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 3jzt_1_H DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.333 176.300 0.054 0.000 2.045 34 D CA 0.000 54.032 54.000 0.054 0.000 0.868 34 D CB 0.000 40.831 40.800 0.052 0.000 0.688 35 L N 2.211 123.477 121.223 0.072 0.000 2.296 35 L HA 0.324 4.664 4.340 -0.000 0.000 0.193 35 L C 0.445 177.307 176.870 -0.014 0.000 1.123 35 L CA 0.596 55.446 54.840 0.017 0.000 0.805 35 L CB 0.195 42.237 42.059 -0.028 0.000 1.004 35 L HN 0.425 nan 8.230 nan 0.000 0.478 36 I N 2.744 123.317 120.570 0.006 0.000 2.322 36 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 36 I C -0.488 175.783 176.117 0.257 0.000 1.060 36 I CA -0.000 61.345 61.300 0.075 0.000 1.309 36 I CB -0.152 37.873 38.000 0.041 0.000 1.415 36 I HN 0.138 nan 8.210 nan 0.000 0.492 37 L N 8.683 130.009 121.223 0.171 0.000 2.317 37 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 37 L C -2.019 174.804 176.870 -0.078 0.000 1.024 37 L CA -1.843 53.054 54.840 0.095 0.000 0.810 37 L CB 1.179 43.260 42.059 0.037 0.000 1.240 37 L HN 0.364 nan 8.230 nan 0.000 0.427 38 P HA -0.010 nan 4.420 nan 0.000 0.269 38 P C -0.001 177.154 177.300 -0.242 0.000 1.209 38 P CA -0.094 62.548 63.100 -0.763 0.000 0.776 38 P CB 0.449 31.640 31.700 -0.848 0.000 0.876 39 F N 0.480 120.347 119.950 -0.138 0.000 2.749 39 F HA 0.429 4.956 4.527 -0.000 0.000 0.300 39 F C -0.079 175.761 175.800 0.067 0.000 1.103 39 F CA -0.517 57.476 58.000 -0.012 0.000 1.342 39 F CB -0.068 38.956 39.000 0.040 0.000 1.098 39 F HN 0.178 nan 8.300 nan 0.000 0.586 40 Y N 1.017 120.859 120.300 -0.763 0.000 2.592 40 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 40 Y C -1.498 174.173 175.900 -0.382 0.000 1.136 40 Y CA -1.792 55.966 58.100 -0.570 0.000 1.042 40 Y CB 1.372 39.394 38.460 -0.730 0.000 1.325 40 Y HN -0.084 nan 8.280 nan 0.000 0.457 41 K N 3.298 123.253 120.400 -0.743 0.000 2.507 41 K HA 0.884 5.204 4.320 -0.000 0.000 0.251 41 K C -1.998 174.349 176.600 -0.421 0.000 0.943 41 K CA -0.688 55.373 56.287 -0.376 0.000 0.794 41 K CB 1.691 33.978 32.500 -0.354 0.000 1.188 41 K HN 0.696 nan 8.250 nan 0.000 0.428 42 A N 3.538 126.306 122.820 -0.085 0.000 2.569 42 A HA 0.681 5.001 4.320 -0.000 0.000 0.282 42 A C 0.208 177.819 177.584 0.046 0.000 1.165 42 A CA 0.063 52.077 52.037 -0.037 0.000 0.747 42 A CB 0.529 19.511 19.000 -0.031 0.000 1.215 42 A HN 1.057 nan 8.150 nan 0.000 0.431 43 G N 2.223 111.026 108.800 0.006 0.000 2.528 43 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.262 43 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.262 43 G C 0.643 175.537 174.900 -0.010 0.000 1.200 43 G CA 0.494 45.604 45.100 0.016 0.000 0.951 43 G HN 0.858 nan 8.290 nan 0.000 0.566 44 K N -0.184 120.213 120.400 -0.005 0.000 2.444 44 K HA 0.344 4.664 4.320 -0.000 0.000 0.193 44 K C 0.799 177.377 176.600 -0.038 0.000 1.024 44 K CA 0.334 56.608 56.287 -0.020 0.000 1.077 44 K CB 0.519 33.011 32.500 -0.013 0.000 0.833 44 K HN 0.335 nan 8.250 nan 0.000 0.517 45 V N 2.261 122.149 119.914 -0.044 0.000 2.479 45 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 45 V C 0.121 176.114 176.094 -0.168 0.000 1.031 45 V CA 0.037 62.254 62.300 -0.139 0.000 1.038 45 V CB 0.963 32.718 31.823 -0.112 0.000 0.981 45 V HN 0.075 nan 8.190 nan 0.000 0.478 46 S N 4.906 120.459 115.700 -0.246 0.000 2.503 46 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 46 S C -0.792 173.585 174.600 -0.372 0.000 1.087 46 S CA -0.384 57.690 58.200 -0.211 0.000 1.042 46 S CB 1.280 64.409 63.200 -0.119 0.000 1.043 46 S HN 0.450 nan 8.310 nan 0.000 0.489 47 F N 1.881 121.620 119.950 -0.352 0.000 2.458 47 F HA 0.557 5.084 4.527 -0.000 0.000 0.336 47 F C -0.540 175.107 175.800 -0.254 0.000 1.114 47 F CA -0.607 57.233 58.000 -0.266 0.000 0.987 47 F CB 1.133 39.756 39.000 -0.629 0.000 1.130 47 F HN 0.489 nan 8.300 nan 0.000 0.458 48 Y N 1.502 122.039 120.300 0.395 0.000 2.462 48 Y HA 0.382 4.932 4.550 -0.000 0.000 0.346 48 Y C -0.215 176.014 175.900 0.548 0.000 0.976 48 Y CA -0.923 57.448 58.100 0.453 0.000 1.044 48 Y CB 2.086 40.691 38.460 0.243 0.000 1.230 48 Y HN 0.499 nan 8.280 nan 0.000 0.455 49 Q N 1.568 121.693 119.800 0.541 0.000 2.204 49 Q HA 0.785 5.125 4.340 -0.000 0.000 0.254 49 Q C -0.394 175.773 176.000 0.279 0.000 0.981 49 Q CA -0.370 55.606 55.803 0.288 0.000 0.897 49 Q CB 2.129 30.865 28.738 -0.003 0.000 1.273 49 Q HN 0.972 nan 8.270 nan 0.000 0.464 50 G N 1.718 110.683 108.800 0.275 0.000 2.361 50 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.331 50 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.331 50 G C -1.709 173.343 174.900 0.253 0.000 1.324 50 G CA -0.820 44.404 45.100 0.207 0.000 0.984 50 G HN 0.640 nan 8.290 nan 0.000 0.586 51 D N -0.781 119.695 120.400 0.126 0.000 2.357 51 D HA 0.418 5.058 4.640 -0.000 0.000 0.242 51 D C 1.547 177.901 176.300 0.090 0.000 1.153 51 D CA -0.466 53.583 54.000 0.081 0.000 0.918 51 D CB 1.548 42.361 40.800 0.021 0.000 1.181 51 D HN 0.325 nan 8.370 nan 0.000 0.435 52 L N 2.016 123.289 121.223 0.084 0.000 1.988 52 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 52 L C 1.717 178.490 176.870 -0.162 0.000 1.071 52 L CA 1.730 56.536 54.840 -0.056 0.000 0.744 52 L CB -0.688 41.358 42.059 -0.023 0.000 0.893 52 L HN 0.511 nan 8.230 nan 0.000 0.433 53 D N -0.712 119.638 120.400 -0.084 0.000 2.133 53 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 53 D C 1.998 178.310 176.300 0.019 0.000 1.001 53 D CA 2.020 55.987 54.000 -0.055 0.000 0.844 53 D CB -1.243 39.690 40.800 0.222 0.000 0.944 53 D HN 0.297 nan 8.370 nan 0.000 0.447 54 V N 0.869 120.837 119.914 0.089 0.000 2.380 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 54 V C 2.845 179.041 176.094 0.169 0.000 1.063 54 V CA 1.358 63.782 62.300 0.206 0.000 1.055 54 V CB -0.712 31.180 31.823 0.115 0.000 0.657 54 V HN 0.211 nan 8.190 nan 0.000 0.455 55 L N -0.619 120.585 121.223 -0.031 0.000 1.988 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 