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 3a3t_1_C DATA FIRST_RESID -4 DATA SEQUENCE DDDKXXXXXX XXXXXXXXXX XXXXXXXXAG LVEGQNYTVL ANPIPQQQAG DATA SEQUENCE KVEVLEFFGY FCPHCAHLEP VLSKHAKSFK DDMYLRTEHV VWQKEMLTLA DATA SEQUENCE RLAAAVDMAA ADSKDVANSH IFDAMVNQKI KLQNPEVLKK WLGEQTAFDG DATA SEQUENCE KKVLAAYESP ESQARADKMQ ELTETFQIDG TPTVIVGGKY KVEFADWESG DATA SEQUENCE MNTIDLLADK VREEQKA 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.299 176.300 -0.001 0.000 2.045 -4 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 -4 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 -3 D N 1.835 122.233 120.400 -0.004 0.000 2.488 -3 D HA 0.261 4.900 4.640 -0.001 0.000 0.238 -3 D C -0.333 175.966 176.300 -0.001 0.000 1.138 -3 D CA 0.483 54.482 54.000 -0.002 0.000 0.873 -3 D CB 0.266 41.064 40.800 -0.004 0.000 1.183 -3 D HN 0.102 nan 8.370 nan 0.000 0.458 -2 D N 1.371 121.773 120.400 0.004 0.000 2.357 -2 D HA 0.261 4.900 4.640 -0.001 0.000 0.242 -2 D C 0.675 176.976 176.300 0.002 0.000 1.153 -2 D CA 0.160 54.165 54.000 0.009 0.000 0.918 -2 D CB 0.776 41.580 40.800 0.007 0.000 1.181 -2 D HN 0.356 nan 8.370 nan 0.000 0.435 25 G N 0.146 108.945 108.800 -0.001 0.000 2.179 25 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.260 25 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.260 25 G C 0.228 175.140 174.900 0.021 0.000 0.977 25 G CA 0.523 45.623 45.100 0.001 0.000 0.641 25 G HN 1.573 nan 8.290 nan 0.000 0.533 26 L N 1.030 122.278 121.223 0.042 0.000 2.725 26 L HA 0.495 4.834 4.340 -0.001 0.000 0.270 26 L C -0.447 176.531 176.870 0.180 0.000 1.422 26 L CA -0.250 54.655 54.840 0.108 0.000 0.770 26 L CB 1.261 43.330 42.059 0.016 0.000 1.081 26 L HN -0.006 nan 8.230 nan 0.000 0.527 27 V N 0.728 120.703 119.914 0.102 0.000 2.378 27 V HA 0.236 4.355 4.120 -0.001 0.000 0.288 27 V C 0.344 176.243 176.094 -0.325 0.000 1.016 27 V CA -0.685 61.587 62.300 -0.046 0.000 0.840 27 V CB 2.171 33.962 31.823 -0.055 0.000 0.994 27 V HN 0.417 nan 8.190 nan 0.000 0.431 28 E N 3.386 123.263 120.200 -0.537 0.000 2.452 28 E HA 0.320 4.669 4.350 -0.001 0.000 0.261 28 E C 1.305 177.658 176.600 -0.412 0.000 0.987 28 E CA 1.137 57.030 56.400 -0.845 0.000 0.926 28 E CB 0.546 29.918 29.700 -0.547 0.000 0.934 28 E HN 1.025 nan 8.360 nan 0.000 0.452 29 G N 3.327 111.909 108.800 -0.364 0.000 2.253 29 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.251 29 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.251 29 G C 0.918 175.733 174.900 -0.142 0.000 0.998 29 G CA 0.692 45.681 45.100 -0.185 0.000 0.621 29 G HN 0.583 nan 8.290 nan 0.000 0.524 30 Q N -0.497 119.201 119.800 -0.169 0.000 2.619 30 Q HA 0.309 4.648 4.340 -0.001 0.000 0.230 30 Q C 2.044 177.995 176.000 -0.081 0.000 0.871 30 Q CA 1.294 57.036 55.803 -0.101 0.000 0.934 30 Q CB 0.007 28.696 28.738 -0.083 0.000 1.183 30 Q HN 0.397 nan 8.270 nan 0.000 0.631 31 N N -0.916 117.732 118.700 -0.087 0.000 2.348 31 N HA 0.133 4.872 4.740 -0.001 0.000 0.183 31 N C -0.558 174.987 175.510 0.058 0.000 1.094 31 N CA 0.353 53.394 53.050 -0.014 0.000 0.885 31 N CB 1.267 39.777 38.487 0.039 0.000 1.065 31 N HN 0.274 nan 8.380 nan 0.000 0.472 32 Y N -1.869 118.389 120.300 -0.070 0.000 2.670 32 Y HA 0.650 5.199 4.550 -0.001 0.000 0.334 32 Y C -1.142 174.761 175.900 0.006 0.000 1.185 32 Y CA -0.967 57.108 58.100 -0.042 0.000 1.053 32 Y CB 0.997 39.422 38.460 -0.058 0.000 1.298 32 Y HN -0.353 nan 8.280 nan 0.000 0.459 33 T N 1.744 116.400 114.554 0.169 0.000 2.909 33 T HA 0.570 4.919 4.350 -0.001 0.000 0.299 33 T C -1.466 173.409 174.700 0.292 0.000 1.073 33 T CA -0.691 61.465 62.100 0.093 0.000 0.999 33 T CB 1.869 70.774 68.868 0.061 0.000 1.098 33 T HN 0.629 nan 8.240 nan 0.000 0.477 34 V N 3.979 124.036 119.914 0.238 0.000 2.432 34 V HA 0.364 4.483 4.120 -0.001 0.000 0.275 34 V C -0.077 176.091 176.094 0.123 0.000 1.043 34 V CA -0.836 61.623 62.300 0.265 0.000 0.925 34 V CB 0.963 32.950 31.823 0.273 0.000 0.985 34 V HN 0.639 nan 8.190 nan 0.000 0.466 35 L N 3.956 125.219 121.223 0.066 0.000 2.426 35 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 35 L C 1.504 178.406 176.870 0.054 0.000 1.169 35 L CA 1.006 55.879 54.840 0.054 0.000 0.836 35 L CB 0.780 42.854 42.059 0.024 0.000 1.112 35 L HN 0.782 nan 8.230 nan 0.000 0.465 36 A N 3.652 126.516 122.820 0.073 0.000 1.902 36 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 36 A C 0.730 178.358 177.584 0.074 0.000 1.181 36 A CA 1.249 53.325 52.037 0.064 0.000 0.623 36 A CB -0.308 18.727 19.000 0.058 0.000 0.818 36 A HN 0.780 nan 8.150 nan 0.000 0.443 37 N N 0.217 118.993 118.700 0.126 0.000 2.346 37 N HA 0.411 5.150 4.740 -0.001 0.000 0.289 37 N C -3.220 172.420 175.510 0.216 0.000 1.027 37 N CA -1.238 51.913 53.050 0.168 0.000 0.864 37 N CB 1.616 40.217 38.487 0.191 0.000 1.370 37 N HN -0.000 nan 8.380 nan 0.000 0.481 38 P HA 0.223 nan 4.420 nan 0.000 0.271 38 P C -0.199 177.066 177.300 -0.058 0.000 1.218 38 P CA -0.026 63.066 63.100 -0.014 0.000 0.780 38 P CB 0.957 32.636 31.700 -0.035 0.000 0.901 39 I N 3.980 124.361 120.570 -0.315 0.000 2.304 39 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 39 I C -1.964 174.045 176.117 -0.180 0.000 1.018 39 I CA -2.365 58.616 61.300 -0.532 0.000 1.260 39 I CB 0.855 38.442 38.000 -0.689 0.000 1.390 39 I HN 0.140 nan 8.210 nan 0.000 0.475 40 P HA -0.024 nan 4.420 nan 0.000 0.260 40 P C -0.595 176.705 177.300 -0.001 0.000 1.172 40 P CA 0.211 63.317 63.100 0.010 0.000 0.760 40 P CB 0.312 32.053 31.700 0.068 0.000 0.773 41 Q N 2.108 121.913 119.800 0.009 0.000 2.417 41 Q HA 0.048 4.387 4.340 -0.001 0.000 0.241 41 Q C 1.228 177.279 176.000 0.085 0.000 1.008 41 Q CA -0.043 55.789 55.803 0.049 0.000 0.901 41 Q CB 0.546 29.326 28.738 0.071 0.000 1.259 41 Q HN 0.470 nan 8.270 nan 0.000 0.489 42 Q N 0.050 119.937 119.800 0.145 0.000 2.245 42 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 42 Q C -0.130 175.899 176.000 0.049 0.000 0.955 42 Q CA 0.923 56.781 55.803 0.092 0.000 0.870 42 Q CB 0.438 29.231 28.738 0.092 0.000 0.945 42 Q HN 0.459 nan 8.270 nan 0.000 0.461 43 Q N -1.093 118.769 119.800 0.104 0.000 2.309 43 Q HA 0.454 4.793 4.340 -0.001 0.000 0.270 43 Q C -0.209 175.842 176.000 0.085 0.000 1.023 43 Q CA -0.289 55.530 55.803 0.026 0.000 0.758 43 Q CB 1.829 30.486 28.738 -0.134 0.000 1.247 43 Q HN 0.106 nan 8.270 nan 0.000 0.455 44 A N 2.452 125.297 122.820 0.042 0.000 1.933 44 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 44 A C 1.701 179.308 177.584 0.039 0.000 1.175 44 A CA 1.869 53.928 52.037 0.038 0.000 0.628 44 A CB -0.430 18.583 19.000 0.021 0.000 0.814 44 A HN 0.848 nan 8.150 nan 0.000 0.444 45 G N -1.067 107.754 108.800 0.035 0.000 2.985 45 G HA2 0.213 4.172 3.960 -0.001 0.000 0.209 45 G HA3 0.213 4.172 3.960 -0.001 0.000 0.209 45 G C 0.742 175.668 174.900 0.044 