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 2vp0_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.712 174.700 0.020 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.381 121.794 120.400 0.022 0.000 2.126 13 K HA 0.438 4.758 4.320 0.001 0.000 0.257 13 K C -0.228 176.430 176.600 0.097 0.000 1.007 13 K CA -0.904 55.416 56.287 0.056 0.000 0.928 13 K CB 0.840 33.383 32.500 0.072 0.000 1.013 13 K HN 0.620 nan 8.250 nan 0.000 0.473 14 Y N 1.090 121.395 120.300 0.009 0.000 2.610 14 Y HA 0.061 4.613 4.550 0.002 0.000 0.332 14 Y C 0.905 176.837 175.900 0.054 0.000 1.201 14 Y CA 1.060 59.175 58.100 0.024 0.000 1.465 14 Y CB 0.215 38.689 38.460 0.023 0.000 1.283 14 Y HN 0.863 nan 8.280 nan 0.000 0.563 15 A N 3.244 125.698 122.820 -0.610 0.000 3.396 15 A HA -0.342 3.979 4.320 0.001 0.000 0.267 15 A C 0.662 178.133 177.584 -0.189 0.000 1.139 15 A CA 1.019 52.777 52.037 -0.465 0.000 1.115 15 A CB -2.536 16.199 19.000 -0.442 0.000 1.133 15 A HN 0.841 nan 8.150 nan 0.000 0.920 16 E N -0.345 119.753 120.200 -0.171 0.000 2.493 16 E HA 0.367 4.718 4.350 0.001 0.000 0.255 16 E C 1.393 177.814 176.600 -0.298 0.000 0.999 16 E CA 1.274 57.463 56.400 -0.353 0.000 0.934 16 E CB -0.247 29.316 29.700 -0.229 0.000 0.940 16 E HN 1.873 nan 8.360 nan 0.000 0.473 17 G N 3.239 111.816 108.800 -0.373 0.000 2.148 17 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 17 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 17 G C 0.733 175.565 174.900 -0.113 0.000 0.981 17 G CA 0.759 45.742 45.100 -0.196 0.000 0.670 17 G HN 0.750 nan 8.290 nan 0.000 0.528 18 T N -3.243 111.247 114.554 -0.107 0.000 3.054 18 T HA 0.462 4.813 4.350 0.001 0.000 0.255 18 T C 0.601 175.289 174.700 -0.019 0.000 1.035 18 T CA 0.410 62.472 62.100 -0.063 0.000 0.941 18 T CB 0.595 69.407 68.868 -0.093 0.000 1.026 18 T HN 0.275 nan 8.240 nan 0.000 0.533 19 Q N 2.553 122.358 119.800 0.009 0.000 2.312 19 Q HA 0.501 4.841 4.340 0.001 0.000 0.263 19 Q C -2.516 173.526 176.000 0.070 0.000 0.995 19 Q CA -2.179 53.658 55.803 0.056 0.000 0.853 19 Q CB 2.145 30.951 28.738 0.113 0.000 1.300 19 Q HN 0.290 nan 8.270 nan 0.000 0.448 20 P HA 0.172 nan 4.420 nan 0.000 0.279 20 P C -0.299 177.090 177.300 0.149 0.000 1.282 20 P CA -0.604 62.565 63.100 0.116 0.000 0.788 20 P CB 0.515 32.283 31.700 0.113 0.000 1.139 21 F N 0.654 120.630 119.950 0.043 0.000 2.604 21 F HA 0.024 4.552 4.527 0.002 0.000 0.393 21 F C 0.018 175.847 175.800 0.048 0.000 1.043 21 F CA 1.269 59.296 58.000 0.045 0.000 1.227 21 F CB 0.002 39.023 39.000 0.035 0.000 1.016 21 F HN 0.093 nan 8.300 nan 0.000 0.556 22 T N 6.186 120.595 114.554 -0.241 0.000 2.848 22 T HA 0.532 4.883 4.350 0.001 0.000 0.285 22 T C -0.882 173.747 174.700 -0.119 0.000 0.995 22 T CA -0.649 61.409 62.100 -0.070 0.000 0.970 22 T CB 1.530 70.393 68.868 -0.008 0.000 0.976 22 T HN 0.322 nan 8.240 nan 0.000 0.441 23 V N 4.649 124.580 119.914 0.029 0.000 2.417 23 V HA 0.499 4.619 4.120 0.001 0.000 0.291 23 V C -0.348 175.786 176.094 0.067 0.000 1.024 23 V CA -0.911 61.422 62.300 0.054 0.000 0.861 23 V CB 1.359 33.244 31.823 0.103 0.000 0.985 23 V HN 0.715 nan 8.190 nan 0.000 0.436 24 L N 5.487 126.766 121.223 0.094 0.000 2.272 24 L HA 0.541 4.882 4.340 0.001 0.000 0.289 24 L C -0.620 176.327 176.870 0.128 0.000 1.032 24 L CA -0.589 54.337 54.840 0.142 0.000 0.810 24 L CB 1.355 43.556 42.059 0.237 0.000 1.205 24 L HN 0.386 nan 8.230 nan 0.000 0.422 25 I N 3.403 124.053 120.570 0.132 0.000 2.301 25 I HA 0.344 4.515 4.170 0.001 0.000 0.292 25 I C 0.337 176.564 176.117 0.184 0.000 1.046 25 I CA -0.105 61.274 61.300 0.133 0.000 1.282 25 I CB 0.688 38.778 38.000 0.150 0.000 1.409 25 I HN 0.619 nan 8.210 nan 0.000 0.484 26 E N 3.693 124.011 120.200 0.196 0.000 2.339 26 E HA 0.875 5.226 4.350 0.001 0.000 0.262 26 E C -0.068 176.745 176.600 0.355 0.000 0.934 26 E CA -0.739 55.840 56.400 0.298 0.000 0.802 26 E CB 2.985 32.832 29.700 0.244 0.000 1.275 26 E HN 0.762 nan 8.360 nan 0.000 0.427 27 G N 1.055 110.123 108.800 0.447 0.000 2.345 27 G HA2 -0.046 3.914 3.960 0.001 0.000 0.310 27 G HA3 -0.046 3.914 3.960 0.001 0.000 0.310 27 G C -0.789 174.139 174.900 0.048 0.000 1.476 27 G CA -1.008 44.289 45.100 0.328 0.000 0.978 27 G HN 0.328 nan 8.290 nan 0.000 0.656 28 N N -0.675 117.916 118.700 -0.183 0.000 2.307 28 N HA 0.148 4.889 4.740 0.001 0.000 0.230 28 N C 1.137 176.713 175.510 0.110 0.000 1.297 28 N CA -0.147 52.808 53.050 -0.159 0.000 0.884 28 N CB 0.125 38.572 38.487 -0.066 0.000 1.115 28 N HN 0.500 nan 8.380 nan 0.000 0.436 29 I N 0.783 121.478 120.570 0.209 0.000 2.741 29 I HA -0.033 4.138 4.170 0.001 0.000 0.288 29 I C 1.558 177.773 176.117 0.163 0.000 1.192 29 I CA 0.673 62.127 61.300 0.257 0.000 1.426 29 I CB -0.309 37.891 38.000 0.332 0.000 1.367 29 I HN 0.750 nan 8.210 nan 0.000 0.563 30 G N 4.136 113.018 108.800 0.137 0.000 2.176 30 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 30 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 30 G C 0.795 175.742 174.900 0.080 0.000 1.024 30 G CA 0.518 45.672 45.100 0.090 0.000 0.755 30 G HN 0.818 nan 8.290 nan 0.000 0.507 31 S N -1.154 114.601 115.700 0.092 0.000 2.528 31 S HA 0.438 4.909 4.470 0.001 0.000 0.219 31 S C 1.946 176.590 174.600 0.072 0.000 0.985 31 S CA 1.131 59.374 58.200 0.072 0.000 0.914 31 S CB 0.486 63.732 63.200 0.076 0.000 0.776 31 S HN 2.315 nan 8.310 nan 0.000 0.526 32 G N 1.497 110.351 108.800 0.090 0.000 2.145 32 G HA2 -0.211 3.750 3.960 0.001 0.000 0.176 32 G HA3 -0.211 3.750 3.960 0.001 0.000 0.176 32 G C 0.580 175.562 174.900 0.137 0.000 1.013 32 G CA 0.187 45.347 45.100 0.100 0.000 0.689 32 G HN 0.460 nan 8.290 nan 0.000 0.506 33 K N -0.413 120.069 120.400 0.135 0.000 2.032 33 K HA -0.098 4.223 4.320 0.001 0.000 0.209 33 K C 2.568 179.270 176.600 0.170 0.000 1.048 33 K CA 1.993 58.378 56.287 0.163 0.000 0.927 33 K CB -0.281 32.313 32.500 0.156 0.000 0.712 33 K HN 0.364 nan 8.250 nan 0.000 0.441 34 T N 0.654 115.274 114.554 0.109 0.000 2.821 34 T HA -0.100 4.251 4.350 0.001 0.000 0.267 34 T C 1.941 176.667 174.700 0.044 0.000 1.046 34 T CA 1.658 63.798 62.100 0.067 0.000 1.139 34 T CB -0.342 68.543 68.868 0.030 0.000 0.871 34 T HN 0.276 nan 8.240 nan 0.000 0.454 35 T N 1.133 115.713 114.554 0.043 0.000 2.684 35 T HA -0.133 4.218 4.350 0.001 0.000 0.267 35 T C 1.616 176.252 174.700 -0.107 0.000 1.036 35 T CA 1.335 63.416 62.100 -0.032 0.000 1.148 35 T CB -0.579 68.303 68.868 0.024 0.000 0.863 35 T HN 0.445 nan 8.240 nan 0.000 0.436 36 Y N 1.472 121.762 120.300 -0.018 0.000 2.128 36 Y HA -0.093 4.457 4.550 0.001 0.000 0.284 36 Y C 2.063 178.096 175.900 0.221 0.000 1.154 36 Y CA 1.181 59.352 58.100 0.118 0.000 1.149 36 Y CB -0.497 38.081 38.460 0.197 0.000 0.976 36 Y HN 0.106 nan 8.280 nan 0.000 0.505 37 L N 0.274 121.646 121.223 0.249 0.000 2.275 37 L HA -0.217 