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 1q5e_1_A DATA FIRST_RESID 13 DATA SEQUENCE PAFDFKPFAP GYAEDPFPAI ERLREATPIF YWDEGRSWVL TRYHDVSAVF DATA SEQUENCE RDERFAVSRE EWESSAEYSS AIPELSDMKK YGLFGLPPED HARVRKLVNP DATA SEQUENCE SFTSRAIDLL RAEIQRTVDQ LLDARSGQEE FDVVRDYAEG IPMRAISALL DATA SEQUENCE KVPAECDEKF RRFGSATARA LGVGLVPRVD EETKTLVASV TEGLALLHGV DATA SEQUENCE LDERRRNPLE NDVLTMLLQA EADGSRLSTK ELVALVGAII AAGTDTTIYL DATA SEQUENCE IAFAVLNLLR SPEALELVKA EPGLMRNALD EVLRFDNILR IGTVRFARQD DATA SEQUENCE LEYCGASIKK GEMVFLLIPS ALRDGTVFSR PDVFDVRRDT SASLAYGRGP DATA SEQUENCE HVCPGVSLAR LEAEIAVGTI FRRFPEMKLK ETPVFGYHPA FRNIESLNVI DATA SEQUENCE LKPS 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.316 177.300 0.027 0.000 1.155 13 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 13 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 14 A N -0.475 122.459 122.820 0.189 0.000 2.223 14 A HA 0.363 4.685 4.320 0.002 0.000 0.222 14 A C 0.845 178.462 177.584 0.055 0.000 1.317 14 A CA 0.407 52.521 52.037 0.128 0.000 0.985 14 A CB -1.047 18.150 19.000 0.329 0.000 0.858 14 A HN 0.126 nan 8.150 nan 0.000 0.496 15 F N -0.342 119.439 119.950 -0.281 0.000 2.422 15 F HA 0.248 4.776 4.527 0.002 0.000 0.235 15 F C 0.955 176.621 175.800 -0.225 0.000 1.125 15 F CA -0.796 57.099 58.000 -0.175 0.000 0.977 15 F CB -0.950 38.004 39.000 -0.076 0.000 1.085 15 F HN 0.099 nan 8.300 nan 0.000 0.635 16 D N -0.879 119.589 120.400 0.113 0.000 2.354 16 D HA 0.240 4.881 4.640 0.002 0.000 0.238 16 D C -1.273 175.032 176.300 0.009 0.000 1.250 16 D CA 0.905 54.939 54.000 0.057 0.000 0.911 16 D CB 0.368 41.212 40.800 0.075 0.000 1.163 16 D HN 0.049 nan 8.370 nan 0.000 0.456 17 F N 0.208 120.034 119.950 -0.206 0.000 3.362 17 F HA 0.149 4.678 4.527 0.003 0.000 0.360 17 F C -1.234 174.360 175.800 -0.343 0.000 1.163 17 F CA -0.701 57.094 58.000 -0.342 0.000 1.359 17 F CB 0.545 39.210 39.000 -0.558 0.000 1.735 17 F HN 0.184 nan 8.300 nan 0.000 0.763 18 K N 6.184 126.306 120.400 -0.464 0.000 2.655 18 K HA 0.332 4.653 4.320 0.002 0.000 0.213 18 K C -2.341 173.748 176.600 -0.851 0.000 1.126 18 K CA -1.467 54.560 56.287 -0.433 0.000 1.076 18 K CB 0.871 33.260 32.500 -0.184 0.000 1.644 18 K HN 0.198 nan 8.250 nan 0.000 0.523 19 P HA -0.043 nan 4.420 nan 0.000 0.244 19 P C -0.232 176.276 177.300 -1.319 0.000 1.211 19 P CA 0.774 62.778 63.100 -1.827 0.000 0.760 19 P CB 0.012 30.761 31.700 -1.584 0.000 0.961 20 F N -1.849 117.788 119.950 -0.521 0.000 2.798 20 F HA 0.366 4.894 4.527 0.002 0.000 0.328 20 F C 1.103 176.900 175.800 -0.005 0.000 1.098 20 F CA -0.600 57.309 58.000 -0.153 0.000 1.172 20 F CB -0.105 38.900 39.000 0.008 0.000 1.072 20 F HN -0.277 nan 8.300 nan 0.000 0.555 21 A N 3.178 125.987 122.820 -0.018 0.000 2.524 21 A HA 0.304 4.626 4.320 0.002 0.000 0.250 21 A C -2.042 175.599 177.584 0.095 0.000 1.078 21 A CA -1.049 51.019 52.037 0.052 0.000 0.761 21 A CB -0.688 18.297 19.000 -0.025 0.000 1.012 21 A HN -0.020 nan 8.150 nan 0.000 0.500 22 P HA 0.139 nan 4.420 nan 0.000 0.266 22 P C 0.920 178.242 177.300 0.038 0.000 1.193 22 P CA 1.471 64.659 63.100 0.146 0.000 0.770 22 P CB 0.528 32.363 31.700 0.225 0.000 0.836 23 G N 1.159 109.942 108.800 -0.027 0.000 2.159 23 G HA2 -0.353 3.609 3.960 0.002 0.000 0.256 23 G HA3 -0.353 3.609 3.960 0.002 0.000 0.256 23 G C 0.481 175.301 174.900 -0.132 0.000 0.977 23 G CA 0.519 45.576 45.100 -0.071 0.000 0.652 23 G HN 0.611 nan 8.290 nan 0.000 0.531 24 Y N 0.554 120.679 120.300 -0.291 0.000 2.314 24 Y HA 0.463 5.014 4.550 0.002 0.000 0.294 24 Y C 2.666 178.270 175.900 -0.493 0.000 1.139 24 Y CA 1.669 59.549 58.100 -0.366 0.000 1.162 24 Y CB -0.346 37.902 38.460 -0.353 0.000 1.121 24 Y HN 0.412 nan 8.280 nan 0.000 0.529 25 A N 0.290 122.952 122.820 -0.264 0.000 2.245 25 A HA -0.211 4.111 4.320 0.002 0.000 0.217 25 A C 2.004 178.938 177.584 -1.084 0.000 1.171 25 A CA 1.926 53.667 52.037 -0.492 0.000 0.688 25 A CB -0.762 18.050 19.000 -0.313 0.000 0.781 25 A HN 0.732 nan 8.150 nan 0.000 0.479 26 E N -0.978 118.586 120.200 -1.060 0.000 2.244 26 E HA -0.013 4.339 4.350 0.002 0.000 0.196 26 E C -0.521 175.636 176.600 -0.738 0.000 0.939 26 E CA 0.676 56.295 56.400 -1.302 0.000 0.884 26 E CB 0.342 29.629 29.700 -0.689 0.000 0.850 26 E HN 0.422 nan 8.360 nan 0.000 0.481 27 D N 0.229 120.261 120.400 -0.613 0.000 2.527 27 D HA 0.127 4.769 4.640 0.002 0.000 0.242 27 D C -2.197 173.688 176.300 -0.692 0.000 1.285 27 D CA -1.391 52.294 54.000 -0.525 0.000 0.886 27 D CB 1.606 42.259 40.800 -0.245 0.000 1.402 27 D HN -0.052 nan 8.370 nan 0.000 0.528 28 P HA 0.087 nan 4.420 nan 0.000 0.255 28 P C 0.953 177.760 177.300 -0.821 0.000 1.248 28 P CA -0.016 62.267 63.100 -1.362 0.000 0.807 28 P CB -0.026 30.404 31.700 -2.116 0.000 1.150 29 F N 1.420 121.161 119.950 -0.349 0.000 2.098 29 F HA 0.022 4.551 4.527 0.002 0.000 0.294 29 F C -0.214 175.514 175.800 -0.121 0.000 1.107 29 F CA 0.928 58.797 58.000 -0.217 0.000 1.234 29 F CB -2.431 36.432 39.000 -0.229 0.000 1.002 29 F HN 0.032 nan 8.300 nan 0.000 0.472 30 P HA -0.205 nan 4.420 nan 0.000 0.216 30 P C 1.344 178.661 177.300 0.029 0.000 1.150 30 P CA 2.173 65.295 63.100 0.037 0.000 0.843 30 P CB -0.165 31.541 31.700 0.010 0.000 0.787 31 A N 0.050 122.872 122.820 0.003 0.000 1.854 31 A HA -0.131 4.190 4.320 0.002 0.000 0.214 31 A C 2.106 179.748 177.584 0.097 0.000 1.192 31 A CA 1.636 53.700 52.037 0.045 0.000 0.611 31 A CB -1.638 17.397 19.000 0.059 0.000 0.832 31 A HN 0.314 nan 8.150 nan 0.000 0.442 32 I N -2.476 118.156 120.570 0.102 0.000 3.001 32 I HA -0.030 4.142 4.170 0.002 0.000 0.268 32 I C 1.887 178.098 176.117 0.156 0.000 1.267 32 I CA 1.708 63.119 61.300 0.186 0.000 1.472 32 I CB -0.316 37.800 38.000 0.194 0.000 1.089 32 I HN 0.464 nan 8.210 nan 0.000 0.468 33 E N 2.760 123.033 120.200 0.122 0.000 2.038 33 E HA -0.294 4.057 4.350 0.002 0.000 0.195 33 E C 2.450 179.111 176.600 0.102 0.000 1.000 33 E CA 2.136 58.602 56.400 0.110 0.000 0.803 33 E CB -0.086 29.666 29.700 0.088 0.000 0.750 33 E HN 0.702 nan 8.360 nan 0.000 0.448 34 R N 0.403 120.955 120.500 0.087 0.000 2.105 34 R HA -0.152 4.190 4.340 0.002 0.000 0.239 34 R C 2.431 178.781 176.300 0.085 0.000 1.135 34 R CA 1.585 57.727 56.100 0.069 0.000 0.967 34 R CB -0.779 29.547 30.300 0.043 0.000 0.861 34 R HN 0.214 nan 8.270 nan 0.000 0.442 35 L N 0.601 121.895 121.223 0.118 0.000 2.046 35 L HA -0.103 4.239 4.340 0.002 0.000 0.208 35 L C 3.133 180.126 176.870 0.205 0.000 1.077 35 L CA 1.766 56.710 54.840 0.173 0.000 0.747 35 L CB -0.461 41.766 42.059 0.281 0.000 0.896 35 L HN 0.279 nan 8.230 nan 0.000 0.432 36 R N 0.377 120.978 120.500 0.168 0.000 2.062 36 R HA -0.173 4.168 4.340 0.002 0.000 0.231 36 R C 2.148 178.520 176.300 0.119 0.000 1.136 36 R CA 1.635 57.821 56.100 0.143 0.000 0.948 36 R CB -0.125 30.254 30.300 0.130 0.000 0.845 36 R HN 0.344 nan 8.270 nan 0.000 0.430 37 E N 0.213 120.473 120.200 0.100 0.000 2.021 37 E HA -0.257 4.095 4.350 0.002 0.000 0.200 37 E C 1.942 178.588 176.600 0.076 0.000 1.015 37 E CA 1.649 58.096 56.400 0.079 0.000 0.824 37 E CB -0.246 29.492 29.700 0.064 0.000 0.762 37 E HN 0.493 nan 8.360 nan 0.000 0.454 38 A N 0.616 123.482 122.820 0.077 0.000 1.823 38 A HA -0.112 4.210 4.320 0.002 0.000 0.214 38 A C 1.702 179.348 177.584 0.102 0.000 1.227 38 A CA 1.635 53.717 52.037 0.075 0.000 0.616 38 A CB -0.759 18.277 19.000 0.061 0.000 0.874 38 A HN 0.294 nan 8.150 nan 0.000 0.455 39 T N 0.530 115.174 114.554 0.150 0.000 2.744 39 T HA 0.436 4.788 4.350 0.002 0.000 0.291 39 T C -1.863 172.939 174.700 0.170 0.000 0.957 39 T CA -1.667 60.544 62.100 0.184 0.000 1.002 39 T CB 1.250 70.289 68.868 0.285 0.000 0.919 39 T HN 0.171 nan 8.240 nan 0.000 0.468 40 P HA 0.151 nan 4.420 nan 0.000 0.234 40 P C 0.035 177.361 177.300 0.044 0.000 1.167 40 P CA 0.263 63.405 63.100 0.071 0.000 0.763 40 P CB -0.095 31.628 31.700 0.039 0.000 0.835 41 I N -0.948 119.664 120.570 0.070 0.000 2.763 41 I HA 0.246 4.418 4.170 0.002 0.000 0.279 41 I C -0.993 175.236 176.117 0.186 0.000 1.495 41 I CA -1.662 59.648 61.300 0.018 0.000 1.125 41 I CB -0.033 37.961 38.000 -0.011 0.000 1.467 41 I HN -0.222 nan 8.210 nan 0.000 0.423 42 F N 6.137 126.238 119.950 0.251 0.000 2.590 42 F HA 0.764 5.293 4.527 0.002 0.000 0.379 42 F C -1.353 174.858 175.800 0.686 0.000 1.154 42 F CA -1.138 57.096 58.000 0.389 0.000 1.136 42 F CB 0.355 39.479 39.000 0.206 0.000 1.601 42 F HN 0.360 nan 8.300 nan 0.000 0.504 43 Y N 1.106 121.844 120.300 0.730 0.000 2.373 43 Y HA 0.266 4.818 4.550 0.003 0.000 0.327 43 Y C -1.253 174.844 175.900 0.328 0.000 1.036 43 Y CA -1.589 56.631 58.100 0.200 0.000 1.265 43 Y CB 0.575 38.739 38.460 -0.493 0.000 1.108 43 Y HN 0.739 nan 8.280 nan 0.000 0.471 44 W N 7.526 128.779 121.300 -0.079 0.000 2.347 44 W HA 0.088 4.749 4.660 0.002 0.000 0.333 44 W C 0.555 177.005 176.519 -0.115 0.000 1.383 44 W CA -0.240 57.118 57.345 0.021 0.000 1.283 44 W CB 0.414 29.885 29.460 0.019 0.000 1.253 44 W HN 0.776 nan 8.180 nan 0.000 0.563 45 D N 2.957 123.660 120.400 0.505 0.000 2.435 45 D HA -0.347 4.294 4.640 0.002 0.000 0.206 45 D C 2.007 178.288 176.300 -0.032 0.000 1.055 45 D CA 2.799 56.920 54.000 0.203 0.000 0.908 45 D CB -0.441 40.498 40.800 0.231 0.000 1.151 45 D HN 0.697 nan 8.370 nan 0.000 0.479 46 E N 0.557 120.669 120.200 -0.147 0.000 2.418 46 E HA -0.036 4.316 4.350 0.002 0.000 0.197 46 E C 2.059 178.337 176.600 -0.537 0.000 1.026 46 E CA 0.970 57.195 56.400 -0.291 0.000 0.862 46 E CB -0.466 29.100 29.700 -0.223 0.000 0.799 46 E HN 0.356 nan 8.360 nan 0.000 0.518 47 G N 2.125 110.382 108.800 -0.906 0.000 2.443 47 G HA2 -0.279 3.682 3.960 0.002 0.000 0.219 47 G HA3 -0.279 3.682 3.960 0.002 0.000 0.219 47 G C 0.840 175.460 174.900 -0.467 0.000 1.131 47 G CA 0.568 45.122 45.100 -0.910 0.000 0.775 47 G HN 0.314 nan 8.290 nan 0.000 0.547 48 R N -0.543 119.662 120.500 -0.492 0.000 3.722 48 R HA -0.192 4.149 4.340 0.002 0.000 0.284 48 R C -0.133 175.961 176.300 -0.343 0.000 1.165 48 R CA 0.900 56.801 56.100 -0.332 0.000 0.779 48 R CB -2.858 27.410 30.300 -0.053 0.000 1.179 48 R HN 0.610 nan 8.270 nan 0.000 0.491 49 S N -1.982 113.379 115.700 -0.565 0.000 2.619 49 S HA 0.555 5.027 4.470 0.002 0.000 0.280 49 S C -0.219 174.218 174.600 -0.271 0.000 1.150 49 S CA -1.312 56.762 58.200 -0.211 0.000 0.978 49 S CB 1.060 64.346 63.200 0.143 0.000 1.041 49 S HN 0.311 nan 8.310 nan 0.000 0.485 50 W N 1.510 122.822 121.300 0.020 0.000 2.005 50 W HA 0.445 5.107 4.660 0.002 0.000 0.358 50 W C -0.040 176.453 176.519 -0.043 0.000 1.343 50 W CA -0.328 57.062 57.345 0.075 0.000 1.355 50 W CB 0.343 29.910 29.460 0.178 0.000 1.263 50 W HN 0.518 nan 8.180 nan 0.000 0.643 51 V N 2.607 122.512 119.914 -0.015 0.000 2.498 51 V HA 0.195 4.317 4.120 0.002 0.000 0.283 51 V C -0.248 175.563 176.094 -0.472 0.000 1.015 51 V CA -0.944 61.137 62.300 -0.366 0.000 0.867 51 V CB 0.538 31.812 31.823 -0.915 0.000 1.025 51 V HN 0.332 nan 8.190 nan 0.000 0.441 52 L N 3.942 125.037 121.223 -0.213 0.000 2.417 52 L HA 0.462 4.803 4.340 0.002 0.000 0.268 52 L C 1.313 178.093 176.870 -0.151 0.000 1.158 52 L CA 0.402 55.147 54.840 -0.158 0.000 0.819 52 L CB 1.537 43.533 42.059 -0.105 0.000 1.112 52 L HN 0.849 nan 8.230 nan 0.000 0.458 53 T N -2.547 111.960 114.554 -0.079 0.000 3.046 53 T HA 0.224 4.575 4.350 0.002 0.000 0.270 53 T C 0.658 175.394 174.700 0.060 0.000 0.920 53 T CA -0.524 61.567 62.100 -0.014 0.000 0.874 53 T CB 0.345 69.217 68.868 0.008 0.000 1.214 53 T HN 0.303 nan 8.240 nan 0.000 0.536 54 R N 0.463 121.003 120.500 0.066 0.000 2.536 54 R HA 0.436 4.777 4.340 0.002 0.000 0.279 54 R C 0.394 176.780 176.300 0.144 0.000 1.001 54 R CA -0.654 55.524 56.100 0.130 0.000 1.027 54 R CB 0.955 31.331 30.300 0.128 0.000 1.096 54 R HN 0.162 nan 8.270 nan 0.000 0.502 55 Y N 1.942 122.294 120.300 0.087 0.000 2.049 55 Y HA -0.283 4.268 4.550 0.002 0.000 0.277 55 Y C 1.984 177.881 175.900 -0.004 0.000 1.143 55 Y CA 2.126 60.244 58.100 0.030 0.000 1.115 55 Y CB -0.165 38.279 38.460 -0.028 0.000 0.975 55 Y HN 0.687 nan 8.280 nan 0.000 0.487 56 H N -0.225 118.999 119.070 0.256 0.000 2.489 56 H HA -0.125 4.433 4.556 0.003 0.000 0.293 56 H C 1.614 176.981 175.328 0.066 0.000 1.066 56 H CA 1.455 57.597 56.048 0.156 0.000 1.305 56 H CB -0.088 29.774 29.762 0.167 0.000 1.386 56 H HN 0.455 nan 8.280 nan 0.000 0.551 57 D N -0.205 120.297 120.400 0.169 0.000 2.120 57 D HA -0.092 4.550 4.640 0.002 0.000 0.202 57 D C 2.321 178.658 176.300 0.061 0.000 0.972 57 D CA 0.617 54.731 54.000 0.190 0.000 0.837 57 D CB -0.458 40.453 40.800 0.184 0.000 0.989 57 D HN 0.172 nan 8.370 nan 0.000 0.469 58 V N 1.232 121.106 119.914 -0.066 0.000 2.324 58 V HA -0.262 3.860 4.120 0.002 0.000 0.250 58 V C 2.657 178.606 176.094 -0.241 0.000 1.060 58 V CA 2.109 64.281 62.300 -0.213 0.000 1.042 58 V CB -0.495 31.208 31.823 -0.200 0.000 0.650 58 V HN 0.206 nan 8.190 nan 0.000 0.450 59 S N -0.785 114.807 115.700 -0.180 0.000 2.387 59 S HA -0.080 4.391 4.470 0.002 0.000 0.226 59 S C 2.070 176.702 174.600 0.054 0.000 1.026 59 S CA 1.327 59.508 58.200 -0.031 0.000 0.972 59 S CB -0.207 62.875 63.200 -0.196 0.000 0.814 59 S HN 0.617 nan 8.310 nan 0.000 0.477 60 A N 0.833 123.669 122.820 0.027 0.000 1.930 60 A HA 0.053 4.375 4.320 0.002 0.000 0.217 60 A C 2.221 179.772 177.584 -0.055 0.000 1.175 60 A CA 1.509 53.587 52.037 0.069 0.000 0.627 60 A CB -0.843 18.272 19.000 0.192 0.000 0.815 60 A HN 0.457 nan 8.150 nan 0.000 0.443 61 V N -1.081 118.658 119.914 -0.292 0.000 2.490 61 V HA -0.234 3.887 4.120 0.002 0.000 0.250 61 V C 2.228 178.068 176.094 -0.424 0.000 1.061 61 V CA 1.763 63.662 62.300 -0.668 0.000 1.064 61 V CB -1.082 30.104 31.823 -1.062 0.000 0.670 61 V HN 0.488 nan 8.190 nan 0.000 0.461 62 F N 1.120 120.913 119.950 -0.261 0.000 2.026 62 F HA -0.103 4.425 4.527 0.002 0.000 0.296 62 F C 2.401 178.145 175.800 -0.094 0.000 1.133 62 F CA 1.564 59.465 58.000 -0.165 0.000 1.188 62 F CB -0.435 38.493 39.000 -0.120 0.000 0.968 62 F HN 0.019 nan 8.300 nan 0.000 0.476 63 R N 0.339 120.939 120.500 0.166 0.000 2.346 63 