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 2baq_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPIGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLX XXXXXXXLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDXEL KILDFGLAXX XXXXXXXYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.327 176.300 0.044 0.000 0.893 5 R CA 0.000 56.143 56.100 0.071 0.000 0.921 5 R CB 0.000 30.370 30.300 0.116 0.000 0.687 6 P HA 0.285 nan 4.420 nan 0.000 0.274 6 P C -0.883 176.374 177.300 -0.072 0.000 1.256 6 P CA -0.371 62.660 63.100 -0.115 0.000 0.795 6 P CB 0.855 32.384 31.700 -0.284 0.000 1.038 7 T N -1.839 112.656 114.554 -0.098 0.000 2.867 7 T HA 0.573 5.423 4.350 0.835 0.000 0.282 7 T C -0.122 174.550 174.700 -0.048 0.000 1.000 7 T CA -0.521 61.602 62.100 0.037 0.000 1.042 7 T CB 0.584 69.488 68.868 0.060 0.000 0.973 7 T HN 0.171 nan 8.240 nan 0.000 0.465 8 F N 1.448 121.434 119.950 0.060 0.000 2.457 8 F HA 0.658 5.685 4.527 0.833 0.000 0.330 8 F C -0.150 175.779 175.800 0.215 0.000 1.069 8 F CA -0.906 57.153 58.000 0.098 0.000 1.009 8 F CB 1.318 40.347 39.000 0.047 0.000 1.276 8 F HN 0.771 nan 8.300 nan 0.000 0.492 9 Y N -1.068 119.361 120.300 0.215 0.000 2.524 9 Y HA 0.805 5.856 4.550 0.835 0.000 0.347 9 Y C -1.072 174.941 175.900 0.188 0.000 1.005 9 Y CA -1.993 56.203 58.100 0.161 0.000 1.025 9 Y CB 1.029 39.545 38.460 0.093 0.000 1.275 9 Y HN 0.512 nan 8.280 nan 0.000 0.460 10 R N 1.618 122.219 120.500 0.169 0.000 2.674 10 R HA 0.683 5.524 4.340 0.835 0.000 0.266 10 R C -1.300 175.064 176.300 0.106 0.000 1.016 10 R CA -1.082 55.079 56.100 0.102 0.000 1.062 10 R CB 1.662 32.034 30.300 0.120 0.000 1.142 10 R HN 0.861 nan 8.270 nan 0.000 0.517 11 Q N 0.640 120.514 119.800 0.123 0.000 2.518 11 Q HA 0.049 4.890 4.340 0.835 0.000 0.254 11 Q C -1.938 174.174 176.000 0.186 0.000 0.962 11 Q CA -0.321 55.563 55.803 0.134 0.000 0.982 11 Q CB 1.964 30.751 28.738 0.082 0.000 1.516 11 Q HN 0.619 nan 8.270 nan 0.000 0.426 12 E N 4.426 124.713 120.200 0.146 0.000 2.055 12 E HA 0.412 5.263 4.350 0.835 0.000 0.274 12 E C -1.392 175.286 176.600 0.130 0.000 0.949 12 E CA -0.630 55.863 56.400 0.155 0.000 0.775 12 E CB 0.415 30.179 29.700 0.107 0.000 1.097 12 E HN 0.382 nan 8.360 nan 0.000 0.404 13 L N 2.769 124.094 121.223 0.170 0.000 2.372 13 L HA 0.581 5.421 4.340 0.835 0.000 0.273 13 L C -0.665 176.281 176.870 0.126 0.000 0.989 13 L CA -1.061 53.831 54.840 0.085 0.000 0.841 13 L CB 1.107 43.140 42.059 -0.043 0.000 1.225 13 L HN 0.420 nan 8.230 nan 0.000 0.414 14 N N 2.604 121.356 118.700 0.086 0.000 2.806 14 N HA -0.194 5.047 4.740 0.835 0.000 0.248 14 N C 0.366 175.928 175.510 0.087 0.000 1.081 14 N CA 0.942 54.039 53.050 0.079 0.000 0.680 14 N CB -0.909 37.627 38.487 0.081 0.000 0.941 14 N HN 0.932 nan 8.380 nan 0.000 0.554 15 K N -3.516 116.930 120.400 0.077 0.000 3.577 15 K HA -0.293 4.528 4.320 0.835 0.000 0.300 15 K C 0.367 177.011 176.600 0.072 0.000 1.235 15 K CA 2.076 58.401 56.287 0.062 0.000 1.028 15 K CB -1.149 31.373 32.500 0.038 0.000 1.306 15 K HN 0.609 nan 8.250 nan 0.000 0.432 16 T N 0.556 115.179 114.554 0.116 0.000 2.882 16 T HA 0.572 5.423 4.350 0.835 0.000 0.287 16 T C 0.030 174.846 174.700 0.193 0.000 0.992 16 T CA -0.854 61.311 62.100 0.108 0.000 1.076 16 T CB 0.657 69.576 68.868 0.085 0.000 0.961 16 T HN 0.159 nan 8.240 nan 0.000 0.490 17 I N 4.274 124.896 120.570 0.087 0.000 2.396 17 I HA 0.438 5.108 4.170 0.835 0.000 0.292 17 I C -0.655 175.532 176.117 0.116 0.000 0.999 17 I CA -0.443 60.940 61.300 0.138 0.000 1.310 17 I CB 0.912 38.955 38.000 0.071 0.000 1.404 17 I HN 0.616 nan 8.210 nan 0.000 0.496 18 W N 4.356 125.712 121.300 0.093 0.000 2.538 18 W HA 0.507 5.667 4.660 0.834 0.000 0.322 18 W C -0.190 176.354 176.519 0.041 0.000 1.028 18 W CA -0.507 56.923 57.345 0.142 0.000 1.228 18 W CB 1.435 30.952 29.460 0.094 0.000 1.356 18 W HN 0.391 nan 8.180 nan 0.000 0.452 19 E N 3.283 123.617 120.200 0.222 0.000 2.346 19 E HA 0.400 5.250 4.350 0.835 0.000 0.239 19 E C -0.759 175.910 176.600 0.116 0.000 0.943 19 E CA -0.406 56.060 56.400 0.111 0.000 0.751 19 E CB 0.648 30.405 29.700 0.095 0.000 1.241 19 E HN 0.326 nan 8.360 nan 0.000 0.423 20 V N 1.136 121.085 119.914 0.059 0.000 2.994 20 V HA 0.752 5.372 4.120 0.835 0.000 0.318 20 V C -2.590 173.405 176.094 -0.165 0.000 1.085 20 V CA -2.999 59.313 62.300 0.020 0.000 0.998 20 V CB 1.407 33.268 31.823 0.063 0.000 1.063 20 V HN 0.397 nan 8.190 nan 0.000 0.447 21 P HA 0.265 nan 4.420 nan 0.000 0.276 21 P C 0.562 177.753 177.300 -0.181 0.000 1.230 21 P CA -0.011 62.633 63.100 -0.760 0.000 0.776 21 P CB 0.572 31.673 31.700 -1.000 0.000 0.888 22 E N 2.439 122.589 120.200 -0.083 0.000 2.236 22 E HA -0.327 4.524 4.350 0.835 0.000 0.205 22 E C 1.772 178.280 176.600 -0.152 0.000 1.028 22 E CA 1.258 57.599 56.400 -0.098 0.000 0.827 22 E CB -0.123 29.469 29.700 -0.180 0.000 0.735 22 E HN 0.447 nan 8.360 nan 0.000 0.470 23 R N 0.308 120.616 120.500 -0.320 0.000 2.303 23 R HA -0.135 4.706 4.340 0.835 0.000 0.225 23 R C -0.219 175.799 176.300 -0.470 0.000 1.114 23 R CA 0.869 56.697 56.100 -0.454 0.000 1.007 23 R CB -0.046 29.860 30.300 -0.656 0.000 0.861 23 R HN 0.078 nan 8.270 nan 0.000 0.471 24 Y N 1.661 121.963 120.300 0.003 0.000 2.402 24 Y HA 0.387 5.438 4.550 0.834 0.000 0.332 24 Y C -0.185 175.837 175.900 0.203 0.000 0.960 24 Y CA -0.989 57.155 58.100 0.073 0.000 1.228 24 Y CB 1.237 39.740 38.460 0.072 0.000 1.120 24 Y HN -0.030 nan 8.280 nan 0.000 0.491 25 Q N 1.710 121.697 119.800 0.311 0.000 2.297 25 Q HA 0.364 5.204 4.340 0.835 0.000 0.269 25 Q C -0.184 175.969 176.000 0.255 0.000 1.051 25 Q CA -0.847 55.121 55.803 0.276 0.000 0.869 25 Q CB 1.624 30.476 28.738 0.190 0.000 1.346 25 Q HN 0.696 nan 8.270 nan 0.000 0.457 26 N N 0.600 119.410 118.700 0.183 0.000 2.708 26 N HA -0.194 5.047 4.740 0.835 0.000 0.255 26 N C -1.014 174.543 175.510 0.079 0.000 1.046 26 N CA 0.273 53.390 53.050 0.112 0.000 0.715 26 N CB -1.200 37.340 38.487 0.088 0.000 0.895 26 N HN 0.410 nan 8.380 nan 0.000 0.545 27 L N 0.895 122.144 121.223 0.045 0.000 2.500 27 L HA 0.065 4.906 4.340 0.835 0.000 0.272 27 L C 0.788 177.583 176.870 -0.125 0.000 1.149 27 L CA 0.878 55.662 54.840 -0.093 0.000 0.897 27 L CB 0.781 42.693 42.059 -0.245 0.000 1.178 27 L HN 0.099 nan 8.230 nan 0.000 0.473 28 S N 5.314 120.947 115.700 -0.112 0.000 2.474 28 S HA 0.446 5.417 4.470 0.835 0.000 0.321 28 S C -2.408 172.116 174.600 -0.127 0.000 1.080 28 S CA -1.237 56.907 58.200 -0.093 0.000 1.106 28 S CB 1.341 64.520 63.200 -0.036 0.000 0.984 28 S HN 0.271 nan 8.310 nan 0.000 0.464 29 P HA 0.218 nan 4.420 nan 0.000 0.271 29 P C 0.304 177.579 177.300 -0.042 0.000 1.233 29 P CA -0.107 62.928 63.100 -0.108 0.000 0.764 29 P CB 0.211 31.865 31.700 -0.076 0.000 0.825 30 I N 1.016 121.574 120.570 -0.019 0.000 4.338 30 I HA 0.610 5.281 4.170 0.835 0.000 0.329 30 I C 0.383 176.508 176.117 0.015 0.000 1.378 30 I CA -0.082 61.219 61.300 0.001 0.000 1.170 30 I CB 0.777 38.780 38.000 0.004 0.000 1.206 30 I HN 0.326 nan 8.210 nan 0.000 0.432 31 G N -0.102 108.713 108.800 0.024 0.000 2.442 31 G HA2 0.550 5.011 3.960 0.835 0.000 0.296 31 G HA3 0.550 5.011 3.960 0.835 0.000 0.296 31 G C -1.600 173.319 174.900 0.030 0.000 1.564 31 G CA -0.368 44.746 45.100 0.024 0.000 0.828 31 G HN 0.027 nan 8.290 nan 0.000 0.571 32 S N -1.417 114.288 115.700 0.008 0.000 2.599 32 S HA 0.975 5.946 4.470 0.835 0.000 0.294 32 S C 0.158 174.729 174.600 -0.048 0.000 1.094 32 S CA -0.069 58.127 58.200 -0.007 0.000 0.931 32 S CB 2.074 65.269 63.200 -0.009 0.000 1.093 32 S HN 1.680 nan 8.310 nan 0.000 0.488 33 G N -0.410 108.340 108.800 -0.083 0.000 2.684 33 G HA2 0.600 5.061 3.960 0.835 0.000 0.290 33 G HA3 0.600 5.061 3.960 0.835 0.000 0.290 33 G C 0.485 175.270 174.900 -0.190 0.000 1.425 33 G CA -0.057 44.949 45.100 -0.156 0.000 0.822 33 G HN 0.778 nan 8.290 nan 0.000 0.482 34 A N -0.448 122.202 122.820 -0.284 0.000 1.892 34 A HA -0.069 4.752 4.320 0.835 0.000 0.218 34 A C 1.672 179.206 177.584 -0.084 0.000 1.188 34 A CA 2.021 53.916 52.037 -0.236 0.000 0.631 34 A CB -0.869 17.896 19.000 -0.393 0.000 0.822 34 A HN 0.755 nan 8.150 nan 0.000 0.447 35 Y N -1.469 118.610 120.300 -0.370 0.000 2.462 35 Y HA 0.422 5.471 4.550 0.832 0.000 0.261 35 Y C 1.329 177.022 175.900 -0.345 0.000 1.146 35 Y CA -0.500 57.340 58.100 -0.432 0.000 1.283 35 Y CB 0.211 38.297 38.460 -0.623 0.000 1.090 35 Y HN 0.519 nan 8.280 nan 0.000 0.526 36 G N -0.521 108.183 108.800 -0.161 0.000 2.342 36 G HA2 0.332 4.793 3.960 0.835 0.000 0.297 36 G HA3 0.332 4.793 3.960 0.835 0.000 0.297 36 G C -1.722 173.122 174.900 -0.092 0.000 1.313 36 G CA -0.758 44.248 45.100 -0.156 0.000 0.830 36 G HN -0.160 nan 8.290 nan 0.000 0.506 37 S N -1.094 114.578 115.700 -0.047 0.000 2.482 37 S HA 0.678 5.649 4.470 0.835 0.000 0.303 37 S C -0.284 174.457 174.600 0.235 0.000 1.091 37 S CA -0.448 57.811 58.200 0.099 0.000 1.057 37 S CB 1.660 64.980 63.200 0.200 0.000 1.031 37 S HN 0.734 nan 8.310 nan 0.000 0.485 38 V N 3.013 123.040 119.914 0.187 0.000 2.398 38 V HA 0.411 5.032 4.120 0.835 0.000 0.286 38 V C -0.099 176.069 176.094 0.123 0.000 1.026 38 V CA -0.657 61.754 62.300 0.184 0.000 0.868 38 V CB 1.118 32.995 31.823 0.090 0.000 0.982 38 V HN 0.950 nan 8.190 nan 0.000 0.443 39 C N 4.135 123.467 119.300 0.054 0.000 2.376 39 C HA 0.804 5.765 4.460 0.835 0.000 0.335 39 C C 0.978 175.926 174.990 -0.071 0.000 1.229 39 C CA -0.704 58.211 59.018 -0.172 0.000 1.867 39 C CB 1.051 28.411 27.740 -0.634 0.000 2.319 39 C HN 1.021 nan 8.230 nan 0.000 0.515 40 A N 2.394 125.182 122.820 -0.053 0.000 2.386 40 A HA 0.720 5.541 4.320 0.835 0.000 0.248 40 A C 0.028 177.614 177.584 0.002 0.000 1.082 40 A CA 0.260 52.296 52.037 -0.001 0.000 0.789 40 A CB 0.195 19.204 19.000 0.015 0.000 1.025 40 A HN 1.753 nan 8.150 nan 0.000 0.490 41 A N 0.384 123.247 122.820 0.071 0.000 2.565 41 A HA 0.517 5.338 4.320 0.835 0.000 0.298 41 A C -1.115 176.602 177.584 0.221 0.000 1.062 41 A CA -0.495 51.622 52.037 0.132 0.000 0.723 41 A CB 0.404 19.468 19.000 0.107 0.000 1.282 41 A HN 1.558 nan 8.150 nan 0.000 0.400 42 F N 2.318 122.338 119.950 0.117 0.000 2.411 42 F HA 0.551 5.580 4.527 0.837 0.000 0.350 42 F C 0.010 175.903 175.800 0.154 0.000 1.114 42 F CA -0.338 57.729 58.000 0.111 0.000 1.135 42 F CB 1.005 40.043 39.000 0.063 0.000 1.120 42 F HN 0.578 nan 8.300 nan 0.000 0.495 43 D N 4.146 124.194 120.400 -0.586 0.000 2.347 43 D HA 0.097 5.238 4.640 0.835 0.000 0.235 43 D C 1.101 176.923 176.300 -0.796 0.000 1.149 43 D CA -0.091 53.656 54.000 -0.423 0.000 0.850 43 D CB 1.288 42.008 40.800 -0.133 0.000 1.061 43 D HN 0.675 nan 8.370 nan 0.000 0.487 44 T N 1.147 115.422 114.554 -0.466 0.000 3.035 44 T HA -0.087 4.764 4.350 0.835 0.000 0.268 44 T C 1.514 176.099 174.700 -0.193 0.000 1.109 44 T CA 0.713 62.670 62.100 -0.238 0.000 1.119 44 T CB 0.098 68.940 68.868 -0.044 0.000 0.900 44 T HN 0.320 nan 8.240 nan 0.000 0.503 45 K N 1.041 121.300 120.400 -0.236 0.000 2.099 45 K HA -0.018 4.803 4.320 0.835 0.000 0.203 45 K C 2.469 179.000 176.600 -0.114 0.000 1.047 45 K CA 1.548 57.742 56.287 -0.154 0.000 0.963 45 K CB -0.082 32.319 32.500 -0.165 0.000 0.759 45 K HN 0.543 