.505 174 T N 1.117 115.511 114.554 -0.268 0.000 2.758 174 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 174 T C -1.163 173.385 174.700 -0.253 0.000 0.981 174 T CA 0.071 62.095 62.100 -0.126 0.000 0.965 174 T CB 0.481 69.305 68.868 -0.072 0.000 0.927 174 T HN 0.319 nan 8.240 nan 0.000 0.448 175 Y N 1.844 122.130 120.300 -0.022 0.000 2.487 175 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 175 Y C 0.792 176.657 175.900 -0.057 0.000 1.076 175 Y CA -1.173 56.904 58.100 -0.039 0.000 1.115 175 Y CB 1.570 39.991 38.460 -0.065 0.000 1.235 175 Y HN 0.391 nan 8.280 nan 0.000 0.468 176 R N 0.789 121.350 120.500 0.103 0.000 2.771 176 R HA 0.805 5.145 4.340 -0.000 0.000 0.274 176 R C -1.563 174.684 176.300 -0.087 0.000 0.987 176 R CA -0.740 55.333 56.100 -0.045 0.000 0.908 176 R CB 1.947 32.200 30.300 -0.079 0.000 1.213 176 R HN 0.907 nan 8.270 nan 0.000 0.468 177 c N -0.386 118.037 118.600 -0.293 0.000 2.994 177 c HA 0.884 5.453 4.570 -0.000 0.000 0.304 177 c C -1.379 172.443 174.090 -0.448 0.000 1.273 177 c CA -1.036 55.173 56.329 -0.199 0.000 1.537 177 c CB 0.916 43.358 42.510 -0.113 0.000 2.001 177 c HN 0.678 nan 8.230 nan 0.000 0.471 178 F N 0.459 120.384 119.950 -0.042 0.000 2.599 178 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 178 F C 0.639 176.274 175.800 -0.276 0.000 1.076 178 F CA -0.047 57.880 58.000 -0.121 0.000 0.937 178 F CB 2.051 40.977 39.000 -0.123 0.000 1.282 178 F HN 1.092 nan 8.300 nan 0.000 0.460 179 G N 0.045 108.559 108.800 -0.476 0.000 2.441 179 G HA2 0.664 4.624 3.960 -0.000 0.000 0.334 179 G HA3 0.664 4.624 3.960 -0.000 0.000 0.334 179 G C -1.169 173.181 174.900 -0.918 0.000 1.161 179 G CA -0.590 43.753 45.100 -1.261 0.000 0.935 179 G HN 0.874 nan 8.290 nan 0.000 0.488 180 S N -0.821 114.414 115.700 -0.775 0.000 2.625 180 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 180 S C -1.514 172.696 174.600 -0.650 0.000 1.161 180 S CA -0.866 57.073 58.200 -0.434 0.000 0.820 180 S CB 1.500 64.680 63.200 -0.033 0.000 1.137 180 S HN 0.383 nan 8.310 nan 0.000 0.470 181 F N 0.843 120.807 119.950 0.022 0.000 2.522 181 F HA 0.530 5.057 4.527 -0.000 0.000 0.324 181 F C 1.723 177.535 175.800 0.021 0.000 1.077 181 F CA -0.889 57.064 58.000 -0.079 0.000 0.944 181 F CB 0.918 39.864 39.000 -0.089 0.000 1.175 181 F HN 0.682 nan 8.300 nan 0.000 0.468 182 H N 0.331 119.520 119.070 0.198 0.000 2.426 182 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 182 H C 1.363 176.771 175.328 0.134 0.000 1.107 182 H CA 1.836 57.958 56.048 0.123 0.000 1.298 182 H CB -0.018 29.794 29.762 0.085 0.000 1.377 182 H HN 0.587 nan 8.280 nan 0.000 0.519 183 D N 0.438 121.005 120.400 0.278 0.000 2.178 183 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 183 D C 0.267 176.695 176.300 0.214 0.000 0.980 183 D CA 1.080 55.202 54.000 0.203 0.000 0.842 183 D CB 0.089 40.983 40.800 0.156 0.000 0.948 183 D HN 0.345 nan 8.370 nan 0.000 0.472 184 S N -0.124 115.733 115.700 0.262 0.000 2.389 184 S HA 0.274 4.744 4.470 -0.000 0.000 0.201 184 S C -2.088 172.671 174.600 0.265 0.000 1.422 184 S CA -1.066 57.295 58.200 0.269 0.000 1.216 184 S CB 2.170 65.553 63.200 0.305 0.000 1.130 184 S HN -0.099 nan 8.310 nan 0.000 0.465 185 P HA -0.067 nan 4.420 nan 0.000 0.228 185 P C -0.107 177.157 177.300 -0.061 0.000 1.151 185 P CA 0.929 64.059 63.100 0.050 0.000 0.770 185 P CB -0.257 31.368 31.700 -0.124 0.000 0.786 186 Y N -0.256 120.137 120.300 0.156 0.000 2.636 186 Y HA 0.323 4.872 4.550 -0.000 0.000 0.260 186 Y C 0.468 176.261 175.900 -0.178 0.000 1.177 186 Y CA -0.396 57.661 58.100 -0.072 0.000 1.209 186 Y CB 0.315 38.731 38.460 -0.074 0.000 1.166 186 Y HN -0.072 nan 8.280 nan 0.000 0.531 187 E N 0.298 120.603 120.200 0.175 0.000 2.182 187 E HA 0.222 4.572 4.350 -0.000 0.000 0.258 187 E C -1.300 