55 L C 2.454 179.231 176.870 -0.155 0.000 1.071 55 L CA 1.758 56.520 54.840 -0.131 0.000 0.744 55 L CB -0.516 41.363 42.059 -0.300 0.000 0.893 55 L HN 0.231 nan 8.230 nan 0.000 0.433 56 I N 0.275 120.689 120.570 -0.260 0.000 2.236 56 I HA -0.372 3.797 4.170 -0.000 0.000 0.249 56 I C 2.220 178.254 176.117 -0.139 0.000 1.102 56 I CA 1.862 62.991 61.300 -0.285 0.000 1.365 56 I CB -0.542 37.128 38.000 -0.550 0.000 1.051 56 I HN 0.392 nan 8.210 nan 0.000 0.420 57 N N 0.491 119.156 118.700 -0.058 0.000 2.216 57 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 57 N C 1.568 176.912 175.510 -0.278 0.000 1.017 57 N CA 1.504 54.477 53.050 -0.128 0.000 0.861 57 N CB -0.015 38.367 38.487 -0.174 0.000 0.986 57 N HN 0.238 nan 8.380 nan 0.000 0.428 58 F N -0.830 119.084 119.950 -0.061 0.000 2.653 58 F HA 0.335 4.862 4.527 -0.000 0.000 0.288 58 F C 1.563 177.315 175.800 -0.079 0.000 1.121 58 F CA -0.082 57.888 58.000 -0.050 0.000 1.384 58 F CB 0.190 39.170 39.000 -0.034 0.000 1.115 58 F HN -0.045 nan 8.300 nan 0.000 0.599 59 L N -0.317 120.919 121.223 0.023 0.000 2.341 59 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 59 L C 0.089 176.912 176.870 -0.079 0.000 1.115 59 L CA 0.549 55.332 54.840 -0.095 0.000 0.820 59 L CB -0.467 41.436 42.059 -0.260 0.000 0.944 59 L HN 0.087 nan 8.230 nan 0.000 0.452 60 E N 0.223 120.378 120.200 -0.074 0.000 2.291 60 E HA -0.177 4.173 4.350 -0.000 0.000 0.181 60 E C -2.197 174.374 176.600 -0.048 0.000 1.480 60 E CA -0.357 56.010 56.400 -0.055 0.000 0.674 60 E CB -0.800 28.876 29.700 -0.041 0.000 1.108 60 E HN 0.341 nan 8.360 nan 0.000 0.357 61 P HA 0.304 nan 4.420 nan 0.000 0.321 61 P C 0.011 177.306 177.300 -0.007 0.000 1.304 61 P CA -0.121 62.952 63.100 -0.046 0.000 0.759 61 P CB 0.969 32.620 31.700 -0.082 0.000 1.385 62 D N -2.379 118.019 120.400 -0.003 0.000 2.123 62 D HA 0.135 4.775 4.640 -0.000 0.000 0.323 62 D C -0.572 175.729 176.300 0.002 0.000 1.075 62 D CA 0.666 54.677 54.000 0.018 0.000 0.892 62 D CB 0.772 41.586 40.800 0.023 0.000 1.716 62 D HN 0.012 nan 8.370 nan 0.000 0.531 63 V N 2.518 122.428 119.914 -0.006 0.000 2.447 63 V HA 0.389 4.509 4.120 -0.000 0.000 0.292 63 V C -0.828 175.256 176.094 -0.017 0.000 1.021 63 V CA -0.919 61.377 62.300 -0.007 0.000 0.850 63 V CB 2.339 34.163 31.823 0.001 0.000 1.005 63 V HN -0.030 nan 8.190 nan 0.000 0.426 64 L N 6.640 127.847 121.223 -0.027 0.000 2.257 64 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 64 L C -0.064 176.799 176.870 -0.011 0.000 1.044 64 L CA 0.036 54.854 54.840 -0.036 0.000 0.810 64 L CB 1.407 43.421 42.059 -0.075 0.000 1.193 64 L HN 0.477 nan 8.230 nan 0.000 0.425 65 V N 5.431 125.362 119.914 0.028 0.000 2.555 65 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 65 V C 0.327 176.438 176.094 0.028 0.000 1.044 65 V CA -0.389 61.923 62.300 0.020 0.000 1.026 65 V CB 0.955 32.803 31.823 0.042 0.000 0.981 65 V HN 0.915 nan 8.190 nan 0.000 0.480 66 N N 3.777 122.464 118.700 -0.021 0.000 2.405 66 N HA 0.569 5.309 4.740 -0.000 0.000 0.299 66 N C -0.424 175.085 175.510 -0.002 0.000 1.075 66 N CA -0.402 52.640 53.050 -0.013 0.000 0.884 66 N CB 1.848 40.285 38.487 -0.082 0.000 1.194 66 N HN 0.762 nan 8.380 nan 0.000 0.491 67 A N 2.077 124.913 122.820 0.026 0.000 2.506 67 A HA 0.706 5.026 4.320 -0.000 0.000 0.320 67 A C -0.371 177.260 177.584 0.078 0.000 1.424 67 A CA -0.472 51.592 52.037 0.045 0.000 1.044 67 A CB -0.814 18.214 19.000 0.048 0.000 1.140 67 A HN 0.805 nan 8.150 nan 0.000 0.538 68 A N 3.358 126.230 122.820 0.086 0.000 2.355 68 A HA 0.667 4.987 4.320 -0.000 0.000 0.324 68 A C -0.184 177.464 177.584 0.107 0.000 1.117 68 A CA -0.963 51.127 52.037 0.088 0.000 0.785 68 A CB 0.702 19.771 19.000 0.116 0.000 1.254 68 A HN 0.893 nan 8.150 nan 0.000 0.453 69 N N 1.613 120.338 118.700 0.042 0.000 2.430 69 N HA 0.175 4.915 4.740 -0.000 0.000 0.265 69 N C 0.941 176.480 175.510 0.048 0.000 1.100 69 N CA 0.113 53.229 53.050 0.110 0.000 0.961 69 N CB 1.076 39.546 38.487 -0.029 0.000 1.075 69 N HN 0.670 nan 8.380 nan 0.000 0.478 70 G N 1.451 110.305 108.800 0.090 0.000 2.537 70 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 70 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 70 G C 0.460 175.365 174.900 0.008 0.000 1.111 70 G CA 0.925 46.043 45.100 0.031 0.000 0.748 70 G HN 0.796 nan 8.290 nan 0.000 0.564 71 D N -0.855 119.545 120.400 -0.001 0.000 2.368 71 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 71 D C 1.296 177.564 176.300 -0.054 0.000 1.112 71 D CA -0.679 53.320 54.000 -0.002 0.000 0.834 71 D CB -0.142 40.666 40.800 0.014 0.000 0.953 71 D HN 0.232 nan 8.370 nan 0.000 0.505 72 L N -0.460 120.686 121.223 -0.128 0.000 4.447 72 L HA -0.216 4.124 4.340 -0.000 0.000 0.400 72 L C -0.384 176.177 176.870 -0.515 0.000 1.110 72 L CA 0.143 54.798 54.840 -0.310 0.000 1.010 72 L CB -1.155 40.798 42.059 -0.177 0.000 2.154 72 L HN 0.270 nan 8.230 nan 0.000 0.685 73 R N 0.495 120.802 120.500 -0.321 0.000 2.438 73 R HA 0.260 4.600 4.340 -0.000 0.000 0.287 73 R C 0.275 176.364 176.300 -0.351 0.000 1.077 73 R CA -0.380 55.558 56.100 -0.270 0.000 1.034 73 R CB 0.489 30.725 30.300 -0.107 0.000 0.993 73 R HN 0.126 nan 8.270 nan 0.000 0.459 74 H N 2.753 121.819 119.070 -0.007 0.000 2.565 74 H HA 0.145 4.701 4.556 0.000 0.000 0.231 74 H C 0.218 175.540 175.328 -0.010 0.000 1.692 74 H CA -0.295 55.745 56.048 -0.013 0.000 1.269 74 H CB -0.094 29.667 29.762 -0.003 0.000 1.615 74 H HN 0.329 nan 8.280 nan 0.000 0.554 75 V N -1.199 118.745 119.914 0.049 0.000 2.966 75 V HA 0.901 5.021 4.120 -0.000 0.000 0.317 75 V C 0.926 177.029 176.094 0.016 0.000 1.070 75 V CA -0.245 62.070 62.300 0.025 0.000 1.008 75 V CB 1.465 33.280 31.823 -0.013 0.000 1.070 75 V HN 0.749 nan 8.190 nan 0.000 0.457 76 G N 0.943 109.753 108.800 0.017 0.000 2.829 76 G HA2 0.154 4.114 3.960 -0.000 0.000 0.628 76 G HA3 0.154 4.114 3.960 -0.000 0.000 0.628 76 G C 0.729 175.666 174.900 0.063 0.000 1.412 76 G CA -0.149 44.962 