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 3e77_1_C DATA FIRST_RESID 8 DATA SEQUENCE TENLYFQSML PHSVLLEIQK ELLDYKGVGI SVLEMSHRSS DFAKIINNTE DATA SEQUENCE NLVRELLAVP DNYKVIFLQG GGCGQFSAVP LNLIGLKAGR CADYVVTGAW DATA SEQUENCE SAKAAEEAKK FGTINIVHPK LGSYTKIPDP STWNLNPDAS YVYYCANETV DATA SEQUENCE HGVEFDFIPD VKGAVLVCDM SSNFLSKPVD VSKFGVIFAG AQKNVGSAGV DATA SEQUENCE TVVIVRDDLL GFALRECPSV LEYKVQAGNS SLYNTPPCFS IYVMGLVLEW DATA SEQUENCE IKNNGGAAAM EKLSSIKSQT IYEIIDNSQG FYVCPVEPQN RSKMNIPFRI DATA SEQUENCE GNAKGDDALE KRFLDKALEL NMLSLKGHRS VGGIRASLYN AVTIEDVQKL DATA SEQUENCE AAFMKKFLEM HQ 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.691 174.700 -0.015 0.000 1.109 8 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 8 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 9 E N 2.033 122.219 120.200 -0.023 0.000 2.259 9 E HA 0.317 4.665 4.350 -0.004 0.000 0.281 9 E C -0.959 175.613 176.600 -0.048 0.000 1.037 9 E CA -0.471 55.912 56.400 -0.028 0.000 0.854 9 E CB 0.420 30.099 29.700 -0.036 0.000 1.051 9 E HN 0.204 nan 8.360 nan 0.000 0.409 10 N N 3.765 122.440 118.700 -0.040 0.000 2.479 10 N HA 0.277 5.015 4.740 -0.004 0.000 0.285 10 N C -1.081 174.345 175.510 -0.140 0.000 1.075 10 N CA -0.403 52.573 53.050 -0.124 0.000 0.967 10 N CB 0.980 39.394 38.487 -0.122 0.000 1.137 10 N HN 0.345 nan 8.380 nan 0.000 0.472 11 L N 3.134 124.205 121.223 -0.252 0.000 2.294 11 L HA 0.365 4.703 4.340 -0.004 0.000 0.283 11 L C -0.832 175.786 176.870 -0.421 0.000 1.015 11 L CA -0.501 54.163 54.840 -0.292 0.000 0.831 11 L CB 0.195 42.094 42.059 -0.266 0.000 1.217 11 L HN 0.406 nan 8.230 nan 0.000 0.420 12 Y N 3.073 123.184 120.300 -0.315 0.000 2.404 12 Y HA 0.381 4.928 4.550 -0.004 0.000 0.344 12 Y C -0.148 175.548 175.900 -0.340 0.000 0.970 12 Y CA -0.280 57.696 58.100 -0.206 0.000 1.180 12 Y CB 0.650 39.054 38.460 -0.093 0.000 1.138 12 Y HN 0.377 nan 8.280 nan 0.000 0.510 13 F N 4.145 124.174 119.950 0.131 0.000 2.605 13 F HA 0.259 4.784 4.527 -0.004 0.000 0.352 13 F C 0.419 176.301 175.800 0.137 0.000 1.236 13 F CA -0.297 57.761 58.000 0.097 0.000 1.267 13 F CB -0.181 38.840 39.000 0.035 0.000 1.632 13 F HN 0.492 nan 8.300 nan 0.000 0.639 14 Q N -0.788 119.185 119.800 0.288 0.000 2.832 14 Q HA 0.449 4.787 4.340 -0.004 0.000 0.322 14 Q C -1.210 175.028 176.000 0.397 0.000 0.842 14 Q CA -1.280 54.745 55.803 0.371 0.000 0.780 14 Q CB 1.131 30.024 28.738 0.259 0.000 1.411 14 Q HN 0.192 nan 8.270 nan 0.000 0.490 15 S N 1.312 117.149 115.700 0.227 0.000 2.533 15 S HA 0.545 5.013 4.470 -0.004 0.000 0.282 15 S C 0.028 174.589 174.600 -0.064 0.000 1.304 15 S CA -0.317 57.838 58.200 -0.075 0.000 1.063 15 S CB 0.112 63.062 63.200 -0.416 0.000 0.881 15 S HN 0.472 nan 8.310 nan 0.000 0.493 16 M N 2.029 121.586 119.600 -0.072 0.000 2.631 16 M HA 0.502 4.980 4.480 -0.004 0.000 0.288 16 M C -0.963 175.237 176.300 -0.166 0.000 1.260 16 M CA -0.686 54.547 55.300 -0.112 0.000 0.842 16 M CB 1.533 34.084 32.600 -0.081 0.000 1.743 16 M HN 0.590 nan 8.290 nan 0.000 0.461 17 L N 2.253 123.363 121.223 -0.188 0.000 2.309 17 L HA 0.466 4.804 4.340 -0.004 0.000 0.282 17 L C -2.018 174.671 176.870 -0.303 0.000 1.036 17 L CA -1.732 52.954 54.840 -0.257 0.000 0.806 17 L CB 1.250 43.177 42.059 -0.220 0.000 1.220 17 L HN 0.334 nan 8.230 nan 0.000 0.429 18 P HA -0.072 nan 4.420 nan 0.000 0.264 18 P C 0.446 177.574 177.300 -0.287 0.000 1.183 18 P CA 0.062 62.815 63.100 -0.578 0.000 0.763 18 P CB 0.367 31.262 31.700 -1.341 0.000 0.807 19 H N 2.342 121.290 119.070 -0.203 0.000 2.422 19 H HA -0.138 4.416 4.556 -0.004 0.000 0.298 19 H C 1.531 176.813 175.328 -0.077 0.000 1.098 19 H CA 2.277 58.260 56.048 -0.109 0.000 1.315 19 H CB 0.142 29.872 29.762 -0.053 0.000 1.382 19 H HN 0.448 nan 8.280 nan 0.000 0.523 20 S N -0.351 115.322 115.700 -0.044 0.000 2.428 20 S HA -0.063 4.404 4.470 -0.004 0.000 0.230 20 S C 2.302 176.843 174.600 -0.099 0.000 1.014 20 S CA 0.949 59.131 58.200 -0.031 0.000 0.957 20 S CB -0.636 62.632 63.200 0.113 0.000 0.784 20 S HN 0.161 nan 8.310 nan 0.000 0.499 21 V N 2.075 121.889 119.914 -0.165 0.000 2.358 21 V HA -0.071 4.046 4.120 -0.004 0.000 0.246 21 V C 2.516 178.498 176.094 -0.186 0.000 1.047 21 V CA 1.545 63.736 62.300 -0.183 0.000 1.035 21 V CB -0.847 30.820 31.823 -0.260 0.000 0.658 21 V HN 0.430 nan 8.190 nan 0.000 0.452 22 L N -0.768 120.320 121.223 -0.225 0.000 2.083 22 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 22 L C 2.392 179.151 176.870 -0.185 0.000 1.083 22 L CA 1.464 56.182 54.840 -0.203 0.000 0.752 22 L CB -0.393 41.519 42.059 -0.246 0.000 0.899 22 L HN 0.308 nan 8.230 nan 0.000 0.433 23 L N -0.807 120.262 121.223 -0.257 0.000 2.046 23 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 23 L C 2.584 179.415 176.870 -0.065 0.000 1.077 23 L CA 1.289 56.025 54.840 -0.174 0.000 0.747 23 L CB -0.441 41.514 42.059 -0.173 0.000 0.896 23 L HN 0.330 nan 8.230 nan 0.000 0.432 24 E N 0.522 120.693 120.200 -0.050 0.000 2.072 24 E HA -0.177 4.171 4.350 -0.004 0.000 0.190 24 E C 2.332 178.976 176.600 0.074 0.000 0.982 24 E CA 0.853 57.259 56.400 0.010 0.000 0.803 24 E CB 0.052 29.760 29.700 0.013 0.000 0.755 24 E HN 0.460 nan 8.360 nan 0.000 0.453 25 I N 1.046 121.648 120.570 0.054 0.000 2.194 25 I HA -0.341 3.826 4.170 -0.004 0.000 0.246 25 I C 2.796 179.019 176.117 0.177 0.000 1.093 25 I CA 1.349 62.754 61.300 0.175 0.000 1.355 25 I CB -0.332 37.740 38.000 0.120 0.000 1.046 25 I HN 0.206 nan 8.210 nan 0.000 0.413 26 Q N 1.202 121.050 119.800 0.079 0.000 2.046 26 Q HA -0.241 4.096 4.340 -0.004 0.000 0.200 26 Q C 2.373 178.408 176.000 0.059 0.000 0.975 26 Q CA 1.453 57.291 55.803 0.059 0.000 0.836 26 Q CB -0.028 28.717 28.738 0.010 0.000 0.896 26 Q HN 0.250 nan 8.270 nan 0.000 0.428 27 K N 0.544 120.970 120.400 0.045 0.000 2.074 27 K HA -0.205 4.112 4.320 -0.004 0.000 0.209 27 K C 1.048 177.676 176.600 0.048 0.000 1.048 27 K CA 1.710 58.018 56.287 0.035 0.000 0.926 27 K CB 0.055 32.567 32.500 0.021 0.000 0.713 27 K HN 0.313 nan 8.250 nan 0.000 0.444 28 E N 0.106 120.358 120.200 0.088 0.000 2.476 28 E HA -0.011 4.336 4.350 -0.004 0.000 0.196 28 E C 1.283 177.966 176.600 0.139 0.000 1.029 28 E CA -0.307 56.149 56.400 0.094 0.000 0.896 28 E CB 0.245 30.005 29.700 0.100 0.000 1.012 28 E HN 0.065 nan 8.360 nan 0.000 0.475 29 L N 0.595 121.900 121.223 0.137 0.000 2.127 29 L HA -0.167 4.170 4.340 -0.004 0.000 0.211 29 L C 1.639 178.554 176.870 0.076 0.000 1.089 29 L CA 1.673 56.594 54.840 0.135 0.000 0.757 29 L CB 0.060 42.182 42.059 0.105 0.000 0.899 29 L HN 0.208 nan 8.230 nan 0.000 0.434 30 L N -1.923 119.331 121.223 0.053 0.000 2.463 30 L HA 0.182 4.520 4.340 -0.004 0.000 0.219 30 L C 0.044 176.934 176.870 0.034 0.000 1.088 30 L CA 0.178 55.035 54.840 0.029 0.000 0.849 30 L CB 0.019 42.087 42.059 0.015 0.000 1.012 30 L HN 0.174 nan 8.230 nan 0.000 0.468 31 D N -0.491 119.938 120.400 0.049 0.000 2.411 31 D HA 0.026 4.663 4.640 -0.004 0.000 0.239 31 D C -1.145 175.194 176.300 0.065 0.000 1.307 31 D CA -0.513 53.516 54.000 0.049 0.000 0.930 31 D CB 0.559 41.371 40.800 0.020 0.000 1.395 31 D HN 0.008 nan 8.370 nan 0.000 0.536 32 Y N 3.952 124.234 120.300 -0.029 0.000 2.754 32 Y HA 0.110 4.658 4.550 -0.004 0.000 0.349 32 Y C 0.757 176.641 175.900 -0.027 0.000 1.179 32 Y CA 0.416 58.489 58.100 -0.046 0.000 1.538 32 Y CB 0.154 38.549 38.460 -0.109 0.000 1.200 32 Y HN 0.382 nan 8.280 nan 0.000 0.522 33 K N 5.083 125.179 120.400 -0.507 0.000 3.490 33 K HA -0.246 4.072 4.320 -0.004 0.000 0.273 33 K C 1.034 177.538 176.600 -0.160 0.000 0.916 33 K CA 0.863 56.907 56.287 -0.405 0.000 0.718 33 K CB -1.493 30.625 32.500 -0.637 0.000 1.477 33 K HN 1.233 nan 8.250 nan 0.000 0.452 34 G N -1.074 107.677 108.800 -0.082 0.000 2.196 34 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.268 34 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.268 34 G C 0.809 175.709 174.900 -0.000 0.000 0.975 34 G CA 0.366 45.447 45.100 -0.032 0.000 0.648 34 G HN 0.362 nan 8.290 nan 0.000 0.538 35 V N 0.395 120.325 119.914 0.027 0.000 2.913 35 V HA 0.293 4.410 4.120 -0.004 0.000 0.260 35 V C 2.405 178.527 176.094 0.045 0.000 1.098 35 V CA 2.290 64.627 62.300 0.062 0.000 1.121 35 V CB -0.580 31.333 31.823 0.149 0.000 0.714 35 V HN 2.062 nan 8.190 nan 0.000 0.487 36 G N 0.270 109.091 108.800 0.035 0.000 2.137 36 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.237 36 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.237 36 G C -0.108 174.806 174.900 0.023 0.000 1.002 36 G CA 0.400 45.514 45.100 0.022 0.000 0.702 36 G HN 0.546 nan 8.290 nan 0.000 0.515 37 I N -0.419 120.174 120.570 0.038 0.000 2.785 37 I HA 0.565 4.732 4.170 -0.004 0.000 0.293 37 I C 0.023 176.163 176.117 0.038 0.000 1.446 37 I CA -0.455 60.859 61.300 0.023 0.000 1.028 37 I CB 1.760 39.765 38.000 0.008 0.000 1.349 37 I HN 0.215 nan 8.210 nan 0.000 0.438 38 S N 3.470 119.176 115.700 0.011 0.000 2.593 38 S HA 0.242 4.710 4.470 -0.004 0.000 0.269 38 S C 1.023 175.600 174.600 -0.037 0.000 1.334 38 S CA -0.363 57.843 58.200 0.011 0.000 1.015 38 S CB 1.533 64.723 63.200 -0.016 0.000 0.912 38 S HN 0.462 nan 8.310 nan 0.000 0.541 39 V N 4.940 124.814 119.914 -0.066 0.000 2.594 39 V HA -0.135 3.982 4.120 -0.004 0.000 0.253 39 V C 2.113 178.196 176.094 -0.018 0.000 1.069 39 V CA 1.630 63.835 62.300 -0.159 0.000 1.082 39 V CB -0.836 30.768 31.823 -0.365 0.000 0.680 39 V HN 0.789 nan 8.190 nan 0.000 0.469 40 L N -0.349 120.861 121.223 -0.021 0.000 2.265 40 L HA -0.145 4.193 4.340 -0.004 0.000 0.215 40 L C 2.251 179.058 176.870 -0.105 0.000 1.117 40 L CA 1.507 56.274 54.840 -0.121 0.000 0.782 40 L CB -0.386 41.520 42.059 -0.255 0.000 0.914 40 L HN 0.408 nan 8.230 nan 0.000 0.441 41 E N -1.039 119.109 120.200 -0.087 0.000 2.473 41 E HA 0.086 4.433 4.350 -0.004 0.000 0.204 41 E C 0.737 177.287 176.600 -0.083 0.000 0.994 41 E CA -0.303 56.050 56.400 -0.078 0.000 0.945 41 E CB 0.455 30.119 29.700 -0.060 0.000 0.990 41 E HN 0.298 nan 8.360 nan 0.000 0.493 42 M N 2.161 121.701 119.600 -0.100 0.000 2.269 42 M HA 0.004 4.481 4.480 -0.004 0.000 0.350 42 M C 0.197 176.413 176.300 -0.140 0.000 1.429 42 M CA 0.279 55.515 55.300 -0.108 0.000 1.063 42 M CB 0.658 33.179 32.600 -0.132 0.000 1.841 42 M HN -0.111 nan 8.290 nan 0.000 0.455 43 S N 2.511 118.148 115.700 -0.104 0.000 2.549 43 S HA -0.012 4.456 4.470 -0.004 0.000 0.286 43 S C 0.952 175.455 174.600 -0.162 0.000 1.314 43 S CA -0.153 57.970 58.200 -0.127 0.000 1.062 43 S CB 0.330 63.458 63.200 -0.120 0.000 0.865 43 S HN 0.869 nan 8.310 nan 0.000 0.498 44 H N 4.113 123.044 119.070 -0.232 0.000 2.495 44 H HA 0.191 4.744 4.556 -0.004 0.000 0.287 44 H C 1.698 177.116 175.328 0.150 0.000 1.033 44 H CA 0.777 56.683 56.048 -0.236 0.000 1.307 44 H CB 0.052 29.651 29.762 -0.272 0.000 1.401 44 H HN 0.500 nan 8.280 nan 0.000 0.555 45 R N 1.415 121.645 120.500 -0.449 0.000 2.236 45 R HA 0.024 4.362 4.340 -0.004 0.000 0.208 45 R C 0.851 177.122 176.300 -0.048 0.000 1.036 45 R CA 0.699 56.656 56.100 -0.238 0.000 1.001 45 R CB -0.243 29.867 30.300 -0.317 0.000 0.896 45 R HN 0.498 nan 8.270 nan 0.000 0.464 46 S N 0.762 116.461 115.700 -0.002 0.000 2.579 46 S HA -0.007 4.461 4.470 -0.004 0.000 0.275 46 S C 1.475 176.118 174.600 0.071 0.000 1.345 46 S CA 0.022 58.241 58.200 0.032 0.000 1.031 46 S CB 1.613 64.831 63.200 0.030 0.000 0.892 46 S HN 0.285 nan 8.310 nan 0.000 0.529 47 S N 0.954 116.677 115.700 0.038 0.000 2.402 47 S HA -0.156 4.312 4.470 -0.004 0.000 0.229 47 S C 1.177 175.798 174.600 0.035 0.000 1.021 47 S CA 1.163 59.381 58.200 0.030 0.000 0.974 47 S CB -0.762 62.450 63.200 0.019 0.000 0.800 47 S HN 0.794 nan 8.310 nan 0.000 0.484 48 D N 0.311 120.743 120.400 0.052 0.000 2.144 48 D HA -0.067 4.571 4.640 -0.004 0.000 0.199 48 D C 1.557 177.881 176.300 0.040 0.000 0.984 48 D CA 1.208 55.240 54.000 0.055 0.000 0.834 48 D CB -0.246 40.587 40.800 0.054 0.000 0.955 48 D HN 0.533 nan 8.370 nan 0.000 0.465 49 F N 1.921 121.829 119.950 -0.070 0.000 2.149 49 F HA 0.041 4.566 4.527 -0.004 0.000 0.294 49 F C 2.293 178.077 175.800 -0.026 0.000 1.095 49 F CA 1.017 58.972 58.000 -0.076 0.000 1.276 49 F CB -0.524 38.443 39.000 -0.055 0.000 1.023 49 F HN -0.108 nan 8.300 nan 0.000 0.480 50 A N 0.805 123.527 122.820 -0.164 0.000 1.923 50 A HA -0.402 3.916 4.320 -0.004 0.000 0.222 50 A C 2.402 179.845 177.584 -0.236 0.000 1.258 50 A CA 2.637 54.555 52.037 -0.198 0.000 0.670 50 A CB -1.244 17.726 19.000 -0.049 0.000 0.834 50 A HN 0.502 nan 8.150 nan 0.000 0.470 51 K N -0.759 119.553 120.400 -0.147 0.000 2.025 51 K HA -0.077 4.241 4.320 -0.004 0.000 0.207 51 K C 1.977 178.498 176.600 -0.131 0.000 1.049 51 K CA 1.529 57.761 56.287 -0.091 0.000 0.933 51 K CB -0.315 32.176 32.500 -0.014 0.000 0.714 51 K HN 0.581 nan 8.250 nan 0.000 0.438 52 I N 1.035 121.484 