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 3lur_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXEYQLQQLA SLTLVGIKET YENGRQAQQH IAGFWQRCYQ EGVIADLQLK DATA SEQUENCE NNGDLAGILG LCIPELDGKX SYXIAVTGDN SADIAKYDVI TLASSKYXVF DATA SEQUENCE EAQGAVPKAV QQKXEEVHHY IHQYQANTVK SAPFFELYQD GDTTSEKYIT DATA SEQUENCE EIWXPVKG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.838 174.900 -0.104 0.000 0.946 0 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 3 Y N -0.981 119.091 120.300 -0.381 0.000 2.609 3 Y HA 0.786 5.337 4.550 0.001 0.000 0.336 3 Y C -0.919 174.716 175.900 -0.441 0.000 1.129 3 Y CA -1.345 56.384 58.100 -0.619 0.000 1.040 3 Y CB 1.447 39.248 38.460 -1.099 0.000 1.310 3 Y HN 0.453 nan 8.280 nan 0.000 0.460 4 Q N 2.431 122.047 119.800 -0.307 0.000 2.282 4 Q HA 0.399 4.740 4.340 0.001 0.000 0.260 4 Q C -1.452 174.469 176.000 -0.132 0.000 0.964 4 Q CA -0.942 54.696 55.803 -0.275 0.000 0.880 4 Q CB 2.871 31.445 28.738 -0.275 0.000 1.286 4 Q HN 0.863 nan 8.270 nan 0.000 0.445 5 L N 3.294 124.467 121.223 -0.084 0.000 2.281 5 L HA 0.231 4.571 4.340 0.001 0.000 0.285 5 L C -0.663 176.191 176.870 -0.028 0.000 1.074 5 L CA 0.444 55.299 54.840 0.025 0.000 0.817 5 L CB 0.582 42.677 42.059 0.060 0.000 1.168 5 L HN 0.399 nan 8.230 nan 0.000 0.434 6 Q N 4.262 124.063 119.800 0.002 0.000 2.397 6 Q HA 0.377 4.718 4.340 0.001 0.000 0.275 6 Q C -1.491 174.667 176.000 0.263 0.000 1.090 6 Q CA -0.579 55.268 55.803 0.074 0.000 0.809 6 Q CB 2.588 31.288 28.738 -0.062 0.000 1.362 6 Q HN 0.663 nan 8.270 nan 0.000 0.431 7 Q N 1.950 121.906 119.800 0.260 0.000 2.333 7 Q HA 0.617 4.957 4.340 0.001 0.000 0.267 7 Q C -1.410 174.784 176.000 0.323 0.000 1.012 7 Q CA -0.434 55.543 55.803 0.290 0.000 0.824 7 Q CB 1.275 30.115 28.738 0.169 0.000 1.290 7 Q HN 0.567 nan 8.270 nan 0.000 0.449 8 L N 2.772 124.227 121.223 0.388 0.000 2.322 8 L HA 0.713 5.053 4.340 0.001 0.000 0.281 8 L C 0.081 177.069 176.870 0.197 0.000 1.014 8 L CA -0.881 54.124 54.840 0.275 0.000 0.815 8 L CB 1.698 43.924 42.059 0.279 0.000 1.247 8 L HN 0.772 nan 8.230 nan 0.000 0.421 9 A N 2.108 125.001 122.820 0.122 0.000 2.310 9 A HA 0.279 4.600 4.320 0.001 0.000 0.260 9 A C 0.478 178.107 177.584 0.074 0.000 1.112 9 A CA -0.153 51.936 52.037 0.086 0.000 0.804 9 A CB 0.456 19.490 19.000 0.056 0.000 1.081 9 A HN 0.665 nan 8.150 nan 0.000 0.499 10 S N -1.095 114.637 115.700 0.054 0.000 2.552 10 S HA 0.343 4.813 4.470 0.001 0.000 0.289 10 S C -0.352 174.254 174.600 0.011 0.000 1.304 10 S CA 0.140 58.362 58.200 0.037 0.000 1.063 10 S CB -0.821 62.395 63.200 0.026 0.000 0.848 10 S HN 0.436 nan 8.310 nan 0.000 0.499 11 L N 3.571 124.789 121.223 -0.009 0.000 2.354 11 L HA 0.465 4.805 4.340 0.001 0.000 0.264 11 L C -0.173 176.662 176.870 -0.058 0.000 1.008 11 L CA -0.815 53.996 54.840 -0.048 0.000 0.819 11 L CB 2.552 44.554 42.059 -0.095 0.000 1.339 11 L HN 0.496 nan 8.230 nan 0.000 0.420 12 T N 3.399 117.914 114.554 -0.066 0.000 2.743 12 T HA 0.526 4.876 4.350 0.001 0.000 0.292 12 T C -0.222 174.421 174.700 -0.095 0.000 0.972 12 T CA -0.348 61.713 62.100 -0.064 0.000 0.967 12 T CB 0.361 69.200 68.868 -0.047 0.000 0.926 12 T HN 0.224 nan 8.240 nan 0.000 0.459 13 L N 3.690 124.851 121.223 -0.104 0.000 2.289 13 L HA 0.639 4.979 4.340 0.001 0.000 0.285 13 L C -0.367 176.436 176.870 -0.112 0.000 1.049 13 L CA -1.042 53.716 54.840 -0.137 0.000 0.804 13 L CB 1.387 43.347 42.059 -0.165 0.000 1.195 13 L HN 0.298 nan 8.230 nan 0.000 0.428 14 V N 2.501 122.332 119.914 -0.139 0.000 2.448 14 V HA 0.921 5.041 4.120 0.001 0.000 0.295 14 V C 0.409 176.374 176.094 -0.215 0.000 1.025 14 V CA -0.094 62.120 62.300 -0.144 0.000 0.859 14 V CB 1.187 32.910 31.823 -0.165 0.000 0.988 14 V HN 1.046 nan 8.190 nan 0.000 0.431 15 G N 4.821 113.533 108.800 -0.146 0.000 2.441 15 G HA2 0.433 4.393 3.960 0.001 0.000 0.225 15 G HA3 0.433 4.393 3.960 0.001 0.000 0.225 15 G C -2.005 172.959 174.900 0.108 0.000 1.200 15 G CA -0.514 44.502 45.100 -0.140 0.000 0.947 15 G HN 0.355 nan 8.290 nan 0.000 0.484 16 I N 1.125 121.755 120.570 0.100 0.000 2.499 16 I HA 0.509 4.680 4.170 0.001 0.000 0.288 16 I C -0.421 175.846 176.117 0.250 0.000 1.048 16 I CA -0.689 60.736 61.300 0.209 0.000 1.062 16 I CB 1.580 39.748 38.000 0.280 0.000 1.238 16 I HN 0.611 nan 8.210 nan 0.000 0.426 17 K N 5.761 126.237 120.400 0.127 0.000 2.292 17 K HA 0.592 4.912 4.320 0.001 0.000 0.257 17 K C -0.808 175.698 176.600 -0.158 0.000 0.940 17 K CA -0.413 55.884 56.287 0.017 0.000 0.811 17 K CB 2.065 34.542 32.500 -0.038 0.000 1.120 17 K HN 0.589 nan 8.250 nan 0.000 0.428 18 E N 1.534 121.500 120.200 -0.389 0.000 2.244 18 E HA 0.315 4.665 4.350 0.001 0.000 0.266 18 E C -1.149 174.985 176.600 -0.777 0.000 0.914 18 E CA -1.056 54.950 56.400 -0.657 0.000 0.794 18 E CB 2.407 31.504 29.700 -1.005 0.000 1.210 18 E HN 0.452 nan 8.360 nan 0.000 0.414 19 T N 1.841 115.936 114.554 -0.765 0.000 2.807 19 