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 1gvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.689 174.600 0.148 0.000 1.055 1 S CA 0.000 58.251 58.200 0.085 0.000 1.107 1 S CB 0.000 63.241 63.200 0.069 0.000 0.593 2 T N -1.741 112.912 114.554 0.164 0.000 2.841 2 T HA 0.927 5.277 4.350 -0.000 0.000 0.296 2 T C -0.011 174.870 174.700 0.301 0.000 1.166 2 T CA -0.384 61.891 62.100 0.292 0.000 1.007 2 T CB 1.292 70.310 68.868 0.250 0.000 1.253 2 T HN 1.888 nan 8.240 nan 0.000 0.511 3 G N -0.583 108.497 108.800 0.466 0.000 2.660 3 G HA2 0.631 4.591 3.960 -0.000 0.000 0.294 3 G HA3 0.631 4.591 3.960 -0.000 0.000 0.294 3 G C -1.445 173.780 174.900 0.542 0.000 1.369 3 G CA -0.785 44.565 45.100 0.417 0.000 0.912 3 G HN 0.968 nan 8.290 nan 0.000 0.479 4 S N -0.874 115.064 115.700 0.396 0.000 2.668 4 S HA 0.757 5.227 4.470 -0.000 0.000 0.277 4 S C -0.518 174.230 174.600 0.246 0.000 1.170 4 S CA 0.043 58.463 58.200 0.366 0.000 0.994 4 S CB 0.915 64.342 63.200 0.379 0.000 1.051 4 S HN 1.758 nan 8.310 nan 0.000 0.484 5 A N 3.364 126.321 122.820 0.228 0.000 2.435 5 A HA 0.810 5.130 4.320 -0.000 0.000 0.304 5 A C -0.167 177.466 177.584 0.082 0.000 1.064 5 A CA -0.665 51.450 52.037 0.131 0.000 0.727 5 A CB 1.563 20.625 19.000 0.103 0.000 1.284 5 A HN 0.636 nan 8.150 nan 0.000 0.415 6 T N 1.652 116.228 114.554 0.036 0.000 2.832 6 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 6 T C 0.134 174.826 174.700 -0.013 0.000 0.968 6 T CA 0.382 62.492 62.100 0.015 0.000 1.107 6 T CB 0.813 69.691 68.868 0.017 0.000 0.916 6 T HN 0.690 nan 8.240 nan 0.000 0.517 7 T N 2.764 117.314 114.554 -0.006 0.000 2.807 7 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 7 T C -0.366 174.392 174.700 0.098 0.000 0.993 7 T CA -0.706 61.406 62.100 0.020 0.000 0.970 7 T CB 0.647 69.534 68.868 0.031 0.000 0.950 7 T HN 0.748 nan 8.240 nan 0.000 0.441 8 T N 3.456 118.073 114.554 0.104 0.000 2.861 8 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 8 T C -3.057 171.644 174.700 0.002 0.000 1.003 8 T CA -2.247 59.896 62.100 0.071 0.000 0.977 8 T CB 1.531 70.402 68.868 0.005 0.000 0.996 8 T HN 0.305 nan 8.240 nan 0.000 0.448 9 P HA 0.184 nan 4.420 nan 0.000 0.268 9 P C 1.332 178.503 177.300 -0.216 0.000 1.205 9 P CA -0.546 62.303 63.100 -0.420 0.000 0.771 9 P CB 0.337 31.802 31.700 -0.393 0.000 0.858 10 I N -0.393 120.051 120.570 -0.210 0.000 2.830 10 I HA -0.003 4.167 4.170 -0.000 0.000 0.263 10 I C 0.129 176.191 176.117 -0.092 0.000 1.230 10 I CA 0.831 62.065 61.300 -0.109 0.000 1.480 10 I CB -0.488 37.469 38.000 -0.073 0.000 1.095 10 I HN 0.214 nan 8.210 nan 0.000 0.455 11 D N -0.474 119.858 120.400 -0.113 0.000 2.692 11 D HA 0.111 4.751 4.640 -0.000 0.000 0.303 11 D C 0.590 176.839 176.300 -0.086 0.000 1.278 11 D CA -0.038 53.911 54.000 -0.085 0.000 0.852 11 D CB 0.693 41.452 40.800 -0.068 0.000 1.375 11 D HN -0.067 nan 8.370 nan 0.000 0.453 12 S N -0.973 114.682 115.700 -0.074 0.000 2.507 12 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 12 S C 1.338 175.926 174.600 -0.021 0.000 0.988 12 S CA 0.406 58.570 58.200 -0.060 0.000 0.944 12 S CB -0.595 62.545 63.200 -0.100 0.000 0.762 12 S HN 0.496 nan 8.310 nan 0.000 0.526 13 L N 0.516 121.685 121.223 -0.090 0.000 2.640 13 L HA 0.258 4.598 4.340 -0.000 0.000 0.230 13 L C -0.337 176.458 176.870 -0.124 0.000 1.123 13 L CA -0.091 54.632 54.840 -0.195 0.000 0.900 13 L CB -0.361 41.405 42.059 -0.488 0.000 1.146 13 L HN 0.095 nan 8.230 nan 0.000 0.484 14 D N 0.429 120.738 120.400 -0.151 0.000 2.723 14 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 14 D C 0.794 177.074 176.300 -0.032 0.000 1.138 14 D CA 0.732 54.581 54.000 -0.252 0.000 0.676 14 D CB -0.835 39.824 40.800 -0.236 0.000 1.069 14 D HN 0.298 nan 8.370 nan 0.000 0.430 15 D N -0.746 119.669 120.400 0.025 0.000 2.144 15 D HA 0.048 4.688 4.640 -0.000 0.000 0.199 15 D C 1.079 177.426 176.300 0.077 0.000 0.984 15 D CA 1.807 55.907 54.000 0.166 0.000 0.834 15 D CB 0.336 41.213 40.800 0.129 0.000 0.955 15 D HN 0.556 nan 8.370 nan 0.000 0.465 16 A N -1.203 121.576 122.820 -0.068 0.000 2.564 16 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 16 A C -1.916 175.547 177.584 -0.201 0.000 1.102 16 A CA -0.678 51.370 52.037 0.018 0.000 0.660 16 A CB 0.815 19.860 19.000 0.075 0.000 1.283 16 A HN -0.003 nan 8.150 nan 0.000 0.430 17 Y N -0.358 119.971 120.300 0.048 0.000 2.462 17 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 17 Y C 0.211 176.107 175.900 -0.008 0.000 0.976 17 Y CA -0.590 57.522 58.100 0.020 0.000 1.044 17 Y CB 1.926 40.411 38.460 0.042 0.000 1.230 17 Y HN 0.739 nan 8.280 nan 0.000 0.455 18 I N -0.543 120.067 120.570 0.067 0.000 2.562 18 I HA 0.881 5.051 4.170 -0.000 0.000 0.301 18 I C -0.829 175.226 176.117 -0.103 0.000 1.003 18 I CA -0.684 60.601 61.300 -0.026 0.000 1.127 18 I CB 2.305 40.282 38.000 -0.038 0.000 1.304 18 I HN 0.452 nan 8.210 nan 0.000 0.446 19 T N 4.274 118.684 114.554 -0.241 0.000 2.921 19 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 19 T C -2.756 171.803 174.700 -0.234 0.000 1.013 19 T CA -1.179 60.692 62.100 -0.382 0.000 0.990 19 T CB 1.929 70.147 68.868 -1.083 0.000 1.023 19 T HN 0.445 nan 8.240 nan 0.000 0.447 20 P HA 0.419 nan 4.420 nan 0.000 0.271 20 P C -1.084 176.175 177.300 -0.068 0.000 1.216 20 P CA -0.423 62.627 63.100 -0.084 0.000 0.776 20 P CB 0.597 32.263 31.700 -0.056 0.000 0.881 21 V N 3.421 123.295 119.914 -0.067 0.000 2.686 21 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 21 V C -0.401 175.634 176.094 -0.098 0.000 1.065 21 V CA -0.614 61.626 62.300 -0.099 0.000 0.894 21 V CB 1.974 33.715 31.823 -0.137 0.000 1.004 21 V HN 0.358 nan 8.190 nan 0.000 0.424 22 Q N 3.877 123.620 119.800 -0.094 0.000 2.290 22 Q HA 0.706 5.046 4.340 -0.000 0.000 0.259 22 Q C -0.925 175.024 176.000 -0.086 0.000 0.941 22 Q CA 0.125 55.890 55.803 -0.065 0.000 0.912 22 Q CB 1.827 30.544 28.738 -0.035 0.000 1.244 22 Q HN 0.665 nan 8.270 nan 0.000 0.441 23 I N 1.845 122.367 120.570 -0.081 0.000 2.465 23 I HA 0.789 4.959 4.170 -0.000 0.000 0.291 23 I C 0.456 176.571 176.117 -0.003 0.000 1.014 23 I CA -0.659 60.566 61.300 -0.124 0.000 1.093 23 I CB 1.814 39.620 38.000 -0.323 0.000 1.267 23 I HN 0.696 nan 8.210 nan 0.000 0.431 24 G N 4.055 112.868 108.800 0.021 0.000 2.710 24 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.668 24 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.668 24 G C -0.673 174.264 174.900 0.062 0.000 1.320 24 G CA -0.864 44.298 45.100 0.105 0.000 0.860 24 G HN 0.597 nan 8.290 nan 0.000 0.538 25 T N 3.311 117.902 114.554 0.062 0.000 2.890 25 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 25 T C -2.226 172.492 174.700 0.030 0.000 0.993 25 T CA -0.425 61.699 62.100 0.039 0.000 0.979 25 T CB 2.484 71.373 68.868 0.034 0.000 0.967 25 T HN 0.697 nan 8.240 nan 0.000 0.441 26 P HA 0.260 nan 4.420 nan 0.000 0.270 26 P C -0.341 176.978 177.300 0.031 0.000 1.223 26 P CA -0.458 62.655 63.100 0.022 0.000 0.785 26 P CB 0.497 32.206 31.700 0.015 0.000 0.923 27 A N 2.438 125.272 122.820 0.024 0.000 2.511 27 A HA 0.057 4.377 4.320 -0.000 0.000 0.242 27 A C 0.297 177.899 177.584 0.029 0.000 1.069 27 A CA 0.117 52.168 52.037 0.023 0.000 0.763 27 A CB -0.538 18.468 19.000 0.009 0.000 1.001 27 A HN 0.530 nan 8.150 nan 0.000 0.498 28 Q N 1.439 121.265 119.800 0.044 0.000 2.347 28 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 28 Q C -0.790 175.221 176.000 0.018 0.000 0.980 28 Q CA -0.259 55.574 55.803 0.051 0.000 0.867 28 Q CB 1.701 30.513 28.738 0.122 0.000 1.242 28 Q HN 0.698 nan 8.270 nan 0.000 0.453 29 T N 3.657 118.213 114.554 0.003 0.000 2.743 29 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 29 T C -0.606 174.080 174.700 -0.023 0.000 0.945 29 T CA -0.328 61.761 62.100 -0.018 0.000 1.030 29 T CB 0.244 69.101 68.868 -0.018 0.000 0.912 29 T HN 0.208 nan 8.240 nan 0.000 0.483 30 L N 3.902 125.099 121.223 -0.043 0.000 2.354 30 L HA 0.443 4.783 4.340 -0.000 0.000 0.269 30 L C 0.214 177.044 176.870 -0.067 0.000 1.005 30 L CA -0.508 54.301 54.840 -0.051 0.000 0.819 30 L CB 1.767 43.793 42.059 -0.055 0.000 1.311 30 L HN 0.555 nan 8.230 nan 0.000 0.423 31 N N 2.539 121.197 118.700 -0.070 0.000 2.439 31 N HA 0.577 5.317 4.740 -0.000 0.000 0.249 31 N C -1.246 174.217 175.510 -0.079 0.000 1.003 31 N CA -0.398 52.608 53.050 -0.073 0.000 0.942 31 N CB 0.790 39.237 38.487 -0.066 0.000 1.115 31 N HN 0.334 nan 8.380 nan 0.000 0.505 32 L N 0.801 121.986 121.223 -0.064 0.000 2.330 32 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 32 L C -0.115 176.769 176.870 0.023 0.000 1.013 32 L CA -0.998 53.809 54.840 -0.055 0.000 0.816 32 L CB 1.438 43.460 42.059 -0.062 0.000 1.287 32 L HN 0.416 nan 8.230 nan 0.000 0.435 33 D N 1.661 122.067 120.400 0.010 0.000 2.365 33 D HA 0.184 4.824 4.640 -0.000 0.000 0.237 33 D C -0.738 175.661 176.300 0.165 0.000 1.190 33 D CA -0.284 53.765 54.000 0.083 0.000 0.867 33 D CB 0.433 41.266 40.800 0.056 0.000 1.050 33 D HN 0.004 nan 8.370 nan 0.000 0.491 34 F N 2.591 122.437 119.950 -0.173 0.000 2.502 34 F HA 0.175 4.702 4.527 -0.000 0.000 0.371 34 F C 0.889 176.583 175.800 -0.176 0.000 1.083 34 F CA -0.718 57.096 58.000 -0.310 0.000 1.174 34 F CB 0.491 39.061 39.000 -0.718 0.000 1.096 34 F HN 0.245 nan 8.300 nan 0.000 0.545 35 D N 1.965 122.352 120.400 -0.023 0.000 2.420 35 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 35 D C 0.860 177.201 176.300 0.069 0.000 1.185 35 D CA -0.338 53.699 54.000 0.063 0.000 0.904 35 D CB 0.853 41.708 40.800 0.092 0.000 1.102 35 D HN 0.510 nan 8.370 nan 0.000 0.534 36 T N -0.080 114.527 114.554 0.088 0.000 3.163 36 T HA 0.096 4.446 4.350 -0.000 0.000 0.260 36 T C 1.465 176.414 174.700 0.415 0.000 1.156 36 T CA 0.364 62.563 62.100 0.164 0.000 1.072 36 T CB 0.082 68.932 68.868 -0.029 0.000 0.937 36 T HN 0.307 nan 8.240 nan 0.000 0.528 37 G N 0.693 109.720 108.800 0.378 0.000 3.337 37 G HA2 0.467 4.427 3.960 -0.000 0.000 0.246 37 G HA3 0.467 4.427 3.960 -0.000 0.000 0.246 37 G C 0.214 175.437 174.900 0.539 0.000 1.131 37 G CA 0.074 45.479 45.100 0.510 0.000 0.773 37 G HN 0.790 nan 8.290 nan 0.000 0.544 38 S N -1.989 113.946 115.700 0.392 0.000 2.672 38 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 38 S C -0.255 174.469 174.600 0.206 0.000 1.171 38 S CA -0.342 58.061 58.200 0.338 0.000 0.817 38 S CB 1.693 65.175 63.200 0.470 0.000 1.150 38 S HN -0.014 nan 8.310 nan 0.000 0.478 39 S N 0.149 115.941 115.700 0.154 0.000 3.031 39 S HA 0.411 4.881 4.470 -0.000 0.000 0.253 39 S C -1.563 173.066 174.600 0.048 0.000 0.996 39 S CA -0.437 57.810 58.200 0.079 0.000 1.098 39 S CB -0.096 63.138 63.200 0.057 0.000 1.042 39 S HN 0.679 nan 8.310 nan 0.000 0.593 40 D N 1.540 121.984 120.400 0.074 0.000 2.362 40 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 40 D C -0.969 175.310 176.300 -0.036 0.000 1.050 40 D CA -0.339 53.670 54.000 0.016 0.000 0.839 40 D CB 1.580 42.420 40.800 0.068 0.000 1.283 40 D HN 0.106 nan 8.370 nan 0.000 0.477 41 L N 4.605 125.744 121.223 -0.140 0.000 2.264 41 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 41 L C -1.147 175.580 176.870 -0.238 0.000 1.039 41 L CA -0.560 54.147 54.840 -0.222 0.000 0.829 41 L CB 0.141 42.066 42.059 -0.223 0.000 1.211 41 L HN 0.496 nan 8.230 nan 0.000 0.427 42 W N 6.094 127.182 121.300 -0.352 0.000 2.864 42 W HA 0.724 5.384 4.660 -0.000 0.000 0.343 42 W C -1.863 174.538 176.519 -0.197 0.000 1.109 42 W CA -1.017 56.068 57.345 -0.433 0.000 1.192 42 W CB 1.180 30.193 29.460 -0.745 0.000 1.426 42 W HN 0.292 nan 8.180 nan 0.000 0.529 43 V