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 1fdp_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDSQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIXX XXXXXXPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVTS DATA SEQUENCE GSRVcGNKKP GIYTRVASYA AWIDSVLA 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 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 nan 61.300 nan 0.000 1.566 16 I CB 0.000 38.001 38.000 0.001 0.000 1.214 17 L N 0.645 121.868 121.223 0.001 0.000 3.000 17 L HA 0.357 4.705 4.340 0.013 0.000 0.682 17 L C -0.076 176.793 176.870 -0.002 0.000 1.047 17 L CA 0.838 55.678 54.840 -0.000 0.000 1.334 17 L CB -0.466 41.593 42.059 0.001 0.000 1.859 17 L HN 2.863 nan 8.230 nan 0.000 0.890 18 G N 3.016 111.814 108.800 -0.003 0.000 2.152 18 G HA2 0.580 4.548 3.960 0.013 0.000 0.290 18 G HA3 0.580 4.548 3.960 0.013 0.000 0.290 18 G C -0.289 174.608 174.900 -0.005 0.000 1.307 18 G CA 0.079 45.177 45.100 -0.004 0.000 1.289 18 G HN 0.901 nan 8.290 nan 0.000 0.612 19 G N 1.550 110.345 108.800 -0.009 0.000 3.418 19 G HA2 0.402 4.370 3.960 0.013 0.000 0.325 19 G HA3 0.402 4.370 3.960 0.013 0.000 0.325 19 G C 0.754 175.648 174.900 -0.010 0.000 1.556 19 G CA -0.563 44.531 45.100 -0.010 0.000 1.047 19 G HN 0.669 nan 8.290 nan 0.000 0.500 20 R N 0.316 120.812 120.500 -0.007 0.000 2.265 20 R HA -0.229 4.119 4.340 0.013 0.000 0.268 20 R C 1.904 178.200 176.300 -0.006 0.000 1.178 20 R CA 2.305 58.402 56.100 -0.005 0.000 1.005 20 R CB 0.192 30.490 30.300 -0.003 0.000 0.891 20 R HN 0.672 nan 8.270 nan 0.000 0.472 21 E N -0.444 119.750 120.200 -0.008 0.000 2.067 21 E HA 0.090 4.447 4.350 0.013 0.000 0.194 21 E C -0.249 176.341 176.600 -0.017 0.000 0.950 21 E CA 0.332 56.726 56.400 -0.009 0.000 0.872 21 E CB 0.076 29.772 29.700 -0.007 0.000 0.877 21 E HN 0.243 nan 8.360 nan 0.000 0.470 22 A N 2.046 124.851 122.820 -0.025 0.000 2.561 22 A HA 0.002 4.329 4.320 0.013 0.000 0.251 22 A C -0.395 177.151 177.584 -0.064 0.000 1.062 22 A CA 0.539 52.547 52.037 -0.048 0.000 0.761 22 A CB -0.085 18.886 19.000 -0.049 0.000 0.986 22 A HN 0.267 nan 8.150 nan 0.000 0.510 23 E N 0.993 121.136 120.200 -0.095 0.000 2.248 23 E HA 0.570 4.928 4.350 0.013 0.000 0.272 23 E C 0.285 176.773 176.600 -0.187 0.000 1.008 23 E CA -0.096 56.248 56.400 -0.092 0.000 0.856 23 E CB 1.533 31.216 29.700 -0.029 0.000 1.120 23 E HN 0.847 nan 8.360 nan 0.000 0.397 24 A N 2.294 125.058 122.820 -0.093 0.000 2.340 24 A HA 0.326 4.654 4.320 0.013 0.000 0.268 24 A C -0.853 176.745 177.584 0.023 0.000 1.100 24 A CA -0.100 51.893 52.037 -0.074 0.000 0.803 24 A CB 0.210 19.200 19.000 -0.017 0.000 1.043 24 A HN 0.712 nan 8.150 nan 0.000 0.488 25 H N 0.903 119.961 119.070 -0.020 0.000 2.529 25 H HA 0.426 4.989 4.556 0.012 0.000 0.348 25 H C 1.064 176.372 175.328 -0.033 0.000 1.079 25 H CA -0.381 55.648 56.048 -0.031 0.000 1.198 25 H CB 2.050 31.830 29.762 0.029 0.000 1.521 25 H HN 0.807 nan 8.280 nan 0.000 0.514 26 A N 3.319 126.176 122.820 0.062 0.000 2.024 26 A HA -0.131 4.197 4.320 0.013 0.000 0.220 26 A C 1.230 178.792 177.584 -0.036 0.000 1.164 26 A CA 1.328 53.364 52.037 -0.003 0.000 0.643 26 A CB -0.062 18.903 19.000 -0.059 0.000 0.806 26 A HN 0.687 nan 8.150 nan 0.000 0.451 27 R N -0.669 119.766 120.500 -0.108 0.000 2.748 27 R HA 0.205 4.553 4.340 0.013 0.000 0.283 27 R C -2.207 173.835 176.300 -0.429 0.000 1.507 27 R CA -1.359 54.502 56.100 -0.397 0.000 1.666 27 R CB 1.052 31.004 30.300 -0.580 0.000 1.237 27 R HN 0.259 nan 8.270 nan 0.000 0.633 28 P HA -0.178 nan 4.420 nan 0.000 0.231 28 P C 0.271 177.596 177.300 0.043 0.000 1.158 28 P CA 1.059 64.172 63.100 0.023 0.000 0.763 28 P CB 0.097 31.851 31.700 0.090 0.000 0.805 29 Y N -3.675 116.684 120.300 0.099 0.000 2.500 29 Y HA 0.361 4.917 4.550 0.011 0.000 0.270 29 Y C 1.093 177.064 175.900 0.118 0.000 1.134 29 Y CA -0.835 57.323 58.100 0.097 0.000 1.293 29 Y CB -0.892 37.616 38.460 0.079 0.000 1.063 29 Y HN -0.279 nan 8.280 nan 0.000 0.534 30 M N 2.314 121.763 119.600 -0.251 0.000 2.219 30 M HA 0.417 4.905 4.480 0.013 0.000 0.353 30 M C -0.114 176.340 176.300 0.256 0.000 1.304 30 M CA -0.489 54.805 55.300 -0.011 0.000 1.115 30 M CB 0.365 32.824 32.600 -0.235 0.000 1.664 30 M HN 0.416 nan 8.290 nan 0.000 0.459 31 A N 2.901 125.924 122.820 0.338 0.000 2.365 31 A HA 0.644 4.972 4.320 0.013 0.000 0.318 31 A C -0.417 177.413 177.584 0.409 0.000 1.091 31 A CA -0.630 51.595 52.037 0.313 0.000 0.763 31 A CB 1.403 20.523 19.000 0.201 0.000 1.248 31 A HN 0.685 nan 8.150 nan 0.000 0.442 32 S N 1.652 117.486 115.700 0.222 0.000 2.438 32 S HA 0.492 4.970 4.470 0.013 0.000 0.316 32 S C -0.573 174.078 174.600 0.085 0.000 1.084 32 S CA -0.432 57.871 58.200 0.170 0.000 1.107 32 S CB 0.235 63.310 63.200 -0.208 0.000 0.981 32 S HN 0.742 nan 8.310 nan 0.000 0.466 33 V N 7.069 127.009 119.914 0.043 0.000 2.427 33 V HA 0.322 4.450 4.120 0.013 0.000 0.268 33 V C 0.235 176.273 176.094 -0.094 0.000 1.046 33 V CA -0.210 62.076 62.300 -0.023 0.000 0.970 33 V CB 0.806 32.609 31.823 -0.034 0.000 1.001 33 V HN 0.823 nan 8.190 nan 0.000 0.476 34 Q N 4.157 123.925 119.800 -0.054 0.000 2.348 34 Q HA 0.714 5.062 4.340 0.013 0.000 0.271 34 Q C -1.205 174.768 176.000 -0.046 0.000 1.067 34 Q CA -1.039 54.728 55.803 -0.061 0.000 0.839 34 Q CB 3.082 31.796 28.738 -0.040 0.000 1.354 34 Q HN 0.541 nan 8.270 nan 0.000 0.447 35 L N 2.683 123.878 121.223 -0.045 0.000 2.376 35 L HA 0.431 4.779 4.340 0.013 0.000 0.275 35 L C -0.929 175.927 176.870 -0.024 0.000 0.987 35 L CA 0.062 54.883 54.840 -0.031 0.000 0.828 35 L CB 1.047 43.088 42.059 -0.031 0.000 1.249 35 L HN 0.630 nan 8.230 nan 0.000 0.409 39 A N 0.266 123.073 122.820 -0.021 0.000 2.340 39 A HA 0.694 5.022 4.320 0.013 0.000 0.331 39 A C -0.444 177.142 177.584 0.004 0.000 1.140 39 A CA -0.653 51.380 52.037 -0.007 0.000 0.801 39 A CB 0.787 19.788 19.000 0.001 0.000 1.234 39 A HN 0.506 nan 8.150 nan 0.000 0.469 40 H N 1.095 120.118 119.070 -0.079 0.000 3.070 40 H HA 0.184 4.752 4.556 0.019 0.000 0.313 40 H C 0.556 175.878 175.328 -0.010 0.000 0.997 40 H CA 0.687 56.692 56.048 -0.072 0.000 1.438 40 H CB 0.620 30.328 29.762 -0.090 0.000 1.455 40 H HN 0.577 nan 8.280 nan 0.000 0.575 41 L N 4.135 125.070 121.223 -0.480 0.000 2.435 41 L HA 0.352 4.700 4.340 0.013 0.000 0.195 41 L C -0.247 176.372 176.870 -0.417 0.000 1.072 41 L CA 0.850 55.505 54.840 -0.308 0.000 0.833 41 L CB 0.392 42.350 42.059 -0.168 0.000 1.081 41 L HN 0.639 nan 8.230 nan 0.000 0.485 42 c N -0.326 117.942 118.600 -0.553 0.000 3.082 42 c HA 0.730 5.308 4.570 0.013 0.000 0.324 42 c C 0.481 174.559 174.090 -0.021 0.000 1.210 42 c CA -0.904 55.280 56.329 -0.242 0.000 1.366 42 c CB 0.929 43.383 42.510 -0.092 0.000 1.756 42 c HN 0.626 nan 8.230 nan 0.000 0.485 43 G N 0.751 109.722 108.800 0.284 0.000 2.572 43 G HA2 0.623 4.591 3.960 0.013 0.000 0.261 43 G HA3 0.623 4.591 3.960 0.013 0.000 0.261 43 G C -0.006 175.044 174.900 0.251 0.000 1.197 43 G CA 0.506 45.869 45.100 0.439 0.000 0.870 43 G HN 1.341 nan 8.290 nan 0.000 0.548 44 G N -2.138 106.823 108.800 0.268 