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 2hei_1_A DATA FIRST_RESID 18 DATA SEQUENCE ICQFKLVLLG ESAVGKSSLV LRFVKGQFHE YQESTIGAAF LTQSVCLXXX DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAQAAI VVYDITNQET FARAKTWVKE DATA SEQUENCE LQRQASPSIV IALAGNKADL ANKRMVEYEE AQAYADDNSL LFMETSAKTA DATA SEQUENCE MNVNDLFLAI AKKLPK 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.032 176.117 -0.142 0.000 1.063 18 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 18 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 19 C N 4.734 123.924 119.300 -0.183 0.000 2.369 19 C HA 0.499 4.962 4.460 0.004 0.000 0.358 19 C C 0.261 174.898 174.990 -0.588 0.000 1.274 19 C CA -0.203 58.580 59.018 -0.391 0.000 1.935 19 C CB 0.999 28.554 27.740 -0.308 0.000 2.431 19 C HN 0.649 nan 8.230 nan 0.000 0.545 20 Q N 2.746 122.092 119.800 -0.757 0.000 2.330 20 Q HA 0.626 4.968 4.340 0.004 0.000 0.269 20 Q C -1.791 173.762 176.000 -0.745 0.000 1.022 20 Q CA -0.132 55.318 55.803 -0.588 0.000 0.796 20 Q CB 1.295 29.866 28.738 -0.278 0.000 1.271 20 Q HN 0.710 nan 8.270 nan 0.000 0.450 21 F N 1.096 121.005 119.950 -0.068 0.000 2.620 21 F HA 0.489 5.019 4.527 0.004 0.000 0.320 21 F C 0.104 175.955 175.800 0.085 0.000 1.069 21 F CA -0.934 57.069 58.000 0.006 0.000 0.953 21 F CB 1.534 40.557 39.000 0.039 0.000 1.322 21 F HN 0.343 nan 8.300 nan 0.000 0.479 22 K N 1.973 122.521 120.400 0.247 0.000 2.159 22 K HA 0.747 5.069 4.320 0.004 0.000 0.266 22 K C -1.821 174.867 176.600 0.146 0.000 0.975 22 K CA -0.525 55.824 56.287 0.104 0.000 0.865 22 K CB 1.440 33.847 32.500 -0.155 0.000 1.087 22 K HN 0.779 nan 8.250 nan 0.000 0.446 23 L N 4.510 125.838 121.223 0.175 0.000 2.410 23 L HA 0.497 4.839 4.340 0.004 0.000 0.270 23 L C -1.593 175.368 176.870 0.151 0.000 0.983 23 L CA -0.864 54.065 54.840 0.148 0.000 0.822 23 L CB 2.066 44.226 42.059 0.169 0.000 1.285 23 L HN 0.446 nan 8.230 nan 0.000 0.409 24 V N 5.216 125.197 119.914 0.112 0.000 2.513 24 V HA 0.456 4.579 4.120 0.004 0.000 0.299 24 V C -0.355 175.818 176.094 0.131 0.000 1.035 24 V CA -0.600 61.827 62.300 0.211 0.000 0.889 24 V CB 1.780 33.768 31.823 0.275 0.000 0.988 24 V HN 0.528 nan 8.190 nan 0.000 0.440 25 L N 5.553 126.867 121.223 0.153 0.000 2.282 25 L HA 0.592 4.934 4.340 0.004 0.000 0.288 25 L C -0.324 176.510 176.870 -0.060 0.000 1.033 25 L CA 0.411 55.273 54.840 0.035 0.000 0.807 25 L CB 1.188 43.284 42.059 0.061 0.000 1.209 25 L HN 0.461 nan 8.230 nan 0.000 0.423 26 L N 2.465 123.576 121.223 -0.186 0.000 2.301 26 L HA 1.031 5.374 4.340 0.004 0.000 0.264 26 L C 0.164 176.682 176.870 -0.586 0.000 1.016 26 L CA -0.792 53.749 54.840 -0.500 0.000 0.821 26 L CB 2.148 43.869 42.059 -0.563 0.000 1.346 26 L HN 0.681 nan 8.230 nan 0.000 0.429 27 G N 0.492 108.607 108.800 -1.141 0.000 2.317 27 G HA2 0.109 4.072 3.960 0.004 0.000 0.445 27 G HA3 0.109 4.072 3.960 0.004 0.000 0.445 27 G C -1.555 173.026 174.900 -0.531 0.000 1.486 27 G CA -0.933 43.736 45.100 -0.718 0.000 0.991 27 G HN 0.531 nan 8.290 nan 0.000 0.660 28 E N 0.295 120.523 120.200 0.047 0.000 2.467 28 E HA 0.404 4.757 4.350 0.004 0.000 0.264 28 E C 1.056 177.707 176.600 0.085 0.000 1.020 28 E CA 0.783 57.321 56.400 0.230 0.000 0.945 28 E CB 0.749 30.617 29.700 0.280 0.000 0.942 28 E HN 0.858 nan 8.360 nan 0.000 0.449 29 S N 2.967 118.725 115.700 0.097 0.000 2.558 29 S HA 0.262 4.735 4.470 0.004 0.000 0.293 29 S C 0.447 175.088 174.600 0.069 0.000 1.292 29 S CA 0.676 58.913 58.200 0.062 0.000 1.063 29 S CB -0.257 62.981 63.200 0.064 0.000 0.831 29 S HN 1.171 nan 8.310 nan 0.000 0.499 30 A N 2.092 124.946 122.820 0.057 0.000 3.250 30 A HA -0.179 4.143 4.320 0.004 0.000 0.256 30 A C 1.268 178.890 177.584 0.064 0.000 1.231 30 A CA 1.137 53.212 52.037 0.064 0.000 1.193 30 A CB -2.894 16.149 19.000 0.073 0.000 1.149 30 A HN 1.895 nan 8.150 nan 0.000 0.930 31 V N -3.499 116.449 119.914 0.056 0.000 2.871 31 V HA 0.483 4.606 4.120 0.004 0.000 0.256 31 V C 1.947 178.058 176.094 0.027 0.000 1.082 31 V CA 1.714 64.043 62.300 0.048 0.000 1.105 31 V CB -0.212 31.643 31.823 0.054 0.000 0.713 31 V HN 2.507 nan 8.190 nan 0.000 0.473 32 G N -0.133 108.688 108.800 0.036 0.000 2.147 32 G HA2 -0.168 3.794 3.960 0.004 0.000 0.128 32 G HA3 -0.168 3.794 3.960 0.004 0.000 0.128 32 G C 0.520 175.450 174.900 0.051 0.000 1.026 32 G CA 0.201 45.333 45.100 0.053 0.000 0.693 32 G HN 0.439 nan 8.290 nan 0.000 0.499 33 K N 0.608 121.027 120.400 0.031 0.000 2.009 33 K HA -0.077 4.245 4.320 0.004 0.000 0.210 33 K C 2.606 179.253 176.600 0.078 0.000 1.049 33 K CA 1.863 58.171 56.287 0.035 0.000 0.929 33 K CB -0.236 32.266 32.500 0.003 0.000 0.714 33 K HN 0.310 nan 8.250 nan 0.000 0.440 34 S N 0.816 116.560 115.700 0.073 0.000 2.355 34 S HA -0.103 4.369 4.470 0.004 0.000 0.222 34 S C 2.148 176.810 174.600 0.104 0.000 1.031 34 S CA 1.384 59.635 58.200 0.084 0.000 0.993 34 S CB -0.183 63.053 63.200 0.060 0.000 0.859 34 S HN 0.219 nan 8.310 nan 0.000 0.453 35 S N 1.930 117.699 115.700 0.115 0.000 2.370 35 S HA -0.026 4.446 4.470 0.004 0.000 0.226 35 S C 1.820 176.534 174.600 0.189 0.000 1.033 35 S CA 1.023 59.328 58.200 0.176 0.000 1.011 35 S CB -0.479 62.886 63.200 0.276 0.000 0.852 35 S HN 0.333 nan 8.310 nan 0.000 0.457 36 L N 0.926 122.243 121.223 0.158 0.000 2.056 36 L HA -0.082 4.261 4.340 0.004 0.000 0.207 36 L C 2.358 179.374 176.870 0.244 0.000 1.078 36 L CA 0.847 55.794 54.840 0.179 0.000 0.749 36 L CB -0.627 41.514 42.059 0.136 0.000 0.901 36 L HN 0.196 nan 8.230 nan 0.000 0.433 37 V N -0.014 120.035 119.914 0.225 0.000 2.295 37 V HA -0.291 3.831 4.120 0.004 0.000 0.246 37 V C 2.375 178.570 176.094 0.168 