120.570 -0.201 0.000 2.163 52 I HA -0.313 3.854 4.170 -0.004 0.000 0.243 52 I C 2.512 178.463 176.117 -0.276 0.000 1.085 52 I CA 1.170 62.359 61.300 -0.186 0.000 1.347 52 I CB -0.237 37.675 38.000 -0.148 0.000 1.044 52 I HN 0.266 nan 8.210 nan 0.000 0.408 53 I N 0.627 120.866 120.570 -0.551 0.000 2.179 53 I HA -0.323 3.845 4.170 -0.004 0.000 0.242 53 I C 2.399 178.465 176.117 -0.086 0.000 1.088 53 I CA 1.626 62.704 61.300 -0.369 0.000 1.357 53 I CB -0.337 37.388 38.000 -0.458 0.000 1.051 53 I HN 0.275 nan 8.210 nan 0.000 0.409 54 N N 0.914 119.552 118.700 -0.103 0.000 2.036 54 N HA -0.301 4.436 4.740 -0.004 0.000 0.195 54 N C 1.699 177.217 175.510 0.013 0.000 1.037 54 N CA 2.173 55.213 53.050 -0.018 0.000 0.855 54 N CB -0.430 38.036 38.487 -0.035 0.000 1.033 54 N HN 0.422 nan 8.380 nan 0.000 0.423 55 N N 0.244 118.936 118.700 -0.013 0.000 2.036 55 N HA -0.119 4.619 4.740 -0.004 0.000 0.195 55 N C 1.566 177.096 175.510 0.033 0.000 1.037 55 N CA 2.049 55.106 53.050 0.011 0.000 0.855 55 N CB -0.347 38.146 38.487 0.010 0.000 1.033 55 N HN 0.125 nan 8.380 nan 0.000 0.423 56 T N 0.074 114.637 114.554 0.014 0.000 2.674 56 T HA -0.181 4.167 4.350 -0.004 0.000 0.265 56 T C 1.605 176.432 174.700 0.213 0.000 1.039 56 T CA 1.465 63.585 62.100 0.035 0.000 1.150 56 T CB -0.479 68.285 68.868 -0.172 0.000 0.864 56 T HN 0.431 nan 8.240 nan 0.000 0.427 57 E N 1.020 121.427 120.200 0.345 0.000 2.070 57 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 57 E C 2.075 178.760 176.600 0.143 0.000 1.004 57 E CA 1.406 57.995 56.400 0.314 0.000 0.805 57 E CB -0.099 29.717 29.700 0.194 0.000 0.744 57 E HN 0.287 nan 8.360 nan 0.000 0.451 58 N N 0.458 119.217 118.700 0.097 0.000 2.084 58 N HA -0.149 4.589 4.740 -0.004 0.000 0.190 58 N C 1.987 177.529 175.510 0.053 0.000 1.030 58 N CA 1.002 54.087 53.050 0.058 0.000 0.849 58 N CB -0.367 38.144 38.487 0.039 0.000 1.012 58 N HN 0.214 nan 8.380 nan 0.000 0.423 59 L N 0.047 121.307 121.223 0.062 0.000 2.127 59 L HA -0.138 4.200 4.340 -0.004 0.000 0.211 59 L C 2.156 179.061 176.870 0.058 0.000 1.089 59 L CA 0.590 55.460 54.840 0.050 0.000 0.757 59 L CB -0.353 41.736 42.059 0.049 0.000 0.899 59 L HN -0.004 nan 8.230 nan 0.000 0.434 60 V N -0.216 119.759 119.914 0.102 0.000 2.237 60 V HA -0.295 3.822 4.120 -0.004 0.000 0.245 60 V C 2.607 178.728 176.094 0.045 0.000 1.046 60 V CA 1.830 64.198 62.300 0.113 0.000 1.007 60 V CB -0.550 31.386 31.823 0.187 0.000 0.638 60 V HN 0.406 nan 8.190 nan 0.000 0.445 61 R N -0.305 120.218 120.500 0.038 0.000 2.119 61 R HA -0.265 4.073 4.340 -0.004 0.000 0.246 61 R C 2.374 178.670 176.300 -0.007 0.000 1.146 61 R CA 2.154 58.259 56.100 0.008 0.000 0.962 61 R CB -0.388 29.922 30.300 0.016 0.000 0.863 61 R HN 0.665 nan 8.270 nan 0.000 0.442 62 E N 0.848 121.049 120.200 0.001 0.000 2.046 62 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 62 E C 2.043 178.627 176.600 -0.027 0.000 0.982 62 E CA 0.752 57.146 56.400 -0.009 0.000 0.800 62 E CB 0.060 29.759 29.700 -0.002 0.000 0.756 62 E HN 0.266 nan 8.360 nan 0.000 0.449 63 L N 0.536 121.741 121.223 -0.030 0.000 2.141 63 L HA -0.110 4.228 4.340 -0.004 0.000 0.209 63 L C 2.159 178.973 176.870 -0.094 0.000 1.094 63 L CA 0.688 55.493 54.840 -0.058 0.000 0.763 63 L CB -0.029 41.995 42.059 -0.058 0.000 0.908 63 L HN 0.226 nan 8.230 nan 0.000 0.437 64 L N -0.381 120.780 121.223 -0.103 0.000 2.640 64 L HA 0.270 4.608 4.340 -0.004 0.000 0.230 64 L C 1.057 177.871 176.870 -0.093 0.000 1.123 64 L CA -0.143 54.619 54.840 -0.130 0.000 0.900 64 L CB -0.028 41.921 42.059 -0.182 0.000 1.146 64 L HN 0.247 nan 8.230 nan 0.000 0.484 65 A N 0.341 123.121 122.820 -0.066 0.000 2.560 65 A HA -0.164 4.154 4.320 -0.004 0.000 0.299 65 A C 0.359 177.902 177.584 -0.068 0.000 1.484 65 A CA 0.166 52.173 52.037 -0.051 0.000 0.749 65 A CB -2.325 16.650 19.000 -0.042 0.000 1.072 65 A HN 0.086 nan 8.150 nan 0.000 0.426 66 V N 1.815 121.684 119.914 -0.074 0.000 2.485 66 V HA 0.215 4.333 4.120 -0.004 0.000 0.287 66 V C -1.041 175.027 176.094 -0.044 0.000 1.022 66 V CA -0.274 61.962 62.300 -0.107 0.000 1.067 66 V CB 0.282 32.062 31.823 -0.073 0.000 0.967 66 V HN 0.620 nan 8.190 nan 0.000 0.479 67 P HA 0.151 nan 4.420 nan 0.000 0.271 67 P C 0.226 177.617 177.300 0.153 0.000 1.244 67 P CA -0.323 62.824 63.100 0.079 0.000 0.793 67 P CB 0.584 32.373 31.700 0.150 0.000 0.984 68 D N -0.256 120.217 120.400 0.121 0.000 2.317 68 D HA -0.099 4.539 4.640 -0.004 0.000 0.211 68 D C 1.080 177.442 176.300 0.104 0.000 0.966 68 D CA 0.818 54.875 54.000 0.095 0.000 0.876 68 D CB -0.555 40.279 40.800 0.056 0.000 0.927 68 D HN 0.454 nan 8.370 nan 0.000 0.519 69 N N -0.023 118.761 118.700 0.141 0.000 2.362 69 N HA -0.123 4.615 4.740 -0.004 0.000 0.204 69 N C -0.586 174.874 175.510 -0.083 0.000 1.166 69 N CA -0.077 52.989 53.050 0.028 0.000 0.831 69 N CB -0.268 38.213 38.487 -0.010 0.000 1.008 69 N HN 0.167 nan 8.380 nan 0.000 0.472 70 Y N 0.414 120.715 120.300 0.001 0.000 2.393 70 Y HA 0.379 4.927 4.550 -0.004 0.000 0.341 70 Y C 0.453 176.332 175.900 -0.035 0.000 0.988 70 Y CA -1.066 57.027 58.100 -0.011 0.000 1.078 70 Y CB 1.718 40.174 38.460 -0.006 0.000 1.203 70 Y HN -0.287 nan 8.280 nan 0.000 0.453 71 K N 2.325 122.762 120.400 0.062 0.000 2.143 71 K HA 0.517 4.834 4.320 -0.004 0.000 0.272 71 K C -1.097 175.473 176.600 -0.050 0.000 1.001 71 K CA -0.630 55.651 56.287 -0.010 0.000 0.915 71 K CB 2.019 34.491 32.500 -0.046 0.000 1.047 71 K HN 0.367 nan 8.250 nan 0.000 0.458 72 V N 5.317 125.160 119.914 -0.118 0.000 2.378 72 V HA 0.449 4.567 4.120 -0.004 0.000 0.288 72 V C -0.030 175.797 176.094 -0.445 0.000 1.016 72 V CA -0.748 61.410 62.300 -0.236 0.000 0.840 72 V CB 0.909 32.622 31.823 -0.183 0.000 0.994 72 V HN 0.617 nan 8.190 nan 0.000 0.431 73 I N 0.839 121.086 120.570 -0.538 0.000 2.934 73 I HA 0.706 4.874 4.170 -0.004 0.000 0.306 73 I C -1.532 174.172 176.117 -0.689 0.000 1.110 73 I CA -0.878 60.062 61.300 -0.601 0.000 1.019 73 I CB 2.588 40.435 38.000 -0.254 0.000 1.227 73 I HN 0.300 nan 8.210 nan 0.000 0.434 74 F N 4.338 124.281 119.950 -0.011 0.000 2.375 74 F HA 0.645 5.169 4.527 -0.004 0.000 0.361 74 F C -0.260 175.539 175.800 -0.001 0.000 1.117 74 F CA -0.619 57.372 58.000 -0.016 0.000 1.037 74 F CB 1.264 40.269 39.000 0.009 0.000 1.192 74 F HN 0.183 nan 8.300 nan 0.000 0.452 75 L N 2.549 123.844 121.223 0.120 0.000 2.334 75 L HA 0.533 4.871 4.340 -0.004 0.000 0.270 75 L C 0.094 176.995 176.870 0.050 0.000 1.018 75 L CA -1.138 53.747 54.840 0.076 0.000 0.811 75 L CB 1.491 43.576 42.059 0.043 0.000 1.271 75 L HN 0.536 nan 8.230 nan 0.000 0.443 76 Q N -0.105 119.712 119.800 0.030 0.000 2.318 76 Q HA 0.441 4.779 4.340 -0.004 0.000 0.222 76 Q C 0.706 176.689 176.000 -0.029 0.000 1.003 76 Q CA 0.500 56.302 55.803 -0.001 0.000 0.936 76 Q CB 1.069 29.806 28.738 -0.002 0.000 1.204 76 Q HN 0.922 nan 8.270 nan 0.000 0.524 77 G N -0.885 107.888 108.800 -0.045 0.000 2.481 77 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.200 77 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.200 77 G C 0.420 175.260 174.900 -0.100 0.000 1.012 77 G CA -0.185 44.874 45.100 -0.068 0.000 0.676 77 G HN 1.300 nan 8.290 nan 0.000 0.488 78 G N -0.809 107.929 108.800 -0.105 0.000 2.782 78 G HA2 0.301 4.259 3.960 -0.004 0.000 0.228 78 G HA3 0.301 4.259 3.960 -0.004 0.000 0.228 78 G C 1.536 176.319 174.900 -0.195 0.000 1.372 78 G CA 0.838 45.857 45.100 -0.136 0.000 0.862 78 G HN 1.848 nan 8.290 nan 0.000 0.547 79 G N -0.903 107.770 108.800 -0.212 0.000 2.574 79 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.220 79 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.220 79 G C 2.116 176.597 174.900 -0.699 0.000 1.173 79 G CA 2.763 47.724 45.100 -0.233 0.000 0.772 79 G HN 1.599 nan 8.290 nan 0.000 0.585 80 C N 0.933 119.741 119.300 -0.820 0.000 2.425 80 C HA 0.110 4.568 4.460 -0.004 0.000 0.277 80 C C 3.215 177.939 174.990 -0.442 0.000 1.280 80 C CA 0.246 58.685 59.018 -0.965 0.000 1.744 80 C CB -1.374 26.151 27.740 -0.359 0.000 1.989 80 C HN 0.523 nan 8.230 nan 0.000 0.491 81 G N -0.095 108.530 108.800 -0.291 0.000 2.485 81 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.221 81 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.221 81 G C 1.658 176.442 174.900 -0.193 0.000 1.115 81 G CA 0.833 45.829 45.100 -0.173 0.000 0.751 81 G HN 0.573 nan 8.290 nan 0.000 0.567 82 Q N -0.589 119.008 119.800 -0.339 0.000 2.408 82 Q HA 0.144 4.482 4.340 -0.004 0.000 0.205 82 Q C 2.024 177.956 176.000 -0.113 0.000 0.919 82 Q CA -0.013 55.530 55.803 -0.432 0.000 0.932 82 Q CB -0.127 27.891 28.738 -1.200 0.000 1.058 82 Q HN 0.508 nan 8.270 nan 0.000 0.517 83 F N 0.446 120.338 119.950 -0.096 0.000 2.333 83 F HA -0.038 4.486 4.527 -0.005 0.000 0.300 83 F C 2.124 177.958 175.800 0.056 0.000 1.083 83 F CA 0.495 58.529 58.000 0.056 0.000 1.395 83 F CB -0.407 38.671 39.000 0.131 0.000 1.056 83 F HN -0.042 nan 8.300 nan 0.000 0.529 84 S N -0.895 114.909 115.700 0.174 0.000 2.499 84 S HA 0.236 4.704 4.470 -0.004 0.000 0.225 84 S C 2.198 176.649 174.600 -0.248 0.000 1.050 84 S CA 0.510 58.733 58.200 0.038 0.000 0.928 84 S CB 0.033 63.295 63.200 0.104 0.000 0.803 84 S HN 0.239 nan 8.310 nan 0.000 0.506 85 A N 1.142 123.846 122.820 -0.192 0.000 1.930 85 A HA 0.087 4.405 4.320 -0.004 0.000 0.215 85 A C 2.147 179.549 177.584 -0.303 0.000 1.176 85 A CA 0.874 52.735 52.037 -0.294 0.000 0.632 85 A CB -0.744 18.124 19.000 -0.220 0.000 0.819 85 A HN 0.283 nan 8.150 nan 0.000 0.445 86 V N 0.897 120.741 119.914 -0.117 0.000 2.219 86 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 86 V C -0.062 175.934 176.094 -0.164 0.000 1.053 86 V CA 2.812 65.074 62.300 -0.063 0.000 1.009 86 V CB -1.580 30.295 31.823 0.087 0.000 0.636 86 V HN 0.369 nan 8.190 nan 0.000 0.445 87 P HA -0.146 nan 4.420 nan 0.000 0.215 87 P C 1.967 179.140 177.300 -0.211 0.000 1.157 87 P CA 1.501 64.609 63.100 0.014 0.000 0.868 87 P CB -0.104 31.647 31.700 0.085 0.000 0.788 88 L N -1.111 119.815 121.223 -0.496 0.000 2.131 88 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 88 L C 2.105 178.792 176.870 -0.304 0.000 1.092 88 L CA 1.330 55.880 54.840 -0.483 0.000 0.759 88 L CB -0.620 41.095 42.059 -0.572 0.000 0.903 88 L HN 0.055 nan 8.230 nan 0.000 0.435 89 N N -0.895 117.602 118.700 -0.339 0.000 2.395 89 N HA 0.058 4.796 4.740 -0.004 0.000 0.175 89 N C 1.643 177.109 175.510 -0.074 0.000 1.029 89 N CA 0.915 53.791 53.050 -0.290 0.000 0.897 89 N CB 0.577 38.688 38.487 -0.626 0.000 0.991 89 N HN 0.327 nan 8.380 nan 0.000 0.441 90 L N -0.352 120.828 121.223 -0.072 0.000 2.653 90 L HA 0.277 4.615 4.340 -0.004 0.000 0.230 90 L C 1.922 178.869 176.870 0.128 0.000 1.055 90 L CA 0.059 54.893 54.840 -0.009 0.000 0.880 90 L CB 0.322 42.256 42.059 -0.208 0.000 1.195 90 L HN -0.085 nan 8.230 nan 0.000 0.492 91 I N 1.065 121.757 120.570 0.204 0.000 2.530 91 I HA -0.209 3.959 4.170 -0.004 0.000 0.257 91 I C 2.024 178.230 176.117 0.149 0.000 1.179 91 I CA 1.420 62.884 61.300 0.274 0.000 1.440 91 I CB 0.063 38.228 38.000 0.275 0.000 1.087 91 I HN 0.258 nan 8.210 nan 0.000 0.440 92 G N -0.060 108.806 108.800 0.110 0.000 2.848 92 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.208 92 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.208 92 G C 1.527 176.459 174.900 0.055 0.000 1.152 92 G CA -0.118 45.042 45.100 0.100 0.000 0.789 92 G HN 0.374 nan 8.290 nan 0.000 0.531 93 L N -1.127 120.060 121.223 -0.059 0.000 2.129 93 L HA 0.036 4.373 4.340 -0.004 0.000 0.212 93 L C 0.929 177.671 176.870 -0.213 0.000 1.087 93 L CA 1.268 55.897 54.840 -0.351 0.000 0.757 93 L CB 0.018 41.888 42.059 -0.315 0.000 0.896 93 L HN 0.089 nan 8.230 nan 0.000 0.434 94 K N -2.943 117.420 120.400 -0.062 0.000 2.464 94 K HA 0.367 4.684 4.320 -0.004 0.000 0.253 94 K C 0.611 177.219 176.600 0.014 0.000 0.933 94 K CA 0.078 56.351 56.287 -0.024 0.000 0.801 94 K CB 1.812 34.301 32.500 -0.018 0.000 1.271 94 K HN -0.153 nan 8.250 nan 0.000 0.430 95 A N 2.036 124.868 122.820 0.020 0.000 1.940 95 A HA -0.208 4.110 4.320 -0.004 0.000 0.221 95 A C 1.909 179.510 177.584 0.030 0.000 1.190 95 A CA 2.510 54.565 52.037 0.030 0.000 0.647 95 A CB -1.201 17.814 19.000 0.026 0.000 0.821 95 A HN 0.960 nan 8.150 nan 0.000 0.457 96 G N -1.745 107.068 108.800 0.023 0.000 2.501 96 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.220 96 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.220 96 G C 0.806 175.723 174.900 0.028 0.000 1.114 96 G CA 0.530 45.642 45.100 0.021 0.000 0.757 96 G HN 0.587 nan 8.290 nan 0.000 0.559 97 R N -1.424 119.101 120.500 0.040 0.000 3.205 97 R HA -0.160 4.178 4.340 -0.004 0.000 0.249 97 R C -0.696 175.635 176.300 0.052 0.000 0.937 97 R CA 0.725 56.862 56.100 0.061 0.000 0.641 97 R CB -2.705 27.636 30.300 0.069 0.000 1.114 97 R HN 0.423 