0.000 1.165 45 G CA 0.098 45.216 45.100 0.029 0.000 0.776 45 G HN 0.511 nan 8.290 nan 0.000 0.541 46 K N -0.941 119.511 120.400 0.088 0.000 2.380 46 K HA 0.618 4.937 4.320 -0.001 0.000 0.243 46 K C -1.098 175.544 176.600 0.071 0.000 1.071 46 K CA -0.872 55.486 56.287 0.118 0.000 0.942 46 K CB 2.121 34.774 32.500 0.256 0.000 1.324 46 K HN -0.173 nan 8.250 nan 0.000 0.517 47 V N 1.698 121.614 119.914 0.004 0.000 2.311 47 V HA 0.159 4.278 4.120 -0.001 0.000 0.275 47 V C -0.344 175.544 176.094 -0.343 0.000 1.022 47 V CA -0.552 61.669 62.300 -0.133 0.000 0.830 47 V CB 0.878 32.603 31.823 -0.163 0.000 1.012 47 V HN 0.624 nan 8.190 nan 0.000 0.452 48 E N 3.871 123.829 120.200 -0.402 0.000 2.259 48 E HA 0.435 4.784 4.350 -0.001 0.000 0.281 48 E C -1.120 175.206 176.600 -0.457 0.000 1.027 48 E CA -0.455 55.498 56.400 -0.745 0.000 0.838 48 E CB 1.596 30.997 29.700 -0.500 0.000 1.066 48 E HN 0.487 nan 8.360 nan 0.000 0.401 49 V N 6.353 125.996 119.914 -0.452 0.000 2.333 49 V HA 0.207 4.326 4.120 -0.001 0.000 0.274 49 V C -0.451 175.564 176.094 -0.131 0.000 1.028 49 V CA -0.690 61.498 62.300 -0.187 0.000 0.851 49 V CB 0.935 32.733 31.823 -0.041 0.000 1.000 49 V HN 0.527 nan 8.190 nan 0.000 0.456 50 L N 5.141 126.309 121.223 -0.092 0.000 2.298 50 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 50 L C -0.163 176.675 176.870 -0.054 0.000 1.013 50 L CA 0.089 54.858 54.840 -0.119 0.000 0.824 50 L CB 1.361 43.325 42.059 -0.158 0.000 1.221 50 L HN 0.750 nan 8.230 nan 0.000 0.418 51 E N 4.931 125.088 120.200 -0.072 0.000 2.092 51 E HA 0.256 4.605 4.350 -0.001 0.000 0.271 51 E C -1.423 175.172 176.600 -0.008 0.000 0.919 51 E CA -0.638 55.779 56.400 0.027 0.000 0.760 51 E CB 0.581 30.293 29.700 0.019 0.000 1.106 51 E HN 0.557 nan 8.360 nan 0.000 0.408 52 F N 5.675 125.693 119.950 0.113 0.000 2.420 52 F HA 0.283 4.810 4.527 -0.001 0.000 0.352 52 F C 0.156 175.988 175.800 0.054 0.000 1.108 52 F CA -0.312 57.721 58.000 0.055 0.000 1.162 52 F CB 0.370 39.385 39.000 0.025 0.000 1.118 52 F HN 0.375 nan 8.300 nan 0.000 0.510 53 F N 0.512 120.365 119.950 -0.162 0.000 2.706 53 F HA 0.992 5.518 4.527 -0.001 0.000 0.328 53 F C -0.538 174.791 175.800 -0.785 0.000 1.123 53 F CA -1.960 55.839 58.000 -0.335 0.000 0.978 53 F CB 1.275 40.097 39.000 -0.296 0.000 1.404 53 F HN 0.499 nan 8.300 nan 0.000 0.497 54 G N -0.478 107.748 108.800 -0.957 0.000 2.662 54 G HA2 0.425 4.384 3.960 -0.001 0.000 0.302 54 G HA3 0.425 4.384 3.960 -0.001 0.000 0.302 54 G C -1.393 172.898 174.900 -1.016 0.000 1.389 54 G CA -0.598 43.367 45.100 -1.893 0.000 0.998 54 G HN 0.683 nan 8.290 nan 0.000 0.502 55 Y N 1.256 121.172 120.300 -0.640 0.000 2.569 55 Y HA -0.034 4.515 4.550 -0.001 0.000 0.293 55 Y C 2.151 177.954 175.900 -0.161 0.000 1.144 55 Y CA 1.005 58.865 58.100 -0.400 0.000 1.321 55 Y CB -0.332 37.965 38.460 -0.273 0.000 0.982 55 Y HN 0.695 nan 8.280 nan 0.000 0.558 56 F N -3.789 116.288 119.950 0.212 0.000 2.727 56 F HA 0.281 4.807 4.527 -0.002 0.000 0.302 56 F C 0.644 176.531 175.800 0.145 0.000 1.097 56 F CA -1.222 56.868 58.000 0.151 0.000 1.330 56 F CB -0.719 38.344 39.000 0.105 0.000 1.084 56 F HN -0.109 nan 8.300 nan 0.000 0.578 57 C N 4.280 123.698 119.300 0.196 0.000 2.246 57 C HA 0.403 4.862 4.460 -0.001 0.000 0.329 57 C C -0.805 174.235 174.990 0.082 0.000 1.221 57 C CA -2.094 57.057 59.018 0.222 0.000 1.697 57 C CB 0.279 28.077 27.740 0.097 0.000 2.312 57 C HN 0.184 nan 8.230 nan 0.000 0.509 58 P HA -0.128 nan 4.420 nan 0.000 0.215 58 P C 1.077 178.146 177.300 -0.384 0.000 1.153 58 P CA 1.732 64.711 63.100 -0.202 0.000 0.853 58 P CB -0.092 31.517 31.700 -0.150 0.000 0.788 59 H N -1.901 117.057 119.070 -0.186 0.000 2.423 59 H HA -0.089 4.466 4.556 -0.002 0.000 0.297 59 H C 1.840 176.903 175.328 -0.442 0.000 1.075 59 H CA 0.762 56.752 56.048 -0.097 0.000 1.342 59 H CB -0.297 29.614 29.762 0.248 0.000 1.395 59 H HN 0.159 nan 8.280 nan 0.000 0.530 60 C N 0.481 119.639 119.300 -0.237 0.000 2.446 60 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 60 C C 3.110 177.587 174.990 -0.856 0.000 1.275 60 C CA 0.796 59.574 59.018 -0.400 0.000 1.727 60 C CB -0.964 26.759 27.740 -0.029 0.000 2.010 60 C HN 0.656 nan 8.230 nan 0.000 0.486 61 A N 0.124 122.352 122.820 -0.986 0.000 1.908 61 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 61 A C 1.741 178.919 177.584 -0.676 0.000 1.181 61 A CA 1.929 53.216 52.037 -1.250 0.000 0.627 61 A CB -1.024 17.600 19.000 -0.626 0.000 0.818 61 A HN 0.834 nan 8.150 nan 0.000 0.445 62 H N -1.893 116.892 119.070 -0.476 0.000 2.363 62 H HA -0.006 4.549 4.556 -0.002 0.000 0.301 62 H C 1.994 176.920 175.328 -0.671 0.000 1.074 62 H CA 0.934 56.754 56.048 -0.380 0.000 1.354 62 H CB -0.011 29.706 29.762 -0.075 0.000 1.397 62 H HN 0.416 nan 8.280 nan 0.000 0.516 63 L N 1.702 122.334 121.223 -0.984 0.000 2.141 63 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 63 L C 2.227 178.733 176.870 -0.608 0.000 1.094 63 L CA 1.517 55.667 54.840 -1.150 0.000 0.763 63 L CB -0.438 40.768 42.059 -1.421 0.000 0.908 63 L HN 0.169 nan 8.230 nan 0.000 0.437 64 E N 0.263 120.123 120.200 -0.567 0.000 2.048 64 E HA -0.214 4.135 4.350 -0.001 0.000 0.202 64 E C -0.509 175.938 176.600 -0.255 0.000 1.021 64 E CA 2.459 58.613 56.400 -0.409 0.000 0.825 64 E CB -1.334 28.075 29.700 -0.486 0.000 0.756 64 E HN 0.371 nan 8.360 nan 0.000 0.454 65 P HA -0.087 nan 4.420 nan 0.000 0.217 65 P C 1.475 178.709 177.300 -0.110 0.000 1.151 65 P CA 1.016 64.037 63.100 -0.131 0.000 0.828 65 P CB 0.040 31.678 31.700 -0.103 0.000 0.788 66 V N -0.222 119.614 119.914 -0.131 0.000 2.270 66 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 66 V C 2.389 178.453 176.094 -0.049 0.000 1.043 66 V CA 1.598 63.854 62.300 -0.073 0.000 1.014 66 V CB -1.242 30.544 31.823 -0.061 0.000 0.645 66 V HN 0.043 nan 8.190 nan 0.000 0.447 67 L N 0.075 121.240 121.223 -0.096 0.000 2.027 67 L HA -0.098 4.241 4.340 -0.001 0.000 0.206 67 L C 2.667 179.490 176.870 -0.078 0.000 1.074 67 L CA 2.334 57.150 54.840 -0.040 0.000 0.745 67 L CB -0.953 41.063 42.059 -0.071 0.000 0.898 67 L HN 0.346 nan 8.230 nan 0.000 0.433 68 S N -0.827 114.804 115.700 -0.116 0.000 2.365 68 S HA -0.309 4.160 4.470 -0.001 0.000 0.225 68 S C 2.200 176.718 174.600 -0.137 0.000 1.039 68 S CA 2.025 60.150 58.200 -0.125 0.000 1.033 68 S CB -0.259 62.876 63.200 -0.107 0.000 0.887 68 S HN 0.471 nan 8.310 nan 0.000 0.447 69 K N -0.148 120.194 120.400 -0.097 0.000 2.025 69 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 69 K C 2.147 178.680 176.600 -0.111 0.000 1.049 69 K CA 1.719 57.956 56.287 -0.083 0.000 0.933 69 K CB -0.515 31.962 32.500 -0.038 0.000 0.714 69 K HN 0.547 nan 8.250 nan 0.000 0.438 70 H N -0.287 118.672 119.070 -0.186 0.000 2.422 70 H HA -0.028 4.527 4.556 -0.001 0.000 0.298 70 H C 1.493 176.478 