nan 8.250 nan 0.000 0.451 46 T N -3.542 110.930 114.554 -0.136 0.000 3.044 46 T HA 0.162 5.013 4.350 0.835 0.000 0.250 46 T C 1.147 175.788 174.700 -0.099 0.000 1.081 46 T CA 0.633 62.685 62.100 -0.079 0.000 1.040 46 T CB 0.550 69.403 68.868 -0.026 0.000 0.962 46 T HN 0.338 nan 8.240 nan 0.000 0.506 47 G N 1.381 110.044 108.800 -0.229 0.000 2.160 47 G HA2 -0.198 4.263 3.960 0.835 0.000 0.251 47 G HA3 -0.198 4.263 3.960 0.835 0.000 0.251 47 G C -0.138 174.713 174.900 -0.081 0.000 1.008 47 G CA 0.459 45.470 45.100 -0.149 0.000 0.724 47 G HN 0.649 nan 8.290 nan 0.000 0.514 48 L N -0.756 120.342 121.223 -0.208 0.000 2.334 48 L HA 0.632 5.473 4.340 0.835 0.000 0.270 48 L C 1.126 177.979 176.870 -0.028 0.000 1.018 48 L CA -1.257 53.558 54.840 -0.041 0.000 0.811 48 L CB 1.243 43.299 42.059 -0.005 0.000 1.271 48 L HN 0.039 nan 8.230 nan 0.000 0.443 49 R N 0.804 121.370 120.500 0.111 0.000 2.441 49 R HA 0.533 5.374 4.340 0.835 0.000 0.284 49 R C -0.747 175.625 176.300 0.120 0.000 1.070 49 R CA -0.359 55.831 56.100 0.151 0.000 1.047 49 R CB 1.432 31.828 30.300 0.159 0.000 1.016 49 R HN 0.489 nan 8.270 nan 0.000 0.477 50 V N -1.526 118.462 119.914 0.124 0.000 3.160 50 V HA 0.883 5.503 4.120 0.835 0.000 0.310 50 V C -0.696 175.448 176.094 0.083 0.000 1.181 50 V CA -1.266 61.108 62.300 0.123 0.000 1.047 50 V CB 1.932 33.825 31.823 0.118 0.000 1.068 50 V HN 0.835 nan 8.190 nan 0.000 0.441 51 A N 1.015 123.873 122.820 0.064 0.000 2.325 51 A HA 0.905 5.726 4.320 0.835 0.000 0.333 51 A C -0.711 176.890 177.584 0.029 0.000 1.155 51 A CA -0.731 51.333 52.037 0.046 0.000 0.814 51 A CB 1.665 20.697 19.000 0.053 0.000 1.206 51 A HN 1.478 nan 8.150 nan 0.000 0.482 52 V N 2.363 122.319 119.914 0.071 0.000 2.447 52 V HA 0.328 4.949 4.120 0.835 0.000 0.292 52 V C -0.125 176.130 176.094 0.268 0.000 1.021 52 V CA -0.623 61.767 62.300 0.150 0.000 0.850 52 V CB 1.337 33.310 31.823 0.251 0.000 1.005 52 V HN 0.944 nan 8.190 nan 0.000 0.426 53 K N 4.684 125.160 120.400 0.126 0.000 2.248 53 K HA 0.392 5.212 4.320 0.835 0.000 0.281 53 K C -0.127 176.399 176.600 -0.124 0.000 1.054 53 K CA -0.426 55.897 56.287 0.060 0.000 0.903 53 K CB 0.787 33.278 32.500 -0.015 0.000 1.077 53 K HN 0.617 nan 8.250 nan 0.000 0.474 54 K N 6.659 126.870 120.400 -0.314 0.000 2.262 54 K HA 0.177 4.998 4.320 0.835 0.000 0.282 54 K C -0.571 175.677 176.600 -0.588 0.000 1.066 54 K CA -0.540 55.220 56.287 -0.880 0.000 0.901 54 K CB 0.487 32.040 32.500 -1.578 0.000 1.089 54 K HN 0.653 nan 8.250 nan 0.000 0.476 55 L N 3.975 124.873 121.223 -0.541 0.000 2.513 55 L HA 0.017 4.858 4.340 0.835 0.000 0.272 55 L C 0.451 177.075 176.870 -0.410 0.000 1.187 55 L CA -0.107 54.490 54.840 -0.404 0.000 0.895 55 L CB 0.608 42.431 42.059 -0.394 0.000 1.147 55 L HN 0.709 nan 8.230 nan 0.000 0.483 56 S N 4.502 120.025 115.700 -0.295 0.000 2.465 56 S HA 0.392 5.363 4.470 0.835 0.000 0.279 56 S C 0.231 174.722 174.600 -0.181 0.000 1.201 56 S CA -0.927 57.132 58.200 -0.236 0.000 1.053 56 S CB 1.328 64.434 63.200 -0.156 0.000 0.953 56 S HN 0.642 nan 8.310 nan 0.000 0.488 57 R N 0.808 121.194 120.500 -0.190 0.000 3.261 57 R HA -0.086 4.755 4.340 0.835 0.000 0.257 57 R C -2.146 174.060 176.300 -0.157 0.000 1.014 57 R CA 0.603 56.623 56.100 -0.132 0.000 0.681 57 R CB -2.775 27.504 30.300 -0.034 0.000 1.155 57 R HN 0.642 nan 8.270 nan 0.000 0.424 58 P HA -0.110 nan 4.420 nan 0.000 0.218 58 P C 0.423 177.229 177.300 -0.824 0.000 1.149 58 P CA 1.229 63.872 63.100 -0.762 0.000 0.817 58 P CB 0.074 31.041 31.700 -1.222 0.000 0.785 59 F N -0.535 119.338 119.950 -0.127 0.000 2.761 59 F HA 0.394 5.419 4.527 0.830 0.000 0.367 59 F C 1.903 177.631 175.800 -0.119 0.000 1.386 59 F CA -0.637 57.295 58.000 -0.114 0.000 1.177 59 F CB -0.188 38.709 39.000 -0.172 0.000 1.092 59 F HN -0.143 nan 8.300 nan 0.000 0.517 60 Q N 0.628 120.397 119.800 -0.053 0.000 2.259 60 Q HA 0.093 4.934 4.340 0.835 0.000 0.201 60 Q C 0.400 176.306 176.000 -0.156 0.000 0.938 60 Q CA 0.830 56.528 55.803 -0.174 0.000 0.872 60 Q CB 0.598 29.094 28.738 -0.402 0.000 0.971 60 Q HN 0.457 nan 8.270 nan 0.000 0.494 61 S N -1.831 113.788 115.700 -0.135 0.000 2.661 61 S HA 0.364 5.335 4.470 0.835 0.000 0.285 61 S C 0.781 175.417 174.600 0.060 0.000 1.138 61 S CA -0.776 57.394 58.200 -0.051 0.000 0.855 61 S CB 0.422 63.563 63.200 -0.098 0.000 1.136 61 S HN 0.235 nan 8.310 nan 0.000 0.484 62 I N 0.835 121.458 120.570 0.088 0.000 2.208 62 I HA -0.182 4.489 4.170 0.835 0.000 0.245 62 I C 2.020 178.169 176.117 0.054 0.000 1.097 62 I CA 1.373 62.767 61.300 0.156 0.000 1.363 62 I CB -0.406 37.705 38.000 0.186 0.000 1.051 62 I HN 0.612 nan 8.210 nan 0.000 0.413 63 I N -0.049 120.543 120.570 0.036 0.000 2.179 63 I HA -0.330 4.341 4.170 0.835 0.000 0.242 63 I C 2.598 178.662 176.117 -0.089 0.000 1.088 63 I CA 1.662 62.947 61.300 -0.026 0.000 1.357 63 I CB -0.853 37.150 38.000 0.005 0.000 1.051 63 I HN 0.352 nan 8.210 nan 0.000 0.409 64 H N 0.546 119.499 119.070 -0.195 0.000 2.319 64 H HA -0.150 4.908 4.556 0.836 0.000 0.299 64 H C 2.372 177.559 175.328 -0.237 0.000 1.092 64 H CA 1.356 57.250 56.048 -0.257 0.000 1.302 64 H CB 0.073 29.704 29.762 -0.219 0.000 1.373 64 H HN 0.374 nan 8.280 nan 0.000 0.497 65 A N 1.442 124.277 122.820 0.026 0.000 1.883 65 A HA -0.226 4.595 4.320 0.835 0.000 0.217 65 A C 2.322 179.807 177.584 -0.165 0.000 1.186 65 A CA 1.907 54.019 52.037 0.126 0.000 0.624 65 A CB -0.485 18.697 19.000 0.304 0.000 0.822 65 A HN 0.319 nan 8.150 nan 0.000 0.444 66 K N -0.545 119.492 120.400 -0.605 0.000 2.025 66 K HA -0.177 4.644 4.320 0.835 0.000 0.207 66 K C 2.386 178.723 176.600 -0.439 0.000 1.049 66 K CA 1.445 57.100 56.287 -1.053 0.000 0.933 66 K CB -0.230 31.619 32.500 -1.085 0.000 0.714 66 K HN 0.457 nan 8.250 nan 0.000 0.438 67 R N 0.175 120.478 120.500 -0.329 0.000 2.091 67 R HA -0.126 4.714 4.340 0.835 0.000 0.238 67 R C 1.834 178.011 176.300 -0.205 0.000 1.136 67 R CA 2.235 58.170 56.100 -0.274 0.000 0.959 67 R CB -0.467 29.540 30.300 -0.489 0.000 0.856 67 R HN 0.189 nan 8.270 nan 0.000 0.437 68 T N 0.092 114.512 114.554 -0.223 0.000 2.746 68 T HA -0.197 4.654 4.350 0.835 0.000 0.267 68 T C 1.361 176.047 174.700 -0.022 0.000 1.039 68 T CA 1.542 63.543 62.100 -0.164 0.000 1.142 68 T CB -0.480 68.231 68.868 -0.261 0.000 0.866 68 T HN 0.390 nan 8.240 nan 0.000 0.444 69 Y N 2.244 122.467 120.300 -0.127 0.000 2.163 69 Y HA -0.052 5.009 4.550 0.852 0.000 0.288 69 Y C 2.682 178.454 175.900 -0.213 0.000 1.136 69 Y CA 1.286 59.313 58.100 -0.121 0.000 1.147 69 Y CB -0.335 38.030 38.460 -0.158 0.000 0.987 69 Y HN -0.029 nan 8.280 nan 0.000 0.509 70 R N 0.501 120.869 120.500 -0.221 0.000 2.083 70 R HA -0.250 4.591 4.340 0.835 0.000 0.237 70 R C 2.308 178.604 176.300 -0.007 0.000 1.137 70 R CA 2.141 58.211 56.100 -0.049 0.000 0.951 70 R CB -0.473 29.955 30.300 0.214 0.000 0.851 70 R HN 0.564 nan 8.270 nan 0.000 0.434 71 E N 0.060 120.264 120.200 0.007 0.000 2.051 71 E HA -0.214 4.637 4.350 0.835 0.000 0.192 71 E C 2.025 178.624 176.600 -0.001 0.000 0.991 71 E CA 1.219 57.658 56.400 0.065 0.000 0.799 71 E CB -0.110 29.655 29.700 0.108 0.000 0.748 71 E HN 0.273 nan 8.360 nan 0.000 0.449 72 L N 1.373 122.561 121.223 -0.058 0.000 2.042 72 L HA -0.174 4.666 4.340 0.835 0.000 0.210 72 L C 2.222 179.055 176.870 -0.063 0.000 1.076 72 L CA 1.715 56.520 54.840 -0.057 0.000 0.749 72 L CB -0.438 41.596 42.059 -0.042 0.000 0.893 72 L HN 0.044 nan 8.230 nan 0.000 0.432 73 R N -0.505 119.880 120.500 -0.192 0.000 2.096 73 R HA -0.092 4.749 4.340 0.835 0.000 0.235 73 R C 2.295 178.683 176.300 0.148 0.000 1.127 73 R CA 1.624 57.661 56.100 -0.104 0.000 0.968 73 R CB -0.840 29.247 30.300 -0.355 0.000 0.861 73 R HN 0.433 nan 8.270 nan 0.000 0.440 74 L N 0.232 121.509 121.223 0.089 0.000 2.072 74 L HA -0.108 4.733 4.340 0.835 0.000 0.205 74 L C 2.404 179.300 176.870 0.044 0.000 1.079 74 L CA 0.900 55.738 54.840 -0.003 0.000 0.752 74 L CB -0.347 41.673 42.059 -0.065 0.000 0.906 74 L HN 0.095 nan 8.230 nan 0.000 0.436 75 L N -0.543 120.708 121.223 0.048 0.000 2.109 75 L HA -0.181 4.659 4.340 0.835 0.000 0.207 75 L C 2.501 179.438 176.870 0.112 0.000 1.086 75 L CA 1.138 56.011 54.840 0.055 0.000 0.760 75 L CB -0.410 41.666 42.059 0.028 0.000 0.910 75 L HN 0.148 nan 8.230 nan 0.000 0.437 76 K N -1.087 119.404 120.400 0.152 0.000 2.209 76 K HA -0.213 4.608 4.320 0.835 0.000 0.204 76 K C 2.102 178.831 176.600 0.214 0.000 1.048 76 K CA 0.988 57.413 56.287 0.229 0.000 0.940 76 K CB -0.101 32.543 32.500 0.241 0.000 0.729 76 K HN 0.371 nan 8.250 nan 0.000 0.451 77 H N -0.451 118.689 119.070 0.117 0.000 2.520 77 H HA 0.106 4.860 4.556 0.329 0.000 0.279 77 H C 0.027 175.434 175.328 0.132 0.000 0.990 77 H CA 0.085 56.208 56.048 0.125 0.000 1.288 77 H CB 0.437 30.288 29.762 0.147 0.000 1.446 77 H HN -0.024 nan 8.280 nan 0.000 0.538 78 M N 2.400 122.079 119.600 0.133 0.000 2.292 78 M HA 0.098 5.079 4.480 0.835 0.000 0.342 78 M C -0.583 175.741 176.300 0.041 0.000 1.538 78 M CA 0.655 56.035 55.300 0.134 0.000 1.163 78 M CB 0.096 32.745 32.600 0.082 0.000 1.823 78 M HN 0.028 nan 8.290 nan 0.000 0.462 79 K N 2.978 123.409 120.400 0.052 0.000 2.621 79 K HA 0.433 5.254 4.320 0.835 0.000 0.233 79 K C -0.957 175.570 176.600 -0.122 0.000 0.972 79 K CA -0.364 55.913 56.287 -0.016 0.000 0.988 79 K CB 1.408 33.920 32.500 0.019 0.000 1.187 79 K HN 0.566 nan 8.250 nan 0.000 0.471 80 H N 0.970 119.833 119.070 -0.345 0.000 3.094 80 H HA 0.053 5.108 4.556 0.832 0.000 0.335 80 H C -0.247 174.921 175.328 -0.266 0.000 1.254 80 H CA -0.298 55.471 56.048 -0.463 0.000 1.240 80 H CB 1.774 30.896 29.762 -1.067 0.000 1.936 80 H HN 0.463 nan 8.280 nan 0.000 0.536 81 E N 1.628 121.497 120.200 -0.551 0.000 2.204 81 E HA -0.100 4.751 4.350 0.835 0.000 0.195 81 E C 0.353 176.885 176.600 -0.113 0.000 0.990 81 E CA 1.506 57.746 56.400 -0.267 0.000 0.821 81 E CB 0.125 29.662 29.700 -0.271 0.000 0.750 81 E HN 0.460 nan 8.360 nan 0.000 0.477 82 N N -0.965 117.768 118.700 0.056 0.000 2.282 82 N HA 0.152 5.393 4.740 0.835 0.000 0.240 82 N C -1.471 174.025 175.510 -0.024 0.000 1.182 82 N CA -0.104 52.959 53.050 0.021 0.000 0.874 82 N CB 1.650 40.127 38.487 -0.016 0.000 1.126 82 N HN -0.166 nan 8.380 nan 0.000 0.516 83 V N 1.207 121.103 119.914 -0.029 0.000 2.668 83 V HA 0.272 4.892 4.120 0.835 0.000 0.304 83 V C -0.274 175.785 176.094 -0.058 0.000 1.071 83 V CA -0.949 61.297 62.300 -0.090 0.000 0.894 83 V CB 2.572 34.280 31.823 -0.193 0.000 1.008 83 V HN 0.195 nan 8.190 nan 0.000 0.425 84 I N 3.946 124.493 120.570 -0.037 0.000 2.662 84 I HA 0.377 5.048 4.170 0.835 0.000 0.285 84 I C 0.718 176.817 176.117 -0.030 0.000 1.161 84 I CA 0.873 62.158 61.300 -0.025 0.000 1.415 84 I CB 0.495 38.490 38.000 -0.009 0.000 1.385 84 I HN 0.803 nan 8.210 nan 0.000 0.552 85 G N 7.001 115.770 108.800 -0.051 0.000 2.481 85 G HA2 0.470 4.931 3.960 0.835 0.000 0.315 85 G HA3 0.470 4.931 3.960 0.835 0.000 0.315 85 G C -1.284 173.590 174.900 -0.042 0.000 1.231 85 G CA -0.787 44.293 45.100 -0.033 0.000 0.968 85 G HN 0.499 nan 8.290 nan 0.000 0.482 86 L N 1.313 122.557 121.223 0.033 0.000 2.433 86 L HA 0.216 5.057 4.340 0.835 0.000 0.275 86 L C 1.165 178.118 176.870 0.137 0.000 