nan 8.270 nan 0.000 0.451 98 C N -0.547 118.772 119.300 0.032 0.000 2.707 98 C HA 0.949 5.407 4.460 -0.004 0.000 0.313 98 C C 0.504 175.454 174.990 -0.068 0.000 1.209 98 C CA -0.551 58.465 59.018 -0.003 0.000 1.635 98 C CB 2.154 29.888 27.740 -0.011 0.000 2.206 98 C HN 0.696 nan 8.230 nan 0.000 0.485 99 A N 0.930 123.678 122.820 -0.119 0.000 2.515 99 A HA 0.790 5.108 4.320 -0.004 0.000 0.296 99 A C -1.714 175.811 177.584 -0.099 0.000 1.094 99 A CA -0.352 51.487 52.037 -0.330 0.000 0.718 99 A CB 0.998 19.526 19.000 -0.787 0.000 1.307 99 A HN 0.809 nan 8.150 nan 0.000 0.408 100 D N 0.361 120.677 120.400 -0.140 0.000 2.168 100 D HA 0.538 5.176 4.640 -0.004 0.000 0.246 100 D C -1.480 174.825 176.300 0.008 0.000 1.050 100 D CA 0.715 54.710 54.000 -0.008 0.000 0.857 100 D CB 1.067 41.865 40.800 -0.004 0.000 1.169 100 D HN 0.406 nan 8.370 nan 0.000 0.453 101 Y N 0.303 120.556 120.300 -0.078 0.000 2.376 101 Y HA 0.353 4.901 4.550 -0.003 0.000 0.340 101 Y C -0.127 175.744 175.900 -0.047 0.000 0.965 101 Y CA -0.975 57.120 58.100 -0.009 0.000 1.078 101 Y CB 1.943 40.365 38.460 -0.064 0.000 1.193 101 Y HN 0.023 nan 8.280 nan 0.000 0.452 102 V N 5.451 125.423 119.914 0.096 0.000 2.318 102 V HA 0.248 4.366 4.120 -0.004 0.000 0.271 102 V C -0.517 175.747 176.094 0.282 0.000 1.030 102 V CA -0.748 61.571 62.300 0.032 0.000 0.844 102 V CB 0.869 32.505 31.823 -0.311 0.000 1.015 102 V HN 0.481 nan 8.190 nan 0.000 0.460 103 V N 5.130 125.309 119.914 0.441 0.000 2.348 103 V HA 0.315 4.433 4.120 -0.004 0.000 0.270 103 V C 1.025 177.307 176.094 0.312 0.000 1.037 103 V CA 0.117 62.617 62.300 0.333 0.000 0.872 103 V CB 1.246 33.228 31.823 0.265 0.000 1.002 103 V HN 1.001 nan 8.190 nan 0.000 0.464 104 T N 0.287 114.955 114.554 0.191 0.000 3.145 104 T HA 0.625 4.973 4.350 -0.004 0.000 0.281 104 T C 0.511 175.135 174.700 -0.127 0.000 1.003 104 T CA 0.253 62.444 62.100 0.151 0.000 0.901 104 T CB 0.565 69.559 68.868 0.211 0.000 1.112 104 T HN 1.079 nan 8.240 nan 0.000 0.535 105 G N 0.059 108.464 108.800 -0.658 0.000 2.323 105 G HA2 0.513 4.470 3.960 -0.004 0.000 0.291 105 G HA3 0.513 4.470 3.960 -0.004 0.000 0.291 105 G C 0.566 174.929 174.900 -0.895 0.000 1.278 105 G CA -0.110 44.259 45.100 -1.218 0.000 0.860 105 G HN 0.281 nan 8.290 nan 0.000 0.504 106 A N -0.914 121.624 122.820 -0.470 0.000 1.877 106 A HA 0.078 4.395 4.320 -0.004 0.000 0.216 106 A C 2.035 179.431 177.584 -0.313 0.000 1.186 106 A CA 2.173 53.983 52.037 -0.379 0.000 0.620 106 A CB -0.826 17.870 19.000 -0.508 0.000 0.822 106 A HN 0.763 nan 8.150 nan 0.000 0.443 107 W N 1.015 122.338 121.300 0.038 0.000 2.381 107 W HA -0.156 4.501 4.660 -0.004 0.000 0.301 107 W C 2.943 179.451 176.519 -0.017 0.000 1.205 107 W CA 1.618 59.042 57.345 0.132 0.000 1.285 107 W CB -0.374 29.233 29.460 0.244 0.000 1.133 107 W HN 0.467 nan 8.180 nan 0.000 0.521 108 S N 0.427 116.255 115.700 0.213 0.000 2.368 108 S HA -0.125 4.343 4.470 -0.004 0.000 0.224 108 S C 1.994 176.611 174.600 0.029 0.000 1.029 108 S CA 1.095 59.407 58.200 0.187 0.000 0.988 108 S CB -1.197 62.169 63.200 0.277 0.000 0.838 108 S HN 0.184 nan 8.310 nan 0.000 0.462 109 A N 2.819 125.622 122.820 -0.028 0.000 1.892 109 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 109 A C 2.286 179.813 177.584 -0.095 0.000 1.188 109 A CA 1.669 53.681 52.037 -0.042 0.000 0.631 109 A CB -0.603 18.383 19.000 -0.024 0.000 0.822 109 A HN 0.468 nan 8.150 nan 0.000 0.447 110 K N -0.483 119.858 120.400 -0.099 0.000 2.026 110 K HA -0.104 4.214 4.320 -0.004 0.000 0.208 110 K C 2.392 178.862 176.600 -0.217 0.000 1.048 110 K CA 1.231 57.479 56.287 -0.065 0.000 0.929 110 K CB -0.580 31.997 32.500 0.128 0.000 0.713 110 K HN 0.453 nan 8.250 nan 0.000 0.439 111 A N 1.753 124.207 122.820 -0.610 0.000 1.892 111 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 111 A C 2.447 179.712 177.584 -0.531 0.000 1.188 111 A CA 2.321 53.860 52.037 -0.829 0.000 0.631 111 A CB -0.736 17.669 19.000 -0.992 0.000 0.822 111 A HN 0.363 nan 8.150 nan 0.000 0.447 112 A N -0.509 121.988 122.820 -0.538 0.000 1.858 112 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 112 A C 2.004 179.267 177.584 -0.535 0.000 1.190 112 A CA 2.256 53.776 52.037 -0.861 0.000 0.617 112 A CB -0.602 18.127 19.000 -0.453 0.000 0.827 112 A HN 0.563 nan 8.150 nan 0.000 0.443 113 E N -0.106 119.919 120.200 -0.293 0.000 2.038 113 E HA -0.228 4.119 4.350 -0.004 0.000 0.195 113 E C 1.914 178.421 176.600 -0.156 0.000 1.000 113 E CA 1.798 58.087 56.400 -0.185 0.000 0.803 113 E CB -0.328 29.309 29.700 -0.106 0.000 0.750 113 E HN 0.544 nan 8.360 nan 0.000 0.448 114 E N 0.110 120.253 120.200 -0.095 0.000 2.108 114 E HA -0.254 4.093 4.350 -0.004 0.000 0.203 114 E C 1.795 178.400 176.600 0.008 0.000 1.022 114 E CA 1.985 58.392 56.400 0.013 0.000 0.823 114 E CB -0.711 29.090 29.700 0.170 0.000 0.744 114 E HN 0.346 nan 8.360 nan 0.000 0.456 115 A N 0.121 122.903 122.820 -0.065 0.000 2.125 115 A HA -0.162 4.156 4.320 -0.004 0.000 0.219 115 A C 1.850 179.416 177.584 -0.029 0.000 1.156 115 A CA 1.433 53.499 52.037 0.050 0.000 0.671 115 A CB -0.400 18.500 19.000 -0.168 0.000 0.794 115 A HN 0.224 nan 8.150 nan 0.000 0.459 116 K N -0.228 120.071 120.400 -0.167 0.000 2.362 116 K HA -0.088 4.229 4.320 -0.004 0.000 0.200 116 K C 1.621 178.081 176.600 -0.234 0.000 1.046 116 K CA 1.159 57.344 56.287 -0.170 0.000 0.952 116 K CB -0.061 32.339 32.500 -0.166 0.000 0.753 116 K HN 0.410 nan 8.250 nan 0.000 0.466 117 K N -0.287 119.852 120.400 -0.435 0.000 2.211 117 K HA -0.086 4.232 4.320 -0.004 0.000 0.203 117 K C 0.980 177.095 176.600 -0.807 0.000 1.050 117 K CA 1.233 57.042 56.287 -0.797 0.000 0.945 117 K CB 0.112 31.831 32.500 -1.301 0.000 0.732 117 K HN 0.104 nan 8.250 nan 0.000 0.451 118 F N -1.625 118.320 119.950 -0.008 0.000 2.752 118 F HA 0.341 4.867 4.527 -0.002 0.000 0.310 118 F C 0.999 176.808 175.800 0.016 0.000 1.097 118 F CA -0.304 57.702 58.000 0.010 0.000 1.238 118 F CB 1.042 40.058 39.000 0.027 0.000 1.061 118 F HN -0.050 nan 8.300 nan 0.000 0.591 119 G N -0.546 108.335 108.800 0.134 0.000 2.561 119 G HA2 0.396 4.354 3.960 -0.004 0.000 0.310 119 G HA3 0.396 4.354 3.960 -0.004 0.000 0.310 119 G C -1.364 173.546 174.900 0.017 0.000 1.292 119 G CA -0.665 44.482 45.100 0.077 0.000 0.811 119 G HN -0.236 nan 8.290 nan 0.000 0.482 120 T N 1.633 116.192 114.554 0.009 0.000 2.780 120 T HA 0.537 4.885 4.350 -0.004 0.000 0.294 120 T C -0.114 174.567 174.700 -0.032 0.000 0.949 120 T CA 0.035 62.123 62.100 -0.020 0.000 1.074 120 T CB 0.717 69.576 68.868 -0.015 0.000 0.910 120 T HN 0.304 nan 8.240 nan 0.000 0.501 121 I N 3.569 124.100 120.570 -0.066 0.000 2.433 121 I HA 0.405 4.572 4.170 -0.004 0.000 0.292 121 I C 0.032 176.104 176.117 -0.076 0.000 1.001 121 I CA -0.947 60.297 61.300 -0.093 0.000 1.119 121 I CB 1.583 39.448 38.000 -0.225 0.000 1.289 121 I HN 0.563 nan 8.210 nan 0.000 0.438 122 N N 5.734 124.414 118.700 -0.034 0.000 2.407 122 N HA 0.492 5.230 4.740 -0.004 0.000 0.277 122 N C -0.832 174.655 175.510 -0.038 0.000 0.995 122 N CA -0.427 52.599 53.050 -0.040 0.000 0.903 122 N CB 1.351 39.821 38.487 -0.028 0.000 1.218 122 N HN 0.453 nan 8.380 nan 0.000 0.487 123 I N 3.736 124.245 120.570 -0.100 0.000 2.452 123 I HA 0.008 4.176 4.170 -0.004 0.000 0.287 123 I C 1.185 177.141 176.117 -0.269 0.000 1.079 123 I CA -0.335 60.846 61.300 -0.198 0.000 1.387 123 I CB 1.060 38.909 38.000 -0.253 0.000 1.404 123 I HN 0.468 nan 8.210 nan 0.000 0.522 124 V N 4.958 124.696 119.914 -0.294 0.000 3.041 124 V HA -0.110 4.008 4.120 -0.004 0.000 0.260 124 V C 0.399 176.456 176.094 -0.062 0.000 1.105 124 V CA 0.902 63.128 62.300 -0.124 0.000 1.125 124 V CB -1.895 29.892 31.823 -0.060 0.000 0.730 124 V HN 0.889 nan 8.190 nan 0.000 0.479 125 H N -2.578 116.466 119.070 -0.043 0.000 2.907 125 H HA 0.708 5.262 4.556 -0.003 0.000 0.361 125 H C -3.091 172.247 175.328 0.017 0.000 1.194 125 H CA -3.026 53.034 56.048 0.020 0.000 1.152 125 H CB -0.133 29.636 29.762 0.011 0.000 1.867 125 H HN -0.172 nan 8.280 nan 0.000 0.561 126 P HA -0.013 nan 4.420 nan 0.000 0.263 126 P C -0.547 176.859 177.300 0.177 0.000 1.175 126 P CA 0.048 63.207 63.100 0.099 0.000 0.761 126 P CB 0.542 32.303 31.700 0.102 0.000 0.794 127 K N 2.911 123.345 120.400 0.057 0.000 2.416 127 K HA 0.123 4.440 4.320 -0.004 0.000 0.283 127 K C 0.211 176.836 176.600 0.041 0.000 1.037 127 K CA -0.383 55.942 56.287 0.064 0.000 0.995 127 K CB 0.216 32.713 32.500 -0.005 0.000 0.938 127 K HN 0.392 nan 8.250 nan 0.000 0.475 128 L N 2.609 123.849 121.223 0.028 0.000 2.485 128 L HA -0.030 4.308 4.340 -0.004 0.000 0.275 128 L C 1.847 178.600 176.870 -0.195 0.000 1.207 128 L CA 0.713 55.499 54.840 -0.089 0.000 0.855 128 L CB 0.440 42.413 42.059 -0.142 0.000 1.114 128 L HN 0.925 nan 8.230 nan 0.000 0.485 129 G N 2.615 111.332 108.800 -0.139 0.000 2.422 129 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.218 129 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.218 129 G C 0.499 175.270 174.900 -0.215 0.000 1.146 129 G CA 0.879 45.894 45.100 -0.142 0.000 0.769 129 G HN 0.678 nan 8.290 nan 0.000 0.547 130 S N -1.689 113.869 115.700 -0.237 0.000 2.533 130 S HA 0.458 4.926 4.470 -0.004 0.000 0.271 130 S C -1.176 173.282 174.600 -0.238 0.000 1.143 130 S CA -0.954 57.085 58.200 -0.268 0.000 0.891 130 S CB 1.071 64.217 63.200 -0.090 0.000 1.105 130 S HN 0.102 nan 8.310 nan 0.000 0.468 131 Y N 2.527 122.762 120.300 -0.108 0.000 2.517 131 Y HA 0.296 4.843 4.550 -0.004 0.000 0.341 131 Y C 1.685 177.570 175.900 -0.025 0.000 1.247 131 Y CA -0.066 57.947 58.100 -0.144 0.000 1.774 131 Y CB -0.557 37.633 38.460 -0.449 0.000 1.641 131 Y HN 0.917 nan 8.280 nan 0.000 0.457 132 T N -1.912 112.706 114.554 0.108 0.000 3.231 132 T HA 0.319 4.666 4.350 -0.004 0.000 0.292 132 T C -0.014 174.724 174.700 0.063 0.000 1.001 132 T CA -0.592 61.565 62.100 0.094 0.000 0.920 132 T CB 0.243 69.150 68.868 0.066 0.000 1.140 132 T HN 0.342 nan 8.240 nan 0.000 0.525 133 K N 0.991 121.424 120.400 0.056 0.000 2.589 133 K HA 0.466 4.784 4.320 -0.004 0.000 0.265 133 K C -1.851 174.749 176.600 -0.001 0.000 0.935 133 K CA -0.720 55.578 56.287 0.019 0.000 0.850 133 K CB 2.066 34.573 32.500 0.011 0.000 1.372 133 K HN 0.148 nan 8.250 nan 0.000 0.420 134 I N 4.960 125.509 120.570 -0.036 0.000 2.301 134 I HA 0.220 4.388 4.170 -0.004 0.000 0.292 134 I C -2.009 174.146 176.117 0.064 0.000 1.046 134 I CA -2.105 59.164 61.300 -0.051 0.000 1.282 134 I CB 1.005 38.866 38.000 -0.232 0.000 1.409 134 I HN 0.336 nan 8.210 nan 0.000 0.484 135 P HA -0.063 nan 4.420 nan 0.000 0.264 135 P C -0.568 176.967 177.300 0.392 0.000 1.183 135 P CA -0.031 63.176 63.100 0.178 0.000 0.763 135 P CB 0.348 32.063 31.700 0.025 0.000 0.807 136 D N 4.297 124.795 120.400 0.164 0.000 2.450 136 D HA -0.002 4.636 4.640 -0.004 0.000 0.247 136 D C -1.270 174.862 176.300 -0.280 0.000 1.162 136 D CA -1.165 52.818 54.000 -0.029 0.000 0.879 136 D CB 0.346 41.107 40.800 -0.064 0.000 1.163 136 D HN 0.200 nan 8.370 nan 0.000 0.472 137 P HA -0.186 nan 4.420 nan 0.000 0.216 137 P C 0.787 177.662 177.300 -0.707 0.000 1.154 137 P CA 1.313 63.577 63.100 -1.395 0.000 0.865 137 P CB 0.012 31.193 31.700 -0.866 0.000 0.789 138 S N -2.514 112.971 115.700 -0.358 0.000 2.727 138 S HA -0.000 4.467 4.470 -0.004 0.000 0.226 138 S C 1.094 175.659 174.600 -0.058 0.000 0.963 138 S CA 1.085 59.183 58.200 -0.170 0.000 0.950 138 S CB -1.391 61.727 63.200 -0.136 0.000 0.779 138 S HN 0.261 nan 8.310 nan 0.000 0.532 139 T N -4.656 109.896 114.554 -0.005 0.000 3.004 139 T HA 0.237 4.585 4.350 -0.004 0.000 0.266 139 T C -0.195 174.692 174.700 0.312 0.000 0.986 139 T CA -0.669 61.510 62.100 0.132 0.000 0.902 139 T CB -0.336 68.610 68.868 0.129 0.000 1.118 139 T HN 0.362 nan 8.240 nan 0.000 0.522 140 W N 3.739 125.094 121.300 0.091 0.000 2.489 140 W HA 0.385 5.044 4.660 -0.003 0.000 0.327 140 W C 0.596 177.164 176.519 0.081 0.000 1.436 140 W CA -1.816 55.602 57.345 0.122 0.000 1.315 140 W CB -0.937 28.605 29.460 0.136 0.000 1.373 140 W HN 0.116 nan 8.180 nan 0.000 0.557 141 N N 4.437 123.304 118.700 0.278 0.000 3.027 141 N HA 0.023 4.761 4.740 -0.004 0.000 0.309 141 N C 0.154 175.751 175.510 0.145 0.000 1.222 141 N CA 0.166 53.314 53.050 0.163 0.000 1.187 141 N CB -0.382 38.169 38.487 0.106 0.000 1.458 141 N HN 0.331 nan 8.380 nan 0.000 0.535 142 L N 0.776 122.105 121.223 0.177 0.000 2.492 142 L HA 0.015 4.353 4.340 -0.004 0.000 0.280 142 L C 1.064 177.984 176.870 0.083 0.000 1.240 142 L CA 0.389 55.315 54.840 0.144 0.000 0.831 142 L CB 0.257 42.411 42.059 0.159 0.000 1.100 142 L HN 0.428 nan 8.230 nan 0.000 0.505 143 N N 1.733 120.469 118.700 0.061 0.000 2.442 143 N HA 0.234 4.972 4.740 -0.004 0.000 0.274 143 N C -2.160 173.368 175.510 0.031 0.000 1.002 143 N CA -1.544 51.529 