175.328 -0.571 0.000 1.098 70 H CA 1.777 57.693 56.048 -0.220 0.000 1.315 70 H CB -0.222 29.485 29.762 -0.092 0.000 1.382 70 H HN 0.302 nan 8.280 nan 0.000 0.523 71 A N 0.732 123.081 122.820 -0.786 0.000 1.933 71 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 71 A C 2.229 179.249 177.584 -0.940 0.000 1.175 71 A CA 1.682 52.805 52.037 -1.524 0.000 0.628 71 A CB -0.373 18.192 19.000 -0.723 0.000 0.814 71 A HN 0.486 nan 8.150 nan 0.000 0.444 72 K N 0.332 120.454 120.400 -0.464 0.000 2.280 72 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 72 K C 1.847 178.326 176.600 -0.202 0.000 1.047 72 K CA 1.326 57.467 56.287 -0.243 0.000 0.942 72 K CB -0.125 32.287 32.500 -0.147 0.000 0.739 72 K HN 0.645 nan 8.250 nan 0.000 0.457 73 S N 0.077 115.600 115.700 -0.295 0.000 2.605 73 S HA 0.089 4.559 4.470 -0.001 0.000 0.217 73 S C 0.322 174.900 174.600 -0.036 0.000 0.958 73 S CA -0.561 57.540 58.200 -0.164 0.000 0.919 73 S CB -0.139 62.954 63.200 -0.179 0.000 0.780 73 S HN -0.074 nan 8.310 nan 0.000 0.507 74 F N 3.376 123.235 119.950 -0.152 0.000 2.518 74 F HA 0.391 4.917 4.527 -0.001 0.000 0.359 74 F C 1.132 176.901 175.800 -0.052 0.000 1.118 74 F CA -1.474 56.460 58.000 -0.109 0.000 1.287 74 F CB 0.265 39.224 39.000 -0.068 0.000 1.132 74 F HN 0.076 nan 8.300 nan 0.000 0.587 75 K N 1.785 122.270 120.400 0.143 0.000 2.276 75 K HA 0.007 4.326 4.320 -0.001 0.000 0.259 75 K C 0.632 177.280 176.600 0.080 0.000 1.001 75 K CA -0.020 56.311 56.287 0.072 0.000 0.927 75 K CB 0.369 32.885 32.500 0.026 0.000 0.969 75 K HN 0.493 nan 8.250 nan 0.000 0.490 76 D N 0.782 121.217 120.400 0.058 0.000 2.271 76 D HA -0.195 4.444 4.640 -0.001 0.000 0.207 76 D C 0.802 177.137 176.300 0.059 0.000 0.983 76 D CA 1.250 55.283 54.000 0.056 0.000 0.878 76 D CB -0.056 40.763 40.800 0.033 0.000 0.920 76 D HN 0.568 nan 8.370 nan 0.000 0.479 77 D N -0.372 120.054 120.400 0.042 0.000 2.319 77 D HA -0.006 4.633 4.640 -0.001 0.000 0.230 77 D C 0.237 176.568 176.300 0.051 0.000 1.094 77 D CA -0.138 53.887 54.000 0.042 0.000 0.856 77 D CB -0.175 40.633 40.800 0.013 0.000 0.915 77 D HN 0.226 nan 8.370 nan 0.000 0.517 78 M N 0.812 120.445 119.600 0.056 0.000 2.386 78 M HA 0.473 4.953 4.480 -0.001 0.000 0.293 78 M C -2.113 174.260 176.300 0.123 0.000 1.120 78 M CA -0.865 54.392 55.300 -0.071 0.000 0.909 78 M CB 2.134 34.519 32.600 -0.358 0.000 1.661 78 M HN 0.031 nan 8.290 nan 0.000 0.452 79 Y N 2.547 122.820 120.300 -0.045 0.000 2.625 79 Y HA 0.775 5.324 4.550 -0.001 0.000 0.338 79 Y C -2.364 173.649 175.900 0.187 0.000 1.123 79 Y CA -1.499 56.694 58.100 0.156 0.000 1.046 79 Y CB 1.152 39.656 38.460 0.074 0.000 1.299 79 Y HN 0.632 nan 8.280 nan 0.000 0.464 80 L N 3.544 124.968 121.223 0.334 0.000 2.295 80 L HA 0.637 4.976 4.340 -0.001 0.000 0.285 80 L C -0.557 176.407 176.870 0.157 0.000 1.035 80 L CA -0.619 54.333 54.840 0.187 0.000 0.806 80 L CB 1.269 43.434 42.059 0.177 0.000 1.214 80 L HN 0.876 nan 8.230 nan 0.000 0.426 81 R N 2.795 123.319 120.500 0.040 0.000 2.599 81 R HA 0.756 5.095 4.340 -0.001 0.000 0.295 81 R C -1.347 174.928 176.300 -0.042 0.000 0.963 81 R CA -0.243 55.883 56.100 0.042 0.000 0.883 81 R CB 1.611 31.939 30.300 0.047 0.000 1.171 81 R HN 0.811 nan 8.270 nan 0.000 0.450 82 T N 0.330 114.865 114.554 -0.031 0.000 2.893 82 T HA 0.549 4.898 4.350 -0.001 0.000 0.291 82 T C -0.896 173.816 174.700 0.020 0.000 1.028 82 T CA -0.941 61.148 62.100 -0.019 0.000 0.995 82 T CB 2.123 70.958 68.868 -0.055 0.000 1.051 82 T HN 0.475 nan 8.240 nan 0.000 0.470 83 E N 1.266 121.453 120.200 -0.021 0.000 2.308 83 E HA 0.232 4.581 4.350 -0.001 0.000 0.275 83 E C -1.210 175.240 176.600 -0.249 0.000 0.890 83 E CA -0.736 55.593 56.400 -0.119 0.000 0.754 83 E CB 1.812 31.294 29.700 -0.364 0.000 1.207 83 E HN 0.762 nan 8.360 nan 0.000 0.426 84 H N 2.283 121.050 119.070 -0.505 0.000 2.620 84 H HA 0.206 4.761 4.556 -0.001 0.000 0.313 84 H C 0.105 175.152 175.328 -0.469 0.000 1.075 84 H CA -0.321 55.170 56.048 -0.929 0.000 1.397 84 H CB 0.908 30.158 29.762 -0.854 0.000 1.446 84 H HN 0.346 nan 8.280 nan 0.000 0.493 85 V N 3.493 123.091 119.914 -0.526 0.000 2.843 85 V HA 0.195 4.315 4.120 -0.001 0.000 0.305 85 V C 0.133 176.056 176.094 -0.284 0.000 1.065 85 V CA -0.555 61.494 62.300 -0.417 0.000 1.116 85 V CB 0.869 32.132 31.823 -0.934 0.000 0.968 85 V HN 0.423 nan 8.190 nan 0.000 0.487 86 V N 5.126 124.903 119.914 -0.228 0.000 2.357 86 V HA 0.280 4.399 4.120 -0.001 0.000 0.281 86 V C -0.143 175.966 176.094 0.026 0.000 1.015 86 V CA -0.251 62.004 62.300 -0.075 0.000 0.827 86 V CB 1.111 32.941 31.823 0.012 0.000 1.018 86 V HN 1.063 nan 8.190 nan 0.000 0.432 87 W N 3.236 124.593 121.300 0.095 0.000 3.211 87 W HA 0.286 4.946 4.660 -0.001 0.000 0.292 87 W C 0.846 177.380 176.519 0.024 0.000 1.268 87 W CA -0.052 57.321 57.345 0.047 0.000 1.702 87 W CB 0.296 29.776 29.460 0.035 0.000 1.092 87 W HN 0.677 nan 8.180 nan 0.000 0.643 88 Q N -1.964 117.965 119.800 0.214 0.000 2.702 88 Q HA 0.206 4.546 4.340 -0.001 0.000 0.289 88 Q C 0.715 176.765 176.000 0.085 0.000 0.923 88 Q CA -0.777 55.102 55.803 0.127 0.000 0.787 88 Q CB 1.768 30.570 28.738 0.106 0.000 1.476 88 Q HN -0.204 nan 8.270 nan 0.000 0.402 89 K N 0.656 121.092 120.400 0.060 0.000 2.052 89 K HA -0.287 4.032 4.320 -0.001 0.000 0.215 89 K C 0.995 177.620 176.600 0.042 0.000 1.053 89 K CA 2.655 58.969 56.287 0.044 0.000 0.934 89 K CB 0.033 32.553 32.500 0.034 0.000 0.717 89 K HN 0.650 nan 8.250 nan 0.000 0.450 90 E N 0.248 120.474 120.200 0.043 0.000 2.209 90 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 90 E C 1.722 178.349 176.600 0.044 0.000 0.993 90 E CA 1.253 57.676 56.400 0.039 0.000 0.819 90 E CB -0.097 29.622 29.700 0.032 0.000 0.745 90 E HN 0.380 nan 8.360 nan 0.000 0.477 91 M N -0.129 119.505 119.600 0.055 0.000 2.558 91 M HA 0.047 4.526 4.480 -0.001 0.000 0.255 91 M C 1.437 177.740 176.300 0.005 0.000 1.113 91 M CA 0.395 55.733 55.300 0.064 0.000 1.097 91 M CB 0.241 32.909 32.600 0.113 0.000 1.426 91 M HN 0.169 nan 8.290 nan 0.000 0.488 92 L N -0.254 120.975 121.223 0.010 0.000 2.079 92 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 92 L C 2.025 178.888 176.870 -0.012 0.000 1.081 92 L CA 1.545 56.379 54.840 -0.011 0.000 0.752 92 L CB -0.699 41.363 42.059 0.005 0.000 0.896 92 L HN 0.338 nan 8.230 nan 0.000 0.433 93 T N 0.267 114.842 114.554 0.035 0.000 2.699 93 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 93 T C 1.912 176.655 174.700 0.071 0.000 1.036 93 T CA 1.303 63.478 62.100 0.124 0.000 1.147 93 T CB -0.251 68.686 68.868 0.116 0.000 0.862 93 T HN 0.250 nan 8.240 nan 0.000 0.446 94 L N 0.586 121.755 121.223 -0.089 0.000 2.056 94 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 94 L C 3.075 179.664 176.870 -0.470 0.000 1.078 94 L CA 1.182 55.851 54.840 -0.284 0.000 0.749 