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 1mh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYANIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.084 174.090 -0.010 0.000 1.270 1 c CA 0.000 56.272 56.329 -0.094 0.000 1.963 1 c CB 0.000 42.428 42.510 -0.137 0.000 2.134 2 G N 0.519 109.331 108.800 0.020 0.000 2.284 2 G HA2 -0.217 3.744 3.960 0.002 0.000 0.261 2 G HA3 -0.217 3.744 3.960 0.002 0.000 0.261 2 G C -0.188 174.976 174.900 0.440 0.000 0.997 2 G CA 0.723 45.906 45.100 0.139 0.000 0.621 2 G HN 1.383 nan 8.290 nan 0.000 0.534 3 L N 1.653 123.121 121.223 0.407 0.000 2.264 3 L HA 0.453 4.794 4.340 0.002 0.000 0.287 3 L C 0.901 177.950 176.870 0.299 0.000 1.039 3 L CA -0.838 54.214 54.840 0.354 0.000 0.829 3 L CB 1.015 43.205 42.059 0.219 0.000 1.211 3 L HN 0.101 nan 8.230 nan 0.000 0.427 4 R N 3.840 124.513 120.500 0.288 0.000 2.401 4 R HA 0.099 4.440 4.340 0.002 0.000 0.299 4 R C -1.526 174.745 176.300 -0.049 0.000 1.064 4 R CA -1.494 54.665 56.100 0.098 0.000 1.000 4 R CB 0.594 30.991 30.300 0.163 0.000 0.973 4 R HN 0.317 nan 8.270 nan 0.000 0.438 5 P HA -0.144 nan 4.420 nan 0.000 0.218 5 P C 0.502 177.659 177.300 -0.238 0.000 1.148 5 P CA 0.955 63.898 63.100 -0.261 0.000 0.822 5 P CB 0.274 31.777 31.700 -0.329 0.000 0.784 6 L N -3.339 117.716 121.223 -0.281 0.000 2.628 6 L HA 0.248 4.589 4.340 0.002 0.000 0.229 6 L C 0.838 177.131 176.870 -0.963 0.000 1.137 6 L CA 0.843 55.360 54.840 -0.538 0.000 0.909 6 L CB -0.954 40.752 42.059 -0.590 0.000 1.137 6 L HN -0.092 nan 8.230 nan 0.000 0.470 7 F N -1.855 118.060 119.950 -0.059 0.000 1.904 7 F HA 0.146 4.674 4.527 0.001 0.000 0.223 7 F C 2.012 177.826 175.800 0.025 0.000 1.258 7 F CA -0.329 57.670 58.000 -0.002 0.000 1.285 7 F CB -0.173 38.846 39.000 0.033 0.000 1.935 7 F HN -0.258 nan 8.300 nan 0.000 0.174 8 E N 1.129 121.506 120.200 0.295 0.000 2.048 8 E HA -0.227 4.124 4.350 0.002 0.000 0.202 8 E C 1.787 178.438 176.600 0.086 0.000 1.021 8 E CA 1.820 58.331 56.400 0.185 0.000 0.825 8 E CB -0.284 29.546 29.700 0.216 0.000 0.756 8 E HN 0.050 nan 8.360 nan 0.000 0.454 9 K N 0.339 120.763 120.400 0.041 0.000 2.218 9 K HA -0.090 4.230 4.320 0.002 0.000 0.205 9 K C 0.832 177.413 176.600 -0.032 0.000 1.046 9 K CA 1.201 57.480 56.287 -0.013 0.000 0.933 9 K CB 0.096 32.555 32.500 -0.069 0.000 0.728 9 K HN 0.006 nan 8.250 nan 0.000 0.454 10 K N -0.449 119.924 120.400 -0.046 0.000 2.537 10 K HA 0.209 4.530 4.320 0.002 0.000 0.206 10 K C -0.568 176.013 176.600 -0.031 0.000 1.041 10 K CA -0.020 56.228 56.287 -0.065 0.000 1.090 10 K CB 0.824 33.244 32.500 -0.134 0.000 0.833 10 K HN -0.122 nan 8.250 nan 0.000 0.493 11 S N 1.370 117.077 115.700 0.012 0.000 3.477 11 S HA -0.170 4.301 4.470 0.002 0.000 0.371 11 S C -0.304 174.326 174.600 0.051 0.000 0.965 11 S CA 0.620 58.842 58.200 0.037 0.000 1.239 11 S CB -1.061 62.151 63.200 0.019 0.000 0.918 11 S HN 0.355 nan 8.310 nan 0.000 0.498 12 L N 0.457 121.735 121.223 0.092 0.000 2.381 12 L HA 0.578 4.919 4.340 0.002 0.000 0.268 12 L C 0.592 177.679 176.870 0.362 0.000 0.997 12 L CA -0.758 54.169 54.840 0.144 0.000 0.818 12 L CB 1.890 43.950 42.059 0.002 0.000 1.310 12 L HN 0.318 nan 8.230 nan 0.000 0.416 13 E N 1.703 122.092 120.200 0.315 0.000 2.604 13 E HA 0.506 4.857 4.350 0.002 0.000 0.201 13 E C -0.283 176.456 176.600 0.232 0.000 0.728 13 E CA -1.097 55.464 56.400 0.268 0.000 1.030 13 E CB 1.190 30.973 29.700 0.138 0.000 1.759 13 E HN 0.293 nan 8.360 nan 0.000 0.377 17 V N 3.650 123.597 119.914 0.055 0.000 2.617 17 V HA 0.652 4.773 4.120 0.002 0.000 0.298 17 V C 0.900 177.024 176.094 0.049 0.000 1.048 17 V CA -0.071 62.257 62.300 0.048 0.000 0.964 17 V CB 1.641 33.492 31.823 0.047 0.000 1.004 17 V HN 0.836 nan 8.190 nan 0.000 0.466 18 E N 1.473 121.695 120.200 0.036 0.000 2.660 18 E HA -0.195 4.156 4.350 0.002 0.000 0.260 18 E C 0.595 177.215 176.600 0.034 0.000 1.122 18 E CA 1.268 57.685 56.400 0.029 0.000 0.755 18 E CB -1.630 28.085 29.700 0.026 0.000 1.345 18 E HN 1.274 nan 8.360 nan 0.000 0.421 19 G N -0.190 108.629 108.800 0.031 0.000 2.583 19 G HA2 0.648 4.609 3.960 0.002 0.000 0.280 19 G HA3 0.648 4.609 3.960 0.002 0.000 0.280 19 G C 0.066 174.973 174.900 0.010 0.000 1.376 19 G CA 0.331 45.446 45.100 0.024 0.000 1.043 19 G HN 0.269 nan 8.290 nan 0.000 0.538 20 S N -1.449 114.250 115.700 -0.001 0.000 2.732 20 S HA 0.522 4.993 4.470 0.002 0.000 0.293 20 S C -1.531 173.060 174.600 -0.016 0.000 1.159 20 S CA -0.876 57.322 58.200 -0.002 0.000 0.847 20 S CB 1.775 64.978 63.200 0.004 0.000 1.169 20 S HN 0.352 nan 8.310 nan 0.000 0.501 21 D N 1.522 121.921 120.400 -0.002 0.000 2.425 21 D HA 0.556 5.197 4.640 0.002 0.000 0.247 21 D C 0.449 176.757 176.300 0.013 0.000 1.147 21 D CA 0.387 54.387 54.000 0.000 0.000 0.879 21 D CB 0.850 41.672 40.800 0.036 0.000 1.179 21 D HN 0.831 nan 8.370 nan 0.000 0.456 22 A N 2.971 125.793 122.820 0.004 0.000 2.313 22 A HA 0.292 4.613 4.320 0.002 0.000 0.261 22 A C 0.476 178.154 177.584 0.158 0.000 1.090 22 A CA -0.404 51.648 52.037 0.024 0.000 0.807 22 A CB 0.395 19.375 19.000 -0.034 0.000 1.055 22 A HN 0.576 nan 8.150 nan 0.000 0.492 23 E N -0.352 119.902 120.200 0.090 0.000 2.254 23 E HA 0.398 4.749 4.350 0.002 0.000 0.261 23 E C -1.013 175.633 176.600 0.077 0.000 1.051 23 E CA -0.815 55.653 56.400 0.113 0.000 0.902 23 E CB 0.830 30.629 29.700 0.165 0.000 1.168 23 E HN 0.452 nan 8.360 nan 0.000 0.423 24 I N 1.354 121.910 120.570 -0.024 0.000 2.618 24 I HA 0.073 4.244 4.170 0.002 0.000 0.284 24 I C 1.382 177.565 176.117 0.110 0.000 1.146 24 I CA 1.317 62.566 61.300 -0.085 0.000 1.425 24 I CB 0.071 38.000 38.000 -0.118 0.000 1.383 24 I HN 0.821 nan 8.210 nan 0.000 0.562 25 G N 5.188 114.061 108.800 0.120 0.000 2.168 25 G HA2 -0.360 3.601 3.960 0.002 0.000 0.263 25 G HA3 -0.360 3.601 3.960 0.002 0.000 0.263 25 G C 0.866 175.816 174.900 0.085 0.000 0.977 25 G CA 0.643 45.806 45.100 0.105 0.000 0.659 25 G HN 0.779 nan 8.290 nan 0.000 0.533 26 M N -0.975 118.624 119.600 -0.001 0.000 2.628 26 M HA 0.617 5.098 4.480 0.002 0.000 0.232 26 M C 0.882 176.801 176.300 -0.636 0.000 1.128 26 M CA 1.496 56.572 55.300 -0.373 0.000 1.040 26 M CB 0.532 32.861 32.600 -0.451 0.000 1.608 26 M HN 0.412 nan 8.290 nan 0.000 0.507 27 S N 0.903 116.220 115.700 -0.637 0.000 2.630 27 S HA 0.313 4.784 4.470 0.002 0.000 0.173 27 S C -2.213 171.833 174.600 -0.924 0.000 1.048 27 S CA -0.838 56.771 58.200 -0.985 0.000 1.172 27 S CB 0.476 63.351 63.200 -0.541 0.000 1.638 27 S HN 0.294 nan 8.310 nan 0.000 0.429 28 P HA 0.039 nan 4.420 nan 0.000 0.236 28 P C 0.485 177.626 177.300 -0.265 0.000 1.172 28 P CA 0.427 63.276 63.100 -0.418 0.000 0.759 28 P CB -0.489 31.053 31.700 -0.263 0.000 0.843 29 W N -1.617 119.675 121.300 -0.014 0.000 3.008 29 W HA 0.491 5.152 4.660 0.001 0.000 0.355 29 W C 0.325 176.864 176.519 0.035 0.000 1.095 29 W CA -0.982 56.357 57.345 -0.011 0.000 1.738 29 W CB -1.343 28.085 29.460 -0.053 0.000 1.091 29 W HN -0.212 nan 8.180 nan 0.000 0.574 30 Q N 2.454 122.311 119.800 0.095 0.000 2.271 30 Q HA 0.348 4.688 4.340 0.002 0.000 0.273 30 Q C -0.671 175.475 176.000 0.244 0.000 1.051 30 Q CA 0.286 56.179 55.803 0.150 0.000 0.901 30 Q CB 0.864 29.564 28.738 -0.063 0.000 1.174 30 Q HN 0.135 nan 8.270 nan 0.000 0.385 31 V N 5.167 125.255 119.914 0.291 0.000 2.864 31 V HA 0.496 4.617 4.120 0.002 0.000 0.314 31 V C -0.347 175.984 176.094 0.396 0.000 1.073 31 V CA -0.908 61.580 62.300 0.313 0.000 0.956 31 V CB 2.074 34.047 31.823 0.250 0.000 1.023 31 V HN 0.875 nan 8.190 nan 0.000 0.435 32 M N 3.835 123.639 119.600 0.340 0.000 2.125 32 M HA 0.520 5.001 4.480 0.002 0.000 0.321 32 M C -1.416 175.021 176.300 0.228 0.000 0.983 32 M CA -0.565 54.917 55.300 0.304 0.000 0.934 32 M CB 1.207 33.847 32.600 0.067 0.000 1.542 32 M HN 0.527 nan 8.290 nan 0.000 0.424 33 L N 5.216 126.574 121.223 0.227 0.000 2.278 33 L HA 0.385 4.726 4.340 0.002 0.000 0.287 33 L C -1.157 175.841 176.870 0.213 0.000 1.072 33 L CA -0.107 54.840 54.840 0.179 0.000 0.819 33 L CB 0.586 42.716 42.059 0.118 0.000 1.176 33 L HN 0.600 nan 8.230 nan 0.000 0.435 34 F N 4.028 123.981 119.950 