0.000 2.608 44 G HA2 0.559 4.527 3.960 0.013 0.000 0.291 44 G HA3 0.559 4.527 3.960 0.013 0.000 0.291 44 G C -1.860 173.175 174.900 0.225 0.000 1.425 44 G CA -0.428 44.788 45.100 0.193 0.000 0.787 44 G HN 0.941 nan 8.290 nan 0.000 0.484 45 V N 0.491 120.523 119.914 0.197 0.000 2.588 45 V HA 0.479 4.607 4.120 0.013 0.000 0.304 45 V C -0.411 175.798 176.094 0.191 0.000 1.042 45 V CA -0.781 61.667 62.300 0.246 0.000 0.877 45 V CB 1.685 33.633 31.823 0.208 0.000 0.996 45 V HN 0.765 nan 8.190 nan 0.000 0.425 46 L N 6.205 127.560 121.223 0.220 0.000 2.385 46 L HA 0.292 4.640 4.340 0.013 0.000 0.281 46 L C 0.869 177.838 176.870 0.165 0.000 1.106 46 L CA 0.595 55.534 54.840 0.164 0.000 0.856 46 L CB 1.176 43.327 42.059 0.154 0.000 1.186 46 L HN 0.645 nan 8.230 nan 0.000 0.453 47 V N 2.262 122.264 119.914 0.147 0.000 3.643 47 V HA 0.764 4.892 4.120 0.013 0.000 0.280 47 V C 0.578 176.789 176.094 0.195 0.000 1.351 47 V CA 0.533 62.931 62.300 0.163 0.000 1.073 47 V CB -0.648 31.201 31.823 0.044 0.000 0.863 47 V HN 0.848 nan 8.190 nan 0.000 0.436 48 A N -0.528 122.403 122.820 0.185 0.000 2.610 48 A HA 0.624 4.951 4.320 0.013 0.000 0.291 48 A C 0.429 178.097 177.584 0.141 0.000 1.086 48 A CA 0.107 52.258 52.037 0.189 0.000 0.677 48 A CB 1.078 20.236 19.000 0.263 0.000 1.278 48 A HN 0.044 nan 8.150 nan 0.000 0.414 49 E N -0.370 119.892 120.200 0.103 0.000 2.097 49 E HA -0.250 4.107 4.350 0.013 0.000 0.196 49 E C 1.430 177.996 176.600 -0.056 0.000 1.000 49 E CA 2.124 58.539 56.400 0.025 0.000 0.804 49 E CB 0.122 29.838 29.700 0.027 0.000 0.740 49 E HN 0.589 nan 8.360 nan 0.000 0.454 50 Q N -1.478 118.301 119.800 -0.036 0.000 2.219 50 Q HA 0.077 4.425 4.340 0.013 0.000 0.209 50 Q C -1.186 174.526 176.000 -0.479 0.000 0.854 50 Q CA -0.298 55.344 55.803 -0.268 0.000 0.960 50 Q CB 0.582 29.130 28.738 -0.318 0.000 1.116 50 Q HN 0.112 nan 8.270 nan 0.000 0.500 51 W N -0.339 120.918 121.300 -0.073 0.000 2.785 51 W HA 0.560 5.223 4.660 0.005 0.000 0.333 51 W C -1.003 175.484 176.519 -0.053 0.000 1.062 51 W CA -0.685 56.618 57.345 -0.070 0.000 1.233 51 W CB 1.541 30.949 29.460 -0.086 0.000 1.413 51 W HN -0.360 nan 8.180 nan 0.000 0.489 52 V N 4.445 124.473 119.914 0.190 0.000 2.588 52 V HA 0.420 4.548 4.120 0.013 0.000 0.304 52 V C -0.966 175.207 176.094 0.132 0.000 1.042 52 V CA -1.036 61.342 62.300 0.129 0.000 0.877 52 V CB 1.657 33.527 31.823 0.079 0.000 0.996 52 V HN 0.375 nan 8.190 nan 0.000 0.425 53 L N 4.759 126.038 121.223 0.093 0.000 2.295 53 L HA 0.836 5.184 4.340 0.013 0.000 0.285 53 L C 0.038 176.950 176.870 0.070 0.000 1.035 53 L CA 1.144 56.020 54.840 0.060 0.000 0.806 53 L CB 1.603 43.652 42.059 -0.017 0.000 1.214 53 L HN 0.757 nan 8.230 nan 0.000 0.426 54 S N 2.992 118.726 115.700 0.055 0.000 2.998 54 S HA 0.927 5.404 4.470 0.013 0.000 0.321 54 S C -1.157 173.424 174.600 -0.032 0.000 1.171 54 S CA -0.124 58.090 58.200 0.024 0.000 0.882 54 S CB 0.979 64.188 63.200 0.014 0.000 1.301 54 S HN 0.991 nan 8.310 nan 0.000 0.629 55 A N 0.355 123.093 122.820 -0.137 0.000 2.312 55 A HA 0.789 5.117 4.320 0.013 0.000 0.328 55 A C 0.980 178.391 177.584 -0.287 0.000 1.158 55 A CA 0.107 51.986 52.037 -0.263 0.000 0.821 55 A CB 0.728 19.406 19.000 -0.536 0.000 1.170 55 A HN 1.255 nan 8.150 nan 0.000 0.490 56 A N 0.848 123.556 122.820 -0.185 0.000 1.969 56 A HA -0.114 4.214 4.320 0.013 0.000 0.218 56 A C 1.713 179.239 177.584 -0.096 0.000 1.169 56 A CA 1.664 53.642 52.037 -0.099 0.000 0.635 56 A CB -1.031 17.942 19.000 -0.044 0.000 0.810 56 A HN 1.064 nan 8.150 nan 0.000 0.445 57 H N -1.800 117.256 119.070 -0.024 0.000 2.543 57 H HA -0.086 4.479 4.556 0.016 0.000 0.286 57 H C 1.878 177.196 175.328 -0.017 0.000 1.037 57 H CA 1.213 57.247 56.048 -0.024 0.000 1.250 57 H CB -0.778 28.963 29.762 -0.035 0.000 1.373 57 H HN 0.435 nan 8.280 nan 0.000 0.580 58 c N 1.346 119.786 118.600 -0.266 0.000 2.446 58 c HA -0.020 4.558 4.570 0.013 0.000 0.277 58 c C 2.401 176.467 174.090 -0.039 0.000 1.275 58 c CA 0.279 56.536 56.329 -0.120 0.000 1.727 58 c CB -0.787 41.619 42.510 -0.174 0.000 2.010 58 c HN 0.515 nan 8.230 nan 0.000 0.486 59 L N 1.637 122.837 121.223 -0.039 0.000 2.862 59 L HA 0.074 4.422 4.340 0.013 0.000 0.240 59 L C 1.318 178.192 176.870 0.007 0.000 1.283 59 L CA 0.312 55.145 54.840 -0.012 0.000 1.117 59 L CB -0.704 41.351 42.059 -0.006 0.000 1.444 59 L HN 0.302 nan 8.230 nan 0.000 0.456 60 E N 0.337 120.550 120.200 0.021 0.000 2.461 60 E HA -0.144 4.214 4.350 0.013 0.000 0.196 60 E C 0.577 177.188 176.600 0.019 0.000 1.129 60 E CA 0.458 56.877 56.400 0.032 0.000 0.902 60 E CB -0.081 29.651 29.700 0.054 0.000 0.963 60 E HN 0.297 nan 8.360 nan 0.000 0.503 61 D N -1.887 118.511 120.400 -0.003 0.000 2.539 61 D HA 0.179 4.827 4.640 0.013 0.000 0.232 61 D C 0.530 176.828 176.300 -0.005 0.000 1.256 61 D CA 0.283 54.282 54.000 -0.002 0.000 0.810 61 D CB 0.381 41.180 40.800 -0.002 0.000 1.090 61 D HN 0.182 nan 8.370 nan 0.000 0.519 62 G N 0.182 108.978 108.800 -0.006 0.000 2.516 62 G HA2 0.260 4.228 3.960 0.013 0.000 0.276 62 G HA3 0.260 4.228 3.960 0.013 0.000 0.276 62 G C -0.153 174.741 174.900 -0.010 0.000 1.390 62 G CA -0.416 44.679 45.100 -0.009 0.000 1.050 62 G HN 0.051 nan 8.290 nan 0.000 0.519 63 K N -0.733 119.659 120.400 -0.012 0.000 2.258 63 K HA 0.444 4.772 4.320 0.013 0.000 0.284 63 K C -0.712 175.879 176.600 -0.015 0.000 1.051 63 K CA -0.219 56.060 56.287 -0.013 0.000 0.923 63 K CB 1.019 33.510 32.500 -0.015 0.000 1.046 63 K HN 0.091 nan 8.250 nan 0.000 0.474 64 V N 5.735 125.641 119.914 -0.013 0.000 2.417 64 V HA 0.415 4.543 4.120 0.013 0.000 0.291 64 V C -0.428 175.660 176.094 -0.009 0.000 1.024 64 V CA -0.547 61.745 62.300 -0.014 0.000 0.861 64 V CB 1.369 33.184 31.823 -0.013 0.000 0.985 64 V HN 0.830 nan 8.190 nan 0.000 0.436 65 Q N 2.777 122.572 119.800 -0.007 0.000 2.544 65 Q HA 0.743 5.091 4.340 0.013 0.000 0.291 65 Q C -1.689 174.324 176.000 0.021 0.000 1.068 65 Q CA -0.857 54.951 55.803 0.010 0.000 0.785 65 Q CB 3.125 31.866 28.738 0.004 0.000 1.481 65 Q HN 0.470 nan 8.270 nan 0.000 0.430 66 V N 1.824 121.774 119.914 0.061 0.000 2.444 66 V HA 0.367 4.495 4.120 0.013 0.000 0.294 66 V C -1.236 174.936 176.094 0.131 0.000 1.022 66 V CA -0.689 61.658 62.300 0.080 0.000 0.850 66 V CB 1.592 33.456 31.823 0.069 0.000 0.992 66 V HN 0.533 nan 8.190 nan 0.000 0.426 67 L N 7.192 128.465 121.223 0.084 0.000 2.264 67 L HA 0.641 4.989 4.340 0.013 0.000 0.289 67 L C -0.686 176.257 176.870 0.122 0.000 1.044 67 L CA 0.490 55.377 54.840 0.077 0.000 0.807 67 L CB 0.706 42.747 42.059 -0.029 0.000 1.192 67 L HN 0.523 nan 8.230 nan 0.000 0.425 68 L N 4.347 125.689 121.223 0.198 0.000 2.304 68 L HA 0.665 5.013 4.340 0.013 0.000 0.268 68 L C 1.190 178.171 176.870 0.185 0.000 1.010 68 L CA -0.563 54.396 54.840 0.199 0.000 0.813 68 L CB 1.584 43.770 42.059 0.212 0.000 1.315 68 L HN 0.780 nan 8.230 nan 0.000 0.445 69 G N 0.720 109.636 108.800 0.194 0.000 2.153 69 G HA2 -0.211 3.757 3.960 0.013 0.000 0.252 69 G HA3 -0.211 3.757 3.960 0.013 0.000 0.252 69 G C 0.108 175.190 174.900 0.303 0.000 0.994 69 G