N -0.313 119.740 119.914 0.231 0.000 2.925 43 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 43 V C -0.754 175.618 176.094 0.464 0.000 1.104 43 V CA -1.282 61.106 62.300 0.146 0.000 0.954 43 V CB 1.711 33.567 31.823 0.055 0.000 1.022 43 V HN 0.506 nan 8.190 nan 0.000 0.427 44 F N 2.709 122.819 119.950 0.266 0.000 2.602 44 F HA 0.523 5.050 4.527 -0.000 0.000 0.367 44 F C 1.121 177.059 175.800 0.229 0.000 1.126 44 F CA 1.798 59.962 58.000 0.274 0.000 1.321 44 F CB 0.930 40.038 39.000 0.180 0.000 1.094 44 F HN 1.008 nan 8.300 nan 0.000 0.594 45 S N 0.278 116.187 115.700 0.349 0.000 2.671 45 S HA 0.377 4.846 4.470 -0.000 0.000 0.277 45 S C 0.593 175.278 174.600 0.143 0.000 1.165 45 S CA -0.132 58.208 58.200 0.235 0.000 0.822 45 S CB 1.085 64.441 63.200 0.259 0.000 1.150 45 S HN 0.608 nan 8.310 nan 0.000 0.479 46 S N 0.446 116.173 115.700 0.046 0.000 2.500 46 S HA -0.013 4.457 4.470 -0.000 0.000 0.239 46 S C 1.018 175.641 174.600 0.038 0.000 0.989 46 S CA 1.049 59.261 58.200 0.021 0.000 0.951 46 S CB -0.665 62.508 63.200 -0.044 0.000 0.759 46 S HN 0.754 nan 8.310 nan 0.000 0.523 47 E N 1.126 121.362 120.200 0.059 0.000 2.371 47 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 47 E C -0.065 176.574 176.600 0.065 0.000 1.012 47 E CA 0.342 56.783 56.400 0.068 0.000 0.860 47 E CB -0.044 29.718 29.700 0.105 0.000 0.811 47 E HN 0.447 nan 8.360 nan 0.000 0.502 48 T N 2.169 116.775 114.554 0.086 0.000 2.888 48 T HA 0.031 4.381 4.350 -0.000 0.000 0.301 48 T C 0.205 174.942 174.700 0.062 0.000 1.001 48 T CA 0.032 62.172 62.100 0.066 0.000 1.147 48 T CB 0.997 69.927 68.868 0.103 0.000 0.931 48 T HN -0.052 nan 8.240 nan 0.000 0.541 49 T N 3.499 118.073 114.554 0.033 0.000 2.849 49 T HA 0.090 4.440 4.350 -0.000 0.000 0.289 49 T C 1.645 176.383 174.700 0.063 0.000 1.010 49 T CA 0.115 62.236 62.100 0.035 0.000 1.161 49 T CB 0.318 69.194 68.868 0.015 0.000 0.989 49 T HN 0.735 nan 8.240 nan 0.000 0.523 50 A N 3.817 126.671 122.820 0.057 0.000 1.933 50 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 50 A C 2.473 180.102 177.584 0.076 0.000 1.175 50 A CA 1.777 53.855 52.037 0.069 0.000 0.628 50 A CB -0.825 18.204 19.000 0.049 0.000 0.814 50 A HN 0.900 nan 8.150 nan 0.000 0.444 51 S N -0.186 115.551 115.700 0.061 0.000 2.469 51 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 51 S C 1.212 175.865 174.600 0.088 0.000 0.998 51 S CA 1.307 59.544 58.200 0.063 0.000 0.957 51 S CB -0.352 62.875 63.200 0.045 0.000 0.764 51 S HN 0.699 nan 8.310 nan 0.000 0.514 52 E N 0.489 120.755 120.200 0.109 0.000 2.474 52 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 52 E C -0.082 176.684 176.600 0.276 0.000 1.039 52 E CA -0.156 56.337 56.400 0.155 0.000 0.881 52 E CB 0.561 30.324 29.700 0.105 0.000 0.970 52 E HN 0.371 nan 8.360 nan 0.000 0.486 57 T N 1.941 116.412 114.554 -0.139 0.000 2.817 57 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 57 T C 0.081 174.786 174.700 0.009 0.000 0.964 57 T CA -0.454 61.615 62.100 -0.051 0.000 1.085 57 T CB -0.102 68.743 68.868 -0.038 0.000 0.921 57 T HN 0.462 nan 8.240 nan 0.000 0.502 58 I N 0.581 121.191 120.570 0.068 0.000 2.525 58 I HA 0.617 4.787 4.170 -0.000 0.000 0.301 58 I C -0.672 175.544 176.117 0.164 0.000 0.992 58 I CA -1.422 59.971 61.300 0.156 0.000 1.162 58 I CB 1.141 39.233 38.000 0.155 0.000 1.332 58 I HN 0.447 nan 8.210 nan 0.000 0.458 59 Y N 3.931 124.269 120.300 0.062 0.000 2.359 59 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 59 Y C -0.396 175.500 175.900 -0.006 0.000 1.058 59 Y CA -0.298 57.810 58.100 0.014 0.000 1.244 59 Y CB 1.086 39.551 38.460 0.009 0.000 1.187 59 Y HN 0.647 nan 8.280 nan 0.000 0.510 60 T N 10.182 124.481 114.554 -0.426 0.000 2.947 60 T HA 0.203 4.553 4.350 -0.000 0.000 0.337 60 T C -1.926 172.311 174.700 -0.772 0.000 1.139 60 T CA -1.256 60.568 62.100 -0.460 0.000 0.992 60 T CB 1.070 69.815 68.868 -0.206 0.000 1.043 60 T HN 0.521 nan 8.240 nan 0.000 0.498 61 P HA -0.118 nan 4.420 nan 0.000 0.218 61 P C 1.627 178.662 177.300 -0.442 0.000 1.148 61 P CA 0.901 63.422 63.100 -0.965 0.000 0.822 61 P CB 0.038 30.942 31.700 -1.326 0.000 0.784 62 S N -1.213 114.306 115.700 -0.302 0.000 2.555 62 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 62 S C 1.563 176.095 174.600 -0.112 0.000 0.978 62 S CA 0.560 58.674 58.200 -0.144 0.000 0.934 62 S CB -0.664 62.482 63.200 -0.090 0.000 0.766 62 S HN 0.073 nan 8.310 nan 0.000 0.533 63 K N 1.318 121.630 120.400 -0.146 0.000 2.374 63 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 63 K C 0.242 176.805 176.600 -0.061 0.000 1.023 63 K CA 0.062 56.297 56.287 -0.087 0.000 1.103 63 K CB 0.593 33.046 32.500 -0.078 0.000 0.848 63 K HN 0.363 nan 8.250 nan 0.000 0.528 64 S N 1.209 116.866 115.700 -0.073 0.000 2.433 64 S HA 0.119 4.589 4.470 -0.000 0.000 0.310 64 S C 1.148 175.753 174.600 0.009 0.000 1.097 64 S CA -0.488 57.710 58.200 -0.004 0.000 1.103 64 S CB 1.144 64.376 63.200 0.053 0.000 0.992 64 S HN 0.341 nan 8.310 nan 0.000 0.469 65 T N 1.169 115.735 114.554 0.021 0.000 3.035 65 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 65 T C 1.440 176.164 174.700 0.041 0.000 1.109 65 T CA 1.424 63.539 62.100 0.025 0.000 1.119 65 T CB -0.722 68.158 68.868 0.021 0.000 0.900 65 T HN 0.683 nan 8.240 nan 0.000 0.503 66 T N -0.534 114.052 114.554 0.053 0.000 3.086 66 T HA 0.596 4.946 4.350 -0.000 0.000 0.250 66 T C 0.881 175.639 174.700 0.096 0.000 1.074 66 T CA -0.018 62.120 62.100 0.064 0.000 0.988 66 T CB -0.184 68.717 68.868 0.056 0.000 0.988 66 T HN 0.581 nan 8.240 nan 0.000 0.530 67 A N 1.773 124.661 122.820 0.114 0.000 2.440 67 A HA 0.528 4.848 4.320 -0.000 0.000 0.251 67 A C 0.085 177.808 177.584 0.232 0.000 1.089 67 A CA -0.325 51.825 52.037 0.188 0.000 0.779 67 A CB 0.205 19.270 19.000 0.109 0.000 1.022 67 A HN 0.477 nan 8.150 nan 0.000 0.492 68 K N 1.756 122.329 120.400 0.288 0.000 2.426 68 K HA 0.398 4.718 4.320 -0.000 0.000 0.254 68 K C -1.211 175.484 176.600 0.159 0.000 0.936 68 K CA -0.824 55.581 56.287 0.196 0.000 0.801 68 K CB 2.132 34.690 32.500 0.098 0.000 1.139 68 K HN 0.559 nan 8.250 nan 0.000 0.424 69 L N 3.677 124.896 121.223 -0.007 0.000 2.455 69 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 69 L C -0.719 176.042 176.870 -0.182 0.000 1.174 69 L CA -0.155 54.466 54.840 -0.365 0.000 0.869 69 L CB 0.291 42.170 42.059 -0.300 0.000 1.130 69 L HN 0.518 nan 8.230 nan 0.000 0.474 70 L N 5.185 126.292 121.223 -0.193 0.000 2.334 70 L HA 0.290 4.630 4.340 -0.000 0.000 0.286 70 L C 0.350 177.170 176.870 -0.083 0.000 1.108 70 L CA 0.615 55.403 54.840 -0.086 0.000 0.875 70 L CB 0.287 42.319 42.059 -0.047 0.000 1.246 70 L HN 0.761 nan 8.230 nan 0.000 0.439 71 S N 3.613 119.275 115.700 -0.063 0.000 2.537 71 S HA 0.409 4.879 4.470 -0.000 0.000 0.286 71 S C 1.339 175.918 174.600 -0.036 0.000 1.299 71 S CA 0.645 58.813 58.200 -0.052 0.000 1.067 71 S CB 0.068 63.247 63.200 -0.035 0.000 0.864 71 S HN 1.267 nan 8.310 nan 0.000 0.494 72 G N 2.800 111.579 108.800 -0.035 0.000 2.179 72 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.260 72 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.260 72 G C 0.181 175.074 174.900 -0.012 0.000 0.977 72 G CA 0.165 45.252 45.100 -0.022 0.000 0.641 72 G HN 1.362 nan 8.290 nan 0.000 0.533 73 A N 0.345 123.160 122.820 -0.009 0.000 2.309 73 A HA 0.875 5.195 4.320 -0.000 0.000 0.298 73 A C 0.529 178.145 177.584 0.054 0.000 1.165 73 A CA 0.968 53.018 52.037 0.022 0.000 0.821 73 A CB 0.881 19.896 19.000 0.026 0.000 1.102 73 A HN 1.728 nan 8.150 nan 0.000 0.500 74 T N -0.457 114.141 114.554 0.074 0.000 2.887 74 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 74 T C -0.707 174.102 174.700 0.182 0.000 1.087 74 T CA -0.697 61.454 62.100 0.085 0.000 1.009 74 T CB 1.610 70.461 68.868 -0.027 0.000 1.203 74 T HN 1.388 nan 8.240 nan 0.000 0.518 75 W N -0.304 120.970 121.300 -0.044 0.000 3.118 75 W HA 0.772 5.432 4.660 -0.000 0.000 0.328 75 W C -1.739 174.727 176.519 -0.089 0.000 1.239 75 W CA -1.217 56.095 57.345 -0.054 0.000 1.176 75 W CB 0.968 30.406 29.460 -0.037 0.000 1.433 75 W HN 1.011 nan 8.180 nan 0.000 0.562 76 S N 2.478 118.196 115.700 0.030 0.000 2.592 76 S HA 0.651 5.121 4.470 -0.000 0.000 0.275 76 S C -1.927 172.662 174.600 -0.018 0.000 1.169 76 S CA -0.482 57.616 58.200 -0.171 0.000 0.958 76 S CB 1.095 64.183 63.200 -0.186 0.000 1.095 76 S HN 0.605 nan 8.310 nan 0.000 0.471 77 I N 3.875 124.409 120.570 -0.060 0.000 2.769 77 I HA 0.778 4.948 4.170 -0.000 0.000 0.298 77 I C -0.841 175.137 176.117 -0.231 0.000 1.128 77 I CA -0.215 61.017 61.300 -0.113 0.000 1.031 77 I CB 2.250 40.202 38.000 -0.080 0.000 1.235 77 I HN 0.819 nan 8.210 nan 0.000 0.423 78 S N 4.314 119.828 115.700 -0.309 0.000 2.569 78 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 78 S C -1.443 172.950 174.600 -0.345 0.000 1.111 78 S CA -0.633 57.422 58.200 -0.242 0.000 0.887 78 S CB 1.654 64.814 63.200 -0.065 0.000 1.095 78 S HN 0.505 nan 8.310 nan 0.000 0.476 79 Y N -0.193 120.206 120.300 0.164 0.000 2.598 79 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 79 Y C 1.615 177.581 175.900 0.109 0.000 1.038 79 Y CA -0.630 57.573 58.100 0.172 0.000 1.100 79 Y CB 1.255 39.855 38.460 0.233 0.000 1.281 79 Y HN 0.835 nan 8.280 nan 0.000 0.488 80 G N -0.159 108.808 108.800 0.278 0.000 2.470 80 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 80 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 80 G C 0.723 175.678 174.900 0.090 0.000 1.121 80 G CA 1.147 46.326 45.100 0.131 0.000 0.766 80 G HN 0.767 nan 8.290 nan 0.000 0.553 81 D N -1.101 119.367 120.400 0.113 0.000 2.328 81 D HA 0.258 4.898 4.640 -0.000 0.000 0.226 81 D C 1.673 178.004 176.300 0.051 0.000 1.066 81 D CA 0.552 54.586 54.000 0.056 0.000 0.861 81 D CB -0.413 40.406 40.800 0.031 0.000 0.912 81 D HN 0.424 nan 8.370 nan 0.000 0.521 82 G N -0.086 108.769 108.800 0.091 0.000 2.175 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 82 G C 0.455 175.409 174.900 0.090 0.000 0.982 82 G CA 0.340 45.483 45.100 0.070 0.000 0.641 82 G HN 0.825 nan 8.290 nan 0.000 0.527 83 S N -0.139 115.642 115.700 0.134 0.000 2.632 83 S HA 0.838 5.308 4.470 -0.000 0.000 0.267 83 S C 0.218 175.060 174.600 0.404 0.000 1.276 83 S CA 0.841 59.140 58.200 0.165 0.000 0.998 83 S CB 2.091 65.185 63.200 -0.177 0.000 0.953 83 S HN 2.123 nan 8.310 nan 0.000 0.547 84 S N -0.510 115.458 115.700 0.446 0.000 2.611 84 S HA 0.814 5.284 4.470 -0.000 0.000 0.268 84 S C -0.941 173.709 174.600 0.083 0.000 1.156 84 S CA -0.319 58.027 58.200 0.243 0.000 0.817 84 S CB 0.934 64.161 63.200 0.045 0.000 1.122 84 S HN 2.029 nan 8.310 nan 0.000 0.466 85 S N -0.238 115.330 115.700 -0.220 0.000 2.615 85 S HA 0.919 5.389 4.470 -0.000 0.000 0.268 85 S C -0.898 173.210 174.600 -0.820 0.000 1.146 85 S CA -0.198 57.668 58.200 -0.557 0.000 0.818 85 S CB 0.895 63.456 63.200 -1.065 0.000 1.111 85 S HN 2.379 nan 8.310 nan 0.000 0.465 86 S N -0.669 114.311 115.700 -1.200 0.000 2.611 86 S HA 0.998 5.468 4.470 -0.000 0.000 0.268 86 S C -0.069 173.580 174.600 -1.586 0.000 1.156 86 S CA -0.236 56.938 58.200 -1.711 0.000 0.817 86 S CB 0.840 63.531 63.200 -0.848 0.000 1.122 86 S HN 2.485 nan 8.310 nan 0.000 0.466 87 G N 0.665 108.463 108.800 -1.670 0.000 2.452 87 G HA2 0.487 4.447 3.960 -0.000 0.000 0.224 87 G HA3 0.487 4.447 3.960 -0.000 0.000 0.224 87 G C -2.161 172.589 174.900 -0.250 0.000 1.208 87 G CA 0.134 44.870 45.100 -0.607 0.000 0.946 87 G HN 1.113 nan 8.290 nan 0.000 0.481 88 D N -1.386 119.156 120.400 0.237 0.000 2.621 88 D HA 0.709 5.349 4.640 -0.000 0.000 