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 1z0d_1_C DATA FIRST_RESID 19 DATA SEQUENCE ICQFKLVLLG ESAVGKSSLV LRFVKGQFHE YQESTIGAAF LTQTVCLDDT DATA SEQUENCE TVKFEIWDTA GLERYHSLAP MYYRGAQAAI VVYDITNTDT FARAKNWVKE DATA SEQUENCE LQRQASPNIV IALAGNKADL ASKRAVEFQE AQAYADDNSL LFMETSAKTA DATA SEQUENCE MNVNEIFMAI AKKLP 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.080 176.117 -0.061 0.000 1.063 19 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 19 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 20 C N 1.609 120.876 119.300 -0.055 0.000 2.369 20 C HA 0.727 5.188 4.460 0.002 0.000 0.358 20 C C 0.500 175.326 174.990 -0.273 0.000 1.274 20 C CA -0.399 58.516 59.018 -0.172 0.000 1.935 20 C CB 0.778 28.539 27.740 0.036 0.000 2.431 20 C HN 0.832 nan 8.230 nan 0.000 0.545 21 Q N 1.796 121.309 119.800 -0.480 0.000 2.322 21 Q HA 0.681 5.022 4.340 0.002 0.000 0.265 21 Q C -1.646 173.991 176.000 -0.604 0.000 0.985 21 Q CA -0.220 55.371 55.803 -0.352 0.000 0.849 21 Q CB 0.816 29.454 28.738 -0.167 0.000 1.274 21 Q HN 0.689 nan 8.270 nan 0.000 0.449 22 F N 1.825 121.773 119.950 -0.004 0.000 2.556 22 F HA 0.399 4.928 4.527 0.003 0.000 0.314 22 F C -0.180 175.712 175.800 0.152 0.000 1.106 22 F CA -0.927 57.108 58.000 0.058 0.000 0.911 22 F CB 1.748 40.785 39.000 0.062 0.000 1.190 22 F HN 0.323 nan 8.300 nan 0.000 0.448 23 K N 4.123 124.669 120.400 0.243 0.000 2.258 23 K HA 0.600 4.921 4.320 0.002 0.000 0.284 23 K C -1.547 175.110 176.600 0.096 0.000 1.051 23 K CA -0.403 55.945 56.287 0.101 0.000 0.923 23 K CB 0.886 33.287 32.500 -0.165 0.000 1.046 23 K HN 0.818 nan 8.250 nan 0.000 0.474 24 L N 5.999 127.301 121.223 0.130 0.000 2.381 24 L HA 0.449 4.790 4.340 0.002 0.000 0.274 24 L C -0.955 175.919 176.870 0.006 0.000 0.988 24 L CA -0.888 53.995 54.840 0.072 0.000 0.824 24 L CB 1.716 43.843 42.059 0.113 0.000 1.263 24 L HN 0.541 nan 8.230 nan 0.000 0.410 25 V N 2.471 122.324 119.914 -0.100 0.000 2.769 25 V HA 0.620 4.741 4.120 0.002 0.000 0.312 25 V C -0.658 175.438 176.094 0.004 0.000 1.058 25 V CA -0.784 61.441 62.300 -0.125 0.000 0.952 25 V CB 1.849 33.389 31.823 -0.472 0.000 1.019 25 V HN 0.674 nan 8.190 nan 0.000 0.445 26 L N 4.206 125.519 121.223 0.150 0.000 2.296 26 L HA 0.696 5.037 4.340 0.002 0.000 0.286 26 L C -0.325 176.593 176.870 0.080 0.000 1.023 26 L CA 0.115 55.017 54.840 0.103 0.000 0.812 26 L CB 1.439 43.564 42.059 0.109 0.000 1.223 26 L HN 0.638 nan 8.230 nan 0.000 0.421 27 L N 2.414 123.577 121.223 -0.101 0.000 2.309 27 L HA 1.032 5.373 4.340 0.002 0.000 0.261 27 L C 0.060 176.705 176.870 -0.376 0.000 1.021 27 L CA -0.712 53.877 54.840 -0.417 0.000 0.823 27 L CB 2.277 43.999 42.059 -0.562 0.000 1.366 27 L HN 0.676 nan 8.230 nan 0.000 0.423 28 G N 0.021 108.462 108.800 -0.599 0.000 2.326 28 G HA2 0.044 4.005 3.960 0.002 0.000 0.413 28 G HA3 0.044 4.005 3.960 0.002 0.000 0.413 28 G C -1.517 173.407 174.900 0.039 0.000 1.444 28 G CA -0.977 44.054 45.100 -0.115 0.000 1.002 28 G HN 0.361 nan 8.290 nan 0.000 0.649 29 E N 0.194 120.522 120.200 0.213 0.000 2.437 29 E HA 0.231 4.582 4.350 0.002 0.000 0.263 29 E C 0.987 177.647 176.600 0.100 0.000 1.030 29 E CA 0.333 56.848 56.400 0.192 0.000 0.934 29 E CB 1.055 30.864 29.700 0.181 0.000 0.943 29 E HN 0.597 nan 8.360 nan 0.000 0.444 30 S N 0.891 116.638 115.700 0.078 0.000 2.558 30 S HA 0.164 4.635 4.470 0.002 0.000 0.293 30 S C 0.693 175.326 174.600 0.055 0.000 1.292 30 S CA 0.684 58.911 58.200 0.045 0.000 1.063 30 S CB -0.012 63.209 63.200 0.035 0.000 0.831 30 S HN 0.662 nan 8.310 nan 0.000 0.499 31 A N 2.132 124.980 122.820 0.047 0.000 3.080 31 A HA -0.183 4.138 4.320 0.002 0.000 0.254 31 A C 1.279 178.902 177.584 0.065 0.000 1.277 31 A CA 1.188 53.257 52.037 0.053 0.000 1.065 31 A CB -2.892 16.138 19.000 0.051 0.000 1.160 31 A HN 1.917 nan 8.150 nan 0.000 0.886 32 V N -3.408 116.546 119.914 0.068 0.000 2.809 32 V HA 0.467 4.588 4.120 0.002 0.000 0.256 32 V C 1.918 178.043 176.094 0.052 0.000 1.080 32 V CA 1.592 63.934 62.300 0.068 0.000 1.102 32 V CB -0.354 31.522 31.823 0.088 0.000 0.705 32 V HN 2.539 nan 8.190 nan 0.000 0.475 33 G N 0.146 108.981 108.800 0.059 0.000 2.186 33 G HA2 -0.174 3.787 3.960 0.002 0.000 0.130 33 G HA3 -0.174 3.787 3.960 0.002 0.000 0.130 33 G C 0.412 175.353 174.900 0.069 0.000 1.031 33 G CA 0.229 45.375 45.100 0.076 0.000 0.697 33 G HN 0.473 nan 8.290 nan 0.000 0.494 34 K N 0.365 120.796 120.400 0.052 0.000 2.002 34 K HA -0.033 4.288 4.320 0.002 0.000 0.209 34 K C 2.602 179.251 176.600 0.081 0.000 1.048 34 K CA 1.723 58.041 56.287 0.052 0.000 0.930 34 K CB -0.241 32.276 32.500 0.027 0.000 0.714 34 K HN 0.280 nan 8.250 nan 0.000 0.438 35 S N 0.937 116.679 115.700 0.070 0.000 2.382 35 S HA -0.106 4.365 4.470 0.002 0.000 0.228 35 S C 2.104 176.760 174.600 0.094 0.000 1.027 35 S CA 1.379 59.623 58.200 0.073 0.000 0.991 35 S CB -0.157 63.071 63.200 0.046 0.000 0.823 35 S HN 0.222 nan 8.310 nan 0.000 0.469 36 S N 1.815 117.584 115.700 0.114 0.000 2.368 36 S HA 0.052 4.523 4.470 0.002 0.000 0.224 36 S C 1.801 176.507 174.600 0.177 0.000 1.029 36 S CA 0.834 59.137 58.200 0.172 0.000 0.988 36 S CB -0.409 62.957 63.200 0.277 0.000 0.838 36 S HN 0.362 nan 8.310 nan 0.000 0.462 37 L N 1.088 122.403 121.223 0.153 0.000 2.046 37 L HA -0.093 4.248 4.340 0.002 0.000 0.208 37 L C 2.342 179.353 176.870 0.236 0.000 1.077 37 L CA 0.875 55.820 54.840 0.176 0.000 0.747 37 L CB -0.691 41.454 42.059 0.143 0.000 0.896 37 L HN 0.206 nan 8.230 nan 0.000 0.432 38 V N -0.174 119.866 119.914 0.209 0.000 2.295 38 V HA -0.289 3.832 4.120 0.002 0.000 0.246 38 V C 2.354 178.528 176.094 0.133 0.000 1.049 38 V CA 1.707 64.126 62.300 0.199 0.000 1.024 38 V CB -0.443 31.483 31.823 0.172 0.000 0.648 38 V HN 0.326 nan 8.190 nan 0.000 0.447 39 L N 