94 L CB -0.705 41.082 42.059 -0.454 0.000 0.901 94 L HN 0.258 nan 8.230 nan 0.000 0.433 95 A N 0.025 122.573 122.820 -0.454 0.000 1.972 95 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 95 A C 2.379 179.921 177.584 -0.070 0.000 1.169 95 A CA 1.345 53.217 52.037 -0.276 0.000 0.635 95 A CB -0.424 18.492 19.000 -0.139 0.000 0.810 95 A HN 0.316 nan 8.150 nan 0.000 0.446 96 R N -1.284 119.210 120.500 -0.010 0.000 2.092 96 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 96 R C 2.093 178.512 176.300 0.197 0.000 1.119 96 R CA 1.262 57.390 56.100 0.047 0.000 0.970 96 R CB -0.469 29.798 30.300 -0.055 0.000 0.864 96 R HN 0.495 nan 8.270 nan 0.000 0.440 97 L N 0.865 122.234 121.223 0.242 0.000 2.017 97 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 97 L C 2.234 179.247 176.870 0.238 0.000 1.073 97 L CA 2.035 57.008 54.840 0.222 0.000 0.745 97 L CB -0.763 41.336 42.059 0.067 0.000 0.894 97 L HN 0.117 nan 8.230 nan 0.000 0.432 98 A N -0.366 122.634 122.820 0.300 0.000 1.883 98 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 98 A C 2.467 180.181 177.584 0.217 0.000 1.186 98 A CA 2.220 54.480 52.037 0.371 0.000 0.624 98 A CB -1.310 17.853 19.000 0.271 0.000 0.822 98 A HN 0.617 nan 8.150 nan 0.000 0.444 99 A N -0.280 122.624 122.820 0.139 0.000 1.902 99 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 99 A C 2.523 180.170 177.584 0.104 0.000 1.181 99 A CA 2.187 54.283 52.037 0.097 0.000 0.623 99 A CB -1.056 17.977 19.000 0.055 0.000 0.818 99 A HN 1.120 nan 8.150 nan 0.000 0.443 100 A N -0.526 122.374 122.820 0.134 0.000 1.908 100 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 100 A C 2.238 179.900 177.584 0.129 0.000 1.181 100 A CA 1.857 53.978 52.037 0.141 0.000 0.627 100 A CB -1.022 18.104 19.000 0.210 0.000 0.818 100 A HN 0.407 nan 8.150 nan 0.000 0.445 101 V N 0.688 120.686 119.914 0.140 0.000 2.287 101 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 101 V C 2.185 178.330 176.094 0.085 0.000 1.053 101 V CA 2.399 64.765 62.300 0.109 0.000 1.027 101 V CB -0.806 31.084 31.823 0.113 0.000 0.646 101 V HN 0.510 nan 8.190 nan 0.000 0.447 102 D N -0.580 119.874 120.400 0.090 0.000 2.144 102 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 102 D C 2.160 178.492 176.300 0.053 0.000 0.984 102 D CA 1.402 55.441 54.000 0.065 0.000 0.834 102 D CB -0.148 40.692 40.800 0.066 0.000 0.955 102 D HN 0.404 nan 8.370 nan 0.000 0.465 103 M N -0.152 119.484 119.600 0.060 0.000 2.160 103 M HA 0.008 4.487 4.480 -0.001 0.000 0.264 103 M C 1.981 178.310 176.300 0.048 0.000 1.073 103 M CA 1.322 56.651 55.300 0.048 0.000 1.142 103 M CB 0.170 32.799 32.600 0.049 0.000 1.358 103 M HN -0.052 nan 8.290 nan 0.000 0.422 104 A N -0.815 122.043 122.820 0.063 0.000 2.288 104 A HA 0.596 4.916 4.320 -0.001 0.000 0.216 104 A C 1.302 178.927 177.584 0.068 0.000 1.199 104 A CA 0.537 52.612 52.037 0.064 0.000 0.891 104 A CB 0.153 19.199 19.000 0.077 0.000 0.923 104 A HN 0.379 nan 8.150 nan 0.000 0.500 105 A N -1.017 121.844 122.820 0.069 0.000 2.676 105 A HA 0.650 4.969 4.320 -0.001 0.000 0.258 105 A C 1.371 178.978 177.584 0.039 0.000 0.898 105 A CA 0.769 52.846 52.037 0.066 0.000 1.087 105 A CB -0.657 18.404 19.000 0.100 0.000 1.214 105 A HN 0.822 nan 8.150 nan 0.000 0.474 106 A N 0.611 123.450 122.820 0.033 0.000 1.892 106 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 106 A C 1.544 179.136 177.584 0.014 0.000 1.188 106 A CA 2.237 54.287 52.037 0.021 0.000 0.631 106 A CB -0.391 18.620 19.000 0.019 0.000 0.822 106 A HN 0.448 nan 8.150 nan 0.000 0.447 107 D N -0.256 120.154 120.400 0.017 0.000 2.264 107 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 107 D C 1.473 177.781 176.300 0.014 0.000 0.966 107 D CA 1.442 55.450 54.000 0.013 0.000 0.864 107 D CB -0.185 40.624 40.800 0.014 0.000 0.933 107 D HN 0.575 nan 8.370 nan 0.000 0.499 108 S N -0.959 114.753 115.700 0.020 0.000 2.624 108 S HA 0.220 4.689 4.470 -0.001 0.000 0.246 108 S C 1.198 175.792 174.600 -0.009 0.000 1.072 108 S CA -0.679 57.534 58.200 0.022 0.000 1.045 108 S CB 0.816 64.049 63.200 0.055 0.000 0.851 108 S HN -0.021 nan 8.310 nan 0.000 0.480 109 K N 1.876 122.266 120.400 -0.016 0.000 2.057 109 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 109 K C 0.991 177.567 176.600 -0.041 0.000 1.050 109 K CA 1.833 58.098 56.287 -0.037 0.000 0.935 109 K CB -0.171 32.316 32.500 -0.021 0.000 0.715 109 K HN 0.260 nan 8.250 nan 0.000 0.439 110 D N 0.333 120.721 120.400 -0.021 0.000 2.126 110 D HA -0.186 4.453 4.640 -0.001 0.000 0.190 110 D C 1.930 178.241 176.300 0.018 0.000 1.001 110 D CA 1.431 55.427 54.000 -0.006 0.000 0.841 110 D CB -0.327 40.470 40.800 -0.005 0.000 0.949 110 D HN 0.063 nan 8.370 nan 0.000 0.446 111 V N 1.240 121.170 119.914 0.026 0.000 2.307 111 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 111 V C 2.516 178.634 176.094 0.041 0.000 1.045 111 V CA 1.686 64.050 62.300 0.106 0.000 1.024 111 V CB -0.778 31.113 31.823 0.113 0.000 0.651 111 V HN 0.189 nan 8.190 nan 0.000 0.449 112 A N 0.375 123.023 122.820 -0.287 0.000 1.877 112 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 112 A C 2.065 179.387 177.584 -0.436 0.000 1.186 112 A CA 2.294 53.796 52.037 -0.892 0.000 0.620 112 A CB -0.728 17.775 19.000 -0.827 0.000 0.822 112 A HN 0.567 nan 8.150 nan 0.000 0.443 113 N N -0.238 118.373 118.700 -0.148 0.000 2.142 113 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 113 N C 2.059 177.678 175.510 0.182 0.000 1.023 113 N CA 1.483 54.546 53.050 0.021 0.000 0.852 113 N CB -0.478 38.092 38.487 0.138 0.000 0.998 113 N HN 0.469 nan 8.380 nan 0.000 0.424 114 S N 0.078 115.878 115.700 0.167 0.000 2.365 114 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 114 S C 1.718 176.382 174.600 0.106 0.000 1.039 114 S CA 1.247 59.532 58.200 0.142 0.000 1.033 114 S CB -0.387 62.829 63.200 0.027 0.000 0.887 114 S HN 0.459 nan 8.310 nan 0.000 0.447 115 H N 0.056 119.190 119.070 0.107 0.000 2.428 115 H HA 0.077 4.632 4.556 -0.001 0.000 0.296 115 H C 2.216 177.707 175.328 0.271 0.000 1.062 115 H CA 1.515 57.706 56.048 0.239 0.000 1.350 115 H CB -0.136 29.830 29.762 0.341 0.000 1.403 115 H HN 0.447 nan 8.280 nan 0.000 0.533 116 I N 0.157 120.820 120.570 0.155 0.000 2.233 116 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 116 I C 2.120 178.113 176.117 -0.207 0.000 1.093 116 I CA 0.938 62.089 61.300 -0.248 0.000 1.380 116 I CB -0.359 37.181 38.000 -0.767 0.000 1.067 116 I HN -0.003 nan 8.210 nan 0.000 0.413 117 F N 1.345 121.293 119.950 -0.003 0.000 2.065 117 F HA -0.316 4.210 4.527 -0.002 0.000 0.298 117 F C 2.317 178.122 175.800 0.009 0.000 1.112 117 F CA 2.238 60.268 58.000 0.050 0.000 1.212 117 F CB -0.811 38.216 39.000 0.045 0.000 0.975 117 F HN 0.163 nan 8.300 nan 0.000 0.476 118 D N -0.448 120.079 120.400 0.213 0.000 2.117 118 