1.128 86 L CA -0.314 54.556 54.840 0.051 0.000 0.875 86 L CB 1.027 43.139 42.059 0.087 0.000 1.171 86 L HN 0.438 nan 8.230 nan 0.000 0.463 87 L N 3.054 124.303 121.223 0.044 0.000 2.209 87 L HA 0.221 5.062 4.340 0.835 0.000 0.207 87 L C 0.187 177.210 176.870 0.255 0.000 1.094 87 L CA 0.972 55.884 54.840 0.120 0.000 0.790 87 L CB -0.375 41.702 42.059 0.031 0.000 0.932 87 L HN 0.772 nan 8.230 nan 0.000 0.447 88 D N -2.592 117.829 120.400 0.036 0.000 2.706 88 D HA 0.374 5.515 4.640 0.835 0.000 0.225 88 D C -1.605 174.489 176.300 -0.344 0.000 1.241 88 D CA -0.198 53.750 54.000 -0.087 0.000 0.784 88 D CB 1.965 42.932 40.800 0.279 0.000 1.521 88 D HN -0.244 nan 8.370 nan 0.000 0.461 89 V N 3.662 123.260 119.914 -0.527 0.000 2.789 89 V HA 0.963 5.584 4.120 0.835 0.000 0.311 89 V C -1.505 174.608 176.094 0.031 0.000 1.073 89 V CA -0.366 61.742 62.300 -0.320 0.000 0.921 89 V CB 1.216 32.778 31.823 -0.435 0.000 1.009 89 V HN 0.574 nan 8.190 nan 0.000 0.426 90 F N 2.314 122.314 119.950 0.083 0.000 2.779 90 F HA 0.890 5.918 4.527 0.835 0.000 0.316 90 F C -0.901 175.091 175.800 0.320 0.000 1.164 90 F CA -0.441 57.675 58.000 0.194 0.000 0.924 90 F CB 1.677 40.819 39.000 0.237 0.000 1.348 90 F HN 0.619 nan 8.300 nan 0.000 0.467 91 T N 1.052 116.006 114.554 0.666 0.000 3.041 91 T HA 0.447 5.297 4.350 0.835 0.000 0.321 91 T C -2.509 172.338 174.700 0.244 0.000 1.184 91 T CA -1.411 61.000 62.100 0.518 0.000 1.050 91 T CB 1.899 71.084 68.868 0.528 0.000 1.159 91 T HN 0.537 nan 8.240 nan 0.000 0.469 92 P HA 0.136 nan 4.420 nan 0.000 0.225 92 P C 0.341 177.474 177.300 -0.279 0.000 1.148 92 P CA 0.214 62.922 63.100 -0.653 0.000 0.779 92 P CB -0.150 31.333 31.700 -0.362 0.000 0.780 93 A N 0.915 123.757 122.820 0.037 0.000 2.454 93 A HA 0.149 4.970 4.320 0.835 0.000 0.260 93 A C 1.191 178.849 177.584 0.123 0.000 1.106 93 A CA -0.354 51.752 52.037 0.116 0.000 0.780 93 A CB 0.004 19.170 19.000 0.277 0.000 1.044 93 A HN 0.082 nan 8.150 nan 0.000 0.498 94 R N 1.436 121.983 120.500 0.079 0.000 2.310 94 R HA 0.120 4.961 4.340 0.835 0.000 0.202 94 R C 0.296 176.669 176.300 0.122 0.000 0.933 94 R CA 0.846 57.005 56.100 0.098 0.000 1.054 94 R CB -0.105 30.233 30.300 0.062 0.000 0.985 94 R HN 0.768 nan 8.270 nan 0.000 0.489 95 S N -0.956 114.799 115.700 0.090 0.000 2.596 95 S HA 0.154 5.124 4.470 0.835 0.000 0.270 95 S C 0.272 174.692 174.600 -0.300 0.000 1.155 95 S CA -0.990 57.211 58.200 0.001 0.000 0.827 95 S CB 1.394 64.582 63.200 -0.020 0.000 1.130 95 S HN 0.039 nan 8.310 nan 0.000 0.467 96 L N 1.050 121.853 121.223 -0.700 0.000 2.187 96 L HA 0.094 4.935 4.340 0.835 0.000 0.213 96 L C 2.030 178.707 176.870 -0.321 0.000 1.100 96 L CA 2.123 56.403 54.840 -0.933 0.000 0.765 96 L CB -0.952 40.644 42.059 -0.772 0.000 0.904 96 L HN 0.833 nan 8.230 nan 0.000 0.437 97 E N 0.477 120.559 120.200 -0.197 0.000 2.028 97 E HA -0.231 4.620 4.350 0.835 0.000 0.191 97 E C 2.096 178.654 176.600 -0.069 0.000 0.988 97 E CA 1.761 58.095 56.400 -0.110 0.000 0.799 97 E CB -0.395 29.259 29.700 -0.077 0.000 0.755 97 E HN 0.816 nan 8.360 nan 0.000 0.447 98 E N 0.338 120.515 120.200 -0.039 0.000 2.274 98 E HA -0.154 4.696 4.350 0.835 0.000 0.194 98 E C 0.207 176.844 176.600 0.062 0.000 0.996 98 E CA -0.066 56.336 56.400 0.004 0.000 0.840 98 E CB -0.428 29.282 29.700 0.015 0.000 0.772 98 E HN 0.164 nan 8.360 nan 0.000 0.491 99 F N 3.174 123.047 119.950 -0.129 0.000 2.390 99 F HA -0.055 4.972 4.527 0.832 0.000 0.339 99 F C 0.299 176.122 175.800 0.037 0.000 1.161 99 F CA -0.024 57.939 58.000 -0.061 0.000 0.940 99 F CB -0.245 38.617 39.000 -0.229 0.000 1.022 99 F HN -0.081 nan 8.300 nan 0.000 0.572 100 N N 3.094 121.780 118.700 -0.023 0.000 2.159 100 N HA 0.060 5.301 4.740 0.835 0.000 0.217 100 N C -1.006 174.453 175.510 -0.085 0.000 1.223 100 N CA 0.128 53.129 53.050 -0.082 0.000 0.896 100 N CB 0.516 38.984 38.487 -0.030 0.000 1.064 100 N HN 0.519 nan 8.380 nan 0.000 0.518 101 D N 0.228 120.610 120.400 -0.029 0.000 2.947 101 D HA 0.291 5.432 4.640 0.835 0.000 0.224 101 D C -0.909 175.444 176.300 0.088 0.000 1.230 101 D CA -0.227 53.736 54.000 -0.062 0.000 0.871 101 D CB 3.394 44.208 40.800 0.023 0.000 1.671 101 D HN -0.323 nan 8.370 nan 0.000 0.507 102 V N 2.633 122.434 119.914 -0.189 0.000 2.483 102 V HA 0.366 4.987 4.120 0.835 0.000 0.297 102 V C -1.196 174.661 176.094 -0.395 0.000 1.027 102 V CA -0.667 61.581 62.300 -0.087 0.000 0.855 102 V CB 1.101 32.876 31.823 -0.080 0.000 0.995 102 V HN 0.399 nan 8.190 nan 0.000 0.424 103 Y N 4.737 124.784 120.300 -0.421 0.000 2.364 103 Y HA 0.710 5.760 4.550 0.833 0.000 0.340 103 Y C -0.063 175.504 175.900 -0.554 0.000 0.975 103 Y CA -0.897 56.842 58.100 -0.600 0.000 1.089 103 Y CB 1.807 39.611 38.460 -1.093 0.000 1.192 103 Y HN 0.430 nan 8.280 nan 0.000 0.454 104 L N 4.234 125.327 121.223 -0.216 0.000 2.322 104 L HA 0.755 5.596 4.340 0.835 0.000 0.281 104 L C -1.025 175.780 176.870 -0.109 0.000 1.014 104 L CA -1.091 53.649 54.840 -0.168 0.000 0.815 104 L CB 1.580 43.571 42.059 -0.114 0.000 1.247 104 L HN 0.304 nan 8.230 nan 0.000 0.421 105 V N 1.366 121.215 119.914 -0.108 0.000 2.487 105 V HA 0.756 5.377 4.120 0.835 0.000 0.298 105 V C 0.158 176.222 176.094 -0.051 0.000 1.028 105 V CA -0.366 61.888 62.300 -0.077 0.000 0.860 105 V CB 1.642 33.403 31.823 -0.104 0.000 0.991 105 V HN 0.960 nan 8.190 nan 0.000 0.427 106 T N 0.374 114.908 114.554 -0.034 0.000 2.618 106 T HA 0.517 5.368 4.350 0.835 0.000 0.293 106 T C -0.445 174.248 174.700 -0.011 0.000 1.093 106 T CA -0.801 61.254 62.100 -0.075 0.000 1.061 106 T CB 1.152 69.985 68.868 -0.060 0.000 1.498 106 T HN 0.605 nan 8.240 nan 0.000 0.494 107 H N -0.441 118.650 119.070 0.034 0.000 2.629 107 H HA 0.517 5.577 4.556 0.839 0.000 0.357 107 H C -0.369 174.977 175.328 0.031 0.000 1.121 107 H CA -0.835 55.233 56.048 0.033 0.000 1.406 107 H CB 0.822 30.600 29.762 0.026 0.000 1.456 107 H HN 0.333 nan 8.280 nan 0.000 0.579 108 L N 2.577 123.909 121.223 0.181 0.000 2.331 108 L HA -0.003 4.838 4.340 0.835 0.000 0.278 108 L C 0.416 177.338 176.870 0.087 0.000 1.106 108 L CA 0.069 54.973 54.840 0.107 0.000 0.824 108 L CB 0.791 42.903 42.059 0.089 0.000 1.142 108 L HN 0.739 nan 8.230 nan 0.000 0.443 109 M N 2.490 122.130 119.600 0.068 0.000 2.351 109 M HA 0.343 5.323 4.480 0.835 0.000 0.250 109 M C 1.343 177.665 176.300 0.037 0.000 1.145 109 M CA 1.408 56.738 55.300 0.050 0.000 1.192 109 M CB -1.008 31.616 32.600 0.040 0.000 1.267 109 M HN 0.811 nan 8.290 nan 0.000 0.467 110 G N -1.174 107.647 108.800 0.034 0.000 3.826 110 G HA2 0.234 4.695 3.960 0.835 0.000 0.194 110 G HA3 0.234 4.695 3.960 0.835 0.000 0.194 110 G C -0.041 174.875 174.900 0.028 0.000 2.087 110 G CA 0.459 45.578 45.100 0.031 0.000 1.230 110 G HN 0.877 nan 8.290 nan 0.000 0.393 111 A N -1.103 121.731 122.820 0.024 0.000 3.251 111 A HA 0.727 5.548 4.320 0.835 0.000 0.303 111 A C -1.682 175.909 177.584 0.012 0.000 1.144 111 A CA 0.587 52.637 52.037 0.021 0.000 0.606 111 A CB 0.342 19.358 19.000 0.027 0.000 1.494 111 A HN 0.394 nan 8.150 nan 0.000 0.653 112 D N -1.359 119.048 120.400 0.011 0.000 2.808 112 D HA 0.755 5.896 4.640 0.835 0.000 0.249 112 D C -0.480 175.817 176.300 -0.005 0.000 1.151 112 D CA -0.174 53.824 54.000 -0.003 0.000 1.089 112 D CB 0.517 41.318 40.800 0.002 0.000 1.295 112 D HN 0.441 nan 8.370 nan 0.000 0.631 123 T N -0.747 113.782 114.554 -0.041 0.000 2.903 123 T HA 0.004 4.855 4.350 0.835 0.000 0.314 123 T C 0.684 175.463 174.700 0.133 0.000 1.078 123 T CA 0.587 62.712 62.100 0.042 0.000 1.114 123 T CB 1.063 69.958 68.868 0.044 0.000 0.987 123 T HN 0.856 nan 8.240 nan 0.000 0.548 124 D N 0.359 120.836 120.400 0.130 0.000 2.190 124 D HA -0.157 4.984 4.640 0.835 0.000 0.200 124 D C 1.693 178.098 176.300 0.175 0.000 0.992 124 D CA 1.187 55.293 54.000 0.175 0.000 0.854 124 D CB -0.015 40.882 40.800 0.162 0.000 0.936 124 D HN 0.683 nan 8.370 nan 0.000 0.462 125 D N -1.390 119.113 120.400 0.172 0.000 2.144 125 D HA -0.155 4.986 4.640 0.835 0.000 0.200 125 D C 1.813 178.276 176.300 0.273 0.000 0.978 125 D CA 1.070 55.192 54.000 0.204 0.000 0.833 125 D CB -0.041 40.868 40.800 0.181 0.000 0.961 125 D HN 0.406 nan 8.370 nan 0.000 0.470 126 H N -0.625 118.530 119.070 0.141 0.000 2.293 126 H HA -0.090 4.967 4.556 0.836 0.000 0.300 126 H C 2.221 177.646 175.328 0.161 0.000 1.082 126 H CA 1.566 57.705 56.048 0.152 0.000 1.308 126 H CB 0.052 29.880 29.762 0.110 0.000 1.375 126 H HN 0.072 nan 8.280 nan 0.000 0.495 127 V N 1.302 121.388 119.914 0.286 0.000 2.282 127 V HA -0.317 4.304 4.120 0.835 0.000 0.249 127 V C 2.415 178.692 176.094 0.305 0.000 1.057 127 V CA 1.887 64.339 62.300 0.253 0.000 1.032 127 V CB -0.745 31.233 31.823 0.259 0.000 0.645 127 V HN 0.437 nan 8.190 nan 0.000 0.447 128 Q N -1.099 118.874 119.800 0.288 0.000 2.045 128 Q HA -0.255 4.586 4.340 0.835 0.000 0.206 128 Q C 2.197 178.354 176.000 0.262 0.000 0.991 128 Q CA 2.393 58.364 55.803 0.280 0.000 0.851 128 Q CB -0.348 28.435 28.738 0.075 0.000 0.911 128 Q HN 0.636 nan 8.270 nan 0.000 0.418 129 F N 1.113 120.978 119.950 -0.141 0.000 2.084 129 F HA -0.162 4.867 4.527 0.837 0.000 0.296 129 F C 1.848 177.542 175.800 -0.177 0.000 1.111 129 F CA 1.217 58.944 58.000 -0.457 0.000 1.224 129 F CB -0.484 38.206 39.000 -0.516 0.000 0.991 129 F HN -0.028 nan 8.300 nan 0.000 0.471 130 L N -0.103 121.023 121.223 -0.161 0.000 1.971 130 L HA -0.306 4.535 4.340 0.835 0.000 0.215 130 L C 2.527 179.306 176.870 -0.152 0.000 1.072 130 L CA 1.290 56.008 54.840 -0.203 0.000 0.758 130 L CB -1.105 40.923 42.059 -0.051 0.000 0.889 130 L HN 0.121 nan 8.230 nan 0.000 0.433 131 I N -0.871 119.717 120.570 0.030 0.000 2.208 131 I HA -0.334 4.337 4.170 0.835 0.000 0.245 131 I C 2.564 178.593 176.117 -0.146 0.000 1.097 131 I CA 1.628 62.966 61.300 0.064 0.000 1.363 131 I CB -1.370 36.823 38.000 0.322 0.000 1.051 131 I HN 0.260 nan 8.210 nan 0.000 0.413 132 Y N 2.155 122.234 120.300 -0.368 0.000 2.096 132 Y HA -0.335 4.718 4.550 0.839 0.000 0.278 132 Y C 2.759 178.373 175.900 -0.477 0.000 1.192 132 Y CA 2.203 59.870 58.100 -0.722 0.000 1.143 132 Y CB -0.458 37.697 38.460 -0.509 0.000 0.963 132 Y HN 0.307 nan 8.280 nan 0.000 0.505 133 Q N -0.390 119.112 119.800 -0.496 0.000 2.049 133 Q HA -0.124 4.717 4.340 0.835 0.000 0.198 133 Q C 2.389 178.150 176.000 -0.398 0.000 0.971 133 Q CA 1.837 57.338 55.803 -0.503 0.000 0.833 133 Q CB -0.214 28.195 28.738 -0.547 0.000 0.896 133 Q HN 0.542 nan 8.270 nan 0.000 0.434 134 I N 1.004 121.378 120.570 -0.327 0.000 2.113 134 I HA -0.352 4.319 4.170 0.835 0.000 0.242 134 I C 2.230 178.168 176.117 -0.297 0.000 1.064 134 I CA 1.446 62.587 61.300 -0.266 0.000 1.320 134 I CB -0.457 37.423 38.000 -0.200 0.000 1.028 134 I HN 0.195 nan 8.210 nan 0.000 0.406 135 L N -0.030 120.990 121.223 -0.338 0.000 2.141 135 L HA -0.167 4.674 4.340 0.835 0.000 0.209 135 L C 2.742 179.390 176.870 -0.371 0.000 1.094 135 L CA 1.080 55.722 54.840 -0.329 0.000 0.763 135 L CB -0.585 41.283 42.059 -0.319 0.000 0.908 135 L HN 0.202 nan 8.230 nan 0.000 0.437 136 R N 0.355 120.551 120.500 -0.506 0.000 2.096 136 R HA -0.127 4.714 4.340 0.835 0.000 0.235 136 R C 2.276 178.424 176.300 -0.253 0.000 1.127 136 R CA 1.416 