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 1nu7_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 ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 6.103 126.054 119.914 0.061 0.000 2.439 17 V HA 0.457 4.578 4.120 0.002 0.000 0.282 17 V C 0.820 176.951 176.094 0.061 0.000 1.039 17 V CA -0.274 62.061 62.300 0.059 0.000 0.913 17 V CB 1.238 33.099 31.823 0.063 0.000 0.983 17 V HN 0.853 nan 8.190 nan 0.000 0.460 18 E N 1.511 121.740 120.200 0.048 0.000 2.694 18 E HA -0.170 4.181 4.350 0.002 0.000 0.272 18 E C 0.503 177.129 176.600 0.043 0.000 1.040 18 E CA 0.987 57.414 56.400 0.045 0.000 0.809 18 E CB -1.241 28.493 29.700 0.058 0.000 1.389 18 E HN 0.992 nan 8.360 nan 0.000 0.413 19 G N -0.089 108.728 108.800 0.030 0.000 2.671 19 G HA2 0.722 4.683 3.960 0.002 0.000 0.275 19 G HA3 0.722 4.683 3.960 0.002 0.000 0.275 19 G C -0.062 174.838 174.900 0.000 0.000 1.368 19 G CA 0.341 45.451 45.100 0.016 0.000 1.044 19 G HN 0.320 nan 8.290 nan 0.000 0.543 20 S N -1.283 114.408 115.700 -0.016 0.000 2.651 20 S HA 0.506 4.977 4.470 0.002 0.000 0.279 20 S C -1.520 173.053 174.600 -0.044 0.000 1.148 20 S CA -0.853 57.336 58.200 -0.019 0.000 0.837 20 S CB 1.911 65.106 63.200 -0.008 0.000 1.138 20 S HN 0.359 nan 8.310 nan 0.000 0.478 21 D N 1.692 122.071 120.400 -0.036 0.000 2.455 21 D HA 0.486 5.127 4.640 0.002 0.000 0.241 21 D C 0.562 176.838 176.300 -0.040 0.000 1.138 21 D CA 0.504 54.473 54.000 -0.051 0.000 0.877 21 D CB 0.719 41.510 40.800 -0.015 0.000 1.187 21 D HN 0.855 nan 8.370 nan 0.000 0.451 22 A N 2.821 125.599 122.820 -0.070 0.000 2.366 22 A HA 0.188 4.510 4.320 0.002 0.000 0.249 22 A C 0.510 178.143 177.584 0.082 0.000 1.084 22 A CA -0.336 51.678 52.037 -0.039 0.000 0.794 22 A CB 0.293 19.230 19.000 -0.105 0.000 1.034 22 A HN 0.556 nan 8.150 nan 0.000 0.491 23 E N 0.154 120.365 120.200 0.018 0.000 2.349 23 E HA 0.316 4.667 4.350 0.002 0.000 0.265 23 E C -0.619 175.968 176.600 -0.021 0.000 1.064 23 E CA -0.221 56.184 56.400 0.007 0.000 0.886 23 E CB 0.776 30.453 29.700 -0.039 0.000 1.036 23 E HN 0.534 nan 8.360 nan 0.000 0.413 24 I N 2.086 122.571 120.570 -0.142 0.000 2.668 24 I HA -0.022 4.150 4.170 0.002 0.000 0.285 24 I C 1.389 177.430 176.117 -0.127 0.000 1.168 24 I CA 1.016 62.152 61.300 -0.274 0.000 1.424 24 I CB 0.047 37.862 38.000 -0.308 0.000 1.377 24 I HN 0.877 nan 8.210 nan 0.000 0.560 25 G N 5.295 114.048 108.800 -0.079 0.000 2.159 25 G HA2 -0.346 3.615 3.960 0.002 0.000 0.256 25 G HA3 -0.346 3.615 3.960 0.002 0.000 0.256 25 G C 0.854 175.581 174.900 -0.289 0.000 0.977 25 G CA 0.525 45.524 45.100 -0.168 0.000 0.652 25 G HN 0.799 nan 8.290 nan 0.000 0.531 26 M N -0.980 118.460 119.600 -0.266 0.000 2.492 26 M HA 0.440 4.921 4.480 0.002 0.000 0.262 26 M C 1.207 177.135 176.300 -0.621 0.000 1.090 26 M CA 1.976 57.057 55.300 -0.364 0.000 1.110 26 M CB 0.401 32.852 32.600 -0.248 0.000 1.407 26 M HN 0.384 nan 8.290 nan 0.000 0.470 27 S N 1.886 117.200 115.700 -0.643 0.000 2.204 27 S HA 0.364 4.835 4.470 0.002 0.000 0.178 27 S C -1.894 172.103 174.600 -1.005 0.000 1.493 27 S CA -1.374 56.224 58.200 -1.004 0.000 1.266 27 S CB 0.533 63.393 63.200 -0.566 0.000 1.232 27 S HN 0.257 nan 8.310 nan 0.000 0.406 28 P HA -0.028 nan 4.420 nan 0.000 0.226 28 P C 0.566 177.690 177.300 -0.294 0.000 1.146 28 P CA 0.658 63.440 63.100 -0.531 0.000 0.773 28 P CB -0.317 31.137 31.700 -0.409 0.000 0.772 29 W N -1.200 120.105 121.300 0.008 0.000 3.278 29 W HA 0.485 5.146 4.660 0.002 0.000 0.308 29 W C 0.512 177.076 176.519 0.075 0.000 1.253 29 W CA -0.805 56.561 57.345 0.034 0.000 1.759 29 W CB -1.361 28.109 29.460 0.017 0.000 1.093 29 W HN -0.168 nan 8.180 nan 0.000 0.648 30 Q N 2.093 121.918 119.800 0.042 0.000 2.311 30 Q HA 0.328 4.669 4.340 0.002 0.000 0.272 30 Q C -0.698 175.451 176.000 0.249 0.000 1.012 30 Q CA 0.280 56.179 55.803 0.161 0.000 0.891 30 Q CB 0.919 29.689 28.738 0.052 0.000 1.201 30 Q HN 0.126 nan 8.270 nan 0.000 0.391 31 V N 5.146 125.231 119.914 0.284 0.000 2.735 31 V HA 0.463 4.584 4.120 0.002 0.000 0.310 31 V C -0.342 175.909 176.094 0.262 0.000 1.061 31 V CA -0.815 61.632 62.300 0.245 0.000 0.913 31 V CB 2.069 34.016 31.823 0.206 0.000 1.005 31 V HN 0.844 nan 8.190 nan 0.000 0.428 32 M N 4.296 124.001 119.600 0.175 0.000 2.238 32 M HA 0.479 4.960 4.480 0.002 0.000 0.350 32 M C -1.059 175.329 176.300 0.147 0.000 1.138 32 M CA -0.726 54.657 55.300 0.139 0.000 1.040 32 M CB 1.627 34.204 32.600 -0.037 0.000 1.639 32 M HN 0.429 nan 8.290 nan 0.000 0.451 33 L N 4.427 125.745 121.223 0.158 0.000 2.257 33 L HA 0.482 4.823 4.340 0.002 0.000 0.290 33 L C -1.682 175.293 176.870 0.174 0.000 1.044 33 L CA 0.118 55.041 54.840 0.138 0.000 0.810 33 L CB 0.287 42.401 42.059 0.091 0.000 1.193 33 L HN 0.491 nan 8.230 nan 0.000 0.425 34 F N 5.175 125.120 119.950 -0.009 0.000 2.426 34 F HA 0.565 5.093 4.527 0.002 0.000 0.348 34 F C 0.545 176.332 175.800 -0.021 0.000 1.124 34 F CA -0.622 57.364 58.000 -0.024 0.000 1.008 34 F CB 1.005 39.983 39.000 -0.036 0.000 1.139 34 F HN 0.662 nan 8.300 nan 0.000 0.452 35 R N 2.434 122.734 120.500 -0.334 0.000 2.811 35 R HA 0.456 4.798 4.340 0.002 0.000 0.237 35 R C -0.335 175.853 176.300 -0.187 0.000 1.231 35 R CA 0.006 55.981 56.100 -0.209 0.000 1.070 35 R CB 0.208 30.372 30.300 -0.227 0.000 1.126 35 R HN 0.632 nan 8.270 nan 0.000 0.540 36 S N 1.211 116.890 115.700 -0.036 0.000 2.528 36 S HA 0.315 4.786 4.470 0.002 0.000 0.277 36 S C -1.931 172.635 174.600 -0.057 0.000 1.297 36 S CA -1.256 56.920 58.200 -0.040 0.000 1.052 36 S CB 0.574 63.764 63.200 -0.015 0.000 0.917 36 S HN 0.581 nan 8.310 nan 0.000 0.492 37 P HA 0.110 nan 4.420 nan 0.000 0.271 37 P C -0.461 176.769 177.300 -0.117 0.000 1.216 37 P CA -0.295 62.765 63.100 -0.066 0.000 0.776 37 P CB 0.318 31.982 31.700 -0.059 0.000 0.881 38 Q N 1.454 121.199 119.800 -0.091 0.000 2.304 38 Q HA -0.012 4.329 4.340 0.002 0.000 0.315 38 Q C 0.187 175.956 176.000 -0.385 0.000 1.075 38 Q CA 1.254 56.947 55.803 -0.183 0.000 0.988 38 Q CB 0.281 29.064 28.738 0.076 0.000 1.146 38 Q HN 0.483 nan 8.270 nan 0.000 0.383 39 E N 2.894 122.571 120.200 -0.871 0.000 2.481 39 E HA 0.153 4.504 4.350 0.002 0.000 0.301 39 E C -1.759 174.367 176.600 -0.790 0.000 0.948 39 E CA -0.454 55.576 56.400 -0.617 0.000 0.804 39 E CB 1.101 30.603 29.700 -0.330 0.000 1.265 39 E HN 0.583 nan 8.360 nan 0.000 0.406 40 L N 6.648 127.641 121.223 -0.384 0.000 2.456 40 L HA 0.195 4.536 4.340 0.002 0.000 0.277 40 L C 0.205 177.028 176.870 -0.078 0.000 1.124 40 L CA 0.035 54.812 54.840 -0.103 0.000 0.880 40 L CB 0.232 42.329 42.059 0.064 0.000 1.192 40 L HN 0.797 nan 8.230 nan 0.000 0.463 41 L N 4.762 125.948 121.223 -0.062 0.000 2.145 41 L HA 0.142 4.483 4.340 0.002 0.000 0.201 41 L C 0.539 177.429 176.870 0.033 0.000 1.075 41 L CA 0.310 55.132 54.840 -0.029 0.000 0.773 41 L CB 0.130 42.161 42.059 -0.046 0.000 0.936 41 L HN 0.615 nan 8.230 nan 0.000 0.451 42 c N -2.221 116.421 118.600 0.069 0.000 3.284 42 c HA 0.639 5.210 4.570 0.002 0.000 0.348 42 c C 0.335 174.518 174.090 0.153 0.000 1.448 42 c CA -0.926 55.459 56.329 0.093 0.000 1.223 42 c CB 1.016 43.545 42.510 0.031 0.000 1.588 42 c HN 0.414 nan 8.230 nan 0.000 0.451 43 G N -0.198 108.704 108.800 0.171 0.000 2.613 43 G HA2 0.932 4.893 3.960 0.002 0.000 0.303 43 G HA3 0.932 4.893 3.960 0.002 0.000 0.303 43 G C -0.777 174.233 174.900 0.183 0.000 1.312 43 G CA 0.320 45.555 45.100 0.226 0.000 1.036 43 G HN 1.669 nan 8.290 nan 0.000 0.513 44 A N -1.192 121.754 122.820 0.210 0.000 2.467 44 A HA 0.841 5.162 4.320 0.002 0.000 0.301 44 A C -0.528 177.197 177.584 0.234 0.000 1.126 44 A CA 0.206 52.361 52.037 0.197 0.000 0.632 44 A CB 0.921 20.028 19.000 0.177 0.000 1.331 44 A HN 2.133 nan 8.150 nan 0.000 0.482 45 S N -0.350 115.490 115.700 0.235 0.000 2.546 45 S HA 0.703 5.174 4.470 0.002 0.000 0.274 45 S C -1.085 173.666 174.600 0.250 0.000 1.121 