R HA 0.018 4.360 4.340 0.002 0.000 0.225 63 R C -0.376 175.969 176.300 0.074 0.000 0.987 63 R CA 0.107 56.264 56.100 0.095 0.000 1.106 63 R CB -0.766 29.578 30.300 0.073 0.000 1.090 63 R HN 0.145 nan 8.270 nan 0.000 0.502 64 D N 1.101 121.538 120.400 0.062 0.000 2.274 64 D HA 0.058 4.699 4.640 0.002 0.000 0.239 64 D C 0.150 176.529 176.300 0.132 0.000 1.104 64 D CA -0.268 53.793 54.000 0.102 0.000 0.840 64 D CB 1.372 42.245 40.800 0.120 0.000 1.100 64 D HN -0.049 nan 8.370 nan 0.000 0.477 65 E N 2.206 122.467 120.200 0.102 0.000 2.489 65 E HA 0.088 4.439 4.350 0.002 0.000 0.193 65 E C 1.491 178.124 176.600 0.054 0.000 1.057 65 E CA 0.144 56.585 56.400 0.068 0.000 0.866 65 E CB 0.298 30.023 29.700 0.041 0.000 0.916 65 E HN 0.320 nan 8.360 nan 0.000 0.500 66 R N -0.447 120.098 120.500 0.075 0.000 2.161 66 R HA 0.115 4.457 4.340 0.002 0.000 0.213 66 R C -0.086 176.097 176.300 -0.194 0.000 1.055 66 R CA 0.408 56.469 56.100 -0.065 0.000 0.996 66 R CB 0.201 30.434 30.300 -0.112 0.000 0.901 66 R HN 0.034 nan 8.270 nan 0.000 0.456 67 F N -0.500 119.399 119.950 -0.084 0.000 2.375 67 F HA 0.545 5.073 4.527 0.002 0.000 0.317 67 F C 0.604 176.354 175.800 -0.083 0.000 1.124 67 F CA -0.548 57.392 58.000 -0.101 0.000 1.050 67 F CB 0.985 39.880 39.000 -0.175 0.000 1.314 67 F HN -0.052 nan 8.300 nan 0.000 0.511 68 A N -0.307 122.587 122.820 0.122 0.000 2.524 68 A HA 0.676 4.997 4.320 0.002 0.000 0.286 68 A C -0.189 177.387 177.584 -0.012 0.000 1.203 68 A CA -0.101 51.954 52.037 0.030 0.000 0.736 68 A CB 1.213 20.231 19.000 0.029 0.000 1.322 68 A HN 0.844 nan 8.150 nan 0.000 0.424 69 V N -1.923 117.930 119.914 -0.103 0.000 3.604 69 V HA 0.288 4.409 4.120 0.002 0.000 0.277 69 V C 0.736 176.859 176.094 0.047 0.000 1.399 69 V CA 1.064 63.261 62.300 -0.173 0.000 1.034 69 V CB -0.708 30.690 31.823 -0.708 0.000 0.824 69 V HN 1.122 nan 8.190 nan 0.000 0.439 70 S N 0.891 116.574 115.700 -0.030 0.000 2.748 70 S HA 0.590 5.062 4.470 0.002 0.000 0.299 70 S C 0.770 175.081 174.600 -0.482 0.000 1.119 70 S CA -0.770 57.319 58.200 -0.184 0.000 0.997 70 S CB 1.720 64.844 63.200 -0.127 0.000 1.223 70 S HN 0.211 nan 8.310 nan 0.000 0.541 71 R N 0.119 120.364 120.500 -0.425 0.000 2.282 71 R HA 0.266 4.607 4.340 0.002 0.000 0.195 71 R C 0.727 176.965 176.300 -0.104 0.000 0.909 71 R CA 0.322 56.205 56.100 -0.361 0.000 1.039 71 R CB -1.109 29.064 30.300 -0.210 0.000 1.015 71 R HN 0.652 nan 8.270 nan 0.000 0.513 72 E N 1.178 121.320 120.200 -0.097 0.000 2.526 72 E HA -0.061 4.290 4.350 0.002 0.000 0.198 72 E C -0.056 176.531 176.600 -0.022 0.000 1.091 72 E CA 0.559 56.932 56.400 -0.044 0.000 0.880 72 E CB -0.017 29.658 29.700 -0.042 0.000 0.873 72 E HN 0.347 nan 8.360 nan 0.000 0.527 73 E N -1.393 118.795 120.200 -0.020 0.000 3.067 73 E HA 0.107 4.458 4.350 0.002 0.000 0.188 73 E C -0.541 176.120 176.600 0.102 0.000 0.964 73 E CA -0.387 56.028 56.400 0.025 0.000 1.286 73 E CB 0.308 30.018 29.700 0.016 0.000 1.051 73 E HN 0.115 nan 8.360 nan 0.000 0.465 74 W N 1.059 122.248 121.300 -0.185 0.000 2.342 74 W HA 0.312 4.974 4.660 0.002 0.000 0.530 74 W C 1.093 177.569 176.519 -0.071 0.000 1.880 74 W CA -0.325 56.898 57.345 -0.203 0.000 2.052 74 W CB 0.324 29.487 29.460 -0.496 0.000 2.206 74 W HN -0.069 nan 8.180 nan 0.000 0.741 75 E N -0.233 119.903 120.200 -0.107 0.000 2.122 75 E HA 0.037 4.388 4.350 0.002 0.000 0.190 75 E C -0.086 176.298 176.600 -0.359 0.000 0.977 75 E CA 0.798 57.044 56.400 -0.256 0.000 0.820 75 E CB 0.102 29.602 29.700 -0.334 0.000 0.770 75 E HN 0.019 nan 8.360 nan 0.000 0.462 76 S N 0.025 115.348 115.700 -0.629 0.000 2.779 76 S HA 0.128 4.599 4.470 0.002 0.000 0.293 76 S C 0.193 174.678 174.600 -0.192 0.000 1.150 76 S CA -0.511 57.450 58.200 -0.398 0.000 1.057 76 S CB 1.717 64.648 63.200 -0.448 0.000 1.021 76 S HN 0.058 nan 8.310 nan 0.000 0.485 77 S N 2.713 118.377 115.700 -0.060 0.000 2.436 77 S HA 0.034 4.505 4.470 0.002 0.000 0.228 77 S C 1.498 176.112 174.600 0.023 0.000 1.014 77 S CA 0.803 59.008 58.200 0.007 0.000 0.950 77 S CB -0.046 63.148 63.200 -0.010 0.000 0.784 77 S HN 0.808 nan 8.310 nan 0.000 0.504 78 A N 0.193 123.002 122.820 -0.018 0.000 2.411 78 A HA 0.391 4.712 4.320 0.002 0.000 0.251 78 A C 1.412 178.987 177.584 -0.016 0.000 1.317 78 A CA 0.086 52.117 52.037 -0.011 0.000 0.904 78 A CB -0.364 18.617 19.000 -0.032 0.000 0.993 78 A HN 0.592 nan 8.150 nan 0.000 0.504 79 E N -1.848 118.358 120.200 0.010 0.000 2.415 79 E HA 0.089 4.441 4.350 0.002 0.000 0.197 79 E C 0.379 177.079 176.600 0.167 0.000 1.007 79 E CA 0.476 56.886 56.400 0.016 0.000 0.890 79 E CB 0.100 29.708 29.700 -0.153 0.000 0.891 79 E HN 0.645 nan 8.360 nan 0.000 0.496 80 Y N -0.758 119.561 120.300 0.032 0.000 2.467 80 Y HA 0.147 4.699 4.550 0.003 0.000 0.250 80 Y C 1.773 177.685 175.900 0.021 0.000 1.155 80 Y CA 0.311 58.444 58.100 0.055 0.000 1.249 80 Y CB 0.744 39.258 38.460 0.089 0.000 1.146 80 Y HN 0.050 nan 8.280 nan 0.000 0.524 81 S N -1.582 114.181 115.700 0.104 0.000 2.650 81 S HA 0.178 4.649 4.470 0.002 0.000 0.219 81 S C 0.465 175.070 174.600 0.009 0.000 0.960 81 S CA 0.007 58.235 58.200 0.048 0.000 0.925 81 S CB -0.202 63.017 63.200 0.032 0.000 0.775 81 S HN 0.060 nan 8.310 nan 0.000 0.525 82 S N 0.448 116.136 115.700 -0.019 0.000 2.704 82 S HA 0.809 5.280 4.470 0.002 0.000 0.296 82 S C -0.382 174.154 174.600 -0.105 0.000 1.138 82 S CA -0.403 57.765 58.200 -0.054 0.000 0.875 82 S CB 1.277 64.443 63.200 -0.057 0.000 1.151 82 S HN 1.469 nan 8.310 nan 0.000 0.500 83 A N 0.914 123.675 122.820 -0.098 0.000 1.597 83 A HA -0.065 4.257 4.320 0.002 0.000 0.206 83 A C 0.382 177.896 177.584 -0.118 0.000 1.281 83 A CA 0.522 52.489 52.037 -0.116 0.000 0.662 83 A CB -2.146 16.762 19.000 -0.154 0.000 1.153 83 A HN 1.671 nan 8.150 nan 0.000 0.200 84 I N -0.185 120.343 120.570 -0.071 0.000 5.992 84 I HA -0.212 3.959 4.170 0.002 0.000 0.126 84 I C -1.357 174.747 176.117 -0.022 0.000 1.819 84 I CA 0.201 61.474 61.300 -0.045 0.000 2.037 84 I CB -1.548 36.419 38.000 -0.055 0.000 3.421 84 I HN 0.496 nan 8.210 nan 0.000 0.169 85 P HA -0.194 nan 4.420 nan 0.000 0.225 85 P C 1.389 178.709 177.300 0.034 0.000 1.141 85 P CA 1.409 64.515 63.100 0.010 0.000 0.774 85 P CB 0.086 31.790 31.700 0.007 0.000 0.760 86 E N -0.149 120.072 120.200 0.035 0.000 2.112 86 E HA -0.048 4.304 4.350 0.002 0.000 0.190 86 E C 1.479 178.132 176.600 0.088 0.000 0.979 86 E CA 0.810 57.244 56.400 0.057 0.000 0.814 86 E CB -0.817 28.915 29.700 0.053 0.000 0.762 86 E HN 0.377 nan 8.360 nan 0.000 0.460 87 L N 2.290 123.563 121.223 0.084 0.000 2.715 87 L HA 0.141 4.482 4.340 0.002 0.000 0.238 87 L C 2.217 179.159 176.870 0.121 0.000 1.212 87 L CA -0.116 54.791 54.840 0.111 0.000 1.017 87 L CB -0.375 41.737 42.059 0.089 0.000 1.269 87 L HN 0.024 nan 8.230 nan 0.000 0.452 88 S N 1.042 116.809 115.700 0.111 0.000 2.354 88 S HA -0.231 4.240 4.470 0.002 0.000 0.219 88 S C 1.573 176.252 174.600 0.132 0.000 1.035 88 S CA 1.826 60.093 58.200 0.112 0.000 1.037 88 S CB -0.070 63.187 63.200 0.095 0.000 0.956 88 S HN 0.517 nan 8.310 nan 0.000 0.428 89 D N 0.775 121.287 120.400 0.188 0.000 2.311 89 D HA -0.123 4.518 4.640 0.002 0.000 0.212 89 D C 1.773 178.239 176.300 0.277 0.000 0.972 89 D CA 1.085 55.272 54.000 0.312 0.000 0.887 89 D CB -0.311 40.699 40.800 0.350 0.000 0.915 89 D HN 0.543 nan 8.370 nan 0.000 0.497 90 M N 0.156 119.878 119.600 0.204 0.000 2.447 90 M HA -0.052 4.429 4.480 0.002 0.000 0.264 90 M C 1.454 177.849 176.300 0.158 0.000 1.095 90 M CA 1.080 56.494 55.300 0.191 0.000 1.125 90 M CB 0.320 33.029 32.600 0.181 0.000 1.389 90 M HN -0.227 nan 8.290 nan 0.000 0.459 91 K N -0.338 120.142 120.400 0.133 0.000 2.284 91 K HA -0.031 4.291 4.320 0.002 0.000 0.198 91 K C 1.859 178.479 176.600 0.033 0.000 1.048 91 K CA 0.727 57.080 56.287 0.111 0.000 0.987 91 K CB 0.170 32.775 32.500 0.174 0.000 0.800 91 K HN 0.255 nan 8.250 nan 0.000 0.486 92 K N 0.104 120.470 120.400 -0.057 0.000 2.166 92 K HA -0.006 4.316 4.320 0.002 0.000 0.201 92 K C 0.735 177.111 176.600 -0.373 0.000 1.052 92 K CA 0.869 56.978 56.287 -0.295 0.000 0.969 92 K CB 0.263 32.420 32.500 -0.572 0.000 0.761 92 K HN 0.088 nan 8.250 nan 0.000 0.459 93 Y N 0.065 120.428 120.300 0.105 0.000 2.531 93 Y HA 0.354 4.905 4.550 0.002 0.000 0.249 93 Y C 0.925 176.898 175.900 0.122 0.000 1.168 93 Y CA -0.743 57.419 58.100 0.103 0.000 1.226 93 Y CB 1.131 39.644 38.460 0.089 0.000 1.177 93 Y HN 0.069 nan 8.280 nan 0.000 0.527 94 G N -0.153 108.788 108.800 0.236 0.000 2.522 94 G HA2 0.231 4.192 3.960 0.002 0.000 0.304 94 G HA3 0.231 4.192 3.960 0.002 0.000 0.304 94 G C 0.710 175.776 174.900 0.277 0.000 1.210 94 G CA -0.448 44.792 45.100 0.234 0.000 0.960 94 G HN 0.028 nan 8.290 nan 0.000 0.497 95 L N -0.701 120.718 121.223 0.326 0.000 2.263 95 L HA -0.024 4.317 4.340 0.002 0.000 0.216 95 L C 1.857 179.064 176.870 0.562 0.000 1.111 95 L CA 1.427 56.541 54.840 0.457 0.000 0.773 95 L CB -0.920 41.420 42.059 0.468 0.000 0.906 95 L HN 0.415 nan 8.230 nan 0.000 0.439 96 F N -1.150 118.884 119.950 0.140 0.000 2.664 96 F HA 0.277 4.806 4.527 0.003 0.000 0.303 96 F C 1.879 177.679 175.800 -0.001 0.000 1.092 96 F CA 0.023 58.044 58.000 0.035 0.000 1.305 96 F CB 0.085 39.065 39.000 -0.032 0.000 1.054 96 F HN -0.010 nan 8.300 nan 0.000 0.565 97 G N -0.498 108.409 108.800 0.178 0.000 3.274 97 G HA2 0.272 4.233 3.960 0.002 0.000 0.250 97 G HA3 0.272 4.233 3.960 0.002 0.000 0.250 97 G C 0.229 175.155 174.900 0.044 0.000 1.024 97 G CA -0.026 45.107 45.100 0.056 0.000 0.840 97 G HN 0.041 nan 8.290 nan 0.000 0.522 98 L N 2.826 124.121 121.223 0.119 0.000 2.276 98 L HA 0.355 4.697 4.340 0.002 0.000 0.286 98 L C -1.842 175.082 176.870 0.089 0.000 1.061 98 L CA -1.974 52.943 54.840 0.130 0.000 0.807 98 L CB 1.486 43.668 42.059 0.206 0.000 1.177 98 L HN -0.056 nan 8.230 nan 0.000 0.429 99 P HA 0.065 nan 4.420 nan 0.000 0.268 99 P C -2.233 175.098 177.300 0.052 0.000 1.208 99 P CA -1.121 62.001 63.100 0.037 0.000 0.777 99 P CB 0.111 31.832 31.700 0.035 0.000 0.875 100 P HA -0.260 nan 4.420 nan 0.000 0.219 100 P C 1.548 178.881 177.300 0.054 0.000 1.161 100 P CA 1.817 64.921 63.100 0.007 0.000 0.909 100 P CB -0.033 31.664 31.700 -0.005 0.000 0.793 101 E N -0.299 119.930 120.200 0.048 0.000 2.035 101 E HA -0.216 4.136 4.350 0.002 0.000 0.204 101 E C 1.757 178.401 176.600 0.073 0.000 1.025 101 E CA 1.560 57.991 56.400 0.052 0.000 0.835 101 E CB -1.348 28.376 29.700 0.041 0.000 0.764 101 E HN 0.321 nan 8.360 nan 0.000 0.457 102 D N -0.301 120.150 120.400 0.085 0.000 2.190 102 D HA -0.168 4.473 4.640 0.002 0.000 0.200 102 D C 1.887 178.251 176.300 0.107 0.000 0.992 102 D CA 1.028 55.083 54.000 0.092 0.000 0.854 102 D CB -0.437 40.428 40.800 0.109 0.000 0.936 102 D HN 0.350 nan 8.370 nan 0.000 0.462 103 H N 0.609 119.689 119.070 0.017 0.000 2.363 103 H HA 0.084 4.642 4.556 0.002 0.000 0.301 103 H C 1.851 177.156 175.328 -0.039 0.000 1.074 103 H CA 1.530 57.574 56.048 -0.006 0.000 1.354 103 H CB 0.061 29.802 29.762 -0.035 0.000 1.397 103 H HN 0.066 nan 8.280 nan 0.000 0.516 104 A N 1.692 124.575 122.820 0.104 0.000 1.978 104 A HA -0.191 4.130 4.320 0.002 0.000 0.220 104 A C 2.632 180.193 177.584 -0.037 0.000 1.170 104 A CA 1.627 53.678 52.037 0.023 0.000 0.636 104 A CB -0.679 18.346 19.000 0.042 0.000 0.810 104 A HN 0.533 nan 8.150 nan 0.000 0.448 105 R N 0.163 120.654 120.500 -0.016 0.000 2.062 105 R HA -0.106 4.236 4.340 0.002 0.000 0.231 105 R C 2.065 178.345 176.300 -0.034 0.000 1.136 105 R CA 2.165 58.257 56.100 -0.013 0.000 0.948 105 R CB -0.671 29.635 30.300 0.010 0.000 0.845 105 R HN 0.440 nan 8.270 nan 0.000 0.430 106 V N -0.594 119.289 119.914 -0.053 0.000 2.407 106 V HA -0.131 3.990 4.120 0.002 0.000 0.248 106 V C 2.337 178.381 176.094 -0.083 0.000 1.055 106 V CA 1.313 63.581 62.300 -0.053 0.000 1.049 106 V CB -0.731 31.071 31.823 -0.035 0.000 0.662 106 V HN 0.213 nan 8.190 nan 0.000 0.455 107 R N 1.273 121.667 120.500 -0.175 0.000 2.082 107 R HA -0.108 4.233 4.340 0.002 0.000 0.234 107 R C 2.421 178.683 176.300 -0.062 0.000 1.136 107 R CA 2.081 58.084 56.100 -0.162 0.000 0.935 107 R CB -1.033 29.113 30.300 -0.256 0.000 0.842 107 R HN 0.636 nan 8.270 nan 0.000 0.430 108 K N 1.285 121.655 120.400 -0.050 0.000 2.209 108 K HA -0.129 4.193 4.320 0.002 0.000 0.204 108 K C 1.946 178.545 176.600 -0.002 0.000 1.048 108 K CA 0.992 57.268 56.287 -0.017 0.000 0.940 108 K CB -0.292 32.200 32.500 -0.013 0.000 0.729 108 K HN 0.106 nan 8.250 nan 0.000 0.451 109 L N 0.795 122.014 121.223 -0.006 0.000 2.141 109 L HA -0.066 4.275 4.340 0.002 0.000 0.209 109 L C 2.106 178.992 176.870 0.026 0.000 1.094 109 L CA 1.157 56.001 54.840 0.007 0.000 0.763 109 L CB -0.143 41.918 42.059 0.004 0.000 0.908 109 L HN 0.041 nan 8.230 nan 0.000 0.437 110 V N -1.293 118.646 119.914 0.042 0.000 3.379 110 V HA 0.000 4.122 4.120 0.002 0.000 0.249 110 V C 2.090 178.286 176.094 0.171 0.000 1.184 110 V CA 0.625 62.988 62.300 0.105 0.000 1.106 110 V CB -0.163 31.737 31.823 0.129 0.000 0.826 110 V HN 0.446 nan 8.190 nan 0.000 0.465 111 N N 1.784 120.553 118.700 0.114 0.000 2.060 111 N HA -0.143 4.599 4.740 0.002 0.000 0.195 111 N C -0.644 174.952 175.510 0.142 0.000 1.028 111 N CA 2.406 55.533 53.050 0.129 0.000 0.861 111 N CB -1.631 36.887 38.487 0.052 0.000 1.029 111 N HN 0.473 nan 8.380 nan 0.000 0.428 112 P HA -0.004 nan 4.420 nan 0.000 0.218 112 P C 0.934 178.244 177.300 0.016 0.000 1.148 112 P CA 1.190 64.314 63.100 0.040 0.000 0.822 112 P CB -0.036 31.674 31.700 0.016 0.000 0.784 113 S N -1.288 114.407 115.700 -0.008 0.000 2.555 113 S HA 0.037 4.508 4.470 0.002 0.000 0.230 113 S C 1.066 175.484 174.600 -0.302 0.000 0.978 113 S CA 0.621 58.727 58.200 -0.157 0.000 0.934 113 S CB -0.805 62.257 63.200 -0.229 0.000 0.766 113 S HN 0.166 nan 8.310 nan 0.000 0.533 114 F N 1.830 121.770 119.950 -0.016 0.000 2.653 114 F HA 0.155 4.683 4.527 0.002 0.000 0.304 114 F C 1.433 177.218 175.800 -0.025 0.000 1.092 114 F CA -0.463 57.525 58.000 -0.019 0.000 1.279 114 F CB -0.052 38.938 39.000 -0.015 0.000 1.044 114 F HN 