0.394 121.679 121.223 0.104 0.000 2.083 39 L HA -0.147 4.194 4.340 0.002 0.000 0.209 39 L C 2.554 179.452 176.870 0.047 0.000 1.083 39 L CA 2.063 56.938 54.840 0.059 0.000 0.752 39 L CB -0.590 41.494 42.059 0.042 0.000 0.899 39 L HN 0.239 nan 8.230 nan 0.000 0.433 40 R N -0.840 119.715 120.500 0.093 0.000 2.073 40 R HA -0.226 4.115 4.340 0.002 0.000 0.234 40 R C 2.144 178.489 176.300 0.074 0.000 1.134 40 R CA 2.148 58.299 56.100 0.084 0.000 0.952 40 R CB -1.138 29.229 30.300 0.111 0.000 0.850 40 R HN 0.445 nan 8.270 nan 0.000 0.433 41 F N -0.223 119.677 119.950 -0.084 0.000 2.146 41 F HA -0.040 4.487 4.527 0.001 0.000 0.298 41 F C 1.774 177.457 175.800 -0.196 0.000 1.096 41 F CA 1.341 59.208 58.000 -0.221 0.000 1.275 41 F CB -0.238 38.399 39.000 -0.604 0.000 1.008 41 F HN -0.106 nan 8.300 nan 0.000 0.480 42 V N 0.030 119.824 119.914 -0.200 0.000 2.346 42 V HA -0.165 3.956 4.120 0.002 0.000 0.244 42 V C 1.918 177.908 176.094 -0.174 0.000 1.037 42 V CA 1.978 64.135 62.300 -0.237 0.000 1.029 42 V CB -0.434 31.351 31.823 -0.064 0.000 0.663 42 V HN 0.216 nan 8.190 nan 0.000 0.454 43 K N -0.797 119.546 120.400 -0.094 0.000 2.373 43 K HA 0.329 4.650 4.320 0.002 0.000 0.200 43 K C 1.263 177.831 176.600 -0.053 0.000 1.054 43 K CA 0.622 56.873 56.287 -0.060 0.000 1.065 43 K CB 1.107 33.595 32.500 -0.019 0.000 0.886 43 K HN 0.468 nan 8.250 nan 0.000 0.546 44 G N 2.492 111.257 108.800 -0.058 0.000 2.198 44 G HA2 -0.297 3.664 3.960 0.002 0.000 0.260 44 G HA3 -0.297 3.664 3.960 0.002 0.000 0.260 44 G C -0.274 174.614 174.900 -0.021 0.000 1.025 44 G CA 0.449 45.528 45.100 -0.035 0.000 0.769 44 G HN 0.336 nan 8.290 nan 0.000 0.507 45 Q N -1.585 118.192 119.800 -0.037 0.000 2.399 45 Q HA 0.804 5.145 4.340 0.002 0.000 0.276 45 Q C -1.113 174.824 176.000 -0.105 0.000 1.098 45 Q CA -1.027 54.709 55.803 -0.112 0.000 0.827 45 Q CB 2.293 30.914 28.738 -0.194 0.000 1.386 45 Q HN 0.444 nan 8.270 nan 0.000 0.443 46 F N 1.278 120.985 119.950 -0.405 0.000 2.588 46 F HA 0.372 4.899 4.527 0.001 0.000 0.318 46 F C -1.617 173.938 175.800 -0.408 0.000 1.155 46 F CA -0.522 57.283 58.000 -0.325 0.000 0.967 46 F CB 1.433 40.356 39.000 -0.130 0.000 1.236 46 F HN 0.525 nan 8.300 nan 0.000 0.455 47 H N 4.820 123.463 119.070 -0.712 0.000 2.762 47 H HA 0.323 4.880 4.556 0.002 0.000 0.310 47 H C 0.931 175.766 175.328 -0.822 0.000 1.004 47 H CA 0.302 56.005 56.048 -0.575 0.000 1.267 47 H CB 1.301 30.901 29.762 -0.271 0.000 1.437 47 H HN 0.882 nan 8.280 nan 0.000 0.498 48 E N 2.049 121.848 120.200 -0.668 0.000 2.118 48 E HA -0.187 4.164 4.350 0.002 0.000 0.195 48 E C 1.391 177.887 176.600 -0.174 0.000 0.992 48 E CA 1.760 57.921 56.400 -0.399 0.000 0.804 48 E CB -0.911 28.769 29.700 -0.034 0.000 0.741 48 E HN 0.726 nan 8.360 nan 0.000 0.458 49 Y N -0.810 119.420 120.300 -0.117 0.000 2.645 49 Y HA 0.607 5.158 4.550 0.002 0.000 0.307 49 Y C 1.280 177.139 175.900 -0.069 0.000 1.151 49 Y CA 0.930 58.991 58.100 -0.066 0.000 1.291 49 Y CB -1.013 37.420 38.460 -0.045 0.000 1.135 49 Y HN 0.768 nan 8.280 nan 0.000 0.523 50 Q N 0.446 120.196 119.800 -0.085 0.000 2.310 50 Q HA 0.672 5.013 4.340 0.002 0.000 0.270 50 Q C -0.706 175.267 176.000 -0.045 0.000 1.025 50 Q CA -0.373 55.397 55.803 -0.056 0.000 0.772 50 Q CB 0.639 29.358 28.738 -0.031 0.000 1.253 50 Q HN 1.357 nan 8.270 nan 0.000 0.450 51 E N 0.741 120.926 120.200 -0.025 0.000 2.145 51 E HA 0.707 5.058 4.350 0.002 0.000 0.270 51 E C 0.324 176.921 176.600 -0.006 0.000 0.906 51 E CA -0.285 56.109 56.400 -0.009 0.000 0.761 51 E CB 1.065 30.764 29.700 -0.002 0.000 1.116 51 E HN 1.725 nan 8.360 nan 0.000 0.408 52 S N 1.446 117.147 115.700 0.001 0.000 2.555 52 S HA 0.311 4.782 4.470 0.002 0.000 0.293 52 S C 1.161 175.758 174.600 -0.005 0.000 1.248 52 S CA 0.470 58.669 58.200 -0.001 0.000 1.096 52 S CB -0.238 62.964 63.200 0.004 0.000 0.881 52 S HN 0.567 nan 8.310 nan 0.000 0.498 53 T N 3.410 117.958 114.554 -0.010 0.000 3.014 53 T HA 0.171 4.522 4.350 0.002 0.000 0.250 53 T C 0.911 175.602 174.700 -0.014 0.000 1.060 53 T CA -0.320 61.776 62.100 -0.007 0.000 1.040 53 T CB -0.335 68.529 68.868 -0.007 0.000 0.971 53 T HN 0.731 nan 8.240 nan 0.000 0.497 54 I N 2.561 123.115 120.570 -0.028 0.000 2.906 54 I HA 0.002 4.173 4.170 0.002 0.000 0.301 54 I C 1.701 177.784 176.117 -0.058 0.000 1.221 54 I CA 0.079 61.350 61.300 -0.048 0.000 1.435 54 I CB 0.526 38.487 38.000 -0.066 0.000 1.345 54 I HN 0.264 nan 8.210 nan 0.000 0.558 55 G N 6.215 114.976 108.800 -0.065 0.000 2.529 55 G HA2 -0.075 3.886 3.960 0.002 0.000 0.219 55 G HA3 -0.075 3.886 3.960 0.002 0.000 0.219 55 G C 0.403 175.234 174.900 -0.115 0.000 1.177 55 G CA 0.868 45.921 45.100 -0.078 0.000 0.773 55 G HN 0.943 nan 8.290 nan 0.000 0.573 56 A N -1.460 121.244 122.820 -0.193 0.000 2.488 56 A HA 0.818 5.139 4.320 0.002 0.000 0.298 56 A C -0.584 176.658 177.584 -0.570 0.000 1.044 56 A CA 0.288 52.117 52.037 -0.347 0.000 0.693 56 A CB 1.469 20.250 19.000 -0.365 0.000 1.272 56 A HN 1.418 nan 8.150 nan 0.000 0.402 57 A N 0.953 123.364 122.820 -0.682 0.000 2.454 57 A HA 0.907 5.228 4.320 0.002 0.000 0.302 57 A C -1.460 175.566 177.584 -0.931 0.000 1.079 57 A CA -0.494 51.137 52.037 -0.675 0.000 0.731 57 A CB 0.836 19.683 19.000 -0.255 0.000 1.299 57 A HN 1.052 nan 8.150 nan 0.000 0.413 58 F N 1.554 121.408 119.950 -0.159 0.000 2.513 58 F HA 0.535 5.065 4.527 0.004 0.000 0.358 58 F C -0.355 175.437 175.800 -0.013 0.000 1.118 58 F CA -0.366 57.534 58.000 -0.167 0.000 1.037 58 F CB 1.242 40.054 39.000 -0.312 0.000 1.276 58 F HN 0.308 nan 8.300 nan 0.000 0.446 59 L N 2.015 123.350 121.223 0.186 0.000 2.331 59 L HA 0.687 5.028 4.340 0.002 0.000 0.275 59 L C 0.130 177.120 176.870 0.199 0.000 1.022 59 L CA -0.624 54.308 54.840 0.153 0.000 0.812 59 L CB 2.424 44.547 42.059 