T HA 0.441 4.791 4.350 0.001 0.000 0.279 19 T C -1.246 173.018 174.700 -0.726 0.000 0.993 19 T CA -0.579 61.153 62.100 -0.615 0.000 0.970 19 T CB 0.256 68.950 68.868 -0.291 0.000 0.950 19 T HN 0.223 nan 8.240 nan 0.000 0.441 20 Y N 0.697 120.913 120.300 -0.140 0.000 2.487 20 Y HA 0.423 4.974 4.550 0.000 0.000 0.337 20 Y C 1.551 177.399 175.900 -0.087 0.000 1.076 20 Y CA -1.475 56.523 58.100 -0.171 0.000 1.115 20 Y CB 0.994 39.332 38.460 -0.202 0.000 1.235 20 Y HN 0.564 nan 8.280 nan 0.000 0.468 21 E N 1.600 121.851 120.200 0.085 0.000 2.118 21 E HA -0.171 4.179 4.350 0.001 0.000 0.195 21 E C -0.466 176.170 176.600 0.061 0.000 0.992 21 E CA 1.676 58.106 56.400 0.050 0.000 0.804 21 E CB 0.018 29.743 29.700 0.041 0.000 0.741 21 E HN 0.812 nan 8.360 nan 0.000 0.458 22 N N -3.950 114.800 118.700 0.083 0.000 3.020 22 N HA 0.260 5.000 4.740 0.001 0.000 0.248 22 N C 0.828 176.390 175.510 0.087 0.000 1.480 22 N CA -0.284 52.810 53.050 0.074 0.000 0.874 22 N CB 0.313 38.831 38.487 0.051 0.000 1.433 22 N HN -0.083 nan 8.380 nan 0.000 0.530 23 G N -0.171 108.677 108.800 0.079 0.000 2.440 23 G HA2 -0.329 3.631 3.960 0.001 0.000 0.218 23 G HA3 -0.329 3.631 3.960 0.001 0.000 0.218 23 G C 1.242 176.175 174.900 0.054 0.000 1.154 23 G CA 1.197 46.348 45.100 0.084 0.000 0.767 23 G HN 0.706 nan 8.290 nan 0.000 0.552 24 R N 0.052 120.574 120.500 0.038 0.000 2.066 24 R HA -0.051 4.289 4.340 0.001 0.000 0.232 24 R C 2.680 178.991 176.300 0.017 0.000 1.131 24 R CA 1.649 57.763 56.100 0.023 0.000 0.955 24 R CB -0.313 30.000 30.300 0.020 0.000 0.851 24 R HN 0.438 nan 8.270 nan 0.000 0.432 25 Q N -0.334 119.484 119.800 0.030 0.000 2.124 25 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 25 Q C 2.145 178.081 176.000 -0.106 0.000 0.977 25 Q CA 1.458 57.288 55.803 0.045 0.000 0.850 25 Q CB -0.075 28.701 28.738 0.063 0.000 0.901 25 Q HN 0.454 nan 8.270 nan 0.000 0.429 26 A N 0.728 123.446 122.820 -0.170 0.000 1.877 26 A HA -0.236 4.085 4.320 0.001 0.000 0.216 26 A C 2.167 179.603 177.584 -0.246 0.000 1.186 26 A CA 1.594 53.404 52.037 -0.378 0.000 0.620 26 A CB -0.722 18.325 19.000 0.078 0.000 0.822 26 A HN 0.257 nan 8.150 nan 0.000 0.443 27 Q N -0.770 118.987 119.800 -0.072 0.000 2.135 27 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 27 Q C 2.233 178.195 176.000 -0.063 0.000 0.981 27 Q CA 1.811 57.593 55.803 -0.035 0.000 0.856 27 Q CB -0.604 28.141 28.738 0.012 0.000 0.902 27 Q HN 0.910 nan 8.270 nan 0.000 0.425 28 Q N -1.255 118.504 119.800 -0.068 0.000 2.369 28 Q HA -0.088 4.253 4.340 0.001 0.000 0.206 28 Q C 1.425 177.300 176.000 -0.209 0.000 0.963 28 Q CA 1.166 56.906 55.803 -0.105 0.000 0.894 28 Q CB 0.057 28.741 28.738 -0.091 0.000 0.965 28 Q HN 0.699 nan 8.270 nan 0.000 0.475 29 H N -1.250 117.634 119.070 -0.309 0.000 2.729 29 H HA 0.162 4.718 4.556 0.000 0.000 0.263 29 H C 1.531 176.757 175.328 -0.169 0.000 0.961 29 H CA 0.093 55.955 56.048 -0.310 0.000 1.217 29 H CB 0.520 29.846 29.762 -0.728 0.000 1.447 29 H HN 0.076 nan 8.280 nan 0.000 0.496 30 I N 0.430 120.946 120.570 -0.091 0.000 2.179 30 I HA -0.271 3.900 4.170 0.001 0.000 0.242 30 I C 2.503 178.726 176.117 0.176 0.000 1.088 30 I CA 1.225 62.491 61.300 -0.057 0.000 1.357 30 I CB -0.211 37.610 38.000 -0.299 0.000 1.051 30 I HN 0.302 nan 8.210 nan 0.000 0.409 31 A N 0.791 123.683 122.820 0.120 0.000 1.902 31 A HA -0.142 4.178 4.320 0.001 0.000 0.217 31 A C 2.425 180.117 177.584 0.179 0.000 1.181 31 A CA 1.947 54.072 52.037 0.146 0.000 0.623 31 A CB -1.427 17.599 19.000 0.044 0.000 0.818 31 A HN 0.478 nan 8.150 nan 0.000 0.443 32 G N -1.436 107.446 108.800 0.138 0.000 2.408 32 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 32 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 32 G C 1.410 176.463 174.900 0.254 0.000 1.150 32 G CA 1.088 46.278 45.100 0.149 0.000 0.776 32 G HN 0.441 nan 8.290 nan 0.000 0.542 33 F N 0.527 120.542 119.950 0.107 0.000 2.102 33 F HA 0.013 4.541 4.527 0.001 0.000 0.298 33 F C 2.280 178.129 175.800 0.082 0.000 1.105 33 F CA 0.668 58.723 58.000 0.091 0.000 1.239 33 F CB -0.595 38.455 39.000 0.082 0.000 0.991 33 F HN 0.239 nan 8.300 nan 0.000 0.474 34 W N 0.881 122.160 121.300 -0.035 0.000 2.338 34 W HA -0.219 4.441 4.660 0.000 0.000 0.304 34 W C 2.824 179.319 176.519 -0.041 0.000 1.212 34 W CA 1.856 59.126 57.345 -0.125 0.000 1.264 34 W CB -0.831 28.568 29.460 -0.101 0.000 1.142 34 W HN 0.104 nan 8.180 nan 0.000 0.512 35 Q N 0.413 120.366 119.800 0.255 0.000 2.084 35 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 35 Q C 2.235 178.351 176.000 0.194 0.000 0.978 35 Q CA 1.607 57.535 55.803 0.207 0.000 0.844 35 Q CB -0.165 28.659 28.738 0.145 0.000 0.898 35 Q HN 0.309 nan 8.270 nan 0.000 0.426 36 R N -0.681 119.912 120.500 0.154 0.000 2.073 36 R HA -0.121 4.220 4.340 0.001 0.000 0.234 36 R C 2.531 178.879 176.300 0.080 0.000 1.134 36 R CA 1.562 57.738 56.100 0.126 0.000 0.952 36 R CB -0.411 