CA 0.241 45.464 45.100 0.205 0.000 0.698 69 G HN 0.902 nan 8.290 nan 0.000 0.521 70 A N -1.012 121.976 122.820 0.281 0.000 2.301 70 A HA 0.804 5.132 4.320 0.013 0.000 0.312 70 A C 0.470 178.225 177.584 0.285 0.000 1.182 70 A CA 0.683 52.872 52.037 0.253 0.000 0.826 70 A CB 1.022 20.055 19.000 0.055 0.000 1.134 70 A HN 0.847 nan 8.150 nan 0.000 0.501 71 H N 1.489 120.546 119.070 -0.021 0.000 2.393 71 H HA 0.310 4.874 4.556 0.014 0.000 0.301 71 H C 0.704 176.121 175.328 0.148 0.000 1.019 71 H CA 1.359 57.294 56.048 -0.187 0.000 1.311 71 H CB 0.378 29.716 29.762 -0.708 0.000 1.475 71 H HN 0.582 nan 8.280 nan 0.000 0.572 72 S N -0.003 115.750 115.700 0.088 0.000 2.454 72 S HA 0.303 4.781 4.470 0.013 0.000 0.306 72 S C 0.655 175.247 174.600 -0.012 0.000 1.100 72 S CA -0.754 57.486 58.200 0.066 0.000 1.087 72 S CB 0.739 63.997 63.200 0.096 0.000 1.019 72 S HN 0.428 nan 8.310 nan 0.000 0.480 73 L N 3.792 124.942 121.223 -0.123 0.000 2.558 73 L HA 0.129 4.477 4.340 0.013 0.000 0.225 73 L C 1.652 178.459 176.870 -0.105 0.000 1.128 73 L CA 0.375 55.083 54.840 -0.220 0.000 0.868 73 L CB -0.161 41.653 42.059 -0.408 0.000 1.006 73 L HN 0.775 nan 8.230 nan 0.000 0.454 74 S N -2.457 113.215 115.700 -0.046 0.000 2.578 74 S HA 0.248 4.726 4.470 0.013 0.000 0.231 74 S C 0.419 175.020 174.600 0.001 0.000 0.994 74 S CA -0.565 57.622 58.200 -0.021 0.000 0.956 74 S CB 0.344 63.539 63.200 -0.008 0.000 0.870 74 S HN 0.336 nan 8.310 nan 0.000 0.494 75 Q N 1.734 121.542 119.800 0.013 0.000 2.397 75 Q HA 0.496 4.844 4.340 0.013 0.000 0.275 75 Q C -3.050 172.970 176.000 0.034 0.000 1.090 75 Q CA -2.578 53.243 55.803 0.030 0.000 0.809 75 Q CB 2.356 31.127 28.738 0.054 0.000 1.362 75 Q HN 0.145 nan 8.270 nan 0.000 0.431 76 P HA 0.107 nan 4.420 nan 0.000 0.276 76 P C -1.235 176.097 177.300 0.055 0.000 1.235 76 P CA 0.018 63.137 63.100 0.032 0.000 0.772 76 P CB 0.795 32.507 31.700 0.021 0.000 0.871 77 E N 4.018 124.257 120.200 0.064 0.000 2.308 77 E HA 0.220 4.578 4.350 0.013 0.000 0.275 77 E C -1.796 174.840 176.600 0.059 0.000 0.890 77 E CA -1.826 54.631 56.400 0.096 0.000 0.754 77 E CB 2.056 31.868 29.700 0.188 0.000 1.207 77 E HN 0.300 nan 8.360 nan 0.000 0.426 78 P HA -0.141 nan 4.420 nan 0.000 0.226 78 P C 0.889 178.192 177.300 0.005 0.000 1.153 78 P CA 1.000 64.106 63.100 0.011 0.000 0.777 78 P CB 0.313 32.012 31.700 -0.001 0.000 0.794 79 S N -1.670 114.034 115.700 0.007 0.000 2.524 79 S HA 0.087 4.565 4.470 0.013 0.000 0.216 79 S C 0.967 175.598 174.600 0.053 0.000 0.987 79 S CA -0.237 57.966 58.200 0.006 0.000 0.909 79 S CB -0.470 62.691 63.200 -0.064 0.000 0.781 79 S HN 0.073 nan 8.310 nan 0.000 0.521 80 K N 1.861 122.300 120.400 0.066 0.000 2.451 80 K HA 0.240 4.567 4.320 0.013 0.000 0.280 80 K C -0.120 176.493 176.600 0.021 0.000 1.020 80 K CA 0.314 56.638 56.287 0.061 0.000 1.008 80 K CB 0.402 32.928 32.500 0.043 0.000 0.917 80 K HN 0.263 nan 8.250 nan 0.000 0.478 81 R N 3.025 123.541 120.500 0.027 0.000 2.548 81 R HA 0.232 4.580 4.340 0.013 0.000 0.280 81 R C -1.718 174.517 176.300 -0.110 0.000 1.061 81 R CA -0.791 55.263 56.100 -0.078 0.000 0.915 81 R CB 0.836 31.080 30.300 -0.093 0.000 1.210 81 R HN 0.319 nan 8.270 nan 0.000 0.442 82 L N 4.370 125.463 121.223 -0.217 0.000 2.312 82 L HA 0.484 4.832 4.340 0.013 0.000 0.281 82 L C -1.343 175.327 176.870 -0.333 0.000 1.070 82 L CA -0.109 54.640 54.840 -0.151 0.000 0.805 82 L CB 0.888 42.883 42.059 -0.107 0.000 1.174 82 L HN 0.587 nan 8.230 nan 0.000 0.434 83 Y N 1.911 122.195 120.300 -0.027 0.000 2.499 83 Y HA 0.437 4.992 4.550 0.008 0.000 0.347 83 Y C -0.020 175.854 175.900 -0.043 0.000 0.987 83 Y CA -0.967 57.111 58.100 -0.036 0.000 1.044 83 Y CB 1.717 40.153 38.460 -0.040 0.000 1.245 83 Y HN 0.524 nan 8.280 nan 0.000 0.461 84 D N 0.701 121.160 120.400 0.099 0.000 2.340 84 D HA 0.421 5.069 4.640 0.013 0.000 0.251 84 D C -0.906 175.405 176.300 0.018 0.000 1.080 84 D CA -0.261 53.759 54.000 0.034 0.000 0.971 84 D CB 2.072 42.875 40.800 0.005 0.000 1.137 84 D HN 0.143 nan 8.370 nan 0.000 0.475 85 V N 2.259 122.165 119.914 -0.013 0.000 2.394 85 V HA 0.141 4.269 4.120 0.013 0.000 0.282 85 V C 1.367 177.426 176.094 -0.060 0.000 1.031 85 V CA -0.367 61.904 62.300 -0.048 0.000 0.881 85 V CB 1.504 33.306 31.823 -0.036 0.000 0.982 85 V HN 0.439 nan 8.190 nan 0.000 0.451 86 L N 3.622 124.783 121.223 -0.103 0.000 2.209 86 L HA 0.276 4.624 4.340 0.013 0.000 0.207 86 L C 1.092 177.919 176.870 -0.072 0.000 1.094 86 L CA 0.912 55.698 54.840 -0.091 0.000 0.790 86 L CB 0.125 42.106 42.059 -0.129 0.000 0.932 86 L HN 0.580 nan 8.230 nan 0.000 0.447 87 R N -0.966 119.479 120.500 -0.091 0.000 2.604 87 R HA 0.554 4.902 4.340 0.013 0.000 0.261 87 R C -1.795 174.508 176.300 0.005 0.000 1.080 87 R CA -0.315 55.769 56.100 -0.026 0.000 0.917 87 R CB 1.914 32.216 30.300 0.002 0.000 1.252 87 R HN -0.065 nan 8.270 nan 0.000 0.456 88 A N 2.893 125.746 122.820 0.055 0.000 2.311 88 A HA 0.538 4.866 4.320 0.013 0.000 0.306 88 A C -1.080 176.586 177.584 0.137 0.000 1.189 88 A CA -0.557 51.532 52.037 0.088 0.000 0.791 88 A CB 1.321 20.353 19.000 0.054 0.000 1.172 88 A HN 0.323 nan 8.150 nan 0.000 0.481 89 V N 5.244 125.285 119.914 0.211 0.000 2.257 89 V HA 0.346 4.473 4.120 0.013 0.000 0.269 89 V C -2.270 174.016 176.094 0.320 0.000 1.040 89 V CA -1.467 60.981 62.300 0.246 0.000 0.813 89 V CB 0.740 32.715 31.823 0.253 0.000 1.065 89 V HN 0.793 nan 8.190 nan 0.000 0.457 90 P HA 0.160 nan 4.420 nan 0.000 0.277 90 P C -0.097 177.253 177.300 0.083 0.000 1.240 90 P CA -0.324 62.864 63.100 0.146 0.000 0.798 90 P CB 0.666 32.403 31.700 0.063 0.000 0.979 91 H N 4.000 122.868 119.070 -0.337 0.000 3.038 91 H HA -0.019 4.544 4.556 0.011 0.000 0.338 91 H C -1.180 173.936 175.328 -0.354 0.000 1.041 91 H CA -0.499 55.062 56.048 -0.812 0.000 1.394 91 H CB 0.540 29.693 29.762 -1.017 0.000 1.357 91 H HN 0.259 nan 8.280 nan 0.000 0.600 92 P HA -0.088 nan 4.420 nan 0.000 0.223 92 P C 0.320 177.588 177.300 -0.053 0.000 1.151 92 P CA 1.041 64.026 63.100 -0.192 0.000 0.787 92 P CB 0.483 32.043 31.700 -0.232 0.000 0.788 93 D N -0.553 119.908 120.400 0.101 0.000 2.363 93 D HA 0.036 4.684 4.640 0.013 0.000 0.214 93 D C 0.625 177.014 176.300 0.147 0.000 1.093 93 D CA 0.295 54.341 54.000 0.078 0.000 0.837 93 D CB 0.264 40.977 40.800 -0.145 0.000 0.948 93 D HN 0.241 nan 8.370 nan 0.000 0.507 94 S N 0.814 116.580 115.700 0.110 0.000 2.584 94 S HA 0.494 4.972 4.470 0.013 0.000 0.273 94 S C -0.005 174.619 174.600 0.041 0.000 1.311 94 S CA -0.614 57.622 58.200 0.061 0.000 1.034 94 S CB 1.710 64.909 63.200 -0.002 0.000 0.939 94 S HN 0.148 nan 8.310 nan 0.000 0.513 95 Q N 0.229 120.048 119.800 0.030 0.000 2.482 95 Q HA 0.448 4.796 4.340 0.013 0.000 0.286 95 Q C -2.852 173.156 176.000 0.014 0.000 1.007 95 Q CA -2.212 53.605 55.803 0.023 0.000 0.801 95 Q CB 0.840 29.593 28.738 0.024 0.000 1.455 95 Q HN 0.282 nan 8.270 nan 0.000 0.398 96 P HA -0.106 nan 4.420 nan 0.000 0.220 96 P C 0.074 177.371 177.300 -0.005 0.000 1.148 96 P CA 1.151 64.258 63.100 0.010 0.000 0.803 96 P CB 0.211 31.917 31.700 0.010 