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 1vi5_1_D DATA FIRST_RESID 6 DATA SEQUENCE YEYLVPPDDY LAAGVHIGTQ IKTGDXKKFI FKVRQDGLYV LDIRKLDERI DATA SEQUENCE RVAAKFLSRY EPSKILLVAA RQYAHKPVQX FSKVVGSDYI VGRFIPGTLT DATA SEQUENCE NPXLSEYREP EVVFVNDPAI DKQAVSEATA VGIPVVALCD SNNSSADVDL DATA SEQUENCE VIPTNNKGRR ALAIVYWLLA REIAKIRGQD FTYSIEDFEA EL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.819 175.900 -0.135 0.000 1.272 6 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 6 Y CB 0.000 38.367 38.460 -0.155 0.000 1.050 7 E N 3.570 123.144 120.200 -1.045 0.000 2.242 7 E HA 0.651 5.004 4.350 0.005 0.000 0.275 7 E C -2.107 174.030 176.600 -0.770 0.000 1.002 7 E CA -0.092 55.929 56.400 -0.632 0.000 0.841 7 E CB 1.325 30.760 29.700 -0.442 0.000 1.109 7 E HN 0.481 nan 8.360 nan 0.000 0.394 8 Y N 1.868 122.139 120.300 -0.048 0.000 2.512 8 Y HA 0.377 4.929 4.550 0.004 0.000 0.348 8 Y C 1.275 177.240 175.900 0.108 0.000 0.990 8 Y CA -0.898 57.283 58.100 0.136 0.000 1.033 8 Y CB 1.795 40.431 38.460 0.294 0.000 1.259 8 Y HN 0.500 nan 8.280 nan 0.000 0.461 9 L N 1.904 123.310 121.223 0.305 0.000 2.261 9 L HA -0.046 4.297 4.340 0.005 0.000 0.216 9 L C 0.247 177.200 176.870 0.138 0.000 1.114 9 L CA 0.697 55.633 54.840 0.160 0.000 0.777 9 L CB -0.581 41.560 42.059 0.137 0.000 0.910 9 L HN 0.505 nan 8.230 nan 0.000 0.440 10 V N -6.876 113.142 119.914 0.173 0.000 3.253 10 V HA 0.501 4.624 4.120 0.005 0.000 0.300 10 V C -2.885 173.258 176.094 0.083 0.000 1.398 10 V CA -2.300 60.054 62.300 0.091 0.000 1.067 10 V CB 1.233 33.069 31.823 0.022 0.000 1.102 10 V HN -0.280 nan 8.190 nan 0.000 0.455 11 P HA 0.265 nan 4.420 nan 0.000 0.267 11 P C -2.036 175.215 177.300 -0.082 0.000 1.205 11 P CA -1.008 62.085 63.100 -0.013 0.000 0.765 11 P CB 0.316 32.007 31.700 -0.014 0.000 0.828 12 P HA -0.260 nan 4.420 nan 0.000 0.217 12 P C 0.805 178.068 177.300 -0.061 0.000 1.148 12 P CA 1.550 64.505 63.100 -0.242 0.000 0.828 12 P CB 0.093 31.419 31.700 -0.623 0.000 0.783 13 D N -0.137 120.218 120.400 -0.074 0.000 2.263 13 D HA -0.139 4.504 4.640 0.005 0.000 0.208 13 D C 1.334 177.623 176.300 -0.017 0.000 0.971 13 D CA 1.018 54.993 54.000 -0.042 0.000 0.867 13 D CB -0.276 40.499 40.800 -0.041 0.000 0.929 13 D HN 0.171 nan 8.370 nan 0.000 0.492 14 D N -0.280 120.091 120.400 -0.048 0.000 2.097 14 D HA -0.139 4.504 4.640 0.005 0.000 0.195 14 D C 1.904 178.182 176.300 -0.037 0.000 0.989 14 D CA 0.840 54.789 54.000 -0.085 0.000 0.827 14 D CB -0.477 40.222 40.800 -0.168 0.000 0.966 14 D HN 0.355 nan 8.370 nan 0.000 0.456 15 Y N 0.681 121.000 120.300 0.032 0.000 2.097 15 Y HA -0.176 4.376 4.550 0.005 0.000 0.282 15 Y C 2.385 178.371 175.900 0.143 0.000 1.152 15 Y CA 0.765 58.917 58.100 0.086 0.000 1.136 15 Y CB -0.396 38.115 38.460 0.085 0.000 0.975 15 Y HN -0.057 nan 8.280 nan 0.000 0.498 16 L N -0.592 120.800 121.223 0.282 0.000 2.042 16 L HA -0.286 4.057 4.340 0.005 0.000 0.210 16 L C 2.680 179.706 176.870 0.260 0.000 1.076 16 L CA 1.229 56.238 54.840 0.283 0.000 0.749 16 L CB -0.939 41.098 42.059 -0.036 0.000 0.893 16 L HN 0.230 nan 8.230 nan 0.000 0.432 17 A N -0.214 122.678 122.820 0.119 0.000 2.070 17 A HA -0.086 4.237 4.320 0.005 0.000 0.220 17 A C 2.367 179.981 177.584 0.050 0.000 1.159 17 A CA 1.688 53.762 52.037 0.062 0.000 0.656 17 A CB -0.560 18.446 19.000 0.010 0.000 0.800 17 A HN 0.426 nan 8.150 nan 0.000 0.453 18 A N -2.262 120.602 122.820 0.073 0.000 2.195 18 A HA 0.426 4.749 4.320 0.005 0.000 0.210 18 A C 1.880 179.485 177.584 0.035 0.000 1.165 18 A CA 1.163 53.227 52.037 0.045 0.000 0.806 18 A CB -0.647 18.387 19.000 0.057 0.000 0.847 18 A HN 1.806 nan 8.150 nan 0.000 0.482 19 G N -0.728 108.095 108.800 0.037 0.000 2.179 19 G HA2 -0.306 3.657 3.960 0.005 0.000 0.260 19 G HA3 -0.306 3.657 3.960 0.005 0.000 0.260 19 G C 1.281 176.070 174.900 -0.185 0.000 0.977 19 G CA 0.898 45.901 45.100 -0.162 0.000 0.641 19 G HN 1.519 nan 8.290 nan 0.000 0.533 20 V N -1.183 118.753 119.914 0.037 0.000 2.636 20 V HA -0.176 3.947 4.120 0.005 0.000 0.258 20 V C 2.200 178.323 176.094 0.048 0.000 1.092 20 V CA 2.907 65.257 62.300 0.083 0.000 1.110 20 V CB -1.111 30.847 31.823 0.224 0.000 0.685 20 V HN 0.993 nan 8.190 nan 0.000 0.481 21 H N -0.659 118.447 119.070 0.059 0.000 2.551 21 H HA 0.419 4.979 4.556 0.006 0.000 0.266 21 H C 0.819 176.175 175.328 0.046 0.000 0.964 21 H CA 0.020 56.092 56.048 0.041 0.000 1.180 21 H CB -0.496 29.281 29.762 0.024 0.000 1.408 21 H HN 0.490 nan 8.280 nan 0.000 0.563 22 I N 2.702 123.048 120.570 -0.372 0.000 2.291 22 I HA 0.269 4.442 4.170 0.005 0.000 0.292 22 I C 0.908 177.001 176.117 -0.041 0.000 1.064 22 I CA -0.454 60.738 61.300 -0.180 0.000 1.269 22 I CB 1.004 38.857 38.000 -0.245 0.000 1.418 22 I HN 0.422 nan 8.210 nan 0.000 0.485 23 G N 4.225 113.052 108.800 0.046 0.000 2.525 23 G HA2 0.481 4.445 3.960 0.005 0.000 0.287 23 G HA3 0.481 4.445 3.960 0.005 0.000 0.287 23 G C 0.361 175.312 174.900 0.084 0.000 1.350 23 G CA -0.203 44.938 45.100 0.069 0.000 1.039 23 G HN 0.544 nan 8.290 nan 0.000 0.513 24 T N -3.037 111.568 114.554 0.085 0.000 3.018 24 T HA 0.194 4.547 4.350 0.005 0.000 0.338 24 T C 1.271 176.085 174.700 0.189 0.000 1.208 24 T CA 0.425 62.581 62.100 0.093 0.000 0.963 24 T CB 0.524 69.422 68.868 0.051 0.000 1.697 24 T HN 0.442 nan 8.240 nan 0.000 0.560 25 Q N -0.223 119.676 119.800 0.166 0.000 2.356 25 Q HA 0.306 4.649 4.340 0.005 0.000 0.205 25 Q C 0.337 176.541 176.000 0.340 0.000 0.901 25 Q CA -0.099 55.848 55.803 0.240 0.000 0.938 25 Q CB -0.209 28.604 28.738 0.126 0.000 1.081 25 Q HN 0.730 nan 8.270 nan 0.000 0.517 26 I N -1.112 119.535 120.570 0.129 0.000 2.545 26 I HA 0.540 4.714 4.170 0.005 0.000 0.292 26 I C -1.212 174.693 176.117 -0.353 0.000 1.040 26 I CA -1.335 59.942 61.300 -0.038 0.000 1.068 26 I CB 1.935 39.928 38.000 -0.011 0.000 1.251 26 I HN -0.129 nan 8.210 nan 0.000 0.424 27 K N 3.177 123.241 120.400 -0.560 0.000 2.267 27 K HA 0.731 5.054 4.320 0.005 0.000 0.246 27 K C -0.456 175.999 176.600 -0.242 0.000 0.954 27 K CA -0.497 55.458 56.287 -0.553 0.000 0.824 27 K CB 2.080 34.035 32.500 -0.908 0.000 1.167 27 K HN 0.785 nan 8.250 nan 0.000 0.431 28 T N -1.624 112.836 114.554 -0.156 0.000 2.936 28 T HA 0.351 4.704 4.350 0.005 0.000 0.282 28 T C 1.214 175.878 174.700 -0.060 0.000 1.003 28 T CA -0.470 61.581 62.100 -0.080 0.000 1.005 28 T CB 1.391 70.230 68.868 -0.048 0.000 1.097 28 T HN 0.674 nan 8.240 nan 0.000 0.532 29 G N 0.110 108.887 108.800 -0.038 0.000 2.408 29 G HA2 0.027 3.990 3.960 0.005 0.000 0.217 29 G HA3 0.027 3.990 3.960 0.005 0.000 0.217 29 G C 0.192 175.075 174.900 -0.030 0.000 1.150 29 G CA 0.221 45.303 45.100 -0.031 0.000 0.776 29 G HN 0.826 nan 8.290 nan 0.000 0.542 33 K N 0.448 120.712 120.400 -0.227 0.000 2.525 33 K HA 0.103 4.426 4.320 0.005 0.000 0.192 33 K C 0.637 176.904 176.600 -0.555 0.000 1.029 33 K CA 1.102 57.130 56.287 -0.431 0.000 1.029 33 K CB -0.002 32.127 32.500 -0.618 0.000 0.814 33 K HN -0.039 nan 8.250 nan 0.000 0.503 34 F N 0.849 120.782 119.950 -0.029 0.000 2.789 34 F HA 0.295 4.824 4.527 0.005 0.000 0.320 34 F C 1.125 176.939 175.800 0.023 0.000 1.079 34 F CA -0.625 57.364 58.000 -0.017 0.000 1.205 34 F CB 0.429 39.419 39.000 -0.016 0.000 1.046 34 F HN -0.060 nan 8.300 nan 0.000 0.586 35 I N -0.407 120.278 120.570 0.193 0.000 2.529 35 I HA 0.240 4.413 4.170 0.005 0.000 0.284 35 I C 0.871 177.108 176.117 0.199 0.000 1.082 35 I CA -0.323 61.105 61.300 0.214 0.000 1.406 35 I CB -0.319 37.815 38.000 0.223 0.000 1.405 35 I HN 0.196 nan 8.210 nan 0.000 0.548 36 F N 3.827 123.837 119.950 0.101 0.000 2.148 36 F HA 0.406 4.934 4.527 0.002 0.000 0.285 36 F C 1.216 177.049 175.800 0.054 0.000 1.092 36 F CA 1.963 59.999 58.000 0.059 0.000 1.218 36 F CB 0.044 39.072 39.000 0.047 0.000 1.059 36 F HN 0.707 nan 8.300 nan 0.000 0.490 37 K N -1.951 118.725 120.400 0.459 0.000 2.082 37 K HA 0.447 4.770 4.320 0.005 0.000 0.249 37 K C -1.915 174.736 176.600 0.086 0.000 0.674 37 K CA -0.186 56.253 56.287 0.252 0.000 0.532 37 K CB 0.472 33.141 32.500 0.283 0.000 1.458 37 K HN -0.262 nan 8.250 nan 0.000 0.405 38 V N 2.505 122.412 119.914 -0.010 0.000 2.417 38 V HA 0.594 4.717 4.120 0.005 0.000 0.291 38 V C 0.424 176.482 176.094 -0.060 0.000 1.024 38 V CA -0.701 61.539 62.300 -0.100 0.000 0.861 38 V CB 1.389 33.116 31.823 -0.160 0.000 0.985 38 V HN 0.581 nan 8.190 nan 0.000 0.436 39 R N 2.100 122.573 120.500 -0.046 0.000 2.745 39 R HA 0.258 4.601 4.340 0.005 0.000 0.214 39 R C 1.464 177.748 176.300 -0.026 0.000 1.456 39 R CA -0.342 55.739 56.100 -0.031 0.000 0.974 39 R CB 0.237 30.543 30.300 0.011 0.000 2.210 39 R HN 0.672 nan 8.270 nan 0.000 0.520 40 Q N 0.373 120.168 119.800 -0.008 0.000 2.293 40 Q HA -0.306 4.037 4.340 0.005 0.000 0.223 40 Q C -0.962 175.028 176.000 -0.016 0.000 1.087 40 Q CA 2.958 58.757 55.803 -0.006 0.000 0.966 40 Q CB -0.957 27.786 28.738 0.007 0.000 1.076 40 Q HN 0.806 nan 8.270 nan 0.000 0.488 41 D N -4.642 115.746 120.400 -0.020 0.000 2.414 41 D HA 0.475 5.118 4.640 0.005 0.000 0.187 41 D C 0.674 176.955 176.300 -0.032 0.000 1.255 41 D CA 0.659 54.642 54.000 -0.028 0.000 0.825 41 D CB -0.436 40.354 40.800 -0.017 0.000 1.912 41 D HN 0.898 nan 8.370 nan 0.000 0.530 42 G N 0.133 108.897 108.800 -0.060 0.000 2.507 42 G HA2 -0.189 3.774 3.960 0.005 0.000 0.240 42 G HA3 -0.189 3.774 3.960 0.005 0.000 0.240 42 G C 0.738 175.587 174.900 -0.085 0.000 1.119 42 G CA 0.586 45.646 45.100 -0.067 0.000 0.664 42 G HN 1.453 nan 8.290 nan 0.000 0.516 43 L N 0.633 121.835 121.223 -0.036 0.000 2.426 43 L HA 0.506 4.849 4.340 0.005 0.000 0.271 43 L C 0.528 177.394 176.870 -0.007 0.000 1.169 43 L CA -0.963 53.896 54.840 0.031 0.000 0.836 43 L CB 0.323 42.409 42.059 0.045 0.000 1.112 43 L HN 0.140 nan 8.230 nan 0.000 0.465 44 Y N 1.379 121.702 120.300 0.038 0.000 2.304 44 Y HA 0.322 4.875 4.550 0.006 0.000 0.328 44 Y C 0.376 176.318 175.900 0.070 0.000 1.123 44 Y CA -0.498 57.636 58.100 0.057 0.000 1.218 44 Y CB 1.143 39.638 38.460 0.059 0.000 1.207 44 Y HN 0.181 nan 8.280 nan 0.000 0.495 45 V N 4.803 124.849 119.914 0.220 0.000 2.644 45 V HA 0.326 4.449 4.120 0.005 0.000 0.295 45 V C -0.071 176.167 176.094 0.239 0.000 1.053 45 V CA -1.080 61.338 62.300 0.196 0.000 0.987 45 V CB 1.380 33.273 31.823 0.116 0.000 1.006 45 V HN 0.539 nan 8.190 nan 0.000 0.472 46 L N 2.622 123.973 121.223 0.214 0.000 2.296 46 L HA 0.419 4.762 4.340 0.005 0.000 0.286 46 L C 0.131 177.128 176.870 0.211 0.000 1.023 46 L CA -0.591 54.368 54.840 0.198 0.000 0.812 46 L CB 1.399 43.533 42.059 0.124 0.000 1.223 46 L HN 0.605 nan 8.230 nan 0.000 0.421 47 D N 3.699 124.248 120.400 0.249 0.000 2.402 47 D HA 0.002 4.645 4.640 0.005 0.000 0.268 47 D C 1.211 177.576 176.300 0.109 0.000 1.294 47 D CA 0.305 54.457 54.000 0.254 0.000 0.945 47 D CB 0.829 41.739 40.800 0.183 0.000 1.112 47 D HN 0.404 nan 8.370 nan 0.000 0.517 48 I N 3.624 124.239 120.570 0.075 0.000 2.530 48 I HA -0.271 3.902 4.170 0.005 0.000 0.257 48 I C 2.405 178.500 176.117 -0.037 0.000 1.179 48 I CA 0.659 61.921 61.300 -0.064 0.000 1.440 48 I CB -0.091 37.862 38.000 -0.078 0.000 1.087 48 I HN 0.300 nan 8.210 nan 0.000 0.440 49 R N 0.923 121.414 120.500 -0.015 0.000 2.057 49 R HA -0.079 4.264 4.340 0.005 0.000 0.229 49 R C 2.226 178.418 176.300 -0.180 0.000 1.136 49 R CA 0.948 56.881 56.100 -0.278 0.000 0.952 49 R CB -0.180 29.767 30.300 -0.589 0.000 0.848 49 R HN 0.156 nan 8.270 nan 0.000 0.430 50 K N 0.873 121.229 120.400 -0.072 0.000 2.280 50 K HA -0.126 4.197 4.320 0.005 0.000 0.202 50 K C 1.951 178.562 176.600 0.019 0.000 1.047 50 K CA 0.719 57.033 56.287 0.046 0.000 0.942 50 K CB -0.275 32.368 32.500 0.238 0.000 0.739 50 K HN 0.126 nan 8.250 nan 0.000 0.457 51 L N 1.478 122.674 121.223 -0.045 0.000 2.095 51 L HA -0.096 4.247 4.340 0.005 0.000 0.204 51 L C 1.839 178.691 176.870 -0.030 0.000 1.080 51 L CA 1.855 56.641 54.840 -0.089 0.000 0.759 51 L CB -0.595 41.374 42.059 -0.150 0.000 0.914 51 L HN 0.079 nan 8.230 nan 0.000 0.439 52 D N -0.671 119.728 120.400 -0.001 0.000 2.117 52 D HA -0.222 4.421 4.640 0.005 0.000 0.197 52 D C 1.931 178.304 176.300 0.122 0.000 0.987 52 D CA 1.623 55.708 54.000 0.142 0.000 0.829 52 D CB 0.055 41.012 40.800 0.261 0.000 0.961 52 D HN 0.542 nan 8.370 nan 0.000 0.460 53 E N -0.456 119.814 120.200 0.117 0.000 2.038 53 E HA -0.186 4.167 4.350 0.005 0.000 0.195 53 E C 2.300 178.928 176.600 0.047 0.000 1.000 53 E CA 0.726 57.182 56.400 0.095 0.000 0.803 53 E CB -0.002 29.758 29.700 0.099 0.000 0.750 53 E HN 0.142 nan 8.360 nan 0.000 0.448 54 R N 0.643 121.156 120.500 0.022 0.000 2.120 54 R HA -0.080 4.263 4.340 0.005 0.000 0.234 54 R C 2.281 178.562 176.300 -0.031 0.000 