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_B 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 0.000 176.303 176.300 0.005 0.000 2.045 -4 D CA 0.000 54.002 54.000 0.003 0.000 0.868 -4 D CB 0.000 40.806 40.800 0.009 0.000 0.688 -3 D N 2.496 122.896 120.400 -0.001 0.000 2.472 -3 D HA 0.150 4.785 4.640 -0.007 0.000 0.237 -3 D C -0.226 176.073 176.300 -0.001 0.000 1.141 -3 D CA 0.591 54.590 54.000 -0.001 0.000 0.875 -3 D CB 0.471 41.269 40.800 -0.004 0.000 1.192 -3 D HN 0.037 nan 8.370 nan 0.000 0.450 -2 D N 1.949 122.352 120.400 0.004 0.000 2.313 -2 D HA 0.284 4.920 4.640 -0.007 0.000 0.247 -2 D C 0.538 176.837 176.300 -0.001 0.000 1.094 -2 D CA 0.045 54.050 54.000 0.009 0.000 0.925 -2 D CB 0.933 41.740 40.800 0.013 0.000 1.188 -2 D HN 0.125 nan 8.370 nan 0.000 0.430 25 G N 0.127 108.921 108.800 -0.010 0.000 2.159 25 G HA2 -0.114 3.842 3.960 -0.007 0.000 0.256 25 G HA3 -0.114 3.842 3.960 -0.007 0.000 0.256 25 G C 0.194 175.090 174.900 -0.006 0.000 0.977 25 G CA 0.520 45.611 45.100 -0.015 0.000 0.652 25 G HN 1.583 nan 8.290 nan 0.000 0.531 26 L N 0.969 122.204 121.223 0.019 0.000 2.669 26 L HA 0.455 4.791 4.340 -0.007 0.000 0.273 26 L C -0.376 176.607 176.870 0.188 0.000 1.441 26 L CA -0.308 54.565 54.840 0.054 0.000 0.745 26 L CB 1.235 43.260 42.059 -0.056 0.000 1.044 26 L HN -0.006 nan 8.230 nan 0.000 0.523 27 V N 0.473 120.490 119.914 0.171 0.000 2.384 27 V HA 0.228 4.344 4.120 -0.007 0.000 0.287 27 V C 0.335 176.337 176.094 -0.154 0.000 1.020 27 V CA -0.719 61.614 62.300 0.056 0.000 0.850 27 V CB 2.055 33.874 31.823 -0.007 0.000 0.987 27 V HN 0.414 nan 8.190 nan 0.000 0.436 28 E N 3.503 123.490 120.200 -0.355 0.000 2.417 28 E HA 0.337 4.683 4.350 -0.007 0.000 0.261 28 E C 1.251 177.627 176.600 -0.373 0.000 1.000 28 E CA 1.102 57.059 56.400 -0.738 0.000 0.919 28 E CB 0.320 29.718 29.700 -0.503 0.000 0.955 28 E HN 1.041 nan 8.360 nan 0.000 0.455 29 G N 3.453 112.039 108.800 -0.357 0.000 2.213 29 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.236 29 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.236 29 G C 0.868 175.694 174.900 -0.124 0.000 0.991 29 G CA 0.572 45.565 45.100 -0.179 0.000 0.629 29 G HN 0.583 nan 8.290 nan 0.000 0.517 30 Q N -0.196 119.524 119.800 -0.132 0.000 2.644 30 Q HA 0.312 4.648 4.340 -0.007 0.000 0.220 30 Q C 2.086 178.057 176.000 -0.049 0.000 0.866 30 Q CA 1.278 57.038 55.803 -0.072 0.000 0.915 30 Q CB -0.119 28.586 28.738 -0.056 0.000 1.191 30 Q HN 0.359 nan 8.270 nan 0.000 0.641 31 N N -0.843 117.842 118.700 -0.024 0.000 2.388 31 N HA 0.115 4.851 4.740 -0.007 0.000 0.176 31 N C -0.488 175.080 175.510 0.097 0.000 1.062 31 N CA 0.440 53.504 53.050 0.022 0.000 0.895 31 N CB 1.119 39.642 38.487 0.059 0.000 1.018 31 N HN 0.307 nan 8.380 nan 0.000 0.456 32 Y N -1.987 118.273 120.300 -0.067 0.000 2.656 32 Y HA 0.570 5.100 4.550 -0.033 0.000 0.334 32 Y C -1.290 174.617 175.900 0.012 0.000 1.179 32 Y CA -0.994 57.084 58.100 -0.037 0.000 1.050 32 Y CB 0.939 39.366 38.460 -0.055 0.000 1.308 32 Y HN -0.356 nan 8.280 nan 0.000 0.456 33 T N 1.870 116.452 114.554 0.046 0.000 2.906 33 T HA 0.574 4.920 4.350 -0.007 0.000 0.295 33 T C -1.426 173.393 174.700 0.199 0.000 1.061 33 T CA -0.720 61.365 62.100 -0.024 0.000 1.000 33 T CB 1.910 70.791 68.868 0.021 0.000 1.103 33 T HN 0.608 nan 8.240 nan 0.000 0.486 34 V N 3.684 123.684 119.914 0.143 0.000 2.383 34 V HA 0.337 4.453 4.120 -0.007 0.000 0.275 34 V C -0.189 175.960 176.094 0.091 0.000 1.036 34 V CA -0.818 61.608 62.300 0.210 0.000 0.889 34 V CB 0.896 32.847 31.823 0.212 0.000 0.985 34 V HN 0.637 nan 8.190 nan 0.000 0.459 35 L N 4.195 125.447 121.223 0.048 0.000 2.455 35 L HA 0.239 4.574 4.340 -0.007 0.000 0.272 35 L C 1.566 178.450 176.870 0.024 0.000 1.174 35 L CA 0.968 55.825 54.840 0.029 0.000 0.869 35 L CB 0.670 42.729 42.059 0.000 0.000 1.130 35 L HN 0.779 nan 8.230 nan 0.000 0.474 36 A N 3.202 126.047 122.820 0.041 0.000 1.933 36 A HA -0.105 4.210 4.320 -0.007 0.000 0.218 36 A C 0.716 178.330 177.584 0.050 0.000 1.175 36 A CA 1.341 53.402 52.037 0.041 0.000 0.628 36 A CB -0.369 18.656 19.000 0.042 0.000 0.814 36 A HN 0.732 nan 8.150 nan 0.000 0.444 37 N N -0.204 118.544 118.700 0.079 0.000 2.531 37 N HA 0.454 5.190 4.740 -0.007 0.000 0.268 37 N C -3.166 172.408 175.510 0.106 0.000 1.023 37 N CA -1.450 51.673 53.050 0.121 0.000 0.896 37 N CB 1.420 40.022 38.487 0.192 0.000 1.233 37 N HN 0.012 nan 8.380 nan 0.000 0.512 38 P HA 0.156 nan 4.420 nan 0.000 0.269 38 P C -0.315 176.871 177.300 -0.190 0.000 1.209 38 P CA 0.057 63.103 63.100 -0.091 0.000 0.776 38 P CB 0.815 32.462 31.700 -0.089 0.000 0.876 39 I N 4.367 124.699 120.570 -0.397 0.000 2.315 39 I HA 0.256 4.422 4.170 -0.007 0.000 0.291 39 I C -1.996 173.940 176.117 -0.301 0.000 1.006 39 I CA -2.493 58.368 61.300 -0.731 0.000 1.265 39 I CB 1.017 38.536 38.000 -0.802 0.000 1.387 39 I HN 0.164 nan 8.210 nan 0.000 0.475 40 P HA 0.042 nan 4.420 nan 0.000 0.265 40 P C -0.836 176.450 177.300 -0.024 0.000 1.193 40 P CA -0.071 63.011 63.100 -0.029 0.000 0.765 40 P CB 0.386 32.121 31.700 0.058 0.000 0.823 41 Q N 1.681 121.481 119.800 0.001 0.000 2.312 41 Q HA 0.100 4.436 4.340 -0.007 0.000 0.236 41 Q C 1.252 177.304 176.000 0.087 0.000 0.965 41 Q CA -0.268 55.563 55.803 0.046 0.000 0.894 41 Q CB 0.641 29.421 28.738 0.070 0.000 1.225 41 Q HN 0.449 nan 8.270 nan 0.000 0.478 42 Q N 0.198 120.084 119.800 0.143 0.000 2.224 42 Q HA -0.136 4.200 4.340 -0.007 0.000 0.203 42 Q C -0.160 175.875 176.000 0.058 0.000 0.970 42 Q CA 1.065 56.927 55.803 0.099 0.000 0.865 42 Q CB 0.319 29.119 28.738 0.103 0.000 0.922 42 Q HN 0.466 nan 8.270 nan 0.000 0.445 43 Q N -1.590 118.276 119.800 0.110 0.000 2.304 43 Q HA 0.477 4.813 4.340 -0.007 0.000 0.270 43 Q C -0.182 175.867 176.000 0.081 0.000 1.035 43 Q CA -0.251 55.575 55.803 0.039 0.000 0.781 43 Q CB 1.849 30.533 28.738 -0.090 0.000 1.261 43 Q HN 0.051 nan 8.270 nan 0.000 0.444 44 A N 2.356 125.200 122.820 0.041 0.000 1.851 44 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 44 A C 1.529 179.139 177.584 0.043 0.000 1.195 44 A CA 1.912 53.972 52.037 0.038 0.000 0.622 44 A CB -0.735 18.278 19.000 0.022 0.000 0.831 44 A HN 0.847 nan 8.150 nan 0.000 0.444 45 G N -0.695 108.128 108.800 0.039 0.000 3.383 45 G HA2 0.386 4.342 3.960 -0.007 0.000 0.251 45 G HA3 0.386 4.342 3.960 -0.007 0.000 0.251 45 G C 0.393 175.321 174.900 0.047 0.000 1.203 45 G CA -0.167 44.953 45.100 0.034 0.000 0.852 45 G HN 0.515 nan 8.290 nan 0.000 0.531 46 K N -1.146 119.303 120.400 0.082 0.000 2.261 46 K HA 0.604 4.920 4.320 -0.007 0.000 0.242 46 K C -1.173 175.461 176.600 0.056 0.000 1.083 46 K CA -0.955 55.397 56.287 0.108 