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 1jlj_1_C DATA FIRST_RESID 13 DATA SEQUENCE HQIRVGVLTV SDSCFRNLAE DRSGINLKDL VQDPSLLGGT ISAYKIVPDE DATA SEQUENCE IEEIKETLID WCDEKELNLI LTTGGTGFAP RDVTPEATKE VIEREAPGMA DATA SEQUENCE LAMLMGSLNV TPLGMLSRPV CGIRGKTLII NLPGSKKGSQ ECFQFILPAL DATA SEQUENCE PHAIDLLRDA IVKVKEVHD 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.333 175.328 0.008 0.000 0.993 13 H CA 0.000 56.052 56.048 0.007 0.000 1.023 13 H CB 0.000 29.768 29.762 0.010 0.000 1.292 14 Q N 0.977 120.844 119.800 0.111 0.000 2.579 14 Q HA -0.084 4.260 4.340 0.007 0.000 0.390 14 Q C -0.436 175.571 176.000 0.012 0.000 1.327 14 Q CA 0.817 56.650 55.803 0.049 0.000 1.085 14 Q CB 0.562 29.324 28.738 0.039 0.000 1.226 14 Q HN 0.520 nan 8.270 nan 0.000 0.471 15 I N 4.030 124.604 120.570 0.007 0.000 2.359 15 I HA 0.313 4.487 4.170 0.007 0.000 0.284 15 I C -0.303 175.810 176.117 -0.007 0.000 1.018 15 I CA -0.371 60.927 61.300 -0.004 0.000 1.173 15 I CB 1.239 39.247 38.000 0.014 0.000 1.326 15 I HN 0.525 nan 8.210 nan 0.000 0.462 16 R N 5.259 125.746 120.500 -0.022 0.000 2.202 16 R HA 0.589 4.934 4.340 0.007 0.000 0.334 16 R C -0.921 175.357 176.300 -0.037 0.000 1.036 16 R CA -0.463 55.615 56.100 -0.037 0.000 0.878 16 R CB 1.488 31.759 30.300 -0.048 0.000 1.067 16 R HN 0.336 nan 8.270 nan 0.000 0.457 17 V N 1.741 121.629 119.914 -0.044 0.000 2.628 17 V HA 0.637 4.762 4.120 0.007 0.000 0.306 17 V C 0.462 176.505 176.094 -0.084 0.000 1.045 17 V CA -0.929 61.357 62.300 -0.023 0.000 0.905 17 V CB 2.137 33.971 31.823 0.019 0.000 0.997 17 V HN 0.910 nan 8.190 nan 0.000 0.436 18 G N 1.804 110.577 108.800 -0.046 0.000 2.461 18 G HA2 0.622 4.586 3.960 0.007 0.000 0.323 18 G HA3 0.622 4.586 3.960 0.007 0.000 0.323 18 G C -1.359 173.664 174.900 0.205 0.000 1.229 18 G CA -0.514 44.504 45.100 -0.137 0.000 0.941 18 G HN 0.536 nan 8.290 nan 0.000 0.477 19 V N 2.860 122.947 119.914 0.287 0.000 2.378 19 V HA 0.391 4.515 4.120 0.007 0.000 0.288 19 V C -0.652 175.750 176.094 0.513 0.000 1.016 19 V CA -0.717 61.809 62.300 0.376 0.000 0.840 19 V CB 1.354 33.362 31.823 0.309 0.000 0.994 19 V HN 0.621 nan 8.190 nan 0.000 0.431 20 L N 5.462 126.898 121.223 0.356 0.000 2.295 20 L HA 0.593 4.938 4.340 0.007 0.000 0.281 20 L C 0.260 177.165 176.870 0.057 0.000 1.018 20 L CA 0.492 55.410 54.840 0.130 0.000 0.841 20 L CB 1.570 43.561 42.059 -0.113 0.000 1.218 20 L HN 0.641 nan 8.230 nan 0.000 0.424 21 T N 4.610 119.177 114.554 0.021 0.000 2.743 21 T HA 0.445 4.799 4.350 0.007 0.000 0.293 21 T C -0.307 174.382 174.700 -0.019 0.000 