4.124 4.340 0.001 0.000 0.215 37 L C 1.925 178.903 176.870 0.179 0.000 1.119 37 L CA 0.841 55.832 54.840 0.251 0.000 0.790 37 L CB -0.492 41.651 42.059 0.139 0.000 0.919 37 L HN 0.265 nan 8.230 nan 0.000 0.443 38 N N -0.414 118.268 118.700 -0.031 0.000 2.223 38 N HA -0.182 4.559 4.740 0.001 0.000 0.185 38 N C 1.621 177.072 175.510 -0.098 0.000 1.016 38 N CA 1.177 54.169 53.050 -0.095 0.000 0.863 38 N CB -0.286 38.099 38.487 -0.171 0.000 0.983 38 N HN 0.518 nan 8.380 nan 0.000 0.429 39 H N -1.576 117.468 119.070 -0.044 0.000 2.489 39 H HA -0.005 4.552 4.556 0.002 0.000 0.293 39 H C 0.958 176.148 175.328 -0.231 0.000 1.066 39 H CA 0.758 56.684 56.048 -0.203 0.000 1.305 39 H CB -0.101 29.433 29.762 -0.380 0.000 1.386 39 H HN 0.206 nan 8.280 nan 0.000 0.551 40 F N 0.155 120.130 119.950 0.042 0.000 2.789 40 F HA 0.025 4.553 4.527 0.001 0.000 0.300 40 F C 2.145 177.975 175.800 0.051 0.000 1.132 40 F CA 0.290 58.353 58.000 0.105 0.000 1.404 40 F CB 0.300 39.347 39.000 0.078 0.000 1.114 40 F HN 0.081 nan 8.300 nan 0.000 0.584 41 E N 1.692 121.957 120.200 0.109 0.000 2.106 41 E HA -0.194 4.157 4.350 0.001 0.000 0.192 41 E C 2.044 178.601 176.600 -0.072 0.000 0.984 41 E CA 1.234 57.652 56.400 0.030 0.000 0.806 41 E CB -0.199 29.500 29.700 -0.001 0.000 0.750 41 E HN 0.414 nan 8.360 nan 0.000 0.458 42 K N -0.713 119.540 120.400 -0.244 0.000 2.442 42 K HA -0.172 4.149 4.320 0.001 0.000 0.198 42 K C 0.561 176.872 176.600 -0.482 0.000 1.044 42 K CA 1.241 57.278 56.287 -0.418 0.000 0.948 42 K CB -0.277 31.866 32.500 -0.595 0.000 0.762 42 K HN 0.310 nan 8.250 nan 0.000 0.472 43 Y N 0.976 121.308 120.300 0.053 0.000 2.607 43 Y HA 0.266 4.817 4.550 0.001 0.000 0.266 43 Y C 1.363 177.303 175.900 0.067 0.000 1.178 43 Y CA -0.795 57.342 58.100 0.062 0.000 1.226 43 Y CB 0.540 39.051 38.460 0.086 0.000 1.144 43 Y HN -0.076 nan 8.280 nan 0.000 0.528 44 K N 1.204 121.683 120.400 0.131 0.000 2.163 44 K HA -0.274 4.047 4.320 0.001 0.000 0.210 44 K C 1.651 178.305 176.600 0.091 0.000 1.048 44 K CA 1.948 58.290 56.287 0.092 0.000 0.928 44 K CB -0.125 32.402 32.500 0.045 0.000 0.716 44 K HN 0.590 nan 8.250 nan 0.000 0.459 45 N N 0.279 119.039 118.700 0.100 0.000 2.309 45 N HA -0.162 4.579 4.740 0.001 0.000 0.182 45 N C 0.750 176.310 175.510 0.084 0.000 1.018 45 N CA 1.284 54.384 53.050 0.082 0.000 0.876 45 N CB -0.045 38.490 38.487 0.080 0.000 0.972 45 N HN 0.260 nan 8.380 nan 0.000 0.434 46 D N 0.234 120.701 120.400 0.112 0.000 2.422 46 D HA 0.270 4.911 4.640 0.001 0.000 0.218 46 D C 0.424 176.775 176.300 0.085 0.000 1.047 46 D CA 0.141 54.193 54.000 0.086 0.000 0.885 46 D CB 1.280 42.125 40.800 0.075 0.000 1.035 46 D HN 0.246 nan 8.370 nan 0.000 0.502 47 I N 0.834 121.472 120.570 0.113 0.000 2.474 47 I HA 0.192 4.363 4.170 0.001 0.000 0.294 47 I C -0.102 176.061 176.117 0.077 0.000 1.005 47 I CA -0.855 60.505 61.300 0.099 0.000 1.113 47 I CB 2.808 40.889 38.000 0.135 0.000 1.289 47 I HN -0.123 nan 8.210 nan 0.000 0.436 48 C N 7.855 127.189 119.300 0.055 0.000 2.442 48 C HA 0.483 4.943 4.460 0.001 0.000 0.362 48 C C 0.002 175.005 174.990 0.022 0.000 1.242 48 C CA -0.439 58.602 59.018 0.038 0.000 1.741 48 C CB -1.416 26.345 27.740 0.034 0.000 2.378 48 C HN 0.594 nan 8.230 nan 0.000 0.549 49 L N 7.465 128.700 121.223 0.019 0.000 2.298 49 L HA 0.511 4.852 4.340 0.001 0.000 0.284 49 L C -0.429 176.436 176.870 -0.008 0.000 1.013 49 L CA -0.287 54.554 54.840 0.002 0.000 0.824 49 L CB 1.097 43.171 42.059 0.025 0.000 1.221 49 L HN 0.509 nan 8.230 nan 0.000 0.418 50 L N 3.983 125.193 121.223 -0.023 0.000 2.324 50 L HA 0.520 4.860 4.340 0.001 0.000 0.274 50 L C 0.229 177.073 176.870 -0.043 0.000 1.012 50 L CA -0.272 54.545 54.840 -0.038 0.000 0.859 50 L CB 1.533 43.560 42.059 -0.053 0.000 1.224 50 L HN 0.630 nan 8.230 nan 0.000 0.429 51 T N -1.702 112.825 114.554 -0.046 0.000 2.930 51 T HA 0.478 4.828 4.350 0.001 0.000 0.290 51 T C 0.121 174.770 174.700 -0.086 0.000 1.052 51 T CA -0.645 61.429 62.100 -0.043 0.000 1.017 51 T CB 1.926 70.782 68.868 -0.019 0.000 1.137 51 T HN 0.493 nan 8.240 nan 0.000 0.511 52 E N 1.577 121.723 120.200 -0.091 0.000 2.183 52 E HA -0.117 4.234 4.350 0.001 0.000 0.196 52 E C -1.596 174.837 176.600 -0.279 0.000 1.364 52 E CA 0.613 56.925 56.400 -0.147 0.000 0.700 52 E CB -0.677 28.962 29.700 -0.102 0.000 1.106 52 E HN 0.597 nan 8.360 nan 0.000 0.347 53 P HA -0.137 nan 4.420 nan 0.000 0.226 53 P C 1.423 177.937 177.300 -1.311 0.000 1.153 53 P CA 0.732 63.444 63.100 -0.646 0.000 0.777 53 P CB 0.212 31.622 31.700 -0.484 0.000 0.794 54 V N 0.831 120.050 119.914 -1.158 0.000 2.469 54 V HA -0.217 3.903 4.120 0.001 0.000 0.251 54 V C 2.379 178.188 176.094 -0.475 0.000 1.064 54 V CA 2.017 63.747 62.300 -0.950 0.000 1.066 54 V CB -0.845 30.798 31.823 -0.300 0.000 0.667 54 V HN 0.002 nan 8.190 nan 0.000 0.461 55 E N 0.195 120.186 120.200 -0.348 0.000 2.110 55 E HA -0.237 4.114 4.350 0.001 0.000 0.193 55 E C 2.168 178.702 176.600 -0.110 0.000 0.988 55 E CA 1.387 57.689 56.400 -0.164 0.000 0.804 55 E CB -0.289 29.338 29.700 -0.123 0.000 0.745 55 E HN 0.654 nan 8.360 nan 0.000 0.458 56 K N -0.175 120.113 120.400 -0.187 0.000 2.032 56 K HA -0.154 4.167 4.320 0.001 0.000 0.209 56 K C 2.036 178.803 176.600 0.278 0.000 1.048 56 K CA 1.532 57.834 56.287 0.024 0.000 0.927 56 K CB -0.203 32.305 32.500 0.013 0.000 0.712 56 K HN 0.199 nan 8.250 nan 0.000 0.441 57 W N 1.056 122.476 121.300 0.199 0.000 2.467 57 W HA 0.007 4.667 4.660 0.000 0.000 0.275 57 W C 1.535 178.142 176.519 0.147 0.000 1.239 57 W CA 0.398 57.886 57.345 0.237 0.000 1.266 57 W CB -0.660 28.970 29.460 0.285 0.000 1.112 57 W HN 0.073 nan 8.180 nan 0.000 0.576 58 R N 0.205 120.861 120.500 0.261 0.000 2.307 58 R HA -0.042 4.299 4.340 0.001 0.000 0.199 58 R C 0.391 176.731 176.300 0.066 0.000 1.000 58 R CA 0.561 56.744 56.100 0.138 0.000 1.023 58 R CB -0.257 30.093 30.300 0.084 0.000 0.908 58 R HN -0.120 nan 8.270 nan 0.000 0.473 59 N N 0.124 118.863 118.700 0.065 0.000 2.751 59 N HA 0.036 4.777 4.740 0.001 0.000 0.238 59 N C -1.719 173.797 175.510 0.010 0.000 1.351 59 N CA -0.164 52.897 53.050 0.019 0.000 0.751 59 N CB 1.305 39.800 38.487 0.013 0.000 1.342 59 N HN -0.233 nan 8.380 nan 0.000 0.540 60 V N 3.619 123.501 119.914 -0.053 0.000 2.258 60 V HA 0.301 4.422 4.120 0.001 0.000 0.258 60 V C 0.586 176.631 176.094 -0.081 0.000 1.121 60 V CA -0.655 61.566 62.300 -0.133 0.000 0.942 60 V CB -0.121 31.466 31.823 -0.393 0.000 1.170 60 V HN 0.621 nan 8.190 nan 0.000 0.487 61 N N 4.181 122.864 118.700 -0.029 0.000 2.716 61 N HA -0.241 4.500 4.740 0.001 0.000 0.250 61 N C 1.243 176.739 175.510 -0.024 0.000 1.033 61 N CA 1.353 54.393 53.050 -0.017 0.000 0.727 61 N CB -0.832 37.647 38.487 -0.013 0.000 0.950 61 N HN 1.230 nan 8.380 nan 0.000 0.541 62 G N -2.953 105.832 108.800 -0.026 0.000 