0.005 0.000 2.538 34 F HA 0.545 5.073 4.527 0.001 0.000 0.325 34 F C 0.403 176.191 175.800 -0.020 0.000 1.066 34 F CA -0.559 57.429 58.000 -0.019 0.000 0.946 34 F CB 1.638 40.614 39.000 -0.040 0.000 1.199 34 F HN 0.378 nan 8.300 nan 0.000 0.473 35 R N 0.845 121.102 120.500 -0.404 0.000 2.603 35 R HA 0.460 4.801 4.340 0.002 0.000 0.225 35 R C -0.534 175.689 176.300 -0.130 0.000 1.300 35 R CA -0.658 55.304 56.100 -0.230 0.000 1.075 35 R CB 1.234 31.367 30.300 -0.278 0.000 1.663 35 R HN 0.617 nan 8.270 nan 0.000 0.546 36 S N 1.766 117.447 115.700 -0.032 0.000 2.481 36 S HA 0.172 4.643 4.470 0.002 0.000 0.282 36 S C -1.839 172.729 174.600 -0.053 0.000 1.243 36 S CA -1.351 56.827 58.200 -0.036 0.000 1.078 36 S CB 0.303 63.489 63.200 -0.023 0.000 0.916 36 S HN 0.375 nan 8.310 nan 0.000 0.495 37 P HA 0.162 nan 4.420 nan 0.000 0.274 37 P C -0.917 176.322 177.300 -0.101 0.000 1.246 37 P CA -0.532 62.529 63.100 -0.064 0.000 0.795 37 P CB 0.457 32.119 31.700 -0.062 0.000 1.006 38 Q N 0.860 120.623 119.800 -0.060 0.000 2.286 38 Q HA 0.202 4.542 4.340 0.002 0.000 0.267 38 Q C 0.201 176.039 176.000 -0.270 0.000 1.028 38 Q CA 0.625 56.396 55.803 -0.054 0.000 0.901 38 Q CB 0.432 29.267 28.738 0.163 0.000 1.183 38 Q HN 0.460 nan 8.270 nan 0.000 0.392 39 E N 3.331 123.022 120.200 -0.848 0.000 2.431 39 E HA 0.141 4.492 4.350 0.002 0.000 0.287 39 E C -1.922 173.982 176.600 -1.160 0.000 1.032 39 E CA -0.629 55.310 56.400 -0.768 0.000 0.839 39 E CB 1.027 30.519 29.700 -0.347 0.000 1.218 39 E HN 0.578 nan 8.360 nan 0.000 0.424 40 L N 6.086 126.944 121.223 -0.609 0.000 2.313 40 L HA 0.309 4.650 4.340 0.002 0.000 0.282 40 L C 0.426 177.216 176.870 -0.133 0.000 1.092 40 L CA -0.178 54.520 54.840 -0.237 0.000 0.831 40 L CB 0.295 42.415 42.059 0.102 0.000 1.159 40 L HN 0.718 nan 8.230 nan 0.000 0.442 41 L N 2.807 123.974 121.223 -0.093 0.000 2.781 41 L HA 0.490 4.831 4.340 0.002 0.000 0.245 41 L C 0.172 177.051 176.870 0.016 0.000 1.118 41 L CA -0.434 54.378 54.840 -0.047 0.000 0.918 41 L CB 0.283 42.289 42.059 -0.088 0.000 1.246 41 L HN 0.629 nan 8.230 nan 0.000 0.526 42 c N -0.598 118.046 118.600 0.073 0.000 3.211 42 c HA 0.685 5.256 4.570 0.002 0.000 0.350 42 c C 0.373 174.577 174.090 0.191 0.000 1.413 42 c CA -0.366 56.026 56.329 0.106 0.000 1.203 42 c CB 1.239 43.771 42.510 0.037 0.000 1.506 42 c HN 0.507 nan 8.230 nan 0.000 0.448 43 G N -0.140 108.775 108.800 0.191 0.000 2.552 43 G HA2 0.984 4.945 3.960 0.002 0.000 0.324 43 G HA3 0.984 4.945 3.960 0.002 0.000 0.324 43 G C -0.694 174.327 174.900 0.201 0.000 1.217 43 G CA 0.347 45.591 45.100 0.239 0.000 0.989 43 G HN 1.775 nan 8.290 nan 0.000 0.490 44 A N -0.963 121.989 122.820 0.220 0.000 2.457 44 A HA 0.890 5.211 4.320 0.002 0.000 0.305 44 A C -0.503 177.218 177.584 0.228 0.000 1.110 44 A CA 0.249 52.409 52.037 0.206 0.000 0.616 44 A CB 0.888 20.008 19.000 0.199 0.000 1.371 44 A HN 2.212 nan 8.150 nan 0.000 0.525 45 S N -0.701 115.134 115.700 0.225 0.000 2.570 45 S HA 0.699 5.170 4.470 0.002 0.000 0.270 45 S C -1.314 173.427 174.600 0.234 0.000 1.149 45 S CA -0.652 57.696 58.200 0.248 0.000 0.837 45 S CB 1.413 64.732 63.200 0.199 0.000 1.124 45 S HN 1.295 nan 8.310 nan 0.000 0.465 46 L N 2.974 124.352 121.223 0.258 0.000 2.265 46 L HA 0.525 4.866 4.340 0.002 0.000 0.288 46 L C 0.185 177.153 176.870 0.164 0.000 1.058 46 L CA -0.598 54.377 54.840 0.225 0.000 0.809 46 L CB 0.968 43.156 42.059 0.215 0.000 1.179 46 L HN 0.986 nan 8.230 nan 0.000 0.429 47 I N 0.881 121.554 120.570 0.172 0.000 4.240 47 I HA 0.328 4.499 4.170 0.002 0.000 0.331 47 I C 0.063 176.269 176.117 0.148 0.000 1.381 47 I CA -0.098 61.266 61.300 0.107 0.000 1.136 47 I CB 1.006 39.062 38.000 0.093 0.000 1.137 47 I HN 0.495 nan 8.210 nan 0.000 0.411 48 S N 1.496 117.346 115.700 0.251 0.000 2.614 48 S HA 0.078 4.549 4.470 0.002 0.000 0.280 48 S C 0.007 174.858 174.600 0.417 0.000 1.111 48 S CA 0.020 58.423 58.200 0.339 0.000 0.847 48 S CB 1.061 64.482 63.200 0.368 0.000 1.079 48 S HN 0.439 nan 8.310 nan 0.000 0.452 49 D N 1.961 122.624 120.400 0.439 0.000 2.357 49 D HA -0.125 4.516 4.640 0.002 0.000 0.216 49 D C 1.010 177.411 176.300 0.168 0.000 0.973 49 D CA 0.933 55.095 54.000 0.270 0.000 0.912 49 D CB 0.005 40.758 40.800 -0.078 0.000 0.900 49 D HN 0.519 nan 8.370 nan 0.000 0.501 50 R N -2.178 118.435 120.500 0.189 0.000 2.541 50 R HA 0.216 4.557 4.340 0.002 0.000 0.332 50 R C -0.697 175.552 176.300 -0.085 0.000 0.951 50 R CA -0.361 55.739 56.100 0.001 0.000 1.136 50 R CB 0.721 30.948 30.300 -0.122 0.000 1.449 50 R HN 0.011 nan 8.270 nan 0.000 0.531 51 W N -0.048 121.321 121.300 0.115 0.000 2.785 51 W HA 0.535 5.196 4.660 0.001 0.000 0.333 51 W C -0.772 175.824 176.519 0.128 0.000 1.062 51 W CA -0.732 56.680 57.345 0.111 0.000 1.233 51 W CB 1.625 31.139 29.460 0.090 0.000 1.413 51 W HN -0.377 nan 8.180 nan 0.000 0.489 52 V N 4.365 124.522 119.914 0.405 0.000 2.555 52 V HA 0.465 4.586 4.120 0.002 0.000 0.302 52 V C -0.898 175.381 176.094 0.309 0.000 1.038 52 V CA -1.076 61.404 62.300 0.301 0.000 0.887 52 V CB 1.597 33.559 31.823 0.232 0.000 0.991 52 V HN 0.366 nan 8.190 nan 0.000 0.434 53 L N 4.552 125.928 121.223 0.254 0.000 2.307 53 L HA 0.883 5.224 4.340 0.002 0.000 0.284 53 L C -0.144 176.851 176.870 0.208 0.000 1.023 53 L CA 0.954 55.937 54.840 0.238 0.000 0.810 53 L CB 1.721 43.901 42.059 0.202 0.000 1.231 53 L HN 0.839 nan 8.230 nan 0.000 0.423 54 T N 2.932 117.603 114.554 0.195 0.000 2.645 54 T HA 0.824 5.175 4.350 0.002 0.000 0.300 54 T C -1.292 173.477 174.700 0.116 0.000 1.210 54 T CA -0.035 62.156 62.100 0.151 0.000 1.034 54 T CB 1.110 70.054 68.868 0.126 0.000 1.537 54 T HN 0.904 nan 8.240 nan 0.000 0.492 55 A N 0.456 123.320 122.820 0.074 0.000 2.327 55 A HA 0.733 5.054 4.320 0.002 0.000 0.283 55 A C 1.423 178.969 177.584 -0.063 0.000 1.127 55 A CA 0.260 52.332 52.037 0.057 0.000 0.810 55 A CB 0.363 19.465 19.000 0.171 0.000 1.066 55 A HN 1.158 nan 8.150 nan 0.000 0.492 56 A N 1.076 123.797 122.820 -0.165 0.000 1.930 56 A HA -0.136 4.184 4.320 0.002 0.000 0.217 56 A C 1.807 179.181 177.584 -0.350 0.000 1.175 56 A CA 1.743 53.530 52.037 -0.417 0.000 0.627 56 A CB -0.919 17.473 19.000 -1.013 0.000 0.815 56 A HN 1.106 nan 8.150 nan 0.000 0.443 57 H N -1.504 117.447 119.070 -0.199 0.000 2.545 57 H HA -0.056 4.501 4.556 0.001 0.000 0.282 57 H C 1.720 177.067 175.328 0.032 0.000 1.020 57 H CA 1.410 57.485 56.048 0.045 0.000 1.243 57 H CB -0.834 29.035 29.762 0.179 0.000 1.377 57 H HN 0.397 nan 8.280 nan 0.000 0.581 58 c N 1.038 119.289 118.600 -0.581 0.000 2.446 58 c HA 0.212 4.783 4.570 0.002 0.000 0.279 58 c C 1.528 175.513 174.090 -0.174 0.000 1.366 58 c CA -0.089 55.993 56.329 -0.411 0.000 1.763 58 c CB -0.647 41.701 42.510 -0.270 0.000 1.929 58 c HN 0.340 nan 8.230 nan 0.000 0.509 59 L N -0.727 120.418 121.223 -0.130 0.000 2.304 59 L HA 0.407 4.748 4.340 0.002 0.000 0.268 59 L C 0.249 177.087 176.870 -0.054 0.000 1.010 59 L CA -0.189 54.608 54.840 -0.071 0.000 0.813 59 L CB 0.912 42.944 42.059 -0.045 0.000 1.315 59 L HN -0.142 nan 8.230 nan 0.000 0.445 60 T N -0.809 113.723 114.554 -0.037 0.000 2.928 60 T HA 0.116 4.467 4.350 0.002 0.000 0.284 60 T C 0.689 175.365 174.700 -0.040 0.000 1.008 60 T CA -0.497 61.578 62.100 -0.041 0.000 1.057 60 T CB 1.590 70.434 68.868 -0.040 0.000 1.018 60 T HN 0.523 nan 8.240 nan 0.000 0.493 61 E N 1.605 121.774 120.200 -0.053 0.000 2.236 61 E HA -0.204 4.147 4.350 0.002 0.000 0.205 61 E C 1.223 177.802 176.600 -0.036 0.000 1.028 61 E CA 1.629 57.997 56.400 -0.053 0.000 0.827 61 E CB -0.190 29.463 29.700 -0.077 0.000 0.735 61 E HN 0.659 nan 8.360 nan 0.000 0.470 62 N N -0.404 118.276 118.700 -0.033 0.000 2.338 62 N HA 0.064 4.805 4.740 0.002 0.000 0.251 62 N C -0.380 175.119 175.510 -0.018 0.000 1.199 62 N CA -0.034 53.002 53.050 -0.023 0.000 0.879 62 N CB 0.715 39.186 38.487 -0.025 0.000 1.159 62 N HN 0.007 nan 8.380 nan 0.000 0.514 63 D N 0.793 121.181 120.400 -0.020 0.000 2.389 63 D HA 0.192 4.833 4.640 0.002 0.000 0.206 63 D C 0.647 176.938 176.300 -0.015 0.000 1.055 63 D CA 0.242 54.228 54.000 -0.022 0.000 0.856 63 D CB 1.283 