53.050 0.038 0.000 0.910 143 N CB 2.358 40.858 38.487 0.022 0.000 1.244 143 N HN 0.208 nan 8.380 nan 0.000 0.492 144 P HA -0.107 nan 4.420 nan 0.000 0.217 144 P C 0.227 177.537 177.300 0.017 0.000 1.148 144 P CA 1.229 64.343 63.100 0.024 0.000 0.834 144 P CB 0.361 32.073 31.700 0.020 0.000 0.783 145 D N -1.211 119.198 120.400 0.014 0.000 2.347 145 D HA 0.082 4.720 4.640 -0.004 0.000 0.213 145 D C 0.855 177.158 176.300 0.005 0.000 0.985 145 D CA 0.247 54.252 54.000 0.009 0.000 0.879 145 D CB -0.426 40.379 40.800 0.009 0.000 0.919 145 D HN 0.086 nan 8.370 nan 0.000 0.526 146 A N 0.570 123.391 122.820 0.002 0.000 2.546 146 A HA 0.106 4.424 4.320 -0.004 0.000 0.243 146 A C 1.535 179.118 177.584 -0.002 0.000 1.063 146 A CA 0.042 52.068 52.037 -0.019 0.000 0.757 146 A CB 0.428 19.407 19.000 -0.035 0.000 0.991 146 A HN 0.001 nan 8.150 nan 0.000 0.503 147 S N 0.571 116.276 115.700 0.007 0.000 2.428 147 S HA 0.129 4.596 4.470 -0.004 0.000 0.230 147 S C 0.121 174.858 174.600 0.227 0.000 1.014 147 S CA 1.725 59.982 58.200 0.095 0.000 0.957 147 S CB -0.484 62.813 63.200 0.161 0.000 0.784 147 S HN 0.906 nan 8.310 nan 0.000 0.499 148 Y N -3.042 117.292 120.300 0.057 0.000 2.713 148 Y HA 0.662 5.209 4.550 -0.004 0.000 0.335 148 Y C -1.523 174.424 175.900 0.078 0.000 1.222 148 Y CA -1.618 56.524 58.100 0.071 0.000 1.061 148 Y CB 0.843 39.359 38.460 0.094 0.000 1.314 148 Y HN -0.284 nan 8.280 nan 0.000 0.453 149 V N 2.000 122.029 119.914 0.193 0.000 2.581 149 V HA 0.489 4.607 4.120 -0.004 0.000 0.303 149 V C -1.330 174.907 176.094 0.239 0.000 1.041 149 V CA -0.806 61.557 62.300 0.106 0.000 0.907 149 V CB 1.601 33.509 31.823 0.142 0.000 0.994 149 V HN 0.840 nan 8.190 nan 0.000 0.442 150 Y N 5.124 125.355 120.300 -0.114 0.000 2.477 150 Y HA 0.791 5.339 4.550 -0.003 0.000 0.347 150 Y C -0.921 174.964 175.900 -0.025 0.000 0.981 150 Y CA -0.846 57.169 58.100 -0.141 0.000 1.033 150 Y CB 2.060 40.086 38.460 -0.724 0.000 1.245 150 Y HN 0.748 nan 8.280 nan 0.000 0.455 151 Y N 2.037 122.038 120.300 -0.498 0.000 2.689 151 Y HA 0.615 5.162 4.550 -0.004 0.000 0.333 151 Y C -1.812 173.811 175.900 -0.462 0.000 1.208 151 Y CA -1.807 56.098 58.100 -0.326 0.000 1.055 151 Y CB 0.903 39.099 38.460 -0.440 0.000 1.304 151 Y HN 0.773 nan 8.280 nan 0.000 0.455 152 C N 2.608 121.833 119.300 -0.125 0.000 2.281 152 C HA 0.756 5.214 4.460 -0.004 0.000 0.325 152 C C 1.526 176.465 174.990 -0.084 0.000 1.282 152 C CA 0.266 59.194 59.018 -0.151 0.000 1.640 152 C CB -0.139 27.702 27.740 0.168 0.000 2.288 152 C HN 1.062 nan 8.230 nan 0.000 0.507 153 A N 4.708 127.354 122.820 -0.291 0.000 1.972 153 A HA -0.021 4.297 4.320 -0.004 0.000 0.219 153 A C 0.810 178.523 177.584 0.216 0.000 1.169 153 A CA 1.670 53.676 52.037 -0.052 0.000 0.635 153 A CB -0.294 18.601 19.000 -0.176 0.000 0.810 153 A HN 0.933 nan 8.150 nan 0.000 0.446 154 N N -0.018 118.776 118.700 0.157 0.000 2.599 154 N HA 0.159 4.897 4.740 -0.004 0.000 0.283 154 N C -1.728 173.917 175.510 0.225 0.000 1.160 154 N CA -0.299 52.868 53.050 0.195 0.000 0.869 154 N CB 1.031 39.609 38.487 0.152 0.000 1.448 154 N HN 0.033 nan 8.380 nan 0.000 0.535 155 E N 2.701 123.062 120.200 0.269 0.000 1.941 155 E HA 0.094 4.442 4.350 -0.004 0.000 0.275 155 E C 0.572 177.371 176.600 0.331 0.000 1.113 155 E CA 0.044 56.647 56.400 0.339 0.000 0.878 155 E CB 0.686 30.547 29.700 0.268 0.000 1.070 155 E HN 0.645 nan 8.360 nan 0.000 0.399 156 T N 1.417 116.220 114.554 0.415 0.000 2.653 156 T HA -0.170 4.178 4.350 -0.004 0.000 0.268 156 T C 1.820 176.648 174.700 0.214 0.000 1.035 156 T CA 1.230 63.535 62.100 0.341 0.000 1.154 156 T CB 0.144 69.298 68.868 0.476 0.000 0.862 156 T HN 0.208 nan 8.240 nan 0.000 0.441 157 V N 0.314 120.297 119.914 0.114 0.000 2.591 157 V HA -0.068 4.050 4.120 -0.004 0.000 0.249 157 V C 1.800 177.735 176.094 -0.265 0.000 1.053 157 V CA 1.609 63.794 62.300 -0.191 0.000 1.068 157 V CB -0.419 31.064 31.823 -0.567 0.000 0.689 157 V HN 0.611 nan 8.190 nan 0.000 0.462 158 H N -0.643 118.470 119.070 0.071 0.000 2.622 158 H HA 0.402 4.955 4.556 -0.004 0.000 0.269 158 H C 1.664 177.066 175.328 0.122 0.000 0.977 158 H CA 0.550 56.657 56.048 0.098 0.000 1.179 158 H CB 0.441 30.263 29.762 0.101 0.000 1.458 158 H HN 0.421 nan 8.280 nan 0.000 0.531 159 G N 1.067 109.994 108.800 0.213 0.000 2.221 159 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.265 159 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.265 159 G C -0.333 174.686 174.900 0.197 0.000 1.041 159 G CA 0.404 45.621 45.100 0.196 0.000 0.807 159 G HN 0.247 nan 8.290 nan 0.000 0.502 160 V N -0.126 119.907 119.914 0.199 0.000 2.370 160 V HA 0.701 4.819 4.120 -0.004 0.000 0.283 160 V C 0.223 176.418 176.094 0.167 0.000 1.023 160 V CA -0.602 61.792 62.300 0.156 0.000 0.857 160 V CB 1.823 33.731 31.823 0.142 0.000 0.985 160 V HN 0.449 nan 8.190 nan 0.000 0.443 161 E N 3.390 123.671 120.200 0.135 0.000 2.248 161 E HA 0.523 4.870 4.350 -0.004 0.000 0.267 161 E C -1.530 175.165 176.600 0.158 0.000 0.877 161 E CA -0.757 55.756 56.400 0.188 0.000 0.759 161 E CB 1.666 31.470 29.700 0.173 0.000 1.182 161 E HN 0.525 nan 8.360 nan 0.000 0.418 162 F N 3.118 123.128 119.950 0.100 0.000 2.467 162 F HA 0.091 4.615 4.527 -0.004 0.000 0.362 162 F C 1.127 176.948 175.800 0.035 0.000 1.090 162 F CA -0.096 57.901 58.000 -0.005 0.000 1.202 162 F CB 0.823 39.766 39.000 -0.095 0.000 1.113 162 F HN 0.470 nan 8.300 nan 0.000 0.541 163 D N 3.606 124.172 120.400 0.277 0.000 2.525 163 D HA 0.111 4.749 4.640 -0.004 0.000 0.229 163 D C -0.534 175.982 176.300 0.360 0.000 1.202 163 D CA -0.023 54.141 54.000 0.273 0.000 0.828 163 D CB -0.469 40.464 40.800 0.221 0.000 1.008 163 D HN 0.263 nan 8.370 nan 0.000 0.493 164 F N -2.026 118.056 119.950 0.220 0.000 2.713 164 F HA 0.546 5.070 4.527 -0.004 0.000 0.311 164 F C -1.654 174.271 175.800 0.208 0.000 1.141 164 F CA -1.617 56.479 58.000 0.159 0.000 0.939 164 F CB 0.872 39.925 39.000 0.089 0.000 1.325 164 F HN -0.294 nan 8.300 nan 0.000 0.453 165 I N 4.040 124.702 120.570 0.152 0.000 2.304 165 I HA 0.329 4.497 4.170 -0.004 0.000 0.291 165 I C -2.046 174.093 176.117 0.037 0.000 1.018 165 I CA -1.962 59.329 61.300 -0.015 0.000 1.260 165 I CB 1.294 39.251 38.000 -0.072 0.000 1.390 165 I HN 0.375 nan 8.210 nan 0.000 0.475 166 P HA -0.048 nan 4.420 nan 0.000 0.267 166 P C -0.638 176.631 177.300 -0.051 0.000 1.200 166 P CA -0.149 62.957 63.100 0.009 0.000 0.772 166 P CB 0.720 32.332 31.700 -0.146 0.000 0.855 167 D N 2.122 122.481 120.400 -0.069 0.000 2.359 167 D HA 0.032 4.670 4.640 -0.004 0.000 0.250 167 D C 1.241 177.514 176.300 -0.045 0.000 1.264 167 D CA -0.188 53.771 54.000 -0.069 0.000 0.911 167 D CB 0.312 41.060 40.800 -0.086 0.000 1.056 167 D HN 0.065 nan 8.370 nan 0.000 0.499 168 V N 0.740 120.646 119.914 -0.013 0.000 3.510 168 V HA 0.069 4.186 4.120 -0.004 0.000 0.270 168 V C 1.464 177.580 176.094 0.037 0.000 1.201 168 V CA 0.711 63.037 62.300 0.043 0.000 1.166 168 V CB -1.688 30.165 31.823 0.049 0.000 0.825 168 V HN 0.704 nan 8.190 nan 0.000 0.484 169 K N -0.223 120.183 120.400 0.009 0.000 3.035 169 K HA -0.078 4.239 4.320 -0.004 0.000 0.262 169 K C 1.820 178.429 176.600 0.014 0.000 1.024 169 K CA 1.566 57.858 56.287 0.009 0.000 0.748 169 K CB -2.702 29.809 32.500 0.017 0.000 1.247 169 K HN 2.418 nan 8.250 nan 0.000 0.482 170 G N -3.100 105.706 108.800 0.010 0.000 2.217 170 G HA2 0.229 4.186 3.960 -0.004 0.000 0.246 170 G HA3 0.229 4.186 3.960 -0.004 0.000 0.246 170 G C 0.952 175.868 174.900 0.026 0.000 0.990 170 G CA 1.176 46.284 45.100 0.013 0.000 0.627 170 G HN 2.433 nan 8.290 nan 0.000 0.522 171 A N 0.074 122.918 122.820 0.040 0.000 2.448 171 A HA 0.595 4.913 4.320 -0.004 0.000 0.239 171 A C 0.992 178.623 177.584 0.078 0.000 1.080 171 A CA 0.521 52.594 52.037 0.061 0.000 0.779 171 A CB 0.493 19.540 19.000 0.078 0.000 1.026 171 A HN 1.272 nan 8.150 nan 0.000 0.499 172 V N 2.015 121.990 119.914 0.102 0.000 2.493 172 V HA 0.101 4.219 4.120 -0.004 0.000 0.292 172 V C 0.126 176.339 176.094 0.199 0.000 1.016 172 V CA 0.201 62.582 62.300 0.136 0.000 1.097 172 V CB 0.072 31.977 31.823 0.136 0.000 0.947 172 V HN 0.646 nan 8.190 nan 0.000 0.479 173 L N 7.612 128.950 121.223 0.190 0.000 2.287 173 L HA 0.620 4.957 4.340 -0.004 0.000 0.287 173 L C -0.281 176.776 176.870 0.312 0.000 1.022 173 L CA 0.188 55.172 54.840 0.240 0.000 0.814 173 L CB 1.639 43.782 42.059 0.141 0.000 1.217 173 L HN 0.422 nan 8.230 nan 0.000 0.420 174 V N 4.421 124.501 119.914 0.276 0.000 2.513 174 V HA 0.540 4.658 4.120 -0.004 0.000 0.299 174 V C -0.538 175.437 176.094 -0.199 0.000 1.035 174 V CA -0.570 61.802 62.300 0.120 0.000 0.889 174 V CB 1.627 33.552 31.823 0.170 0.000 0.988 174 V HN 0.915 nan 8.190 nan 0.000 0.440 175 C N 3.786 122.840 119.300 -0.410 0.000 2.516 175 C HA 0.498 4.955 4.460 -0.004 0.000 0.338 175 C C -0.695 173.691 174.990 -1.006 0.000 1.132 175 C CA -0.740 57.737 59.018 -0.902 0.000 1.310 175 C CB 0.950 28.138 27.740 -0.920 0.000 1.898 175 C HN 0.973 nan 8.230 nan 0.000 0.452 176 D N 4.818 124.526 120.400 -1.153 0.000 2.374 176 D HA 0.256 4.894 4.640 -0.004 0.000 0.240 176 D C 0.504 176.339 176.300 -0.775 0.000 1.229 176 D CA 0.227 53.478 54.000 -1.249 0.000 0.895 176 D CB 0.585 41.010 40.800 -0.625 0.000 1.046 176 D HN 0.675 nan 8.370 nan 0.000 0.498 177 M N 2.061 121.244 119.600 -0.694 0.000 2.404 177 M HA 0.041 4.518 4.480 -0.004 0.000 0.271 177 M C 1.765 177.950 176.300 -0.192 0.000 1.128 177 M CA -0.325 54.774 55.300 -0.336 0.000 0.982 177 M CB 0.426 32.916 32.600 -0.184 0.000 1.445 177 M HN 0.205 nan 8.290 nan 0.000 0.495 178 S N 1.166 116.679 115.700 -0.311 0.000 2.407 178 S HA -0.220 4.248 4.470 -0.004 0.000 0.244 178 S C 1.854 176.381 174.600 -0.120 0.000 1.077 178 S CA 2.432 60.493 58.200 -0.232 0.000 1.159 178 S CB -0.411 62.624 63.200 -0.276 0.000 1.045 178 S HN 0.709 nan 8.310 nan 0.000 0.438 179 S N 1.514 117.165 115.700 -0.081 0.000 2.593 179 S HA 0.072 4.539 4.470 -0.004 0.000 0.217 179 S C 0.800 175.499 174.600 0.165 0.000 0.966 179 S CA 0.552 58.781 58.200 0.048 0.000 0.914 179 S CB -0.226 63.042 63.200 0.113 0.000 0.776 179 S HN 0.687 nan 8.310 nan 0.000 0.523 180 N N -0.190 118.577 118.700 0.111 0.000 2.167 180 N HA 0.160 4.898 4.740 -0.004 0.000 0.234 180 N C -0.495 175.073 175.510 0.097 0.000 1.312 180 N CA -0.795 52.330 53.050 0.126 0.000 0.861 180 N CB -0.964 37.586 38.487 0.105 0.000 1.217 180 N HN 0.274 nan 8.380 nan 0.000 0.504 181 F N 2.852 122.765 119.950 -0.062 0.000 2.593 181 F HA 0.121 4.645 4.527 -0.003 0.000 0.393 181 F C 1.356 177.137 175.800 -0.031 0.000 1.037 181 F CA 0.501 58.451 58.000 -0.083 0.000 1.195 181 F CB 0.239 39.174 39.000 -0.109 0.000 1.034 181 F HN 0.157 nan 8.300 nan 0.000 0.552 182 L N 3.490 124.405 121.223 -0.513 0.000 4.496 182 L HA -0.357 3.980 4.340 -0.004 0.000 0.419 182 L C 1.600 178.409 176.870 -0.102 0.000 1.139 182 L CA 0.764 55.389 54.840 -0.358 0.000 0.975 182 L CB -1.922 39.955 42.059 -0.304 0.000 2.099 182 L HN 0.771 nan 8.230 nan 0.000 0.818 183 S N -0.714 114.961 115.700 -0.042 0.000 2.496 183 S HA 0.053 4.521 4.470 -0.004 0.000 0.224 183 S C 0.605 175.205 174.600 -0.001 0.000 0.996 183 S CA 0.803 59.019 58.200 0.027 0.000 0.927 183 S CB 0.225 63.471 63.200 0.078 0.000 0.774 183 S HN 0.658 nan 8.310 nan 0.000 0.524 184 K N -0.544 119.827 120.400 -0.048 0.000 2.548 184 K HA 0.606 4.924 4.320 -0.004 0.000 0.282 184 K C -3.681 172.870 176.600 -0.082 0.000 1.006 184 K CA -2.331 53.932 56.287 -0.040 0.000 0.892 184 K CB 0.263 32.763 32.500 0.000 0.000 1.499 184 K HN -0.194 nan 8.250 nan 0.000 0.433 185 P HA 0.107 nan 4.420 nan 0.000 0.268 185 P C -1.071 176.200 177.300 -0.049 0.000 1.205 185 P CA -0.456 62.606 63.100 -0.063 0.000 0.771 185 P CB 0.696 32.377 31.700 -0.032 0.000 0.858 186 V N 2.706 122.580 119.914 -0.065 0.000 2.525 186 V HA 0.154 4.272 4.120 -0.004 0.000 0.299 186 V C -0.195 175.910 176.094 0.019 0.000 1.034 186 V CA -0.535 61.753 62.300 -0.019 0.000 0.863 186 V CB 1.760 33.518 31.823 -0.108 0.000 0.999 186 V HN 0.432 nan 8.190 nan 0.000 0.423 187 D N 3.921 124.376 120.400 0.091 0.000 2.398 187 D HA 0.128 4.766 4.640 -0.004 0.000 0.250 187 D C 1.010 177.404 176.300 0.156 0.000 1.287 187 D CA 0.270 54.316 54.000 0.076 0.000 0.992 187 D CB 1.297 42.127 40.800 0.051 0.000 1.071 187 D HN 0.253 nan 8.370 nan 0.000 0.514 188 V N 3.014 122.952 119.914 0.040 0.000 2.407 188 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 188 V C 2.488 178.562 176.094 -0.034 0.000 1.055 188 V CA 2.029 64.318 62.300 -0.019 0.000 1.049 188 V CB -0.699 30.919 31.823 -0.342 0.000 0.662 188 V HN 0.699 nan 8.190 nan 0.000 0.455 189 S N -0.316 115.344 115.700 -0.067 0.000 2.462 189 S HA -0.225 4.242 4.470 -0.004 0.000 0.243 189 S C 1.782 176.447 174.600 0.108 0.000 1.003 