0.000 0.880 46 K CB 2.283 34.926 32.500 0.239 0.000 1.353 46 K HN -0.181 nan 8.250 nan 0.000 0.486 47 V N 1.975 121.890 119.914 0.001 0.000 2.277 47 V HA 0.119 4.234 4.120 -0.007 0.000 0.269 47 V C -0.320 175.577 176.094 -0.328 0.000 1.036 47 V CA -0.469 61.754 62.300 -0.128 0.000 0.821 47 V CB 0.543 32.277 31.823 -0.149 0.000 1.052 47 V HN 0.648 nan 8.190 nan 0.000 0.462 48 E N 4.269 124.218 120.200 -0.418 0.000 2.290 48 E HA 0.319 4.665 4.350 -0.007 0.000 0.277 48 E C -0.908 175.401 176.600 -0.484 0.000 1.035 48 E CA -0.430 55.483 56.400 -0.811 0.000 0.873 48 E CB 1.346 30.708 29.700 -0.563 0.000 1.029 48 E HN 0.449 nan 8.360 nan 0.000 0.419 49 V N 6.768 126.396 119.914 -0.477 0.000 2.334 49 V HA 0.172 4.288 4.120 -0.007 0.000 0.267 49 V C -0.315 175.694 176.094 -0.140 0.000 1.040 49 V CA -0.652 61.518 62.300 -0.216 0.000 0.866 49 V CB 0.637 32.395 31.823 -0.109 0.000 1.019 49 V HN 0.568 nan 8.190 nan 0.000 0.468 50 L N 5.130 126.288 121.223 -0.109 0.000 2.287 50 L HA 0.587 4.922 4.340 -0.007 0.000 0.287 50 L C -0.191 176.635 176.870 -0.073 0.000 1.022 50 L CA 0.116 54.879 54.840 -0.129 0.000 0.814 50 L CB 1.355 43.313 42.059 -0.167 0.000 1.217 50 L HN 0.740 nan 8.230 nan 0.000 0.420 51 E N 4.926 125.065 120.200 -0.102 0.000 2.129 51 E HA 0.292 4.638 4.350 -0.007 0.000 0.268 51 E C -1.511 175.058 176.600 -0.052 0.000 0.900 51 E CA -0.640 55.758 56.400 -0.003 0.000 0.755 51 E CB 0.684 30.395 29.700 0.018 0.000 1.117 51 E HN 0.560 nan 8.360 nan 0.000 0.410 52 F N 5.373 125.395 119.950 0.120 0.000 2.410 52 F HA 0.343 4.864 4.527 -0.009 0.000 0.348 52 F C 0.185 176.021 175.800 0.060 0.000 1.106 52 F CA -0.360 57.676 58.000 0.061 0.000 1.163 52 F CB 0.473 39.487 39.000 0.023 0.000 1.129 52 F HN 0.371 nan 8.300 nan 0.000 0.516 53 F N 0.158 120.014 119.950 -0.155 0.000 2.726 53 F HA 0.978 5.500 4.527 -0.008 0.000 0.324 53 F C -0.668 174.630 175.800 -0.836 0.000 1.140 53 F CA -1.859 55.940 58.000 -0.335 0.000 0.964 53 F CB 1.385 40.233 39.000 -0.254 0.000 1.399 53 F HN 0.546 nan 8.300 nan 0.000 0.491 54 G N -0.325 107.882 108.800 -0.987 0.000 2.701 54 G HA2 0.427 4.383 3.960 -0.007 0.000 0.300 54 G HA3 0.427 4.383 3.960 -0.007 0.000 0.300 54 G C -1.342 173.003 174.900 -0.925 0.000 1.410 54 G CA -0.631 43.317 45.100 -1.920 0.000 1.014 54 G HN 0.692 nan 8.290 nan 0.000 0.509 55 Y N 1.283 121.313 120.300 -0.450 0.000 2.465 55 Y HA -0.074 4.472 4.550 -0.006 0.000 0.289 55 Y C 2.217 178.091 175.900 -0.042 0.000 1.150 55 Y CA 1.195 59.138 58.100 -0.262 0.000 1.293 55 Y CB -0.417 37.915 38.460 -0.214 0.000 0.977 55 Y HN 0.703 nan 8.280 nan 0.000 0.556 56 F N -3.791 116.323 119.950 0.272 0.000 2.765 56 F HA 0.267 4.789 4.527 -0.007 0.000 0.302 56 F C 0.670 176.580 175.800 0.183 0.000 1.111 56 F CA -1.194 56.922 58.000 0.192 0.000 1.359 56 F CB -0.734 38.349 39.000 0.139 0.000 1.097 56 F HN -0.113 nan 8.300 nan 0.000 0.577 57 C N 4.083 123.503 119.300 0.201 0.000 2.246 57 C HA 0.396 4.851 4.460 -0.007 0.000 0.329 57 C C -0.794 174.257 174.990 0.103 0.000 1.221 57 C CA -2.090 57.069 59.018 0.233 0.000 1.697 57 C CB 0.259 28.077 27.740 0.129 0.000 2.312 57 C HN 0.176 nan 8.230 nan 0.000 0.509 58 P HA -0.137 nan 4.420 nan 0.000 0.215 58 P C 1.067 178.400 177.300 0.056 0.000 1.157 58 P CA 1.766 64.863 63.100 -0.004 0.000 0.868 58 P CB -0.068 31.662 31.700 0.050 0.000 0.788 59 H N -1.720 117.442 119.070 0.153 0.000 2.352 59 H HA -0.127 4.425 4.556 -0.006 0.000 0.299 59 H C 1.959 177.110 175.328 -0.295 0.000 1.097 59 H CA 0.968 57.126 56.048 0.184 0.000 1.311 59 H CB -0.565 29.401 29.762 0.340 0.000 1.377 59 H HN 0.154 nan 8.280 nan 0.000 0.504 60 C N 0.583 119.780 119.300 -0.171 0.000 2.413 60 C HA -0.147 4.308 4.460 -0.007 0.000 0.276 60 C C 3.119 177.577 174.990 -0.887 0.000 1.248 60 C CA 0.873 59.644 59.018 -0.413 0.000 1.742 60 C CB -1.035 26.651 27.740 -0.091 0.000 2.017 60 C HN 0.664 nan 8.230 nan 0.000 0.481 61 A N -0.157 122.051 122.820 -1.019 0.000 1.972 61 A HA -0.204 4.112 4.320 -0.007 0.000 0.219 61 A C 1.689 178.776 177.584 -0.828 0.000 1.169 61 A CA 1.835 53.080 52.037 -1.321 0.000 0.635 61 A CB -0.841 17.657 19.000 -0.837 0.000 0.810 61 A HN 0.802 nan 8.150 nan 0.000 0.446 62 H N -1.688 117.101 119.070 -0.468 0.000 2.415 62 H HA 0.058 4.610 4.556 -0.007 0.000 0.297 62 H C 1.901 176.843 175.328 -0.643 0.000 1.048 62 H CA 1.142 56.980 56.048 -0.350 0.000 1.365 62 H CB 0.019 29.766 29.762 -0.024 0.000 1.421 62 H HN 0.422 nan 8.280 nan 0.000 0.533 63 L N 1.147 121.777 121.223 -0.989 0.000 2.156 63 L HA -0.100 4.236 4.340 -0.007 0.000 0.208 63 L C 2.260 178.780 176.870 -0.583 0.000 1.095 63 L CA 1.514 55.663 54.840 -1.152 0.000 0.770 63 L CB -0.442 40.708 42.059 -1.515 0.000 0.914 63 L HN 0.242 nan 8.230 nan 0.000 0.439 64 E N 0.495 120.370 120.200 -0.541 0.000 2.065 64 E HA -0.236 4.110 4.350 -0.007 0.000 0.201 64 E C -0.440 176.029 176.600 -0.219 0.000 1.016 64 E CA 2.363 58.547 56.400 -0.359 0.000 0.818 64 E CB -1.340 28.133 29.700 -0.379 0.000 0.749 64 E HN 0.392 nan 8.360 nan 0.000 0.453 65 P HA -0.055 nan 4.420 nan 0.000 0.221 65 P C 1.742 179.000 177.300 -0.070 0.000 1.150 65 P CA 0.807 63.846 63.100 -0.101 0.000 0.800 65 P CB 0.049 31.704 31.700 -0.075 0.000 0.787 66 V N -0.356 119.507 119.914 -0.085 0.000 2.346 66 V HA -0.155 3.960 4.120 -0.007 0.000 0.244 66 V C 2.320 178.414 176.094 0.000 0.000 1.037 66 V CA 1.298 63.588 62.300 -0.017 0.000 1.029 66 V CB -1.215 30.620 31.823 0.020 0.000 0.663 66 V HN 0.037 nan 8.190 nan 0.000 0.454 67 L N 0.183 121.377 121.223 -0.049 0.000 2.093 67 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 67 L C 2.573 179.420 176.870 -0.037 0.000 1.085 67 L CA 2.306 57.147 54.840 0.001 0.000 0.755 67 L CB -0.754 41.281 42.059 -0.039 0.000 0.904 67 L HN 0.338 nan 8.230 nan 0.000 0.435 68 S N -0.775 114.876 115.700 -0.080 0.000 2.368 68 S HA -0.219 4.247 4.470 -0.007 0.000 0.224 68 S C 2.124 176.657 174.600 -0.112 0.000 1.029 68 S CA 1.442 59.581 58.200 -0.103 0.000 0.988 68 S CB -0.259 62.888 63.200 -0.088 0.000 0.838 68 S HN 0.543 nan 8.310 nan 0.000 0.462 69 K N 0.723 121.083 120.400 -0.066 0.000 2.026 69 K HA -0.169 4.147 4.320 -0.007 0.000 0.208 69 K C 2.052 178.603 176.600 -0.082 0.000 1.048 69 K CA 2.350 58.604 56.287 -0.054 0.000 0.929 69 K CB -1.024 31.472 32.500 -0.007 0.000 0.713 69 K HN 0.578 nan 8.250 nan 0.000 0.439 70 H N -0.455 118.528 119.070 -0.145 0.000 2.387 70 H HA 0.085 4.636 4.556 -0.008 0.000 0.299 70 H C 1.588 176.632 175.328 -0.472 0.000 1.090 70 H CA 1.917 57.868 56.048 -0.162 0.000 1.332 70 H CB -0.305 29.439 29.762 -0.031 0.000 1.386 70 H HN 0.353 nan 8.280 nan 0.000 0.516 71 A N 0.698 123.081 122.820 -0.728 