29.992 30.300 0.172 0.000 0.850 36 R HN 0.349 nan 8.270 nan 0.000 0.433 37 C N -0.367 118.932 119.300 -0.002 0.000 2.422 37 C HA -0.125 4.336 4.460 0.001 0.000 0.279 37 C C 2.416 177.448 174.990 0.071 0.000 1.305 37 C CA 0.227 59.213 59.018 -0.052 0.000 1.757 37 C CB -0.952 26.609 27.740 -0.299 0.000 1.962 37 C HN 0.475 nan 8.230 nan 0.000 0.499 38 Y N 2.336 122.642 120.300 0.011 0.000 2.109 38 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 38 Y C 2.780 178.696 175.900 0.026 0.000 1.131 38 Y CA 2.263 60.386 58.100 0.038 0.000 1.121 38 Y CB -0.855 37.644 38.460 0.064 0.000 0.987 38 Y HN 0.504 nan 8.280 nan 0.000 0.495 39 Q N -0.333 119.452 119.800 -0.025 0.000 2.224 39 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 39 Q C 1.441 177.384 176.000 -0.095 0.000 0.970 39 Q CA 1.863 57.592 55.803 -0.123 0.000 0.865 39 Q CB -0.527 28.213 28.738 0.004 0.000 0.922 39 Q HN 0.593 nan 8.270 nan 0.000 0.445 40 E N 0.341 120.521 120.200 -0.035 0.000 2.481 40 E HA 0.063 4.414 4.350 0.001 0.000 0.195 40 E C 0.622 177.205 176.600 -0.029 0.000 1.047 40 E CA 0.300 56.688 56.400 -0.020 0.000 0.867 40 E CB 0.228 29.937 29.700 0.016 0.000 0.858 40 E HN 0.677 nan 8.360 nan 0.000 0.513 41 G N 0.667 109.431 108.800 -0.059 0.000 2.141 41 G HA2 -0.285 3.675 3.960 0.001 0.000 0.242 41 G HA3 -0.285 3.675 3.960 0.001 0.000 0.242 41 G C 0.993 175.903 174.900 0.017 0.000 0.982 41 G CA 0.311 45.384 45.100 -0.045 0.000 0.662 41 G HN 0.215 nan 8.290 nan 0.000 0.527 42 V N 0.647 120.585 119.914 0.041 0.000 2.307 42 V HA -0.122 3.998 4.120 0.001 0.000 0.245 42 V C 2.794 178.906 176.094 0.030 0.000 1.045 42 V CA 2.261 64.613 62.300 0.087 0.000 1.024 42 V CB -0.492 31.377 31.823 0.076 0.000 0.651 42 V HN 0.559 nan 8.190 nan 0.000 0.449 43 I N 0.482 121.074 120.570 0.038 0.000 2.226 43 I HA -0.230 3.940 4.170 0.001 0.000 0.245 43 I C 2.697 178.843 176.117 0.049 0.000 1.100 43 I CA 1.443 62.781 61.300 0.064 0.000 1.374 43 I CB -0.624 37.493 38.000 0.195 0.000 1.057 43 I HN 0.284 nan 8.210 nan 0.000 0.413 44 A N 0.509 123.353 122.820 0.039 0.000 1.883 44 A HA -0.322 3.999 4.320 0.001 0.000 0.217 44 A C 2.018 179.610 177.584 0.014 0.000 1.186 44 A CA 2.476 54.525 52.037 0.021 0.000 0.624 44 A CB -0.780 18.214 19.000 -0.009 0.000 0.822 44 A HN 0.444 nan 8.150 nan 0.000 0.444 45 D N -0.272 120.142 120.400 0.023 0.000 2.117 45 D HA -0.099 4.541 4.640 0.001 0.000 0.197 45 D C 1.821 178.098 176.300 -0.039 0.000 0.987 45 D CA 1.078 55.098 54.000 0.034 0.000 0.829 45 D CB -0.229 40.653 40.800 0.136 0.000 0.961 45 D HN 0.414 nan 8.370 nan 0.000 0.460 46 L N 0.177 121.339 121.223 -0.103 0.000 2.191 46 L HA -0.175 4.166 4.340 0.001 0.000 0.212 46 L C 2.452 179.266 176.870 -0.094 0.000 1.103 46 L CA 0.669 55.401 54.840 -0.179 0.000 0.769 46 L CB -0.480 41.455 42.059 -0.206 0.000 0.908 46 L HN 0.143 nan 8.230 nan 0.000 0.438 47 Q N 0.223 120.001 119.800 -0.037 0.000 2.133 47 Q HA -0.223 4.118 4.340 0.001 0.000 0.208 47 Q C 2.261 178.248 176.000 -0.021 0.000 0.991 47 Q CA 1.641 57.437 55.803 -0.012 0.000 0.867 47 Q CB -0.515 28.230 28.738 0.011 0.000 0.911 47 Q HN 0.556 nan 8.270 nan 0.000 0.417 48 L N 0.332 121.541 121.223 -0.023 0.000 2.313 48 L HA -0.072 4.269 4.340 0.001 0.000 0.214 48 L C 1.937 178.788 176.870 -0.031 0.000 1.119 48 L CA 0.580 55.410 54.840 -0.017 0.000 0.809 48 L CB -0.171 41.885 42.059 -0.004 0.000 0.933 48 L HN 0.055 nan 8.230 nan 0.000 0.449 49 K N -0.515 119.849 120.400 -0.061 0.000 2.361 49 K HA 0.052 4.372 4.320 0.001 0.000 0.196 49 K C 0.621 177.174 176.600 -0.077 0.000 1.039 49 K CA 0.004 56.244 56.287 -0.079 0.000 1.001 49 K CB -0.386 32.026 32.500 -0.148 0.000 0.795 49 K HN 0.108 nan 8.250 nan 0.000 0.495 50 N N 3.436 122.094 118.700 -0.069 0.000 2.438 50 N HA -0.068 4.672 4.740 0.001 0.000 0.267 50 N C 0.471 175.954 175.510 -0.045 0.000 1.222 50 N CA 0.128 53.140 53.050 -0.063 0.000 0.930 50 N CB 0.431 38.889 38.487 -0.048 0.000 1.083 50 N HN 0.117 nan 8.380 nan 0.000 0.476 51 N N 3.334 122.004 118.700 -0.050 0.000 2.461 51 N HA 0.030 4.770 4.740 0.001 0.000 0.188 51 N C 1.043 176.535 175.510 -0.030 0.000 1.134 51 N CA 0.678 53.706 53.050 -0.036 0.000 0.878 51 N CB -0.233 38.231 38.487 -0.037 0.000 0.972 51 N HN 0.632 nan 8.380 nan 0.000 0.456 52 G N 0.194 108.975 108.800 -0.033 0.000 2.179 52 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 52 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 52 G C 0.563 175.446 174.900 -0.029 0.000 0.977 52 G CA 0.417 45.503 45.100 -0.023 0.000 0.641 52 G HN 0.381 nan 8.290 nan 0.000 0.533 53 D N -0.013 120.359 120.400 -0.046 0.000 2.123 53 D HA -0.004 4.636 4.640 0.001 0.000 0.196 53 D C 1.420 177.679 176.300 -0.068 0.000 0.992 53 D CA 1.108 55.077 54.000 -0.052 0.000 0.833 53 D CB 0.088 40.846 40.800 -0.069 0.000 0.954 53 D HN 0.511 nan 8.370 nan 0.000 0.455 54 L N -0.034 121.128 121.223 -0.101 0.000 2.362 54 L HA 0.494 4.835 4.340 