189 S CA 1.116 59.356 58.200 0.067 0.000 0.970 189 S CB -0.407 62.832 63.200 0.065 0.000 0.762 189 S HN 0.553 nan 8.310 nan 0.000 0.510 190 K N 0.204 120.591 120.400 -0.022 0.000 2.366 190 K HA 0.217 4.535 4.320 -0.004 0.000 0.198 190 K C -0.351 176.045 176.600 -0.339 0.000 1.044 190 K CA 0.295 56.425 56.287 -0.263 0.000 0.973 190 K CB -0.100 32.078 32.500 -0.536 0.000 0.767 190 K HN 0.485 nan 8.250 nan 0.000 0.475 191 F N -0.986 119.034 119.950 0.115 0.000 2.470 191 F HA 0.310 4.834 4.527 -0.004 0.000 0.329 191 F C 1.703 177.640 175.800 0.228 0.000 1.072 191 F CA -0.808 57.273 58.000 0.135 0.000 0.989 191 F CB 1.290 40.329 39.000 0.066 0.000 1.193 191 F HN -0.134 nan 8.300 nan 0.000 0.481 192 G N 0.577 109.588 108.800 0.351 0.000 2.425 192 G HA2 0.198 4.156 3.960 -0.004 0.000 0.213 192 G HA3 0.198 4.156 3.960 -0.004 0.000 0.213 192 G C -0.224 174.819 174.900 0.239 0.000 1.201 192 G CA 0.509 45.751 45.100 0.237 0.000 0.799 192 G HN 0.341 nan 8.290 nan 0.000 0.534 193 V N 0.633 120.669 119.914 0.203 0.000 2.760 193 V HA 0.518 4.636 4.120 -0.004 0.000 0.309 193 V C -1.002 175.094 176.094 0.003 0.000 1.077 193 V CA -0.620 61.735 62.300 0.093 0.000 0.910 193 V CB 2.223 34.075 31.823 0.047 0.000 1.008 193 V HN 0.200 nan 8.190 nan 0.000 0.424 194 I N 5.241 125.749 120.570 -0.103 0.000 2.465 194 I HA 0.623 4.791 4.170 -0.004 0.000 0.291 194 I C -0.957 175.084 176.117 -0.128 0.000 1.014 194 I CA -0.531 60.600 61.300 -0.281 0.000 1.093 194 I CB 1.718 39.481 38.000 -0.395 0.000 1.267 194 I HN 0.706 nan 8.210 nan 0.000 0.431 195 F N 4.695 124.488 119.950 -0.263 0.000 2.588 195 F HA 0.962 5.487 4.527 -0.003 0.000 0.314 195 F C -0.949 174.663 175.800 -0.313 0.000 1.069 195 F CA -0.963 56.876 58.000 -0.269 0.000 0.931 195 F CB 1.755 40.648 39.000 -0.178 0.000 1.260 195 F HN 0.397 nan 8.300 nan 0.000 0.465 196 A N 1.572 124.227 122.820 -0.275 0.000 2.465 196 A HA 0.677 4.995 4.320 -0.004 0.000 0.292 196 A C -0.478 176.946 177.584 -0.267 0.000 1.041 196 A CA -0.414 51.374 52.037 -0.416 0.000 0.718 196 A CB 0.863 19.349 19.000 -0.856 0.000 1.266 196 A HN 1.577 nan 8.150 nan 0.000 0.403 197 G N 1.002 109.704 108.800 -0.163 0.000 2.364 197 G HA2 0.532 4.489 3.960 -0.004 0.000 0.267 197 G HA3 0.532 4.489 3.960 -0.004 0.000 0.267 197 G C 1.035 175.816 174.900 -0.199 0.000 1.233 197 G CA 0.366 45.370 45.100 -0.160 0.000 0.885 197 G HN 1.673 nan 8.290 nan 0.000 0.490 198 A N 2.540 125.257 122.820 -0.172 0.000 1.978 198 A HA -0.155 4.162 4.320 -0.004 0.000 0.220 198 A C 2.327 179.819 177.584 -0.153 0.000 1.170 198 A CA 1.897 53.844 52.037 -0.151 0.000 0.636 198 A CB -0.210 18.719 19.000 -0.119 0.000 0.810 198 A HN 0.747 nan 8.150 nan 0.000 0.448 199 Q N -0.496 119.205 119.800 -0.164 0.000 2.224 199 Q HA -0.201 4.136 4.340 -0.004 0.000 0.203 199 Q C 1.578 177.425 176.000 -0.255 0.000 0.970 199 Q CA 1.874 57.570 55.803 -0.177 0.000 0.865 199 Q CB -0.321 28.329 28.738 -0.146 0.000 0.922 199 Q HN 0.380 nan 8.270 nan 0.000 0.445 200 K N 1.145 121.370 120.400 -0.292 0.000 2.001 200 K HA -0.061 4.256 4.320 -0.004 0.000 0.208 200 K C 1.495 177.672 176.600 -0.704 0.000 1.048 200 K CA 1.928 57.937 56.287 -0.463 0.000 0.932 200 K CB -0.089 32.217 32.500 -0.324 0.000 0.715 200 K HN 0.374 nan 8.250 nan 0.000 0.437 201 N N -1.701 116.795 118.700 -0.340 0.000 2.168 201 N HA 0.037 4.775 4.740 -0.004 0.000 0.216 201 N C -0.207 175.271 175.510 -0.053 0.000 1.259 201 N CA 0.101 53.043 53.050 -0.180 0.000 0.902 201 N CB 1.070 39.588 38.487 0.051 0.000 1.079 201 N HN -0.050 nan 8.380 nan 0.000 0.507 202 V N -0.606 119.275 119.914 -0.056 0.000 3.199 202 V HA 0.676 4.794 4.120 -0.004 0.000 0.331 202 V C 0.545 176.609 176.094 -0.050 0.000 1.446 202 V CA 0.646 62.957 62.300 0.018 0.000 1.120 202 V CB 0.374 32.296 31.823 0.165 0.000 1.051 202 V HN 0.428 nan 8.190 nan 0.000 0.495 203 G N -0.052 108.679 108.800 -0.116 0.000 2.104 203 G HA2 0.195 4.153 3.960 -0.004 0.000 0.055 203 G HA3 0.195 4.153 3.960 -0.004 0.000 0.055 203 G C -0.508 174.304 174.900 -0.147 0.000 0.815 203 G CA 0.487 45.502 45.100 -0.141 0.000 1.125 203 G HN 0.401 nan 8.290 nan 0.000 0.379 204 S N -0.386 115.235 115.700 -0.131 0.000 2.564 204 S HA 0.768 5.236 4.470 -0.004 0.000 0.274 204 S C 0.367 174.915 174.600 -0.087 0.000 1.124 204 S CA 0.512 58.650 58.200 -0.103 0.000 0.869 204 S CB 1.293 64.447 63.200 -0.076 0.000 1.105 204 S HN 1.779 nan 8.310 nan 0.000 0.472 205 A N 1.204 123.981 122.820 -0.072 0.000 2.433 205 A HA 0.576 4.894 4.320 -0.004 0.000 0.250 205 A C 1.537 179.095 177.584 -0.043 0.000 1.113 205 A CA 0.811 52.809 52.037 -0.065 0.000 0.794 205 A CB -1.014 17.953 19.000 -0.056 0.000 1.067 205 A HN 2.074 nan 8.150 nan 0.000 0.510 206 G N -2.069 106.705 108.800 -0.042 0.000 2.399 206 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.216 206 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.216 206 G C 0.436 175.320 174.900 -0.027 0.000 1.096 206 G CA 0.512 45.596 45.100 -0.027 0.000 0.650 206 G HN 2.020 nan 8.290 nan 0.000 0.512 207 V N 2.125 122.017 119.914 -0.037 0.000 2.581 207 V HA 0.805 4.923 4.120 -0.004 0.000 0.303 207 V C -0.424 175.653 176.094 -0.028 0.000 1.041 207 V CA 0.504 62.792 62.300 -0.020 0.000 0.907 207 V CB 2.054 33.849 31.823 -0.046 0.000 0.994 207 V HN 0.533 nan 8.190 nan 0.000 0.442 208 T N 5.654 120.213 114.554 0.008 0.000 2.809 208 T HA 0.370 4.717 4.350 -0.004 0.000 0.284 208 T C -0.639 174.079 174.700 0.030 0.000 0.992 208 T CA -0.233 61.853 62.100 -0.022 0.000 0.957 208 T CB 1.430 70.272 68.868 -0.044 0.000 0.942 208 T HN 0.652 nan 8.240 nan 0.000 0.439 209 V N 4.902 124.796 119.914 -0.034 0.000 2.583 209 V HA 0.616 4.734 4.120 -0.004 0.000 0.287 209 V C -0.669 175.318 176.094 -0.178 0.000 1.051 209 V CA 0.036 62.295 62.300 -0.069 0.000 1.010 209 V CB 0.907 32.679 31.823 -0.085 0.000 0.988 209 V HN 0.716 nan 8.190 nan 0.000 0.478 210 V N 7.876 127.662 119.914 -0.213 0.000 2.525 210 V HA 0.500 4.618 4.120 -0.004 0.000 0.299 210 V C -0.356 175.589 176.094 -0.249 0.000 1.034 210 V CA -0.436 61.724 62.300 -0.233 0.000 0.863 210 V CB 1.743 33.355 31.823 -0.352 0.000 0.999 210 V HN 0.741 nan 8.190 nan 0.000 0.423 211 I N 5.176 125.647 120.570 -0.164 0.000 2.355 211 I HA 0.582 4.749 4.170 -0.004 0.000 0.288 211 I C -0.735 175.390 176.117 0.013 0.000 0.999 211 I CA -0.721 60.538 61.300 -0.069 0.000 1.163 211 I CB 1.813 39.796 38.000 -0.029 0.000 1.316 211 I HN 0.276 nan 8.210 nan 0.000 0.454 212 V N 6.142 126.076 119.914 0.032 0.000 2.588 212 V HA 0.407 4.524 4.120 -0.004 0.000 0.304 212 V C 0.160 176.234 176.094 -0.032 0.000 1.042 212 V CA -0.848 61.448 62.300 -0.007 0.000 0.877 212 V CB 2.123 33.849 31.823 -0.162 0.000 0.996 212 V HN 0.674 nan 8.190 nan 0.000 0.425 213 R N 2.530 122.904 120.500 -0.210 0.000 2.370 213 R HA 0.094 4.432 4.340 -0.004 0.000 0.309 213 R C 0.913 177.034 176.300 -0.298 0.000 1.059 213 R CA -0.246 55.438 56.100 -0.695 0.000 0.981 213 R CB 0.550 30.450 30.300 -0.667 0.000 0.972 213 R HN 0.933 nan 8.270 nan 0.000 0.437 214 D N 2.752 122.986 120.400 -0.277 0.000 2.403 214 D HA -0.194 4.443 4.640 -0.004 0.000 0.227 214 D C 0.559 176.825 176.300 -0.057 0.000 0.995 214 D CA 0.857 54.787 54.000 -0.117 0.000 0.928 214 D CB 0.080 40.826 40.800 -0.091 0.000 0.887 214 D HN 0.664 nan 8.370 nan 0.000 0.529 215 D N 0.217 120.589 120.400 -0.047 0.000 2.339 215 D HA -0.060 4.578 4.640 -0.004 0.000 0.217 215 D C 1.629 178.034 176.300 0.174 0.000 1.050 215 D CA -0.088 53.935 54.000 0.039 0.000 0.856 215 D CB -0.310 40.510 40.800 0.034 0.000 0.922 215 D HN 0.311 nan 8.370 nan 0.000 0.518 216 L N -0.071 121.238 121.223 0.143 0.000 2.585 216 L HA 0.223 4.560 4.340 -0.004 0.000 0.226 216 L C 0.463 177.511 176.870 0.297 0.000 1.113 216 L CA -0.089 54.921 54.840 0.283 0.000 0.876 216 L CB 0.009 42.159 42.059 0.153 0.000 1.072 216 L HN -0.136 nan 8.230 nan 0.000 0.468 217 L N 0.201 121.498 121.223 0.123 0.000 2.331 217 L HA 0.523 4.861 4.340 -0.004 0.000 0.278 217 L C 0.995 177.788 176.870 -0.128 0.000 1.106 217 L CA 0.169 55.037 54.840 0.046 0.000 0.824 217 L CB 0.652 42.720 42.059 0.015 0.000 1.142 217 L HN 0.127 nan 8.230 nan 0.000 0.443 218 G N 1.900 110.575 108.800 -0.208 0.000 2.155 218 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.130 218 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.130 218 G C -0.073 174.407 174.900 -0.699 0.000 1.027 218 G CA -0.568 44.253 45.100 -0.465 0.000 0.705 218 G HN 0.481 nan 8.290 nan 0.000 0.496 219 F N 1.031 120.960 119.950 -0.034 0.000 2.817 219 F HA 0.674 5.199 4.527 -0.005 0.000 0.319 219 F C 1.260 177.026 175.800 -0.056 0.000 1.136 219 F CA -0.453 57.530 58.000 -0.029 0.000 1.177 219 F CB 0.573 39.569 39.000 -0.006 0.000 1.088 219 F HN 0.372 nan 8.300 nan 0.000 0.520 220 A N 1.577 124.405 122.820 0.014 0.000 2.440 220 A HA 0.471 4.789 4.320 -0.004 0.000 0.251 220 A C 0.357 177.914 177.584 -0.045 0.000 1.089 220 A CA -0.303 51.694 52.037 -0.066 0.000 0.779 220 A CB 0.184 19.094 19.000 -0.150 0.000 1.022 220 A HN 0.313 nan 8.150 nan 0.000 0.492 221 L N 2.530 123.720 121.223 -0.055 0.000 2.483 221 L HA 0.097 4.435 4.340 -0.004 0.000 0.276 221 L C 2.077 178.924 176.870 -0.038 0.000 1.213 221 L CA -0.202 54.623 54.840 -0.025 0.000 0.843 221 L CB 0.174 42.225 42.059 -0.014 0.000 1.107 221 L HN 1.005 nan 8.230 nan 0.000 0.487 222 R N 1.257 121.749 120.500 -0.014 0.000 2.153 222 R HA -0.219 4.118 4.340 -0.004 0.000 0.252 222 R C 1.277 177.565 176.300 -0.019 0.000 1.158 222 R CA 2.063 58.153 56.100 -0.016 0.000 0.975 222 R CB 0.132 30.433 30.300 0.001 0.000 0.871 222 R HN 0.650 nan 8.270 nan 0.000 0.450 223 E N -0.639 119.558 120.200 -0.004 0.000 2.502 223 E HA -0.016 4.332 4.350 -0.004 0.000 0.194 223 E C 0.226 176.808 176.600 -0.030 0.000 1.062 223 E CA 0.028 56.434 56.400 0.010 0.000 0.867 223 E CB -0.036 29.707 29.700 0.071 0.000 0.888 223 E HN 0.204 nan 8.360 nan 0.000 0.510 224 C N 3.160 122.408 119.300 -0.086 0.000 2.657 224 C HA 0.184 4.641 4.460 -0.004 0.000 0.404 224 C C -2.134 172.783 174.990 -0.123 0.000 1.369 224 C CA -2.202 56.728 59.018 -0.147 0.000 1.665 224 C CB -0.543 27.074 27.740 -0.205 0.000 2.453 224 C HN 0.141 nan 8.230 nan 0.000 0.599 225 P HA 0.098 nan 4.420 nan 0.000 0.264 225 P C 0.788 178.007 177.300 -0.135 0.000 1.193 225 P CA 0.395 63.446 63.100 -0.082 0.000 0.763 225 P CB 0.642 32.311 31.700 -0.051 0.000 0.810 226 S N 2.351 117.958 115.700 -0.155 0.000 2.389 226 S HA -0.200 4.268 4.470 -0.004 0.000 0.231 226 S C 1.791 176.165 174.600 -0.377 0.000 1.052 226 S CA 1.956 59.957 58.200 -0.332 0.000 1.053 226 S CB -1.144 61.794 63.200 -0.436 0.000 0.886 226 S HN 0.605 nan 8.310 nan 0.000 0.456 227 V N -0.465 119.352 119.914 -0.161 0.000 2.867 227 V HA 0.048 4.166 4.120 -0.004 0.000 0.260 227 V C 1.505 177.559 176.094 -0.067 0.000 1.099 227 V CA 1.488 63.765 62.300 -0.038 0.000 1.122 227 V CB -0.784 31.085 31.823 0.076 0.000 0.708 227 V HN 0.473 nan 8.190 nan 0.000 0.490 228 L N -0.086 121.065 121.223 -0.120 0.000 2.616 228 L HA 0.359 4.697 4.340 -0.004 0.000 0.229 228 L C 1.207 177.929 176.870 -0.247 0.000 1.110 228 L CA 0.119 54.873 54.840 -0.142 0.000 0.884 228 L CB 0.203 42.168 42.059 -0.156 0.000 1.115 228 L HN 0.406 nan 8.230 nan 0.000 0.481 229 E N -0.049 120.000 120.200 -0.252 0.000 2.129 229 E HA -0.028 4.319 4.350 -0.004 0.000 0.283 229 E C 0.446 176.944 176.600 -0.169 0.000 1.080 229 E CA -0.396 55.822 56.400 -0.303 0.000 0.867 229 E CB 0.541 30.089 29.700 -0.253 0.000 1.056 229 E HN 0.117 nan 8.360 nan 0.000 0.404 230 Y N 4.113 124.345 120.300 -0.114 0.000 2.114 230 Y HA -0.299 4.249 4.550 -0.003 0.000 0.282 230 Y C 2.201 178.045 175.900 -0.092 0.000 1.165 230 Y CA 1.356 59.398 58.100 -0.096 0.000 1.148 230 Y CB -0.702 37.712 38.460 -0.076 0.000 0.972 230 Y HN 0.562 nan 8.280 nan 0.000 0.504 231 K N 0.288 120.709 120.400 0.035 0.000 2.074 231 K HA -0.168 4.150 4.320 -0.004 0.000 0.209 231 K C 2.020 178.593 176.600 -0.046 0.000 1.048 231 K CA 1.756 58.030 56.287 -0.022 0.000 0.926 231 K CB -0.309 32.149 32.500 -0.070 0.000 0.713 231 K HN 0.201 nan 8.250 nan 0.000 0.444 232 V N 0.617 120.474 119.914 -0.095 0.000 2.379 232 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 232 V C 2.208 178.261 176.094 -0.068 0.000 1.044 232 V CA 1.727 63.944 62.300 -0.138 0.000 1.036 232 V CB -0.310 31.315 31.823 -0.330 0.000 0.664 232 V HN 0.366 nan 8.190 nan 0.000 0.453 233 Q N -0.652 119.122 119.800 -0.043 0.000 2.432 233 Q HA 0.189 4.527 4.340 -0.004 0.000 0.205 233 Q C 1.887 177.906 176.000 0.032 0.000 0.945 233 Q CA 1.023 56.840 55.803 0.024 0.000 0.924 233 Q CB -0.060 28.699 28.738 0.035 0.000 1.016 233 Q HN 0.625 nan 8.270 nan 0.000 0.503 234 A N -1.150 121.679 122.820 0.015 0.000 1.984 234 A HA 0.209 4.526 4.320 -0.004 0.000 0.214 234 A C 1.924 