45 S CA -0.652 57.710 58.200 0.270 0.000 0.887 45 S CB 1.514 64.869 63.200 0.260 0.000 1.094 45 S HN 1.152 nan 8.310 nan 0.000 0.474 46 L N 3.537 124.926 121.223 0.277 0.000 2.283 46 L HA 0.436 4.777 4.340 0.002 0.000 0.287 46 L C 0.522 177.510 176.870 0.197 0.000 1.073 46 L CA -0.499 54.488 54.840 0.245 0.000 0.822 46 L CB 0.723 42.929 42.059 0.245 0.000 1.186 46 L HN 0.963 nan 8.230 nan 0.000 0.436 47 I N 1.143 121.828 120.570 0.191 0.000 4.018 47 I HA 0.247 4.418 4.170 0.002 0.000 0.337 47 I C 0.329 176.537 176.117 0.150 0.000 1.327 47 I CA -0.096 61.281 61.300 0.129 0.000 1.100 47 I CB 0.429 38.499 38.000 0.117 0.000 1.025 47 I HN 0.548 nan 8.210 nan 0.000 0.396 48 S N 0.386 116.227 115.700 0.235 0.000 2.663 48 S HA 0.098 4.569 4.470 0.002 0.000 0.264 48 S C -0.182 174.655 174.600 0.396 0.000 1.112 48 S CA -0.043 58.343 58.200 0.310 0.000 0.823 48 S CB 0.630 64.019 63.200 0.315 0.000 1.111 48 S HN 0.272 nan 8.310 nan 0.000 0.476 49 D N -0.263 120.368 120.400 0.385 0.000 2.371 49 D HA 0.063 4.704 4.640 0.002 0.000 0.221 49 D C 1.108 177.467 176.300 0.098 0.000 0.986 49 D CA 0.652 54.774 54.000 0.204 0.000 0.899 49 D CB -0.093 40.618 40.800 -0.148 0.000 0.902 49 D HN 0.441 nan 8.370 nan 0.000 0.530 50 R N -1.572 118.993 120.500 0.109 0.000 2.521 50 R HA 0.259 4.600 4.340 0.002 0.000 0.289 50 R C -1.147 174.972 176.300 -0.302 0.000 0.936 50 R CA -0.239 55.788 56.100 -0.123 0.000 1.089 50 R CB 0.226 30.407 30.300 -0.200 0.000 1.348 50 R HN 0.048 nan 8.270 nan 0.000 0.536 51 W N -0.236 121.123 121.300 0.097 0.000 2.736 51 W HA 0.642 5.303 4.660 0.001 0.000 0.335 51 W C -0.919 175.667 176.519 0.112 0.000 1.059 51 W CA -0.854 56.547 57.345 0.094 0.000 1.226 51 W CB 2.043 31.542 29.460 0.065 0.000 1.416 51 W HN -0.396 nan 8.180 nan 0.000 0.505 52 V N 4.262 124.406 119.914 0.384 0.000 2.588 52 V HA 0.424 4.546 4.120 0.002 0.000 0.304 52 V C -0.973 175.297 176.094 0.294 0.000 1.042 52 V CA -1.043 61.428 62.300 0.284 0.000 0.877 52 V CB 1.659 33.606 31.823 0.207 0.000 0.996 52 V HN 0.357 nan 8.190 nan 0.000 0.425 53 L N 4.261 125.635 121.223 0.252 0.000 2.309 53 L HA 0.883 5.225 4.340 0.002 0.000 0.282 53 L C 0.032 177.025 176.870 0.205 0.000 1.036 53 L CA 0.991 55.974 54.840 0.239 0.000 0.806 53 L CB 1.824 44.014 42.059 0.218 0.000 1.220 53 L HN 0.865 nan 8.230 nan 0.000 0.429 54 T N 2.666 117.331 114.554 0.185 0.000 2.645 54 T HA 0.818 5.169 4.350 0.002 0.000 0.300 54 T C -1.386 173.363 174.700 0.081 0.000 1.210 54 T CA -0.034 62.142 62.100 0.127 0.000 1.034 54 T CB 1.141 70.067 68.868 0.095 0.000 1.537 54 T HN 0.858 nan 8.240 nan 0.000 0.492 55 A N 0.457 123.276 122.820 -0.002 0.000 2.304 55 A HA 0.751 5.073 4.320 0.002 0.000 0.301 55 A C 1.414 178.885 177.584 -0.190 0.000 1.132 55 A CA 0.240 52.235 52.037 -0.070 0.000 0.819 55 A CB 0.447 19.383 19.000 -0.107 0.000 1.094 55 A HN 1.155 nan 8.150 nan 0.000 0.492 56 A N 1.063 123.709 122.820 -0.290 0.000 1.902 56 A HA -0.151 4.170 4.320 0.002 0.000 0.217 56 A C 1.815 179.159 177.584 -0.401 0.000 1.181 56 A CA 1.778 53.511 52.037 -0.506 0.000 0.623 56 A CB -1.075 17.209 19.000 -1.193 0.000 0.818 56 A HN 1.117 nan 8.150 nan 0.000 0.443 57 H N -1.439 117.500 119.070 -0.219 0.000 2.543 57 H HA -0.100 4.457 4.556 0.002 0.000 0.286 57 H C 1.688 177.034 175.328 0.030 0.000 1.037 57 H CA 1.431 57.520 56.048 0.069 0.000 1.250 57 H CB -0.720 29.157 29.762 0.192 0.000 1.373 57 H HN 0.425 nan 8.280 nan 0.000 0.580 58 c N 1.064 119.391 118.600 -0.454 0.000 2.468 58 c HA 0.219 4.791 4.570 0.002 0.000 0.277 58 c C 1.450 175.478 174.090 -0.104 0.000 1.400 58 c CA -0.189 55.978 56.329 -0.271 0.000 1.770 58 c CB -0.739 41.620 42.510 -0.252 0.000 1.905 58 c HN 0.333 nan 8.230 nan 0.000 0.519 59 L N 0.183 121.353 121.223 -0.088 0.000 2.331 59 L HA 0.463 4.805 4.340 0.002 0.000 0.268 59 L C 0.695 177.547 176.870 -0.029 0.000 1.015 59 L CA -0.162 54.650 54.840 -0.047 0.000 0.807 59 L CB 1.199 43.236 42.059 -0.037 0.000 1.293 59 L HN 0.100 nan 8.230 nan 0.000 0.451 60 T N -3.543 110.989 114.554 -0.037 0.000 2.923 60 T HA 0.278 4.629 4.350 0.002 0.000 0.281 60 T C 0.737 175.413 174.700 -0.039 0.000 0.995 60 T CA -0.636 61.439 62.100 -0.042 0.000 0.985 60 T CB 1.346 70.189 68.868 -0.041 0.000 1.114 60 T HN 0.524 nan 8.240 nan 0.000 0.548 61 E N 0.676 120.846 120.200 -0.050 0.000 2.097 61 E HA -0.139 4.212 4.350 0.002 0.000 0.196 61 E C 1.956 178.539 176.600 -0.029 0.000 1.000 61 E CA 1.545 57.918 56.400 -0.045 0.000 0.804 61 E CB -0.321 29.341 29.700 -0.063 0.000 0.740 61 E HN 0.594 nan 8.360 nan 0.000 0.454 62 N N 0.887 119.570 118.700 -0.029 0.000 2.512 62 N HA -0.097 4.644 4.740 0.002 0.000 0.183 62 N C 0.379 175.881 175.510 -0.013 0.000 1.073 62 N CA 0.778 53.816 53.050 -0.020 0.000 0.911 62 N CB 0.073 38.546 38.487 -0.022 0.000 0.964 62 N HN 0.195 nan 8.380 nan 0.000 0.447 63 D N 0.745 121.135 120.400 -0.017 0.000 2.289 63 D HA 0.114 4.756 4.640 0.002 0.000 0.207 63 D C 0.816 177.114 176.300 -0.003 0.000 0.966 63 D CA 0.511 54.501 54.000 -0.017 0.000 0.868 63 D CB 0.536 41.319 40.800 -0.027 0.000 0.943 63 D HN 0.245 nan 8.370 nan 0.000 0.514 64 L N -0.267 120.961 121.223 0.009 0.000 2.279 64 L HA 0.522 4.864 4.340 0.002 0.000 0.262 64 L C -0.692 176.215 176.870 0.061 0.000 1.019 64 L CA -1.021 53.841 54.840 0.038 0.000 0.823 64 L CB 1.611 43.688 42.059 0.029 0.000 1.358 64 L HN -0.264 nan 8.230 nan 0.000 0.432 65 L N 0.299 121.587 121.223 0.109 0.000 2.341 65 L HA 0.718 5.059 4.340 0.002 0.000 0.254 65 L C -0.831 176.103 176.870 0.107 0.000 1.040 65 L CA -0.625 54.273 54.840 0.097 0.000 0.837 65 L CB 2.418 44.545 42.059 0.114 0.000 1.425 65 L HN 0.211 nan 8.230 nan 0.000 0.414 66 V N 1.627 121.581 119.914 0.067 0.000 2.709 66 V HA 0.621 4.742 4.120 0.002 0.000 0.308 66 V C -0.846 175.268 176.094 0.033 0.000 1.062 66 V CA -0.680 61.662 62.300 0.071 0.000 0.901 66 V CB 2.334 34.200 31.823 0.072 0.000 1.003 66 V HN 0.661 nan 8.190 nan 0.000 0.425 67 R N 5.817 126.328 120.500 0.017 0.000 2.439 67 R HA 0.734 5.075 4.340 0.002 0.000 0.310 67 R C -1.294 175.014 176.300 0.015 0.000 0.955 67 R CA -0.536 55.543 56.100 -0.036 0.000 0.853 67 R CB 2.086 32.292 30.300 -0.156 0.000 1.171 67 R HN 0.551 nan 8.270 nan 0.000 0.449 68 I N 0.338 120.927 120.570 0.033 0.000 2.646 68 I HA 0.440 4.612 4.170 0.002 0.000 0.299 68 I C 0.947 177.105 176.117 0.069 0.000 1.036 68 I CA -0.707 60.643 61.300 0.083 0.000 1.074 68 I CB 2.173 40.239 38.000 0.111 0.000 1.258 68 I HN 0.896 nan 8.210 nan 0.000 0.430 69 G N 3.071 111.935 108.800 0.107 0.000 2.143 69 G HA2 -0.224 3.737 3.960 0.002 0.000 0.249 69 G HA3 -0.224 3.737 3.960 0.002 0.000 0.249 69 G C 0.117 175.070 174.900 0.088 0.000 0.981 69 G CA -0.263 44.902 45.100 0.108 0.000 0.665 69 G HN 0.591 nan 8.290 nan 0.000 0.528 70 K N -0.876 119.598 120.400 0.122 0.000 2.185 70 K HA 0.529 4.850 4.320 0.002 0.000 0.271 70 K C 0.827 177.662 176.600 0.393 0.000 1.013 70 K CA -0.294 56.073 56.287 0.132 0.000 0.943 70 K CB 1.099 33.553 32.500 -0.077 0.000 0.998 70 K HN 0.336 nan 8.250 nan 0.000 0.468 71 H N 0.077 119.270 119.070 0.206 0.000 2.247 71 H HA 0.138 4.695 4.556 0.002 0.000 0.267 71 H C -0.025 175.529 175.328 0.377 0.000 0.952 71 H CA 0.473 56.675 56.048 0.257 0.000 1.250 71 H CB 0.512 30.326 29.762 0.085 0.000 1.441 71 H HN 0.440 nan 8.280 nan 0.000 0.553 72 S N 0.413 116.202 115.700 0.148 0.000 2.508 72 S HA 0.211 4.682 4.470 0.002 0.000 0.284 72 S C 1.079 175.659 174.600 -0.034 0.000 1.192 72 S CA -0.653 57.593 58.200 0.077 0.000 1.070 72 S CB 1.014 64.242 63.200 0.046 0.000 1.004 72 S HN 0.551 nan 8.310 nan 0.000 0.493 73 R N 2.440 122.883 120.500 -0.095 0.000 2.240 73 R HA -0.020 4.321 4.340 0.002 0.000 0.203 73 R C 1.577 177.792 176.300 -0.141 0.000 1.011 73 R CA 1.640 57.545 56.100 -0.324 0.000 1.007 73 R CB -0.571 29.467 30.300 -0.437 0.000 0.911 73 R HN 0.806 nan 8.270 nan 0.000 