0.000 0.782 97 D N -1.697 118.699 120.400 -0.007 0.000 2.388 97 D HA 0.076 4.724 4.640 0.013 0.000 0.221 97 D C -0.197 176.089 176.300 -0.023 0.000 1.133 97 D CA 0.240 54.230 54.000 -0.016 0.000 0.831 97 D CB -0.011 40.783 40.800 -0.011 0.000 0.962 97 D HN -0.029 nan 8.370 nan 0.000 0.502 98 T N -0.792 113.746 114.554 -0.027 0.000 2.903 98 T HA 0.329 4.686 4.350 0.013 0.000 0.299 98 T C 0.498 175.159 174.700 -0.065 0.000 1.093 98 T CA -0.681 61.392 62.100 -0.044 0.000 1.002 98 T CB 1.205 70.052 68.868 -0.036 0.000 1.127 98 T HN -0.019 nan 8.240 nan 0.000 0.488 99 I N 1.306 121.822 120.570 -0.089 0.000 3.728 99 I HA 0.201 4.379 4.170 0.013 0.000 0.307 99 I C -0.187 175.840 176.117 -0.151 0.000 1.276 99 I CA 0.084 61.324 61.300 -0.101 0.000 1.285 99 I CB 0.101 38.045 38.000 -0.092 0.000 1.038 99 I HN 0.580 nan 8.210 nan 0.000 0.445 100 D N 1.314 121.575 120.400 -0.231 0.000 2.339 100 D HA 0.099 4.747 4.640 0.013 0.000 0.245 100 D C 0.342 176.317 176.300 -0.541 0.000 1.115 100 D CA 0.043 53.747 54.000 -0.494 0.000 0.917 100 D CB 0.329 40.672 40.800 -0.761 0.000 1.192 100 D HN 0.244 nan 8.370 nan 0.000 0.428 101 H N -0.598 118.335 119.070 -0.227 0.000 2.731 101 H HA -0.192 4.371 4.556 0.011 0.000 0.305 101 H C -0.177 174.848 175.328 -0.506 0.000 1.132 101 H CA 0.531 56.212 56.048 -0.613 0.000 1.148 101 H CB -1.804 27.530 29.762 -0.714 0.000 1.379 101 H HN 0.395 nan 8.280 nan 0.000 0.398 102 D N 0.895 121.122 120.400 -0.288 0.000 2.885 102 D HA 0.252 4.899 4.640 0.013 0.000 0.234 102 D C 0.279 176.468 176.300 -0.184 0.000 1.129 102 D CA 0.090 53.996 54.000 -0.157 0.000 0.991 102 D CB -0.443 40.335 40.800 -0.037 0.000 1.137 102 D HN 0.407 nan 8.370 nan 0.000 0.459 103 L N 1.077 122.144 121.223 -0.260 0.000 2.342 103 L HA 0.575 4.923 4.340 0.013 0.000 0.271 103 L C -0.710 176.155 176.870 -0.009 0.000 1.008 103 L CA -1.322 53.424 54.840 -0.156 0.000 0.818 103 L CB 2.075 44.002 42.059 -0.221 0.000 1.296 103 L HN 0.022 nan 8.230 nan 0.000 0.427 104 L N 3.291 124.574 121.223 0.099 0.000 2.476 104 L HA 0.533 4.881 4.340 0.013 0.000 0.269 104 L C -1.713 175.276 176.870 0.199 0.000 0.965 104 L CA -0.024 54.914 54.840 0.163 0.000 0.845 104 L CB 1.743 43.833 42.059 0.052 0.000 1.259 104 L HN 0.423 nan 8.230 nan 0.000 0.403 105 L N 5.935 127.318 121.223 0.268 0.000 2.287 105 L HA 0.558 4.905 4.340 0.013 0.000 0.287 105 L C -0.901 176.171 176.870 0.336 0.000 1.022 105 L CA -0.453 54.532 54.840 0.241 0.000 0.814 105 L CB 1.531 43.616 42.059 0.044 0.000 1.217 105 L HN 0.582 nan 8.230 nan 0.000 0.420 106 L N 4.030 125.409 121.223 0.261 0.000 2.296 106 L HA 0.454 4.801 4.340 0.013 0.000 0.286 106 L C -0.151 176.633 176.870 -0.144 0.000 1.023 106 L CA -0.318 54.574 54.840 0.087 0.000 0.812 106 L CB 1.624 43.700 42.059 0.028 0.000 1.223 106 L HN 0.568 nan 8.230 nan 0.000 0.421 107 Q N 3.528 123.025 119.800 -0.505 0.000 2.278 107 Q HA 0.514 4.861 4.340 0.013 0.000 0.257 107 Q C -0.995 174.683 176.000 -0.538 0.000 0.928 107 Q CA -0.608 54.545 55.803 -1.083 0.000 0.932 107 Q CB 1.208 29.099 28.738 -1.412 0.000 1.221 107 Q HN 0.563 nan 8.270 nan 0.000 0.434 108 L N 2.125 123.060 121.223 -0.480 0.000 2.453 108 L HA 0.161 4.509 4.340 0.013 0.000 0.261 108 L C 1.664 178.423 176.870 -0.185 0.000 1.179 108 L CA -0.253 54.430 54.840 -0.262 0.000 0.813 108 L CB 0.882 42.752 42.059 -0.316 0.000 1.110 108 L HN 0.873 nan 8.230 nan 0.000 0.466 109 S N -0.237 115.439 115.700 -0.040 0.000 2.419 109 S HA -0.139 4.339 4.470 0.013 0.000 0.235 109 S C 0.387 174.983 174.600 -0.006 0.000 1.019 109 S CA 1.051 59.244 58.200 -0.011 0.000 0.982 109 S CB -0.464 62.761 63.200 0.041 0.000 0.789 109 S HN 0.823 nan 8.310 nan 0.000 0.490 110 E N -0.377 119.837 120.200 0.024 0.000 2.437 110 E HA 0.445 4.803 4.350 0.013 0.000 0.280 110 E C -1.729 174.845 176.600 -0.044 0.000 1.044 110 E CA -1.245 55.164 56.400 0.015 0.000 0.826 110 E CB 0.683 30.435 29.700 0.087 0.000 1.358 110 E HN -0.038 nan 8.360 nan 0.000 0.459 111 K N 0.638 121.016 120.400 -0.037 0.000 2.489 111 K HA 0.277 4.605 4.320 0.013 0.000 0.278 111 K C -0.226 176.334 176.600 -0.068 0.000 1.000 111 K CA 0.468 56.715 56.287 -0.066 0.000 1.012 111 K CB 0.685 33.177 32.500 -0.015 0.000 0.903 111 K HN 0.514 nan 8.250 nan 0.000 0.485 112 A N 2.963 125.667 122.820 -0.194 0.000 2.401 112 A HA 0.110 4.438 4.320 0.013 0.000 0.259 112 A C -0.154 177.439 177.584 0.015 0.000 1.103 112 A CA -0.284 51.628 52.037 -0.209 0.000 0.789 112 A CB 0.262 19.042 19.000 -0.367 0.000 1.035 112 A HN 0.677 nan 8.150 nan 0.000 0.491 113 T N 4.298 118.933 114.554 0.135 0.000 2.769 113 T HA 0.342 4.700 4.350 0.013 0.000 0.293 113 T C 0.340 175.086 174.700 0.077 0.000 0.931 113 T CA 0.299 62.459 62.100 0.099 0.000 1.139 113 T CB -0.409 68.526 68.868 0.111 0.000 0.881 113 T HN 0.405 nan 8.240 nan 0.000 0.532 114 L N 2.781 124.034 121.223 0.051 0.000 2.421 114 L HA 0.789 5.137 4.340 0.013 0.000 0.263 114 L C 1.024 177.917 176.870 0.038 0.000 1.122 114 L CA -0.511 54.357 54.840 0.046 0.000 0.804 114 L CB 0.839 42.923 42.059 0.042 0.000 1.150 114 L HN 0.808 nan 8.230 nan 0.000 0.457 119 A N 0.326 123.097 122.820 -0.081 0.000 2.469 119 A HA 0.569 4.897 4.320 0.013 0.000 0.245 119 A C 0.184 177.795 177.584 0.044 0.000 1.221 119 A CA 0.263 52.246 52.037 -0.090 0.000 0.946 119 A CB 0.691 19.495 19.000 -0.327 0.000 1.049 119 A HN 0.020 nan 8.150 nan 0.000 0.529 120 V N 0.672 120.616 119.914 0.050 0.000 2.488 120 V HA 0.598 4.726 4.120 0.013 0.000 0.293 120 V C -0.428 175.715 176.094 0.082 0.000 1.027 120 V CA -0.508 61.841 62.300 0.083 0.000 0.862 120 V CB 1.369 33.244 31.823 0.087 0.000 1.008 120 V HN 0.495 nan 8.190 nan 0.000 0.428 121 R N 5.416 125.984 120.500 0.112 0.000 2.536 121 R HA 0.499 4.847 4.340 0.013 0.000 0.269 121 R C -3.191 173.207 176.300 0.162 0.000 1.113 121 R CA -1.536 54.634 56.100 0.117 0.000 0.948 121 R CB 3.249 33.615 30.300 0.109 0.000 1.237 121 R HN 0.414 nan 8.270 nan 0.000 0.441 122 P HA 0.062 nan 4.420 nan 0.000 0.269 122 P C -0.749 176.633 177.300 0.136 0.000 1.209 122 P CA -0.401 62.787 63.100 0.147 0.000 0.776 122 P CB 0.722 32.495 31.700 0.122 0.000 0.876 123 L N 3.822 125.115 121.223 0.117 0.000 2.694 123 L HA 0.720 5.067 4.340 0.013 0.000 0.198 123 L C -1.028 175.875 176.870 0.056 0.000 1.903 123 L CA 0.209 55.050 54.840 0.002 0.000 2.945 123 L CB 0.270 42.146 42.059 -0.305 0.000 2.882 123 L HN 0.525 nan 8.230 nan 0.000 0.702 124 W N -0.220 121.057 121.300 -0.039 0.000 3.275 124 W HA 0.384 5.057 4.660 0.021 0.000 0.306 124 W C -1.379 175.132 176.519 -0.013 0.000 1.259 124 W CA -0.996 56.333 57.345 -0.026 0.000 1.194 124 W CB 0.578 30.037 29.460 -0.003 0.000 1.375 124 W HN 0.466 nan 8.180 nan 0.000 0.564 125 Q N 2.505 122.408 119.800 0.173 0.000 2.281 125 Q HA 0.224 4.572 4.340 0.013 0.000 0.267 125 Q C 0.813 176.846 176.000 0.054 0.000 1.053 125 Q CA 0.816 56.645 55.803 0.043 0.000 0.905 125 Q CB 0.883 29.673 28.738 0.086 0.000 1.195 125 Q HN 0.488 nan 8.270 nan 0.000 0.398 126 R N 2.359 122.761 120.500 -0.164 0.000 2.282 126 R HA 0.211 4.559 4.340 0.013 0.000 0.195 