0.000 2.019 71 A HA -0.138 4.178 4.320 -0.007 0.000 0.219 71 A C 2.080 179.097 177.584 -0.944 0.000 1.164 71 A CA 1.443 52.520 52.037 -1.600 0.000 0.644 71 A CB -0.323 18.162 19.000 -0.858 0.000 0.805 71 A HN 0.472 nan 8.150 nan 0.000 0.449 72 K N 0.388 120.503 120.400 -0.476 0.000 2.574 72 K HA -0.041 4.275 4.320 -0.007 0.000 0.193 72 K C 1.041 177.512 176.600 -0.215 0.000 1.035 72 K CA 1.021 57.152 56.287 -0.260 0.000 0.982 72 K CB -0.077 32.328 32.500 -0.158 0.000 0.795 72 K HN 0.627 nan 8.250 nan 0.000 0.491 73 S N -0.566 114.951 115.700 -0.306 0.000 2.846 73 S HA 0.218 4.684 4.470 -0.007 0.000 0.249 73 S C 0.078 174.648 174.600 -0.050 0.000 1.028 73 S CA -0.807 57.294 58.200 -0.165 0.000 1.043 73 S CB -0.009 63.095 63.200 -0.161 0.000 0.990 73 S HN -0.103 nan 8.310 nan 0.000 0.564 74 F N 3.817 123.678 119.950 -0.148 0.000 2.545 74 F HA 0.361 4.886 4.527 -0.005 0.000 0.348 74 F C 1.363 177.133 175.800 -0.050 0.000 1.163 74 F CA -1.144 56.797 58.000 -0.099 0.000 1.331 74 F CB 0.390 39.360 39.000 -0.049 0.000 1.138 74 F HN 0.110 nan 8.300 nan 0.000 0.602 75 K N 0.889 121.382 120.400 0.154 0.000 2.140 75 K HA 0.060 4.376 4.320 -0.007 0.000 0.237 75 K C 0.657 177.309 176.600 0.087 0.000 1.045 75 K CA -0.111 56.224 56.287 0.080 0.000 0.896 75 K CB 0.282 32.803 32.500 0.035 0.000 1.122 75 K HN 0.503 nan 8.250 nan 0.000 0.503 76 D N -0.148 120.287 120.400 0.058 0.000 2.378 76 D HA -0.139 4.497 4.640 -0.007 0.000 0.227 76 D C 0.550 176.886 176.300 0.060 0.000 1.012 76 D CA 0.680 54.714 54.000 0.057 0.000 0.905 76 D CB -0.077 40.744 40.800 0.035 0.000 0.895 76 D HN 0.532 nan 8.370 nan 0.000 0.532 77 D N -0.741 119.691 120.400 0.055 0.000 2.440 77 D HA 0.115 4.751 4.640 -0.007 0.000 0.216 77 D C 0.108 176.454 176.300 0.076 0.000 1.150 77 D CA -0.463 53.572 54.000 0.058 0.000 0.832 77 D CB -0.194 40.622 40.800 0.027 0.000 0.992 77 D HN 0.258 nan 8.370 nan 0.000 0.502 78 M N 1.156 120.808 119.600 0.087 0.000 2.393 78 M HA 0.480 4.955 4.480 -0.007 0.000 0.299 78 M C -2.125 174.284 176.300 0.182 0.000 1.103 78 M CA -0.842 54.448 55.300 -0.017 0.000 0.910 78 M CB 2.214 34.662 32.600 -0.254 0.000 1.659 78 M HN 0.034 nan 8.290 nan 0.000 0.445 79 Y N 2.839 123.142 120.300 0.005 0.000 2.571 79 Y HA 0.742 5.289 4.550 -0.005 0.000 0.341 79 Y C -2.180 173.836 175.900 0.194 0.000 1.076 79 Y CA -1.554 56.652 58.100 0.177 0.000 1.029 79 Y CB 1.026 39.539 38.460 0.089 0.000 1.308 79 Y HN 0.610 nan 8.280 nan 0.000 0.461 80 L N 4.011 125.454 121.223 0.367 0.000 2.312 80 L HA 0.625 4.960 4.340 -0.007 0.000 0.281 80 L C -0.437 176.539 176.870 0.176 0.000 1.070 80 L CA -0.586 54.387 54.840 0.222 0.000 0.805 80 L CB 1.131 43.322 42.059 0.221 0.000 1.174 80 L HN 0.906 nan 8.230 nan 0.000 0.434 81 R N 2.797 123.329 120.500 0.054 0.000 2.621 81 R HA 0.739 5.075 4.340 -0.007 0.000 0.292 81 R C -1.414 174.865 176.300 -0.035 0.000 0.969 81 R CA -0.210 55.922 56.100 0.053 0.000 0.887 81 R CB 1.599 31.931 30.300 0.054 0.000 1.180 81 R HN 0.841 nan 8.270 nan 0.000 0.450 82 T N 0.365 114.906 114.554 -0.022 0.000 2.876 82 T HA 0.545 4.891 4.350 -0.007 0.000 0.289 82 T C -0.896 173.830 174.700 0.042 0.000 1.014 82 T CA -0.903 61.193 62.100 -0.007 0.000 0.986 82 T CB 2.067 70.912 68.868 -0.038 0.000 1.021 82 T HN 0.499 nan 8.240 nan 0.000 0.458 83 E N 1.435 121.637 120.200 0.003 0.000 2.308 83 E HA 0.239 4.585 4.350 -0.007 0.000 0.275 83 E C -1.156 175.308 176.600 -0.228 0.000 0.890 83 E CA -0.735 55.609 56.400 -0.093 0.000 0.754 83 E CB 1.865 31.381 29.700 -0.306 0.000 1.207 83 E HN 0.762 nan 8.360 nan 0.000 0.426 84 H N 2.006 120.771 119.070 -0.508 0.000 2.548 84 H HA 0.237 4.789 4.556 -0.006 0.000 0.331 84 H C 0.042 175.097 175.328 -0.456 0.000 1.093 84 H CA -0.316 55.168 56.048 -0.941 0.000 1.367 84 H CB 1.116 30.333 29.762 -0.908 0.000 1.455 84 H HN 0.343 nan 8.280 nan 0.000 0.519 85 V N 3.115 122.702 119.914 -0.545 0.000 2.924 85 V HA 0.298 4.413 4.120 -0.007 0.000 0.305 85 V C 0.042 175.963 176.094 -0.287 0.000 1.073 85 V CA -0.642 61.402 62.300 -0.427 0.000 1.098 85 V CB 1.120 32.388 31.823 -0.926 0.000 1.000 85 V HN 0.422 nan 8.190 nan 0.000 0.484 86 V N 4.516 124.278 119.914 -0.254 0.000 2.357 86 V HA 0.283 4.398 4.120 -0.007 0.000 0.281 86 V C -0.156 175.929 176.094 -0.015 0.000 1.015 86 V CA -0.245 61.993 62.300 -0.104 0.000 0.827 86 V CB 1.163 32.981 31.823 -0.009 0.000 1.018 86 V HN 1.062 nan 8.190 nan 0.000 0.432 87 W N 3.123 124.473 121.300 0.084 0.000 3.114 87 W HA 0.270 4.925 4.660 -0.009 0.000 0.279 87 W C 0.858 177.386 176.519 0.015 0.000 1.277 87 W CA -0.009 57.358 57.345 0.036 0.000 1.630 87 W CB 0.334 29.807 29.460 0.022 0.000 1.087 87 W HN 0.667 nan 8.180 nan 0.000 0.637 88 Q N -1.904 118.017 119.800 0.202 0.000 2.687 88 Q HA 0.250 4.586 4.340 -0.007 0.000 0.295 88 Q C 0.687 176.732 176.000 0.076 0.000 0.920 88 Q CA -0.801 55.072 55.803 0.117 0.000 0.766 88 Q CB 1.749 30.546 28.738 0.099 0.000 1.467 88 Q HN -0.246 nan 8.270 nan 0.000 0.415 89 K N 0.345 120.776 120.400 0.052 0.000 2.113 89 K HA -0.239 4.077 4.320 -0.007 0.000 0.208 89 K C 0.934 177.555 176.600 0.035 0.000 1.047 89 K CA 2.417 58.726 56.287 0.036 0.000 0.928 89 K CB 0.152 32.668 32.500 0.027 0.000 0.716 89 K HN 0.601 nan 8.250 nan 0.000 0.446 90 E N 0.203 120.427 120.200 0.039 0.000 2.204 90 E HA -0.125 4.221 4.350 -0.007 0.000 0.194 90 E C 1.642 178.268 176.600 0.043 0.000 0.989 90 E CA 0.935 57.357 56.400 0.037 0.000 0.824 90 E CB -0.068 29.652 29.700 0.033 0.000 0.756 90 E HN 0.319 nan 8.360 nan 0.000 0.477 91 M N -0.066 119.567 119.600 0.054 0.000 2.562 91 M HA 0.037 4.513 4.480 -0.007 0.000 0.257 91 M C 1.358 177.659 176.300 0.003 0.000 1.099 91 M CA 0.468 55.807 55.300 0.065 0.000 1.099 91 M CB 0.190 32.856 32.600 0.109 0.000 1.427 91 M HN 0.156 nan 8.290 nan 0.000 0.489 92 L N -0.387 120.839 121.223 0.004 0.000 2.042 92 L HA -0.250 4.085 4.340 -0.007 0.000 0.210 92 L C 2.163 179.018 176.870 -0.025 0.000 1.076 92 L CA 1.571 56.400 54.840 -0.018 0.000 0.749 92 L CB -0.758 41.298 42.059 -0.004 0.000 0.893 92 L HN 0.301 nan 8.230 nan 0.000 0.432 93 T N 0.050 114.616 114.554 0.019 0.000 2.759 93 T HA -0.204 4.142 4.350 -0.007 0.000 0.269 93 T C 1.872 176.610 174.700 0.063 0.000 1.042 93 T CA 1.250 63.408 62.100 0.098 0.000 1.140 93 T CB -0.176 68.766 68.868 0.123 0.000 0.864 93 T HN 0.234 nan 8.240 nan 0.000 0.455 94 L N 0.404 121.576 121.223 -0.084 0.000 2.109 94 L HA 0.019 4.355 4.340 -0.007 0.000 0.207 94 L C 3.019 179.596 176.870 -0.489 0.000 1.086 94 L CA 0.992 55.687 54.840 -0.242 0.000 0.760 94 L CB -0.611 41.257 42.059 -0.317 0.000 0.910 94 L HN 0.228 nan 8.230 nan 0.000 0.437 95 A N 0.096 122.604 122.820 -0.519 0.000 1.930 95 A HA -0.228 4.087 4.320 -0.007 0.000 0.217 95 A C 2.422 179.947 177.584 -0.098 0.000 1.175 95 A CA 1.553 53.386 52.037 -0.340 0.000 0.627 95 A CB -0.516 18.376 19.000 -0.179 0.000 0.815 95 A HN 0.314 nan 8.150 nan 0.000 0.443 96 R N -0.812 119.668 120.500 -0.033 0.000 2.081 96 R HA -0.127 4.209 4.340 -0.007 0.000 0.235 96 R C 2.055 178.460 176.300 0.175 0.000 1.131 96 R CA 1.602 57.718 56.100 0.027 0.000 0.960 96 R CB -0.384 29.885 30.300 -0.052 0.000 0.856 96 R HN 0.452 nan 8.270 nan 0.000 0.436 97 L N 0.697 122.069 121.223 0.247 0.000 2.017 97 L HA -0.067 4.268 4.340 -0.007 0.000 0.208 97 L C 2.205 179.206 176.870 0.219 0.000 1.073 97 L CA 2.238 57.222 54.840 0.240 0.000 0.745 97 L CB -0.897 41.205 42.059 0.071 0.000 0.894 97 L HN 0.217 nan 8.230 nan 0.000 0.432 98 A N -0.419 122.556 122.820 0.258 0.000 1.940 98 A HA -0.109 4.207 4.320 -0.007 0.000 0.219 98 A C 2.453 180.139 177.584 0.171 0.000 1.176 98 A CA 1.968 54.182 52.037 0.295 0.000 0.631 98 A CB -1.174 17.933 19.000 0.178 0.000 0.814 98 A HN 0.625 nan 8.150 nan 0.000 0.446 99 A N -0.195 122.691 122.820 0.110 0.000 1.898 99 A HA 0.205 4.520 4.320 -0.007 0.000 0.216 99 A C 2.517 180.152 177.584 0.086 0.000 1.181 99 A CA 1.949 54.033 52.037 0.078 0.000 0.620 99 A CB -1.044 17.981 19.000 0.043 0.000 0.819 99 A HN 1.061 nan 8.150 nan 0.000 0.442 100 A N -0.400 122.491 122.820 0.117 0.000 1.883 100 A HA -0.082 4.234 4.320 -0.007 0.000 0.217 100 A C 2.236 179.880 177.584 0.100 0.000 1.186 100 A CA 1.992 54.105 52.037 0.128 0.000 0.624 100 A CB -1.086 18.042 19.000 0.213 0.000 0.822 100 A HN 0.426 nan 8.150 nan 0.000 0.444 101 V N 0.626 120.597 119.914 0.095 0.000 2.332 101 V HA -0.263 3.853 4.120 -0.007 0.000 0.248 101 V C 2.180 178.296 176.094 0.037 0.000 1.055 101 V CA 2.352 64.678 62.300 0.043 0.000 1.038 101 V CB -0.839 30.999 31.823 0.026 0.000 0.651 101 V HN 0.509 nan 8.190 nan 0.000 0.450 102 D N -0.516 119.917 120.400 0.056 0.000 2.144 102 D HA -0.157 4.479 4.640 -0.007 0.000 0.199 102 D C 2.151 178.471 176.300 0.034 0.000 0.984 102 D CA 1.464 55.489 54.000 0.042 0.000 0.834 102 D CB -0.163 40.667 40.800 0.050 0.000 0.955 102 D HN 0.391 nan 8.370 nan 0.000 0.465 103 M N -0.308 119.317 119.600 0.043 0.000 2.193 103 M HA -0.011 4.465 4.480 -0.007 0.000 0.265 103 M C 1.864 178.185 176.300 0.036 0.000 1.071 103 M CA 1.397 56.720 55.300 0.037 0.000 1.140 103 M CB 0.252 32.877 32.600 0.041 0.000 1.369 103 M HN -0.024 nan 8.290 nan 0.000 0.423 104 A N -1.130 121.718 122.820 0.046 0.000 2.358 104 A HA 0.627 4.943 4.320 -0.007 0.000 0.223 104 A C 1.110 178.724 177.584 0.050 0.000 1.218 104 A CA 0.371 52.438 52.037 0.050 0.000 0.942 104 A CB 0.323 19.364 19.000 0.067 0.000 1.005 104 A HN 0.330 nan 8.150 nan 0.000 0.514 105 A N -0.635 122.208 122.820 0.038 0.000 2.992 105 A HA 0.656 4.972 4.320 -0.007 0.000 0.263 105 A C 1.198 178.782 177.584 -0.001 0.000 0.928 105 A CA 0.674 52.727 52.037 0.026 0.000 1.061 105 A CB -0.565 18.448 19.000 0.021 0.000 1.173 105 A HN 0.814 nan 8.150 nan 0.000 0.482 106 A N 0.008 122.832 122.820 0.007 0.000 1.972 106 A HA -0.089 4.227 4.320 -0.007 0.000 0.219 106 A C 1.480 179.061 177.584 -0.005 0.000 1.169 106 A CA 1.999 54.035 52.037 -0.000 0.000 0.635 106 A CB -0.248 18.755 19.000 0.005 0.000 0.810 106 A HN 0.430 nan 8.150 nan 0.000 0.446 107 D N -0.142 120.258 120.400 0.001 0.000 2.269 107 D HA -0.034 4.601 4.640 -0.007 0.000 0.208 107 D C 1.465 177.764 176.300 -0.001 0.000 0.963 107 D CA 1.444 55.444 54.000 0.000 0.000 0.864 107 D CB -0.053 40.751 40.800 0.005 0.000 0.936 107 D HN 0.535 nan 8.370 nan 0.000 0.505 108 S N -0.840 114.860 115.700 -0.001 0.000 2.651 108 S HA 0.184 4.650 4.470 -0.007 0.000 0.246 108 S C 1.292 175.863 174.600 -0.048 0.000 1.039 108 S CA -0.649 57.550 58.200 -0.002 0.000 1.013 108 S CB 0.761 63.983 63.200 0.036 0.000 0.861 108 S HN 0.019 nan 8.310 nan 0.000 0.485 109 K N 1.970 122.339 120.400 -0.052 0.000 2.103 109 K HA -0.185 4.131 4.320 -0.007 0.000 0.207 109 K C 0.843 177.397 176.600 -0.076 0.000 1.048 109 K CA 1.936 58.177 56.287 -0.078 0.000 0.930 109 K CB -0.185 32.287 32.500 -0.048 0.000 0.716 109 K HN 0.251 nan 8.250 nan 0.000 0.444 110 D N 0.363 120.738 120.400 -0.042 0.000 2.087 110 D HA -0.161 4.475 4.640 -0.007 0.000 0.192 110 D C 2.009 178.319 176.300 0.017 0.000 0.993 110 D CA 1.345 55.335 54.000 -0.017 0.000 0.828 110 D CB -0.407 40.387 40.800 -0.011 0.000 0.968 110 D HN 0.036 nan 8.370 nan 0.000 0.448 111 V N 1.522 121.453 119.914 0.029 0.000 2.295 111 V HA -0.255 3.860 4.120 -0.007 0.000 0.246 111 V C 2.529 178.666 176.094 0.072 0.000 1.049 111 V CA 1.871 64.241 62.300 0.117 0.000 1.024 111 V CB -0.913 30.980 31.823 0.117 0.000 0.648 111 V HN 0.194 nan 8.190 nan 0.000 0.447 112 A N 0.585 123.260 122.820 -0.242 0.000 1.859 112 A HA -0.292 4.024 4.320 -0.007 0.000 0.217 112 A C 2.076 179.448 177.584 -0.353 0.000 1.198 112 A CA 2.415 53.967 52.037 -0.809 0.000 0.629 112 A CB -0.834 17.591 19.000 -0.959 0.000 0.830 112 A HN 0.587 nan 8.150 nan 0.000 0.446 113 N N -0.219 118.385 118.700 -0.160 0.000 2.166 113 N HA -0.118 4.618 4.740 -0.007 0.000 0.186 113 N C 2.043 177.629 175.510 0.126 0.000 1.019 113 N CA 1.481 54.506 53.050 -0.041 0.000 0.856 113 N CB -0.581 37.920 38.487 0.022 0.000 0.993 113 N HN 0.495 nan 8.380 nan 0.000 0.426 114 S N 0.090 115.911 115.700 0.202 0.000 2.370 114 S HA -0.152 4.313 4.470 -0.007 0.000 0.226 114 S C 1.718 176.437 174.600 0.198 0.000 1.033 114 S CA 1.081 59.422 58.200 0.236 0.000 1.011 114 S CB -0.284 62.996 63.200 0.134 0.000 0.852 114 S HN 0.435 nan 8.310 nan 0.000 0.457 115 H N 0.108 119.278 119.070 0.166 0.000 2.389 115 H HA 0.049 4.601 4.556 -0.007 0.000 0.299 115 H C 2.188 177.685 175.328 0.281 0.000 1.081 115 H CA 1.584 57.802 56.048 0.282 0.000 1.345 115 H CB -0.127 29.890 29.762 0.425 0.000 1.393 115 H HN 0.430 nan 8.280 nan 0.000 0.520 116 I N 0.171 120.848 120.570 0.178 0.000 2.202 116 I HA -0.264 3.902 4.170 -0.007 0.000 0.242 116 I C 2.130 178.120 176.117 -0.213 0.000 1.091 116 I CA 0.925 62.058 61.300 -0.279 0.000 1.368 116 I CB -0.345 37.153 38.000 -0.837 0.000 1.058 116 I HN 0.029 nan 8.210 nan 0.000 0.410 117 F N 1.310 121.248 119.950 -0.019 0.000 2.120 117 F HA -0.310 4.213 4.527 -0.007 0.000 0.300 117 F C 2.281 178.066 175.800 -0.025 0.000 1.095 117 F CA 2.161 60.176 58.000 0.025 0.000 1.249 117 F CB -0.788 38.217 39.000 0.009 0.000 0.995 117 F HN 0.178 nan 8.300 nan 0.000 0.480 118 D N -0.588 119.917 120.400 0.174 0.000 2.149 118 D HA -0.100 4.536 4.640 -0.007 0.000 0.201 118 D C 2.201 178.542 176.300 0.069 0.000 0.972 118 D CA 1.112 55.163 54.000 0.086 0.000 0.835 