0.468 74 T N -2.011 112.511 114.554 -0.052 0.000 3.067 74 T HA 0.179 4.530 4.350 0.002 0.000 0.261 74 T C 0.748 175.439 174.700 -0.016 0.000 1.110 74 T CA 0.015 62.104 62.100 -0.019 0.000 1.113 74 T CB 0.111 68.984 68.868 0.008 0.000 0.917 74 T HN -0.029 nan 8.240 nan 0.000 0.499 75 R N -0.633 119.850 120.500 -0.028 0.000 2.836 75 R HA 0.470 4.812 4.340 0.002 0.000 0.269 75 R C -0.789 175.507 176.300 -0.006 0.000 1.010 75 R CA -0.974 55.124 56.100 -0.003 0.000 0.930 75 R CB 1.017 31.319 30.300 0.003 0.000 1.218 75 R HN 0.215 nan 8.270 nan 0.000 0.473 76 Y N 0.935 121.174 120.300 -0.101 0.000 2.697 76 Y HA 0.108 4.659 4.550 0.002 0.000 0.471 76 Y C 1.484 177.326 175.900 -0.096 0.000 1.418 76 Y CA 0.826 58.853 58.100 -0.120 0.000 2.076 76 Y CB 0.435 38.830 38.460 -0.107 0.000 1.805 76 Y HN 0.639 nan 8.280 nan 0.000 0.660 77 R N -1.378 118.724 120.500 -0.663 0.000 4.379 77 R HA 0.158 4.499 4.340 0.002 0.000 0.112 77 R C 1.339 177.479 176.300 -0.267 0.000 0.659 77 R CA 0.426 56.278 56.100 -0.414 0.000 1.167 77 R CB -0.145 30.077 30.300 -0.129 0.000 1.572 77 R HN 0.586 nan 8.270 nan 0.000 0.426 78 N N 1.339 119.905 118.700 -0.224 0.000 2.515 78 N HA 0.009 4.750 4.740 0.002 0.000 0.185 78 N C 1.386 176.764 175.510 -0.221 0.000 1.109 78 N CA 1.472 54.417 53.050 -0.176 0.000 0.903 78 N CB 0.647 39.043 38.487 -0.151 0.000 0.969 78 N HN 0.534 nan 8.380 nan 0.000 0.450 79 I N -3.485 116.904 120.570 -0.303 0.000 4.916 79 I HA 0.302 4.474 4.170 0.002 0.000 0.335 79 I C 0.471 176.476 176.117 -0.188 0.000 1.274 79 I CA -0.318 60.791 61.300 -0.318 0.000 1.365 79 I CB 0.382 37.964 38.000 -0.696 0.000 1.395 79 I HN -0.253 nan 8.210 nan 0.000 0.485 80 E N 3.264 123.315 120.200 -0.249 0.000 2.366 80 E HA 0.239 4.590 4.350 0.002 0.000 0.266 80 E C -0.642 175.900 176.600 -0.097 0.000 1.051 80 E CA -0.427 55.854 56.400 -0.198 0.000 0.884 80 E CB 0.801 30.283 29.700 -0.364 0.000 1.006 80 E HN 0.027 nan 8.360 nan 0.000 0.417 81 K N 4.808 125.193 120.400 -0.026 0.000 2.541 81 K HA 0.296 4.617 4.320 0.002 0.000 0.250 81 K C -1.429 175.188 176.600 0.029 0.000 0.950 81 K CA -0.726 55.575 56.287 0.022 0.000 0.805 81 K CB 0.912 33.440 32.500 0.047 0.000 1.166 81 K HN 0.484 nan 8.250 nan 0.000 0.430 82 I N 2.456 123.051 120.570 0.041 0.000 2.359 82 I HA 0.366 4.537 4.170 0.002 0.000 0.294 82 I C -0.003 176.124 176.117 0.017 0.000 0.987 82 I CA -0.560 60.753 61.300 0.021 0.000 1.225 82 I CB 1.498 39.509 38.000 0.018 0.000 1.366 82 I HN 0.391 nan 8.210 nan 0.000 0.466 83 S N 6.415 122.125 115.700 0.015 0.000 2.538 83 S HA 0.593 5.064 4.470 0.002 0.000 0.288 83 S C -0.120 174.483 174.600 0.004 0.000 1.108 83 S CA -0.769 57.436 58.200 0.009 0.000 0.971 83 S CB 2.220 65.428 63.200 0.013 0.000 1.041 83 S HN 0.390 nan 8.310 nan 0.000 0.483 84 M N 2.680 122.275 119.600 -0.008 0.000 2.228 84 M HA 0.379 4.861 4.480 0.002 0.000 0.326 84 M C -0.704 175.581 176.300 -0.024 0.000 1.122 84 M CA -0.482 54.811 55.300 -0.012 0.000 1.161 84 M CB -0.004 32.585 32.600 -0.019 0.000 1.437 84 M HN 0.343 nan 8.290 nan 0.000 0.465 85 L N 1.509 122.716 121.223 -0.026 0.000 2.307 85 L HA 0.262 4.604 4.340 0.002 0.000 0.282 85 L C 1.329 178.160 176.870 -0.065 0.000 1.051 85 L CA 0.300 55.113 54.840 -0.044 0.000 0.804 85 L CB 0.757 42.799 42.059 -0.029 0.000 1.197 85 L HN 0.799 nan 8.230 nan 0.000 0.431 86 E N 2.020 122.164 120.200 -0.093 0.000 2.102 86 E HA -0.001 4.350 4.350 0.002 0.000 0.190 86 E C 0.037 176.570 176.600 -0.113 0.000 0.971 86 E CA 0.706 57.050 56.400 -0.092 0.000 0.821 86 E CB 0.661 30.300 29.700 -0.102 0.000 0.777 86 E HN 0.284 nan 8.360 nan 0.000 0.460 87 K N 0.646 120.959 120.400 -0.144 0.000 2.557 87 K HA 0.277 4.598 4.320 0.002 0.000 0.261 87 K C -1.666 174.767 176.600 -0.278 0.000 0.932 87 K CA -0.703 55.421 56.287 -0.271 0.000 0.829 87 K CB 1.541 33.805 32.500 -0.394 0.000 1.358 87 K HN 0.017 nan 8.250 nan 0.000 0.430 88 I N 3.791 124.158 120.570 -0.338 0.000 2.359 88 I HA 0.330 4.501 4.170 0.002 0.000 0.294 88 I C -0.581 175.340 176.117 -0.326 0.000 0.987 88 I CA -0.670 60.527 61.300 -0.171 0.000 1.225 88 I CB 0.548 38.496 38.000 -0.087 0.000 1.366 88 I HN 0.424 nan 8.210 nan 0.000 0.466 89 Y N 6.206 126.587 120.300 0.135 0.000 2.426 89 Y HA 0.491 5.041 4.550 0.002 0.000 0.325 89 Y C 0.262 176.376 175.900 0.356 0.000 0.989 89 Y CA -0.446 57.767 58.100 0.189 0.000 1.284 89 Y CB 1.302 39.846 38.460 0.140 0.000 1.104 89 Y HN 0.343 nan 8.280 nan 0.000 0.481 90 I N 3.389 124.173 120.570 0.355 0.000 2.396 90 I HA 0.123 4.294 4.170 0.002 0.000 0.292 90 I C 0.515 176.751 176.117 0.198 0.000 0.999 90 I CA -0.809 60.629 61.300 0.231 0.000 1.310 90 I CB 0.713 38.794 38.000 0.135 0.000 1.404 90 I HN 0.575 nan 8.210 nan 0.000 0.496 91 H N 8.815 127.721 119.070 -0.272 0.000 3.070 91 H HA 0.022 4.579 4.556 0.002 0.000 0.313 91 H C -1.611 173.637 175.328 -0.133 0.000 0.997 91 H CA -1.046 54.613 56.048 -0.648 0.000 1.438 91 H CB 1.226 30.429 29.762 -0.931 0.000 1.455 91 H HN 0.366 nan 8.280 nan 0.000 0.575 92 P HA -0.087 nan 4.420 nan 0.000 0.222 92 P C 0.461 177.887 177.300 0.211 0.000 1.147 92 P CA 1.135 64.317 63.100 0.137 0.000 0.790 92 P CB 0.298 32.057 31.700 0.098 0.000 0.780 93 R N -1.195 119.536 120.500 0.385 0.000 2.633 93 R HA 0.129 4.470 4.340 0.002 0.000 0.348 93 R C 0.087 176.431 176.300 0.074 0.000 1.100 93 R CA -0.716 55.488 56.100 0.174 0.000 1.068 93 R CB -0.381 29.995 30.300 0.126 0.000 1.351 93 R HN 0.111 nan 8.270 nan 0.000 0.575 94 Y N 1.921 122.228 120.300 0.011 0.000 2.677 94 Y HA 0.005 4.557 4.550 0.002 0.000 0.335 94 Y C -0.003 175.883 175.900 -0.024 0.000 1.162 94 Y CA -0.810 57.274 58.100 -0.027 0.000 1.483 94 Y CB 0.080 38.585 38.460 0.075 0.000 1.209 94 Y HN -0.073 nan 8.280 nan 0.000 0.528 95 N N 8.639 127.209 118.700 -0.215 0.000 3.034 95 N HA 0.000 4.742 4.740 0.002 0.000 0.265 95 N C -0.074 175.083 175.510 -0.589 0.000 1.166 95 N CA -0.467 52.319 53.050 -0.440 0.000 1.081 95 N CB -0.273 38.046 38.487 -0.280 0.000 1.378 95 N HN 0.841 nan 8.380 nan 0.000 0.520 96 W N 3.160 123.946 121.300 -0.858 0.000 2.888 96 W HA 0.122 4.783 4.660 0.001 0.000 0.412 96 W C 0.858 177.168 176.519 -0.348 0.000 0.916 96 W CA -0.551 56.388 57.345 -0.678 0.000 2.070 96 W CB -0.882 28.129 29.460 -0.748 0.000 0.838 96 W HN 0.518 nan 8.180 nan 0.000 0.717 97 E N 3.111 123.092 120.200 -0.365 0.000 2.430 97 E HA -0.390 3.962 4.350 0.002 0.000 0.243 97 E C 0.954 177.368 176.600 -0.311 0.000 1.111 97 E CA 3.230 59.455 56.400 -0.292 0.000 1.097 97 E CB -0.234 29.303 29.700 -0.272 0.000 0.941 97 E HN 0.502 nan 8.360 nan 0.000 0.473 98 N N -1.665 116.836 118.700 -0.332 0.000 2.162 98 N HA 0.072 4.813 4.740 0.002 0.000 0.232 98 N C -0.051 175.200 175.510 -0.431 0.000 1.361 98 N CA 0.406 53.184 53.050 -0.453 0.000 0.786 98 N CB -0.240 38.038 38.487 -0.350 0.000 1.290 98 N HN 0.297 nan 8.380 nan 0.000 0.505 99 L N -0.252 120.819 121.223 -0.254 0.000 3.843 99 L HA -0.238 4.103 4.340 0.002 0.000 0.411 99 L C -0.517 176.407 176.870 0.089 0.000 1.205 99 L CA 0.855 55.690 54.840 -0.008 0.000 0.945 99 L CB -1.553 40.495 42.059 -0.020 0.000 1.929 99 L HN 0.302 nan 8.230 nan 0.000 0.934 100 D N 1.662 122.058 120.400 -0.006 0.000 2.458 100 D HA 0.181 4.822 4.640 0.002 0.000 0.243 100 D C 0.931 177.250 176.300 0.031 0.000 1.146 100 D CA 0.431 54.440 54.000 0.014 0.000 0.877 100 D CB 0.417 41.184 40.800 -0.054 0.000 1.176 100 D HN 0.227 nan 8.370 nan 0.000 0.461 101 R N 1.916 122.410 120.500 -0.010 0.000 3.322 101 R HA -0.195 4.146 4.340 0.002 0.000 0.266 101 R C -0.790 175.490 176.300 -0.034 0.000 1.072 101 R CA 0.427 56.436 56.100 -0.152 0.000 0.715 101 R CB -1.836 28.169 30.300 -0.492 0.000 1.199 101 R HN 0.448 nan 8.270 nan 0.000 0.421 102 D N 1.526 121.974 120.400 0.079 0.000 2.498 102 D HA 0.345 4.987 4.640 0.002 0.000 0.229 102 D C -0.150 176.124 176.300 -0.044 0.000 1.188 102 D CA 0.187 