0.107 0.000 1.257 59 L HN 0.487 nan 8.230 nan 0.000 0.435 60 T N 1.393 116.036 114.554 0.147 0.000 2.856 60 T HA 0.581 4.932 4.350 0.002 0.000 0.283 60 T C -1.103 173.663 174.700 0.110 0.000 1.008 60 T CA -0.401 61.795 62.100 0.161 0.000 0.997 60 T CB 1.508 70.451 68.868 0.125 0.000 0.992 60 T HN 0.523 nan 8.240 nan 0.000 0.454 61 Q N 1.853 121.753 119.800 0.168 0.000 2.352 61 Q HA 0.485 4.826 4.340 0.002 0.000 0.270 61 Q C -1.079 175.034 176.000 0.188 0.000 1.006 61 Q CA -0.673 55.176 55.803 0.077 0.000 0.880 61 Q CB 1.734 30.399 28.738 -0.121 0.000 1.392 61 Q HN 0.776 nan 8.270 nan 0.000 0.401 62 T N -0.049 114.552 114.554 0.078 0.000 2.895 62 T HA 0.852 5.204 4.350 0.002 0.000 0.283 62 T C -0.025 174.741 174.700 0.110 0.000 1.014 62 T CA -0.166 61.985 62.100 0.084 0.000 1.037 62 T CB 1.169 70.056 68.868 0.032 0.000 1.006 62 T HN 0.864 nan 8.240 nan 0.000 0.468 63 V N -1.301 118.693 119.914 0.134 0.000 3.074 63 V HA 0.838 4.959 4.120 0.002 0.000 0.314 63 V C -0.667 175.474 176.094 0.079 0.000 1.117 63 V CA -1.081 61.309 62.300 0.149 0.000 1.014 63 V CB 1.329 33.325 31.823 0.288 0.000 1.057 63 V HN 1.170 nan 8.190 nan 0.000 0.438 64 C N 3.160 122.504 119.300 0.072 0.000 2.345 64 C HA 0.715 5.176 4.460 0.002 0.000 0.323 64 C C -0.129 174.893 174.990 0.052 0.000 1.276 64 C CA -0.558 58.489 59.018 0.049 0.000 1.543 64 C CB 0.176 27.937 27.740 0.035 0.000 2.211 64 C HN 0.839 nan 8.230 nan 0.000 0.493 65 L N 2.514 123.762 121.223 0.042 0.000 2.295 65 L HA 0.437 4.778 4.340 0.002 0.000 0.281 65 L C 0.771 177.658 176.870 0.029 0.000 1.018 65 L CA 0.238 55.101 54.840 0.038 0.000 0.841 65 L CB 0.561 42.641 42.059 0.035 0.000 1.218 65 L HN 0.986 nan 8.230 nan 0.000 0.424 66 D N 1.859 122.275 120.400 0.027 0.000 3.060 66 D HA 0.066 4.707 4.640 0.002 0.000 0.209 66 D C 0.832 177.143 176.300 0.019 0.000 1.232 66 D CA 1.912 55.925 54.000 0.021 0.000 0.841 66 D CB -1.476 39.336 40.800 0.019 0.000 0.863 66 D HN 1.170 nan 8.370 nan 0.000 0.389 67 D N -2.179 118.232 120.400 0.019 0.000 2.439 67 D HA -0.105 4.536 4.640 0.002 0.000 0.172 67 D C 0.960 177.270 176.300 0.016 0.000 1.026 67 D CA 1.899 55.909 54.000 0.016 0.000 1.043 67 D CB -2.313 38.494 40.800 0.013 0.000 1.098 67 D HN 1.778 nan 8.370 nan 0.000 0.467 68 T N 1.662 116.229 114.554 0.021 0.000 2.743 68 T HA 0.548 4.899 4.350 0.002 0.000 0.293 68 T C 0.243 174.957 174.700 0.024 0.000 0.945 68 T CA 0.372 62.486 62.100 0.023 0.000 1.030 68 T CB 1.500 70.386 68.868 0.030 0.000 0.912 68 T HN 0.476 nan 8.240 nan 0.000 0.483 69 T N 3.660 118.225 114.554 0.018 0.000 2.737 69 T HA 0.313 4.664 4.350 0.002 0.000 0.296 69 T C 0.262 174.969 174.700 0.011 0.000 0.922 69 T CA -0.440 61.668 62.100 0.013 0.000 1.079 69 T CB 0.309 69.181 68.868 0.006 0.000 0.892 69 T HN 0.340 nan 8.240 nan 0.000 0.514 70 V N 3.651 123.561 119.914 -0.007 0.000 2.350 70 V HA 0.624 4.745 4.120 0.002 0.000 0.276 70 V C 0.506 176.516 176.094 -0.139 0.000 1.028 70 V CA -0.893 61.372 62.300 -0.059 0.000 0.860 70 V CB 0.773 32.500 31.823 -0.161 0.000 0.990 70 V HN 0.945 nan 8.190 nan 0.000 0.453 71 K N 5.090 125.434 120.400 -0.094 0.000 2.316 71 K HA 0.679 5.000 4.320 0.002 0.000 0.267 71 K C -0.875 175.721 176.600 -0.007 0.000 1.025 71 K CA -0.450 55.817 56.287 -0.034 0.000 0.896 71 K CB 0.597 33.103 32.500 0.010 0.000 1.124 71 K HN 0.460 nan 8.250 nan 0.000 0.451 72 F N 1.215 121.322 119.950 0.261 0.000 2.410 72 F HA 0.279 4.807 4.527 0.001 0.000 0.348 72 F C 1.086 177.041 175.800 0.258 0.000 1.106 72 F CA -0.540 57.635 58.000 0.292 0.000 1.163 72 F CB 1.853 41.053 39.000 0.334 0.000 1.129 72 F HN 0.674 nan 8.300 nan 0.000 0.516 73 E N 4.589 125.071 120.200 0.470 0.000 2.055 73 E HA 0.389 4.740 4.350 0.002 0.000 0.274 73 E C -1.020 175.915 176.600 0.559 0.000 0.949 73 E CA -0.405 56.266 56.400 0.451 0.000 0.775 73 E CB 0.514 30.467 29.700 0.422 0.000 1.097 73 E HN 0.530 nan 8.360 nan 0.000 0.404 74 I N 4.799 125.670 120.570 0.502 0.000 2.304 74 I HA 0.219 4.390 4.170 0.002 0.000 0.291 74 I C -0.590 175.838 176.117 0.519 0.000 1.018 74 I CA -0.632 60.945 61.300 0.460 0.000 1.260 74 I CB 0.482 38.688 38.000 0.344 0.000 1.390 74 I HN 0.429 nan 8.210 nan 0.000 0.475 75 W N 5.242 126.632 121.300 0.149 0.000 2.390 75 W HA 0.443 5.102 4.660 -0.001 0.000 0.312 75 W C -0.178 176.445 176.519 0.172 0.000 1.123 75 W CA -0.515 56.907 57.345 0.129 0.000 1.202 75 W CB 0.778 30.256 29.460 0.030 0.000 1.251 75 W HN 0.312 nan 8.180 nan 0.000 0.511 76 D N 1.157 121.736 120.400 0.299 0.000 2.936 76 D HA 0.368 5.009 4.640 0.002 0.000 0.238 76 D C -1.171 175.181 176.300 0.088 0.000 1.248 76 D CA -0.242 53.888 54.000 0.216 0.000 0.903 76 D CB 1.844 42.704 40.800 0.101 0.000 1.544 76 D HN 0.128 nan 8.370 nan 0.000 0.543 77 T N 1.651 116.216 114.554 0.019 0.000 2.908 77 T HA 0.644 4.995 4.350 0.002 0.000 0.290 77 T C 1.032 175.705 174.700 -0.045 0.000 1.034 77 T CA 0.074 62.126 62.100 -0.080 0.000 1.010 77 T CB 1.456 70.184 68.868 -0.234 0.000 1.068 77 T HN 0.358 nan 8.240 nan 0.000 0.481 78 A N 2.352 125.192 122.820 0.033 0.000 1.877 78 A HA 0.345 4.666 4.320 0.002 0.000 0.216 78 A C 1.340 178.927 177.584 0.005 0.000 1.186 78 A CA 1.396 53.456 52.037 0.037 0.000 0.620 78 A CB -0.586 18.456 19.000 0.069 0.000 0.822 78 A HN 1.181 nan 8.150 nan 0.000 0.443 79 G N -1.508 107.277 108.800 -0.025 0.000 4.220 79 G HA2 0.398 4.359 3.960 0.002 0.000 0.256 79 G HA3 0.398 4.359 3.960 0.002 0.000 0.256 79 G C 0.214 174.691 174.900 -0.704 0.000 1.520 79 G CA 0.050 45.017 45.100 -0.221 0.000 0.608 79 G HN 0.218 nan 8.290 nan 0.000 0.415 80 L N 1.291 122.121 121.223 -0.654 0.000 2.129 80 L HA -0.122 4.219 4.340 0.002 0.000 0.212 80 L C 2.804 179.384 176.870 -0.484 0.000 1.087 80 L CA 2.697 57.068 54.840 -0.781 0.000 0.757 80 L CB -0.016 