179.513 177.584 0.009 0.000 1.173 234 A CA 0.867 52.903 52.037 -0.002 0.000 0.673 234 A CB -0.430 18.565 19.000 -0.007 0.000 0.830 234 A HN 0.389 nan 8.150 nan 0.000 0.453 235 G N -0.890 107.918 108.800 0.014 0.000 2.920 235 G HA2 0.027 3.984 3.960 -0.004 0.000 0.208 235 G HA3 0.027 3.984 3.960 -0.004 0.000 0.208 235 G C 0.627 175.555 174.900 0.047 0.000 1.159 235 G CA 0.310 45.422 45.100 0.020 0.000 0.784 235 G HN 0.502 nan 8.290 nan 0.000 0.535 236 N N 0.160 118.903 118.700 0.070 0.000 2.305 236 N HA 0.062 4.800 4.740 -0.004 0.000 0.248 236 N C 0.274 175.849 175.510 0.108 0.000 1.290 236 N CA -0.057 53.056 53.050 0.104 0.000 0.873 236 N CB 0.910 39.496 38.487 0.166 0.000 1.261 236 N HN -0.025 nan 8.380 nan 0.000 0.504 237 S N 1.001 116.746 115.700 0.075 0.000 3.491 237 S HA -0.205 4.263 4.470 -0.004 0.000 0.371 237 S C 0.506 175.184 174.600 0.130 0.000 0.980 237 S CA 0.952 59.197 58.200 0.075 0.000 1.204 237 S CB -1.410 61.834 63.200 0.072 0.000 0.915 237 S HN 0.554 nan 8.310 nan 0.000 0.482 238 S N -2.230 113.546 115.700 0.126 0.000 3.358 238 S HA -0.240 4.227 4.470 -0.004 0.000 0.309 238 S C 0.208 174.936 174.600 0.213 0.000 1.247 238 S CA 1.400 59.706 58.200 0.177 0.000 0.961 238 S CB -1.452 61.893 63.200 0.243 0.000 1.074 238 S HN 0.744 nan 8.310 nan 0.000 0.625 239 L N 0.456 121.805 121.223 0.211 0.000 2.999 239 L HA 0.406 4.744 4.340 -0.004 0.000 0.263 239 L C 0.959 177.948 176.870 0.199 0.000 1.320 239 L CA -0.417 54.557 54.840 0.224 0.000 0.913 239 L CB -0.066 42.158 42.059 0.274 0.000 1.296 239 L HN 0.381 nan 8.230 nan 0.000 0.546 240 Y N 0.966 121.305 120.300 0.066 0.000 2.347 240 Y HA 0.169 4.717 4.550 -0.004 0.000 0.294 240 Y C 0.984 176.901 175.900 0.030 0.000 1.117 240 Y CA 0.266 58.394 58.100 0.046 0.000 1.184 240 Y CB 0.518 38.993 38.460 0.024 0.000 1.047 240 Y HN 0.487 nan 8.280 nan 0.000 0.546 241 N N -1.018 117.561 118.700 -0.203 0.000 2.831 241 N HA 0.130 4.868 4.740 -0.004 0.000 0.276 241 N C -1.111 174.183 175.510 -0.360 0.000 1.416 241 N CA -0.402 52.450 53.050 -0.330 0.000 0.799 241 N CB 1.053 39.402 38.487 -0.230 0.000 1.554 241 N HN -0.072 nan 8.380 nan 0.000 0.541 242 T N 2.866 117.080 114.554 -0.566 0.000 2.751 242 T HA 0.179 4.527 4.350 -0.004 0.000 0.279 242 T C -2.045 172.456 174.700 -0.332 0.000 0.941 242 T CA -0.384 61.228 62.100 -0.813 0.000 1.192 242 T CB -0.024 68.496 68.868 -0.580 0.000 0.883 242 T HN 0.421 nan 8.240 nan 0.000 0.534 243 P HA 0.250 nan 4.420 nan 0.000 0.274 243 P C -2.806 174.452 177.300 -0.070 0.000 1.256 243 P CA -1.951 61.134 63.100 -0.025 0.000 0.795 243 P CB -0.202 31.588 31.700 0.151 0.000 1.038 244 P HA 0.185 nan 4.420 nan 0.000 0.274 244 P C 0.446 177.735 177.300 -0.018 0.000 1.470 244 P CA -0.170 62.911 63.100 -0.032 0.000 1.001 244 P CB -0.299 31.397 31.700 -0.008 0.000 1.332 245 C N 1.944 121.181 119.300 -0.105 0.000 2.440 245 C HA -0.113 4.345 4.460 -0.004 0.000 0.278 245 C C 2.223 177.272 174.990 0.099 0.000 1.295 245 C CA 0.233 59.171 59.018 -0.134 0.000 1.738 245 C CB -1.902 25.488 27.740 -0.583 0.000 1.987 245 C HN 0.446 nan 8.230 nan 0.000 0.492 246 F N 2.290 122.220 119.950 -0.033 0.000 2.146 246 F HA -0.124 4.401 4.527 -0.004 0.000 0.298 246 F C 2.549 178.396 175.800 0.078 0.000 1.096 246 F CA 1.743 59.782 58.000 0.065 0.000 1.275 246 F CB -0.523 38.491 39.000 0.023 0.000 1.008 246 F HN 0.092 nan 8.300 nan 0.000 0.480 247 S N 0.968 116.714 115.700 0.077 0.000 2.368 247 S HA -0.258 4.209 4.470 -0.004 0.000 0.226 247 S C 2.141 176.654 174.600 -0.145 0.000 1.044 247 S CA 1.998 60.170 58.200 -0.047 0.000 1.062 247 S CB -0.697 62.492 63.200 -0.019 0.000 0.931 247 S HN 0.403 nan 8.310 nan 0.000 0.440 248 I N 0.091 120.592 120.570 -0.116 0.000 2.286 248 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 248 I C 2.323 178.339 176.117 -0.167 0.000 1.115 248 I CA 1.504 62.665 61.300 -0.231 0.000 1.392 248 I CB -0.392 37.493 38.000 -0.191 0.000 1.065 248 I HN 0.340 nan 8.210 nan 0.000 0.418 249 Y N 1.183 121.350 120.300 -0.221 0.000 2.200 249 Y HA -0.159 4.388 4.550 -0.004 0.000 0.290 249 Y C 2.329 178.046 175.900 -0.304 0.000 1.137 249 Y CA 1.357 59.306 58.100 -0.252 0.000 1.163 249 Y CB -0.559 37.727 38.460 -0.291 0.000 0.988 249 Y HN -0.134 nan 8.280 nan 0.000 0.518 250 V N 1.187 120.676 119.914 -0.708 0.000 2.427 250 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 250 V C 2.563 178.411 176.094 -0.412 0.000 1.051 250 V CA 2.197 64.080 62.300 -0.696 0.000 1.048 250 V CB -0.626 30.862 31.823 -0.559 0.000 0.666 250 V HN 0.619 nan 8.190 nan 0.000 0.456 251 M N 0.222 119.643 119.600 -0.299 0.000 2.254 251 M HA -0.044 4.434 4.480 -0.004 0.000 0.265 251 M C 2.022 178.229 176.300 -0.155 0.000 1.066 251 M CA 1.989 57.172 55.300 -0.195 0.000 1.123 251 M CB -0.479 32.016 32.600 -0.174 0.000 1.388 251 M HN 0.378 nan 8.290 nan 0.000 0.425 252 G N 1.057 109.743 108.800 -0.191 0.000 2.446 252 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.217 252 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.217 252 G C 1.408 176.247 174.900 -0.102 0.000 1.168 252 G CA 0.900 45.930 45.100 -0.117 0.000 0.771 252 G HN 0.463 nan 8.290 nan 0.000 0.551 253 L N 0.141 121.240 121.223 -0.207 0.000 2.056 253 L HA -0.079 4.258 4.340 -0.004 0.000 0.207 253 L C 3.026 179.863 176.870 -0.055 0.000 1.078 253 L CA 0.444 55.186 54.840 -0.163 0.000 0.749 253 L CB -0.468 41.398 42.059 -0.321 0.000 0.901 253 L HN 0.100 nan 8.230 nan 0.000 0.433 254 V N -0.252 119.611 119.914 -0.085 0.000 2.343 254 V HA -0.283 3.835 4.120 -0.004 0.000 0.247 254 V C 2.379 178.563 176.094 0.149 0.000 1.051 254 V CA 1.433 63.736 62.300 0.005 0.000 1.036 254 V CB -0.392 31.387 31.823 -0.075 0.000 0.654 254 V HN 0.263 nan 8.190 nan 0.000 0.451 255 L N -0.145 121.125 121.223 0.078 0.000 2.131 255 L HA -0.129 4.209 4.340 -0.004 0.000 0.210 255 L C 2.412 179.332 176.870 0.084 0.000 1.092 255 L CA 1.700 56.595 54.840 0.091 0.000 0.759 255 L CB -0.837 41.260 42.059 0.064 0.000 0.903 255 L HN 0.353 nan 8.230 nan 0.000 0.435 256 E N -1.424 118.822 120.200 0.077 0.000 2.110 256 E HA -0.283 4.065 4.350 -0.004 0.000 0.193 256 E C 2.073 178.734 176.600 0.102 0.000 0.988 256 E CA 1.252 57.692 56.400 0.067 0.000 0.804 256 E CB -0.372 29.360 29.700 0.054 0.000 0.745 256 E HN 0.493 nan 8.360 nan 0.000 0.458 257 W N 0.216 121.494 121.300 -0.037 0.000 2.418 257 W HA -0.004 4.653 4.660 -0.004 0.000 0.292 257 W C 1.704 178.211 176.519 -0.020 0.000 1.213 257 W CA 1.283 58.611 57.345 -0.028 0.000 1.283 257 W CB -0.161 29.279 29.460 -0.034 0.000 1.119 257 W HN 0.031 nan 8.180 nan 0.000 0.542 258 I N 1.013 121.662 120.570 0.132 0.000 2.202 258 I HA -0.324 3.844 4.170 -0.004 0.000 0.242 258 I C 2.624 178.646 176.117 -0.160 0.000 1.091 258 I CA 1.831 63.093 61.300 -0.065 0.000 1.368 258 I CB -0.758 37.299 38.000 0.096 0.000 1.058 258 I HN -0.055 nan 8.210 nan 0.000 0.410 259 K N 1.071 121.425 120.400 -0.076 0.000 2.074 259 K HA -0.237 4.081 4.320 -0.004 0.000 0.209 259 K C 1.688 178.212 176.600 -0.127 0.000 1.048 259 K CA 1.849 58.087 56.287 -0.081 0.000 0.926 259 K CB -0.084 32.394 32.500 -0.037 0.000 0.713 259 K HN 0.278 nan 8.250 nan 0.000 0.444 260 N N 0.910 119.511 118.700 -0.165 0.000 2.494 260 N HA -0.060 4.678 4.740 -0.004 0.000 0.182 260 N C 0.695 176.047 175.510 -0.264 0.000 1.076 260 N CA 0.569 53.511 53.050 -0.180 0.000 0.908 260 N CB -0.011 38.386 38.487 -0.151 0.000 0.967 260 N HN 0.285 nan 8.380 nan 0.000 0.449 261 N N -0.150 118.317 118.700 -0.388 0.000 2.270 261 N HA 0.073 4.811 4.740 -0.004 0.000 0.198 261 N C 0.608 175.968 175.510 -0.251 0.000 1.117 261 N CA 0.392 53.195 53.050 -0.411 0.000 0.845 261 N CB 0.968 39.020 38.487 -0.724 0.000 0.980 261 N HN 0.244 nan 8.380 nan 0.000 0.486 262 G N 0.284 108.972 108.800 -0.188 0.000 2.148 262 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.203 262 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.203 262 G C 0.519 175.355 174.900 -0.107 0.000 0.993 262 G CA 0.173 45.199 45.100 -0.123 0.000 0.661 262 G HN 0.684 nan 8.290 nan 0.000 0.518 263 G N -0.761 107.964 108.800 -0.124 0.000 2.642 263 G HA2 0.261 4.219 3.960 -0.004 0.000 0.231 263 G HA3 0.261 4.219 3.960 -0.004 0.000 0.231 263 G C 1.314 176.165 174.900 -0.081 0.000 1.338 263 G CA 1.497 46.542 45.100 -0.092 0.000 0.883 263 G HN 1.880 nan 8.290 nan 0.000 0.570 264 A N -0.899 121.876 122.820 -0.075 0.000 1.940 264 A HA 0.266 4.583 4.320 -0.004 0.000 0.219 264 A C 2.997 180.550 177.584 -0.052 0.000 1.176 264 A CA 3.686 55.678 52.037 -0.075 0.000 0.631 264 A CB -0.998 17.942 19.000 -0.100 0.000 0.814 264 A HN 2.425 nan 8.150 nan 0.000 0.446 265 A N -0.354 122.438 122.820 -0.048 0.000 1.969 265 A HA 0.231 4.548 4.320 -0.004 0.000 0.218 265 A C 2.453 180.019 177.584 -0.031 0.000 1.169 265 A CA 1.835 53.852 52.037 -0.032 0.000 0.635 265 A CB -0.848 18.134 19.000 -0.030 0.000 0.810 265 A HN 0.978 nan 8.150 nan 0.000 0.445 266 A N -0.476 122.314 122.820 -0.049 0.000 1.873 266 A HA -0.108 4.209 4.320 -0.004 0.000 0.215 266 A C 2.134 179.695 177.584 -0.038 0.000 1.186 266 A CA 1.917 53.919 52.037 -0.058 0.000 0.616 266 A CB -0.500 18.439 19.000 -0.101 0.000 0.823 266 A HN 0.407 nan 8.150 nan 0.000 0.442 267 M N -0.452 119.127 119.600 -0.034 0.000 2.202 267 M HA -0.157 4.321 4.480 -0.004 0.000 0.262 267 M C 1.957 178.275 176.300 0.030 0.000 1.063 267 M CA 1.736 57.044 55.300 0.013 0.000 1.097 267 M CB -1.410 31.207 32.600 0.028 0.000 1.382 267 M HN 0.690 nan 8.290 nan 0.000 0.413 268 E N 0.519 120.727 120.200 0.013 0.000 2.072 268 E HA -0.203 4.145 4.350 -0.004 0.000 0.191 268 E C 2.126 178.746 176.600 0.032 0.000 0.985 268 E CA 1.099 57.515 56.400 0.026 0.000 0.801 268 E CB 0.105 29.814 29.700 0.015 0.000 0.750 268 E HN 0.442 nan 8.360 nan 0.000 0.452 269 K N 0.474 120.886 120.400 0.020 0.000 2.032 269 K HA -0.171 4.147 4.320 -0.004 0.000 0.209 269 K C 2.272 178.894 176.600 0.036 0.000 1.048 269 K CA 1.343 57.644 56.287 0.023 0.000 0.927 269 K CB -0.128 32.377 32.500 0.009 0.000 0.712 269 K HN 0.148 nan 8.250 nan 0.000 0.441 270 L N 0.493 121.739 121.223 0.038 0.000 1.989 270 L HA -0.227 4.110 4.340 -0.004 0.000 0.211 270 L C 2.530 179.444 176.870 0.072 0.000 1.071 270 L CA 1.533 56.408 54.840 0.058 0.000 0.749 270 L CB -0.679 41.424 42.059 0.074 0.000 0.890 270 L HN 0.184 nan 8.230 nan 0.000 0.431 271 S N -0.377 115.370 115.700 0.077 0.000 2.374 271 S HA -0.219 4.249 4.470 -0.004 0.000 0.227 271 S C 2.219 176.869 174.600 0.084 0.000 1.037 271 S CA 1.715 59.965 58.200 0.084 0.000 1.024 271 S CB -0.286 62.966 63.200 0.086 0.000 0.861 271 S HN 0.361 nan 8.310 nan 0.000 0.456 272 S N 1.447 117.193 115.700 0.075 0.000 2.353 272 S HA -0.063 4.404 4.470 -0.004 0.000 0.222 272 S C 1.823 176.469 174.600 0.077 0.000 1.035 272 S CA 1.294 59.541 58.200 0.078 0.000 1.025 272 S CB -0.490 62.746 63.200 0.061 0.000 0.902 272 S HN 0.389 nan 8.310 nan 0.000 0.440 273 I N 1.445 122.054 120.570 0.064 0.000 2.069 273 I HA -0.299 3.869 4.170 -0.004 0.000 0.237 273 I C 2.491 178.647 176.117 0.065 0.000 1.053 273 I CA 1.491 62.827 61.300 0.061 0.000 1.311 273 I CB -0.366 37.666 38.000 0.054 0.000 1.030 273 I HN 0.225 nan 8.210 nan 0.000 0.398 274 K N 0.648 121.090 120.400 0.069 0.000 1.988 274 K HA -0.247 4.071 4.320 -0.004 0.000 0.221 274 K C 2.253 178.877 176.600 0.040 0.000 1.053 274 K CA 2.433 58.758 56.287 0.063 0.000 0.959 274 K CB -0.543 32.003 32.500 0.076 0.000 0.728 274 K HN 0.444 nan 8.250 nan 0.000 0.447 275 S N 1.126 116.859 115.700 0.055 0.000 2.419 275 S HA -0.216 4.252 4.470 -0.004 0.000 0.235 275 S C 1.964 176.642 174.600 0.129 0.000 1.019 275 S CA 1.207 59.437 58.200 0.051 0.000 0.982 275 S CB -0.317 62.985 63.200 0.170 0.000 0.789 275 S HN 0.304 nan 8.310 nan 0.000 0.490 276 Q N 0.606 120.489 119.800 0.139 0.000 2.172 276 Q HA -0.042 4.295 4.340 -0.004 0.000 0.200 276 Q C 2.259 178.320 176.000 0.101 0.000 0.964 276 Q CA 1.636 57.532 55.803 0.155 0.000 0.855 276 Q CB -0.534 28.272 28.738 0.112 0.000 0.918 276 Q HN 0.679 nan 8.270 nan 0.000 0.444 277 T N 1.618 116.203 114.554 0.053 0.000 2.652 277 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 277 T C 1.848 176.540 174.700 -0.014 0.000 1.039 277 T CA 0.996 63.112 62.100 0.027 0.000 1.153 277 T CB -0.075 68.809 68.868 0.027 0.000 0.863 277 T HN 0.122 nan 8.240 nan 0.000 0.428 278 I N 0.211 120.728 120.570 -0.088 0.000 2.202 278 I HA -0.081 4.087 4.170 -0.004 0.000 0.242 278 I C 2.237 178.225 176.117 -0.214 0.000 1.091 278 I CA 1.265 62.438 61.300 -0.212 0.000 1.368 278 I CB -1.419 36.383 38.000 -0.331 0.000 1.058 278 I HN 0.234 nan 8.210 nan 0.000 0.410 279 Y N 1.649 121.921 120.300 -0.047 0.000 2.224 279 Y HA -0.202 4.346 4.550 -0.004 0.000 0.289 279 Y C 2.924 178.811 175.900 -0.023 0.000 1.146 279 Y CA 1.712 59.790 58.100 -0.037 