0.945 21 T CA -0.219 61.900 62.100 0.032 0.000 1.030 21 T CB 0.870 69.782 68.868 0.072 0.000 0.912 21 T HN 0.315 nan 8.240 nan 0.000 0.483 22 V N 3.936 123.842 119.914 -0.013 0.000 2.293 22 V HA 0.646 4.771 4.120 0.007 0.000 0.275 22 V C 0.039 176.126 176.094 -0.012 0.000 1.021 22 V CA -0.474 61.801 62.300 -0.042 0.000 0.815 22 V CB 0.998 32.789 31.823 -0.053 0.000 1.025 22 V HN 0.896 nan 8.190 nan 0.000 0.448 23 S N 2.781 118.479 115.700 -0.003 0.000 2.616 23 S HA 0.274 4.749 4.470 0.007 0.000 0.276 23 S C 0.316 174.955 174.600 0.065 0.000 1.159 23 S CA -0.627 57.593 58.200 0.033 0.000 1.000 23 S CB 1.456 64.691 63.200 0.057 0.000 1.117 23 S HN 0.678 nan 8.310 nan 0.000 0.464 24 D N 2.674 123.103 120.400 0.049 0.000 2.117 24 D HA -0.104 4.540 4.640 0.007 0.000 0.197 24 D C 2.155 178.534 176.300 0.132 0.000 0.987 24 D CA 1.976 56.031 54.000 0.092 0.000 0.829 24 D CB -0.188 40.644 40.800 0.053 0.000 0.961 24 D HN 0.678 nan 8.370 nan 0.000 0.460 25 S N -0.057 115.695 115.700 0.086 0.000 2.355 25 S HA -0.142 4.333 4.470 0.007 0.000 0.222 25 S C 2.435 177.081 174.600 0.077 0.000 1.031 25 S CA 0.894 59.136 58.200 0.071 0.000 0.993 25 S CB -0.836 62.393 63.200 0.050 0.000 0.859 25 S HN 0.283 nan 8.310 nan 0.000 0.453 26 C N 0.921 120.275 119.300 0.090 0.000 2.440 26 C HA 0.120 4.584 4.460 0.007 0.000 0.278 26 C C 2.356 177.409 174.990 0.106 0.000 1.295 26 C CA 0.537 59.608 59.018 0.088 0.000 1.738 26 C CB -1.739 26.058 27.740 0.095 0.000 1.987 26 C HN 0.647 nan 8.230 nan 0.000 0.492 27 F N 1.918 121.865 119.950 -0.006 0.000 2.171 27 F HA -0.091 4.437 4.527 0.002 0.000 0.300 27 F C 2.310 178.106 175.800 -0.007 0.000 1.090 27 F CA 1.467 59.459 58.000 -0.014 0.000 1.293 27 F CB -0.287 38.700 39.000 -0.023 0.000 1.013 27 F HN 0.113 nan 8.300 nan 0.000 0.486 28 R N 0.208 120.710 120.500 0.004 0.000 2.320 28 R HA 0.053 4.398 4.340 0.007 0.000 0.211 28 R C 0.550 176.804 176.300 -0.076 0.000 0.931 28 R CA 0.611 56.665 56.100 -0.076 0.000 1.071 28 R CB -0.687 29.633 30.300 0.034 0.000 1.025 28 R HN 0.394 nan 8.270 nan 0.000 0.495 29 N N 0.280 118.942 118.700 -0.062 0.000 2.782 29 N HA -0.184 4.561 4.740 0.007 0.000 0.251 29 N C 0.487 175.989 175.510 -0.012 0.000 1.101 29 N CA -0.084 52.943 53.050 -0.040 0.000 0.764 29 N CB -0.652 37.797 38.487 -0.063 0.000 1.122 29 N HN 0.245 nan 8.380 nan 0.000 0.561 30 L N -0.805 120.420 121.223 0.004 0.000 2.270 30 L HA 0.268 4.612 4.340 0.007 0.000 0.210 30 L C 1.054 177.932 176.870 0.015 0.000 1.104 30 L CA 1.098 55.944 54.840 0.010 0.000 0.804 30 L CB -0.042 42.028 42.059 0.019 0.000 