0.000 1.049 37 V CA 1.638 64.076 62.300 0.230 0.000 1.024 37 V CB -0.442 31.506 31.823 0.208 0.000 0.648 37 V HN 0.341 nan 8.190 nan 0.000 0.447 38 L N -0.278 121.028 121.223 0.137 0.000 2.083 38 L HA -0.195 4.148 4.340 0.004 0.000 0.209 38 L C 2.762 179.693 176.870 0.101 0.000 1.083 38 L CA 1.693 56.593 54.840 0.101 0.000 0.752 38 L CB -0.575 41.539 42.059 0.093 0.000 0.899 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 R N 0.231 120.818 120.500 0.145 0.000 2.081 39 R HA -0.220 4.123 4.340 0.004 0.000 0.235 39 R C 2.167 178.546 176.300 0.133 0.000 1.131 39 R CA 1.684 57.865 56.100 0.136 0.000 0.960 39 R CB -0.808 29.585 30.300 0.154 0.000 0.856 39 R HN 0.237 nan 8.270 nan 0.000 0.436 40 F N -0.270 119.657 119.950 -0.038 0.000 2.146 40 F HA -0.046 4.484 4.527 0.004 0.000 0.298 40 F C 1.794 177.505 175.800 -0.148 0.000 1.096 40 F CA 1.337 59.239 58.000 -0.164 0.000 1.275 40 F CB -0.400 38.291 39.000 -0.515 0.000 1.008 40 F HN -0.108 nan 8.300 nan 0.000 0.480 41 V N 0.252 120.036 119.914 -0.216 0.000 2.379 41 V HA -0.142 3.980 4.120 0.004 0.000 0.243 41 V C 2.189 178.177 176.094 -0.177 0.000 1.035 41 V CA 1.678 63.807 62.300 -0.285 0.000 1.035 41 V CB -0.413 31.354 31.823 -0.094 0.000 0.673 41 V HN 0.147 nan 8.190 nan 0.000 0.457 42 K N -0.502 119.854 120.400 -0.074 0.000 2.352 42 K HA 0.288 4.611 4.320 0.004 0.000 0.194 42 K C 1.592 178.177 176.600 -0.025 0.000 1.038 42 K CA 0.930 57.196 56.287 -0.035 0.000 1.023 42 K CB 0.600 33.107 32.500 0.012 0.000 0.840 42 K HN 0.527 nan 8.250 nan 0.000 0.519 43 G N 1.458 110.245 108.800 -0.022 0.000 2.194 43 G HA2 -0.247 3.715 3.960 0.004 0.000 0.236 43 G HA3 -0.247 3.715 3.960 0.004 0.000 0.236 43 G C 0.088 174.995 174.900 0.011 0.000 0.987 43 G CA 0.035 45.130 45.100 -0.008 0.000 0.635 43 G HN 0.354 nan 8.290 nan 0.000 0.520 44 Q N -1.197 118.612 119.800 0.015 0.000 2.445 44 Q HA 0.789 5.131 4.340 0.004 0.000 0.281 44 Q C -1.425 174.574 176.000 -0.002 0.000 1.101 44 Q CA -0.979 54.806 55.803 -0.029 0.000 0.833 44 Q CB 2.453 31.145 28.738 -0.075 0.000 1.416 44 Q HN 0.425 nan 8.270 nan 0.000 0.451 45 F N 0.379 120.128 119.950 -0.334 0.000 2.574 45 F HA 0.422 4.951 4.527 0.003 0.000 0.313 45 F C -1.635 173.836 175.800 -0.548 0.000 1.130 45 F CA -0.413 57.411 58.000 -0.294 0.000 0.936 45 F CB 1.571 40.474 39.000 -0.161 0.000 1.219 45 F HN 0.556 nan 8.300 nan 0.000 0.445 46 H N 3.258 121.943 119.070 -0.642 0.000 2.727 46 H HA 0.289 4.847 4.556 0.004 0.000 0.330 46 H C -0.887 173.915 175.328 -0.876 0.000 0.986 46 H CA -0.851 54.875 56.048 -0.536 0.000 1.251 46 H CB 1.703 31.318 29.762 -0.245 0.000 1.493 46 H HN 0.654 nan 8.280 nan 0.000 0.515 47 E N 1.934 121.753 120.200 -0.634 0.000 2.390 47 E HA 0.023 4.376 4.350 0.004 0.000 0.261 47 E C -0.344 176.024 176.600 -0.386 0.000 1.076 47 E CA -0.130 55.852 56.400 -0.697 0.000 0.905 47 E CB 0.408 29.756 29.700 -0.586 0.000 0.984 47 E HN 0.761 nan 8.360 nan 0.000 0.427 48 Y N -0.628 119.621 120.300 -0.085 0.000 4.604 48 Y HA -0.332 4.220 4.550 0.004 0.000 0.230 48 Y C 0.492 176.360 175.900 -0.053 0.000 1.066 48 Y CA 0.310 58.387 58.100 -0.037 0.000 1.990 48 Y CB -1.804 36.650 38.460 -0.010 0.000 1.619 48 Y HN 0.561 nan 8.280 nan 0.000 0.649 49 Q N 1.248 121.041 119.800 -0.012 0.000 2.454 49 Q HA 0.121 4.463 4.340 0.004 0.000 0.247 49 Q C 0.684 176.687 176.000 0.005 0.000 1.028 49 Q CA -0.205 55.587 55.803 -0.019 0.000 0.910 49 Q CB 0.633 29.332 28.738 -0.064 0.000 1.276 49 Q HN 0.329 nan 8.270 nan 0.000 0.489 50 E N 0.210 120.413 120.200 0.004 0.000 2.502 50 E HA -0.066 4.287 4.350 0.004 0.000 0.261 50 E C -0.932 175.675 176.600 0.013 0.000 0.974 50 E CA 0.398 56.805 56.400 0.012 0.000 0.936 50 E CB 0.492 30.194 29.700 0.003 0.000 0.926 50 E HN 0.309 nan 8.360 nan 0.000 0.459 51 S N 3.941 119.656 115.700 0.025 0.000 3.900 51 S HA 0.217 4.690 4.470 0.004 0.000 0.248 51 S C -0.446 174.173 174.600 0.031 0.000 1.310 51 S CA 0.134 58.352 58.200 0.030 0.000 0.915 51 S CB -0.334 62.889 63.200 0.039 0.000 1.588 51 S HN 0.548 nan 8.310 nan 0.000 0.472 52 T N 0.515 115.085 114.554 0.027 0.000 2.827 52 T HA 0.349 4.702 4.350 0.004 0.000 0.328 52 T C 0.443 175.160 174.700 0.027 0.000 1.598 52 T CA -0.758 61.358 62.100 0.027 0.000 1.043 52 T CB 0.573 69.450 68.868 0.015 0.000 1.447 52 T HN 0.349 nan 8.240 nan 0.000 0.491 53 I N 0.767 121.356 120.570 0.032 0.000 3.793 53 I HA 0.537 4.709 4.170 0.004 0.000 0.315 53 I C 1.574 177.691 176.117 -0.001 0.000 1.275 53 I CA 0.258 61.576 61.300 0.030 0.000 1.214 53 I CB -0.238 37.797 38.000 0.057 0.000 1.018 53 I HN 0.949 nan 8.210 nan 0.000 0.439 54 G N 1.568 110.358 108.800 -0.016 0.000 2.179 54 G HA2 -0.096 3.867 3.960 0.004 0.000 0.257 54 G HA3 -0.096 3.867 3.960 0.004 0.000 0.257 54 G C 0.129 174.988 174.900 -0.068 0.000 1.010 54 G CA 0.227 45.304 45.100 -0.037 0.000 0.736 54 G HN 1.183 nan 8.290 nan 0.000 0.513 55 A N -1.944 120.823 122.820 -0.087 0.000 2.589 55 A HA 0.989 5.312 4.320 0.004 0.000 0.296 55 A C 0.828 178.284 177.584 -0.214 0.000 1.062 55 A CA 0.689 52.631 52.037 -0.158 0.000 0.686 55 A CB 0.367 19.282 19.000 -0.141 0.000 1.282 55 A HN 1.734 nan 8.150 nan 0.000 0.404 56 A N 0.805 123.405 122.820 -0.366 0.000 1.940 56 A HA 0.385 4.708 4.320 0.004 0.000 0.219 56 A C 0.553 177.869 177.584 -0.446 0.000 1.176 56 A CA 2.321 54.085 52.037 -0.455 0.000 0.631 56 A CB -0.659 17.980 19.000 -0.602 0.000 0.814 56 A HN 1.894 nan 8.150 nan 0.000 0.446 57 F N -4.722 115.068 119.950 -0.267 0.000 2.719 57 F HA 0.719 5.248 4.527 0.004 0.000 0.309 57 F C -1.254 174.525 175.800 -0.035 0.000 1.138 57 F CA -1.673 56.212 58.000 -0.191 0.000 0.943 57 F CB 0.735 