1.123 54 R CA 0.873 56.959 56.100 -0.024 0.000 0.975 54 R CB -0.660 29.589 30.300 -0.086 0.000 0.866 54 R HN 0.339 nan 8.270 nan 0.000 0.446 55 I N 0.341 120.912 120.570 0.002 0.000 2.226 55 I HA -0.272 3.901 4.170 0.005 0.000 0.245 55 I C 2.389 178.513 176.117 0.011 0.000 1.100 55 I CA 1.265 62.574 61.300 0.015 0.000 1.374 55 I CB -0.226 37.823 38.000 0.082 0.000 1.057 55 I HN 0.154 nan 8.210 nan 0.000 0.413 56 R N 0.244 120.758 120.500 0.023 0.000 2.070 56 R HA -0.117 4.226 4.340 0.005 0.000 0.233 56 R C 2.307 178.617 176.300 0.016 0.000 1.137 56 R CA 1.362 57.471 56.100 0.014 0.000 0.945 56 R CB -0.626 29.684 30.300 0.017 0.000 0.845 56 R HN 0.162 nan 8.270 nan 0.000 0.430 57 V N 1.223 121.147 119.914 0.016 0.000 2.324 57 V HA -0.278 3.845 4.120 0.005 0.000 0.250 57 V C 2.398 178.518 176.094 0.044 0.000 1.060 57 V CA 2.084 64.398 62.300 0.023 0.000 1.042 57 V CB -0.751 31.070 31.823 -0.002 0.000 0.650 57 V HN 0.459 nan 8.190 nan 0.000 0.450 58 A N -0.395 122.423 122.820 -0.003 0.000 1.968 58 A HA 0.077 4.400 4.320 0.005 0.000 0.217 58 A C 2.392 180.020 177.584 0.073 0.000 1.169 58 A CA 1.609 53.644 52.037 -0.004 0.000 0.638 58 A CB -0.561 18.347 19.000 -0.153 0.000 0.812 58 A HN 0.546 nan 8.150 nan 0.000 0.446 59 A N 0.033 122.879 122.820 0.043 0.000 1.873 59 A HA -0.122 4.201 4.320 0.005 0.000 0.215 59 A C 2.083 179.703 177.584 0.060 0.000 1.186 59 A CA 2.239 54.303 52.037 0.045 0.000 0.616 59 A CB -0.363 18.634 19.000 -0.004 0.000 0.823 59 A HN 0.391 nan 8.150 nan 0.000 0.442 60 K N -0.666 119.773 120.400 0.065 0.000 2.025 60 K HA -0.052 4.271 4.320 0.005 0.000 0.207 60 K C 1.626 178.286 176.600 0.100 0.000 1.049 60 K CA 1.510 57.832 56.287 0.058 0.000 0.933 60 K CB -0.735 31.795 32.500 0.050 0.000 0.714 60 K HN 0.385 nan 8.250 nan 0.000 0.438 61 F N 0.897 120.856 119.950 0.016 0.000 2.043 61 F HA -0.188 4.342 4.527 0.005 0.000 0.297 61 F C 1.553 177.445 175.800 0.153 0.000 1.121 61 F CA 1.765 59.801 58.000 0.060 0.000 1.199 61 F CB -0.191 38.834 39.000 0.041 0.000 0.968 61 F HN -0.015 nan 8.300 nan 0.000 0.478 62 L N 0.229 121.573 121.223 0.202 0.000 2.456 62 L HA -0.131 4.212 4.340 0.005 0.000 0.224 62 L C 2.356 179.303 176.870 0.129 0.000 1.148 62 L CA 1.006 55.946 54.840 0.166 0.000 0.825 62 L CB -0.735 41.440 42.059 0.194 0.000 0.937 62 L HN 0.337 nan 8.230 nan 0.000 0.450 63 S N -1.102 114.631 115.700 0.055 0.000 2.561 63 S HA 0.006 4.479 4.470 0.005 0.000 0.225 63 S C 1.879 176.456 174.600 -0.039 0.000 0.977 63 S CA -0.041 58.166 58.200 0.011 0.000 0.926 63 S CB -0.048 63.148 63.200 -0.008 0.000 0.769 63 S HN 0.347 nan 8.310 nan 0.000 0.533 64 R N -0.157 120.273 120.500 -0.115 0.000 2.223 64 R HA 0.258 4.601 4.340 0.005 0.000 0.198 64 R C -0.362 175.762 176.300 -0.294 0.000 0.984 64 R CA 0.216 56.166 56.100 -0.250 0.000 1.018 64 R CB -0.393 29.651 30.300 -0.428 0.000 0.945 64 R HN 0.501 nan 8.270 nan 0.000 0.479 65 Y N 2.087 122.303 120.300 -0.140 0.000 2.309 65 Y HA 0.094 4.647 4.550 0.005 0.000 0.327 65 Y C 0.970 176.843 175.900 -0.044 0.000 1.172 65 Y CA -0.574 57.468 58.100 -0.096 0.000 1.280 65 Y CB 0.529 38.929 38.460 -0.100 0.000 1.234 65 Y HN -0.012 nan 8.280 nan 0.000 0.512 66 E N 5.356 125.628 120.200 0.119 0.000 2.415 66 E HA -0.023 4.330 4.350 0.005 0.000 0.263 66 E C -1.876 174.787 176.600 0.104 0.000 0.995 66 E CA -1.281 55.166 56.400 0.078 0.000 0.915 66 E CB 0.801 30.535 29.700 0.057 0.000 0.951 66 E HN 0.400 nan 8.360 nan 0.000 0.449 67 P HA -0.323 nan 4.420 nan 0.000 0.219 67 P C 1.161 178.521 177.300 0.100 0.000 1.159 67 P CA 2.549 65.705 63.100 0.093 0.000 0.944 67 P CB -0.042 31.698 31.700 0.068 0.000 0.792 68 S N -2.064 113.682 115.700 0.076 0.000 2.537 68 S HA -0.091 4.382 4.470 0.005 0.000 0.240 68 S C 1.343 175.976 174.600 0.055 0.000 0.981 68 S CA 0.949 59.187 58.200 0.062 0.000 0.948 68 S CB -0.767 62.458 63.200 0.040 0.000 0.759 68 S HN 0.090 nan 8.310 nan 0.000 0.531 69 K N 0.915 121.356 120.400 0.068 0.000 2.417 69 K HA 0.398 4.721 4.320 0.005 0.000 0.196 69 K C 0.008 176.612 176.600 0.008 0.000 1.023 69 K CA -0.001 56.318 56.287 0.053 0.000 1.122 69 K CB -0.007 32.555 32.500 0.103 0.000 0.850 69 K HN 0.535 nan 8.250 nan 0.000 0.521 70 I N 1.609 122.203 120.570 0.041 0.000 2.354 70 I HA 0.229 4.402 4.170 0.005 0.000 0.292 70 I C -0.645 175.533 176.117 0.101 0.000 0.989 70 I CA -1.234 60.088 61.300 0.036 0.000 1.188 70 I CB 1.442 39.518 38.000 0.126 0.000 1.342 70 I HN -0.213 nan 8.210 nan 0.000 0.457 71 L N 7.736 129.012 121.223 0.088 0.000 2.319 71 L HA 0.537 4.880 4.340 0.005 0.000 0.281 71 L C -1.181 175.779 176.870 0.150 0.000 1.005 71 L CA -0.313 54.597 54.840 0.117 0.000 0.828 71 L CB 1.278 43.386 42.059 0.083 0.000 1.227 71 L HN 0.419 nan 8.230 nan 0.000 0.415 72 L N 5.616 126.946 121.223 0.179 0.000 2.289 72 L HA 0.642 4.985 4.340 0.005 0.000 0.285 72 L C -0.574 176.339 176.870 0.072 0.000 1.049 72 L CA -0.081 54.818 54.840 0.099 0.000 0.804 72 L CB 1.843 43.934 42.059 0.054 0.000 1.195 72 L HN 0.384 nan 8.230 nan 0.000 0.428 73 V N 2.764 122.666 119.914 -0.020 0.000 2.588 73 V HA 0.912 5.035 4.120 0.005 0.000 0.304 73 V C -0.505 175.544 176.094 -0.076 0.000 1.042 73 V CA -0.610 61.685 62.300 -0.009 0.000 0.877 73 V CB 1.679 33.458 31.823 -0.074 0.000 0.996 73 V HN 0.819 nan 8.190 nan 0.000 0.425 74 A N 3.142 125.933 122.820 -0.049 0.000 2.485 74 A HA 0.789 5.113 4.320 0.005 0.000 0.285 74 A C 0.231 177.821 177.584 0.010 0.000 1.045 74 A CA 0.283 52.296 52.037 -0.039 0.000 0.792 74 A CB 1.582 20.543 19.000 -0.065 0.000 1.307 74 A HN 1.230 nan 8.150 nan 0.000 0.406 75 A N 1.907 124.769 122.820 0.069 0.000 2.044 75 A HA 0.245 4.568 4.320 0.005 0.000 0.213 75 A C 1.326 179.051 177.584 0.234 0.000 1.169 75 A CA 0.653 52.779 52.037 0.148 0.000 0.724 75 A CB -0.204 18.850 19.000 0.089 0.000 0.840 75 A HN 0.856 nan 8.150 nan 0.000 0.463 76 R N 0.607 121.183 120.500 0.128 0.000 2.486 76 R HA -0.036 4.307 4.340 0.005 0.000 0.303 76 R C 1.147 177.430 176.300 -0.029 0.000 0.958 76 R CA 0.466 56.593 56.100 0.045 0.000 1.077 76 R CB 0.293 30.619 30.300 0.043 0.000 0.921 76 R HN 0.416 nan 8.270 nan 0.000 0.406 77 Q N 4.265 123.907 119.800 -0.262 0.000 2.096 77 Q HA -0.250 4.093 4.340 0.005 0.000 0.208 77 Q C 0.701 176.477 176.000 -0.374 0.000 0.993 77 Q CA 2.130 57.569 55.803 -0.607 0.000 0.862 77 Q CB -0.256 