0.255 88 D C -0.513 176.034 176.300 0.413 0.000 1.122 88 D CA -0.952 53.201 54.000 0.254 0.000 1.096 88 D CB 1.515 42.367 40.800 0.085 0.000 1.282 88 D HN 0.704 nan 8.370 nan 0.000 0.619 89 V N -0.131 119.875 119.914 0.154 0.000 2.686 89 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 89 V C -1.307 174.740 176.094 -0.078 0.000 1.065 89 V CA -0.782 61.591 62.300 0.122 0.000 0.894 89 V CB 1.146 33.020 31.823 0.085 0.000 1.004 89 V HN 0.494 nan 8.190 nan 0.000 0.424 90 Y N 1.413 121.780 120.300 0.112 0.000 2.487 90 Y HA 0.673 5.223 4.550 -0.000 0.000 0.337 90 Y C 0.870 176.804 175.900 0.056 0.000 1.076 90 Y CA -0.700 57.463 58.100 0.105 0.000 1.115 90 Y CB 2.173 40.745 38.460 0.185 0.000 1.235 90 Y HN 0.721 nan 8.280 nan 0.000 0.468 91 T N -0.992 113.671 114.554 0.181 0.000 2.867 91 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 91 T C -0.995 173.788 174.700 0.138 0.000 1.000 91 T CA -0.517 61.650 62.100 0.111 0.000 1.042 91 T CB 1.933 70.836 68.868 0.058 0.000 0.973 91 T HN 0.559 nan 8.240 nan 0.000 0.465 92 D N 0.024 120.471 120.400 0.078 0.000 2.692 92 D HA 0.336 4.976 4.640 -0.000 0.000 0.290 92 D C -0.991 175.323 176.300 0.024 0.000 1.281 92 D CA -0.404 53.637 54.000 0.068 0.000 0.804 92 D CB 2.175 43.025 40.800 0.083 0.000 1.331 92 D HN 0.588 nan 8.370 nan 0.000 0.432 93 T N 0.576 115.144 114.554 0.024 0.000 2.794 93 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 93 T C -0.168 174.529 174.700 -0.006 0.000 0.949 93 T CA -0.247 61.862 62.100 0.015 0.000 1.101 93 T CB 0.675 69.557 68.868 0.022 0.000 0.905 93 T HN 0.116 nan 8.240 nan 0.000 0.516 94 V N 3.260 123.185 119.914 0.017 0.000 2.638 94 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 94 V C -0.255 175.879 176.094 0.066 0.000 1.052 94 V CA -0.767 61.528 62.300 -0.007 0.000 0.885 94 V CB 2.289 34.102 31.823 -0.016 0.000 0.999 94 V HN 0.928 nan 8.190 nan 0.000 0.424 95 S N 3.066 118.751 115.700 -0.025 0.000 2.500 95 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 95 S C -0.745 173.784 174.600 -0.118 0.000 1.092 95 S CA -0.617 57.585 58.200 0.004 0.000 1.030 95 S CB 2.065 65.274 63.200 0.014 0.000 1.031 95 S HN 0.454 nan 8.310 nan 0.000 0.483 96 V N 1.977 121.823 119.914 -0.112 0.000 2.443 96 V HA 0.627 4.747 4.120 -0.000 0.000 0.293 96 V C 0.823 176.937 176.094 0.034 0.000 1.021 96 V CA -0.197 62.016 62.300 -0.146 0.000 0.848 96 V CB 0.820 32.369 31.823 -0.457 0.000 0.998 96 V HN 1.253 nan 8.190 nan 0.000 0.424 97 G N 3.589 112.429 108.800 0.066 0.000 2.258 97 G HA2 0.032 3.992 3.960 -0.000 0.000 0.274 97 G HA3 0.032 3.992 3.960 -0.000 0.000 0.274 97 G C 1.192 176.169 174.900 0.128 0.000 1.021 97 G CA 0.931 46.106 45.100 0.125 0.000 0.798 97 G HN 2.310 nan 8.290 nan 0.000 0.507 98 G N -2.201 106.651 108.800 0.087 0.000 2.195 98 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.246 98 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.246 98 G C 0.435 175.392 174.900 0.094 0.000 0.984 98 G CA 0.507 45.657 45.100 0.083 0.000 0.633 98 G HN 1.878 nan 8.290 nan 0.000 0.525 99 L N 2.787 124.083 121.223 0.122 0.000 2.265 99 L HA 0.760 5.100 4.340 -0.000 0.000 0.288 99 L C 0.074 177.025 176.870 0.135 0.000 1.058 99 L CA -0.066 54.850 54.840 0.127 0.000 0.809 99 L CB 1.290 43.443 42.059 0.156 0.000 1.179 99 L HN 0.078 nan 8.230 nan 0.000 0.429 100 T N 4.763 119.363 114.554 0.076 0.000 2.794 100 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 100 T C -0.589 174.117 174.700 0.011 0.000 0.987 100 T CA -0.389 61.751 62.100 0.068 0.000 0.993 100 T CB 1.445 70.337 68.868 0.040 0.000 0.939 100 T HN 0.363 nan 8.240 nan 0.000 0.449 101 V N 4.013 123.941 119.914 0.024 0.000 2.495 101 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 101 V C 0.578 176.666 176.094 -0.011 0.000 1.031 101 V CA -0.902 61.360 62.300 -0.063 0.000 0.871 101 V CB 1.925 33.632 31.823 -0.193 0.000 0.988 101 V HN 1.097 nan 8.190 nan 0.000 0.432 102 T N 0.453 114.992 114.554 -0.025 0.000 2.928 102 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 102 T C 0.959 175.652 174.700 -0.013 0.000 1.008 102 T CA 0.180 62.276 62.100 -0.008 0.000 1.057 102 T CB 1.507 70.372 68.868 -0.004 0.000 1.018 102 T HN 1.823 nan 8.240 nan 0.000 0.493 103 G N 0.904 109.706 108.800 0.004 0.000 2.160 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 103 G C -0.049 174.848 174.900 -0.004 0.000 1.008 103 G CA 0.305 45.407 45.100 0.003 0.000 0.724 103 G HN 1.061 nan 8.290 nan 0.000 0.514 104 Q N 0.614 120.413 119.800 -0.002 0.000 2.332 104 Q HA 0.664 5.004 4.340 -0.000 0.000 0.263 104 Q C 0.571 176.566 176.000 -0.010 0.000 0.979 104 Q CA 0.518 56.317 55.803 -0.006 0.000 0.885 104 Q CB 0.850 29.600 28.738 0.021 0.000 1.218 104 Q HN 1.229 nan 8.270 nan 0.000 0.405 105 A N 4.055 126.862 122.820 -0.022 0.000 2.454 105 A HA 0.441 4.761 4.320 -0.000 0.000 0.260 105 A C -0.763 176.781 177.584 -0.068 0.000 1.106 105 A CA -0.435 51.585 52.037 -0.028 0.000 0.780 105 A CB 0.289 19.264 19.000 -0.041 0.000 1.044 105 A HN 0.561 nan 8.150 nan 0.000 0.498 106 V N 4.375 124.263 119.914 -0.044 0.000 2.350 106 V HA 0.203 4.323 4.120 -0.000 0.000 0.285 106 V C -0.060 176.015 176.094 -0.032 0.000 1.014 106 V CA -0.432 61.809 62.300 -0.098 0.000 0.831 106 V CB 1.079 32.794 31.823 -0.181 0.000 1.000 106 V HN 0.969 nan 8.190 nan 0.000 0.433 107 E N 2.613 122.688 120.200 -0.208 0.000 2.105 107 E HA 0.276 4.626 4.350 -0.000 0.000 0.285 107 E C -0.062 176.566 176.600 0.046 0.000 1.055 107 E CA -0.080 56.069 56.400 -0.418 0.000 0.843 107 E CB 1.290 30.134 29.700 -1.427 0.000 1.067 107 E HN 0.576 nan 8.360 nan 0.000 0.398 108 S N 2.754 118.739 115.700 0.475 0.000 2.430 108 S HA 0.401 4.871 4.470 -0.000 0.000 0.289 108 S C -0.117 174.861 174.600 0.630 0.000 1.143 108 S CA -0.737 57.791 58.200 0.545 0.000 1.067 108 S CB 0.440 63.961 63.200 0.536 0.000 0.964 108 S HN 0.554 nan 8.310 nan 0.000 0.485 109 A N 5.253 128.400 122.820 0.545 0.000 2.451 109 A HA 0.326 4.646 4.320 -0.000 0.000 0.266 109 A C 1.056 178.689 177.584 0.082 0.000 1.119 109 A CA -0.273 51.939 52.037 0.292 0.000 0.786 109 A CB 0.168 19.226 19.000 0.097 0.000 1.061 109 A HN 1.011 nan 8.150 nan 0.000 0.503 110 K N 1.053 121.421 120.400 -0.055 0.000 2.167 110 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 110 K C 0.063 176.601 176.600 -0.102 0.000 1.052 110 K CA 1.122 57.370 56.287 -0.065 0.000 0.956 110 K CB 0.049 32.488 32.500 -0.102 0.000 0.735 110 K HN 0.695 nan 8.250 nan 0.000 0.451 111 K N 0.272 120.557 120.400 -0.193 0.000 2.527 111 K HA 0.336 4.656 4.320 -0.000 0.000 0.260 111 K C -1.372 175.067 176.600 -0.268 0.000 0.937 111 K CA -0.793 55.386 56.287 -0.181 0.000 0.826 111 K CB 2.921 35.319 32.500 -0.171 0.000 1.359 111 K HN -0.144 nan 8.250 nan 0.000 0.434 112 V N -1.648 118.152 119.914 -0.191 0.000 3.007 112 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 112 V C -0.033 176.083 176.094 0.037 0.000 1.120 112 V CA -0.901 61.298 62.300 -0.169 0.000 0.980 112 V CB 1.657 33.319 31.823 -0.267 0.000 1.033 112 V HN 0.907 nan 8.190 nan 0.000 0.429 113 S N 2.039 117.848 115.700 0.180 0.000 2.608 113 S HA 0.269 4.739 4.470 -0.000 0.000 0.261 113 S C 1.148 175.863 174.600 0.192 0.000 1.314 113 S CA 0.352 58.654 58.200 0.169 0.000 0.992 113 S CB 1.048 64.349 63.200 0.167 0.000 0.935 113 S HN 1.059 nan 8.310 nan 0.000 0.564 114 S N 1.423 117.189 115.700 0.110 0.000 2.382 114 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 114 S C 2.304 176.963 174.600 0.098 0.000 1.027 114 S CA 1.473 59.733 58.200 0.101 0.000 0.991 114 S CB -0.879 62.355 63.200 0.056 0.000 0.823 114 S HN 0.950 nan 8.310 nan 0.000 0.469 115 S N 1.349 117.057 115.700 0.013 0.000 2.382 115 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 115 S C 1.583 176.182 174.600 -0.001 0.000 1.027 115 S CA 0.950 59.110 58.200 -0.067 0.000 0.991 115 S CB -0.766 62.305 63.200 -0.215 0.000 0.823 115 S HN 0.377 nan 8.310 nan 0.000 0.469 116 F N 2.744 122.840 119.950 0.245 0.000 2.113 116 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 116 F C 3.002 179.079 175.800 0.462 0.000 1.103 116 F CA 1.262 59.500 58.000 0.397 0.000 1.248 116 F CB -1.602 37.696 39.000 0.498 0.000 0.999 116 F HN 0.167 nan 8.300 nan 0.000 0.475 117 T N -0.389 114.493 114.554 0.548 0.000 2.699 117 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 117 T C 1.700 176.536 174.700 0.228 0.000 1.036 117 T CA 1.876 64.221 62.100 0.409 0.000 1.147 117 T CB -0.423 68.611 68.868 0.276 0.000 0.862 117 T HN 0.331 nan 8.240 nan 0.000 0.446 118 E N 0.615 120.917 120.200 0.170 0.000 2.347 118 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 118 E C -0.072 176.571 176.600 0.072 0.000 1.008 118 E CA 0.459 56.914 56.400 0.092 0.000 0.852 118 E CB 0.133 29.869 29.700 0.061 0.000 0.783 118 E HN 0.386 nan 8.360 nan 0.000 0.505 119 D N 0.119 120.581 120.400 0.104 0.000 2.467 119 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 119 D C 0.733 177.051 176.300 0.030 0.000 1.103 119 D CA 0.009 54.051 54.000 0.070 0.000 0.886 119 D CB 1.367 42.230 40.800 0.106 0.000 1.025 119 D HN -0.005 nan 8.370 nan 0.000 0.514 120 S N 0.604 116.299 115.700 -0.009 0.000 2.442 120 S HA -0.192 4.278 4.470 -0.000 0.000 0.236 120 S C 1.755 176.309 174.600 -0.078 0.000 1.007 120 S CA 1.387 59.553 58.200 -0.057 0.000 0.965 120 S CB -0.311 62.863 63.200 -0.043 0.000 0.773 120 S HN 0.462 nan 8.310 nan 0.000 0.504 121 T N -0.930 113.597 114.554 -0.044 0.000 3.067 121 T HA 0.366 4.716 4.350 -0.000 0.000 0.257 121 T C 0.533 175.205 174.700 -0.047 0.000 1.105 121 T CA -0.121 61.951 62.100 -0.047 0.000 1.104 121 T CB -0.512 68.335 68.868 -0.034 0.000 0.925 121 T HN 0.437 nan 8.240 nan 0.000 0.498 122 I N 2.310 122.864 120.570 -0.026 0.000 2.355 122 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 122 I C -0.144 175.941 176.117 -0.053 0.000 0.999 122 I CA -0.748 60.552 61.300 0.001 0.000 1.163 122 I CB 1.817 39.881 38.000 0.107 0.000 1.316 122 I HN -0.013 nan 8.210 nan 0.000 0.454 123 D N 5.151 125.493 120.400 -0.097 0.000 2.339 123 D HA 0.274 4.914 4.640 -0.000 0.000 0.217 123 D C 0.784 177.078 176.300 -0.009 0.000 1.050 123 D CA 0.426 54.367 54.000 -0.099 0.000 0.856 123 D CB 1.055 41.798 40.800 -0.094 0.000 0.922 123 D HN 0.784 nan 8.370 nan 0.000 0.518 124 G N -0.214 108.421 108.800 -0.274 0.000 2.356 124 G HA2 0.265 4.225 3.960 -0.000 0.000 0.288 124 G HA3 0.265 4.225 3.960 -0.000 0.000 0.288 124 G C -2.118 172.313 174.900 -0.782 0.000 1.302 124 G CA -0.934 43.605 45.100 -0.935 0.000 0.887 124 G HN 0.010 nan 8.290 nan 0.000 0.521 125 L N -0.302 120.280 121.223 -1.068 0.000 2.354 125 L HA 0.846 5.186 4.340 -0.000 0.000 0.269 125 L C -0.332 176.280 176.870 -0.430 0.000 1.005 125 L CA -0.761 53.738 54.840 -0.569 0.000 0.819 125 L CB 1.905 43.713 42.059 -0.418 0.000 1.311 125 L HN 0.679 nan 8.230 nan 0.000 0.423 126 L N 1.727 122.763 121.223 -0.311 0.000 2.345 126 L HA 0.720 5.060 4.340 -0.000 0.000 0.274 126 L C 0.110 176.763 176.870 -0.361 0.000 0.999 126 L CA -0.326 54.256 54.840 -0.430 0.000 0.849 126 L CB 1.152 42.758 42.059 -0.755 0.000 1.220 126 L HN 0.685 nan 8.230 nan 0.000 0.422 127 G N 4.368 113.049 108.800 -0.198 0.000 2.403 127 G HA2 0.435 4.395 3.960 -0.000 0.000 0.259 127 G HA3 0.435 4.395 3.960 -0.000 0.000 0.259 127 G C 0.059 174.887 174.900 -0.119 0.000 1.244 127 G CA -0.368 44.684 45.100 -0.080 0.000 0.849 127 G HN 0.718 nan 8.290 nan 0.000 0.532 128 L N 1.516 122.696 121.223 -0.072 0.000 3.298 128 L HA 0.317 4.657 4.340 -0.000 0.000 0.296 128 L C 1.495 178.503 176.870 0.230 0.000 1.237 128 L CA -0.300 54.499 