45.100 0.019 0.000 0.864 76 G HN 1.940 nan 8.290 nan 0.000 0.544 77 G N -1.152 107.704 108.800 0.094 0.000 2.596 77 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.223 77 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.223 77 G C 1.753 176.829 174.900 0.293 0.000 1.120 77 G CA 2.869 48.088 45.100 0.199 0.000 0.752 77 G HN 1.469 nan 8.290 nan 0.000 0.596 78 V N 0.438 120.476 119.914 0.207 0.000 2.403 78 V HA 0.216 4.336 4.120 -0.000 0.000 0.239 78 V C 3.141 179.312 176.094 0.127 0.000 1.041 78 V CA 1.569 63.992 62.300 0.204 0.000 1.051 78 V CB -0.548 31.357 31.823 0.137 0.000 0.704 78 V HN 0.456 nan 8.190 nan 0.000 0.472 79 A N 0.803 123.678 122.820 0.092 0.000 1.873 79 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 79 A C 2.359 179.985 177.584 0.070 0.000 1.186 79 A CA 2.017 54.099 52.037 0.076 0.000 0.616 79 A CB -0.651 18.447 19.000 0.163 0.000 0.823 79 A HN 0.480 nan 8.150 nan 0.000 0.442 80 R N 0.110 120.661 120.500 0.085 0.000 2.112 80 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 80 R C 2.212 178.554 176.300 0.071 0.000 1.137 80 R CA 2.130 58.275 56.100 0.075 0.000 0.944 80 R CB -0.742 29.594 30.300 0.060 0.000 0.857 80 R HN 0.384 nan 8.270 nan 0.000 0.435 81 A N 1.401 124.270 122.820 0.082 0.000 1.873 81 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 81 A C 2.362 180.002 177.584 0.094 0.000 1.193 81 A CA 1.944 54.035 52.037 0.089 0.000 0.629 81 A CB -0.626 18.445 19.000 0.119 0.000 0.826 81 A HN 0.462 nan 8.150 nan 0.000 0.447 82 I N -0.809 119.795 120.570 0.057 0.000 2.252 82 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 82 I C 2.290 178.451 176.117 0.073 0.000 1.102 82 I CA 1.616 62.940 61.300 0.040 0.000 1.385 82 I CB -0.483 37.497 38.000 -0.034 0.000 1.064 82 I HN 0.315 nan 8.210 nan 0.000 0.414 83 D N 0.977 121.387 120.400 0.017 0.000 2.087 83 D HA -0.154 4.486 4.640 -0.000 0.000 0.192 83 D C 2.258 178.596 176.300 0.064 0.000 0.993 83 D CA 1.328 55.337 54.000 0.016 0.000 0.828 83 D CB -0.092 40.719 40.800 0.018 0.000 0.968 83 D HN 0.023 nan 8.370 nan 0.000 0.448 84 V N 0.445 120.404 119.914 0.075 0.000 2.278 84 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 84 V C 2.334 178.485 176.094 0.095 0.000 1.062 84 V CA 1.978 64.323 62.300 0.074 0.000 1.038 84 V CB -0.762 31.106 31.823 0.075 0.000 0.646 84 V HN 0.240 nan 8.190 nan 0.000 0.447 85 F N 1.890 121.835 119.950 -0.009 0.000 2.161 85 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 85 F C 2.282 178.074 175.800 -0.012 0.000 1.089 85 F CA 1.884 59.876 58.000 -0.012 0.000 1.282 85 F CB -0.348 38.641 39.000 -0.017 0.000 1.010 85 F HN 0.303 nan 8.300 nan 0.000 0.485 86 T N -2.066 112.570 114.554 0.137 0.000 3.272 86 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 86 T C 1.434 176.126 174.700 -0.014 0.000 1.082 86 T CA 0.285 62.414 62.100 0.048 0.000 0.968 86 T CB -0.633 68.294 68.868 0.099 0.000 1.015 86 T HN 0.568 nan 8.240 nan 0.000 0.563 87 G N 1.105 109.879 108.800 -0.043 0.000 2.203 87 G HA2 0.007 3.967 3.960 -0.000 0.000 0.263 87 G HA3 0.007 3.967 3.960 -0.000 0.000 0.263 87 G C 1.047 175.949 174.900 0.002 0.000 1.012 87 G CA 0.210 45.289 45.100 -0.035 0.000 0.749 87 G HN 1.773 nan 8.290 nan 0.000 0.512 88 G N -1.152 107.662 108.800 0.023 0.000 2.136 88 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.242 88 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.242 88 G C 1.202 176.131 174.900 0.048 0.000 0.989 88 G CA 1.404 46.527 45.100 0.039 0.000 0.682 88 G HN 0.769 nan 8.290 nan 0.000 0.522 89 K N -0.636 119.790 120.400 0.044 0.000 2.026 89 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 89 K C 2.586 179.239 176.600 0.089 0.000 1.048 89 K CA 1.493 57.815 56.287 0.057 0.000 0.929 89 K CB -0.272 32.258 32.500 0.050 0.000 0.713 89 K HN 0.474 nan 8.250 nan 0.000 0.439 90 L N 1.610 122.878 121.223 0.075 0.000 1.997 90 L HA -0.303 4.037 4.340 -0.000 0.000 0.227 90 L C 2.143 179.104 176.870 0.152 0.000 1.087 90 L CA 2.208 57.090 54.840 0.070 0.000 0.797 90 L CB -1.232 40.753 42.059 -0.122 0.000 0.902 90 L HN 0.147 nan 8.230 nan 0.000 0.441 91 T N -0.414 114.225 114.554 0.142 0.000 2.746 91 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 91 T C 1.898 176.710 174.700 0.186 0.000 1.039 91 T CA 1.654 63.892 62.100 0.229 0.000 1.142 91 T CB -0.256 68.726 68.868 0.191 0.000 0.866 91 T HN 0.354 nan 8.240 nan 0.000 0.444 92 K N 0.764 121.243 120.400 0.132 0.000 2.020 92 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 92 K C 2.383 179.053 176.600 0.117 0.000 1.050 92 K CA 1.208 57.556 56.287 0.102 0.000 0.929 92 K CB -0.027 32.514 32.500 0.068 0.000 0.714 92 K HN 0.127 nan 8.250 nan 0.000 0.443 93 R N 0.292 120.878 120.500 0.144 0.000 2.193 93 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 93 R C 2.280 178.707 176.300 0.212 0.000 1.110 93 R CA 0.887 57.047 56.100 0.101 0.000 0.988 93 R CB -0.290 30.055 30.300 0.075 0.000 0.871 93 R HN 0.210 nan 8.270 nan 0.000 0.458 94 S N 1.256 117.176 115.700 0.367 0.000 2.325 94 S HA -0.046 4.424 4.470 -0.000 0.000 0.214 94 S C 1.705 176.482 174.600 0.295 0.000 1.031 94 S CA 0.835 59.297 58.200 0.437 0.000 0.972 94 S CB -0.045 63.393 63.200 0.398 0.000 0.908 94 S HN 0.269 nan 8.310 nan 0.000 0.453 95 K N 1.454 121.971 120.400 0.195 0.000 2.097 95 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 95 K C 2.119 178.795 176.600 0.126 0.000 1.052 95 K CA 1.792 58.161 56.287 0.137 0.000 0.932 95 K CB -0.276 32.281 32.500 0.095 0.000 0.716 95 K HN 0.442 nan 8.250 nan 0.000 0.455 96 E N -0.040 120.227 120.200 0.111 0.000 2.017 96 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 96 E C 1.970 178.602 176.600 0.053 0.000 0.997 96 E CA 1.421 57.853 56.400 0.052 0.000 0.804 96 E CB -0.318 29.389 29.700 0.011 0.000 0.757 96 E HN 0.345 nan 8.360 nan 0.000 0.448 97 Y N 1.624 121.901 120.300 -0.039 0.000 2.096 97 Y HA -0.288 4.262 4.550 -0.000 0.000 0.278 97 Y C 1.984 177.901 175.900 0.029 0.000 1.192 97 Y CA 