0.001 0.000 0.275 54 L C -0.175 176.661 176.870 -0.056 0.000 0.998 54 L CA -0.884 53.890 54.840 -0.110 0.000 0.820 54 L CB 2.248 44.162 42.059 -0.241 0.000 1.270 54 L HN -0.231 nan 8.230 nan 0.000 0.415 55 A N 2.941 125.759 122.820 -0.005 0.000 3.118 55 A HA 0.689 5.010 4.320 0.001 0.000 0.256 55 A C 0.482 178.095 177.584 0.049 0.000 1.667 55 A CA 0.315 52.365 52.037 0.022 0.000 1.338 55 A CB -0.692 18.330 19.000 0.036 0.000 1.127 55 A HN 0.878 nan 8.150 nan 0.000 0.634 56 G N -0.689 108.135 108.800 0.040 0.000 2.340 56 G HA2 0.421 4.381 3.960 0.001 0.000 0.299 56 G HA3 0.421 4.381 3.960 0.001 0.000 0.299 56 G C -1.333 173.620 174.900 0.088 0.000 1.291 56 G CA -0.622 44.536 45.100 0.097 0.000 0.841 56 G HN 0.513 nan 8.290 nan 0.000 0.500 57 I N -0.031 120.652 120.570 0.188 0.000 2.392 57 I HA 0.629 4.799 4.170 0.001 0.000 0.295 57 I C -0.790 175.501 176.117 0.291 0.000 0.985 57 I CA -0.989 60.427 61.300 0.193 0.000 1.221 57 I CB 1.140 39.284 38.000 0.240 0.000 1.366 57 I HN 0.330 nan 8.210 nan 0.000 0.467 58 L N 6.808 128.104 121.223 0.122 0.000 2.325 58 L HA 0.589 4.929 4.340 0.001 0.000 0.279 58 L C 0.429 177.414 176.870 0.192 0.000 1.054 58 L CA -0.059 54.837 54.840 0.095 0.000 0.804 58 L CB 1.497 43.391 42.059 -0.274 0.000 1.200 58 L HN 0.640 nan 8.230 nan 0.000 0.436 59 G N 3.457 112.482 108.800 0.374 0.000 2.671 59 G HA2 0.622 4.582 3.960 0.001 0.000 0.318 59 G HA3 0.622 4.582 3.960 0.001 0.000 0.318 59 G C -1.062 173.794 174.900 -0.073 0.000 1.250 59 G CA -0.288 44.994 45.100 0.304 0.000 1.028 59 G HN 0.329 nan 8.290 nan 0.000 0.501 60 L N 2.104 123.026 121.223 -0.501 0.000 2.296 60 L HA 0.435 4.776 4.340 0.001 0.000 0.286 60 L C 0.346 176.881 176.870 -0.559 0.000 1.023 60 L CA -0.755 53.873 54.840 -0.354 0.000 0.812 60 L CB 1.911 43.818 42.059 -0.253 0.000 1.223 60 L HN 0.462 nan 8.230 nan 0.000 0.421 61 C N 5.760 124.781 119.300 -0.466 0.000 2.347 61 C HA 0.620 5.081 4.460 0.001 0.000 0.353 61 C C 0.143 174.944 174.990 -0.315 0.000 1.273 61 C CA -0.596 58.162 59.018 -0.433 0.000 1.861 61 C CB -0.863 26.304 27.740 -0.954 0.000 2.420 61 C HN 0.716 nan 8.230 nan 0.000 0.542 62 I N 8.470 128.983 120.570 -0.094 0.000 2.428 62 I HA 0.305 4.475 4.170 0.001 0.000 0.279 62 I C -2.156 173.995 176.117 0.056 0.000 1.040 62 I CA -1.692 59.603 61.300 -0.007 0.000 1.171 62 I CB 1.326 39.313 38.000 -0.022 0.000 1.312 62 I HN 0.460 nan 8.210 nan 0.000 0.470 63 P HA 0.063 nan 4.420 nan 0.000 0.271 63 P C 0.230 177.581 177.300 0.085 0.000 1.220 63 P CA -0.043 63.137 63.100 0.133 0.000 0.768 63 P CB 0.722 32.535 31.700 0.189 0.000 0.848 64 E N 2.942 123.181 120.200 0.064 0.000 2.489 64 E HA 0.078 4.429 4.350 0.001 0.000 0.193 64 E C 0.871 177.495 176.600 0.039 0.000 1.057 64 E CA -0.010 56.413 56.400 0.038 0.000 0.866 64 E CB -0.130 29.581 29.700 0.019 0.000 0.916 64 E HN 0.440 nan 8.360 nan 0.000 0.500 65 L N 0.921 122.176 121.223 0.053 0.000 4.496 65 L HA -0.255 4.085 4.340 0.001 0.000 0.419 65 L C -0.012 176.879 176.870 0.035 0.000 1.139 65 L CA 1.056 55.924 54.840 0.047 0.000 0.975 65 L CB -1.658 40.426 42.059 0.041 0.000 2.099 65 L HN 0.171 nan 8.230 nan 0.000 0.818 66 D N -1.575 118.845 120.400 0.034 0.000 2.594 66 D HA 0.408 5.048 4.640 0.001 0.000 0.256 66 D C 1.204 177.521 176.300 0.029 0.000 1.393 66 D CA 0.576 54.592 54.000 0.026 0.000 0.797 66 D CB 0.582 41.392 40.800 0.018 0.000 1.110 66 D HN 0.288 nan 8.370 nan 0.000 0.495 67 G N 0.461 109.285 108.800 0.039 0.000 2.284 67 G HA2 -0.298 3.662 3.960 0.001 0.000 0.230 67 G HA3 -0.298 3.662 3.960 0.001 0.000 0.230 67 G C 0.434 175.366 174.900 0.052 0.000 1.021 67 G CA 0.088 45.214 45.100 0.043 0.000 0.619 67 G HN 0.435 nan 8.290 nan 0.000 0.510 74 A N 4.830 127.515 122.820 -0.224 0.000 2.599 74 A HA 0.957 5.278 4.320 0.001 0.000 0.290 74 A C -1.438 176.038 177.584 -0.181 0.000 1.101 74 A CA -0.641 51.274 52.037 -0.204 0.000 0.674 74 A CB 2.030 20.909 19.000 -0.203 0.000 1.277 74 A HN 0.970 nan 8.150 nan 0.000 0.419 75 V N -2.009 117.791 119.914 -0.191 0.000 3.074 75 V HA 0.886 5.006 4.120 0.001 0.000 0.314 75 V C 0.126 176.110 176.094 -0.182 0.000 1.117 75 V CA -0.179 62.019 62.300 -0.169 0.000 1.014 75 V CB 1.316 33.059 31.823 -0.133 0.000 1.057 75 V HN 1.560 nan 8.190 nan 0.000 0.438 76 T N 0.591 115.038 114.554 -0.178 0.000 2.817 76 T HA 0.671 5.021 4.350 0.001 0.000 0.295 76 T C 0.428 175.059 174.700 -0.116 0.000 0.958 76 T CA 0.436 62.441 62.100 -0.157 0.000 1.157 76 T CB 0.376 69.150 68.868 -0.156 0.000 0.898 76 T HN 1.648 nan 8.240 nan 0.000 0.536 77 G N 2.800 111.538 108.800 -0.103 0.000 3.107 77 G HA2 0.726 4.686 3.960 0.001 0.000 0.233 77 G HA3 0.726 4.686 3.960 0.001 0.000 0.233 77 G C -1.444 173.420 174.900 -0.059 0.000 1.168 77 G CA -0.509 44.543 45.100 -0.080 0.000 0.801 77 G HN 0.902 nan 8.290 nan 0.000 0.605 78 D N -2.791 117.582 120.400 -0.045 0.000 2.752 78 D HA 0.234 4.874 4.640 0.001 0.000 0.313 78 D C -0.206 176.082 176.300 -0.020 0.000 1.225 78 D CA -0.794 53.188 54.000 -0.030 0.000 0.976 78 D CB 0.325 41.111 40.800 -0.023 0.000 1.443 78 D HN 0.243 nan 8.370 nan 0.000 0.515 79 N N -0.967 117.726 118.700 -0.013 0.000 2.521 79 N HA 0.005 4.745 4.740 0.001 0.000 0.188 79 N C 1.048 176.558 175.510 0.000 0.000 1.146 79 N CA 0.680 53.727 53.050 -0.006 0.000 0.893 79 N CB 0.037 38.521 38.487 -0.005 0.000 0.975 79 N HN 0.434 nan 8.380 nan 0.000 0.451 80 S N -0.346 115.353 115.700 -0.001 0.000 2.522 80 S HA 0.178 4.648 4.470 0.001 0.000 0.227 80 S C 1.026 175.636 174.600 0.015 0.000 0.986 80 S CA -0.404 57.798 58.200 0.005 0.000 0.929 80 S CB -0.086 63.115 63.200 0.002 0.000 0.769 80 S HN 0.266 nan 8.310 nan 0.000 0.529 81 A N 2.147 124.977 122.820 0.018 0.000 2.498 81 A HA 0.268 4.588 4.320 0.001 0.000 0.239 81 A C 0.204 177.824 177.584 0.061 0.000 1.068 81 A CA -0.198 51.867 52.037 0.047 0.000 0.766 81 A CB -0.122 18.901 19.000 0.040 0.000 1.003 81 A HN 0.355 nan 8.150 nan 0.000 0.497 82 D N 2.134 122.586 120.400 0.086 0.000 2.342 82 D HA 0.095 4.735 4.640 0.001 0.000 0.260 82 D C 1.305 177.635 176.300 0.051 0.000 1.278 82 D CA -0.105 53.926 54.000 0.052 0.000 0.910 82 D CB 0.146 40.965 40.800 0.032 0.000 1.079 82 D HN 0.452 nan 8.370 nan 0.000 0.496 83 I N 1.276 121.863 120.570 0.029 0.000 3.176 83 I HA 0.018 4.189 4.170 0.001 0.000 0.275 83 I C 1.508 177.623 176.117 -0.003 0.000 1.298 83 I CA 0.387 61.700 61.300 0.022 0.000 1.445 83 I CB 0.011 38.018 38.000 0.013 0.000 1.075 83 I HN 0.249 nan 8.210 nan 0.000 0.482 84 A N 1.261 124.068 122.820 -0.022 0.000 2.132 84 A HA 0.028 4.348 4.320 0.001 0.000 0.213 84 A C 2.358 179.887 177.584 -0.091 0.000 1.154 84 A CA 0.720 52.730 52.037 -0.045 0.000 0.753 84 A CB -0.184 18.791 19.000 -0.041 0.000 0.826 84 A HN 0.487 nan 8.150 nan 0.000 0.469 85 K N -2.261 118.059 120.400 -0.133 0.000 2.313 85 K HA 0.176 4.497 4.320 0.001 0.000 0.197 85 K C -0.777 175.512 176.600 -0.519 0.000 1.061 85 K CA 0.281 56.369 56.287 -0.333 0.000 0.980 85 K CB 0.218 32.489 32.500 -0.381 0.000 0.888 85 K HN 0.337 nan 8.250 nan 0.000 0.502 86 Y N 1.125 121.415 120.300 -0.016 0.000 2.536 86 Y HA 0.272 4.822 4.550 0.000 0.000 0.347 86 Y C -0.737 175.149 175.900 -0.023 0.000 1.000 86 Y CA -1.723 56.365 58.100 -0.020 0.000 1.051 86 Y CB 1.486 39.931 38.460 -0.025 0.000 1.259 86 Y HN -0.065 nan 8.280 nan 0.000 0.468 87 D N 1.748 122.251 120.400 0.171 0.000 2.351 87 D HA 0.324 4.964 4.640 0.001 0.000 0.251 87 D C -0.883 175.448 176.300 0.052 0.000 1.137 87 D CA 0.286 54.329 54.000 0.071 0.000 0.879 87 D CB 1.599 42.426 40.800 0.044 0.000 1.181 87 D HN 0.138 nan 8.370 nan 0.000 0.448 88 V N 4.309 124.237 119.914 0.022 0.000 2.443 88 V HA 0.420 4.540 4.120 0.001 0.000 0.293 88 V C 0.299 176.383 176.094 -0.016 0.000 1.021 88 V CA -0.755 61.545 62.300 -0.001 0.000 0.848 88 V CB 1.410 33.238 31.823 0.008 0.000 0.998 88 V HN 0.396 nan 8.190 nan 0.000 0.424 89 I N 1.167 121.717 120.570 -0.033 0.000 2.892 89 I HA 0.765 4.935 4.170 0.001 0.000 0.306 89 I C -0.279 175.816 176.117 -0.036 0.000 1.078 89 I CA -0.491 60.789 61.300 -0.032 0.000 1.032 89 I CB 2.739 40.716 38.000 -0.037 0.000 1.229 89 I HN 0.388 nan 8.210 nan 0.000 0.435 90 T N 4.935 119.475 114.554 -0.023 0.000 2.767 90 T HA 0.430 4.780 4.350 0.001 0.000 0.288 90 T C -0.455 174.239 174.700 -0.010 0.000 0.963 90 T CA -0.196 61.893 62.100 -0.018 0.000 1.019 90 T CB 1.014 69.878 68.868 -0.006 0.000 0.923 90 T HN 0.458 nan 8.240 nan 0.000 0.468 91 L N 4.714 125.928 121.223 -0.015 0.000 2.268 91 L HA 0.629 4.970 4.340 0.001 0.000 0.289 91 L C 0.468 177.370 176.870 0.053 0.000 1.064 91 L CA -0.403 54.447 54.840 0.017 0.000 0.824 91 L CB -0.342 41.705 42.059 -0.019 0.000 1.202 91 L HN 0.745 nan 8.230 nan 0.000 0.433 92 A N 3.635 126.494 122.820 0.065 0.000 2.498 92 A HA 0.272 4.592 4.320 0.001 0.000 0.239 92 A C 0.640 178.285 177.584 0.101 0.000 1.068 92 A CA 0.251 52.328 52.037 0.066 0.000 0.766 92 A CB 0.005 19.036 19.000 0.052 0.000 1.003 92 A HN 0.813 nan 8.150 nan 0.000 0.497 93 S N 0.997 116.751 115.700 0.090 0.000 2.558 93 S HA 0.338 4.808 4.470 0.001 0.000 0.293 93 S C 0.298 174.959 174.600 0.102 0.000 1.292 93 S CA 0.846 59.116 58.200 0.116 0.000 1.063 93 S CB -0.142 63.109 63.200 0.084 0.000 0.831 93 S HN 1.499 nan 8.310 nan 0.000 0.499 94 S N 3.040 118.824 115.700 0.140 0.000 2.565 94 S HA 0.456 4.927 4.470 0.001 0.000 0.269 94 S C -1.517 173.096 174.600 0.021 0.000 1.153 94 S CA -0.934 57.254 58.200 -0.020 0.000 0.835 94 S CB 0.894 63.939 63.200 -0.259 0.000 1.122 94 S HN 0.787 nan 8.310 nan 0.000 0.462 95 K N 1.244 121.609 120.400 -0.059 0.000 2.118 95 K HA 0.562 4.882 4.320 0.001 0.000 0.264 95 K C -1.306 175.197 176.600 -0.161 0.000 1.000 95 K CA -0.249 56.061 56.287 0.037 0.000 0.929 95 K CB 0.692 33.217 32.500 0.040 0.000 1.021 95 K HN 0.538 nan 8.250 nan 0.000 0.463 99 F N 1.393 121.193 119.950 -0.251 