57.286 56.100 -0.384 0.000 0.968 136 R CB -0.392 29.602 30.300 -0.511 0.000 0.861 136 R HN 0.386 nan 8.270 nan 0.000 0.440 137 G N 0.475 109.098 108.800 -0.294 0.000 2.403 137 G HA2 -0.170 4.291 3.960 0.835 0.000 0.216 137 G HA3 -0.170 4.291 3.960 0.835 0.000 0.216 137 G C 1.389 176.083 174.900 -0.343 0.000 1.154 137 G CA 0.335 45.207 45.100 -0.381 0.000 0.784 137 G HN 0.222 nan 8.290 nan 0.000 0.538 138 L N 0.046 121.060 121.223 -0.349 0.000 2.240 138 L HA 0.075 4.916 4.340 0.835 0.000 0.211 138 L C 2.679 179.253 176.870 -0.493 0.000 1.106 138 L CA 0.969 55.492 54.840 -0.529 0.000 0.793 138 L CB -0.284 41.401 42.059 -0.623 0.000 0.927 138 L HN 0.212 nan 8.230 nan 0.000 0.446 139 K N 0.259 120.501 120.400 -0.263 0.000 2.020 139 K HA -0.289 4.532 4.320 0.835 0.000 0.212 139 K C 2.282 178.856 176.600 -0.043 0.000 1.050 139 K CA 1.995 58.219 56.287 -0.105 0.000 0.929 139 K CB -0.380 32.091 32.500 -0.047 0.000 0.714 139 K HN 0.132 nan 8.250 nan 0.000 0.443 140 Y N 1.333 121.485 120.300 -0.247 0.000 2.036 140 Y HA -0.271 4.783 4.550 0.840 0.000 0.273 140 Y C 2.003 177.823 175.900 -0.133 0.000 1.135 140 Y CA 2.139 60.103 58.100 -0.227 0.000 1.106 140 Y CB -0.466 37.660 38.460 -0.556 0.000 0.976 140 Y HN 0.057 nan 8.280 nan 0.000 0.483 141 I N 0.020 120.650 120.570 0.100 0.000 2.091 141 I HA -0.508 4.163 4.170 0.835 0.000 0.240 141 I C 2.482 178.649 176.117 0.083 0.000 1.046 141 I CA 2.256 63.595 61.300 0.065 0.000 1.306 141 I CB -0.776 37.257 38.000 0.055 0.000 1.018 141 I HN 0.449 nan 8.210 nan 0.000 0.404 142 H N -0.212 118.839 119.070 -0.032 0.000 2.390 142 H HA -0.190 4.863 4.556 0.829 0.000 0.298 142 H C 2.524 177.824 175.328 -0.047 0.000 1.106 142 H CA 1.383 57.415 56.048 -0.027 0.000 1.297 142 H CB -0.133 29.624 29.762 -0.008 0.000 1.375 142 H HN 0.473 nan 8.280 nan 0.000 0.509 143 S N 0.813 116.543 115.700 0.051 0.000 2.419 143 S HA -0.079 4.892 4.470 0.835 0.000 0.233 143 S C 1.922 176.497 174.600 -0.042 0.000 1.016 143 S CA 0.757 58.946 58.200 -0.018 0.000 0.974 143 S CB -0.028 63.139 63.200 -0.055 0.000 0.786 143 S HN 0.412 nan 8.310 nan 0.000 0.492 144 A N 0.827 123.606 122.820 -0.068 0.000 2.532 144 A HA 0.337 5.158 4.320 0.835 0.000 0.273 144 A C 0.385 177.987 177.584 0.030 0.000 1.342 144 A CA 0.073 52.098 52.037 -0.021 0.000 0.929 144 A CB -0.532 18.444 19.000 -0.041 0.000 1.051 144 A HN 0.383 nan 8.150 nan 0.000 0.521 145 D N -0.837 119.574 120.400 0.018 0.000 2.882 145 D HA -0.169 4.972 4.640 0.835 0.000 0.229 145 D C -0.207 176.106 176.300 0.022 0.000 1.167 145 D CA 1.153 55.159 54.000 0.011 0.000 0.759 145 D CB -1.128 39.677 40.800 0.007 0.000 1.088 145 D HN 0.571 nan 8.370 nan 0.000 0.425 146 I N 0.552 121.137 120.570 0.025 0.000 2.437 146 I HA 0.367 5.038 4.170 0.835 0.000 0.298 146 I C 0.713 176.873 176.117 0.071 0.000 0.984 146 I CA -0.679 60.631 61.300 0.017 0.000 1.214 146 I CB 1.546 39.507 38.000 -0.065 0.000 1.365 146 I HN -0.155 nan 8.210 nan 0.000 0.469 147 I N 4.904 125.507 120.570 0.054 0.000 2.410 147 I HA 0.193 4.864 4.170 0.835 0.000 0.286 147 I C 1.099 177.283 176.117 0.111 0.000 1.009 147 I CA -0.565 60.797 61.300 0.103 0.000 1.111 147 I CB 1.410 39.459 38.000 0.082 0.000 1.262 147 I HN 0.678 nan 8.210 nan 0.000 0.443 148 H N 6.375 125.496 119.070 0.084 0.000 2.289 148 H HA -0.132 4.926 4.556 0.836 0.000 0.296 148 H C 1.611 176.937 175.328 -0.003 0.000 1.091 148 H CA 2.410 58.458 56.048 -0.001 0.000 1.274 148 H CB 0.376 30.124 29.762 -0.022 0.000 1.364 148 H HN 0.685 nan 8.280 nan 0.000 0.490 149 R N -0.693 119.944 120.500 0.228 0.000 3.603 149 R HA -0.191 4.650 4.340 0.835 0.000 0.479 149 R C -0.376 176.007 176.300 0.139 0.000 0.745 149 R CA 1.413 57.597 56.100 0.139 0.000 1.476 149 R CB -1.304 29.038 30.300 0.070 0.000 2.147 149 R HN 0.457 nan 8.270 nan 0.000 0.447 150 D N -0.104 120.434 120.400 0.229 0.000 2.785 150 D HA 0.135 5.276 4.640 0.835 0.000 0.324 150 D C -0.867 175.490 176.300 0.095 0.000 1.523 150 D CA -0.403 53.693 54.000 0.160 0.000 0.789 150 D CB 0.373 41.256 40.800 0.139 0.000 1.171 150 D HN 0.081 nan 8.370 nan 0.000 0.447 151 L N 2.272 123.510 121.223 0.026 0.000 2.601 151 L HA 0.172 5.013 4.340 0.835 0.000 0.277 151 L C 0.309 177.056 176.870 -0.205 0.000 1.219 151 L CA 1.105 55.817 54.840 -0.214 0.000 0.915 151 L CB -0.168 41.800 42.059 -0.152 0.000 1.160 151 L HN 0.286 nan 8.230 nan 0.000 0.494 152 K N 3.273 123.475 120.400 -0.329 0.000 2.615 152 K HA 0.443 5.264 4.320 0.835 0.000 0.291 152 K C -2.789 173.557 176.600 -0.424 0.000 1.017 152 K CA -1.352 54.597 56.287 -0.563 0.000 0.882 152 K CB 0.957 33.089 32.500 -0.613 0.000 1.522 152 K HN 0.047 nan 8.250 nan 0.000 0.412 153 P HA -0.158 nan 4.420 nan 0.000 0.219 153 P C 0.796 178.009 177.300 -0.145 0.000 1.146 153 P CA 1.502 64.465 63.100 -0.227 0.000 0.808 153 P CB 0.098 31.712 31.700 -0.142 0.000 0.779 154 S N -2.611 113.005 115.700 -0.139 0.000 2.605 154 S HA 0.132 5.103 4.470 0.835 0.000 0.217 154 S C 1.086 175.647 174.600 -0.064 0.000 0.958 154 S CA -0.182 57.976 58.200 -0.069 0.000 0.919 154 S CB -0.894 62.286 63.200 -0.033 0.000 0.780 154 S HN 0.129 nan 8.310 nan 0.000 0.507 155 N N 1.348 119.980 118.700 -0.113 0.000 2.238 155 N HA 0.287 5.527 4.740 0.835 0.000 0.222 155 N C -0.873 174.559 175.510 -0.131 0.000 1.133 155 N CA 0.069 53.055 53.050 -0.107 0.000 0.854 155 N CB 0.714 39.087 38.487 -0.191 0.000 1.041 155 N HN 0.412 nan 8.380 nan 0.000 0.510 156 L N 1.257 122.411 121.223 -0.116 0.000 2.388 156 L HA 0.534 5.375 4.340 0.835 0.000 0.267 156 L C -0.447 176.381 176.870 -0.070 0.000 0.995 156 L CA -0.659 54.114 54.840 -0.112 0.000 0.864 156 L CB 1.700 43.680 42.059 -0.133 0.000 1.216 156 L HN -0.105 nan 8.230 nan 0.000 0.430 157 A N 3.981 126.768 122.820 -0.055 0.000 2.260 157 A HA 0.805 5.626 4.320 0.835 0.000 0.314 157 A C -0.355 177.212 177.584 -0.029 0.000 1.257 157 A CA -0.443 51.578 52.037 -0.027 0.000 0.871 157 A CB 0.957 19.953 19.000 -0.008 0.000 1.166 157 A HN 0.383 nan 8.150 nan 0.000 0.522 158 V N 3.105 123.010 119.914 -0.016 0.000 2.715 158 V HA 0.456 5.077 4.120 0.835 0.000 0.310 158 V C 0.173 176.273 176.094 0.011 0.000 1.054 158 V CA -0.764 61.528 62.300 -0.013 0.000 0.928 158 V CB 1.691 33.509 31.823 -0.008 0.000 1.007 158 V HN 1.103 nan 8.190 nan 0.000 0.437 159 N N 1.880 120.591 118.700 0.018 0.000 2.909 159 N HA 0.306 5.547 4.740 0.835 0.000 0.326 159 N C 0.447 175.982 175.510 0.042 0.000 1.368 159 N CA -0.512 52.555 53.050 0.029 0.000 0.797 159 N CB 0.698 39.199 38.487 0.023 0.000 1.150 159 N HN 0.553 nan 8.380 nan 0.000 0.550 160 E N -1.313 118.913 120.200 0.043 0.000 2.452 160 E HA 0.136 4.987 4.350 0.835 0.000 0.197 160 E C -0.590 176.043 176.600 0.055 0.000 1.022 160 E CA -0.069 56.362 56.400 0.052 0.000 0.890 160 E CB 0.041 29.767 29.700 0.043 0.000 0.918 160 E HN 0.536 nan 8.360 nan 0.000 0.496 164 L N 2.622 123.723 121.223 -0.202 0.000 2.357 164 L HA 0.563 5.404 4.340 0.835 0.000 0.273 164 L C -0.941 175.852 176.870 -0.128 0.000 1.080 164 L CA -0.016 54.718 54.840 -0.176 0.000 0.803 164 L CB 0.643 42.550 42.059 -0.253 0.000 1.174 164 L HN 0.405 nan 8.230 nan 0.000 0.443 165 K N 4.606 124.950 120.400 -0.093 0.000 2.501 165 K HA 0.484 5.305 4.320 0.835 0.000 0.252 165 K C -1.352 175.199 176.600 -0.082 0.000 0.934 165 K CA -0.534 55.711 56.287 -0.070 0.000 0.797 165 K CB 2.065 34.551 32.500 -0.023 0.000 1.270 165 K HN 0.457 nan 8.250 nan 0.000 0.431 166 I N 4.597 125.111 120.570 -0.092 0.000 2.416 166 I HA 0.149 4.820 4.170 0.835 0.000 0.288 166 I C -0.119 175.975 176.117 -0.039 0.000 1.051 166 I CA -0.471 60.769 61.300 -0.101 0.000 1.375 166 I CB 0.395 38.323 38.000 -0.120 0.000 1.407 166 I HN 0.312 nan 8.210 nan 0.000 0.516 167 L N 5.787 126.995 121.223 -0.025 0.000 2.350 167 L HA 0.188 5.029 4.340 0.835 0.000 0.275 167 L C 1.312 178.233 176.870 0.086 0.000 1.099 167 L CA -0.698 54.154 54.840 0.021 0.000 0.808 167 L CB 0.864 42.937 42.059 0.023 0.000 1.149 167 L HN 0.650 nan 8.230 nan 0.000 0.442 168 D N 1.848 122.232 120.400 -0.027 0.000 2.116 168 D HA -0.208 4.933 4.640 0.835 0.000 0.193 168 D C 0.123 176.062 176.300 -0.601 0.000 0.998 168 D CA 1.776 55.579 54.000 -0.329 0.000 0.836 168 D CB -0.077 40.540 40.800 -0.305 0.000 0.951 168 D HN 0.211 nan 8.370 nan 0.000 0.449 169 F N -1.303 118.665 119.950 0.030 0.000 2.613 169 F HA 0.600 5.628 4.527 0.835 0.000 0.310 169 F C 1.186 176.971 175.800 -0.024 0.000 1.085 169 F CA -0.817 57.172 58.000 -0.019 0.000 0.945 169 F CB 2.053 40.990 39.000 -0.105 0.000 1.298 169 F HN -0.006 nan 8.300 nan 0.000 0.455 170 G N 0.630 109.525 108.800 0.158 0.000 2.735 170 G HA2 0.549 5.010 3.960 0.835 0.000 0.192 170 G HA3 0.549 5.010 3.960 0.835 0.000 0.192 170 G C -1.357 173.569 174.900 0.044 0.000 1.547 170 G CA -0.152 44.988 45.100 0.067 0.000 1.080 170 G HN 0.357 nan 8.290 nan 0.000 0.569 171 L N -1.563 119.673 121.223 0.022 0.000 2.409 171 L HA 0.842 5.683 4.340 0.835 0.000 0.255 171 L C 0.081 176.953 176.870 0.003 0.000 1.027 171 L CA -0.851 53.993 54.840 0.007 0.000 0.834 171 L CB 1.513 43.582 42.059 0.016 0.000 1.426 171 L HN 0.896 nan 8.230 nan 0.000 0.411 183 V N 2.170 121.638 119.914 -0.742 0.000 2.385 183 V HA 0.912 5.533 4.120 0.835 0.000 0.269 183 V C 0.391 175.676 176.094 -1.348 0.000 1.043 183 V CA -0.025 61.765 62.300 -0.850 0.000 0.906 183 V CB 0.200 31.971 31.823 -0.087 0.000 0.995 183 V HN 1.399 nan 8.190 nan 0.000 0.467 184 A N 3.998 125.693 122.820 -1.874 0.000 2.450 184 A HA 0.425 5.246 4.320 0.835 0.000 0.255 184 A C 1.346 178.593 177.584 -0.561 0.000 1.096 184 A CA 0.403 51.672 52.037 -1.281 0.000 0.778 184 A CB 0.252 18.323 19.000 -1.548 0.000 1.031 184 A HN 1.023 nan 8.150 nan 0.000 0.494 185 T N 1.673 116.107 114.554 -0.200 0.000 2.737 185 T HA -0.232 4.619 4.350 0.835 0.000 0.269 185 T C 2.018 176.793 174.700 0.125 0.000 1.040 185 T CA 2.228 64.352 62.100 0.040 0.000 1.142 185 T CB -0.278 68.613 68.868 0.039 0.000 0.861 185 T HN 0.861 nan 8.240 nan 0.000 0.456 186 R N -0.255 120.251 120.500 0.010 0.000 2.148 186 R HA -0.063 4.778 4.340 0.835 0.000 0.227 186 R C 1.715 178.121 176.300 0.177 0.000 1.103 186 R CA 1.131 57.256 56.100 0.042 0.000 0.983 186 R CB -0.734 29.560 30.300 -0.010 0.000 0.874 186 R HN 0.352 nan 8.270 nan 0.000 0.451 187 W N 0.559 121.806 121.300 -0.088 0.000 2.436 187 W HA -0.121 5.039 4.660 0.835 0.000 0.261 187 W C 0.463 176.672 176.519 -0.517 0.000 1.222 187 W CA 0.515 57.663 57.345 -0.328 0.000 1.191 187 W CB -0.524 28.607 29.460 -0.549 0.000 1.132 187 W HN 0.252 nan 8.180 nan 0.000 0.596 188 Y N -2.297 118.194 120.300 0.320 0.000 2.666 188 Y HA 0.263 5.315 4.550 0.836 0.000 0.260 188 Y C 1.155 177.243 175.900 0.313 0.000 1.089 188 Y CA -0.849 57.415 58.100 0.274 0.000 1.246 188 Y CB -0.005 38.559 38.460 0.172 0.000 1.353 188 Y HN -0.479 nan 8.280 nan 0.000 0.558 189 R N 2.003 122.701 120.500 0.329 0.000 2.298 189 R HA 0.502 5.343 4.340 0.835 0.000 0.310 189 R C 0.219 176.533 176.300 0.023 0.000 1.068 189 R CA -0.183 56.009 56.100 0.153 0.000 0.957 189 R CB 0.973 31.253 30.300 -0.034 0.000 1.003 189 R HN 0.199 nan 8.270 nan 0.000 0.454 190 A N 6.274 129.004 122.820 -0.150 0.000 2.546 190 A HA 0.123 4.944 4.320 0.835 0.000 0.243 