0.040 nan 8.300 nan 0.000 0.564 115 T N -2.251 112.358 114.554 0.092 0.000 2.860 115 T HA 0.045 4.396 4.350 0.002 0.000 0.299 115 T C 1.574 176.292 174.700 0.031 0.000 1.045 115 T CA 0.057 62.190 62.100 0.054 0.000 1.071 115 T CB 1.427 70.310 68.868 0.025 0.000 0.985 115 T HN 0.224 nan 8.240 nan 0.000 0.537 116 S N 1.015 116.727 115.700 0.019 0.000 2.399 116 S HA -0.213 4.258 4.470 0.002 0.000 0.231 116 S C 2.026 176.626 174.600 -0.001 0.000 1.022 116 S CA 0.870 59.075 58.200 0.009 0.000 0.983 116 S CB -0.644 62.557 63.200 0.002 0.000 0.803 116 S HN 0.831 nan 8.310 nan 0.000 0.480 117 R N 1.367 121.865 120.500 -0.003 0.000 2.092 117 R HA 0.070 4.412 4.340 0.002 0.000 0.231 117 R C 2.401 178.689 176.300 -0.020 0.000 1.119 117 R CA 1.135 57.229 56.100 -0.010 0.000 0.970 117 R CB -0.752 29.544 30.300 -0.008 0.000 0.864 117 R HN 0.506 nan 8.270 nan 0.000 0.440 118 A N 1.866 124.670 122.820 -0.027 0.000 1.841 118 A HA -0.140 4.182 4.320 0.002 0.000 0.214 118 A C 2.167 179.712 177.584 -0.065 0.000 1.195 118 A CA 1.598 53.605 52.037 -0.051 0.000 0.611 118 A CB -0.695 18.266 19.000 -0.065 0.000 0.835 118 A HN 0.535 nan 8.150 nan 0.000 0.443 119 I N -2.048 118.484 120.570 -0.063 0.000 2.756 119 I HA -0.127 4.045 4.170 0.002 0.000 0.262 119 I C 1.634 177.729 176.117 -0.037 0.000 1.225 119 I CA 2.065 63.326 61.300 -0.066 0.000 1.472 119 I CB -0.666 37.310 38.000 -0.039 0.000 1.094 119 I HN 0.240 nan 8.210 nan 0.000 0.454 120 D N 1.929 122.314 120.400 -0.024 0.000 2.191 120 D HA -0.225 4.416 4.640 0.002 0.000 0.195 120 D C 1.993 178.282 176.300 -0.018 0.000 1.003 120 D CA 1.629 55.620 54.000 -0.015 0.000 0.867 120 D CB -0.255 40.538 40.800 -0.012 0.000 0.926 120 D HN 0.512 nan 8.370 nan 0.000 0.450 121 L N -0.229 120.978 121.223 -0.028 0.000 2.549 121 L HA -0.098 4.243 4.340 0.002 0.000 0.230 121 L C 1.545 178.400 176.870 -0.026 0.000 1.162 121 L CA 0.261 55.085 54.840 -0.027 0.000 0.834 121 L CB -0.296 41.741 42.059 -0.036 0.000 0.947 121 L HN 0.196 nan 8.230 nan 0.000 0.452 122 L N -1.084 120.124 121.223 -0.026 0.000 2.628 122 L HA 0.094 4.435 4.340 0.002 0.000 0.229 122 L C 2.242 179.106 176.870 -0.010 0.000 1.137 122 L CA -0.070 54.757 54.840 -0.023 0.000 0.909 122 L CB -0.168 41.874 42.059 -0.029 0.000 1.137 122 L HN 0.165 nan 8.230 nan 0.000 0.470 123 R N 0.719 121.216 120.500 -0.005 0.000 2.061 123 R HA -0.102 4.240 4.340 0.002 0.000 0.230 123 R C 2.519 178.824 176.300 0.007 0.000 1.140 123 R CA 1.482 57.585 56.100 0.004 0.000 0.940 123 R CB -0.581 29.723 30.300 0.007 0.000 0.839 123 R HN 0.319 nan 8.270 nan 0.000 0.429 124 A N 1.382 124.204 122.820 0.004 0.000 1.917 124 A HA -0.284 4.037 4.320 0.002 0.000 0.219 124 A C 2.122 179.711 177.584 0.008 0.000 1.182 124 A CA 1.976 54.017 52.037 0.007 0.000 0.633 124 A CB -0.507 18.495 19.000 0.003 0.000 0.819 124 A HN 0.352 nan 8.150 nan 0.000 0.448 125 E N 0.230 120.431 120.200 0.001 0.000 2.031 125 E HA -0.159 4.193 4.350 0.002 0.000 0.193 125 E C 1.715 178.317 176.600 0.005 0.000 0.994 125 E CA 1.721 58.121 56.400 0.000 0.000 0.800 125 E CB -0.416 29.279 29.700 -0.009 0.000 0.752 125 E HN 0.637 nan 8.360 nan 0.000 0.447 126 I N 0.142 120.714 120.570 0.004 0.000 2.179 126 I HA -0.275 3.897 4.170 0.002 0.000 0.242 126 I C 2.593 178.721 176.117 0.018 0.000 1.088 126 I CA 1.364 62.666 61.300 0.004 0.000 1.357 126 I CB -0.362 37.640 38.000 0.003 0.000 1.051 126 I HN 0.222 nan 8.210 nan 0.000 0.409 127 Q N 1.341 121.158 119.800 0.027 0.000 2.077 127 Q HA -0.286 4.056 4.340 0.002 0.000 0.206 127 Q C 2.203 178.233 176.000 0.050 0.000 0.989 127 Q CA 2.043 57.872 55.803 0.044 0.000 0.853 127 Q CB -0.348 28.414 28.738 0.039 0.000 0.907 127 Q HN 0.278 nan 8.270 nan 0.000 0.418 128 R N -1.101 119.421 120.500 0.036 0.000 2.136 128 R HA -0.200 4.142 4.340 0.002 0.000 0.242 128 R C 2.033 178.360 176.300 0.045 0.000 1.131 128 R CA 2.319 58.441 56.100 0.036 0.000 0.937 128 R CB -0.770 29.544 30.300 0.023 0.000 0.863 128 R HN 0.352 nan 8.270 nan 0.000 0.435 129 T N 0.380 114.955 114.554 0.034 0.000 2.788 129 T HA -0.075 4.276 4.350 0.002 0.000 0.268 129 T C 1.833 176.570 174.700 0.062 0.000 1.044 129 T CA 1.387 63.508 62.100 0.036 0.000 1.139 129 T CB -0.103 68.770 68.868 0.009 0.000 0.867 129 T HN 0.107 nan 8.240 nan 0.000 0.454 130 V N 2.394 122.347 119.914 0.065 0.000 2.332 130 V HA -0.189 3.932 4.120 0.002 0.000 0.248 130 V C 2.299 178.531 176.094 0.229 0.000 1.055 130 V CA 1.718 64.099 62.300 0.137 0.000 1.038 130 V CB -0.584 31.313 31.823 0.124 0.000 0.651 130 V HN 0.482 nan 8.190 nan 0.000 0.450 131 D N -0.524 119.967 120.400 0.152 0.000 2.117 131 D HA -0.167 4.474 4.640 0.002 0.000 0.198 131 D C 2.202 178.585 176.300 0.139 0.000 0.982 131 D CA 1.035 55.120 54.000 0.141 0.000 0.828 131 D CB -0.342 40.513 40.800 0.091 0.000 0.967 131 D HN 0.382 nan 8.370 nan 0.000 0.464 132 Q N 1.064 120.933 119.800 0.115 0.000 2.045 132 Q HA -0.152 4.189 4.340 0.002 0.000 0.206 132 Q C 2.520 178.602 176.000 0.135 0.000 0.991 132 Q CA 1.069 56.933 55.803 0.102 0.000 0.851 132 Q CB -0.464 28.320 28.738 0.076 0.000 0.911 132 Q HN 0.338 nan 8.270 nan 0.000 0.418 133 L N 0.262 121.593 121.223 0.179 0.000 1.989 133 L HA -0.240 4.102 4.340 0.002 0.000 0.211 133 L C 2.726 179.772 176.870 0.293 0.000 1.071 133 L CA 1.053 56.036 54.840 0.239 0.000 0.749 133 L CB -0.667 41.589 42.059 0.328 0.000 0.890 133 L HN 0.212 nan 8.230 nan 0.000 0.431 134 L N -0.461 120.949 121.223 0.310 0.000 1.955 134 L HA -0.214 4.127 4.340 0.002 0.000 0.213 134 L C 0.734 177.700 176.870 0.159 0.000 1.072 134 L CA 1.256 56.206 54.840 0.185 0.000 0.755 134 L CB -0.517 41.636 42.059 0.157 0.000 0.888 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 D N 0.102 120.591 120.400 0.149 0.000 2.608 135 D HA 0.276 4.917 4.640 0.002 0.000 0.224 135 D C 0.555 176.914 176.300 0.099 0.000 1.123 135 D CA 0.620 54.689 54.000 0.116 0.000 1.030 135 D CB 0.926 41.782 40.800 0.094 0.000 1.093 135 D HN 0.373 nan 8.370 nan 0.000 0.497 136 A N 1.470 124.353 122.820 0.104 0.000 2.509 136 A HA 0.021 4.343 4.320 0.002 0.000 0.169 136 A C 0.970 178.605 177.584 0.085 0.000 1.956 136 A CA -0.333 51.754 52.037 0.084 0.000 1.166 136 A CB 0.547 19.597 19.000 0.083 0.000 1.180 136 A HN 0.271 nan 8.150 nan 0.000 0.406 137 R N 0.809 121.382 120.500 0.121 0.000 2.599 137 R HA 0.252 4.594 4.340 0.002 0.000 0.451 137 R C -0.179 176.208 176.300 0.145 0.000 0.988 137 R CA 0.703 56.878 56.100 0.126 0.000 1.085 137 R CB 0.888 31.258 30.300 0.117 0.000 1.452 137 R HN 0.439 nan 8.270 nan 0.000 0.596 138 S N -1.044 114.701 115.700 0.075 0.000 2.537 138 S HA 0.592 5.063 4.470 0.002 0.000 0.301 138 S C 0.919 175.540 174.600 0.034 0.000 1.092 138 S CA 0.024 58.222 58.200 -0.003 0.000 1.048 138 S CB 1.950 65.145 63.200 -0.009 0.000 1.053 138 S HN 0.382 nan 8.310 nan 0.000 0.501 139 G N 1.607 110.418 108.800 0.018 0.000 2.273 139 G HA2 -0.205 3.756 3.960 0.002 0.000 0.280 139 G HA3 -0.205 3.756 3.960 0.002 0.000 0.280 139 G C 0.419 175.334 174.900 0.024 0.000 1.047 139 G CA 0.609 45.726 45.100 0.028 0.000 0.869 139 G HN 0.627 nan 8.290 nan 0.000 0.502 140 Q N -1.179 118.634 119.800 0.021 0.000 2.490 140 Q HA 0.278 4.619 4.340 0.002 0.000 0.190 140 Q C 1.901 177.910 176.000 0.015 0.000 0.969 140 Q CA 1.115 56.932 55.803 0.023 0.000 0.844 140 Q CB 0.146 28.904 28.738 0.033 0.000 1.050 140 Q HN 0.564 nan 8.270 nan 0.000 0.601 141 E N -0.491 119.718 120.200 0.015 0.000 3.706 141 E HA 0.205 4.556 4.350 0.002 0.000 0.266 141 E C -0.209 176.397 176.600 0.009 0.000 1.251 141 E CA 0.232 56.637 56.400 0.009 0.000 1.870 141 E CB 1.064 30.767 29.700 0.005 0.000 1.842 141 E HN 0.165 nan 8.360 nan 0.000 0.862 142 E N -0.360 119.851 120.200 0.018 0.000 2.445 142 E HA 0.616 4.968 4.350 0.002 0.000 0.273 142 E C -1.464 175.186 176.600 0.083 0.000 0.961 142 E CA -0.755 55.663 56.400 0.030 0.000 0.807 142 E CB 2.636 32.340 29.700 0.007 0.000 1.362 142 E HN -0.044 nan 8.360 nan 0.000 0.453 143 F N 1.333 121.217 119.950 -0.110 0.000 2.607 143 F HA 0.256 4.784 4.527 0.003 0.000 0.322 143 F C -1.688 174.046 175.800 -0.109 0.000 1.176 143 F CA -0.717 57.203 58.000 -0.132 0.000 0.977 143 F CB 1.627 40.494 39.000 -0.222 0.000 1.242 143 F HN 0.297 nan 8.300 nan 0.000 0.465 144 D N 4.987 125.158 120.400 -0.382 0.000 2.392 144 D HA 0.279 4.921 4.640 0.002 0.000 0.228 144 D C 0.657 176.800 176.300 -0.260 0.000 1.074 144 D CA -0.192 53.681 54.000 -0.212 0.000 0.838 144 D CB 1.968 42.665 40.800 -0.171 0.000 1.067 144 D HN 0.344 nan 8.370 nan 0.000 0.511 145 V N 3.665 123.588 119.914 0.014 0.000 2.490 145 V HA -0.191 3.930 4.120 0.002 0.000 0.250 145 V C 2.141 178.302 176.094 0.112 0.000 1.061 145 V CA 1.237 63.640 62.300 0.172 0.000 1.064 145 V CB -0.250 31.695 31.823 0.202 0.000 0.670 145 V HN 0.508 nan 8.190 nan 0.000 0.461 146 V N 1.254 121.189 119.914 0.036 0.000 2.238 146 V HA -0.250 3.871 4.120 0.002 0.000 0.235 146 V C 2.609 178.689 176.094 -0.025 0.000 1.037 146 V CA 2.425 64.740 62.300 0.025 0.000 0.991 146 V CB -0.961 30.885 31.823 0.039 0.000 0.638 146 V HN 0.637 nan 8.190 nan 0.000 0.457 147 R N 0.671 121.137 120.500 -0.057 0.000 2.127 147 R HA -0.198 4.144 4.340 0.002 0.000 0.238 147 R C 1.359 177.588 176.300 -0.120 0.000 1.134 147 R CA 2.354 58.410 56.100 -0.073 0.000 0.975 147 R CB -0.571 29.688 30.300 -0.067 0.000 0.865 147 R HN 0.508 nan 8.270 nan 0.000 0.447 148 D N -1.504 118.754 120.400 -0.236 0.000 2.360 148 D HA 0.019 4.660 4.640 0.002 0.000 0.210 148 D C 0.380 176.583 176.300 -0.162 0.000 1.047 148 D CA 0.489 54.288 54.000 -0.335 0.000 0.854 148 D CB 0.318 40.650 40.800 -0.780 0.000 0.936 148 D HN 0.245 nan 8.370 nan 0.000 0.514 149 Y N 0.570 120.753 120.300 -0.195 0.000 3.208 149 Y HA 0.376 4.927 4.550 0.002 0.000 0.205 149 Y C 2.030 177.936 175.900 0.010 0.000 0.923 149 Y CA 0.579 58.681 58.100 0.003 0.000 1.596 149 Y CB -0.438 38.131 38.460 0.181 0.000 1.478 149 Y HN -0.146 nan 8.280 nan 0.000 0.409 150 A N 0.932 123.749 122.820 -0.005 0.000 1.851 150 A HA -0.199 4.123 4.320 0.002 0.000 0.216 150 A C 1.909 179.421 177.584 -0.120 0.000 1.195 150 A CA 2.162 54.132 52.037 -0.111 0.000 0.622 150 A CB -0.931 18.041 19.000 -0.047 0.000 0.831 150 A HN 0.628 nan 8.150 nan 0.000 0.444 151 E N -0.969 119.182 120.200 -0.082 0.000 2.233 151 E HA -0.196 4.156 4.350 0.002 0.000 0.199 151 E C 1.641 178.209 176.600 -0.053 0.000 1.004 151 E CA 0.946 57.304 56.400 -0.070 0.000 0.819 151 E CB -0.338 29.338 29.700 -0.040 0.000 0.738 151 E HN 0.628 nan 8.360 nan 0.000 0.478 152 G N -0.343 108.422 108.800 -0.059 0.000 3.189 152 G HA2 0.148 4.109 3.960 0.002 0.000 0.225 152 G HA3 0.148 4.109 3.960 0.002 0.000 0.225 152 G C 1.218 176.082 174.900 -0.060 0.000 1.159 152 G CA -0.256 44.820 45.100 -0.040 0.000 0.763 152 G HN 0.077 nan 8.290 nan 0.000 0.549 153 I N 0.787 121.298 120.570 -0.097 0.000 2.899 153 I HA 0.091 4.263 4.170 0.002 0.000 0.257 153 I C -0.195 175.888 176.117 -0.057 0.000 1.115 153 I CA -0.128 61.111 61.300 -0.102 0.000 1.451 153 I CB -0.008 37.885 38.000 -0.179 0.000 1.251 153 I HN -0.066 nan 8.210 nan 0.000 0.456 154 P HA -0.203 nan 4.420 nan 0.000 0.215 154 P C 1.701 179.004 177.300 0.005 0.000 1.153 154 P CA 1.626 64.712 63.100 -0.024 0.000 0.853 154 P CB -0.037 31.640 31.700 -0.038 0.000 0.788 155 M N -0.301 119.309 119.600 0.015 0.000 2.319 155 M HA -0.036 4.446 4.480 0.002 0.000 0.265 155 M C 2.277 178.584 176.300 0.011 0.000 1.068 155 M CA 1.426 56.750 55.300 0.040 0.000 1.118 155 M CB -1.054 31.594 32.600 0.080 0.000 1.395 155 M HN -0.281 nan 8.290 nan 0.000 0.435 156 R N -0.081 120.419 120.500 0.001 0.000 2.115 156 R HA 0.081 4.423 4.340 0.002 0.000 0.226 156 R C 1.841 178.130 176.300 -0.018 0.000 1.100 156 R CA 1.602 57.696 56.100 -0.010 0.000 0.980 156 R CB -0.527 29.768 30.300 -0.009 0.000 0.875 156 R HN 0.371 nan 8.270 nan 0.000 0.445 157 A N 0.523 123.337 122.820 -0.012 0.000 1.854 157 A HA -0.015 4.307 4.320 0.002 0.000 0.214 157 A C 2.171 179.748 177.584 -0.012 0.000 1.192 157 A CA 1.396 53.428 52.037 -0.008 0.000 0.611 157 A CB -0.491 18.513 19.000 0.006 0.000 0.832 157 A HN 0.325 nan 8.150 nan 0.000 0.442 158 I N -0.349 120.223 120.570 0.003 0.000 2.226 158 I HA -0.211 3.961 4.170 0.002 0.000 0.245 158 I C 2.697 178.776 176.117 -0.064 0.000 1.100 158 I CA 1.297 62.597 61.300 0.001 0.000 1.374 158 I CB -0.368 37.656 38.000 0.040 0.000 1.057 158 I HN 0.210 nan 8.210 nan 0.000 0.413 159 S N 0.739 116.386 115.700 -0.089 0.000 2.359 159 S HA -0.233 4.238 4.470 0.002 0.000 0.224 159 S C 2.300 176.836 174.600 -0.106 0.000 1.035 159 S CA 1.554 59.669 58.200 -0.142 0.000 1.018 159 S CB -0.399 62.727 63.200 -0.124 0.000 0.876 159 S HN 0.559 nan 8.310 nan 0.000 0.448 160 A N 1.124 123.901 122.820 -0.071 0.000 1.908 160 A HA -0.110 4.212 4.320 0.002 0.000 0.218 160 A C 2.087 179.625 177.584 -0.076 0.000 1.181 160 A CA 1.546 53.546 52.037 -0.062 0.000 0.627 160 A CB -0.739 18.234 19.000 -0.046 0.000 0.818 160 A HN 0.439 nan 8.150 nan 0.000 0.445 161 L N -1.005 120.168 121.223 -0.084 0.000 2.131 161 L HA -0.060 4.281 4.340 0.002 0.000 0.210 161 L C 1.528 178.330 176.870 -0.113 0.000 1.092 161 L CA 1.612 56.385 54.840 -0.112 0.000 0.759 161 L CB -0.364 41.620 42.059 -0.125 0.000 0.903 161 L HN 0.268 nan 8.230 nan 0.000 0.435 162 L N -0.523 120.635 121.223 -0.109 0.000 2.607 162 L HA 0.165 4.507 4.340 0.002 0.000 0.228 162 L C 0.651 177.459 176.870 -0.104 0.000 1.123 162 L CA 0.077 54.852 54.840 -0.109 0.000 0.890 162 L CB -1.154 40.824 42.059 -0.135 0.000 1.103 162 L HN 0.230 nan 8.230 nan 0.000 0.468 163 K N -0.304 120.037 120.400 -0.098 0.000 3.585 163 K HA -0.114 4.207 4.320 0.002 0.000 0.275 163 K C -0.684 175.866 176.600 -0.084 0.000 1.026 163 K CA 0.035 56.275 56.287 -0.079 0.000 0.800 163 K CB -1.687 30.776 32.500 -0.063 0.000 1.401 163 K HN 0.009 nan 8.250 nan 0.000 0.453 164 V N 1.482 121.331 119.914 -0.108 0.000 2.555 164 V HA 0.421 4.542 4.120 0.002 0.000 0.302 164 V C -1.392 174.660 176.094 -0.070 0.000 1.038 164 V CA -1.758 60.475 62.300 -0.111 0.000 0.887 164 V CB 1.641 33.327 