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 3kh1_1_B DATA FIRST_RESID 6 DATA SEQUENCE ESRLAAQXSF VVEIDKLKTI LRQTLLTDSS RRENDAEHSW HIATXAFLLA DATA SEQUENCE EYADEAVQIG RVARXLLIHD IVEIDAGDTF IHDXXXXXDK EERERKAAAR DATA SEQUENCE LFGLLPPDQA AEYSALWQEY EARETADARF ADALDRLQPL LHNFETEGGT DATA SEQUENCE WKPHGVTRAK VDKLLPRIEA GSKRLGAYAR ALVDEAVRRG YLAP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.606 176.600 0.010 0.000 1.382 6 E CA 0.000 56.405 56.400 0.009 0.000 0.976 6 E CB 0.000 29.704 29.700 0.007 0.000 0.812 7 S N 0.928 116.633 115.700 0.010 0.000 2.453 7 S HA -0.078 4.394 4.470 0.002 0.000 0.231 7 S C 1.976 176.583 174.600 0.012 0.000 1.005 7 S CA 1.261 59.468 58.200 0.011 0.000 0.949 7 S CB -0.136 63.070 63.200 0.010 0.000 0.774 7 S HN 0.347 nan 8.310 nan 0.000 0.510 8 R N 0.565 121.072 120.500 0.011 0.000 2.070 8 R HA -0.017 4.325 4.340 0.002 0.000 0.232 8 R C 2.347 178.655 176.300 0.013 0.000 1.138 8 R CA 1.570 57.677 56.100 0.011 0.000 0.936 8 R CB -0.592 29.715 30.300 0.011 0.000 0.839 8 R HN 0.440 nan 8.270 nan 0.000 0.429 9 L N 0.901 122.132 121.223 0.014 0.000 2.083 9 L HA -0.023 4.318 4.340 0.002 0.000 0.209 9 L C 2.256 179.138 176.870 0.019 0.000 1.083 9 L CA 2.052 56.903 54.840 0.017 0.000 0.752 9 L CB -0.683 41.386 42.059 0.016 0.000 0.899 9 L HN 0.326 nan 8.230 nan 0.000 0.433 10 A N -0.571 122.260 122.820 0.017 0.000 1.902 10 A HA -0.117 4.204 4.320 0.002 0.000 0.217 10 A C 2.449 180.048 177.584 0.026 0.000 1.181 10 A CA 1.819 53.867 52.037 0.018 0.000 0.623 10 A CB -1.070 17.939 19.000 0.014 0.000 0.818 10 A HN 0.555 nan 8.150 nan 0.000 0.443 11 A N -0.621 122.214 122.820 0.025 0.000 1.873 11 A HA -0.027 4.294 4.320 0.002 0.000 0.215 11 A C 1.547 179.161 177.584 0.050 0.000 1.186 11 A CA 1.035 53.092 52.037 0.033 0.000 0.616 11 A CB -0.459 18.552 19.000 0.018 0.000 0.823 11 A HN 0.685 nan 8.150 nan 0.000 0.442 15 F N 3.427 123.348 119.950 -0.049 0.000 2.113 15 F HA 0.118 4.647 4.527 0.003 0.000 0.297 15 F C 2.005 177.764 175.800 -0.069 0.000 1.103 15 F CA 2.196 60.155 58.000 -0.068 0.000 1.248 15 F CB -0.356 38.602 39.000 -0.071 0.000 0.999 15 F HN 0.121 nan 8.300 nan 0.000 0.475 16 V N -0.354 119.588 119.914 0.047 0.000 2.332 16 V HA -0.320 3.802 4.120 0.002 0.000 0.248 16 V C 2.362 178.383 176.094 -0.121 0.000 1.055 16 V CA 1.766 64.037 62.300 -0.047 0.000 1.038 16 V CB -0.844 30.995 31.823 0.027 0.000 0.651 16 V HN 0.276 nan 8.190 nan 0.000 0.450 17 V N -0.139 119.722 119.914 -0.088 0.000 2.307 17 V HA -0.234 3.888 4.120 0.002 0.000 0.245 17 V C 2.536 178.545 176.094 -0.141 0.000 1.045 17 V CA 2.194 64.439 62.300 -0.091 0.000 1.024 17 V CB -0.572 31.219 31.823 -0.055 0.000 0.651 17 V HN 0.618 nan 8.190 nan 0.000 0.449 18 E N 1.076 121.168 120.200 -0.180 0.000 2.077 18 E HA -0.221 4.131 4.350 0.002 0.000 0.193 18 E C 1.924 178.351 176.600 -0.289 0.000 0.989 18 E CA 1.956 58.227 56.400 -0.214 0.000 0.800 18 E CB -0.508 29.064 29.700 -0.212 0.000 0.746 18 E HN 0.756 nan 8.360 nan 0.000 0.452 19 I N -1.472 118.842 120.570 -0.425 0.000 2.916 19 I HA -0.047 4.125 4.170 0.002 0.000 0.267 19 I C 1.632 177.602 176.117 -0.244 0.000 1.263 19 I CA 1.360 62.407 61.300 -0.422 0.000 1.471 19 I CB -0.363 37.272 38.000 -0.609 0.000 1.089 19 I HN -0.037 nan 8.210 nan 0.000 0.468 20 D N 2.382 122.670 120.400 -0.186 0.000 2.190 20 D HA -0.249 4.393 4.640 0.002 0.000 0.200 20 D C 2.010 178.241 176.300 -0.115 0.000 0.992 20 D CA 1.600 55.526 54.000 -0.124 0.000 0.854 20 D CB -0.072 40.669 40.800 -0.099 0.000 0.936 20 D HN 0.415 nan 8.370 nan 0.000 0.462 21 K N -0.593 119.727 120.400 -0.134 0.000 2.360 21 K HA -0.097 4.224 4.320 0.002 0.000 0.201 21 K C 1.826 178.360 176.600 -0.110 0.000 1.046 21 K CA 0.224 56.442 56.287 -0.115 0.000 0.945 21 K CB -0.077 32.348 32.500 -0.124 0.000 0.750 21 K HN 0.201 nan 8.250 nan 0.000 0.464 22 L N 1.856 123.003 121.223 -0.126 0.000 2.191 22 L HA -0.167 4.174 4.340 0.002 0.000 0.212 22 L C 1.444 178.276 176.870 -0.065 0.000 1.103 22 L CA 1.749 56.526 54.840 -0.105 0.000 0.769 22 L CB -0.150 41.840 42.059 -0.115 0.000 0.908 22 L HN -0.010 nan 8.230 nan 0.000 0.438 23 K N -1.256 119.109 120.400 -0.059 0.000 2.360 23 K HA -0.094 4.227 4.320 0.002 0.000 0.201 23 K C 1.679 178.256 176.600 -0.038 0.000 1.046 23 K CA 1.481 57.745 56.287 -0.040 0.000 0.945 23 K CB -0.309 32.164 32.500 -0.045 0.000 0.750 23 K HN 0.590 nan 8.250 nan 0.000 0.464 24 T N -1.390 113.136 114.554 -0.047 0.000 3.081 24 T HA 0.126 4.477 4.350 0.002 0.000 0.250 24 T C 0.639 175.316 174.700 -0.038 0.000 1.100 24 T CA -0.227 61.848 62.100 -0.042 0.000 1.038 24 T CB 0.085 68.924 68.868 -0.048 0.000 0.962 24 T HN -0.151 nan 8.240 nan 0.000 0.516 25 I N 3.327 123.873 120.570 -0.041 0.000 2.322 25 I HA 0.349 4.520 4.170 0.002 0.000 0.292 25 I C 0.124 176.227 176.117 -0.025 0.000 1.060 25 I CA -1.274 60.004 61.300 -0.037 0.000 1.309 25 I CB 0.251 38.221 38.000 -0.049 0.000 1.415 25 I HN 0.292 nan 8.210 nan 0.000 0.492 26 L N 7.038 128.249 121.223 -0.021 0.000 2.305 26 L HA 0.414 4.755 4.340 0.002 0.000 0.281 26 L C 0.872 177.731 176.870 -0.018 0.000 1.085 26 L CA -0.600 54.229 54.840 -0.017 0.000 0.813 26 L CB 0.771 42.821 42.059 -0.016 0.000 1.157 26 L HN 0.538 nan 8.230 nan 0.000 0.436 27 R N 1.243 121.727 120.500 -0.027 0.000 2.541 27 R HA 0.159 4.501 4.340 0.002 0.000 0.263 27 R C 0.727 177.001 176.300 -0.043 0.000 1.112 27 R CA -0.784 55.295 56.100 -0.036 0.000 1.170 27 R CB 0.696 30.949 30.300 -0.078 0.000 1.167 27 R HN 0.522 nan 8.270 nan 0.000 0.582 28 Q N 0.126 119.881 119.800 -0.074 0.000 2.245 28 Q HA -0.052 4.289 4.340 0.002 0.000 0.201 28 Q C 0.648 176.589 176.000 -0.099 0.000 0.955 28 Q CA 0.982 56.694 55.803 -0.152 0.000 0.870 28 Q CB -0.010 28.393 28.738 -0.559 0.000 0.945 28 Q HN 0.534 nan 8.270 nan 0.000 0.461 29 T N 0.748 115.244 114.554 -0.096 0.000 2.919 29 T HA 0.308 4.659 4.350 0.002 0.000 0.302 29 T C 0.252 174.917 174.700 -0.058 0.000 1.031 29 T CA -0.218 61.834 62.100 -0.079 0.000 1.127 29 T CB 0.189 68.955 68.868 -0.170 0.000 0.952 29 T HN -0.011 nan 8.240 nan 0.000 0.540 30 L N 4.288 125.512 121.223 0.002 0.000 2.439 30 L HA 0.468 4.810 4.340 0.002 0.000 0.259 30 L C 0.708 177.603 176.870 