39.556 39.000 -0.298 0.000 1.304 57 F HN -0.103 nan 8.300 nan 0.000 0.445 58 L N 0.998 122.417 121.223 0.325 0.000 2.341 58 L HA 0.824 5.166 4.340 0.004 0.000 0.267 58 L C -0.624 176.420 176.870 0.290 0.000 1.009 58 L CA -0.821 54.155 54.840 0.228 0.000 0.819 58 L CB 2.737 44.872 42.059 0.127 0.000 1.323 58 L HN 0.822 nan 8.230 nan 0.000 0.425 59 T N 0.880 115.555 114.554 0.202 0.000 2.856 59 T HA 0.644 4.997 4.350 0.004 0.000 0.283 59 T C -0.991 173.747 174.700 0.063 0.000 1.008 59 T CA -0.595 61.614 62.100 0.181 0.000 0.997 59 T CB 2.076 71.045 68.868 0.168 0.000 0.992 59 T HN 0.452 nan 8.240 nan 0.000 0.454 60 Q N 0.847 120.690 119.800 0.072 0.000 2.522 60 Q HA 0.642 4.984 4.340 0.004 0.000 0.285 60 Q C -1.623 174.409 176.000 0.055 0.000 0.982 60 Q CA -0.534 55.196 55.803 -0.122 0.000 0.805 60 Q CB 1.886 30.249 28.738 -0.624 0.000 1.457 60 Q HN 0.635 nan 8.270 nan 0.000 0.394 61 S N 0.182 115.873 115.700 -0.015 0.000 2.689 61 S HA 0.906 5.378 4.470 0.004 0.000 0.306 61 S C -1.218 173.487 174.600 0.175 0.000 1.104 61 S CA -0.620 57.633 58.200 0.088 0.000 0.973 61 S CB 1.770 64.978 63.200 0.013 0.000 1.121 61 S HN 0.443 nan 8.310 nan 0.000 0.523 62 V N 0.849 120.889 119.914 0.210 0.000 2.709 62 V HA 0.376 4.498 4.120 0.004 0.000 0.308 62 V C -0.692 175.476 176.094 0.123 0.000 1.062 62 V CA -0.777 61.662 62.300 0.231 0.000 0.901 62 V CB 1.595 33.639 31.823 0.368 0.000 1.003 62 V HN 1.041 nan 8.190 nan 0.000 0.425 63 C N 5.824 125.182 119.300 0.097 0.000 2.369 63 C HA 0.689 5.152 4.460 0.004 0.000 0.358 63 C C 0.347 175.378 174.990 0.069 0.000 1.274 63 C CA -0.501 58.556 59.018 0.064 0.000 1.935 63 C CB -0.285 27.482 27.740 0.045 0.000 2.431 63 C HN 0.703 nan 8.230 nan 0.000 0.545 69 V N 3.418 123.316 119.914 -0.026 0.000 2.384 69 V HA 0.587 4.710 4.120 0.004 0.000 0.287 69 V C 0.116 176.081 176.094 -0.215 0.000 1.020 69 V CA -0.711 61.526 62.300 -0.105 0.000 0.850 69 V CB 1.653 33.434 31.823 -0.071 0.000 0.987 69 V HN 0.746 nan 8.190 nan 0.000 0.436 70 K N 4.320 124.564 120.400 -0.260 0.000 2.235 70 K HA 0.612 4.934 4.320 0.004 0.000 0.266 70 K C -1.574 174.899 176.600 -0.212 0.000 0.980 70 K CA -0.485 55.698 56.287 -0.173 0.000 0.849 70 K CB 0.963 33.402 32.500 -0.102 0.000 1.098 70 K HN 0.436 nan 8.250 nan 0.000 0.445 71 F N 2.266 122.347 119.950 0.218 0.000 2.436 71 F HA 0.248 4.778 4.527 0.005 0.000 0.340 71 F C 0.364 176.289 175.800 0.209 0.000 1.113 71 F CA -0.682 57.474 58.000 0.261 0.000 1.022 71 F CB 1.636 40.852 39.000 0.360 0.000 1.128 71 F HN 0.496 nan 8.300 nan 0.000 0.466 72 E N 4.731 125.151 120.200 0.366 0.000 2.081 72 E HA 0.433 4.786 4.350 0.004 0.000 0.281 72 E C -1.110 175.743 176.600 0.421 0.000 0.986 72 E CA -0.291 56.281 56.400 0.286 0.000 0.796 72 E CB 0.591 30.326 29.700 0.058 0.000 1.085 72 E HN 0.569 nan 8.360 nan 0.000 0.398 73 I N 4.874 125.737 120.570 0.488 0.000 2.339 73 I HA 0.274 4.447 4.170 0.004 0.000 0.290 73 I C -0.851 175.629 176.117 0.606 0.000 0.994 73 I CA -0.799 60.800 61.300 0.499 0.000 1.191 73 I CB 0.744 38.982 38.000 0.397 0.000 1.343 73 I HN 0.461 nan 8.210 nan 0.000 0.458 74 W N 5.095 126.538 121.300 0.238 0.000 2.429 74 W HA 0.352 5.014 4.660 0.004 0.000 0.314 74 W C 0.059 176.739 176.519 0.267 0.000 1.062 74 W CA -0.548 56.960 57.345 0.272 0.000 1.211 74 W CB 0.786 30.398 29.460 0.253 0.000 1.305 74 W HN 0.314 nan 8.180 nan 0.000 0.476 75 D N 0.745 121.386 120.400 0.402 0.000 2.229 75 D HA 0.313 4.956 4.640 0.004 0.000 0.249 75 D C 0.857 177.327 176.300 0.283 0.000 1.027 75 D CA -0.214 53.946 54.000 0.267 0.000 0.923 75 D CB 1.583 42.487 40.800 0.174 0.000 1.174 75 D HN 0.365 nan 8.370 nan 0.000 0.443 76 T N -0.501 114.117 114.554 0.107 0.000 3.084 76 T HA 0.478 4.831 4.350 0.004 0.000 0.270 76 T C 0.657 175.337 174.700 -0.033 0.000 1.008 76 T CA -0.252 61.820 62.100 -0.047 0.000 0.900 76 T CB 0.006 68.735 68.868 -0.232 0.000 1.084 76 T HN 0.430 nan 8.240 nan 0.000 0.538 77 A N 0.724 123.552 122.820 0.014 0.000 2.548 77 A HA 0.530 4.853 4.320 0.004 0.000 0.247 77 A C 1.739 179.349 177.584 0.043 0.000 1.067 77 A CA 0.480 52.529 52.037 0.020 0.000 0.757 77 A CB -1.082 17.938 19.000 0.035 0.000 0.996 77 A HN 1.546 nan 8.150 nan 0.000 0.504 78 G N 1.284 110.113 108.800 0.049 0.000 2.217 78 G HA2 -0.217 3.746 3.960 0.004 0.000 0.246 78 G HA3 -0.217 3.746 3.960 0.004 0.000 0.246 78 G C 0.534 175.512 174.900 0.130 0.000 0.990 78 G CA 0.559 45.707 45.100 0.079 0.000 0.627 78 G HN 0.769 nan 8.290 nan 0.000 0.522 79 Q N -0.373 119.489 119.800 0.104 0.000 2.164 79 Q HA 0.276 4.619 4.340 0.004 0.000 0.226 79 Q C 1.652 177.702 176.000 0.083 0.000 0.813 79 Q CA 0.572 56.481 55.803 0.178 0.000 0.978 79 Q CB 0.599 29.370 28.738 0.055 0.000 1.149 79 Q HN 0.599 nan 8.270 nan 0.000 0.489 80 E N 1.350 121.554 120.200 0.007 0.000 2.118 80 E HA -0.155 4.198 4.350 0.004 0.000 0.195 80 E C 1.830 178.351 176.600 -0.131 0.000 0.992 80 E CA 0.995 57.405 56.400 0.016 0.000 0.804 80 E CB -0.044 29.717 29.700 0.102 0.000 0.741 80 E HN 0.152 nan 8.360 nan 0.000 0.458 81 R N 0.003 120.313 120.500 -0.316 0.000 2.189 81 R HA -0.088 4.255 4.340 0.004 0.000 0.223 81 R C 0.027 175.882 176.300 -0.742 0.000 1.092 81 R CA 0.702 56.450 56.100 -0.586 0.000 0.989 81 R CB 0.082 29.887 30.300 -0.825 0.000 0.876 81 R HN 0.216 nan 8.270 nan 0.000 0.457 82 Y N 0.643 120.801 120.300 -0.238 0.000 2.821 82 Y HA 0.162 4.715 4.550 0.005 0.000 0.331 82 Y C 0.833 176.637 175.900 -0.161 0.000 1.251 82 Y CA -0.590 57.422 58.100 -0.146 0.000 1.494 82 Y CB 0.204 38.629 38.460 -0.059 0.000 1.493 82 Y HN 0.035 nan 8.280 nan 0.000 0.496 83 H N -0.627 118.509 119.070 0.109 0.000 