126 R C -0.158 176.122 176.300 -0.033 0.000 0.909 126 R CA -0.045 55.968 56.100 -0.145 0.000 1.039 126 R CB 0.607 30.680 30.300 -0.378 0.000 1.015 126 R HN 0.302 nan 8.270 nan 0.000 0.513 127 V N 2.973 122.864 119.914 -0.038 0.000 2.405 127 V HA 0.021 4.148 4.120 0.013 0.000 0.264 127 V C -0.217 175.885 176.094 0.013 0.000 1.048 127 V CA -0.475 61.815 62.300 -0.017 0.000 0.966 127 V CB 0.910 32.716 31.823 -0.029 0.000 1.015 127 V HN 0.036 nan 8.190 nan 0.000 0.477 128 D N 4.122 124.534 120.400 0.020 0.000 2.338 128 D HA 0.164 4.812 4.640 0.013 0.000 0.255 128 D C -0.327 175.982 176.300 0.015 0.000 1.237 128 D CA 0.021 54.037 54.000 0.027 0.000 0.883 128 D CB 0.597 41.410 40.800 0.022 0.000 1.087 128 D HN 0.478 nan 8.370 nan 0.000 0.485 129 D N 1.673 122.079 120.400 0.010 0.000 2.217 129 D HA 0.264 4.911 4.640 0.013 0.000 0.248 129 D C -0.282 176.021 176.300 0.005 0.000 1.008 129 D CA -0.554 53.452 54.000 0.011 0.000 0.914 129 D CB 1.929 42.734 40.800 0.007 0.000 1.182 129 D HN 0.041 nan 8.370 nan 0.000 0.451 130 V N 1.623 121.539 119.914 0.003 0.000 2.530 130 V HA 0.357 4.485 4.120 0.013 0.000 0.282 130 V C 0.567 176.657 176.094 -0.007 0.000 1.048 130 V CA -0.796 61.501 62.300 -0.006 0.000 0.997 130 V CB 1.097 32.910 31.823 -0.016 0.000 0.987 130 V HN 0.706 nan 8.190 nan 0.000 0.477 131 A N 8.211 131.025 122.820 -0.008 0.000 2.548 131 A HA 0.354 4.682 4.320 0.013 0.000 0.247 131 A C -2.156 175.423 177.584 -0.009 0.000 1.067 131 A CA -0.741 51.292 52.037 -0.008 0.000 0.757 131 A CB -0.539 18.457 19.000 -0.008 0.000 0.996 131 A HN 0.694 nan 8.150 nan 0.000 0.504 132 P HA 0.228 nan 4.420 nan 0.000 0.266 132 P C 1.231 178.526 177.300 -0.008 0.000 1.193 132 P CA 1.716 64.812 63.100 -0.007 0.000 0.770 132 P CB 0.614 32.311 31.700 -0.005 0.000 0.836 133 G N 1.020 109.815 108.800 -0.008 0.000 2.268 133 G HA2 -0.240 3.727 3.960 0.013 0.000 0.240 133 G HA3 -0.240 3.727 3.960 0.013 0.000 0.240 133 G C 0.345 175.240 174.900 -0.010 0.000 1.010 133 G CA 0.232 45.327 45.100 -0.008 0.000 0.618 133 G HN 0.632 nan 8.290 nan 0.000 0.516 134 T N 2.156 116.702 114.554 -0.013 0.000 2.928 134 T HA 0.419 4.777 4.350 0.013 0.000 0.305 134 T C 0.712 175.400 174.700 -0.020 0.000 1.035 134 T CA 0.159 62.249 62.100 -0.016 0.000 1.145 134 T CB 1.029 69.885 68.868 -0.019 0.000 0.963 134 T HN 0.335 nan 8.240 nan 0.000 0.545 135 L N 3.580 124.795 121.223 -0.014 0.000 2.278 135 L HA 0.301 4.648 4.340 0.013 0.000 0.287 135 L C -0.082 176.777 176.870 -0.018 0.000 1.072 135 L CA -0.611 54.221 54.840 -0.013 0.000 0.819 135 L CB 0.362 42.419 42.059 -0.002 0.000 1.176 135 L HN 0.739 nan 8.230 nan 0.000 0.435 136 c N 1.945 120.524 118.600 -0.035 0.000 2.435 136 c HA 0.281 4.859 4.570 0.013 0.000 0.333 136 c C 0.249 174.324 174.090 -0.025 0.000 1.202 136 c CA -1.037 55.264 56.329 -0.046 0.000 1.830 136 c CB 1.631 44.081 42.510 -0.098 0.000 2.326 136 c HN 0.608 nan 8.230 nan 0.000 0.507 137 D N 1.786 122.188 120.400 0.003 0.000 2.325 137 D HA 0.331 4.979 4.640 0.013 0.000 0.251 137 D C -0.791 175.538 176.300 0.048 0.000 1.196 137 D CA 0.379 54.412 54.000 0.055 0.000 0.866 137 D CB 1.033 41.881 40.800 0.081 0.000 1.101 137 D HN 0.315 nan 8.370 nan 0.000 0.476 138 V N 2.772 122.725 119.914 0.065 0.000 2.409 138 V HA 0.720 4.848 4.120 0.013 0.000 0.291 138 V C 0.296 176.446 176.094 0.092 0.000 1.020 138 V CA -0.795 61.552 62.300 0.078 0.000 0.848 138 V CB 1.210 33.086 31.823 0.089 0.000 0.990 138 V HN 0.671 nan 8.190 nan 0.000 0.430 139 A N 3.320 126.183 122.820 0.071 0.000 2.423 139 A HA 1.086 5.414 4.320 0.013 0.000 0.304 139 A C 0.028 177.537 177.584 -0.125 0.000 1.104 139 A CA -0.095 51.925 52.037 -0.029 0.000 0.757 139 A CB 2.187 21.139 19.000 -0.079 0.000 1.313 139 A HN 1.615 nan 8.150 nan 0.000 0.423 140 G N -0.753 107.854 108.800 -0.323 0.000 2.313 140 G HA2 0.429 4.396 3.960 0.013 0.000 0.296 140 G HA3 0.429 4.396 3.960 0.013 0.000 0.296 140 G C -1.919 172.669 174.900 -0.520 0.000 1.356 140 G CA -0.730 44.147 45.100 -0.371 0.000 0.833 140 G HN 0.693 nan 8.290 nan 0.000 0.552 141 W N 1.718 122.946 121.300 -0.119 0.000 2.278 141 W HA 0.544 5.211 4.660 0.012 0.000 0.317 141 W C 0.777 177.234 176.519 -0.104 0.000 1.030 141 W CA -0.296 56.909 57.345 -0.234 0.000 1.334 141 W CB 1.298 30.404 29.460 -0.589 0.000 1.215 141 W HN 0.902 nan 8.180 nan 0.000 0.405 142 G N 2.646 111.504 108.800 0.096 0.000 2.525 142 G HA2 0.303 4.271 3.960 0.013 0.000 0.276 142 G HA3 0.303 4.271 3.960 0.013 0.000 0.276 142 G C 0.484 175.448 174.900 0.106 0.000 1.388 142 G CA -0.739 44.417 45.100 0.094 0.000 1.050 142 G HN 0.461 nan 8.290 nan 0.000 0.520 153 D N -0.967 119.453 120.400 0.034 0.000 3.898 153 D HA -0.122 4.526 4.640 0.013 0.000 0.206 153 D C 0.025 176.397 176.300 0.121 0.000 1.354 153 D CA 1.069 55.099 54.000 0.050 0.000 1.097 153 D CB -1.522 39.303 40.800 0.042 0.000 0.661 153 D HN 0.038 nan 8.370 nan 0.000 0.794 154 S N -0.159 115.574 115.700 0.055 0.000 2.558 154 S HA 0.232 4.710 4.470 0.013 0.000 0.288 154 S C 0.252 174.765 174.600 -0.146 0.000 1.318 154 S CA -0.446 57.710 58.200 -0.075 0.000 1.056 154 S CB 0.160 63.330 63.200 -0.050 0.000 0.853 154 S HN 0.371 nan 8.310 nan 0.000 0.505 155 L N 5.143 126.097 121.223 -0.449 0.000 2.559 155 L HA 0.093 4.441 4.340 0.013 0.000 0.274 155 L C 0.060 176.667 176.870 -0.437 0.000 1.205 155 L CA 0.844 55.199 54.840 -0.809 0.000 0.907 155 L CB 0.338 41.855 42.059 -0.903 0.000 1.153 155 L HN 0.514 nan 8.230 nan 0.000 0.490 156 Q N 5.366 124.944 119.800 -0.370 0.000 2.245 156 Q HA 0.407 4.755 4.340 0.013 0.000 0.256 156 Q C -0.847 175.103 176.000 -0.082 0.000 0.942 156 Q CA -0.309 55.396 55.803 -0.163 0.000 0.896 156 Q CB 1.763 30.426 28.738 -0.126 0.000 1.272 156 Q HN 0.839 nan 8.270 nan 0.000 0.442 157 H N -1.262 117.735 119.070 -0.123 0.000 2.996 157 H HA 0.698 5.261 4.556 0.013 0.000 0.368 157 H C -1.279 174.026 175.328 -0.038 0.000 1.185 157 H CA -0.909 55.090 56.048 -0.081 0.000 1.160 157 H CB 1.093 30.809 29.762 -0.077 0.000 1.820 157 H HN 0.348 nan 8.280 nan 0.000 0.547 158 V N 0.663 120.546 119.914 -0.052 0.000 3.049 158 V HA 0.518 4.646 4.120 0.013 0.000 0.309 158 V C -0.828 175.276 176.094 0.016 0.000 1.148 158 V CA -1.160 61.092 62.300 -0.080 0.000 0.990 158 V CB 2.155 33.943 31.823 -0.058 0.000 1.039 158 V HN 0.689 nan 8.190 nan 0.000 0.430 159 L N 3.920 125.148 121.223 0.008 0.000 2.257 159 L HA 0.593 4.940 4.340 0.013 0.000 0.290 159 L C -0.633 176.238 176.870 0.002 0.000 1.044 159 L CA -0.248 54.605 54.840 0.021 0.000 0.810 159 L CB 1.189 43.263 42.059 0.025 0.000 1.193 159 L HN 0.534 nan 8.230 nan 0.000 0.425 160 L N 5.871 127.091 121.223 -0.005 0.000 2.346 160 L HA 0.586 4.934 4.340 0.013 0.000 0.274 160 L C -2.262 174.597 176.870 -0.019 0.000 1.007 160 L CA -2.005 52.832 54.840 -0.006 0.000 0.818 160 L CB 2.272 44.335 42.059 0.006 0.000 1.284 160 L HN 0.354 nan 8.230 nan 0.000 0.424 161 P HA 0.129 nan 4.420 nan 0.000 0.280 161 P C -0.529 176.761 177.300 -0.016 0.000 1.244 161 P CA -0.279 62.814 63.100 -0.013 0.000 0.784 161 P CB 1.555 33.252 31.700 -0.005 