54.840 -0.068 0.000 1.038 128 L CB 0.187 41.974 42.059 -0.454 0.000 1.423 128 L HN 0.621 nan 8.230 nan 0.000 0.605 129 A N -0.049 122.906 122.820 0.226 0.000 2.296 129 A HA 0.550 4.870 4.320 -0.000 0.000 0.276 129 A C -0.332 177.193 177.584 -0.098 0.000 1.356 129 A CA -0.130 52.030 52.037 0.205 0.000 0.825 129 A CB 0.050 19.223 19.000 0.287 0.000 1.308 129 A HN 0.060 nan 8.150 nan 0.000 0.515 130 F N -0.446 119.502 119.950 -0.004 0.000 2.389 130 F HA 0.242 4.769 4.527 -0.000 0.000 0.337 130 F C 1.756 177.538 175.800 -0.030 0.000 1.112 130 F CA 0.494 58.464 58.000 -0.050 0.000 1.192 130 F CB 1.046 39.946 39.000 -0.166 0.000 1.185 130 F HN 0.429 nan 8.300 nan 0.000 0.552 131 S N -0.116 115.654 115.700 0.116 0.000 2.474 131 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 131 S C 2.138 176.761 174.600 0.038 0.000 0.997 131 S CA 1.262 59.495 58.200 0.055 0.000 0.949 131 S CB -0.344 62.877 63.200 0.034 0.000 0.766 131 S HN 0.856 nan 8.310 nan 0.000 0.517 132 T N 1.699 116.279 114.554 0.043 0.000 2.946 132 T HA 0.051 4.401 4.350 -0.000 0.000 0.271 132 T C 1.158 175.849 174.700 -0.016 0.000 1.104 132 T CA 0.753 62.856 62.100 0.005 0.000 1.114 132 T CB -0.372 68.488 68.868 -0.014 0.000 0.867 132 T HN 0.354 nan 8.240 nan 0.000 0.513 133 L N 0.799 122.010 121.223 -0.020 0.000 2.592 133 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 133 L C 0.956 177.828 176.870 0.005 0.000 1.127 133 L CA -0.390 54.427 54.840 -0.038 0.000 0.884 133 L CB -0.416 41.586 42.059 -0.094 0.000 1.065 133 L HN 0.187 nan 8.230 nan 0.000 0.457 134 N N 0.404 119.113 118.700 0.016 0.000 2.479 134 N HA -0.071 4.669 4.740 -0.000 0.000 0.257 134 N C 1.186 176.717 175.510 0.035 0.000 1.232 134 N CA 0.515 53.581 53.050 0.026 0.000 0.920 134 N CB 0.902 39.399 38.487 0.015 0.000 1.105 134 N HN 0.053 nan 8.380 nan 0.000 0.444 135 T N -0.395 114.195 114.554 0.061 0.000 3.105 135 T HA 0.167 4.517 4.350 -0.000 0.000 0.253 135 T C 0.249 175.020 174.700 0.120 0.000 1.047 135 T CA -0.439 61.713 62.100 0.086 0.000 0.944 135 T CB -0.398 68.541 68.868 0.117 0.000 1.016 135 T HN 0.135 nan 8.240 nan 0.000 0.544 136 V N 2.268 122.243 119.914 0.102 0.000 2.637 136 V HA 0.469 4.589 4.120 -0.000 0.000 0.296 136 V C 0.526 176.661 176.094 0.068 0.000 1.046 136 V CA -0.280 62.088 62.300 0.113 0.000 1.066 136 V CB 1.151 33.017 31.823 0.073 0.000 0.968 136 V HN 0.537 nan 8.190 nan 0.000 0.483 137 S N 4.984 120.723 115.700 0.066 0.000 2.542 137 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 137 S C -1.711 172.905 174.600 0.026 0.000 1.089 137 S CA -1.388 56.832 58.200 0.034 0.000 0.961 137 S CB 2.246 65.459 63.200 0.023 0.000 1.062 137 S HN 0.604 nan 8.310 nan 0.000 0.483 138 P HA 0.123 nan 4.420 nan 0.000 0.227 138 P C 0.066 177.371 177.300 0.008 0.000 1.161 138 P CA 0.523 63.628 63.100 0.007 0.000 0.788 138 P CB -0.027 31.674 31.700 0.001 0.000 0.822 139 T N 1.642 116.202 114.554 0.009 0.000 2.779 139 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 139 T C 0.014 174.720 174.700 0.011 0.000 0.987 139 T CA -0.345 61.759 62.100 0.006 0.000 0.966 139 T CB 1.265 70.134 68.868 0.002 0.000 0.933 139 T HN 0.006 nan 8.240 nan 0.000 0.442 140 Q N 2.239 122.044 119.800 0.009 0.000 2.421 140 Q HA 0.189 4.529 4.340 -0.000 0.000 0.255 140 Q C 0.054 176.057 176.000 0.004 0.000 1.013 140 Q CA -0.335 55.475 55.803 0.011 0.000 0.895 140 Q CB 0.562 29.305 28.738 0.008 0.000 1.271 140 Q HN 0.412 nan 8.270 nan 0.000 0.460 141 Q N 1.367 121.168 119.800 0.001 0.000 2.266 141 Q HA 0.346 4.686 4.340 -0.000 0.000 0.261 141 Q C -0.827 175.165 176.000 -0.012 0.000 0.985 141 Q CA -0.481 55.316 55.803 -0.010 0.000 0.873 141 Q CB 1.545 30.271 28.738 -0.020 0.000 1.306 141 Q HN 0.386 nan 8.270 nan 0.000 0.447 142 K N 0.912 121.300 120.400 -0.019 0.000 2.237 142 K HA 0.223 4.543 4.320 -0.000 0.000 0.270 142 K C 0.459 177.046 176.600 -0.022 0.000 1.015 142 K CA -0.210 56.064 56.287 -0.021 0.000 0.949 142 K CB 0.530 33.007 32.500 -0.038 0.000 0.976 142 K HN 0.686 nan 8.250 nan 0.000 0.472 143 T N -0.995 113.555 114.554 -0.008 0.000 2.802 143 T HA -0.006 4.344 4.350 -0.000 0.000 0.305 143 T C 1.083 175.788 174.700 0.009 0.000 1.053 143 T CA -0.450 61.656 62.100 0.010 0.000 1.058 143 T CB 0.286 69.182 68.868 0.047 0.000 0.988 143 T HN 0.518 nan 8.240 nan 0.000 0.539 144 F N 1.202 121.069 119.950 -0.138 0.000 2.091 144 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 144 F C 1.796 177.554 175.800 -0.069 0.000 1.103 144 F CA 1.496 59.392 58.000 -0.173 0.000 1.228 144 F CB -0.574 38.232 39.000 -0.323 0.000 0.984 144 F HN 0.651 nan 8.300 nan 0.000 0.477 145 F N 1.568 121.437 119.950 -0.134 0.000 2.102 145 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 145 F C 2.194 177.950 175.800 -0.072 0.000 1.105 145 F CA 2.104 60.062 58.000 -0.070 0.000 1.239 145 F CB -1.107 37.961 39.000 0.112 0.000 0.991 145 F HN -0.041 nan 8.300 nan 0.000 0.474 146 D N 0.012 120.331 120.400 -0.135 0.000 2.117 146 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 146 D C 1.950 178.122 176.300 -0.213 0.000 0.987 146 D CA 1.554 55.416 54.000 -0.229 0.000 0.829 146 D CB -0.597 40.139 40.800 -0.106 0.000 0.961 146 D HN 0.453 nan 8.370 nan 0.000 0.460 147 N N -0.175 118.404 118.700 -0.201 0.000 2.244 147 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 147 N C 1.588 176.943 175.510 -0.259 0.000 1.016 147 N CA 0.843 53.770 53.050 -0.206 0.000 0.866 147 N CB 0.093 38.464 38.487 -0.194 0.000 0.980 147 N HN 0.076 nan 8.380 nan 0.000 0.430 148 A N 1.108 123.712 122.820 -0.360 0.000 2.067 148 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 148 A C 1.897 179.386 177.584 -0.159 0.000 1.156 148 A CA 0.865 52.712 52.037 -0.316 0.000 0.683 148 A CB -0.077 18.666 19.000 -0.428 0.000 0.808 148 A HN 0.142 nan 8.150 nan 0.000 0.455 149 K N 0.032 120.316 120.400 -0.194 0.000 2.103 149 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 149 K C 2.222 178.779 176.600 -0.072 0.000 1.048 149 K CA 1.107 57.305 56.287 -0.148 0.000 0.930 149 K CB -0.317 32.036 32.500 -0.245 0.000 0.716 149 K HN 0.446 nan 8.250 nan 0.000 0.444 150 A N 1.299 124.070 122.820 -0.080 0.000 1.940 150 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 150 A C 2.144 179.714 177.584 -0.023 0.000 1.176 150 A CA 2.290 54.299 52.037 -0.046 0.000 0.631 150 A CB -0.509 18.461 19.000 -0.050 0.000 0.814 150 A HN 0.417 nan 8.150 nan 0.000 0.446 151 S N -1.223 114.461 115.700 -0.026 0.000 2.503 151 S HA 0.298 4.768 4.470 -0.000 0.000 0.217 151 S C 0.657 175.279 174.600 0.036 0.000 0.999 151 S CA -0.377 57.822 58.200 -0.001 0.000 0.914 151 S CB -0.525 62.665 63.200 -0.017 0.000 0.782 151 S HN 0.353 nan 8.310 nan 0.000 0.520 152 L N 2.353 123.613 121.223 0.061 0.000 2.467 152 L HA 0.170 4.510 4.340 -0.000 0.000 0.270 152 L C 1.104 178.051 176.870 0.128 0.000 1.205 152 L CA -0.405 54.516 54.840 0.134 0.000 0.828 152 L CB 0.287 42.472 42.059 0.209 0.000 1.101 152 L HN 0.089 nan 8.230 nan 0.000 0.479 153 D N -0.164 120.331 120.400 0.158 0.000 2.218 153 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 153 D C 0.583 176.968 176.300 0.143 0.000 0.976 153 D CA 0.966 55.048 54.000 0.137 0.000 0.853 153 D CB 0.253 41.142 40.800 0.148 0.000 0.939 153 D HN 0.371 nan 8.370 nan 0.000 0.481 154 S N -0.957 114.851 115.700 0.180 0.000 2.533 154 S HA 0.352 4.822 4.470 -0.000 0.000 0.271 154 S C -2.822 171.910 174.600 0.220 0.000 1.143 154 S CA -1.287 57.014 58.200 0.168 0.000 0.891 154 S CB 2.097 65.397 63.200 0.167 0.000 1.105 154 S HN -0.257 nan 8.310 nan 0.000 0.468 155 P HA 0.310 nan 4.420 nan 0.000 0.230 155 P C -0.891 176.694 177.300 0.476 0.000 1.791 155 P CA -0.077 63.177 63.100 0.256 0.000 1.020 155 P CB -0.204 31.566 31.700 0.116 0.000 1.977 156 V N 3.130 123.349 119.914 0.509 0.000 3.114 156 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 156 V C -0.295 175.883 176.094 0.140 0.000 1.168 156 V CA -0.783 61.696 62.300 0.298 0.000 1.015 156 V CB 2.275 34.164 31.823 0.110 0.000 1.050 156 V HN 0.295 nan 8.190 nan 0.000 0.433 157 F N 0.002 119.719 119.950 -0.388 0.000 2.613 157 F HA 0.944 5.471 4.527 -0.000 0.000 0.314 157 F C -0.303 175.201 175.800 -0.493 0.000 1.075 157 F CA -0.675 56.938 58.000 -0.644 0.000 0.945 157 F CB 1.956 40.212 39.000 -1.240 0.000 1.310 157 F HN 0.533 nan 8.300 nan 0.000 0.467 158 T N -0.125 114.202 114.554 -0.380 0.000 2.893 158 T HA 0.867 5.217 4.350 -0.000 0.000 0.291 158 T C -1.021 173.459 174.700 -0.367 0.000 1.028 158 T CA -0.596 61.197 62.100 -0.511 0.000 0.995 158 T CB 1.484 69.917 68.868 -0.726 0.000 1.051 158 T HN 1.314 nan 8.240 nan 0.000 0.470 159 A N 1.780 124.338 122.820 -0.437 0.000 2.318 159 A HA 0.684 5.004 4.320 -0.000 0.000 0.317 159 A C -0.689 176.572 177.584 -0.540 0.000 1.159 159 A CA -0.642 51.095 52.037 -0.499 0.000 0.799 159 A CB 1.063 19.932 19.000 -0.218 0.000 1.194 159 A HN 0.847 nan 8.150 nan 0.000 0.479 160 D N 3.205 123.307 120.400 -0.497 0.000 2.443 160 D HA 0.362 5.002 4.640 -0.000 0.000 0.281 160 D C -0.748 175.388 176.300 -0.273 0.000 1.210 160 D CA -0.064 53.788 54.000 -0.247 0.000 0.875 160 D CB 0.057 40.831 40.800 -0.043 0.000 1.125 160 D HN 0.440 nan 8.370 nan 0.000 0.503 161 L N 1.323 122.359 121.223 -0.311 0.000 2.371 161 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 161 L C 1.360 178.146 176.870 -0.141 0.000 1.124 161 L CA -0.792 53.804 54.840 -0.407 0.000 0.816 161 L CB 1.461 43.146 42.059 -0.624 0.000 1.129 161 L HN 0.265 nan 8.230 nan 0.000 0.448 162 G N 0.640 109.418 108.800 -0.035 0.000 2.412 162 G HA2 0.270 4.230 3.960 -0.000 0.000 0.318 162 G HA3 0.270 4.230 3.960 -0.000 0.000 0.318 162 G C -1.427 173.538 174.900 0.108 0.000 1.146 162 G CA -0.310 44.838 45.100 0.081 0.000 0.882 162 G HN 0.494 nan 8.290 nan 0.000 0.501 163 Y N 2.408 122.634 120.300 -0.123 0.000 2.556 163 Y HA 0.220 4.770 4.550 -0.000 0.000 0.352 163 Y C 0.895 176.706 175.900 -0.148 0.000 1.006 163 Y CA -0.518 57.384 58.100 -0.329 0.000 1.277 163 Y CB -0.705 37.376 38.460 -0.632 0.000 1.136 163 Y HN 0.787 nan 8.280 nan 0.000 0.523 164 H N 2.788 121.657 119.070 -0.336 0.000 2.655 164 H HA -0.181 4.375 4.556 -0.000 0.000 0.313 164 H C -0.442 174.796 175.328 -0.150 0.000 1.141 164 H CA 0.934 56.795 56.048 -0.311 0.000 1.138 164 H CB -1.385 28.090 29.762 -0.478 0.000 1.446 164 H HN 0.692 nan 8.280 nan 0.000 0.415 165 A N -0.433 122.389 122.820 0.004 0.000 2.605 165 A HA 0.616 4.936 4.320 -0.000 0.000 0.294 165 A C -2.667 174.957 177.584 0.067 0.000 1.062 165 A CA -1.382 50.679 52.037 0.040 0.000 0.682 165 A CB 1.573 20.610 19.000 0.063 0.000 1.278 165 A HN -0.042 nan 8.150 nan 0.000 0.410 166 P HA 0.462 nan 4.420 nan 0.000 0.269 166 P C 0.461 177.790 177.300 0.048 0.000 1.217 166 P CA 0.532 63.666 63.100 0.057 0.000 0.783 166 P CB 0.932 32.653 31.700 0.035 0.000 0.898 167 G N -0.355 108.457 108.800 0.020 0.000 2.870 167 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 167 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 167 G C -1.643 173.212 174.900 -0.074 0.000 1.324 167 G CA -0.484 44.591 45.100 -0.042 0.000 0.808 167 G HN 0.414 nan 8.290 nan 0.000 0.535 168 T N -0.222 114.238 114.554 -0.158 0.000 2.952 168 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 168 T C -1.848 172.674 174.700 -0.296 0.000 1.064 168 T CA -0.196 61.831 62.100 -0.121 0.000 1.008 168 T CB 1.532 70.389 68.868 -0.017 0.000 1.078 168 T HN 0.331 nan 8.240 nan 0.000 0.459 169 Y N 2.076 122.335 120.300 -0.069 0.000 2.331 169 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 169 Y C 0.760 176.638 175.900 -0.037 