2.232 62 G HA2 -0.289 3.672 3.960 0.001 0.000 0.226 62 G HA3 -0.289 3.672 3.960 0.001 0.000 0.226 62 G C -0.034 174.839 174.900 -0.044 0.000 0.996 62 G CA 0.129 45.212 45.100 -0.028 0.000 0.626 62 G HN 0.400 nan 8.290 nan 0.000 0.509 63 V N 1.916 121.794 119.914 -0.061 0.000 2.407 63 V HA 0.511 4.632 4.120 0.001 0.000 0.278 63 V C 0.245 176.283 176.094 -0.093 0.000 1.037 63 V CA -0.849 61.396 62.300 -0.093 0.000 0.900 63 V CB 1.653 33.415 31.823 -0.103 0.000 0.983 63 V HN 0.335 nan 8.190 nan 0.000 0.459 64 N N 4.713 123.349 118.700 -0.107 0.000 2.602 64 N HA 0.249 4.990 4.740 0.001 0.000 0.238 64 N C 0.810 176.251 175.510 -0.116 0.000 1.084 64 N CA -0.042 52.966 53.050 -0.070 0.000 0.952 64 N CB 0.740 39.193 38.487 -0.056 0.000 1.244 64 N HN 0.682 nan 8.380 nan 0.000 0.512 65 L N 2.039 123.244 121.223 -0.030 0.000 2.141 65 L HA -0.150 4.190 4.340 0.001 0.000 0.209 65 L C 1.944 178.829 176.870 0.024 0.000 1.094 65 L CA 0.554 55.406 54.840 0.021 0.000 0.763 65 L CB -0.186 42.002 42.059 0.215 0.000 0.908 65 L HN 0.422 nan 8.230 nan 0.000 0.437 66 L N 0.282 121.565 121.223 0.101 0.000 1.994 66 L HA -0.239 4.102 4.340 0.001 0.000 0.208 66 L C 2.486 179.263 176.870 -0.154 0.000 1.071 66 L CA 1.834 56.605 54.840 -0.116 0.000 0.745 66 L CB -0.478 41.700 42.059 0.199 0.000 0.892 66 L HN 0.224 nan 8.230 nan 0.000 0.431 67 E N -0.604 119.565 120.200 -0.052 0.000 2.049 67 E HA -0.273 4.078 4.350 0.001 0.000 0.198 67 E C 2.259 178.764 176.600 -0.158 0.000 1.007 67 E CA 2.034 58.399 56.400 -0.058 0.000 0.809 67 E CB -0.297 29.356 29.700 -0.078 0.000 0.749 67 E HN 0.543 nan 8.360 nan 0.000 0.450 68 L N 0.481 121.512 121.223 -0.320 0.000 2.083 68 L HA -0.216 4.125 4.340 0.001 0.000 0.209 68 L C 2.785 179.469 176.870 -0.310 0.000 1.083 68 L CA 0.923 55.439 54.840 -0.540 0.000 0.752 68 L CB -0.437 40.884 42.059 -1.230 0.000 0.899 68 L HN 0.400 nan 8.230 nan 0.000 0.433 69 M N -0.674 118.764 119.600 -0.271 0.000 2.067 69 M HA -0.269 4.212 4.480 0.001 0.000 0.260 69 M C 2.334 178.491 176.300 -0.238 0.000 1.069 69 M CA 2.107 57.250 55.300 -0.261 0.000 1.117 69 M CB -0.615 31.547 32.600 -0.730 0.000 1.334 69 M HN 0.173 nan 8.290 nan 0.000 0.407 70 Y N 0.303 120.486 120.300 -0.195 0.000 2.293 70 Y HA -0.182 4.369 4.550 0.001 0.000 0.291 70 Y C 2.444 178.287 175.900 -0.095 0.000 1.137 70 Y CA 1.201 59.212 58.100 -0.148 0.000 1.202 70 Y CB -0.101 38.273 38.460 -0.143 0.000 0.990 70 Y HN 0.287 nan 8.280 nan 0.000 0.537 71 K N -0.790 119.645 120.400 0.059 0.000 2.155 71 K HA -0.123 4.198 4.320 0.001 0.000 0.203 71 K C 0.050 176.680 176.600 0.049 0.000 1.052 71 K CA 1.348 57.652 56.287 0.028 0.000 0.948 71 K CB 0.188 32.675 32.500 -0.021 0.000 0.728 71 K HN 0.013 nan 8.250 nan 0.000 0.448 72 D N -0.894 119.552 120.400 0.076 0.000 2.846 72 D HA 0.098 4.738 4.640 0.001 0.000 0.279 72 D C -2.170 174.233 176.300 0.170 0.000 1.222 72 D CA -1.733 52.354 54.000 0.145 0.000 0.769 72 D CB 0.941 41.882 40.800 0.235 0.000 1.299 72 D HN -0.159 nan 8.370 nan 0.000 0.537 73 P HA -0.166 nan 4.420 nan 0.000 0.218 73 P C 1.111 178.458 177.300 0.078 0.000 1.148 73 P CA 0.836 63.976 63.100 0.067 0.000 0.822 73 P CB 0.451 32.168 31.700 0.029 0.000 0.784 74 K N -0.099 120.340 120.400 0.065 0.000 2.280 74 K HA -0.118 4.203 4.320 0.001 0.000 0.202 74 K C 2.247 178.851 176.600 0.007 0.000 1.047 74 K CA 1.027 57.338 56.287 0.039 0.000 0.942 74 K CB -0.055 32.464 32.500 0.032 0.000 0.739 74 K HN 0.192 nan 8.250 nan 0.000 0.457 75 K N -0.698 119.704 120.400 0.005 0.000 2.262 75 K HA -0.013 4.308 4.320 0.001 0.000 0.200 75 K C 1.062 177.502 176.600 -0.266 0.000 1.058 75 K CA 0.229 56.427 56.287 -0.150 0.000 0.974 75 K CB 0.234 32.633 32.500 -0.168 0.000 0.910 75 K HN 0.074 nan 8.250 nan 0.000 0.484 76 W N 0.386 121.683 121.300 -0.005 0.000 3.107 76 W HA 0.324 4.982 4.660 -0.003 0.000 0.293 76 W C 1.766 178.298 176.519 0.021 0.000 1.239 76 W CA 0.177 57.521 57.345 -0.002 0.000 1.653 76 W CB 0.512 29.957 29.460 -0.026 0.000 1.068 76 W HN 0.140 nan 8.180 nan 0.000 0.615 77 A N 0.242 123.173 122.820 0.184 0.000 1.940 77 A HA -0.227 4.094 4.320 0.001 0.000 0.219 77 A C 2.044 179.735 177.584 0.179 0.000 1.176 77 A CA 1.460 53.596 52.037 0.165 0.000 0.631 77 A CB -0.545 18.525 19.000 0.117 0.000 0.814 77 A HN 0.141 nan 8.150 nan 0.000 0.446 78 M N -0.223 119.435 119.600 0.096 0.000 2.059 78 M HA -0.069 4.411 4.480 0.001 0.000 0.259 78 M C -0.621 175.693 176.300 0.024 0.000 1.072 78 M CA 1.819 57.144 55.300 0.042 0.000 1.117 78 M CB -1.801 30.794 32.600 -0.009 0.000 1.320 78 M HN 0.209 nan 8.290 nan 0.000 0.408 79 P HA -0.193 nan 4.420 nan 0.000 0.216 79 P C 1.698 179.065 177.300 0.111 0.000 1.150 79 P CA 1.395 64.525 63.100 0.051 0.000 0.837 79 P CB -0.551 31.192 31.700 0.072 0.000 0.786 80 F N 1.400 121.379 119.950 0.049 0.000 2.102 80 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 80 F C 2.295 178.005 175.800 -0.150 0.000 1.105 80 F CA 1.649 59.633 58.000 -0.027 0.000 1.239 80 F CB -0.804 38.169 39.000 -0.045 0.000 0.991 80 F HN -0.228 nan 8.300 nan 0.000 0.474 81 Q N 0.051 119.744 119.800 -0.178 0.000 2.124 81 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 81 Q C 2.577 178.368 176.000 -0.348 0.000 0.977 81 Q CA 1.535 57.147 55.803 -0.318 0.000 0.850 81 Q CB -1.064 27.649 28.738 -0.042 0.000 0.901 81 Q HN 0.500 nan 8.270 nan 0.000 0.429 82 S N -0.292 115.253 115.700 -0.258 0.000 2.368 82 S HA -0.184 4.287 4.470 0.001 0.000 0.225 82 S C 1.864 176.268 174.600 -0.327 0.000 1.030 82 S CA 0.931 58.940 58.200 -0.319 0.000 0.999 82 S CB -0.246 62.797 63.200 -0.260 0.000 0.844 82 S HN 0.463 nan 8.310 nan 0.000 0.459 83 Y N 1.807 121.866 120.300 -0.401 0.000 2.263 83 Y HA 0.002 4.554 4.550 0.003 0.000 0.292 83 Y C 2.186 177.782 175.900 -0.505 0.000 1.130 83 Y CA 1.270 59.144 58.100 -0.377 0.000 1.179 83 Y CB -0.489 37.804 38.460 -0.279 0.000 0.998 83 Y HN 0.121 nan 8.280 nan 0.000 0.532 84 V N -0.519 118.879 119.914 -0.860 0.000 2.287 84 V HA -0.367 3.754 4.120 0.001 0.000 0.248 84 V C 2.279 178.051 176.094 -0.537 0.000 1.053 84 V CA 2.484 64.169 62.300 -1.025 0.000 1.027 84 V CB -1.215 29.807 31.823 -1.336 0.000 0.646 84 V HN 0.440 nan 8.190 nan 0.000 0.447 85 T N 0.511 114.804 114.554 -0.436 0.000 2.665 85 T HA -0.237 4.114 4.350 0.001 0.000 0.268 85 T C 1.896 176.425 174.700 -0.285 0.000 1.035 85 T CA 2.046 63.979 62.100 -0.279 0.000 1.151 85 T CB -0.431 68.255 68.868 -0.303 0.000 0.862 85 T HN 0.303 nan 8.240 nan 0.000 0.438 86 L N 1.698 122.690 121.223 -0.383 0.000 1.989 86 L HA -0.147 4.194 4.340 0.001 0.000 0.211 86 L C 2.744 179.433 176.870 -0.301 0.000 1.071 86 L CA 2.610 57.239 54.840 -0.351 0.000 0.749 86 L CB -1.484 40.335 42.059 -0.400 0.000 0.890 86 L HN 0.492 nan 8.230 nan 0.000 0.431 87 T N -3.917 110.404 114.554 -0.389 0.000 2.821 87 T HA -0.177 4.174 