190 A C -1.366 175.764 177.584 -0.757 0.000 1.063 190 A CA -0.974 50.572 52.037 -0.819 0.000 0.757 190 A CB 0.081 18.832 19.000 -0.415 0.000 0.991 190 A HN 0.465 nan 8.150 nan 0.000 0.503 191 P HA -0.279 nan 4.420 nan 0.000 0.214 191 P C 1.585 178.231 177.300 -1.089 0.000 1.169 191 P CA 1.805 64.285 63.100 -1.034 0.000 0.908 191 P CB -0.048 30.967 31.700 -1.141 0.000 0.791 192 E N -0.135 119.508 120.200 -0.929 0.000 2.136 192 E HA -0.239 4.612 4.350 0.835 0.000 0.208 192 E C 1.736 178.066 176.600 -0.449 0.000 1.035 192 E CA 1.614 57.645 56.400 -0.615 0.000 0.838 192 E CB -1.399 28.199 29.700 -0.169 0.000 0.748 192 E HN 0.216 nan 8.360 nan 0.000 0.459 193 I N 0.605 120.928 120.570 -0.412 0.000 3.735 193 I HA 0.077 4.748 4.170 0.835 0.000 0.310 193 I C 1.897 177.819 176.117 -0.325 0.000 1.270 193 I CA 0.302 61.367 61.300 -0.391 0.000 1.207 193 I CB -0.064 37.679 38.000 -0.428 0.000 1.013 193 I HN 0.289 nan 8.210 nan 0.000 0.452 194 M N -0.721 118.652 119.600 -0.379 0.000 2.564 194 M HA 0.143 5.124 4.480 0.835 0.000 0.254 194 M C 0.386 176.536 176.300 -0.251 0.000 1.299 194 M CA 0.771 55.879 55.300 -0.321 0.000 1.143 194 M CB 0.570 32.895 32.600 -0.458 0.000 1.427 194 M HN 0.014 nan 8.290 nan 0.000 0.538 195 L N 0.851 121.838 121.223 -0.393 0.000 2.818 195 L HA 0.282 5.123 4.340 0.835 0.000 0.243 195 L C 0.575 177.365 176.870 -0.135 0.000 1.185 195 L CA -0.102 54.579 54.840 -0.265 0.000 0.988 195 L CB -0.400 41.385 42.059 -0.456 0.000 1.292 195 L HN 0.480 nan 8.230 nan 0.000 0.519 196 N N 0.988 119.594 118.700 -0.157 0.000 2.685 196 N HA -0.254 4.987 4.740 0.835 0.000 0.251 196 N C 0.879 176.436 175.510 0.078 0.000 1.020 196 N CA 0.854 53.866 53.050 -0.063 0.000 0.762 196 N CB -0.210 38.264 38.487 -0.023 0.000 0.958 196 N HN 0.718 nan 8.380 nan 0.000 0.539 197 W N 0.624 121.892 121.300 -0.054 0.000 2.812 197 W HA 0.274 5.435 4.660 0.835 0.000 0.263 197 W C 0.477 176.983 176.519 -0.021 0.000 1.284 197 W CA 0.233 57.558 57.345 -0.034 0.000 1.430 197 W CB -0.313 29.125 29.460 -0.038 0.000 1.088 197 W HN 0.210 nan 8.180 nan 0.000 0.623 198 M N 0.940 120.791 119.600 0.418 0.000 2.578 198 M HA 0.343 5.324 4.480 0.835 0.000 0.276 198 M C -0.024 176.374 176.300 0.162 0.000 1.245 198 M CA -1.028 54.410 55.300 0.230 0.000 0.871 198 M CB 1.585 34.277 32.600 0.153 0.000 1.722 198 M HN 0.143 nan 8.290 nan 0.000 0.473 199 H N 1.794 120.954 119.070 0.151 0.000 3.195 199 H HA 0.070 5.126 4.556 0.834 0.000 0.302 199 H C -1.915 173.507 175.328 0.157 0.000 0.950 199 H CA 0.590 56.718 56.048 0.132 0.000 1.398 199 H CB -0.235 29.558 29.762 0.051 0.000 1.377 199 H HN 0.769 nan 8.280 nan 0.000 0.572 200 Y N 3.602 123.917 120.300 0.025 0.000 2.528 200 Y HA 0.476 5.527 4.550 0.833 0.000 0.335 200 Y C -0.651 175.271 175.900 0.037 0.000 1.093 200 Y CA -1.242 56.835 58.100 -0.038 0.000 1.134 200 Y CB 1.321 39.752 38.460 -0.047 0.000 1.253 200 Y HN 0.845 nan 8.280 nan 0.000 0.478 201 N N 0.775 119.403 118.700 -0.120 0.000 3.278 201 N HA 0.172 5.413 4.740 0.835 0.000 0.307 201 N C -0.131 175.311 175.510 -0.114 0.000 1.551 201 N CA -0.884 52.048 53.050 -0.196 0.000 0.794 201 N CB 1.240 39.687 38.487 -0.067 0.000 1.770 201 N HN 0.787 nan 8.380 nan 0.000 0.612 202 Q N -0.168 119.513 119.800 -0.198 0.000 2.308 202 Q HA -0.120 4.721 4.340 0.835 0.000 0.209 202 Q C 1.336 177.201 176.000 -0.225 0.000 0.985 202 Q CA 2.247 57.808 55.803 -0.403 0.000 0.881 202 Q CB -0.405 27.924 28.738 -0.683 0.000 0.917 202 Q HN 0.791 nan 8.270 nan 0.000 0.443 203 T N -2.314 112.224 114.554 -0.027 0.000 3.361 203 T HA 0.060 4.911 4.350 0.835 0.000 0.251 203 T C 1.551 176.347 174.700 0.160 0.000 1.131 203 T CA 0.470 62.633 62.100 0.105 0.000 1.001 203 T CB -0.304 68.630 68.868 0.110 0.000 1.003 203 T HN 0.235 nan 8.240 nan 0.000 0.558 204 V N -1.343 118.661 119.914 0.150 0.000 2.809 204 V HA -0.006 4.615 4.120 0.835 0.000 0.256 204 V C 1.886 178.121 176.094 0.234 0.000 1.080 204 V CA 1.352 63.758 62.300 0.176 0.000 1.102 204 V CB -0.523 31.391 31.823 0.152 0.000 0.705 204 V HN 0.257 nan 8.190 nan 0.000 0.475 205 D N 0.655 121.200 120.400 0.242 0.000 2.234 205 D HA 0.053 5.194 4.640 0.835 0.000 0.205 205 D C 2.153 178.579 176.300 0.211 0.000 0.962 205 D CA 1.040 55.183 54.000 0.238 0.000 0.855 205 D CB 0.049 41.040 40.800 0.319 0.000 0.951 205 D HN 0.427 nan 8.370 nan 0.000 0.500 206 I N 0.086 120.800 120.570 0.241 0.000 2.353 206 I HA -0.174 4.497 4.170 0.835 0.000 0.248 206 I C 2.387 178.634 176.117 0.217 0.000 1.119 206 I CA 0.541 61.957 61.300 0.194 0.000 1.417 206 I CB -0.880 37.234 38.000 0.190 0.000 1.078 206 I HN 0.250 nan 8.210 nan 0.000 0.421 207 W N 2.436 123.799 121.300 0.105 0.000 2.321 207 W HA -0.251 4.909 4.660 0.833 0.000 0.306 207 W C 2.431 179.036 176.519 0.143 0.000 1.217 207 W CA 1.905 59.323 57.345 0.122 0.000 1.257 207 W CB -0.110 29.411 29.460 0.102 0.000 1.145 207 W HN 0.111 nan 8.180 nan 0.000 0.509 208 S N 0.474 116.345 115.700 0.285 0.000 2.368 208 S HA -0.162 4.809 4.470 0.835 0.000 0.224 208 S C 1.819 176.471 174.600 0.086 0.000 1.029 208 S CA 1.437 59.763 58.200 0.210 0.000 0.988 208 S CB -0.700 62.613 63.200 0.190 0.000 0.838 208 S HN 0.108 nan 8.310 nan 0.000 0.462 209 V N 1.904 121.845 119.914 0.046 0.000 2.343 209 V HA -0.146 4.474 4.120 0.835 0.000 0.247 209 V C 2.642 178.718 176.094 -0.030 0.000 1.051 209 V CA 1.918 64.217 62.300 -0.001 0.000 1.036 209 V CB -1.521 30.303 31.823 0.003 0.000 0.654 209 V HN 0.583 nan 8.190 nan 0.000 0.451 210 G N -0.989 107.772 108.800 -0.065 0.000 2.476 210 G HA2 -0.319 4.142 3.960 0.835 0.000 0.218 210 G HA3 -0.319 4.142 3.960 0.835 0.000 0.218 210 G C 1.702 176.482 174.900 -0.201 0.000 1.164 210 G CA 1.517 46.519 45.100 -0.164 0.000 0.768 210 G HN 0.556 nan 8.290 nan 0.000 0.560 211 C N -0.074 119.125 119.300 -0.168 0.000 2.432 211 C HA 0.193 5.153 4.460 0.835 0.000 0.280 211 C C 2.793 177.806 174.990 0.039 0.000 1.353 211 C CA 0.169 59.123 59.018 -0.106 0.000 1.766 211 C CB -0.917 26.837 27.740 0.025 0.000 1.924 211 C HN 0.459 nan 8.230 nan 0.000 0.509 212 I N 0.129 120.741 120.570 0.070 0.000 2.235 212 I HA -0.186 4.485 4.170 0.835 0.000 0.241 212 I C 2.621 178.735 176.117 -0.005 0.000 1.085 212 I CA 1.328 62.666 61.300 0.062 0.000 1.378 212 I CB -0.373 37.621 38.000 -0.010 0.000 1.076 212 I HN 0.257 nan 8.210 nan 0.000 0.415 213 M N 0.544 120.116 119.600 -0.047 0.000 2.144 213 M HA -0.256 4.724 4.480 0.835 0.000 0.260 213 M C 2.252 178.468 176.300 -0.141 0.000 1.067 213 M CA 2.247 57.502 55.300 -0.074 0.000 1.095 213 M CB -0.112 32.428 32.600 -0.101 0.000 1.365 213 M HN 0.293 nan 8.290 nan 0.000 0.406 214 A N -0.686 122.010 122.820 -0.205 0.000 2.014 214 A HA -0.181 4.640 4.320 0.835 0.000 0.218 214 A C 1.880 179.414 177.584 -0.084 0.000 1.163 214 A CA 1.763 53.652 52.037 -0.248 0.000 0.652 214 A CB -0.677 18.165 19.000 -0.264 0.000 0.808 214 A HN 0.689 nan 8.150 nan 0.000 0.449 215 E N 0.005 120.170 120.200 -0.059 0.000 2.072 215 E HA -0.096 4.755 4.350 0.835 0.000 0.190 215 E C 1.847 178.446 176.600 -0.003 0.000 0.982 215 E CA 0.854 57.242 56.400 -0.021 0.000 0.803 215 E CB -0.190 29.534 29.700 0.039 0.000 0.755 215 E HN 0.628 nan 8.360 nan 0.000 0.453 216 L N 0.551 121.777 121.223 0.004 0.000 2.131 216 L HA -0.200 4.641 4.340 0.835 0.000 0.210 216 L C 2.416 179.299 176.870 0.020 0.000 1.092 216 L CA 0.795 55.649 54.840 0.024 0.000 0.759 216 L CB -0.382 41.704 42.059 0.045 0.000 0.903 216 L HN 0.239 nan 8.230 nan 0.000 0.435 217 L N -0.712 120.509 121.223 -0.003 0.000 2.068 217 L HA -0.111 4.730 4.340 0.835 0.000 0.204 217 L C 2.744 179.629 176.870 0.026 0.000 1.076 217 L CA 1.788 56.631 54.840 0.006 0.000 0.753 217 L CB -0.650 41.379 42.059 -0.051 0.000 0.910 217 L HN 0.397 nan 8.230 nan 0.000 0.439 218 T N -4.383 110.189 114.554 0.030 0.000 3.040 218 T HA 0.215 5.066 4.350 0.835 0.000 0.252 218 T C 1.557 176.249 174.700 -0.014 0.000 1.064 218 T CA 0.639 62.750 62.100 0.018 0.000 1.110 218 T CB 0.675 69.551 68.868 0.014 0.000 0.921 218 T HN 0.439 nan 8.240 nan 0.000 0.480 219 G N 1.700 110.492 108.800 -0.014 0.000 2.199 219 G HA2 -0.228 4.232 3.960 0.835 0.000 0.254 219 G HA3 -0.228 4.232 3.960 0.835 0.000 0.254 219 G C 0.131 175.007 174.900 -0.040 0.000 0.982 219 G CA 0.028 45.117 45.100 -0.019 0.000 0.632 219 G HN 0.752 nan 8.290 nan 0.000 0.529 220 R N 0.506 120.965 120.500 -0.069 0.000 2.599 220 R HA 0.557 5.398 4.340 0.835 0.000 0.295 220 R C -0.224 175.976 176.300 -0.166 0.000 0.963 220 R CA -0.486 55.544 56.100 -0.117 0.000 0.883 220 R CB 1.244 31.460 30.300 -0.140 0.000 1.171 220 R HN 0.113 nan 8.270 nan 0.000 0.450 221 T N 3.206 117.625 114.554 -0.225 0.000 2.905 221 T HA -0.060 4.791 4.350 0.835 0.000 0.299 221 T C 1.329 175.793 174.700 -0.394 0.000 1.024 221 T CA -0.015 61.885 62.100 -0.332 0.000 1.151 221 T CB 0.405 68.916 68.868 -0.595 0.000 0.987 221 T HN 0.390 nan 8.240 nan 0.000 0.535 222 L N 3.072 124.028 121.223 -0.446 0.000 2.044 222 L HA 0.214 5.055 4.340 0.835 0.000 0.205 222 L C 0.560 176.987 176.870 -0.738 0.000 1.075 222 L CA 1.758 56.205 54.840 -0.654 0.000 0.747 222 L CB -0.220 41.333 42.059 -0.843 0.000 0.903 222 L HN 0.604 nan 8.230 nan 0.000 0.435 223 F N 1.502 121.265 119.950 -0.313 0.000 2.532 223 F HA 0.421 5.448 4.527 0.834 0.000 0.313 223 F C -1.961 173.557 175.800 -0.471 0.000 1.301 223 F CA -2.928 54.906 58.000 -0.277 0.000 1.154 223 F CB -0.275 38.654 39.000 -0.119 0.000 1.335 223 F HN 0.076 nan 8.300 nan 0.000 0.542 224 P HA 0.070 nan 4.420 nan 0.000 0.232 224 P C 0.735 177.744 177.300 -0.485 0.000 1.738 224 P CA 0.341 62.816 63.100 -1.041 0.000 0.948 224 P CB -0.013 31.196 31.700 -0.818 0.000 1.943 225 G N 0.890 109.597 108.800 -0.156 0.000 2.544 225 G HA2 0.188 4.648 3.960 0.835 0.000 0.242 225 G HA3 0.188 4.648 3.960 0.835 0.000 0.242 225 G C 1.081 176.151 174.900 0.284 0.000 1.247 225 G CA -0.134 45.031 45.100 0.108 0.000 0.840 225 G HN 0.302 nan 8.290 nan 0.000 0.578 226 T N -2.274 112.390 114.554 0.184 0.000 3.086 226 T HA 0.324 5.175 4.350 0.835 0.000 0.250 226 T C 0.291 175.082 174.700 0.152 0.000 1.074 226 T CA 0.594 62.804 62.100 0.184 0.000 0.988 226 T CB -0.320 68.622 68.868 0.123 0.000 0.988 226 T HN 0.847 nan 8.240 nan 0.000 0.530 227 D N -1.750 118.744 120.400 0.156 0.000 2.896 227 D HA 0.098 5.239 4.640 0.835 0.000 0.326 227 D C 0.001 176.411 176.300 0.183 0.000 1.348 227 D CA -0.736 53.365 54.000 0.168 0.000 0.746 227 D CB -0.192 40.673 40.800 0.108 0.000 1.307 227 D HN -0.119 nan 8.370 nan 0.000 0.447 228 H N -0.609 118.451 119.070 -0.016 0.000 2.387 228 H HA 0.032 5.089 4.556 0.834 0.000 0.299 228 H C 1.589 176.874 175.328 -0.072 0.000 1.099 228 H CA 1.666 57.679 56.048 -0.059 0.000 1.315 228 H CB -0.057 29.648 29.762 -0.095 0.000 1.380 228 H HN 0.335 nan 8.280 nan 0.000 0.513 229 I N 0.127 120.734 120.570 0.061 0.000 2.233 229 I HA -0.173 4.498 4.170 0.835 0.000 0.243 229 I C 2.093 178.256 176.117 0.077 0.000 1.093 229 I CA 1.260 62.574 61.300 0.023 0.000 1.380 229 I CB -0.930 37.075 38.000 0.007 0.000 1.067 229 I HN 0.230 nan 8.210 nan 0.000 0.413 230 D N 0.334 120.778 120.400 0.074 0.000 2.117 230 D HA -0.260 4.881 4.640 0.835 0.000 0.197 230 D C 2.158 178.488 