2.491 83 H HA -0.102 4.456 4.556 0.004 0.000 0.290 83 H C 1.678 177.045 175.328 0.065 0.000 1.050 83 H CA 1.357 57.456 56.048 0.084 0.000 1.309 83 H CB 0.112 29.894 29.762 0.033 0.000 1.392 83 H HN 0.504 nan 8.280 nan 0.000 0.554 84 S N 0.667 116.472 115.700 0.174 0.000 2.603 84 S HA 0.006 4.479 4.470 0.004 0.000 0.229 84 S C 1.976 176.636 174.600 0.099 0.000 0.972 84 S CA 0.158 58.432 58.200 0.123 0.000 0.935 84 S CB -0.402 62.869 63.200 0.118 0.000 0.769 84 S HN 0.284 nan 8.310 nan 0.000 0.536 85 L N 0.702 121.988 121.223 0.105 0.000 2.478 85 L HA 0.125 4.468 4.340 0.004 0.000 0.223 85 L C 2.815 179.729 176.870 0.074 0.000 1.140 85 L CA 0.517 55.435 54.840 0.130 0.000 0.842 85 L CB -0.728 41.430 42.059 0.165 0.000 0.953 85 L HN 0.407 nan 8.230 nan 0.000 0.452 86 A N 1.402 124.168 122.820 -0.090 0.000 1.884 86 A HA -0.202 4.121 4.320 0.004 0.000 0.219 86 A C -0.045 177.333 177.584 -0.342 0.000 1.197 86 A CA 2.025 53.782 52.037 -0.465 0.000 0.637 86 A CB -1.859 16.954 19.000 -0.313 0.000 0.827 86 A HN 0.264 nan 8.150 nan 0.000 0.450 87 P HA -0.210 nan 4.420 nan 0.000 0.216 87 P C 1.862 179.179 177.300 0.029 0.000 1.154 87 P CA 1.755 64.865 63.100 0.016 0.000 0.865 87 P CB -0.168 31.558 31.700 0.043 0.000 0.789 88 M N -2.678 116.957 119.600 0.059 0.000 2.123 88 M HA -0.175 4.307 4.480 0.004 0.000 0.263 88 M C 1.944 178.252 176.300 0.013 0.000 1.069 88 M CA 1.870 57.211 55.300 0.069 0.000 1.133 88 M CB -0.457 32.216 32.600 0.122 0.000 1.356 88 M HN -0.129 nan 8.290 nan 0.000 0.415 89 Y N -0.806 119.477 120.300 -0.028 0.000 2.242 89 Y HA -0.237 4.316 4.550 0.005 0.000 0.291 89 Y C 1.929 177.807 175.900 -0.036 0.000 1.137 89 Y CA 1.576 59.664 58.100 -0.019 0.000 1.181 89 Y CB -0.382 38.096 38.460 0.030 0.000 0.989 89 Y HN 0.290 nan 8.280 nan 0.000 0.527 90 Y N -0.548 119.801 120.300 0.081 0.000 2.519 90 Y HA 0.082 4.634 4.550 0.004 0.000 0.287 90 Y C 1.398 177.255 175.900 -0.071 0.000 1.128 90 Y CA -0.320 57.780 58.100 0.001 0.000 1.282 90 Y CB -0.653 37.840 38.460 0.055 0.000 1.027 90 Y HN -0.116 nan 8.280 nan 0.000 0.551 91 R N 0.782 121.314 120.500 0.054 0.000 2.484 91 R HA 0.207 4.550 4.340 0.004 0.000 0.293 91 R C 1.088 177.328 176.300 -0.100 0.000 1.023 91 R CA 1.036 57.131 56.100 -0.007 0.000 1.037 91 R CB -0.164 30.129 30.300 -0.011 0.000 0.951 91 R HN 0.600 nan 8.270 nan 0.000 0.418 92 G N 2.299 111.062 108.800 -0.061 0.000 2.155 92 G HA2 -0.331 3.632 3.960 0.004 0.000 0.257 92 G HA3 -0.331 3.632 3.960 0.004 0.000 0.257 92 G C 0.004 174.842 174.900 -0.103 0.000 0.983 92 G CA 0.332 45.385 45.100 -0.080 0.000 0.676 92 G HN 0.898 nan 8.290 nan 0.000 0.528 93 A N -0.833 121.930 122.820 -0.095 0.000 2.328 93 A HA 0.743 5.066 4.320 0.004 0.000 0.284 93 A C 0.905 178.475 177.584 -0.023 0.000 1.160 93 A CA 0.367 52.356 52.037 -0.079 0.000 0.818 93 A CB 0.673 19.633 19.000 -0.068 0.000 1.087 93 A HN 0.303 nan 8.150 nan 0.000 0.504 94 Q N 0.631 120.441 119.800 0.017 0.000 2.378 94 Q HA 0.459 4.802 4.340 0.004 0.000 0.216 94 Q C 0.321 176.288 176.000 -0.055 0.000 0.892 94 Q CA 1.136 56.936 55.803 -0.006 0.000 0.931 94 Q CB 0.793 29.552 28.738 0.035 0.000 1.086 94 Q HN 0.910 nan 8.270 nan 0.000 0.528 95 A N -0.398 122.408 122.820 -0.022 0.000 2.587 95 A HA 0.926 5.249 4.320 0.004 0.000 0.293 95 A C -1.566 175.980 177.584 -0.063 0.000 1.087 95 A CA -0.283 51.723 52.037 -0.051 0.000 0.692 95 A CB 1.502 20.489 19.000 -0.022 0.000 1.291 95 A HN 0.071 nan 8.150 nan 0.000 0.407 96 A N 0.520 123.279 122.820 -0.102 0.000 2.549 96 A HA 0.753 5.076 4.320 0.004 0.000 0.297 96 A C -1.334 176.172 177.584 -0.130 0.000 1.061 96 A CA -0.320 51.657 52.037 -0.099 0.000 0.690 96 A CB 0.922 19.850 19.000 -0.120 0.000 1.287 96 A HN 0.837 nan 8.150 nan 0.000 0.402 97 I N 2.091 122.582 120.570 -0.132 0.000 2.382 97 I HA 0.379 4.551 4.170 0.004 0.000 0.286 97 I C -0.720 175.345 176.117 -0.087 0.000 1.002 97 I CA -0.935 60.274 61.300 -0.151 0.000 1.135 97 I CB 1.896 39.741 38.000 -0.258 0.000 1.288 97 I HN 0.325 nan 8.210 nan 0.000 0.448 98 V N 7.307 127.205 119.914 -0.026 0.000 2.383 98 V HA 0.337 4.460 4.120 0.004 0.000 0.275 98 V C 0.155 176.296 176.094 0.078 0.000 1.036 98 V CA -0.585 61.726 62.300 0.018 0.000 0.889 98 V CB 1.556 33.448 31.823 0.115 0.000 0.985 98 V HN 0.398 nan 8.190 nan 0.000 0.459 99 V N 6.204 126.138 119.914 0.033 0.000 2.513 99 V HA 0.600 4.722 4.120 0.004 0.000 0.299 99 V C -0.492 175.704 176.094 0.169 0.000 1.035 99 V CA -0.656 61.671 62.300 0.044 0.000 0.889 99 V CB 1.312 33.113 31.823 -0.037 0.000 0.988 99 V HN 0.882 nan 8.190 nan 0.000 0.440 100 Y N 0.776 121.137 120.300 0.102 0.000 2.693 100 Y HA 0.855 5.407 4.550 0.003 0.000 0.331 100 Y C -0.888 175.072 175.900 0.100 0.000 1.092 100 Y CA -1.513 56.666 58.100 0.131 0.000 1.131 100 Y CB 1.519 40.112 38.460 0.223 0.000 1.318 100 Y HN 0.511 nan 8.280 nan 0.000 0.510 101 D N 1.320 121.814 120.400 0.156 0.000 2.344 101 D HA 0.197 4.840 4.640 0.004 0.000 0.239 101 D C 0.672 177.065 176.300 0.154 0.000 1.064 101 D CA -0.730 53.299 54.000 0.049 0.000 0.829 101 D CB 1.267 42.124 40.800 0.095 0.000 1.129 101 D HN 0.782 nan 8.370 nan 0.000 0.506 102 I N 1.435 122.021 120.570 0.027 0.000 2.916 102 I HA -0.070 4.103 4.170 0.004 0.000 0.267 102 I C 1.340 177.527 176.117 0.116 0.000 1.263 102 I CA 1.245 62.630 61.300 0.141 0.000 1.471 102 I CB -0.419 37.621 38.000 0.066 0.000 1.089 102 I HN 0.340 nan 8.210 nan 0.000 0.468 103 T N -2.077 112.529 114.554 0.087 0.000 3.107 103 T HA 0.095 4.448 4.350 0.004 0.000 0.249 103 T C 0.670 175.418 174.700 0.081 0.000 1.096 103 T CA -0.184 61.958 62.100 0.069 0.000 1.012 103 T CB -0.401 68.498 