4.350 0.001 0.000 0.267 87 T C 1.914 176.542 174.700 -0.121 0.000 1.046 87 T CA 1.352 63.312 62.100 -0.234 0.000 1.139 87 T CB -0.398 68.399 68.868 -0.120 0.000 0.871 87 T HN 0.214 nan 8.240 nan 0.000 0.454 88 M N 0.667 120.200 119.600 -0.112 0.000 2.086 88 M HA 0.089 4.570 4.480 0.001 0.000 0.261 88 M C 2.297 178.539 176.300 -0.097 0.000 1.067 88 M CA 1.027 56.245 55.300 -0.136 0.000 1.116 88 M CB -1.522 31.027 32.600 -0.085 0.000 1.348 88 M HN 0.262 nan 8.290 nan 0.000 0.407 89 L N 0.601 121.815 121.223 -0.016 0.000 2.042 89 L HA -0.220 4.120 4.340 0.001 0.000 0.210 89 L C 2.525 179.422 176.870 0.046 0.000 1.076 89 L CA 1.875 56.745 54.840 0.050 0.000 0.749 89 L CB -1.128 40.928 42.059 -0.007 0.000 0.893 89 L HN 0.425 nan 8.230 nan 0.000 0.432 90 Q N -1.743 118.046 119.800 -0.018 0.000 2.096 90 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 90 Q C 2.300 178.298 176.000 -0.004 0.000 0.982 90 Q CA 1.908 57.711 55.803 -0.001 0.000 0.850 90 Q CB -0.196 28.518 28.738 -0.040 0.000 0.901 90 Q HN 0.439 nan 8.270 nan 0.000 0.422 91 S N -0.490 115.170 115.700 -0.068 0.000 2.377 91 S HA -0.094 4.377 4.470 0.001 0.000 0.223 91 S C 1.661 176.211 174.600 -0.084 0.000 1.030 91 S CA 0.514 58.653 58.200 -0.101 0.000 0.970 91 S CB -0.173 62.922 63.200 -0.174 0.000 0.830 91 S HN 0.414 nan 8.310 nan 0.000 0.473 92 H N 1.398 120.455 119.070 -0.022 0.000 2.387 92 H HA -0.062 4.494 4.556 0.001 0.000 0.299 92 H C 2.399 177.720 175.328 -0.012 0.000 1.099 92 H CA 1.878 57.910 56.048 -0.027 0.000 1.315 92 H CB -0.581 29.141 29.762 -0.067 0.000 1.380 92 H HN 0.558 nan 8.280 nan 0.000 0.513 93 T N -2.223 112.405 114.554 0.124 0.000 3.069 93 T HA 0.464 4.815 4.350 0.001 0.000 0.252 93 T C 0.946 175.663 174.700 0.028 0.000 1.053 93 T CA 0.158 62.297 62.100 0.064 0.000 0.964 93 T CB -0.012 68.937 68.868 0.135 0.000 1.005 93 T HN 0.336 nan 8.240 nan 0.000 0.532 94 A N 3.336 126.179 122.820 0.038 0.000 2.548 94 A HA 0.477 4.798 4.320 0.001 0.000 0.247 94 A C -2.350 175.241 177.584 0.013 0.000 1.067 94 A CA -1.074 50.979 52.037 0.027 0.000 0.757 94 A CB -0.337 18.672 19.000 0.015 0.000 0.996 94 A HN 0.294 nan 8.150 nan 0.000 0.504 95 P HA 0.273 nan 4.420 nan 0.000 0.268 95 P C -0.094 177.214 177.300 0.013 0.000 1.204 95 P CA 0.360 63.461 63.100 0.002 0.000 0.768 95 P CB 0.962 32.666 31.700 0.006 0.000 0.842 96 T N 1.343 115.905 114.554 0.015 0.000 2.894 96 T HA 0.274 4.625 4.350 0.001 0.000 0.309 96 T C 0.631 175.344 174.700 0.022 0.000 1.208 96 T CA -0.713 61.400 62.100 0.021 0.000 1.016 96 T CB 0.552 69.437 68.868 0.028 0.000 1.192 96 T HN 0.384 nan 8.240 nan 0.000 0.491 97 N N 2.205 120.919 118.700 0.024 0.000 2.336 97 N HA 0.100 4.841 4.740 0.001 0.000 0.189 97 N C 0.042 175.570 175.510 0.029 0.000 1.113 97 N CA -0.235 52.829 53.050 0.023 0.000 0.858 97 N CB 0.329 38.829 38.487 0.020 0.000 0.970 97 N HN 0.455 nan 8.380 nan 0.000 0.471 98 K N 0.765 121.186 120.400 0.036 0.000 2.087 98 K HA 0.282 4.602 4.320 0.001 0.000 0.255 98 K C 0.694 177.324 176.600 0.051 0.000 0.988 98 K CA -0.528 55.784 56.287 0.042 0.000 0.915 98 K CB 1.700 34.228 32.500 0.048 0.000 1.043 98 K HN -0.118 nan 8.250 nan 0.000 0.457 99 K N 0.586 121.017 120.400 0.050 0.000 2.418 99 K HA 0.022 4.342 4.320 0.001 0.000 0.195 99 K C -0.094 176.561 176.600 0.091 0.000 1.035 99 K CA 0.395 56.717 56.287 0.058 0.000 1.003 99 K CB 0.097 32.616 32.500 0.031 0.000 0.793 99 K HN 0.226 nan 8.250 nan 0.000 0.494 100 L N 0.630 121.906 121.223 0.090 0.000 2.436 100 L HA 0.314 4.655 4.340 0.001 0.000 0.268 100 L C -1.511 175.417 176.870 0.097 0.000 0.974 100 L CA -0.502 54.411 54.840 0.122 0.000 0.826 100 L CB 1.827 43.944 42.059 0.097 0.000 1.291 100 L HN -0.254 nan 8.230 nan 0.000 0.406 101 K N 5.575 126.039 120.400 0.107 0.000 2.345 101 K HA 0.691 5.012 4.320 0.001 0.000 0.255 101 K C -1.671 174.954 176.600 0.042 0.000 0.934 101 K CA -0.542 55.783 56.287 0.062 0.000 0.801 101 K CB 1.301 33.837 32.500 0.058 0.000 1.137 101 K HN 0.671 nan 8.250 nan 0.000 0.424 102 I N 4.709 125.273 120.570 -0.010 0.000 2.466 102 I HA 0.363 4.534 4.170 0.001 0.000 0.289 102 I C -0.535 175.563 176.117 -0.032 0.000 1.026 102 I CA -0.780 60.490 61.300 -0.050 0.000 1.078 102 I CB 2.007 39.881 38.000 -0.209 0.000 1.249 102 I HN 0.507 nan 8.210 nan 0.000 0.429 103 M N 4.850 124.449 119.600 -0.002 0.000 2.383 103 M HA 0.324 4.805 4.480 0.001 0.000 0.325 103 M C -0.318 176.001 176.300 0.032 0.000 1.092 103 M CA -0.548 54.748 55.300 -0.006 0.000 0.961 103 M CB 2.392 34.973 32.600 -0.033 0.000 1.672 103 M HN 0.512 nan 8.290 nan 0.000 0.438 104 E N 4.373 124.588 120.200 0.025 0.000 2.257 104 E HA 0.219 4.570 4.350 0.001 0.000 0.278 104 E C -0.520 176.128 176.600 0.081 0.000 1.049 104 E CA -0.161 56.280 56.400 0.067 0.000 0.876 104 E CB 0.539 30.267 29.700 0.047 0.000 1.035 104 E HN 0.472 nan 8.360 nan 0.000 0.419 105 R N 1.037 121.632 120.500 0.159 0.000 3.967 105 R HA -0.165 4.176 4.340 0.001 0.000 0.450 105 R C -1.012 175.389 176.300 0.167 0.000 0.241 105 R CA 0.934 57.160 56.100 0.210 0.000 1.421 105 R CB -1.898 28.535 30.300 0.221 0.000 1.115 105 R HN 0.936 nan 8.270 nan 0.000 0.508 106 S N -1.844 113.972 115.700 0.194 0.000 2.611 106 S HA 0.462 4.933 4.470 0.001 0.000 0.268 106 S C 0.750 175.399 174.600 0.082 0.000 1.156 106 S CA -0.375 57.962 58.200 0.228 0.000 0.817 106 S CB 1.352 64.835 63.200 0.471 0.000 1.122 106 S HN 0.707 nan 8.310 nan 0.000 0.466 107 I N 0.325 120.905 120.570 0.018 0.000 2.454 107 I HA -0.074 4.097 4.170 0.001 0.000 0.254 107 I C 1.354 177.106 176.117 -0.610 0.000 1.156 107 I CA 1.409 62.502 61.300 -0.345 0.000 1.433 107 I CB -0.225 37.498 38.000 -0.461 0.000 1.082 107 I HN 0.701 nan 8.210 nan 0.000 0.432 108 F N 0.409 120.179 119.950 -0.300 0.000 2.206 108 F HA -0.176 4.352 4.527 0.002 0.000 0.298 108 F C 2.833 178.074 175.800 -0.931 0.000 1.090 108 F CA 1.142 58.722 58.000 -0.699 0.000 1.323 108 F CB -0.740 38.037 39.000 -0.372 0.000 1.028 108 F HN 0.141 nan 8.300 nan 0.000 0.492 109 S N 0.462 115.938 115.700 -0.373 0.000 2.406 109 S HA -0.036 4.435 4.470 0.001 0.000 0.228 109 S C 2.212 176.795 174.600 -0.029 0.000 1.020 109 S CA 0.528 58.578 58.200 -0.249 0.000 0.965 109 S CB -0.869 62.472 63.200 0.236 0.000 0.798 109 S HN 0.259 nan 8.310 nan 0.000 0.488 110 A N 2.732 125.519 122.820 -0.054 0.000 1.883 110 A HA -0.127 4.194 4.320 0.001 0.000 0.217 110 A C 2.330 179.854 177.584 -0.100 0.000 1.186 110 A CA 1.765 53.788 52.037 -0.024 0.000 0.624 110 A CB -0.775 18.145 19.000 -0.133 0.000 0.822 110 A HN 0.578 nan 8.150 nan 0.000 0.444 111 R N -1.736 118.479 120.500 -0.475 0.000 2.061 111 R HA -0.108 4.233 4.340 0.001 0.000 0.230 111 R C 2.023 178.072 176.300 -0.419 0.000 1.140 111 R CA 1.881 57.548 56.100 -0.722 0.000 0.940 111 R CB -0.454 28.908 30.300 -1.563 0.000 0.839 111 R HN 