0.000 1.182 279 Y CB -1.260 37.197 38.460 -0.006 0.000 0.983 279 Y HN 0.351 nan 8.280 nan 0.000 0.524 280 E N 0.823 121.101 120.200 0.130 0.000 2.077 280 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 280 E C 2.002 178.642 176.600 0.067 0.000 0.989 280 E CA 1.816 58.269 56.400 0.087 0.000 0.800 280 E CB -0.974 28.766 29.700 0.066 0.000 0.746 280 E HN 0.558 nan 8.360 nan 0.000 0.452 281 I N -0.011 120.582 120.570 0.039 0.000 2.113 281 I HA -0.203 3.965 4.170 -0.004 0.000 0.238 281 I C 2.805 178.979 176.117 0.095 0.000 1.070 281 I CA 1.524 62.857 61.300 0.054 0.000 1.332 281 I CB -0.467 37.545 38.000 0.019 0.000 1.044 281 I HN 0.239 nan 8.210 nan 0.000 0.402 282 I N 1.026 121.603 120.570 0.011 0.000 2.113 282 I HA -0.367 3.800 4.170 -0.004 0.000 0.242 282 I C 2.131 178.318 176.117 0.117 0.000 1.064 282 I CA 1.668 63.003 61.300 0.058 0.000 1.320 282 I CB -0.633 37.348 38.000 -0.031 0.000 1.028 282 I HN 0.258 nan 8.210 nan 0.000 0.406 283 D N 0.563 121.027 120.400 0.107 0.000 2.221 283 D HA -0.136 4.502 4.640 -0.004 0.000 0.204 283 D C 1.572 177.915 176.300 0.071 0.000 0.982 283 D CA 1.073 55.126 54.000 0.087 0.000 0.857 283 D CB -0.364 40.484 40.800 0.079 0.000 0.934 283 D HN 0.426 nan 8.370 nan 0.000 0.475 284 N N -0.200 118.546 118.700 0.076 0.000 2.236 284 N HA -0.024 4.714 4.740 -0.004 0.000 0.196 284 N C 1.015 176.561 175.510 0.060 0.000 1.114 284 N CA 0.063 53.148 53.050 0.059 0.000 0.859 284 N CB 0.557 39.073 38.487 0.049 0.000 0.982 284 N HN 0.060 nan 8.380 nan 0.000 0.493 285 S N 0.492 116.248 115.700 0.092 0.000 2.660 285 S HA -0.030 4.438 4.470 -0.004 0.000 0.223 285 S C 0.539 175.173 174.600 0.057 0.000 0.963 285 S CA -0.061 58.188 58.200 0.082 0.000 0.932 285 S CB -0.189 63.098 63.200 0.145 0.000 0.775 285 S HN 0.210 nan 8.310 nan 0.000 0.531 286 Q N 0.141 119.970 119.800 0.049 0.000 2.439 286 Q HA -0.215 4.122 4.340 -0.004 0.000 0.325 286 Q C 0.982 177.016 176.000 0.058 0.000 1.372 286 Q CA 0.379 56.206 55.803 0.039 0.000 0.909 286 Q CB -2.363 26.384 28.738 0.016 0.000 1.167 286 Q HN 1.142 nan 8.270 nan 0.000 0.418 287 G N -0.653 108.186 108.800 0.066 0.000 2.184 287 G HA2 -0.410 3.548 3.960 -0.004 0.000 0.264 287 G HA3 -0.410 3.548 3.960 -0.004 0.000 0.264 287 G C 0.204 175.144 174.900 0.065 0.000 0.975 287 G CA 0.604 45.741 45.100 0.062 0.000 0.642 287 G HN 0.535 nan 8.290 nan 0.000 0.536 288 F N 0.704 120.585 119.950 -0.117 0.000 2.128 288 F HA 0.333 4.858 4.527 -0.004 0.000 0.295 288 F C 1.026 176.665 175.800 -0.269 0.000 1.100 288 F CA 0.690 58.549 58.000 -0.234 0.000 1.260 288 F CB 0.069 38.843 39.000 -0.378 0.000 1.009 288 F HN 0.145 nan 8.300 nan 0.000 0.476 289 Y N 0.671 120.977 120.300 0.010 0.000 2.353 289 Y HA 0.477 5.024 4.550 -0.004 0.000 0.340 289 Y C -0.397 175.483 175.900 -0.032 0.000 0.972 289 Y CA -1.781 56.258 58.100 -0.103 0.000 1.157 289 Y CB 0.917 39.226 38.460 -0.252 0.000 1.157 289 Y HN -0.370 nan 8.280 nan 0.000 0.495 290 V N 3.639 123.658 119.914 0.176 0.000 2.350 290 V HA 0.231 4.349 4.120 -0.004 0.000 0.285 290 V C -0.238 175.966 176.094 0.184 0.000 1.014 290 V CA -1.077 61.305 62.300 0.136 0.000 0.831 290 V CB 1.375 33.245 31.823 0.080 0.000 1.000 290 V HN 0.938 nan 8.190 nan 0.000 0.433 291 C N 8.699 128.107 119.300 0.179 0.000 2.325 291 C HA 0.530 4.987 4.460 -0.004 0.000 0.347 291 C C 0.076 175.155 174.990 0.149 0.000 1.263 291 C CA -1.261 57.882 59.018 0.209 0.000 1.806 291 C CB 0.877 28.774 27.740 0.261 0.000 2.405 291 C HN 0.841 nan 8.230 nan 0.000 0.537 292 P HA -0.025 nan 4.420 nan 0.000 0.221 292 P C 0.497 177.856 177.300 0.098 0.000 1.150 292 P CA 0.827 63.992 63.100 0.107 0.000 0.800 292 P CB -0.065 31.703 31.700 0.113 0.000 0.787 293 V N 2.558 122.542 119.914 0.116 0.000 2.555 293 V HA 0.006 4.124 4.120 -0.004 0.000 0.286 293 V C 0.903 177.024 176.094 0.046 0.000 1.044 293 V CA -0.273 62.083 62.300 0.093 0.000 1.026 293 V CB 0.149 32.043 31.823 0.119 0.000 0.981 293 V HN 0.119 nan 8.190 nan 0.000 0.480 294 E N 6.710 126.926 120.200 0.027 0.000 2.452 294 E HA -0.006 4.342 4.350 -0.004 0.000 0.261 294 E C -1.645 174.936 176.600 -0.033 0.000 0.987 294 E CA -1.141 55.257 56.400 -0.002 0.000 0.926 294 E CB 0.386 30.084 29.700 -0.003 0.000 0.934 294 E HN 0.469 nan 8.360 nan 0.000 0.452 295 P HA -0.240 nan 4.420 nan 0.000 0.219 295 P C 1.280 178.521 177.300 -0.098 0.000 1.146 295 P CA 1.226 64.258 63.100 -0.113 0.000 0.808 295 P CB 0.114 31.755 31.700 -0.098 0.000 0.779 296 Q N -0.284 119.481 119.800 -0.057 0.000 2.224 296 Q HA -0.095 4.242 4.340 -0.004 0.000 0.203 296 Q C 0.618 176.611 176.000 -0.013 0.000 0.970 296 Q CA 1.480 57.260 55.803 -0.038 0.000 0.865 296 Q CB -1.156 27.558 28.738 -0.040 0.000 0.922 296 Q HN 0.419 nan 8.270 nan 0.000 0.445 297 N N 0.218 118.909 118.700 -0.014 0.000 2.238 297 N HA 0.168 4.906 4.740 -0.004 0.000 0.222 297 N C -0.625 174.900 175.510 0.025 0.000 1.133 297 N CA -0.338 52.715 53.050 0.006 0.000 0.854 297 N CB 0.594 39.075 38.487 -0.010 0.000 1.041 297 N HN 0.044 nan 8.380 nan 0.000 0.510 298 R N 1.202 121.692 120.500 -0.017 0.000 2.522 298 R HA 0.083 4.421 4.340 -0.004 0.000 0.284 298 R C 0.248 176.610 176.300 0.103 0.000 1.032 298 R CA 0.103 56.200 56.100 -0.005 0.000 1.049 298 R CB 0.547 30.660 30.300 -0.310 0.000 0.956 298 R HN 0.060 nan 8.270 nan 0.000 0.422 299 S N 1.758 117.580 115.700 0.204 0.000 2.562 299 S HA 0.035 4.502 4.470 -0.004 0.000 0.281 299 S C 0.797 175.553 174.600 0.261 0.000 1.333 299 S CA -0.229 58.097 58.200 0.210 0.000 1.052 299 S CB 0.706 64.020 63.200 0.191 0.000 0.884 299 S HN 0.559 nan 8.310 nan 0.000 0.506 300 K N 3.132 123.646 120.400 0.190 0.000 2.379 300 K HA 0.149 4.467 4.320 -0.004 0.000 0.194 300 K C 1.453 178.111 176.600 0.096 0.000 1.031 300 K CA 0.445 56.836 56.287 0.173 0.000 1.037 300 K CB 0.032 32.617 32.500 0.141 0.000 0.824 300 K HN 0.568 nan 8.250 nan 0.000 0.516 301 M N 0.151 119.796 119.600 0.075 0.000 2.447 301 M HA 0.077 4.555 4.480 -0.004 0.000 0.266 301 M C -0.305 175.915 176.300 -0.132 0.000 1.120 301 M CA 1.003 56.285 55.300 -0.030 0.000 1.166 301 M CB -0.501 32.128 32.600 0.048 0.000 1.349 301 M HN -0.069 nan 8.290 nan 0.000 0.463 302 N N 0.321 119.012 118.700 -0.016 0.000 2.480 302 N HA 0.471 5.209 4.740 -0.004 0.000 0.289 302 N C -1.204 174.332 175.510 0.044 0.000 1.073 302 N CA -0.134 52.906 53.050 -0.017 0.000 0.885 302 N CB 2.325 40.839 38.487 0.045 0.000 1.421 302 N HN 0.037 nan 8.380 nan 0.000 0.503 303 I N 3.027 123.594 120.570 -0.004 0.000 2.371 303 I HA 0.359 4.527 4.170 -0.004 0.000 0.282 303 I C -2.308 173.858 176.117 0.081 0.000 1.031 303 I CA -1.893 59.423 61.300 0.027 0.000 1.180 303 I CB 1.348 39.231 38.000 -0.196 0.000 1.336 303 I HN 0.218 nan 8.210 nan 0.000 0.467 304 P HA 0.402 nan 4.420 nan 0.000 0.296 304 P C -1.159 176.209 177.300 0.114 0.000 1.306 304 P CA -0.229 62.875 63.100 0.006 0.000 0.818 304 P CB 0.918 32.636 31.700 0.030 0.000 0.969 305 F N 0.950 120.845 119.950 -0.092 0.000 2.645 305 F HA 0.743 5.268 4.527 -0.004 0.000 0.310 305 F C -0.650 175.078 175.800 -0.120 0.000 1.102 305 F CA -1.339 56.609 58.000 -0.087 0.000 0.952 305 F CB 1.218 40.150 39.000 -0.114 0.000 1.326 305 F HN -0.021 nan 8.300 nan 0.000 0.456 306 R N 1.668 122.241 120.500 0.121 0.000 2.758 306 R HA 0.699 5.037 4.340 -0.004 0.000 0.265 306 R C -0.988 175.352 176.300 0.066 0.000 1.016 306 R CA -1.000 55.100 56.100 0.001 0.000 1.040 306 R CB 1.966 32.263 30.300 -0.004 0.000 1.152 306 R HN 0.833 nan 8.270 nan 0.000 0.503 307 I N -0.170 120.354 120.570 -0.076 0.000 2.530 307 I HA 0.361 4.529 4.170 -0.004 0.000 0.297 307 I C 1.112 177.050 176.117 -0.299 0.000 1.011 307 I CA -0.050 61.106 61.300 -0.241 0.000 1.107 307 I CB 1.890 39.732 38.000 -0.263 0.000 1.285 307 I HN 0.856 nan 8.210 nan 0.000 0.436 308 G N 5.424 113.927 108.800 -0.496 0.000 2.812 308 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.219 308 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.219 308 G C -0.096 174.749 174.900 -0.092 0.000 1.275 308 G CA 0.523 45.481 45.100 -0.238 0.000 0.769 308 G HN 0.977 nan 8.290 nan 0.000 0.527 309 N N -1.645 117.013 118.700 -0.070 0.000 2.927 309 N HA 0.692 5.430 4.740 -0.004 0.000 0.248 309 N C 0.845 176.350 175.510 -0.009 0.000 1.443 309 N CA 0.461 53.498 53.050 -0.021 0.000 0.870 309 N CB 0.692 39.177 38.487 -0.004 0.000 1.444 309 N HN 1.024 nan 8.380 nan 0.000 0.519 310 A N -0.322 122.504 122.820 0.010 0.000 2.019 310 A HA -0.023 4.295 4.320 -0.004 0.000 0.219 310 A C 2.191 179.784 177.584 0.015 0.000 1.164 310 A CA 2.223 54.273 52.037 0.022 0.000 0.644 310 A CB -1.347 17.669 19.000 0.028 0.000 0.805 310 A HN 0.856 nan 8.150 nan 0.000 0.449 311 K N -0.709 119.695 120.400 0.007 0.000 2.432 311 K HA 0.395 4.713 4.320 -0.004 0.000 0.196 311 K C 1.332 177.928 176.600 -0.006 0.000 1.038 311 K CA 1.393 57.682 56.287 0.004 0.000 0.986 311 K CB -1.492 31.011 32.500 0.004 0.000 0.782 311 K HN 2.200 nan 8.250 nan 0.000 0.485 312 G N 0.183 108.974 108.800 -0.015 0.000 2.722 312 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.686 312 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.686 312 G C -1.188 173.694 174.900 -0.030 0.000 1.282 312 G CA -0.103 44.977 45.100 -0.033 0.000 0.817 312 G HN 0.480 nan 8.290 nan 0.000 0.605 313 D N 1.223 121.598 120.400 -0.042 0.000 2.440 313 D HA 0.398 5.036 4.640 -0.004 0.000 0.239 313 D C 0.765 177.062 176.300 -0.006 0.000 1.084 313 D CA -0.602 53.386 54.000 -0.020 0.000 0.843 313 D CB 1.240 42.026 40.800 -0.023 0.000 1.097 313 D HN 0.222 nan 8.370 nan 0.000 0.531 314 D N 2.909 123.313 120.400 0.007 0.000 2.097 314 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 314 D C 1.811 178.134 176.300 0.038 0.000 0.989 314 D CA 1.222 55.230 54.000 0.013 0.000 0.827 314 D CB 0.080 40.888 40.800 0.013 0.000 0.966 314 D HN 0.584 nan 8.370 nan 0.000 0.456 315 A N 0.554 123.406 122.820 0.052 0.000 1.858 315 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 315 A C 2.226 179.884 177.584 0.123 0.000 1.190 315 A CA 1.105 53.191 52.037 0.082 0.000 0.617 315 A CB -0.798 18.251 19.000 0.081 0.000 0.827 315 A HN 0.163 nan 8.150 nan 0.000 0.443 316 L N -0.146 121.145 121.223 0.113 0.000 2.046 316 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 316 L C 2.437 179.440 176.870 0.222 0.000 1.077 316 L CA 2.137 57.083 54.840 0.177 0.000 0.747 316 L CB -0.723 41.382 42.059 0.076 0.000 0.896 316 L HN 0.487 nan 8.230 nan 0.000 0.432 317 E N -0.875 119.377 120.200 0.086 0.000 2.072 317 E HA -0.274 4.074 4.350 -0.004 0.000 0.191 317 E C 2.122 178.781 176.600 0.098 0.000 0.985 317 E CA 1.130 57.546 56.400 0.027 0.000 0.801 317 E CB -0.049 29.617 29.700 -0.058 0.000 0.750 317 E HN 0.224 nan 8.360 nan 0.000 0.452 318 K N 1.506 121.965 120.400 0.098 0.000 2.009 318 K HA -0.206 4.112 4.320 -0.004 0.000 0.210 318 K C 2.074 178.775 176.600 0.168 0.000 1.049 318 K CA 1.653 58.004 56.287 0.107 0.000 0.929 318 K CB -0.147 32.406 32.500 0.089 0.000 0.714 318 K HN -0.091 nan 8.250 nan 0.000 0.440 319 R N -0.904 119.741 120.500 0.242 0.000 2.091 319 R HA -0.175 4.163 4.340 -0.004 0.000 0.238 319 R C 2.283 178.808 176.300 0.375 0.000 1.136 319 R CA 1.858 58.169 56.100 0.352 0.000 0.959 319 R CB -0.533 30.054 30.300 0.478 0.000 0.856 319 R HN 0.349 nan 8.270 nan 0.000 0.437 320 F N 1.013 120.979 119.950 0.026 0.000 2.095 320 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 320 F C 1.801 177.567 175.800 -0.057 0.000 1.104 320 F CA 1.620 59.376 58.000 -0.408 0.000 1.232 320 F CB -0.131 38.530 39.000 -0.565 0.000 0.987 320 F HN -0.009 nan 8.300 nan 0.000 0.475 321 L N -0.210 121.145 121.223 0.220 0.000 2.027 321 L HA -0.211 4.127 4.340 -0.004 0.000 0.206 321 L C 2.179 179.054 176.870 0.009 0.000 1.074 321 L CA 1.358 56.260 54.840 0.103 0.000 0.745 321 L CB -0.941 41.176 42.059 0.098 0.000 0.898 321 L HN 0.068 nan 8.230 nan 0.000 0.433 322 D N 0.334 120.770 120.400 0.061 0.000 2.123 322 D HA -0.174 4.464 4.640 -0.004 0.000 0.196 322 D C 2.206 178.528 176.300 0.038 0.000 0.992 322 D CA 1.175 55.207 54.000 0.053 0.000 0.833 322 D CB -0.127 40.729 40.800 0.093 0.000 0.954 322 D HN 0.240 nan 8.370 nan 0.000 0.455 323 K N 0.542 121.002 120.400 0.099 0.000 2.097 323 K HA 0.026 4.344 4.320 -0.004 0.000 0.205 323 K C 2.116 178.635 176.600 -0.135 0.000 1.050 323 K CA 0.867 57.244 56.287 0.151 0.000 0.938 323 K CB -0.131 32.651 32.500 0.470 0.000 0.718 323 K HN 0.056 nan 8.250 nan 0.000 0.442 324 A N 1.634 124.189 122.820 -0.443 0.000 1.933 324 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 324 A C 2.165 179.490 177.584 -0.431 0.000 1.175 324 A CA 1.043 52.560 52.037 -0.867 0.000 0.628 324 A CB -0.481 18.026 19.000 -0.822 0.000 0.814 324 A HN 0.182 nan 8.150 nan 0.000 0.444 325 L N 0.379 121.460 121.223 -0.237 0.000 1.994 325 