1.644 59.726 58.100 -0.029 0.000 1.143 97 Y CB -0.274 38.240 38.460 0.090 0.000 0.963 97 Y HN -0.001 nan 8.280 nan 0.000 0.505 98 L N 0.105 121.434 121.223 0.178 0.000 2.362 98 L HA -0.172 4.167 4.340 -0.000 0.000 0.219 98 L C 1.876 178.719 176.870 -0.045 0.000 1.134 98 L CA 1.343 56.245 54.840 0.104 0.000 0.807 98 L CB -0.378 41.798 42.059 0.195 0.000 0.927 98 L HN 0.296 nan 8.230 nan 0.000 0.447 99 K N -0.559 119.805 120.400 -0.060 0.000 2.459 99 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 99 K C 1.136 177.678 176.600 -0.097 0.000 1.030 99 K CA 0.865 57.117 56.287 -0.058 0.000 1.026 99 K CB 0.123 32.602 32.500 -0.035 0.000 0.809 99 K HN 0.227 nan 8.250 nan 0.000 0.504 100 S N -0.788 114.806 115.700 -0.177 0.000 3.041 100 S HA 0.304 4.774 4.470 -0.000 0.000 0.250 100 S C -0.545 173.902 174.600 -0.255 0.000 0.898 100 S CA -0.703 57.392 58.200 -0.174 0.000 1.100 100 S CB 0.397 63.506 63.200 -0.152 0.000 1.149 100 S HN -0.014 nan 8.310 nan 0.000 0.540 101 S N 0.848 116.357 115.700 -0.318 0.000 2.597 101 S HA 0.393 4.863 4.470 -0.000 0.000 0.274 101 S C -1.720 172.739 174.600 -0.235 0.000 1.132 101 S CA -1.063 56.888 58.200 -0.414 0.000 0.835 101 S CB 1.530 64.141 63.200 -0.982 0.000 1.092 101 S HN 0.493 nan 8.310 nan 0.000 0.457 102 K N 1.291 121.677 120.400 -0.023 0.000 2.143 102 K HA 0.717 5.037 4.320 -0.000 0.000 0.272 102 K C 0.154 176.888 176.600 0.223 0.000 1.001 102 K CA -0.514 55.827 56.287 0.090 0.000 0.915 102 K CB 1.137 33.681 32.500 0.074 0.000 1.047 102 K HN 0.803 nan 8.250 nan 0.000 0.458 103 A N 4.710 127.631 122.820 0.168 0.000 2.483 103 A HA 0.166 4.486 4.320 -0.000 0.000 0.238 103 A C 0.278 177.937 177.584 0.125 0.000 1.070 103 A CA -0.144 51.994 52.037 0.169 0.000 0.770 103 A CB -0.051 19.010 19.000 0.102 0.000 1.008 103 A HN 0.761 nan 8.150 nan 0.000 0.497 104 I N 1.493 122.116 120.570 0.088 0.000 2.416 104 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 104 I C 0.842 176.970 176.117 0.020 0.000 1.051 104 I CA -0.014 61.314 61.300 0.045 0.000 1.375 104 I CB 1.125 39.119 38.000 -0.010 0.000 1.407 104 I HN 0.687 nan 8.210 nan 0.000 0.516 105 A N 9.667 132.495 122.820 0.012 0.000 2.276 105 A HA 0.490 4.810 4.320 -0.000 0.000 0.300 105 A C -2.202 175.361 177.584 -0.035 0.000 1.235 105 A CA -1.601 50.433 52.037 -0.005 0.000 0.867 105 A CB -0.188 18.813 19.000 0.001 0.000 1.137 105 A HN 0.465 nan 8.150 nan 0.000 0.527 106 P HA -0.024 nan 4.420 nan 0.000 0.257 106 P C 0.986 178.227 177.300 -0.099 0.000 1.153 106 P CA 2.040 65.077 63.100 -0.105 0.000 0.762 106 P CB 0.249 31.871 31.700 -0.129 0.000 0.743 107 G N 2.620 111.353 108.800 -0.112 0.000 2.218 107 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 107 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 107 G C -0.032 174.827 174.900 -0.068 0.000 0.994 107 G CA -0.285 44.761 45.100 -0.090 0.000 0.637 107 G HN 0.595 nan 8.290 nan 0.000 0.505 108 N N 0.180 118.845 118.700 -0.058 0.000 2.362 108 N HA 0.779 5.519 4.740 -0.000 0.000 0.299 108 N C -0.111 175.369 175.510 -0.051 0.000 1.170 108 N CA 0.032 53.057 53.050 -0.041 0.000 0.825 108 N CB 1.958 40.438 38.487 -0.013 0.000 1.299 108 N HN 0.649 nan 8.380 nan 0.000 0.502 109 A N 0.589 123.384 122.820 -0.042 0.000 2.386 109 A HA 0.832 5.152 4.320 -0.000 0.000 0.308 109 A C -1.126 176.440 177.584 -0.029 0.000 1.128 109 A CA -0.547 51.458 52.037 -0.053 0.000 0.789 109 A CB 1.220 20.183 19.000 -0.060 0.000 1.325 109 A HN 0.396 nan 8.150 nan 0.000 0.437 110 V N 0.584 120.464 119.914 -0.058 0.000 2.876 110 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 110 V C -1.195 174.900 176.094 0.001 0.000 1.085 110 V CA -0.526 61.775 62.300 0.001 0.000 0.945 110 V CB 1.898 33.733 31.823 0.020 0.000 1.017 110 V HN 0.829 nan 8.190 nan 0.000 0.428 111 L N 4.177 125.472 121.223 0.120 0.000 2.282 111 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 111 L C -1.132 175.999 176.870 0.435 0.000 1.033 111 L CA 0.170 55.108 54.840 0.163 0.000 0.807 111 L CB 0.881 43.004 42.059 0.106 0.000 1.209 111 L HN 0.407 nan 8.230 nan 0.000 0.423 112 F N 3.592 123.535 119.950 -0.012 0.000 2.391 112 F HA 0.399 4.926 4.527 -0.000 0.000 0.359 112 F C 0.602 176.401 175.800 -0.002 0.000 1.122 112 F CA -1.036 56.965 58.000 0.003 0.000 1.120 112 F CB 0.713 39.709 39.000 -0.006 0.000 1.142 112 F HN 0.444 nan 8.300 nan 0.000 0.483 113 E N 3.450 123.732 120.200 0.138 0.000 2.259 113 E HA 0.093 4.443 4.350 -0.000 0.000 0.281 113 E C -0.215 176.410 176.600 0.042 0.000 1.027 113 E CA -0.435 56.002 56.400 0.061 0.000 0.838 113 E CB 0.560 30.271 29.700 0.020 0.000 1.066 113 E HN 0.430 nan 8.360 nan 0.000 0.401 114 N N 1.877 120.590 118.700 0.022 0.000 2.614 114 N HA -0.164 4.576 4.740 -0.000 0.000 0.276 114 N C 0.633 176.173 175.510 0.050 0.000 1.119 114 N CA 0.244 53.303 53.050 0.016 0.000 0.742 114 N CB -0.892 37.587 38.487 -0.013 0.000 0.900 114 N HN 0.287 nan 8.380 nan 0.000 0.549 115 V N -0.177 119.786 119.914 0.082 0.000 2.453 115 V HA -0.060 4.060 4.120 -0.000 0.000 0.247 115 V C 1.680 177.816 176.094 0.071 0.000 1.048 115 V CA 1.474 63.833 62.300 0.097 0.000 1.049 115 V CB 0.024 31.923 31.823 0.127 0.000 0.672 115 V HN 0.402 nan 8.190 nan 0.000 0.457 116 L N -0.736 120.530 121.223 0.073 0.000 2.299 116 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 116 L C 0.028 176.936 176.870 0.064 0.000 1.012 116 L CA -0.893 53.986 54.840 0.065 0.000 0.816 116 L CB 1.302 43.411 42.059 0.085 0.000 1.355 116 L HN 0.012 nan 8.230 nan 0.000 0.457 117 E N -0.430 119.814 120.200 0.073 0.000 2.392 117 E HA 0.006 4.356 4.350 -0.000 0.000 0.264 117 E C -0.236 176.468 176.600 0.173 0.000 1.024 117 E CA 0.345 56.813 56.400 0.113 0.000 0.903 117 E CB 0.145 29.917 29.700 0.120 0.000 0.963 117 E HN 0.454 nan 8.360 nan 0.000 0.432 118 H N 0.639 119.720 119.070 0.020 0.000 2.740 118 H HA -0.233 4.323 4.556 0.000 0.000 0.306 118 H C -0.854 174.488 175.328 0.024 0.000 1.096 118 H CA 1.056 57.115 56.048 0.018 