42.064 40.800 -0.031 0.000 0.957 63 D HN 0.292 nan 8.370 nan 0.000 0.509 64 L N 0.396 121.617 121.223 -0.003 0.000 2.304 64 L HA 0.594 4.935 4.340 0.002 0.000 0.268 64 L C -0.307 176.591 176.870 0.047 0.000 1.010 64 L CA -0.858 53.994 54.840 0.020 0.000 0.813 64 L CB 2.060 44.129 42.059 0.016 0.000 1.315 64 L HN -0.278 nan 8.230 nan 0.000 0.445 65 L N 0.355 121.634 121.223 0.093 0.000 2.415 65 L HA 0.639 4.980 4.340 0.002 0.000 0.256 65 L C -1.242 175.701 176.870 0.122 0.000 1.010 65 L CA -0.817 54.083 54.840 0.099 0.000 0.826 65 L CB 2.850 44.979 42.059 0.115 0.000 1.405 65 L HN 0.190 nan 8.230 nan 0.000 0.410 66 V N 1.581 121.549 119.914 0.091 0.000 2.604 66 V HA 0.551 4.672 4.120 0.002 0.000 0.305 66 V C -0.682 175.456 176.094 0.074 0.000 1.043 66 V CA -0.541 61.821 62.300 0.104 0.000 0.888 66 V CB 2.226 34.112 31.823 0.104 0.000 0.995 66 V HN 0.648 nan 8.190 nan 0.000 0.429 67 R N 5.370 125.913 120.500 0.072 0.000 2.439 67 R HA 0.680 5.021 4.340 0.002 0.000 0.310 67 R C -1.246 175.112 176.300 0.097 0.000 0.955 67 R CA -0.501 55.615 56.100 0.027 0.000 0.853 67 R CB 1.970 32.207 30.300 -0.104 0.000 1.171 67 R HN 0.568 nan 8.270 nan 0.000 0.449 68 I N 0.832 121.469 120.570 0.111 0.000 2.493 68 I HA 0.389 4.560 4.170 0.002 0.000 0.298 68 I C 1.027 177.233 176.117 0.148 0.000 0.998 68 I CA -0.511 60.882 61.300 0.155 0.000 1.137 68 I CB 2.003 40.101 38.000 0.164 0.000 1.310 68 I HN 0.907 nan 8.210 nan 0.000 0.445 69 G N 3.620 112.526 108.800 0.178 0.000 2.147 69 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 69 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 69 G C 0.072 175.054 174.900 0.137 0.000 1.005 69 G CA -0.195 45.006 45.100 0.167 0.000 0.713 69 G HN 0.623 nan 8.290 nan 0.000 0.515 70 K N -1.467 119.060 120.400 0.212 0.000 2.098 70 K HA 0.599 4.920 4.320 0.002 0.000 0.257 70 K C 0.734 177.601 176.600 0.444 0.000 0.999 70 K CA -0.413 55.996 56.287 0.203 0.000 0.924 70 K CB 1.189 33.700 32.500 0.019 0.000 1.028 70 K HN 0.302 nan 8.250 nan 0.000 0.466 71 H N -0.712 118.492 119.070 0.223 0.000 2.312 71 H HA 0.136 4.693 4.556 0.001 0.000 0.215 71 H C 0.006 175.533 175.328 0.331 0.000 0.870 71 H CA 0.231 56.444 56.048 0.274 0.000 0.982 71 H CB 0.624 30.438 29.762 0.086 0.000 1.330 71 H HN 0.448 nan 8.280 nan 0.000 0.399 72 S N 0.664 116.453 115.700 0.148 0.000 2.565 72 S HA 0.159 4.630 4.470 0.002 0.000 0.274 72 S C 1.254 175.778 174.600 -0.125 0.000 1.309 72 S CA -0.537 57.679 58.200 0.026 0.000 1.043 72 S CB 0.883 64.092 63.200 0.015 0.000 0.939 72 S HN 0.511 nan 8.310 nan 0.000 0.504 73 R N 1.805 122.219 120.500 -0.143 0.000 2.235 73 R HA -0.037 4.304 4.340 0.002 0.000 0.213 73 R C 1.336 177.486 176.300 -0.250 0.000 1.059 73 R CA 1.798 57.675 56.100 -0.372 0.000 0.997 73 R CB -0.281 29.955 30.300 -0.108 0.000 0.884 73 R HN 0.885 nan 8.270 nan 0.000 0.462 74 T N -2.608 111.867 114.554 -0.132 0.000 3.125 74 T HA 0.079 4.430 4.350 0.002 0.000 0.252 74 T C 0.801 175.461 174.700 -0.067 0.000 0.981 74 T CA -0.440 61.609 62.100 -0.084 0.000 1.069 74 T CB -0.206 68.643 68.868 -0.032 0.000 1.091 74 T HN 0.163 nan 8.240 nan 0.000 0.460 75 R N 1.148 121.624 120.500 -0.041 0.000 2.640 75 R HA 0.228 4.569 4.340 0.002 0.000 0.270 75 R C 0.146 176.450 176.300 0.008 0.000 1.024 75 R CA -0.483 55.610 56.100 -0.010 0.000 1.085 75 R CB -0.169 30.124 30.300 -0.012 0.000 0.963 75 R HN 0.442 nan 8.270 nan 0.000 0.426 76 Y N 2.839 123.074 120.300 -0.108 0.000 2.616 76 Y HA 0.551 5.102 4.550 0.001 0.000 0.389 76 Y C 0.307 176.148 175.900 -0.099 0.000 1.342 76 Y CA -0.035 57.990 58.100 -0.124 0.000 1.625 76 Y CB 0.568 38.960 38.460 -0.114 0.000 1.685 76 Y HN 0.705 nan 8.280 nan 0.000 0.650 77 A N 0.302 122.695 122.820 -0.713 0.000 1.761 77 A HA 0.236 4.557 4.320 0.002 0.000 0.168 77 A C 0.292 177.647 177.584 -0.381 0.000 1.884 77 A CA 0.145 51.767 52.037 -0.691 0.000 1.217 77 A CB -0.276 18.498 19.000 -0.376 0.000 0.934 77 A HN 0.673 nan 8.150 nan 0.000 0.682 78 N N 0.018 118.579 118.700 -0.231 0.000 2.575 78 N HA 0.505 5.246 4.740 0.002 0.000 0.275 78 N C 0.174 175.625 175.510 -0.098 0.000 1.202 78 N CA 0.077 53.052 53.050 -0.125 0.000 0.945 78 N CB 0.294 38.736 38.487 -0.074 0.000 1.247 78 N HN 0.500 nan 8.380 nan 0.000 0.510 79 I N -1.057 119.424 120.570 -0.150 0.000 3.680 79 I HA 0.013 4.184 4.170 0.002 0.000 0.261 79 I C 0.652 176.737 176.117 -0.054 0.000 1.121 79 I CA -0.215 60.998 61.300 -0.145 0.000 1.429 79 I CB 0.160 37.913 38.000 -0.412 0.000 1.719 79 I HN 0.180 nan 8.210 nan 0.000 0.413 80 E N 3.359 123.500 120.200 -0.099 0.000 2.392 80 E HA 0.218 4.569 4.350 0.002 0.000 0.256 80 E C -0.453 176.165 176.600 0.031 0.000 1.145 80 E CA -0.230 56.164 56.400 -0.011 0.000 0.929 80 E CB 1.089 30.778 29.700 -0.019 0.000 0.998 80 E HN -0.068 nan 8.360 nan 0.000 0.442 81 K N 1.500 121.944 120.400 0.073 0.000 2.435 81 K HA 0.488 4.809 4.320 0.002 0.000 0.251 81 K C -1.100 175.547 176.600 0.078 0.000 0.954 81 K CA -0.901 55.435 56.287 0.083 0.000 0.820 81 K CB 1.692 34.249 32.500 0.095 0.000 1.292 81 K HN 0.624 nan 8.250 nan 0.000 0.436 82 I N 1.371 121.982 120.570 0.068 0.000 2.474 82 I HA 0.334 4.505 4.170 0.002 0.000 0.294 82 I C -0.236 175.903 176.117 0.036 0.000 1.005 82 I CA -0.541 60.782 61.300 0.039 0.000 1.113 82 I CB 2.152 40.159 38.000 0.011 0.000 1.289 82 I HN 0.336 nan 8.210 nan 0.000 0.436 83 S N 5.932 121.654 115.700 0.037 0.000 2.570 83 S HA 0.644 5.115 4.470 0.002 0.000 0.286 83 S C -0.580 174.032 174.600 0.020 0.000 1.099 83 S CA -0.852 57.366 58.200 0.030 0.000 0.913 83 S CB 2.150 65.375 63.200 0.043 0.000 1.085 83 S HN 0.371 nan 8.310 nan 0.000 0.480 84 M N 2.189 121.790 119.600 0.002 0.000 2.409 84 M HA 0.497 4.978 4.480 0.002 0.000 0.329 84 M C -0.807 175.477 176.300 -0.026 0.000 1.180 84 M CA -0.385 54.909 55.300 -0.010 0.000 1.053 84 M CB 0.548 33.136 32.600 -0.020 0.000 1.586 84 M HN 0.505 nan 8.290 nan 0.000 0.461 85 L N 1.040 122.245 121.223 -0.031 0.000 2.307 85 L HA 0.336 4.677 4.340 0.002 0.000 0.282 85 L C 1.236 178.056 176.870 -0.083 0.000 1.051 85 L CA -0.212 54.597 54.840 -0.053 0.000 0.804 85 L CB 1.240 43.279 42.059 -0.034 0.000 1.197 85 L HN 0.812 nan 8.230 nan 0.000 0.431 86 E N 1.588 121.713 120.200 -0.125 0.000 2.162 86 E HA 0.081 4.432 4.350 0.002 0.000 0.193 86 E C -0.006 176.490 176.600 -0.174 0.000 0.953 86 E CA 0.515 56.830 56.400 -0.142 0.000 0.849 86 E CB 0.788 30.384 29.700 -0.172 0.000 0.810 86 E HN 0.307 nan 8.360 nan 0.000 0.470 87 K N 0.866 121.140 120.400 -0.211 0.000 2.571 87 K HA 0.332 4.653 4.320 0.002 0.000 0.252 87 K C -1.387 175.008 176.600 -0.342 0.000 0.956 87 K CA -0.451 55.632 56.287 -0.340 0.000 0.822 87 K CB 1.469 33.667 32.500 -0.504 0.000 1.286 87 K HN 0.065 nan 8.250 nan 0.000 0.439 88 I N 3.437 123.816 120.570 -0.319 0.000 2.472 88 I HA 0.245 4.416 4.170 0.002 0.000 0.290 88 I C -0.607 175.349 176.117 -0.268 0.000 1.016 88 I CA -0.622 60.593 61.300 -0.142 0.000 1.348 88 I CB 0.584 38.548 38.000 -0.061 0.000 1.417 88 I HN 0.421 nan 8.210 nan 0.000 0.521 89 Y N 6.202 126.627 120.300 0.208 0.000 2.349 89 Y HA 0.488 5.039 4.550 0.002 0.000 0.324 89 Y C -0.074 176.085 175.900 0.432 0.000 1.005 89 Y CA -0.424 57.863 58.100 0.311 0.000 1.240 89 Y CB 1.163 39.826 38.460 0.338 0.000 1.117 89 Y HN 0.318 nan 8.280 nan 0.000 0.463 90 I N 3.058 123.897 120.570 0.447 0.000 2.488 90 I HA 0.187 4.357 4.170 0.002 0.000 0.299 90 I C 0.433 176.751 176.117 0.336 0.000 0.984 90 I CA -0.962 60.512 61.300 0.289 0.000 1.250 90 I CB 0.970 39.055 38.000 0.141 0.000 1.389 90 I HN 0.578 nan 8.210 nan 0.000 0.488 91 H N 7.533 126.482 119.070 -0.202 0.000 2.897 91 H HA 0.064 4.621 4.556 0.002 0.000 0.347 91 H C -1.738 173.603 175.328 0.022 0.000 1.068 91 H CA -1.102 54.658 56.048 -0.480 0.000 1.426 91 H CB 1.507 30.735 29.762 -0.889 0.000 1.410 91 H HN 0.372 nan 8.280 nan 0.000 0.597 92 P HA -0.107 nan 4.420 nan 0.000 0.214 92 P C 0.653 178.134 177.300 0.300 0.000 1.162 92 P CA 1.073 64.295 63.100 0.203 0.000 0.879 92 P CB 0.400 32.166 31.700 0.109 0.000 0.786 93 R N -0.252 120.506 120.500 0.429 0.000 3.192 93 R HA 0.084 4.425 4.340 