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 118 D C 2.224 178.584 176.300 0.101 0.000 0.987 118 D CA 1.332 55.412 54.000 0.133 0.000 0.829 118 D CB -0.235 40.618 40.800 0.090 0.000 0.961 118 D HN 0.164 nan 8.370 nan 0.000 0.460 119 A N 0.075 122.941 122.820 0.077 0.000 1.892 119 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 119 A C 2.294 179.827 177.584 -0.085 0.000 1.188 119 A CA 2.011 54.026 52.037 -0.036 0.000 0.631 119 A CB -0.584 18.200 19.000 -0.360 0.000 0.822 119 A HN 0.356 nan 8.150 nan 0.000 0.447 120 M N -1.557 117.999 119.600 -0.073 0.000 2.299 120 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 120 M C 2.140 178.481 176.300 0.068 0.000 1.095 120 M CA 0.998 56.290 55.300 -0.013 0.000 1.165 120 M CB -0.334 32.283 32.600 0.028 0.000 1.349 120 M HN 0.216 nan 8.290 nan 0.000 0.446 121 V N 1.210 121.191 119.914 0.111 0.000 2.323 121 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 121 V C 1.559 177.701 176.094 0.080 0.000 1.041 121 V CA 1.990 64.357 62.300 0.112 0.000 1.025 121 V CB -0.828 31.067 31.823 0.120 0.000 0.656 121 V HN 0.506 nan 8.190 nan 0.000 0.451 122 N N -0.641 118.106 118.700 0.078 0.000 2.349 122 N HA -0.062 4.677 4.740 -0.001 0.000 0.180 122 N C 1.735 177.281 175.510 0.060 0.000 1.024 122 N CA 0.533 53.625 53.050 0.070 0.000 0.869 122 N CB 0.040 38.571 38.487 0.074 0.000 1.022 122 N HN 0.464 nan 8.380 nan 0.000 0.433 123 Q N 0.598 120.432 119.800 0.058 0.000 2.425 123 Q HA 0.145 4.484 4.340 -0.001 0.000 0.204 123 Q C -0.347 175.673 176.000 0.034 0.000 0.933 123 Q CA 0.203 56.039 55.803 0.054 0.000 0.939 123 Q CB 0.561 29.344 28.738 0.076 0.000 1.044 123 Q HN 0.044 nan 8.270 nan 0.000 0.513 124 K N -0.178 120.237 120.400 0.026 0.000 3.088 124 K HA -0.204 4.115 4.320 -0.001 0.000 0.273 124 K C -0.555 176.041 176.600 -0.006 0.000 1.111 124 K CA 0.749 57.046 56.287 0.017 0.000 0.803 124 K CB -2.619 29.895 32.500 0.024 0.000 1.226 124 K HN 0.360 nan 8.250 nan 0.000 0.485 125 I N 1.229 121.774 120.570 -0.041 0.000 2.496 125 I HA 0.028 4.197 4.170 -0.001 0.000 0.285 125 I C 1.295 177.346 176.117 -0.111 0.000 1.080 125 I CA -0.043 61.206 61.300 -0.085 0.000 1.404 125 I CB 0.591 38.494 38.000 -0.162 0.000 1.403 125 I HN -0.006 nan 8.210 nan 0.000 0.539 126 K N 7.111 127.466 120.400 -0.076 0.000 2.307 126 K HA 0.215 4.534 4.320 -0.001 0.000 0.240 126 K C 0.686 177.233 176.600 -0.088 0.000 1.214 126 K CA -0.146 56.107 56.287 -0.057 0.000 1.149 126 K CB 0.055 32.540 32.500 -0.025 0.000 1.668 126 K HN 0.708 nan 8.250 nan 0.000 0.314 127 L N 2.254 123.388 121.223 -0.148 0.000 2.551 127 L HA -0.127 4.212 4.340 -0.001 0.000 0.228 127 L C 2.444 179.250 176.870 -0.107 0.000 1.153 127 L CA 0.387 55.108 54.840 -0.198 0.000 0.851 127 L CB -0.191 41.647 42.059 -0.369 0.000 0.959 127 L HN 0.625 nan 8.230 nan 0.000 0.451 128 Q N 0.002 119.777 119.800 -0.040 0.000 2.435 128 Q HA -0.109 4.230 4.340 -0.001 0.000 0.207 128 Q C 0.496 176.497 176.000 0.002 0.000 0.956 128 Q CA 0.578 56.380 55.803 -0.001 0.000 0.917 128 Q CB -0.433 28.327 28.738 0.037 0.000 0.997 128 Q HN 0.293 nan 8.270 nan 0.000 0.497 129 N N 2.423 121.115 118.700 -0.013 0.000 2.406 129 N HA 0.137 4.877 4.740 -0.001 0.000 0.251 129 N C -2.110 173.394 175.510 -0.011 0.000 1.069 129 N CA -2.131 50.919 53.050 -0.001 0.000 0.947 129 N CB 1.619 40.104 38.487 -0.002 0.000 1.111 129 N HN -0.162 nan 8.380 nan 0.000 0.497 130 P HA -0.144 nan 4.420 nan 0.000 0.218 130 P C 0.940 178.232 177.300 -0.014 0.000 1.148 130 P CA 1.086 64.191 63.100 0.007 0.000 0.822 130 P CB 0.398 32.161 31.700 0.104 0.000 0.784 131 E N -0.211 119.994 120.200 0.009 0.000 2.051 131 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 131 E C 1.801 178.405 176.600 0.007 0.000 0.991 131 E CA 1.269 57.675 56.400 0.010 0.000 0.799 131 E CB -0.469 29.241 29.700 0.017 0.000 0.748 131 E HN -0.084 nan 8.360 nan 0.000 0.449 132 V N 1.373 121.291 119.914 0.005 0.000 2.332 132 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 132 V C 2.485 178.600 176.094 0.034 0.000 1.055 132 V CA 1.671 63.981 62.300 0.018 0.000 1.038 132 V CB -0.629 31.190 31.823 -0.006 0.000 0.651 132 V HN 0.370 nan 8.190 nan 0.000 0.450 133 L N 0.227 121.434 121.223 -0.027 0.000 2.017 133 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 133 L C 2.385 179.255 176.870 0.001 0.000 1.073 133 L CA 1.963 56.777 54.840 -0.043 0.000 0.745 133 L CB -0.764 41.173 42.059 -0.203 0.000 0.894 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 K N -0.456 119.906 120.400 -0.062 0.000 2.057 134 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 134 K C 2.193 178.791 176.600 -0.003 0.000 1.050 134 K CA 1.626 57.881 56.287 -0.054 0.000 0.935 134 K CB -0.196 32.281 32.500 -0.038 0.000 0.715 134 K HN 0.326 nan 8.250 nan 0.000 0.439 135 K N 0.377 120.794 120.400 0.028 0.000 2.002 135 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 135 K C 1.988 178.618 176.600 0.049 0.000 1.048 135 K CA 1.470 57.775 56.287 0.030 0.000 0.930 135 K CB -0.244 32.283 32.500 0.045 0.000 0.714 135 K HN 0.194 nan 8.250 nan 0.000 0.438 136 W N 1.660 122.918 121.300 -0.069 0.000 2.317 136 W HA -0.220 4.439 4.660 -0.001 0.000 0.318 136 W C 1.600 178.066 176.519 -0.088 0.000 1.227 136 W CA 1.699 59.006 57.345 -0.062 0.000 1.269 136 W CB -0.397 29.033 29.460 -0.049 0.000 1.155 136 W HN 0.059 nan 8.180 nan 0.000 0.484 137 L N 0.276 121.538 121.223 0.065 0.000 2.079 137 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 137 L C 2.621 179.308 176.870 -0.306 0.000 1.081 137 L CA 1.494 56.241 54.840 -0.154 0.000 0.752 137 L CB -1.425 40.638 42.059 0.006 0.000 0.896 137 L HN 0.260 nan 8.230 nan 0.000 0.433 138 G N -0.612 108.069 108.800 -0.198 0.000 2.448 138 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 138 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 138 G C 1.390 176.136 174.900 -0.257 0.000 1.127 138 G CA 0.443 45.428 45.100 -0.192 0.000 0.766 138 G HN 0.448 nan 8.290 nan 0.000 0.552 139 E N -0.149 119.859 120.200 -0.320 0.000 2.318 139 E HA 0.037 4.386 4.350 -0.001 0.000 0.193 139 E C 0.565 176.898 176.600 -0.445 0.000 0.998 139 E CA -0.173 56.031 56.400 -0.326 0.000 0.859 139 E CB 0.131 29.664 29.700 -0.277 0.000 0.812 139 E HN 0.257 nan 8.360 nan 0.000 0.492 140 Q N 0.646 120.040 119.800 -0.675 0.000 2.315 140 Q HA -0.022 4.317 4.340 -0.001 0.000 0.289 140 Q C 1.028 176.666 176.000 -0.604 0.000 1.044 140 Q CA 0.786 56.113 55.803 -0.794 0.000 0.920 140 Q CB 1.057 29.014 28.738 -1.303 0.000 1.214 140 Q HN 0.281 nan 8.270 nan 0.000 0.392 141 T N -2.535 111.744 114.554 -0.460 0.000 2.964 141 T HA 0.246 4.596 4.350 -0.001 0.000 0.249 141 T C 1.426 175.967 174.700 -0.265 0.000 1.000 141 T CA 0.350 62.263 62.100 -0.312 0.000 0.992 141 T CB 0.185 68.937 68.868 -0.194 0.000 1.087 141 T HN 0.429 nan 8.240 