68.868 0.051 0.000 0.977 103 T HN 0.413 nan 8.240 nan 0.000 0.527 104 N N 0.946 119.716 118.700 0.116 0.000 2.577 104 N HA 0.135 4.877 4.740 0.004 0.000 0.275 104 N C 0.696 176.292 175.510 0.143 0.000 1.091 104 N CA -0.238 52.881 53.050 0.116 0.000 0.843 104 N CB 2.017 40.575 38.487 0.119 0.000 1.295 104 N HN 0.111 nan 8.380 nan 0.000 0.530 105 Q N 2.025 121.885 119.800 0.100 0.000 2.135 105 Q HA -0.141 4.202 4.340 0.004 0.000 0.204 105 Q C 1.426 177.495 176.000 0.116 0.000 0.981 105 Q CA 2.041 57.904 55.803 0.098 0.000 0.856 105 Q CB -0.290 28.482 28.738 0.057 0.000 0.902 105 Q HN 0.746 nan 8.270 nan 0.000 0.425 106 E N 0.033 120.285 120.200 0.086 0.000 2.160 106 E HA -0.191 4.161 4.350 0.004 0.000 0.195 106 E C 1.991 178.644 176.600 0.089 0.000 0.991 106 E CA 2.047 58.485 56.400 0.063 0.000 0.810 106 E CB -0.425 29.307 29.700 0.053 0.000 0.742 106 E HN 0.809 nan 8.360 nan 0.000 0.466 107 T N -1.662 112.984 114.554 0.153 0.000 2.951 107 T HA -0.112 4.241 4.350 0.004 0.000 0.268 107 T C 1.815 176.657 174.700 0.236 0.000 1.073 107 T CA 0.848 63.080 62.100 0.219 0.000 1.134 107 T CB -0.586 68.439 68.868 0.263 0.000 0.884 107 T HN 0.160 nan 8.240 nan 0.000 0.479 108 F N 2.723 122.651 119.950 -0.038 0.000 2.128 108 F HA 0.297 4.826 4.527 0.003 0.000 0.295 108 F C 2.611 178.244 175.800 -0.278 0.000 1.100 108 F CA 0.515 58.305 58.000 -0.349 0.000 1.260 108 F CB -0.991 37.672 39.000 -0.561 0.000 1.009 108 F HN 0.254 nan 8.300 nan 0.000 0.476 109 A N 1.265 123.933 122.820 -0.253 0.000 1.892 109 A HA -0.228 4.095 4.320 0.004 0.000 0.218 109 A C 2.362 179.788 177.584 -0.264 0.000 1.188 109 A CA 1.817 53.662 52.037 -0.319 0.000 0.631 109 A CB -0.742 18.168 19.000 -0.150 0.000 0.822 109 A HN 0.345 nan 8.150 nan 0.000 0.447 110 R N -0.420 120.012 120.500 -0.113 0.000 2.103 110 R HA -0.166 4.177 4.340 0.004 0.000 0.242 110 R C 2.428 178.776 176.300 0.079 0.000 1.142 110 R CA 1.540 57.608 56.100 -0.053 0.000 0.960 110 R CB -1.404 28.972 30.300 0.127 0.000 0.858 110 R HN 0.570 nan 8.270 nan 0.000 0.439 111 A N 1.675 124.572 122.820 0.128 0.000 1.948 111 A HA -0.215 4.108 4.320 0.004 0.000 0.220 111 A C 2.113 179.711 177.584 0.024 0.000 1.177 111 A CA 1.787 53.940 52.037 0.193 0.000 0.636 111 A CB -0.370 18.690 19.000 0.101 0.000 0.815 111 A HN 0.315 nan 8.150 nan 0.000 0.449 112 K N -0.626 119.598 120.400 -0.293 0.000 2.097 112 K HA -0.135 4.188 4.320 0.004 0.000 0.206 112 K C 2.259 178.795 176.600 -0.106 0.000 1.049 112 K CA 1.771 57.898 56.287 -0.266 0.000 0.933 112 K CB -0.493 31.698 32.500 -0.516 0.000 0.717 112 K HN 0.771 nan 8.250 nan 0.000 0.442 113 T N -1.317 113.135 114.554 -0.170 0.000 2.788 113 T HA -0.174 4.179 4.350 0.004 0.000 0.268 113 T C 1.657 176.255 174.700 -0.171 0.000 1.044 113 T CA 0.673 62.633 62.100 -0.234 0.000 1.139 113 T CB -0.260 68.362 68.868 -0.409 0.000 0.867 113 T HN 0.292 nan 8.240 nan 0.000 0.454 114 W N 1.083 122.378 121.300 -0.009 0.000 2.453 114 W HA 0.118 4.780 4.660 0.003 0.000 0.289 114 W C 2.511 179.042 176.519 0.020 0.000 1.215 114 W CA -0.077 57.294 57.345 0.044 0.000 1.297 114 W CB -0.767 28.739 29.460 0.076 0.000 1.113 114 W HN 0.167 nan 8.180 nan 0.000 0.551 115 V N 1.082 121.134 119.914 0.231 0.000 2.252 115 V HA -0.354 3.768 4.120 0.004 0.000 0.249 115 V C 2.357 178.491 176.094 0.067 0.000 1.056 115 V CA 2.081 64.459 62.300 0.130 0.000 1.022 115 V CB -0.879 31.043 31.823 0.166 0.000 0.641 115 V HN 0.092 nan 8.190 nan 0.000 0.445 116 K N -0.396 120.033 120.400 0.048 0.000 2.044 116 K HA -0.287 4.036 4.320 0.004 0.000 0.210 116 K C 2.280 178.889 176.600 0.015 0.000 1.049 116 K CA 2.096 58.386 56.287 0.006 0.000 0.927 116 K CB -0.265 32.215 32.500 -0.032 0.000 0.713 116 K HN 0.591 nan 8.250 nan 0.000 0.443 117 E N 0.995 121.219 120.200 0.041 0.000 2.085 117 E HA -0.207 4.146 4.350 0.004 0.000 0.194 117 E C 2.045 178.715 176.600 0.117 0.000 0.994 117 E CA 0.994 57.455 56.400 0.102 0.000 0.801 117 E CB -0.017 29.794 29.700 0.185 0.000 0.743 117 E HN 0.223 nan 8.360 nan 0.000 0.453 118 L N 0.442 121.688 121.223 0.038 0.000 2.046 118 L HA -0.237 4.106 4.340 0.004 0.000 0.208 118 L C 2.753 179.571 176.870 -0.086 0.000 1.077 118 L CA 1.463 56.210 54.840 -0.155 0.000 0.747 118 L CB -0.363 41.581 42.059 -0.191 0.000 0.896 118 L HN 0.218 nan 8.230 nan 0.000 0.432 119 Q N -0.459 119.317 119.800 -0.039 0.000 2.124 119 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 119 Q C 2.320 178.313 176.000 -0.013 0.000 0.977 119 Q CA 1.417 57.200 55.803 -0.033 0.000 0.850 119 Q CB -0.031 28.690 28.738 -0.030 0.000 0.901 119 Q HN 0.455 nan 8.270 nan 0.000 0.429 120 R N -0.350 120.155 120.500 0.009 0.000 2.161 120 R HA -0.010 4.333 4.340 0.004 0.000 0.213 120 R C 1.713 178.043 176.300 0.051 0.000 1.055 120 R CA 0.886 57.000 56.100 0.023 0.000 0.996 120 R CB 0.258 30.571 30.300 0.023 0.000 0.901 120 R HN 0.301 nan 8.270 nan 0.000 0.456 121 Q N -0.906 118.945 119.800 0.085 0.000 2.342 121 Q HA 0.279 4.621 4.340 0.004 0.000 0.261 121 Q C 0.208 176.316 176.000 0.181 0.000 0.841 121 Q CA -0.087 55.812 55.803 0.161 0.000 0.969 121 Q CB 1.096 30.002 28.738 0.278 0.000 1.136 121 Q HN 0.128 nan 8.270 nan 0.000 0.528 122 A N 1.082 123.939 122.820 0.062 0.000 2.249 122 A HA 0.435 4.758 4.320 0.004 0.000 0.281 122 A C 0.168 177.750 177.584 -0.002 0.000 1.127 122 A CA -0.382 51.649 52.037 -0.010 0.000 0.833 122 A CB 0.421 19.241 19.000 -0.299 0.000 1.140 122 A HN 0.110 nan 8.150 nan 0.000 0.502 123 S N 1.031 116.725 115.700 -0.010 0.000 2.560 123 S HA 0.210 4.682 4.470 0.004 0.000 0.284 123 S C -1.652 172.932 174.600 -0.026 0.000 1.327 123 S CA -0.368 57.827 58.200 -0.007 