0.002 0.000 0.264 93 R C 0.053 176.443 176.300 0.150 0.000 1.464 93 R CA -0.542 55.706 56.100 0.247 0.000 1.309 93 R CB -1.323 29.099 30.300 0.203 0.000 1.283 93 R HN 0.305 nan 8.270 nan 0.000 0.584 94 Y N 1.394 121.755 120.300 0.102 0.000 2.613 94 Y HA 0.115 4.666 4.550 0.001 0.000 0.354 94 Y C -0.130 175.793 175.900 0.039 0.000 1.063 94 Y CA -1.569 56.543 58.100 0.020 0.000 1.384 94 Y CB -0.186 38.327 38.460 0.087 0.000 1.199 94 Y HN -0.065 nan 8.280 nan 0.000 0.517 95 N N 7.894 126.384 118.700 -0.350 0.000 2.466 95 N HA -0.006 4.735 4.740 0.002 0.000 0.263 95 N C -0.465 174.641 175.510 -0.672 0.000 1.178 95 N CA -0.439 52.287 53.050 -0.541 0.000 0.983 95 N CB -0.095 38.182 38.487 -0.350 0.000 1.331 95 N HN 0.696 nan 8.380 nan 0.000 0.500 96 W N 4.173 125.009 121.300 -0.773 0.000 1.694 96 W HA 0.259 4.920 4.660 0.001 0.000 0.425 96 W C 0.803 177.134 176.519 -0.313 0.000 0.615 96 W CA -0.740 56.251 57.345 -0.590 0.000 2.237 96 W CB -0.637 28.483 29.460 -0.567 0.000 1.478 96 W HN 0.557 nan 8.180 nan 0.000 0.427 97 E N 3.065 123.043 120.200 -0.370 0.000 2.196 97 E HA -0.353 3.998 4.350 0.002 0.000 0.222 97 E C 0.823 177.214 176.600 -0.349 0.000 1.072 97 E CA 2.833 59.049 56.400 -0.305 0.000 0.902 97 E CB -0.064 29.469 29.700 -0.279 0.000 0.780 97 E HN 0.512 nan 8.360 nan 0.000 0.467 98 N N -1.364 117.115 118.700 -0.367 0.000 2.286 98 N HA 0.038 4.779 4.740 0.002 0.000 0.245 98 N C 0.069 175.338 175.510 -0.401 0.000 1.363 98 N CA 0.185 52.938 53.050 -0.495 0.000 0.822 98 N CB -0.444 37.813 38.487 -0.383 0.000 1.345 98 N HN 0.251 nan 8.380 nan 0.000 0.494 99 L N -0.027 121.039 121.223 -0.261 0.000 3.737 99 L HA -0.216 4.125 4.340 0.002 0.000 0.418 99 L C -0.402 176.506 176.870 0.064 0.000 1.216 99 L CA 0.766 55.590 54.840 -0.026 0.000 0.915 99 L CB -1.508 40.573 42.059 0.036 0.000 1.834 99 L HN 0.289 nan 8.230 nan 0.000 0.943 100 D N 1.906 122.280 120.400 -0.045 0.000 2.458 100 D HA 0.116 4.757 4.640 0.002 0.000 0.243 100 D C 1.008 177.318 176.300 0.017 0.000 1.146 100 D CA 0.363 54.355 54.000 -0.014 0.000 0.877 100 D CB 0.418 41.170 40.800 -0.080 0.000 1.176 100 D HN 0.278 nan 8.370 nan 0.000 0.461 101 R N 1.712 122.203 120.500 -0.014 0.000 3.407 101 R HA -0.187 4.154 4.340 0.002 0.000 0.277 101 R C -0.695 175.595 176.300 -0.017 0.000 1.119 101 R CA 0.291 56.301 56.100 -0.150 0.000 0.750 101 R CB -1.713 28.301 30.300 -0.478 0.000 1.258 101 R HN 0.418 nan 8.270 nan 0.000 0.432 102 D N 1.376 121.838 120.400 0.103 0.000 2.367 102 D HA 0.376 5.016 4.640 0.002 0.000 0.255 102 D C 0.047 176.339 176.300 -0.013 0.000 1.300 102 D CA 0.569 54.634 54.000 0.109 0.000 0.959 102 D CB 0.271 41.203 40.800 0.220 0.000 1.064 102 D HN 0.365 nan 8.370 nan 0.000 0.509 103 I N 1.370 121.844 120.570 -0.161 0.000 2.842 103 I HA 0.590 4.761 4.170 0.002 0.000 0.296 103 I C -2.108 173.914 176.117 -0.158 0.000 1.538 103 I CA -0.491 60.741 61.300 -0.114 0.000 0.994 103 I CB 1.593 39.522 38.000 -0.118 0.000 1.372 103 I HN 0.389 nan 8.210 nan 0.000 0.478 104 A N 6.683 129.536 122.820 0.054 0.000 2.573 104 A HA 0.631 4.952 4.320 0.002 0.000 0.299 104 A C -2.238 175.584 177.584 0.396 0.000 1.060 104 A CA -0.448 51.724 52.037 0.226 0.000 0.736 104 A CB 1.250 20.307 19.000 0.094 0.000 1.280 104 A HN 0.586 nan 8.150 nan 0.000 0.401 105 L N 2.094 123.680 121.223 0.604 0.000 2.309 105 L HA 0.670 5.011 4.340 0.002 0.000 0.282 105 L C -0.176 177.029 176.870 0.557 0.000 1.036 105 L CA -0.296 54.870 54.840 0.543 0.000 0.806 105 L CB 1.711 44.042 42.059 0.454 0.000 1.220 105 L HN 0.773 nan 8.230 nan 0.000 0.429 106 M N 4.011 123.893 119.600 0.471 0.000 2.134 106 M HA 0.360 4.841 4.480 0.002 0.000 0.310 106 M C -0.605 175.821 176.300 0.209 0.000 0.966 106 M CA -0.396 55.085 55.300 0.302 0.000 0.922 106 M CB 2.007 34.719 32.600 0.187 0.000 1.537 106 M HN 0.370 nan 8.290 nan 0.000 0.424 107 K N 4.227 124.589 120.400 -0.063 0.000 2.201 107 K HA 0.557 4.878 4.320 0.002 0.000 0.278 107 K C -1.233 175.183 176.600 -0.306 0.000 1.027 107 K CA -0.463 55.471 56.287 -0.589 0.000 0.909 107 K CB 0.885 32.752 32.500 -1.054 0.000 1.062 107 K HN 0.707 nan 8.250 nan 0.000 0.465 108 L N 5.247 126.311 121.223 -0.266 0.000 2.349 108 L HA 0.177 4.518 4.340 0.002 0.000 0.275 108 L C 1.475 178.251 176.870 -0.156 0.000 1.115 108 L CA -0.366 54.394 54.840 -0.135 0.000 0.820 108 L CB 1.000 43.024 42.059 -0.058 0.000 1.135 108 L HN 0.727 nan 8.230 nan 0.000 0.445 109 K N 1.493 121.829 120.400 -0.107 0.000 2.074 109 K HA -0.147 4.174 4.320 0.002 0.000 0.209 109 K C 0.413 176.964 176.600 -0.082 0.000 1.048 109 K CA 1.619 57.849 56.287 -0.096 0.000 0.926 109 K CB 0.024 32.486 32.500 -0.065 0.000 0.713 109 K HN 0.367 nan 8.250 nan 0.000 0.444 110 K N 0.587 120.951 120.400 -0.060 0.000 2.397 110 K HA 0.218 4.539 4.320 0.002 0.000 0.253 110 K C -2.643 173.934 176.600 -0.037 0.000 0.932 110 K CA -2.467 53.793 56.287 -0.045 0.000 0.795 110 K CB 1.911 34.395 32.500 -0.027 0.000 1.159 110 K HN -0.208 nan 8.250 nan 0.000 0.424 111 P HA -0.066 nan 4.420 nan 0.000 0.270 111 P C -0.610 176.684 177.300 -0.009 0.000 1.221 111 P CA -0.289 62.795 63.100 -0.027 0.000 0.788 111 P CB 0.592 32.265 31.700 -0.045 0.000 0.904 112 V N 0.532 120.459 119.914 0.021 0.000 2.732 112 V HA 0.566 4.687 4.120 0.002 0.000 0.310 112 V C 0.541 176.629 176.094 -0.010 0.000 1.053 112 V CA -0.819 61.517 62.300 0.060 0.000 0.957 112 V CB 1.469 33.392 31.823 0.166 0.000 1.018 112 V HN 0.778 nan 8.190 nan 0.000 0.452 113 A N 2.726 125.567 122.820 0.034 0.000 2.301 113 A HA 0.784 5.105 4.320 0.002 0.000 0.312 113 A C -0.745 176.964 177.584 0.208 0.000 1.182 113 A CA -0.307 51.723 52.037 -0.012 0.000 0.826 113 A CB 0.181 19.192 19.000 0.018 0.000 1.134 113 A HN 0.504 nan 8.150 nan 0.000 0.501 114 F N 1.678 121.682 119.950 0.091 0.000 2.412 114 F HA 0.531 5.059 4.527 0.002 0.000 0.348 114 F C 1.209 177.052 175.800 0.072 0.000 1.102 114 F CA -0.512 57.559 58.000 0.117 0.000 1.196 114 F CB 1.187 40.292 39.000 0.175 0.000 1.144 114 F HN 0.700 nan 8.300 nan 0.000 0.541 115 S N 0.478 116.327 115.700 0.249 0.000 2.794 115 S HA 0.398 4.869 4.470 0.002 0.000 0.299 115 S C 0.075 174.611 174.600 -0.107 0.000 1.179 115 S CA -0.842 57.399 58.200 0.069 0.000 0.838 115 S CB 1.599 64.871 63.200 0.119 0.000 1.206 115 S HN 0.445 nan 8.310 nan 0.000 0.523 116 D N -0.150 120.021 120.400 -0.383 0.000 2.392 116 D HA 0.048 4.689 4.640 0.002 0.000 0.228 116 D C 0.335 176.223 176.300 -0.688 0.000 1.003 116 D CA 1.103 54.743 54.000 -0.600 0.000 0.917 116 D CB -0.195 40.123 40.800 -0.803 0.000 0.890 116 D HN 0.561 nan 8.370 nan 0.000 0.532 117 Y N -0.308 119.981 120.300 -0.019 0.000 2.535 117 Y HA 0.327 4.877 4.550 0.002 0.000 0.264 117 Y C 1.140 177.044 175.900 0.007 0.000 1.087 117 Y CA -0.330 57.759 58.100 -0.019 0.000 1.285 117 Y CB 0.982 39.438 38.460 -0.006 0.000 1.200 117 Y HN -0.188 nan 8.280 nan 0.000 0.514 118 I N 1.190 121.867 120.570 0.179 0.000 2.382 118 I HA 0.312 4.483 4.170 0.002 0.000 0.285 118 I C -1.152 175.042 176.117 0.129 0.000 1.007 118 I CA -0.388 61.017 61.300 0.175 0.000 1.142 118 I CB 1.057 39.205 38.000 0.246 0.000 1.289 118 I HN 0.089 nan 8.210 nan 0.000 0.453 119 H N 7.902 126.886 119.070 -0.143 0.000 3.029 119 H HA 0.454 5.011 4.556 0.001 0.000 0.358 119 H C -2.928 172.288 175.328 -0.187 0.000 1.129 119 H CA -1.320 54.504 56.048 -0.374 0.000 1.230 119 H CB 2.972 32.603 29.762 -0.218 0.000 1.827 119 H HN 0.199 nan 8.280 nan 0.000 0.530 120 P HA 0.161 nan 4.420 nan 0.000 0.274 120 P C -0.757 176.485 177.300 -0.097 0.000 1.237 120 P CA -0.349 62.579 63.100 -0.287 0.000 0.793 120 P CB 1.935 33.433 31.700 -0.337 0.000 0.977 121 V N 1.752 121.622 119.914 -0.073 0.000 2.881 121 V HA 0.344 4.465 4.120 0.002 0.000 0.316 121 V C -0.211 175.691 176.094 -0.320 0.000 1.070 121 V CA -0.633 61.422 62.300 -0.408 0.000 0.976 121 V CB 1.638 32.742 31.823 -1.199 0.000 1.038 121 V HN 0.703 nan 8.190 nan 0.000 0.446 122 c N 5.134 123.494 118.600 -0.399 0.000 2.534 122 c HA 0.516 5.087 4.570 0.002 0.000 0.385 122 c C 0.254 174.264 174.090 -0.133 0.000 1.264 122 c CA -0.783 55.358 56.329 -0.314 0.000 