0.042 0.000 1.129 30 L CA -1.085 53.774 54.840 0.032 0.000 0.803 30 L CB 0.609 42.706 42.059 0.063 0.000 1.161 30 L HN 0.525 nan 8.230 nan 0.000 0.462 31 L N 0.363 121.628 121.223 0.070 0.000 2.479 31 L HA 0.010 4.351 4.340 0.002 0.000 0.270 31 L C 1.537 178.563 176.870 0.260 0.000 1.236 31 L CA -0.026 54.892 54.840 0.129 0.000 0.823 31 L CB 0.241 42.351 42.059 0.084 0.000 1.098 31 L HN 0.711 nan 8.230 nan 0.000 0.500 32 T N -0.559 114.175 114.554 0.301 0.000 2.929 32 T HA -0.128 4.224 4.350 0.002 0.000 0.271 32 T C 1.100 175.844 174.700 0.073 0.000 1.085 32 T CA 1.362 63.581 62.100 0.199 0.000 1.125 32 T CB -0.338 68.632 68.868 0.170 0.000 0.874 32 T HN 0.775 nan 8.240 nan 0.000 0.494 33 D N 0.604 121.047 120.400 0.072 0.000 2.336 33 D HA 0.064 4.705 4.640 0.002 0.000 0.229 33 D C 0.692 177.008 176.300 0.028 0.000 1.061 33 D CA 0.147 54.168 54.000 0.035 0.000 0.875 33 D CB -0.545 40.272 40.800 0.029 0.000 0.904 33 D HN 0.142 nan 8.370 nan 0.000 0.525 34 S N -1.439 114.289 115.700 0.045 0.000 3.358 34 S HA -0.276 4.196 4.470 0.002 0.000 0.309 34 S C 1.437 176.050 174.600 0.021 0.000 1.247 34 S CA 0.982 59.203 58.200 0.034 0.000 0.961 34 S CB -2.265 60.941 63.200 0.011 0.000 1.074 34 S HN 0.672 nan 8.310 nan 0.000 0.625 35 S N 0.793 116.506 115.700 0.022 0.000 2.406 35 S HA 0.073 4.545 4.470 0.002 0.000 0.228 35 S C 0.595 175.199 174.600 0.007 0.000 1.020 35 S CA 0.561 58.767 58.200 0.011 0.000 0.965 35 S CB -0.093 63.112 63.200 0.008 0.000 0.798 35 S HN 0.961 nan 8.310 nan 0.000 0.488 36 R N -0.750 119.757 120.500 0.012 0.000 2.741 36 R HA 0.476 4.818 4.340 0.002 0.000 0.276 36 R C -1.710 174.594 176.300 0.007 0.000 1.028 36 R CA -1.184 54.919 56.100 0.005 0.000 0.865 36 R CB 0.671 30.970 30.300 -0.001 0.000 1.268 36 R HN -0.037 nan 8.270 nan 0.000 0.475 37 R N 1.023 121.522 120.500 -0.001 0.000 2.537 37 R HA 0.053 4.395 4.340 0.002 0.000 0.280 37 R C -0.198 176.099 176.300 -0.005 0.000 1.058 37 R CA -0.184 55.912 56.100 -0.007 0.000 1.057 37 R CB 0.627 30.919 30.300 -0.012 0.000 0.973 37 R HN 0.544 nan 8.270 nan 0.000 0.438 38 E N 2.374 122.567 120.200 -0.012 0.000 2.392 38 E HA -0.052 4.299 4.350 0.002 0.000 0.264 38 E C -0.558 176.047 176.600 0.009 0.000 1.024 38 E CA -0.340 56.065 56.400 0.008 0.000 0.903 38 E CB 0.598 30.299 29.700 0.001 0.000 0.963 38 E HN 0.552 nan 8.360 nan 0.000 0.432 39 N N 2.445 121.166 118.700 0.034 0.000 2.485 39 N HA 0.105 4.847 4.740 0.002 0.000 0.280 39 N C -0.092 175.460 175.510 0.069 0.000 1.205 39 N CA -0.487 52.580 53.050 0.028 0.000 0.959 39 N CB 0.973 39.467 38.487 0.010 0.000 1.206 39 N HN 0.265 nan 8.380 nan 0.000 0.545 40 D N -0.246 120.179 120.400 0.040 0.000 2.144 40 D HA -0.046 4.596 4.640 0.002 0.000 0.200 40 D C 1.723 178.088 176.300 0.109 0.000 0.978 40 D CA 1.556 55.594 54.000 0.063 0.000 0.833 40 D CB -0.514 40.277 40.800 -0.016 0.000 0.961 40 D HN 0.681 nan 8.370 nan 0.000 0.470 41 A N 1.380 124.241 122.820 0.069 0.000 1.855 41 A HA -0.191 4.131 4.320 0.002 0.000 0.215 41 A C 2.052 179.733 177.584 0.163 0.000 1.191 41 A CA 1.799 53.885 52.037 0.082 0.000 0.613 41 A CB -0.653 18.363 19.000 0.028 0.000 0.829 41 A HN 0.415 nan 8.150 nan 0.000 0.442 42 E N -0.977 119.318 120.200 0.159 0.000 2.204 42 E HA -0.279 4.072 4.350 0.002 0.000 0.194 42 E C 1.786 178.617 176.600 0.384 0.000 0.989 42 E CA 1.484 58.022 56.400 0.230 0.000 0.824 42 E CB -0.586 29.183 29.700 0.114 0.000 0.756 42 E HN 0.779 nan 8.360 nan 0.000 0.477 43 H N 1.171 120.375 119.070 0.224 0.000 2.353 43 H HA 0.011 4.568 4.556 0.002 0.000 0.300 43 H C 1.962 177.435 175.328 0.242 0.000 1.090 43 H CA 2.186 58.371 56.048 0.229 0.000 1.327 43 H CB -0.066 29.782 29.762 0.144 0.000 1.383 43 H HN 0.078 nan 8.280 nan 0.000 0.508 44 S N -0.545 115.283 115.700 0.213 0.000 2.383 44 S HA -0.146 4.325 4.470 0.002 0.000 0.227 44 S C 1.735 176.417 174.600 0.136 0.000 1.026 44 S CA 0.907 59.206 58.200 0.165 0.000 0.981 44 S CB -0.537 62.780 63.200 0.194 0.000 0.818 44 S HN 0.694 nan 8.310 nan 0.000 0.472 45 W N 2.080 123.417 121.300 0.062 0.000 2.318 45 W HA -0.231 4.430 4.660 0.002 0.000 0.313 45 W C 2.058 178.627 176.519 0.083 0.000 1.221 45 W CA 1.911 59.294 57.345 0.062 0.000 1.266 45 W CB -0.883 28.599 29.460 0.037 0.000 1.150 45 W HN 0.478 nan 8.180 nan 0.000 0.496 46 H N -0.146 118.754 119.070 -0.284 0.000 2.326 46 H HA -0.174 4.384 4.556 0.002 0.000 0.301 46 H C 2.336 177.349 175.328 -0.526 0.000 1.081 46 H CA 2.312 57.965 56.048 -0.657 0.000 1.334 46 H CB -0.213 29.440 29.762 -0.182 0.000 1.385 46 H HN 0.320 nan 8.280 nan 0.000 0.504 47 I N -1.759 118.643 120.570 -0.280 0.000 2.500 47 I HA 0.016 4.187 4.170 0.002 0.000 0.252 47 I C 2.514 178.486 176.117 -0.241 0.000 1.142 47 I CA 1.115 62.232 61.300 -0.305 0.000 1.451 47 I CB -0.436 37.355 38.000 -0.348 0.000 1.093 47 I HN 0.166 nan 8.210 nan 0.000 0.430 48 A N 1.376 124.082 122.820 -0.190 0.000 1.902 48 A HA -0.043 4.278 4.320 0.002 0.000 0.217 48 A C 1.692 179.218 177.584 -0.098 0.000 1.181 48 A CA 1.796 53.758 52.037 -0.125 0.000 0.623 48 A CB -1.204 17.788 19.000 -0.013 0.000 0.818 48 A HN 0.543 nan 8.150 nan 0.000 0.443 52 F N 1.447 121.422 119.950 0.041 0.000 2.163 52 F HA 0.086 4.615 4.527 0.002 0.000 0.297 52 F C 2.122 177.942 175.800 0.034 0.000 1.094 52 F CA 1.861 59.882 58.000 0.035 0.000 1.290 52 F CB -0.418 38.587 39.000 0.009 0.000 1.017 52 F HN 0.170 nan 8.300 nan 0.000 0.483 53 L N -0.528 120.815 121.223 0.200 0.000 2.083 53 L HA -0.176 4.166 4.340 0.002 0.000 0.209 53 L C 1.607 178.558 176.870 0.134 0.000 1.083 53 L CA 1.180 56.097 54.840 0.129 0.000 0.752 53 L CB -0.519 41.590 42.059 0.083 0.000 0.899 53 L HN 0.156 nan 8.230 nan 0.000 0.433 54 L N -0.986 120.340 121.223 0.172 0.000 2.818 54 L HA 0.230 4.571 4.340 0.002 0.000 0.243 54 L C 2.223 179.277 176.870 0.305 0.000 1.185 54 L CA -0.238 54.780 54.840 0.298 0.000 0.988 54 L CB -0.139 42.093 42.059 0.289 0.000 1.292 54 L HN 0.075 nan 8.230 nan 0.000 0.519 55 A N 1.199 124.105 122.820 0.144 0.000 1.986 55 A HA -0.234 4.088 4.320 0.002 0.000 0.220 55 A C 2.234 179.716 177.584 -0.170 0.000 1.171 55 A CA 1.963 54.006 52.037 0.010 0.000 0.640 55 A CB -0.308 18.698 19.000 0.011 0.000 0.811 55 A HN 0.673 