nan 0.000 0.489 142 A N 1.350 123.995 122.820 -0.291 0.000 2.014 142 A HA 0.481 4.800 4.320 -0.001 0.000 0.218 142 A C 0.670 178.239 177.584 -0.025 0.000 1.163 142 A CA 0.383 52.319 52.037 -0.169 0.000 0.652 142 A CB -0.628 18.161 19.000 -0.352 0.000 0.808 142 A HN 0.758 nan 8.150 nan 0.000 0.449 143 F N -3.285 116.502 119.950 -0.271 0.000 2.675 143 F HA 0.640 5.166 4.527 -0.001 0.000 0.324 143 F C -0.722 174.987 175.800 -0.153 0.000 1.106 143 F CA -2.325 55.574 58.000 -0.168 0.000 0.970 143 F CB 0.462 39.380 39.000 -0.136 0.000 1.385 143 F HN -0.172 nan 8.300 nan 0.000 0.489 144 D N 1.057 121.409 120.400 -0.079 0.000 2.545 144 D HA 0.199 4.838 4.640 -0.001 0.000 0.227 144 D C 1.432 177.575 176.300 -0.262 0.000 1.150 144 D CA 0.453 54.350 54.000 -0.172 0.000 1.046 144 D CB 0.608 41.384 40.800 -0.040 0.000 1.098 144 D HN 0.848 nan 8.370 nan 0.000 0.502 145 G N 2.704 111.138 108.800 -0.609 0.000 2.442 145 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 145 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 145 G C 1.538 176.306 174.900 -0.220 0.000 1.141 145 G CA 0.481 45.247 45.100 -0.557 0.000 0.763 145 G HN 0.402 nan 8.290 nan 0.000 0.554 146 K N 0.095 120.382 120.400 -0.189 0.000 2.103 146 K HA 0.008 4.327 4.320 -0.001 0.000 0.204 146 K C 2.399 178.975 176.600 -0.040 0.000 1.052 146 K CA 0.989 57.216 56.287 -0.101 0.000 0.945 146 K CB -0.096 32.345 32.500 -0.099 0.000 0.722 146 K HN 0.242 nan 8.250 nan 0.000 0.443 147 K N 1.184 121.564 120.400 -0.032 0.000 2.057 147 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 147 K C 1.977 178.608 176.600 0.051 0.000 1.050 147 K CA 0.903 57.196 56.287 0.011 0.000 0.935 147 K CB 0.089 32.598 32.500 0.015 0.000 0.715 147 K HN -0.094 nan 8.250 nan 0.000 0.439 148 V N 1.768 121.727 119.914 0.074 0.000 2.295 148 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 148 V C 2.297 178.471 176.094 0.134 0.000 1.049 148 V CA 1.561 63.940 62.300 0.132 0.000 1.024 148 V CB -0.450 31.506 31.823 0.221 0.000 0.648 148 V HN 0.373 nan 8.190 nan 0.000 0.447 149 L N 1.015 122.290 121.223 0.086 0.000 2.013 149 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 149 L C 2.460 179.420 176.870 0.149 0.000 1.073 149 L CA 2.511 57.409 54.840 0.097 0.000 0.753 149 L CB -1.109 40.964 42.059 0.023 0.000 0.890 149 L HN 0.242 nan 8.230 nan 0.000 0.432 150 A N -0.506 122.369 122.820 0.090 0.000 1.883 150 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 150 A C 2.470 180.107 177.584 0.088 0.000 1.186 150 A CA 2.257 54.340 52.037 0.076 0.000 0.624 150 A CB -1.291 17.734 19.000 0.043 0.000 0.822 150 A HN 0.619 nan 8.150 nan 0.000 0.444 151 A N -1.543 121.335 122.820 0.096 0.000 1.902 151 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 151 A C 2.137 179.780 177.584 0.098 0.000 1.181 151 A CA 1.688 53.776 52.037 0.085 0.000 0.623 151 A CB -0.930 18.124 19.000 0.089 0.000 0.818 151 A HN 0.816 nan 8.150 nan 0.000 0.443 152 Y N 0.919 121.239 120.300 0.034 0.000 2.193 152 Y HA -0.245 4.304 4.550 -0.002 0.000 0.285 152 Y C 2.034 177.947 175.900 0.021 0.000 1.166 152 Y CA 2.396 60.515 58.100 0.031 0.000 1.181 152 Y CB -0.166 38.317 38.460 0.038 0.000 0.976 152 Y HN 0.478 nan 8.280 nan 0.000 0.520 153 E N 0.091 120.334 120.200 0.072 0.000 2.435 153 E HA -0.004 4.346 4.350 -0.001 0.000 0.195 153 E C 0.978 177.542 176.600 -0.060 0.000 1.029 153 E CA 0.420 56.814 56.400 -0.011 0.000 0.865 153 E CB -0.047 29.716 29.700 0.106 0.000 0.833 153 E HN 0.426 nan 8.360 nan 0.000 0.510 154 S N 0.986 116.661 115.700 -0.041 0.000 2.584 154 S HA 0.059 4.528 4.470 -0.001 0.000 0.270 154 S C -1.894 172.666 174.600 -0.067 0.000 1.346 154 S CA -1.184 56.994 58.200 -0.036 0.000 1.018 154 S CB 1.049 64.242 63.200 -0.012 0.000 0.899 154 S HN -0.222 nan 8.310 nan 0.000 0.542 155 P HA -0.015 nan 4.420 nan 0.000 0.219 155 P C 1.393 178.667 177.300 -0.042 0.000 1.150 155 P CA 0.963 64.034 63.100 -0.048 0.000 0.814 155 P CB 0.020 31.703 31.700 -0.029 0.000 0.787 156 E N 0.437 120.620 120.200 -0.029 0.000 2.085 156 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 156 E C 1.980 178.566 176.600 -0.023 0.000 0.994 156 E CA 1.878 58.267 56.400 -0.018 0.000 0.801 156 E CB -0.314 29.383 29.700 -0.005 0.000 0.743 156 E HN 0.229 nan 8.360 nan 0.000 0.453 157 S N 0.037 115.714 115.700 -0.038 0.000 2.382 157 S HA -0.257 4.212 4.470 -0.001 0.000 0.228 157 S C 2.079 176.637 174.600 -0.071 0.000 1.027 157 S CA 1.374 59.547 58.200 -0.045 0.000 0.991 157 S CB -0.263 62.899 63.200 -0.063 0.000 0.823 157 S HN 0.240 nan 8.310 nan 0.000 0.469 158 Q N 2.000 121.741 119.800 -0.098 0.000 2.079 158 Q HA 0.167 4.506 4.340 -0.001 0.000 0.200 158 Q C 2.196 178.169 176.000 -0.045 0.000 0.974 158 Q CA 1.910 57.658 55.803 -0.091 0.000 0.840 158 Q CB -1.051 27.628 28.738 -0.098 0.000 0.898 158 Q HN 0.660 nan 8.270 nan 0.000 0.430 159 A N 0.350 123.151 122.820 -0.031 0.000 1.902 159 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 159 A C 2.134 179.718 177.584 -0.001 0.000 1.181 159 A CA 1.544 53.574 52.037 -0.012 0.000 0.623 159 A CB -0.490 18.506 19.000 -0.007 0.000 0.818 159 A HN 0.401 nan 8.150 nan 0.000 0.443 160 R N -0.555 119.944 120.500 -0.001 0.000 2.081 160 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 160 R C 2.504 178.810 176.300 0.011 0.000 1.131 160 R CA 1.300 57.407 56.100 0.011 0.000 0.960 160 R CB -0.478 29.831 30.300 0.015 0.000 0.856 160 R HN 0.521 nan 8.270 nan 0.000 0.436 161 A N 1.415 124.232 122.820 -0.005 0.000 1.877 161 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 161 A C 1.563 179.151 177.584 0.005 0.000 1.186 161 A CA 1.896 53.927 52.037 -0.010 0.000 0.620 161 A CB -0.472 18.507 19.000 -0.034 0.000 0.822 161 A HN 0.193 nan 8.150 nan 0.000 0.443 162 D N -0.444 119.959 120.400 0.005 0.000 2.149 162 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 162 D C 1.908 178.230 176.300 0.036 0.000 0.990 162 D CA 1.750 55.760 54.000 0.016 0.000 0.839 162 D CB -0.173 40.633 40.800 0.010 0.000 0.948 162 D HN 0.444 nan 8.370 nan 0.000 0.460 163 K N 0.507 120.931 120.400 0.041 0.000 2.057 163 K HA -0.000 4.319 4.320 -0.001 0.000 0.206 163 K C 2.066 178.721 176.600 0.092 0.000 1.050 163 K CA 0.867 57.192 56.287 0.064 0.000 0.935 163 K CB -0.323 32.212 32.500 0.058 0.000 0.715 163 K HN 0.086 nan 8.250 nan 0.000 0.439 164 M N 0.262 119.906 119.600 0.074 0.000 2.117 164 M HA -0.202 4.277 4.480 -0.001 0.000 0.262 164 M C 2.465 178.836 176.300 0.118 0.000 1.065 164 M CA 1.916 57.275 55.300 0.098 0.000 1.114 164 M CB -0.314 32.314 32.600 0.047 0.000 1.361 164 M HN 0.325 nan 8.290 nan 0.000 0.408 165 Q N 0.488 120.334 119.800 0.076 0.000 2.084 165 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 165 Q C 2.058 178.114 176.000 0.094 0.000 0.978 165 Q CA 1.439 57.287 55.803 0.074 0.000 0.844 165 Q CB -0.093 28.676 28.738 0.051 0.000 0.898 165 Q HN 0.406 nan 8.270 nan 0.000 0.426 166 E N 0.521 120.776 120.200 0.091 0.000 2.085 166 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 166 E C 2.050 178.731 176.600 0.134 0.000 0.994 166 E CA 1.128 57.580 56.400 0.087 0.000 0.801 166 E CB -0.185 29.560 29.700 0.075 0.000 0.743 166 E HN 0.472 nan 8.360 nan 0.000 0.453 167 L N 0.351 121.710 121.223 0.227 0.000 2.093 167 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 167 L C 2.722 179.780 176.870 0.314 0.000 1.085 167 L CA 1.603 56.684 54.840 0.402 0.000 0.755 167 L CB -0.574 41.792 42.059 0.512 0.000 0.904 167 L HN 0.113 nan 8.230 nan 0.000 0.435 168 T N -0.612 114.063 114.554 0.202 0.000 2.684 168 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 168 T C 1.736 176.501 174.700 0.109 0.000 1.036 168 T CA 1.614 63.772 62.100 0.097 0.000 1.148 168 T CB -0.156 68.773 68.868 0.103 0.000 0.863 168 T HN 0.417 nan 8.240 nan 0.000 0.436 169 E N 0.420 120.680 120.200 0.100 0.000 2.028 169 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 169 E C 2.582 179.171 176.600 -0.017 0.000 0.984 169 E CA 1.274 57.708 56.400 0.057 0.000 0.800 169 E CB -0.298 29.430 29.700 0.046 0.000 0.758 169 E HN 0.320 nan 8.360 nan 0.000 0.448 170 T N 0.810 115.319 114.554 -0.075 0.000 2.665 170 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 170 T C 1.172 175.617 174.700 -0.425 0.000 1.035 170 T CA 1.325 63.242 62.100 -0.304 0.000 1.151 170 T CB -0.260 68.325 68.868 -0.471 0.000 0.862 170 T HN 0.080 nan 8.240 nan 0.000 0.438 171 F N 1.161 121.107 119.950 -0.005 0.000 2.693 171 F HA 0.296 4.822 4.527 -0.002 0.000 0.303 171 F C 0.956 176.721 175.800 -0.058 0.000 1.097 171 F CA -0.405 57.576 58.000 -0.031 0.000 1.330 171 F CB -0.542 38.436 39.000 -0.036 0.000 1.067 171 F HN 0.086 nan 8.300 nan 0.000 0.565 172 Q N 0.847 120.682 119.800 0.059 0.000 2.451 172 Q HA -0.198 4.142 4.340 -0.001 0.000 0.305 172 Q C -0.526 175.498 176.000 0.041 0.000 1.345 172 Q CA 0.085 55.912 55.803 0.041 0.000 0.854 172 Q CB -1.648 27.102 28.738 0.020 0.000 1.162 172 Q HN 0.252 nan 8.270 nan 0.000 0.440 173 I N 2.178 122.757 120.570 0.014 0.000 2.389 173 I HA -0.016 4.153 4.170 -0.001 0.000 0.295 173 I C 1.157 177.433 176.117 0.265 0.000 1.117 173 I CA 0.528 61.818 61.300 -0.016 0.000 1.317 173 I CB -0.008 37.754 38.000 -0.396 0.000 1.431 173 I HN 0.268 nan 8.210 nan 0.000 0.521 174 D N 3.029 123.518 120.400 0.150 0.000 2.398 174 D HA 0.226 4.866 4.640 -0.001 0.000 0.210 174 D C 0.646 176.924 176.300 -0.036 0.000 1.094 174 D CA -0.099 53.880 54.000 -0.035 0.000 0.839 174 D CB 0.713 41.414 40.800 -0.164 0.000 0.963 174 D HN 0.451 nan 8.370 nan 0.000 0.506 175 G N -0.439 108.526 108.800 0.276 0.000 2.620 175 G HA2 0.581 4.540 3.960 -0.001 0.000 0.301 175 G HA3 0.581 4.540 3.960 -0.001 0.000 0.301 175 G C -0.950 174.227 174.900 0.461 0.000 1.347 175 G CA -0.750 44.546 45.100 0.328 0.000 0.971 175 G HN 0.140 nan 8.290 nan 0.000 0.488 176 T N -0.170 114.670 114.554 0.477 0.000 2.876 176 T HA 0.777 5.126 4.350 -0.001 0.000 0.289 176 T C -2.996 171.888 174.700 0.307 0.000 1.014 176 T CA -1.816 60.488 62.100 0.340 0.000 0.986 176 T CB 2.388 71.398 68.868 0.237 0.000 1.021 176 T HN 0.336 nan 8.240 nan 0.000 0.458 177 P HA 0.475 nan 4.420 nan 0.000 0.278 177 P C -0.716 176.768 177.300 0.308 0.000 1.238 177 P CA -0.356 62.862 63.100 0.196 0.000 0.794 177 P CB 0.630 32.328 31.700 -0.003 0.000 0.955 178 T N 1.349 116.103 114.554 0.333 0.000 2.809 178 T HA 0.417 4.766 4.350 -0.001 0.000 0.284 178 T C -0.570 174.372 174.700 0.403 0.000 0.992 178 T CA -0.391 61.931 62.100 0.370 0.000 0.957 178 T CB 0.827 69.873 68.868 0.296 0.000 0.942 178 T HN 0.031 nan 8.240 nan 0.000 0.439 179 V N 5.304 125.455 119.914 0.396 0.000 2.448 179 V HA 0.525 4.645 4.120 -0.001 0.000 0.295 179 V C -0.558 175.665 176.094 0.215 0.000 1.025 179 V CA -0.904 61.585 62.300 0.315 0.000 0.859 179 V CB 1.526 33.589 31.823 0.400 0.000 0.988 179 V HN 0.723 nan 8.190 nan 0.000 0.431 180 I N 5.376 126.043 120.570 0.162 0.000 2.404 180 I HA 0.523 4.692 4.170 -0.001 0.000 0.293 180 I C -0.185 175.948 176.117 0.027 0.000 0.992 180 I CA -0.705 60.654 61.300 0.100 0.000 1.149 180 I CB 1.847 39.904 38.000 0.095 0.000 1.315 180 I HN 0.233 nan 8.210 nan 0.000 0.446 181 V N 4.022 123.952 119.914 0.027 0.000 2.459 181 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 181 V C 0.990 177.067 176.094 -0.028 0.000 1.029 181 V CA -0.183 62.108 62.300 -0.016 0.000 0.874 181 V CB 1.219 33.040 31.823 -0.004 0.000 0.985 181 V HN 1.079 nan 8.190 nan 0.000 0.438 182 G N 3.353 112.100 108.800 -0.090 0.000 2.187 182 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.261 182 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.261 182 G C 1.243 176.058 174.900 -0.142 0.000 1.000 182 G CA 0.846 45.888 45.100 -0.097 0.000 0.718 182 G HN 2.312 nan 8.290 nan 0.000 0.519 183 G N -0.977 107.738 108.800 -0.142 0.000 2.212 183 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.266 183 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.266 183 G C 0.984 175.759 174.900 -0.208 0.000 0.978 183 G CA 1.569 46.574 45.100 -0.159 0.000 0.632 183 G HN 1.124 nan 8.290 nan 0.000 0.537 184 K N -1.430 118.775 120.400 -0.325 0.000 2.435 184 K HA 0.317 4.636 4.320 -0.001 0.000 0.199 184 K C -0.323 175.960 176.600 -0.528 0.000 1.153 184 K CA 0.169 56.139 56.287 -0.527 0.000 0.974 184 K CB 0.895 32.842 32.500 -0.921 0.000 0.997 184 K HN 0.329 nan 8.250 nan 0.000 0.547 185 Y N 2.055 122.353 120.300 -0.004 0.000 2.338 185 Y HA 0.299 4.847 4.550 -0.002 0.000 0.328 185 Y C -0.359 175.569 175.900 0.046 0.000 0.965 185 Y CA -1.556 56.562 58.100 0.029 0.000 1.208 185 Y CB 1.188 39.576 38.460 -0.120 0.000 1.132 185 Y HN -0.209 nan 8.280 nan 0.000 0.469 186 K N 3.432 123.978 120.400 0.243 0.000 2.276 186 K HA 0.511 4.831 4.320 -0.001 0.000 0.285 186 K C -0.879 175.813 176.600 0.154 0.000 1.062 186 K CA -0.421 55.970 56.287 0.173 0.000 0.918 186 K CB 0.741 33.332 32.500 0.152 0.000 1.055 186 K HN 0.528 nan 8.250 nan 0.000 0.477 187 V N 4.305 124.252 119.914 0.054 0.000 2.637 187 V HA 0.027 4.147 4.120 -0.001 0.000 0.296 187 V C 0.149 176.158 176.094 -0.141 0.000 1.046 187 V CA 0.007 62.227 62.300 -0.133 0.000 1.066 187 V CB 1.063 32.604 31.823 -0.471 0.000 0.968 187 V HN 0.776 nan 8.190 nan 0.000 0.483 188 E N 4.268 124.391 120.200 -0.128 0.000 2.073 188 E HA 0.330 4.679 4.350 -0.001 0.000 0.269 188 E C -0.861 175.683 176.600 -0.094 0.000 0.917 188 E CA -0.335 56.039 56.400 -0.044 0.000 0.757 188 E CB 1.087 30.783 29.700 -0.007 0.000 1.111 188 E HN 0.447 nan 8.360 nan 0.000 0.410 189 F N 1.384 121.376 119.950 0.070 0.000 2.456 189 F HA 0.185 4.711 4.527 -0.001 0.000 0.358 189 F C 1.288 177.020 175.800 -0.113 0.000 1.095 189 F CA -0.082 57.922 