0.000 2.523 99 F HA 0.731 5.259 4.527 0.001 0.000 0.329 99 F C 0.590 176.297 175.800 -0.154 0.000 1.061 99 F CA -0.700 57.202 58.000 -0.164 0.000 0.967 99 F CB 1.714 40.632 39.000 -0.137 0.000 1.218 99 F HN 0.413 nan 8.300 nan 0.000 0.480 100 E N 0.748 120.986 120.200 0.064 0.000 2.187 100 E HA 0.668 5.018 4.350 0.001 0.000 0.268 100 E C -1.170 175.437 176.600 0.013 0.000 0.896 100 E CA -1.005 55.394 56.400 -0.002 0.000 0.766 100 E CB 2.025 31.695 29.700 -0.050 0.000 1.142 100 E HN 0.631 nan 8.360 nan 0.000 0.408 101 A N 3.409 126.229 122.820 0.001 0.000 2.288 101 A HA 0.295 4.615 4.320 0.001 0.000 0.320 101 A C -0.621 176.968 177.584 0.009 0.000 1.217 101 A CA -0.511 51.535 52.037 0.015 0.000 0.840 101 A CB 0.913 19.934 19.000 0.035 0.000 1.179 101 A HN 0.596 nan 8.150 nan 0.000 0.504 102 Q N 2.074 121.883 119.800 0.016 0.000 2.348 102 Q HA 0.554 4.894 4.340 0.001 0.000 0.265 102 Q C -0.026 176.006 176.000 0.053 0.000 0.998 102 Q CA 0.254 56.069 55.803 0.019 0.000 0.831 102 Q CB 1.274 30.013 28.738 0.001 0.000 1.251 102 Q HN 1.502 nan 8.270 nan 0.000 0.456 103 G N 1.610 110.471 108.800 0.100 0.000 2.369 103 G HA2 0.259 4.220 3.960 0.001 0.000 0.295 103 G HA3 0.259 4.220 3.960 0.001 0.000 0.295 103 G C -1.435 173.545 174.900 0.134 0.000 1.298 103 G CA -0.528 44.632 45.100 0.099 0.000 0.940 103 G HN 0.746 nan 8.290 nan 0.000 0.536 104 A N -0.820 122.042 122.820 0.070 0.000 2.498 104 A HA 0.573 4.894 4.320 0.001 0.000 0.239 104 A C 0.650 178.246 177.584 0.019 0.000 1.068 104 A CA 0.286 52.339 52.037 0.026 0.000 0.766 104 A CB 0.406 19.400 19.000 -0.010 0.000 1.003 104 A HN 1.734 nan 8.150 nan 0.000 0.497 105 V N 4.790 124.680 119.914 -0.040 0.000 2.509 105 V HA 0.300 4.420 4.120 0.001 0.000 0.284 105 V C -1.000 175.017 176.094 -0.128 0.000 1.047 105 V CA -0.514 61.749 62.300 -0.062 0.000 0.952 105 V CB 1.356 33.093 31.823 -0.142 0.000 0.988 105 V HN 0.977 nan 8.190 nan 0.000 0.469 106 P HA 0.076 nan 4.420 nan 0.000 0.257 106 P C 1.280 178.580 177.300 0.001 0.000 1.241 106 P CA 0.055 63.120 63.100 -0.058 0.000 0.816 106 P CB 0.509 32.151 31.700 -0.097 0.000 1.150 107 K N 1.340 121.736 120.400 -0.006 0.000 2.034 107 K HA -0.187 4.133 4.320 0.001 0.000 0.214 107 K C 1.983 178.600 176.600 0.029 0.000 1.051 107 K CA 1.912 58.204 56.287 0.009 0.000 0.931 107 K CB -0.590 31.910 32.500 0.001 0.000 0.715 107 K HN 0.008 nan 8.250 nan 0.000 0.446 108 A N 0.545 123.389 122.820 0.040 0.000 1.933 108 A HA -0.091 4.229 4.320 0.001 0.000 0.218 108 A C 2.227 179.848 177.584 0.061 0.000 1.175 108 A CA 1.691 53.759 52.037 0.051 0.000 0.628 108 A CB -0.462 18.579 19.000 0.068 0.000 0.814 108 A HN 0.217 nan 8.150 nan 0.000 0.444 109 V N -0.302 119.664 119.914 0.086 0.000 2.379 109 V HA -0.278 3.842 4.120 0.001 0.000 0.245 109 V C 2.560 178.707 176.094 0.088 0.000 1.044 109 V CA 2.036 64.397 62.300 0.102 0.000 1.036 109 V CB -0.990 30.933 31.823 0.167 0.000 0.664 109 V HN 0.619 nan 8.190 nan 0.000 0.453 110 Q N -0.085 119.763 119.800 0.080 0.000 2.061 110 Q HA -0.313 4.027 4.340 0.001 0.000 0.204 110 Q C 2.385 178.421 176.000 0.059 0.000 0.984 110 Q CA 2.236 58.086 55.803 0.077 0.000 0.846 110 Q CB -0.245 28.527 28.738 0.056 0.000 0.902 110 Q HN 0.720 nan 8.270 nan 0.000 0.421 111 Q N 1.071 120.895 119.800 0.040 0.000 2.050 111 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 111 Q C 0.741 176.750 176.000 0.015 0.000 0.980 111 Q CA 0.918 56.736 55.803 0.025 0.000 0.840 111 Q CB 0.150 28.899 28.738 0.019 0.000 0.898 111 Q HN -0.081 nan 8.270 nan 0.000 0.424 115 E N 0.746 120.956 120.200 0.017 0.000 2.077 115 E HA -0.137 4.213 4.350 0.001 0.000 0.193 115 E C 1.627 178.232 176.600 0.010 0.000 0.989 115 E CA 1.890 58.314 56.400 0.040 0.000 0.800 115 E CB 0.105 29.803 29.700 -0.003 0.000 0.746 115 E HN 0.179 nan 8.360 nan 0.000 0.452 116 V N 1.214 121.010 119.914 -0.196 0.000 2.358 116 V HA -0.230 3.891 4.120 0.001 0.000 0.246 116 V C 2.324 178.299 176.094 -0.199 0.000 1.047 116 V CA 1.920 63.963 62.300 -0.428 0.000 1.035 116 V CB -0.701 30.642 31.823 -0.800 0.000 0.658 116 V HN 0.413 nan 8.190 nan 0.000 0.452 117 H N -0.816 118.207 119.070 -0.077 0.000 2.353 117 H HA -0.185 4.371 4.556 0.001 0.000 0.300 117 H C 2.388 177.752 175.328 0.061 0.000 1.090 117 H CA 2.220 58.241 56.048 -0.045 0.000 1.327 117 H CB -0.377 29.354 29.762 -0.052 0.000 1.383 117 H HN 0.571 nan 8.280 nan 0.000 0.508 118 H N 0.117 119.263 119.070 0.127 0.000 2.353 118 H HA -0.181 4.375 4.556 0.001 0.000 0.300 118 H C 2.255 177.705 175.328 0.204 0.000 1.090 118 H CA 1.926 58.059 56.048 0.141 0.000 1.327 118 H CB -0.503 29.327 29.762 0.113 0.000 1.383 118 H HN 0.306 nan 8.280 nan 0.000 0.508 119 Y N 0.402 120.741 120.300 0.066 0.000 2.145 119 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 119 Y C 2.314 178.283 175.900 0.115 0.000 1.145 119 Y CA 1.936 60.092 58.100 0.092 0.000 1.148 119 Y CB -0.615 37.864 38.460 0.033 0.000 