0.000 0.976 169 Y CA -0.608 57.437 58.100 -0.091 0.000 1.137 169 Y CB 1.127 39.589 38.460 0.003 0.000 1.172 169 Y HN 0.568 nan 8.280 nan 0.000 0.478 170 N N 2.981 121.637 118.700 -0.074 0.000 2.361 170 N HA 0.549 5.289 4.740 -0.000 0.000 0.302 170 N C -1.749 173.606 175.510 -0.259 0.000 1.074 170 N CA -0.691 52.292 53.050 -0.112 0.000 0.850 170 N CB 1.391 39.525 38.487 -0.589 0.000 1.228 170 N HN 0.288 nan 8.380 nan 0.000 0.491 171 F N 0.369 120.439 119.950 0.199 0.000 2.493 171 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 171 F C 1.141 177.152 175.800 0.351 0.000 1.126 171 F CA -0.327 57.833 58.000 0.266 0.000 0.937 171 F CB 1.969 41.149 39.000 0.300 0.000 1.146 171 F HN 0.706 nan 8.300 nan 0.000 0.442 172 G N 2.463 111.520 108.800 0.427 0.000 2.176 172 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 172 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 172 G C -0.401 174.768 174.900 0.449 0.000 0.986 172 G CA 0.132 45.487 45.100 0.426 0.000 0.643 172 G HN 0.987 nan 8.290 nan 0.000 0.522 173 F N -1.425 118.627 119.950 0.171 0.000 2.693 173 F HA 0.788 5.315 4.527 -0.000 0.000 0.309 173 F C -0.984 174.916 175.800 0.166 0.000 1.129 173 F CA -2.644 55.446 58.000 0.150 0.000 0.948 173 F CB 0.825 39.908 39.000 0.138 0.000 1.315 173 F HN 0.024 nan 8.300 nan 0.000 0.447 174 I N 2.297 122.998 120.570 0.217 0.000 2.328 174 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 174 I C -0.770 175.520 176.117 0.289 0.000 1.012 174 I CA -0.488 60.937 61.300 0.208 0.000 1.195 174 I CB 1.180 39.330 38.000 0.249 0.000 1.350 174 I HN 0.552 nan 8.210 nan 0.000 0.464 175 D N 5.138 125.675 120.400 0.230 0.000 2.359 175 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 175 D C 1.456 177.727 176.300 -0.049 0.000 1.264 175 D CA -0.107 54.006 54.000 0.188 0.000 0.911 175 D CB 1.023 41.943 40.800 0.200 0.000 1.056 175 D HN 0.661 nan 8.370 nan 0.000 0.499 176 T N -0.419 114.087 114.554 -0.079 0.000 3.051 176 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 176 T C 1.565 175.909 174.700 -0.594 0.000 1.127 176 T CA 1.313 63.179 62.100 -0.389 0.000 1.107 176 T CB -0.387 68.361 68.868 -0.200 0.000 0.898 176 T HN 0.379 nan 8.240 nan 0.000 0.517 177 T N -1.833 112.524 114.554 -0.328 0.000 3.129 177 T HA 0.519 4.869 4.350 -0.000 0.000 0.251 177 T C 1.795 176.329 174.700 -0.277 0.000 1.117 177 T CA 0.237 62.174 62.100 -0.272 0.000 1.034 177 T CB -0.192 68.600 68.868 -0.127 0.000 0.968 177 T HN 0.438 nan 8.240 nan 0.000 0.526 178 A N 0.400 123.007 122.820 -0.356 0.000 2.308 178 A HA 0.537 4.857 4.320 -0.000 0.000 0.217 178 A C 0.341 177.783 177.584 -0.236 0.000 1.216 178 A CA -0.415 51.486 52.037 -0.227 0.000 0.864 178 A CB -0.363 18.558 19.000 -0.132 0.000 0.902 178 A HN 0.832 nan 8.150 nan 0.000 0.499 179 Y N -2.900 117.161 120.300 -0.397 0.000 2.655 179 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 179 Y C -0.214 175.575 175.900 -0.185 0.000 1.154 179 Y CA -0.746 57.178 58.100 -0.292 0.000 1.055 179 Y CB 0.521 38.721 38.460 -0.434 0.000 1.295 179 Y HN 0.011 nan 8.280 nan 0.000 0.465 180 T N -1.138 113.450 114.554 0.057 0.000 2.950 180 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 180 T C 0.621 175.377 174.700 0.094 0.000 1.035 180 T CA -0.142 61.957 62.100 -0.003 0.000 1.028 180 T CB 1.007 69.866 68.868 -0.016 0.000 1.109 180 T HN 2.162 nan 8.240 nan 0.000 0.514 181 G N 1.650 110.468 108.800 0.031 0.000 2.574 181 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.282 181 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.282 181 G C 0.093 175.066 174.900 0.123 0.000 1.257 181 G CA 0.226 45.352 45.100 0.043 0.000 0.956 181 G HN 2.081 nan 8.290 nan 0.000 0.560 182 S N -1.086 114.663 115.700 0.082 0.000 2.648 182 S HA 0.764 5.234 4.470 -0.000 0.000 0.305 182 S C -0.036 174.536 174.600 -0.048 0.000 1.094 182 S CA -0.669 57.585 58.200 0.090 0.000 0.983 182 S CB 1.981 65.212 63.200 0.051 0.000 1.101 182 S HN 0.922 nan 8.310 nan 0.000 0.514 183 I N 1.803 122.279 120.570 -0.156 0.000 2.441 183 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 183 I C 0.201 176.149 176.117 -0.281 0.000 1.049 183 I CA 0.106 61.191 61.300 -0.359 0.000 1.381 183 I CB 1.034 38.707 38.000 -0.545 0.000 1.409 183 I HN 0.599 nan 8.210 nan 0.000 0.523 184 T N 5.645 120.021 114.554 -0.297 0.000 2.794 184 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 184 T C -0.650 173.859 174.700 -0.317 0.000 0.987 184 T CA -0.299 61.693 62.100 -0.181 0.000 0.993 184 T CB 0.433 69.248 68.868 -0.089 0.000 0.939 184 T HN 0.152 nan 8.240 nan 0.000 0.449 185 Y N 1.190 121.467 120.300 -0.038 0.000 2.376 185 Y HA 0.617 5.167 4.550 -0.000 0.000 0.325 185 Y C 0.984 176.887 175.900 0.006 0.000 1.199 185 Y CA -0.479 57.593 58.100 -0.046 0.000 1.206 185 Y CB 1.909 40.344 38.460 -0.042 0.000 1.229 185 Y HN 0.490 nan 8.280 nan 0.000 0.480 186 T N 1.083 115.741 114.554 0.172 0.000 2.900 186 T HA 0.727 5.077 4.350 -0.000 0.000 0.303 186 T C -0.978 173.841 174.700 0.199 0.000 1.142 186 T CA -0.658 61.551 62.100 0.183 0.000 1.007 186 T CB 0.695 69.690 68.868 0.212 0.000 1.156 186 T HN 0.832 nan 8.240 nan 0.000 0.490 187 A N 2.314 125.254 122.820 0.201 0.000 2.445 187 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 187 A C -0.202 177.521 177.584 0.233 0.000 1.075 187 A CA -0.199 51.946 52.037 0.180 0.000 0.777 187 A CB 0.134 19.218 19.000 0.139 0.000 1.013 187 A HN 0.711 nan 8.150 nan 0.000 0.493 188 V N 1.659 121.691 119.914 0.197 0.000 2.555 188 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 188 V C 0.421 176.572 176.094 0.094 0.000 1.038 188 V CA -0.400 62.029 62.300 0.216 0.000 0.887 188 V CB 1.859 33.835 31.823 0.256 0.000 0.991 188 V HN 0.958 nan 8.190 nan 0.000 0.434 189 S N 2.187 117.945 115.700 0.096 0.000 2.442 189 S HA 0.356 4.826 4.470 -0.000 0.000 0.297 189 S C 0.852 175.395 174.600 -0.096 0.000 1.131 189 S CA 0.082 58.286 58.200 0.007 0.000 1.092 189 S CB 1.163 64.395 63.200 0.053 0.000 0.998 189 S HN 1.004 nan 8.310 nan 0.000 0.478 190 T N 1.865 116.266 114.554 -0.256 0.000 3.145 190 T HA 0.250 4.600 4.350 -0.000 0.000 0.255 190 T C 1.279 175.840 174.700 -0.232 0.000 1.039 190 T CA -0.220 61.615 62.100 -0.442 0.000 0.928 190 T CB -0.079 68.281 68.868 -0.846 0.000 1.029 190 T HN 0.641 nan 8.240 nan 0.000 0.554 191 K N 0.847 121.182 120.400 -0.109 0.000 2.211 191 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 191 K C 1.579 178.157 176.600 -0.036 0.000 1.047 191 K CA 1.046 57.296 56.287 -0.061 0.000 0.935 191 K CB 0.099 32.587 32.500 -0.020 0.000 0.728 191 K HN 0.238 nan 8.250 nan 0.000 0.452 192 Q N -1.112 118.689 119.800 0.002 0.000 2.219 192 Q HA 0.138 4.478 4.340 -0.000 0.000 0.209 192 Q C 0.748 176.651 176.000 -0.163 0.000 0.854 192 Q CA 0.694 56.511 55.803 0.023 0.000 0.960 192 Q CB 1.521 30.391 28.738 0.220 0.000 1.116 192 Q HN 0.550 nan 8.270 nan 0.000 0.500 193 G N 0.574 109.269 108.800 -0.175 0.000 2.176 193 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 193 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 193 G C -0.094 174.740 174.900 -0.110 0.000 0.979 193 G CA 0.028 44.999 45.100 -0.214 0.000 0.641 193 G HN 0.252 nan 8.290 nan 0.000 0.530 194 F N -1.376 118.716 119.950 0.237 0.000 2.509 194 F HA 0.726 5.253 4.527 -0.000 0.000 0.334 194 F C 0.326 176.360 175.800 0.390 0.000 1.060 194 F CA -1.651 56.560 58.000 0.353 0.000 0.997 194 F CB 0.625 39.817 39.000 0.320 0.000 1.271 194 F HN 0.005 nan 8.300 nan 0.000 0.488 195 W N 1.882 123.657 121.300 0.791 0.000 1.836 195 W HA 0.284 4.944 4.660 -0.000 0.000 0.449 195 W C 0.054 176.919 176.519 0.577 0.000 0.787 195 W CA -0.180 57.566 57.345 0.667 0.000 1.729 195 W CB -0.263 29.557 29.460 0.601 0.000 1.802 195 W HN 0.295 nan 8.180 nan 0.000 0.257 196 E N 4.003 124.570 120.200 0.613 0.000 2.197 196 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 196 E C -0.326 176.584 176.600 0.517 0.000 0.995 196 E CA -0.665 56.039 56.400 0.507 0.000 0.808 196 E CB 1.219 31.126 29.700 0.345 0.000 1.093 196 E HN 0.347 nan 8.360 nan 0.000 0.394 197 W N 1.973 123.393 121.300 0.200 0.000 3.018 197 W HA 0.475 5.135 4.660 -0.000 0.000 0.352 197 W C -1.716 174.877 176.519 0.123 0.000 1.230 197 W CA -1.064 56.370 57.345 0.149 0.000 1.162 197 W CB 0.490 30.036 29.460 0.144 0.000 1.483 197 W HN 0.244 nan 8.180 nan 0.000 0.584 198 T N 2.037 116.669 114.554 0.130 0.000 2.833 198 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 198 T C -0.110 174.524 174.700 -0.109 0.000 1.015 198 T CA -0.187 61.851 62.100 -0.105 0.000 0.963 198 T CB 1.168 70.056 68.868 0.034 0.000 0.955 198 T HN 0.531 nan 8.240 nan 0.000 0.449 199 S N 2.069 117.452 115.700 -0.529 0.000 2.572 199 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 199 S C 1.657 176.302 174.600 0.076 0.000 1.341 199 S CA -0.093 57.996 58.200 -0.185 0.000 1.043 199 S CB 0.429 63.468 63.200 -0.269 0.000 0.887 199 S HN 0.820 nan 8.310 nan 0.000 0.516 200 T N 1.529 116.216 114.554 0.222 0.000 3.100 200 T HA 0.511 4.861 4.350 -0.000 0.000 0.253 200 T C 1.011 175.874 174.700 0.272 0.000 1.118 200 T CA 0.315 62.562 62.100 0.246 0.000 1.058 200 T CB -0.364 68.669 68.868 0.275 0.000 0.953 200 T HN 1.228 nan 8.240 nan 0.000 0.515 201 G N 0.612 109.536 108.800 0.208 0.000 2.350 201 G HA2 0.410 4.370 3.960 -0.000 0.000 0.276 201 G HA3 0.410 4.370 3.960 -0.000 0.000 0.276 201 G C -1.917 172.824 174.900 -0.265 0.000 1.313 201 G CA -0.479 44.503 45.100 -0.197 0.000 0.903 201 G HN 0.808 nan 8.290 nan 0.000 0.490 202 Y N -2.173 117.557 120.300 -0.951 0.000 2.656 202 Y HA 0.912 5.462 4.550 -0.000 0.000 0.334 202 Y C -0.432 175.093 175.900 -0.626 0.000 1.179 202 Y CA -1.067 56.685 58.100 -0.579 0.000 1.050 202 Y CB 1.129 39.362 38.460 -0.378 0.000 1.308 202 Y HN 1.931 nan 8.280 nan 0.000 0.456 203 A N 1.155 123.674 122.820 -0.502 0.000 2.498 203 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 203 A C -1.990 175.419 177.584 -0.293 0.000 1.075 203 A CA -0.880 50.923 52.037 -0.389 0.000 0.714 203 A CB 1.692 20.604 19.000 -0.146 0.000 1.299 203 A HN 0.858 nan 8.150 nan 0.000 0.407 204 V N 2.400 122.244 119.914 -0.117 0.000 2.370 204 V HA 0.611 4.731 4.120 -0.000 0.000 0.283 204 V C 1.254 177.325 176.094 -0.037 0.000 1.023 204 V CA 0.862 63.167 62.300 0.010 0.000 0.857 204 V CB 0.206 32.075 31.823 0.076 0.000 0.985 204 V HN 2.179 nan 8.190 nan 0.000 0.443 205 G N 5.237 114.030 108.800 -0.012 0.000 2.634 205 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.309 205 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.309 205 G C 0.920 175.788 174.900 -0.053 0.000 1.265 205 G CA 0.601 45.678 45.100 -0.039 0.000 0.998 205 G HN 1.533 nan 8.290 nan 0.000 0.551 206 S N 0.884 116.553 115.700 -0.053 0.000 2.660 206 S HA 0.535 5.005 4.470 -0.000 0.000 0.227 206 S C 1.176 175.745 174.600 -0.052 0.000 0.948 206 S CA 0.783 58.953 58.200 -0.050 0.000 0.948 206 S CB 0.113 63.287 63.200 -0.044 0.000 0.779 206 S HN 1.711 nan 8.310 nan 0.000 0.487 207 G N 1.569 110.333 108.800 -0.060 0.000 2.510 207 G HA2 0.485 4.445 3.960 -0.000 0.000 0.280 207 G HA3 0.485 4.445 3.960 -0.000 0.000 0.280 207 G C -0.039 174.819 174.900 -0.070 0.000 1.386 207 G CA -0.276 44.786 45.100 -0.064 0.000 1.047 207 G HN 0.459 nan 8.290 nan 0.000 0.527 208 T N -2.268 112.238 114.554 -0.080 0.000 2.907 208 T HA 0.407 4.756 4.350 -0.000 0.000 0.298 208 T C -0.298 174.332 174.700 -0.116 0.000 1.017 208 T CA -0.505 61.554 62.100 -0.069 0.000 1.118 208 T CB 1.060 69.889 68.868 -0.065 0.000 0.948 208 T HN 0.270 nan 8.240 nan 0.000 0.531 209 F N 3.062 122.883 119.950 -0.215 0.000 