0.000 1.155 118 H CB -1.113 28.655 29.762 0.009 0.000 1.367 118 H HN 0.194 nan 8.280 nan 0.000 0.387 119 L N 0.533 121.800 121.223 0.074 0.000 2.471 119 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 119 L C -0.490 176.405 176.870 0.042 0.000 0.985 119 L CA -0.156 54.720 54.840 0.060 0.000 0.868 119 L CB 1.589 43.707 42.059 0.098 0.000 1.203 119 L HN 0.039 nan 8.230 nan 0.000 0.429 120 S N 2.831 118.544 115.700 0.020 0.000 2.525 120 S HA 0.670 5.140 4.470 -0.000 0.000 0.278 120 S C -0.407 174.208 174.600 0.025 0.000 1.234 120 S CA -0.416 57.803 58.200 0.033 0.000 1.058 120 S CB 1.517 64.729 63.200 0.021 0.000 0.983 120 S HN 0.379 nan 8.310 nan 0.000 0.495 121 V N 4.699 124.636 119.914 0.038 0.000 2.435 121 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 121 V C -0.263 175.785 176.094 -0.078 0.000 1.030 121 V CA -0.654 61.627 62.300 -0.032 0.000 0.881 121 V CB 1.499 33.281 31.823 -0.069 0.000 0.983 121 V HN 0.742 nan 8.190 nan 0.000 0.445 122 L N 5.678 126.847 121.223 -0.090 0.000 2.296 122 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 122 L C -0.029 176.744 176.870 -0.162 0.000 1.023 122 L CA -0.244 54.534 54.840 -0.103 0.000 0.812 122 L CB 1.140 43.173 42.059 -0.044 0.000 1.223 122 L HN 0.553 nan 8.230 nan 0.000 0.421 123 N N 5.255 123.813 118.700 -0.236 0.000 2.589 123 N HA 0.335 5.075 4.740 -0.000 0.000 0.232 123 N C -0.658 174.772 175.510 -0.133 0.000 1.015 123 N CA -0.218 52.696 53.050 -0.227 0.000 0.931 123 N CB 1.669 39.930 38.487 -0.377 0.000 1.150 123 N HN 0.644 nan 8.380 nan 0.000 0.512 124 A N 2.217 124.985 122.820 -0.086 0.000 2.289 124 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 124 A C 0.203 177.760 177.584 -0.045 0.000 1.208 124 A CA -0.497 51.493 52.037 -0.078 0.000 0.845 124 A CB 0.550 19.496 19.000 -0.090 0.000 1.125 124 A HN 0.357 nan 8.150 nan 0.000 0.517 125 V N 3.877 123.756 119.914 -0.058 0.000 2.318 125 V HA 0.512 4.632 4.120 -0.000 0.000 0.271 125 V C 1.063 177.082 176.094 -0.125 0.000 1.030 125 V CA 0.094 62.372 62.300 -0.036 0.000 0.844 125 V CB 0.851 32.659 31.823 -0.025 0.000 1.015 125 V HN 1.081 nan 8.190 nan 0.000 0.460 126 G N 6.527 115.226 108.800 -0.168 0.000 2.522 126 G HA2 0.655 4.615 3.960 -0.000 0.000 0.304 126 G HA3 0.655 4.615 3.960 -0.000 0.000 0.304 126 G C -2.678 171.915 174.900 -0.512 0.000 1.210 126 G CA -1.256 43.665 45.100 -0.300 0.000 0.960 126 G HN 0.527 nan 8.290 nan 0.000 0.497 127 P HA 0.303 nan 4.420 nan 0.000 0.278 127 P C -0.409 176.512 177.300 -0.632 0.000 1.258 127 P CA -0.644 62.197 63.100 -0.433 0.000 0.811 127 P CB 1.531 33.085 31.700 -0.242 0.000 1.063 128 R N 0.769 120.995 120.500 -0.457 0.000 2.543 128 R HA 0.212 4.552 4.340 -0.000 0.000 0.268 128 R C 0.597 176.809 176.300 -0.147 0.000 1.067 128 R CA -0.529 55.384 56.100 -0.313 0.000 1.142 128 R CB 0.162 30.397 30.300 -0.108 0.000 1.110 128 R HN 0.454 nan 8.270 nan 0.000 0.549 129 N N 0.213 118.894 118.700 -0.031 0.000 2.483 129 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 129 N C -0.257 175.243 175.510 -0.016 0.000 1.197 129 N CA 1.279 54.320 53.050 -0.014 0.000 0.927 129 N CB 0.854 39.355 38.487 0.024 0.000 1.065 129 N HN 0.740 nan 8.380 nan 0.000 0.461 130 G N 2.068 110.855 108.800 -0.023 0.000 2.333 130 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.296 130 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.296 130 G C -0.624 174.262 174.900 -0.023 0.000 1.059 130 G CA 0.394 45.483 45.100 -0.017 0.000 1.050 130 G HN 0.750 nan 8.290 nan 0.000 0.508 131 D N -0.295 120.081 120.400 -0.040 0.000 2.541 131 D HA 0.708 5.348 4.640 -0.000 0.000 0.276 131 D C 0.760 177.039 176.300 -0.035 0.000 1.190 131 D CA 0.160 54.137 54.000 -0.038 0.000 1.095 131 D CB 0.298 41.063 40.800 -0.057 0.000 1.173 131 D HN 0.527 nan 8.370 nan 0.000 0.604 132 S N -1.057 114.622 115.700 -0.035 0.000 2.473 132 S HA 0.523 4.993 4.470 -0.000 0.000 0.307 132 S C 0.115 174.697 174.600 -0.030 0.000 1.094 132 S CA -0.911 57.272 58.200 -0.027 0.000 1.070 132 S CB 1.936 65.124 63.200 -0.020 0.000 1.019 132 S HN 0.549 nan 8.310 nan 0.000 0.480 133 R N 0.966 121.452 120.500 -0.024 0.000 3.422 133 R HA -0.182 4.158 4.340 -0.000 0.000 0.267 133 R C 1.014 177.292 176.300 -0.037 0.000 1.074 133 R CA 0.522 56.608 56.100 -0.024 0.000 0.718 133 R CB -2.143 28.144 30.300 -0.021 0.000 1.157 133 R HN 0.875 nan 8.270 nan 0.000 0.440 134 V N -2.759 117.129 119.914 -0.044 0.000 2.353 134 V HA -0.380 3.740 4.120 -0.000 0.000 0.260 134 V C 2.035 178.103 176.094 -0.044 0.000 1.091 134 V CA 2.531 64.796 62.300 -0.057 0.000 1.088 134 V CB -0.503 31.293 31.823 -0.044 0.000 0.672 134 V HN 0.512 nan 8.190 nan 0.000 0.455 135 E N 1.712 121.898 120.200 -0.024 0.000 2.012 135 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 135 E C 2.277 178.874 176.600 -0.005 0.000 1.007 135 E CA 2.120 58.516 56.400 -0.008 0.000 0.816 135 E CB -1.119 28.580 29.700 -0.002 0.000 0.762 135 E HN 0.579 nan 8.360 nan 0.000 0.451 136 G N 0.263 109.057 108.800 -0.011 0.000 2.414 136 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 136 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 136 G C 1.422 176.307 174.900 -0.025 0.000 1.188 136 G CA 0.990 46.085 45.100 -0.009 0.000 0.783 136 G HN 0.208 nan 8.290 nan 0.000 0.537 137 K N -0.277 120.097 120.400 -0.044 0.000 2.032 137 K HA -0.158 4.162 4.320 -0.000 0.000 0.218 137 K C 2.405 178.952 176.600 -0.089 0.000 1.054 137 K CA 1.488 57.734 56.287 -0.069 0.000 0.941 137 K CB -0.499 31.947 32.500 -0.089 0.000 0.720 137 K HN 0.244 nan 8.250 nan 0.000 0.449 138 L N 0.848 122.017 121.223 -0.091 0.000 2.081 138 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 138 L C 2.283 179.094 176.870 -0.098 0.000 1.080 138 L CA 1.658 56.425 54.840 -0.122 0.000 0.754 138 L CB -0.299 41.725 42.059 -0.057 0.000 0.893 138 L HN 0.306 nan 8.230 nan 0.000 0.433 139 c N -0.484 118.116 118.600 0.000 0.000 2.467 139 c HA -0.044 4.526 4.570 -0.000 0.000 0.279 139 c C 2.525 