nan 8.150 nan 0.000 0.451 56 E N -1.458 118.578 120.200 -0.274 0.000 2.265 56 E HA -0.213 4.138 4.350 0.002 0.000 0.196 56 E C 1.109 177.420 176.600 -0.481 0.000 0.996 56 E CA 1.254 57.398 56.400 -0.427 0.000 0.832 56 E CB -0.456 28.913 29.700 -0.550 0.000 0.756 56 E HN 0.755 nan 8.360 nan 0.000 0.491 57 Y N 1.202 121.483 120.300 -0.031 0.000 2.490 57 Y HA 0.352 4.903 4.550 0.002 0.000 0.281 57 Y C 1.259 177.095 175.900 -0.107 0.000 1.174 57 Y CA 0.010 58.107 58.100 -0.004 0.000 1.295 57 Y CB -0.017 38.502 38.460 0.100 0.000 1.062 57 Y HN 0.094 nan 8.280 nan 0.000 0.522 58 A N 0.084 122.683 122.820 -0.367 0.000 2.322 58 A HA 0.240 4.562 4.320 0.002 0.000 0.269 58 A C -0.137 177.240 177.584 -0.346 0.000 1.094 58 A CA -0.684 50.903 52.037 -0.751 0.000 0.807 58 A CB 0.101 18.236 19.000 -1.441 0.000 1.047 58 A HN 0.132 nan 8.150 nan 0.000 0.487 59 D N 0.744 120.991 120.400 -0.256 0.000 2.419 59 D HA 0.049 4.691 4.640 0.002 0.000 0.236 59 D C 1.249 177.448 176.300 -0.168 0.000 1.165 59 D CA 0.362 54.270 54.000 -0.152 0.000 0.882 59 D CB 0.477 41.219 40.800 -0.098 0.000 1.201 59 D HN 0.640 nan 8.370 nan 0.000 0.443 60 E N 0.904 121.035 120.200 -0.115 0.000 2.160 60 E HA -0.209 4.143 4.350 0.002 0.000 0.195 60 E C 1.637 178.180 176.600 -0.095 0.000 0.991 60 E CA 1.129 57.468 56.400 -0.102 0.000 0.810 60 E CB -0.011 29.646 29.700 -0.071 0.000 0.742 60 E HN 0.490 nan 8.360 nan 0.000 0.466 61 A N 1.299 124.068 122.820 -0.085 0.000 2.119 61 A HA -0.012 4.310 4.320 0.002 0.000 0.217 61 A C 1.264 178.800 177.584 -0.080 0.000 1.153 61 A CA 0.251 52.246 52.037 -0.070 0.000 0.692 61 A CB -0.049 18.918 19.000 -0.054 0.000 0.799 61 A HN 0.015 nan 8.150 nan 0.000 0.458 62 V N 1.449 121.292 119.914 -0.119 0.000 2.655 62 V HA 0.011 4.133 4.120 0.002 0.000 0.300 62 V C 0.275 176.304 176.094 -0.108 0.000 1.044 62 V CA 0.138 62.362 62.300 -0.127 0.000 1.095 62 V CB 0.939 32.614 31.823 -0.246 0.000 0.952 62 V HN 0.542 nan 8.190 nan 0.000 0.485 63 Q N 4.145 123.904 119.800 -0.068 0.000 2.390 63 Q HA 0.313 4.655 4.340 0.002 0.000 0.249 63 Q C 0.563 176.530 176.000 -0.055 0.000 0.996 63 Q CA -0.570 55.203 55.803 -0.050 0.000 0.899 63 Q CB 1.341 30.060 28.738 -0.031 0.000 1.216 63 Q HN 0.614 nan 8.270 nan 0.000 0.465 64 I N 1.621 122.147 120.570 -0.073 0.000 2.252 64 I HA -0.166 4.006 4.170 0.002 0.000 0.245 64 I C 2.060 178.052 176.117 -0.208 0.000 1.102 64 I CA 1.432 62.653 61.300 -0.132 0.000 1.385 64 I CB -1.153 36.771 38.000 -0.127 0.000 1.064 64 I HN 0.743 nan 8.210 nan 0.000 0.414 65 G N 0.545 109.314 108.800 -0.051 0.000 2.442 65 G HA2 -0.300 3.662 3.960 0.002 0.000 0.219 65 G HA3 -0.300 3.662 3.960 0.002 0.000 0.219 65 G C 1.928 176.829 174.900 0.002 0.000 1.141 65 G CA 0.839 45.966 45.100 0.046 0.000 0.763 65 G HN 0.317 nan 8.290 nan 0.000 0.554 66 R N -0.278 120.214 120.500 -0.014 0.000 2.073 66 R HA 0.030 4.372 4.340 0.002 0.000 0.229 66 R C 2.628 178.916 176.300 -0.020 0.000 1.120 66 R CA 1.080 57.171 56.100 -0.015 0.000 0.967 66 R CB -0.313 29.974 30.300 -0.021 0.000 0.862 66 R HN 0.228 nan 8.270 nan 0.000 0.436 67 V N 1.213 121.107 119.914 -0.033 0.000 2.332 67 V HA -0.266 3.855 4.120 0.002 0.000 0.248 67 V C 2.471 178.522 176.094 -0.072 0.000 1.055 67 V CA 1.994 64.283 62.300 -0.018 0.000 1.038 67 V CB -0.771 31.080 31.823 0.046 0.000 0.651 67 V HN 0.557 nan 8.190 nan 0.000 0.450 68 A N -0.048 122.673 122.820 -0.165 0.000 1.883 68 A HA -0.200 4.121 4.320 0.002 0.000 0.217 68 A C 1.820 179.415 177.584 0.019 0.000 1.186 68 A CA 1.443 53.397 52.037 -0.138 0.000 0.624 68 A CB -0.424 18.440 19.000 -0.227 0.000 0.822 68 A HN 0.556 nan 8.150 nan 0.000 0.444 72 L N 1.189 122.502 121.223 0.150 0.000 2.131 72 L HA -0.139 4.202 4.340 0.002 0.000 0.210 72 L C 2.172 179.162 176.870 0.200 0.000 1.092 72 L CA 1.786 56.735 54.840 0.182 0.000 0.759 72 L CB -0.243 41.928 42.059 0.187 0.000 0.903 72 L HN 0.482 nan 8.230 nan 0.000 0.435 73 I N -4.047 116.671 120.570 0.248 0.000 3.956 73 I HA -0.048 4.124 4.170 0.002 0.000 0.333 73 I C 2.356 178.636 176.117 0.271 0.000 1.302 73 I CA 0.370 61.858 61.300 0.313 0.000 1.122 73 I CB -0.931 37.373 38.000 0.506 0.000 1.013 73 I HN 0.164 nan 8.210 nan 0.000 0.405 74 H N 0.125 119.236 119.070 0.068 0.000 2.456 74 H HA -0.064 4.494 4.556 0.002 0.000 0.296 74 H C 0.280 175.691 175.328 0.137 0.000 1.079 74 H CA 1.610 57.665 56.048 0.012 0.000 1.322 74 H CB -0.217 29.129 29.762 -0.693 0.000 1.388 74 H HN 0.334 nan 8.280 nan 0.000 0.538 75 D N 0.336 120.396 120.400 -0.566 0.000 2.398 75 D HA 0.181 4.823 4.640 0.002 0.000 0.210 75 D C 2.147 178.302 176.300 -0.242 0.000 1.094 75 D CA -0.209 53.542 54.000 -0.415 0.000 0.839 75 D CB 0.192 40.686 40.800 -0.511 0.000 0.963 75 D HN 0.387 nan 8.370 nan 0.000 0.506 76 I N 0.801 121.254 120.570 -0.196 0.000 2.248 76 I HA -0.275 3.896 4.170 0.002 0.000 0.248 76 I C 2.450 178.353 176.117 -0.357 0.000 1.107 76 I CA 0.918 62.064 61.300 -0.257 0.000 1.373 76 I CB -0.231 37.630 38.000 -0.231 0.000 1.055 76 I HN 0.009 nan 8.210 nan 0.000 0.418 77 V N -1.452 118.195 119.914 -0.444 0.000 2.546 77 V HA -0.259 3.863 4.120 0.002 0.000 0.254 77 V C 1.943 177.886 176.094 -0.251 0.000 1.076 77 V CA 1.779 63.810 62.300 -0.447 0.000 1.087 77 V CB -0.979 30.459 31.823 -0.643 0.000 0.674 77 V HN 0.475 nan 8.190 nan 0.000 0.470 78 E N 0.365 120.454 120.200 -0.185 0.000 2.338 78 E HA -0.066 4.285 4.350 0.002 0.000 0.197 78 E C 2.112 178.642 176.600 -0.117 0.000 1.007 78 E CA 1.324 57.657 56.400 -0.111 0.000 0.849 78 E CB -0.287 29.365 29.700 -0.079 0.000 0.774 78 E HN 0.682 nan 8.360 nan 0.000 0.506 79 I N 1.631 122.106 120.570 -0.158 0.000 2.185 79 I HA -0.315 3.857 4.170 0.002 0.000 0.246 79 I C 1.630 177.676 176.117 -0.119 0.000 1.088 79 I CA 1.373 62.585 61.300 -0.147 0.000 1.347 79 I CB -0.107 37.777 38.000 -0.193 0.000 1.041 79 I HN 0.018 nan 8.210 nan 0.000 0.415 80 D N -0.092 120.232 120.400 -0.127 0.000 2.324 80 D HA 0.114 4.755 4.640 0.002 0.000 0.212 80 D C 1.991 178.251 176.300 -0.067 0.000 0.984 80 D CA 0.995 54.939 54.000 -0.094 0.000 0.885 80 D CB 0.074 40.813 40.800 -0.101 0.000 0.996 80 D HN 0.255 nan 8.370 nan 0.000 0.505 81 A N 0.245 123.023 122.820 -0.070 0.000 2.178 81 A