2.472 209 F HA 0.361 4.888 4.527 -0.000 0.000 0.364 209 F C 0.337 175.977 175.800 -0.267 0.000 1.090 209 F CA -0.673 57.164 58.000 -0.271 0.000 1.188 209 F CB 0.536 39.422 39.000 -0.191 0.000 1.105 209 F HN 0.364 nan 8.300 nan 0.000 0.536 210 K N 4.897 124.773 120.400 -0.874 0.000 2.234 210 K HA 0.175 4.495 4.320 -0.000 0.000 0.277 210 K C -0.323 175.892 176.600 -0.641 0.000 1.038 210 K CA -0.405 55.510 56.287 -0.620 0.000 0.888 210 K CB 1.197 33.303 32.500 -0.656 0.000 1.091 210 K HN 0.622 nan 8.250 nan 0.000 0.467 211 S N 1.383 116.969 115.700 -0.191 0.000 2.423 211 S HA 0.199 4.669 4.470 -0.000 0.000 0.302 211 S C 0.098 174.678 174.600 -0.032 0.000 1.143 211 S CA -0.424 57.767 58.200 -0.015 0.000 1.080 211 S CB 0.182 63.467 63.200 0.142 0.000 1.081 211 S HN 0.505 nan 8.310 nan 0.000 0.522 212 T N 2.128 116.663 114.554 -0.031 0.000 3.071 212 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 212 T C -0.322 174.400 174.700 0.037 0.000 1.042 212 T CA -0.566 61.544 62.100 0.018 0.000 1.028 212 T CB 1.180 70.071 68.868 0.040 0.000 1.068 212 T HN 0.898 nan 8.240 nan 0.000 0.451 213 S N 5.134 120.854 115.700 0.034 0.000 2.533 213 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 213 S C 0.039 174.639 174.600 -0.001 0.000 1.304 213 S CA -0.546 57.669 58.200 0.026 0.000 1.063 213 S CB -0.257 62.959 63.200 0.027 0.000 0.881 213 S HN 0.655 nan 8.310 nan 0.000 0.493 214 I N 2.899 123.450 120.570 -0.032 0.000 2.464 214 I HA 0.221 4.391 4.170 -0.000 0.000 0.277 214 I C -0.095 175.934 176.117 -0.146 0.000 1.040 214 I CA -0.573 60.686 61.300 -0.068 0.000 1.153 214 I CB 1.144 39.121 38.000 -0.038 0.000 1.274 214 I HN 0.656 nan 8.210 nan 0.000 0.469 215 D N 5.374 125.713 120.400 -0.102 0.000 2.371 215 D HA 0.444 5.084 4.640 -0.000 0.000 0.256 215 D C 0.000 176.239 176.300 -0.101 0.000 1.193 215 D CA 0.544 54.481 54.000 -0.105 0.000 0.881 215 D CB 1.438 42.220 40.800 -0.030 0.000 1.143 215 D HN 0.725 nan 8.370 nan 0.000 0.473 216 G N 2.401 111.120 108.800 -0.135 0.000 2.645 216 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 216 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 216 G C -0.884 174.118 174.900 0.169 0.000 1.415 216 G CA -0.774 44.341 45.100 0.025 0.000 0.785 216 G HN 0.582 nan 8.290 nan 0.000 0.483 217 I N -2.043 118.716 120.570 0.315 0.000 2.530 217 I HA 0.845 5.015 4.170 -0.000 0.000 0.297 217 I C 0.181 176.677 176.117 0.631 0.000 1.011 217 I CA -1.270 60.300 61.300 0.451 0.000 1.107 217 I CB 2.350 40.459 38.000 0.181 0.000 1.285 217 I HN 0.653 nan 8.210 nan 0.000 0.436 218 A N 3.822 127.071 122.820 0.715 0.000 2.310 218 A HA 0.417 4.737 4.320 -0.000 0.000 0.300 218 A C -0.719 177.180 177.584 0.523 0.000 1.269 218 A CA -0.111 52.285 52.037 0.599 0.000 0.909 218 A CB -0.020 19.203 19.000 0.372 0.000 1.144 218 A HN 0.749 nan 8.150 nan 0.000 0.540 219 D N 2.630 123.276 120.400 0.410 0.000 2.389 219 D HA 0.223 4.863 4.640 -0.000 0.000 0.256 219 D C 1.328 177.788 176.300 0.266 0.000 1.239 219 D CA 0.282 54.475 54.000 0.322 0.000 0.925 219 D CB 1.081 42.035 40.800 0.256 0.000 1.145 219 D HN 0.466 nan 8.370 nan 0.000 0.542 220 T N -0.237 114.460 114.554 0.238 0.000 3.007 220 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 220 T C 1.622 176.450 174.700 0.213 0.000 1.107 220 T CA 0.767 62.991 62.100 0.207 0.000 1.118 220 T CB 0.038 69.035 68.868 0.215 0.000 0.889 220 T HN 0.308 nan 8.240 nan 0.000 0.506 221 G N 0.477 109.398 108.800 0.201 0.000 3.233 221 G HA2 0.311 4.271 3.960 -0.000 0.000 0.227 221 G HA3 0.311 4.271 3.960 -0.000 0.000 0.227 221 G C 0.110 175.114 174.900 0.175 0.000 1.175 221 G CA -0.270 44.938 45.100 0.181 0.000 0.781 221 G HN 0.488 nan 8.290 nan 0.000 0.542 222 T N 0.067 114.738 114.554 0.194 0.000 2.797 222 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 222 T C 1.385 176.200 174.700 0.192 0.000 0.991 222 T CA -0.370 61.847 62.100 0.196 0.000 0.979 222 T CB 1.936 70.934 68.868 0.217 0.000 0.943 222 T HN -0.008 nan 8.240 nan 0.000 0.444 223 T N 3.056 117.704 114.554 0.156 0.000 2.737 223 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 223 T C 0.945 175.649 174.700 0.008 0.000 1.038 223 T CA 1.032 63.189 62.100 0.095 0.000 1.144 223 T CB -0.102 68.763 68.868 -0.005 0.000 0.866 223 T HN 0.334 nan 8.240 nan 0.000 0.434 224 L N 0.284 121.459 121.223 -0.081 0.000 2.397 224 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 224 L C -0.573 176.093 176.870 -0.341 0.000 1.040 224 L CA -1.320 53.329 54.840 -0.318 0.000 0.800 224 L CB 0.750 42.446 42.059 -0.605 0.000 1.324 224 L HN 0.070 nan 8.230 nan 0.000 0.469 225 L N 0.934 121.881 121.223 -0.459 0.000 2.262 225 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 225 L C -1.306 175.207 176.870 -0.594 0.000 1.035 225 L CA 0.108 54.685 54.840 -0.438 0.000 0.820 225 L CB 0.071 41.885 42.059 -0.408 0.000 1.204 225 L HN 0.181 nan 8.230 nan 0.000 0.424 226 Y N 6.049 126.169 120.300 -0.300 0.000 2.342 226 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 226 Y C -0.152 175.525 175.900 -0.372 0.000 0.965 226 Y CA -0.370 57.574 58.100 -0.259 0.000 1.159 226 Y CB 1.125 39.488 38.460 -0.163 0.000 1.157 226 Y HN 0.487 nan 8.280 nan 0.000 0.486 227 L N 4.722 125.806 121.223 -0.232 0.000 2.277 227 L HA 0.635 4.975 4.340 -0.000 0.000 0.254 227 L C -2.528 174.231 176.870 -0.185 0.000 1.044 227 L CA -2.747 51.907 54.840 -0.311 0.000 0.842 227 L CB 2.623 44.414 42.059 -0.446 0.000 1.422 227 L HN 0.310 nan 8.230 nan 0.000 0.422 228 P HA 0.015 nan 4.420 nan 0.000 0.267 228 P C -0.058 177.194 177.300 -0.080 0.000 1.200 228 P CA 0.095 63.132 63.100 -0.105 0.000 0.772 228 P CB 0.744 32.385 31.700 -0.099 0.000 0.855 229 A N 2.607 125.414 122.820 -0.022 0.000 1.917 229 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 229 A C 2.287 179.881 177.584 0.017 0.000 1.182 229 A CA 2.641 54.693 52.037 0.025 0.000 0.633 229 A CB -1.891 17.135 19.000 0.044 0.000 0.819 229 A HN 0.546 nan 8.150 nan 0.000 0.448 230 T N -1.202 113.348 114.554 -0.007 0.000 2.867 230 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 230 T C 1.746 176.424 174.700 -0.036 0.000 1.057 230 T CA 1.621 63.723 62.100 0.003 0.000 1.136 230 T CB -0.372 68.505 68.868 0.015 0.000 0.874 230 T HN 0.137 nan 8.240 nan 0.000 0.466 231 V N 0.954 120.778 119.914 -0.149 0.000 2.323 231 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 231 V C 2.704 178.667 176.094 -0.218 0.000 1.041 231 V CA 1.402 63.485 62.300 -0.363 0.000 1.025 231 V CB -0.558 30.923 31.823 -0.571 0.000 0.656 231 V HN 0.348 nan 8.190 nan 0.000 0.451 232 V N -0.233 119.579 119.914 -0.171 0.000 2.407 232 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 232 V C 2.579 178.632 176.094 -0.068 0.000 1.055 232 V CA 2.255 64.466 62.300 -0.150 0.000 1.049 232 V CB -0.674 31.099 31.823 -0.083 0.000 0.662 232 V HN 0.530 nan 8.190 nan 0.000 0.455 233 S N 0.146 115.859 115.700 0.022 0.000 2.368 233 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 233 S C 2.244 176.881 174.600 0.061 0.000 1.030 233 S CA 1.427 59.681 58.200 0.089 0.000 0.999 233 S CB -0.483 62.792 63.200 0.126 0.000 0.844 233 S HN 0.659 nan 8.310 nan 0.000 0.459 234 A N 0.346 123.198 122.820 0.054 0.000 1.940 234 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 234 A C 1.929 179.535 177.584 0.036 0.000 1.176 234 A CA 1.690 53.775 52.037 0.079 0.000 0.631 234 A CB -0.903 18.202 19.000 0.174 0.000 0.814 234 A HN 0.610 nan 8.150 nan 0.000 0.446 235 Y N -1.140 119.091 120.300 -0.114 0.000 2.089 235 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 235 Y C 2.055 177.737 175.900 -0.364 0.000 1.139 235 Y CA 1.930 59.866 58.100 -0.274 0.000 1.123 235 Y CB -0.586 37.565 38.460 -0.516 0.000 0.980 235 Y HN 0.425 nan 8.280 nan 0.000 0.493 236 W N -0.060 121.099 121.300 -0.235 0.000 2.699 236 W HA 0.040 4.700 4.660 -0.000 0.000 0.249 236 W C 2.449 178.852 176.519 -0.193 0.000 1.280 236 W CA 0.762 57.930 57.345 -0.296 0.000 1.345 236 W CB -0.383 28.862 29.460 -0.358 0.000 1.128 236 W HN 0.175 nan 8.180 nan 0.000 0.642 237 A N -0.112 122.718 122.820 0.016 0.000 2.076 237 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 237 A C 1.826 179.380 177.584 -0.051 0.000 1.160 237 A CA 1.136 53.182 52.037 0.015 0.000 0.653 237 A CB -0.303 18.707 19.000 0.016 0.000 0.801 237 A HN 0.198 nan 8.150 nan 0.000 0.455 238 Q N -0.464 119.231 119.800 -0.175 0.000 2.280 238 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 238 Q C -0.644 175.246 176.000 -0.184 0.000 0.903 238 Q CA 0.272 55.959 55.803 -0.195 0.000 0.948 238 Q CB 0.291 28.867 28.738 -0.270 0.000 1.058 238 Q HN 0.354 nan 8.270 nan 0.000 0.493 239 V N 1.646 121.500 119.914 -0.100 0.000 2.349 239 V HA 0.101 4.221 4.120 -0.000 0.000 0.284 239 V C 1.171 177.322 176.094 0.095 0.000 1.014 239 V CA -0.122 62.181 62.300 0.006 0.000 0.826 239 V CB 1.556 33.441 31.823 0.104 0.000 1.009 239 V HN 0.211 nan 8.190 nan 0.000 0.431 240 S N 3.102 118.847 115.700 0.076 0.000 2.423 240 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 240 S C 1.762 176.425 174.600 0.105 0.000 1.014 240 S CA 1.094 59.340 58.200 0.076 0.000 0.965 240 S CB -0.072 63.161 63.200 0.055 0.000 0.785 240 S HN 0.889 nan 8.310 nan 0.000 0.495 241 G N 0.746 109.633 108.800 0.144 0.000 3.042 241 G HA2 0.522 4.482 3.960 -0.000 0.000 0.212 241 G HA3 0.522 4.482 3.960 -0.000 0.000 0.212 241 G C 0.352 175.356 174.900 0.174 0.000 1.166 241 G CA 0.112 45.302 45.100 0.149 0.000 0.767 241 G HN 0.769 nan 8.290 nan 0.000 0.546 242 A N 0.727 123.678 122.820 0.219 0.000 2.388 242 A HA 0.664 4.984 4.320 -0.000 0.000 0.257 242 A C 0.254 177.924 177.584 0.144 0.000 1.095 242 A CA -0.269 51.892 52.037 0.206 0.000 0.791 242 A CB 0.371 19.562 19.000 0.319 0.000 1.029 242 A HN 0.490 nan 8.150 nan 0.000 0.489 243 K N 0.611 121.049 120.400 0.063 0.000 2.536 243 K HA 0.603 4.923 4.320 -0.000 0.000 0.269 243 K C -0.639 175.858 176.600 -0.172 0.000 0.965 243 K CA -0.524 55.771 56.287 0.013 0.000 0.860 243 K CB 1.479 33.975 32.500 -0.008 0.000 1.423 243 K HN 0.405 nan 8.250 nan 0.000 0.438 244 S N 0.728 116.187 115.700 -0.400 0.000 2.528 244 S HA 0.150 4.620 4.470 -0.000 0.000 0.277 244 S C -0.556 173.866 174.600 -0.297 0.000 1.297 244 S CA -0.412 57.397 58.200 -0.652 0.000 1.052 244 S CB 0.365 63.082 63.200 -0.806 0.000 0.917 244 S HN 0.555 nan 8.310 nan 0.000 0.492 245 S N 3.704 119.273 115.700 -0.218 0.000 2.474 245 S HA 0.362 4.832 4.470 -0.000 0.000 0.321 245 S C 1.071 175.632 174.600 -0.065 0.000 1.080 245 S CA -0.798 57.344 58.200 -0.096 0.000 1.106 245 S CB 0.888 64.071 63.200 -0.028 0.000 0.984 245 S HN 0.766 nan 8.310 nan 0.000 0.464 246 S N 3.813 119.478 115.700 -0.058 0.000 2.356 246 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 246 S C 2.243 176.837 174.600 -0.011 0.000 1.032 246 S CA 1.665 59.843 58.200 -0.036 0.000 1.005 246 S CB -0.527 62.652 63.200 -0.035 0.000 0.867 246 S HN 0.963 nan 8.310 nan 0.000 0.449 247 S N 1.428 117.122 115.700 -0.009 0.000 2.387 247 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 247 S C 1.846 176.450 174.600 0.007 0.000 1.026 247 S CA 0.978 59.176 58.200 -0.003 0.000 0.972 247 S CB -0.672 62.524 63.200 -0.007 0.000 0.814 247 S HN 0.295 nan 8.310 nan 0.000 0.477 248 V N 1.384 121.315 119.914 0.028 0.000 2.719 248 V HA 0.299 4.419 4.120 -0.000 0.000 0.252 248 V C 1.837 177.983 176.094 0.087 0.000 1.065 248 V CA 0.946 63.276 62.300 0.050 0.000 1.086 248 V CB -1.005 30.885 31.823 0.112 0.000 0.700 248 V HN 0.860 nan 8.190 nan 0.000 0.467 249 G N -0.801 108.072 108.800 0.121 0.000 2.173 249 G HA2 0.234 4.194 