31.823 -0.228 0.000 0.991 164 V HN 0.246 nan 8.190 nan 0.000 0.434 165 P HA 0.065 nan 4.420 nan 0.000 0.270 165 P C 0.459 177.759 177.300 -0.001 0.000 1.227 165 P CA -0.094 62.999 63.100 -0.011 0.000 0.788 165 P CB 0.874 32.578 31.700 0.006 0.000 0.926 166 A N 1.159 123.983 122.820 0.006 0.000 2.216 166 A HA -0.140 4.181 4.320 0.002 0.000 0.214 166 A C 1.928 179.534 177.584 0.036 0.000 1.160 166 A CA 1.044 53.091 52.037 0.017 0.000 0.725 166 A CB -0.976 18.033 19.000 0.015 0.000 0.784 166 A HN 0.729 nan 8.150 nan 0.000 0.472 167 E N -0.688 119.537 120.200 0.041 0.000 2.072 167 E HA -0.159 4.192 4.350 0.002 0.000 0.190 167 E C 1.606 178.258 176.600 0.087 0.000 0.982 167 E CA 1.468 57.900 56.400 0.054 0.000 0.803 167 E CB -0.699 29.028 29.700 0.046 0.000 0.755 167 E HN 0.522 nan 8.360 nan 0.000 0.453 168 C N 1.851 121.222 119.300 0.118 0.000 2.472 168 C HA 0.007 4.469 4.460 0.002 0.000 0.278 168 C C 1.887 177.055 174.990 0.296 0.000 1.447 168 C CA 0.154 59.316 59.018 0.240 0.000 1.773 168 C CB -0.970 26.961 27.740 0.319 0.000 1.793 168 C HN 0.396 nan 8.230 nan 0.000 0.544 169 D N 1.291 121.786 120.400 0.158 0.000 2.116 169 D HA -0.158 4.484 4.640 0.002 0.000 0.193 169 D C 2.130 178.524 176.300 0.156 0.000 0.998 169 D CA 1.568 55.649 54.000 0.136 0.000 0.836 169 D CB -0.249 40.592 40.800 0.069 0.000 0.951 169 D HN 0.474 nan 8.370 nan 0.000 0.449 170 E N 0.584 120.857 120.200 0.121 0.000 2.047 170 E HA -0.126 4.225 4.350 0.002 0.000 0.191 170 E C 1.865 178.533 176.600 0.113 0.000 0.987 170 E CA 1.065 57.524 56.400 0.099 0.000 0.799 170 E CB 0.096 29.835 29.700 0.065 0.000 0.752 170 E HN 0.031 nan 8.360 nan 0.000 0.449 171 K N -0.158 120.308 120.400 0.109 0.000 2.020 171 K HA -0.177 4.145 4.320 0.002 0.000 0.212 171 K C 2.209 178.819 176.600 0.018 0.000 1.050 171 K CA 1.424 57.726 56.287 0.026 0.000 0.929 171 K CB -0.804 31.663 32.500 -0.055 0.000 0.714 171 K HN 0.232 nan 8.250 nan 0.000 0.443 172 F N 1.159 121.166 119.950 0.094 0.000 2.186 172 F HA -0.067 4.461 4.527 0.002 0.000 0.299 172 F C 2.710 178.636 175.800 0.210 0.000 1.090 172 F CA 1.077 59.171 58.000 0.156 0.000 1.307 172 F CB -0.297 38.764 39.000 0.100 0.000 1.019 172 F HN 0.051 nan 8.300 nan 0.000 0.489 173 R N 0.531 121.203 120.500 0.288 0.000 2.096 173 R HA -0.124 4.217 4.340 0.002 0.000 0.235 173 R C 2.291 178.682 176.300 0.153 0.000 1.127 173 R CA 1.225 57.438 56.100 0.189 0.000 0.968 173 R CB -0.158 30.214 30.300 0.120 0.000 0.861 173 R HN 0.193 nan 8.270 nan 0.000 0.440 174 R N -0.720 119.866 120.500 0.142 0.000 2.148 174 R HA -0.118 4.224 4.340 0.002 0.000 0.223 174 R C 2.017 178.386 176.300 0.115 0.000 1.088 174 R CA 1.144 57.306 56.100 0.104 0.000 0.985 174 R CB -0.199 30.150 30.300 0.081 0.000 0.880 174 R HN 0.235 nan 8.270 nan 0.000 0.451 175 F N 0.320 120.281 119.950 0.019 0.000 2.128 175 F HA 0.035 4.563 4.527 0.002 0.000 0.295 175 F C 2.065 177.905 175.800 0.066 0.000 1.100 175 F CA 1.582 59.588 58.000 0.010 0.000 1.260 175 F CB -0.584 38.380 39.000 -0.060 0.000 1.009 175 F HN -0.076 nan 8.300 nan 0.000 0.476 176 G N -0.487 108.272 108.800 -0.068 0.000 2.402 176 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 176 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 176 G C 1.723 176.580 174.900 -0.072 0.000 1.162 176 G CA 0.906 45.936 45.100 -0.117 0.000 0.777 176 G HN 0.437 nan 8.290 nan 0.000 0.539 177 S N 1.456 117.166 115.700 0.018 0.000 2.359 177 S HA -0.079 4.392 4.470 0.002 0.000 0.224 177 S C 2.785 177.399 174.600 0.025 0.000 1.035 177 S CA 1.340 59.590 58.200 0.084 0.000 1.018 177 S CB -0.537 62.725 63.200 0.103 0.000 0.876 177 S HN 0.597 nan 8.310 nan 0.000 0.448 178 A N 1.725 124.511 122.820 -0.055 0.000 1.851 178 A HA -0.145 4.176 4.320 0.002 0.000 0.216 178 A C 2.401 179.903 177.584 -0.136 0.000 1.195 178 A CA 2.214 54.199 52.037 -0.086 0.000 0.622 178 A CB -1.617 17.331 19.000 -0.087 0.000 0.831 178 A HN 0.465 nan 8.150 nan 0.000 0.444 179 T N 0.389 114.775 114.554 -0.281 0.000 2.665 179 T HA -0.113 4.238 4.350 0.002 0.000 0.268 179 T C 2.187 176.815 174.700 -0.120 0.000 1.035 179 T CA 1.923 63.861 62.100 -0.270 0.000 1.151 179 T CB -0.557 68.001 68.868 -0.517 0.000 0.862 179 T HN 0.636 nan 8.240 nan 0.000 0.438 180 A N 2.362 125.149 122.820 -0.055 0.000 1.908 180 A HA -0.186 4.135 4.320 0.002 0.000 0.218 180 A C 2.309 179.906 177.584 0.020 0.000 1.181 180 A CA 1.978 54.035 52.037 0.033 0.000 0.627 180 A CB -0.539 18.573 19.000 0.187 0.000 0.818 180 A HN 0.711 nan 8.150 nan 0.000 0.445 181 R N -0.733 119.760 120.500 -0.012 0.000 2.148 181 R HA 0.243 4.584 4.340 0.002 0.000 0.223 181 R C 2.116 178.367 176.300 -0.082 0.000 1.088 181 R CA 1.177 57.202 56.100 -0.125 0.000 0.985 181 R CB -0.518 29.625 30.300 -0.262 0.000 0.880 181 R HN 0.309 nan 8.270 nan 0.000 0.451 182 A N 1.790 124.572 122.820 -0.064 0.000 1.872 182 A HA -0.018 4.304 4.320 0.002 0.000 0.214 182 A C 2.067 179.635 177.584 -0.027 0.000 1.187 182 A CA 0.813 52.818 52.037 -0.053 0.000 0.614 182 A CB -0.323 18.642 19.000 -0.058 0.000 0.826 182 A HN 0.193 nan 8.150 nan 0.000 0.442 183 L N 0.086 121.303 121.223 -0.011 0.000 2.261 183 L HA -0.068 4.273 4.340 0.002 0.000 0.216 183 L C 2.224 179.140 176.870 0.077 0.000 1.114 183 L CA 1.525 56.391 54.840 0.043 0.000 0.777 183 L CB -0.877 41.186 42.059 0.007 0.000 0.910 183 L HN 0.410 nan 8.230 nan 0.000 0.440 184 G N -1.209 107.610 108.800 0.033 0.000 3.379 184 G HA2 0.220 4.181 3.960 0.002 0.000 0.253 184 G HA3 0.220 4.181 3.960 0.002 0.000 0.253 184 G C 1.084 176.030 174.900 0.076 0.000 1.262 184 G CA 0.537 45.676 45.100 0.064 0.000 0.959 184 G HN 0.311 nan 8.290 nan 0.000 0.524 185 V N -3.083 116.859 119.914 0.047 0.000 3.633 185 V HA 0.456 4.577 4.120 0.002 0.000 0.283 185 V C 1.446 177.558 176.094 0.031 0.000 1.305 185 V CA 0.843 63.145 62.300 0.003 0.000 1.153 185 V CB 0.289 32.076 31.823 -0.061 0.000 0.950 185 V HN 0.139 nan 8.190 nan 0.000 0.432 186 G N -0.350 108.546 108.800 0.160 0.000 3.274 186 G HA2 0.281 4.243 3.960 0.002 0.000 0.250 186 G HA3 0.281 4.243 3.960 0.002 0.000 0.250 186 G C 0.661 175.793 174.900 0.386 0.000 1.024 186 G CA 0.121 45.404 45.100 0.305 0.000 0.840 186 G HN 0.383 nan 8.290 nan 0.000 0.522 187 L N 0.951 122.346 121.223 0.286 0.000 2.693 187 L HA 0.387 4.728 4.340 0.002 0.000 0.235 187 L C 0.247 177.315 176.870 0.331 0.000 1.127 187 L CA 0.046 55.070 54.840 0.307 0.000 0.914 187 L CB 1.161 43.356 42.059 0.226 0.000 1.193 187 L HN 0.115 nan 8.230 nan 0.000 0.502 188 V N -6.551 113.480 119.914 0.194 0.000 2.924 188 V HA 0.450 4.572 4.120 0.002 0.000 0.300 188 V C -2.140 173.934 176.094 -0.033 0.000 1.227 188 V CA -1.174 61.198 62.300 0.121 0.000 0.954 188 V CB 1.284 33.265 31.823 0.263 0.000 1.055 188 V HN -0.182 nan 8.190 nan 0.000 0.429 189 P HA -0.091 nan 4.420 nan 0.000 0.215 189 P C 0.406 177.574 177.300 -0.220 0.000 1.157 189 P CA 1.709 64.697 63.100 -0.187 0.000 0.874 189 P CB 0.085 31.652 31.700 -0.221 0.000 0.790 190 R N -1.349 118.938 120.500 -0.354 0.000 2.856 190 R HA 0.660 5.001 4.340 0.002 0.000 0.258 190 R C -1.030 175.156 176.300 -0.189 0.000 1.066 190 R CA -0.899 55.024 56.100 -0.296 0.000 1.045 190 R CB 1.164 31.237 30.300 -0.377 0.000 1.178 190 R HN -0.233 nan 8.270 nan 0.000 0.499 191 V N -0.167 119.674 119.914 -0.121 0.000 3.160 191 V HA 0.185 4.306 4.120 0.002 0.000 0.310 191 V C -0.521 175.551 176.094 -0.037 0.000 1.181 191 V CA -0.627 61.630 62.300 -0.072 0.000 1.047 191 V CB 2.157 33.933 31.823 -0.078 0.000 1.068 191 V HN 0.900 nan 8.190 nan 0.000 0.441 192 D N -0.314 120.071 120.400 -0.024 0.000 2.338 192 D HA 0.157 4.798 4.640 0.002 0.000 0.208 192 D C 0.544 176.850 176.300 0.010 0.000 0.997 192 D CA 0.637 54.654 54.000 0.029 0.000 0.880 192 D CB 0.749 41.596 40.800 0.078 0.000 0.980 192 D HN 0.630 nan 8.370 nan 0.000 0.509 193 E N 0.072 120.261 120.200 -0.018 0.000 2.316 193 E HA 0.274 4.625 4.350 0.002 0.000 0.258 193 E C -0.914 175.671 176.600 -0.025 0.000 0.952 193 E CA -0.739 55.654 56.400 -0.012 0.000 0.818 193 E CB 1.283 30.978 29.700 -0.009 0.000 1.260 193 E HN 0.064 nan 8.360 nan 0.000 0.416 194 E N 0.226 120.414 120.200 -0.020 0.000 2.179 194 E HA 0.260 4.611 4.350 0.002 0.000 0.275 194 E C 0.099 176.684 176.600 -0.025 0.000 0.945 194 E CA -0.554 55.831 56.400 -0.025 0.000 0.792 194 E CB 1.605 31.292 29.700 -0.022 0.000 1.125 194 E HN 0.293 nan 8.360 nan 0.000 0.397 195 T N 2.071 116.607 114.554 -0.031 0.000 2.760 195 T HA -0.249 4.102 4.350 0.002 0.000 0.269 195 T C 1.453 176.141 174.700 -0.021 0.000 1.047 195 T CA 2.116 64.198 62.100 -0.030 0.000 1.139 195 T CB -0.207 68.640 68.868 -0.036 0.000 0.855 195 T HN 0.507 nan 8.240 nan 0.000 0.471 196 K N 1.236 121.626 120.400 -0.017 0.000 1.973 196 K HA -0.123 4.198 4.320 0.002 0.000 0.212 196 K C 2.476 179.073 176.600 -0.006 0.000 1.047 196 K CA 2.433 58.713 56.287 -0.012 0.000 0.937 196 K CB -1.006 31.488 32.500 -0.011 0.000 0.721 196 K HN 0.474 nan 8.250 nan 0.000 0.440 197 T N -0.273 114.278 114.554 -0.004 0.000 2.770 197 T HA -0.111 4.240 4.350 0.002 0.000 0.263 197 T C 2.051 176.754 174.700 0.006 0.000 1.039 197 T CA 1.205 63.307 62.100 0.003 0.000 1.142 197 T CB -0.729 68.142 68.868 0.005 0.000 0.868 197 T HN 0.242 nan 8.240 nan 0.000 0.435 198 L N 0.708 121.930 121.223 -0.002 0.000 2.010 198 L HA -0.152 4.189 4.340 0.002 0.000 0.219 198 L C 2.759 179.631 176.870 0.002 0.000 1.077 198 L CA 1.609 56.445 54.840 -0.006 0.000 0.773 198 L CB -0.634 41.412 42.059 -0.021 0.000 0.892 198 L HN 0.173 nan 8.230 nan 0.000 0.436 199 V N -0.482 119.433 119.914 0.001 0.000 2.594 199 V HA -0.295 3.826 4.120 0.002 0.000 0.253 199 V C 2.525 178.635 176.094 0.028 0.000 1.069 199 V CA 1.741 64.048 62.300 0.012 0.000 1.082 199 V CB -0.258 31.566 31.823 0.003 0.000 0.680 199 V HN 0.625 nan 8.190 nan 0.000 0.469 200 A N -1.495 121.339 122.820 0.023 0.000 1.930 200 A HA -0.127 4.195 4.320 0.002 0.000 0.215 200 A C 2.454 180.066 177.584 0.046 0.000 1.176 200 A CA 1.778 53.831 52.037 0.026 0.000 0.632 200 A CB -0.556 18.453 19.000 0.015 0.000 0.819 200 A HN 0.507 nan 8.150 nan 0.000 0.445 201 S N -0.129 115.604 115.700 0.055 0.000 2.382 201 S HA -0.167 4.305 4.470 0.002 0.000 0.228 201 S C 2.047 176.774 174.600 0.211 0.000 1.027 201 S CA 1.713 59.970 58.200 0.095 0.000 0.991 201 S CB -0.677 62.566 63.200 0.071 0.000 0.823 201 S HN 0.715 nan 8.310 nan 0.000 0.469 202 V N -0.098 119.926 119.914 0.185 0.000 2.307 202 V HA -0.126 3.996 4.120 0.002 0.000 0.245 202 V C 2.161 178.430 176.094 0.292 0.000 1.045 202 V CA 2.087 64.587 62.300 0.334 0.000 1.024 202 V CB -1.866 30.055 31.823 0.163 0.000 0.651 202 V HN 0.363 nan 8.190 nan 0.000 0.449 203 T N 0.444 115.079 114.554 0.135 0.000 2.788 203 T HA -0.185 4.167 4.350 0.002 0.000 0.268 203 T C 1.854 176.562 174.700 0.013 0.000 1.044 203 T CA 2.052 64.191 62.100 0.065 0.000 1.139 203 T CB -0.306 68.582 68.868 0.033 0.000 0.867 203 T HN 0.702 nan 8.240 nan 0.000 0.454 204 E N 0.658 120.863 120.200 0.008 0.000 2.208 204 E HA 0.002 4.353 4.350 0.002 0.000 0.193 204 E C 2.213 178.712 176.600 -0.168 0.000 0.988 204 E CA 1.076 57.443 56.400 -0.054 0.000 0.828 204 E CB -0.524 29.155 29.700 -0.034 0.000 0.763 204 E HN 0.471 nan 8.360 nan 0.000 0.478 205 G N 0.275 108.955 108.800 -0.201 0.000 2.404 205 G HA2 -0.168 3.793 3.960 0.002 0.000 0.213 205 G HA3 -0.168 3.793 3.960 0.002 0.000 0.213 205 G C 1.293 175.793 174.900 -0.667 0.000 1.189 205 G CA 0.540 45.199 45.100 -0.736 0.000 0.796 205 G HN 0.200 nan 8.290 nan 0.000 0.532 206 L N 1.681 122.700 121.223 -0.339 0.000 2.079 206 L HA 0.023 4.364 4.340 0.002 0.000 0.210 206 L C 3.249 180.138 176.870 0.031 0.000 1.081 206 L CA 1.540 56.337 54.840 -0.072 0.000 0.752 206 L CB -1.003 41.103 42.059 0.079 0.000 0.896 206 L HN 0.294 nan 8.230 nan 0.000 0.433 207 A N -0.540 122.246 122.820 -0.056 0.000 1.841 207 A HA -0.224 4.097 4.320 0.002 0.000 0.216 207 A C 2.356 179.934 177.584 -0.010 0.000 1.199 207 A CA 1.970 53.986 52.037 -0.034 0.000 0.621 207 A CB -0.994 17.971 19.000 -0.059 0.000 0.835 207 A HN 0.348 nan 8.150 nan 0.000 0.445 208 L N -1.233 119.928 121.223 -0.104 0.000 2.013 208 L HA -0.221 4.121 4.340 0.002 0.000 0.212 208 L C 2.602 179.513 176.870 0.069 0.000 1.073 208 L CA 1.414 56.221 54.840 -0.056 0.000 0.753 208 L CB -0.490 41.424 42.059 -0.243 0.000 0.890 208 L HN 0.468 nan 8.230 nan 0.000 0.432 209 L N -0.750 120.485 121.223 0.019 0.000 2.079 209 L HA -0.282 4.060 4.340 0.002 0.000 0.210 209 L C 2.561 179.434 176.870 0.005 0.000 1.081 209 L CA 1.878 56.764 54.840 0.076 0.000 0.752 209 L CB -0.855 41.193 42.059 -0.018 0.000 0.896 209 L HN 0.301 nan 8.230 nan 0.000 0.433 210 H N -1.443 117.626 119.070 -0.002 0.000 2.457 210 H HA -0.010 4.547 4.556 0.002 0.000 0.294 210 H C 1.965 177.300 175.328 0.011 0.000 1.064 210 H CA 1.084 57.135 56.048 0.004 0.000 1.330 210 H CB -0.041 29.718 29.762 -0.005 0.000 1.395 210 H HN 0.501 nan 8.280 nan 0.000 0.541 211 G N 0.342 109.212 108.800 0.117 0.000 2.394 211 G HA2 -0.151 3.810 3.960 0.002 0.000 0.215 211 G HA3 -0.151 3.810 3.960 0.002 0.000 0.215 211 G C 1.898 176.829 174.900 0.052 0.000 1.165 211 G CA 0.717 45.862 45.100 0.074 0.000 0.784 211 G HN 0.201 nan 8.290 nan 0.000 0.535 212 V N 0.990 120.940 119.914 0.061 0.000 2.287 212 V HA -0.134 3.988 4.120 0.002 0.000 0.248 212 V C 2.808 178.902 176.094 0.000 0.000 1.053 212 V CA 1.182 63.503 62.300 0.034 0.000 1.027 212 V CB -0.461 31.392 31.823 0.049 0.000 0.646 212 V HN 0.206 nan 8.190 nan 0.000 0.447 213 L N 0.060 121.271 121.223 -0.020 0.000 2.141 213 L HA -0.117 4.225 4.340 0.002 0.000 0.209 213 L C 2.147 179.006 176.870 -0.017 0.000 1.094 213 L CA 1.705 56.521 54.840 -0.040 0.000 0.763 213 L CB -1.311 40.690 42.059 -0.098 0.000 0.908 213 L HN 0.387 nan 8.230 nan 0.000 0.437 214 D N -0.910 119.493 120.400 0.005 0.000 2.123 214 D HA -0.169 4.473 4.640 0.002 0.000 0.200 214 D C 2.073 178.379 176.300 0.009 0.000 0.976 214 D CA 0.647 54.656 54.000 0.015 0.000 0.831 214 D CB 0.067 40.887 40.800 0.033 0.000 0.974 214 D HN 0.290 nan 8.370 