HA 0.516 4.837 4.320 0.002 0.000 0.211 81 A C 1.273 178.848 177.584 -0.015 0.000 1.157 81 A CA 0.976 52.993 52.037 -0.032 0.000 0.780 81 A CB -0.284 18.703 19.000 -0.022 0.000 0.828 81 A HN 0.270 nan 8.150 nan 0.000 0.476 82 G N -0.458 108.325 108.800 -0.028 0.000 2.829 82 G HA2 -0.099 3.863 3.960 0.002 0.000 0.628 82 G HA3 -0.099 3.863 3.960 0.002 0.000 0.628 82 G C -0.664 174.236 174.900 -0.000 0.000 1.412 82 G CA -0.022 45.069 45.100 -0.015 0.000 0.864 82 G HN 0.643 nan 8.290 nan 0.000 0.544 83 D N -0.291 120.114 120.400 0.007 0.000 2.210 83 D HA 0.637 5.279 4.640 0.002 0.000 0.249 83 D C 0.754 177.084 176.300 0.050 0.000 1.078 83 D CA 0.612 54.626 54.000 0.024 0.000 0.875 83 D CB 0.996 41.805 40.800 0.015 0.000 1.175 83 D HN 0.831 nan 8.370 nan 0.000 0.440 84 T N 0.841 115.435 114.554 0.067 0.000 2.841 84 T HA 0.393 4.745 4.350 0.002 0.000 0.283 84 T C -0.326 174.448 174.700 0.124 0.000 1.000 84 T CA -0.894 61.262 62.100 0.093 0.000 0.977 84 T CB 0.685 69.597 68.868 0.074 0.000 0.979 84 T HN 0.253 nan 8.240 nan 0.000 0.446 85 F N 3.428 123.361 119.950 -0.028 0.000 2.495 85 F HA 0.353 4.882 4.527 0.002 0.000 0.365 85 F C 1.367 177.127 175.800 -0.067 0.000 1.090 85 F CA -1.761 56.197 58.000 -0.069 0.000 1.235 85 F CB 0.425 39.370 39.000 -0.092 0.000 1.119 85 F HN 0.756 nan 8.300 nan 0.000 0.562 86 I N 4.786 124.955 120.570 -0.668 0.000 2.361 86 I HA -0.290 3.881 4.170 0.002 0.000 0.251 86 I C 1.725 177.458 176.117 -0.640 0.000 1.133 86 I CA 1.351 62.295 61.300 -0.594 0.000 1.413 86 I CB -0.287 37.339 38.000 -0.624 0.000 1.073 86 I HN 0.598 nan 8.210 nan 0.000 0.424 87 H N 0.282 118.925 119.070 -0.713 0.000 2.539 87 H HA 0.160 4.717 4.556 0.002 0.000 0.267 87 H C 0.195 175.507 175.328 -0.027 0.000 0.982 87 H CA 0.070 55.935 56.048 -0.305 0.000 1.146 87 H CB -0.355 29.266 29.762 -0.236 0.000 1.382 87 H HN 0.364 nan 8.280 nan 0.000 0.577 95 K N 0.581 121.018 120.400 0.062 0.000 2.026 95 K HA -0.093 4.228 4.320 0.002 0.000 0.208 95 K C 2.525 179.190 176.600 0.108 0.000 1.048 95 K CA 2.732 59.066 56.287 0.079 0.000 0.929 95 K CB -0.213 32.335 32.500 0.080 0.000 0.713 95 K HN 0.455 nan 8.250 nan 0.000 0.439 96 E N 0.870 121.134 120.200 0.107 0.000 2.077 96 E HA -0.204 4.147 4.350 0.002 0.000 0.193 96 E C 1.795 178.482 176.600 0.146 0.000 0.989 96 E CA 1.747 58.230 56.400 0.138 0.000 0.800 96 E CB -1.087 28.669 29.700 0.095 0.000 0.746 96 E HN 0.523 nan 8.360 nan 0.000 0.452 97 E N -0.109 120.152 120.200 0.102 0.000 2.072 97 E HA -0.159 4.193 4.350 0.002 0.000 0.191 97 E C 2.380 179.030 176.600 0.084 0.000 0.985 97 E CA 1.228 57.682 56.400 0.089 0.000 0.801 97 E CB -0.334 29.403 29.700 0.063 0.000 0.750 97 E HN 0.677 nan 8.360 nan 0.000 0.452 98 R N -0.168 120.375 120.500 0.072 0.000 2.081 98 R HA -0.076 4.266 4.340 0.002 0.000 0.235 98 R C 2.677 179.003 176.300 0.043 0.000 1.131 98 R CA 1.782 57.910 56.100 0.046 0.000 0.960 98 R CB -0.254 30.067 30.300 0.036 0.000 0.856 98 R HN 0.477 nan 8.270 nan 0.000 0.436 99 E N 0.044 120.299 120.200 0.093 0.000 2.107 99 E HA -0.182 4.170 4.350 0.002 0.000 0.191 99 E C 2.075 178.730 176.600 0.092 0.000 0.982 99 E CA 0.610 57.058 56.400 0.080 0.000 0.809 99 E CB -0.065 29.797 29.700 0.269 0.000 0.756 99 E HN 0.227 nan 8.360 nan 0.000 0.459 100 R N 1.375 122.018 120.500 0.239 0.000 2.083 100 R HA -0.201 4.141 4.340 0.002 0.000 0.237 100 R C 2.551 178.926 176.300 0.125 0.000 1.137 100 R CA 2.299 58.552 56.100 0.254 0.000 0.951 100 R CB -0.179 30.252 30.300 0.219 0.000 0.851 100 R HN 0.032 nan 8.270 nan 0.000 0.434 101 K N 0.317 120.760 120.400 0.072 0.000 2.057 101 K HA 0.020 4.342 4.320 0.002 0.000 0.206 101 K C 2.127 178.720 176.600 -0.011 0.000 1.050 101 K CA 1.461 57.769 56.287 0.035 0.000 0.935 101 K CB -1.095 31.419 32.500 0.025 0.000 0.715 101 K HN 0.510 nan 8.250 nan 0.000 0.439 102 A N 1.167 123.952 122.820 -0.059 0.000 1.883 102 A HA 0.188 4.509 4.320 0.002 0.000 0.217 102 A C 2.811 180.276 177.584 -0.199 0.000 1.186 102 A CA 2.361 54.312 52.037 -0.144 0.000 0.624 102 A CB -0.974 17.909 19.000 -0.196 0.000 0.822 102 A HN 0.942 nan 8.150 nan 0.000 0.444 103 A N -0.171 122.527 122.820 -0.202 0.000 1.908 103 A HA 0.116 4.437 4.320 0.002 0.000 0.218 103 A C 2.533 180.192 177.584 0.125 0.000 1.181 103 A CA 2.319 54.310 52.037 -0.077 0.000 0.627 103 A CB -1.111 17.922 19.000 0.054 0.000 0.818 103 A HN 1.134 nan 8.150 nan 0.000 0.445 104 A N -0.450 122.435 122.820 0.108 0.000 1.908 104 A HA -0.197 4.124 4.320 0.002 0.000 0.218 104 A C 2.285 179.908 177.584 0.064 0.000 1.181 104 A CA 1.886 53.990 52.037 0.111 0.000 0.627 104 A CB -0.495 18.557 19.000 0.087 0.000 0.818 104 A HN 0.573 nan 8.150 nan 0.000 0.445 105 R N -0.695 119.809 120.500 0.007 0.000 2.062 105 R HA 0.003 4.345 4.340 0.002 0.000 0.229 105 R C 2.052 178.340 176.300 -0.021 0.000 1.128 105 R CA 1.425 57.519 56.100 -0.011 0.000 0.960 105 R CB -0.331 29.946 30.300 -0.039 0.000 0.855 105 R HN 0.500 nan 8.270 nan 0.000 0.432 106 L N -0.379 120.779 121.223 -0.107 0.000 2.007 106 L HA -0.086 4.256 4.340 0.002 0.000 0.205 106 L C 2.213 179.099 176.870 0.027 0.000 1.073 106 L CA 1.126 55.882 54.840 -0.141 0.000 0.744 106 L CB -0.435 41.382 42.059 -0.403 0.000 0.898 106 L HN 0.131 nan 8.230 nan 0.000 0.435 107 F N 0.163 120.195 119.950 0.135 0.000 2.269 107 F HA -0.072 4.456 4.527 0.002 0.000 0.301 107 F C 2.409 178.182 175.800 -0.045 0.000 1.082 107 F CA 0.961 58.956 58.000 -0.008 0.000 1.360 107 F CB -1.462 37.547 39.000 0.014 0.000 1.041 107 F HN 0.033 nan 8.300 nan 0.000 0.512 108 G N 0.051 108.945 108.800 0.157 0.000 2.498 108 G HA2 -0.166 3.796 3.960 0.002 0.000 0.219 108 G HA3 -0.166 3.796 3.960 0.002 0.000 0.219 108 G C 1.698 176.636 174.900 0.065 0.000 1.119 108 G CA 0.428 45.584 45.100 0.092 0.000 0.766 108 G HN 0.366 nan 8.290 nan 0.000 0.552 109 L N -0.356 120.921 121.223 0.091 0.000 2.201 109 L HA 0.150 4.491 4.340 0.002 0.000 0.212 109 L C 1.345 178.245 176.870 0.050 0.000 1.105 109 L CA -0.033 54.866 54.840 0.099 0.000 0.775 109 L CB -0.346 41.829 42.059 0.194 0.000 0.913 109 L HN 0.138 nan 8.230 nan 0.000 0.440 110 L N -0.220 120.978 121.223 -0.041 0.000 2.466 110 L HA 0.194 4.536 4.340 0.002 0.000 0.257 110 L C -1.901 