0.636 nan 8.270 nan 0.000 0.429 112 Y N -0.908 119.154 120.300 -0.397 0.000 2.395 112 Y HA -0.107 4.444 4.550 0.002 0.000 0.293 112 Y C 2.304 178.050 175.900 -0.256 0.000 1.123 112 Y CA 0.152 58.029 58.100 -0.372 0.000 1.227 112 Y CB 0.272 38.339 38.460 -0.655 0.000 1.012 112 Y HN 0.213 nan 8.280 nan 0.000 0.552 113 C N -1.610 117.615 119.300 -0.125 0.000 2.742 113 C HA 0.083 4.544 4.460 0.001 0.000 0.284 113 C C 2.294 177.197 174.990 -0.145 0.000 1.481 113 C CA -0.178 58.731 59.018 -0.182 0.000 1.809 113 C CB -1.126 26.390 27.740 -0.372 0.000 1.991 113 C HN 0.363 nan 8.230 nan 0.000 0.660 114 F N 1.512 121.474 119.950 0.021 0.000 2.084 114 F HA -0.112 4.416 4.527 0.002 0.000 0.296 114 F C 2.477 178.342 175.800 0.109 0.000 1.111 114 F CA 1.588 59.643 58.000 0.091 0.000 1.224 114 F CB -1.047 38.023 39.000 0.116 0.000 0.991 114 F HN -0.055 nan 8.300 nan 0.000 0.471 115 V N 0.029 120.105 119.914 0.270 0.000 2.295 115 V HA -0.293 3.828 4.120 0.001 0.000 0.246 115 V C 2.355 178.593 176.094 0.241 0.000 1.049 115 V CA 2.211 64.663 62.300 0.254 0.000 1.024 115 V CB -0.566 31.413 31.823 0.259 0.000 0.648 115 V HN 0.269 nan 8.190 nan 0.000 0.447 116 E N 1.009 121.315 120.200 0.177 0.000 2.077 116 E HA -0.249 4.102 4.350 0.001 0.000 0.193 116 E C 1.957 178.592 176.600 0.058 0.000 0.989 116 E CA 1.921 58.392 56.400 0.118 0.000 0.800 116 E CB -0.532 29.222 29.700 0.090 0.000 0.746 116 E HN 0.580 nan 8.360 nan 0.000 0.452 117 N N -0.584 118.149 118.700 0.056 0.000 2.166 117 N HA -0.104 4.637 4.740 0.001 0.000 0.186 117 N C 1.654 177.237 175.510 0.123 0.000 1.019 117 N CA 1.593 54.676 53.050 0.055 0.000 0.856 117 N CB -0.105 38.376 38.487 -0.011 0.000 0.993 117 N HN 0.264 nan 8.380 nan 0.000 0.426 118 M N -0.578 119.125 119.600 0.171 0.000 2.319 118 M HA -0.017 4.464 4.480 0.001 0.000 0.265 118 M C 2.185 178.552 176.300 0.112 0.000 1.068 118 M CA 0.710 56.118 55.300 0.180 0.000 1.118 118 M CB -0.047 32.684 32.600 0.219 0.000 1.395 118 M HN 0.121 nan 8.290 nan 0.000 0.435 119 R N 0.820 121.362 120.500 0.070 0.000 2.073 119 R HA -0.128 4.212 4.340 0.001 0.000 0.234 119 R C 2.170 178.438 176.300 -0.054 0.000 1.134 119 R CA 1.671 57.739 56.100 -0.053 0.000 0.952 119 R CB -0.036 30.076 30.300 -0.314 0.000 0.850 119 R HN 0.305 nan 8.270 nan 0.000 0.433 120 R N 0.534 121.016 120.500 -0.031 0.000 2.073 120 R HA -0.121 4.220 4.340 0.001 0.000 0.234 120 R C 1.965 178.278 176.300 0.022 0.000 1.134 120 R CA 1.895 57.987 56.100 -0.014 0.000 0.952 120 R CB -0.566 29.733 30.300 -0.001 0.000 0.850 120 R HN 0.605 nan 8.270 nan 0.000 0.433 121 N N -0.378 118.359 118.700 0.061 0.000 2.461 121 N HA -0.026 4.715 4.740 0.001 0.000 0.188 121 N C 0.868 176.414 175.510 0.060 0.000 1.134 121 N CA 0.619 53.715 53.050 0.076 0.000 0.878 121 N CB 0.582 39.145 38.487 0.127 0.000 0.972 121 N HN 0.296 nan 8.380 nan 0.000 0.456 122 G N 0.223 109.051 108.800 0.046 0.000 2.176 122 G HA2 -0.339 3.622 3.960 0.001 0.000 0.253 122 G HA3 -0.339 3.622 3.960 0.001 0.000 0.253 122 G C 0.950 175.880 174.900 0.050 0.000 0.979 122 G CA 0.417 45.540 45.100 0.037 0.000 0.641 122 G HN 0.387 nan 8.290 nan 0.000 0.530 123 S N -0.437 115.304 115.700 0.068 0.000 2.383 123 S HA 0.032 4.502 4.470 0.001 0.000 0.229 123 S C 1.109 175.755 174.600 0.076 0.000 1.030 123 S CA 1.078 59.322 58.200 0.074 0.000 1.002 123 S CB -0.061 63.195 63.200 0.094 0.000 0.829 123 S HN 0.532 nan 8.310 nan 0.000 0.467 124 L N 2.597 123.873 121.223 0.089 0.000 2.277 124 L HA 0.312 4.653 4.340 0.001 0.000 0.284 124 L C 0.097 177.018 176.870 0.084 0.000 1.028 124 L CA -0.599 54.302 54.840 0.102 0.000 0.835 124 L CB 0.976 43.131 42.059 0.161 0.000 1.215 124 L HN 0.079 nan 8.230 nan 0.000 0.425 125 E N 1.732 121.972 120.200 0.066 0.000 2.425 125 E HA -0.106 4.245 4.350 0.001 0.000 0.258 125 E C 0.516 177.171 176.600 0.092 0.000 1.151 125 E CA -0.106 56.327 56.400 0.055 0.000 0.958 125 E CB 0.906 30.629 29.700 0.037 0.000 0.968 125 E HN 0.463 nan 8.360 nan 0.000 0.451 126 Q N 1.760 121.607 119.800 0.079 0.000 2.062 126 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 126 Q C 1.978 178.069 176.000 0.152 0.000 0.996 126 Q CA 2.441 58.319 55.803 0.124 0.000 0.859 126 Q CB -0.883 27.903 28.738 0.081 0.000 0.920 126 Q HN 0.795 nan 8.270 nan 0.000 0.415 127 G N -0.269 108.583 108.800 0.087 0.000 2.469 127 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 127 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 127 G C 1.326 176.262 174.900 0.061 0.000 1.136 127 G CA 1.220 46.355 45.100 0.059 0.000 0.759 127 G HN 0.406 nan 8.290 nan 0.000 0.562 128 M N -1.204 118.442 119.600 0.077 0.000 2.200 128 M HA 0.089 4.570 4.480 0.001 0.000 0.265 128 M C 2.305 178.668 176.300 0.105 0.000 1.066 128 M CA 0.915 56.257 55.300 0.070 0.000 1.127 128 M CB -0.240 32.399 32.600 0.065 0.000 1.379 128 M HN 0.322 nan 8.290 nan 0.000 0.420 129 Y N 1.578 121.901 120.300 0.037 0.000 2.163 129 Y HA -0.214 4.337 4.550 0.001 0.000 0.288 129 Y C 2.017 177.952 175.900 0.059 0.000 1.136 129 Y CA 1.745 59.879 58.100 0.056 0.000 1.147 129 Y CB -0.394 38.100 38.460 0.057 0.000 0.987 129 Y HN 0.213 nan 8.280 nan 0.000 0.509 130 N N -0.404 118.289 118.700 -0.012 0.000 2.104 130 N HA -0.163 4.578 4.740 0.001 0.000 0.190 130 N C 1.783 177.225 175.510 -0.115 0.000 1.024 130 N CA 2.100 55.092 53.050 -0.096 0.000 0.853 130 N CB -0.880 37.621 38.487 0.024 0.000 1.008 130 N HN 0.400 nan 8.380 nan 0.000 0.424 131 T N 1.589 116.112 114.554 -0.052 0.000 2.708 131 T HA -0.024 4.327 4.350 0.001 0.000 0.266 131 T C 2.108 176.814 174.700 0.011 0.000 1.037 131 T CA 0.757 62.848 62.100 -0.014 0.000 1.146 131 T CB -0.340 68.546 68.868 0.030 0.000 0.865 131 T HN 0.133 nan 8.240 nan 0.000 0.435 132 L N 0.703 121.885 121.223 -0.068 0.000 2.046 132 L HA -0.091 4.250 4.340 0.001 0.000 0.208 132 L C 2.948 179.666 176.870 -0.253 0.000 1.077 132 L CA 1.153 55.881 54.840 -0.186 0.000 0.747 132 L CB -0.480 41.487 42.059 -0.154 0.000 0.896 132 L HN 0.156 nan 8.230 nan 0.000 0.432 133 E N -0.079 119.996 120.200 -0.209 0.000 2.072 133 E HA -0.183 4.168 4.350 0.001 0.000 0.191 133 E C 2.162 178.747 176.600 -0.025 0.000 0.985 133 E CA 0.877 57.218 56.400 -0.099 0.000 0.801 133 E CB -0.074 29.421 29.700 -0.343 0.000 0.750 133 E HN 0.404 nan 8.360 nan 0.000 0.452 134 E N -0.188 119.964 120.200 -0.080 0.000 2.110 134 E HA -0.183 4.168 4.350 0.001 0.000 0.193 134 E C 1.944 178.494 176.600 -0.082 0.000 0.988 134 E CA 0.626 56.971 56.400 -0.091 0.000 0.804 134 E CB -0.450 29.151 29.700 -0.166 0.000 0.745 134 E HN 0.400 nan 8.360 nan 0.000 0.458 135 W N 0.290 121.493 121.300 -0.162 0.000 2.355 135 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 135 W C 2.213 178.664 176.519 -0.113 0.000 1.206 135 W CA 1.082 58.326 57.345 -0.168 0.000 1.284 135 W CB -0.658 28.604 29.460 -0.329 