28.189 28.738 -0.488 0.000 0.915 77 Q HN 0.814 nan 8.270 nan 0.000 0.416 78 Y N -0.653 119.543 120.300 -0.173 0.000 2.569 78 Y HA 0.061 4.614 4.550 0.005 0.000 0.293 78 Y C 1.950 177.816 175.900 -0.057 0.000 1.144 78 Y CA 0.602 58.644 58.100 -0.097 0.000 1.321 78 Y CB -0.781 37.654 38.460 -0.042 0.000 0.982 78 Y HN 0.287 nan 8.280 nan 0.000 0.558 79 A N -1.647 121.245 122.820 0.120 0.000 2.147 79 A HA -0.022 4.301 4.320 0.005 0.000 0.211 79 A C 1.785 179.348 177.584 -0.035 0.000 1.160 79 A CA 0.234 52.293 52.037 0.037 0.000 0.781 79 A CB -0.705 18.334 19.000 0.066 0.000 0.842 79 A HN 0.551 nan 8.150 nan 0.000 0.475 80 H N -0.212 118.777 119.070 -0.134 0.000 2.289 80 H HA -0.201 4.358 4.556 0.005 0.000 0.296 80 H C 2.226 177.394 175.328 -0.266 0.000 1.091 80 H CA 1.654 57.595 56.048 -0.178 0.000 1.274 80 H CB 0.118 29.827 29.762 -0.089 0.000 1.364 80 H HN 0.407 nan 8.280 nan 0.000 0.490 81 K N 1.002 121.362 120.400 -0.067 0.000 1.991 81 K HA -0.089 4.234 4.320 0.005 0.000 0.212 81 K C -0.806 175.597 176.600 -0.329 0.000 1.049 81 K CA 1.448 57.631 56.287 -0.174 0.000 0.932 81 K CB -0.931 31.509 32.500 -0.101 0.000 0.717 81 K HN 0.256 nan 8.250 nan 0.000 0.441 82 P HA -0.111 nan 4.420 nan 0.000 0.222 82 P C 1.185 178.168 177.300 -0.528 0.000 1.147 82 P CA 0.986 63.910 63.100 -0.294 0.000 0.790 82 P CB 0.136 31.796 31.700 -0.067 0.000 0.780 83 V N -0.221 119.280 119.914 -0.689 0.000 2.407 83 V HA -0.131 3.992 4.120 0.005 0.000 0.245 83 V C 1.833 177.581 176.094 -0.577 0.000 1.041 83 V CA 1.321 63.229 62.300 -0.653 0.000 1.040 83 V CB -0.876 30.588 31.823 -0.599 0.000 0.671 83 V HN 0.195 nan 8.190 nan 0.000 0.455 87 S N 0.596 116.499 115.700 0.338 0.000 2.440 87 S HA -0.163 4.310 4.470 0.005 0.000 0.238 87 S C 1.811 176.495 174.600 0.140 0.000 1.010 87 S CA 1.568 59.944 58.200 0.294 0.000 0.972 87 S CB -0.271 63.168 63.200 0.399 0.000 0.774 87 S HN 0.323 nan 8.310 nan 0.000 0.501 88 K N 0.478 120.907 120.400 0.048 0.000 2.044 88 K HA 0.129 4.452 4.320 0.005 0.000 0.204 88 K C 2.246 178.886 176.600 0.066 0.000 1.049 88 K CA 0.882 57.197 56.287 0.046 0.000 0.945 88 K CB -0.937 31.552 32.500 -0.018 0.000 0.724 88 K HN 0.324 nan 8.250 nan 0.000 0.440 89 V N 0.901 120.852 119.914 0.062 0.000 2.237 89 V HA -0.201 3.922 4.120 0.005 0.000 0.245 89 V C 2.319 178.405 176.094 -0.013 0.000 1.046 89 V CA 2.027 64.404 62.300 0.127 0.000 1.007 89 V CB -0.487 31.479 31.823 0.239 0.000 0.638 89 V HN 0.217 nan 8.190 nan 0.000 0.445 90 V N 0.075 119.865 119.914 -0.207 0.000 2.548 90 V HA 0.162 4.285 4.120 0.005 0.000 0.249 90 V C 1.954 178.024 176.094 -0.039 0.000 1.055 90 V CA 1.552 63.711 62.300 -0.235 0.000 1.065 90 V CB -0.696 30.766 31.823 -0.600 0.000 0.681 90 V HN 0.824 nan 8.190 nan 0.000 0.462 91 G N 0.930 109.747 108.800 0.028 0.000 2.157 91 G HA2 -0.263 3.700 3.960 0.005 0.000 0.248 91 G HA3 -0.263 3.700 3.960 0.005 0.000 0.248 91 G C 0.417 175.390 174.900 0.122 0.000 0.979 91 G CA 0.427 45.575 45.100 0.079 0.000 0.650 91 G HN 0.852 nan 8.290 nan 0.000 0.529 92 S N -0.378 115.435 115.700 0.187 0.000 2.600 92 S HA 0.524 4.997 4.470 0.005 0.000 0.265 92 S C 0.021 174.765 174.600 0.239 0.000 1.325 92 S CA 0.150 58.496 58.200 0.243 0.000 1.002 92 S CB 2.066 65.509 63.200 0.405 0.000 0.921 92 S HN 0.414 nan 8.310 nan 0.000 0.554 93 D N -0.008 120.498 120.400 0.178 0.000 2.283 93 D HA 0.499 5.142 4.640 0.005 0.000 0.248 93 D C -0.834 175.580 176.300 0.190 0.000 1.072 93 D CA -0.297 53.762 54.000 0.099 0.000 0.929 93 D CB 0.607 41.423 40.800 0.026 0.000 1.182 93 D HN 0.653 nan 8.370 nan 0.000 0.433 94 Y N -0.142 120.183 120.300 0.042 0.000 2.581 94 Y HA 0.623 5.176 4.550 0.005 0.000 0.337 94 Y C -1.533 174.364 175.900 -0.005 0.000 1.108 94 Y CA -1.291 56.822 58.100 0.022 0.000 1.033 94 Y CB 0.986 39.450 38.460 0.007 0.000 1.318 94 Y HN 0.228 nan 8.280 nan 0.000 0.459 95 I N 4.751 125.458 120.570 0.228 0.000 2.517 95 I HA 0.458 4.631 4.170 0.005 0.000 0.280 95 I C -0.696 175.488 176.117 0.112 0.000 1.061 95 I CA -1.053 60.325 61.300 0.130 0.000 1.091 95 I CB 1.718 39.809 38.000 0.150 0.000 1.205 95 I HN 0.689 nan 8.210 nan 0.000 0.459 96 V N 2.708 122.642 119.914 0.032 0.000 2.834 96 V HA 1.060 5.183 4.120 0.005 0.000 0.313 96 V C 0.643 176.550 176.094 -0.312 0.000 1.060 96 V CA 0.193 62.308 62.300 -0.308 0.000 0.989 96 V CB 1.044 32.506 31.823 -0.601 0.000 1.041 96 V HN 1.001 nan 8.190 nan 0.000 0.459 97 G N 1.874 110.435 108.800 -0.397 0.000 2.568 97 G HA2 -0.189 3.774 3.960 0.005 0.000 0.222 97 G HA3 -0.189 3.774 3.960 0.005 0.000 0.222 97 G C -0.126 174.805 174.900 0.052 0.000 1.321 97 G CA 0.093 45.181 45.100 -0.020 0.000 0.893 97 G HN 1.201 nan 8.290 nan 0.000 0.569 98 R N -0.178 120.361 120.500 0.064 0.000 2.489 98 R HA 0.346 4.689 4.340 0.005 0.000 0.287 98 R C -0.579 175.779 176.300 0.097 0.000 1.053 98 R CA -0.286 55.863 56.100 0.081 0.000 1.036 98 R CB -0.080 30.251 30.300 0.052 0.000 0.966 98 R HN 0.504 nan 8.270 nan 0.000 0.432 99 F N 6.333 126.279 119.950 -0.007 0.000 2.404 99 F HA 0.309 4.839 4.527 0.005 0.000 0.358 99 F C 0.042 175.842 175.800 0.000 0.000 1.120 99 F CA -0.634 57.361 58.000 -0.008 0.000 1.144 99 F CB 0.572 39.568 39.000 -0.006 0.000 1.133 99 F HN 0.399 nan 8.300 nan 0.000 0.495 100 I N 8.792 129.136 120.570 -0.378 0.000 2.505 100 I HA 0.125 4.298 4.170 0.005 0.000 0.287 100 I C -2.032 173.975 176.117 -0.184 0.000 1.104 100 I CA -1.773 59.394 61.300 -0.223 0.000 1.387 100 I CB 0.297 38.170 38.000 -0.212 0.000 1.404 100 I HN 0.442 nan 8.210 nan 0.000 0.528 101 P HA -0.000 nan 4.420 nan 0.000 0.258 101 P C 0.643 177.970 177.300 0.045 0.000 1.187 101 P CA 0.677 63.828 63.100 0.086 0.000 0.767 101 P CB 0.368 32.113 31.700 0.076 0.000 0.770 102 G N 2.162 111.020 108.800 0.095 0.000 2.135 102 G HA2 -0.218 3.745 3.960 0.005 0.000 0.183 102 G HA3 -0.218 3.745 3.960 0.005 0.000 0.183 102 G C 0.896 175.856 174.900 0.101 0.000 1.004 102 G CA 0.167 45.324 45.100 0.096 0.000 0.677 102 G HN 0.427 nan 8.290 nan 0.000 0.512 103 T N 0.268 114.826 114.554 0.006 0.000 3.055 103 T HA 0.213 4.566 4.350 0.005 0.000 0.265 103 T C 2.002 176.729 174.700 0.044 0.000 1.111 103 T CA 1.266 63.318 62.100 -0.081 0.000 1.118 103 T CB 0.008 68.556 68.868 -0.534 0.000 0.909 103 T HN 0.408 nan 8.240 nan 0.000 0.501 104 L N 0.441 121.765 121.223 0.167 0.000 2.966 104 