3.960 -0.000 0.000 0.174 249 G HA3 0.234 4.194 3.960 -0.000 0.000 0.174 249 G C 0.252 175.321 174.900 0.282 0.000 1.025 249 G CA -0.220 44.968 45.100 0.146 0.000 0.706 249 G HN 1.340 nan 8.290 nan 0.000 0.499 250 G N -1.789 107.131 108.800 0.200 0.000 2.327 250 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 250 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 250 G C -0.744 173.999 174.900 -0.260 0.000 1.290 250 G CA -0.559 44.538 45.100 -0.006 0.000 0.857 250 G HN 0.712 nan 8.290 nan 0.000 0.520 251 Y N 0.077 120.102 120.300 -0.459 0.000 2.526 251 Y HA 0.385 4.935 4.550 -0.000 0.000 0.330 251 Y C 1.264 176.784 175.900 -0.634 0.000 1.156 251 Y CA 0.589 58.300 58.100 -0.649 0.000 1.419 251 Y CB 1.125 38.852 38.460 -1.222 0.000 1.250 251 Y HN 0.582 nan 8.280 nan 0.000 0.540 252 V N 2.364 122.130 119.914 -0.247 0.000 3.001 252 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 252 V C -0.945 175.146 176.094 -0.005 0.000 1.099 252 V CA -1.242 60.995 62.300 -0.106 0.000 0.989 252 V CB 2.022 33.828 31.823 -0.029 0.000 1.040 252 V HN 0.658 nan 8.190 nan 0.000 0.434 253 F N 0.061 119.965 119.950 -0.077 0.000 2.713 253 F HA 0.974 5.501 4.527 -0.000 0.000 0.311 253 F C -3.330 172.506 175.800 0.060 0.000 1.141 253 F CA -2.721 55.282 58.000 0.004 0.000 0.939 253 F CB 0.901 39.944 39.000 0.071 0.000 1.325 253 F HN 0.366 nan 8.300 nan 0.000 0.453 254 P HA 0.201 nan 4.420 nan 0.000 0.271 254 P C 0.255 177.535 177.300 -0.032 0.000 1.220 254 P CA -0.228 62.865 63.100 -0.013 0.000 0.768 254 P CB 0.894 32.655 31.700 0.102 0.000 0.848 255 c N 1.512 120.029 118.600 -0.139 0.000 2.410 255 c HA -0.136 4.434 4.570 -0.000 0.000 0.281 255 c C 2.544 176.712 174.090 0.129 0.000 1.318 255 c CA 1.798 58.103 56.329 -0.039 0.000 1.776 255 c CB -1.781 40.699 42.510 -0.051 0.000 1.942 255 c HN 0.660 nan 8.230 nan 0.000 0.508 256 S N 1.164 116.930 115.700 0.111 0.000 2.547 256 S HA 0.171 4.641 4.470 -0.000 0.000 0.235 256 S C 0.837 175.536 174.600 0.166 0.000 0.980 256 S CA 0.623 58.896 58.200 0.121 0.000 0.941 256 S CB -0.387 62.862 63.200 0.082 0.000 0.763 256 S HN 0.611 nan 8.310 nan 0.000 0.532 257 A N 1.670 124.642 122.820 0.253 0.000 2.462 257 A HA 0.467 4.787 4.320 -0.000 0.000 0.243 257 A C 0.387 178.088 177.584 0.195 0.000 1.076 257 A CA -0.137 52.044 52.037 0.239 0.000 0.773 257 A CB -0.050 19.152 19.000 0.336 0.000 1.010 257 A HN 0.331 nan 8.150 nan 0.000 0.493 258 T N 4.203 118.829 114.554 0.119 0.000 2.794 258 T HA 0.399 4.749 4.350 -0.000 0.000 0.304 258 T C 0.197 174.925 174.700 0.046 0.000 0.973 258 T CA 0.056 62.209 62.100 0.087 0.000 0.972 258 T CB -0.420 68.486 68.868 0.062 0.000 0.952 258 T HN 0.428 nan 8.240 nan 0.000 0.509 259 L N 5.842 127.087 121.223 0.037 0.000 2.417 259 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 259 L C -1.449 175.401 176.870 -0.033 0.000 1.158 259 L CA -1.989 52.830 54.840 -0.036 0.000 0.819 259 L CB 0.178 42.212 42.059 -0.042 0.000 1.112 259 L HN 0.339 nan 8.230 nan 0.000 0.458 260 P HA 0.100 nan 4.420 nan 0.000 0.274 260 P C -0.579 176.767 177.300 0.076 0.000 1.231 260 P CA -0.512 62.556 63.100 -0.053 0.000 0.790 260 P CB 0.951 32.555 31.700 -0.159 0.000 0.951 261 S N 1.333 117.062 115.700 0.048 0.000 2.608 261 S HA 0.405 4.875 4.470 -0.000 0.000 0.261 261 S C -0.490 174.230 174.600 0.200 0.000 1.314 261 S CA -0.372 57.867 58.200 0.066 0.000 0.992 261 S CB 0.119 63.308 63.200 -0.018 0.000 0.935 261 S HN 0.460 nan 8.310 nan 0.000 0.564 262 F N 0.298 120.242 119.950 -0.010 0.000 2.539 262 F HA 0.498 5.025 4.527 -0.000 0.000 0.318 262 F C -0.576 175.252 175.800 0.047 0.000 1.135 262 F CA -0.273 57.733 58.000 0.011 0.000 0.915 262 F CB 1.909 40.797 39.000 -0.186 0.000 1.176 262 F HN 0.664 nan 8.300 nan 0.000 0.440 263 T N 7.226 121.542 114.554 -0.396 0.000 2.797 263 T HA 0.524 4.874 4.350 -0.000 0.000 0.279 263 T C -0.937 173.676 174.700 -0.146 0.000 0.991 263 T CA -0.269 61.709 62.100 -0.203 0.000 0.979 263 T CB 0.663 69.447 68.868 -0.141 0.000 0.943 263 T HN 0.409 nan 8.240 nan 0.000 0.444 264 F N 0.121 120.101 119.950 0.050 0.000 2.522 264 F HA 0.862 5.389 4.527 -0.000 0.000 0.324 264 F C 0.361 176.278 175.800 0.195 0.000 1.077 264 F CA -1.497 56.615 58.000 0.186 0.000 0.944 264 F CB 0.835 40.057 39.000 0.371 0.000 1.175 264 F HN 0.602 nan 8.300 nan 0.000 0.468 265 G N 1.082 110.185 108.800 0.505 0.000 2.356 265 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 265 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 265 G C -1.551 173.539 174.900 0.317 0.000 1.145 265 G CA -0.767 44.557 45.100 0.373 0.000 0.850 265 G HN 0.701 nan 8.290 nan 0.000 0.487 266 V N 3.084 123.073 119.914 0.126 0.000 2.340 266 V HA 0.622 4.742 4.120 -0.000 0.000 0.277 266 V C 1.109 177.251 176.094 0.081 0.000 1.017 266 V CA 0.378 62.753 62.300 0.125 0.000 0.820 266 V CB 0.112 31.881 31.823 -0.090 0.000 1.028 266 V HN 1.555 nan 8.190 nan 0.000 0.436 267 G N 4.984 113.866 108.800 0.137 0.000 2.634 267 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.309 267 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.309 267 G C 1.131 176.039 174.900 0.013 0.000 1.265 267 G CA 0.670 45.818 45.100 0.079 0.000 0.998 267 G HN 0.715 nan 8.290 nan 0.000 0.551 268 S N 1.255 116.935 115.700 -0.034 0.000 2.522 268 S HA 0.462 4.932 4.470 -0.000 0.000 0.227 268 S C 1.251 175.757 174.600 -0.158 0.000 0.986 268 S CA 1.154 59.291 58.200 -0.105 0.000 0.929 268 S CB -0.188 62.964 63.200 -0.080 0.000 0.769 268 S HN 1.322 nan 8.310 nan 0.000 0.529 269 A N 1.982 124.728 122.820 -0.122 0.000 2.271 269 A HA 0.716 5.036 4.320 -0.000 0.000 0.288 269 A C 0.168 177.638 177.584 -0.190 0.000 1.094 269 A CA -0.522 51.426 52.037 -0.148 0.000 0.828 269 A CB 0.570 19.499 19.000 -0.118 0.000 1.091 269 A HN 0.183 nan 8.150 nan 0.000 0.493 270 R N 0.639 121.009 120.500 -0.216 0.000 2.575 270 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 270 R C -1.510 174.599 176.300 -0.319 0.000 0.983 270 R CA -0.591 55.360 56.100 -0.249 0.000 0.887 270 R CB 1.387 31.552 30.300 -0.225 0.000 1.184 270 R HN 0.566 nan 8.270 nan 0.000 0.445 271 I N 3.347 123.591 120.570 -0.543 0.000 2.339 271 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 271 I C 0.139 175.972 176.117 -0.473 0.000 0.994 271 I CA -0.909 60.011 61.300 -0.633 0.000 1.191 271 I CB 1.794 39.104 38.000 -1.149 0.000 1.343 271 I HN 0.164 nan 8.210 nan 0.000 0.458 272 V N 7.565 127.327 119.914 -0.253 0.000 2.333 272 V HA 0.370 4.490 4.120 -0.000 0.000 0.274 272 V C 0.436 176.454 176.094 -0.127 0.000 1.028 272 V CA -0.549 61.657 62.300 -0.156 0.000 0.851 272 V CB 1.377 33.117 31.823 -0.137 0.000 1.000 272 V HN 0.419 nan 8.190 nan 0.000 0.456 273 I N 7.890 128.439 120.570 -0.036 0.000 2.337 273 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 273 I C -2.156 173.827 176.117 -0.224 0.000 1.046 273 I CA -1.735 59.507 61.300 -0.095 0.000 1.324 273 I CB 1.123 39.182 38.000 0.099 0.000 1.409 273 I HN 0.382 nan 8.210 nan 0.000 0.494 274 P HA 0.010 nan 4.420 nan 0.000 0.269 274 P C 1.061 178.236 177.300 -0.208 0.000 1.209 274 P CA 0.050 62.917 63.100 -0.388 0.000 0.776 274 P CB 0.804 32.140 31.700 -0.606 0.000 0.876 275 G N 2.061 110.816 108.800 -0.075 0.000 2.469 275 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 275 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 275 G C 0.986 175.929 174.900 0.072 0.000 1.136 275 G CA 0.674 45.781 45.100 0.012 0.000 0.759 275 G HN 0.409 nan 8.290 nan 0.000 0.562 276 D N -0.255 120.200 120.400 0.092 0.000 2.221 276 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 276 D C 1.950 178.439 176.300 0.316 0.000 0.982 276 D CA 0.662 54.793 54.000 0.217 0.000 0.857 276 D CB -0.243 40.687 40.800 0.217 0.000 0.934 276 D HN 0.388 nan 8.370 nan 0.000 0.475 277 Y N 0.280 120.507 120.300 -0.121 0.000 2.439 277 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 277 Y C 2.193 178.183 175.900 0.150 0.000 1.130 277 Y CA -0.071 58.007 58.100 -0.036 0.000 1.254 277 Y CB -0.498 37.892 38.460 -0.116 0.000 1.000 277 Y HN 0.051 nan 8.280 nan 0.000 0.554 278 I N -0.691 120.033 120.570 0.255 0.000 3.419 278 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 278 I C 0.338 176.660 176.117 0.341 0.000 1.268 278 I CA 0.310 61.705 61.300 0.159 0.000 1.414 278 I CB -0.004 37.927 38.000 -0.116 0.000 1.074 278 I HN -0.088 nan 8.210 nan 0.000 0.457 279 D N 0.940 121.600 120.400 0.434 0.000 2.402 279 D HA -0.066 4.574 4.640 -0.000 0.000 0.235 279 D C 0.839 177.492 176.300 0.588 0.000 1.226 279 D CA -0.105 54.279 54.000 0.641 0.000 0.918 279 D CB 0.387 41.547 40.800 0.600 0.000 1.043 279 D HN 0.093 nan 8.370 nan 0.000 0.506 280 F N 3.627 123.843 119.950 0.443 0.000 2.325 280 F HA 0.193 4.720 4.527 -0.000 0.000 0.299 280 F C 1.184 177.158 175.800 0.289 0.000 1.090 280 F CA 1.452 59.661 58.000 0.349 0.000 1.392 280 F CB -0.013 39.208 39.000 0.369 0.000 1.053 280 F HN 0.512 nan 8.300 nan 0.000 0.521 281 G N -0.770 108.110 108.800 0.134 0.000 2.353 281 G HA2 0.081 4.041 3.960 -0.000 0.000 0.424 281 G HA3 0.081 4.041 3.960 -0.000 0.000 0.424 281 G C -3.102 171.791 174.900 -0.011 0.000 1.320 281 G CA -0.952 44.135 45.100 -0.022 0.000 0.995 281 G HN -0.064 nan 8.290 nan 0.000 0.580 282 P HA 0.269 nan 4.420 nan 0.000 0.269 282 P C 1.569 178.851 177.300 -0.030 0.000 1.209 282 P CA -0.135 62.934 63.100 -0.051 0.000 0.776 282 P CB 0.358 32.023 31.700 -0.058 0.000 0.876 283 I N -1.250 119.311 120.570 -0.014 0.000 2.493 283 I HA -0.054 4.116 4.170 -0.000 0.000 0.254 283 I C 0.146 176.242 176.117 -0.035 0.000 1.160 283 I CA 1.208 62.504 61.300 -0.008 0.000 1.445 283 I CB -0.150 37.856 38.000 0.010 0.000 1.086 283 I HN 0.054 nan 8.210 nan 0.000 0.433 284 S N -0.283 115.394 115.700 -0.038 0.000 2.607 284 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 284 S C -0.319 174.255 174.600 -0.043 0.000 1.148 284 S CA -0.656 57.520 58.200 -0.041 0.000 0.833 284 S CB 1.847 65.027 63.200 -0.034 0.000 1.130 284 S HN 0.160 nan 8.310 nan 0.000 0.470 285 T N 2.056 116.584 114.554 -0.043 0.000 2.867 285 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 285 T C 1.405 176.083 174.700 -0.036 0.000 0.989 285 T CA 1.364 63.438 62.100 -0.043 0.000 1.159 285 T CB 0.021 68.865 68.868 -0.041 0.000 0.928 285 T HN 1.304 nan 8.240 nan 0.000 0.538 286 G N 2.843 111.621 108.800 -0.036 0.000 2.199 286 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 286 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 286 G C 0.515 175.398 174.900 -0.029 0.000 0.982 286 G CA 0.250 45.332 45.100 -0.029 0.000 0.632 286 G HN 0.944 nan 8.290 nan 0.000 0.529 287 S N 0.375 116.055 115.700 -0.034 0.000 2.573 287 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 287 S C 1.886 176.462 174.600 -0.039 0.000 1.346 287 S CA 0.965 59.144 58.200 -0.035 0.000 1.034 287 S CB 0.873 64.050 63.200 -0.039 0.000 0.879 287 S HN 1.472 nan 8.310 nan 0.000 0.528 288 S N 2.336 118.014 115.700 -0.037 0.000 2.527 288 S HA 0.174 4.644 4.470 -0.000 0.000 0.222 288 S C 0.449 175.005 174.600 -0.075 0.000 0.985 288 S CA -0.280 57.896 58.200 -0.040 0.000 0.921 288 S CB -0.009 63.178 63.200 -0.023 0.000 0.772 288 S HN 0.431 nan 8.310 nan 0.000 0.529 289 S N 0.652 116.298 115.700 -0.090 0.000 2.475 289 S HA 0.642 5.112 4.470 -0.000 0.000 0.298 289 S C -0.503 173.986 174.600 -0.186 0.000 1.119 289 S CA -0.644 57.468 58.200 -0.147 0.000 1.085 289 S CB 1.228 64.375 63.200 -0.087 0.000 1.028 289 S HN 0.470 nan 8.310 nan 0.000 0.489 290 c N 2.567 120.931 118.600 -0.392 0.000 2.561 290 c HA 0.610 5.180 4.570 -0.000 0.000 0.319 290 