174.943 176.870 -0.044 0.000 1.189 110 L CA -1.984 52.785 54.840 -0.119 0.000 0.813 110 L CB -0.195 41.676 42.059 -0.312 0.000 1.118 110 L HN -0.206 nan 8.230 nan 0.000 0.471 111 P HA 0.030 nan 4.420 nan 0.000 0.268 111 P C -2.185 175.113 177.300 -0.002 0.000 1.208 111 P CA -0.993 62.101 63.100 -0.009 0.000 0.777 111 P CB -0.060 31.637 31.700 -0.005 0.000 0.875 112 P HA -0.211 nan 4.420 nan 0.000 0.216 112 P C 1.152 178.462 177.300 0.017 0.000 1.150 112 P CA 1.584 64.693 63.100 0.016 0.000 0.837 112 P CB -0.232 31.477 31.700 0.016 0.000 0.786 113 D N -0.165 120.245 120.400 0.016 0.000 2.097 113 D HA -0.222 4.419 4.640 0.002 0.000 0.195 113 D C 1.745 178.065 176.300 0.033 0.000 0.989 113 D CA 1.521 55.532 54.000 0.019 0.000 0.827 113 D CB -1.039 39.772 40.800 0.019 0.000 0.966 113 D HN 0.262 nan 8.370 nan 0.000 0.456 114 Q N 0.278 120.105 119.800 0.045 0.000 2.172 114 Q HA 0.079 4.420 4.340 0.002 0.000 0.200 114 Q C 2.450 178.504 176.000 0.090 0.000 0.964 114 Q CA 1.161 57.030 55.803 0.110 0.000 0.855 114 Q CB -0.148 28.615 28.738 0.042 0.000 0.918 114 Q HN 0.422 nan 8.270 nan 0.000 0.444 115 A N 1.379 124.211 122.820 0.018 0.000 1.883 115 A HA -0.192 4.130 4.320 0.002 0.000 0.217 115 A C 2.302 179.908 177.584 0.036 0.000 1.186 115 A CA 1.800 53.860 52.037 0.039 0.000 0.624 115 A CB -0.825 18.205 19.000 0.050 0.000 0.822 115 A HN 0.401 nan 8.150 nan 0.000 0.444 116 A N -0.536 122.299 122.820 0.025 0.000 1.898 116 A HA -0.159 4.163 4.320 0.002 0.000 0.216 116 A C 2.066 179.628 177.584 -0.037 0.000 1.181 116 A CA 1.780 53.820 52.037 0.006 0.000 0.620 116 A CB -0.547 18.458 19.000 0.009 0.000 0.819 116 A HN 0.698 nan 8.150 nan 0.000 0.442 117 E N -1.384 118.793 120.200 -0.039 0.000 2.031 117 E HA -0.230 4.122 4.350 0.002 0.000 0.193 117 E C 1.783 178.236 176.600 -0.245 0.000 0.994 117 E CA 1.559 57.881 56.400 -0.130 0.000 0.800 117 E CB -0.286 29.335 29.700 -0.133 0.000 0.752 117 E HN 0.708 nan 8.360 nan 0.000 0.447 118 Y N 0.556 120.690 120.300 -0.277 0.000 2.286 118 Y HA -0.046 4.506 4.550 0.002 0.000 0.293 118 Y C 2.764 178.170 175.900 -0.825 0.000 1.124 118 Y CA 1.143 58.951 58.100 -0.486 0.000 1.178 118 Y CB -0.085 38.074 38.460 -0.503 0.000 1.010 118 Y HN 0.040 nan 8.280 nan 0.000 0.536 119 S N -0.073 115.264 115.700 -0.605 0.000 2.359 119 S HA -0.256 4.215 4.470 0.002 0.000 0.224 119 S C 2.338 176.931 174.600 -0.012 0.000 1.035 119 S CA 1.204 59.224 58.200 -0.300 0.000 1.018 119 S CB -0.657 62.565 63.200 0.037 0.000 0.876 119 S HN 0.524 nan 8.310 nan 0.000 0.448 120 A N 0.970 123.750 122.820 -0.067 0.000 1.930 120 A HA -0.001 4.320 4.320 0.002 0.000 0.217 120 A C 2.100 179.645 177.584 -0.064 0.000 1.175 120 A CA 1.146 53.154 52.037 -0.049 0.000 0.627 120 A CB -0.620 18.343 19.000 -0.061 0.000 0.815 120 A HN 0.404 nan 8.150 nan 0.000 0.443 121 L N -1.591 119.572 121.223 -0.100 0.000 2.046 121 L HA -0.113 4.228 4.340 0.002 0.000 0.208 121 L C 2.179 179.088 176.870 0.065 0.000 1.077 121 L CA 2.147 56.949 54.840 -0.064 0.000 0.747 121 L CB -0.620 41.346 42.059 -0.156 0.000 0.896 121 L HN 0.692 nan 8.230 nan 0.000 0.432 122 W N 0.014 121.289 121.300 -0.043 0.000 2.355 122 W HA -0.195 4.467 4.660 0.002 0.000 0.309 122 W C 2.353 178.968 176.519 0.160 0.000 1.206 122 W CA 1.513 58.927 57.345 0.115 0.000 1.284 122 W CB -0.314 29.251 29.460 0.175 0.000 1.145 122 W HN 0.155 nan 8.180 nan 0.000 0.502 123 Q N 0.442 120.029 119.800 -0.356 0.000 2.170 123 Q HA -0.241 4.100 4.340 0.002 0.000 0.203 123 Q C 2.074 177.876 176.000 -0.330 0.000 0.976 123 Q CA 2.007 57.459 55.803 -0.584 0.000 0.858 123 Q CB -0.653 27.895 28.738 -0.317 0.000 0.907 123 Q HN 0.626 nan 8.270 nan 0.000 0.433 124 E N -0.130 119.971 120.200 -0.164 0.000 2.077 124 E HA -0.220 4.131 4.350 0.002 0.000 0.193 124 E C 1.865 178.416 176.600 -0.081 0.000 0.989 124 E CA 0.826 57.165 56.400 -0.102 0.000 0.800 124 E CB -0.171 29.497 29.700 -0.054 0.000 0.746 124 E HN 0.336 nan 8.360 nan 0.000 0.452 125 Y N 1.765 121.978 120.300 -0.145 0.000 2.128 125 Y HA -0.222 4.329 4.550 0.002 0.000 0.284 125 Y C 2.075 177.891 175.900 -0.141 0.000 1.154 125 Y CA 2.055 60.096 58.100 -0.098 0.000 1.149 125 Y CB -0.021 38.443 38.460 0.006 0.000 0.976 125 Y HN 0.046 nan 8.280 nan 0.000 0.505 126 E N 0.183 120.216 120.200 -0.278 0.000 2.150 126 E HA -0.165 4.186 4.350 0.002 0.000 0.193 126 E C 2.346 178.766 176.600 -0.300 0.000 0.985 126 E CA 1.062 57.262 56.400 -0.333 0.000 0.814 126 E CB -0.551 28.907 29.700 -0.402 0.000 0.752 126 E HN 0.594 nan 8.360 nan 0.000 0.466 127 A N 1.505 124.168 122.820 -0.262 0.000 2.014 127 A HA -0.144 4.177 4.320 0.002 0.000 0.218 127 A C 1.097 178.575 177.584 -0.177 0.000 1.163 127 A CA 0.978 52.902 52.037 -0.189 0.000 0.652 127 A CB -0.570 18.338 19.000 -0.153 0.000 0.808 127 A HN 0.385 nan 8.150 nan 0.000 0.449 128 R N -1.137 119.231 120.500 -0.220 0.000 3.405 128 R HA -0.226 4.115 4.340 0.002 0.000 0.258 128 R C 0.239 176.467 176.300 -0.120 0.000 1.030 128 R CA 1.323 57.303 56.100 -0.200 0.000 0.691 128 R CB -2.214 27.937 30.300 -0.249 0.000 1.093 128 R HN 0.556 nan 8.270 nan 0.000 0.448 129 E N 0.795 120.936 120.200 -0.098 0.000 2.332 129 E HA -0.002 4.349 4.350 0.002 0.000 0.202 129 E C 0.519 177.089 176.600 -0.051 0.000 0.877 129 E CA 1.179 57.538 56.400 -0.068 0.000 0.979 129 E CB 0.483 30.145 29.700 -0.064 0.000 0.969 129 E HN 0.599 nan 8.360 nan 0.000 0.495 130 T N -1.688 112.836 114.554 -0.049 0.000 2.813 130 T HA 0.368 4.720 4.350 0.002 0.000 0.297 130 T C 1.346 176.033 174.700 -0.020 0.000 1.036 130 T CA 0.177 62.257 62.100 -0.034 0.000 1.044 130 T CB 1.587 70.436 68.868 -0.032 0.000 0.993 130 T HN 0.019 nan 8.240 nan 0.000 0.535 131 A N 1.358 124.168 122.820 -0.016 0.000 1.892 131 A HA -0.129 4.192 4.320 0.002 0.000 0.218 131 A C 2.051 179.649 177.584 0.024 0.000 1.188 131 A CA 1.931 53.964 52.037 -0.006 0.000 0.631 131 A CB -1.093 17.891 19.000 -0.027 0.000 0.822 131 A HN 0.913 nan 8.150 nan 0.000 0.447 132 D N -0.070 120.340 120.400 0.017 0.000 2.117 132 D HA -0.044 4.597 4.640 0.002 0.000 0.197 132 D C 2.239 178.586 176.300 0.079 0.000 0.987 132 D CA 1.606 55.637 54.000 0.052 0.000 0.829 132 D CB -0.520 40.294 40.800 0.024 0.000 0.961 132 