0.981 119 Y HN 0.262 nan 8.280 nan 0.000 0.507 120 I N -0.429 120.090 120.570 -0.084 0.000 2.163 120 I HA -0.359 3.811 4.170 0.001 0.000 0.243 120 I C 2.424 178.471 176.117 -0.118 0.000 1.085 120 I CA 1.958 63.164 61.300 -0.155 0.000 1.347 120 I CB -0.589 37.395 38.000 -0.027 0.000 1.044 120 I HN 0.306 nan 8.210 nan 0.000 0.408 121 H N 0.394 119.382 119.070 -0.136 0.000 2.422 121 H HA -0.183 4.373 4.556 0.001 0.000 0.298 121 H C 2.214 177.407 175.328 -0.226 0.000 1.098 121 H CA 1.711 57.679 56.048 -0.134 0.000 1.315 121 H CB 0.191 29.914 29.762 -0.064 0.000 1.382 121 H HN 0.240 nan 8.280 nan 0.000 0.523 122 Q N -1.225 118.363 119.800 -0.354 0.000 2.324 122 Q HA -0.013 4.327 4.340 0.001 0.000 0.207 122 Q C 0.999 176.591 176.000 -0.680 0.000 0.928 122 Q CA 0.904 56.352 55.803 -0.592 0.000 0.890 122 Q CB 0.446 28.739 28.738 -0.743 0.000 1.001 122 Q HN 0.594 nan 8.270 nan 0.000 0.517 123 Y N -0.779 119.273 120.300 -0.414 0.000 2.430 123 Y HA 0.202 4.752 4.550 0.001 0.000 0.248 123 Y C 0.984 176.668 175.900 -0.360 0.000 1.108 123 Y CA 0.119 57.979 58.100 -0.399 0.000 1.264 123 Y CB 1.058 39.187 38.460 -0.553 0.000 1.172 123 Y HN -0.059 nan 8.280 nan 0.000 0.520 124 Q N -0.469 119.186 119.800 -0.242 0.000 2.106 124 Q HA 0.401 4.742 4.340 0.001 0.000 0.273 124 Q C 1.374 177.305 176.000 -0.115 0.000 0.853 124 Q CA 0.255 55.964 55.803 -0.157 0.000 1.118 124 Q CB 1.001 29.637 28.738 -0.170 0.000 1.240 124 Q HN 0.379 nan 8.270 nan 0.000 0.445 125 A N 1.268 124.009 122.820 -0.132 0.000 1.940 125 A HA -0.156 4.165 4.320 0.001 0.000 0.219 125 A C 1.508 179.051 177.584 -0.067 0.000 1.176 125 A CA 1.390 53.363 52.037 -0.108 0.000 0.631 125 A CB 0.002 18.912 19.000 -0.150 0.000 0.814 125 A HN 0.261 nan 8.150 nan 0.000 0.446 126 N N -1.450 117.214 118.700 -0.061 0.000 2.230 126 N HA 0.055 4.796 4.740 0.001 0.000 0.202 126 N C 0.549 176.042 175.510 -0.029 0.000 1.119 126 N CA 0.858 53.884 53.050 -0.040 0.000 0.851 126 N CB 0.636 39.100 38.487 -0.038 0.000 0.990 126 N HN 0.439 nan 8.380 nan 0.000 0.497 127 T N -0.539 113.995 114.554 -0.033 0.000 2.999 127 T HA 0.102 4.452 4.350 0.001 0.000 0.247 127 T C 0.830 175.514 174.700 -0.027 0.000 1.012 127 T CA -0.116 61.969 62.100 -0.025 0.000 1.048 127 T CB 0.873 69.726 68.868 -0.024 0.000 1.020 127 T HN -0.092 nan 8.240 nan 0.000 0.478 128 V N 2.741 122.637 119.914 -0.030 0.000 2.740 128 V HA 0.254 4.374 4.120 0.001 0.000 0.303 128 V C -0.360 175.729 176.094 -0.008 0.000 1.054 128 V CA -0.002 62.285 62.300 -0.022 0.000 1.106 128 V CB 0.668 32.478 31.823 -0.023 0.000 0.957 128 V HN 0.256 nan 8.190 nan 0.000 0.486 129 K N 3.477 123.877 120.400 -0.000 0.000 2.118 129 K HA 0.444 4.764 4.320 0.001 0.000 0.254 129 K C 0.194 176.828 176.600 0.056 0.000 0.961 129 K CA -0.087 56.210 56.287 0.017 0.000 0.876 129 K CB 1.544 34.045 32.500 0.001 0.000 1.077 129 K HN 0.747 nan 8.250 nan 0.000 0.440 130 S N 0.402 116.142 115.700 0.066 0.000 3.513 130 S HA 0.401 4.871 4.470 0.001 0.000 0.209 130 S C -0.040 174.636 174.600 0.126 0.000 1.446 130 S CA -0.801 57.462 58.200 0.105 0.000 1.150 130 S CB -0.041 63.208 63.200 0.082 0.000 1.266 130 S HN 0.556 nan 8.310 nan 0.000 0.502 131 A N 1.759 124.669 122.820 0.150 0.000 2.312 131 A HA 0.928 5.248 4.320 0.001 0.000 0.310 131 A C -2.946 174.801 177.584 0.270 0.000 1.139 131 A CA -2.435 49.700 52.037 0.163 0.000 0.886 131 A CB 0.176 19.243 19.000 0.111 0.000 1.350 131 A HN 0.422 nan 8.150 nan 0.000 0.479 132 P HA 0.380 nan 4.420 nan 0.000 0.268 132 P C -1.050 176.541 177.300 0.485 0.000 1.205 132 P CA 0.450 63.718 63.100 0.279 0.000 0.771 132 P CB 0.147 31.959 31.700 0.186 0.000 0.858 133 F N 2.117 122.260 119.950 0.321 0.000 2.577 133 F HA 0.865 5.392 4.527 0.000 0.000 0.318 133 F C -0.940 175.079 175.800 0.365 0.000 1.065 133 F CA -1.552 56.645 58.000 0.328 0.000 0.929 133 F CB 1.257 40.398 39.000 0.236 0.000 1.237 133 F HN 0.278 nan 8.300 nan 0.000 0.468 134 F N -1.423 118.733 119.950 0.344 0.000 2.686 134 F HA 0.739 5.266 4.527 0.000 0.000 0.311 134 F C -1.517 174.427 175.800 0.240 0.000 1.128 134 F CA -1.350 56.744 58.000 0.157 0.000 0.946 134 F CB 1.529 40.516 39.000 -0.022 0.000 1.336 134 F HN 0.573 nan 8.300 nan 0.000 0.457 135 E N 1.549 122.001 120.200 0.421 0.000 2.191 135 E HA 0.588 4.938 4.350 0.001 0.000 0.274 135 E C -1.768 174.972 176.600 0.234 0.000 0.948 135 E CA -1.080 55.457 56.400 0.229 0.000 0.802 135 E CB 2.575 32.401 29.700 0.211 0.000 1.137 135 E HN 0.573 nan 8.360 nan 0.000 0.397 136 L N 3.395 124.642 121.223 0.039 0.000 2.356 136 L HA 0.385 4.726 4.340 0.001 0.000 0.277 136 L C -1.910 174.876 176.870 -0.140 0.000 0.996 136 L CA -0.629 54.263 54.840 0.087 0.000 0.822 136 L CB 0.772 42.961 42.059 0.217 0.000 1.256 136 L HN 0.458 nan 8.230 nan 0.000 0.413 137 Y N 3.823 124.259 120.300 0.226 0.000 2.388 137 Y HA 0.484 5.034 4.550 0.000 0.000 0.328 137 Y C 0.309 176.342 175.900 0.220 0.000 0.963 137 