175.579 176.600 0.465 0.000 0.879 187 E CA -0.601 55.915 56.400 0.193 0.000 0.754 187 E CB 1.163 31.021 29.700 0.263 0.000 1.162 187 E HN 0.106 nan 8.360 nan 0.000 0.419 188 W N 1.101 122.412 121.300 0.018 0.000 2.762 188 W HA 0.352 5.012 4.660 -0.000 0.000 0.355 188 W C 0.821 177.440 176.519 0.167 0.000 1.124 188 W CA -1.400 55.964 57.345 0.032 0.000 1.141 188 W CB 0.653 30.004 29.460 -0.182 0.000 1.432 188 W HN 0.392 nan 8.180 nan 0.000 0.586 189 S N 0.717 116.705 115.700 0.479 0.000 2.633 189 S HA 0.335 4.805 4.470 -0.000 0.000 0.257 189 S C 0.124 174.972 174.600 0.414 0.000 1.265 189 S CA -0.416 58.032 58.200 0.413 0.000 0.980 189 S CB 0.543 63.847 63.200 0.174 0.000 1.017 189 S HN 0.322 nan 8.310 nan 0.000 0.577 190 K N 0.686 121.253 120.400 0.279 0.000 2.258 190 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 190 K C 0.411 177.061 176.600 0.083 0.000 1.007 190 K CA -0.145 56.267 56.287 0.207 0.000 0.941 190 K CB 0.562 33.141 32.500 0.131 0.000 0.966 190 K HN 0.610 nan 8.250 nan 0.000 0.480 191 S N 1.187 116.851 115.700 -0.060 0.000 2.576 191 S HA 0.044 4.514 4.470 -0.000 0.000 0.276 191 S C 0.139 174.520 174.600 -0.366 0.000 1.339 191 S CA -0.714 57.101 58.200 -0.641 0.000 1.039 191 S CB 0.387 63.343 63.200 -0.408 0.000 0.902 191 S HN 0.606 nan 8.310 nan 0.000 0.516 192 S N 3.757 119.199 115.700 -0.430 0.000 2.596 192 S HA 0.216 4.686 4.470 -0.000 0.000 0.260 192 S C -0.393 174.118 174.600 -0.148 0.000 1.336 192 S CA -0.715 57.365 58.200 -0.201 0.000 0.993 192 S CB 0.107 63.200 63.200 -0.178 0.000 0.923 192 S HN 0.759 nan 8.310 nan 0.000 0.567 193 D N 2.855 123.209 120.400 -0.077 0.000 2.414 193 D HA 0.266 4.906 4.640 -0.000 0.000 0.242 193 D C -2.016 174.256 176.300 -0.046 0.000 1.129 193 D CA -0.916 53.055 54.000 -0.047 0.000 0.885 193 D CB 0.227 41.013 40.800 -0.024 0.000 1.198 193 D HN 0.422 nan 8.370 nan 0.000 0.437 194 P HA 0.043 nan 4.420 nan 0.000 0.268 194 P C -0.516 176.792 177.300 0.013 0.000 1.205 194 P CA -0.474 62.621 63.100 -0.008 0.000 0.771 194 P CB 0.654 32.353 31.700 -0.003 0.000 0.858 195 L N 4.399 125.651 121.223 0.049 0.000 2.325 195 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 195 L C -1.077 175.862 176.870 0.116 0.000 1.004 195 L CA -1.045 53.834 54.840 0.064 0.000 0.823 195 L CB 1.067 43.156 42.059 0.050 0.000 1.236 195 L HN 0.171 nan 8.230 nan 0.000 0.415 196 L N 6.431 127.700 121.223 0.078 0.000 2.260 196 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 196 L C -0.854 176.078 176.870 0.103 0.000 1.057 196 L CA 0.092 54.983 54.840 0.086 0.000 0.811 196 L CB 1.235 43.322 42.059 0.046 0.000 1.184 196 L HN 0.443 nan 8.230 nan 0.000 0.429 197 V N 4.749 124.762 119.914 0.165 0.000 2.394 197 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 197 V C 0.170 176.330 176.094 0.110 0.000 1.031 197 V CA -0.297 62.086 62.300 0.138 0.000 0.881 197 V CB 1.503 33.447 31.823 0.202 0.000 0.982 197 V HN 0.886 nan 8.190 nan 0.000 0.451 198 S N 3.455 119.196 115.700 0.070 0.000 2.482 198 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 198 S C -0.631 173.997 174.600 0.046 0.000 1.091 198 S CA -0.504 57.730 58.200 0.057 0.000 1.057 198 S CB 1.875 65.099 63.200 0.039 0.000 1.031 198 S HN 0.449 nan 8.310 nan 0.000 0.485 199 V N 3.468 123.411 119.914 0.048 0.000 2.487 199 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 199 V C 0.447 176.553 176.094 0.020 0.000 1.028 199 V CA -0.721 61.595 62.300 0.027 0.000 0.860 199 V CB 1.700 33.534 31.823 0.018 0.000 0.991 199 V HN 1.021 nan 8.190 nan 0.000 0.427 200 T N 0.000 114.560 114.554 0.009 0.000 3.816 200 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 200 T CA 0.000 62.105 62.100 0.008 0.000 1.349 200 T CB 0.000 68.873 68.868 0.008 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658