118 D CB -0.144 40.676 40.800 0.034 0.000 0.966 118 D HN 0.150 nan 8.370 nan 0.000 0.476 119 A N -0.002 122.848 122.820 0.050 0.000 1.940 119 A HA -0.165 4.151 4.320 -0.007 0.000 0.219 119 A C 2.238 179.766 177.584 -0.092 0.000 1.176 119 A CA 1.481 53.490 52.037 -0.046 0.000 0.631 119 A CB -0.470 18.314 19.000 -0.361 0.000 0.814 119 A HN 0.313 nan 8.150 nan 0.000 0.446 120 M N -1.456 118.100 119.600 -0.074 0.000 2.276 120 M HA -0.021 4.455 4.480 -0.007 0.000 0.262 120 M C 2.120 178.459 176.300 0.064 0.000 1.098 120 M CA 1.008 56.302 55.300 -0.010 0.000 1.167 120 M CB -0.318 32.303 32.600 0.036 0.000 1.337 120 M HN 0.208 nan 8.290 nan 0.000 0.446 121 V N 1.223 121.196 119.914 0.100 0.000 2.379 121 V HA -0.214 3.901 4.120 -0.007 0.000 0.245 121 V C 1.349 177.479 176.094 0.061 0.000 1.044 121 V CA 1.955 64.311 62.300 0.094 0.000 1.036 121 V CB -0.849 31.022 31.823 0.080 0.000 0.664 121 V HN 0.526 nan 8.190 nan 0.000 0.453 122 N N -1.124 117.605 118.700 0.049 0.000 2.414 122 N HA 0.012 4.748 4.740 -0.007 0.000 0.177 122 N C 1.648 177.184 175.510 0.044 0.000 1.062 122 N CA 0.210 53.286 53.050 0.044 0.000 0.890 122 N CB 0.218 38.727 38.487 0.038 0.000 1.070 122 N HN 0.445 nan 8.380 nan 0.000 0.454 123 Q N 0.331 120.156 119.800 0.042 0.000 2.281 123 Q HA 0.175 4.510 4.340 -0.007 0.000 0.215 123 Q C -0.356 175.661 176.000 0.028 0.000 0.867 123 Q CA 0.061 55.889 55.803 0.043 0.000 0.940 123 Q CB 0.712 29.487 28.738 0.061 0.000 1.111 123 Q HN 0.025 nan 8.270 nan 0.000 0.513 124 K N 0.251 120.664 120.400 0.022 0.000 3.069 124 K HA -0.195 4.121 4.320 -0.007 0.000 0.267 124 K C -0.433 176.164 176.600 -0.004 0.000 1.082 124 K CA 0.757 57.054 56.287 0.017 0.000 0.782 124 K CB -2.616 29.899 32.500 0.025 0.000 1.230 124 K HN 0.370 nan 8.250 nan 0.000 0.488 125 I N 1.124 121.671 120.570 -0.039 0.000 2.496 125 I HA 0.038 4.204 4.170 -0.007 0.000 0.285 125 I C 1.347 177.404 176.117 -0.099 0.000 1.080 125 I CA -0.122 61.132 61.300 -0.078 0.000 1.404 125 I CB 0.654 38.559 38.000 -0.157 0.000 1.403 125 I HN -0.008 nan 8.210 nan 0.000 0.539 126 K N 7.127 127.486 120.400 -0.069 0.000 2.278 126 K HA 0.199 4.514 4.320 -0.007 0.000 0.237 126 K C 0.786 177.333 176.600 -0.089 0.000 1.229 126 K CA -0.155 56.101 56.287 -0.053 0.000 1.155 126 K CB 0.078 32.566 32.500 -0.021 0.000 1.590 126 K HN 0.699 nan 8.250 nan 0.000 0.290 127 L N 2.092 123.222 121.223 -0.154 0.000 2.465 127 L HA -0.156 4.179 4.340 -0.007 0.000 0.224 127 L C 2.483 179.285 176.870 -0.113 0.000 1.145 127 L CA 0.577 55.289 54.840 -0.213 0.000 0.834 127 L CB -0.213 41.610 42.059 -0.393 0.000 0.944 127 L HN 0.603 nan 8.230 nan 0.000 0.451 128 Q N -0.115 119.661 119.800 -0.041 0.000 2.436 128 Q HA -0.115 4.220 4.340 -0.007 0.000 0.209 128 Q C 0.529 176.535 176.000 0.010 0.000 0.965 128 Q CA 0.605 56.411 55.803 0.005 0.000 0.910 128 Q CB -0.433 28.330 28.738 0.041 0.000 0.980 128 Q HN 0.296 nan 8.270 nan 0.000 0.491 129 N N 2.327 121.023 118.700 -0.007 0.000 2.408 129 N HA 0.136 4.872 4.740 -0.007 0.000 0.257 129 N C -2.085 173.428 175.510 0.004 0.000 1.064 129 N CA -2.104 50.950 53.050 0.006 0.000 0.952 129 N CB 1.669 40.157 38.487 0.002 0.000 1.093 129 N HN -0.169 nan 8.380 nan 0.000 0.490 130 P HA -0.139 nan 4.420 nan 0.000 0.215 130 P C 0.919 178.235 177.300 0.027 0.000 1.153 130 P CA 1.193 64.331 63.100 0.063 0.000 0.853 130 P CB 0.393 32.171 31.700 0.130 0.000 0.788 131 E N -0.459 119.760 120.200 0.031 0.000 2.106 131 E HA -0.126 4.219 4.350 -0.007 0.000 0.192 131 E C 1.789 178.401 176.600 0.021 0.000 0.984 131 E CA 0.955 57.372 56.400 0.027 0.000 0.806 131 E CB -0.283 29.434 29.700 0.028 0.000 0.750 131 E HN -0.069 nan 8.360 nan 0.000 0.458 132 V N 1.257 121.179 119.914 0.013 0.000 2.295 132 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 132 V C 2.403 178.515 176.094 0.029 0.000 1.049 132 V CA 1.505 63.816 62.300 0.019 0.000 1.024 132 V CB -0.552 31.268 31.823 -0.005 0.000 0.648 132 V HN 0.344 nan 8.190 nan 0.000 0.447 133 L N 0.354 121.557 121.223 -0.033 0.000 2.017 133 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 133 L C 2.386 179.252 176.870 -0.007 0.000 1.073 133 L CA 2.018 56.818 54.840 -0.067 0.000 0.745 133 L CB -0.810 41.106 42.059 -0.238 0.000 0.894 133 L HN 0.207 nan 8.230 nan 0.000 0.432 134 K N -0.532 119.833 120.400 -0.057 0.000 2.057 134 K HA -0.231 4.084 4.320 -0.007 0.000 0.207 134 K C 2.227 178.837 176.600 0.016 0.000 1.049 134 K CA 1.743 58.010 56.287 -0.033 0.000 0.931 134 K CB -0.220 32.281 32.500 0.000 0.000 0.714 134 K HN 0.328 nan 8.250 nan 0.000 0.440 135 K N 0.163 120.589 120.400 0.042 0.000 2.001 135 K HA -0.206 4.109 4.320 -0.007 0.000 0.208 135 K C 1.992 178.629 176.600 0.062 0.000 1.048 135 K CA 1.516 57.829 56.287 0.042 0.000 0.932 135 K CB -0.249 32.282 32.500 0.051 0.000 0.715 135 K HN 0.220 nan 8.250 nan 0.000 0.437 136 W N 1.800 123.060 121.300 -0.068 0.000 2.321 136 W HA -0.211 4.445 4.660 -0.007 0.000 0.306 136 W C 1.580 178.048 176.519 -0.086 0.000 1.217 136 W CA 1.526 58.832 57.345 -0.065 0.000 1.257 136 W CB -0.227 29.199 29.460 -0.056 0.000 1.145 136 W HN 0.063 nan 8.180 nan 0.000 0.509 137 L N 0.049 121.319 121.223 0.077 0.000 2.083 137 L HA -0.100 4.236 4.340 -0.007 0.000 0.209 137 L C 2.652 179.364 176.870 -0.264 0.000 1.083 137 L CA 1.418 56.193 54.840 -0.108 0.000 0.752 137 L CB -1.386 40.694 42.059 0.035 0.000 0.899 137 L HN 0.213 nan 8.230 nan 0.000 0.433 138 G N -0.589 108.107 108.800 -0.173 0.000 2.443 138 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.219 138 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.219 138 G C 1.357 176.112 174.900 -0.241 0.000 1.131 138 G CA 0.301 45.297 45.100 -0.172 0.000 0.775 138 G HN 0.444 nan 8.290 nan 0.000 0.547 139 E N -0.036 119.980 120.200 -0.308 0.000 2.371 139 E HA 0.031 4.377 4.350 -0.007 0.000 0.194 139 E C 0.431 176.754 176.600 -0.461 0.000 1.012 139 E CA -0.047 56.156 56.400 -0.328 0.000 0.860 139 E CB 0.163 29.686 29.700 -0.295 0.000 0.811 139 E HN 0.284 nan 8.360 nan 0.000 0.502 140 Q N 0.549 119.949 119.800 -0.667 0.000 2.313 140 Q HA 0.022 4.358 4.340 -0.007 0.000 0.266 140 Q C 0.701 176.291 176.000 -0.682 0.000 0.989 140 Q CA 0.547 55.837 55.803 -0.855 0.000 0.890 140 Q CB 1.529 29.444 28.738 -1.371 0.000 1.200 140 Q HN 0.047 nan 8.270 nan 0.000 0.396 141 T N -0.582 113.641 114.554 -0.551 0.000 2.955 141 T HA 0.204 4.550 4.350 -0.007 0.000 0.251 141 T C 1.287 175.781 174.700 -0.343 0.000 1.002 141 T CA 0.679 62.551 62.100 -0.381 0.000 0.970 141 T CB 0.323 69.047 68.868 -0.239 0.000 1.091 141 T HN 0.517 nan 8.240 nan 0.000 0.495 142 A N 0.798 123.370 122.820 -0.413 0.000 2.121 142 A HA 0.430 4.745 4.320 -0.007 0.000 0.218 142 A C 0.577 178.093 177.584 -0.113 0.000 1.154 142 A CA 0.586 52.457 52.037 -0.277 0.000 0.679 142 A CB -0.571 18.131 19.000 -0.498 0.000 0.795 142 A HN 0.755 nan 8.150 nan 0.000 0.458 143 F N -3.963 115.832 119.950 -0.258 0.000 2.754 143 F HA 0.610 5.133 4.527 -0.006 0.000 0.320 143 F C -0.870 174.842 175.800 -0.148 0.000 1.156 143 F CA -1.884 56.017 58.000 -0.165 0.000 0.950 143 F CB 0.437 39.353 39.000 -0.140 0.000 1.388 143 F HN -0.205 nan 8.300 nan 0.000 0.485 144 D N 0.988 121.428 120.400 0.066 0.000 2.498 144 D HA 0.223 4.858 4.640 -0.007 0.000 0.229 144 D C 1.362 177.617 176.300 -0.074 0.000 1.188 144 D CA 0.486 54.455 54.000 -0.052 0.000 1.028 144 D CB 0.708 41.524 40.800 0.027 0.000 1.087 144 D HN 0.838 nan 8.370 nan 0.000 0.510 145 G N 2.752 111.304 108.800 -0.413 0.000 2.432 145 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.219 145 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.219 145 G C 1.508 176.341 174.900 -0.111 0.000 1.135 145 G CA 0.453 45.333 45.100 -0.367 0.000 0.767 145 G HN 0.394 nan 8.290 nan 0.000 0.550 146 K N 0.026 120.360 120.400 -0.110 0.000 2.116 146 K HA 0.048 4.363 4.320 -0.007 0.000 0.203 146 K C 2.370 178.972 176.600 0.003 0.000 1.052 146 K CA 0.784 57.040 56.287 -0.051 0.000 0.952 146 K CB -0.063 32.399 32.500 -0.063 0.000 0.729 146 K HN 0.217 nan 8.250 nan 0.000 0.446 147 K N 1.191 121.600 120.400 0.015 0.000 2.097 147 K HA -0.085 4.230 4.320 -0.007 0.000 0.205 147 K C 1.949 178.597 176.600 0.079 0.000 1.050 147 K CA 0.787 57.099 56.287 0.043 0.000 0.938 147 K CB 0.147 32.672 32.500 0.040 0.000 0.718 147 K HN -0.103 nan 8.250 nan 0.000 0.442 148 V N 1.631 121.616 119.914 0.117 0.000 2.343 148 V HA -0.241 3.875 4.120 -0.007 0.000 0.247 148 V C 2.226 178.412 176.094 0.154 0.000 1.051 148 V CA 1.379 63.772 62.300 0.155 0.000 1.036 148 V CB -0.362 31.605 31.823 0.241 0.000 0.654 148 V HN 0.349 nan 8.190 nan 0.000 0.451 149 L N 0.849 122.142 121.223 0.116 0.000 2.083 149 L HA -0.093 4.243 4.340 -0.007 0.000 0.209 149 L C 2.447 179.408 176.870 0.151 0.000 1.083 149 L CA 2.295 57.208 54.840 0.121 0.000 0.752 149 L CB -0.926 41.166 42.059 0.055 0.000 0.899 149 L HN 0.224 nan 8.230 nan 0.000 0.433 150 A N -0.342 122.538 122.820 0.099 0.000 1.865 150 A HA -0.175 4.141 4.320 -0.007 0.000 0.217 150 A C 2.479 180.117 177.584 0.090 0.000 1.191 150 A CA 2.150 54.235 52.037 0.079 0.000 0.623 150 A CB -1.323 17.707 19.000 0.050 0.000 0.826 150 A HN 0.578 nan 8.150 nan 0.000 0.444 151 A N -1.655 121.225 122.820 0.099 0.000 1.908 151 A HA -0.157 4.158 4.320 -0.007 0.000 0.218 151 A C 2.170 179.816 177.584 0.102 0.000 1.181 151 A CA 1.750 53.840 52.037 0.087 0.000 0.627 151 A CB -0.894 18.160 19.000 0.089 0.000 0.818 151 A HN 0.808 nan 8.150 nan 0.000 0.445 152 Y N 0.596 120.917 120.300 0.035 0.000 2.274 152 Y HA -0.176 4.369 4.550 -0.007 0.000 0.290 152 Y C 2.124 178.037 175.900 0.022 0.000 1.145 152 Y CA 2.202 60.320 58.100 0.031 0.000 1.203 152 Y CB -0.122 38.363 38.460 0.042 0.000 0.984 152 Y HN 0.465 nan 8.280 nan 0.000 0.533 153 E N 0.019 120.279 120.200 0.100 0.000 2.285 153 E HA -0.036 4.310 4.350 -0.007 0.000 0.194 153 E C 0.924 177.497 176.600 -0.045 0.000 0.997 153 E CA 0.500 56.911 56.400 0.018 0.000 0.845 153 E CB -0.048 29.709 29.700 0.094 0.000 0.782 153 E HN 0.411 nan 8.360 nan 0.000 0.491 154 S N 0.756 116.440 115.700 -0.028 0.000 2.585 154 S HA 0.084 4.549 4.470 -0.007 0.000 0.273 154 S C -1.965 172.598 174.600 -0.063 0.000 1.339 154 S CA -1.295 56.886 58.200 -0.031 0.000 1.028 154 S CB 1.197 64.393 63.200 -0.007 0.000 0.906 154 S HN -0.212 nan 8.310 nan 0.000 0.528 155 P HA -0.083 nan 4.420 nan 0.000 0.217 155 P C 1.404 178.675 177.300 -0.048 0.000 1.150 155 P CA 1.136 64.204 63.100 -0.053 0.000 0.832 155 P CB -0.007 31.672 31.700 -0.034 0.000 0.787 156 E N 0.495 120.676 120.200 -0.031 0.000 2.130 156 E HA -0.225 4.121 4.350 -0.007 0.000 0.196 156 E C 1.875 178.459 176.600 -0.026 0.000 0.998 156 E CA 1.944 58.332 56.400 -0.020 0.000 0.806 156 E CB -0.291 29.405 29.700 -0.007 0.000 0.738 156 E HN 0.281 nan 8.360 nan 0.000 0.459 157 S N -0.025 115.650 115.700 -0.041 0.000 2.383 157 S HA -0.236 4.230 4.470 -0.007 0.000 0.227 157 S C 2.064 176.623 174.600 -0.068 0.000 1.026 157 S CA 1.254 59.428 58.200 -0.044 0.000 0.981 157 S CB -0.244 62.923 63.200 -0.054 0.000 0.818 157 S HN 0.248 nan 8.310 nan 0.000 0.472 158 Q N 1.808 121.548 119.800 -0.101 0.000 2.172 158 Q HA 0.264 4.600 4.340 -0.007 0.000 0.200 158 Q C 2.080 178.051 176.000 -0.049 0.000 0.964 158 Q CA 1.377 57.125 55.803 -0.092 0.000 0.855 158 Q CB -0.830 27.842 28.738 -0.110 0.000 0.918 158 Q HN 0.651 nan 8.270 nan 0.000 0.444 159 A N 0.410 123.208 122.820 -0.036 0.000 1.933 159 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 159 A C 2.068 179.648 177.584 -0.006 0.000 1.175 159 A CA 1.507 53.534 52.037 -0.017 0.000 0.628 159 A CB -0.398 18.595 19.000 -0.012 0.000 0.814 159 A HN 0.387 nan 8.150 nan 0.000 0.444 160 R N -0.628 119.869 120.500 -0.005 0.000 2.090 160 R HA 0.011 4.346 4.340 -0.007 0.000 0.228 160 R C 2.481 178.785 176.300 0.007 0.000 1.110 160 R CA 1.065 57.170 56.100 0.008 0.000 0.973 160 R CB -0.420 29.888 30.300 0.013 0.000 0.869 160 R HN 0.501 nan 8.270 nan 0.000 0.440 161 A N 1.472 124.286 122.820 -0.010 0.000 1.902 161 A HA -0.208 4.108 4.320 -0.007 0.000 0.217 161 A C 1.474 179.055 177.584 -0.005 0.000 1.181 161 A CA 1.855 53.881 52.037 -0.018 0.000 0.623 161 A CB -0.401 18.575 19.000 -0.040 0.000 0.818 161 A HN 0.162 nan 8.150 nan 0.000 0.443 162 D N -0.471 119.926 120.400 -0.004 0.000 2.117 162 D HA -0.146 4.490 4.640 -0.007 0.000 0.197 162 D C 1.922 178.235 176.300 0.022 0.000 0.987 162 D CA 1.695 55.698 54.000 0.005 0.000 0.829 162 D CB -0.202 40.598 40.800 0.000 0.000 0.961 162 D HN 0.426 nan 8.370 nan 0.000 0.460 163 K N 0.418 120.836 120.400 0.029 0.000 2.057 163 K HA -0.029 4.286 4.320 -0.007 0.000 0.207 163 K C 2.085 178.732 176.600 0.079 0.000 1.049 163 K CA 0.934 57.253 56.287 0.052 0.000 0.931 163 K CB -0.242 32.289 32.500 0.052 0.000 0.714 163 K HN 0.094 nan 8.250 nan 0.000 0.440 164 M N 0.112 119.753 119.600 0.068 0.000 2.117 164 M HA -0.209 4.267 4.480 -0.007 0.000 0.262 164 M C 2.462 178.821 176.300 0.098 0.000 1.065 164 M CA 1.917 57.273 55.300 0.094 0.000 1.114 164 M CB -0.358 32.270 32.600 0.048 0.000 1.361 164 M HN 0.318 nan 8.290 nan 0.000 0.408 165 Q N 0.609 120.442 119.800 0.054 0.000 2.084 165 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 165 Q C 2.053 178.085 176.000 0.053 0.000 0.978 165 Q CA 1.512 57.342 55.803 0.045 0.000 0.844 165 Q CB -0.082 28.673 28.738 0.028 0.000 0.898 165 