41.742 42.059 -0.502 0.000 0.896 80 L HN 0.621 nan 8.230 nan 0.000 0.434 81 E N -0.136 119.969 120.200 -0.159 0.000 2.265 81 E HA -0.245 4.106 4.350 0.002 0.000 0.196 81 E C 2.033 178.616 176.600 -0.028 0.000 0.996 81 E CA 1.581 58.026 56.400 0.075 0.000 0.832 81 E CB -0.502 29.287 29.700 0.148 0.000 0.756 81 E HN 0.572 nan 8.360 nan 0.000 0.491 82 R N 1.107 121.470 120.500 -0.229 0.000 2.254 82 R HA 0.020 4.361 4.340 0.002 0.000 0.195 82 R C 0.786 177.079 176.300 -0.011 0.000 0.957 82 R CA 1.049 57.082 56.100 -0.110 0.000 1.024 82 R CB -0.859 29.406 30.300 -0.058 0.000 0.952 82 R HN 0.562 nan 8.270 nan 0.000 0.484 83 Y N -3.374 116.973 120.300 0.078 0.000 2.501 83 Y HA 0.437 4.988 4.550 0.002 0.000 0.331 83 Y C 0.955 176.920 175.900 0.108 0.000 0.950 83 Y CA -1.606 56.538 58.100 0.073 0.000 1.120 83 Y CB -0.702 37.776 38.460 0.030 0.000 1.154 83 Y HN 0.173 nan 8.280 nan 0.000 0.630 84 H N 0.593 119.714 119.070 0.085 0.000 2.456 84 H HA -0.077 4.480 4.556 0.001 0.000 0.296 84 H C 1.092 176.507 175.328 0.144 0.000 1.079 84 H CA 1.898 58.016 56.048 0.116 0.000 1.322 84 H CB 0.349 30.152 29.762 0.068 0.000 1.388 84 H HN 0.551 nan 8.280 nan 0.000 0.538 85 S N 0.090 115.963 115.700 0.288 0.000 2.515 85 S HA 0.016 4.487 4.470 0.002 0.000 0.231 85 S C 2.079 176.777 174.600 0.163 0.000 0.987 85 S CA 0.195 58.521 58.200 0.210 0.000 0.936 85 S CB 0.093 63.381 63.200 0.147 0.000 0.766 85 S HN 0.367 nan 8.310 nan 0.000 0.528 86 L N 0.550 121.881 121.223 0.180 0.000 2.592 86 L HA 0.219 4.561 4.340 0.002 0.000 0.227 86 L C 2.403 179.330 176.870 0.096 0.000 1.127 86 L CA 0.205 55.129 54.840 0.141 0.000 0.884 86 L CB -0.533 41.623 42.059 0.162 0.000 1.065 86 L HN 0.256 nan 8.230 nan 0.000 0.457 87 A N 1.427 124.283 122.820 0.060 0.000 1.908 87 A HA -0.119 4.202 4.320 0.002 0.000 0.218 87 A C -0.121 177.118 177.584 -0.575 0.000 1.181 87 A CA 1.552 53.533 52.037 -0.094 0.000 0.627 87 A CB -1.546 17.485 19.000 0.052 0.000 0.818 87 A HN 0.263 nan 8.150 nan 0.000 0.445 88 P HA -0.176 nan 4.420 nan 0.000 0.218 88 P C 1.736 178.872 177.300 -0.274 0.000 1.148 88 P CA 1.369 64.243 63.100 -0.377 0.000 0.822 88 P CB -0.156 31.537 31.700 -0.012 0.000 0.784 89 M N -2.338 117.199 119.600 -0.105 0.000 2.156 89 M HA -0.182 4.299 4.480 0.002 0.000 0.264 89 M C 2.159 178.506 176.300 0.079 0.000 1.067 89 M CA 1.695 57.012 55.300 0.029 0.000 1.131 89 M CB -0.565 32.102 32.600 0.112 0.000 1.368 89 M HN -0.131 nan 8.290 nan 0.000 0.416 90 Y N 1.047 121.303 120.300 -0.073 0.000 2.128 90 Y HA -0.308 4.242 4.550 0.002 0.000 0.284 90 Y C 1.717 177.565 175.900 -0.088 0.000 1.154 90 Y CA 2.276 60.421 58.100 0.073 0.000 1.149 90 Y CB -0.703 37.795 38.460 0.062 0.000 0.976 90 Y HN 0.522 nan 8.280 nan 0.000 0.505 91 Y N -0.780 119.473 120.300 -0.078 0.000 2.458 91 Y HA 0.377 4.928 4.550 0.001 0.000 0.256 91 Y C 0.867 176.651 175.900 -0.194 0.000 1.159 91 Y CA -1.045 56.904 58.100 -0.252 0.000 1.261 91 Y CB -1.095 37.304 38.460 -0.102 0.000 1.119 91 Y HN -0.159 nan 8.280 nan 0.000 0.524 92 R N 1.752 122.242 120.500 -0.018 0.000 2.502 92 R HA 0.252 4.593 4.340 0.002 0.000 0.292 92 R C 1.301 177.552 176.300 -0.082 0.000 0.998 92 R CA 1.319 57.428 56.100 0.015 0.000 1.056 92 R CB -0.263 30.035 30.300 -0.002 0.000 0.939 92 R HN 0.792 nan 8.270 nan 0.000 0.411 93 G N 2.254 111.035 108.800 -0.031 0.000 2.166 93 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 93 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 93 G C 0.099 174.941 174.900 -0.096 0.000 0.986 93 G CA 0.270 45.336 45.100 -0.057 0.000 0.683 93 G HN 0.906 nan 8.290 nan 0.000 0.527 94 A N -0.579 122.167 122.820 -0.122 0.000 2.454 94 A HA 0.644 4.965 4.320 0.002 0.000 0.260 94 A C 1.056 178.624 177.584 -0.027 0.000 1.106 94 A CA 0.870 52.826 52.037 -0.134 0.000 0.780 94 A CB 0.363 19.254 19.000 -0.181 0.000 1.044 94 A HN 0.499 nan 8.150 nan 0.000 0.498 95 Q N 0.905 120.734 119.800 0.048 0.000 2.408 95 Q HA 0.391 4.732 4.340 0.002 0.000 0.205 95 Q C 0.422 176.454 176.000 0.053 0.000 0.919 95 Q CA 0.982 56.851 55.803 0.110 0.000 0.932 95 Q CB 0.487 29.417 28.738 0.320 0.000 1.058 95 Q HN 0.885 nan 8.270 nan 0.000 0.517 96 A N -0.132 122.707 122.820 0.031 0.000 2.587 96 A HA 0.899 5.220 4.320 0.002 0.000 0.293 96 A C -1.655 175.890 177.584 -0.065 0.000 1.087 96 A CA -0.358 51.667 52.037 -0.020 0.000 0.692 96 A CB 1.554 20.559 19.000 0.008 0.000 1.291 96 A HN 0.067 nan 8.150 nan 0.000 0.407 97 A N 0.451 123.213 122.820 -0.097 0.000 2.547 97 A HA 0.729 5.050 4.320 0.002 0.000 0.297 97 A C -1.330 176.172 177.584 -0.137 0.000 1.056 97 A CA -0.315 51.660 52.037 -0.103 0.000 0.688 97 A CB 0.875 19.830 19.000 -0.076 0.000 1.282 97 A HN 0.821 nan 8.150 nan 0.000 0.400 98 I N 2.112 122.592 120.570 -0.150 0.000 2.355 98 I HA 0.365 4.536 4.170 0.002 0.000 0.288 98 I C -0.681 175.395 176.117 -0.068 0.000 0.999 98 I CA -0.874 60.330 61.300 -0.160 0.000 1.163 98 I CB 1.824 39.650 38.000 -0.291 0.000 1.316 98 I HN 0.318 nan 8.210 nan 0.000 0.454 99 V N 7.595 127.508 119.914 -0.002 0.000 2.364 99 V HA 0.287 4.408 4.120 0.002 0.000 0.272 99 V C 0.179 176.347 176.094 0.124 0.000 1.036 99 V CA -0.571 61.766 62.300 0.061 0.000 0.880 99 V CB 1.419 33.325 31.823 0.140 0.000 0.991 99 V HN 0.388 nan 8.190 nan 0.000 0.460 100 V N 6.539 126.508 119.914 0.092 0.000 2.472 100 V HA 0.593 4.714 4.120 0.002 0.000 0.290 100 V C -0.445 175.784 176.094 0.225 0.000 1.037 100 V CA -0.620 61.740 62.300 0.099 0.000 0.908 100 V CB 1.254 33.089 31.823 0.020 0.000 0.985 100 V HN 0.873 nan 8.190 nan 0.000 0.454 101 Y N 0.741 121.122 120.300 0.135 0.000 2.634 101 Y HA 0.797 5.348 4.550 0.001 0.000 0.340 101 Y C -0.886 175.086 175.900 0.119 0.000 1.058 101 Y CA -1.541 56.651 58.100 0.152 0.000 1.081 101 Y CB 1.590 40.191 38.460 0.236 