54.215 54.000 0.047 0.000 1.028 102 D CB 0.134 41.077 40.800 0.240 0.000 1.087 102 D HN 0.405 nan 8.370 nan 0.000 0.510 103 I N 1.089 121.562 120.570 -0.163 0.000 2.841 103 I HA 0.679 4.851 4.170 0.002 0.000 0.298 103 I C -1.829 174.254 176.117 -0.055 0.000 1.304 103 I CA -0.602 60.665 61.300 -0.056 0.000 1.019 103 I CB 1.766 39.770 38.000 0.008 0.000 1.282 103 I HN 0.295 nan 8.210 nan 0.000 0.432 104 A N 6.753 129.659 122.820 0.142 0.000 2.606 104 A HA 0.823 5.144 4.320 0.002 0.000 0.293 104 A C -2.182 175.649 177.584 0.413 0.000 1.082 104 A CA -0.524 51.690 52.037 0.295 0.000 0.685 104 A CB 1.759 20.833 19.000 0.124 0.000 1.284 104 A HN 0.626 nan 8.150 nan 0.000 0.408 105 L N 0.799 122.334 121.223 0.520 0.000 2.354 105 L HA 0.741 5.083 4.340 0.002 0.000 0.269 105 L C -0.563 176.601 176.870 0.490 0.000 1.005 105 L CA -0.404 54.714 54.840 0.463 0.000 0.819 105 L CB 2.163 44.424 42.059 0.338 0.000 1.311 105 L HN 0.776 nan 8.230 nan 0.000 0.423 106 M N 3.119 122.990 119.600 0.452 0.000 2.204 106 M HA 0.368 4.849 4.480 0.002 0.000 0.293 106 M C -0.902 175.487 176.300 0.149 0.000 0.994 106 M CA -0.472 54.994 55.300 0.276 0.000 0.925 106 M CB 2.343 35.038 32.600 0.159 0.000 1.577 106 M HN 0.341 nan 8.290 nan 0.000 0.439 107 K N 4.367 124.700 120.400 -0.112 0.000 2.211 107 K HA 0.594 4.915 4.320 0.002 0.000 0.275 107 K C -1.107 175.280 176.600 -0.355 0.000 1.024 107 K CA -0.462 55.411 56.287 -0.690 0.000 0.887 107 K CB 0.938 32.842 32.500 -0.994 0.000 1.084 107 K HN 0.726 nan 8.250 nan 0.000 0.463 108 L N 4.388 125.414 121.223 -0.328 0.000 2.436 108 L HA 0.122 4.464 4.340 0.002 0.000 0.265 108 L C 1.578 178.347 176.870 -0.169 0.000 1.168 108 L CA -0.666 54.071 54.840 -0.171 0.000 0.815 108 L CB 0.583 42.577 42.059 -0.109 0.000 1.109 108 L HN 0.672 nan 8.230 nan 0.000 0.462 109 K N 1.153 121.491 120.400 -0.104 0.000 2.057 109 K HA 0.003 4.324 4.320 0.002 0.000 0.207 109 K C 0.262 176.815 176.600 -0.078 0.000 1.049 109 K CA 1.463 57.701 56.287 -0.083 0.000 0.931 109 K CB 0.019 32.487 32.500 -0.054 0.000 0.714 109 K HN 0.511 nan 8.250 nan 0.000 0.440 110 K N 0.590 120.949 120.400 -0.069 0.000 2.340 110 K HA 0.333 4.654 4.320 0.002 0.000 0.244 110 K C -2.595 173.965 176.600 -0.067 0.000 0.973 110 K CA -2.068 54.183 56.287 -0.060 0.000 0.828 110 K CB 1.981 34.455 32.500 -0.042 0.000 1.226 110 K HN -0.098 nan 8.250 nan 0.000 0.437 111 P HA 0.045 nan 4.420 nan 0.000 0.274 111 P C -0.388 176.871 177.300 -0.067 0.000 1.231 111 P CA -0.450 62.606 63.100 -0.073 0.000 0.790 111 P CB 0.842 32.489 31.700 -0.087 0.000 0.951 112 V N -0.812 119.073 119.914 -0.048 0.000 2.617 112 V HA 0.778 4.899 4.120 0.002 0.000 0.298 112 V C 0.110 176.139 176.094 -0.109 0.000 1.048 112 V CA -1.206 61.082 62.300 -0.020 0.000 0.964 112 V CB 0.841 32.709 31.823 0.076 0.000 1.004 112 V HN 0.689 nan 8.190 nan 0.000 0.466 113 A N 3.580 126.361 122.820 -0.066 0.000 2.354 113 A HA 0.748 5.069 4.320 0.002 0.000 0.269 113 A C -0.322 177.306 177.584 0.073 0.000 1.109 113 A CA -0.367 51.600 52.037 -0.116 0.000 0.800 113 A CB -0.048 18.928 19.000 -0.040 0.000 1.045 113 A HN 0.687 nan 8.150 nan 0.000 0.489 114 F N 1.191 121.170 119.950 0.048 0.000 2.375 114 F HA 0.591 5.119 4.527 0.002 0.000 0.313 114 F C 1.303 177.159 175.800 0.092 0.000 1.176 114 F CA -0.084 57.960 58.000 0.073 0.000 1.142 114 F CB 0.898 39.933 39.000 0.060 0.000 1.275 114 F HN 0.819 nan 8.300 nan 0.000 0.544 115 S N -1.129 114.766 115.700 0.326 0.000 2.694 115 S HA 0.263 4.734 4.470 0.002 0.000 0.273 115 S C -0.156 174.494 174.600 0.082 0.000 1.180 115 S CA -0.757 57.560 58.200 0.194 0.000 0.864 115 S CB 0.920 64.246 63.200 0.211 0.000 1.198 115 S HN 0.306 nan 8.310 nan 0.000 0.499 116 D N 0.038 120.391 120.400 -0.079 0.000 2.263 116 D HA 0.066 4.707 4.640 0.002 0.000 0.208 116 D C 0.765 176.704 176.300 -0.602 0.000 0.971 116 D CA 1.539 55.288 54.000 -0.419 0.000 0.867 116 D CB -0.305 40.062 40.800 -0.722 0.000 0.929 116 D HN 0.588 nan 8.370 nan 0.000 0.492 117 Y N -0.752 119.541 120.300 -0.012 0.000 2.444 117 Y HA 0.366 4.918 4.550 0.002 0.000 0.249 117 Y C 0.695 176.587 175.900 -0.013 0.000 1.134 117 Y CA -0.212 57.865 58.100 -0.039 0.000 1.261 117 Y CB 0.948 39.388 38.460 -0.033 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.243 120.910 120.570 0.162 0.000 2.447 118 I HA 0.361 4.533 4.170 0.002 0.000 0.287 118 I C -1.240 174.961 176.117 0.139 0.000 1.023 118 I CA -0.542 60.857 61.300 0.165 0.000 1.083 118 I CB 1.706 39.844 38.000 0.231 0.000 1.245 118 I HN 0.048 nan 8.210 nan 0.000 0.434 119 H N 6.940 125.957 119.070 -0.088 0.000 3.112 119 H HA 0.405 4.963 4.556 0.002 0.000 0.347 119 H C -2.904 172.379 175.328 -0.075 0.000 1.188 119 H CA -0.920 54.956 56.048 -0.286 0.000 1.240 119 H CB 3.123 32.803 29.762 -0.137 0.000 1.920 119 H HN 0.210 nan 8.280 nan 0.000 0.535 120 P HA 0.164 nan 4.420 nan 0.000 0.277 120 P C -0.769 176.563 177.300 0.055 0.000 1.240 120 P CA -0.379 62.666 63.100 -0.090 0.000 0.798 120 P CB 1.994 33.555 31.700 -0.232 0.000 0.979 121 V N 2.297 122.130 119.914 -0.135 0.000 2.837 121 V HA 0.312 4.433 4.120 0.002 0.000 0.310 121 V C -0.189 175.689 176.094 -0.360 0.000 1.059 121 V CA -0.486 61.429 62.300 -0.642 0.000 1.004 121 V CB 1.356 32.456 31.823 -1.205 0.000 1.045 121 V HN 0.694 nan 8.190 nan 0.000 0.465 122 C N 5.246 124.285 119.300 -0.436 0.000 2.459 122 C HA 0.535 4.996 4.460 0.002 0.000 0.374 122 C C 0.169 175.072 174.990 -0.144 0.000 1.241 122 C CA -0.867 57.943 59.018 -0.348 0.000 2.352 122 C CB 0.118 27.409 27.740 -0.748 0.000 2.490 122 C HN 0.730 nan 8.230 nan 0.000 0.583 123 L N 4.251 125.493 121.223 0.033 0.000 2.343 123 L HA 0.489 4.830 4.340 0.002 0.000 0.275 123 L C -1.895 175.194 176.870 0.366 0.000 1.056 123 L CA -1.328 53.622 54.840 0.183 0.000 0.804 123 L CB 1.315 43.459 42.059 0.140 0.000 1.203 123 L HN 0.457 nan 8.230 nan 0.000 0.440 124 P HA 0.207 nan 4.420 nan 0.000 0.282 124 P C -1.646 175.818 177.300 0.273 0.000 1.259 124 P CA -0.539 62.741 63.100 0.300 0.000 0.826 124 P CB 1.369 33.152 31.700 0.138 0.000 1.064 125 D N -0.123 120.336 120.400 0.099 0.000 2.529 125 D HA 0.233 4.874 4.640 0.002 0.000 0.273 125 D C 1.468 177.560 176.300 -0.346 0.000 1.197 125 D CA -0.796 53.258 54.000 0.090 0.000 1.070 125 D CB 0.635 41.461 40.800 0.044 0.000 1.134 125 D HN 0.226 nan 8.370 nan 0.000 0.590 126 R N -0.397 119.795 120.500 -0.512 0.000 2.103 126 R HA -0.236 4.105 4.340 0.002 0.000 0.242 126 R C 1.817 177.737 176.300 -0.633 0.000 1.142 126 R CA 2.151 57.601 56.100 -1.084 0.000 0.960 126 R CB -0.197 29.870 30.300 -0.387 0.000 0.858 126 R HN 0.704 nan 8.270 nan 0.000 0.439 127 E N -0.408 119.585 120.200 -0.346 0.000 2.072 127 E HA -0.051 4.301 4.350 0.002 0.000 0.190 127 E C 0.171 176.610 176.600 -0.269 0.000 0.982 127 E CA 1.125 57.374 56.400 -0.252 0.000 0.803 127 E CB -0.525 29.077 29.700 -0.164 0.000 0.755 127 E HN -0.029 nan 8.360 nan 0.000 0.453 128 T N 2.002 116.374 114.554 -0.304 0.000 2.793 128 T HA 0.178 4.529 4.350 0.002 0.000 0.289 128 T C 0.285 174.805 174.700 -0.300 0.000 0.956 128 T CA 0.564 62.455 62.100 -0.349 0.000 1.177 128 T CB 0.406 68.953 68.868 -0.534 0.000 0.897 128 T HN 0.298 nan 8.240 nan 0.000 0.533 129 L N 2.625 123.785 121.223 -0.104 0.000 2.208 129 L HA -0.136 4.205 4.340 0.002 0.000 0.478 129 L C 0.729 177.531 176.870 -0.112 0.000 0.724 129 L CA 1.006 55.843 54.840 -0.005 0.000 2.975 129 L CB -1.089 40.931 42.059 -0.065 0.000 0.837 129 L HN 0.654 nan 8.230 nan 0.000 0.703 130 L N 1.795 122.858 121.223 -0.267 0.000 2.480 130 L HA 0.210 4.552 4.340 0.002 0.000 0.243 130 L C 0.419 177.030 176.870 -0.432 0.000 1.315 130 L CA 0.321 54.922 54.840 -0.399 0.000 1.231 130 L CB -0.225 41.539 42.059 -0.490 0.000 1.444 130 L HN 0.267 nan 8.230 nan 0.000 0.409 131 Q N 1.031 120.484 119.800 -0.579 0.000 2.365 131 Q HA 0.601 4.943 4.340 0.002 0.000 0.269 131 