2.342 122 c CB 0.035 42.148 42.510 -0.662 0.000 2.564 122 c HN 0.744 nan 8.230 nan 0.000 0.603 123 L N 4.266 125.518 121.223 0.049 0.000 2.343 123 L HA 0.430 4.770 4.340 0.002 0.000 0.275 123 L C -1.721 175.357 176.870 0.348 0.000 1.056 123 L CA -1.321 53.620 54.840 0.169 0.000 0.804 123 L CB 1.027 43.169 42.059 0.138 0.000 1.203 123 L HN 0.473 nan 8.230 nan 0.000 0.440 124 P HA 0.173 nan 4.420 nan 0.000 0.274 124 P C -1.778 175.647 177.300 0.209 0.000 1.246 124 P CA -0.283 62.947 63.100 0.216 0.000 0.795 124 P CB 1.033 32.826 31.700 0.156 0.000 1.006 125 D N -1.002 119.344 120.400 -0.089 0.000 2.579 125 D HA 0.277 4.918 4.640 0.002 0.000 0.257 125 D C 1.184 177.111 176.300 -0.621 0.000 1.176 125 D CA -0.861 53.109 54.000 -0.051 0.000 0.914 125 D CB 0.555 41.367 40.800 0.021 0.000 1.431 125 D HN -0.033 nan 8.370 nan 0.000 0.454 126 R N 0.024 120.260 120.500 -0.440 0.000 2.168 126 R HA -0.194 4.147 4.340 0.002 0.000 0.242 126 R C 1.572 177.625 176.300 -0.411 0.000 1.123 126 R CA 1.682 57.497 56.100 -0.474 0.000 0.928 126 R CB -0.764 29.504 30.300 -0.053 0.000 0.873 126 R HN 0.627 nan 8.270 nan 0.000 0.434 127 E N 0.419 120.462 120.200 -0.260 0.000 2.048 127 E HA -0.107 4.244 4.350 0.002 0.000 0.202 127 E C 0.335 176.755 176.600 -0.300 0.000 1.021 127 E CA 1.011 57.275 56.400 -0.227 0.000 0.825 127 E CB -0.628 28.967 29.700 -0.174 0.000 0.756 127 E HN 0.295 nan 8.360 nan 0.000 0.454 128 T N 2.407 116.722 114.554 -0.399 0.000 2.793 128 T HA 0.099 4.450 4.350 0.002 0.000 0.289 128 T C 0.895 175.367 174.700 -0.380 0.000 0.956 128 T CA 0.172 61.997 62.100 -0.457 0.000 1.177 128 T CB 0.430 68.885 68.868 -0.688 0.000 0.897 128 T HN 0.116 nan 8.240 nan 0.000 0.533 129 L N 2.179 123.359 121.223 -0.071 0.000 2.756 129 L HA -0.163 4.178 4.340 0.002 0.000 0.430 129 L C 1.038 177.890 176.870 -0.030 0.000 0.699 129 L CA 1.030 55.891 54.840 0.034 0.000 3.148 129 L CB -1.417 40.614 42.059 -0.046 0.000 0.671 129 L HN 0.644 nan 8.230 nan 0.000 0.752 130 L N 1.912 123.021 121.223 -0.190 0.000 2.544 130 L HA 0.060 4.401 4.340 0.002 0.000 0.240 130 L C 0.242 176.886 176.870 -0.376 0.000 1.421 130 L CA 0.354 54.995 54.840 -0.332 0.000 1.206 130 L CB -0.358 41.445 42.059 -0.426 0.000 1.463 130 L HN 0.252 nan 8.230 nan 0.000 0.437 131 Q N 1.315 120.831 119.800 -0.474 0.000 2.340 131 Q HA 0.414 4.754 4.340 0.002 0.000 0.268 131 Q C -0.201 175.445 176.000 -0.590 0.000 1.031 131 Q CA -0.494 54.936 55.803 -0.622 0.000 0.804 131 Q CB 2.133 30.309 28.738 -0.936 0.000 1.286 131 Q HN 0.440 nan 8.270 nan 0.000 0.448 132 A N 1.068 123.659 122.820 -0.381 0.000 2.580 132 A HA 0.363 4.684 4.320 0.002 0.000 0.244 132 A C 1.229 178.692 177.584 -0.202 0.000 1.045 132 A CA 1.529 53.414 52.037 -0.254 0.000 0.761 132 A CB -0.488 18.396 19.000 -0.194 0.000 0.962 132 A HN 1.057 nan 8.150 nan 0.000 0.512 133 G N 1.312 110.058 108.800 -0.089 0.000 2.376 133 G HA2 -0.193 3.768 3.960 0.002 0.000 0.208 133 G HA3 -0.193 3.768 3.960 0.002 0.000 0.208 133 G C 0.126 175.133 174.900 0.178 0.000 1.032 133 G CA 0.067 45.188 45.100 0.035 0.000 0.641 133 G HN 0.772 nan 8.290 nan 0.000 0.503 134 Y N 2.219 122.472 120.300 -0.077 0.000 2.497 134 Y HA 0.559 5.109 4.550 0.001 0.000 0.334 134 Y C 1.154 177.025 175.900 -0.049 0.000 1.199 134 Y CA -0.506 57.554 58.100 -0.067 0.000 1.425 134 Y CB 0.458 38.868 38.460 -0.083 0.000 1.291 134 Y HN 0.193 nan 8.280 nan 0.000 0.562 135 K N 1.199 121.656 120.400 0.094 0.000 2.123 135 K HA 0.720 5.041 4.320 0.002 0.000 0.259 135 K C 0.206 176.817 176.600 0.018 0.000 0.960 135 K CA -0.648 55.665 56.287 0.045 0.000 0.872 135 K CB 1.686 34.185 32.500 -0.002 0.000 1.079 135 K HN 0.851 nan 8.250 nan 0.000 0.440 136 G N 0.776 109.542 108.800 -0.056 0.000 2.730 136 G HA2 0.490 4.451 3.960 0.002 0.000 0.289 136 G HA3 0.490 4.451 3.960 0.002 0.000 0.289 136 G C -1.477 173.031 174.900 -0.652 0.000 1.341 136 G CA -0.695 44.073 45.100 -0.554 0.000 0.932 136 G HN 0.482 nan 8.290 nan 0.000 0.481 137 R N -0.193 119.914 120.500 -0.655 0.000 2.393 137 R HA 0.633 4.974 4.340 0.002 0.000 0.310 137 R C -1.286 174.810 176.300 -0.341 0.000 0.968 137 R CA -0.391 55.511 56.100 -0.331 0.000 0.867 137 R CB 1.714 31.960 30.300 -0.089 0.000 1.124 137 R HN 0.286 nan 8.270 nan 0.000 0.450 138 V N 3.423 123.258 119.914 -0.130 0.000 2.604 138 V HA 0.543 4.663 4.120 0.002 0.000 0.305 138 V C -0.416 175.682 176.094 0.007 0.000 1.043 138 V CA -0.590 61.730 62.300 0.033 0.000 0.888 138 V CB 1.986 33.922 31.823 0.189 0.000 0.995 138 V HN 1.032 nan 8.190 nan 0.000 0.429 139 T N 0.556 115.113 114.554 0.006 0.000 2.894 139 T HA 0.948 5.299 4.350 0.002 0.000 0.309 139 T C -0.263 174.350 174.700 -0.145 0.000 1.208 139 T CA -0.255 61.784 62.100 -0.102 0.000 1.016 139 T CB 2.141 70.904 68.868 -0.175 0.000 1.192 139 T HN 1.432 nan 8.240 nan 0.000 0.491 140 G N -0.265 108.358 108.800 -0.294 0.000 2.320 140 G HA2 0.415 4.376 3.960 0.002 0.000 0.296 140 G HA3 0.415 4.376 3.960 0.002 0.000 0.296 140 G C -1.512 173.170 174.900 -0.363 0.000 1.306 140 G CA -0.837 44.071 45.100 -0.321 0.000 0.836 140 G HN 0.669 nan 8.290 nan 0.000 0.517 141 W N 1.346 122.676 121.300 0.050 0.000 2.926 141 W HA 0.405 5.066 4.660 0.001 0.000 0.419 141 W C 1.104 177.650 176.519 0.045 0.000 0.993 141 W CA -0.301 57.066 57.345 0.036 0.000 2.025 141 W CB 0.676 30.160 29.460 0.040 0.000 1.152 141 W HN 0.840 nan 8.180 nan 0.000 0.659 142 G N 1.598 110.521 108.800 0.205 0.000 2.647 142 G HA2 -0.072 3.889 3.960 0.002 0.000 0.271 142 G HA3 -0.072 3.889 3.960 0.002 0.000 0.271 142 G C 0.313 175.288 174.900 0.124 0.000 1.300 142 G CA -0.306 44.887 45.100 0.156 0.000 0.997 142 G HN -0.058 nan 8.290 nan 0.000 0.533 143 N N -0.514 118.244 118.700 0.098 0.000 2.518 143 N HA 0.080 4.821 4.740 0.002 0.000 0.266 143 N C 1.231 176.781 175.510 0.066 0.000 1.196 143 N CA -0.216 52.880 53.050 0.078 0.000 0.947 143 N CB 1.392 39.919 38.487 0.066 0.000 1.098 143 N HN 0.307 nan 8.380 nan 0.000 0.450 144 L N 0.303 121.561 121.223 0.058 0.000 2.599 144 L HA 0.090 4.431 4.340 0.002 0.000 0.230 144 L C 1.213 178.107 176.870 0.040 0.000 1.141 144 L CA 0.405 55.273 54.840 0.047 0.000 0.877 144 L CB -0.780 41.304 42.059 0.043 0.000 1.009 144 L HN 0.627 nan 8.230 nan 0.000 0.447 145 K N -0.063 120.361 120.400 0.041 0.000 2.491 145 K HA 0.456 4.777 4.320 0.002 0.000 0.275 145 K C -1.087 175.536 176.600 0.038 0.000 0.982 145 K CA -0.714 55.594 56.287 0.035 0.000 0.794 145 K CB 0.686 33.203 32.500 0.029 0.000 1.488 145 K HN -0.041 nan 8.250 nan 0.000 0.360 146 E N 1.318 121.538 120.200 0.033 0.000 2.174 146 E HA 0.447 4.798 4.350 0.002 0.000 0.282 146 E C -0.525 176.094 176.600 0.031 0.000 0.992 146 E CA -0.376 56.045 56.400 0.034 0.000 0.803 146 E CB 1.405 31.123 29.700 0.030 0.000 1.090 146 E HN 0.560 nan 8.360 nan 0.000 0.396 151 Q N 1.674 121.509 119.800 0.057 0.000 2.248 151 Q HA 0.587 4.928 4.340 0.002 0.000 0.263 151 Q C -2.693 173.356 176.000 0.081 0.000 1.007 151 Q CA -2.009 53.842 55.803 0.080 0.000 0.877 151 Q CB 2.136 30.928 28.738 0.089 0.000 1.315 151 Q HN 0.369 nan 8.270 nan 0.000 0.454 152 P HA 0.060 nan 4.420 nan 0.000 0.274 152 P C 0.205 177.566 177.300 0.102 0.000 1.256 152 P CA -0.223 62.935 63.100 0.096 0.000 0.795 152 P CB 0.794 32.557 31.700 0.106 0.000 1.038 153 S N -1.140 114.603 115.700 0.072 0.000 2.492 153 S HA 0.171 4.642 4.470 0.002 0.000 0.218 153 S C 0.753 175.386 174.600 0.055 0.000 1.016 153 S CA 0.034 58.266 58.200 0.053 0.000 0.916 153 S CB -0.116 63.104 63.200 0.034 0.000 0.791 153 S HN 0.271 nan 8.310 nan 0.000 0.513 154 V N 1.506 121.448 119.914 0.047 0.000 3.074 154 V HA 0.511 4.632 4.120 0.002 0.000 0.314 154 V C -0.560 175.531 176.094 -0.004 0.000 1.117 154 V CA -1.228 61.028 62.300 -0.072 0.000 1.014 154 V CB 1.903 33.581 31.823 -0.242 0.000 1.057 154 V HN 0.429 nan 8.190 nan 0.000 0.438 155 L N 2.972 124.094 121.223 -0.169 0.000 2.490 155 L HA 0.234 4.575 4.340 0.002 0.000 0.274 155 L C 0.047 176.722 176.870 -0.325 0.000 1.201 155 L CA 0.773 55.324 54.840 -0.481 0.000 0.869 155 L CB 0.225 41.968 42.059 -0.528 0.000 1.123 155 L HN 0.626 nan 8.230 nan 0.000 