Y CA -0.502 57.748 58.100 0.249 0.000 1.240 137 Y CB 1.221 39.797 38.460 0.193 0.000 1.118 137 Y HN 0.535 nan 8.280 nan 0.000 0.484 138 Q N 1.075 121.068 119.800 0.323 0.000 2.382 138 Q HA 0.079 4.419 4.340 0.001 0.000 0.229 138 Q C -0.537 175.651 176.000 0.313 0.000 1.006 138 Q CA -0.688 55.256 55.803 0.236 0.000 0.916 138 Q CB 0.907 29.717 28.738 0.120 0.000 1.235 138 Q HN 0.558 nan 8.270 nan 0.000 0.512 139 D N -0.836 119.687 120.400 0.205 0.000 2.399 139 D HA 0.429 5.070 4.640 0.001 0.000 0.241 139 D C -0.041 176.395 176.300 0.226 0.000 1.133 139 D CA 1.061 55.167 54.000 0.177 0.000 0.890 139 D CB 0.720 41.587 40.800 0.112 0.000 1.201 139 D HN 0.640 nan 8.370 nan 0.000 0.432 140 G N 1.795 110.704 108.800 0.181 0.000 2.352 140 G HA2 0.118 4.078 3.960 0.001 0.000 0.283 140 G HA3 0.118 4.078 3.960 0.001 0.000 0.283 140 G C -1.502 173.433 174.900 0.059 0.000 1.308 140 G CA -0.628 44.584 45.100 0.188 0.000 0.892 140 G HN 0.521 nan 8.290 nan 0.000 0.504 141 D N 0.669 121.110 120.400 0.068 0.000 2.441 141 D HA 0.435 5.076 4.640 0.001 0.000 0.221 141 D C 1.852 178.022 176.300 -0.217 0.000 1.156 141 D CA 0.453 54.423 54.000 -0.049 0.000 0.896 141 D CB 0.772 41.578 40.800 0.010 0.000 1.028 141 D HN 0.598 nan 8.370 nan 0.000 0.509 142 T N -0.550 113.709 114.554 -0.491 0.000 3.163 142 T HA -0.136 4.215 4.350 0.001 0.000 0.260 142 T C 1.556 176.042 174.700 -0.356 0.000 1.156 142 T CA 1.144 62.760 62.100 -0.807 0.000 1.072 142 T CB -0.364 68.049 68.868 -0.759 0.000 0.937 142 T HN 0.358 nan 8.240 nan 0.000 0.528 143 T N -1.264 113.171 114.554 -0.199 0.000 3.081 143 T HA 0.211 4.562 4.350 0.001 0.000 0.250 143 T C 0.940 175.618 174.700 -0.037 0.000 1.100 143 T CA -0.021 62.016 62.100 -0.104 0.000 1.038 143 T CB -0.165 68.653 68.868 -0.083 0.000 0.962 143 T HN 0.333 nan 8.240 nan 0.000 0.516 144 S N 0.723 116.422 115.700 -0.001 0.000 2.565 144 S HA 0.185 4.655 4.470 0.001 0.000 0.274 144 S C 1.240 175.887 174.600 0.078 0.000 1.309 144 S CA -0.381 57.849 58.200 0.050 0.000 1.043 144 S CB 1.161 64.411 63.200 0.084 0.000 0.939 144 S HN 0.367 nan 8.310 nan 0.000 0.504 145 E N 2.791 123.023 120.200 0.053 0.000 2.409 145 E HA -0.007 4.343 4.350 0.001 0.000 0.198 145 E C 1.086 177.723 176.600 0.062 0.000 1.024 145 E CA 0.819 57.250 56.400 0.051 0.000 0.861 145 E CB -0.128 29.590 29.700 0.030 0.000 0.788 145 E HN 0.540 nan 8.360 nan 0.000 0.521 146 K N -0.684 119.762 120.400 0.076 0.000 2.358 146 K HA 0.146 4.467 4.320 0.001 0.000 0.197 146 K C 0.180 176.826 176.600 0.077 0.000 1.025 146 K CA -0.305 56.017 56.287 0.059 0.000 1.104 146 K CB 0.031 32.557 32.500 0.043 0.000 0.855 146 K HN 0.384 nan 8.250 nan 0.000 0.531 147 Y N 1.811 122.119 120.300 0.014 0.000 2.511 147 Y HA 0.099 4.649 4.550 0.000 0.000 0.332 147 Y C 0.108 176.024 175.900 0.026 0.000 1.177 147 Y CA -0.040 58.074 58.100 0.023 0.000 1.422 147 Y CB 0.344 38.822 38.460 0.029 0.000 1.271 147 Y HN -0.094 nan 8.280 nan 0.000 0.550 148 I N 6.157 126.286 120.570 -0.734 0.000 2.354 148 I HA 0.239 4.410 4.170 0.001 0.000 0.292 148 I C -0.362 175.371 176.117 -0.641 0.000 0.989 148 I CA -0.488 60.518 61.300 -0.490 0.000 1.188 148 I CB 1.558 39.380 38.000 -0.298 0.000 1.342 148 I HN 0.589 nan 8.210 nan 0.000 0.457 149 T N 5.400 119.809 114.554 -0.241 0.000 2.823 149 T HA 0.331 4.681 4.350 0.001 0.000 0.279 149 T C -0.376 174.259 174.700 -0.108 0.000 0.998 149 T CA -0.698 61.306 62.100 -0.160 0.000 0.994 149 T CB 1.387 70.214 68.868 -0.068 0.000 0.960 149 T HN 0.459 nan 8.240 nan 0.000 0.448 150 E N 2.009 122.173 120.200 -0.061 0.000 2.231 150 E HA 0.472 4.823 4.350 0.001 0.000 0.277 150 E C -0.589 176.080 176.600 0.115 0.000 0.999 150 E CA -0.531 55.899 56.400 0.051 0.000 0.827 150 E CB 1.531 31.367 29.700 0.227 0.000 1.101 150 E HN 0.471 nan 8.360 nan 0.000 0.393 151 I N 2.820 123.447 120.570 0.096 0.000 2.382 151 I HA 0.296 4.467 4.170 0.001 0.000 0.286 151 I C -0.791 175.389 176.117 0.104 0.000 1.002 151 I CA -0.622 60.763 61.300 0.141 0.000 1.135 151 I CB 0.711 38.775 38.000 0.107 0.000 1.288 151 I HN 0.416 nan 8.210 nan 0.000 0.448 155 V N -1.656 118.160 119.914 -0.164 0.000 3.007 155 V HA 0.687 4.807 4.120 0.001 0.000 0.311 155 V C -0.004 176.048 176.094 -0.070 0.000 1.120 155 V CA -1.105 61.146 62.300 -0.082 0.000 0.980 155 V CB 2.258 34.044 31.823 -0.062 0.000 1.033 155 V HN 0.563 nan 8.190 nan 0.000 0.429 156 K N 1.794 122.171 120.400 -0.038 0.000 2.219 156 K HA 0.685 5.005 4.320 0.001 0.000 0.258 156 K C 0.530 177.124 176.600 -0.011 0.000 1.008 156 K CA 0.656 56.929 56.287 -0.023 0.000 0.928 156 K CB 0.714 33.207 32.500 -0.012 0.000 0.983 156 K HN 1.735 nan 8.250 nan 0.000 0.484 157 G N 0.000 108.798 108.800 -0.003 0.000 5.446 157 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 157 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 157 G CA 0.000 45.105 45.100 0.008 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925