nan 0.000 0.469 215 E N 1.061 121.266 120.200 0.009 0.000 2.051 215 E HA -0.190 4.162 4.350 0.002 0.000 0.192 215 E C 2.085 178.682 176.600 -0.004 0.000 0.991 215 E CA 0.825 57.228 56.400 0.005 0.000 0.799 215 E CB 0.106 29.811 29.700 0.007 0.000 0.748 215 E HN -0.029 nan 8.360 nan 0.000 0.449 216 R N 0.881 121.375 120.500 -0.010 0.000 2.081 216 R HA -0.062 4.280 4.340 0.002 0.000 0.235 216 R C 2.424 178.716 176.300 -0.013 0.000 1.131 216 R CA 1.807 57.898 56.100 -0.016 0.000 0.960 216 R CB -0.503 29.783 30.300 -0.024 0.000 0.856 216 R HN 0.031 nan 8.270 nan 0.000 0.436 217 R N -0.023 120.470 120.500 -0.011 0.000 2.117 217 R HA -0.123 4.218 4.340 0.002 0.000 0.243 217 R C 2.349 178.647 176.300 -0.005 0.000 1.143 217 R CA 2.030 58.125 56.100 -0.008 0.000 0.968 217 R CB -0.238 30.059 30.300 -0.005 0.000 0.863 217 R HN 0.194 nan 8.270 nan 0.000 0.444 218 R N -0.211 120.287 120.500 -0.002 0.000 2.052 218 R HA 0.006 4.348 4.340 0.002 0.000 0.226 218 R C -0.138 176.160 176.300 -0.003 0.000 1.145 218 R CA 1.203 57.302 56.100 -0.001 0.000 0.952 218 R CB 0.068 30.370 30.300 0.002 0.000 0.847 218 R HN 0.149 nan 8.270 nan 0.000 0.431 219 N N 2.773 121.470 118.700 -0.005 0.000 3.105 219 N HA 0.245 4.987 4.740 0.002 0.000 0.256 219 N C -2.493 173.011 175.510 -0.011 0.000 1.174 219 N CA -1.349 51.697 53.050 -0.007 0.000 1.030 219 N CB 1.383 39.866 38.487 -0.007 0.000 1.305 219 N HN 0.324 nan 8.380 nan 0.000 0.509 220 P HA 0.132 nan 4.420 nan 0.000 0.269 220 P C -0.172 177.118 177.300 -0.016 0.000 1.215 220 P CA -0.058 63.034 63.100 -0.015 0.000 0.780 220 P CB 1.405 33.097 31.700 -0.013 0.000 0.898 221 L N 0.436 121.646 121.223 -0.020 0.000 2.303 221 L HA 0.459 4.801 4.340 0.002 0.000 0.266 221 L C 0.848 177.704 176.870 -0.023 0.000 1.011 221 L CA -1.053 53.774 54.840 -0.022 0.000 0.818 221 L CB 1.724 43.767 42.059 -0.027 0.000 1.326 221 L HN 0.409 nan 8.230 nan 0.000 0.435 222 E N 1.855 122.041 120.200 -0.022 0.000 2.301 222 E HA 0.037 4.388 4.350 0.002 0.000 0.275 222 E C -0.177 176.407 176.600 -0.028 0.000 1.030 222 E CA -0.393 55.993 56.400 -0.022 0.000 0.852 222 E CB 0.711 30.400 29.700 -0.019 0.000 1.060 222 E HN 0.636 nan 8.360 nan 0.000 0.401 223 N N 2.924 121.606 118.700 -0.029 0.000 2.671 223 N HA -0.229 4.513 4.740 0.002 0.000 0.261 223 N C -1.766 173.716 175.510 -0.047 0.000 1.053 223 N CA 1.400 54.428 53.050 -0.036 0.000 0.732 223 N CB -0.673 37.793 38.487 -0.034 0.000 0.887 223 N HN 0.701 nan 8.380 nan 0.000 0.546 224 D N -1.117 119.254 120.400 -0.047 0.000 2.964 224 D HA 0.380 5.021 4.640 0.002 0.000 0.234 224 D C 1.144 177.409 176.300 -0.058 0.000 1.223 224 D CA -0.760 53.206 54.000 -0.055 0.000 0.889 224 D CB 1.713 42.485 40.800 -0.045 0.000 1.609 224 D HN -0.152 nan 8.370 nan 0.000 0.523 225 V N 3.388 123.256 119.914 -0.076 0.000 2.358 225 V HA -0.170 3.952 4.120 0.002 0.000 0.246 225 V C 2.213 178.280 176.094 -0.044 0.000 1.047 225 V CA 1.437 63.693 62.300 -0.073 0.000 1.035 225 V CB -0.635 31.120 31.823 -0.113 0.000 0.658 225 V HN 0.640 nan 8.190 nan 0.000 0.452 226 L N -0.540 120.657 121.223 -0.045 0.000 2.109 226 L HA -0.103 4.239 4.340 0.002 0.000 0.207 226 L C 2.650 179.503 176.870 -0.027 0.000 1.086 226 L CA 1.603 56.424 54.840 -0.032 0.000 0.760 226 L CB -1.008 41.028 42.059 -0.038 0.000 0.910 226 L HN 0.318 nan 8.230 nan 0.000 0.437 227 T N 0.032 114.567 114.554 -0.030 0.000 2.652 227 T HA -0.284 4.067 4.350 0.002 0.000 0.267 227 T C 1.935 176.623 174.700 -0.020 0.000 1.039 227 T CA 1.614 63.700 62.100 -0.024 0.000 1.153 227 T CB -0.248 68.605 68.868 -0.025 0.000 0.863 227 T HN 0.209 nan 8.240 nan 0.000 0.428 228 M N 0.880 120.467 119.600 -0.022 0.000 2.082 228 M HA -0.101 4.380 4.480 0.002 0.000 0.258 228 M C 2.153 178.447 176.300 -0.011 0.000 1.069 228 M CA 1.791 57.081 55.300 -0.017 0.000 1.102 228 M CB -0.862 31.725 32.600 -0.021 0.000 1.336 228 M HN 0.286 nan 8.290 nan 0.000 0.404 229 L N -0.103 121.114 121.223 -0.009 0.000 2.056 229 L HA -0.222 4.120 4.340 0.002 0.000 0.207 229 L C 2.451 179.317 176.870 -0.006 0.000 1.078 229 L CA 0.873 55.712 54.840 -0.002 0.000 0.749 229 L CB -0.763 41.299 42.059 0.005 0.000 0.901 229 L HN 0.335 nan 8.230 nan 0.000 0.433 230 L N -0.557 120.659 121.223 -0.012 0.000 2.187 230 L HA -0.243 4.099 4.340 0.002 0.000 0.213 230 L C 2.613 179.477 176.870 -0.010 0.000 1.100 230 L CA 1.207 56.040 54.840 -0.013 0.000 0.765 230 L CB -0.498 41.552 42.059 -0.016 0.000 0.904 230 L HN 0.412 nan 8.230 nan 0.000 0.437 231 Q N -0.220 119.575 119.800 -0.009 0.000 2.061 231 Q HA -0.003 4.339 4.340 0.002 0.000 0.195 231 Q C 2.421 178.419 176.000 -0.005 0.000 0.967 231 Q CA 1.053 56.852 55.803 -0.007 0.000 0.829 231 Q CB -0.273 28.461 28.738 -0.007 0.000 0.900 231 Q HN 0.482 nan 8.270 nan 0.000 0.450 232 A N 1.785 124.603 122.820 -0.004 0.000 2.234 232 A HA -0.242 4.080 4.320 0.002 0.000 0.216 232 A C 1.798 179.381 177.584 -0.001 0.000 1.167 232 A CA 1.695 53.731 52.037 -0.001 0.000 0.698 232 A CB -0.480 18.520 19.000 0.001 0.000 0.779 232 A HN 0.586 nan 8.150 nan 0.000 0.475 233 E N -0.888 119.310 120.200 -0.003 0.000 2.083 233 E HA 0.317 4.668 4.350 0.002 0.000 0.193 233 E C 1.772 178.369 176.600 -0.006 0.000 0.950 233 E CA 0.461 56.858 56.400 -0.005 0.000 0.849 233 E CB -0.507 29.187 29.700 -0.009 0.000 0.827 233 E HN 0.250 nan 8.360 nan 0.000 0.465 234 A N 0.706 123.523 122.820 -0.006 0.000 2.255 234 A HA 0.034 4.355 4.320 0.002 0.000 0.206 234 A C -0.005 177.577 177.584 -0.003 0.000 1.193 234 A CA 0.835 52.869 52.037 -0.005 0.000 0.794 234 A CB -0.454 18.543 19.000 -0.005 0.000 0.794 234 A HN 0.348 nan 8.150 nan 0.000 0.481 235 D N -3.373 117.025 120.400 -0.003 0.000 2.964 235 D HA 0.450 5.092 4.640 0.002 0.000 0.234 235 D C 0.901 177.200 176.300 -0.001 0.000 1.223 235 D CA 0.504 54.502 54.000 -0.002 0.000 0.889 235 D CB 1.103 41.902 40.800 -0.003 0.000 1.609 235 D HN 0.377 nan 8.370 nan 0.000 0.523 236 G N 2.846 111.646 108.800 0.000 0.000 2.382 236 G HA2 -0.302 3.660 3.960 0.002 0.000 0.259 236 G HA3 -0.302 3.660 3.960 0.002 0.000 0.259 236 G C 0.425 175.327 174.900 0.003 0.000 1.009 236 G CA 1.136 46.236 45.100 0.002 0.000 0.625 236 G HN 2.031 nan 8.290 nan 0.000 0.541 237 S N -2.163 113.538 115.700 0.002 0.000 3.530 237 S HA -0.197 4.274 4.470 0.002 0.000 0.472 237 S C 0.696 175.300 174.600 0.006 0.000 0.818 237 S CA 1.991 60.193 58.200 0.003 0.000 1.367 237 S CB -1.555 61.647 63.200 0.003 0.000 0.912 237 S HN 1.335 nan 8.310 nan 0.000 0.672 238 R N -0.223 120.281 120.500 0.006 0.000 2.394 238 R HA 0.635 4.976 4.340 0.002 0.000 0.220 238 R C 0.193 176.499 176.300 0.011 0.000 0.887 238 R CA 0.122 56.228 56.100 0.009 0.000 1.034 238 R CB 0.461 30.765 30.300 0.007 0.000 1.179 238 R HN 0.514 nan 8.270 nan 0.000 0.561 239 L N 0.275 121.502 121.223 0.007 0.000 2.388 239 L HA 0.608 4.950 4.340 0.002 0.000 0.264 239 L C -1.084 175.785 176.870 -0.003 0.000 0.998 239 L CA -0.519 54.325 54.840 0.008 0.000 0.817 239 L CB 2.297 44.362 42.059 0.009 0.000 1.338 239 L HN 0.117 nan 8.230 nan 0.000 0.414 240 S N 0.551 116.244 115.700 -0.011 0.000 2.542 240 S HA 0.477 4.948 4.470 0.002 0.000 0.293 240 S C 0.748 175.320 174.600 -0.047 0.000 1.089 240 S CA 0.051 58.228 58.200 -0.038 0.000 0.961 240 S CB 1.489 64.648 63.200 -0.068 0.000 1.062 240 S HN 0.727 nan 8.310 nan 0.000 0.483 241 T N 3.101 117.624 114.554 -0.051 0.000 2.572 241 T HA -0.301 4.051 4.350 0.002 0.000 0.258 241 T C 1.574 176.244 174.700 -0.051 0.000 1.154 241 T CA 2.578 64.652 62.100 -0.044 0.000 1.157 241 T CB -0.871 67.975 68.868 -0.037 0.000 0.856 241 T HN 0.811 nan 8.240 nan 0.000 0.443 242 K N 1.133 121.460 120.400 -0.120 0.000 2.000 242 K HA -0.200 4.121 4.320 0.002 0.000 0.218 242 K C 2.388 178.983 176.600 -0.007 0.000 1.053 242 K CA 2.068 58.268 56.287 -0.145 0.000 0.946 242 K CB -0.336 31.813 32.500 -0.585 0.000 0.723 242 K HN 0.511 nan 8.250 nan 0.000 0.446 243 E N 0.847 121.043 120.200 -0.006 0.000 2.267 243 E HA -0.171 4.180 4.350 0.002 0.000 0.197 243 E C 2.012 178.660 176.600 0.080 0.000 0.998 243 E CA 0.693 57.151 56.400 0.097 0.000 0.830 243 E CB -0.097 29.656 29.700 0.090 0.000 0.751 243 E HN 0.280 nan 8.360 nan 0.000 0.491 244 L N 0.155 121.401 121.223 0.039 0.000 2.022 244 L HA -0.121 4.221 4.340 0.002 0.000 0.204 244 L C 2.241 179.134 176.870 0.039 0.000 1.076 244 L CA 0.855 55.714 54.840 0.031 0.000 0.749 244 L CB -0.104 41.955 42.059 -0.000 0.000 0.903 244 L HN -0.043 nan 8.230 nan 0.000 0.439 245 V N 0.617 120.542 119.914 0.019 0.000 2.490 245 V HA -0.271 3.850 4.120 0.002 0.000 0.250 245 V C 2.795 178.945 176.094 0.093 0.000 1.061 245 V CA 1.544 63.851 62.300 0.012 0.000 1.064 245 V CB -1.071 30.733 31.823 -0.033 0.000 0.670 245 V HN 0.613 nan 8.190 nan 0.000 0.461 246 A N -0.281 122.615 122.820 0.127 0.000 1.877 246 A HA -0.186 4.136 4.320 0.002 0.000 0.216 246 A C 2.288 179.968 177.584 0.161 0.000 1.186 246 A CA 1.947 54.087 52.037 0.171 0.000 0.620 246 A CB -0.573 18.552 19.000 0.208 0.000 0.822 246 A HN 0.463 nan 8.150 nan 0.000 0.443 247 L N 0.593 121.897 121.223 0.136 0.000 2.013 247 L HA -0.201 4.140 4.340 0.002 0.000 0.212 247 L C 2.624 179.576 176.870 0.136 0.000 1.073 247 L CA 2.555 57.472 54.840 0.128 0.000 0.753 247 L CB -0.406 41.714 42.059 0.101 0.000 0.890 247 L HN 0.438 nan 8.230 nan 0.000 0.432 248 V N -2.838 117.150 119.914 0.123 0.000 2.427 248 V HA -0.058 4.063 4.120 0.002 0.000 0.248 248 V C 2.464 178.672 176.094 0.190 0.000 1.051 248 V CA 1.541 63.920 62.300 0.131 0.000 1.048 248 V CB -1.859 30.014 31.823 0.083 0.000 0.666 248 V HN 0.463 nan 8.190 nan 0.000 0.456 249 G N -0.031 108.901 108.800 0.221 0.000 2.402 249 G HA2 -0.062 3.899 3.960 0.002 0.000 0.216 249 G HA3 -0.062 3.899 3.960 0.002 0.000 0.216 249 G C 1.725 176.805 174.900 0.299 0.000 1.162 249 G CA 1.189 46.503 45.100 0.358 0.000 0.777 249 G HN 0.817 nan 8.290 nan 0.000 0.539 250 A N 1.236 124.178 122.820 0.204 0.000 1.859 250 A HA -0.077 4.245 4.320 0.002 0.000 0.217 250 A C 2.378 180.041 177.584 0.131 0.000 1.198 250 A CA 1.569 53.691 52.037 0.141 0.000 0.629 250 A CB -0.579 18.502 19.000 0.136 0.000 0.830 250 A HN 0.359 nan 8.150 nan 0.000 0.446 251 I N 0.085 120.740 120.570 0.141 0.000 2.113 251 I HA -0.344 3.828 4.170 0.002 0.000 0.242 251 I C 2.306 178.517 176.117 0.156 0.000 1.057 251 I CA 1.559 62.940 61.300 0.134 0.000 1.314 251 I CB -0.485 37.620 38.000 0.176 0.000 1.022 251 I HN 0.309 nan 8.210 nan 0.000 0.408 252 I N 0.997 121.692 120.570 0.208 0.000 2.127 252 I HA -0.285 3.886 4.170 0.002 0.000 0.241 252 I C 2.839 179.067 176.117 0.186 0.000 1.075 252 I CA 2.011 63.453 61.300 0.236 0.000 1.334 252 I CB -1.868 36.367 38.000 0.391 0.000 1.040 252 I HN 0.236 nan 8.210 nan 0.000 0.405 253 A N 0.680 123.593 122.820 0.155 0.000 1.930 253 A HA 0.006 4.328 4.320 0.002 0.000 0.217 253 A C 2.476 180.111 177.584 0.086 0.000 1.175 253 A CA 1.724 53.800 52.037 0.065 0.000 0.627 253 A CB -0.709 18.279 19.000 -0.019 0.000 0.815 253 A HN 0.427 nan 8.150 nan 0.000 0.443 254 A N -1.006 121.865 122.820 0.085 0.000 2.066 254 A HA 0.323 4.644 4.320 0.002 0.000 0.218 254 A C 1.749 179.390 177.584 0.095 0.000 1.157 254 A CA 1.336 53.422 52.037 0.083 0.000 0.670 254 A CB -0.492 18.542 19.000 0.056 0.000 0.804 254 A HN 0.857 nan 8.150 nan 0.000 0.453 255 G N -1.986 106.868 108.800 0.089 0.000 4.044 255 G HA2 0.395 4.356 3.960 0.002 0.000 0.297 255 G HA3 0.395 4.356 3.960 0.002 0.000 0.297 255 G C 0.535 175.467 174.900 0.054 0.000 1.101 255 G CA 0.727 45.871 45.100 0.073 0.000 0.884 255 G HN 0.231 nan 8.290 nan 0.000 0.538 256 T N -0.217 114.367 114.554 0.051 0.000 3.348 256 T HA 0.044 4.396 4.350 0.002 0.000 0.233 256 T C 1.786 176.438 174.700 -0.080 0.000 0.960 256 T CA 0.646 62.757 62.100 0.018 0.000 1.343 256 T CB 0.109 69.019 68.868 0.070 0.000 1.068 256 T HN 0.065 nan 8.240 nan 0.000 0.410 257 D N 1.873 122.236 120.400 -0.061 0.000 2.117 257 D HA -0.088 4.554 4.640 0.002 0.000 0.198 257 D C 2.453 178.451 176.300 -0.504 0.000 0.982 257 D CA 1.809 55.632 54.000 -0.294 0.000 0.828 257 D CB -0.784 40.035 40.800 0.032 0.000 0.967 257 D HN 0.530 nan 8.370 nan 0.000 0.464 258 T N -0.921 113.464 114.554 -0.281 0.000 2.624 258 T HA -0.197 4.154 4.350 0.002 0.000 0.268 258 T C 2.064 176.625 174.700 -0.230 0.000 1.041 258 T CA 2.131 64.065 62.100 -0.277 0.000 1.159 258 T CB -1.023 67.811 68.868 -0.057 0.000 0.863 258 T HN 0.001 nan 8.240 nan 0.000 0.434 259 T N 2.004 116.465 114.554 -0.155 0.000 2.904 259 T HA 0.180 4.532 4.350 0.002 0.000 0.267 259 T C 1.979 176.577 174.700 -0.170 0.000 1.059 259 T CA 1.069 63.109 62.100 -0.100 0.000 1.137 259 T CB -0.478 68.362 68.868 -0.047 0.000 0.879 259 T HN 0.445 nan 8.240 nan 0.000 0.467 260 I N 0.276 120.659 120.570 -0.313 0.000 2.127 260 I HA -0.221 3.951 4.170 0.002 0.000 0.241 260 I C 1.993 177.892 176.117 -0.362 0.000 1.075 260 I CA 1.610 62.670 61.300 -0.400 0.000 1.334 260 I CB -0.548 37.084 38.000 -0.613 0.000 1.040 260 I HN 0.230 nan 8.210 nan 0.000 0.405 261 Y N 0.197 120.398 120.300 -0.164 0.000 2.571 261 Y HA -0.099 4.452 4.550 0.002 0.000 0.294 261 Y C 2.086 177.895 175.900 -0.153 0.000 1.141 261 Y CA 0.388 58.387 58.100 -0.167 0.000 1.308 261 Y CB -0.667 37.544 38.460 -0.415 0.000 1.002 261 Y HN 0.169 nan 8.280 nan 0.000 0.551 262 L N -0.125 121.077 121.223 -0.035 0.000 2.044 262 L HA -0.065 4.276 4.340 0.002 0.000 0.205 262 L C 2.004 178.954 176.870 0.133 0.000 1.075 262 L CA 1.568 56.421 54.840 0.022 0.000 0.747 262 L CB -0.616 41.458 42.059 0.026 0.000 0.903 262 L HN 0.136 nan 8.230 nan 0.000 0.435 263 I N -0.159 120.470 120.570 0.098 0.000 2.226 263 I HA -0.261 3.910 4.170 0.002 0.000 0.245 263 I C 2.579 178.816 176.117 0.200 0.000 1.100 263 I CA 1.119 62.498 61.300 0.133 0.000 1.374 263 I CB -0.622 37.413 38.000 0.059 0.000 1.057 263 I HN 0.390 nan 8.210 nan 0.000 0.413 264 A N 0.805 123.756 122.820 0.218 0.000 1.855 264 A HA -0.191 4.130 4.320 0.002 0.000 0.215 264 A C 2.083 179.857 177.584 0.316 0.000 1.191 264 A CA 1.346 53.539 52.037 0.261 0.000 0.613 264 A CB -1.005 18.171 