Q C -0.078 175.627 176.000 -0.492 0.000 1.061 131 Q CA -0.886 54.529 55.803 -0.648 0.000 0.816 131 Q CB 2.707 30.809 28.738 -1.059 0.000 1.325 131 Q HN 0.492 nan 8.270 nan 0.000 0.446 132 A N 0.850 123.480 122.820 -0.317 0.000 2.587 132 A HA 0.341 4.662 4.320 0.002 0.000 0.235 132 A C 1.235 178.755 177.584 -0.106 0.000 1.044 132 A CA 1.291 53.213 52.037 -0.191 0.000 0.754 132 A CB -0.677 18.233 19.000 -0.150 0.000 0.968 132 A HN 1.063 nan 8.150 nan 0.000 0.509 133 G N 0.758 109.545 108.800 -0.021 0.000 2.358 133 G HA2 -0.236 3.725 3.960 0.002 0.000 0.224 133 G HA3 -0.236 3.725 3.960 0.002 0.000 0.224 133 G C 0.184 175.203 174.900 0.198 0.000 1.073 133 G CA 0.313 45.464 45.100 0.086 0.000 0.635 133 G HN 0.865 nan 8.290 nan 0.000 0.509 134 Y N 2.426 122.684 120.300 -0.070 0.000 2.610 134 Y HA 0.482 5.033 4.550 0.002 0.000 0.332 134 Y C 1.247 177.122 175.900 -0.042 0.000 1.201 134 Y CA -0.288 57.774 58.100 -0.063 0.000 1.465 134 Y CB 0.495 38.904 38.460 -0.086 0.000 1.283 134 Y HN 0.190 nan 8.280 nan 0.000 0.563 135 K N 1.986 122.432 120.400 0.077 0.000 2.138 135 K HA 0.662 4.983 4.320 0.002 0.000 0.263 135 K C 0.309 176.893 176.600 -0.027 0.000 0.965 135 K CA -0.600 55.702 56.287 0.024 0.000 0.868 135 K CB 1.629 34.124 32.500 -0.008 0.000 1.083 135 K HN 0.844 nan 8.250 nan 0.000 0.443 136 G N 1.187 109.885 108.800 -0.168 0.000 2.788 136 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 136 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 136 G C -1.327 173.186 174.900 -0.645 0.000 1.305 136 G CA -0.658 44.083 45.100 -0.599 0.000 1.005 136 G HN 0.510 nan 8.290 nan 0.000 0.496 137 R N -0.583 119.564 120.500 -0.587 0.000 2.562 137 R HA 0.634 4.976 4.340 0.002 0.000 0.298 137 R C -1.513 174.613 176.300 -0.291 0.000 0.961 137 R CA -0.425 55.500 56.100 -0.291 0.000 0.881 137 R CB 2.003 32.279 30.300 -0.041 0.000 1.159 137 R HN 0.310 nan 8.270 nan 0.000 0.450 138 V N 3.105 122.946 119.914 -0.123 0.000 2.604 138 V HA 0.534 4.656 4.120 0.002 0.000 0.305 138 V C -0.316 175.792 176.094 0.023 0.000 1.043 138 V CA -0.643 61.685 62.300 0.047 0.000 0.888 138 V CB 1.975 33.917 31.823 0.199 0.000 0.995 138 V HN 1.020 nan 8.190 nan 0.000 0.429 139 T N 0.383 114.956 114.554 0.032 0.000 2.896 139 T HA 0.974 5.325 4.350 0.002 0.000 0.297 139 T C -0.192 174.467 174.700 -0.069 0.000 1.108 139 T CA -0.348 61.709 62.100 -0.071 0.000 1.004 139 T CB 2.201 70.988 68.868 -0.134 0.000 1.159 139 T HN 1.484 nan 8.240 nan 0.000 0.499 140 G N -0.490 108.182 108.800 -0.214 0.000 2.316 140 G HA2 0.389 4.350 3.960 0.002 0.000 0.296 140 G HA3 0.389 4.350 3.960 0.002 0.000 0.296 140 G C -1.395 173.356 174.900 -0.248 0.000 1.399 140 G CA -0.836 44.180 45.100 -0.140 0.000 0.833 140 G HN 0.671 nan 8.290 nan 0.000 0.565 141 W N 1.150 122.477 121.300 0.045 0.000 2.966 141 W HA 0.378 5.039 4.660 0.002 0.000 0.406 141 W C 1.112 177.656 176.519 0.042 0.000 1.027 141 W CA -0.091 57.274 57.345 0.033 0.000 1.930 141 W CB 0.976 30.458 29.460 0.037 0.000 1.144 141 W HN 0.839 nan 8.180 nan 0.000 0.626 142 G N 1.478 110.396 108.800 0.198 0.000 2.683 142 G HA2 -0.022 3.940 3.960 0.002 0.000 0.260 142 G HA3 -0.022 3.940 3.960 0.002 0.000 0.260 142 G C 0.354 175.321 174.900 0.112 0.000 1.238 142 G CA -0.445 44.743 45.100 0.147 0.000 0.934 142 G HN -0.077 nan 8.290 nan 0.000 0.534 143 N N -0.591 118.164 118.700 0.092 0.000 2.395 143 N HA -0.025 4.716 4.740 0.002 0.000 0.246 143 N C 1.457 177.006 175.510 0.066 0.000 1.246 143 N CA -0.122 52.973 53.050 0.075 0.000 0.879 143 N CB 1.006 39.531 38.487 0.063 0.000 1.098 143 N HN 0.336 nan 8.380 nan 0.000 0.444 144 L N 0.175 121.434 121.223 0.060 0.000 2.376 144 L HA -0.022 4.319 4.340 0.002 0.000 0.219 144 L C 0.956 177.857 176.870 0.053 0.000 1.133 144 L CA 0.794 55.666 54.840 0.052 0.000 0.816 144 L CB -0.318 41.770 42.059 0.048 0.000 0.933 144 L HN 0.693 nan 8.230 nan 0.000 0.449 145 K N -1.106 119.328 120.400 0.056 0.000 2.772 145 K HA 0.174 4.495 4.320 0.002 0.000 0.292 145 K C -1.107 175.528 176.600 0.059 0.000 1.049 145 K CA -0.829 55.492 56.287 0.057 0.000 0.846 145 K CB 1.033 33.567 32.500 0.056 0.000 1.514 145 K HN -0.157 nan 8.250 nan 0.000 0.373 146 E N 1.038 121.274 120.200 0.060 0.000 2.390 146 E HA 0.183 4.534 4.350 0.002 0.000 0.261 146 E C -0.810 175.836 176.600 0.077 0.000 1.076 146 E CA -0.075 56.361 56.400 0.060 0.000 0.905 146 E CB 0.850 30.585 29.700 0.059 0.000 0.984 146 E HN 0.596 nan 8.360 nan 0.000 0.427 147 T N 0.703 115.300 114.554 0.071 0.000 2.924 147 T HA 0.210 4.562 4.350 0.002 0.000 0.291 147 T C 0.924 175.698 174.700 0.124 0.000 1.045 147 T CA -0.872 61.291 62.100 0.105 0.000 1.015 147 T CB 0.696 69.590 68.868 0.044 0.000 1.103 147 T HN 0.808 nan 8.240 nan 0.000 0.496 148 W N 0.812 122.122 121.300 0.016 0.000 2.721 148 W HA 0.149 4.810 4.660 0.002 0.000 0.245 148 W C -0.487 176.040 176.519 0.013 0.000 1.276 148 W CA -0.370 56.983 57.345 0.014 0.000 1.342 148 W CB -0.794 28.673 29.460 0.012 0.000 1.135 148 W HN 0.480 nan 8.180 nan 0.000 0.654 149 K N 1.459 121.864 120.400 0.008 0.000 2.285 149 K HA 0.413 4.734 4.320 0.002 0.000 0.286 149 K C 0.474 177.096 176.600 0.037 0.000 1.072 149 K CA -0.054 56.248 56.287 0.025 0.000 0.913 149 K CB 1.217 33.733 32.500 0.026 0.000 1.067 149 K HN -0.002 nan 8.250 nan 0.000 0.479 150 G N 3.819 112.647 108.800 0.047 0.000 3.288 150 G HA2 0.118 4.079 3.960 0.002 0.000 0.337 150 G HA3 0.118 4.079 3.960 0.002 0.000 0.337 150 G C -0.443 174.495 174.900 0.063 0.000 1.142 150 G CA -0.391 44.741 45.100 0.053 0.000 1.304 150 G HN 0.530 nan 8.290 nan 0.000 0.475 151 Q N 1.895 121.737 119.800 0.071 0.000 2.230 151 Q HA 0.379 4.721 4.340 0.002 0.000 0.253 151 Q C -2.009 174.053 176.000 0.102 0.000 0.919 151 Q CA -1.643 54.218 55.803 0.097 0.000 0.908 151 Q CB 2.351 31.157 28.738 0.114 0.000 1.245 151 Q HN 0.384 nan 8.270 nan 0.000 0.437 152 P HA 0.030 nan 4.420 nan 0.000 0.276 152 P C -0.177 177.225 177.300 0.170 0.000 1.261 152 P CA -0.225 62.942 63.100 0.112 0.000 0.800 152 P CB 1.261 33.006 31.700 0.074 0.000 1.066 153 S N -0.440 115.335 115.700 0.125 0.000 2.427 153 S HA 0.075 4.547 4.470 0.002 0.000 0.224 153 S C 0.950 175.666 174.600 0.192 0.000 1.047 153 S CA 0.097 58.377 58.200 0.133 0.000 0.953 153 S CB -0.475 62.765 63.200 0.067 0.000 0.824 153 S HN 0.260 nan 8.310 nan 0.000 0.502 154 V N 3.248 123.207 119.914 0.074 0.000 2.567 154 V HA 0.399 4.520 4.120 0.002 0.000 0.289 154 V C 0.122 176.109 176.094 -0.179 0.000 1.049 154 V CA -1.013 61.243 62.300 -0.073 0.000 0.969 154 V CB 1.308 33.001 31.823 -0.217 0.000 0.995 154 V HN 0.529 nan 8.190 nan 0.000 0.471 155 L N 5.036 126.006 121.223 -0.422 0.000 2.615 155 L HA 0.042 4.383 4.340 0.002 0.000 0.284 155 L C 0.220 176.767 176.870 -0.538 0.000 1.237 155 L CA 1.003 55.236 54.840 -1.011 0.000 0.905 155 L CB 0.106 41.586 42.059 -0.965 0.000 1.149 155 L HN 0.631 nan 8.230 nan 0.000 0.499 156 Q N 4.159 123.668 119.800 -0.485 0.000 2.245 156 Q HA 0.549 4.891 4.340 0.002 0.000 0.256 156 Q C -0.998 174.880 176.000 -0.204 0.000 0.942 156 Q CA -0.459 55.198 55.803 -0.244 0.000 0.896 156 Q CB 2.229 30.880 28.738 -0.145 0.000 1.272 156 Q HN 0.594 nan 8.270 nan 0.000 0.442 157 V N 2.171 122.009 119.914 -0.128 0.000 2.709 157 V HA 0.739 4.860 4.120 0.002 0.000 0.308 157 V C -1.468 174.604 176.094 -0.037 0.000 1.062 157 V CA -0.665 61.578 62.300 -0.094 0.000 0.901 157 V CB 2.198 33.952 31.823 -0.115 0.000 1.003 157 V HN 0.539 nan 8.190 nan 0.000 0.425 158 V N 6.349 126.256 119.914 -0.012 0.000 2.888 158 V HA 0.678 4.799 4.120 0.002 0.000 0.309 158 V C -1.094 175.012 176.094 0.019 0.000 1.114 158 V CA -0.678 61.639 62.300 0.029 0.000 0.940 158 V CB 2.608 34.471 31.823 0.066 0.000 1.021 158 V HN 0.994 nan 8.190 nan 0.000 0.426 159 N N 5.892 124.621 118.700 0.048 0.000 2.421 159 N HA 0.717 5.458 4.740 0.002 0.000 0.285 159 N C -1.169 174.363 