D HN 0.434 nan 8.370 nan 0.000 0.460 133 A N 0.855 123.695 122.820 0.035 0.000 1.933 133 A HA -0.169 4.152 4.320 0.002 0.000 0.218 133 A C 2.170 179.739 177.584 -0.025 0.000 1.175 133 A CA 1.182 53.225 52.037 0.010 0.000 0.628 133 A CB -0.379 18.586 19.000 -0.057 0.000 0.814 133 A HN 0.115 nan 8.150 nan 0.000 0.444 134 R N -2.173 118.326 120.500 -0.001 0.000 2.092 134 R HA -0.061 4.280 4.340 0.002 0.000 0.231 134 R C 1.956 178.297 176.300 0.069 0.000 1.119 134 R CA 1.454 57.555 56.100 0.003 0.000 0.970 134 R CB -0.405 29.905 30.300 0.016 0.000 0.864 134 R HN 0.569 nan 8.270 nan 0.000 0.440 135 F N 1.446 121.372 119.950 -0.041 0.000 2.146 135 F HA -0.052 4.476 4.527 0.002 0.000 0.298 135 F C 2.252 178.034 175.800 -0.030 0.000 1.096 135 F CA 0.986 58.965 58.000 -0.034 0.000 1.275 135 F CB -0.491 38.485 39.000 -0.039 0.000 1.008 135 F HN -0.030 nan 8.300 nan 0.000 0.480 136 A N -0.036 122.783 122.820 -0.002 0.000 1.873 136 A HA -0.321 4.001 4.320 0.002 0.000 0.218 136 A C 1.976 179.537 177.584 -0.037 0.000 1.193 136 A CA 2.333 54.348 52.037 -0.036 0.000 0.629 136 A CB -1.430 17.668 19.000 0.163 0.000 0.826 136 A HN 0.482 nan 8.150 nan 0.000 0.447 137 D N -0.732 119.641 120.400 -0.044 0.000 2.144 137 D HA -0.012 4.630 4.640 0.002 0.000 0.199 137 D C 2.019 178.255 176.300 -0.107 0.000 0.984 137 D CA 1.554 55.485 54.000 -0.115 0.000 0.834 137 D CB -0.184 40.465 40.800 -0.252 0.000 0.955 137 D HN 0.371 nan 8.370 nan 0.000 0.465 138 A N 0.017 122.759 122.820 -0.130 0.000 1.902 138 A HA -0.119 4.203 4.320 0.002 0.000 0.217 138 A C 2.345 179.818 177.584 -0.185 0.000 1.181 138 A CA 1.217 53.176 52.037 -0.131 0.000 0.623 138 A CB -0.856 18.081 19.000 -0.106 0.000 0.818 138 A HN 0.363 nan 8.150 nan 0.000 0.443 139 L N -0.795 120.239 121.223 -0.314 0.000 2.056 139 L HA -0.182 4.160 4.340 0.002 0.000 0.207 139 L C 2.378 179.133 176.870 -0.191 0.000 1.078 139 L CA 1.719 56.368 54.840 -0.318 0.000 0.749 139 L CB -0.609 41.181 42.059 -0.448 0.000 0.901 139 L HN 0.419 nan 8.230 nan 0.000 0.433 140 D N -0.139 120.179 120.400 -0.138 0.000 2.144 140 D HA -0.165 4.477 4.640 0.002 0.000 0.199 140 D C 2.339 178.651 176.300 0.021 0.000 0.984 140 D CA 1.074 55.050 54.000 -0.040 0.000 0.834 140 D CB 0.195 41.004 40.800 0.015 0.000 0.955 140 D HN 0.030 nan 8.370 nan 0.000 0.465 141 R N -0.346 120.148 120.500 -0.010 0.000 2.161 141 R HA 0.018 4.359 4.340 0.002 0.000 0.213 141 R C 2.139 178.462 176.300 0.039 0.000 1.055 141 R CA 0.187 56.297 56.100 0.017 0.000 0.996 141 R CB -0.541 29.759 30.300 -0.001 0.000 0.901 141 R HN 0.298 nan 8.270 nan 0.000 0.456 142 L N 1.594 122.815 121.223 -0.004 0.000 2.072 142 L HA -0.112 4.229 4.340 0.002 0.000 0.205 142 L C 2.506 179.391 176.870 0.024 0.000 1.079 142 L CA 1.754 56.602 54.840 0.013 0.000 0.752 142 L CB -0.535 41.494 42.059 -0.049 0.000 0.906 142 L HN 0.055 nan 8.230 nan 0.000 0.436 143 Q N 0.001 119.784 119.800 -0.029 0.000 2.096 143 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 143 Q C -0.468 175.558 176.000 0.045 0.000 0.982 143 Q CA 2.356 58.125 55.803 -0.057 0.000 0.850 143 Q CB -1.317 27.319 28.738 -0.170 0.000 0.901 143 Q HN 0.384 nan 8.270 nan 0.000 0.422 144 P HA -0.068 nan 4.420 nan 0.000 0.223 144 P C 1.404 178.753 177.300 0.081 0.000 1.151 144 P CA 0.896 64.058 63.100 0.102 0.000 0.787 144 P CB -0.232 31.536 31.700 0.114 0.000 0.788 145 L N -1.368 119.949 121.223 0.157 0.000 2.056 145 L HA -0.130 4.211 4.340 0.002 0.000 0.207 145 L C 2.499 179.472 176.870 0.171 0.000 1.078 145 L CA 1.319 56.299 54.840 0.233 0.000 0.749 145 L CB -1.195 41.050 42.059 0.310 0.000 0.901 145 L HN -0.052 nan 8.230 nan 0.000 0.433 146 L N -0.696 120.617 121.223 0.151 0.000 2.012 146 L HA -0.273 4.069 4.340 0.002 0.000 0.210 146 L C 2.720 179.665 176.870 0.125 0.000 1.073 146 L CA 1.627 56.557 54.840 0.151 0.000 0.748 146 L CB -0.884 41.231 42.059 0.093 0.000 0.891 146 L HN 0.334 nan 8.230 nan 0.000 0.431 147 H N 0.349 119.420 119.070 0.002 0.000 2.293 147 H HA -0.145 4.412 4.556 0.003 0.000 0.300 147 H C 2.225 177.473 175.328 -0.134 0.000 1.082 147 H CA 1.942 57.970 56.048 -0.034 0.000 1.308 147 H CB 0.035 29.779 29.762 -0.029 0.000 1.375 147 H HN 0.194 nan 8.280 nan 0.000 0.495 148 N N -0.394 118.106 118.700 -0.333 0.000 2.166 148 N HA -0.172 4.570 4.740 0.002 0.000 0.186 148 N C 1.815 177.057 175.510 -0.447 0.000 1.019 148 N CA 1.239 53.876 53.050 -0.688 0.000 0.856 148 N CB -0.404 37.044 38.487 -1.733 0.000 0.993 148 N HN 0.322 nan 8.380 nan 0.000 0.426 149 F N 2.169 121.974 119.950 -0.242 0.000 2.134 149 F HA -0.171 4.358 4.527 0.002 0.000 0.299 149 F C 2.534 178.241 175.800 -0.155 0.000 1.097 149 F CA 1.393 59.385 58.000 -0.012 0.000 1.264 149 F CB -0.134 38.956 39.000 0.150 0.000 1.001 149 F HN -0.026 nan 8.300 nan 0.000 0.479 150 E N -0.142 120.072 120.200 0.022 0.000 2.110 150 E HA -0.196 4.155 4.350 0.002 0.000 0.193 150 E C 1.780 178.218 176.600 -0.269 0.000 0.988 150 E CA 1.904 58.265 56.400 -0.065 0.000 0.804 150 E CB -0.509 29.174 29.700 -0.027 0.000 0.745 150 E HN 0.382 nan 8.360 nan 0.000 0.458 151 T N -2.186 112.109 114.554 -0.431 0.000 3.163 151 T HA 0.180 4.532 4.350 0.002 0.000 0.252 151 T C -0.204 174.198 174.700 -0.497 0.000 1.056 151 T CA 0.226 62.071 62.100 -0.426 0.000 0.947 151 T CB -0.395 68.186 68.868 -0.478 0.000 1.016 151 T HN 0.275 nan 8.240 nan 0.000 0.554 152 E N 0.662 120.370 120.200 -0.820 0.000 2.320 152 E HA -0.178 4.173 4.350 0.002 0.000 0.234 152 E C 0.802 177.033 176.600 -0.614 0.000 1.183 152 E CA 0.322 55.901 56.400 -1.368 0.000 0.713 152 E CB -2.039 27.104 29.700 -0.928 0.000 1.226 152 E HN 0.996 nan 8.360 nan 0.000 0.382 153 G N -1.467 107.111 108.800 -0.370 0.000 2.171 153 G HA2 -0.281 3.680 3.960 0.002 0.000 0.238 153 G HA3 -0.281 3.680 3.960 0.002 0.000 0.238 153 G C 0.741 175.617 174.900 -0.040 0.000 1.039 153 G CA 0.308 45.417 45.100 0.016 0.000 0.759 153 G HN 0.732 nan 8.290 nan 0.000 0.501 154 G N -0.822 107.872 108.800 -0.177 0.000 2.448 154 G HA2 0.071 4.032 3.960 0.002 0.000 0.219 154 G HA3 0.071 4.032 3.960 0.002 0.000 0.219 154 G C 1.485 176.411 174.900 0.043 0.000 1.127 154 G CA 2.309 47.367 45.100 -0.069 0.000 0.766 154 G HN 0.711 nan 8.290 nan 