0.000 0.913 162 V N 4.802 124.701 119.914 -0.024 0.000 2.614 162 V HA 0.097 4.224 4.120 0.013 0.000 0.291 162 V C 0.930 177.020 176.094 -0.006 0.000 1.049 162 V CA -0.126 62.160 62.300 -0.023 0.000 1.038 162 V CB 0.333 32.137 31.823 -0.031 0.000 0.980 162 V HN 0.371 nan 8.190 nan 0.000 0.481 163 L N 3.852 125.077 121.223 0.005 0.000 2.375 163 L HA 0.471 4.819 4.340 0.013 0.000 0.268 163 L C 0.061 176.932 176.870 0.002 0.000 1.058 163 L CA -0.927 53.916 54.840 0.005 0.000 0.803 163 L CB 1.294 43.360 42.059 0.011 0.000 1.212 163 L HN 0.774 nan 8.230 nan 0.000 0.451 164 D N -0.249 120.149 120.400 -0.003 0.000 2.341 164 D HA 0.101 4.749 4.640 0.013 0.000 0.245 164 D C 0.874 177.169 176.300 -0.009 0.000 1.106 164 D CA -0.531 53.466 54.000 -0.005 0.000 0.905 164 D CB 0.960 41.756 40.800 -0.007 0.000 1.202 164 D HN 0.355 nan 8.370 nan 0.000 0.426 165 R N 1.591 122.086 120.500 -0.009 0.000 2.117 165 R HA -0.228 4.120 4.340 0.013 0.000 0.243 165 R C 2.030 178.306 176.300 -0.041 0.000 1.143 165 R CA 1.596 57.684 56.100 -0.018 0.000 0.968 165 R CB -0.455 29.837 30.300 -0.014 0.000 0.863 165 R HN 0.692 nan 8.270 nan 0.000 0.444 166 A N 0.013 122.811 122.820 -0.037 0.000 1.859 166 A HA -0.224 4.104 4.320 0.013 0.000 0.217 166 A C 2.163 179.707 177.584 -0.067 0.000 1.198 166 A CA 2.386 54.392 52.037 -0.051 0.000 0.629 166 A CB -1.198 17.788 19.000 -0.023 0.000 0.830 166 A HN 0.463 nan 8.150 nan 0.000 0.446 167 T N -1.039 113.490 114.554 -0.042 0.000 2.684 167 T HA -0.247 4.111 4.350 0.013 0.000 0.267 167 T C 1.960 176.630 174.700 -0.050 0.000 1.036 167 T CA 1.430 63.507 62.100 -0.039 0.000 1.148 167 T CB -1.166 67.689 68.868 -0.022 0.000 0.863 167 T HN 0.606 nan 8.240 nan 0.000 0.436 168 c N 2.342 120.917 118.600 -0.041 0.000 2.413 168 c HA -0.026 4.552 4.570 0.013 0.000 0.277 168 c C 1.509 175.560 174.090 -0.065 0.000 1.265 168 c CA 0.211 56.520 56.329 -0.034 0.000 1.752 168 c CB -1.623 40.880 42.510 -0.012 0.000 1.998 168 c HN 0.422 nan 8.230 nan 0.000 0.489 169 N N 1.512 120.141 118.700 -0.118 0.000 2.736 169 N HA -0.005 4.742 4.740 0.013 0.000 0.307 169 N C 0.807 176.164 175.510 -0.255 0.000 1.212 169 N CA 1.498 54.419 53.050 -0.216 0.000 1.158 169 N CB -0.451 37.830 38.487 -0.344 0.000 1.460 169 N HN 0.838 nan 8.380 nan 0.000 0.514 170 T N -2.381 112.185 114.554 0.020 0.000 4.886 170 T HA -0.265 4.093 4.350 0.013 0.000 0.295 170 T C 0.200 175.084 174.700 0.308 0.000 1.495 170 T CA 0.948 63.145 62.100 0.161 0.000 2.670 170 T CB -2.346 66.562 68.868 0.067 0.000 1.686 170 T HN 0.725 nan 8.240 nan 0.000 0.981 171 H N -1.445 117.637 119.070 0.020 0.000 2.958 171 H HA -0.157 4.407 4.556 0.013 0.000 0.274 171 H C 0.379 175.777 175.328 0.116 0.000 1.184 171 H CA 1.385 57.463 56.048 0.051 0.000 1.143 171 H CB -2.614 27.167 29.762 0.032 0.000 1.297 171 H HN 1.125 nan 8.280 nan 0.000 0.356 172 H N 0.185 119.305 119.070 0.083 0.000 2.673 172 H HA -0.133 4.431 4.556 0.013 0.000 0.318 172 H C -0.061 175.295 175.328 0.047 0.000 0.998 172 H CA 0.673 56.750 56.048 0.048 0.000 1.045 172 H CB -0.153 29.627 29.762 0.030 0.000 1.623 172 H HN 0.657 nan 8.280 nan 0.000 0.359 173 D N 1.398 121.893 120.400 0.158 0.000 2.513 173 D HA 0.182 4.830 4.640 0.013 0.000 0.222 173 D C 1.495 177.841 176.300 0.077 0.000 1.210 173 D CA 0.265 54.327 54.000 0.103 0.000 0.825 173 D CB 0.045 40.879 40.800 0.056 0.000 1.037 173 D HN 0.691 nan 8.370 nan 0.000 0.506 174 G N 0.656 109.512 108.800 0.093 0.000 2.361 174 G HA2 -0.309 3.658 3.960 0.013 0.000 0.294 174 G HA3 -0.309 3.658 3.960 0.013 0.000 0.294 174 G C 1.159 176.068 174.900 0.016 0.000 1.004 174 G CA 0.559 45.692 45.100 0.055 0.000 0.870 174 G HN 0.736 nan 8.290 nan 0.000 0.510 175 A N -0.962 121.861 122.820 0.005 0.000 2.066 175 A HA 0.387 4.715 4.320 0.013 0.000 0.218 175 A C 1.158 178.730 177.584 -0.020 0.000 1.157 175 A CA 0.882 52.912 52.037 -0.011 0.000 0.670 175 A CB 0.081 19.073 19.000 -0.014 0.000 0.804 175 A HN 0.510 nan 8.150 nan 0.000 0.453 176 I N 2.080 122.638 120.570 -0.019 0.000 2.301 176 I HA 0.206 4.384 4.170 0.013 0.000 0.292 176 I C 0.994 177.104 176.117 -0.013 0.000 1.046 176 I CA -0.162 61.128 61.300 -0.017 0.000 1.282 176 I CB -0.056 37.931 38.000 -0.021 0.000 1.409 176 I HN 0.290 nan 8.210 nan 0.000 0.484 177 T N 2.098 116.646 114.554 -0.010 0.000 2.880 177 T HA 0.363 4.721 4.350 0.013 0.000 0.279 177 T C 0.990 175.691 174.700 0.002 0.000 0.990 177 T CA -0.549 61.547 62.100 -0.006 0.000 0.938 177 T CB 1.013 69.873 68.868 -0.013 0.000 1.206 177 T HN 0.635 nan 8.240 nan 0.000 0.573 178 E N -0.472 119.729 120.200 0.001 0.000 2.511 178 E HA 0.014 4.372 4.350 0.013 0.000 0.196 178 E C 1.638 178.243 176.600 0.008 0.000 1.066 178 E CA 0.087 56.489 56.400 0.003 0.000 0.871 178 E CB -0.107 29.591 29.700 -0.004 0.000 0.863 178 E HN 0.530 nan 8.360 nan 0.000 0.520 179 R N 0.443 120.949 120.500 0.011 0.000 2.334 179 R HA 0.310 4.657 4.340 0.013 0.000 0.216 179 R C 0.130 176.489 176.300 0.099 0.000 0.905 179 R CA 0.063 56.186 56.100 0.038 0.000 1.064 179 R CB 0.322 30.636 30.300 0.023 0.000 1.046 179 R HN 0.175 nan 8.270 nan 0.000 0.508 180 L N 1.014 122.275 121.223 0.062 0.000 2.323 180 L HA 0.604 4.952 4.340 0.013 0.000 0.265 180 L C -0.287 176.628 176.870 0.075 0.000 1.012 180 L CA -1.160 53.724 54.840 0.073 0.000 0.820 180 L CB 2.097 44.178 42.059 0.037 0.000 1.334 180 L HN -0.048 nan 8.230 nan 0.000 0.427 181 M N -0.111 119.555 119.600 0.109 0.000 2.618 181 M HA 0.732 5.220 4.480 0.013 0.000 0.281 181 M C -1.811 174.583 176.300 0.158 0.000 1.267 181 M CA -0.527 54.835 55.300 0.102 0.000 0.845 181 M CB 2.323 34.972 32.600 0.080 0.000 1.732 181 M HN 0.483 nan 8.290 nan 0.000 0.461 182 c N 1.451 120.121 118.600 0.117 0.000 2.634 182 c HA 1.034 5.612 4.570 0.013 0.000 0.313 182 c C -0.100 174.054 174.090 0.107 0.000 1.198 182 c CA -0.336 56.080 56.329 0.146 0.000 1.605 182 c CB 1.431 43.989 42.510 0.079 0.000 2.196 182 c HN 1.022 nan 8.230 nan 0.000 0.486 183 A N 1.211 124.128 122.820 0.162 0.000 2.515 183 A HA 0.752 5.080 4.320 0.013 0.000 0.296 183 A C -0.660 176.986 177.584 0.104 0.000 1.094 183 A CA -0.329 51.761 52.037 0.088 0.000 0.718 183 A CB 0.752 19.768 19.000 0.026 0.000 1.307 183 A HN 0.795 nan 8.150 nan 0.000 0.408 184 E N 0.296 120.530 120.200 0.057 0.000 2.425 184 E HA 0.450 4.808 4.350 0.013 0.000 0.258 184 E C -0.331 176.309 176.600 0.066 0.000 1.151 184 E CA 0.524 56.953 56.400 0.048 0.000 0.958 184 E CB 1.036 30.752 29.700 0.026 0.000 0.968 184 E HN 0.533 nan 8.360 nan 0.000 0.451 185 S N 0.090 115.819 115.700 0.050 0.000 2.565 185 S HA 0.239 4.717 4.470 0.013 0.000 0.274 185 S C -1.048 173.571 174.600 0.030 0.000 1.144 185 S CA -0.907 57.323 58.200 0.050 0.000 0.849 185 S CB 0.894 64.132 63.200 0.063 0.000 1.103 185 S HN 0.600 nan 8.310 nan 0.000 0.455 186 N N 0.971 119.686 118.700 0.025 0.000 2.530 186 N HA 0.540 5.287 4.740 0.013 0.000 0.283 186 N C 0.714 176.234 175.510 0.015 0.000 1.238 186 N CA -0.745 52.315 53.050 0.016 0.000 0.971 186 N CB 0.285 38.779 38.487 0.011 0.000 1.195 186 N HN 0.419 nan 8.380 nan 0.000 0.583 