0.000 1.055 123 S CB 0.424 63.620 63.200 -0.006 0.000 0.868 123 S HN 0.515 nan 8.310 nan 0.000 0.506 124 P HA -0.067 nan 4.420 nan 0.000 0.222 124 P C 1.121 178.401 177.300 -0.033 0.000 1.147 124 P CA 0.781 63.867 63.100 -0.024 0.000 0.790 124 P CB -0.053 31.638 31.700 -0.015 0.000 0.780 125 S N -1.625 114.056 115.700 -0.031 0.000 2.603 125 S HA 0.047 4.519 4.470 0.004 0.000 0.220 125 S C 0.805 175.372 174.600 -0.055 0.000 0.967 125 S CA -0.406 57.772 58.200 -0.037 0.000 0.920 125 S CB -1.065 62.120 63.200 -0.025 0.000 0.773 125 S HN 0.092 nan 8.310 nan 0.000 0.529 126 I N 2.685 123.217 120.570 -0.064 0.000 2.710 126 I HA 0.057 4.230 4.170 0.004 0.000 0.286 126 I C -0.562 175.501 176.117 -0.090 0.000 1.181 126 I CA -0.120 61.130 61.300 -0.083 0.000 1.430 126 I CB 0.767 38.703 38.000 -0.107 0.000 1.367 126 I HN -0.007 nan 8.210 nan 0.000 0.577 127 V N 8.955 128.810 119.914 -0.099 0.000 2.385 127 V HA 0.283 4.405 4.120 0.004 0.000 0.269 127 V C 0.272 176.305 176.094 -0.101 0.000 1.043 127 V CA -0.252 61.989 62.300 -0.098 0.000 0.906 127 V CB 0.886 32.645 31.823 -0.107 0.000 0.995 127 V HN 0.432 nan 8.190 nan 0.000 0.467 128 I N 4.515 125.030 120.570 -0.092 0.000 2.354 128 I HA 0.734 4.906 4.170 0.004 0.000 0.292 128 I C 0.318 176.392 176.117 -0.073 0.000 0.989 128 I CA -0.375 60.874 61.300 -0.086 0.000 1.188 128 I CB 1.726 39.683 38.000 -0.072 0.000 1.342 128 I HN 0.642 nan 8.210 nan 0.000 0.457 129 A N 6.407 129.176 122.820 -0.084 0.000 2.355 129 A HA 0.811 5.134 4.320 0.004 0.000 0.324 129 A C -1.241 176.344 177.584 0.002 0.000 1.117 129 A CA -0.539 51.460 52.037 -0.065 0.000 0.785 129 A CB 1.592 20.493 19.000 -0.165 0.000 1.254 129 A HN 0.604 nan 8.150 nan 0.000 0.453 130 L N 1.850 123.138 121.223 0.109 0.000 2.296 130 L HA 0.755 5.098 4.340 0.004 0.000 0.286 130 L C 0.085 177.109 176.870 0.257 0.000 1.023 130 L CA -0.036 54.955 54.840 0.253 0.000 0.812 130 L CB 1.370 43.670 42.059 0.400 0.000 1.223 130 L HN 0.844 nan 8.230 nan 0.000 0.421 131 A N 3.685 126.591 122.820 0.143 0.000 2.291 131 A HA 0.703 5.025 4.320 0.004 0.000 0.311 131 A C 0.144 177.607 177.584 -0.201 0.000 1.224 131 A CA -0.131 51.881 52.037 -0.042 0.000 0.821 131 A CB 0.793 19.708 19.000 -0.141 0.000 1.172 131 A HN 0.865 nan 8.150 nan 0.000 0.494 132 G N 2.301 110.916 108.800 -0.309 0.000 2.530 132 G HA2 0.386 4.349 3.960 0.004 0.000 0.313 132 G HA3 0.386 4.349 3.960 0.004 0.000 0.313 132 G C -0.058 174.564 174.900 -0.463 0.000 0.971 132 G CA -0.283 44.311 45.100 -0.843 0.000 1.237 132 G HN 0.718 nan 8.290 nan 0.000 0.446 133 N N 1.206 119.645 118.700 -0.435 0.000 2.458 133 N HA 0.288 5.031 4.740 0.004 0.000 0.271 133 N C 0.766 176.181 175.510 -0.158 0.000 1.210 133 N CA -0.532 52.383 53.050 -0.225 0.000 0.978 133 N CB 0.509 38.904 38.487 -0.155 0.000 1.206 133 N HN 0.473 nan 8.380 nan 0.000 0.536 134 K N -0.753 119.579 120.400 -0.114 0.000 3.230 134 K HA -0.201 4.122 4.320 0.004 0.000 0.285 134 K C 0.332 176.888 176.600 -0.072 0.000 1.196 134 K CA 0.613 56.849 56.287 -0.085 0.000 0.838 134 K CB -2.087 30.386 32.500 -0.045 0.000 1.262 134 K HN 0.524 nan 8.250 nan 0.000 0.492 135 A N 1.682 124.453 122.820 -0.083 0.000 2.178 135 A HA -0.195 4.128 4.320 0.004 0.000 0.218 135 A C 1.913 179.468 177.584 -0.049 0.000 1.157 135 A CA 1.716 53.723 52.037 -0.051 0.000 0.689 135 A CB -0.327 18.645 19.000 -0.047 0.000 0.787 135 A HN 0.623 nan 8.150 nan 0.000 0.465 136 D N 0.146 120.501 120.400 -0.074 0.000 2.309 136 D HA -0.131 4.511 4.640 0.004 0.000 0.212 136 D C 1.009 177.281 176.300 -0.045 0.000 0.968 136 D CA 0.728 54.685 54.000 -0.072 0.000 0.882 136 D CB -0.283 40.450 40.800 -0.110 0.000 0.918 136 D HN 0.513 nan 8.370 nan 0.000 0.503 137 L N 0.624 121.826 121.223 -0.034 0.000 2.912 137 L HA 0.355 4.697 4.340 0.004 0.000 0.240 137 L C 2.110 178.980 176.870 -0.000 0.000 1.262 137 L CA -0.359 54.474 54.840 -0.012 0.000 1.058 137 L CB 0.304 42.361 42.059 -0.004 0.000 1.383 137 L HN -0.062 nan 8.230 nan 0.000 0.512 138 A N 1.487 124.305 122.820 -0.003 0.000 2.032 138 A HA -0.243 4.079 4.320 0.004 0.000 0.221 138 A C 2.187 179.778 177.584 0.011 0.000 1.165 138 A CA 2.041 54.083 52.037 0.008 0.000 0.645 138 A CB -0.471 18.531 19.000 0.002 0.000 0.807 138 A HN 0.731 nan 8.150 nan 0.000 0.453 139 N N 0.318 119.022 118.700 0.006 0.000 2.223 139 N HA -0.175 4.568 4.740 0.004 0.000 0.185 139 N C 0.900 176.419 175.510 0.014 0.000 1.016 139 N CA 1.584 54.639 53.050 0.009 0.000 0.863 139 N CB -0.409 38.082 38.487 0.007 0.000 0.983 139 N HN 0.529 nan 8.380 nan 0.000 0.429 140 K N 0.490 120.900 120.400 0.017 0.000 2.469 140 K HA 0.128 4.451 4.320 0.004 0.000 0.201 140 K C 0.321 176.938 176.600 0.028 0.000 1.028 140 K CA -0.405 55.895 56.287 0.023 0.000 1.170 140 K CB 0.375 32.890 32.500 0.026 0.000 0.874 140 K HN 0.159 nan 8.250 nan 0.000 0.507 141 R N 1.440 121.956 120.500 0.028 0.000 2.502 141 R HA -0.014 4.329 4.340 0.004 0.000 0.292 141 R C 0.399 176.717 176.300 0.030 0.000 0.998 141 R CA 0.494 56.615 56.100 0.035 0.000 1.056 141 R CB 0.432 30.756 30.300 0.039 0.000 0.939 141 R HN 0.090 nan 8.270 nan 0.000 0.411 142 M N 3.834 123.454 119.600 0.033 0.000 2.279 142 M HA 0.146 4.628 4.480 0.004 0.000 0.306 142 M C -0.500 175.792 176.300 -0.013 0.000 0.965 142 M CA 0.132 55.444 55.300 0.019 0.000 1.038 142 M CB 0.844 33.462 32.600 0.031 0.000 1.636 142 M HN 0.221 nan 8.290 nan 0.000 0.574 143 V N 2.737 122.637 119.914 -0.023 0.000 2.357 143 V HA 0.259 4.381 4.120 0.004 0.000 0.284 143 V C 0.132 176.153 176.094 -0.122 0.000 1.018 143 V CA -0.898 61.306 62.300 -0.160 0.000 0.841 143 V CB 1.580 33.264 31.823 -0.232 0.000 