0.000 0.552 155 T N -0.962 113.618 114.554 0.043 0.000 3.046 155 T HA 0.019 4.371 4.350 0.002 0.000 0.242 155 T C 1.957 176.884 174.700 0.378 0.000 1.018 155 T CA 0.118 62.328 62.100 0.183 0.000 1.131 155 T CB -0.071 68.875 68.868 0.131 0.000 0.904 155 T HN 0.309 nan 8.240 nan 0.000 0.459 156 W N 2.620 124.070 121.300 0.249 0.000 2.333 156 W HA 0.035 4.696 4.660 0.003 0.000 0.316 156 W C 2.185 178.799 176.519 0.159 0.000 1.215 156 W CA 0.663 58.133 57.345 0.207 0.000 1.278 156 W CB -0.940 28.601 29.460 0.135 0.000 1.154 156 W HN 0.314 nan 8.180 nan 0.000 0.486 157 K N -0.492 120.118 120.400 0.351 0.000 2.002 157 K HA -0.168 4.153 4.320 0.002 0.000 0.209 157 K C -0.023 176.637 176.600 0.100 0.000 1.048 157 K CA 1.904 58.305 56.287 0.190 0.000 0.930 157 K CB -1.690 30.887 32.500 0.129 0.000 0.714 157 K HN 0.066 nan 8.250 nan 0.000 0.438 158 P HA -0.115 nan 4.420 nan 0.000 0.230 158 P C 0.120 177.233 177.300 -0.310 0.000 1.158 158 P CA 1.409 64.419 63.100 -0.151 0.000 0.769 158 P CB 0.032 31.590 31.700 -0.236 0.000 0.807 159 H N -1.342 117.767 119.070 0.065 0.000 2.594 159 H HA 0.393 4.950 4.556 0.002 0.000 0.279 159 H C 1.300 176.715 175.328 0.145 0.000 1.042 159 H CA 0.430 56.534 56.048 0.093 0.000 1.177 159 H CB -0.292 29.542 29.762 0.121 0.000 1.524 159 H HN 0.063 nan 8.280 nan 0.000 0.537 160 G N 1.172 110.075 108.800 0.171 0.000 2.283 160 G HA2 -0.298 3.663 3.960 0.002 0.000 0.280 160 G HA3 -0.298 3.663 3.960 0.002 0.000 0.280 160 G C 0.063 175.026 174.900 0.105 0.000 1.029 160 G CA 0.414 45.584 45.100 0.117 0.000 0.840 160 G HN 0.263 nan 8.290 nan 0.000 0.505 161 V N 0.937 120.933 119.914 0.137 0.000 2.715 161 V HA 0.603 4.724 4.120 0.002 0.000 0.299 161 V C 1.145 177.153 176.094 -0.144 0.000 1.054 161 V CA 0.500 62.780 62.300 -0.033 0.000 1.077 161 V CB 1.238 33.030 31.823 -0.052 0.000 0.972 161 V HN 0.781 nan 8.190 nan 0.000 0.484 162 T N 1.709 116.137 114.554 -0.210 0.000 2.942 162 T HA 0.413 4.764 4.350 0.002 0.000 0.289 162 T C 0.922 175.458 174.700 -0.273 0.000 1.044 162 T CA -0.771 61.213 62.100 -0.193 0.000 1.023 162 T CB 1.771 70.572 68.868 -0.112 0.000 1.123 162 T HN 0.518 nan 8.240 nan 0.000 0.512 163 R N 0.300 120.662 120.500 -0.231 0.000 2.103 163 R HA -0.145 4.196 4.340 0.002 0.000 0.242 163 R C 2.416 178.624 176.300 -0.153 0.000 1.142 163 R CA 1.780 57.749 56.100 -0.218 0.000 0.960 163 R CB -1.099 29.108 30.300 -0.155 0.000 0.858 163 R HN 0.841 nan 8.270 nan 0.000 0.439 164 A N 0.926 123.679 122.820 -0.111 0.000 1.892 164 A HA -0.219 4.102 4.320 0.002 0.000 0.218 164 A C 2.312 179.861 177.584 -0.059 0.000 1.188 164 A CA 2.137 54.132 52.037 -0.070 0.000 0.631 164 A CB -0.443 18.527 19.000 -0.049 0.000 0.822 164 A HN 0.310 nan 8.150 nan 0.000 0.447 165 K N -1.115 119.234 120.400 -0.086 0.000 2.097 165 K HA 0.005 4.327 4.320 0.002 0.000 0.205 165 K C 2.074 178.691 176.600 0.027 0.000 1.050 165 K CA 1.180 57.447 56.287 -0.033 0.000 0.938 165 K CB -1.005 31.425 32.500 -0.116 0.000 0.718 165 K HN 0.445 nan 8.250 nan 0.000 0.442 166 V N 1.835 121.696 119.914 -0.089 0.000 2.323 166 V HA -0.181 3.941 4.120 0.002 0.000 0.244 166 V C 1.984 178.086 176.094 0.013 0.000 1.041 166 V CA 1.902 64.197 62.300 -0.007 0.000 1.025 166 V CB -0.561 31.151 31.823 -0.185 0.000 0.656 166 V HN 0.368 nan 8.190 nan 0.000 0.451 167 D N 0.795 121.173 120.400 -0.037 0.000 2.149 167 D HA -0.157 4.485 4.640 0.002 0.000 0.198 167 D C 2.337 178.637 176.300 0.001 0.000 0.990 167 D CA 1.909 55.897 54.000 -0.020 0.000 0.839 167 D CB -0.209 40.569 40.800 -0.037 0.000 0.948 167 D HN 0.531 nan 8.370 nan 0.000 0.460 168 K N 0.613 121.018 120.400 0.007 0.000 2.211 168 K HA -0.061 4.260 4.320 0.002 0.000 0.204 168 K C 2.200 178.809 176.600 0.014 0.000 1.047 168 K CA 0.876 57.169 56.287 0.011 0.000 0.935 168 K CB -0.910 31.600 32.500 0.017 0.000 0.728 168 K HN 0.264 nan 8.250 nan 0.000 0.452 169 L N -0.171 121.071 121.223 0.033 0.000 2.446 169 L HA 0.152 4.494 4.340 0.002 0.000 0.219 169 L C 2.431 179.314 176.870 0.022 0.000 1.116 169 L CA 0.117 54.972 54.840 0.024 0.000 0.844 169 L CB -0.149 41.938 42.059 0.047 0.000 0.970 169 L HN 0.218 nan 8.230 nan 0.000 0.457 170 L N 0.424 121.664 121.223 0.028 0.000 2.079 170 L HA -0.162 4.179 4.340 0.002 0.000 0.210 170 L C -0.283 176.594 176.870 0.013 0.000 1.081 170 L CA 1.417 56.273 54.840 0.027 0.000 0.752 170 L CB -1.594 40.479 42.059 0.023 0.000 0.896 170 L HN 0.233 nan 8.230 nan 0.000 0.433 171 P HA -0.134 nan 4.420 nan 0.000 0.222 171 P C 1.332 178.628 177.300 -0.007 0.000 1.147 171 P CA 1.207 64.306 63.100 -0.002 0.000 0.790 171 P CB -0.021 31.674 31.700 -0.008 0.000 0.780 172 R N -0.897 119.595 120.500 -0.014 0.000 2.115 172 R HA 0.003 4.345 4.340 0.002 0.000 0.230 172 R C 2.180 178.468 176.300 -0.020 0.000 1.111 172 R CA 1.012 57.095 56.100 -0.028 0.000 0.976 172 R CB -0.659 29.614 30.300 -0.045 0.000 0.870 172 R HN 0.257 nan 8.270 nan 0.000 0.445 173 I N 0.122 120.689 120.570 -0.005 0.000 2.286 173 I HA -0.187 3.985 4.170 0.002 0.000 0.245 173 I C 2.361 178.489 176.117 0.019 0.000 1.104 173 I CA 1.031 62.331 61.300 0.000 0.000 1.397 173 I CB -0.197 37.812 38.000 0.015 0.000 1.072 173 I HN 0.096 nan 8.210 nan 0.000 0.417 174 E N 1.789 122.001 120.200 0.020 0.000 2.118 174 E HA -0.236 4.116 4.350 0.002 0.000 0.195 174 E C 2.112 178.730 176.600 0.030 0.000 0.992 174 E CA 1.720 58.136 56.400 0.026 0.000 0.804 174 E CB -0.133 29.576 29.700 0.016 0.000 0.741 174 E HN 0.428 nan 8.360 nan 0.000 0.458 175 A N -0.173 122.658 122.820 0.018 0.000 2.019 175 A HA -0.030 4.291 4.320 0.002 0.000 0.219 175 A C 2.341 179.953 177.584 0.046 0.000 1.164 175 A CA 1.643 53.690 52.037 0.017 0.000 0.644 175 A CB -0.926 18.071 19.000 -0.005 0.000 0.805 175 A HN 0.415 nan 8.150 nan 0.000 0.449 176 G N -2.018 106.826 108.800 0.073 0.000 2.539 176 G HA2 0.323 4.285 3.960 0.002 0.000 0.215 176 G HA3 0.323 4.285 3.960 0.002 0.000 0.215 176 G C 0.419 175.465 174.900 0.243 0.000 1.141 176 G CA 1.041 46.246 45.100 0.174 0.000 0.806 176 G HN 0.867 nan 8.290 nan 0.000 0.533 177 S N -1.344 114.451 115.700 0.158 0.000 2.590 177 S HA 0.334 4.805 4.470 0.002 0.000 0.286 177 S C 0.650 175.304 174.600 0.089 0.000 1.147 177 S CA -0.360 