19.000 0.295 0.000 0.829 264 A HN 0.285 nan 8.150 nan 0.000 0.442 265 F N 0.449 120.474 119.950 0.125 0.000 2.154 265 F HA -0.190 4.339 4.527 0.002 0.000 0.301 265 F C 2.743 178.596 175.800 0.089 0.000 1.087 265 F CA 0.782 58.843 58.000 0.102 0.000 1.274 265 F CB -0.665 38.386 39.000 0.085 0.000 1.009 265 F HN 0.275 nan 8.300 nan 0.000 0.485 266 A N -0.460 122.543 122.820 0.305 0.000 1.872 266 A HA -0.092 4.230 4.320 0.002 0.000 0.214 266 A C 2.415 180.153 177.584 0.256 0.000 1.187 266 A CA 1.688 53.877 52.037 0.253 0.000 0.614 266 A CB -1.196 17.960 19.000 0.261 0.000 0.826 266 A HN 0.135 nan 8.150 nan 0.000 0.442 267 V N -0.100 119.991 119.914 0.294 0.000 2.332 267 V HA -0.259 3.862 4.120 0.002 0.000 0.248 267 V C 2.543 178.779 176.094 0.236 0.000 1.055 267 V CA 2.052 64.561 62.300 0.349 0.000 1.038 267 V CB -0.816 31.135 31.823 0.212 0.000 0.651 267 V HN 0.613 nan 8.190 nan 0.000 0.450 268 L N 0.424 121.723 121.223 0.125 0.000 2.042 268 L HA -0.189 4.153 4.340 0.002 0.000 0.210 268 L C 2.241 179.113 176.870 0.003 0.000 1.076 268 L CA 2.073 56.936 54.840 0.037 0.000 0.749 268 L CB -0.710 41.315 42.059 -0.058 0.000 0.893 268 L HN 0.321 nan 8.230 nan 0.000 0.432 269 N N -0.557 118.111 118.700 -0.054 0.000 2.331 269 N HA -0.085 4.656 4.740 0.002 0.000 0.180 269 N C 1.808 177.261 175.510 -0.096 0.000 1.019 269 N CA 1.345 54.248 53.050 -0.244 0.000 0.881 269 N CB -0.072 38.047 38.487 -0.613 0.000 0.972 269 N HN 0.420 nan 8.380 nan 0.000 0.435 270 L N 0.569 121.828 121.223 0.061 0.000 2.313 270 L HA 0.002 4.344 4.340 0.002 0.000 0.214 270 L C 2.023 178.946 176.870 0.088 0.000 1.119 270 L CA 0.372 55.245 54.840 0.054 0.000 0.809 270 L CB -0.136 41.843 42.059 -0.132 0.000 0.933 270 L HN 0.095 nan 8.230 nan 0.000 0.449 271 L N -0.782 120.535 121.223 0.156 0.000 2.162 271 L HA -0.044 4.298 4.340 0.002 0.000 0.205 271 L C 2.283 179.193 176.870 0.066 0.000 1.086 271 L CA 0.748 55.669 54.840 0.135 0.000 0.778 271 L CB -0.304 41.833 42.059 0.130 0.000 0.928 271 L HN 0.125 nan 8.230 nan 0.000 0.446 272 R N -0.431 120.088 120.500 0.031 0.000 2.328 272 R HA 0.078 4.419 4.340 0.002 0.000 0.200 272 R C -0.185 176.127 176.300 0.019 0.000 0.983 272 R CA 0.147 56.254 56.100 0.011 0.000 1.062 272 R CB 0.043 30.332 30.300 -0.019 0.000 0.956 272 R HN 0.117 nan 8.270 nan 0.000 0.479 273 S N 0.092 115.817 115.700 0.041 0.000 2.413 273 S HA 0.187 4.659 4.470 0.002 0.000 0.170 273 S C -2.273 172.354 174.600 0.045 0.000 1.294 273 S CA -0.871 57.367 58.200 0.062 0.000 1.201 273 S CB 1.850 65.147 63.200 0.162 0.000 1.328 273 S HN -0.058 nan 8.310 nan 0.000 0.418 274 P HA -0.078 nan 4.420 nan 0.000 0.217 274 P C 1.300 178.596 177.300 -0.007 0.000 1.150 274 P CA 0.945 64.051 63.100 0.010 0.000 0.832 274 P CB 0.350 32.058 31.700 0.014 0.000 0.787 275 E N -0.127 120.068 120.200 -0.009 0.000 2.021 275 E HA -0.247 4.104 4.350 0.002 0.000 0.200 275 E C 2.157 178.730 176.600 -0.046 0.000 1.015 275 E CA 1.598 57.981 56.400 -0.029 0.000 0.824 275 E CB -0.745 28.933 29.700 -0.037 0.000 0.762 275 E HN 0.094 nan 8.360 nan 0.000 0.454 276 A N 0.960 123.756 122.820 -0.040 0.000 1.903 276 A HA -0.233 4.088 4.320 0.002 0.000 0.219 276 A C 2.201 179.742 177.584 -0.073 0.000 1.191 276 A CA 1.779 53.774 52.037 -0.070 0.000 0.638 276 A CB -0.751 18.257 19.000 0.013 0.000 0.823 276 A HN 0.310 nan 8.150 nan 0.000 0.451 277 L N -0.966 120.217 121.223 -0.066 0.000 2.291 277 L HA -0.005 4.336 4.340 0.002 0.000 0.214 277 L C 1.968 178.774 176.870 -0.108 0.000 1.120 277 L CA 2.233 56.986 54.840 -0.144 0.000 0.799 277 L CB -0.250 41.700 42.059 -0.181 0.000 0.925 277 L HN 0.388 nan 8.230 nan 0.000 0.446 278 E N -0.958 119.202 120.200 -0.066 0.000 2.285 278 E HA -0.086 4.265 4.350 0.002 0.000 0.194 278 E C 1.835 178.404 176.600 -0.053 0.000 0.997 278 E CA 0.753 57.123 56.400 -0.049 0.000 0.845 278 E CB -0.041 29.639 29.700 -0.033 0.000 0.782 278 E HN 0.403 nan 8.360 nan 0.000 0.491 279 L N -0.468 120.716 121.223 -0.066 0.000 2.095 279 L HA -0.055 4.286 4.340 0.002 0.000 0.204 279 L C 2.263 179.094 176.870 -0.064 0.000 1.080 279 L CA 1.091 55.892 54.840 -0.065 0.000 0.759 279 L CB -0.817 41.194 42.059 -0.080 0.000 0.914 279 L HN 0.180 nan 8.230 nan 0.000 0.439 280 V N -4.106 115.760 119.914 -0.081 0.000 3.305 280 V HA -0.088 4.034 4.120 0.002 0.000 0.269 280 V C 2.069 178.127 176.094 -0.059 0.000 1.157 280 V CA 1.017 63.273 62.300 -0.073 0.000 1.157 280 V CB -0.896 30.867 31.823 -0.100 0.000 0.772 280 V HN 0.375 nan 8.190 nan 0.000 0.498 281 K N 0.765 121.130 120.400 -0.058 0.000 2.242 281 K HA 0.335 4.656 4.320 0.002 0.000 0.200 281 K C 2.361 178.948 176.600 -0.022 0.000 1.050 281 K CA 1.046 57.313 56.287 -0.033 0.000 0.981 281 K CB -0.093 32.389 32.500 -0.030 0.000 0.795 281 K HN 0.521 nan 8.250 nan 0.000 0.477 282 A N 2.147 124.951 122.820 -0.028 0.000 1.872 282 A HA -0.117 4.205 4.320 0.002 0.000 0.214 282 A C 0.570 178.142 177.584 -0.020 0.000 1.187 282 A CA 1.014 53.037 52.037 -0.022 0.000 0.614 282 A CB -0.089 18.895 19.000 -0.026 0.000 0.826 282 A HN 0.383 nan 8.150 nan 0.000 0.442 283 E N -0.811 119.375 120.200 -0.024 0.000 2.593 283 E HA 0.369 4.720 4.350 0.002 0.000 0.232 283 E C -2.537 174.053 176.600 -0.017 0.000 1.026 283 E CA -2.055 54.334 56.400 -0.019 0.000 0.772 283 E CB 1.251 30.939 29.700 -0.021 0.000 1.310 283 E HN 0.063 nan 8.360 nan 0.000 0.413 284 P HA -0.225 nan 4.420 nan 0.000 0.218 284 P C 1.512 178.813 177.300 0.002 0.000 1.147 284 P CA 1.721 64.821 63.100 -0.000 0.000 0.827 284 P CB 0.126 31.831 31.700 0.009 0.000 0.778 285 G N -1.027 107.772 108.800 -0.002 0.000 2.527 285 G HA2 -0.199 3.762 3.960 0.002 0.000 0.219 285 G HA3 -0.199 3.762 3.960 0.002 0.000 0.219 285 G C 1.313 176.212 174.900 -0.002 0.000 1.117 285 G CA 0.242 45.342 45.100 0.001 0.000 0.759 285 G HN 0.282 nan 8.290 nan 0.000 0.556 286 L N -0.813 120.403 121.223 -0.011 0.000 2.240 286 L HA 0.069 4.411 4.340 0.002 0.000 0.211 286 L C 2.713 179.579 176.870 -0.007 0.000 1.106 286 L CA 0.468 55.296 54.840 -0.020 0.000 0.793 286 L CB -0.273 41.760 42.059 -0.043 0.000 0.927 286 L HN 0.246 nan 8.230 nan 0.000 0.446 287 M N 0.706 120.310 119.600 0.007 0.000 2.089 287 M HA -0.276 4.205 4.480 0.002 0.000 0.257 287 M C 2.306 178.636 176.300 0.050 0.000 1.071 287 M CA 1.929 57.248 55.300 0.032 0.000 1.096 287 M CB -0.352 32.275 32.600 0.045 0.000 1.330 287 M HN 0.026 nan 8.290 nan 0.000 0.403 288 R N 0.007 120.532 120.500 0.042 0.000 2.105 288 R HA -0.161 4.181 4.340 0.002 0.000 0.239 288 R C 1.816 178.149 176.300 0.055 0.000 1.135 288 R CA 2.399 58.529 56.100 0.050 0.000 0.967 288 R CB -1.274 29.048 30.300 0.037 0.000 0.861 288 R HN 0.638 nan 8.270 nan 0.000 0.442 289 N N -0.396 118.324 118.700 0.033 0.000 2.250 289 N HA 0.029 4.770 4.740 0.002 0.000 0.181 289 N C 1.425 176.950 175.510 0.025 0.000 1.017 289 N CA 1.324 54.390 53.050 0.027 0.000 0.866 289 N CB -0.168 38.319 38.487 -0.001 0.000 0.985 289 N HN 0.338 nan 8.380 nan 0.000 0.429 290 A N 0.799 123.628 122.820 0.014 0.000 1.865 290 A HA -0.120 4.201 4.320 0.002 0.000 0.217 290 A C 2.146 179.813 177.584 0.139 0.000 1.191 290 A CA 1.252 53.302 52.037 0.022 0.000 0.623 290 A CB -1.019 17.998 19.000 0.028 0.000 0.826 290 A HN 0.363 nan 8.150 nan 0.000 0.444 291 L N -0.525 120.785 121.223 0.145 0.000 2.191 291 L HA -0.179 4.162 4.340 0.002 0.000 0.212 291 L C 1.789 178.773 176.870 0.190 0.000 1.103 291 L CA 1.213 56.163 54.840 0.183 0.000 0.769 291 L CB -0.587 41.568 42.059 0.160 0.000 0.908 291 L HN 0.349 nan 8.230 nan 0.000 0.438 292 D N -0.507 119.991 120.400 0.163 0.000 2.194 292 D HA -0.137 4.504 4.640 0.002 0.000 0.204 292 D C 2.141 178.534 176.300 0.155 0.000 0.964 292 D CA 0.719 54.822 54.000 0.172 0.000 0.846 292 D CB 0.103 40.993 40.800 0.151 0.000 0.962 292 D HN 0.194 nan 8.370 nan 0.000 0.490 293 E N 0.750 121.038 120.200 0.148 0.000 2.208 293 E HA -0.058 4.293 4.350 0.002 0.000 0.193 293 E C 2.201 179.034 176.600 0.388 0.000 0.988 293 E CA 0.065 56.563 56.400 0.163 0.000 0.828 293 E CB 0.175 29.862 29.700 -0.022 0.000 0.763 293 E HN 0.064 nan 8.360 nan 0.000 0.478 294 V N 1.117 121.293 119.914 0.437 0.000 2.295 294 V HA -0.246 3.876 4.120 0.002 0.000 0.246 294 V C 2.513 178.774 176.094 0.278 0.000 1.049 294 V CA 1.352 63.914 62.300 0.438 0.000 1.024 294 V CB -0.411 31.608 31.823 0.326 0.000 0.648 294 V HN 0.264 nan 8.190 nan 0.000 0.447 295 L N -0.680 120.638 121.223 0.159 0.000 2.201 295 L HA -0.100 4.241 4.340 0.002 0.000 0.212 295 L C 2.747 179.641 176.870 0.040 0.000 1.105 295 L CA 1.053 55.914 54.840 0.035 0.000 0.775 295 L CB -0.574 41.433 42.059 -0.088 0.000 0.913 295 L HN 0.257 nan 8.230 nan 0.000 0.440 296 R N 0.258 120.807 120.500 0.081 0.000 2.057 296 R HA -0.168 4.173 4.340 0.002 0.000 0.229 296 R C 2.302 178.607 176.300 0.008 0.000 1.136 296 R CA 1.613 57.706 56.100 -0.012 0.000 0.952 296 R CB -0.639 29.631 30.300 -0.051 0.000 0.848 296 R HN 0.214 nan 8.270 nan 0.000 0.430 297 F N 1.077 121.022 119.950 -0.008 0.000 2.146 297 F HA -0.099 4.429 4.527 0.002 0.000 0.298 297 F C 0.085 175.840 175.800 -0.075 0.000 1.096 297 F CA 1.392 59.369 58.000 -0.038 0.000 1.275 297 F CB 0.024 39.130 39.000 0.176 0.000 1.008 297 F HN -0.017 nan 8.300 nan 0.000 0.480 298 D N 0.434 120.842 120.400 0.014 0.000 2.429 298 D HA 0.116 4.757 4.640 0.002 0.000 0.255 298 D C -1.008 175.433 176.300 0.235 0.000 1.257 298 D CA -0.284 53.769 54.000 0.088 0.000 0.890 298 D CB -0.353 40.513 40.800 0.110 0.000 1.267 298 D HN 0.099 nan 8.370 nan 0.000 0.521 299 N N 1.827 120.597 118.700 0.117 0.000 2.441 299 N HA 0.010 4.751 4.740 0.002 0.000 0.251 299 N C 1.806 177.206 175.510 -0.184 0.000 1.242 299 N CA -0.022 53.008 53.050 -0.033 0.000 0.898 299 N CB 0.911 39.389 38.487 -0.015 0.000 1.100 299 N HN 0.480 nan 8.380 nan 0.000 0.443 300 I N 0.687 121.024 120.570 -0.389 0.000 2.830 300 I HA -0.021 4.151 4.170 0.002 0.000 0.263 300 I C 0.482 176.463 176.117 -0.228 0.000 1.230 300 I CA 0.458 61.386 61.300 -0.620 0.000 1.480 300 I CB -0.046 37.587 38.000 -0.612 0.000 1.095 300 I HN 0.283 nan 8.210 nan 0.000 0.455 301 L N 0.914 122.100 121.223 -0.061 0.000 2.472 301 L HA 0.242 4.583 4.340 0.002 0.000 0.260 301 L C 1.720 178.593 176.870 0.006 0.000 1.209 301 L CA 0.006 54.885 54.840 0.065 0.000 0.817 301 L CB 0.361 42.468 42.059 0.079 0.000 1.106 301 L HN 0.101 nan 8.230 nan 0.000 0.479 302 R N 0.373 120.881 120.500 0.014 0.000 2.087 302 R HA 0.188 4.529 4.340 0.002 0.000 0.213 302 R C 1.537 177.824 176.300 -0.020 0.000 1.137 302 R CA 0.817 56.892 56.100 -0.041 0.000 1.022 302 R CB 0.228 30.415 30.300 -0.189 0.000 0.920 302 R HN 0.694 nan 8.270 nan 0.000 0.451 303 I N -2.176 118.406 120.570 0.020 0.000 3.739 303 I HA 0.427 4.598 4.170 0.002 0.000 0.272 303 I C 1.086 177.321 176.117 0.196 0.000 1.167 303 I CA 0.320 61.675 61.300 0.092 0.000 1.386 303 I CB 1.088 39.089 38.000 0.002 0.000 1.490 303 I HN 0.383 nan 8.210 nan 0.000 0.452 304 G N 0.514 109.451 108.800 0.229 0.000 2.480 304 G HA2 0.106 4.068 3.960 0.002 0.000 0.109 304 G HA3 0.106 4.068 3.960 0.002 0.000 0.109 304 G C -0.946 174.024 174.900 0.116 0.000 1.172 304 G CA 0.159 45.356 45.100 0.162 0.000 1.091 304 G HN 0.105 nan 8.290 nan 0.000 0.464 305 T N -0.375 114.184 114.554 0.008 0.000 2.907 305 T HA 0.675 5.027 4.350 0.002 0.000 0.292 305 T C -0.685 173.819 174.700 -0.326 0.000 1.043 305 T CA 0.263 62.306 62.100 -0.095 0.000 1.003 305 T CB 1.292 70.156 68.868 -0.008 0.000 1.084 305 T HN 1.783 nan 8.240 nan 0.000 0.483 306 V N 2.326 121.988 119.914 -0.421 0.000 2.495 306 V HA 0.928 5.049 4.120 0.002 0.000 0.298 306 V C -0.704 174.993 176.094 -0.661 0.000 1.031 306 V CA -0.953 60.916 62.300 -0.719 0.000 0.871 306 V CB 1.475 32.725 31.823 -0.954 0.000 0.988 306 V HN 0.793 nan 8.190 nan 0.000 0.432 307 R N 3.482 123.540 120.500 -0.736 0.000 2.561 307 R HA 0.756 5.097 4.340 0.002 0.000 0.297 307 R C -1.472 174.488 176.300 -0.567 0.000 0.969 307 R CA -0.437 55.346 56.100 -0.529 0.000 0.879 307 R CB 1.960 32.037 30.300 -0.371 0.000 1.178 307 R HN 0.775 nan 8.270 nan 0.000 0.445 308 F N 1.558 121.435 119.950 -0.121 0.000 2.443 308 F HA 0.650 5.178 4.527 0.002 0.000 0.335 308 F C 0.819 176.616 175.800 -0.004 0.000 1.104 308 F CA -0.965 56.984 58.000 -0.086 0.000 1.013 308 F CB 1.704 40.565 39.000 -0.231 0.000 1.136 308 F HN 0.513 nan 8.300 nan 0.000 0.470 309 A N 3.698 126.609 122.820 0.151 0.000 2.351 309 A HA 0.463 4.785 4.320 0.002 0.000 0.257 309 A C 1.038 178.599 177.584 -0.037 0.000 1.087 309 A CA -0.432 51.544 52.037 -0.101 0.000 0.798 309 A CB 0.582 19.493 19.000 -0.149 0.000 1.033 309 A HN 0.991 nan 8.150 nan 0.000 0.488 310 R N -0.333 120.087 120.500 -0.135 0.000 2.123 310 R HA 0.096 4.437 4.340 0.002 0.000 0.209 310 R C 0.325 176.591 176.300 -0.055 0.000 1.078 310 R CA 0.714 56.775 56.100 -0.065 0.000 1.028 310 R CB 0.113 30.367 30.300 -0.075 0.000 0.939 310 R HN 0.861 nan 8.270 nan 0.000 0.463 311 Q N 1.565 121.308 119.800 -0.096 0.000 2.345 311 Q HA 0.147 4.489 4.340 0.002 0.000 0.275 311 Q C -1.609 174.348 176.000 -0.072 0.000 1.063 311 Q CA -0.671 55.096 55.803 -0.062 0.000 0.819 311 Q CB 1.883 30.589 28.738 -0.054 0.000 1.356 311 Q HN -0.038 nan 8.270 nan 0.000 0.418 312 D N 3.032 123.416 120.400 -0.028 0.000 2.749 312 D HA 0.164 4.805 4.640 0.002 0.000 0.222 312 D C 0.397 176.677 176.300 -0.033 0.000 1.131 312 D CA 1.286 55.279 54.000 -0.013 0.000 0.845 312 D CB 0.271 41.076 40.800 0.009 0.000 1.196 312 D HN 0.548 nan 8.370 nan 0.000 0.503 313 L N -1.933 119.277 121.223 -0.023 0.000 3.119 313 L HA 0.469 4.810 4.340 0.002 0.000 0.283 313 L C -0.897 175.971 176.870 -0.004 0.000 1.028 313 L CA -0.906 53.924 54.840 -0.017 0.000 0.975 313 L CB 1.569 43.606 42.059 -0.036 0.000 1.543 313 L HN 0.122 nan 8.230 nan 0.000 0.390 314 E N 0.199 120.403 120.200 0.008 0.000 3.666 314 E HA 0.256 4.608 4.350 0.002 0.000 0.230 314 E C -1.727 174.873 176.600 0.000 0.000 1.235 314 E CA -0.515 55.871 56.400 -0.024 0.000 1.096 314 E CB 0.793 30.471 29.700 -0.036 0.000 1.287 314 E HN 0.505 nan 8.360 nan 0.000 