175.510 0.037 0.000 1.027 159 N CA -0.177 52.884 53.050 0.019 0.000 0.918 159 N CB 1.811 40.327 38.487 0.048 0.000 1.152 159 N HN 0.600 nan 8.380 nan 0.000 0.485 160 L N 2.304 123.496 121.223 -0.053 0.000 2.409 160 L HA 0.586 4.927 4.340 0.002 0.000 0.262 160 L C -2.484 174.319 176.870 -0.112 0.000 0.992 160 L CA -1.872 52.889 54.840 -0.131 0.000 0.817 160 L CB 3.222 45.289 42.059 0.013 0.000 1.350 160 L HN 0.262 nan 8.230 nan 0.000 0.411 161 P HA 0.325 nan 4.420 nan 0.000 0.288 161 P C -0.689 176.580 177.300 -0.052 0.000 1.267 161 P CA -0.478 62.551 63.100 -0.118 0.000 0.815 161 P CB 1.669 33.258 31.700 -0.186 0.000 0.989 162 I N 2.697 123.261 120.570 -0.010 0.000 2.634 162 I HA 0.051 4.223 4.170 0.002 0.000 0.284 162 I C 0.926 176.951 176.117 -0.153 0.000 1.124 162 I CA 0.181 61.420 61.300 -0.102 0.000 1.417 162 I CB 0.770 38.646 38.000 -0.207 0.000 1.396 162 I HN 0.157 nan 8.210 nan 0.000 0.571 163 V N 5.790 125.576 119.914 -0.213 0.000 2.667 163 V HA 0.537 4.658 4.120 0.002 0.000 0.308 163 V C -0.141 175.809 176.094 -0.240 0.000 1.048 163 V CA -0.795 61.342 62.300 -0.272 0.000 0.928 163 V CB 1.768 33.292 31.823 -0.498 0.000 1.004 163 V HN 0.795 nan 8.190 nan 0.000 0.444 164 E N 4.936 125.018 120.200 -0.198 0.000 2.481 164 E HA 0.026 4.378 4.350 0.002 0.000 0.263 164 E C 0.689 177.212 176.600 -0.129 0.000 0.992 164 E CA -0.156 56.158 56.400 -0.144 0.000 0.938 164 E CB 0.460 30.096 29.700 -0.108 0.000 0.933 164 E HN 0.749 nan 8.360 nan 0.000 0.453 165 R N 1.898 122.353 120.500 -0.075 0.000 2.091 165 R HA -0.119 4.222 4.340 0.002 0.000 0.238 165 R C -0.615 175.685 176.300 -0.000 0.000 1.136 165 R CA 1.716 57.803 56.100 -0.021 0.000 0.959 165 R CB -1.348 28.960 30.300 0.014 0.000 0.856 165 R HN 0.455 nan 8.270 nan 0.000 0.437 166 P HA -0.102 nan 4.420 nan 0.000 0.216 166 P C 1.483 178.789 177.300 0.011 0.000 1.150 166 P CA 0.997 64.103 63.100 0.010 0.000 0.837 166 P CB 0.045 31.745 31.700 0.001 0.000 0.786 167 V N -0.838 119.053 119.914 -0.037 0.000 2.358 167 V HA -0.257 3.864 4.120 0.002 0.000 0.246 167 V C 2.501 178.574 176.094 -0.035 0.000 1.047 167 V CA 1.868 64.134 62.300 -0.056 0.000 1.035 167 V CB -1.419 30.300 31.823 -0.173 0.000 0.658 167 V HN 0.208 nan 8.190 nan 0.000 0.452 168 c N -0.147 118.406 118.600 -0.079 0.000 2.413 168 c HA -0.200 4.371 4.570 0.002 0.000 0.277 168 c C 2.790 177.045 174.090 0.275 0.000 1.228 168 c CA 1.559 57.918 56.329 0.049 0.000 1.731 168 c CB -0.933 41.583 42.510 0.009 0.000 2.042 168 c HN 0.599 nan 8.230 nan 0.000 0.468 169 K N 0.674 121.189 120.400 0.191 0.000 2.063 169 K HA -0.191 4.130 4.320 0.002 0.000 0.208 169 K C 1.370 178.066 176.600 0.161 0.000 1.048 169 K CA 1.956 58.352 56.287 0.182 0.000 0.928 169 K CB -0.228 32.342 32.500 0.116 0.000 0.713 169 K HN 0.397 nan 8.250 nan 0.000 0.442 170 D N -0.205 120.276 120.400 0.134 0.000 2.317 170 D HA -0.075 4.566 4.640 0.002 0.000 0.211 170 D C 1.735 178.131 176.300 0.160 0.000 0.966 170 D CA 1.054 55.127 54.000 0.122 0.000 0.876 170 D CB 0.133 40.989 40.800 0.093 0.000 0.927 170 D HN 0.326 nan 8.370 nan 0.000 0.519 171 S N -1.321 114.517 115.700 0.231 0.000 2.522 171 S HA 0.006 4.477 4.470 0.002 0.000 0.227 171 S C 0.957 175.710 174.600 0.256 0.000 0.986 171 S CA 0.177 58.546 58.200 0.281 0.000 0.929 171 S CB 0.275 63.751 63.200 0.460 0.000 0.769 171 S HN 0.092 nan 8.310 nan 0.000 0.529 172 T N -0.107 114.589 114.554 0.238 0.000 2.868 172 T HA 0.470 4.821 4.350 0.002 0.000 0.306 172 T C -0.149 174.623 174.700 0.120 0.000 1.224 172 T CA -0.864 61.355 62.100 0.198 0.000 1.012 172 T CB 1.578 70.613 68.868 0.278 0.000 1.221 172 T HN 0.137 nan 8.240 nan 0.000 0.499 173 R N 1.712 122.254 120.500 0.069 0.000 2.317 173 R HA 0.341 4.682 4.340 0.002 0.000 0.208 173 R C 0.431 176.715 176.300 -0.027 0.000 0.914 173 R CA 0.042 56.155 56.100 0.023 0.000 1.060 173 R CB 0.015 30.321 30.300 0.009 0.000 1.015 173 R HN 0.535 nan 8.270 nan 0.000 0.498 174 I N 1.728 122.266 120.570 -0.054 0.000 2.529 174 I HA 0.028 4.199 4.170 0.002 0.000 0.284 174 I C 0.805 176.854 176.117 -0.114 0.000 1.082 174 I CA -0.214 60.975 61.300 -0.184 0.000 1.406 174 I CB 0.621 38.348 38.000 -0.454 0.000 1.405 174 I HN -0.086 nan 8.210 nan 0.000 0.548 175 R N 6.931 127.353 120.500 -0.129 0.000 2.402 175 R HA 0.115 4.456 4.340 0.002 0.000 0.331 175 R C -0.013 176.267 176.300 -0.033 0.000 1.040 175 R CA -0.363 55.698 56.100 -0.065 0.000 0.980 175 R CB 0.136 30.390 30.300 -0.077 0.000 0.967 175 R HN 0.481 nan 8.270 nan 0.000 0.440 176 I N 1.281 121.881 120.570 0.050 0.000 2.886 176 I HA 0.423 4.594 4.170 0.002 0.000 0.299 176 I C 0.095 176.276 176.117 0.107 0.000 1.044 176 I CA -0.139 61.237 61.300 0.127 0.000 1.310 176 I CB 1.222 39.366 38.000 0.241 0.000 1.441 176 I HN 0.613 nan 8.210 nan 0.000 0.578 177 T N -0.291 114.347 114.554 0.141 0.000 2.865 177 T HA 0.373 4.724 4.350 0.002 0.000 0.294 177 T C 0.315 175.098 174.700 0.139 0.000 1.119 177 T CA -0.554 61.607 62.100 0.101 0.000 1.007 177 T CB 1.539 70.442 68.868 0.058 0.000 1.225 177 T HN 0.548 nan 8.240 nan 0.000 0.515 178 D N 0.602 121.062 120.400 0.101 0.000 2.378 178 D HA -0.012 4.629 4.640 0.002 0.000 0.222 178 D C 0.908 177.287 176.300 0.130 0.000 0.980 178 D CA 0.541 54.610 54.000 0.115 0.000 0.907 178 D CB -0.103 40.732 40.800 0.058 0.000 0.899 178 D HN 0.447 nan 8.370 nan 0.000 0.527 179 N N -0.075 118.696 118.700 0.118 0.000 2.314 179 N HA 0.095 4.836 4.740 0.002 0.000 0.200 179 N C 0.246 175.907 175.510 0.251 0.000 1.135 179 N CA 0.212 53.339 53.050 0.127 0.000 0.835 179 N CB 0.557 39.066 38.487 0.037 0.000 0.989 179 N HN 0.283 nan 8.380 nan 0.000 0.478 180 M N -0.036 119.746 119.600 0.304 0.000 2.658 180 M HA 0.511 4.992 4.480 0.002 0.000 0.295 180 M C -1.180 175.335 176.300 0.357 0.000 1.248 180 M CA -1.081 54.400 55.300 0.303 0.000 0.843 180 M CB 2.504 35.324 32.600 0.366 0.000 1.749 180 M HN -0.061 nan 8.290 nan 0.000 0.464 181 F N -0.290 119.717 119.950 0.095 0.000 2.645 181 F HA 0.858 5.387 4.527 0.002 0.000 0.310 181 F C -1.118 174.531 175.800 -0.252 0.000 1.102 181 F CA -1.558 56.384 58.000 -0.096 0.000 0.952 181 F CB 0.768 39.617 39.000 -0.251 0.000 1.326 181 F HN 0.862 nan 8.300 nan 0.000 0.456 182 c N 1.841 120.341 118.600 -0.167 0.000 2.667 182 c HA 1.031 5.602 4.570 0.002 0.000 0.323 182 c C -0.496 173.475 174.090 -0.198 0.000 1.214 182 c CA -0.027 55.991 56.329 -0.518 0.000 1.721 182 c CB 0.737 42.505 42.510 -1.235 0.000 2.275 182 c HN 1.587 nan 8.230 nan 0.000 0.491 183 A N 1.589 124.354 122.820 -0.092 0.000 2.486 183 A HA 0.732 5.054 4.320 0.002 0.000 0.300 183 A C -1.421 176.244 177.584 0.135 0.000 1.048 183 A CA -0.467 51.571 52.037 0.002 0.000 0.696 183 A CB 0.614 19.626 19.000 0.019 0.000 1.278 183 A HN 0.896 nan 8.150 nan 0.000 0.405 184 Y N 1.120 121.542 120.300 0.204 0.000 2.397 184 Y HA 0.215 4.766 4.550 0.002 0.000 0.335 184 Y C 1.506 177.553 175.900 0.245 0.000 1.213 184 Y CA 0.412 58.621 58.100 0.181 0.000 1.391 184 Y CB 0.950 39.471 38.460 0.102 0.000 1.293 184 Y HN 0.761 nan 8.280 nan 0.000 0.557 185 K N 1.359 122.000 120.400 0.402 0.000 2.418 185 K HA 0.005 4.326 4.320 0.002 0.000 0.195 185 K C -0.023 176.698 176.600 0.202 0.000 1.035 185 K CA 0.148 56.634 56.287 0.331 0.000 1.003 185 K CB 0.019 32.668 32.500 0.248 0.000 0.793 185 K HN 0.572 nan 8.250 nan 0.000 0.494 186 K N 1.078 121.240 120.400 -0.397 0.000 2.675 186 K HA -0.269 4.052 4.320 0.002 0.000 0.459 186 K C -0.169 176.174 176.600 -0.429 0.000 2.260 186 K CA 1.151 57.077 56.287 -0.602 0.000 1.686 186 K CB -0.160 31.581 32.500 -1.265 0.000 0.853 186 K HN 0.216 nan 8.250 nan 0.000 0.379 187 R N -0.453 119.947 120.500 -0.166 0.000 3.084 187 R HA 0.771 5.112 4.340 0.002 0.000 0.234 187 R C -0.148 176.281 176.300 0.216 0.000 1.433 187 R CA -0.612 55.533 56.100 0.076 0.000 1.053 187 R CB 2.028 32.348 30.300 0.034 0.000 1.449 187 R HN 0.872 nan 