L HA 0.220 4.563 4.340 0.005 0.000 0.262 104 L C 1.721 178.738 176.870 0.245 0.000 1.165 104 L CA 0.328 55.244 54.840 0.127 0.000 0.978 104 L CB 0.426 42.575 42.059 0.151 0.000 1.337 104 L HN 0.242 nan 8.230 nan 0.000 0.563 105 T N -4.962 109.758 114.554 0.277 0.000 3.058 105 T HA 0.170 4.523 4.350 0.005 0.000 0.278 105 T C 0.436 175.228 174.700 0.154 0.000 0.974 105 T CA -0.249 61.979 62.100 0.214 0.000 0.893 105 T CB 0.139 69.087 68.868 0.135 0.000 1.138 105 T HN -0.003 nan 8.240 nan 0.000 0.529 106 N N 2.920 121.719 118.700 0.165 0.000 2.664 106 N HA 0.331 5.074 4.740 0.005 0.000 0.257 106 N C -3.056 172.214 175.510 -0.400 0.000 1.108 106 N CA -1.647 51.370 53.050 -0.054 0.000 0.822 106 N CB 2.356 40.840 38.487 -0.006 0.000 1.199 106 N HN 0.112 nan 8.380 nan 0.000 0.529 110 S N 1.170 116.875 115.700 0.007 0.000 2.345 110 S HA -0.052 4.421 4.470 0.005 0.000 0.220 110 S C 0.826 175.442 174.600 0.026 0.000 1.031 110 S CA 1.733 59.940 58.200 0.012 0.000 0.996 110 S CB 0.006 63.199 63.200 -0.011 0.000 0.882 110 S HN 0.744 nan 8.310 nan 0.000 0.445 111 E N 0.522 120.718 120.200 -0.007 0.000 2.520 111 E HA 0.115 4.468 4.350 0.005 0.000 0.201 111 E C -0.061 176.528 176.600 -0.018 0.000 1.122 111 E CA -0.156 56.217 56.400 -0.046 0.000 0.896 111 E CB -0.636 28.992 29.700 -0.120 0.000 0.891 111 E HN 0.652 nan 8.360 nan 0.000 0.533 112 Y N 2.699 122.954 120.300 -0.075 0.000 2.652 112 Y HA -0.061 4.492 4.550 0.005 0.000 0.344 112 Y C 0.803 176.681 175.900 -0.036 0.000 1.254 112 Y CA 0.154 58.223 58.100 -0.052 0.000 1.480 112 Y CB 0.398 38.839 38.460 -0.032 0.000 1.345 112 Y HN 0.020 nan 8.280 nan 0.000 0.617 113 R N 2.616 122.593 120.500 -0.872 0.000 2.741 113 R HA 0.380 4.723 4.340 0.005 0.000 0.276 113 R C -1.819 174.057 176.300 -0.706 0.000 1.028 113 R CA -0.993 54.750 56.100 -0.596 0.000 0.865 113 R CB 1.163 31.307 30.300 -0.260 0.000 1.268 113 R HN 0.695 nan 8.270 nan 0.000 0.475 114 E N 1.005 120.997 120.200 -0.346 0.000 3.132 114 E HA 0.320 4.673 4.350 0.005 0.000 0.241 114 E C -2.444 174.105 176.600 -0.085 0.000 1.196 114 E CA -1.633 54.644 56.400 -0.205 0.000 0.869 114 E CB 1.742 31.373 29.700 -0.116 0.000 1.387 114 E HN 0.359 nan 8.360 nan 0.000 0.393 115 P HA 0.066 nan 4.420 nan 0.000 0.274 115 P C 0.219 177.508 177.300 -0.018 0.000 1.260 115 P CA -0.172 62.909 63.100 -0.031 0.000 0.793 115 P CB 0.891 32.580 31.700 -0.019 0.000 1.048 116 E N -1.111 119.067 120.200 -0.035 0.000 2.539 116 E HA 0.284 4.637 4.350 0.005 0.000 0.215 116 E C -0.465 176.040 176.600 -0.159 0.000 0.965 116 E CA -0.015 56.380 56.400 -0.008 0.000 1.019 116 E CB 1.094 30.877 29.700 0.139 0.000 1.059 116 E HN 0.071 nan 8.360 nan 0.000 0.496 117 V N 0.748 120.515 119.914 -0.244 0.000 2.950 117 V HA 0.256 4.379 4.120 0.005 0.000 0.295 117 V C -1.792 174.248 176.094 -0.090 0.000 1.297 117 V CA -0.751 61.394 62.300 -0.260 0.000 0.962 117 V CB 2.106 33.511 31.823 -0.697 0.000 1.081 117 V HN -0.183 nan 8.190 nan 0.000 0.432 118 V N 7.021 126.933 119.914 -0.003 0.000 2.417 118 V HA 0.575 4.699 4.120 0.005 0.000 0.291 118 V C -0.771 175.409 176.094 0.144 0.000 1.024 118 V CA -0.537 61.795 62.300 0.055 0.000 0.861 118 V CB 1.624 33.459 31.823 0.020 0.000 0.985 118 V HN 0.740 nan 8.190 nan 0.000 0.436 119 F N 7.095 127.026 119.950 -0.033 0.000 2.382 119 F HA 0.691 5.221 4.527 0.005 0.000 0.361 119 F C -0.211 175.565 175.800 -0.039 0.000 1.109 119 F CA -1.478 56.494 58.000 -0.047 0.000 1.031 119 F CB 1.440 40.398 39.000 -0.069 0.000 1.234 119 F HN 0.369 nan 8.300 nan 0.000 0.445 120 V N 4.700 124.649 119.914 0.060 0.000 2.732 120 V HA 0.447 4.570 4.120 0.005 0.000 0.310 120 V C 0.865 176.846 176.094 -0.189 0.000 1.053 120 V CA -0.608 61.621 62.300 -0.118 0.000 0.957 120 V CB 1.877 33.648 31.823 -0.087 0.000 1.018 120 V HN 0.812 nan 8.190 nan 0.000 0.452 121 N N 1.711 120.316 118.700 -0.159 0.000 2.354 121 N HA -0.061 4.683 4.740 0.005 0.000 0.179 121 N C -0.205 175.280 175.510 -0.041 0.000 1.021 121 N CA 1.163 54.162 53.050 -0.086 0.000 0.887 121 N CB 0.312 38.804 38.487 0.009 0.000 0.974 121 N HN 0.960 nan 8.380 nan 0.000 0.437 122 D N -0.969 119.406 120.400 -0.041 0.000 2.548 122 D HA 0.218 4.861 4.640 0.005 0.000 0.214 122 D C -2.364 173.914 176.300 -0.037 0.000 1.345 122 D CA -1.269 52.714 54.000 -0.028 0.000 0.945 122 D CB 1.760 42.553 40.800 -0.013 0.000 1.499 122 D HN -0.152 nan 8.370 nan 0.000 0.579 123 P HA -0.092 nan 4.420 nan 0.000 0.218 123 P C 0.889 178.167 177.300 -0.036 0.000 1.146 123 P CA 1.567 64.646 63.100 -0.036 0.000 0.813 123 P CB 0.425 32.109 31.700 -0.026 0.000 0.778 124 A N -0.853 121.950 122.820 -0.028 0.000 1.861 124 A HA -0.062 4.261 4.320 0.005 0.000 0.212 124 A C 2.068 179.638 177.584 -0.023 0.000 1.199 124 A CA 0.973 52.996 52.037 -0.023 0.000 0.613 124 A CB -1.177 17.813 19.000 -0.016 0.000 0.846 124 A HN -0.023 nan 8.150 nan 0.000 0.446 125 I N 0.824 121.381 120.570 -0.021 0.000 2.252 125 I HA -0.137 4.036 4.170 0.005 0.000 0.245 125 I C 0.536 176.634 176.117 -0.030 0.000 1.102 125 I CA 1.348 62.639 61.300 -0.016 0.000 1.385 125 I CB -1.174 36.822 38.000 -0.006 0.000 1.064 125 I HN 0.292 nan 8.210 nan 0.000 0.414 126 D N 1.128 121.492 120.400 -0.059 0.000 2.395 126 D HA -0.007 4.636 4.640 0.005 0.000 0.226 126 D C 1.706 177.917 176.300 -0.149 0.000 1.146 126 D CA 0.026 53.956 54.000 -0.118 0.000 0.830 126 D CB 0.265 40.979 40.800 -0.145 0.000 0.958 126 D HN 0.390 nan 8.370 nan 0.000 0.501 127 K N 0.685 121.033 120.400 -0.087 0.000 2.218 127 K HA -0.285 4.038 4.320 0.005 0.000 0.205 127 K C 1.866 178.414 176.600 -0.087 0.000 1.046 127 K CA 1.206 57.450 56.287 -0.073 0.000 0.933 127 K CB -0.242 32.236 32.500 -0.037 0.000 0.728 127 K HN -0.029 nan 8.250 nan 0.000 0.454 128 Q N 0.693 120.436 119.800 -0.096 0.000 2.079 128 Q HA 0.068 4.411 4.340 0.005 0.000 0.200 128 Q C 2.133 178.024 176.000 -0.182 0.000 0.974 128 Q CA 2.053 57.822 55.803 -0.057 0.000 0.840 128 Q CB -0.610 28.167 28.738 0.065 0.000 0.898 128 Q HN 0.439 nan 8.270 nan 0.000 0.430 129 A N -0.617 121.883 122.820 -0.533 0.000 1.933 129 A HA -0.104 4.219 4.320 0.005 0.000 0.218 129 A C 2.254 179.662 177.584 -0.294 0.000 1.175 129 A CA 1.589 53.169 52.037 -0.761 0.000 0.628 129 A CB -0.751 17.569 19.000 -1.133 0.000 0.814 129 A HN 0.272 nan 8.150 nan 0.000 0.444 130 V N -0.194 119.598 119.914 -0.203 0.000 2.358 130 V HA -0.198 3.925 4.120 0.005 0.000 0.246 130 V C 2.776 178.837 176.094 -0.055 0.000 1.047 130 V CA 2.241 64.481 62.300 -0.101 0.000 1.035 130 V CB -0.786 30.992 31.823 -0.075 0.000 0.658 130 V HN 0.552 nan 8.190 nan 0.000 0.452 131 S N -0.441 115.231 115.700 -0.047 0.000 2.356 131 S HA -0.230 4.243 4.470 0.005 0.000 0.223 131 S C 1.951 176.557 174.600 0.011 0.000 1.032 131 S CA 1.672 59.866 58.200 -0.010 0.000 1.005 131 S CB -0.281 62.919 63.200 0.000 0.000 0.867 131 S HN 0.673 nan 8.310 nan 0.000 0.449 132 E N 1.078 121.291 120.200 0.021 0.000 2.077 132 E HA -0.098 4.255 4.350 0.005 0.000 0.193 132 E C 2.407 179.037 176.600 0.050 0.000 0.989 132 E CA 0.896 57.334 56.400 0.064 0.000 0.800 132 E CB -0.267 29.512 29.700 0.133 0.000 0.746 132 E HN 0.490 nan 8.360 nan 0.000 0.452 133 A N 0.928 123.759 122.820 0.018 0.000 1.873 133 A HA -0.231 4.092 4.320 0.005 0.000 0.218 133 A C 2.410 180.009 177.584 0.025 0.000 1.193 133 A CA 2.178 54.226 52.037 0.018 0.000 0.629 133 A CB -1.099 17.896 19.000 -0.008 0.000 0.826 133 A HN 0.199 nan 8.150 nan 0.000 0.447 134 T N 0.201 114.765 114.554 0.016 0.000 2.759 134 T HA -0.043 4.310 4.350 0.005 0.000 0.269 134 T C 2.150 176.868 174.700 0.030 0.000 1.042 134 T CA 1.600 63.712 62.100 0.020 0.000 1.140 134 T CB -0.472 68.404 68.868 0.012 0.000 0.864 134 T HN 0.635 nan 8.240 nan 0.000 0.455 135 A N 1.500 124.342 122.820 0.036 0.000 1.845 135 A HA -0.070 4.253 4.320 0.005 0.000 0.215 135 A C 2.568 180.181 177.584 0.049 0.000 1.195 135 A CA 1.948 54.011 52.037 0.043 0.000 0.616 135 A CB -1.034 17.997 19.000 0.052 0.000 0.832 135 A HN 0.524 nan 8.150 nan 0.000 0.443 136 V N -3.109 116.841 119.914 0.059 0.000 3.380 136 V HA 0.432 4.555 4.120 0.005 0.000 0.268 136 V C 1.328 177.456 176.094 0.056 0.000 1.168 136 V CA 0.783 63.121 62.300 0.064 0.000 1.156 136 V CB -1.139 30.731 31.823 0.079 0.000 0.785 136 V HN 1.799 nan 8.190 nan 0.000 0.487 137 G N 0.633 109.463 108.800 0.049 0.000 2.248 137 G HA2 -0.203 3.760 3.960 0.005 0.000 0.252 137 G HA3 -0.203 3.760 3.960 0.005 0.000 0.252 137 G C -0.291 174.642 174.900 0.056 0.000 1.085 137 G CA 0.238 45.368 45.100 0.050 0.000 0.845 137 G HN 0.616 nan 8.290 nan 0.000 0.494 138 I N 0.628 121.228 120.570 0.050 0.000 2.392 138 I HA 0.334 4.507 4.170 0.005 0.000 0.295 138 I C -1.855 174.296 176.117 0.055 0.000 0.985 138 I CA -2.642 58.688 61.300 0.050 0.000 1.221 138 I CB 1.863 39.881 38.000 0.030 0.000 1.366 138 I HN -0.104 nan 8.210 nan 0.000 0.467 139 P HA 0.092 nan 4.420 nan 0.000 0.269 139 P C -0.971 176.367 177.300 0.063 0.000 1.209 139 P CA -0.141 63.024 63.100 0.107 0.000 0.776 139 P CB 0.650 32.502 31.700 0.252 0.000 0.876 140 V N 3.904 123.837 119.914 0.031 0.000 2.407 140 V HA 0.229 4.352 4.120 0.005 0.000 0.291 140 V C -0.047 176.040 176.094 -0.011 0.000 1.018 140 V CA -0.580 61.730 62.300 0.017 0.000 0.842 140 V CB 1.926 33.751 31.823 0.002 0.000 0.996 140 V HN 0.212 nan 8.190 nan 0.000 0.426 141 V N 4.316 124.242 119.914 0.019 0.000 2.394 141 V HA 0.900 5.023 4.120 0.005 0.000 0.282 141 V C 0.318 176.504 176.094 0.153 0.000 1.031 141 V CA -0.218 62.057 62.300 -0.041 0.000 0.881 141 V CB 1.459 33.150 31.823 -0.221 0.000 0.982 141 V HN 1.005 nan 8.190 nan 0.000 0.451 142 A N 5.023 127.896 122.820 0.087 0.000 2.515 142 A HA 0.822 5.145 4.320 0.005 0.000 0.298 142 A C -1.083 176.544 177.584 0.072 0.000 1.059 142 A CA -0.693 51.425 52.037 0.135 0.000 0.698 142 A CB 1.356 20.379 19.000 0.038 0.000 1.289 142 A HN 0.754 nan 8.150 nan 0.000 0.404 143 L N 1.033 122.295 121.223 0.064 0.000 2.313 143 L HA 0.369 4.712 4.340 0.005 0.000 0.282 143 L C -0.679 176.163 176.870 -0.047 0.000 1.092 143 L CA -0.302 54.526 54.840 -0.020 0.000 0.831 143 L CB 0.515 42.539 42.059 -0.059 0.000 1.159 143 L HN 0.659 nan 8.230 nan 0.000 0.442 144 C N 2.075 121.323 119.300 -0.087 0.000 2.408 144 C HA 0.417 4.880 4.460 0.005 0.000 0.321 144 C C 0.209 175.155 174.990 -0.072 0.000 1.245 144 C CA -0.938 58.036 59.018 -0.073 0.000 1.523 144 C CB 1.466 29.162 27.740 -0.075 0.000 2.178 144 C HN 0.658 nan 8.230 nan 0.000 0.488 145 D N 0.892 121.268 120.400 -0.040 0.000 2.388 145 D HA 0.187 4.831 4.640 0.005 0.000 0.254 145 D C 1.417 177.701 176.300 -0.026 0.000 1.111 145 D CA 0.067 54.051 54.000 -0.027 0.000 0.993 145 D CB 1.582 42.374 40.800 -0.013 0.000 1.118 145 D HN 0.628 nan 8.370 nan 0.000 0.502 146 S N 1.260 116.948 115.700 -0.021 0.000 2.407 146 S HA -0.254 4.219 4.470 0.005 0.000 0.235 146 S C 1.209 175.746 174.600 -0.104 0.000 1.036 146 S CA 1.487 59.650 58.200 -0.062 0.000 1.013 146 S CB -0.480 62.670 63.200 -0.084 0.000 0.820 146 S HN 0.668 nan 8.310 nan 0.000 0.476 147 N N 1.414 120.071 118.700 -0.072 0.000 2.461 147 N HA 0.014 4.757 4.740 0.005 0.000 0.188 147 N C -0.169 175.314 175.510 -0.045 0.000 1.134 147 N CA 0.062 53.072 53.050 -0.066 0.000 0.878 147 N CB -0.554 37.911 38.487 -0.037 0.000 0.972 147 N HN 0.539 nan 8.380 nan 0.000 0.456 148 N N 0.285 118.963 118.700 -0.036 0.000 2.509 148 N HA 0.099 4.843 4.740 0.005 0.000 0.287 148 N C -1.008 174.492 175.510 -0.016 0.000 1.121 148 N CA -0.417 52.619 53.050 -0.024 0.000 0.977 148 N CB 1.391 39.864 38.487 -0.023 0.000 1.167 148 N HN 0.020 nan 8.380 nan 0.000 0.476 149 S N 0.124 115.816 115.700 -0.013 0.000 2.489 149 S HA 0.225 4.698 4.470 0.005 0.000 0.291 149 S C 0.144 174.744 174.600 0.000 0.000 1.151 149 S CA -0.827 57.369 58.200 -0.006 0.000 1.082 149 S CB 0.567 63.761 63.200 -0.010 0.000 1.019 149 S HN 0.578 nan 8.310 nan 0.000 0.492 150 S N 3.845 119.553 115.700 0.013 0.000 2.481 150 S HA 0.440 4.913 4.470 0.005 0.000 0.243 150 S C 1.197 175.802 174.600 0.008 0.000 1.152 150 S CA -0.162 58.048 58.200 0.017 0.000 1.168 150 S CB 0.273 63.503 63.200 0.051 0.000 0.835 150 S HN 0.842 nan 8.310 nan 0.000 0.474 151 A N 2.020 124.841 122.820 0.000 0.000 1.898 151 A HA -0.025 4.298 4.320 0.005 0.000 0.216 151 A C 1.525 179.107 177.584 -0.003 0.000 1.181 151 A CA 1.288 53.324 52.037 -0.002 0.000 0.620 151 A CB -0.245 18.753 19.000 -0.004 0.000 0.819 151 A HN 0.557 nan 8.150 nan 0.000 0.442 152 D N -0.673 119.723 120.400 -0.006 0.000 2.462 152 D HA 0.254 4.897 4.640 0.005 0.000 0.221 152 D C -0.665 175.629 176.300 -0.010 0.000 1.173 152 D CA 0.090 54.086 54.000 -0.006 0.000 0.831 152 D CB 0.786 41.581 40.800 -0.008 