c C -0.260 173.702 174.090 -0.213 0.000 1.198 290 c CA -0.863 55.239 56.329 -0.379 0.000 1.665 290 c CB 0.609 42.721 42.510 -0.662 0.000 2.258 290 c HN 0.878 nan 8.230 nan 0.000 0.493 291 F N 1.799 121.748 119.950 -0.001 0.000 2.396 291 F HA 0.543 5.070 4.527 -0.000 0.000 0.343 291 F C 0.859 176.917 175.800 0.430 0.000 1.104 291 F CA 0.086 58.197 58.000 0.185 0.000 1.161 291 F CB 0.732 39.897 39.000 0.274 0.000 1.146 291 F HN 0.707 nan 8.300 nan 0.000 0.522 292 G N 2.803 111.519 108.800 -0.140 0.000 2.442 292 G HA2 0.368 4.328 3.960 -0.000 0.000 0.249 292 G HA3 0.368 4.328 3.960 -0.000 0.000 0.249 292 G C 0.788 175.748 174.900 0.101 0.000 1.263 292 G CA -0.185 45.014 45.100 0.165 0.000 0.846 292 G HN 1.040 nan 8.290 nan 0.000 0.555 293 G N 0.549 109.518 108.800 0.281 0.000 2.880 293 G HA2 0.197 4.157 3.960 -0.000 0.000 0.209 293 G HA3 0.197 4.157 3.960 -0.000 0.000 0.209 293 G C 0.523 175.328 174.900 -0.160 0.000 1.157 293 G CA -0.118 45.021 45.100 0.066 0.000 0.779 293 G HN 0.528 nan 8.290 nan 0.000 0.539 294 I N 1.057 121.553 120.570 -0.124 0.000 2.362 294 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 294 I C -0.864 175.201 176.117 -0.088 0.000 0.994 294 I CA -0.607 60.499 61.300 -0.323 0.000 1.158 294 I CB 1.822 39.395 38.000 -0.710 0.000 1.315 294 I HN -0.049 nan 8.210 nan 0.000 0.451 295 Q N 3.447 123.108 119.800 -0.233 0.000 2.456 295 Q HA 0.367 4.707 4.340 -0.000 0.000 0.283 295 Q C -0.689 175.340 176.000 0.048 0.000 1.084 295 Q CA -0.744 55.039 55.803 -0.033 0.000 0.801 295 Q CB 2.468 31.158 28.738 -0.080 0.000 1.434 295 Q HN 0.601 nan 8.270 nan 0.000 0.419 296 S N 0.237 116.047 115.700 0.183 0.000 2.562 296 S HA 0.061 4.531 4.470 -0.000 0.000 0.281 296 S C 0.932 175.641 174.600 0.181 0.000 1.333 296 S CA 0.337 58.622 58.200 0.141 0.000 1.052 296 S CB 0.343 63.636 63.200 0.154 0.000 0.884 296 S HN 0.620 nan 8.310 nan 0.000 0.506 297 S N 3.875 119.624 115.700 0.082 0.000 2.593 297 S HA 0.190 4.660 4.470 -0.000 0.000 0.217 297 S C 1.724 176.315 174.600 -0.016 0.000 0.966 297 S CA 0.192 58.409 58.200 0.028 0.000 0.914 297 S CB -0.225 62.957 63.200 -0.030 0.000 0.776 297 S HN 0.846 nan 8.310 nan 0.000 0.523 298 A N 2.094 124.919 122.820 0.008 0.000 1.908 298 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 298 A C 2.267 179.842 177.584 -0.015 0.000 1.181 298 A CA 1.555 53.591 52.037 -0.002 0.000 0.627 298 A CB -1.590 17.418 19.000 0.013 0.000 0.818 298 A HN 0.661 nan 8.150 nan 0.000 0.445 299 G N -0.730 108.059 108.800 -0.018 0.000 2.484 299 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 299 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 299 G C 1.388 176.250 174.900 -0.062 0.000 1.130 299 G CA 0.969 46.050 45.100 -0.031 0.000 0.784 299 G HN 0.504 nan 8.290 nan 0.000 0.543 300 I N -0.293 120.215 120.570 -0.103 0.000 2.867 300 I HA 0.188 4.358 4.170 -0.000 0.000 0.265 300 I C 2.197 178.269 176.117 -0.075 0.000 1.162 300 I CA 0.781 62.007 61.300 -0.124 0.000 1.471 300 I CB 0.241 38.104 38.000 -0.228 0.000 1.123 300 I HN 0.296 nan 8.210 nan 0.000 0.440 301 G N 1.963 110.727 108.800 -0.059 0.000 2.175 301 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 301 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 301 G C 0.110 174.990 174.900 -0.034 0.000 0.982 301 G CA 0.244 45.324 45.100 -0.033 0.000 0.641 301 G HN 0.368 nan 8.290 nan 0.000 0.527 302 I N 0.163 120.696 120.570 -0.061 0.000 2.802 302 I HA 0.474 4.644 4.170 -0.000 0.000 0.298 302 I C -0.753 175.313 176.117 -0.085 0.000 1.176 302 I CA -1.238 60.025 61.300 -0.062 0.000 1.025 302 I CB 1.541 39.499 38.000 -0.071 0.000 1.243 302 I HN 0.116 nan 8.210 nan 0.000 0.424 303 N N 6.762 125.408 118.700 -0.089 0.000 2.530 303 N HA 0.489 5.229 4.740 -0.000 0.000 0.273 303 N C -1.192 174.247 175.510 -0.117 0.000 1.173 303 N CA -0.057 52.905 53.050 -0.147 0.000 0.967 303 N CB 0.948 39.302 38.487 -0.222 0.000 1.109 303 N HN 0.344 nan 8.380 nan 0.000 0.453 304 I N 2.229 122.718 120.570 -0.135 0.000 2.468 304 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 304 I C -0.936 175.129 176.117 -0.086 0.000 1.038 304 I CA -0.553 60.749 61.300 0.005 0.000 1.083 304 I CB 1.007 39.068 38.000 0.101 0.000 1.223 304 I HN 0.407 nan 8.210 nan 0.000 0.443 305 F N 4.992 125.001 119.950 0.098 0.000 2.566 305 F HA 0.332 4.859 4.527 -0.000 0.000 0.349 305 F C 1.368 177.255 175.800 0.145 0.000 1.245 305 F CA -0.121 57.928 58.000 0.083 0.000 1.169 305 F CB 0.300 39.407 39.000 0.178 0.000 1.470 305 F HN 0.484 nan 8.300 nan 0.000 0.634 306 G N 1.173 110.083 108.800 0.184 0.000 2.509 306 G HA2 0.026 3.986 3.960 -0.000 0.000 0.269 306 G HA3 0.026 3.986 3.960 -0.000 0.000 0.269 306 G C 0.687 175.692 174.900 0.174 0.000 1.416 306 G CA -0.424 44.789 45.100 0.188 0.000 1.052 306 G HN 0.363 nan 8.290 nan 0.000 0.542 307 D N -0.986 119.517 120.400 0.170 0.000 2.149 307 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 307 D C 2.712 179.121 176.300 0.180 0.000 0.990 307 D CA 0.770 54.879 54.000 0.181 0.000 0.839 307 D CB -0.412 40.560 40.800 0.286 0.000 0.948 307 D HN 0.055 nan 8.370 nan 0.000 0.460 308 V N 1.437 121.439 119.914 0.147 0.000 2.324 308 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 308 V C 2.489 178.713 176.094 0.218 0.000 1.060 308 V CA 2.062 64.460 62.300 0.163 0.000 1.042 308 V CB -0.736 31.121 31.823 0.056 0.000 0.650 308 V HN 0.231 nan 8.190 nan 0.000 0.450 309 A N -0.557 122.376 122.820 0.189 0.000 1.855 309 A HA -0.029 4.291 4.320 -0.000 0.000 0.213 309 A C 2.150 179.960 177.584 0.378 0.000 1.195 309 A CA 1.367 53.590 52.037 0.311 0.000 0.610 309 A CB -0.457 18.701 19.000 0.263 0.000 0.837 309 A HN 0.474 nan 8.150 nan 0.000 0.444 310 L N 0.225 121.627 121.223 0.299 0.000 2.141 310 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 310 L C 2.493 179.470 176.870 0.178 0.000 1.094 310 L CA 1.778 56.770 54.840 0.253 0.000 0.763 310 L CB -0.532 41.631 42.059 0.174 0.000 0.908 310 L HN 0.604 nan 8.230 nan 0.000 0.437 311 K N 0.792 121.294 120.400 0.170 0.000 2.442 311 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 311 K C 1.645 178.430 176.600 0.309 0.000 1.042 311 K CA 1.075 57.451 56.287 0.147 0.000 0.958 311 K CB -0.094 32.465 32.500 0.100 0.000 0.766 311 K HN 0.185 nan 8.250 nan 0.000 0.474 312 A N 0.791 123.830 122.820 0.365 0.000 2.251 312 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 312 A C 0.715 178.410 177.584 0.185 0.000 1.187 312 A CA 0.267 52.475 52.037 0.285 0.000 0.823 312 A CB -0.046 19.050 19.000 0.161 0.000 0.846 312 A HN 0.476 nan 8.150 nan 0.000 0.486 313 A N -1.295 121.646 122.820 0.201 0.000 2.527 313 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 313 A C -1.121 176.542 177.584 0.131 0.000 1.117 313 A CA -0.576 51.565 52.037 0.174 0.000 0.723 313 A CB 0.660 19.831 19.000 0.286 0.000 1.313 313 A HN 0.518 nan 8.150 nan 0.000 0.411 314 F N 1.813 121.724 119.950 -0.065 0.000 2.405 314 F HA 0.591 5.118 4.527 -0.000 0.000 0.355 314 F C -0.642 174.950 175.800 -0.346 0.000 1.121 314 F CA -0.270 57.629 58.000 -0.167 0.000 1.112 314 F CB 1.179 40.107 39.000 -0.120 0.000 1.126 314 F HN 0.287 nan 8.300 nan 0.000 0.481 315 V N 7.060 126.432 119.914 -0.904 0.000 2.448 315 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 315 V C -0.668 174.749 176.094 -1.127 0.000 1.025 315 V CA -0.913 60.767 62.300 -1.033 0.000 0.859 315 V CB 1.472 32.759 31.823 -0.893 0.000 0.988 315 V HN 0.544 nan 8.190 nan 0.000 0.431 316 V N 5.307 124.551 119.914 -1.117 0.000 2.347 316 V HA 0.444 4.564 4.120 -0.000 0.000 0.280 316 V C -0.597 174.878 176.094 -1.033 0.000 1.021 316 V CA -0.342 61.450 62.300 -0.847 0.000 0.847 316 V CB 1.093 32.634 31.823 -0.470 0.000 0.990 316 V HN 0.688 nan 8.190 nan 0.000 0.444 317 F N 3.681 122.963 119.950 -1.112 0.000 2.334 317 F HA 0.358 4.885 4.527 -0.000 0.000 0.365 317 F C 0.684 176.057 175.800 -0.712 0.000 1.124 317 F CA -0.594 56.541 58.000 -1.443 0.000 1.166 317 F CB 0.458 37.829 39.000 -2.716 0.000 1.355 317 F HN 0.492 nan 8.300 nan 0.000 0.532 318 N N 2.083 120.756 118.700 -0.046 0.000 2.439 318 N HA 0.205 4.945 4.740 -0.000 0.000 0.243 318 N C 0.760 176.595 175.510 0.542 0.000 1.088 318 N CA -0.167 53.015 53.050 0.220 0.000 0.940 318 N CB 1.133 39.700 38.487 0.135 0.000 1.180 318 N HN 0.632 nan 8.380 nan 0.000 0.505 319 G N 2.125 111.319 108.800 0.657 0.000 3.440 319 G HA2 0.355 4.315 3.960 -0.000 0.000 0.263 319 G HA3 0.355 4.315 3.960 -0.000 0.000 0.263 319 G C 0.544 175.626 174.900 0.303 0.000 1.236 319 G CA -0.005 45.488 45.100 0.654 0.000 0.927 319 G HN 0.791 nan 8.290 nan 0.000 0.530 320 A N -0.294 122.664 122.820 0.230 0.000 2.455 320 A HA 0.385 4.705 4.320 -0.000 0.000 0.244 320 A C 1.888 179.536 177.584 0.106 0.000 1.099 320 A CA 0.764 52.875 52.037 0.124 0.000 0.786 320 A CB 0.080 19.129 19.000 0.082 0.000 1.051 320 A HN 0.220 nan 8.150 nan 0.000 0.508 321 T N 0.352 114.940 114.554 0.057 0.000 2.759 321 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 321 T C 0.852 175.568 174.700 0.026 0.000 1.042 321 T CA 2.059 64.180 62.100 0.035 0.000 1.140 321 T CB -0.329 68.548 68.868 0.015 0.000 0.864 321 T HN 0.666 nan 8.240 nan 0.000 0.455 322 T N 4.380 118.952 114.554 0.030 0.000 2.832 322 T HA 0.329 4.679 4.350 -0.000 0.000 0.313 322 T C -2.366 172.374 174.700 0.066 0.000 1.035 322 T CA -1.316 60.798 62.100 0.023 0.000 0.950 322 T CB 1.332 70.209 68.868 0.015 0.000 0.984 322 T HN 0.186 nan 8.240 nan 0.000 0.486 323 P HA 0.346 nan 4.420 nan 0.000 0.274 323 P C -0.370 177.060 177.300 0.217 0.000 1.237 323 P CA -0.306 62.925 63.100 0.218 0.000 0.793 323 P CB 0.887 32.728 31.700 0.235 0.000 0.977 324 T N -1.211 113.520 114.554 0.294 0.000 2.841 324 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 324 T C -1.156 173.695 174.700 0.253 0.000 1.166 324 T CA -0.825 61.423 62.100 0.247 0.000 1.007 324 T CB 1.253 70.217 68.868 0.159 0.000 1.253 324 T HN 0.267 nan 8.240 nan 0.000 0.511 325 L N 0.966 122.247 121.223 0.097 0.000 2.362 325 L HA 0.838 5.178 4.340 -0.000 0.000 0.275 325 L C 0.036 176.663 176.870 -0.404 0.000 0.998 325 L CA -0.081 54.580 54.840 -0.299 0.000 0.820 325 L CB 1.555 43.343 42.059 -0.452 0.000 1.270 325 L HN 1.166 nan 8.230 nan 0.000 0.415 326 G N 3.245 111.600 108.800 -0.742 0.000 2.448 326 G HA2 0.655 4.615 3.960 -0.000 0.000 0.324 326 G HA3 0.655 4.615 3.960 -0.000 0.000 0.324 326 G C -1.654 172.617 174.900 -1.049 0.000 1.203 326 G CA -0.297 44.199 45.100 -1.006 0.000 0.954 326 G HN 0.345 nan 8.290 nan 0.000 0.480 327 F N 0.433 119.999 119.950 -0.640 0.000 2.540 327 F HA 0.736 5.263 4.527 -0.000 0.000 0.317 327 F C 0.413 175.982 175.800 -0.385 0.000 1.104 327 F CA -0.635 57.088 58.000 -0.463 0.000 0.913 327 F CB 2.792 41.571 39.000 -0.369 0.000 1.170 327 F HN 0.696 nan 8.300 nan 0.000 0.450 328 A N 1.386 124.137 122.820 -0.115 0.000 2.454 328 A HA 0.770 5.090 4.320 -0.000 0.000 0.302 328 A C -0.634 176.954 177.584 0.007 0.000 1.079 328 A CA -0.721 51.245 52.037 -0.118 0.000 0.731 328 A CB 1.144 19.943 19.000 -0.335 0.000 1.299 328 A HN 0.627 nan 8.150 nan 0.000 0.413 329 S N 0.499 116.198 115.700 -0.002 0.000 2.589 329 S HA 0.440 4.910 4.470 -0.000 0.000 0.265 329 S C 0.258 174.904 174.600 0.078 0.000 1.342 329 S CA 0.104 58.312 58.200 0.014 0.000 1.005 329 S CB 0.358 63.542 63.200 -0.026 0.000 0.909 329 S HN 0.798 nan 8.310 nan 0.000 0.555 330 K N 0.000 120.440 120.400 0.067 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.335 56.287 0.080 0.000 0.838 330 K CB 0.000 32.582 32.500 0.136 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543