8.270 nan 0.000 0.505 188 G N 0.671 109.587 108.800 0.194 0.000 2.326 188 G HA2 0.269 4.230 3.960 0.002 0.000 0.478 188 G HA3 0.269 4.230 3.960 0.002 0.000 0.478 188 G C -1.993 173.007 174.900 0.165 0.000 1.551 188 G CA -0.613 44.598 45.100 0.186 0.000 0.946 188 G HN 0.566 nan 8.290 nan 0.000 0.671 189 D N -0.851 119.630 120.400 0.135 0.000 2.808 189 D HA 0.737 5.378 4.640 0.002 0.000 0.294 189 D C 0.149 176.524 176.300 0.126 0.000 1.278 189 D CA 0.676 54.756 54.000 0.134 0.000 0.756 189 D CB 1.348 42.204 40.800 0.093 0.000 1.271 189 D HN 1.269 nan 8.370 nan 0.000 0.425 190 A N -0.146 122.752 122.820 0.131 0.000 2.242 190 A HA 0.818 5.139 4.320 0.002 0.000 0.304 190 A C -0.169 177.459 177.584 0.074 0.000 1.100 190 A CA -0.196 51.906 52.037 0.108 0.000 0.860 190 A CB 1.007 20.069 19.000 0.104 0.000 1.168 190 A HN 0.670 nan 8.150 nan 0.000 0.503 191 c N -1.280 117.364 118.600 0.074 0.000 3.316 191 c HA 0.522 5.093 4.570 0.002 0.000 0.360 191 c C -0.900 173.240 174.090 0.083 0.000 1.560 191 c CA -0.636 55.736 56.329 0.071 0.000 1.229 191 c CB 0.934 43.485 42.510 0.069 0.000 1.823 191 c HN 0.922 nan 8.230 nan 0.000 0.440 192 E N 0.507 120.754 120.200 0.079 0.000 2.568 192 E HA 0.304 4.655 4.350 0.002 0.000 0.262 192 E C 1.046 177.706 176.600 0.099 0.000 0.961 192 E CA 1.664 58.117 56.400 0.088 0.000 0.945 192 E CB 0.069 29.809 29.700 0.066 0.000 0.924 192 E HN 1.375 nan 8.360 nan 0.000 0.467 193 G N 3.965 112.834 108.800 0.116 0.000 2.241 193 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 193 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 193 G C 0.654 175.640 174.900 0.143 0.000 0.998 193 G CA 0.297 45.470 45.100 0.122 0.000 0.621 193 G HN 0.531 nan 8.290 nan 0.000 0.519 194 D N 0.919 121.399 120.400 0.134 0.000 2.333 194 D HA 0.172 4.813 4.640 0.002 0.000 0.208 194 D C 1.432 177.815 176.300 0.138 0.000 0.984 194 D CA 0.725 54.806 54.000 0.136 0.000 0.873 194 D CB 0.049 40.918 40.800 0.114 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.465 115.321 115.700 0.144 0.000 2.571 195 S HA 0.215 4.686 4.470 0.002 0.000 0.298 195 S C 1.597 176.252 174.600 0.091 0.000 1.280 195 S CA 0.966 59.254 58.200 0.147 0.000 1.052 195 S CB 0.757 64.083 63.200 0.210 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 2.070 110.923 108.800 0.088 0.000 2.267 196 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 196 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 196 G C 0.468 175.464 174.900 0.159 0.000 0.998 196 G CA 0.110 45.268 45.100 0.096 0.000 0.620 196 G HN 1.182 nan 8.290 nan 0.000 0.529 197 G N 1.245 110.151 108.800 0.177 0.000 2.636 197 G HA2 0.529 4.490 3.960 0.002 0.000 0.246 197 G HA3 0.529 4.490 3.960 0.002 0.000 0.246 197 G C -1.802 173.250 174.900 0.254 0.000 1.216 197 G CA 0.028 45.254 45.100 0.209 0.000 0.854 197 G HN 0.431 nan 8.290 nan 0.000 0.572 198 P HA 0.299 nan 4.420 nan 0.000 0.286 198 P C -1.399 176.107 177.300 0.343 0.000 1.261 198 P CA -0.608 62.674 63.100 0.303 0.000 0.821 198 P CB 1.595 33.460 31.700 0.274 0.000 1.013 199 F N 4.501 124.584 119.950 0.222 0.000 2.308 199 F HA 0.350 4.879 4.527 0.002 0.000 0.370 199 F C -0.446 175.458 175.800 0.174 0.000 1.100 199 F CA -0.694 57.399 58.000 0.155 0.000 1.108 199 F CB 0.496 39.510 39.000 0.024 0.000 1.293 199 F HN 0.131 nan 8.300 nan 0.000 0.478 200 V N 4.211 124.149 119.914 0.039 0.000 2.850 200 V HA 0.693 4.815 4.120 0.002 0.000 0.315 200 V C -0.529 175.671 176.094 0.176 0.000 1.064 200 V CA -0.873 61.542 62.300 0.192 0.000 0.979 200 V CB 1.982 33.978 31.823 0.289 0.000 1.039 200 V HN 0.791 nan 8.190 nan 0.000 0.452 201 M N 2.583 122.353 119.600 0.284 0.000 2.446 201 M HA 0.509 4.990 4.480 0.002 0.000 0.294 201 M C -0.854 175.426 176.300 -0.035 0.000 1.158 201 M CA -0.525 54.849 55.300 0.122 0.000 0.899 201 M CB 2.699 35.346 32.600 0.079 0.000 1.687 201 M HN 0.791 nan 8.290 nan 0.000 0.455 202 K N 1.241 121.358 120.400 -0.472 0.000 2.234 202 K HA 0.378 4.699 4.320 0.002 0.000 0.277 202 K C 0.194 176.560 176.600 -0.390 0.000 1.038 202 K CA -0.153 55.624 56.287 -0.850 0.000 0.888 202 K CB 1.521 33.127 32.500 -1.491 0.000 1.091 202 K HN 0.744 nan 8.250 nan 0.000 0.467 203 S N 3.588 119.161 115.700 -0.212 0.000 2.215 203 S HA -0.114 4.357 4.470 0.002 0.000 0.153 203 S C 0.765 175.275 174.600 -0.149 0.000 1.352 203 S CA 1.155 59.279 58.200 -0.128 0.000 2.310 203 S CB -0.244 62.953 63.200 -0.006 0.000 0.348 203 S HN 0.992 nan 8.310 nan 0.000 0.354 204 N N 1.882 120.578 118.700 -0.007 0.000 2.231 204 N HA -0.344 4.397 4.740 0.002 0.000 0.232 204 N C 0.255 175.764 175.510 -0.001 0.000 1.357 204 N CA 1.827 54.886 53.050 0.014 0.000 0.795 204 N CB -2.530 35.992 38.487 0.059 0.000 1.266 204 N HN 0.826 nan 8.380 nan 0.000 0.616 205 N N -2.029 116.645 118.700 -0.044 0.000 2.782 205 N HA -0.251 4.490 4.740 0.002 0.000 0.251 205 N C -1.099 174.349 175.510 -0.104 0.000 1.101 205 N CA 0.829 53.825 53.050 -0.089 0.000 0.764 205 N CB -0.412 38.047 38.487 -0.048 0.000 1.122 205 N HN 0.600 nan 8.380 nan 0.000 0.561 206 R N -0.611 119.845 120.500 -0.072 0.000 2.643 206 R HA 0.353 4.694 4.340 0.002 0.000 0.272 206 R C -0.778 175.414 176.300 -0.180 0.000 0.995 206 R CA -0.439 55.605 56.100 -0.094 0.000 1.032 206 R CB 0.667 30.874 30.300 -0.155 0.000 1.126 206 R HN 0.077 nan 8.270 nan 0.000 0.505 207 W N 1.196 122.396 121.300 -0.167 0.000 2.365 207 W HA 0.310 4.971 4.660 0.002 0.000 0.316 207 W C -0.564 175.714 176.519 -0.401 0.000 1.164 207 W CA -0.013 57.229 57.345 -0.171 0.000 1.204 207 W CB 0.626 29.972 29.460 -0.190 0.000 1.213 207 W HN 0.374 nan 8.180 nan 0.000 0.539 208 Y N 1.171 121.492 120.300 0.034 0.000 2.409 208 Y HA 0.221 4.772 4.550 0.002 0.000 0.343 208 Y C 0.096 176.013 175.900 0.028 0.000 0.973 208 Y CA -1.378 56.714 58.100 -0.013 0.000 1.064 208 Y CB 1.922 40.384 38.460 0.004 0.000 1.207 208 Y HN 0.320 nan 8.280 nan 0.000 0.452 209 Q N 3.595 123.475 119.800 0.134 0.000 2.406 209 Q HA 0.214 4.555 4.340 0.002 0.000 0.242 209 Q C -0.045 176.125 176.000 0.284 0.000 1.036 209 Q CA -0.423 55.485 55.803 0.175 0.000 0.904 209 Q CB 0.596 29.389 28.738 0.091 0.000 1.244 209 Q HN 0.749 nan 8.270 nan 0.000 0.478 210 M N 1.933 121.749 119.600 0.360 0.000 2.435 210 M HA 0.269 4.751 4.480 0.002 0.000 0.265 210 M C 0.760 177.334 176.300 0.458 0.000 1.104 210 M CA 0.574 56.075 55.300 0.336 0.000 1.140 210 M CB -0.050 32.676 32.600 0.210 0.000 1.372 210 M HN 0.576 nan 8.290 nan 0.000 0.456 211 G N 0.180 109.290 108.800 0.517 0.000 2.708 211 G HA2 0.734 4.696 3.960 0.002 0.000 0.289 211 G HA3 0.734 4.696 3.960 0.002 0.000 0.289 211 G C -1.499 173.621 174.900 0.367 0.000 1.416 211 G CA -0.625 44.715 45.100 0.399 0.000 0.829 211 G HN 0.139 nan 8.290 nan 0.000 0.480 212 I N 0.673 121.411 120.570 0.280 0.000 2.478 212 I HA 0.242 4.414 4.170 0.002 0.000 0.287 212 I C -0.011 176.208 176.117 0.170 0.000 1.042 212 I CA -0.976 60.476 61.300 0.253 0.000 1.067 212 I CB 2.288 40.398 38.000 0.184 0.000 1.233 212 I HN 0.144 nan 8.210 nan 0.000 0.431 213 V N 5.135 125.151 119.914 0.171 0.000 2.539 213 V HA -0.080 4.041 4.120 0.002 0.000 0.300 213 V C 0.983 177.057 176.094 -0.034 0.000 1.019 213 V CA 1.016 63.248 62.300 -0.113 0.000 1.160 213 V CB 0.791 32.636 31.823 0.036 0.000 0.901 213 V HN 0.990 nan 8.190 nan 0.000 0.481 214 S N 5.439 121.056 115.700 -0.138 0.000 3.148 214 S HA 0.298 4.769 4.470 0.002 0.000 0.246 214 S C 0.051 174.805 174.600 0.257 0.000 1.041 214 S CA 0.011 58.306 58.200 0.158 0.000 0.813 214 S CB 0.507 63.829 63.200 0.204 0.000 0.813 214 S HN 0.870 nan 8.310 nan 0.000 0.546 215 W N -0.078 121.175 121.300 -0.078 0.000 2.923 215 W HA 0.652 5.314 4.660 0.003 0.000 0.373 215 W C -0.497 176.028 176.519 0.009 0.000 1.205 215 W CA -0.552 56.749 57.345 -0.072 0.000 1.180 215 W CB 0.379 29.771 29.460 -0.113 0.000 1.477 215 W HN 0.538 nan 8.180 nan 0.000 0.581 216 G N 0.347 