Q HN 0.420 nan 8.270 nan 0.000 0.426 166 E N 0.466 120.697 120.200 0.051 0.000 2.077 166 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 166 E C 2.083 178.709 176.600 0.043 0.000 0.989 166 E CA 1.046 57.464 56.400 0.030 0.000 0.800 166 E CB -0.181 29.534 29.700 0.025 0.000 0.746 166 E HN 0.485 nan 8.360 nan 0.000 0.452 167 L N 0.436 121.750 121.223 0.152 0.000 2.042 167 L HA -0.186 4.150 4.340 -0.007 0.000 0.210 167 L C 2.740 179.758 176.870 0.247 0.000 1.076 167 L CA 1.742 56.778 54.840 0.327 0.000 0.749 167 L CB -0.729 41.625 42.059 0.492 0.000 0.893 167 L HN 0.144 nan 8.230 nan 0.000 0.432 168 T N -0.614 114.024 114.554 0.140 0.000 2.684 168 T HA -0.218 4.127 4.350 -0.007 0.000 0.267 168 T C 1.746 176.470 174.700 0.040 0.000 1.036 168 T CA 1.682 63.799 62.100 0.028 0.000 1.148 168 T CB -0.158 68.736 68.868 0.043 0.000 0.863 168 T HN 0.424 nan 8.240 nan 0.000 0.436 169 E N 0.275 120.493 120.200 0.030 0.000 2.051 169 E HA -0.055 4.291 4.350 -0.007 0.000 0.189 169 E C 2.557 179.108 176.600 -0.082 0.000 0.979 169 E CA 1.215 57.615 56.400 0.001 0.000 0.803 169 E CB -0.221 29.480 29.700 0.001 0.000 0.761 169 E HN 0.312 nan 8.360 nan 0.000 0.451 170 T N 0.631 115.067 114.554 -0.195 0.000 2.759 170 T HA -0.125 4.220 4.350 -0.007 0.000 0.269 170 T C 0.950 175.348 174.700 -0.505 0.000 1.042 170 T CA 1.130 62.966 62.100 -0.439 0.000 1.140 170 T CB -0.157 68.261 68.868 -0.751 0.000 0.864 170 T HN 0.068 nan 8.240 nan 0.000 0.455 171 F N 0.788 120.732 119.950 -0.009 0.000 2.653 171 F HA 0.349 4.872 4.527 -0.006 0.000 0.304 171 F C 0.905 176.669 175.800 -0.059 0.000 1.092 171 F CA -0.729 57.254 58.000 -0.027 0.000 1.279 171 F CB -0.491 38.498 39.000 -0.017 0.000 1.044 171 F HN 0.035 nan 8.300 nan 0.000 0.564 172 Q N 0.681 120.514 119.800 0.055 0.000 2.478 172 Q HA -0.179 4.156 4.340 -0.007 0.000 0.286 172 Q C -0.552 175.464 176.000 0.026 0.000 1.299 172 Q CA 0.099 55.923 55.803 0.035 0.000 0.826 172 Q CB -1.529 27.229 28.738 0.034 0.000 1.199 172 Q HN 0.228 nan 8.270 nan 0.000 0.451 173 I N 2.046 122.605 120.570 -0.017 0.000 2.389 173 I HA -0.003 4.163 4.170 -0.007 0.000 0.295 173 I C 1.215 177.461 176.117 0.216 0.000 1.117 173 I CA 0.562 61.829 61.300 -0.055 0.000 1.317 173 I CB 0.086 37.799 38.000 -0.478 0.000 1.431 173 I HN 0.280 nan 8.210 nan 0.000 0.521 174 D N 3.482 123.970 120.400 0.146 0.000 2.398 174 D HA 0.158 4.794 4.640 -0.007 0.000 0.210 174 D C 0.600 176.908 176.300 0.013 0.000 1.094 174 D CA -0.014 53.996 54.000 0.017 0.000 0.839 174 D CB 0.929 41.652 40.800 -0.128 0.000 0.963 174 D HN 0.459 nan 8.370 nan 0.000 0.506 175 G N -0.350 108.621 108.800 0.285 0.000 2.612 175 G HA2 0.572 4.527 3.960 -0.007 0.000 0.298 175 G HA3 0.572 4.527 3.960 -0.007 0.000 0.298 175 G C -1.017 174.164 174.900 0.469 0.000 1.336 175 G CA -0.664 44.635 45.100 0.332 0.000 0.953 175 G HN 0.153 nan 8.290 nan 0.000 0.482 176 T N -0.348 114.496 114.554 0.483 0.000 2.893 176 T HA 0.765 5.111 4.350 -0.007 0.000 0.293 176 T C -3.018 171.867 174.700 0.309 0.000 1.027 176 T CA -1.741 60.569 62.100 0.351 0.000 0.988 176 T CB 2.414 71.440 68.868 0.264 0.000 1.043 176 T HN 0.319 nan 8.240 nan 0.000 0.461 177 P HA 0.504 nan 4.420 nan 0.000 0.276 177 P C -0.697 176.762 177.300 0.265 0.000 1.244 177 P CA -0.394 62.808 63.100 0.171 0.000 0.801 177 P CB 0.613 32.292 31.700 -0.034 0.000 1.006 178 T N 0.852 115.589 114.554 0.305 0.000 2.881 178 T HA 0.396 4.741 4.350 -0.007 0.000 0.291 178 T C -0.704 174.219 174.700 0.373 0.000 0.990 178 T CA -0.382 61.931 62.100 0.354 0.000 0.976 178 T CB 0.735 69.801 68.868 0.330 0.000 0.970 178 T HN 0.007 nan 8.240 nan 0.000 0.438 179 V N 5.422 125.564 119.914 0.381 0.000 2.384 179 V HA 0.545 4.660 4.120 -0.007 0.000 0.287 179 V C -0.419 175.813 176.094 0.230 0.000 1.020 179 V CA -0.889 61.597 62.300 0.309 0.000 0.850 179 V CB 1.376 33.441 31.823 0.404 0.000 0.987 179 V HN 0.719 nan 8.190 nan 0.000 0.436 180 I N 5.175 125.844 120.570 0.164 0.000 2.474 180 I HA 0.548 4.714 4.170 -0.007 0.000 0.294 180 I C -0.304 175.833 176.117 0.033 0.000 1.005 180 I CA -0.747 60.619 61.300 0.109 0.000 1.113 180 I CB 1.984 40.045 38.000 0.102 0.000 1.289 180 I HN 0.244 nan 8.210 nan 0.000 0.436 181 V N 3.661 123.596 119.914 0.036 0.000 2.448 181 V HA 0.585 4.701 4.120 -0.007 0.000 0.295 181 V C 0.878 176.965 176.094 -0.011 0.000 1.025 181 V CA -0.243 62.049 62.300 -0.014 0.000 0.859 181 V CB 1.202 33.019 31.823 -0.008 0.000 0.988 181 V HN 1.090 nan 8.190 nan 0.000 0.431 182 G N 3.531 112.281 108.800 -0.083 0.000 2.168 182 G HA2 -0.027 3.929 3.960 -0.007 0.000 0.257 182 G HA3 -0.027 3.929 3.960 -0.007 0.000 0.257 182 G C 1.236 176.063 174.900 -0.122 0.000 0.997 182 G CA 0.832 45.883 45.100 -0.081 0.000 0.708 182 G HN 2.300 nan 8.290 nan 0.000 0.520 183 G N -0.873 107.850 108.800 -0.129 0.000 2.245 183 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.264 183 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.264 183 G C 0.941 175.721 174.900 -0.201 0.000 0.985 183 G CA 1.405 46.413 45.100 -0.155 0.000 0.625 183 G HN 1.415 nan 8.290 nan 0.000 0.536 184 K N -1.349 118.865 120.400 -0.309 0.000 2.450 184 K HA 0.376 4.691 4.320 -0.007 0.000 0.206 184 K C -0.371 175.907 176.600 -0.537 0.000 1.148 184 K CA -0.022 55.961 56.287 -0.507 0.000 1.014 184 K CB 0.954 32.963 32.500 -0.818 0.000 0.966 184 K HN 0.296 nan 8.250 nan 0.000 0.566 185 Y N 2.279 122.596 120.300 0.029 0.000 2.338 185 Y HA 0.319 4.877 4.550 0.015 0.000 0.328 185 Y C -0.379 175.575 175.900 0.090 0.000 0.965 185 Y CA -1.585 56.563 58.100 0.079 0.000 1.208 185 Y CB 1.286 39.725 38.460 -0.035 0.000 1.132 185 Y HN -0.180 nan 8.280 nan 0.000 0.469 186 K N 3.228 123.795 120.400 0.280 0.000 2.258 186 K HA 0.498 4.814 4.320 -0.007 0.000 0.284 186 K C -0.864 175.855 176.600 0.198 0.000 1.051 186 K CA -0.420 55.993 56.287 0.210 0.000 0.923 186 K CB 0.714 33.320 32.500 0.176 0.000 1.046 186 K HN 0.502 nan 8.250 nan 0.000 0.474 187 V N 4.797 124.782 119.914 0.119 0.000 2.555 187 V HA 0.056 4.172 4.120 -0.007 0.000 0.286 187 V C 0.051 176.107 176.094 -0.063 0.000 1.044 187 V CA -0.160 62.102 62.300 -0.063 0.000 1.026 187 V CB 1.050 32.675 31.823 -0.329 0.000 0.981 187 V HN 0.754 nan 8.190 nan 0.000 0.480 188 E N 4.416 124.564 120.200 -0.086 0.000 2.109 188 E HA 0.361 4.707 4.350 -0.007 0.000 0.278 188 E C -0.963 175.577 176.600 -0.100 0.000 0.954 188 E CA -0.299 56.097 56.400 -0.006 0.000 0.779 188 E CB 1.340 31.047 29.700 0.011 0.000 1.093 188 E HN 0.473 nan 8.360 nan 0.000 0.401 189 F N 1.223 121.199 119.950 0.044 0.000 2.404 189 F HA 0.245 4.773 4.527 0.002 0.000 0.358 189 F C 1.291 176.994 175.800 -0.162 0.000 1.120 189 F