176.300 0.049 0.000 0.987 230 D CA 1.281 55.323 54.000 0.069 0.000 0.829 230 D CB 0.137 40.980 40.800 0.073 0.000 0.961 230 D HN 0.135 nan 8.370 nan 0.000 0.460 231 Q N -0.239 119.582 119.800 0.034 0.000 2.030 231 Q HA -0.131 4.710 4.340 0.835 0.000 0.204 231 Q C 2.035 177.996 176.000 -0.065 0.000 0.986 231 Q CA 1.265 57.064 55.803 -0.007 0.000 0.843 231 Q CB -0.666 28.045 28.738 -0.045 0.000 0.904 231 Q HN 0.395 nan 8.270 nan 0.000 0.420 232 L N 0.621 121.811 121.223 -0.056 0.000 2.083 232 L HA -0.128 4.713 4.340 0.835 0.000 0.209 232 L C 2.134 179.024 176.870 0.034 0.000 1.083 232 L CA 1.995 56.815 54.840 -0.032 0.000 0.752 232 L CB -0.600 41.489 42.059 0.049 0.000 0.899 232 L HN 0.239 nan 8.230 nan 0.000 0.433 233 K N -0.741 119.699 120.400 0.066 0.000 2.063 233 K HA -0.178 4.643 4.320 0.835 0.000 0.208 233 K C 2.057 178.677 176.600 0.034 0.000 1.048 233 K CA 1.834 58.161 56.287 0.067 0.000 0.928 233 K CB -0.195 32.350 32.500 0.075 0.000 0.713 233 K HN 0.408 nan 8.250 nan 0.000 0.442 234 L N 0.663 121.894 121.223 0.014 0.000 2.109 234 L HA -0.117 4.724 4.340 0.835 0.000 0.207 234 L C 2.325 179.173 176.870 -0.036 0.000 1.086 234 L CA 0.792 55.668 54.840 0.061 0.000 0.760 234 L CB -0.279 41.859 42.059 0.131 0.000 0.910 234 L HN 0.209 nan 8.230 nan 0.000 0.437 235 I N -0.259 120.071 120.570 -0.400 0.000 2.226 235 I HA -0.304 4.367 4.170 0.835 0.000 0.245 235 I C 2.352 178.396 176.117 -0.120 0.000 1.100 235 I CA 1.422 62.288 61.300 -0.724 0.000 1.374 235 I CB -0.224 37.471 38.000 -0.508 0.000 1.057 235 I HN 0.255 nan 8.210 nan 0.000 0.413 236 L N 0.123 121.343 121.223 -0.006 0.000 2.131 236 L HA -0.126 4.714 4.340 0.835 0.000 0.206 236 L C 2.732 179.662 176.870 0.100 0.000 1.087 236 L CA 0.777 55.665 54.840 0.081 0.000 0.767 236 L CB -0.563 41.548 42.059 0.086 0.000 0.917 236 L HN 0.216 nan 8.230 nan 0.000 0.441 237 R N 0.488 121.041 120.500 0.088 0.000 2.134 237 R HA -0.276 4.565 4.340 0.835 0.000 0.248 237 R C 2.236 178.614 176.300 0.129 0.000 1.143 237 R CA 2.173 58.328 56.100 0.092 0.000 0.957 237 R CB -0.293 30.056 30.300 0.082 0.000 0.867 237 R HN 0.225 nan 8.270 nan 0.000 0.441 238 L N -0.105 121.241 121.223 0.206 0.000 2.168 238 L HA -0.016 4.825 4.340 0.835 0.000 0.203 238 L C 2.067 179.165 176.870 0.381 0.000 1.078 238 L CA 1.296 56.290 54.840 0.257 0.000 0.780 238 L CB 0.293 42.562 42.059 0.350 0.000 0.939 238 L HN 0.240 nan 8.230 nan 0.000 0.451 239 V N -3.053 117.073 119.914 0.352 0.000 3.565 239 V HA 0.597 5.218 4.120 0.835 0.000 0.260 239 V C 0.953 177.177 176.094 0.216 0.000 1.231 239 V CA 0.227 62.746 62.300 0.365 0.000 1.100 239 V CB -0.911 31.171 31.823 0.432 0.000 0.807 239 V HN 0.547 nan 8.190 nan 0.000 0.454 240 G N 1.290 110.189 108.800 0.165 0.000 2.705 240 G HA2 -0.019 4.442 3.960 0.835 0.000 0.686 240 G HA3 -0.019 4.442 3.960 0.835 0.000 0.686 240 G C -0.216 174.733 174.900 0.081 0.000 1.285 240 G CA -0.212 44.950 45.100 0.103 0.000 0.800 240 G HN 1.433 nan 8.290 nan 0.000 0.611 241 T N 0.232 114.812 114.554 0.044 0.000 2.900 241 T HA 0.547 5.398 4.350 0.835 0.000 0.307 241 T C -1.937 172.757 174.700 -0.011 0.000 1.065 241 T CA -0.638 61.471 62.100 0.014 0.000 1.105 241 T CB 1.112 69.970 68.868 -0.015 0.000 0.979 241 T HN 0.516 nan 8.240 nan 0.000 0.544 242 P HA 0.262 nan 4.420 nan 0.000 0.263 242 P C 0.697 177.950 177.300 -0.078 0.000 1.195 242 P CA 0.061 63.105 63.100 -0.094 0.000 0.762 242 P CB 0.082 31.649 31.700 -0.223 0.000 0.799 243 G N 2.219 110.989 108.800 -0.051 0.000 2.653 243 G HA2 0.301 4.762 3.960 0.835 0.000 0.265 243 G HA3 0.301 4.762 3.960 0.835 0.000 0.265 243 G C 1.178 176.046 174.900 -0.053 0.000 1.237 243 G CA -0.026 45.049 45.100 -0.042 0.000 0.946 243 G HN 0.474 nan 8.290 nan 0.000 0.522 244 A N -0.932 121.863 122.820 -0.041 0.000 2.024 244 A HA -0.039 4.782 4.320 0.835 0.000 0.220 244 A C 2.099 179.660 177.584 -0.039 0.000 1.164 244 A CA 1.916 53.928 52.037 -0.041 0.000 0.643 244 A CB -0.248 18.733 19.000 -0.030 0.000 0.806 244 A HN 0.493 nan 8.150 nan 0.000 0.451 245 E N -1.126 119.055 120.200 -0.032 0.000 2.299 245 E HA -0.014 4.836 4.350 0.835 0.000 0.193 245 E C 1.756 178.337 176.600 -0.032 0.000 0.998 245 E CA 0.608 56.993 56.400 -0.024 0.000 0.851 245 E CB -0.150 29.543 29.700 -0.011 0.000 0.795 245 E HN 0.561 nan 8.360 nan 0.000 0.492 246 L N -0.276 120.916 121.223 -0.052 0.000 2.286 246 L HA 0.161 5.001 4.340 0.835 0.000 0.203 246 L C 2.008 178.798 176.870 -0.133 0.000 1.068 246 L CA 0.851 55.645 54.840 -0.078 0.000 0.811 246 L CB -0.478 41.535 42.059 -0.078 0.000 0.989 246 L HN 0.025 nan 8.230 nan 0.000 0.467 247 L N -0.017 121.119 121.223 -0.145 0.000 2.137 247 L HA -0.324 4.516 4.340 0.835 0.000 0.213 247 L C 2.503 179.299 176.870 -0.123 0.000 1.085 247 L CA 1.603 56.343 54.840 -0.167 0.000 0.760 247 L CB -0.332 41.651 42.059 -0.127 0.000 0.893 247 L HN 0.320 nan 8.230 nan 0.000 0.434 248 K N -0.007 120.344 120.400 -0.081 0.000 2.152 248 K HA -0.178 4.643 4.320 0.835 0.000 0.206 248 K C 1.387 177.963 176.600 -0.040 0.000 1.048 248 K CA 1.313 57.571 56.287 -0.050 0.000 0.933 248 K CB 0.132 32.614 32.500 -0.031 0.000 0.721 248 K HN 0.255 nan 8.250 nan 0.000 0.447 249 K N 0.264 120.635 120.400 -0.049 0.000 2.397 249 K HA 0.146 4.967 4.320 0.835 0.000 0.202 249 K C -0.557 176.024 176.600 -0.032 0.000 1.022 249 K CA -0.166 56.115 56.287 -0.009 0.000 1.141 249 K CB 0.681 33.199 32.500 0.029 0.000 0.857 249 K HN 0.005 nan 8.250 nan 0.000 0.514 250 I N 1.223 121.733 120.570 -0.099 0.000 2.312 250 I HA 0.028 4.699 4.170 0.835 0.000 0.291 250 I C 1.310 177.409 176.117 -0.030 0.000 1.031 250 I CA 0.221 61.447 61.300 -0.122 0.000 1.293 250 I CB 1.235 39.067 38.000 -0.280 0.000 1.403 250 I HN -0.011 nan 8.210 nan 0.000 0.484 251 S N 4.108 119.826 115.700 0.030 0.000 2.478 251 S HA -0.024 4.947 4.470 0.835 0.000 0.222 251 S C 1.025 175.652 174.600 0.045 0.000 1.008 251 S CA 0.155 58.383 58.200 0.046 0.000 0.928 251 S CB 0.171 63.415 63.200 0.074 0.000 0.781 251 S HN 0.731 nan 8.310 nan 0.000 0.518 252 S N 1.173 116.908 115.700 0.059 0.000 2.474 252 S HA 0.243 5.214 4.470 0.835 0.000 0.276 252 S C 0.843 175.469 174.600 0.043 0.000 1.227 252 S CA -0.372 57.866 58.200 0.062 0.000 1.050 252 S CB 1.207 64.467 63.200 0.099 0.000 0.939 252 S HN 0.409 nan 8.310 nan 0.000 0.490 253 E N 4.144 124.365 120.200 0.036 0.000 2.118 253 E HA -0.116 4.735 4.350 0.835 0.000 0.195 253 E C 1.910 178.536 176.600 0.043 0.000 0.992 253 E CA 1.924 58.342 56.400 0.029 0.000 0.804 253 E CB -0.479 29.236 29.700 0.025 0.000 0.741 253 E HN 0.664 nan 8.360 nan 0.000 0.458 254 S N -1.276 114.459 115.700 0.057 0.000 2.355 254 S HA -0.049 4.922 4.470 0.835 0.000 0.222 254 S C 1.890 176.562 174.600 0.119 0.000 1.031 254 S CA 1.209 59.455 58.200 0.075 0.000 0.993 254 S CB -0.376 62.862 63.200 0.063 0.000 0.859 254 S HN 0.467 nan 8.310 nan 0.000 0.453 255 A N 1.093 123.992 122.820 0.132 0.000 1.975 255 A HA 0.134 4.955 4.320 0.835 0.000 0.215 255 A C 2.144 179.797 177.584 0.115 0.000 1.170 255 A CA 0.593 52.751 52.037 0.200 0.000 0.656 255 A CB -0.398 18.767 19.000 0.275 0.000 0.821 255 A HN 0.454 nan 8.150 nan 0.000 0.449 256 R N -0.140 120.373 120.500 0.022 0.000 2.082 256 R HA -0.152 4.689 4.340 0.835 0.000 0.234 256 R C 2.026 178.317 176.300 -0.014 0.000 1.136 256 R CA 1.507 57.579 56.100 -0.046 0.000 0.935 256 R CB -0.437 29.835 30.300 -0.047 0.000 0.842 256 R HN 0.513 nan 8.270 nan 0.000 0.430 257 N N 0.240 118.954 118.700 0.023 0.000 2.058 257 N HA -0.278 4.963 4.740 0.835 0.000 0.200 257 N C 1.681 177.218 175.510 0.045 0.000 1.033 257 N CA 1.866 54.936 53.050 0.034 0.000 0.880 257 N CB -0.636 37.887 38.487 0.060 0.000 1.069 257 N HN 0.241 nan 8.380 nan 0.000 0.461 258 Y N 1.418 121.727 120.300 0.015 0.000 2.114 258 Y HA -0.131 4.920 4.550 0.835 0.000 0.282 258 Y C 2.488 178.402 175.900 0.024 0.000 1.165 258 Y CA 1.507 59.627 58.100 0.034 0.000 1.148 258 Y CB -0.528 37.975 38.460 0.072 0.000 0.972 258 Y HN 0.099 nan 8.280 nan 0.000 0.504 259 I N -0.126 120.417 120.570 -0.044 0.000 2.179 259 I HA -0.351 4.320 4.170 0.835 0.000 0.242 259 I C 2.347 178.359 176.117 -0.175 0.000 1.088 259 I CA 1.743 62.967 61.300 -0.127 0.000 1.357 259 I CB -0.419 37.498 38.000 -0.139 0.000 1.051 259 I HN 0.354 nan 8.210 nan 0.000 0.409 260 Q N -0.002 119.718 119.800 -0.134 0.000 2.230 260 Q HA -0.142 4.699 4.340 0.835 0.000 0.202 260 Q C 2.350 178.282 176.000 -0.113 0.000 0.963 260 Q CA 1.739 57.477 55.803 -0.109 0.000 0.866 260 Q CB -0.001 28.689 28.738 -0.081 0.000 0.931 260 Q HN 0.597 nan 8.270 nan 0.000 0.452 261 S N 0.340 115.952 115.700 -0.146 0.000 2.371 261 S HA -0.031 4.940 4.470 0.835 0.000 0.224 261 S C 1.098 175.595 174.600 -0.173 0.000 1.029 261 S CA -0.028 58.087 58.200 -0.141 0.000 0.978 261 S CB -0.530 62.589 63.200 -0.135 0.000 0.833 261 S HN 0.189 nan 8.310 nan 0.000 0.466 262 L N 2.206 123.266 121.223 -0.273 0.000 2.536 262 L HA 0.038 4.879 4.340 0.835 0.000 0.294 262 L C 0.473 177.272 176.870 -0.119 0.000 1.257 262 L CA 0.068 54.772 54.840 -0.227 0.000 0.850 262 L CB -0.232 41.662 42.059 -0.274 0.000 1.105 262 L HN 0.203 nan 8.230 nan 0.000 0.517 263 T N 2.739 117.246 114.554 -0.078 0.000 2.834 263 T HA 0.056 4.907 4.350 0.835 0.000 0.298 263 T C 0.111 174.789 174.700 -0.036 0.000 0.966 263 T CA -0.654 61.418 62.100 -0.047 0.000 1.141 263 T CB 0.464 69.315 68.868 -0.029 0.000 0.905 263 T HN 0.334 nan 8.240 nan 0.000 0.535 264 Q N 3.267 123.048 119.800 -0.031 0.000 2.337 264 Q HA 0.224 5.064 4.340 0.835 0.000 0.270 264 Q C -0.133 175.863 176.000 -0.006 0.000 1.002 264 Q CA 0.275 56.065 55.803 -0.022 0.000 0.888 264 Q CB 0.583 29.307 28.738 -0.022 0.000 1.222 264 Q HN 0.506 nan 8.270 nan 0.000 0.400 265 M N 3.842 123.446 119.600 0.006 0.000 2.383 265 M HA 0.445 5.426 4.480 0.835 0.000 0.325 265 M C -2.178 174.140 176.300 0.030 0.000 1.092 265 M CA -2.311 53.002 55.300 0.021 0.000 0.961 265 M CB 1.292 33.913 32.600 0.035 0.000 1.672 265 M HN 0.298 nan 8.290 nan 0.000 0.438 266 P HA 0.243 nan 4.420 nan 0.000 0.274 266 P C -0.805 176.533 177.300 0.063 0.000 1.246 266 P CA -0.462 62.661 63.100 0.038 0.000 0.795 266 P CB 1.133 32.853 31.700 0.032 0.000 1.006 267 K N 1.463 121.904 120.400 0.067 0.000 2.218 267 K HA 0.278 5.099 4.320 0.835 0.000 0.276 267 K C 0.129 176.801 176.600 0.119 0.000 1.022 267 K CA -0.319 56.029 56.287 0.102 0.000 0.946 267 K CB 0.286 32.830 32.500 0.072 0.000 1.000 267 K HN 0.435 nan 8.250 nan 0.000 0.468 268 M N 2.653 122.372 119.600 0.199 0.000 2.342 268 M HA 0.103 5.084 4.480 0.835 0.000 0.332 268 M C 0.257 176.718 176.300 0.267 0.000 1.166 268 M CA -0.675 54.750 55.300 0.207 0.000 1.086 268 M CB 0.931 33.645 32.600 0.189 0.000 1.541 268 M HN 0.528 nan 8.290 nan 0.000 0.462 269 N N 1.236 120.049 118.700 0.188 0.000 2.420 269 N HA 0.067 5.308 4.740 0.835 0.000 0.262 269 N C -0.003 175.702 175.510 0.325 0.000 1.144 269 N CA 0.175 53.338 53.050 0.189 0.000 0.952 269 N CB 0.359 38.907 38.487 0.102 0.000 1.081 269 N HN 0.439 nan 8.380 nan 0.000 0.480 270 F N 2.019 122.014 119.950 0.076 0.000 2.502 270 F HA 0.058 5.085 4.527 0.834 0.000 0.298 270 F C 2.119 178.025 175.800 0.176 0.000 1.111 270 F CA 0.326 58.421 