0.000 1.295 101 Y HN 0.506 nan 8.280 nan 0.000 0.487 102 D N 1.835 122.345 120.400 0.184 0.000 2.280 102 D HA 0.180 4.821 4.640 0.002 0.000 0.236 102 D C 0.858 177.255 176.300 0.162 0.000 1.082 102 D CA -0.600 53.441 54.000 0.069 0.000 0.834 102 D CB 1.299 42.164 40.800 0.109 0.000 1.100 102 D HN 0.790 nan 8.370 nan 0.000 0.486 103 I N 1.521 122.105 120.570 0.023 0.000 2.700 103 I HA -0.103 4.068 4.170 0.002 0.000 0.261 103 I C 1.479 177.663 176.117 0.112 0.000 1.219 103 I CA 1.307 62.684 61.300 0.127 0.000 1.463 103 I CB -0.439 37.595 38.000 0.056 0.000 1.092 103 I HN 0.331 nan 8.210 nan 0.000 0.452 104 T N -1.987 112.618 114.554 0.084 0.000 3.107 104 T HA 0.116 4.467 4.350 0.002 0.000 0.249 104 T C 0.591 175.338 174.700 0.079 0.000 1.096 104 T CA -0.253 61.886 62.100 0.067 0.000 1.012 104 T CB -0.479 68.418 68.868 0.048 0.000 0.977 104 T HN 0.413 nan 8.240 nan 0.000 0.527 105 N N 0.355 119.125 118.700 0.117 0.000 2.549 105 N HA 0.259 5.000 4.740 0.002 0.000 0.281 105 N C 0.509 176.107 175.510 0.146 0.000 1.084 105 N CA -0.211 52.909 53.050 0.116 0.000 0.862 105 N CB 1.969 40.526 38.487 0.116 0.000 1.333 105 N HN 0.001 nan 8.380 nan 0.000 0.523 106 T N 1.308 115.924 114.554 0.104 0.000 2.788 106 T HA -0.159 4.192 4.350 0.002 0.000 0.268 106 T C 1.176 175.947 174.700 0.118 0.000 1.044 106 T CA 1.458 63.625 62.100 0.112 0.000 1.139 106 T CB -0.121 68.789 68.868 0.070 0.000 0.867 106 T HN 0.593 nan 8.240 nan 0.000 0.454 107 D N 1.309 121.758 120.400 0.082 0.000 2.149 107 D HA -0.144 4.497 4.640 0.002 0.000 0.198 107 D C 2.334 178.677 176.300 0.073 0.000 0.990 107 D CA 1.943 55.976 54.000 0.054 0.000 0.839 107 D CB -0.320 40.507 40.800 0.045 0.000 0.948 107 D HN 0.534 nan 8.370 nan 0.000 0.460 108 T N -2.488 112.148 114.554 0.137 0.000 2.904 108 T HA -0.150 4.201 4.350 0.002 0.000 0.267 108 T C 1.949 176.774 174.700 0.207 0.000 1.059 108 T CA 0.772 62.987 62.100 0.192 0.000 1.137 108 T CB -0.780 68.236 68.868 0.246 0.000 0.879 108 T HN 0.183 nan 8.240 nan 0.000 0.467 109 F N 2.843 122.759 119.950 -0.056 0.000 2.113 109 F HA 0.279 4.807 4.527 0.002 0.000 0.297 109 F C 2.620 178.228 175.800 -0.319 0.000 1.103 109 F CA 0.466 58.234 58.000 -0.386 0.000 1.248 109 F CB -1.042 37.611 39.000 -0.579 0.000 0.999 109 F HN 0.263 nan 8.300 nan 0.000 0.475 110 A N 0.754 123.393 122.820 -0.303 0.000 1.883 110 A HA -0.215 4.106 4.320 0.002 0.000 0.217 110 A C 2.422 179.828 177.584 -0.297 0.000 1.186 110 A CA 2.849 54.665 52.037 -0.368 0.000 0.624 110 A CB -1.471 17.420 19.000 -0.181 0.000 0.822 110 A HN 0.450 nan 8.150 nan 0.000 0.444 111 R N -0.845 119.571 120.500 -0.140 0.000 2.148 111 R HA 0.313 4.654 4.340 0.002 0.000 0.223 111 R C 2.467 178.780 176.300 0.021 0.000 1.088 111 R CA 1.863 57.916 56.100 -0.078 0.000 0.985 111 R CB -1.626 28.692 30.300 0.029 0.000 0.880 111 R HN 0.906 nan 8.270 nan 0.000 0.451 112 A N 1.534 124.388 122.820 0.056 0.000 1.933 112 A HA -0.153 4.168 4.320 0.002 0.000 0.218 112 A C 2.278 179.864 177.584 0.003 0.000 1.175 112 A CA 1.671 53.801 52.037 0.155 0.000 0.628 112 A CB -0.287 18.801 19.000 0.146 0.000 0.814 112 A HN 0.590 nan 8.150 nan 0.000 0.444 113 K N -0.122 120.084 120.400 -0.324 0.000 2.063 113 K HA -0.161 4.160 4.320 0.002 0.000 0.208 113 K C 1.684 178.215 176.600 -0.115 0.000 1.048 113 K CA 1.485 57.571 56.287 -0.335 0.000 0.928 113 K CB -0.281 31.824 32.500 -0.659 0.000 0.713 113 K HN 0.435 nan 8.250 nan 0.000 0.442 114 N N 0.119 118.717 118.700 -0.170 0.000 2.166 114 N HA -0.160 4.581 4.740 0.002 0.000 0.186 114 N C 1.548 176.966 175.510 -0.154 0.000 1.019 114 N CA 1.168 54.099 53.050 -0.199 0.000 0.856 114 N CB -0.306 37.989 38.487 -0.321 0.000 0.993 114 N HN 0.343 nan 8.380 nan 0.000 0.426 115 W N 1.031 122.338 121.300 0.011 0.000 2.381 115 W HA -0.055 4.605 4.660 0.001 0.000 0.301 115 W C 2.249 178.773 176.519 0.009 0.000 1.205 115 W CA 0.223 57.591 57.345 0.039 0.000 1.285 115 W CB -0.396 29.096 29.460 0.053 0.000 1.133 115 W HN -0.183 nan 8.180 nan 0.000 0.521 116 V N 1.182 121.240 119.914 0.240 0.000 2.295 116 V HA -0.337 3.784 4.120 0.002 0.000 0.246 116 V C 2.589 178.723 176.094 0.068 0.000 1.049 116 V CA 2.805 65.191 62.300 0.142 0.000 1.024 116 V CB -1.626 30.302 31.823 0.176 0.000 0.648 116 V HN 0.295 nan 8.190 nan 0.000 0.447 117 K N 0.040 120.471 120.400 0.052 0.000 2.032 117 K HA -0.289 4.032 4.320 0.002 0.000 0.209 117 K C 2.079 178.680 176.600 0.002 0.000 1.048 117 K CA 2.173 58.465 56.287 0.008 0.000 0.927 117 K CB -0.912 31.579 32.500 -0.016 0.000 0.712 117 K HN 0.669 nan 8.250 nan 0.000 0.441 118 E N 0.037 120.252 120.200 0.024 0.000 2.085 118 E HA -0.147 4.204 4.350 0.002 0.000 0.194 118 E C 2.175 178.741 176.600 -0.056 0.000 0.994 118 E CA 1.211 57.639 56.400 0.047 0.000 0.801 118 E CB -0.188 29.609 29.700 0.162 0.000 0.743 118 E HN 0.542 nan 8.360 nan 0.000 0.453 119 L N 0.423 121.578 121.223 -0.113 0.000 2.042 119 L HA -0.247 4.094 4.340 0.002 0.000 0.210 119 L C 2.661 179.443 176.870 -0.146 0.000 1.076 119 L CA 1.474 56.161 54.840 -0.256 0.000 0.749 119 L CB -0.381 41.573 42.059 -0.175 0.000 0.893 119 L HN 0.215 nan 8.230 nan 0.000 0.432 120 Q N -0.530 119.226 119.800 -0.073 0.000 2.291 120 Q HA -0.187 4.154 4.340 0.002 0.000 0.206 120 Q C 2.544 178.522 176.000 -0.036 0.000 0.976 120 Q CA 1.644 57.416 55.803 -0.050 0.000 0.875 120 Q CB -0.139 28.576 28.738 -0.038 0.000 0.927 120 Q HN 0.572 nan 8.270 nan 0.000 0.450 121 R N -0.154 120.328 120.500 -0.029 0.000 2.175 121 R HA 0.125 4.466 4.340 0.002 0.000 0.202 121 R C 1.724 178.036 176.300 0.020 0.000 1.018 121 R CA 1.411 57.511 56.100 -0.001 0.000 1.029 121 R CB -0.798 29.510 30.300 0.013 0.000 0.959 121 R HN 0.384 nan 8.270 nan 0.000 0.480 122 Q N -1.057 118.746 119.800 0.006 0.000 2.254 122 Q HA 0.737 