0.484 156 Q N 3.496 123.098 119.800 -0.329 0.000 2.257 156 Q HA 0.579 4.920 4.340 0.002 0.000 0.262 156 Q C -1.067 174.833 176.000 -0.167 0.000 0.997 156 Q CA -0.540 55.160 55.803 -0.172 0.000 0.873 156 Q CB 2.348 31.031 28.738 -0.092 0.000 1.312 156 Q HN 0.576 nan 8.270 nan 0.000 0.450 157 V N 0.965 120.819 119.914 -0.100 0.000 2.962 157 V HA 0.796 4.917 4.120 0.002 0.000 0.313 157 V C -1.503 174.572 176.094 -0.032 0.000 1.099 157 V CA -0.695 61.553 62.300 -0.086 0.000 0.971 157 V CB 2.376 34.139 31.823 -0.099 0.000 1.028 157 V HN 0.514 nan 8.190 nan 0.000 0.430 158 V N 6.076 125.982 119.914 -0.013 0.000 2.781 158 V HA 0.472 4.593 4.120 0.002 0.000 0.289 158 V C -1.390 174.727 176.094 0.038 0.000 1.275 158 V CA -0.777 61.544 62.300 0.036 0.000 0.936 158 V CB 2.256 34.122 31.823 0.071 0.000 1.074 158 V HN 0.987 nan 8.190 nan 0.000 0.444 159 N N 6.946 125.678 118.700 0.053 0.000 2.444 159 N HA 0.602 5.342 4.740 0.002 0.000 0.271 159 N C -0.888 174.654 175.510 0.053 0.000 1.069 159 N CA -0.074 52.992 53.050 0.026 0.000 0.965 159 N CB 1.895 40.404 38.487 0.037 0.000 1.092 159 N HN 0.615 nan 8.380 nan 0.000 0.476 160 L N 3.127 124.348 121.223 -0.004 0.000 2.386 160 L HA 0.499 4.840 4.340 0.002 0.000 0.271 160 L C -2.278 174.525 176.870 -0.112 0.000 0.993 160 L CA -2.030 52.744 54.840 -0.110 0.000 0.819 160 L CB 2.719 44.800 42.059 0.036 0.000 1.294 160 L HN 0.235 nan 8.230 nan 0.000 0.414 161 P HA 0.193 nan 4.420 nan 0.000 0.280 161 P C -0.503 176.725 177.300 -0.120 0.000 1.244 161 P CA -0.160 62.831 63.100 -0.183 0.000 0.784 161 P CB 1.034 32.573 31.700 -0.270 0.000 0.913 162 I N 3.060 123.590 120.570 -0.068 0.000 2.533 162 I HA 0.065 4.235 4.170 0.002 0.000 0.284 162 I C 0.771 176.783 176.117 -0.174 0.000 1.109 162 I CA -0.351 60.866 61.300 -0.139 0.000 1.412 162 I CB 0.594 38.471 38.000 -0.205 0.000 1.396 162 I HN 0.066 nan 8.210 nan 0.000 0.543 163 V N 6.450 126.236 119.914 -0.213 0.000 2.644 163 V HA 0.110 4.231 4.120 0.002 0.000 0.295 163 V C 0.473 176.437 176.094 -0.218 0.000 1.053 163 V CA -0.828 61.309 62.300 -0.271 0.000 0.987 163 V CB 1.406 32.927 31.823 -0.503 0.000 1.006 163 V HN 0.736 nan 8.190 nan 0.000 0.472 164 E N 5.051 125.137 120.200 -0.190 0.000 2.360 164 E HA 0.129 4.480 4.350 0.002 0.000 0.269 164 E C 0.701 177.237 176.600 -0.107 0.000 1.022 164 E CA -0.351 55.968 56.400 -0.136 0.000 0.887 164 E CB 0.869 30.503 29.700 -0.110 0.000 0.990 164 E HN 0.499 nan 8.360 nan 0.000 0.426 165 R N 2.468 122.936 120.500 -0.054 0.000 2.168 165 R HA -0.213 4.128 4.340 0.002 0.000 0.242 165 R C -0.683 175.620 176.300 0.004 0.000 1.123 165 R CA 2.534 58.635 56.100 0.002 0.000 0.928 165 R CB -1.827 28.490 30.300 0.028 0.000 0.873 165 R HN 0.471 nan 8.270 nan 0.000 0.434 166 P HA -0.264 nan 4.420 nan 0.000 0.222 166 P C 1.504 178.808 177.300 0.006 0.000 1.159 166 P CA 1.705 64.807 63.100 0.003 0.000 0.920 166 P CB -0.100 31.594 31.700 -0.010 0.000 0.793 167 V N -0.756 119.134 119.914 -0.041 0.000 2.255 167 V HA -0.321 3.800 4.120 0.002 0.000 0.247 167 V C 2.587 178.676 176.094 -0.009 0.000 1.051 167 V CA 2.408 64.671 62.300 -0.062 0.000 1.018 167 V CB -1.610 30.079 31.823 -0.223 0.000 0.641 167 V HN 0.230 nan 8.190 nan 0.000 0.445 168 c N -0.299 118.280 118.600 -0.036 0.000 2.413 168 c HA -0.195 4.376 4.570 0.002 0.000 0.277 168 c C 2.751 177.017 174.090 0.293 0.000 1.265 168 c CA 1.394 57.830 56.329 0.177 0.000 1.752 168 c CB -1.081 41.558 42.510 0.216 0.000 1.998 168 c HN 0.612 nan 8.230 nan 0.000 0.489 169 K N 1.219 121.716 120.400 0.162 0.000 2.025 169 K HA -0.166 4.155 4.320 0.002 0.000 0.207 169 K C 0.967 177.634 176.600 0.112 0.000 1.049 169 K CA 2.075 58.435 56.287 0.122 0.000 0.933 169 K CB -0.188 32.357 32.500 0.075 0.000 0.714 169 K HN 0.620 nan 8.250 nan 0.000 0.438 170 D N -0.413 120.052 120.400 0.108 0.000 2.525 170 D HA -0.015 4.626 4.640 0.002 0.000 0.229 170 D C 0.374 176.753 176.300 0.132 0.000 1.202 170 D CA -0.124 53.935 54.000 0.099 0.000 0.828 170 D CB 0.659 41.501 40.800 0.069 0.000 1.008 170 D HN 0.131 nan 8.370 nan 0.000 0.493 171 S N -1.951 113.867 115.700 0.197 0.000 2.559 171 S HA 0.235 4.706 4.470 0.002 0.000 0.226 171 S C 0.488 175.228 174.600 0.233 0.000 1.000 171 S CA -0.299 58.047 58.200 0.243 0.000 0.948 171 S CB 0.315 63.757 63.200 0.404 0.000 0.870 171 S HN 0.204 nan 8.310 nan 0.000 0.497 172 T N 0.704 115.379 114.554 0.201 0.000 2.982 172 T HA 0.412 4.763 4.350 0.002 0.000 0.321 172 T C -0.364 174.396 174.700 0.099 0.000 1.229 172 T CA -0.709 61.495 62.100 0.173 0.000 1.044 172 T CB 1.453 70.466 68.868 0.241 0.000 1.184 172 T HN 0.146 nan 8.240 nan 0.000 0.477 173 R N 2.802 123.339 120.500 0.063 0.000 2.320 173 R HA 0.309 4.649 4.340 0.002 0.000 0.211 173 R C 0.571 176.860 176.300 -0.018 0.000 0.931 173 R CA 0.083 56.195 56.100 0.021 0.000 1.071 173 R CB -0.133 30.174 30.300 0.011 0.000 1.025 173 R HN 0.549 nan 8.270 nan 0.000 0.495 174 I N 0.793 121.348 120.570 -0.025 0.000 2.834 174 I HA 0.115 4.286 4.170 0.002 0.000 0.305 174 I C 0.848 176.914 176.117 -0.086 0.000 1.008 174 I CA -0.690 60.541 61.300 -0.115 0.000 1.273 174 I CB 0.805 38.657 38.000 -0.246 0.000 1.432 174 I HN -0.105 nan 8.210 nan 0.000 0.557 175 R N 4.792 125.217 120.500 -0.125 0.000 2.248 175 R HA 0.258 4.599 4.340 0.002 0.000 0.337 175 R C -0.718 175.548 176.300 -0.056 0.000 1.106 175 R CA -0.698 55.353 56.100 -0.082 0.000 0.959 175 R CB 0.087 30.330 30.300 -0.094 0.000 1.075 175 R HN 0.383 nan 8.270 nan 0.000 0.480 176 I N 3.588 124.147 120.570 -0.019 0.000 2.648 176 I HA 0.039 4.210 4.170 0.002 0.000 0.284 176 I C 0.849 176.990 176.117 0.040 0.000 1.153 176 I CA 0.486 61.795 61.300 0.016 0.000 1.426 176 I CB 1.025 39.056 38.000 0.053 0.000 1.381 176 I HN 0.592 nan 8.210 nan 0.000 0.571 177 T N 4.631 119.226 114.554 0.069 0.000 2.949 177 T HA 0.256 4.607 4.350 0.002 0.000 0.287 177 T C 0.888 175.649 174.700 0.103 0.000 1.034 177 T CA -0.503 61.634 62.100 0.062 0.000 1.018 177 T CB 1.482 70.373 68.868 0.037 0.000 1.135 177 T HN 0.475 nan 8.240 nan 0.000 0.532 178 D N 0.934 121.381 120.400 0.078 0.000 2.348 178 D HA -0.049 4.592 4.640 0.002 0.000 0.216 178 D C 1.026 177.403 176.300 0.128 0.000 0.970 178 D CA 0.615 54.674 54.000 0.098 0.000 0.889 178 D CB 0.142 40.966 40.800 0.041 0.000 0.912 178 D HN 0.324 nan 8.370 nan 0.000 0.524 179 N N 0.592 119.356 118.700 0.106 0.000 2.461 179 N HA 0.033 4.774 4.740 0.002 0.000 0.188 179 N C 0.745 176.396 175.510 0.234 0.000 1.134 179 N CA 0.283 53.407 53.050 0.123 0.000 0.878 179 N CB 0.432 38.938 38.487 0.032 0.000 0.972 179 N HN 0.423 nan 8.380 nan 0.000 0.456 180 M N -1.002 118.752 119.600 0.256 0.000 2.667 180 M HA 0.659 5.140 4.480 0.002 0.000 0.286 180 M C -1.325 175.156 176.300 0.301 0.000 1.270 180 M CA -1.143 54.285 55.300 0.214 0.000 0.826 180 M CB 2.511 35.214 32.600 0.172 0.000 1.743 180 M HN -0.138 nan 8.290 nan 0.000 0.460 181 F N -0.311 119.709 119.950 0.117 0.000 2.686 181 F HA 0.868 5.396 4.527 0.001 0.000 0.311 181 F C -1.406 174.343 175.800 -0.085 0.000 1.128 181 F CA -1.361 56.643 58.000 0.006 0.000 0.946 181 F CB 0.923 39.828 39.000 -0.158 0.000 1.336 181 F HN 1.094 nan 8.300 nan 0.000 0.457 182 c N 1.765 120.362 118.600 -0.006 0.000 2.634 182 c HA 1.015 5.586 4.570 0.002 0.000 0.313 182 c C -0.583 173.393 174.090 -0.190 0.000 1.198 182 c CA 0.022 56.115 56.329 -0.393 0.000 1.605 182 c CB 0.663 42.463 42.510 -1.184 0.000 2.196 182 c HN 1.526 nan 8.230 nan 0.000 0.486 183 A N 2.222 124.954 122.820 -0.147 0.000 2.435 183 A HA 0.791 5.112 4.320 0.002 0.000 0.304 183 A C -1.464 176.134 177.584 0.023 0.000 1.064 183 A CA -0.506 51.469 52.037 -0.103 0.000 0.727 183 A CB 0.748 19.637 19.000 -0.185 0.000 1.284 183 A HN 0.914 nan 8.150 nan 0.000 0.415 184 Y N 1.101 121.512 120.300 0.184 0.000 2.309 184 Y HA 0.257 4.808 4.550 0.002 0.000 0.327 184 Y C 1.438 177.471 175.900 0.221 0.000 1.172 184 Y CA 0.020 58.217 58.100 0.162 0.000 1.280 184 Y CB 1.267 39.779 38.460 0.086 0.000 1.234 184 Y HN 0.739 nan 8.280 nan 0.000 0.512 185 K N 1.446 122.083 120.400 0.395 0.000 2.432 185 K HA -0.029 4.292 4.320 0.002 0.000 