58.000 0.159 0.000 1.445 270 F CB -0.839 38.304 39.000 0.238 0.000 1.081 270 F HN 0.661 nan 8.300 nan 0.000 0.558 271 A N -0.213 122.769 122.820 0.269 0.000 2.014 271 A HA -0.162 4.659 4.320 0.835 0.000 0.218 271 A C 1.968 179.600 177.584 0.079 0.000 1.163 271 A CA 1.459 53.592 52.037 0.160 0.000 0.652 271 A CB -0.885 18.181 19.000 0.110 0.000 0.808 271 A HN 0.436 nan 8.150 nan 0.000 0.449 272 N N -0.816 117.915 118.700 0.052 0.000 2.463 272 N HA 0.026 5.267 4.740 0.835 0.000 0.181 272 N C 1.007 176.452 175.510 -0.108 0.000 1.078 272 N CA 0.667 53.709 53.050 -0.013 0.000 0.902 272 N CB 0.290 38.777 38.487 0.000 0.000 0.970 272 N HN 0.303 nan 8.380 nan 0.000 0.451 273 V N -0.573 119.218 119.914 -0.205 0.000 3.212 273 V HA 0.104 4.725 4.120 0.835 0.000 0.244 273 V C -0.072 175.597 176.094 -0.707 0.000 1.151 273 V CA 0.711 62.699 62.300 -0.520 0.000 1.119 273 V CB 0.082 31.434 31.823 -0.784 0.000 0.838 273 V HN 0.111 nan 8.190 nan 0.000 0.470 274 F N 2.054 121.930 119.950 -0.123 0.000 2.975 274 F HA 0.466 5.495 4.527 0.836 0.000 0.311 274 F C 0.667 176.430 175.800 -0.063 0.000 1.239 274 F CA -1.189 56.743 58.000 -0.113 0.000 1.282 274 F CB -0.433 38.491 39.000 -0.127 0.000 1.071 274 F HN 0.051 nan 8.300 nan 0.000 0.516 275 I N -1.323 119.263 120.570 0.027 0.000 2.775 275 I HA 0.414 5.084 4.170 0.835 0.000 0.290 275 I C 1.295 177.435 176.117 0.038 0.000 1.203 275 I CA 0.412 61.728 61.300 0.027 0.000 1.433 275 I CB 0.130 38.123 38.000 -0.011 0.000 1.354 275 I HN 0.519 nan 8.210 nan 0.000 0.579 276 G N 3.294 112.118 108.800 0.040 0.000 2.212 276 G HA2 -0.246 4.215 3.960 0.835 0.000 0.266 276 G HA3 -0.246 4.215 3.960 0.835 0.000 0.266 276 G C 0.452 175.380 174.900 0.046 0.000 0.978 276 G CA 0.175 45.297 45.100 0.036 0.000 0.632 276 G HN 1.398 nan 8.290 nan 0.000 0.537 277 A N -0.052 122.805 122.820 0.062 0.000 2.366 277 A HA 0.536 5.357 4.320 0.835 0.000 0.249 277 A C 0.785 178.396 177.584 0.045 0.000 1.084 277 A CA 0.412 52.481 52.037 0.053 0.000 0.794 277 A CB 0.199 19.229 19.000 0.050 0.000 1.034 277 A HN 0.804 nan 8.150 nan 0.000 0.491 278 N N 1.465 120.197 118.700 0.053 0.000 2.417 278 N HA 0.023 5.264 4.740 0.835 0.000 0.272 278 N C -1.782 173.750 175.510 0.036 0.000 1.304 278 N CA -1.370 51.728 53.050 0.079 0.000 0.906 278 N CB 0.659 39.261 38.487 0.191 0.000 1.135 278 N HN 0.176 nan 8.380 nan 0.000 0.483 279 P HA -0.157 nan 4.420 nan 0.000 0.217 279 P C 1.507 178.825 177.300 0.029 0.000 1.148 279 P CA 1.068 64.191 63.100 0.037 0.000 0.834 279 P CB 0.284 32.011 31.700 0.044 0.000 0.783 280 L N -1.473 119.787 121.223 0.063 0.000 2.093 280 L HA -0.138 4.703 4.340 0.835 0.000 0.208 280 L C 2.457 179.253 176.870 -0.124 0.000 1.085 280 L CA 1.349 56.258 54.840 0.115 0.000 0.755 280 L CB -1.023 41.180 42.059 0.241 0.000 0.904 280 L HN -0.033 nan 8.230 nan 0.000 0.435 281 A N -0.236 122.333 122.820 -0.419 0.000 1.883 281 A HA -0.180 4.641 4.320 0.835 0.000 0.217 281 A C 2.274 179.536 177.584 -0.536 0.000 1.186 281 A CA 1.923 53.389 52.037 -0.952 0.000 0.624 281 A CB -0.896 17.698 19.000 -0.677 0.000 0.822 281 A HN 0.199 nan 8.150 nan 0.000 0.444 282 V N 0.769 120.518 119.914 -0.275 0.000 2.490 282 V HA -0.237 4.384 4.120 0.835 0.000 0.250 282 V C 2.336 178.384 176.094 -0.076 0.000 1.061 282 V CA 2.250 64.472 62.300 -0.131 0.000 1.064 282 V CB -0.668 31.181 31.823 0.044 0.000 0.670 282 V HN 0.707 nan 8.190 nan 0.000 0.461 283 D N -0.173 120.174 120.400 -0.088 0.000 2.149 283 D HA -0.133 5.008 4.640 0.835 0.000 0.201 283 D C 2.133 178.306 176.300 -0.211 0.000 0.972 283 D CA 0.989 54.958 54.000 -0.052 0.000 0.835 283 D CB 0.238 41.100 40.800 0.103 0.000 0.966 283 D HN 0.372 nan 8.370 nan 0.000 0.476 284 L N 1.122 122.073 121.223 -0.453 0.000 2.046 284 L HA -0.112 4.729 4.340 0.835 0.000 0.208 284 L C 2.421 179.107 176.870 -0.307 0.000 1.077 284 L CA 1.275 55.750 54.840 -0.609 0.000 0.747 284 L CB -0.690 40.921 42.059 -0.746 0.000 0.896 284 L HN 0.059 nan 8.230 nan 0.000 0.432 285 L N -0.672 120.393 121.223 -0.263 0.000 2.042 285 L HA -0.217 4.624 4.340 0.835 0.000 0.210 285 L C 2.624 179.540 176.870 0.076 0.000 1.076 285 L CA 1.397 56.168 54.840 -0.115 0.000 0.749 285 L CB -0.732 41.181 42.059 -0.244 0.000 0.893 285 L HN 0.332 nan 8.230 nan 0.000 0.432 286 E N 0.223 120.403 120.200 -0.034 0.000 2.153 286 E HA -0.218 4.633 4.350 0.835 0.000 0.194 286 E C 2.098 178.592 176.600 -0.175 0.000 0.988 286 E CA 1.108 57.296 56.400 -0.354 0.000 0.811 286 E CB 0.005 29.487 29.700 -0.363 0.000 0.746 286 E HN 0.499 nan 8.360 nan 0.000 0.466 287 K N -0.376 119.960 120.400 -0.106 0.000 2.305 287 K HA 0.097 4.918 4.320 0.835 0.000 0.199 287 K C 2.031 178.637 176.600 0.010 0.000 1.047 287 K CA 0.474 56.730 56.287 -0.053 0.000 0.976 287 K CB 0.142 32.599 32.500 -0.073 0.000 0.765 287 K HN 0.079 nan 8.250 nan 0.000 0.474 288 M N 0.107 119.713 119.600 0.009 0.000 2.466 288 M HA 0.046 5.027 4.480 0.835 0.000 0.265 288 M C 0.709 177.096 176.300 0.145 0.000 1.122 288 M CA 0.802 56.141 55.300 0.064 0.000 1.157 288 M CB 0.442 33.042 32.600 0.000 0.000 1.352 288 M HN -0.040 nan 8.290 nan 0.000 0.464 289 L N 1.867 123.165 121.223 0.125 0.000 3.029 289 L HA 0.237 5.078 4.340 0.835 0.000 0.231 289 L C -0.178 176.983 176.870 0.485 0.000 1.327 289 L CA -0.749 54.192 54.840 0.168 0.000 1.166 289 L CB -0.315 41.779 42.059 0.058 0.000 1.532 289 L HN 0.001 nan 8.230 nan 0.000 0.473 290 V N -2.421 117.762 119.914 0.448 0.000 2.472 290 V HA 0.317 4.938 4.120 0.835 0.000 0.290 290 V C 1.193 177.493 176.094 0.343 0.000 1.037 290 V CA -0.606 61.894 62.300 0.332 0.000 0.908 290 V CB 1.921 33.841 31.823 0.162 0.000 0.985 290 V HN 0.362 nan 8.190 nan 0.000 0.454 291 L N 1.206 122.565 121.223 0.227 0.000 2.141 291 L HA 0.034 4.875 4.340 0.835 0.000 0.209 291 L C 1.330 178.250 176.870 0.082 0.000 1.094 291 L CA 1.227 56.124 54.840 0.095 0.000 0.763 291 L CB -0.213 41.934 42.059 0.148 0.000 0.908 291 L HN 0.849 nan 8.230 nan 0.000 0.437 292 D N 0.215 120.665 120.400 0.083 0.000 2.359 292 D HA -0.024 5.117 4.640 0.835 0.000 0.250 292 D C 1.206 177.535 176.300 0.048 0.000 1.264 292 D CA 0.070 54.099 54.000 0.049 0.000 0.911 292 D CB 0.946 41.771 40.800 0.041 0.000 1.056 292 D HN 0.091 nan 8.370 nan 0.000 0.499 293 S N 2.206 117.909 115.700 0.006 0.000 2.653 293 S HA -0.082 4.889 4.470 0.835 0.000 0.233 293 S C 0.832 175.445 174.600 0.021 0.000 0.970 293 S CA 0.200 58.401 58.200 0.001 0.000 0.947 293 S CB 0.183 63.340 63.200 -0.072 0.000 0.771 293 S HN 0.383 nan 8.310 nan 0.000 0.538 294 D N 1.031 121.458 120.400 0.045 0.000 2.355 294 D HA 0.124 5.265 4.640 0.835 0.000 0.206 294 D C 1.538 177.882 176.300 0.074 0.000 1.010 294 D CA 0.392 54.446 54.000 0.090 0.000 0.875 294 D CB 0.145 41.019 40.800 0.122 0.000 0.966 294 D HN 0.276 nan 8.370 nan 0.000 0.512 295 K N 0.657 121.098 120.400 0.067 0.000 2.314 295 K HA 0.077 4.898 4.320 0.835 0.000 0.198 295 K C 1.125 177.771 176.600 0.076 0.000 1.045 295 K CA -0.102 56.224 56.287 0.065 0.000 0.988 295 K CB 0.399 32.933 32.500 0.057 0.000 0.783 295 K HN 0.044 nan 8.250 nan 0.000 0.484 296 R N 1.446 122.002 120.500 0.093 0.000 2.623 296 R HA 0.110 4.951 4.340 0.835 0.000 0.271 296 R C 0.054 176.415 176.300 0.102 0.000 1.043 296 R CA -0.070 56.100 56.100 0.116 0.000 1.083 296 R CB 0.226 30.619 30.300 0.156 0.000 0.974 296 R HN 0.057 nan 8.270 nan 0.000 0.436 297 I N 3.443 124.073 120.570 0.099 0.000 2.588 297 I HA 0.000 4.671 4.170 0.835 0.000 0.283 297 I C 0.486 176.666 176.117 0.105 0.000 1.119 297 I CA 0.162 61.515 61.300 0.089 0.000 1.419 297 I CB 1.003 39.046 38.000 0.071 0.000 1.394 297 I HN 0.779 nan 8.210 nan 0.000 0.562 298 T N 3.820 118.435 114.554 0.102 0.000 2.847 298 T HA 0.449 5.300 4.350 0.835 0.000 0.279 298 T C 1.084 175.850 174.700 0.110 0.000 0.984 298 T CA -0.163 62.008 62.100 0.118 0.000 0.988 298 T CB 1.608 70.540 68.868 0.105 0.000 1.040 298 T HN 0.712 nan 8.240 nan 0.000 0.528 299 A N 1.573 124.465 122.820 0.120 0.000 1.841 299 A HA 0.122 4.943 4.320 0.835 0.000 0.216 299 A C 2.731 180.331 177.584 0.028 0.000 1.199 299 A CA 2.284 54.342 52.037 0.035 0.000 0.621 299 A CB -1.722 17.249 19.000 -0.048 0.000 0.835 299 A HN 1.402 nan 8.150 nan 0.000 0.445 300 A N -0.957 121.892 122.820 0.049 0.000 1.915 300 A HA -0.337 4.484 4.320 0.835 0.000 0.220 300 A C 2.136 179.762 177.584 0.070 0.000 1.198 300 A CA 2.243 54.316 52.037 0.060 0.000 0.647 300 A CB -0.792 18.253 19.000 0.074 0.000 0.825 300 A HN 0.701 nan 8.150 nan 0.000 0.456 301 Q N -1.072 118.776 119.800 0.080 0.000 2.084 301 Q HA -0.041 4.800 4.340 0.835 0.000 0.202 301 Q C 2.424 178.488 176.000 0.106 0.000 0.978 301 Q CA 1.363 57.219 55.803 0.089 0.000 0.844 301 Q CB -0.398 28.395 28.738 0.092 0.000 0.898 301 Q HN 0.713 nan 8.270 nan 0.000 0.426 302 A N 0.639 123.526 122.820 0.112 0.000 1.978 302 A HA -0.173 4.648 4.320 0.835 0.000 0.220 302 A C 1.999 179.749 177.584 0.278 0.000 1.170 302 A CA 1.147 53.294 52.037 0.183 0.000 0.636 302 A CB -0.606 18.485 19.000 0.152 0.000 0.810 302 A HN 0.305 nan 8.150 nan 0.000 0.448 303 L N -1.002 120.277 121.223 0.094 0.000 2.093 303 L HA -0.112 4.729 4.340 0.835 0.000 0.208 303 L C 2.774 179.518 176.870 -0.211 0.000 1.085 303 L CA 0.964 55.816 54.840 0.020 0.000 0.755 303 L CB -0.384 41.663 42.059 -0.020 0.000 0.904 303 L HN 0.377 nan 8.230 nan 0.000 0.435 304 A N -1.897 120.759 122.820 -0.273 0.000 2.239 304 A HA -0.108 4.713 4.320 0.835 0.000 0.209 304 A C 0.992 178.590 177.584 0.023 0.000 1.171 304 A CA 0.067 51.917 52.037 -0.312 0.000 0.768 304 A CB -0.925 18.055 19.000 -0.034 0.000 0.790 304 A HN 0.365 nan 8.150 nan 0.000 0.478 305 H N -0.045 119.081 119.070 0.093 0.000 2.848 305 H HA 0.269 5.325 4.556 0.834 0.000 0.341 305 H C 1.474 176.865 175.328 0.106 0.000 1.060 305 H CA 0.346 56.461 56.048 0.112 0.000 1.444 305 H CB 1.064 30.900 29.762 0.123 0.000 1.446 305 H HN 0.187 nan 8.280 nan 0.000 0.583 306 A N 5.157 127.665 122.820 -0.519 0.000 2.042 306 A HA -0.284 4.537 4.320 0.835 0.000 0.222 306 A C 1.940 179.463 177.584 -0.102 0.000 1.167 306 A CA 1.523 53.396 52.037 -0.273 0.000 0.649 306 A CB -0.933 17.878 19.000 -0.315 0.000 0.809 306 A HN 0.867 nan 8.150 nan 0.000 0.457 307 Y N -0.867 119.319 120.300 -0.191 0.000 2.315 307 Y HA -0.143 4.907 4.550 0.834 0.000 0.288 307 Y C 0.959 176.693 175.900 -0.277 0.000 1.154 307 Y CA 1.296 59.257 58.100 -0.231 0.000 1.229 307 Y CB -0.230 38.007 38.460 -0.372 0.000 0.980 307 Y HN 0.316 nan 8.280 nan 0.000 0.540 308 F N -1.277 118.762 119.950 0.147 0.000 2.639 308 F HA 0.386 5.416 4.527 0.838 0.000 0.302 308 F C 1.991 177.813 175.800 0.037 0.000 1.097 308 F CA 0.072 58.123 58.000 0.086 0.000 1.294 308 F CB -0.885 38.249 39.000 0.225 0.000 1.027 308 F HN 0.033 nan 8.300 nan 0.000 0.550 309 A N 0.112 123.002 122.820 0.117 0.000 1.940 309 A HA -0.304 4.517 4.320 0.835 0.000 0.221 309 A C 2.153 179.714 177.584 -0.039 0.000 1.190 309 A CA 1.934 54.006 52.037 0.058 0.000 0.647 309 A CB -0.665 18.333 19.000 -0.002 0.000 0.821 309 A HN 0.469 nan 8.150 nan 0.000 0.457 310 Q N -2.785 116.922 119.800 -0.154 0.000 2.541 310 Q HA -0.103 4.738 4.340 0.835 0.000 0.215 310 Q C 0.517 176.123 176.000 -0.657 0.000 0.977 310 