176.636 174.090 0.036 0.000 1.347 139 c CA 0.513 56.888 56.329 0.077 0.000 1.748 139 c CB -1.205 41.353 42.510 0.080 0.000 1.977 139 c HN 0.623 nan 8.230 nan 0.000 0.501 140 N N 1.104 119.796 118.700 -0.012 0.000 2.223 140 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 140 N C 1.697 177.176 175.510 -0.051 0.000 1.016 140 N CA 1.132 54.171 53.050 -0.018 0.000 0.863 140 N CB -0.483 37.989 38.487 -0.025 0.000 0.983 140 N HN 0.350 nan 8.380 nan 0.000 0.429 141 V N 0.855 120.692 119.914 -0.129 0.000 2.287 141 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 141 V C 1.906 177.880 176.094 -0.199 0.000 1.053 141 V CA 1.456 63.633 62.300 -0.206 0.000 1.027 141 V CB -0.823 30.802 31.823 -0.329 0.000 0.646 141 V HN 0.167 nan 8.190 nan 0.000 0.447 142 Y N 0.592 120.880 120.300 -0.020 0.000 2.181 142 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 142 Y C 2.558 178.453 175.900 -0.009 0.000 1.146 142 Y CA 1.666 59.757 58.100 -0.015 0.000 1.164 142 Y CB -0.599 37.853 38.460 -0.013 0.000 0.982 142 Y HN 0.182 nan 8.280 nan 0.000 0.515 143 K N -0.032 120.449 120.400 0.135 0.000 2.103 143 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 143 K C 2.204 178.834 176.600 0.049 0.000 1.048 143 K CA 1.176 57.511 56.287 0.079 0.000 0.930 143 K CB -0.215 32.317 32.500 0.053 0.000 0.716 143 K HN 0.274 nan 8.250 nan 0.000 0.444 144 A N 1.129 123.964 122.820 0.026 0.000 1.897 144 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 144 A C 2.042 179.639 177.584 0.022 0.000 1.181 144 A CA 0.971 53.016 52.037 0.013 0.000 0.620 144 A CB -0.412 18.582 19.000 -0.009 0.000 0.821 144 A HN 0.292 nan 8.150 nan 0.000 0.443 145 I N -0.111 120.478 120.570 0.031 0.000 2.163 145 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 145 I C 3.027 179.176 176.117 0.054 0.000 1.085 145 I CA 1.080 62.409 61.300 0.049 0.000 1.347 145 I CB -0.418 37.641 38.000 0.099 0.000 1.044 145 I HN 0.393 nan 8.210 nan 0.000 0.408 146 A N 0.778 123.639 122.820 0.069 0.000 1.909 146 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 146 A C 2.220 179.825 177.584 0.035 0.000 1.223 146 A CA 2.169 54.236 52.037 0.051 0.000 0.658 146 A CB -0.742 18.290 19.000 0.053 0.000 0.831 146 A HN 0.376 nan 8.150 nan 0.000 0.462 147 K N -0.945 119.474 120.400 0.032 0.000 2.442 147 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 147 K C 0.614 177.227 176.600 0.021 0.000 1.044 147 K CA 0.542 56.844 56.287 0.025 0.000 0.941 147 K CB -0.668 31.846 32.500 0.024 0.000 0.759 147 K HN 0.664 nan 8.250 nan 0.000 0.472 148 C N 1.239 120.552 119.300 0.022 0.000 2.574 148 C HA 0.234 4.694 4.460 -0.000 0.000 0.335 148 C C 0.352 175.351 174.990 0.015 0.000 1.493 148 C CA -1.033 57.996 59.018 0.018 0.000 2.217 148 C CB 0.432 28.182 27.740 0.017 0.000 2.056 148 C HN 0.342 nan 8.230 nan 0.000 0.607 149 D N -0.231 120.176 120.400 0.012 0.000 2.362 149 D HA 0.563 5.203 4.640 -0.000 0.000 0.247 149 D C 0.283 176.589 176.300 0.010 0.000 1.050 149 D CA 0.620 54.626 54.000 0.011 0.000 0.839 149 D CB 1.735 42.541 40.800 0.009 0.000 1.283 149 D HN 1.075 nan 8.370 nan 0.000 0.477 150 G N 1.601 110.409 108.800 0.013 0.000 2.500 150 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 150 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 150 G C -0.642 174.265 174.900 0.011 0.000 1.283 150 G CA -0.909 44.200 45.100 0.016 0.000 0.960 150 G HN 0.509 nan 8.290 nan 0.000 0.528 151 K N 0.174 120.579 120.400 0.009 0.000 2.297 151 K HA 0.547 4.867 4.320 -0.000 0.000 0.286 151 K C 0.176 176.771 176.600 -0.009 0.000 1.053 151 K CA -0.221 56.065 56.287 -0.003 0.000 0.940 151 K CB 0.196 32.689 32.500 -0.011 0.000 1.019 151 K HN 0.392 nan 8.250 nan 0.000 0.475 152 I N 5.079 125.645 120.570 -0.008 0.000 2.377 152 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 152 I C -0.810 175.304 176.117 -0.005 0.000 0.987 152 I CA -1.146 60.153 61.300 -0.003 0.000 1.185 152 I CB 1.336 39.342 38.000 0.011 0.000 1.341 152 I HN 0.352 nan 8.210 nan 0.000 0.455 153 L N 5.984 127.204 121.223 -0.004 0.000 2.333 153 L HA 0.690 5.030 4.340 -0.000 0.000 0.280 153 L C -0.401 176.557 176.870 0.147 0.000 1.004 153 L CA 0.233 55.086 54.840 0.022 0.000 0.820 153 L CB 1.695 43.686 42.059 -0.113 0.000 1.247 153 L HN 0.691 nan 8.230 nan 0.000 0.416 154 T N 6.225 120.951 114.554 0.286 0.000 2.982 154 T HA 0.690 5.040 4.350 -0.000 0.000 0.321 154 T C -3.050 171.683 174.700 0.054 0.000 1.229 154 T CA -1.146 61.106 62.100 0.253 0.000 1.044 154 T CB 2.040 70.978 68.868 0.118 0.000 1.184 154 T HN 0.462 nan 8.240 nan 0.000 0.477 155 P HA 0.442 nan 4.420 nan 0.000 0.281 155 P C -0.600 176.544 177.300 -0.261 0.000 1.281 155 P CA -0.763 61.860 63.100 -0.796 0.000 0.811 155 P CB 0.957 32.180 31.700 -0.794 0.000 1.154 156 L N 1.159 122.254 121.223 -0.212 0.000 2.313 156 L HA 0.196 4.536 4.340 -0.000 0.000 0.282 156 L C 0.805 177.694 176.870 0.031 0.000 1.092 156 L CA -0.810 54.033 54.840 0.006 0.000 0.831 156 L CB 0.053 42.109 42.059 -0.005 0.000 1.159 156 L HN 0.221 nan 8.230 nan 0.000 0.442 157 I N 2.725 123.355 120.570 0.100 0.000 2.813 157 I HA -0.076 4.094 4.170 -0.000 0.000 0.287 157 I C 1.600 177.725 176.117 0.015 0.000 1.196 157 I CA 0.659 61.938 61.300 -0.036 0.000 1.421 157 I CB 0.960 38.786 38.000 -0.289 0.000 1.365 157 I HN 0.793 nan 8.210 nan 0.000 0.591 158 S N 1.492 117.243 115.700 0.085 0.000 3.017 158 S HA -0.140 4.330 4.470 -0.000 0.000 0.283 158 S C 0.546 175.238 174.600 0.153 0.000 1.304 158 S CA 0.879 59.167 58.200 0.145 0.000 1.224 158 S CB -1.186 61.976 63.200 -0.064 0.000 1.480 158 S HN 0.447 nan 8.310 nan 0.000 0.698 159 V N 0.575 120.545 119.914 0.094 0.000 3.641 159 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 159 V C 1.765 177.901 176.094 0.071 0.000 1.027 159 V CA 0.548 62.887 62.300 0.065 0.000 1.032 159 V CB 0.271 32.107 31.823 0.021 0.000 1.238 159 V HN 1.015 nan 8.190 nan 0.000 0.439 160 G N 0.980 109.805 108.800 0.041 0.000 2.582 160 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.288 