0.991 143 V HN 0.157 nan 8.190 nan 0.000 0.437 144 E N 2.924 123.033 120.200 -0.151 0.000 2.360 144 E HA 0.026 4.378 4.350 0.004 0.000 0.269 144 E C 0.535 177.115 176.600 -0.032 0.000 1.022 144 E CA -0.088 56.284 56.400 -0.046 0.000 0.887 144 E CB 1.016 30.695 29.700 -0.036 0.000 0.990 144 E HN 0.711 nan 8.360 nan 0.000 0.426 145 Y N 3.154 123.456 120.300 0.003 0.000 2.151 145 Y HA -0.299 4.253 4.550 0.004 0.000 0.284 145 Y C 1.635 177.563 175.900 0.048 0.000 1.166 145 Y CA 2.257 60.421 58.100 0.106 0.000 1.163 145 Y CB 0.370 38.908 38.460 0.130 0.000 0.974 145 Y HN 0.502 nan 8.280 nan 0.000 0.511 146 E N 0.016 120.344 120.200 0.213 0.000 2.150 146 E HA -0.175 4.178 4.350 0.004 0.000 0.193 146 E C 2.043 178.630 176.600 -0.021 0.000 0.985 146 E CA 1.260 57.733 56.400 0.123 0.000 0.814 146 E CB -0.222 29.539 29.700 0.103 0.000 0.752 146 E HN 0.628 nan 8.360 nan 0.000 0.466 147 E N 0.381 120.529 120.200 -0.086 0.000 2.047 147 E HA -0.173 4.180 4.350 0.004 0.000 0.191 147 E C 1.967 178.454 176.600 -0.188 0.000 0.987 147 E CA 1.076 57.400 56.400 -0.128 0.000 0.799 147 E CB -0.100 29.488 29.700 -0.186 0.000 0.752 147 E HN 0.250 nan 8.360 nan 0.000 0.449 148 A N 0.615 123.163 122.820 -0.454 0.000 1.930 148 A HA -0.234 4.088 4.320 0.004 0.000 0.217 148 A C 2.112 179.254 177.584 -0.738 0.000 1.175 148 A CA 1.706 53.390 52.037 -0.587 0.000 0.627 148 A CB -0.605 17.877 19.000 -0.863 0.000 0.815 148 A HN 0.307 nan 8.150 nan 0.000 0.443 149 Q N 0.045 119.407 119.800 -0.729 0.000 2.050 149 Q HA -0.068 4.275 4.340 0.004 0.000 0.202 149 Q C 2.075 177.981 176.000 -0.157 0.000 0.980 149 Q CA 2.348 57.909 55.803 -0.404 0.000 0.840 149 Q CB -0.651 28.075 28.738 -0.021 0.000 0.898 149 Q HN 0.541 nan 8.270 nan 0.000 0.424 150 A N -0.516 122.258 122.820 -0.077 0.000 1.908 150 A HA -0.222 4.101 4.320 0.004 0.000 0.218 150 A C 2.061 179.634 177.584 -0.017 0.000 1.181 150 A CA 1.695 53.719 52.037 -0.022 0.000 0.627 150 A CB -1.200 17.806 19.000 0.010 0.000 0.818 150 A HN 0.676 nan 8.150 nan 0.000 0.445 151 Y N 0.561 120.802 120.300 -0.098 0.000 2.200 151 Y HA -0.041 4.512 4.550 0.006 0.000 0.290 151 Y C 2.607 178.450 175.900 -0.095 0.000 1.137 151 Y CA 1.209 59.264 58.100 -0.075 0.000 1.163 151 Y CB -0.625 37.831 38.460 -0.007 0.000 0.988 151 Y HN 0.300 nan 8.280 nan 0.000 0.518 152 A N 0.354 123.022 122.820 -0.252 0.000 1.877 152 A HA -0.198 4.124 4.320 0.004 0.000 0.216 152 A C 1.948 179.406 177.584 -0.210 0.000 1.186 152 A CA 2.044 53.928 52.037 -0.255 0.000 0.620 152 A CB -0.948 17.988 19.000 -0.107 0.000 0.822 152 A HN 0.545 nan 8.150 nan 0.000 0.443 153 D N 0.399 120.718 120.400 -0.135 0.000 2.104 153 D HA -0.132 4.510 4.640 0.004 0.000 0.194 153 D C 1.259 177.483 176.300 -0.126 0.000 0.994 153 D CA 1.506 55.452 54.000 -0.090 0.000 0.830 153 D CB -0.532 40.241 40.800 -0.044 0.000 0.959 153 D HN 0.381 nan 8.370 nan 0.000 0.452 154 D N 0.069 120.371 120.400 -0.162 0.000 2.265 154 D HA -0.077 4.565 4.640 0.004 0.000 0.208 154 D C 0.966 177.138 176.300 -0.213 0.000 0.977 154 D CA 0.644 54.546 54.000 -0.163 0.000 0.871 154 D CB -0.162 40.549 40.800 -0.147 0.000 0.925 154 D HN 0.260 nan 8.370 nan 0.000 0.485 155 N N -0.296 118.218 118.700 -0.309 0.000 2.204 155 N HA 0.017 4.760 4.740 0.004 0.000 0.219 155 N C -0.510 174.886 175.510 -0.191 0.000 1.151 155 N CA 0.049 52.925 53.050 -0.290 0.000 0.867 155 N CB 0.867 39.064 38.487 -0.483 0.000 1.043 155 N HN -0.204 nan 8.380 nan 0.000 0.516 156 S N 0.729 116.341 115.700 -0.146 0.000 3.614 156 S HA -0.163 4.309 4.470 0.004 0.000 0.360 156 S C 0.071 174.617 174.600 -0.088 0.000 1.023 156 S CA 0.523 58.665 58.200 -0.096 0.000 1.114 156 S CB -1.721 61.432 63.200 -0.078 0.000 0.907 156 S HN 0.344 nan 8.310 nan 0.000 0.470 157 L N 0.380 121.544 121.223 -0.098 0.000 2.334 157 L HA 0.581 4.924 4.340 0.004 0.000 0.275 157 L C 0.709 177.577 176.870 -0.003 0.000 1.036 157 L CA -0.996 53.809 54.840 -0.058 0.000 0.807 157 L CB 0.797 42.818 42.059 -0.063 0.000 1.231 157 L HN 0.150 nan 8.230 nan 0.000 0.438 158 L N 2.181 123.406 121.223 0.004 0.000 2.439 158 L HA 0.260 4.603 4.340 0.004 0.000 0.269 158 L C -0.676 176.269 176.870 0.125 0.000 1.179 158 L CA 0.314 55.171 54.840 0.028 0.000 0.828 158 L CB 0.488 42.527 42.059 -0.035 0.000 1.106 158 L HN 0.407 nan 8.230 nan 0.000 0.467 159 F N 4.085 124.011 119.950 -0.040 0.000 2.573 159 F HA 0.659 5.189 4.527 0.004 0.000 0.316 159 F C -0.960 174.819 175.800 -0.036 0.000 1.148 159 F CA -0.794 57.186 58.000 -0.032 0.000 0.940 159 F CB 1.444 40.427 39.000 -0.028 0.000 1.214 159 F HN 0.310 nan 8.300 nan 0.000 0.448 160 M N 4.154 123.283 119.600 -0.786 0.000 2.531 160 M HA 0.349 4.831 4.480 0.004 0.000 0.286 160 M C -1.112 174.670 176.300 -0.864 0.000 1.232 160 M CA -0.736 54.062 55.300 -0.837 0.000 0.877 160 M CB 2.966 35.354 32.600 -0.353 0.000 1.726 160 M HN 0.540 nan 8.290 nan 0.000 0.463 161 E N 1.496 121.343 120.200 -0.588 0.000 2.301 161 E HA 0.447 4.800 4.350 0.004 0.000 0.275 161 E C -0.606 175.883 176.600 -0.186 0.000 1.030 161 E CA -0.177 56.059 56.400 -0.274 0.000 0.852 161 E CB 1.550 31.242 29.700 -0.013 0.000 1.060 161 E HN 0.652 nan 8.360 nan 0.000 0.401 162 T N -1.094 113.358 114.554 -0.169 0.000 2.906 162 T HA 0.517 4.869 4.350 0.004 0.000 0.295 162 T C -0.529 174.099 174.700 -0.121 0.000 1.075 162 T CA -0.933 61.087 62.100 -0.134 0.000 1.005 162 T CB 1.813 70.601 68.868 -0.133 0.000 1.136 162 T HN 0.215 nan 8.240 nan 0.000 0.498 163 S N -0.106 115.526 115.700 -0.112 0.000 2.789 163 S HA 0.585 5.058 4.470 0.004 0.000 0.286 163 S C 1.193 175.695 174.600 -0.165 0.000 1.153 163 S CA -0.150 57.962 58.200 -0.147 