0.000 1.145 135 W HN 0.175 nan 8.180 nan 0.000 0.502 136 Y N 0.290 120.696 120.300 0.178 0.000 2.207 136 Y HA -0.286 4.265 4.550 0.002 0.000 0.287 136 Y C 2.365 178.291 175.900 0.045 0.000 1.156 136 Y CA 1.346 59.474 58.100 0.046 0.000 1.182 136 Y CB -0.434 37.992 38.460 -0.058 0.000 0.979 136 Y HN -0.117 nan 8.280 nan 0.000 0.521 137 K N -0.686 119.832 120.400 0.195 0.000 2.057 137 K HA -0.179 4.141 4.320 0.001 0.000 0.206 137 K C 1.908 178.578 176.600 0.118 0.000 1.050 137 K CA 1.492 57.853 56.287 0.125 0.000 0.935 137 K CB -0.454 32.095 32.500 0.083 0.000 0.715 137 K HN 0.228 nan 8.250 nan 0.000 0.439 138 F N 2.120 122.060 119.950 -0.017 0.000 2.146 138 F HA -0.114 4.414 4.527 0.002 0.000 0.298 138 F C 1.890 177.711 175.800 0.036 0.000 1.096 138 F CA 1.058 59.032 58.000 -0.043 0.000 1.275 138 F CB -0.184 38.707 39.000 -0.182 0.000 1.008 138 F HN -0.126 nan 8.300 nan 0.000 0.480 139 I N 0.328 120.936 120.570 0.064 0.000 2.208 139 I HA -0.316 3.855 4.170 0.001 0.000 0.245 139 I C 2.487 178.555 176.117 -0.082 0.000 1.097 139 I CA 1.887 63.185 61.300 -0.004 0.000 1.363 139 I CB -0.624 37.459 38.000 0.138 0.000 1.051 139 I HN 0.230 nan 8.210 nan 0.000 0.413 140 E N 0.968 121.154 120.200 -0.024 0.000 2.118 140 E HA -0.294 4.057 4.350 0.001 0.000 0.195 140 E C 1.984 178.547 176.600 -0.060 0.000 0.992 140 E CA 1.688 58.077 56.400 -0.018 0.000 0.804 140 E CB 0.056 29.776 29.700 0.034 0.000 0.741 140 E HN 0.671 nan 8.360 nan 0.000 0.458 141 E N -0.536 119.587 120.200 -0.128 0.000 2.299 141 E HA -0.067 4.284 4.350 0.001 0.000 0.193 141 E C 1.742 178.217 176.600 -0.207 0.000 0.998 141 E CA 1.140 57.457 56.400 -0.139 0.000 0.851 141 E CB 0.218 29.853 29.700 -0.109 0.000 0.795 141 E HN 0.168 nan 8.360 nan 0.000 0.492 142 S N 0.005 115.494 115.700 -0.351 0.000 2.524 142 S HA 0.285 4.755 4.470 0.001 0.000 0.222 142 S C 0.652 175.183 174.600 -0.116 0.000 1.040 142 S CA -0.542 57.447 58.200 -0.351 0.000 0.915 142 S CB 0.093 62.789 63.200 -0.840 0.000 0.831 142 S HN 0.169 nan 8.310 nan 0.000 0.492 143 I N 2.265 122.795 120.570 -0.068 0.000 2.466 143 I HA 0.351 4.521 4.170 0.001 0.000 0.289 143 I C -0.819 175.330 176.117 0.054 0.000 1.026 143 I CA -0.882 60.456 61.300 0.064 0.000 1.078 143 I CB 1.882 39.932 38.000 0.084 0.000 1.249 143 I HN 0.218 nan 8.210 nan 0.000 0.429 144 H N 6.115 125.185 119.070 -0.001 0.000 2.819 144 H HA 0.375 4.931 4.556 0.001 0.000 0.303 144 H C -1.161 174.144 175.328 -0.038 0.000 1.058 144 H CA -0.051 55.981 56.048 -0.026 0.000 1.471 144 H CB 0.869 30.607 29.762 -0.040 0.000 1.480 144 H HN 0.244 nan 8.280 nan 0.000 0.517 145 V N 6.501 126.082 119.914 -0.555 0.000 2.293 145 V HA 0.097 4.218 4.120 0.001 0.000 0.275 145 V C 0.037 175.799 176.094 -0.554 0.000 1.021 145 V CA -0.837 61.165 62.300 -0.496 0.000 0.815 145 V CB 0.644 32.181 31.823 -0.477 0.000 1.025 145 V HN 0.776 nan 8.190 nan 0.000 0.448 146 Q N 3.573 123.116 119.800 -0.428 0.000 2.289 146 Q HA 0.548 4.889 4.340 0.001 0.000 0.273 146 Q C -0.173 175.789 176.000 -0.063 0.000 1.029 146 Q CA 0.425 56.125 55.803 -0.171 0.000 0.896 146 Q CB 1.096 29.865 28.738 0.052 0.000 1.182 146 Q HN 0.934 nan 8.270 nan 0.000 0.385 147 A N 4.732 127.505 122.820 -0.077 0.000 2.547 147 A HA 0.339 4.660 4.320 0.001 0.000 0.279 147 A C -0.770 176.711 177.584 -0.172 0.000 1.088 147 A CA -0.652 51.347 52.037 -0.063 0.000 0.796 147 A CB 0.923 19.933 19.000 0.017 0.000 1.308 147 A HN 0.886 nan 8.150 nan 0.000 0.415 148 D N 0.854 121.056 120.400 -0.329 0.000 2.422 148 D HA 0.191 4.832 4.640 0.001 0.000 0.218 148 D C -0.278 175.825 176.300 -0.329 0.000 1.047 148 D CA 0.666 54.366 54.000 -0.500 0.000 0.885 148 D CB 0.859 40.893 40.800 -1.278 0.000 1.035 148 D HN 0.403 nan 8.370 nan 0.000 0.502 149 L N 0.971 122.053 121.223 -0.235 0.000 2.482 149 L HA 0.421 4.762 4.340 0.001 0.000 0.263 149 L C -1.868 174.997 176.870 -0.008 0.000 0.957 149 L CA -0.516 54.297 54.840 -0.046 0.000 0.836 149 L CB 2.500 44.623 42.059 0.107 0.000 1.324 149 L HN -0.222 nan 8.230 nan 0.000 0.406 150 I N 5.708 126.269 120.570 -0.016 0.000 2.362 150 I HA 0.428 4.599 4.170 0.001 0.000 0.289 150 I C -0.532 175.585 176.117 -0.000 0.000 0.994 150 I CA -0.431 60.861 61.300 -0.013 0.000 1.158 150 I CB 1.585 39.519 38.000 -0.110 0.000 1.315 150 I HN 0.463 nan 8.210 nan 0.000 0.451 151 I N 6.762 127.351 120.570 0.033 0.000 2.297 151 I HA 0.123 4.294 4.170 0.001 0.000 0.291 151 I C -0.805 175.336 176.117 0.040 0.000 1.033 151 I CA -0.622 60.687 61.300 0.015 0.000 1.253 151 I CB 0.639 38.631 38.000 -0.014 0.000 1.396 151 I HN 0.463 nan 8.210 nan 0.000 0.476 152 Y N 8.125 128.350 120.300 -0.124 0.000 2.454 152 Y HA 0.391 4.942 4.550 0.001 0.000 0.345 152 Y C -0.424 175.417 175.900 -0.099 0.000 0.970 152 Y CA -1.433 56.601 58.100 -0.111 0.000 1.204 152 Y CB 0.573 38.941 38.460 -0.153 0.000 1.122 152 Y HN 0.381 nan 8.280 nan 0.000 0.514 153 L N 7.954 129.161 121.223 -0.027 0.000 2.448 153 L HA 0.296 4.637 4.340 0.001 0.000 0.278 153 L C 0.660 177.335 176.870 -0.325 0.000 1.201 153 L CA -0.000 54.728 54.840 -0.187 0.000 1.036 153 L CB -0.123 41.888 42.059 -0.081 0.000 1.325 153 L HN 0.498 nan 8.230 nan 0.000 0.441 154 R N 2.613 122.729 120.500 -0.640 0.000 2.347 154 R HA 0.335 4.676 4.340 0.001 0.000 0.304 154 R C -0.192 175.991 176.300 -0.196 0.000 1.072 154 R CA 0.013 55.737 56.100 -0.626 0.000 0.980 154 R CB 0.769 30.634 30.300 -0.724 0.000 0.986 154 R HN 0.637 nan 8.270 nan 0.000 0.448 155 T N 0.012 114.542 114.554 -0.040 0.000 2.864 155 T HA 0.377 4.728 4.350 0.001 0.000 0.299 155 T C -0.392 174.274 174.700 -0.057 0.000 1.166 155 T CA -1.003 61.084 62.100 -0.021 0.000 1.007 155 T CB 1.583 70.452 68.868 0.000 0.000 1.219 155 T HN 0.517 nan 8.240 nan 0.000 0.506 156 S N 0.632 116.269 115.700 -0.105 0.000 2.562 156 S HA 0.433 4.904 4.470 0.001 0.000 0.275 156 S C -1.944 172.564 174.600 -0.154 0.000 1.281 156 S CA -1.217 56.856 58.200 -0.212 0.000 1.045 156 S CB 0.833 63.956 63.200 -0.129 0.000 0.962 156 S HN 0.507 nan 8.310 nan 0.000 0.503 157 P HA -0.151 nan 4.420 nan 0.000 0.217 157 P C 1.139 178.456 177.300 0.028 0.000 1.151 157 P CA 1.361 64.424 63.100 -0.061 0.000 0.849 157 P CB 0.041 31.698 31.700 -0.073 0.000 0.787 158 E N -0.903 119.294 120.200 -0.004 0.000 2.118 158 E HA -0.129 4.222 4.350 0.001 0.000 0.195 158 E C 1.943 178.597 176.600 0.089 0.000 0.992 158 E CA 1.013 57.438 56.400 0.040 0.000 0.804 158 E CB -0.511 29.189 29.700 -0.000 0.000 0.741 158 E HN 0.037 nan 8.360 nan 0.000 0.458 159 V N 0.897 120.837 119.914 0.044 0.000 2.323 159 V HA -0.233 3.887 4.120 0.001 0.000 0.244 159 V C 2.265 178.398 176.094 0.065 0.000 1.041 159 V CA 1.661 63.988 62.300 0.046 0.000 1.025 159 V CB -0.681 31.151 31.823 0.015 0.000 0.656 159 V HN 0.341 nan 8.190 nan 0.000 0.451 160 A N -0.690 122.170 122.820 0.066 0.000 