0.000 1.001 152 D HN 0.096 nan 8.370 nan 0.000 0.499 153 V N 2.005 121.912 119.914 -0.011 0.000 2.348 153 V HA 0.075 4.198 4.120 0.005 0.000 0.270 153 V C 1.123 177.198 176.094 -0.031 0.000 1.037 153 V CA -0.413 61.875 62.300 -0.019 0.000 0.872 153 V CB 1.905 33.718 31.823 -0.017 0.000 1.002 153 V HN -0.017 nan 8.190 nan 0.000 0.464 154 D N 3.447 123.817 120.400 -0.050 0.000 2.183 154 D HA 0.029 4.672 4.640 0.005 0.000 0.203 154 D C 0.447 176.662 176.300 -0.143 0.000 0.969 154 D CA 1.175 55.129 54.000 -0.077 0.000 0.842 154 D CB 0.879 41.638 40.800 -0.068 0.000 0.957 154 D HN 0.308 nan 8.370 nan 0.000 0.484 155 L N 1.538 122.653 121.223 -0.181 0.000 2.446 155 L HA 0.259 4.602 4.340 0.005 0.000 0.268 155 L C -1.264 175.514 176.870 -0.154 0.000 0.975 155 L CA -0.453 54.250 54.840 -0.229 0.000 0.848 155 L CB 2.144 43.931 42.059 -0.453 0.000 1.225 155 L HN -0.352 nan 8.230 nan 0.000 0.410 156 V N 5.905 125.759 119.914 -0.100 0.000 2.465 156 V HA 0.367 4.491 4.120 0.005 0.000 0.279 156 V C 0.316 176.259 176.094 -0.252 0.000 1.045 156 V CA -0.183 62.036 62.300 -0.134 0.000 0.938 156 V CB 1.702 33.484 31.823 -0.068 0.000 0.986 156 V HN 0.527 nan 8.190 nan 0.000 0.467 157 I N 7.542 127.965 120.570 -0.244 0.000 2.388 157 I HA 0.299 4.473 4.170 0.005 0.000 0.281 157 I C -2.237 173.689 176.117 -0.318 0.000 1.046 157 I CA -1.896 59.252 61.300 -0.253 0.000 1.187 157 I CB 1.973 39.894 38.000 -0.132 0.000 1.351 157 I HN 0.432 nan 8.210 nan 0.000 0.472 158 P HA 0.069 nan 4.420 nan 0.000 0.269 158 P C -0.248 176.929 177.300 -0.205 0.000 1.263 158 P CA 0.478 63.291 63.100 -0.479 0.000 0.813 158 P CB 0.995 32.202 31.700 -0.822 0.000 0.868 159 T N 2.260 116.742 114.554 -0.119 0.000 2.786 159 T HA 0.162 4.515 4.350 0.005 0.000 0.316 159 T C -1.126 173.564 174.700 -0.017 0.000 1.503 159 T CA -0.779 61.297 62.100 -0.040 0.000 1.019 159 T CB 0.963 69.822 68.868 -0.015 0.000 1.415 159 T HN 0.261 nan 8.240 nan 0.000 0.496 160 N N 2.633 121.336 118.700 0.006 0.000 2.438 160 N HA 0.078 4.821 4.740 0.005 0.000 0.267 160 N C 0.277 175.802 175.510 0.025 0.000 1.222 160 N CA 0.094 53.148 53.050 0.008 0.000 0.930 160 N CB 0.321 38.804 38.487 -0.007 0.000 1.083 160 N HN 0.667 nan 8.380 nan 0.000 0.476 161 N N 2.867 121.582 118.700 0.024 0.000 2.275 161 N HA 0.097 4.840 4.740 0.005 0.000 0.236 161 N C 0.041 175.592 175.510 0.069 0.000 1.154 161 N CA -0.113 52.963 53.050 0.044 0.000 0.866 161 N CB 0.420 38.917 38.487 0.017 0.000 1.093 161 N HN 0.482 nan 8.380 nan 0.000 0.515 162 K N -0.477 119.965 120.400 0.070 0.000 2.367 162 K HA 0.225 4.548 4.320 0.005 0.000 0.198 162 K C 1.022 177.714 176.600 0.153 0.000 1.132 162 K CA 0.253 56.596 56.287 0.092 0.000 0.941 162 K CB 0.266 32.803 32.500 0.061 0.000 1.052 162 K HN 0.181 nan 8.250 nan 0.000 0.507 163 G N 1.239 110.102 108.800 0.104 0.000 2.432 163 G HA2 -0.069 3.894 3.960 0.005 0.000 0.239 163 G HA3 -0.069 3.894 3.960 0.005 0.000 0.239 163 G C 0.300 175.213 174.900 0.022 0.000 1.291 163 G CA -0.099 45.046 45.100 0.076 0.000 0.863 163 G HN 0.176 nan 8.290 nan 0.000 0.560 164 R N 0.993 121.381 120.500 -0.187 0.000 2.066 164 R HA -0.087 4.256 4.340 0.005 0.000 0.232 164 R C 2.459 178.641 176.300 -0.196 0.000 1.131 164 R CA 1.201 57.016 56.100 -0.475 0.000 0.955 164 R CB -0.066 29.605 30.300 -1.048 0.000 0.851 164 R HN 0.460 nan 8.270 nan 0.000 0.432 165 R N 0.434 120.853 120.500 -0.136 0.000 2.119 165 R HA 0.093 4.436 4.340 0.005 0.000 0.222 165 R C 1.866 178.173 176.300 0.012 0.000 1.088 165 R CA 1.548 57.611 56.100 -0.062 0.000 0.984 165 R CB -0.564 29.697 30.300 -0.065 0.000 0.884 165 R HN 0.338 nan 8.270 nan 0.000 0.447 166 A N 0.427 123.265 122.820 0.029 0.000 1.902 166 A HA -0.081 4.242 4.320 0.005 0.000 0.217 166 A C 2.133 179.797 177.584 0.133 0.000 1.181 166 A CA 1.393 53.478 52.037 0.080 0.000 0.623 166 A CB -0.583 18.453 19.000 0.060 0.000 0.818 166 A HN 0.339 nan 8.150 nan 0.000 0.443 167 L N -1.009 120.304 121.223 0.149 0.000 2.291 167 L HA -0.104 4.239 4.340 0.005 0.000 0.214 167 L C 2.949 180.041 176.870 0.370 0.000 1.120 167 L CA 0.682 55.689 54.840 0.279 0.000 0.799 167 L CB -0.437 41.784 42.059 0.269 0.000 0.925 167 L HN 0.458 nan 8.230 nan 0.000 0.446 168 A N 0.297 123.252 122.820 0.226 0.000 1.872 168 A HA -0.167 4.156 4.320 0.005 0.000 0.214 168 A C 2.258 180.022 177.584 0.301 0.000 1.187 168 A CA 1.225 53.416 52.037 0.256 0.000 0.614 168 A CB -0.490 18.573 19.000 0.105 0.000 0.826 168 A HN 0.330 nan 8.150 nan 0.000 0.442 169 I N -0.270 120.417 120.570 0.194 0.000 2.202 169 I HA -0.183 3.990 4.170 0.005 0.000 0.242 169 I C 2.204 178.540 176.117 0.366 0.000 1.091 169 I CA 1.314 62.752 61.300 0.230 0.000 1.368 169 I CB -0.013 38.049 38.000 0.103 0.000 1.058 169 I HN 0.166 nan 8.210 nan 0.000 0.410 170 V N 0.553 120.640 119.914 0.289 0.000 2.255 170 V HA -0.337 3.786 4.120 0.005 0.000 0.247 170 V C 2.249 178.480 176.094 0.229 0.000 1.051 170 V CA 2.161 64.595 62.300 0.224 0.000 1.018 170 V CB -1.097 30.785 31.823 0.099 0.000 0.641 170 V HN 0.403 nan 8.190 nan 0.000 0.445 171 Y N -1.302 119.176 120.300 0.297 0.000 2.165 171 Y HA -0.280 4.273 4.550 0.005 0.000 0.286 171 Y C 2.297 178.421 175.900 0.373 0.000 1.155 171 Y CA 2.123 60.452 58.100 0.381 0.000 1.164 171 Y CB -0.613 38.098 38.460 0.419 0.000 0.978 171 Y HN 0.384 nan 8.280 nan 0.000 0.513 172 W N 0.612 122.000 121.300 0.146 0.000 2.315 172 W HA -0.277 4.385 4.660 0.004 0.000 0.323 172 W C 2.003 178.437 176.519 -0.141 0.000 1.233 172 W CA 2.065 59.211 57.345 -0.332 0.000 1.267 172 W CB -0.882 28.420 29.460 -0.264 0.000 1.160 172 W HN 0.018 nan 8.180 nan 0.000 0.474 173 L N 0.134 121.325 121.223 -0.053 0.000 1.971 173 L HA -0.336 4.007 4.340 0.005 0.000 0.215 173 L C 2.721 179.440 176.870 -0.252 0.000 1.072 173 L CA 2.056 56.720 54.840 -0.294 0.000 0.758 173 L CB -1.278 40.797 42.059 0.028 0.000 0.889 173 L HN 0.106 nan 8.230 nan 0.000 0.433 174 L N -0.618 120.604 121.223 -0.001 0.000 2.021 174 L HA -0.311 4.032 4.340 0.005 0.000 0.215 174 L C 2.806 179.688 176.870 0.019 0.000 1.074 174 L CA 1.584 56.480 54.840 0.093 0.000 0.760 174 L CB -0.841 41.404 42.059 0.309 0.000 0.889 174 L HN 0.336 nan 8.230 nan 0.000 0.433 175 A N -0.477 122.349 122.820 0.010 0.000 1.930 175 A HA -0.221 4.102 4.320 0.005 0.000 0.217 175 A C 2.429 179.623 177.584 -0.651 0.000 1.175 175 