CA -0.322 57.658 58.000 -0.034 0.000 1.144 189 F CB 1.327 40.328 39.000 0.002 0.000 1.133 189 F HN 0.581 nan 8.300 nan 0.000 0.495 190 A N 2.433 125.240 122.820 -0.021 0.000 1.935 190 A HA 0.057 4.373 4.320 -0.007 0.000 0.214 190 A C 0.436 177.892 177.584 -0.213 0.000 1.178 190 A CA 1.224 53.202 52.037 -0.100 0.000 0.640 190 A CB -0.215 18.738 19.000 -0.078 0.000 0.825 190 A HN 0.725 nan 8.150 nan 0.000 0.447 191 D N -4.420 115.862 120.400 -0.196 0.000 2.653 191 D HA 0.096 4.732 4.640 -0.007 0.000 0.258 191 D C -0.091 176.137 176.300 -0.120 0.000 1.252 191 D CA -0.684 53.075 54.000 -0.402 0.000 0.777 191 D CB -0.237 40.398 40.800 -0.275 0.000 1.339 191 D HN 0.210 nan 8.370 nan 0.000 0.422 192 W N 0.539 121.883 121.300 0.072 0.000 2.358 192 W HA -0.055 4.599 4.660 -0.009 0.000 0.303 192 W C 1.958 178.545 176.519 0.114 0.000 1.208 192 W CA 0.702 58.106 57.345 0.099 0.000 1.274 192 W CB -0.090 29.339 29.460 -0.052 0.000 1.138 192 W HN 0.430 nan 8.180 nan 0.000 0.515 193 E N 0.529 120.863 120.200 0.223 0.000 2.072 193 E HA -0.193 4.153 4.350 -0.007 0.000 0.191 193 E C 2.325 178.962 176.600 0.063 0.000 0.985 193 E CA 2.023 58.493 56.400 0.115 0.000 0.801 193 E CB -0.843 28.899 29.700 0.070 0.000 0.750 193 E HN 0.178 nan 8.360 nan 0.000 0.452 194 S N -0.074 115.655 115.700 0.047 0.000 2.383 194 S HA -0.055 4.411 4.470 -0.007 0.000 0.227 194 S C 2.274 176.870 174.600 -0.007 0.000 1.026 194 S CA 0.978 59.182 58.200 0.006 0.000 0.981 194 S CB -0.817 62.373 63.200 -0.017 0.000 0.818 194 S HN 0.292 nan 8.310 nan 0.000 0.472 195 G N 1.869 110.702 108.800 0.054 0.000 2.450 195 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.220 195 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.220 195 G C 1.473 176.348 174.900 -0.041 0.000 1.130 195 G CA 1.147 46.205 45.100 -0.069 0.000 0.760 195 G HN 0.403 nan 8.290 nan 0.000 0.557 196 M N 0.807 120.412 119.600 0.007 0.000 2.159 196 M HA -0.051 4.425 4.480 -0.007 0.000 0.263 196 M C 2.088 178.270 176.300 -0.197 0.000 1.063 196 M CA 1.062 56.230 55.300 -0.220 0.000 1.110 196 M CB -1.319 31.000 32.600 -0.467 0.000 1.374 196 M HN 0.311 nan 8.290 nan 0.000 0.411 197 N N -0.697 117.945 118.700 -0.096 0.000 2.300 197 N HA -0.076 4.660 4.740 -0.007 0.000 0.179 197 N C 1.513 176.992 175.510 -0.052 0.000 1.016 197 N CA 1.518 54.546 53.050 -0.038 0.000 0.876 197 N CB -0.134 38.341 38.487 -0.019 0.000 0.979 197 N HN 0.303 nan 8.380 nan 0.000 0.432 198 T N 1.299 115.801 114.554 -0.087 0.000 2.720 198 T HA -0.108 4.238 4.350 -0.007 0.000 0.268 198 T C 1.896 176.523 174.700 -0.121 0.000 1.037 198 T CA 0.886 62.916 62.100 -0.118 0.000 1.144 198 T CB -0.306 68.461 68.868 -0.167 0.000 0.864 198 T HN 0.188 nan 8.240 nan 0.000 0.444 199 I N 1.471 121.987 120.570 -0.090 0.000 2.127 199 I HA -0.225 3.940 4.170 -0.007 0.000 0.241 199 I C 2.360 178.451 176.117 -0.043 0.000 1.075 199 I CA 1.411 62.682 61.300 -0.048 0.000 1.334 199 I CB -0.441 37.587 38.000 0.047 0.000 1.040 199 I HN 0.167 nan 8.210 nan 0.000 0.405 200 D N 0.766 121.180 120.400 0.023 0.000 2.149 200 D HA -0.150 4.486 4.640 -0.007 0.000 0.198 200 D C 2.317 178.589 176.300 -0.046 0.000 0.990 200 D CA 1.264 55.283 54.000 0.031 0.000 0.839 200 D CB -0.297 40.568 40.800 0.108 0.000 0.948 200 D HN 0.324 nan 8.370 nan 0.000 0.460 201 L N 0.098 121.276 121.223 -0.075 0.000 2.056 201 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 201 L C 2.526 179.285 176.870 -0.185 0.000 1.078 201 L CA 0.558 55.328 54.840 -0.117 0.000 0.749 201 L CB -0.255 41.731 42.059 -0.122 0.000 0.901 201 L HN 0.007 nan 8.230 nan 0.000 0.433 202 L N -0.652 120.434 121.223 -0.228 0.000 2.141 202 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 202 L C 2.803 179.561 176.870 -0.186 0.000 1.094 202 L CA 0.936 55.594 54.840 -0.304 0.000 0.763 202 L CB -0.637 41.246 42.059 -0.292 0.000 0.908 202 L HN 0.236 nan 8.230 nan 0.000 0.437 203 A N -0.157 122.577 122.820 -0.144 0.000 1.873 203 A HA -0.220 4.095 4.320 -0.007 0.000 0.215 203 A C 1.962 179.486 177.584 -0.101 0.000 1.186 203 A CA 1.848 53.808 52.037 -0.129 0.000 0.616 203 A CB -0.471 18.432 19.000 -0.162 0.000 0.823 203 A HN 0.328 nan 8.150 nan 0.000 0.442 204 D N -0.453 119.889 120.400 -0.096 0.000 2.117 204 D HA -0.163 4.473 4.640 -0.007 0.000 0.197 204 D C 1.888 178.138 176.300 -0.083 0.000 0.987 204 D CA 1.593 55.547 54.000 -0.077 0.000 0.829 204 D CB -0.239 40.520 40.800 -0.068 0.000 0.961 204 D HN 0.605 nan 8.370 nan 0.000 0.460 205 K N 0.800 121.123 120.400 -0.128 0.000 2.097 205 K HA -0.111 4.205 4.320 -0.007 0.000 0.206 205 K C 1.969 178.529 176.600 -0.067 0.000 1.049 205 K CA 0.833 57.034 56.287 -0.143 0.000 0.933 205 K CB 0.081 32.404 32.500 -0.296 0.000 0.717 205 K HN -0.069 nan 8.250 nan 0.000 0.442 206 V N 1.195 121.086 119.914 -0.038 0.000 2.453 206 V HA -0.164 3.952 4.120 -0.007 0.000 0.247 206 V C 2.354 178.448 176.094 0.000 0.000 1.048 206 V CA 1.597 63.913 62.300 0.027 0.000 1.049 206 V CB -0.479 31.362 31.823 0.030 0.000 0.672 206 V HN 0.330 nan 8.190 nan 0.000 0.457 207 R N -0.325 120.161 120.500 -0.024 0.000 2.096 207 R HA -0.134 4.202 4.340 -0.007 0.000 0.235 207 R C 2.387 178.680 176.300 -0.012 0.000 1.127 207 R CA 1.276 57.364 56.100 -0.020 0.000 0.968 207 R CB -0.211 30.072 30.300 -0.029 0.000 0.861 207 R HN 0.490 nan 8.270 nan 0.000 0.440 208 E N 0.781 120.971 120.200 -0.017 0.000 2.072 208 E HA -0.173 4.173 4.350 -0.007 0.000 0.191 208 E C 1.860 178.459 176.600 -0.000 0.000 0.985 208 E CA 1.185 57.578 56.400 -0.012 0.000 0.801 208 E CB -0.007 29.681 29.700 -0.021 0.000 0.750 208 E HN 0.437 nan 8.360 nan 0.000 0.452 209 E N 0.765 120.970 120.200 0.008 0.000 2.118 209 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 209 E C 2.129 178.739 176.600 0.018 0.000 0.992 209 E CA 0.802 57.216 56.400 0.023 0.000 0.804 209 E CB -0.118 29.613 29.700 0.051 0.000 0.741 209 E HN 0.303 nan 8.360 nan 0.000 0.458 210 Q N 0.599 120.407 119.800 0.014 0.000 2.291 210 Q HA -0.073 4.263 4.340 -0.007 0.000 0.205 210 Q C 0.365 176.370 176.000 0.008 0.000 0.970 210 Q CA 0.738 56.547 55.803 0.010 0.000 0.876 210 Q CB 0.064 28.807 28.738 0.008 0.000 0.935 210 Q HN 0.045 nan 8.270 nan 0.000 0.455 211 K N 0.734 121.138 120.400 0.006 0.000 2.180 211 K HA 0.422 4.738 4.320 -0.007 0.000 0.250 211 K C -0.837 175.767 176.600 0.007 0.000 1.135 211 K CA -0.194 56.096 56.287 0.005 0.000 1.037 211 K CB 0.695 33.196 32.500 0.002 0.000 1.624 211 K HN 0.115 nan 8.250 nan 0.000 0.382 212 A N 0.000 122.825 122.820 0.008 0.000 2.254 212 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 212 A CA 0.000 52.043 52.037 0.009 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