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 325 L C 2.184 178.978 176.870 -0.126 0.000 1.071 325 L CA 2.436 57.184 54.840 -0.152 0.000 0.745 325 L CB -0.794 41.214 42.059 -0.085 0.000 0.892 325 L HN 0.538 nan 8.230 nan 0.000 0.431 326 E N -0.681 119.465 120.200 -0.090 0.000 2.233 326 E HA -0.242 4.106 4.350 -0.004 0.000 0.199 326 E C 1.848 178.403 176.600 -0.076 0.000 1.004 326 E CA 1.309 57.677 56.400 -0.053 0.000 0.819 326 E CB -0.274 29.423 29.700 -0.004 0.000 0.738 326 E HN 0.525 nan 8.360 nan 0.000 0.478 327 L N 0.355 121.491 121.223 -0.146 0.000 2.607 327 L HA 0.121 4.458 4.340 -0.004 0.000 0.228 327 L C -0.040 176.741 176.870 -0.148 0.000 1.123 327 L CA -0.242 54.511 54.840 -0.145 0.000 0.890 327 L CB -0.012 41.921 42.059 -0.211 0.000 1.103 327 L HN 0.061 nan 8.230 nan 0.000 0.468 328 N N 0.130 118.735 118.700 -0.158 0.000 2.776 328 N HA -0.183 4.554 4.740 -0.004 0.000 0.249 328 N C -0.172 175.214 175.510 -0.206 0.000 1.111 328 N CA 0.953 53.902 53.050 -0.169 0.000 0.711 328 N CB -1.316 37.092 38.487 -0.131 0.000 1.065 328 N HN 0.377 nan 8.380 nan 0.000 0.556 329 M N 1.060 120.538 119.600 -0.204 0.000 2.080 329 M HA 0.344 4.822 4.480 -0.004 0.000 0.350 329 M C -0.077 176.155 176.300 -0.114 0.000 1.143 329 M CA -0.230 55.004 55.300 -0.110 0.000 1.064 329 M CB 0.774 33.306 32.600 -0.113 0.000 1.429 329 M HN -0.005 nan 8.290 nan 0.000 0.418 330 L N 1.412 122.531 121.223 -0.174 0.000 2.332 330 L HA 0.546 4.884 4.340 -0.004 0.000 0.269 330 L C 0.984 177.873 176.870 0.032 0.000 1.016 330 L CA -0.334 54.398 54.840 -0.180 0.000 0.809 330 L CB 1.744 43.506 42.059 -0.494 0.000 1.280 330 L HN 0.785 nan 8.230 nan 0.000 0.447 331 S N 0.283 116.027 115.700 0.072 0.000 3.696 331 S HA -0.119 4.349 4.470 -0.004 0.000 0.302 331 S C 0.450 175.139 174.600 0.148 0.000 1.182 331 S CA 0.542 58.833 58.200 0.152 0.000 0.857 331 S CB -1.141 62.212 63.200 0.255 0.000 0.960 331 S HN 0.586 nan 8.310 nan 0.000 0.559 332 L N 0.179 121.456 121.223 0.089 0.000 2.640 332 L HA 0.316 4.654 4.340 -0.004 0.000 0.230 332 L C 1.082 177.929 176.870 -0.038 0.000 1.123 332 L CA 0.086 54.945 54.840 0.032 0.000 0.900 332 L CB 0.060 42.151 42.059 0.053 0.000 1.146 332 L HN 0.245 nan 8.230 nan 0.000 0.484 333 K N 1.408 121.800 120.400 -0.013 0.000 2.383 333 K HA 0.205 4.522 4.320 -0.004 0.000 0.286 333 K C 0.594 177.155 176.600 -0.065 0.000 1.051 333 K CA -0.188 56.071 56.287 -0.046 0.000 0.974 333 K CB 0.697 33.187 32.500 -0.017 0.000 0.968 333 K HN 0.077 nan 8.250 nan 0.000 0.475 334 G N 2.928 111.654 108.800 -0.124 0.000 2.554 334 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.238 334 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.238 334 G C -0.396 174.484 174.900 -0.033 0.000 1.259 334 G CA -0.356 44.685 45.100 -0.098 0.000 0.843 334 G HN 0.823 nan 8.290 nan 0.000 0.582 335 H N 1.299 120.324 119.070 -0.075 0.000 3.038 335 H HA 0.044 4.597 4.556 -0.004 0.000 0.338 335 H C 2.159 177.455 175.328 -0.054 0.000 1.041 335 H CA 0.689 56.703 56.048 -0.057 0.000 1.394 335 H CB 0.612 30.322 29.762 -0.088 0.000 1.357 335 H HN 0.689 nan 8.280 nan 0.000 0.600 336 R N 2.808 122.861 120.500 -0.746 0.000 2.228 336 R HA -0.196 4.142 4.340 -0.004 0.000 0.259 336 R C 2.359 178.565 176.300 -0.157 0.000 1.183 336 R CA 2.371 58.209 56.100 -0.435 0.000 1.002 336 R CB -1.478 28.523 30.300 -0.498 0.000 0.879 336 R HN 0.789 nan 8.270 nan 0.000 0.467 337 S N -2.403 113.325 115.700 0.047 0.000 2.505 337 S HA 0.170 4.637 4.470 -0.004 0.000 0.216 337 S C 1.845 176.525 174.600 0.133 0.000 1.018 337 S CA 0.654 58.948 58.200 0.156 0.000 0.911 337 S CB 0.659 64.022 63.200 0.272 0.000 0.818 337 S HN 0.233 nan 8.310 nan 0.000 0.497 338 V N 1.535 121.515 119.914 0.110 0.000 2.825 338 V HA 0.370 4.487 4.120 -0.004 0.000 0.246 338 V C 1.681 177.788 176.094 0.022 0.000 1.068 338 V CA 0.902 63.238 62.300 0.060 0.000 1.088 338 V CB -0.884 30.933 31.823 -0.011 0.000 0.733 338 V HN 0.846 nan 8.190 nan 0.000 0.468 339 G N -0.275 108.521 108.800 -0.008 0.000 2.697 339 G HA2 0.208 4.165 3.960 -0.004 0.000 0.240 339 G HA3 0.208 4.165 3.960 -0.004 0.000 0.240 339 G C 0.671 175.520 174.900 -0.086 0.000 1.346 339 G CA -0.367 44.707 45.100 -0.044 0.000 0.887 339 G HN 1.639 nan 8.290 nan 0.000 0.569 340 G N -1.292 107.441 108.800 -0.112 0.000 2.582 340 G HA2 0.050 4.007 3.960 -0.004 0.000 0.288 340 G HA3 0.050 4.007 3.960 -0.004 0.000 0.288 340 G C 0.263 174.984 174.900 -0.299 0.000 1.247 340 G CA 1.031 46.011 45.100 -0.201 0.000 0.972 340 G HN 1.762 nan 8.290 nan 0.000 0.557 341 I N 0.186 120.434 120.570 -0.536 0.000 2.740 341 I HA 0.716 4.884 4.170 -0.004 0.000 0.303 341 I C 0.351 176.039 176.117 -0.715 0.000 1.044 341 I CA -0.727 60.144 61.300 -0.715 0.000 1.064 341 I CB 2.194 39.480 38.000 -1.190 0.000 1.249 341 I HN 0.713 nan 8.210 nan 0.000 0.433 342 R N 3.693 123.921 120.500 -0.453 0.000 2.564 342 R HA 0.808 5.145 4.340 -0.004 0.000 0.284 342 R C -1.797 174.405 176.300 -0.164 0.000 1.031 342 R CA -0.634 55.306 56.100 -0.268 0.000 0.904 342 R CB 1.902 32.133 30.300 -0.114 0.000 1.199 342 R HN 0.709 nan 8.270 nan 0.000 0.443 343 A N 2.703 125.461 122.820 -0.104 0.000 2.271 343 A HA 0.531 4.849 4.320 -0.004 0.000 0.317 343 A C -0.806 176.738 177.584 -0.066 0.000 1.245 343 A CA -0.520 51.460 52.037 -0.095 0.000 0.857 343 A CB 1.429 20.336 19.000 -0.155 0.000 1.175 343 A HN 0.641 nan 8.150 nan 0.000 0.512 344 S N 1.835 117.523 115.700 -0.021 0.000 2.480 344 S HA 0.552 5.019 4.470 -0.004 0.000 0.286 344 S C 0.013 174.507 174.600 -0.177 0.000 1.180 344 S CA -0.381 57.687 58.200 -0.219 0.000 1.075 344 S CB 0.642 63.677 63.200 -0.276 0.000 0.996 344 S HN 0.579 nan 8.310 nan 0.000 0.487 345 L N 3.009 124.034 121.223 -0.331 0.000 3.186 345 L HA 0.364 4.702 4.340 -0.004 0.000 0.292 345 L C -0.898 175.936 176.870 -0.060 0.000 1.303 345 L CA -0.498 54.290 54.840 -0.086 0.000 0.940 345 L CB -0.313 41.729 42.059 -0.027 0.000 1.358 345 L HN 0.568 nan 8.230 nan 0.000 0.581 346 Y N -0.261 120.102 120.300 0.104 0.000 2.321 346 Y HA -0.026 4.521 4.550 -0.004 0.000 0.353 346 Y C 1.855 177.806 175.900 0.085 0.000 1.276 346 Y CA 0.049 58.197 58.100 0.081 0.000 1.545 346 Y CB 0.153 38.644 38.460 0.052 0.000 1.377 346 Y HN 0.099 nan 8.280 nan 0.000 0.650 347 N N 0.240 119.112 118.700 0.285 0.000 2.137 347 N HA -0.194 4.544 4.740 -0.004 0.000 0.190 347 N C 1.515 177.162 175.510 0.228 0.000 1.017 347 N CA 1.670 54.875 53.050 0.259 0.000 0.859 347 N CB -0.411 38.247 38.487 0.285 0.000 1.002 347 N HN 0.706 nan 8.380 nan 0.000 0.428 348 A N -0.258 122.603 122.820 0.068 0.000 2.195 348 A HA 0.177 4.494 4.320 -0.004 0.000 0.210 348 A C 0.513 178.102 177.584 0.008 0.000 1.165 348 A CA -0.169 51.818 52.037 -0.085 0.000 0.806 348 A CB 0.225 19.076 19.000 -0.249 0.000 0.847 348 A HN 0.009 nan 8.150 nan 0.000 0.482 349 V N 3.159 123.119 119.914 0.077 0.000 2.425 349 V HA 0.138 4.256 4.120 -0.004 0.000 0.276 349 V C 1.152 177.299 176.094 0.088 0.000 1.017 349 V CA 0.447 62.779 62.300 0.054 0.000 1.062 349 V CB -0.286 31.594 31.823 0.095 0.000 0.997 349 V HN 0.606 nan 8.190 nan 0.000 0.476 350 T N 2.561 117.151 114.554 0.060 0.000 2.860 350 T HA 0.312 4.659 4.350 -0.004 0.000 0.299 350 T C 1.217 175.978 174.700 0.102 0.000 1.045 350 T CA -0.369 61.787 62.100 0.094 0.000 1.071 350 T CB 0.753 69.664 68.868 0.073 0.000 0.985 350 T HN 0.325 nan 8.240 nan 0.000 0.537 351 I N 0.668 121.299 120.570 0.103 0.000 2.361 351 I HA -0.100 4.068 4.170 -0.004 0.000 0.251 351 I C 2.804 178.975 176.117 0.091 0.000 1.133 351 I CA 1.614 62.971 61.300 0.095 0.000 1.413 351 I CB -0.342 37.706 38.000 0.080 0.000 1.073 351 I HN 0.917 nan 8.210 nan 0.000 0.424 352 E N 0.890 121.136 120.200 0.078 0.000 2.072 352 E HA -0.249 4.099 4.350 -0.004 0.000 0.191 352 E C 1.623 178.277 176.600 0.090 0.000 0.985 352 E CA 1.360 57.802 56.400 0.071 0.000 0.801 352 E CB 0.048 29.778 29.700 0.050 0.000 0.750 352 E HN 0.396 nan 8.360 nan 0.000 0.452 353 D N 0.272 120.722 120.400 0.084 0.000 2.133 353 D HA -0.169 4.469 4.640 -0.004 0.000 0.195 353 D C 2.050 178.534 176.300 0.306 0.000 0.997 353 D CA 1.415 55.482 54.000 0.111 0.000 0.840 353 D CB -0.100 40.681 40.800 -0.032 0.000 0.947 353 D HN 0.160 nan 8.370 nan 0.000 0.452 354 V N 1.189 121.263 119.914 0.267 0.000 2.488 354 V HA -0.168 3.949 4.120 -0.004 0.000 0.246 354 V C 2.491 178.673 176.094 0.145 0.000 1.046 354 V CA 1.048 63.495 62.300 0.245 0.000 1.053 354 V CB -0.360 31.562 31.823 0.166 0.000 0.679 354 V HN 0.087 nan 8.190 nan 0.000 0.458 355 Q N 0.653 120.525 119.800 0.121 0.000 2.096 355 Q HA -0.271 4.067 4.340 -0.004 0.000 0.208 355 Q C 2.260 178.325 176.000 0.109 0.000 0.993 355 Q CA 1.906 57.767 55.803 0.095 0.000 0.862 355 Q CB -0.416 28.370 28.738 0.080 0.000 0.915 355 Q HN 0.608 nan 8.270 nan 0.000 0.416 356 K N 0.200 120.681 120.400 0.135 0.000 2.026 356 K HA -0.156 4.162 4.320 -0.004 0.000 0.208 356 K C 2.103 178.801 176.600 0.163 0.000 1.048 356 K CA 0.971 57.343 56.287 0.142 0.000 0.929 356 K CB -0.372 32.210 32.500 0.137 0.000 0.713 356 K HN 0.031 nan 8.250 nan 0.000 0.439 357 L N 1.116 122.440 121.223 0.168 0.000 2.012 357 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 357 L C 2.146 179.080 176.870 0.107 0.000 1.073 357 L CA 2.044 56.921 54.840 0.061 0.000 0.748 357 L CB -0.867 41.055 42.059 -0.229 0.000 0.891 357 L HN 0.200 nan 8.230 nan 0.000 0.431 358 A N -0.678 122.186 122.820 0.073 0.000 1.908 358 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 358 A C 2.426 180.073 177.584 0.105 0.000 1.181 358 A CA 2.080 54.153 52.037 0.060 0.000 0.627 358 A CB -1.182 17.843 19.000 0.042 0.000 0.818 358 A HN 0.585 nan 8.150 nan 0.000 0.445 359 A N -1.532 121.364 122.820 0.126 0.000 1.968 359 A HA 0.057 4.375 4.320 -0.004 0.000 0.217 359 A C 2.007 179.692 177.584 0.167 0.000 1.169 359 A CA 1.397 53.509 52.037 0.125 0.000 0.638 359 A CB -0.650 18.417 19.000 0.112 0.000 0.812 359 A HN 0.713 nan 8.150 nan 0.000 0.446 360 F N 0.277 120.262 119.950 0.059 0.000 2.171 360 F HA -0.146 4.378 4.527 -0.004 0.000 0.300 360 F C 2.147 178.041 175.800 0.156 0.000 1.090 360 F CA 1.974 60.009 58.000 0.059 0.000 1.293 360 F CB -0.266 38.712 39.000 -0.038 0.000 1.013 360 F HN 0.154 nan 8.300 nan 0.000 0.486 361 M N 0.005 119.671 119.600 0.110 0.000 2.175 361 M HA -0.188 4.290 4.480 -0.004 0.000 0.264 361 M C 2.171 178.646 176.300 0.291 0.000 1.063 361 M CA 1.596 57.015 55.300 0.198 0.000 1.119 361 M CB -0.341 32.319 32.600 0.101 0.000 1.377 361 M HN 0.030 nan 8.290 nan 0.000 0.415 362 K N 0.224 120.724 120.400 0.167 0.000 2.026 362 K HA -0.196 4.122 4.320 -0.004 0.000 0.208 362 K C 2.069 178.708 176.600 0.065 0.000 1.048 362 K CA 1.330 57.690 56.287 0.122 0.000 0.929 362 K CB -0.168 32.378 32.500 0.077 0.000 0.713 362 K HN 0.226 nan 8.250 nan 0.000 0.439 363 K N 0.305 120.725 120.400 0.034 0.000 2.057 363 K HA -0.156 4.162 4.320 -0.004 0.000 0.206 363 K C 2.049 178.636 176.600 -0.021 0.000 1.050 363 K CA 1.168 57.453 56.287 -0.003 0.000 0.935 363 K CB -0.171 32.340 32.500 0.018 0.000 0.715 363 K HN 0.011 nan 8.250 nan 0.000 0.439 364 F N 1.858 121.674 119.950 -0.222 0.000 2.126 364 F HA -0.211 4.313 4.527 -0.004 0.000 0.299 364 F C 1.984 177.842 175.800 0.096 0.000 1.096 364 F CA 1.435 59.376 58.000 -0.098 0.000 1.255 364 F CB -0.232 38.597 39.000 -0.285 0.000 0.997 364 F HN 0.069 nan 8.300 nan 0.000 0.479 365 L N 0.239 121.542 121.223 0.133 0.000 2.042 365 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 365 L C 2.136 178.742 176.870 -0.439 0.000 1.076 365 L CA 2.025 56.607 54.840 -0.429 0.000 0.749 365 L CB -0.632 41.249 42.059 -0.297 0.000 0.893 365 L HN 0.161 nan 8.230 nan 0.000 0.432 366 E N -0.403 119.664 120.200 -0.221 0.000 2.150 366 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 366 E C 2.155 178.613 176.600 -0.236 0.000 0.985 366 E CA 1.539 57.818 56.400 -0.201 0.000 0.814 366 E CB -0.189 29.440 29.700 -0.118 0.000 0.752 366 E HN 0.615 nan 8.360 nan 0.000 0.466 367 M N -0.149 119.290 119.600 -0.267 0.000 2.446 367 M HA -0.106 4.372 4.480 -0.004 0.000 0.263 367 M C 0.622 176.536 176.300 -0.644 0.000 1.066 367 M CA 1.260 56.313 55.300 -0.411 0.000 1.087 367 M CB -0.228 32.088 32.600 -0.474 0.000 1.406 367 M HN 0.119 nan 8.290 nan 0.000 0.459 368 H N -0.723 118.101 119.070 -0.410 0.000 2.475 368 H HA 0.267 4.820 4.556 -0.004 0.000 0.276 368 H C 0.276 175.398 175.328 -0.344 0.000 1.126 368 H CA -0.354 55.475 56.048 -0.366 0.000 1.023 368 H CB 0.317 29.856 29.762 -0.371 0.000 1.669 368 H HN 0.191 nan 8.280 nan 0.000 0.573 369 Q N 0.000 119.653 119.800 -0.245 0.000 2.315 369 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 369 Q CA 0.000 55.686 55.803 -0.194 0.000 1.022 369 Q CB 0.000 28.633 28.738 -0.174 0.000 1.108 369 Q HN 0.000 nan 8.270 nan 0.000 0.481