0.406 315 Y N 0.874 121.115 120.300 -0.098 0.000 2.770 315 Y HA -0.130 4.422 4.550 0.002 0.000 0.342 315 Y C 0.426 176.255 175.900 -0.119 0.000 1.221 315 Y CA 0.221 58.283 58.100 -0.063 0.000 1.560 315 Y CB -0.133 38.336 38.460 0.015 0.000 1.213 315 Y HN 0.544 nan 8.280 nan 0.000 0.525 316 C N 4.184 123.310 119.300 -0.289 0.000 3.727 316 C HA -0.113 4.348 4.460 0.002 0.000 0.293 316 C C 1.236 176.137 174.990 -0.149 0.000 1.339 316 C CA 0.730 59.611 59.018 -0.229 0.000 2.150 316 C CB -2.431 25.161 27.740 -0.247 0.000 1.383 316 C HN 1.662 nan 8.230 nan 0.000 0.614 317 G N -0.741 107.981 108.800 -0.129 0.000 2.353 317 G HA2 0.338 4.299 3.960 0.002 0.000 0.294 317 G HA3 0.338 4.299 3.960 0.002 0.000 0.294 317 G C -0.093 174.693 174.900 -0.190 0.000 1.077 317 G CA 0.334 45.368 45.100 -0.110 0.000 1.098 317 G HN 2.768 nan 8.290 nan 0.000 0.511 318 A N -0.170 122.497 122.820 -0.256 0.000 2.562 318 A HA 0.771 5.093 4.320 0.002 0.000 0.297 318 A C 0.203 177.598 177.584 -0.316 0.000 1.100 318 A CA 0.515 52.257 52.037 -0.492 0.000 0.914 318 A CB 0.062 18.358 19.000 -1.172 0.000 1.490 318 A HN 2.047 nan 8.150 nan 0.000 0.391 319 S N 2.043 117.690 115.700 -0.088 0.000 2.533 319 S HA 0.547 5.019 4.470 0.002 0.000 0.282 319 S C 0.203 174.905 174.600 0.170 0.000 1.304 319 S CA -0.103 58.114 58.200 0.029 0.000 1.063 319 S CB 0.776 64.014 63.200 0.063 0.000 0.881 319 S HN 1.529 nan 8.310 nan 0.000 0.493 320 I N 0.881 121.553 120.570 0.170 0.000 2.569 320 I HA 0.544 4.715 4.170 0.002 0.000 0.296 320 I C -0.837 175.425 176.117 0.241 0.000 1.028 320 I CA -1.240 60.275 61.300 0.359 0.000 1.082 320 I CB 1.622 39.817 38.000 0.324 0.000 1.264 320 I HN 0.482 nan 8.210 nan 0.000 0.429 321 K N 5.921 126.488 120.400 0.279 0.000 2.436 321 K HA -0.002 4.320 4.320 0.002 0.000 0.282 321 K C -0.142 176.549 176.600 0.152 0.000 1.044 321 K CA 0.181 56.576 56.287 0.179 0.000 1.028 321 K CB 0.273 32.877 32.500 0.172 0.000 0.919 321 K HN 0.396 nan 8.250 nan 0.000 0.474 322 K N 2.513 122.969 120.400 0.093 0.000 2.160 322 K HA -0.056 4.266 4.320 0.002 0.000 0.263 322 K C 0.385 177.046 176.600 0.101 0.000 1.120 322 K CA 0.890 57.217 56.287 0.067 0.000 1.115 322 K CB -0.711 31.809 32.500 0.032 0.000 0.971 322 K HN 0.837 nan 8.250 nan 0.000 0.400 323 G N 2.896 111.793 108.800 0.162 0.000 2.318 323 G HA2 -0.206 3.756 3.960 0.002 0.000 0.172 323 G HA3 -0.206 3.756 3.960 0.002 0.000 0.172 323 G C -0.212 174.975 174.900 0.479 0.000 1.002 323 G CA -0.338 44.924 45.100 0.269 0.000 0.697 323 G HN 0.618 nan 8.290 nan 0.000 0.483 324 E N 0.922 121.345 120.200 0.371 0.000 2.338 324 E HA 0.525 4.876 4.350 0.002 0.000 0.272 324 E C 0.859 177.716 176.600 0.428 0.000 1.029 324 E CA -0.463 56.192 56.400 0.426 0.000 0.872 324 E CB 0.423 30.342 29.700 0.365 0.000 1.015 324 E HN 0.363 nan 8.360 nan 0.000 0.417 325 M N 4.090 123.952 119.600 0.438 0.000 2.238 325 M HA 0.209 4.690 4.480 0.002 0.000 0.347 325 M C -1.368 174.942 176.300 0.017 0.000 1.173 325 M CA -0.280 55.049 55.300 0.049 0.000 1.147 325 M CB 0.642 33.269 32.600 0.044 0.000 1.547 325 M HN 0.266 nan 8.290 nan 0.000 0.455 326 V N 5.301 125.107 119.914 -0.181 0.000 2.638 326 V HA 0.429 4.551 4.120 0.002 0.000 0.306 326 V C -1.032 174.922 176.094 -0.234 0.000 1.052 326 V CA -0.713 61.567 62.300 -0.033 0.000 0.885 326 V CB 1.741 33.592 31.823 0.047 0.000 0.999 326 V HN 0.698 nan 8.190 nan 0.000 0.424 327 F N 4.270 124.150 119.950 -0.116 0.000 2.394 327 F HA 0.554 5.082 4.527 0.002 0.000 0.340 327 F C 0.298 175.990 175.800 -0.180 0.000 1.105 327 F CA -0.516 57.413 58.000 -0.118 0.000 1.124 327 F CB 1.405 40.415 39.000 0.017 0.000 1.145 327 F HN 0.237 nan 8.300 nan 0.000 0.505 328 L N 5.898 127.076 121.223 -0.074 0.000 2.264 328 L HA 0.294 4.635 4.340 0.002 0.000 0.287 328 L C -0.492 176.361 176.870 -0.028 0.000 1.039 328 L CA -0.872 53.873 54.840 -0.157 0.000 0.829 328 L CB 0.929 42.758 42.059 -0.384 0.000 1.211 328 L HN 0.440 nan 8.230 nan 0.000 0.427 329 L N 4.595 125.811 121.223 -0.011 0.000 2.536 329 L HA 0.134 4.476 4.340 0.002 0.000 0.282 329 L C 0.998 177.900 176.870 0.053 0.000 1.174 329 L CA 0.717 55.587 54.840 0.050 0.000 0.989 329 L CB 0.130 42.203 42.059 0.024 0.000 1.311 329 L HN 0.539 nan 8.230 nan 0.000 0.455 330 I N 5.396 126.007 120.570 0.068 0.000 2.353 330 I HA -0.072 4.099 4.170 0.002 0.000 0.248 330 I C -0.594 175.571 176.117 0.079 0.000 1.119 330 I CA 0.549 61.892 61.300 0.072 0.000 1.417 330 I CB -0.937 37.112 38.000 0.080 0.000 1.078 330 I HN 0.548 nan 8.210 nan 0.000 0.421 331 P HA -0.178 nan 4.420 nan 0.000 0.215 331 P C 1.895 179.282 177.300 0.145 0.000 1.153 331 P CA 1.539 64.697 63.100 0.097 0.000 0.853 331 P CB 0.052 31.762 31.700 0.016 0.000 0.788 332 S N -0.734 115.045 115.700 0.132 0.000 2.377 332 S HA -0.033 4.438 4.470 0.002 0.000 0.223 332 S C 2.029 176.716 174.600 0.144 0.000 1.030 332 S CA 0.981 59.267 58.200 0.144 0.000 0.970 332 S CB -1.125 62.159 63.200 0.140 0.000 0.830 332 S HN 0.042 nan 8.310 nan 0.000 0.473 333 A N 1.319 124.227 122.820 0.146 0.000 2.024 333 A HA 0.060 4.381 4.320 0.002 0.000 0.220 333 A C 2.056 179.840 177.584 0.333 0.000 1.164 333 A CA 1.394 53.565 52.037 0.224 0.000 0.643 333 A CB -0.705 18.376 19.000 0.135 0.000 0.806 333 A HN 0.613 nan 8.150 nan 0.000 0.451 334 L N -1.445 119.875 121.223 0.162 0.000 2.558 334 L HA 0.088 4.429 4.340 0.002 0.000 0.225 334 L C 1.520 178.282 176.870 -0.181 0.000 1.128 334 L CA 0.063 54.888 54.840 -0.026 0.000 0.868 334 L CB -0.033 41.981 42.059 -0.074 0.000 1.006 334 L HN 0.122 nan 8.230 nan 0.000 0.454 335 R N 0.024 120.519 120.500 -0.009 0.000 2.586 335 R HA 0.151 4.492 4.340 0.002 0.000 0.306 335 R C -0.335 176.029 176.300 0.106 0.000 1.079 335 R CA -0.007 56.084 56.100 -0.015 0.000 1.083 335 R CB -0.364 29.909 30.300 -0.044 0.000 1.306 335 R HN 0.092 nan 8.270 nan 0.000 0.567 336 D N -0.007 120.525 120.400 0.219 0.000 2.339 336 D HA 0.090 4.731 4.640 0.002 0.000 0.241 336 D C 1.095 177.523 176.300 0.213 0.000 1.183 336 D CA 0.005 54.142 54.000 0.229 0.000 0.859 336 D CB 1.428 42.397 40.800 0.283 0.000 1.067 336 D HN 0.270 nan 8.370 nan 0.000 0.484 337 G N 2.553 111.436 108.800 0.139 0.000 2.462 337 G HA2 -0.272 3.690 3.960 0.002 0.000 0.220 337 G HA3 -0.272 3.690 3.960 0.002 0.000 0.220 337 G C 1.448 176.387 174.900 0.066 0.000 1.121 337 G CA 1.420 46.583 45.100 0.105 0.000 0.758 337 G HN 0.590 nan 8.290 nan 0.000 0.559 338 T N -2.218 112.370 114.554 0.057 0.000 3.067 338 T HA 0.127 4.479 4.350 0.002 0.000 0.261 338 T C 2.038 176.697 174.700 -0.068 0.000 1.110 338 T CA 1.020 63.133 62.100 0.021 0.000 1.113 338 T CB 0.299 69.209 68.868 0.069 0.000 0.917 338 T HN 0.026 nan 8.240 nan 0.000 0.499 339 V N -0.639 119.164 119.914 -0.185 0.000 2.922 339 V HA 0.376 4.498 4.120 0.002 0.000 0.242 339 V C 0.079 175.706 176.094 -0.778 0.000 1.094 339 V CA 0.249 62.185 62.300 -0.607 0.000 1.106 339 V CB -0.144 30.976 31.823 -1.171 0.000 0.799 339 V HN 0.438 nan 8.190 nan 0.000 0.474 340 F N 0.559 120.438 119.950 -0.119 0.000 2.403 340 F HA 0.506 5.035 4.527 0.003 0.000 0.355 340 F C 0.717 176.495 175.800 -0.036 0.000 1.119 340 F CA -0.539 57.419 58.000 -0.070 0.000 1.007 340 F CB 1.154 40.125 39.000 -0.049 0.000 1.194 340 F HN -0.197 nan 8.300 nan 0.000 0.443 341 S N 2.715 118.467 115.700 0.087 0.000 2.560 341 S HA 0.148 4.620 4.470 0.002 0.000 0.284 341 S C 0.638 175.283 174.600 0.075 0.000 1.327 341 S CA -0.406 57.828 58.200 0.058 0.000 1.055 341 S CB 0.192 63.404 63.200 0.020 0.000 0.868 341 S HN 0.696 nan 8.310 nan 0.000 0.506 342 R N 1.004 121.537 120.500 0.055 0.000 3.188 342 R HA -0.136 4.206 4.340 0.002 0.000 0.247 342 R C -1.968 174.375 176.300 0.071 0.000 0.918 342 R CA 0.433 56.562 56.100 0.048 0.000 0.629 342 R CB -1.025 29.288 30.300 0.022 0.000 1.087 342 R HN 0.565 nan 8.270 nan 0.000 0.462 343 P HA -0.100 nan 4.420 nan 0.000 0.226 343 P C -0.046 177.308 177.300 0.091 0.000 1.153 343 P CA 0.956 64.117 63.100 0.103 0.000 0.777 343 P CB 0.287 32.054 31.700 0.112 0.000 0.794 344 D N 0.042 120.499 120.400 0.094 0.000 2.460 344 D HA 0.129 4.771 4.640 0.002 0.000 0.229 344 D C 0.098 176.554 176.300 0.260 0.000 1.170 344 D CA 0.035 54.123 54.000 0.147 0.000 0.827 344 D CB 0.621 41.455 40.800 0.057 0.000 0.973 344 D HN 0.081 nan 8.370 nan 0.000 0.496 345 V N 1.438 121.434 119.914 0.137 0.000 2.448 345 V HA 0.243 4.365 4.120 0.002 0.000 0.295 345 V C -0.289 175.581 176.094 -0.374 0.000 1.025 345 V CA -1.099 61.150 62.300 -0.084 0.000 0.859 345 V CB 1.803 33.588 31.823 -0.063 0.000 0.988 345 V HN -0.049 nan 8.190 nan 0.000 0.431 346 F N 4.922 124.258 119.950 -1.024 0.000 2.468 346 F HA 0.455 4.983 4.527 0.003 0.000 0.356 346 F C 0.060 175.606 175.800 -0.423 0.000 1.167 346 F CA -0.723 56.675 58.000 -1.004 0.000 1.135 346 F CB 0.163 38.491 39.000 -1.119 0.000 1.197 346 F HN 0.614 nan 8.300 nan 0.000 0.569 347 D N 5.290 125.327 120.400 -0.604 0.000 2.471 347 D HA 0.190 4.832 4.640 0.002 0.000 0.245 347 D C 0.688 176.683 176.300 -0.507 0.000 1.116 347 D CA -0.527 53.198 54.000 -0.458 0.000 0.853 347 D CB 1.447 42.111 40.800 -0.227 0.000 1.123 347 D HN 0.300 nan 8.370 nan 0.000 0.540 348 V N 2.718 122.313 119.914 -0.533 0.000 2.970 348 V HA 0.093 4.215 4.120 0.002 0.000 0.260 348 V C 1.662 177.626 176.094 -0.217 0.000 1.100 348 V CA 0.792 62.843 62.300 -0.416 0.000 1.122 348 V CB -0.581 31.035 31.823 -0.346 0.000 0.721 348 V HN 0.422 nan 8.190 nan 0.000 0.483 349 R N 0.368 120.763 120.500 -0.175 0.000 2.388 349 R HA 0.274 4.616 4.340 0.002 0.000 0.247 349 R C 1.108 177.363 176.300 -0.076 0.000 0.931 349 R CA -0.332 55.706 56.100 -0.104 0.000 1.082 349 R CB 0.139 30.386 30.300 -0.089 0.000 1.135 349 R HN 0.519 nan 8.270 nan 0.000 0.525 350 R N 1.415 121.864 120.500 -0.085 0.000 2.679 350 R HA -0.021 4.320 4.340 0.002 0.000 0.269 350 R C -0.409 175.894 176.300 0.005 0.000 1.076 350 R CA -0.127 55.953 56.100 -0.032 0.000 1.160 350 R CB 0.553 30.839 30.300 -0.025 0.000 1.054 350 R HN -0.113 nan 8.270 nan 0.000 0.507 351 D N 1.468 121.887 120.400 0.032 0.000 2.317 351 D HA 0.019 4.660 4.640 0.002 0.000 0.252 351 D C -0.017 176.349 176.300 0.111 0.000 1.174 351 D CA 0.166 54.195 54.000 0.048 0.000 0.866 351 D CB 1.227 42.042 40.800 0.024 0.000 1.127 351 D HN 0.657 nan 8.370 nan 0.000 0.467 352 T N -0.575 114.047 114.554 0.113 0.000 3.132 352 T HA 0.079 4.431 4.350 0.002 0.000 0.274 352 T C 1.558 176.363 174.700 0.175 0.000 1.011 352 T CA -0.389 61.817 62.100 0.177 0.000 0.899 352 T CB 0.079 69.027 68.868 0.135 0.000 1.089 352 T HN 0.152 nan 8.240 nan 0.000 0.543 353 S N 2.137 117.911 115.700 0.122 0.000 2.407 353 S HA -0.129 4.343 4.470 0.002 0.000 0.235 353 S C 2.252 176.934 174.600 0.138 0.000 1.036 353 S CA 1.353 59.615 58.200 0.103 0.000 1.013 353 S CB -0.455 62.780 63.200 0.058 0.000 0.820 353 S HN 0.826 nan 8.310 nan 0.000 0.476 354 A N 0.702 123.632 122.820 0.182 0.000 2.218 354 A HA 0.319 4.640 4.320 0.002 0.000 0.209 354 A C 1.165 179.004 177.584 0.425 0.000 1.168 354 A CA -0.027 52.146 52.037 0.227 0.000 0.804 354 A CB -0.193 18.789 19.000 -0.030 0.000 0.834 354 A HN 0.344 nan 8.150 nan 0.000 0.482 355 S N -0.468 115.457 115.700 0.376 0.000 2.558 355 S HA 0.205 4.677 4.470 0.002 0.000 0.287 355 S C 0.729 175.464 174.600 0.226 0.000 1.321 355 S CA 0.033 58.408 58.200 0.292 0.000 1.048 355 S CB 0.128 63.434 63.200 0.178 0.000 0.844 355 S HN 0.391 nan 8.310 nan 0.000 0.512 356 L N 3.979 125.308 121.223 0.177 0.000 2.858 356 L HA 0.251 4.593 4.340 0.002 0.000 0.251 356 L C 2.276 179.159 176.870 0.021 0.000 1.149 356 L CA 0.300 55.185 54.840 0.076 0.000 0.955 356 L CB -0.719 41.406 42.059 0.109 0.000 1.289 356 L HN 0.836 nan 8.230 nan 0.000 0.542 357 A N 0.658 123.466 122.820 -0.020 0.000 1.944 357 A HA -0.275 4.046 4.320 0.002 0.000 0.222 357 A C 1.509 178.911 177.584 -0.304 0.000 1.237 357 A CA 2.077 53.985 52.037 -0.214 0.000 0.668 357 A CB -0.817 17.945 19.000 -0.397 0.000 0.830 357 A HN 0.540 nan 8.150 nan 0.000 0.471 358 Y N -0.479 119.822 120.300 0.003 0.000 2.625 358 Y HA 0.439 4.990 4.550 0.002 0.000 0.285 358 Y C 1.497 177.345 175.900 -0.087 0.000 1.168 358 Y CA 0.036 58.127 58.100 -0.016 0.000 1.250 358 Y CB -0.338 38.115 38.460 -0.010 0.000 1.130 358 Y HN 0.671 nan 8.280 nan 0.000 0.526 359 G N 0.908 109.655 108.800 -0.089 0.000 2.782 359 G HA2 -0.152 3.809 3.960 0.002 0.000 0.228 359 G HA3 -0.152 3.809 3.960 0.002 0.000 0.228 359 G C -0.756 173.797 174.900 -0.580 0.000 1.372 359 G CA -0.923 43.890 45.100 -0.479 0.000 0.862 359 G HN 0.158 nan 8.290 nan 0.000 0.547 360 R N -0.476 119.449 120.500 -0.959 0.000 2.764 360 R HA 0.764 5.105 4.340 0.002 0.000 0.270 360 R C 0.681 176.818 176.300 -0.271 0.000 1.014 360 R CA 0.550 56.337 56.100 -0.522 0.000 0.904 360 R CB 1.015 31.011 30.300 -0.507 0.000 1.236 360 R HN 2.780 nan 8.270 nan 0.000 0.466 361 G N 1.502 110.243 108.800 -0.098 0.000 2.693 361 G HA2 -0.217 3.745 3.960 0.002 0.000 0.226 361 G HA3 -0.217 3.745 3.960 0.002 0.000 0.226 361 G C -1.702 173.192 174.900 -0.010 0.000 1.354 361 G CA -0.217 44.875 45.100 -0.013 0.000 0.873 361 G HN 0.417 nan 8.290 nan 0.000 0.562 362 P HA -0.088 nan 4.420 nan 0.000 0.217 362 P C 0.926 178.173 177.300 -0.088 0.000 1.148 362 P CA 1.854 64.902 63.100 -0.088 0.000 0.828 362 P CB -0.202 31.376 31.700 -0.203 0.000 0.783 363 H N -1.177 117.921 119.070 0.047 0.000 2.519 363 H HA 0.185 4.743 4.556 0.002 0.000 0.289 363 H C 0.747 176.121 175.328 0.075 0.000 1.040 363 H CA -0.603 55.507 56.048 0.104 0.000 1.165 363 H CB -0.016 29.736 29.762 -0.018 0.000 1.462 363 H HN -0.006 nan 8.280 nan 0.000 0.555 364 V N 1.615 121.583 119.914 0.089 0.000 3.061 364 V HA -0.135 3.987 4.120 0.002 0.000 0.306 364 V C 0.786 176.917 176.094 0.062 0.000 1.118 364 V CA -0.270 62.048 62.300 0.029 0.000 1.231 364 V CB 0.752 32.560 31.823 -0.026 0.000 0.956 364 V HN 0.577 nan 8.190 nan 0.000 0.499 365 C N 9.442 128.790 119.300 0.079 0.000 2.638 365 C HA 0.283 4.745 4.460 0.002 0.000 0.410 365 C C -0.176 174.780 174.990 -0.056 0.000 1.404 365 C CA -0.555 58.502 