1.903 160 A HA -0.346 3.974 4.320 0.001 0.000 0.219 160 A C 2.171 179.817 177.584 0.105 0.000 1.191 160 A CA 2.557 54.644 52.037 0.084 0.000 0.638 160 A CB -0.977 18.077 19.000 0.091 0.000 0.823 160 A HN 0.658 nan 8.150 nan 0.000 0.451 161 Y N 0.369 120.686 120.300 0.029 0.000 2.165 161 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 161 Y C 2.409 178.325 175.900 0.026 0.000 1.155 161 Y CA 2.390 60.510 58.100 0.033 0.000 1.164 161 Y CB -0.189 38.287 38.460 0.027 0.000 0.978 161 Y HN 0.456 nan 8.280 nan 0.000 0.513 162 E N 0.208 120.461 120.200 0.090 0.000 2.106 162 E HA -0.149 4.201 4.350 0.001 0.000 0.192 162 E C 2.211 178.781 176.600 -0.050 0.000 0.984 162 E CA 1.403 57.814 56.400 0.018 0.000 0.806 162 E CB -0.169 29.576 29.700 0.074 0.000 0.750 162 E HN 0.411 nan 8.360 nan 0.000 0.458 163 R N -0.001 120.486 120.500 -0.022 0.000 2.073 163 R HA -0.086 4.255 4.340 0.001 0.000 0.234 163 R C 2.555 178.821 176.300 -0.055 0.000 1.134 163 R CA 1.617 57.705 56.100 -0.020 0.000 0.952 163 R CB -0.576 29.733 30.300 0.014 0.000 0.850 163 R HN 0.276 nan 8.270 nan 0.000 0.433 164 I N 0.656 121.171 120.570 -0.092 0.000 2.151 164 I HA -0.324 3.847 4.170 0.001 0.000 0.243 164 I C 2.555 178.564 176.117 -0.181 0.000 1.080 164 I CA 1.354 62.578 61.300 -0.126 0.000 1.339 164 I CB -0.214 37.690 38.000 -0.160 0.000 1.039 164 I HN 0.100 nan 8.210 nan 0.000 0.409 165 R N 0.248 120.579 120.500 -0.283 0.000 2.092 165 R HA -0.117 4.224 4.340 0.001 0.000 0.231 165 R C 2.189 178.420 176.300 -0.115 0.000 1.119 165 R CA 1.037 56.998 56.100 -0.233 0.000 0.970 165 R CB -0.620 29.511 30.300 -0.283 0.000 0.864 165 R HN 0.474 nan 8.270 nan 0.000 0.440 166 Q N 0.348 120.097 119.800 -0.084 0.000 2.079 166 Q HA -0.108 4.233 4.340 0.001 0.000 0.200 166 Q C 2.135 178.113 176.000 -0.037 0.000 0.974 166 Q CA 1.139 56.915 55.803 -0.045 0.000 0.840 166 Q CB -0.194 28.528 28.738 -0.026 0.000 0.898 166 Q HN 0.283 nan 8.270 nan 0.000 0.430 167 R N 0.177 120.655 120.500 -0.038 0.000 2.081 167 R HA -0.100 4.241 4.340 0.001 0.000 0.235 167 R C 0.629 176.910 176.300 -0.031 0.000 1.131 167 R CA 1.413 57.498 56.100 -0.025 0.000 0.960 167 R CB -0.145 30.146 30.300 -0.015 0.000 0.856 167 R HN 0.159 nan 8.270 nan 0.000 0.436 168 A N 0.751 123.542 122.820 -0.049 0.000 2.876 168 A HA -0.187 4.134 4.320 0.001 0.000 0.287 168 A C -0.489 177.072 177.584 -0.039 0.000 1.455 168 A CA 0.892 52.898 52.037 -0.052 0.000 0.744 168 A CB -1.955 17.019 19.000 -0.042 0.000 1.041 168 A HN 0.528 nan 8.150 nan 0.000 0.500 169 R N 0.573 121.053 120.500 -0.033 0.000 2.458 169 R HA 0.200 4.541 4.340 0.001 0.000 0.303 169 R C 1.894 178.172 176.300 -0.036 0.000 1.013 169 R CA 0.491 56.580 56.100 -0.018 0.000 1.026 169 R CB 0.387 30.693 30.300 0.009 0.000 0.948 169 R HN 1.044 nan 8.270 nan 0.000 0.417 170 S N 2.735 118.419 115.700 -0.027 0.000 2.387 170 S HA -0.238 4.233 4.470 0.001 0.000 0.230 170 S C 1.201 175.771 174.600 -0.050 0.000 1.035 170 S CA 1.520 59.699 58.200 -0.036 0.000 1.014 170 S CB -0.053 63.132 63.200 -0.024 0.000 0.836 170 S HN 0.648 nan 8.310 nan 0.000 0.466 171 E N 1.389 121.574 120.200 -0.026 0.000 2.268 171 E HA -0.006 4.345 4.350 0.001 0.000 0.195 171 E C 1.810 178.282 176.600 -0.214 0.000 0.995 171 E CA 1.192 57.583 56.400 -0.014 0.000 0.836 171 E CB -0.183 29.592 29.700 0.125 0.000 0.763 171 E HN 0.766 nan 8.360 nan 0.000 0.491 172 E N -0.306 119.765 120.200 -0.215 0.000 2.481 172 E HA 0.022 4.373 4.350 0.001 0.000 0.198 172 E C 1.312 177.757 176.600 -0.259 0.000 1.027 172 E CA 0.332 56.526 56.400 -0.343 0.000 0.900 172 E CB 0.370 29.979 29.700 -0.153 0.000 0.993 172 E HN 0.196 nan 8.360 nan 0.000 0.482 173 S N -0.564 115.026 115.700 -0.183 0.000 2.500 173 S HA -0.135 4.336 4.470 0.001 0.000 0.239 173 S C 1.613 176.153 174.600 -0.100 0.000 0.989 173 S CA 0.527 58.655 58.200 -0.120 0.000 0.951 173 S CB -0.210 62.941 63.200 -0.081 0.000 0.759 173 S HN 0.289 nan 8.310 nan 0.000 0.523 174 C N 1.266 120.473 119.300 -0.155 0.000 3.243 174 C HA 0.475 4.936 4.460 0.001 0.000 0.286 174 C C 0.572 175.500 174.990 -0.103 0.000 1.373 174 C CA -0.716 58.241 59.018 -0.103 0.000 1.749 174 C CB -0.754 26.929 27.740 -0.095 0.000 2.313 174 C HN 0.410 nan 8.230 nan 0.000 0.644 175 V N 4.612 124.437 119.914 -0.148 0.000 2.425 175 V HA 0.142 4.262 4.120 0.001 0.000 0.276 175 V C -1.927 174.276 176.094 0.180 0.000 1.017 175 V CA -0.171 62.101 62.300 -0.048 0.000 1.062 175 V CB 0.077 31.874 31.823 -0.043 0.000 0.997 175 V HN 0.344 nan 8.190 nan 0.000 0.476 176 P HA 0.226 nan 4.420 nan 0.000 0.282 176 P C 0.645 178.062 177.300 0.193 0.000 1.249 176 P CA -0.713 62.485 63.100 0.164 0.000 0.806 176 P CB 1.112 32.869 31.700 0.094 0.000 0.984 177 L N 2.835 124.057 121.223 -0.002 0.000 2.089 177 L HA -0.228 4.113 4.340 0.001 0.000 0.213 177 L C 1.932 178.833 176.870 0.053 0.000 1.079 177 L CA 2.073 56.880 54.840 -0.055 0.000 0.758 177 L CB -0.943 40.942 42.059 -0.289 0.000 0.891 177 L HN 0.310 nan 8.230 nan 0.000 0.433 178 K N -1.889 118.551 120.400 0.066 0.000 2.057 178 K HA -0.246 4.075 4.320 0.001 0.000 0.207 178 K C 2.125 178.819 176.600 0.157 0.000 1.049 178 K CA 1.805 58.146 56.287 0.090 0.000 0.931 178 K CB -0.520 32.028 32.500 0.080 0.000 0.714 178 K HN 0.354 nan 8.250 nan 0.000 0.440 179 Y N 1.795 122.141 120.300 0.078 0.000 2.114 179 Y HA -0.231 4.320 4.550 0.002 0.000 0.282 179 Y C 1.754 177.723 175.900 0.116 0.000 1.165 179 Y CA 1.499 59.663 58.100 0.107 0.000 1.148 179 Y CB -0.276 38.270 38.460 0.144 0.000 0.972 179 Y HN -0.045 nan 8.280 nan 0.000 0.504 180 L N -0.387 120.924 121.223 0.147 0.000 2.141 180 L HA -0.234 4.107 4.340 0.001 0.000 0.209 180 L C 2.431 179.334 176.870 0.055 0.000 1.094 180 L CA 1.324 56.207 54.840 0.071 0.000 0.763 180 L CB -0.586 41.573 42.059 0.168 0.000 0.908 180 L HN 0.281 nan 8.230 nan 0.000 0.437 181 Q N -0.014 119.825 119.800 0.065 0.000 2.079 181 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 181 Q C 2.097 178.150 176.000 0.089 0.000 0.974 181 Q CA 1.512 57.362 55.803 0.079 0.000 0.840 181 Q CB -0.043 28.727 28.738 0.053 0.000 0.898 181 Q HN 0.529 nan 8.270 nan 0.000 0.430 182 E N 0.608 120.826 120.200 0.030 0.000 2.038 182 E HA -0.192 4.159 4.350 0.001 0.000 0.195 182 E C 2.033 178.608 176.600 -0.042 0.000 1.000 182 E CA 1.049 57.446 56.400 -0.006 0.000 0.803 182 E CB -0.114 29.570 29.700 -0.027 0.000 0.750 182 E HN 0.274 nan 8.360 nan 0.000 0.448 183 L N 0.166 121.305 121.223 -0.141 0.000 2.046 183 L HA -0.226 4.115 4.340 0.001 0.000 0.208 183 L C 2.628 179.560 176.870 0.104 0.000 1.077 183 L CA 1.458 56.221 54.840 -0.128 0.000 0.747 183 L CB -0.528 41.342 42.059 -0.316 0.000 0.896 183 L HN 0.258 nan 8.230 nan 0.000 0.432 184 H N 0.315 119.391 119.070 0.010 0.000 2.290 184 H HA -0.194 4.363 4.556 0.001 0.000 0.298 184 H C 2.172 177.585 