A CA 1.671 53.541 52.037 -0.279 0.000 0.627 175 A CB -0.536 18.413 19.000 -0.085 0.000 0.815 175 A HN 0.362 nan 8.150 nan 0.000 0.443 176 R N -0.438 119.434 120.500 -1.047 0.000 2.061 176 R HA -0.137 4.206 4.340 0.005 0.000 0.230 176 R C 2.009 177.823 176.300 -0.810 0.000 1.140 176 R CA 1.555 56.693 56.100 -1.604 0.000 0.940 176 R CB -0.292 29.065 30.300 -1.571 0.000 0.839 176 R HN 0.418 nan 8.270 nan 0.000 0.429 177 E N 0.732 120.619 120.200 -0.521 0.000 2.114 177 E HA -0.239 4.114 4.350 0.005 0.000 0.199 177 E C 2.047 178.511 176.600 -0.226 0.000 1.008 177 E CA 1.430 57.655 56.400 -0.293 0.000 0.810 177 E CB -0.287 29.303 29.700 -0.184 0.000 0.739 177 E HN 0.498 nan 8.360 nan 0.000 0.456 178 I N 0.756 121.190 120.570 -0.227 0.000 2.179 178 I HA -0.264 3.909 4.170 0.005 0.000 0.242 178 I C 2.469 178.489 176.117 -0.162 0.000 1.088 178 I CA 1.078 62.285 61.300 -0.155 0.000 1.357 178 I CB -0.356 37.556 38.000 -0.147 0.000 1.051 178 I HN 0.015 nan 8.210 nan 0.000 0.409 179 A N 0.595 123.273 122.820 -0.237 0.000 1.933 179 A HA -0.237 4.086 4.320 0.005 0.000 0.218 179 A C 2.324 179.840 177.584 -0.113 0.000 1.175 179 A CA 1.626 53.575 52.037 -0.148 0.000 0.628 179 A CB -0.461 18.450 19.000 -0.149 0.000 0.814 179 A HN 0.300 nan 8.150 nan 0.000 0.444 180 K N -0.429 119.869 120.400 -0.169 0.000 1.991 180 K HA -0.138 4.185 4.320 0.005 0.000 0.212 180 K C 1.824 178.381 176.600 -0.073 0.000 1.049 180 K CA 1.831 58.053 56.287 -0.109 0.000 0.932 180 K CB -0.450 31.970 32.500 -0.132 0.000 0.717 180 K HN 0.557 nan 8.250 nan 0.000 0.441 181 I N 0.794 121.316 120.570 -0.080 0.000 2.194 181 I HA -0.332 3.841 4.170 0.005 0.000 0.246 181 I C 2.166 178.258 176.117 -0.041 0.000 1.093 181 I CA 1.478 62.745 61.300 -0.055 0.000 1.355 181 I CB -0.296 37.673 38.000 -0.053 0.000 1.046 181 I HN 0.167 nan 8.210 nan 0.000 0.413 182 R N 0.680 121.155 120.500 -0.041 0.000 2.240 182 R HA 0.098 4.441 4.340 0.005 0.000 0.203 182 R C 1.403 177.695 176.300 -0.014 0.000 1.011 182 R CA 0.681 56.767 56.100 -0.024 0.000 1.007 182 R CB -0.077 30.211 30.300 -0.020 0.000 0.911 182 R HN 0.510 nan 8.270 nan 0.000 0.468 183 G N 1.671 110.461 108.800 -0.016 0.000 2.176 183 G HA2 -0.303 3.661 3.960 0.005 0.000 0.252 183 G HA3 -0.303 3.661 3.960 0.005 0.000 0.252 183 G C -0.249 174.659 174.900 0.014 0.000 1.024 183 G CA -0.078 45.020 45.100 -0.004 0.000 0.755 183 G HN 0.336 nan 8.290 nan 0.000 0.507 184 Q N -0.236 119.578 119.800 0.024 0.000 2.259 184 Q HA 0.387 4.730 4.340 0.005 0.000 0.246 184 Q C -0.105 175.950 176.000 0.092 0.000 0.920 184 Q CA -0.607 55.229 55.803 0.055 0.000 0.895 184 Q CB 1.057 29.837 28.738 0.069 0.000 1.220 184 Q HN 0.326 nan 8.270 nan 0.000 0.439 185 D N 1.797 122.247 120.400 0.083 0.000 2.363 185 D HA 0.010 4.653 4.640 0.005 0.000 0.263 185 D C -1.578 174.805 176.300 0.138 0.000 1.258 185 D CA 0.256 54.305 54.000 0.080 0.000 0.907 185 D CB 0.005 40.822 40.800 0.030 0.000 1.107 185 D HN 0.271 nan 8.370 nan 0.000 0.495 186 F N 3.466 123.415 119.950 -0.001 0.000 2.375 186 F HA 0.288 4.818 4.527 0.005 0.000 0.361 186 F C 0.966 176.774 175.800 0.014 0.000 1.117 186 F CA -0.352 57.665 58.000 0.027 0.000 1.037 186 F CB 1.334 40.339 39.000 0.008 0.000 1.192 186 F HN 0.372 nan 8.300 nan 0.000 0.452 187 T N 0.815 115.037 114.554 -0.555 0.000 3.003 187 T HA 0.231 4.585 4.350 0.005 0.000 0.261 187 T C 0.314 174.730 174.700 -0.473 0.000 1.003 187 T CA -0.009 61.829 62.100 -0.437 0.000 0.917 187 T CB -0.509 68.165 68.868 -0.324 0.000 1.084 187 T HN 0.352 nan 8.240 nan 0.000 0.522 188 Y N 3.537 123.490 120.300 -0.578 0.000 2.394 188 Y HA 0.430 4.983 4.550 0.005 0.000 0.351 188 Y C 1.289 177.188 175.900 -0.002 0.000 1.272 188 Y CA -0.036 57.937 58.100 -0.212 0.000 1.508 188 Y CB 0.398 38.850 38.460 -0.013 0.000 1.369 188 Y HN 0.347 nan 8.280 nan 0.000 0.639 189 S N -0.489 115.381 115.700 0.285 0.000 2.632 189 S HA 0.456 4.929 4.470 0.005 0.000 0.289 189 S C 0.555 174.980 174.600 -0.291 0.000 1.115 189 S CA -0.865 57.373 58.200 0.063 0.000 0.889 189 S CB 0.918 64.095 63.200 -0.037 0.000 1.116 189 S HN 0.633 nan 8.310 nan 0.000 0.486 190 I N 0.856 120.813 120.570 -1.022 0.000 2.143 190 I HA -0.261 3.912 4.170 0.005 0.000 0.245 190 I C 2.378 178.344 176.117 -0.253 0.000 1.068 190 I CA 1.845 62.608 61.300 -0.895 0.000 1.326 190 I CB -0.528 36.953 38.000 -0.864 0.000 1.028 190 I HN 0.696 nan 8.210 nan 0.000 0.412 191 E N 0.835 120.926 120.200 -0.182 0.000 2.204 191 E HA -0.206 4.147 4.350 0.005 0.000 0.195 191 E C 1.597 178.219 176.600 0.036 0.000 0.990 191 E CA 1.231 57.594 56.400 -0.061 0.000 0.821 191 E CB -0.300 29.363 29.700 -0.062 0.000 0.750 191 E HN 0.540 nan 8.360 nan 0.000 0.477 192 D N -0.962 119.509 120.400 0.118 0.000 2.178 192 D HA -0.114 4.529 4.640 0.005 0.000 0.202 192 D C 1.004 177.446 176.300 0.236 0.000 0.974 192 D CA 0.749 54.879 54.000 0.217 0.000 0.841 192 D CB -0.060 40.973 40.800 0.389 0.000 0.953 192 D HN 0.149 nan 8.370 nan 0.000 0.478 193 F N 1.021 120.989 119.950 0.030 0.000 2.512 193 F HA 0.170 4.700 4.527 0.006 0.000 0.296 193 F C 1.126 176.925 175.800 -0.002 0.000 1.110 193 F CA 0.115 58.140 58.000 0.042 0.000 1.446 193 F CB -0.181 38.925 39.000 0.175 0.000 1.092 193 F HN -0.170 nan 8.300 nan 0.000 0.554 194 E N 0.587 120.866 120.200 0.131 0.000 2.437 194 E HA 0.310 4.663 4.350 0.005 0.000 0.263 194 E C -0.021 176.567 176.600 -0.020 0.000 1.030 194 E CA -0.216 56.199 56.400 0.023 0.000 0.934 194 E CB 0.678 30.362 29.700 -0.027 0.000 0.943 194 E HN 0.171 nan 8.360 nan 0.000 0.444 195 A N 3.597 126.382 122.820 -0.057 0.000 2.286 195 A HA 0.164 4.487 4.320 0.005 0.000 0.286 195 A C 0.169 177.730 177.584 -0.038 0.000 1.097 195 A CA -0.455 51.561 52.037 -0.035 0.000 0.821 195 A CB 0.732 19.745 19.000 0.021 0.000 1.076 195 A HN 0.809 nan 8.150 nan 0.000 0.490 196 E N 0.234 120.438 120.200 0.007 0.000 2.428 196 E HA 0.293 4.646 4.350 0.005 0.000 0.257 196 E C -0.677 175.949 176.600 0.043 0.000 1.197 196 E CA -0.107 56.301 56.400 0.014 0.000 0.974 196 E CB 0.384 30.097 29.700 0.022 0.000 0.976 196 E HN 0.554 nan 8.360 nan 0.000 0.463 197 L N 0.000 121.243 121.223 0.034 0.000 2.949 197 L HA 0.000 4.343 4.340 0.005 0.000 0.249 197 L CA 0.000 54.875 54.840 0.059 0.000 0.813 197 L CB 0.000 42.071 42.059 0.020 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502