5.078 4.340 0.002 0.000 0.259 122 Q C 1.434 177.480 176.000 0.077 0.000 0.815 122 Q CA 0.469 56.327 55.803 0.092 0.000 0.961 122 Q CB 0.164 29.055 28.738 0.256 0.000 1.140 122 Q HN 0.942 nan 8.270 nan 0.000 0.502 123 A N 0.734 123.481 122.820 -0.122 0.000 2.267 123 A HA 0.615 4.936 4.320 0.002 0.000 0.271 123 A C 0.617 178.192 177.584 -0.014 0.000 1.131 123 A CA 0.181 52.161 52.037 -0.095 0.000 0.818 123 A CB 0.216 19.057 19.000 -0.264 0.000 1.118 123 A HN 0.475 nan 8.150 nan 0.000 0.501 124 S N 1.577 117.278 115.700 0.001 0.000 2.558 124 S HA 0.150 4.621 4.470 0.002 0.000 0.291 124 S C -1.221 173.373 174.600 -0.010 0.000 1.306 124 S CA -0.150 58.053 58.200 0.005 0.000 1.056 124 S CB 0.374 63.580 63.200 0.010 0.000 0.836 124 S HN 0.612 nan 8.310 nan 0.000 0.504 125 P HA -0.094 nan 4.420 nan 0.000 0.219 125 P C 0.366 177.659 177.300 -0.011 0.000 1.146 125 P CA 1.057 64.152 63.100 -0.009 0.000 0.808 125 P CB 0.101 31.800 31.700 -0.002 0.000 0.779 126 N N -0.285 118.413 118.700 -0.002 0.000 2.268 126 N HA 0.088 4.829 4.740 0.002 0.000 0.204 126 N C 0.774 176.281 175.510 -0.005 0.000 1.124 126 N CA -0.326 52.724 53.050 -0.000 0.000 0.838 126 N CB 0.180 38.676 38.487 0.015 0.000 0.994 126 N HN 0.275 nan 8.380 nan 0.000 0.489 127 I N 1.819 122.380 120.570 -0.015 0.000 2.741 127 I HA -0.099 4.072 4.170 0.002 0.000 0.288 127 I C -0.226 175.869 176.117 -0.037 0.000 1.192 127 I CA 0.055 61.340 61.300 -0.025 0.000 1.426 127 I CB 0.628 38.600 38.000 -0.047 0.000 1.367 127 I HN -0.271 nan 8.210 nan 0.000 0.563 128 V N 9.261 129.150 119.914 -0.041 0.000 2.408 128 V HA 0.217 4.338 4.120 0.002 0.000 0.267 128 V C 0.386 176.440 176.094 -0.066 0.000 1.047 128 V CA -0.128 62.138 62.300 -0.056 0.000 0.937 128 V CB 0.578 32.359 31.823 -0.070 0.000 0.999 128 V HN 0.452 nan 8.190 nan 0.000 0.472 129 I N 4.581 125.115 120.570 -0.060 0.000 2.354 129 I HA 0.696 4.867 4.170 0.002 0.000 0.292 129 I C 0.405 176.492 176.117 -0.049 0.000 0.989 129 I CA -0.297 60.969 61.300 -0.056 0.000 1.188 129 I CB 1.624 39.602 38.000 -0.036 0.000 1.342 129 I HN 0.630 nan 8.210 nan 0.000 0.457 130 A N 6.584 129.363 122.820 -0.068 0.000 2.337 130 A HA 0.779 5.100 4.320 0.002 0.000 0.329 130 A C -1.133 176.465 177.584 0.024 0.000 1.146 130 A CA -0.528 51.479 52.037 -0.049 0.000 0.800 130 A CB 1.446 20.354 19.000 -0.153 0.000 1.220 130 A HN 0.606 nan 8.150 nan 0.000 0.472 131 L N 2.154 123.464 121.223 0.145 0.000 2.296 131 L HA 0.733 5.074 4.340 0.002 0.000 0.286 131 L C 0.130 177.186 176.870 0.310 0.000 1.023 131 L CA -0.066 54.953 54.840 0.299 0.000 0.812 131 L CB 1.325 43.653 42.059 0.449 0.000 1.223 131 L HN 0.800 nan 8.230 nan 0.000 0.421 132 A N 3.861 126.794 122.820 0.187 0.000 2.267 132 A HA 0.660 4.981 4.320 0.002 0.000 0.315 132 A C 0.317 177.791 177.584 -0.184 0.000 1.297 132 A CA -0.127 51.907 52.037 -0.005 0.000 0.865 132 A CB 0.505 19.446 19.000 -0.099 0.000 1.165 132 A HN 0.883 nan 8.150 nan 0.000 0.513 133 G N 2.580 111.230 108.800 -0.250 0.000 2.741 133 G HA2 0.320 4.281 3.960 0.002 0.000 0.301 133 G HA3 0.320 4.281 3.960 0.002 0.000 0.301 133 G C 0.097 174.736 174.900 -0.436 0.000 0.834 133 G CA -0.246 44.403 45.100 -0.753 0.000 1.683 133 G HN 0.702 nan 8.290 nan 0.000 0.506 134 N N 1.127 119.575 118.700 -0.420 0.000 2.408 134 N HA 0.211 4.952 4.740 0.002 0.000 0.260 134 N C 0.849 176.274 175.510 -0.141 0.000 1.242 134 N CA -0.375 52.553 53.050 -0.202 0.000 0.959 134 N CB 0.384 38.796 38.487 -0.125 0.000 1.201 134 N HN 0.472 nan 8.380 nan 0.000 0.511 135 K N -0.938 119.408 120.400 -0.091 0.000 3.129 135 K HA -0.208 4.113 4.320 0.002 0.000 0.273 135 K C 0.246 176.810 176.600 -0.060 0.000 1.123 135 K CA 0.585 56.834 56.287 -0.062 0.000 0.800 135 K CB -1.990 30.498 32.500 -0.021 0.000 1.238 135 K HN 0.527 nan 8.250 nan 0.000 0.492 136 A N 1.387 124.161 122.820 -0.076 0.000 2.172 136 A HA -0.169 4.152 4.320 0.002 0.000 0.216 136 A C 1.831 179.383 177.584 -0.053 0.000 1.154 136 A CA 1.560 53.563 52.037 -0.056 0.000 0.701 136 A CB -0.230 18.733 19.000 -0.061 0.000 0.789 136 A HN 0.601 nan 8.150 nan 0.000 0.465 137 D N 0.057 120.416 120.400 -0.068 0.000 2.312 137 D HA -0.088 4.553 4.640 0.002 0.000 0.211 137 D C 0.983 177.260 176.300 -0.039 0.000 0.964 137 D CA 0.563 54.524 54.000 -0.064 0.000 0.877 137 D CB -0.246 40.498 40.800 -0.094 0.000 0.924 137 D HN 0.507 nan 8.370 nan 0.000 0.515 138 L N 0.715 121.921 121.223 -0.028 0.000 2.912 138 L HA 0.352 4.693 4.340 0.002 0.000 0.240 138 L C 1.936 178.805 176.870 -0.002 0.000 1.262 138 L CA -0.365 54.470 54.840 -0.009 0.000 1.058 138 L CB 0.317 42.377 42.059 0.002 0.000 1.383 138 L HN -0.061 nan 8.230 nan 0.000 0.512 139 A N 0.188 123.003 122.820 -0.008 0.000 2.178 139 A HA -0.156 4.165 4.320 0.002 0.000 0.218 139 A C 2.450 180.036 177.584 0.003 0.000 1.157 139 A CA 1.560 53.597 52.037 -0.000 0.000 0.689 139 A CB -0.236 18.759 19.000 -0.009 0.000 0.787 139 A HN 0.564 nan 8.150 nan 0.000 0.465 140 S N -0.557 115.143 115.700 0.001 0.000 2.447 140 S HA -0.047 4.424 4.470 0.002 0.000 0.233 140 S C 1.216 175.822 174.600 0.009 0.000 1.006 140 S CA 1.048 59.250 58.200 0.004 0.000 0.957 140 S CB -0.063 63.138 63.200 0.002 0.000 0.773 140 S HN 0.389 nan 8.310 nan 0.000 0.507 141 K N 1.407 121.815 120.400 0.013 0.000 2.593 141 K HA 0.251 4.572 4.320 0.002 0.000 0.208 141 K C 0.111 176.725 176.600 0.024 0.000 1.051 141 K CA -0.280 56.018 56.287 0.019 0.000 1.111 141 K CB 0.174 32.687 32.500 0.021 0.000 0.849 141 K HN 0.449 nan 8.250 nan 0.000 0.479 142 R N 0.770 121.284 120.500 0.024 0.000 2.504 142 R HA -0.005 4.336 4.340 0.002 0.000 0.291 142 R C 0.545 176.863 176.300 0.029 0.000 0.974 142 R CA 0.506 56.626 56.100 0.032 0.000 1.077 142 R CB 0.502 30.822 30.300 0.033 0.000 0.926 142 R HN 0.170 nan 8.270 