160 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.288 160 G C 0.653 175.573 174.900 0.033 0.000 1.247 160 G CA 0.750 45.867 45.100 0.028 0.000 0.972 160 G HN 1.507 nan 8.290 nan 0.000 0.557 161 I N -2.674 117.880 120.570 -0.027 0.000 2.462 161 I HA -0.088 4.082 4.170 -0.000 0.000 0.259 161 I C 2.256 178.366 176.117 -0.013 0.000 1.156 161 I CA 2.507 63.766 61.300 -0.069 0.000 1.417 161 I CB -0.469 37.414 38.000 -0.195 0.000 1.088 161 I HN 0.259 nan 8.210 nan 0.000 0.442 162 F N 1.933 121.879 119.950 -0.007 0.000 2.710 162 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 162 F C 1.016 176.810 175.800 -0.011 0.000 1.137 162 F CA -0.497 57.495 58.000 -0.013 0.000 1.444 162 F CB -0.557 38.430 39.000 -0.022 0.000 1.111 162 F HN 0.122 nan 8.300 nan 0.000 0.580 163 K N 0.436 120.940 120.400 0.174 0.000 3.974 163 K HA -0.129 4.191 4.320 -0.000 0.000 0.280 163 K C -1.102 175.541 176.600 0.070 0.000 0.949 163 K CA 0.048 56.392 56.287 0.095 0.000 0.817 163 K CB -1.990 30.555 32.500 0.076 0.000 1.535 163 K HN 0.002 nan 8.250 nan 0.000 0.444 164 V N 0.981 120.932 119.914 0.062 0.000 2.735 164 V HA 0.299 4.418 4.120 -0.000 0.000 0.310 164 V C 0.473 176.583 176.094 0.026 0.000 1.061 164 V CA -1.204 61.114 62.300 0.031 0.000 0.913 164 V CB 2.051 33.883 31.823 0.016 0.000 1.005 164 V HN 0.184 nan 8.190 nan 0.000 0.428 165 K N 2.149 122.559 120.400 0.017 0.000 2.382 165 K HA 0.225 4.545 4.320 -0.000 0.000 0.275 165 K C 0.996 177.600 176.600 0.006 0.000 1.009 165 K CA -0.110 56.185 56.287 0.013 0.000 0.970 165 K CB 1.382 33.889 32.500 0.013 0.000 0.934 165 K HN 0.604 nan 8.250 nan 0.000 0.479 166 L N 2.575 123.797 121.223 -0.002 0.000 1.989 166 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 166 L C 1.753 178.582 176.870 -0.068 0.000 1.071 166 L CA 1.670 56.495 54.840 -0.025 0.000 0.749 166 L CB -0.137 41.907 42.059 -0.026 0.000 0.890 166 L HN 0.647 nan 8.230 nan 0.000 0.431 167 E N -0.503 119.668 120.200 -0.049 0.000 2.149 167 E HA -0.308 4.042 4.350 -0.000 0.000 0.215 167 E C 1.913 178.475 176.600 -0.063 0.000 1.055 167 E CA 2.370 58.745 56.400 -0.042 0.000 0.870 167 E CB -0.655 29.096 29.700 0.086 0.000 0.764 167 E HN 0.473 nan 8.360 nan 0.000 0.463 168 V N -0.229 119.678 119.914 -0.013 0.000 2.307 168 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 168 V C 2.298 178.400 176.094 0.014 0.000 1.045 168 V CA 1.790 64.094 62.300 0.007 0.000 1.024 168 V CB -0.842 30.991 31.823 0.018 0.000 0.651 168 V HN 0.253 nan 8.190 nan 0.000 0.449 169 S N -0.024 115.694 115.700 0.029 0.000 2.383 169 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 169 S C 1.881 176.494 174.600 0.022 0.000 1.030 169 S CA 1.804 60.075 58.200 0.119 0.000 1.002 169 S CB -0.326 62.942 63.200 0.114 0.000 0.829 169 S HN 0.409 nan 8.310 nan 0.000 0.467 170 L N 1.853 123.002 121.223 -0.125 0.000 2.007 170 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 170 L C 2.471 179.170 176.870 -0.284 0.000 1.073 170 L CA 1.930 56.602 54.840 -0.279 0.000 0.744 170 L CB -1.589 40.162 42.059 -0.514 0.000 0.898 170 L HN 0.226 nan 8.230 nan 0.000 0.435 171 Q N -0.194 119.464 119.800 -0.238 0.000 2.012 171 Q HA -0.307 4.033 4.340 -0.000 0.000 0.211 171 Q C 2.499 178.479 176.000 -0.033 0.000 1.009 171 Q CA 2.606 58.378 55.803 -0.051 0.000 0.866 171 Q CB -1.406 27.373 28.738 0.067 0.000 0.945 171 Q HN 0.674 nan 8.270 nan 0.000 0.414 172 c N 0.252 118.849 118.600 -0.005 0.000 2.349 172 c HA -0.228 4.342 4.570 -0.000 0.000 0.274 172 c C 2.962 177.006 174.090 -0.076 0.000 1.178 172 c CA 1.340 57.693 56.329 0.040 0.000 1.769 172 c CB -1.451 41.162 42.510 0.172 0.000 2.047 172 c HN 0.681 nan 8.230 nan 0.000 0.448 173 L N -0.016 120.991 121.223 -0.359 0.000 1.990 173 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 173 L C 2.483 179.169 176.870 -0.306 0.000 1.072 173 L CA 1.965 56.319 54.840 -0.811 0.000 0.755 173 L CB -0.457 41.028 42.059 -0.956 0.000 0.889 173 L HN 0.438 nan 8.230 nan 0.000 0.432 174 L N -0.419 120.711 121.223 -0.155 0.000 2.042 174 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 174 L C 2.713 179.585 176.870 0.003 0.000 1.076 174 L CA 1.566 56.395 54.840 -0.019 0.000 0.749 174 L CB -0.594 41.504 42.059 0.065 0.000 0.893 174 L HN 0.284 nan 8.230 nan 0.000 0.432 175 K N -0.622 119.780 120.400 0.003 0.000 2.063 175 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 175 K C 2.032 178.644 176.600 0.021 0.000 1.048 175 K CA 1.993 58.294 56.287 0.024 0.000 0.928 175 K CB -0.208 32.310 32.500 0.031 0.000 0.713 175 K HN 0.351 nan 8.250 nan 0.000 0.442 176 T N 0.427 114.987 114.554 0.012 0.000 2.901 176 T HA -0.001 4.349 4.350 -0.000 0.000 0.252 176 T C 1.213 175.930 174.700 0.028 0.000 1.035 176 T CA 0.465 62.587 62.100 0.037 0.000 1.142 176 T CB 0.207 69.127 68.868 0.086 0.000 0.869 176 T HN -0.110 nan 8.240 nan 0.000 0.442 177 V N 4.218 124.132 119.914 -0.001 0.000 3.111 177 V HA 0.022 4.142 4.120 -0.000 0.000 0.381 177 V C 2.276 178.373 176.094 0.004 0.000 1.387 177 V CA 0.654 62.955 62.300 0.001 0.000 1.550 177 V CB -1.896 29.913 31.823 -0.024 0.000 1.305 177 V HN 0.723 nan 8.190 nan 0.000 0.494 178 T N -1.656 112.908 114.554 0.015 0.000 2.736 178 T HA -0.294 4.056 4.350 -0.000 0.000 0.265 178 T C 0.730 175.441 174.700 0.019 0.000 1.031 178 T CA 2.138 64.250 62.100 0.021 0.000 1.155 178 T CB -0.159 68.723 68.868 0.022 0.000 0.849 178 T HN 0.562 nan 8.240 nan 0.000 0.471 179 D N -0.282 120.127 120.400 0.015 0.000 2.634 179 D HA 0.455 5.095 4.640 -0.000 0.000 0.236 179 D C -0.650 175.655 176.300 0.009 0.000 1.323 179 D CA -0.536 53.471 54.000 0.012 0.000 0.884 179 D CB 0.630 41.438 40.800 0.013 0.000 1.496 179 D HN 0.560 nan 8.370 nan 0.000 0.525 180 R N 1.359 121.861 120.500 0.004 0.000 2.765 180 R HA 0.370 4.710 4.340 -0.000 0.000 0.277 180 R C -1.626 174.671 176.300 -0.006 0.000 1.028 180 R CA -0.646 55.455 56.100 0.002 0.000 0.860 180 R CB 0.874 31.177 30.300 0.005 0.000 1.270 