187 R N -0.378 120.129 120.500 0.012 0.000 2.070 187 R HA -0.012 4.336 4.340 0.013 0.000 0.232 187 R C 2.170 178.476 176.300 0.010 0.000 1.138 187 R CA 1.645 57.751 56.100 0.010 0.000 0.936 187 R CB -0.427 29.878 30.300 0.009 0.000 0.839 187 R HN 0.730 nan 8.270 nan 0.000 0.429 188 R N 0.859 121.365 120.500 0.010 0.000 2.112 188 R HA -0.219 4.129 4.340 0.013 0.000 0.242 188 R C 1.627 177.936 176.300 0.015 0.000 1.137 188 R CA 2.378 58.484 56.100 0.011 0.000 0.944 188 R CB -0.587 29.719 30.300 0.010 0.000 0.857 188 R HN 0.297 nan 8.270 nan 0.000 0.435 189 D N -0.124 120.287 120.400 0.017 0.000 2.160 189 D HA -0.157 4.491 4.640 0.013 0.000 0.189 189 D C 1.448 177.758 176.300 0.016 0.000 1.003 189 D CA 2.181 56.196 54.000 0.024 0.000 0.846 189 D CB -0.247 40.573 40.800 0.033 0.000 0.949 189 D HN 0.328 nan 8.370 nan 0.000 0.446 190 S N -0.405 115.300 115.700 0.008 0.000 2.723 190 S HA -0.028 4.450 4.470 0.013 0.000 0.231 190 S C 1.616 176.211 174.600 -0.008 0.000 0.967 190 S CA 0.450 58.646 58.200 -0.007 0.000 0.958 190 S CB -0.298 62.898 63.200 -0.006 0.000 0.778 190 S HN 0.530 nan 8.310 nan 0.000 0.537 191 c N -0.982 117.620 118.600 0.003 0.000 4.673 191 c HA 0.407 4.985 4.570 0.013 0.000 0.528 191 c C 1.080 175.180 174.090 0.016 0.000 1.406 191 c CA -0.457 55.874 56.329 0.004 0.000 2.438 191 c CB -0.250 42.262 42.510 0.003 0.000 3.494 191 c HN 0.304 nan 8.230 nan 0.000 0.537 192 K N 1.577 121.991 120.400 0.023 0.000 2.374 192 K HA 0.381 4.709 4.320 0.013 0.000 0.202 192 K C 1.009 177.638 176.600 0.049 0.000 1.040 192 K CA 0.509 56.817 56.287 0.035 0.000 1.085 192 K CB 1.046 33.563 32.500 0.028 0.000 0.873 192 K HN 0.611 nan 8.250 nan 0.000 0.539 193 G N 0.693 109.521 108.800 0.046 0.000 2.507 193 G HA2 -0.012 3.955 3.960 0.013 0.000 0.271 193 G HA3 -0.012 3.955 3.960 0.013 0.000 0.271 193 G C -0.713 174.243 174.900 0.093 0.000 1.189 193 G CA -0.431 44.705 45.100 0.061 0.000 0.859 193 G HN 0.063 nan 8.290 nan 0.000 0.542 194 D N 0.003 120.476 120.400 0.122 0.000 2.533 194 D HA -0.075 4.573 4.640 0.013 0.000 0.236 194 D C 1.296 177.690 176.300 0.158 0.000 1.137 194 D CA 0.343 54.458 54.000 0.191 0.000 0.867 194 D CB 1.144 42.071 40.800 0.211 0.000 1.170 194 D HN 0.211 nan 8.370 nan 0.000 0.474 195 S N 2.216 118.017 115.700 0.168 0.000 2.603 195 S HA 0.098 4.575 4.470 0.013 0.000 0.220 195 S C 1.219 175.939 174.600 0.200 0.000 0.967 195 S CA 0.667 58.978 58.200 0.186 0.000 0.920 195 S CB 0.140 63.461 63.200 0.202 0.000 0.773 195 S HN 0.619 nan 8.310 nan 0.000 0.529 196 G N -0.160 108.720 108.800 0.133 0.000 3.829 196 G HA2 0.433 4.401 3.960 0.013 0.000 0.279 196 G HA3 0.433 4.401 3.960 0.013 0.000 0.279 196 G C 0.402 175.378 174.900 0.126 0.000 1.008 196 G CA 0.063 45.207 45.100 0.072 0.000 0.840 196 G HN 0.521 nan 8.290 nan 0.000 0.474 197 G N 1.752 110.647 108.800 0.159 0.000 2.353 197 G HA2 0.441 4.409 3.960 0.013 0.000 0.239 197 G HA3 0.441 4.409 3.960 0.013 0.000 0.239 197 G C -2.008 173.023 174.900 0.218 0.000 1.295 197 G CA -0.483 44.722 45.100 0.176 0.000 0.884 197 G HN 0.127 nan 8.290 nan 0.000 0.537 198 P HA 0.230 nan 4.420 nan 0.000 0.274 198 P C -0.580 176.818 177.300 0.164 0.000 1.246 198 P CA -0.540 62.673 63.100 0.187 0.000 0.795 198 P CB 1.470 33.271 31.700 0.169 0.000 1.006 199 L N 1.147 122.408 121.223 0.064 0.000 2.372 199 L HA 0.409 4.757 4.340 0.013 0.000 0.273 199 L C -1.245 175.581 176.870 -0.074 0.000 0.989 199 L CA -0.717 54.053 54.840 -0.116 0.000 0.841 199 L CB 1.315 43.089 42.059 -0.476 0.000 1.225 199 L HN -0.002 nan 8.230 nan 0.000 0.414 200 V N 3.875 123.758 119.914 -0.052 0.000 2.417 200 V HA 0.453 4.581 4.120 0.013 0.000 0.291 200 V C -0.456 175.609 176.094 -0.048 0.000 1.024 200 V CA -0.506 61.760 62.300 -0.056 0.000 0.861 200 V CB 1.449 33.226 31.823 -0.076 0.000 0.985 200 V HN 0.830 nan 8.190 nan 0.000 0.436 201 c N 3.943 122.515 118.600 -0.047 0.000 2.369 201 c HA 0.892 5.470 4.570 0.013 0.000 0.322 201 c C 0.975 175.047 174.090 -0.030 0.000 1.258 201 c CA -0.310 55.997 56.329 -0.036 0.000 1.487 201 c CB 0.235 42.723 42.510 -0.038 0.000 2.165 201 c HN 1.414 nan 8.230 nan 0.000 0.483 208 V N 1.554 121.425 119.914 -0.071 0.000 2.588 208 V HA 0.560 4.688 4.120 0.013 0.000 0.304 208 V C -0.124 175.942 176.094 -0.046 0.000 1.042 208 V CA -1.022 61.242 62.300 -0.059 0.000 0.877 208 V CB 2.094 33.894 31.823 -0.039 0.000 0.996 208 V HN 0.281 nan 8.190 nan 0.000 0.425 209 L N 4.297 125.507 121.223 -0.021 0.000 2.462 209 L HA 0.297 4.644 4.340 0.013 0.000 0.272 209 L C 1.018 177.937 176.870 0.081 0.000 1.166 209 L CA 1.192 56.042 54.840 0.018 0.000 0.880 209 L CB 0.281 42.381 42.059 0.069 0.000 1.142 209 L HN 0.723 nan 8.230 nan 0.000 0.473 210 E N 3.427 123.657 120.200 0.050 0.000 2.367 210 E HA 0.337 4.695 4.350 0.013 0.000 0.204 210 E C 0.336 176.987 176.600 0.085 0.000 0.840 210 E CA 0.643 57.081 56.400 0.063 0.000 1.051 210 E CB 0.954 30.658 29.700 0.008 0.000 1.051 210 E HN 0.736 nan 8.360 nan 0.000 0.509 211 G N 0.318 109.159 108.800 0.068 0.000 2.694 211 G HA2 0.534 4.502 3.960 0.013 0.000 0.290 211 G HA3 0.534 4.502 3.960 0.013 0.000 0.290 211 G C -1.385 173.643 174.900 0.213 0.000 1.386 211 G CA -0.390 44.795 45.100 0.143 0.000 0.872 211 G HN -0.080 nan 8.290 nan 0.000 0.475 212 V N 0.512 120.588 119.914 0.270 0.000 2.577 212 V HA 0.420 4.547 4.120 0.013 0.000 0.303 212 V C 0.315 176.535 176.094 0.211 0.000 1.042 212 V CA -0.838 61.599 62.300 0.228 0.000 0.872 212 V CB 1.494 33.381 31.823 0.106 0.000 0.998 212 V HN 0.722 nan 8.190 nan 0.000 0.423 213 V N 4.990 124.989 119.914 0.142 0.000 2.901 213 V HA 0.086 4.214 4.120 0.013 0.000 0.307 213 V C 1.598 177.677 176.094 -0.025 0.000 1.084 213 V CA 1.572 63.743 62.300 -0.214 0.000 1.184 213 V CB 1.937 33.627 31.823 -0.222 0.000 0.941 213 V HN 1.168 nan 8.190 nan 0.000 0.493 214 T N 1.260 115.740 114.554 -0.123 0.000 3.023 214 T HA 0.232 4.590 4.350 0.013 0.000 0.253 214 T C 0.747 175.312 174.700 -0.225 0.000 1.038 214 T CA 0.253 62.342 62.100 -0.019 0.000 0.962 214 T CB 0.141 68.958 68.868 -0.086 0.000 1.018 214 T HN 0.478 nan 8.240 nan 0.000 0.521 215 S N -0.039 115.526 115.700 -0.226 0.000 2.617 215 S HA 0.661 5.139 4.470 0.013 0.000 0.283 215 S C 0.956 175.398 174.600 -0.264 0.000 1.189 215 S CA -0.252 57.779 58.200 -0.281 0.000 1.036 215 S CB 1.229 64.321 63.200 -0.180 0.000 1.014 215 S HN 0.601 nan 8.310 nan 0.000 0.522 216 G N 0.728 109.365 108.800 -0.272 0.000 3.873 216 G HA2 0.093 4.061 3.960 0.013 0.000 0.232 216 G HA3 0.093 4.061 3.960 0.013 0.000 0.232 216 G C 0.025 174.877 174.900 -0.080 0.000 1.097 216 G CA -0.153 44.869 45.100 -0.131 0.000 0.889 216 G HN 0.673 nan 8.290 nan 0.000 0.532 217 S N 0.448 116.090 115.700 -0.097 0.000 2.555 217 S HA 0.162 4.640 4.470 0.013 0.000 0.293 217 S C 1.458 176.040 174.600 -0.031 0.000 1.248 217 S CA -0.066 58.097 58.200 -0.061 0.000 1.096 217 S CB 0.591 63.753 63.200 -0.063 0.000 0.881 217 S HN 0.295 nan 8.310 nan 0.000 0.498 218 R N 3.350 123.840 120.500 -0.018 0.000 2.317 218 R HA 0.247 4.594 4.340 0.013 0.000 0.208 218 R C -0.245 