57.933 58.200 0.155 0.000 0.963 177 S CB 1.364 64.711 63.200 0.244 0.000 1.124 177 S HN -0.023 nan 8.310 nan 0.000 0.458 178 K N 3.054 123.497 120.400 0.071 0.000 2.097 178 K HA -0.056 4.265 4.320 0.002 0.000 0.206 178 K C 2.124 178.750 176.600 0.044 0.000 1.049 178 K CA 1.784 58.100 56.287 0.049 0.000 0.933 178 K CB -0.535 31.989 32.500 0.040 0.000 0.717 178 K HN 0.658 nan 8.250 nan 0.000 0.442 179 R N 0.943 121.474 120.500 0.051 0.000 2.066 179 R HA 0.108 4.449 4.340 0.002 0.000 0.232 179 R C 2.195 178.474 176.300 -0.036 0.000 1.131 179 R CA 1.485 57.592 56.100 0.011 0.000 0.955 179 R CB -0.668 29.644 30.300 0.019 0.000 0.851 179 R HN 0.319 nan 8.270 nan 0.000 0.432 180 L N -0.539 120.653 121.223 -0.053 0.000 2.141 180 L HA 0.011 4.353 4.340 0.002 0.000 0.209 180 L C 2.368 179.262 176.870 0.040 0.000 1.094 180 L CA 1.312 56.118 54.840 -0.058 0.000 0.763 180 L CB -0.905 41.117 42.059 -0.061 0.000 0.908 180 L HN 0.480 nan 8.230 nan 0.000 0.437 181 G N -0.017 108.807 108.800 0.039 0.000 2.446 181 G HA2 -0.273 3.689 3.960 0.002 0.000 0.217 181 G HA3 -0.273 3.689 3.960 0.002 0.000 0.217 181 G C 1.786 176.712 174.900 0.044 0.000 1.168 181 G CA 0.880 46.005 45.100 0.042 0.000 0.771 181 G HN 0.463 nan 8.290 nan 0.000 0.551 182 A N -0.171 122.674 122.820 0.041 0.000 1.902 182 A HA -0.022 4.299 4.320 0.002 0.000 0.217 182 A C 2.205 179.807 177.584 0.030 0.000 1.181 182 A CA 1.690 53.743 52.037 0.027 0.000 0.623 182 A CB -0.680 18.334 19.000 0.024 0.000 0.818 182 A HN 0.477 nan 8.150 nan 0.000 0.443 183 Y N 0.629 120.888 120.300 -0.068 0.000 2.145 183 Y HA -0.136 4.415 4.550 0.002 0.000 0.286 183 Y C 2.668 178.531 175.900 -0.061 0.000 1.145 183 Y CA 1.497 59.547 58.100 -0.083 0.000 1.148 183 Y CB -0.459 37.928 38.460 -0.121 0.000 0.981 183 Y HN 0.314 nan 8.280 nan 0.000 0.507 184 A N 0.607 123.507 122.820 0.134 0.000 1.902 184 A HA -0.198 4.123 4.320 0.002 0.000 0.217 184 A C 2.300 179.888 177.584 0.007 0.000 1.181 184 A CA 1.825 53.916 52.037 0.090 0.000 0.623 184 A CB -0.650 18.418 19.000 0.113 0.000 0.818 184 A HN 0.537 nan 8.150 nan 0.000 0.443 185 R N -0.609 119.887 120.500 -0.007 0.000 2.083 185 R HA -0.131 4.211 4.340 0.002 0.000 0.237 185 R C 2.491 178.756 176.300 -0.059 0.000 1.137 185 R CA 1.342 57.428 56.100 -0.022 0.000 0.951 185 R CB -0.513 29.776 30.300 -0.018 0.000 0.851 185 R HN 0.521 nan 8.270 nan 0.000 0.434 186 A N 1.315 124.066 122.820 -0.114 0.000 1.933 186 A HA -0.137 4.184 4.320 0.002 0.000 0.218 186 A C 2.157 179.631 177.584 -0.185 0.000 1.175 186 A CA 0.981 52.926 52.037 -0.155 0.000 0.628 186 A CB -0.499 18.375 19.000 -0.211 0.000 0.814 186 A HN 0.339 nan 8.150 nan 0.000 0.444 187 L N -0.243 120.823 121.223 -0.262 0.000 2.046 187 L HA -0.136 4.206 4.340 0.002 0.000 0.208 187 L C 2.319 179.234 176.870 0.075 0.000 1.077 187 L CA 1.584 56.289 54.840 -0.225 0.000 0.747 187 L CB -0.194 41.712 42.059 -0.254 0.000 0.896 187 L HN 0.202 nan 8.230 nan 0.000 0.432 188 V N 0.027 119.984 119.914 0.070 0.000 2.358 188 V HA -0.260 3.862 4.120 0.002 0.000 0.246 188 V C 2.151 178.257 176.094 0.019 0.000 1.047 188 V CA 1.923 64.268 62.300 0.075 0.000 1.035 188 V CB -0.690 31.143 31.823 0.016 0.000 0.658 188 V HN 0.485 nan 8.190 nan 0.000 0.452 189 D N -0.220 120.177 120.400 -0.006 0.000 2.117 189 D HA -0.174 4.467 4.640 0.002 0.000 0.197 189 D C 2.200 178.499 176.300 -0.003 0.000 0.987 189 D CA 1.470 55.458 54.000 -0.021 0.000 0.829 189 D CB -0.114 40.667 40.800 -0.033 0.000 0.961 189 D HN 0.495 nan 8.370 nan 0.000 0.460 190 E N 0.805 121.027 120.200 0.037 0.000 2.106 190 E HA -0.069 4.283 4.350 0.002 0.000 0.192 190 E C 1.874 178.525 176.600 0.084 0.000 0.984 190 E CA 1.275 57.723 56.400 0.081 0.000 0.806 190 E CB -0.280 29.505 29.700 0.142 0.000 0.750 190 E HN 0.145 nan 8.360 nan 0.000 0.458 191 A N 0.116 123.073 122.820 0.228 0.000 1.883 191 A HA -0.185 4.137 4.320 0.002 0.000 0.217 191 A C 2.480 180.030 177.584 -0.057 0.000 1.186 191 A CA 1.872 54.001 52.037 0.154 0.000 0.624 191 A CB -0.875 18.417 19.000 0.486 0.000 0.822 191 A HN 0.210 nan 8.150 nan 0.000 0.444 192 V N -0.538 119.343 119.914 -0.056 0.000 2.307 192 V HA -0.235 3.886 4.120 0.002 0.000 0.245 192 V C 2.593 178.627 176.094 -0.099 0.000 1.045 192 V CA 2.258 64.506 62.300 -0.087 0.000 1.024 192 V CB -0.807 30.962 31.823 -0.089 0.000 0.651 192 V HN 0.554 nan 8.190 nan 0.000 0.449 193 R N -0.083 120.358 120.500 -0.097 0.000 2.103 193 R HA -0.122 4.219 4.340 0.002 0.000 0.242 193 R C 2.405 178.613 176.300 -0.153 0.000 1.142 193 R CA 1.603 57.644 56.100 -0.099 0.000 0.960 193 R CB -0.217 30.039 30.300 -0.073 0.000 0.858 193 R HN 0.426 nan 8.270 nan 0.000 0.439 194 R N -1.260 119.066 120.500 -0.289 0.000 2.299 194 R HA 0.089 4.431 4.340 0.002 0.000 0.197 194 R C 0.798 176.904 176.300 -0.323 0.000 0.971 194 R CA 0.637 56.471 56.100 -0.443 0.000 1.030 194 R CB 0.524 30.204 30.300 -1.033 0.000 0.932 194 R HN 0.466 nan 8.270 nan 0.000 0.477 195 G N 0.394 109.086 108.800 -0.180 0.000 2.143 195 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 195 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 195 G C 0.295 175.283 174.900 0.146 0.000 0.991 195 G CA 0.117 45.206 45.100 -0.018 0.000 0.689 195 G HN 0.290 nan 8.290 nan 0.000 0.522 196 Y N -1.360 118.964 120.300 0.041 0.000 2.395 196 Y HA 0.452 5.003 4.550 0.002 0.000 0.293 196 Y C 1.464 177.510 175.900 0.242 0.000 1.123 196 Y CA 0.275 58.456 58.100 0.134 0.000 1.227 196 Y CB 0.066 38.622 38.460 0.160 0.000 1.012 196 Y HN 0.402 nan 8.280 nan 0.000 0.552 197 L N -0.053 121.294 121.223 0.205 0.000 2.406 197 L HA 0.751 5.093 4.340 0.002 0.000 0.272 197 L C -0.248 176.573 176.870 -0.081 0.000 0.980 197 L CA -1.518 53.284 54.840 -0.062 0.000 0.831 197 L CB 1.119 42.884 42.059 -0.491 0.000 1.253 197 L HN -0.038 nan 8.230 nan 0.000 0.406 198 A N 7.287 130.068 122.820 -0.066 0.000 2.498 198 A HA 0.537 4.858 4.320 0.002 0.000 0.239 198 A C -2.258 175.271 177.584 -0.092 0.000 1.068 198 A CA -0.580 51.424 52.037 -0.055 0.000 0.766 198 A CB -0.849 18.131 19.000 -0.033 0.000 1.003 198 A HN 0.638 nan 8.150 nan 0.000 0.497 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 199 P CB 0.000 31.669 31.700 -0.051 0.000 0.726