0.196 185 K C 0.122 176.826 176.600 0.174 0.000 1.038 185 K CA 0.218 56.705 56.287 0.332 0.000 0.986 185 K CB -0.022 32.635 32.500 0.261 0.000 0.782 185 K HN 0.601 nan 8.250 nan 0.000 0.485 186 K N 0.979 121.196 120.400 -0.305 0.000 4.127 186 K HA -0.269 4.052 4.320 0.002 0.000 0.554 186 K C 0.032 176.345 176.600 -0.479 0.000 2.533 186 K CA 0.986 56.957 56.287 -0.527 0.000 1.971 186 K CB 0.115 31.992 32.500 -1.037 0.000 1.601 186 K HN 0.215 nan 8.250 nan 0.000 0.443 187 R N 0.012 120.341 120.500 -0.285 0.000 3.287 187 R HA 0.699 5.040 4.340 0.002 0.000 0.221 187 R C -0.096 176.266 176.300 0.104 0.000 1.684 187 R CA -0.551 55.517 56.100 -0.052 0.000 0.976 187 R CB 1.018 31.304 30.300 -0.024 0.000 2.102 187 R HN 0.837 nan 8.270 nan 0.000 0.541 188 G N 1.047 109.923 108.800 0.126 0.000 3.055 188 G HA2 0.097 4.058 3.960 0.002 0.000 0.685 188 G HA3 0.097 4.058 3.960 0.002 0.000 0.685 188 G C -1.650 173.352 174.900 0.170 0.000 1.212 188 G CA -0.544 44.657 45.100 0.170 0.000 0.822 188 G HN 0.558 nan 8.290 nan 0.000 0.610 189 D N -0.577 119.900 120.400 0.128 0.000 2.710 189 D HA 0.736 5.377 4.640 0.002 0.000 0.276 189 D C 0.135 176.501 176.300 0.111 0.000 1.267 189 D CA 0.585 54.656 54.000 0.117 0.000 0.772 189 D CB 1.454 42.295 40.800 0.068 0.000 1.299 189 D HN 1.243 nan 8.370 nan 0.000 0.421 190 A N 0.383 123.271 122.820 0.113 0.000 2.304 190 A HA 0.671 4.992 4.320 0.002 0.000 0.301 190 A C -0.453 177.168 177.584 0.061 0.000 1.132 190 A CA -0.339 51.758 52.037 0.099 0.000 0.819 190 A CB 0.826 19.889 19.000 0.105 0.000 1.094 190 A HN 0.590 nan 8.150 nan 0.000 0.492 191 c N 0.762 119.403 118.600 0.070 0.000 3.044 191 c HA 0.522 5.093 4.570 0.002 0.000 0.315 191 c C 0.199 174.338 174.090 0.083 0.000 1.320 191 c CA -0.583 55.787 56.329 0.067 0.000 1.582 191 c CB 1.151 43.699 42.510 0.063 0.000 2.039 191 c HN 0.988 nan 8.230 nan 0.000 0.466 192 E N 0.637 120.888 120.200 0.085 0.000 2.975 192 E HA 0.189 4.540 4.350 0.002 0.000 0.269 192 E C 1.101 177.764 176.600 0.106 0.000 0.905 192 E CA 1.874 58.332 56.400 0.098 0.000 0.967 192 E CB 0.085 29.835 29.700 0.083 0.000 0.925 192 E HN 1.236 nan 8.360 nan 0.000 0.507 193 G N 3.785 112.657 108.800 0.119 0.000 2.232 193 G HA2 -0.229 3.732 3.960 0.002 0.000 0.226 193 G HA3 -0.229 3.732 3.960 0.002 0.000 0.226 193 G C 0.566 175.563 174.900 0.162 0.000 0.996 193 G CA 0.214 45.395 45.100 0.135 0.000 0.626 193 G HN 0.618 nan 8.290 nan 0.000 0.509 194 D N 0.993 121.478 120.400 0.142 0.000 2.367 194 D HA 0.191 4.832 4.640 0.002 0.000 0.207 194 D C 1.159 177.547 176.300 0.146 0.000 1.034 194 D CA 0.578 54.661 54.000 0.138 0.000 0.861 194 D CB 0.242 41.110 40.800 0.112 0.000 0.943 194 D HN 0.343 nan 8.370 nan 0.000 0.515 195 S N -0.208 115.586 115.700 0.156 0.000 2.558 195 S HA 0.280 4.751 4.470 0.002 0.000 0.293 195 S C 1.557 176.247 174.600 0.151 0.000 1.292 195 S CA 0.816 59.133 58.200 0.196 0.000 1.063 195 S CB 0.949 64.330 63.200 0.302 0.000 0.831 195 S HN 0.489 nan 8.310 nan 0.000 0.499 196 G N 2.349 111.249 108.800 0.166 0.000 2.241 196 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 196 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 196 G C 0.478 175.480 174.900 0.171 0.000 0.998 196 G CA -0.044 45.141 45.100 0.142 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.519 197 G N 0.978 109.885 108.800 0.178 0.000 2.684 197 G HA2 0.540 4.500 3.960 0.002 0.000 0.255 197 G HA3 0.540 4.500 3.960 0.002 0.000 0.255 197 G C -1.943 173.086 174.900 0.215 0.000 1.219 197 G CA 0.043 45.253 45.100 0.183 0.000 0.901 197 G HN 0.451 nan 8.290 nan 0.000 0.548 198 P HA 0.390 nan 4.420 nan 0.000 0.290 198 P C -1.608 175.849 177.300 0.261 0.000 1.283 198 P CA -0.702 62.532 63.100 0.224 0.000 0.869 198 P CB 1.900 33.689 31.700 0.149 0.000 1.100 199 F N 3.694 123.723 119.950 0.131 0.000 2.382 199 F HA 0.414 4.942 4.527 0.001 0.000 0.361 199 F C -0.737 175.110 175.800 0.078 0.000 1.109 199 F CA -0.703 57.335 58.000 0.063 0.000 1.031 199 F CB 0.774 39.732 39.000 -0.070 0.000 1.234 199 F HN 0.162 nan 8.300 nan 0.000 0.445 200 V N 4.354 124.152 119.914 -0.193 0.000 2.881 200 V HA 0.723 4.844 4.120 0.002 0.000 0.316 200 V C -0.631 175.444 176.094 -0.030 0.000 1.070 200 V CA -0.917 61.374 62.300 -0.014 0.000 0.976 200 V CB 2.043 33.913 31.823 0.078 0.000 1.038 200 V HN 0.816 nan 8.190 nan 0.000 0.446 201 M N 2.190 121.859 119.600 0.115 0.000 2.572 201 M HA 0.557 5.038 4.480 0.002 0.000 0.299 201 M C -0.893 175.318 176.300 -0.149 0.000 1.205 201 M CA -0.640 54.664 55.300 0.006 0.000 0.876 201 M CB 2.777 35.379 32.600 0.003 0.000 1.728 201 M HN 0.754 nan 8.290 nan 0.000 0.458 202 K N 0.994 121.097 120.400 -0.495 0.000 2.263 202 K HA 0.373 4.694 4.320 0.002 0.000 0.272 202 K C 0.155 176.522 176.600 -0.389 0.000 1.033 202 K CA -0.146 55.649 56.287 -0.821 0.000 0.884 202 K CB 1.628 33.352 32.500 -1.293 0.000 1.107 202 K HN 0.753 nan 8.250 nan 0.000 0.460 203 S N 3.527 119.097 115.700 -0.216 0.000 2.110 203 S HA -0.136 4.335 4.470 0.002 0.000 0.152 203 S C -0.076 174.431 174.600 -0.155 0.000 1.404 203 S CA 0.893 59.020 58.200 -0.121 0.000 2.390 203 S CB -0.240 62.974 63.200 0.024 0.000 0.276 203 S HN 1.022 nan 8.310 nan 0.000 0.349 204 N N 2.972 121.670 118.700 -0.004 0.000 3.054 204 N HA -0.221 4.520 4.740 0.002 0.000 0.305 204 N C -0.500 175.019 175.510 0.016 0.000 1.084 204 N CA 0.895 53.959 53.050 0.024 0.000 0.842 204 N CB -2.018 36.508 38.487 0.065 0.000 0.953 204 N HN 0.665 nan 8.380 nan 0.000 0.625 205 N N 0.661 119.342 118.700 -0.031 0.000 2.765 205 N HA -0.207 4.534 4.740 0.002 0.000 0.315 205 N C -0.463 174.986 175.510 -0.102 0.000 1.194 205 N CA 0.821 53.813 53.050 -0.095 0.000 1.147 205 N CB -0.496 37.944 38.487 -0.078 0.000 1.389 205 N HN 0.600 nan 8.380 nan 0.000 0.551 206 R N -0.312 120.137 120.500 -0.085 0.000 2.732 206 R HA 0.392 4.733 4.340 0.002 0.000 0.278 206 R C -0.624 175.533 176.300 -0.238 0.000 0.976 206 R CA -0.780 55.266 56.100 -0.091 0.000 0.963 206 R CB 0.911 31.128 30.300 -0.137 0.000 1.150 206 R HN 0.234 nan 8.270 nan 0.000 0.478 207 W N 1.533 122.726 121.300 -0.179 0.000 2.361 207 W HA 0.312 4.973 4.660 0.001 0.000 0.309 207 W C -0.571 175.627 176.519 -0.535 0.000 1.122 207 W CA -0.108 57.097 57.345 -0.234 0.000 1.208 207 W CB 0.527 29.874 29.460 -0.189 0.000 1.246 207 W HN 0.388 nan 8.180 nan 0.000 0.490 208 Y N 1.307 121.583 120.300 -0.041 0.000 2.377 208 Y HA 0.216 4.767 4.550 0.001 0.000 0.339 208 Y C 0.349 176.212 175.900 -0.061 0.000 1.011 208 Y CA -1.296 56.758 58.100 -0.076 0.000 1.093 208 Y CB 1.716 40.145 38.460 -0.052 0.000 1.201 208 Y HN 0.319 nan 8.280 nan 0.000 0.455 209 Q N 3.248 123.075 119.800 0.044 0.000 2.472 209 Q HA 0.148 4.489 4.340 0.002 0.000 0.227 209 Q C 0.362 176.494 176.000 0.219 0.000 1.156 209 Q CA -0.302 55.548 55.803 0.078 0.000 0.924 209 Q CB 0.498 29.235 28.738 -0.001 0.000 1.354 209 Q HN 0.836 nan 8.270 nan 0.000 0.525 210 M N 1.515 121.289 119.600 0.290 0.000 2.296 210 M HA 0.131 4.612 4.480 0.002 0.000 0.265 210 M C 0.661 177.202 176.300 0.402 0.000 1.064 210 M CA 1.001 56.468 55.300 0.279 0.000 1.109 210 M CB 0.286 33.009 32.600 0.205 0.000 1.396 210 M HN 0.564 nan 8.290 nan 0.000 0.430 211 G N -1.463 107.634 108.800 0.495 0.000 2.708 211 G HA2 0.671 4.631 3.960 0.002 0.000 0.289 211 G HA3 0.671 4.631 3.960 0.002 0.000 0.289 211 G C -1.540 173.573 174.900 0.355 0.000 1.416 211 G CA -0.702 44.651 45.100 0.422 0.000 0.829 211 G HN 0.083 nan 8.290 nan 0.000 0.480 212 I N 0.345 121.080 120.570 0.276 0.000 2.509 212 I HA 0.283 4.454 4.170 0.002 0.000 0.293 212 I C -0.116 176.134 176.117 0.221 0.000 1.020 212 I CA -1.095 60.355 61.300 0.250 0.000 1.088 212 I CB 2.466 40.576 38.000 0.184 0.000 1.267 212 I HN 0.121 nan 8.210 nan 0.000 0.430 213 V N 5.296 125.343 119.914 0.221 0.000 2.425 213 V HA -0.010 4.111 4.120 0.002 0.000 0.276 213 V C 0.818 176.894 176.094 -0.029 0.000 1.017 213 V CA 0.657 62.949 62.300 -0.015 0.000 1.062 213 V CB 0.610 32.489 31.823 0.094 0.000 0.997 213 V HN 0.941 nan 8.190 nan 0.000 0.476 214 S N 5.547 121.117 115.700 -0.217 0.000 2.612 214 S HA 0.328 4.799 4.470 