nan 0.000 0.407 143 A N 4.744 127.585 122.820 0.035 0.000 2.127 143 A HA 0.186 4.507 4.320 0.002 0.000 0.204 143 A C -0.070 177.512 177.584 -0.004 0.000 1.243 143 A CA -0.032 52.020 52.037 0.024 0.000 0.887 143 A CB 0.722 19.745 19.000 0.039 0.000 0.933 143 A HN 0.419 nan 8.150 nan 0.000 0.479 144 V N 2.585 122.489 119.914 -0.017 0.000 2.347 144 V HA 0.272 4.393 4.120 0.002 0.000 0.280 144 V C -0.791 175.253 176.094 -0.083 0.000 1.021 144 V CA -0.977 61.237 62.300 -0.143 0.000 0.847 144 V CB 1.332 32.973 31.823 -0.302 0.000 0.990 144 V HN 0.329 nan 8.190 nan 0.000 0.444 145 E N 3.021 123.165 120.200 -0.094 0.000 2.344 145 E HA 0.056 4.407 4.350 0.002 0.000 0.270 145 E C 0.710 177.328 176.600 0.030 0.000 1.021 145 E CA -0.093 56.308 56.400 0.003 0.000 0.887 145 E CB 0.810 30.513 29.700 0.006 0.000 0.997 145 E HN 0.641 nan 8.360 nan 0.000 0.429 146 F N 4.106 124.073 119.950 0.028 0.000 2.087 146 F HA -0.380 4.148 4.527 0.002 0.000 0.299 146 F C 2.494 178.343 175.800 0.082 0.000 1.100 146 F CA 3.117 61.199 58.000 0.136 0.000 1.226 146 F CB -0.267 38.821 39.000 0.148 0.000 0.983 146 F HN 0.545 nan 8.300 nan 0.000 0.479 147 Q N 0.376 120.285 119.800 0.182 0.000 2.124 147 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 147 Q C 2.192 178.145 176.000 -0.079 0.000 0.977 147 Q CA 1.811 57.653 55.803 0.065 0.000 0.850 147 Q CB -1.203 27.611 28.738 0.127 0.000 0.901 147 Q HN 0.759 nan 8.270 nan 0.000 0.429 148 E N -0.630 119.513 120.200 -0.095 0.000 2.072 148 E HA -0.050 4.301 4.350 0.002 0.000 0.191 148 E C 2.256 178.767 176.600 -0.147 0.000 0.985 148 E CA 0.934 57.275 56.400 -0.098 0.000 0.801 148 E CB -0.191 29.450 29.700 -0.098 0.000 0.750 148 E HN 0.652 nan 8.360 nan 0.000 0.452 149 A N 0.691 123.267 122.820 -0.406 0.000 1.898 149 A HA -0.217 4.104 4.320 0.002 0.000 0.216 149 A C 2.091 179.178 177.584 -0.828 0.000 1.181 149 A CA 1.600 53.284 52.037 -0.589 0.000 0.620 149 A CB -0.542 17.941 19.000 -0.863 0.000 0.819 149 A HN 0.273 nan 8.150 nan 0.000 0.442 150 Q N 0.055 119.322 119.800 -0.888 0.000 2.084 150 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 150 Q C 2.041 177.886 176.000 -0.259 0.000 0.978 150 Q CA 2.263 57.715 55.803 -0.585 0.000 0.844 150 Q CB -0.588 27.911 28.738 -0.398 0.000 0.898 150 Q HN 0.542 nan 8.270 nan 0.000 0.426 151 A N -0.450 122.272 122.820 -0.163 0.000 1.877 151 A HA -0.213 4.109 4.320 0.002 0.000 0.216 151 A C 2.056 179.608 177.584 -0.055 0.000 1.186 151 A CA 1.615 53.611 52.037 -0.069 0.000 0.620 151 A CB -1.270 17.715 19.000 -0.024 0.000 0.822 151 A HN 0.678 nan 8.150 nan 0.000 0.443 152 Y N 0.681 120.900 120.300 -0.134 0.000 2.165 152 Y HA -0.110 4.441 4.550 0.002 0.000 0.286 152 Y C 2.565 178.388 175.900 -0.127 0.000 1.155 152 Y CA 1.395 59.427 58.100 -0.114 0.000 1.164 152 Y CB -0.520 37.893 38.460 -0.078 0.000 0.978 152 Y HN 0.299 nan 8.280 nan 0.000 0.513 153 A N 0.134 122.778 122.820 -0.293 0.000 1.898 153 A HA -0.154 4.167 4.320 0.002 0.000 0.216 153 A C 1.918 179.364 177.584 -0.230 0.000 1.181 153 A CA 1.809 53.668 52.037 -0.296 0.000 0.620 153 A CB -0.822 18.102 19.000 -0.126 0.000 0.819 153 A HN 0.531 nan 8.150 nan 0.000 0.442 154 D N 0.454 120.758 120.400 -0.160 0.000 2.123 154 D HA -0.130 4.511 4.640 0.002 0.000 0.196 154 D C 1.209 177.429 176.300 -0.134 0.000 0.992 154 D CA 1.448 55.384 54.000 -0.107 0.000 0.833 154 D CB -0.419 40.342 40.800 -0.065 0.000 0.954 154 D HN 0.373 nan 8.370 nan 0.000 0.455 155 D N 0.055 120.348 120.400 -0.178 0.000 2.219 155 D HA -0.055 4.586 4.640 0.002 0.000 0.205 155 D C 1.024 177.194 176.300 -0.217 0.000 0.970 155 D CA 0.661 54.557 54.000 -0.173 0.000 0.851 155 D CB -0.157 40.546 40.800 -0.162 0.000 0.943 155 D HN 0.264 nan 8.370 nan 0.000 0.488 156 N N -0.111 118.394 118.700 -0.324 0.000 2.234 156 N HA 0.023 4.764 4.740 0.002 0.000 0.227 156 N C -0.510 174.881 175.510 -0.198 0.000 1.151 156 N CA 0.044 52.914 53.050 -0.300 0.000 0.865 156 N CB 0.882 39.077 38.487 -0.488 0.000 1.066 156 N HN -0.207 nan 8.380 nan 0.000 0.515 157 S N 0.907 116.514 115.700 -0.154 0.000 3.631 157 S HA -0.160 4.311 4.470 0.002 0.000 0.366 157 S C 0.021 174.571 174.600 -0.084 0.000 0.993 157 S CA 0.506 58.648 58.200 -0.097 0.000 1.167 157 S CB -1.551 61.604 63.200 -0.075 0.000 0.909 157 S HN 0.346 nan 8.310 nan 0.000 0.478 158 L N 0.320 121.487 121.223 -0.094 0.000 2.331 158 L HA 0.589 4.930 4.340 0.002 0.000 0.275 158 L C 0.655 177.529 176.870 0.006 0.000 1.022 158 L CA -1.009 53.801 54.840 -0.049 0.000 0.812 158 L CB 0.875 42.902 42.059 -0.053 0.000 1.257 158 L HN 0.150 nan 8.230 nan 0.000 0.435 159 L N 2.166 123.399 121.223 0.017 0.000 2.439 159 L HA 0.278 4.619 4.340 0.002 0.000 0.269 159 L C -0.693 176.264 176.870 0.145 0.000 1.179 159 L CA 0.366 55.232 54.840 0.043 0.000 0.828 159 L CB 0.516 42.564 42.059 -0.018 0.000 1.106 159 L HN 0.402 nan 8.230 nan 0.000 0.467 160 F N 3.874 123.808 119.950 -0.028 0.000 2.604 160 F HA 0.666 5.194 4.527 0.001 0.000 0.316 160 F C -1.151 174.652 175.800 0.006 0.000 1.136 160 F CA -0.851 57.144 58.000 -0.009 0.000 0.989 160 F CB 1.363 40.351 39.000 -0.021 0.000 1.258 160 F HN 0.303 nan 8.300 nan 0.000 0.451 161 M N 3.958 123.080 119.600 -0.797 0.000 2.569 161 M HA 0.405 4.886 4.480 0.002 0.000 0.279 161 M C -1.247 174.565 176.300 -0.814 0.000 1.253 161 M CA -0.851 53.963 55.300 -0.811 0.000 0.867 161 M CB 2.807 35.210 32.600 -0.328 0.000 1.727 161 M HN 0.493 nan 8.290 nan 0.000 0.467 162 E N 1.622 121.523 120.200 -0.499 0.000 2.301 162 E HA 0.472 4.823 4.350 0.002 0.000 0.275 162 E C -0.526 175.970 176.600 -0.174 0.000 1.030 162 E CA -0.254 56.011 56.400 -0.226 0.000 0.852 162 E CB 1.545 31.234 29.700 -0.019 0.000 1.060 162 E HN 0.691 nan 8.360 nan 0.000 0.401 163 T N -1.110 113.350 114.554 -0.156 0.000 