58.000 0.006 0.000 1.216 189 F CB 1.039 40.080 39.000 0.067 0.000 1.125 189 F HN 0.513 nan 8.300 nan 0.000 0.549 190 A N 2.924 125.770 122.820 0.042 0.000 2.109 190 A HA 0.107 4.426 4.320 -0.001 0.000 0.220 190 A C 0.381 177.815 177.584 -0.251 0.000 1.613 190 A CA 0.505 52.493 52.037 -0.082 0.000 0.620 190 A CB -0.355 18.607 19.000 -0.064 0.000 1.212 190 A HN 0.657 nan 8.150 nan 0.000 0.508 191 D N -2.266 118.001 120.400 -0.221 0.000 2.272 191 D HA 0.228 4.867 4.640 -0.001 0.000 0.247 191 D C 0.339 176.523 176.300 -0.193 0.000 0.990 191 D CA -0.730 53.028 54.000 -0.404 0.000 0.931 191 D CB 0.596 41.254 40.800 -0.237 0.000 1.195 191 D HN 0.537 nan 8.370 nan 0.000 0.477 192 W N 0.333 121.627 121.300 -0.009 0.000 2.358 192 W HA -0.103 4.556 4.660 -0.002 0.000 0.303 192 W C 2.048 178.599 176.519 0.054 0.000 1.208 192 W CA 0.326 57.659 57.345 -0.020 0.000 1.274 192 W CB -0.178 29.192 29.460 -0.148 0.000 1.138 192 W HN 0.386 nan 8.180 nan 0.000 0.515 193 E N 0.587 120.902 120.200 0.192 0.000 2.051 193 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 193 E C 2.315 178.949 176.600 0.058 0.000 0.991 193 E CA 2.214 58.668 56.400 0.090 0.000 0.799 193 E CB -0.877 28.849 29.700 0.043 0.000 0.748 193 E HN 0.206 nan 8.360 nan 0.000 0.449 194 S N -0.396 115.338 115.700 0.058 0.000 2.428 194 S HA -0.020 4.449 4.470 -0.001 0.000 0.230 194 S C 2.235 176.868 174.600 0.055 0.000 1.014 194 S CA 0.835 59.054 58.200 0.032 0.000 0.957 194 S CB -0.639 62.566 63.200 0.008 0.000 0.784 194 S HN 0.292 nan 8.310 nan 0.000 0.499 195 G N 2.050 110.953 108.800 0.171 0.000 2.450 195 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.220 195 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.220 195 G C 1.470 176.445 174.900 0.124 0.000 1.130 195 G CA 1.173 46.386 45.100 0.189 0.000 0.760 195 G HN 0.404 nan 8.290 nan 0.000 0.557 196 M N 0.874 120.528 119.600 0.089 0.000 2.159 196 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 196 M C 2.137 178.370 176.300 -0.112 0.000 1.063 196 M CA 0.945 56.160 55.300 -0.141 0.000 1.110 196 M CB -1.497 30.809 32.600 -0.490 0.000 1.374 196 M HN 0.368 nan 8.290 nan 0.000 0.411 197 N N -0.567 118.101 118.700 -0.053 0.000 2.142 197 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 197 N C 1.523 177.030 175.510 -0.005 0.000 1.023 197 N CA 1.684 54.730 53.050 -0.007 0.000 0.852 197 N CB -0.196 38.289 38.487 -0.004 0.000 0.998 197 N HN 0.324 nan 8.380 nan 0.000 0.424 198 T N 1.336 115.875 114.554 -0.026 0.000 2.788 198 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 198 T C 1.942 176.604 174.700 -0.063 0.000 1.044 198 T CA 0.776 62.843 62.100 -0.054 0.000 1.139 198 T CB -0.203 68.613 68.868 -0.086 0.000 0.867 198 T HN 0.189 nan 8.240 nan 0.000 0.454 199 I N 1.202 121.760 120.570 -0.020 0.000 2.226 199 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 199 I C 2.279 178.406 176.117 0.017 0.000 1.100 199 I CA 1.213 62.524 61.300 0.018 0.000 1.374 199 I CB -0.306 37.778 38.000 0.139 0.000 1.057 199 I HN 0.135 nan 8.210 nan 0.000 0.413 200 D N 0.759 121.208 120.400 0.081 0.000 2.117 200 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 200 D C 2.321 178.611 176.300 -0.016 0.000 0.987 200 D CA 1.252 55.295 54.000 0.072 0.000 0.829 200 D CB -0.327 40.562 40.800 0.148 0.000 0.961 200 D HN 0.282 nan 8.370 nan 0.000 0.460 201 L N 0.165 121.367 121.223 -0.036 0.000 2.131 201 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 201 L C 2.488 179.270 176.870 -0.148 0.000 1.092 201 L CA 0.537 55.330 54.840 -0.078 0.000 0.759 201 L CB -0.233 41.782 42.059 -0.073 0.000 0.903 201 L HN 0.034 nan 8.230 nan 0.000 0.435 202 L N -0.724 120.388 121.223 -0.185 0.000 2.072 202 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 202 L C 2.886 179.656 176.870 -0.165 0.000 1.079 202 L CA 1.002 55.679 54.840 -0.272 0.000 0.752 202 L CB -0.666 41.228 42.059 -0.275 0.000 0.906 202 L HN 0.219 nan 8.230 nan 0.000 0.436 203 A N 0.023 122.767 122.820 -0.126 0.000 1.892 203 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 203 A C 1.940 179.467 177.584 -0.095 0.000 1.188 203 A CA 2.194 54.157 52.037 -0.122 0.000 0.631 203 A CB -0.601 18.299 19.000 -0.167 0.000 0.822 203 A HN 0.369 nan 8.150 nan 0.000 0.447 204 D N -0.691 119.657 120.400 -0.086 0.000 2.144 204 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 204 D C 1.891 178.149 176.300 -0.070 0.000 0.984 204 D CA 1.461 55.421 54.000 -0.066 0.000 0.834 204 D CB -0.240 40.527 40.800 -0.055 0.000 0.955 204 D HN 0.596 nan 8.370 nan 0.000 0.465 205 K N 0.728 121.064 120.400 -0.108 0.000 2.057 205 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 205 K C 1.956 178.525 176.600 -0.052 0.000 1.049 205 K CA 0.741 56.955 56.287 -0.120 0.000 0.931 205 K CB 0.104 32.447 32.500 -0.262 0.000 0.714 205 K HN -0.059 nan 8.250 nan 0.000 0.440 206 V N 1.198 121.097 119.914 -0.024 0.000 2.453 206 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 206 V C 2.336 178.430 176.094 0.001 0.000 1.048 206 V CA 1.536 63.855 62.300 0.032 0.000 1.049 206 V CB -0.457 31.384 31.823 0.030 0.000 0.672 206 V HN 0.324 nan 8.190 nan 0.000 0.457 207 R N -0.135 120.351 120.500 -0.022 0.000 2.081 207 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 207 R C 2.293 178.586 176.300 -0.011 0.000 1.131 207 R CA 1.284 57.373 56.100 -0.019 0.000 0.960 207 R CB -0.266 30.017 30.300 -0.029 0.000 0.856 207 R HN 0.470 nan 8.270 nan 0.000 0.436 208 E N 0.612 120.803 120.200 -0.015 0.000 2.268 208 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 208 E C 1.617 178.218 176.600 0.001 0.000 0.995 208 E CA 1.055 57.450 56.400 -0.010 0.000 0.836 208 E CB 0.107 29.797 29.700 -0.017 0.000 0.763 208 E HN 0.485 nan 8.360 nan 0.000 0.491 209 E N 0.595 120.800 120.200 0.009 0.000 2.042 209 E HA -0.074 4.275 4.350 -0.001 0.000 0.189 209 E C 1.997 178.606 176.600 0.016 0.000 0.974 209 E CA 0.310 56.723 56.400 0.022 0.000 0.806 209 E CB -0.045 29.684 29.700 0.048 0.000 0.769 209 E HN 0.217 nan 8.360 nan 0.000 0.451 210 Q N 0.750 120.556 119.800 0.011 0.000 2.443 210 Q HA -0.116 4.223 4.340 -0.001 0.000 0.213 210 Q C 0.939 176.942 176.000 0.006 0.000 0.982 210 Q CA 0.727 56.534 55.803 0.007 0.000 0.894 210 Q CB -0.039 28.701 28.738 0.004 0.000 0.947 210 Q HN -0.037 nan 8.270 nan 0.000 0.480 211 K N 0.635 121.037 120.400 0.004 0.000 2.765 211 K HA 0.363 4.682 4.320 -0.001 0.000 0.246 211 K C -1.112 175.491 176.600 0.005 0.000 1.254 211 K CA -0.307 55.982 56.287 0.003 0.000 1.219 211 K CB 0.130 32.630 32.500 0.001 0.000 1.747 211 K HN 0.055 nan 8.250 nan 0.000 0.372 212 A N 0.000 122.824 122.820 0.007 0.000 2.254 212 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 212 A CA 0.000 52.042 52.037 0.008 0.000 0.836 212 A CB 0.000 19.006 19.000 0.011 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486