109.377 108.800 0.384 0.000 2.368 216 G HA2 0.420 4.381 3.960 0.002 0.000 0.293 216 G HA3 0.420 4.381 3.960 0.002 0.000 0.293 216 G C -2.096 172.976 174.900 0.287 0.000 1.467 216 G CA -0.889 44.358 45.100 0.246 0.000 0.804 216 G HN 0.514 nan 8.290 nan 0.000 0.535 220 c N 0.243 118.872 118.600 0.049 0.000 3.206 220 c HA 0.862 5.433 4.570 0.002 0.000 0.206 220 c C 0.251 174.364 174.090 0.038 0.000 1.836 220 c CA -0.459 55.899 56.329 0.047 0.000 1.382 220 c CB -1.188 41.354 42.510 0.054 0.000 2.405 220 c HN 0.684 nan 8.230 nan 0.000 0.516 221 R N 0.415 120.907 120.500 -0.014 0.000 3.197 221 R HA 0.208 4.550 4.340 0.002 0.000 0.261 221 R C -2.036 174.224 176.300 -0.067 0.000 1.015 221 R CA -0.399 55.689 56.100 -0.020 0.000 0.949 221 R CB 0.536 30.831 30.300 -0.008 0.000 1.256 221 R HN 0.194 nan 8.270 nan 0.000 0.514 222 D N 0.770 121.144 120.400 -0.044 0.000 2.389 222 D HA 0.313 4.954 4.640 0.002 0.000 0.247 222 D C 1.199 177.445 176.300 -0.091 0.000 1.128 222 D CA 1.980 55.944 54.000 -0.060 0.000 0.884 222 D CB 1.294 42.087 40.800 -0.013 0.000 1.194 222 D HN 0.733 nan 8.370 nan 0.000 0.441 223 G N 1.450 110.159 108.800 -0.152 0.000 2.184 223 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 223 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 223 G C 0.488 175.220 174.900 -0.280 0.000 0.975 223 G CA 0.508 45.538 45.100 -0.118 0.000 0.642 223 G HN 0.442 nan 8.290 nan 0.000 0.536 224 K N -0.621 119.482 120.400 -0.496 0.000 2.267 224 K HA 0.813 5.134 4.320 0.002 0.000 0.246 224 K C -0.756 175.369 176.600 -0.792 0.000 0.954 224 K CA -0.734 55.319 56.287 -0.390 0.000 0.824 224 K CB 1.076 33.504 32.500 -0.120 0.000 1.167 224 K HN 0.181 nan 8.250 nan 0.000 0.431 225 Y N -0.960 119.356 120.300 0.026 0.000 2.545 225 Y HA 0.522 5.073 4.550 0.002 0.000 0.348 225 Y C 0.717 176.506 175.900 -0.185 0.000 1.002 225 Y CA -1.307 56.728 58.100 -0.107 0.000 1.039 225 Y CB 2.075 40.385 38.460 -0.251 0.000 1.271 225 Y HN 0.656 nan 8.280 nan 0.000 0.467 226 G N 1.213 109.991 108.800 -0.036 0.000 2.432 226 G HA2 0.420 4.381 3.960 0.002 0.000 0.257 226 G HA3 0.420 4.381 3.960 0.002 0.000 0.257 226 G C -1.385 173.228 174.900 -0.479 0.000 1.238 226 G CA -0.104 44.902 45.100 -0.156 0.000 0.838 226 G HN 0.338 nan 8.290 nan 0.000 0.547 227 F N 0.372 119.843 119.950 -0.798 0.000 2.450 227 F HA 0.547 5.076 4.527 0.002 0.000 0.332 227 F C -0.409 174.768 175.800 -1.039 0.000 1.093 227 F CA -0.348 57.076 58.000 -0.959 0.000 1.003 227 F CB 2.020 39.940 39.000 -1.800 0.000 1.151 227 F HN 0.323 nan 8.300 nan 0.000 0.474 228 Y N 0.093 120.026 120.300 -0.612 0.000 2.462 228 Y HA 0.400 4.951 4.550 0.002 0.000 0.346 228 Y C 0.202 175.827 175.900 -0.457 0.000 0.976 228 Y CA -1.393 56.311 58.100 -0.660 0.000 1.044 228 Y CB 1.664 39.317 38.460 -1.345 0.000 1.230 228 Y HN 0.389 nan 8.280 nan 0.000 0.455 229 T N 2.759 117.285 114.554 -0.047 0.000 2.834 229 T HA -0.018 4.333 4.350 0.002 0.000 0.298 229 T C -0.290 174.518 174.700 0.179 0.000 0.966 229 T CA -0.087 62.072 62.100 0.097 0.000 1.141 229 T CB -0.237 68.710 68.868 0.131 0.000 0.905 229 T HN 0.428 nan 8.240 nan 0.000 0.535 230 H N 4.502 123.678 119.070 0.177 0.000 3.089 230 H HA 0.162 4.719 4.556 0.002 0.000 0.262 230 H C 1.025 176.501 175.328 0.246 0.000 1.160 230 H CA -0.647 55.600 56.048 0.331 0.000 1.482 230 H CB 0.014 29.962 29.762 0.310 0.000 1.511 230 H HN 0.376 nan 8.280 nan 0.000 0.483 231 V N 6.180 126.394 119.914 0.501 0.000 2.295 231 V HA -0.286 3.836 4.120 0.002 0.000 0.246 231 V C 2.229 178.514 176.094 0.320 0.000 1.049 231 V CA 1.946 64.464 62.300 0.363 0.000 1.024 231 V CB -0.903 31.117 31.823 0.328 0.000 0.648 231 V HN 0.654 nan 8.190 nan 0.000 0.447 232 F N 1.281 121.439 119.950 0.348 0.000 2.171 232 F HA -0.131 4.398 4.527 0.003 0.000 0.300 232 F C 2.513 178.356 175.800 0.072 0.000 1.090 232 F CA 1.519 59.639 58.000 0.199 0.000 1.293 232 F CB -0.302 38.819 39.000 0.202 0.000 1.013 232 F HN -0.056 nan 8.300 nan 0.000 0.486 233 R N 0.415 120.744 120.500 -0.284 0.000 2.193 233 R HA -0.034 4.307 4.340 0.002 0.000 0.229 233 R C 1.604 177.746 176.300 -0.264 0.000 1.110 233 R CA 1.024 56.864 56.100 -0.434 0.000 0.988 233 R CB -0.613 29.428 30.300 -0.432 0.000 0.871 233 R HN 0.399 nan 8.270 nan 0.000 0.458 234 L N -0.349 120.808 121.223 -0.109 0.000 2.808 234 L HA 0.163 4.504 4.340 0.002 0.000 0.246 234 L C 1.818 178.756 176.870 0.114 0.000 1.153 234 L CA -0.111 54.757 54.840 0.046 0.000 0.956 234 L CB 0.251 42.380 42.059 0.117 0.000 1.270 234 L HN -0.122 nan 8.230 nan 0.000 0.528 235 K N 0.939 121.301 120.400 -0.063 0.000 2.209 235 K HA -0.157 4.164 4.320 0.002 0.000 0.204 235 K C 1.895 178.476 176.600 -0.030 0.000 1.048 235 K CA 1.412 57.675 56.287 -0.041 0.000 0.940 235 K CB 0.178 32.601 32.500 -0.127 0.000 0.729 235 K HN 0.150 nan 8.250 nan 0.000 0.451 236 K N -1.020 119.355 120.400 -0.042 0.000 2.057 236 K HA -0.166 4.155 4.320 0.002 0.000 0.206 236 K C 1.838 178.461 176.600 0.039 0.000 1.050 236 K CA 1.553 57.833 56.287 -0.012 0.000 0.935 236 K CB -0.316 32.179 32.500 -0.008 0.000 0.715 236 K HN 0.299 nan 8.250 nan 0.000 0.439 237 W N 2.000 123.274 121.300 -0.044 0.000 2.355 237 W HA -0.157 4.503 4.660 0.001 0.000 0.309 237 W C 1.505 177.971 176.519 -0.088 0.000 1.206 237 W CA 1.339 58.652 57.345 -0.053 0.000 1.284 237 W CB -0.257 29.203 29.460 0.001 0.000 1.145 237 W HN -0.082 nan 8.180 nan 0.000 0.502 238 I N 0.597 121.138 120.570 -0.048 0.000 2.118 238 I HA -0.421 3.750 4.170 0.002 0.000 0.241 238 I C 2.575 178.409 176.117 -0.471 0.000 1.070 238 I CA 2.014 63.104 61.300 -0.350 0.000 1.327 238 I CB -0.890 37.069 38.000 -0.069 0.000 1.034 238 I HN 0.132 nan 8.210 nan 0.000 0.405 239 Q N 0.548 120.180 119.800 -0.279 0.000 2.084 239 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 239 Q C 2.265 178.082 176.000 -0.306 0.000 0.978 239 Q CA 1.574 57.222 55.803 -0.259 0.000 0.844 239 Q CB 0.004 28.658 28.738 -0.140 0.000 0.898 239 Q HN 0.412 nan 8.270 nan 0.000 0.426 240 K N -0.301 119.922 120.400 -0.296 0.000 2.032 240 K HA -0.154 4.167 4.320 0.002 0.000 0.209 240 K C 2.085 178.459 176.600 -0.377 0.000 1.048 240 K CA 1.503 57.622 56.287 -0.280 0.000 0.927 240 K CB -0.206 32.167 32.500 -0.211 0.000 0.712 240 K HN 0.043 nan 8.250 nan 0.000 0.441 241 V N 1.947 121.508 119.914 -0.588 0.000 2.255 241 V HA -0.278 3.844 4.120 0.002 0.000 0.247 241 V C 2.236 177.996 176.094 -0.557 0.000 1.051 241 V CA 1.821 63.757 62.300 -0.606 0.000 1.018 241 V CB -0.390 30.755 31.823 -1.130 0.000 0.641 241 V HN 0.295 nan 8.190 nan 0.000 0.445 242 I N 0.128 120.221 120.570 -0.795 0.000 2.286 242 I HA -0.234 3.938 4.170 0.002 0.000 0.248 242 I C 2.073 178.006 176.117 -0.307 0.000 1.115 242 I CA 1.546 62.362 61.300 -0.806 0.000 1.392 242 I CB -0.411 37.041 38.000 -0.913 0.000 1.065 242 I HN 0.354 nan 8.210 nan 0.000 0.418 243 D N -0.191 120.045 120.400 -0.273 0.000 2.234 243 D HA -0.167 4.474 4.640 0.002 0.000 0.205 243 D C 2.042 178.226 176.300 -0.193 0.000 0.962 243 D CA 0.806 54.701 54.000 -0.175 0.000 0.855 243 D CB -0.039 40.663 40.800 -0.163 0.000 0.951 243 D HN 0.397 nan 8.370 nan 0.000 0.500 244 Q N -1.072 118.544 119.800 -0.306 0.000 2.376 244 Q HA 0.028 4.369 4.340 0.002 0.000 0.206 244 Q C 0.303 175.886 176.000 -0.695 0.000 0.921 244 Q CA 0.566 56.050 55.803 -0.531 0.000 0.911 244 Q CB 0.276 28.571 28.738 -0.737 0.000 1.032 244 Q HN 0.149 nan 8.270 nan 0.000 0.510 245 F N -0.778 119.147 119.950 -0.041 0.000 2.775 245 F HA 0.397 4.924 4.527 0.001 0.000 0.313 245 F C 0.927 176.893 175.800 0.277 0.000 1.121 245 F CA -0.380 57.684 58.000 0.106 0.000 1.206 245 F CB 0.492 39.536 39.000 0.073 0.000 1.052 245 F HN -0.018 nan 8.300 nan 0.000 0.524 246 G N 0.000 109.006 108.800 0.344 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 246 G CA 0.000 45.336 45.100 0.394 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925