59.018 0.064 0.000 1.651 365 C CB -0.044 27.803 27.740 0.179 0.000 2.495 365 C HN 0.934 nan 8.230 nan 0.000 0.606 366 P HA 0.104 nan 4.420 nan 0.000 0.236 366 P C 1.045 178.079 177.300 -0.444 0.000 1.177 366 P CA 1.186 64.112 63.100 -0.290 0.000 0.773 366 P CB 0.069 31.523 31.700 -0.411 0.000 0.878 367 G N 0.342 108.944 108.800 -0.330 0.000 3.189 367 G HA2 0.009 3.970 3.960 0.002 0.000 0.225 367 G HA3 0.009 3.970 3.960 0.002 0.000 0.225 367 G C 1.312 176.151 174.900 -0.100 0.000 1.159 367 G CA 0.010 44.989 45.100 -0.201 0.000 0.763 367 G HN 0.188 nan 8.290 nan 0.000 0.549 368 V N 1.040 120.824 119.914 -0.217 0.000 2.255 368 V HA -0.212 3.910 4.120 0.002 0.000 0.247 368 V C 2.740 178.653 176.094 -0.301 0.000 1.051 368 V CA 3.134 65.134 62.300 -0.500 0.000 1.018 368 V CB -0.388 30.993 31.823 -0.736 0.000 0.641 368 V HN 0.333 nan 8.190 nan 0.000 0.445 369 S N 0.013 115.626 115.700 -0.145 0.000 2.368 369 S HA -0.180 4.292 4.470 0.002 0.000 0.225 369 S C 1.727 176.324 174.600 -0.003 0.000 1.030 369 S CA 1.887 60.051 58.200 -0.061 0.000 0.999 369 S CB -0.544 62.653 63.200 -0.006 0.000 0.844 369 S HN 0.569 nan 8.310 nan 0.000 0.459 370 L N 1.977 123.231 121.223 0.053 0.000 2.017 370 L HA -0.034 4.307 4.340 0.002 0.000 0.208 370 L C 2.400 179.302 176.870 0.053 0.000 1.073 370 L CA 1.938 56.826 54.840 0.080 0.000 0.745 370 L CB -1.048 41.115 42.059 0.172 0.000 0.894 370 L HN 0.242 nan 8.230 nan 0.000 0.432 371 A N -0.326 122.521 122.820 0.045 0.000 1.892 371 A HA -0.274 4.047 4.320 0.002 0.000 0.218 371 A C 2.414 180.038 177.584 0.066 0.000 1.188 371 A CA 2.167 54.245 52.037 0.068 0.000 0.631 371 A CB -0.618 18.460 19.000 0.131 0.000 0.822 371 A HN 0.530 nan 8.150 nan 0.000 0.447 372 R N -1.290 119.229 120.500 0.031 0.000 2.075 372 R HA -0.060 4.282 4.340 0.002 0.000 0.232 372 R C 2.147 178.475 176.300 0.046 0.000 1.126 372 R CA 1.339 57.467 56.100 0.047 0.000 0.963 372 R CB -0.521 29.784 30.300 0.009 0.000 0.858 372 R HN 0.501 nan 8.270 nan 0.000 0.435 373 L N 1.509 122.751 121.223 0.032 0.000 2.017 373 L HA -0.172 4.169 4.340 0.002 0.000 0.208 373 L C 1.825 178.716 176.870 0.036 0.000 1.073 373 L CA 1.842 56.701 54.840 0.032 0.000 0.745 373 L CB -0.260 41.813 42.059 0.023 0.000 0.894 373 L HN 0.135 nan 8.230 nan 0.000 0.432 374 E N -0.492 119.728 120.200 0.033 0.000 2.038 374 E HA -0.254 4.097 4.350 0.002 0.000 0.195 374 E C 2.122 178.742 176.600 0.033 0.000 1.000 374 E CA 1.366 57.779 56.400 0.023 0.000 0.803 374 E CB -0.358 29.349 29.700 0.013 0.000 0.750 374 E HN 0.662 nan 8.360 nan 0.000 0.448 375 A N 0.854 123.707 122.820 0.056 0.000 2.014 375 A HA -0.185 4.137 4.320 0.002 0.000 0.218 375 A C 1.959 179.607 177.584 0.106 0.000 1.163 375 A CA 1.176 53.264 52.037 0.084 0.000 0.652 375 A CB -0.303 18.761 19.000 0.107 0.000 0.808 375 A HN 0.213 nan 8.150 nan 0.000 0.449 376 E N -0.209 120.044 120.200 0.089 0.000 2.077 376 E HA -0.163 4.189 4.350 0.002 0.000 0.193 376 E C 1.655 178.313 176.600 0.097 0.000 0.989 376 E CA 1.399 57.853 56.400 0.090 0.000 0.800 376 E CB -0.148 29.592 29.700 0.066 0.000 0.746 376 E HN 0.704 nan 8.360 nan 0.000 0.452 377 I N 0.051 120.670 120.570 0.083 0.000 2.703 377 I HA -0.062 4.110 4.170 0.002 0.000 0.259 377 I C 2.350 178.540 176.117 0.122 0.000 1.151 377 I CA 0.513 61.867 61.300 0.089 0.000 1.470 377 I CB -0.057 37.980 38.000 0.061 0.000 1.112 377 I HN 0.113 nan 8.210 nan 0.000 0.437 378 A N 0.831 123.712 122.820 0.101 0.000 1.845 378 A HA -0.135 4.186 4.320 0.002 0.000 0.215 378 A C 2.391 180.146 177.584 0.285 0.000 1.195 378 A CA 1.852 53.965 52.037 0.127 0.000 0.616 378 A CB -0.939 18.057 19.000 -0.007 0.000 0.832 378 A HN 0.186 nan 8.150 nan 0.000 0.443 379 V N -0.014 120.054 119.914 0.257 0.000 2.379 379 V HA -0.108 4.013 4.120 0.002 0.000 0.245 379 V C 2.824 179.138 176.094 0.367 0.000 1.044 379 V CA 1.756 64.264 62.300 0.347 0.000 1.036 379 V CB -1.577 30.445 31.823 0.330 0.000 0.664 379 V HN 0.612 nan 8.190 nan 0.000 0.453 380 G N 0.082 109.032 108.800 0.250 0.000 2.459 380 G HA2 -0.265 3.697 3.960 0.002 0.000 0.217 380 G HA3 -0.265 3.697 3.960 0.002 0.000 0.217 380 G C 1.698 176.718 174.900 0.199 0.000 1.183 380 G CA 1.729 46.952 45.100 0.205 0.000 0.776 380 G HN 0.464 nan 8.290 nan 0.000 0.552 381 T N 0.943 115.607 114.554 0.182 0.000 2.643 381 T HA -0.092 4.259 4.350 0.002 0.000 0.264 381 T C 2.290 177.071 174.700 0.134 0.000 1.045 381 T CA 1.069 63.257 62.100 0.147 0.000 1.155 381 T CB -0.215 68.758 68.868 0.175 0.000 0.863 381 T HN 0.213 nan 8.240 nan 0.000 0.420 382 I N -0.134 120.524 120.570 0.145 0.000 2.286 382 I HA -0.170 4.002 4.170 0.002 0.000 0.248 382 I C 1.933 178.052 176.117 0.003 0.000 1.115 382 I CA 1.511 62.828 61.300 0.028 0.000 1.392 382 I CB -0.122 37.739 38.000 -0.233 0.000 1.065 382 I HN 0.200 nan 8.210 nan 0.000 0.418 383 F N 0.727 120.738 119.950 0.101 0.000 2.146 383 F HA -0.162 4.367 4.527 0.003 0.000 0.298 383 F C 2.681 178.499 175.800 0.030 0.000 1.096 383 F CA 1.309 59.353 58.000 0.073 0.000 1.275 383 F CB -0.323 38.717 39.000 0.067 0.000 1.008 383 F HN -0.121 nan 8.300 nan 0.000 0.480 384 R N -0.028 120.578 120.500 0.176 0.000 2.120 384 R HA -0.095 4.246 4.340 0.002 0.000 0.234 384 R C 2.037 178.293 176.300 -0.073 0.000 1.123 384 R CA 1.222 57.356 56.100 0.057 0.000 0.975 384 R CB -0.202 30.124 30.300 0.043 0.000 0.866 384 R HN 0.298 nan 8.270 nan 0.000 0.446 385 R N -0.990 119.401 120.500 -0.180 0.000 2.223 385 R HA 0.084 4.425 4.340 0.002 0.000 0.198 385 R C -0.022 175.696 176.300 -0.970 0.000 0.984 385 R CA 0.469 56.240 56.100 -0.548 0.000 1.018 385 R CB 0.502 30.417 30.300 -0.642 0.000 0.945 385 R HN 0.072 nan 8.270 nan 0.000 0.479 386 F N 0.363 120.250 119.950 -0.105 0.000 2.584 386 F HA 0.343 4.872 4.527 0.003 0.000 0.328 386 F C -1.953 173.813 175.800 -0.057 0.000 1.407 386 F CA -2.347 55.578 58.000 -0.126 0.000 1.145 386 F CB 1.610 40.462 39.000 -0.247 0.000 1.440 386 F HN -0.195 nan 8.300 nan 0.000 0.580 387 P HA -0.144 nan 4.420 nan 0.000 0.219 387 P C 1.016 178.401 177.300 0.142 0.000 1.150 387 P CA 1.357 64.545 63.100 0.146 0.000 0.814 387 P CB 0.283 32.027 31.700 0.074 0.000 0.787 388 E N -0.415 119.842 120.200 0.095 0.000 2.512 388 E HA -0.015 4.337 4.350 0.002 0.000 0.195 388 E C 0.900 177.542 176.600 0.071 0.000 1.083 388 E CA -0.156 56.289 56.400 0.077 0.000 0.873 388 E CB -0.725 29.005 29.700 0.051 0.000 0.897 388 E HN 0.372 nan 8.360 nan 0.000 0.514 389 M N 2.422 122.065 119.600 0.072 0.000 2.336 389 M HA -0.073 4.408 4.480 0.002 0.000 0.371 389 M C -0.659 175.660 176.300 0.031 0.000 1.542 389 M CA 0.817 56.118 55.300 0.002 0.000 0.959 389 M CB 0.282 32.817 32.600 -0.108 0.000 2.033 389 M HN -0.316 nan 8.290 nan 0.000 0.472 390 K N 5.506 125.910 120.400 0.007 0.000 2.340 390 K HA 0.495 4.817 4.320 0.002 0.000 0.244 390 K C -0.789 175.813 176.600 0.004 0.000 0.973 390 K CA -0.856 55.445 56.287 0.023 0.000 0.828 390 K CB 1.700 34.214 32.500 0.023 0.000 1.226 390 K HN 0.838 nan 8.250 nan 0.000 0.437 391 L N 1.659 122.890 121.223 0.014 0.000 2.483 391 L HA -0.037 4.304 4.340 0.002 0.000 0.275 391 L C 1.423 178.291 176.870 -0.003 0.000 1.220 391 L CA 0.482 55.324 54.840 0.004 0.000 0.833 391 L CB 0.657 42.721 42.059 0.008 0.000 1.102 391 L HN 0.720 nan 8.230 nan 0.000 0.490 392 K N 1.749 122.143 120.400 -0.009 0.000 2.230 392 K HA 0.131 4.452 4.320 0.002 0.000 0.219 392 K C -0.230 176.364 176.600 -0.010 0.000 1.033 392 K CA 0.221 56.503 56.287 -0.009 0.000 0.937 392 K CB 0.236 32.729 32.500 -0.011 0.000 1.018 392 K HN 0.671 nan 8.250 nan 0.000 0.463 393 E N 0.050 120.240 120.200 -0.017 0.000 2.316 393 E HA 0.313 4.664 4.350 0.002 0.000 0.258 393 E C -1.094 175.491 176.600 -0.025 0.000 0.952 393 E CA -1.005 55.385 56.400 -0.017 0.000 0.818 393 E CB 1.264 30.953 29.700 -0.018 0.000 1.260 393 E HN 0.049 nan 8.360 nan 0.000 0.416 394 T N 3.155 117.697 114.554 -0.019 0.000 2.934 394 T HA 0.103 4.455 4.350 0.002 0.000 0.306 394 T C -2.049 172.608 174.700 -0.072 0.000 1.042 394 T CA -0.745 61.341 62.100 -0.023 0.000 1.145 394 T CB -0.263 68.607 68.868 0.003 0.000 0.982 394 T HN 0.332 nan 8.240 nan 0.000 0.544 395 P HA 0.209 nan 4.420 nan 0.000 0.271 395 P C -0.546 176.483 177.300 -0.453 0.000 1.220 395 P CA -0.356 62.561 63.100 -0.305 0.000 0.768 395 P CB 0.380 31.834 31.700 -0.411 0.000 0.848 396 V N 4.267 123.945 119.914 -0.394 0.000 2.583 396 V HA 0.207 4.328 4.120 0.002 0.000 0.287 396 V C 0.225 175.998 176.094 -0.535 0.000 1.051 396 V CA 0.115 62.226 62.300 -0.315 0.000 1.010 396 V CB -0.422 31.326 31.823 -0.125 0.000 0.988 396 V HN 0.330 nan 8.190 nan 0.000 0.478 397 F N 2.587 122.502 119.950 -0.059 0.000 2.445 397 F HA 0.636 5.165 4.527 0.003 0.000 0.348 397 F C 1.080 176.799 175.800 -0.134 0.000 1.125 397 F CA -0.375 57.563 58.000 -0.103 0.000 0.983 397 F CB 1.224 40.126 39.000 -0.164 0.000 1.198 397 F HN 0.680 nan 8.300 nan 0.000 0.436 398 G N 1.485 110.342 108.800 0.095 0.000 2.313 398 G HA2 -0.104 3.857 3.960 0.002 0.000 0.283 398 G HA3 -0.104 3.857 3.960 0.002 0.000 0.283 398 G C -0.394 174.491 174.900 -0.026 0.000 1.476 398 G CA 0.419 45.604 45.100 0.142 0.000 1.054 398 G HN 0.647 nan 8.290 nan 0.000 0.550 399 Y N -1.528 118.888 120.300 0.194 0.000 2.809 399 Y HA 0.249 4.800 4.550 0.002 0.000 0.251 399 Y C 0.755 176.854 175.900 0.332 0.000 1.136 399 Y CA -0.759 57.487 58.100 0.244 0.000 1.185 399 Y CB -0.414 38.190 38.460 0.241 0.000 1.260 399 Y HN 0.512 nan 8.280 nan 0.000 0.576 400 H N 4.429 123.661 119.070 0.270 0.000 3.177 400 H HA -0.052 4.505 4.556 0.002 0.000 0.313 400 H C -1.631 173.851 175.328 0.256 0.000 0.983 400 H CA -0.269 55.922 56.048 0.239 0.000 1.358 400 H CB 1.335 31.243 29.762 0.242 0.000 1.294 400 H HN 0.142 nan 8.280 nan 0.000 0.587 401 P HA -0.089 nan 4.420 nan 0.000 0.220 401 P C 0.741 178.222 177.300 0.303 0.000 1.148 401 P CA 1.730 65.100 63.100 0.450 0.000 0.803 401 P CB 0.203 32.024 31.700 0.203 0.000 0.782 402 A N -1.226 121.781 122.820 0.313 0.000 1.942 402 A HA 0.332 4.654 4.320 0.002 0.000 0.209 402 A C 0.653 177.959 177.584 -0.464 0.000 1.214 402 A CA 0.623 52.456 52.037 -0.340 0.000 0.686 402 A CB -0.202 18.256 19.000 -0.902 0.000 0.871 402 A HN 0.210 nan 8.150 nan 0.000 0.460 403 F N -2.750 117.117 119.950 -0.139 0.000 2.654 403 F HA 0.575 5.103 4.527 0.002 0.000 0.308 403 F C -0.359 175.279 175.800 -0.270 0.000 1.108 403 F CA -2.316 55.547 58.000 -0.229 0.000 0.957 403 F CB 0.628 39.462 39.000 -0.277 0.000 1.309 403 F HN -0.080 nan 8.300 nan 0.000 0.446 404 R N 2.276 122.769 120.500 -0.012 0.000 2.998 404 R HA 0.031 4.372 4.340 0.002 0.000 0.274 404 R C -0.182 176.047 176.300 -0.119 0.000 1.393 404 R CA -0.027 56.037 56.100 -0.059 0.000 0.983 404 R CB -1.275 28.999 30.300 -0.044 0.000 1.111 404 R HN 0.607 nan 8.270 nan 0.000 0.514 405 N N 2.920 121.512 118.700 -0.180 0.000 2.530 405 N HA 0.098 4.840 4.740 0.002 0.000 0.273 405 N C -0.300 175.169 175.510 -0.068 0.000 1.173 405 N CA -0.223 52.528 53.050 -0.497 0.000 0.967 405 N CB 1.167 39.520 38.487 -0.222 0.000 1.109 405 N HN 0.321 nan 8.380 nan 0.000 0.453 406 I N 1.095 121.631 120.570 -0.057 0.000 2.359 406 I HA 0.136 4.308 4.170 0.002 0.000 0.284 406 I C 0.843 177.000 176.117 0.067 0.000 1.018 406 I CA -0.495 60.790 61.300 -0.024 0.000 1.173 406 I CB 1.164 39.143 38.000 -0.036 0.000 1.326 406 I HN 0.544 nan 8.210 nan 0.000 0.462 407 E N 2.474 122.675 120.200 0.002 0.000 2.152 407 E HA -0.055 4.297 4.350 0.002 0.000 0.192 407 E C 0.609 177.206 176.600 -0.005 0.000 0.983 407 E CA 0.662 57.090 56.400 0.046 0.000 0.818 407 E CB 0.358 30.087 29.700 0.048 0.000 0.758 407 E HN 0.528 nan 8.360 nan 0.000 0.467 408 S N -0.422 115.228 115.700 -0.084 0.000 2.546 408 S HA 0.592 5.063 4.470 0.002 0.000 0.274 408 S C -1.923 172.607 174.600 -0.117 0.000 1.121 408 S CA -0.816 57.333 58.200 -0.084 0.000 0.887 408 S CB 1.256 64.408 63.200 -0.081 0.000 1.094 408 S HN 0.023 nan 8.310 nan 0.000 0.474 409 L N 4.058 125.237 121.223 -0.073 0.000 2.740 409 L HA 0.510 4.851 4.340 0.002 0.000 0.250 409 L C -1.748 175.111 176.870 -0.019 0.000 0.997 409 L CA -0.003 54.804 54.840 -0.056 0.000 0.968 409 L CB 0.947 42.988 42.059 -0.030 0.000 1.248 409 L HN 0.753 nan 8.230 nan 0.000 0.476 410 N N 2.045 120.731 118.700 -0.023 0.000 2.417 410 N HA 0.903 5.644 4.740 0.002 0.000 0.300 410 N C -0.821 174.693 175.510 0.006 0.000 1.102 410 N CA -0.435 52.615 53.050 0.000 0.000 0.886 410 N CB 2.386 40.864 38.487 -0.015 0.000 1.203 410 N HN 0.312 nan 8.380 nan 0.000 0.496 411 V N -2.148 117.778 119.914 0.020 0.000 3.206 411 V HA 0.644 4.765 4.120 0.002 0.000 0.305 411 V C -1.255 174.814 176.094 -0.041 0.000 1.257 411 V CA -1.036 61.252 62.300 -0.019 0.000 1.057 411 V CB 1.512 33.303 31.823 -0.052 0.000 1.075 411 V HN 0.393 nan 8.190 nan 0.000 0.443 412 I N 2.076 122.612 120.570 -0.057 0.000 2.328 412 I HA 0.426 4.598 4.170 0.002 0.000 0.287 412 I C 1.137 177.188 176.117 -0.110 0.000 1.012 412 I CA -0.162 61.096 61.300 -0.069 0.000 1.195 412 I CB 1.314 39.295 38.000 -0.032 0.000 1.350 412 I HN 0.620 nan 8.210 nan 0.000 0.464 413 L N 5.389 126.490 121.223 -0.204 0.000 2.127 413 L HA -0.112 4.230 4.340 0.002 0.000 0.211 413 L C 0.548 177.422 176.870 0.007 0.000 1.089 413 L CA 1.189 55.882 54.840 -0.246 0.000 0.757 413 L CB -0.690 41.021 42.059 -0.579 0.000 0.899 413 L HN 0.613 nan 8.230 nan 0.000 0.434 414 K N -0.151 120.253 120.400 0.006 0.000 2.729 414 K HA 0.396 4.717 4.320 0.002 0.000 0.269 414 K C -2.866 173.744 176.600 0.016 0.000 1.065 414 K CA -1.313 54.998 56.287 0.040 0.000 1.000 414 K CB 1.194 33.736 32.500 0.071 0.000 1.283 414 K HN -0.213 nan 8.250 nan 0.000 0.491 415 P HA 0.200 nan 4.420 nan 0.000 0.275 415 P C -0.293 177.013 177.300 0.009 0.000 1.270 415 P CA -0.154 62.951 63.100 0.007 0.000 0.791 415 P CB 0.788 32.493 31.700 0.009 0.000 1.089 416 S N 0.000 115.704 115.700 0.007 0.000 2.498 416 S HA 0.000 4.471 4.470 0.002 0.000 0.327 416 S CA 0.000 58.204 58.200 0.007 0.000 1.107 416 S CB 0.000 63.204 63.200 0.007 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517