0.000 1.084 163 S CB 0.507 63.612 63.200 -0.159 0.000 1.036 163 S HN 1.137 nan 8.310 nan 0.000 0.484 164 A N 4.950 127.675 122.820 -0.158 0.000 1.940 164 A HA -0.091 4.231 4.320 0.004 0.000 0.219 164 A C 1.997 179.292 177.584 -0.482 0.000 1.176 164 A CA 1.879 53.832 52.037 -0.140 0.000 0.631 164 A CB -0.498 18.523 19.000 0.035 0.000 0.814 164 A HN 0.820 nan 8.150 nan 0.000 0.446 165 K N -0.572 119.315 120.400 -0.855 0.000 2.057 165 K HA -0.150 4.172 4.320 0.004 0.000 0.207 165 K C 1.889 178.094 176.600 -0.659 0.000 1.049 165 K CA 1.967 57.402 56.287 -1.420 0.000 0.931 165 K CB -0.186 31.714 32.500 -1.001 0.000 0.714 165 K HN 0.628 nan 8.250 nan 0.000 0.440 166 T N -3.894 110.442 114.554 -0.364 0.000 3.022 166 T HA 0.376 4.729 4.350 0.004 0.000 0.250 166 T C 0.984 175.609 174.700 -0.125 0.000 1.060 166 T CA 0.461 62.443 62.100 -0.196 0.000 1.013 166 T CB 0.575 69.358 68.868 -0.141 0.000 0.982 166 T HN 0.300 nan 8.240 nan 0.000 0.508 167 A N 0.898 123.644 122.820 -0.123 0.000 3.384 167 A HA -0.189 4.134 4.320 0.004 0.000 0.260 167 A C 0.635 178.200 177.584 -0.031 0.000 1.168 167 A CA 0.854 52.864 52.037 -0.045 0.000 1.253 167 A CB -2.686 16.309 19.000 -0.008 0.000 1.122 167 A HN 0.706 nan 8.150 nan 0.000 0.934 168 M N 0.560 120.125 119.600 -0.059 0.000 2.409 168 M HA 0.095 4.577 4.480 0.004 0.000 0.376 168 M C 0.954 177.226 176.300 -0.046 0.000 1.631 168 M CA 1.781 57.051 55.300 -0.050 0.000 0.987 168 M CB -0.376 32.185 32.600 -0.065 0.000 2.090 168 M HN 0.587 nan 8.290 nan 0.000 0.474 169 N N 1.531 120.213 118.700 -0.028 0.000 2.936 169 N HA -0.188 4.555 4.740 0.004 0.000 0.236 169 N C 0.496 175.995 175.510 -0.018 0.000 0.930 169 N CA 1.075 54.105 53.050 -0.035 0.000 0.966 169 N CB -1.586 36.856 38.487 -0.075 0.000 1.090 169 N HN 0.539 nan 8.380 nan 0.000 0.592 170 V N 0.906 120.836 119.914 0.027 0.000 2.244 170 V HA -0.186 3.937 4.120 0.004 0.000 0.244 170 V C 2.030 178.235 176.094 0.185 0.000 1.042 170 V CA 2.177 64.534 62.300 0.094 0.000 1.006 170 V CB -0.329 31.577 31.823 0.138 0.000 0.641 170 V HN 0.328 nan 8.190 nan 0.000 0.446 171 N N 0.509 119.339 118.700 0.217 0.000 2.149 171 N HA -0.163 4.579 4.740 0.004 0.000 0.188 171 N C 1.475 177.095 175.510 0.183 0.000 1.019 171 N CA 1.580 54.804 53.050 0.290 0.000 0.857 171 N CB -0.512 38.142 38.487 0.279 0.000 0.997 171 N HN 0.475 nan 8.380 nan 0.000 0.426 172 D N 0.071 120.528 120.400 0.095 0.000 2.224 172 D HA -0.059 4.583 4.640 0.004 0.000 0.205 172 D C 1.940 178.232 176.300 -0.015 0.000 0.965 172 D CA 0.132 54.161 54.000 0.047 0.000 0.852 172 D CB -0.156 40.655 40.800 0.018 0.000 0.947 172 D HN 0.126 nan 8.370 nan 0.000 0.494 173 L N -0.250 120.924 121.223 -0.082 0.000 2.027 173 L HA -0.073 4.269 4.340 0.004 0.000 0.206 173 L C 1.881 178.563 176.870 -0.312 0.000 1.074 173 L CA 1.506 56.208 54.840 -0.231 0.000 0.745 173 L CB -0.776 41.069 42.059 -0.357 0.000 0.898 173 L HN -0.107 nan 8.230 nan 0.000 0.433 174 F N -1.161 118.588 119.950 -0.335 0.000 2.171 174 F HA -0.200 4.329 4.527 0.004 0.000 0.300 174 F C 2.265 178.035 175.800 -0.050 0.000 1.090 174 F CA 1.396 59.136 58.000 -0.434 0.000 1.293 174 F CB -0.658 37.752 39.000 -0.985 0.000 1.013 174 F HN 0.159 nan 8.300 nan 0.000 0.486 175 L N 0.474 121.809 121.223 0.187 0.000 2.046 175 L HA -0.099 4.244 4.340 0.004 0.000 0.208 175 L C 2.396 179.333 176.870 0.112 0.000 1.077 175 L CA 1.951 56.904 54.840 0.188 0.000 0.747 175 L CB -1.144 41.003 42.059 0.146 0.000 0.896 175 L HN 0.039 nan 8.230 nan 0.000 0.432 176 A N -0.269 122.570 122.820 0.033 0.000 1.933 176 A HA -0.183 4.140 4.320 0.004 0.000 0.218 176 A C 2.256 179.839 177.584 -0.001 0.000 1.175 176 A CA 2.144 54.181 52.037 0.001 0.000 0.628 176 A CB -0.909 18.067 19.000 -0.041 0.000 0.814 176 A HN 0.543 nan 8.150 nan 0.000 0.444 177 I N -0.327 120.229 120.570 -0.023 0.000 2.252 177 I HA -0.248 3.924 4.170 0.004 0.000 0.245 177 I C 2.967 179.149 176.117 0.108 0.000 1.102 177 I CA 0.980 62.271 61.300 -0.015 0.000 1.385 177 I CB -0.356 37.562 38.000 -0.135 0.000 1.064 177 I HN 0.339 nan 8.210 nan 0.000 0.414 178 A N 0.852 123.835 122.820 0.271 0.000 1.908 178 A HA -0.241 4.082 4.320 0.004 0.000 0.218 178 A C 2.300 179.942 177.584 0.095 0.000 1.181 178 A CA 1.712 53.899 52.037 0.249 0.000 0.627 178 A CB -0.493 18.692 19.000 0.308 0.000 0.818 178 A HN 0.340 nan 8.150 nan 0.000 0.445 179 K N -0.653 119.794 120.400 0.078 0.000 2.211 179 K HA -0.070 4.253 4.320 0.004 0.000 0.203 179 K C 1.573 178.179 176.600 0.009 0.000 1.050 179 K CA 1.037 57.349 56.287 0.042 0.000 0.945 179 K CB -0.032 32.490 32.500 0.038 0.000 0.732 179 K HN 0.229 nan 8.250 nan 0.000 0.451 180 K N 0.612 121.005 120.400 -0.011 0.000 2.361 180 K HA 0.112 4.435 4.320 0.004 0.000 0.196 180 K C 0.946 177.498 176.600 -0.079 0.000 1.039 180 K CA 0.214 56.478 56.287 -0.039 0.000 1.001 180 K CB 0.075 32.547 32.500 -0.046 0.000 0.795 180 K HN 0.109 nan 8.250 nan 0.000 0.495 181 L N 2.646 123.793 121.223 -0.126 0.000 2.472 181 L HA 0.111 4.453 4.340 0.004 0.000 0.260 181 L C -1.815 174.969 176.870 -0.142 0.000 1.209 181 L CA -1.676 53.000 54.840 -0.274 0.000 0.817 181 L CB 0.055 41.732 42.059 -0.637 0.000 1.106 181 L HN -0.003 nan 8.230 nan 0.000 0.479 182 P HA 0.228 nan 4.420 nan 0.000 0.277 182 P C -1.313 176.072 177.300 0.142 0.000 1.240 182 P CA -0.403 62.717 63.100 0.034 0.000 0.798 182 P CB 1.210 32.946 31.700 0.061 0.000 0.979 183 K N 0.000 120.458 120.400 0.097 0.000 2.780 183 K HA 0.000 4.323 4.320 0.004 0.000 0.191 183 K CA 0.000 56.346 56.287 0.098 0.000 0.838 183 K CB 0.000 32.537 32.500 0.062 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543