180 R HN 0.069 nan 8.270 nan 0.000 0.484 181 D N 1.563 121.959 120.400 -0.006 0.000 2.210 181 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 181 D C -0.992 175.298 176.300 -0.018 0.000 1.078 181 D CA -0.177 53.816 54.000 -0.012 0.000 0.875 181 D CB 1.480 42.279 40.800 -0.003 0.000 1.175 181 D HN 0.221 nan 8.370 nan 0.000 0.440 182 L N 2.005 123.205 121.223 -0.039 0.000 2.445 182 L HA 0.454 4.794 4.340 -0.000 0.000 0.262 182 L C -1.749 175.077 176.870 -0.073 0.000 0.974 182 L CA -0.542 54.265 54.840 -0.056 0.000 0.822 182 L CB 2.138 44.146 42.059 -0.085 0.000 1.339 182 L HN 0.314 nan 8.230 nan 0.000 0.409 183 N N 3.653 122.331 118.700 -0.037 0.000 2.524 183 N HA 0.497 5.237 4.740 -0.000 0.000 0.261 183 N C -1.351 174.182 175.510 0.038 0.000 0.998 183 N CA -0.253 52.814 53.050 0.028 0.000 0.915 183 N CB 2.416 40.911 38.487 0.014 0.000 1.187 183 N HN 0.311 nan 8.380 nan 0.000 0.507 184 V N 3.050 122.925 119.914 -0.065 0.000 2.547 184 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 184 V C -0.291 175.938 176.094 0.224 0.000 1.040 184 V CA -0.790 61.485 62.300 -0.041 0.000 0.913 184 V CB 1.066 32.670 31.823 -0.366 0.000 0.992 184 V HN 0.508 nan 8.190 nan 0.000 0.449 185 F N 3.652 123.637 119.950 0.057 0.000 2.563 185 F HA 0.968 5.495 4.527 0.000 0.000 0.316 185 F C -0.565 175.261 175.800 0.043 0.000 1.076 185 F CA -1.075 56.997 58.000 0.119 0.000 0.921 185 F CB 1.791 40.821 39.000 0.049 0.000 1.209 185 F HN 0.396 nan 8.300 nan 0.000 0.462 186 V N 0.062 120.074 119.914 0.163 0.000 3.102 186 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 186 V C -0.855 175.302 176.094 0.104 0.000 1.135 186 V CA -0.603 61.664 62.300 -0.054 0.000 1.022 186 V CB 1.542 33.394 31.823 0.049 0.000 1.056 186 V HN 0.939 nan 8.190 nan 0.000 0.436 187 Y N 0.601 120.973 120.300 0.119 0.000 2.239 187 Y HA 0.252 4.802 4.550 -0.000 0.000 0.293 187 Y C 1.862 177.783 175.900 0.036 0.000 1.126 187 Y CA 0.688 58.847 58.100 0.099 0.000 1.128 187 Y CB -0.757 37.755 38.460 0.088 0.000 1.066 187 Y HN 0.730 nan 8.280 nan 0.000 0.516 188 T N 1.694 116.356 114.554 0.180 0.000 2.802 188 T HA -0.022 4.327 4.350 -0.000 0.000 0.305 188 T C 0.709 175.417 174.700 0.013 0.000 1.053 188 T CA -0.149 61.999 62.100 0.080 0.000 1.058 188 T CB 0.614 69.513 68.868 0.051 0.000 0.988 188 T HN 0.147 nan 8.240 nan 0.000 0.539 189 D N 0.550 120.945 120.400 -0.008 0.000 2.084 189 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 189 D C 2.239 178.512 176.300 -0.046 0.000 0.981 189 D CA 1.237 55.208 54.000 -0.048 0.000 0.841 189 D CB -0.216 40.561 40.800 -0.039 0.000 0.997 189 D HN 0.570 nan 8.370 nan 0.000 0.454 190 Q N 0.636 120.425 119.800 -0.018 0.000 2.224 190 Q HA -0.238 4.102 4.340 -0.000 0.000 0.213 190 Q C 1.987 177.980 176.000 -0.011 0.000 0.998 190 Q CA 1.599 57.395 55.803 -0.011 0.000 0.895 190 Q CB -0.008 28.730 28.738 0.001 0.000 0.926 190 Q HN 0.403 nan 8.270 nan 0.000 0.417 191 E N -0.215 119.979 120.200 -0.009 0.000 2.006 191 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 191 E C 2.007 178.602 176.600 -0.008 0.000 0.993 191 E CA 0.669 57.070 56.400 0.001 0.000 0.808 191 E CB -0.154 29.555 29.700 0.014 0.000 0.764 191 E HN 0.201 nan 8.360 nan 0.000 0.449 192 R N 0.642 121.094 120.500 -0.080 0.000 2.154 192 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 192 R C 2.149 178.406 176.300 -0.072 0.000 1.155 192 R CA 1.245 57.211 56.100 -0.224 0.000 0.979 192 R CB -0.137 29.831 30.300 -0.554 0.000 0.869 192 R HN 0.082 nan 8.270 nan 0.000 0.452 193 V N -0.355 119.529 119.914 -0.050 0.000 2.346 193 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 193 V C 2.096 178.202 176.094 0.019 0.000 1.037 193 V CA 2.121 64.416 62.300 -0.008 0.000 1.029 193 V CB -0.250 31.565 31.823 -0.015 0.000 0.663 193 V HN 0.452 nan 8.190 nan 0.000 0.454 194 T N 0.563 115.124 114.554 0.011 0.000 2.737 194 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 194 T C 1.800 176.510 174.700 0.016 0.000 1.040 194 T CA 1.875 63.982 62.100 0.013 0.000 1.142 194 T CB -0.312 68.559 68.868 0.006 0.000 0.861 194 T HN 0.336 nan 8.240 nan 0.000 0.456 195 I N 0.846 121.430 120.570 0.025 0.000 2.179 195 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 195 I C 2.710 178.842 176.117 0.024 0.000 1.088 195 I CA 1.436 62.732 61.300 -0.008 0.000 1.357 195 I CB -0.388 37.634 38.000 0.038 0.000 1.051 195 I HN 0.275 nan 8.210 nan 0.000 0.409 196 E N 0.954 121.188 120.200 0.058 0.000 2.097 196 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 196 E C 1.620 178.222 176.600 0.004 0.000 1.000 196 E CA 1.508 57.905 56.400 -0.005 0.000 0.804 196 E CB -0.132 29.613 29.700 0.076 0.000 0.740 196 E HN 0.499 nan 8.360 nan 0.000 0.454 197 N N -0.115 118.593 118.700 0.013 0.000 2.550 197 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 197 N C 1.265 176.748 175.510 -0.044 0.000 1.110 197 N CA 0.457 53.501 53.050 -0.010 0.000 0.912 197 N CB -0.157 38.324 38.487 -0.009 0.000 0.968 197 N HN 0.170 nan 8.380 nan 0.000 0.448 198 F N 0.403 120.204 119.950 -0.248 0.000 2.206 198 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 198 F C 1.486 176.979 175.800 -0.512 0.000 1.090 198 F CA 1.082 58.821 58.000 -0.435 0.000 1.323 198 F CB -0.001 38.592 39.000 -0.677 0.000 1.028 198 F HN -0.178 nan 8.300 nan 0.000 0.492 199 F N 0.245 120.138 119.950 -0.096 0.000 2.219 199 F HA -0.033 4.494 4.527 0.000 0.000 0.294 199 F C 2.089 177.818 175.800 -0.118 0.000 1.086 199 F CA 0.720 58.628 58.000 -0.153 0.000 1.330 199 F CB -0.968 37.813 39.000 -0.364 0.000 1.047 199 F HN -0.124 nan 8.300 nan 0.000 0.495 200 N N -0.026 118.709 118.700 0.057 0.000 2.309 200 N HA 0.139 4.878 4.740 -0.000 0.000 0.182 200 N C 1.117 176.615 175.510 -0.020 0.000 1.018 200 N CA 1.206 54.277 53.050 0.036 0.000 0.876 200 N CB -0.400 38.112 38.487 0.042 0.000 0.972 200 N HN 0.344 nan 8.380 nan 0.000 0.434 201 G N 0.000 108.753 108.800 -0.079 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925