0.002 0.000 0.193 214 S C 0.217 174.789 174.600 -0.046 0.000 0.898 214 S CA 0.092 58.270 58.200 -0.036 0.000 0.872 214 S CB 0.376 63.584 63.200 0.013 0.000 0.843 214 S HN 0.863 nan 8.310 nan 0.000 0.611 215 W N -0.261 120.911 121.300 -0.212 0.000 3.018 215 W HA 0.677 5.338 4.660 0.001 0.000 0.382 215 W C -0.422 176.079 176.519 -0.031 0.000 1.161 215 W CA -0.495 56.757 57.345 -0.155 0.000 1.144 215 W CB 0.370 29.725 29.460 -0.175 0.000 1.499 215 W HN 0.594 nan 8.180 nan 0.000 0.596 216 G N 0.102 109.100 108.800 0.330 0.000 2.466 216 G HA2 0.398 4.359 3.960 0.002 0.000 0.291 216 G HA3 0.398 4.359 3.960 0.002 0.000 0.291 216 G C -1.984 173.138 174.900 0.369 0.000 1.460 216 G CA -0.888 44.334 45.100 0.204 0.000 0.791 216 G HN 0.489 nan 8.290 nan 0.000 0.505 220 c N 0.250 118.871 118.600 0.034 0.000 3.090 220 c HA 0.837 5.408 4.570 0.002 0.000 0.227 220 c C -0.194 173.906 174.090 0.017 0.000 1.753 220 c CA -0.423 55.923 56.329 0.029 0.000 1.152 220 c CB -0.446 42.087 42.510 0.039 0.000 2.036 220 c HN 0.914 nan 8.230 nan 0.000 0.610 221 R N 0.949 121.424 120.500 -0.042 0.000 3.964 221 R HA 0.225 4.566 4.340 0.002 0.000 0.244 221 R C -2.129 174.116 176.300 -0.093 0.000 1.004 221 R CA -0.010 56.062 56.100 -0.048 0.000 1.148 221 R CB 0.272 30.552 30.300 -0.033 0.000 1.234 221 R HN 0.227 nan 8.270 nan 0.000 0.567 222 D N 2.719 123.079 120.400 -0.066 0.000 2.417 222 D HA 0.327 4.968 4.640 0.002 0.000 0.250 222 D C 1.143 177.381 176.300 -0.103 0.000 1.166 222 D CA 1.959 55.914 54.000 -0.076 0.000 0.881 222 D CB 1.249 42.029 40.800 -0.033 0.000 1.164 222 D HN 0.833 nan 8.370 nan 0.000 0.467 223 G N 1.794 110.488 108.800 -0.176 0.000 2.217 223 G HA2 -0.276 3.685 3.960 0.002 0.000 0.246 223 G HA3 -0.276 3.685 3.960 0.002 0.000 0.246 223 G C 0.557 175.245 174.900 -0.353 0.000 0.990 223 G CA 0.156 45.159 45.100 -0.162 0.000 0.627 223 G HN 0.452 nan 8.290 nan 0.000 0.522 224 K N -0.094 120.030 120.400 -0.461 0.000 2.118 224 K HA 0.802 5.123 4.320 0.002 0.000 0.254 224 K C -0.718 175.396 176.600 -0.811 0.000 0.961 224 K CA -0.605 55.425 56.287 -0.427 0.000 0.876 224 K CB 0.766 33.179 32.500 -0.145 0.000 1.077 224 K HN 0.235 nan 8.250 nan 0.000 0.440 225 Y N -1.104 119.156 120.300 -0.066 0.000 2.553 225 Y HA 0.531 5.081 4.550 0.002 0.000 0.347 225 Y C 0.632 176.283 175.900 -0.414 0.000 1.019 225 Y CA -1.311 56.649 58.100 -0.234 0.000 1.032 225 Y CB 2.019 40.267 38.460 -0.353 0.000 1.284 225 Y HN 0.640 nan 8.280 nan 0.000 0.466 226 G N 0.704 109.354 108.800 -0.250 0.000 2.448 226 G HA2 0.513 4.474 3.960 0.002 0.000 0.285 226 G HA3 0.513 4.474 3.960 0.002 0.000 0.285 226 G C -1.640 172.751 174.900 -0.848 0.000 1.176 226 G CA -0.306 44.547 45.100 -0.412 0.000 0.852 226 G HN 0.356 nan 8.290 nan 0.000 0.530 227 F N 0.712 120.142 119.950 -0.867 0.000 2.427 227 F HA 0.418 4.946 4.527 0.001 0.000 0.348 227 F C -0.505 174.691 175.800 -1.007 0.000 1.125 227 F CA -0.556 56.882 58.000 -0.938 0.000 0.989 227 F CB 1.643 39.780 39.000 -1.438 0.000 1.165 227 F HN 0.306 nan 8.300 nan 0.000 0.442 228 Y N 0.483 120.338 120.300 -0.742 0.000 2.419 228 Y HA 0.426 4.977 4.550 0.001 0.000 0.328 228 Y C 0.669 176.185 175.900 -0.640 0.000 1.162 228 Y CA -1.264 56.370 58.100 -0.776 0.000 1.174 228 Y CB 1.049 38.781 38.460 -1.214 0.000 1.228 228 Y HN 0.357 nan 8.280 nan 0.000 0.473 229 T N 2.431 116.896 114.554 -0.149 0.000 2.761 229 T HA -0.012 4.339 4.350 0.002 0.000 0.296 229 T C -0.201 174.598 174.700 0.165 0.000 0.934 229 T CA -0.309 61.808 62.100 0.029 0.000 1.091 229 T CB -0.352 68.570 68.868 0.090 0.000 0.896 229 T HN 0.434 nan 8.240 nan 0.000 0.515 230 H N 4.979 124.166 119.070 0.194 0.000 3.412 230 H HA 0.074 4.631 4.556 0.002 0.000 0.240 230 H C 1.142 176.632 175.328 0.270 0.000 1.213 230 H CA -0.500 55.774 56.048 0.376 0.000 1.497 230 H CB -0.318 29.636 29.762 0.319 0.000 1.619 230 H HN 0.394 nan 8.280 nan 0.000 0.508 231 V N 6.138 126.351 119.914 0.498 0.000 2.233 231 V HA -0.318 3.803 4.120 0.002 0.000 0.247 231 V C 2.227 178.557 176.094 0.393 0.000 1.050 231 V CA 2.076 64.606 62.300 0.382 0.000 1.010 231 V CB -0.917 31.106 31.823 0.333 0.000 0.637 231 V HN 0.621 nan 8.190 nan 0.000 0.444 232 F N 1.443 121.598 119.950 0.340 0.000 2.043 232 F HA -0.231 4.297 4.527 0.001 0.000 0.297 232 F C 2.610 178.475 175.800 0.107 0.000 1.121 232 F CA 1.869 59.994 58.000 0.208 0.000 1.199 232 F CB -0.501 38.624 39.000 0.208 0.000 0.968 232 F HN -0.031 nan 8.300 nan 0.000 0.478 233 R N 0.398 120.867 120.500 -0.050 0.000 2.332 233 R HA -0.136 4.204 4.340 0.002 0.000 0.239 233 R C 1.409 177.620 176.300 -0.148 0.000 1.160 233 R CA 1.246 57.175 56.100 -0.285 0.000 1.020 233 R CB -0.725 29.326 30.300 -0.415 0.000 0.859 233 R HN 0.432 nan 8.270 nan 0.000 0.478 234 L N -0.867 120.344 121.223 -0.021 0.000 3.069 234 L HA 0.175 4.516 4.340 0.002 0.000 0.271 234 L C 1.824 178.786 176.870 0.153 0.000 1.201 234 L CA -0.187 54.706 54.840 0.089 0.000 1.015 234 L CB 0.173 42.304 42.059 0.119 0.000 1.371 234 L HN -0.061 nan 8.230 nan 0.000 0.574 235 K N 1.163 121.565 120.400 0.004 0.000 2.097 235 K HA -0.208 4.113 4.320 0.002 0.000 0.206 235 K C 1.910 178.519 176.600 0.014 0.000 1.049 235 K CA 1.381 57.682 56.287 0.024 0.000 0.933 235 K CB 0.295 32.766 32.500 -0.048 0.000 0.717 235 K HN -0.024 nan 8.250 nan 0.000 0.442 236 K N 0.328 120.708 120.400 -0.034 0.000 2.020 236 K HA -0.212 4.109 4.320 0.002 0.000 0.212 236 K C 1.474 178.092 176.600 0.030 0.000 1.050 236 K CA 1.943 58.218 56.287 -0.020 0.000 0.929 236 K CB -0.744 31.743 32.500 -0.022 0.000 0.714 236 K HN 0.360 nan 8.250 nan 0.000 0.443 237 W N 1.251 122.524 121.300 -0.044 0.000 2.301 237 W HA -0.255 4.406 4.660 0.002 0.000 0.325 237 W C 1.636 178.113 176.519 -0.070 0.000 1.250 237 W CA 2.241 59.560 57.345 -0.043 0.000 1.261 237 W CB -0.579 28.909 29.460 0.047 0.000 1.157 237 W HN 0.065 nan 8.180 nan 0.000 0.473 238 I N 0.518 121.127 120.570 0.065 0.000 2.087 238 I HA -0.481 3.690 4.170 0.002 0.000 0.240 238 I C 2.642 178.532 176.117 -0.378 0.000 1.054 238 I CA 2.273 63.444 61.300 -0.215 0.000 1.311 238 I CB -1.193 36.822 38.000 0.025 0.000 1.024 238 I HN 0.197 nan 8.210 nan 0.000 0.402 239 Q N 0.603 120.268 119.800 -0.224 0.000 2.077 239 Q HA -0.280 4.061 4.340 0.002 0.000 0.206 239 Q C 2.314 178.139 176.000 -0.290 0.000 0.989 239 Q CA 1.687 57.354 55.803 -0.226 0.000 0.853 239 Q CB -0.407 28.253 28.738 -0.130 0.000 0.907 239 Q HN 0.451 nan 8.270 nan 0.000 0.418 240 K N 1.279 121.499 120.400 -0.301 0.000 2.009 240 K HA -0.174 4.147 4.320 0.002 0.000 0.210 240 K C 2.127 178.470 176.600 -0.428 0.000 1.049 240 K CA 1.875 57.970 56.287 -0.320 0.000 0.929 240 K CB -0.356 31.975 32.500 -0.281 0.000 0.714 240 K HN 0.272 nan 8.250 nan 0.000 0.440 241 V N -0.348 119.189 119.914 -0.627 0.000 2.515 241 V HA -0.125 3.996 4.120 0.002 0.000 0.250 241 V C 2.197 178.028 176.094 -0.439 0.000 1.058 241 V CA 1.346 63.287 62.300 -0.600 0.000 1.064 241 V CB -0.321 30.940 31.823 -0.936 0.000 0.675 241 V HN 0.289 nan 8.190 nan 0.000 0.461 242 I N 0.449 120.661 120.570 -0.597 0.000 2.500 242 I HA -0.079 4.092 4.170 0.002 0.000 0.252 242 I C 2.204 178.204 176.117 -0.194 0.000 1.142 242 I CA 1.568 62.523 61.300 -0.575 0.000 1.451 242 I CB -0.401 37.120 38.000 -0.799 0.000 1.093 242 I HN 0.299 nan 8.210 nan 0.000 0.430 243 D N 0.288 120.551 120.400 -0.228 0.000 2.194 243 D HA -0.158 4.483 4.640 0.002 0.000 0.204 243 D C 1.977 178.161 176.300 -0.193 0.000 0.964 243 D CA 0.852 54.760 54.000 -0.155 0.000 0.846 243 D CB -0.124 40.582 40.800 -0.157 0.000 0.962 243 D HN 0.139 nan 8.370 nan 0.000 0.490 244 Q N -0.961 118.628 119.800 -0.351 0.000 2.541 244 Q HA 0.059 4.399 4.340 0.002 0.000 0.215 244 Q C -0.679 174.748 176.000 -0.954 0.000 0.977 244 Q CA 0.469 55.893 55.803 -0.631 0.000 0.934 244 Q CB -0.058 28.188 28.738 -0.820 0.000 0.988 244 Q HN 0.116 nan 8.270 nan 0.000 0.521 245 F N 0.000 119.957 119.950 0.011 0.000 2.286 245 F HA 0.000 4.528 4.527 0.002 0.000 0.279 245 F CA 0.000 58.053 58.000 0.089 0.000 1.383 245 F CB 0.000 39.105 39.000 0.174 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574