Q CA 1.103 56.657 55.803 -0.416 0.000 0.934 310 Q CB -0.030 28.362 28.738 -0.577 0.000 0.988 310 Q HN 0.944 nan 8.270 nan 0.000 0.521 311 Y N -3.319 116.884 120.300 -0.162 0.000 2.460 311 Y HA 0.074 5.126 4.550 0.835 0.000 0.276 311 Y C 0.530 176.172 175.900 -0.430 0.000 1.119 311 Y CA -0.623 57.257 58.100 -0.366 0.000 1.181 311 Y CB 0.133 38.210 38.460 -0.639 0.000 1.304 311 Y HN 0.097 nan 8.280 nan 0.000 0.536 312 H N 2.371 121.322 119.070 -0.198 0.000 3.157 312 H HA 0.048 5.105 4.556 0.833 0.000 0.299 312 H C -0.985 174.399 175.328 0.095 0.000 0.961 312 H CA 0.765 56.846 56.048 0.054 0.000 1.428 312 H CB 0.414 30.289 29.762 0.188 0.000 1.459 312 H HN 0.185 nan 8.280 nan 0.000 0.566 313 D N 7.702 128.115 120.400 0.023 0.000 2.479 313 D HA 0.153 5.294 4.640 0.835 0.000 0.246 313 D C -1.967 174.294 176.300 -0.065 0.000 1.336 313 D CA -2.115 51.805 54.000 -0.133 0.000 0.967 313 D CB 1.769 42.566 40.800 -0.004 0.000 1.275 313 D HN 0.302 nan 8.370 nan 0.000 0.577 314 P HA -0.007 nan 4.420 nan 0.000 0.226 314 P C 0.129 177.454 177.300 0.042 0.000 1.153 314 P CA 0.584 63.688 63.100 0.006 0.000 0.777 314 P CB 0.515 32.215 31.700 -0.001 0.000 0.794 315 D N -0.385 120.024 120.400 0.015 0.000 2.319 315 D HA 0.007 5.148 4.640 0.835 0.000 0.230 315 D C 0.419 176.745 176.300 0.044 0.000 1.094 315 D CA 0.632 54.650 54.000 0.030 0.000 0.856 315 D CB -0.070 40.739 40.800 0.014 0.000 0.915 315 D HN 0.200 nan 8.370 nan 0.000 0.517 316 D N 0.023 120.462 120.400 0.065 0.000 2.672 316 D HA 0.017 5.157 4.640 0.835 0.000 0.287 316 D C -0.588 175.776 176.300 0.106 0.000 1.559 316 D CA -0.090 53.954 54.000 0.074 0.000 0.796 316 D CB 0.355 41.196 40.800 0.068 0.000 1.181 316 D HN -0.112 nan 8.370 nan 0.000 0.458 317 E N 1.863 122.141 120.200 0.129 0.000 2.751 317 E HA 0.265 5.116 4.350 0.835 0.000 0.219 317 E C -2.337 174.363 176.600 0.167 0.000 1.060 317 E CA -1.713 54.777 56.400 0.150 0.000 0.893 317 E CB 1.270 31.066 29.700 0.161 0.000 1.300 317 E HN 0.237 nan 8.360 nan 0.000 0.433 318 P HA 0.022 nan 4.420 nan 0.000 0.274 318 P C 0.194 177.646 177.300 0.253 0.000 1.246 318 P CA -0.388 62.833 63.100 0.201 0.000 0.795 318 P CB 0.957 32.776 31.700 0.198 0.000 1.006 319 V N -1.738 118.272 119.914 0.160 0.000 3.513 319 V HA 0.850 5.471 4.120 0.835 0.000 0.297 319 V C 0.082 176.172 176.094 -0.007 0.000 1.058 319 V CA -0.982 61.360 62.300 0.070 0.000 1.003 319 V CB 0.076 31.909 31.823 0.017 0.000 1.236 319 V HN 0.722 nan 8.190 nan 0.000 0.436 320 A N -0.236 122.404 122.820 -0.300 0.000 2.337 320 A HA 0.655 5.475 4.320 0.835 0.000 0.331 320 A C -0.446 177.065 177.584 -0.122 0.000 1.137 320 A CA -0.668 51.081 52.037 -0.480 0.000 0.807 320 A CB 0.545 18.856 19.000 -1.147 0.000 1.250 320 A HN 0.924 nan 8.150 nan 0.000 0.468 321 D N 1.746 122.128 120.400 -0.030 0.000 2.478 321 D HA 0.256 5.397 4.640 0.835 0.000 0.234 321 D C -2.233 174.217 176.300 0.251 0.000 1.154 321 D CA 0.014 54.080 54.000 0.110 0.000 0.874 321 D CB 0.069 40.935 40.800 0.110 0.000 1.198 321 D HN 0.213 nan 8.370 nan 0.000 0.455 322 P HA 0.074 nan 4.420 nan 0.000 0.271 322 P C -0.976 176.418 177.300 0.156 0.000 1.218 322 P CA -0.054 63.124 63.100 0.129 0.000 0.780 322 P CB 0.227 31.970 31.700 0.073 0.000 0.901 323 Y N 1.885 122.107 120.300 -0.130 0.000 2.326 323 Y HA 0.314 5.198 4.550 0.555 0.000 0.331 323 Y C -0.517 175.306 175.900 -0.129 0.000 0.962 323 Y CA -1.085 56.825 58.100 -0.315 0.000 1.167 323 Y CB 1.037 39.121 38.460 -0.626 0.000 1.148 323 Y HN 0.239 nan 8.280 nan 0.000 0.463 324 D N 5.703 125.752 120.400 -0.584 0.000 2.402 324 D HA 0.079 5.220 4.640 0.835 0.000 0.235 324 D C -0.296 175.680 176.300 -0.541 0.000 1.226 324 D CA 0.164 53.932 54.000 -0.386 0.000 0.918 324 D CB 0.782 41.494 40.800 -0.148 0.000 1.043 324 D HN 0.807 nan 8.370 nan 0.000 0.506 325 Q N 1.673 121.191 119.800 -0.469 0.000 2.211 325 Q HA 0.056 4.896 4.340 0.835 0.000 0.231 325 Q C 1.465 177.249 176.000 -0.360 0.000 0.865 325 Q CA -0.232 55.281 55.803 -0.484 0.000 0.997 325 Q CB 0.214 28.751 28.738 -0.334 0.000 1.101 325 Q HN 0.385 nan 8.270 nan 0.000 0.468 326 S N 0.769 116.383 115.700 -0.142 0.000 2.419 326 S HA -0.201 4.770 4.470 0.835 0.000 0.233 326 S C 1.763 176.377 174.600 0.023 0.000 1.016 326 S CA 0.776 58.948 58.200 -0.048 0.000 0.974 326 S CB -0.781 62.427 63.200 0.014 0.000 0.786 326 S HN 0.645 nan 8.310 nan 0.000 0.492 327 F N 1.972 121.997 119.950 0.126 0.000 2.408 327 F HA 0.155 5.161 4.527 0.798 0.000 0.300 327 F C 1.999 177.987 175.800 0.315 0.000 1.090 327 F CA 0.893 59.066 58.000 0.288 0.000 1.427 327 F CB -0.530 38.773 39.000 0.506 0.000 1.070 327 F HN 0.071 nan 8.300 nan 0.000 0.549 328 E N 1.102 121.012 120.200 -0.484 0.000 2.150 328 E HA -0.131 4.720 4.350 0.835 0.000 0.193 328 E C 2.100 178.698 176.600 -0.004 0.000 0.985 328 E CA 1.349 57.555 56.400 -0.324 0.000 0.814 328 E CB -0.352 29.096 29.700 -0.420 0.000 0.752 328 E HN 0.617 nan 8.360 nan 0.000 0.466 329 S N 0.155 115.867 115.700 0.019 0.000 2.671 329 S HA 0.179 5.150 4.470 0.835 0.000 0.220 329 S C 0.751 175.418 174.600 0.113 0.000 0.951 329 S CA -0.244 57.989 58.200 0.055 0.000 0.932 329 S CB 0.130 63.340 63.200 0.017 0.000 0.777 329 S HN -0.025 nan 8.310 nan 0.000 0.508 330 R N 1.864 122.495 120.500 0.218 0.000 2.346 330 R HA 0.367 5.208 4.340 0.835 0.000 0.311 330 R C -1.200 175.270 176.300 0.284 0.000 0.983 330 R CA -0.400 55.825 56.100 0.207 0.000 0.880 330 R CB 0.664 31.070 30.300 0.175 0.000 1.100 330 R HN 0.248 nan 8.270 nan 0.000 0.453 331 D N 4.993 125.480 120.400 0.145 0.000 2.428 331 D HA 0.211 5.352 4.640 0.835 0.000 0.221 331 D C -0.135 176.183 176.300 0.031 0.000 1.123 331 D CA 0.037 54.127 54.000 0.151 0.000 0.869 331 D CB 1.029 41.881 40.800 0.087 0.000 1.032 331 D HN 0.219 nan 8.370 nan 0.000 0.506 332 L N 0.820 122.049 121.223 0.010 0.000 2.271 332 L HA 0.518 5.358 4.340 0.835 0.000 0.265 332 L C 0.161 176.947 176.870 -0.140 0.000 1.013 332 L CA -1.177 53.456 54.840 -0.343 0.000 0.820 332 L CB 1.613 42.970 42.059 -1.169 0.000 1.352 332 L HN 0.038 nan 8.230 nan 0.000 0.443 333 L N 1.287 122.399 121.223 -0.186 0.000 2.312 333 L HA 0.263 5.104 4.340 0.835 0.000 0.281 333 L C 1.319 178.209 176.870 0.033 0.000 1.070 333 L CA -0.369 54.446 54.840 -0.040 0.000 0.805 333 L CB 1.696 43.716 42.059 -0.065 0.000 1.174 333 L HN 0.659 nan 8.230 nan 0.000 0.434 334 I N 1.552 122.203 120.570 0.134 0.000 2.267 334 I HA -0.465 4.206 4.170 0.835 0.000 0.239 334 I C 1.712 177.875 176.117 0.077 0.000 0.984 334 I CA 1.914 63.311 61.300 0.162 0.000 1.272 334 I CB -0.080 37.970 38.000 0.083 0.000 0.976 334 I HN 0.796 nan 8.210 nan 0.000 0.407 335 D N 0.059 120.447 120.400 -0.019 0.000 2.178 335 D HA -0.146 4.995 4.640 0.835 0.000 0.201 335 D C 2.161 178.402 176.300 -0.098 0.000 0.980 335 D CA 1.082 55.034 54.000 -0.081 0.000 0.842 335 D CB -0.077 40.674 40.800 -0.083 0.000 0.948 335 D HN 0.485 nan 8.370 nan 0.000 0.472 336 E N -0.661 119.462 120.200 -0.128 0.000 2.028 336 E HA -0.159 4.692 4.350 0.835 0.000 0.191 336 E C 2.284 178.767 176.600 -0.195 0.000 0.988 336 E CA 0.678 56.949 56.400 -0.215 0.000 0.799 336 E CB -0.363 29.128 29.700 -0.347 0.000 0.755 336 E HN 0.430 nan 8.360 nan 0.000 0.447 337 W N 1.865 123.099 121.300 -0.111 0.000 2.317 337 W HA -0.233 4.922 4.660 0.824 0.000 0.318 337 W C 2.611 179.092 176.519 -0.063 0.000 1.227 337 W CA 1.152 58.421 57.345 -0.126 0.000 1.269 337 W CB -0.195 29.260 29.460 -0.009 0.000 1.155 337 W HN 0.056 nan 8.180 nan 0.000 0.484 338 K N 0.245 120.720 120.400 0.125 0.000 2.107 338 K HA -0.307 4.514 4.320 0.835 0.000 0.211 338 K C 2.292 178.886 176.600 -0.009 0.000 1.049 338 K CA 2.057 58.166 56.287 -0.297 0.000 0.927 338 K CB -0.574 31.560 32.500 -0.610 0.000 0.714 338 K HN 0.051 nan 8.250 nan 0.000 0.452 339 S N 0.074 115.773 115.700 -0.002 0.000 2.387 339 S HA -0.035 4.936 4.470 0.835 0.000 0.226 339 S C 1.890 176.561 174.600 0.117 0.000 1.026 339 S CA 0.864 59.096 58.200 0.053 0.000 0.972 339 S CB -0.199 62.988 63.200 -0.022 0.000 0.814 339 S HN 0.364 nan 8.310 nan 0.000 0.477 340 L N 0.937 122.184 121.223 0.039 0.000 2.083 340 L HA -0.093 4.748 4.340 0.835 0.000 0.209 340 L C 2.758 179.810 176.870 0.304 0.000 1.083 340 L CA 1.564 56.421 54.840 0.028 0.000 0.752 340 L CB -1.013 40.811 42.059 -0.392 0.000 0.899 340 L HN 0.342 nan 8.230 nan 0.000 0.433 341 T N -1.513 113.304 114.554 0.438 0.000 2.701 341 T HA -0.237 4.614 4.350 0.835 0.000 0.263 341 T C 1.714 176.650 174.700 0.394 0.000 1.040 341 T CA 1.282 63.738 62.100 0.594 0.000 1.147 341 T CB -0.446 68.900 68.868 0.796 0.000 0.865 341 T HN 0.231 nan 8.240 nan 0.000 0.426 342 Y N 2.617 123.007 120.300 0.151 0.000 2.102 342 Y HA -0.276 4.776 4.550 0.837 0.000 0.280 342 Y C 2.102 177.934 175.900 -0.112 0.000 1.178 342 Y CA 1.672 59.570 58.100 -0.337 0.000 1.146 342 Y CB -0.672 37.516 38.460 -0.454 0.000 0.968 342 Y HN 0.165 nan 8.280 nan 0.000 0.504 343 D N 0.017 120.459 120.400 0.070 0.000 2.126 343 D HA -0.215 4.926 4.640 0.835 0.000 0.190 343 D C 2.031 178.342 176.300 0.020 0.000 1.001 343 D CA 1.925 55.942 54.000 0.028 0.000 0.841 343 D CB -0.287 40.576 40.800 0.105 0.000 0.949 343 D HN 0.500 nan 8.370 nan 0.000 0.446 344 E N 0.335 120.604 120.200 0.115 0.000 2.150 344 E HA -0.084 4.767 4.350 0.835 0.000 0.193 344 E C 2.500 179.148 176.600 0.080 0.000 0.985 344 E CA 0.229 56.701 56.400 0.120 0.000 0.814 344 E CB -0.243 29.543 29.700 0.144 0.000 0.752 344 E HN 0.209 nan 8.360 nan 0.000 0.466 345 V N 2.133 122.045 119.914 -0.003 0.000 2.220 345 V HA -0.259 4.362 4.120 0.835 0.000 0.246 345 V C 2.430 178.486 176.094 -0.063 0.000 1.049 345 V CA 1.415 63.681 62.300 -0.057 0.000 1.003 345 V CB -0.497 31.223 31.823 -0.171 0.000 0.634 345 V HN 0.190 nan 8.190 nan 0.000 0.444 346 I N 1.333 121.758 120.570 -0.243 0.000 2.315 346 I HA -0.196 4.474 4.170 0.835 0.000 0.251 346 I C 2.424 178.522 176.117 -0.031 0.000 1.125 346 I CA 2.403 63.583 61.300 -0.200 0.000 1.392 346 I CB -1.219 36.565 38.000 -0.359 0.000 1.065 346 I HN 0.594 nan 8.210 nan 0.000 0.424 347 S N -0.689 115.023 115.700 0.019 0.000 2.605 347 S HA 0.026 4.997 4.470 0.835 0.000 0.217 347 S C 0.630 175.290 174.600 0.101 0.000 0.958 347 S CA -0.548 57.684 58.200 0.053 0.000 0.919 347 S CB -0.662 62.571 63.200 0.055 0.000 0.780 347 S HN 0.150 nan 8.310 nan 0.000 0.507 348 F N 2.022 121.973 119.950 0.003 0.000 2.506 348 F HA 0.523 5.544 4.527 0.823 0.000 0.351 348 F C -0.128 175.688 175.800 0.027 0.000 1.136 348 F CA -0.390 57.625 58.000 0.026 0.000 1.298 348 F CB 1.208 40.233 39.000 0.041 0.000 1.145 348 F HN 0.007 nan 8.300 nan 0.000 0.593 349 V N 7.969 127.366 119.914 -0.861 0.000 2.623 349 V HA 0.452 5.073 4.120 0.835 0.000 0.304 349 V C -2.169 173.291 176.094 -1.056 0.000 1.054 349 V CA -1.995 59.893 62.300 -0.687 0.000 0.882 349 V CB 1.763 33.411 31.823 -0.293 0.000 1.002 349 V HN 0.780 nan 8.190 nan 0.000 0.424 350 P HA 0.328 nan 4.420 nan 0.000 0.271 350 P C -2.646 174.574 177.300 -0.134 0.000 1.233 350 P CA -0.592 62.428 63.100 -0.132 0.000 0.789 350 P CB -0.193 31.590 31.700 0.139 0.000 0.951 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 351 P CB 0.000 31.702 31.700 0.003 0.000 0.726