176.053 176.300 -0.003 0.000 0.914 218 R CA 0.103 56.202 56.100 -0.003 0.000 1.060 218 R CB 0.221 30.524 30.300 0.005 0.000 1.015 218 R HN 0.498 nan 8.270 nan 0.000 0.498 219 V N 1.265 121.172 119.914 -0.011 0.000 2.405 219 V HA 0.063 4.191 4.120 0.013 0.000 0.264 219 V C -0.044 176.046 176.094 -0.007 0.000 1.048 219 V CA -0.629 61.666 62.300 -0.009 0.000 0.966 219 V CB 0.718 32.533 31.823 -0.013 0.000 1.015 219 V HN 0.231 nan 8.190 nan 0.000 0.477 220 c N 5.710 124.309 118.600 -0.002 0.000 2.281 220 c HA 0.742 5.320 4.570 0.013 0.000 0.336 220 c C 1.131 175.222 174.090 0.001 0.000 1.217 220 c CA -0.338 55.992 56.329 0.001 0.000 1.730 220 c CB -0.786 41.727 42.510 0.004 0.000 2.338 220 c HN 1.059 nan 8.230 nan 0.000 0.521 221 G N 2.197 110.997 108.800 0.001 0.000 3.211 221 G HA2 0.345 4.313 3.960 0.013 0.000 0.262 221 G HA3 0.345 4.313 3.960 0.013 0.000 0.262 221 G C -0.838 174.065 174.900 0.006 0.000 1.352 221 G CA -0.271 44.830 45.100 0.002 0.000 1.004 221 G HN 0.551 nan 8.290 nan 0.000 0.559 222 N N 1.036 119.741 118.700 0.008 0.000 2.521 222 N HA 0.297 5.045 4.740 0.013 0.000 0.236 222 N C -0.973 174.547 175.510 0.016 0.000 1.067 222 N CA 0.118 53.174 53.050 0.011 0.000 0.939 222 N CB -0.085 38.409 38.487 0.010 0.000 1.201 222 N HN 0.403 nan 8.380 nan 0.000 0.511 223 K N 2.194 122.615 120.400 0.035 0.000 2.543 223 K HA 0.418 4.745 4.320 0.013 0.000 0.255 223 K C -1.196 175.430 176.600 0.042 0.000 0.934 223 K CA -0.854 55.450 56.287 0.029 0.000 0.810 223 K CB 1.981 34.493 32.500 0.019 0.000 1.315 223 K HN 0.263 nan 8.250 nan 0.000 0.433 224 K N 1.377 121.796 120.400 0.032 0.000 2.501 224 K HA 0.460 4.788 4.320 0.013 0.000 0.252 224 K C -3.029 173.586 176.600 0.025 0.000 0.934 224 K CA -2.048 54.261 56.287 0.037 0.000 0.797 224 K CB 1.613 34.130 32.500 0.027 0.000 1.270 224 K HN 0.202 nan 8.250 nan 0.000 0.431 225 P HA 0.092 nan 4.420 nan 0.000 0.272 225 P C -0.178 177.144 177.300 0.036 0.000 1.240 225 P CA -0.460 62.662 63.100 0.037 0.000 0.791 225 P CB 0.495 32.215 31.700 0.034 0.000 0.978 226 G N 0.845 109.696 108.800 0.085 0.000 2.339 226 G HA2 0.533 4.501 3.960 0.013 0.000 0.287 226 G HA3 0.533 4.501 3.960 0.013 0.000 0.287 226 G C -0.618 174.327 174.900 0.075 0.000 1.163 226 G CA -0.508 44.633 45.100 0.068 0.000 0.872 226 G HN 0.361 nan 8.290 nan 0.000 0.464 227 I N 1.989 122.472 120.570 -0.145 0.000 2.362 227 I HA 0.329 4.507 4.170 0.013 0.000 0.289 227 I C -0.983 174.986 176.117 -0.245 0.000 0.994 227 I CA -0.731 60.529 61.300 -0.067 0.000 1.158 227 I CB 1.445 39.409 38.000 -0.060 0.000 1.315 227 I HN 0.350 nan 8.210 nan 0.000 0.451 228 Y N 2.997 123.310 120.300 0.022 0.000 2.446 228 Y HA 0.382 4.940 4.550 0.013 0.000 0.345 228 Y C 0.517 176.438 175.900 0.036 0.000 0.984 228 Y CA -1.084 57.036 58.100 0.034 0.000 1.058 228 Y CB 1.829 40.314 38.460 0.041 0.000 1.220 228 Y HN 0.376 nan 8.280 nan 0.000 0.455 229 T N 4.070 118.722 114.554 0.164 0.000 2.814 229 T HA 0.244 4.602 4.350 0.013 0.000 0.297 229 T C 0.168 174.977 174.700 0.181 0.000 0.956 229 T CA -0.560 61.613 62.100 0.122 0.000 1.123 229 T CB -0.081 68.797 68.868 0.016 0.000 0.902 229 T HN 0.352 nan 8.240 nan 0.000 0.528 230 R N 2.729 123.354 120.500 0.209 0.000 2.242 230 R HA 0.173 4.521 4.340 0.013 0.000 0.334 230 R C 1.770 178.238 176.300 0.280 0.000 1.071 230 R CA -0.359 55.861 56.100 0.200 0.000 0.922 230 R CB 0.547 30.937 30.300 0.150 0.000 1.023 230 R HN 0.611 nan 8.270 nan 0.000 0.458 231 V N 1.244 121.305 119.914 0.246 0.000 2.407 231 V HA -0.188 3.940 4.120 0.013 0.000 0.248 231 V C 2.012 178.321 176.094 0.358 0.000 1.055 231 V CA 1.937 64.410 62.300 0.288 0.000 1.049 231 V CB -0.600 31.352 31.823 0.215 0.000 0.662 231 V HN 0.783 nan 8.190 nan 0.000 0.455 232 A N 0.141 123.142 122.820 0.301 0.000 2.024 232 A HA -0.195 4.133 4.320 0.013 0.000 0.220 232 A C 2.487 180.189 177.584 0.197 0.000 1.164 232 A CA 2.158 54.357 52.037 0.269 0.000 0.643 232 A CB -0.963 18.132 19.000 0.158 0.000 0.806 232 A HN 0.659 nan 8.150 nan 0.000 0.451 233 S N -2.300 113.489 115.700 0.148 0.000 2.515 233 S HA -0.021 4.457 4.470 0.013 0.000 0.231 233 S C 0.639 175.072 174.600 -0.278 0.000 0.987 233 S CA 0.619 58.778 58.200 -0.068 0.000 0.936 233 S CB -0.311 62.809 63.200 -0.133 0.000 0.766 233 S HN 0.642 nan 8.310 nan 0.000 0.528 234 Y N 0.119 120.529 120.300 0.184 0.000 2.716 234 Y HA 0.538 5.099 4.550 0.018 0.000 0.260 234 Y C 1.593 177.661 175.900 0.280 0.000 1.141 234 Y CA -0.269 57.980 58.100 0.248 0.000 1.168 234 Y CB -0.310 38.313 38.460 0.273 0.000 1.189 234 Y HN 0.238 nan 8.280 nan 0.000 0.549 235 A N 0.776 123.816 122.820 0.368 0.000 1.892 235 A HA -0.231 4.096 4.320 0.013 0.000 0.218 235 A C 2.434 180.215 177.584 0.328 0.000 1.188 235 A CA 2.308 54.626 52.037 0.468 0.000 0.631 235 A CB -0.922 18.328 19.000 0.416 0.000 0.822 235 A HN 0.465 nan 8.150 nan 0.000 0.447 236 A N -1.678 121.283 122.820 0.235 0.000 1.883 236 A HA -0.174 4.154 4.320 0.013 0.000 0.217 236 A C 1.999 179.675 177.584 0.153 0.000 1.186 236 A CA 1.745 53.880 52.037 0.164 0.000 0.624 236 A CB -0.951 18.128 19.000 0.132 0.000 0.822 236 A HN 0.908 nan 8.150 nan 0.000 0.444 237 W N 0.664 122.007 121.300 0.071 0.000 2.354 237 W HA -0.169 4.490 4.660 -0.002 0.000 0.315 237 W C 1.808 178.288 176.519 -0.065 0.000 1.206 237 W CA 1.938 59.294 57.345 0.019 0.000 1.290 237 W CB -0.483 29.047 29.460 0.118 0.000 1.152 237 W HN 0.297 nan 8.180 nan 0.000 0.489 238 I N 0.732 121.136 120.570 -0.277 0.000 2.151 238 I HA -0.365 3.813 4.170 0.013 0.000 0.243 238 I C 2.202 178.002 176.117 -0.528 0.000 1.080 238 I CA 2.011 62.898 61.300 -0.687 0.000 1.339 238 I CB -0.762 36.780 38.000 -0.764 0.000 1.039 238 I HN -0.063 nan 8.210 nan 0.000 0.409 239 D N 0.442 120.739 120.400 -0.172 0.000 2.104 239 D HA -0.186 4.462 4.640 0.013 0.000 0.194 239 D C 2.413 178.591 176.300 -0.204 0.000 0.994 239 D CA 1.932 55.891 54.000 -0.068 0.000 0.830 239 D CB -0.291 40.550 40.800 0.069 0.000 0.959 239 D HN 0.368 nan 8.370 nan 0.000 0.452 240 S N -0.224 115.342 115.700 -0.224 0.000 2.383 240 S HA -0.144 4.334 4.470 0.013 0.000 0.229 240 S C 2.170 176.559 174.600 -0.351 0.000 1.030 240 S CA 1.328 59.392 58.200 -0.225 0.000 1.002 240 S CB -0.605 62.501 63.200 -0.157 0.000 0.829 240 S HN 0.111 nan 8.310 nan 0.000 0.467 241 V N 1.870 121.418 119.914 -0.611 0.000 2.379 241 V HA 0.031 4.159 4.120 0.013 0.000 0.245 241 V C 2.530 178.140 176.094 -0.806 0.000 1.044 241 V CA 1.410 63.270 62.300 -0.733 0.000 1.036 241 V CB -0.683 30.482 31.823 -1.097 0.000 0.664 241 V HN 0.497 nan 8.190 nan 0.000 0.453 242 L N -0.108 120.612 121.223 -0.837 0.000 2.313 242 L HA 0.139 4.487 4.340 0.013 0.000 0.214 242 L C 1.728 178.416 176.870 -0.304 0.000 1.119 242 L CA 0.544 54.911 54.840 -0.789 0.000 0.809 242 L CB -0.836 40.844 42.059 -0.633 0.000 0.933 242 L HN 0.360 nan 8.230 nan 0.000 0.449 243 A N 0.000 122.687 122.820 -0.222 0.000 2.254 243 A HA 0.000 4.328 4.320 0.013 0.000 0.244 243 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 243 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486