2.887 163 T HA 0.590 4.941 4.350 0.002 0.000 0.292 163 T C -0.471 174.162 174.700 -0.112 0.000 1.087 163 T CA -0.955 61.071 62.100 -0.124 0.000 1.009 163 T CB 1.854 70.652 68.868 -0.117 0.000 1.203 163 T HN 0.245 nan 8.240 nan 0.000 0.518 164 S N -0.728 114.909 115.700 -0.104 0.000 2.720 164 S HA 0.588 5.059 4.470 0.002 0.000 0.278 164 S C 0.947 175.454 174.600 -0.154 0.000 1.172 164 S CA -0.143 57.977 58.200 -0.135 0.000 1.019 164 S CB 0.867 63.977 63.200 -0.150 0.000 1.049 164 S HN 1.190 nan 8.310 nan 0.000 0.483 165 A N 4.785 127.508 122.820 -0.162 0.000 2.015 165 A HA 0.006 4.327 4.320 0.002 0.000 0.219 165 A C 1.937 179.216 177.584 -0.510 0.000 1.163 165 A CA 1.646 53.589 52.037 -0.158 0.000 0.646 165 A CB -0.403 18.626 19.000 0.049 0.000 0.806 165 A HN 0.826 nan 8.150 nan 0.000 0.448 166 K N -0.255 119.603 120.400 -0.903 0.000 2.031 166 K HA -0.124 4.197 4.320 0.002 0.000 0.205 166 K C 1.925 178.215 176.600 -0.517 0.000 1.049 166 K CA 1.914 57.433 56.287 -1.280 0.000 0.939 166 K CB -0.246 31.636 32.500 -1.030 0.000 0.717 166 K HN 0.541 nan 8.250 nan 0.000 0.438 167 T N -3.079 111.287 114.554 -0.315 0.000 3.081 167 T HA 0.331 4.682 4.350 0.002 0.000 0.250 167 T C 1.017 175.646 174.700 -0.118 0.000 1.100 167 T CA 0.509 62.507 62.100 -0.170 0.000 1.038 167 T CB 0.341 69.133 68.868 -0.127 0.000 0.962 167 T HN 0.364 nan 8.240 nan 0.000 0.516 168 A N 0.789 123.533 122.820 -0.126 0.000 3.383 168 A HA -0.208 4.113 4.320 0.002 0.000 0.264 168 A C 0.654 178.216 177.584 -0.037 0.000 1.154 168 A CA 0.951 52.954 52.037 -0.056 0.000 1.179 168 A CB -2.718 16.267 19.000 -0.026 0.000 1.133 168 A HN 0.757 nan 8.150 nan 0.000 0.933 169 M N 0.459 120.021 119.600 -0.063 0.000 2.338 169 M HA 0.101 4.582 4.480 0.002 0.000 0.360 169 M C 0.972 177.244 176.300 -0.048 0.000 1.547 169 M CA 1.672 56.938 55.300 -0.056 0.000 1.001 169 M CB -0.314 32.242 32.600 -0.074 0.000 2.008 169 M HN 0.552 nan 8.290 nan 0.000 0.464 170 N N 1.903 120.584 118.700 -0.033 0.000 2.815 170 N HA -0.194 4.547 4.740 0.002 0.000 0.247 170 N C 0.548 176.053 175.510 -0.008 0.000 1.030 170 N CA 1.088 54.117 53.050 -0.035 0.000 0.881 170 N CB -1.518 36.920 38.487 -0.081 0.000 1.134 170 N HN 0.568 nan 8.380 nan 0.000 0.582 171 V N 0.533 120.471 119.914 0.039 0.000 2.244 171 V HA -0.202 3.919 4.120 0.002 0.000 0.244 171 V C 2.035 178.268 176.094 0.231 0.000 1.042 171 V CA 2.303 64.676 62.300 0.123 0.000 1.006 171 V CB -0.458 31.454 31.823 0.149 0.000 0.641 171 V HN 0.451 nan 8.190 nan 0.000 0.446 172 N N -0.337 118.507 118.700 0.240 0.000 2.149 172 N HA -0.189 4.552 4.740 0.002 0.000 0.188 172 N C 1.870 177.495 175.510 0.192 0.000 1.019 172 N CA 1.152 54.387 53.050 0.309 0.000 0.857 172 N CB -0.091 38.543 38.487 0.246 0.000 0.997 172 N HN 0.461 nan 8.380 nan 0.000 0.426 173 E N 1.173 121.432 120.200 0.098 0.000 2.085 173 E HA -0.171 4.180 4.350 0.002 0.000 0.194 173 E C 2.052 178.646 176.600 -0.011 0.000 0.994 173 E CA 0.656 57.081 56.400 0.041 0.000 0.801 173 E CB -0.246 29.456 29.700 0.004 0.000 0.743 173 E HN 0.458 nan 8.360 nan 0.000 0.453 174 I N -0.061 120.464 120.570 -0.075 0.000 2.252 174 I HA -0.267 3.904 4.170 0.002 0.000 0.245 174 I C 2.008 177.939 176.117 -0.310 0.000 1.102 174 I CA 0.943 62.116 61.300 -0.211 0.000 1.385 174 I CB -0.042 37.778 38.000 -0.300 0.000 1.064 174 I HN -0.050 nan 8.210 nan 0.000 0.414 175 F N -0.154 119.585 119.950 -0.352 0.000 2.134 175 F HA -0.268 4.260 4.527 0.001 0.000 0.299 175 F C 2.410 178.132 175.800 -0.130 0.000 1.097 175 F CA 1.228 58.925 58.000 -0.506 0.000 1.264 175 F CB -0.523 37.796 39.000 -1.135 0.000 1.001 175 F HN 0.058 nan 8.300 nan 0.000 0.479 176 M N -0.190 119.502 119.600 0.154 0.000 2.159 176 M HA -0.133 4.348 4.480 0.002 0.000 0.263 176 M C 2.524 178.878 176.300 0.089 0.000 1.063 176 M CA 1.596 56.996 55.300 0.166 0.000 1.110 176 M CB -1.764 30.920 32.600 0.140 0.000 1.374 176 M HN 0.181 nan 8.290 nan 0.000 0.411 177 A N 0.234 123.066 122.820 0.020 0.000 1.898 177 A HA -0.118 4.203 4.320 0.002 0.000 0.216 177 A C 2.269 179.841 177.584 -0.019 0.000 1.181 177 A CA 1.283 53.313 52.037 -0.010 0.000 0.620 177 A CB -0.786 18.188 19.000 -0.042 0.000 0.819 177 A HN 0.452 nan 8.150 nan 0.000 0.442 178 I N -0.182 120.362 120.570 -0.044 0.000 2.179 178 I HA -0.291 3.880 4.170 0.002 0.000 0.242 178 I C 2.999 179.140 176.117 0.040 0.000 1.088 178 I CA 1.080 62.356 61.300 -0.040 0.000 1.357 178 I CB -0.406 37.513 38.000 -0.134 0.000 1.051 178 I HN 0.353 nan 8.210 nan 0.000 0.409 179 A N 0.821 123.755 122.820 0.190 0.000 1.917 179 A HA -0.259 4.062 4.320 0.002 0.000 0.219 179 A C 2.313 179.885 177.584 -0.020 0.000 1.182 179 A CA 1.862 53.969 52.037 0.116 0.000 0.633 179 A CB -0.518 18.612 19.000 0.215 0.000 0.819 179 A HN 0.356 nan 8.150 nan 0.000 0.448 180 K N -0.847 119.560 120.400 0.011 0.000 2.148 180 K HA -0.060 4.261 4.320 0.002 0.000 0.204 180 K C 1.979 178.561 176.600 -0.031 0.000 1.050 180 K CA 1.136 57.420 56.287 -0.005 0.000 0.942 180 K CB -0.053 32.453 32.500 0.009 0.000 0.724 180 K HN 0.239 nan 8.250 nan 0.000 0.446 181 K N 0.906 121.280 120.400 -0.045 0.000 2.400 181 K HA 0.088 4.409 4.320 0.002 0.000 0.194 181 K C 0.405 176.957 176.600 -0.080 0.000 1.033 181 K CA 0.089 56.345 56.287 -0.051 0.000 1.021 181 K CB 0.145 32.617 32.500 -0.047 0.000 0.808 181 K HN 0.090 nan 8.250 nan 0.000 0.505 182 L N 2.460 123.595 121.223 -0.147 0.000 2.439 182 L HA 0.103 4.444 4.340 0.002 0.000 0.269 182 L C -1.633 175.173 176.870 -0.106 0.000 1.179 182 L CA -1.674 53.025 54.840 -0.235 0.000 0.828 182 L CB -0.113 41.545 42.059 -0.668 0.000 1.106 182 L HN 0.028 nan 8.230 nan 0.000 0.467 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 63.144 63.100 0.074 0.000 0.800 183 P CB 0.000 31.775 31.700 0.125 0.000 0.726