175.328 0.141 0.000 1.087 184 H CA 1.920 58.007 56.048 0.064 0.000 1.291 184 H CB 0.139 29.928 29.762 0.044 0.000 1.369 184 H HN 0.170 nan 8.280 nan 0.000 0.492 185 E N 0.381 120.601 120.200 0.033 0.000 2.110 185 E HA -0.136 4.215 4.350 0.001 0.000 0.193 185 E C 2.592 179.199 176.600 0.012 0.000 0.988 185 E CA 0.951 57.349 56.400 -0.004 0.000 0.804 185 E CB -0.281 29.457 29.700 0.064 0.000 0.745 185 E HN 0.547 nan 8.360 nan 0.000 0.458 186 L N -0.029 121.218 121.223 0.040 0.000 2.093 186 L HA -0.164 4.176 4.340 0.001 0.000 0.208 186 L C 2.317 179.224 176.870 0.062 0.000 1.085 186 L CA 1.009 55.871 54.840 0.037 0.000 0.755 186 L CB -0.359 41.693 42.059 -0.012 0.000 0.904 186 L HN 0.141 nan 8.230 nan 0.000 0.435 187 H N -0.522 118.535 119.070 -0.021 0.000 2.387 187 H HA -0.121 4.435 4.556 0.001 0.000 0.299 187 H C 2.242 177.437 175.328 -0.222 0.000 1.090 187 H CA 1.149 57.152 56.048 -0.076 0.000 1.332 187 H CB 0.122 29.813 29.762 -0.118 0.000 1.386 187 H HN 0.225 nan 8.280 nan 0.000 0.516 188 E N 0.533 120.711 120.200 -0.037 0.000 2.028 188 E HA -0.138 4.212 4.350 0.001 0.000 0.191 188 E C 1.727 178.374 176.600 0.079 0.000 0.988 188 E CA 0.998 57.383 56.400 -0.025 0.000 0.799 188 E CB -0.188 29.522 29.700 0.017 0.000 0.755 188 E HN 0.531 nan 8.360 nan 0.000 0.447 189 D N 0.185 120.687 120.400 0.171 0.000 2.133 189 D HA -0.195 4.445 4.640 0.001 0.000 0.192 189 D C 1.644 178.012 176.300 0.112 0.000 1.001 189 D CA 1.100 55.205 54.000 0.175 0.000 0.844 189 D CB -0.479 40.372 40.800 0.085 0.000 0.944 189 D HN 0.286 nan 8.370 nan 0.000 0.447 190 W N 0.928 122.140 121.300 -0.147 0.000 2.441 190 W HA 0.063 4.725 4.660 0.002 0.000 0.302 190 W C 1.690 178.075 176.519 -0.222 0.000 1.191 190 W CA 0.815 58.029 57.345 -0.219 0.000 1.327 190 W CB -0.486 28.837 29.460 -0.229 0.000 1.128 190 W HN -0.082 nan 8.180 nan 0.000 0.522 191 L N -0.053 120.855 121.223 -0.525 0.000 2.616 191 L HA 0.178 4.519 4.340 0.001 0.000 0.229 191 L C 1.716 178.361 176.870 -0.375 0.000 1.110 191 L CA 0.190 54.594 54.840 -0.727 0.000 0.884 191 L CB 0.050 41.447 42.059 -1.102 0.000 1.115 191 L HN -0.037 nan 8.230 nan 0.000 0.481 192 I N -2.122 118.259 120.570 -0.316 0.000 4.338 192 I HA -0.009 4.162 4.170 0.001 0.000 0.315 192 I C 1.359 177.217 176.117 -0.431 0.000 1.262 192 I CA 0.268 61.346 61.300 -0.369 0.000 1.298 192 I CB 0.604 38.339 38.000 -0.441 0.000 1.257 192 I HN 0.162 nan 8.210 nan 0.000 0.444 193 H N -0.148 118.889 119.070 -0.054 0.000 2.652 193 H HA 0.228 4.785 4.556 0.001 0.000 0.274 193 H C -0.171 175.129 175.328 -0.047 0.000 1.021 193 H CA -0.237 55.788 56.048 -0.039 0.000 1.187 193 H CB 0.480 30.225 29.762 -0.027 0.000 1.505 193 H HN -0.041 nan 8.280 nan 0.000 0.530 194 Q N 0.641 120.442 119.800 0.002 0.000 2.439 194 Q HA -0.226 4.115 4.340 0.001 0.000 0.325 194 Q C 0.673 176.668 176.000 -0.008 0.000 1.372 194 Q CA 0.241 56.031 55.803 -0.021 0.000 0.909 194 Q CB -1.041 27.675 28.738 -0.037 0.000 1.167 194 Q HN 0.568 nan 8.270 nan 0.000 0.418 195 R N -0.563 119.940 120.500 0.004 0.000 2.240 195 R HA 0.065 4.406 4.340 0.001 0.000 0.203 195 R C 0.266 176.506 176.300 -0.100 0.000 1.011 195 R CA 0.382 56.466 56.100 -0.028 0.000 1.007 195 R CB 0.402 30.696 30.300 -0.009 0.000 0.911 195 R HN 0.069 nan 8.270 nan 0.000 0.468 196 R N 0.863 121.267 120.500 -0.159 0.000 2.474 196 R HA 0.199 4.540 4.340 0.001 0.000 0.295 196 R C -1.569 174.571 176.300 -0.266 0.000 0.980 196 R CA -2.417 53.451 56.100 -0.387 0.000 0.934 196 R CB 0.446 30.187 30.300 -0.932 0.000 1.101 196 R HN -0.089 nan 8.270 nan 0.000 0.469 197 P HA -0.187 nan 4.420 nan 0.000 0.216 197 P C 0.324 177.573 177.300 -0.084 0.000 1.153 197 P CA 0.964 64.002 63.100 -0.105 0.000 0.858 197 P CB 0.253 31.930 31.700 -0.038 0.000 0.789 198 Q N 1.600 121.344 119.800 -0.094 0.000 2.286 198 Q HA 0.076 4.417 4.340 0.001 0.000 0.290 198 Q C -0.629 175.317 176.000 -0.091 0.000 1.049 198 Q CA 0.837 56.576 55.803 -0.107 0.000 0.923 198 Q CB 0.041 28.665 28.738 -0.191 0.000 1.183 198 Q HN 0.194 nan 8.270 nan 0.000 0.383 199 S N 3.368 118.995 115.700 -0.122 0.000 2.720 199 S HA 0.628 5.098 4.470 0.001 0.000 0.278 199 S C -0.458 174.076 174.600 -0.109 0.000 1.172 199 S CA -0.864 57.276 58.200 -0.102 0.000 1.019 199 S CB 0.383 63.540 63.200 -0.071 0.000 1.049 199 S HN 0.830 nan 8.310 nan 0.000 0.483 200 C N 0.927 120.158 119.300 -0.115 0.000 3.336 200 C HA 0.706 5.167 4.460 0.001 0.000 0.339 200 C C -1.060 173.878 174.990 -0.087 0.000 1.468 200 C CA -1.069 57.892 59.018 -0.096 0.000 1.287 200 C CB 0.638 28.309 27.740 -0.114 0.000 1.682 200 C HN 0.803 nan 8.230 nan 0.000 0.451 201 K N 1.202 121.568 120.400 -0.057 0.000 2.484 201 K HA 0.385 4.705 4.320 0.001 0.000 0.280 201 K C -0.617 175.951 176.600 -0.054 0.000 1.013 201 K CA 0.278 56.544 56.287 -0.034 0.000 1.029 201 K CB 0.632 33.143 32.500 0.017 0.000 0.902 201 K HN 0.607 nan 8.250 nan 0.000 0.481 202 V N 4.932 124.806 119.914 -0.065 0.000 2.409 202 V HA 0.247 4.368 4.120 0.001 0.000 0.291 202 V C -0.460 175.616 176.094 -0.030 0.000 1.020 202 V CA -1.002 61.251 62.300 -0.079 0.000 0.848 202 V CB 1.536 33.268 31.823 -0.152 0.000 0.990 202 V HN 0.526 nan 8.190 nan 0.000 0.430 203 L N 6.923 128.144 121.223 -0.004 0.000 2.276 203 L HA 0.613 4.953 4.340 0.001 0.000 0.286 203 L C -0.308 176.561 176.870 -0.002 0.000 1.024 203 L CA 0.088 54.933 54.840 0.008 0.000 0.826 203 L CB 1.501 43.582 42.059 0.036 0.000 1.211 203 L HN 0.463 nan 8.230 nan 0.000 0.422 204 V N 6.107 126.009 119.914 -0.020 0.000 2.546 204 V HA 0.402 4.523 4.120 0.001 0.000 0.284 204 V C -0.078 175.956 176.094 -0.100 0.000 1.050 204 V CA -0.386 61.872 62.300 -0.071 0.000 0.981 204 V CB 1.240 33.018 31.823 -0.075 0.000 0.990 204 V HN 0.530 nan 8.190 nan 0.000 0.474 205 L N 3.431 124.554 121.223 -0.166 0.000 2.401 205 L HA 0.514 4.855 4.340 0.001 0.000 0.266 205 L C -0.480 176.290 176.870 -0.167 0.000 0.991 205 L CA -0.332 54.428 54.840 -0.134 0.000 0.818 205 L CB 1.914 43.894 42.059 -0.131 0.000 1.321 205 L HN 0.651 nan 8.230 nan 0.000 0.413 206 D N 1.539 121.878 120.400 -0.102 0.000 2.347 206 D HA 0.517 5.158 4.640 0.001 0.000 0.235 206 D C 0.250 176.515 176.300 -0.058 0.000 1.149 206 D CA 0.029 53.975 54.000 -0.090 0.000 0.850 206 D CB 1.488 42.255 40.800 -0.057 0.000 1.061 206 D HN 0.601 nan 8.370 nan 0.000 0.487 207 A N 3.847 126.626 122.820 -0.069 0.000 2.423 207 A HA 0.166 4.487 4.320 0.001 0.000 0.246 207 A C 0.649 178.230 177.584 -0.006 0.000 1.278 207 A CA -0.351 51.670 52.037 -0.025 0.000 0.903 207 A CB 0.034 19.015 19.000 -0.031 0.000 0.997 207 A HN 0.471 nan 8.150 nan 0.000 0.510 208 D N 0.000 120.390 120.400 -0.017 0.000 6.856 208 D HA 0.000 4.641 4.640 0.001 0.000 0.175 208 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 208 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683