0.937 30 L HN 0.305 nan 8.230 nan 0.000 0.450 31 A N -0.329 122.504 122.820 0.022 0.000 2.556 31 A HA 0.452 4.777 4.320 0.007 0.000 0.294 31 A C -0.910 176.693 177.584 0.031 0.000 1.091 31 A CA -0.546 51.506 52.037 0.025 0.000 0.704 31 A CB 1.358 20.376 19.000 0.029 0.000 1.300 31 A HN 0.076 nan 8.150 nan 0.000 0.406 32 E N 0.329 120.546 120.200 0.029 0.000 2.366 32 E HA 0.188 4.542 4.350 0.007 0.000 0.266 32 E C -0.862 175.768 176.600 0.050 0.000 1.051 32 E CA -0.354 56.068 56.400 0.036 0.000 0.884 32 E CB 0.715 30.429 29.700 0.024 0.000 1.006 32 E HN 0.492 nan 8.360 nan 0.000 0.417 33 D N 3.562 124.007 120.400 0.075 0.000 2.608 33 D HA 0.042 4.686 4.640 0.007 0.000 0.224 33 D C 0.788 177.126 176.300 0.065 0.000 1.123 33 D CA 0.138 54.196 54.000 0.098 0.000 1.030 33 D CB 0.002 40.913 40.800 0.184 0.000 1.093 33 D HN 0.401 nan 8.370 nan 0.000 0.497 34 R N 0.549 121.072 120.500 0.038 0.000 2.083 34 R HA -0.141 4.204 4.340 0.007 0.000 0.237 34 R C 2.060 178.365 176.300 0.007 0.000 1.137 34 R CA 1.248 57.357 56.100 0.014 0.000 0.951 34 R CB -0.370 29.935 30.300 0.009 0.000 0.851 34 R HN 0.271 nan 8.270 nan 0.000 0.434 35 S N -0.041 115.673 115.700 0.024 0.000 2.348 35 S HA -0.121 4.354 4.470 0.007 0.000 0.221 35 S C 2.124 176.736 174.600 0.019 0.000 1.033 35 S CA 1.594 59.805 58.200 0.017 0.000 1.010 35 S CB -0.534 62.686 63.200 0.034 0.000 0.891 35 S HN 0.527 nan 8.310 nan 0.000 0.442 36 G N 1.333 110.179 108.800 0.075 0.000 2.418 36 G HA2 -0.124 3.841 3.960 0.007 0.000 0.217 36 G HA3 -0.124 3.841 3.960 0.007 0.000 0.217 36 G C 1.448 176.336 174.900 -0.019 0.000 1.158 36 G CA 0.970 46.143 45.100 0.121 0.000 0.771 36 G HN 0.578 nan 8.290 nan 0.000 0.545 37 I N 0.754 121.290 120.570 -0.056 0.000 2.226 37 I HA -0.188 3.987 4.170 0.007 0.000 0.245 37 I C 2.588 178.628 176.117 -0.128 0.000 1.100 37 I CA 1.302 62.516 61.300 -0.144 0.000 1.374 37 I CB -0.217 37.724 38.000 -0.098 0.000 1.057 37 I HN 0.163 nan 8.210 nan 0.000 0.413 38 N N 1.080 119.723 118.700 -0.094 0.000 2.142 38 N HA -0.129 4.615 4.740 0.007 0.000 0.186 38 N C 1.837 177.245 175.510 -0.169 0.000 1.023 38 N CA 1.239 54.222 53.050 -0.112 0.000 0.852 38 N CB -0.146 38.289 38.487 -0.087 0.000 0.998 38 N HN 0.223 nan 8.380 nan 0.000 0.424 39 L N 0.314 121.438 121.223 -0.165 0.000 2.083 39 L HA -0.136 4.208 4.340 0.007 0.000 0.209 39 L C 2.285 179.016 176.870 -0.232 0.000 1.083 39 L CA 1.093 55.786 54.840 -0.244 0.000 0.752 39 L CB -0.317 41.660 42.059 -0.137 0.000 0.899 39 L HN 0.200 nan 8.230 nan 0.000 0.433 40 K N -0.130 120.166 120.400 -0.174 0.000 2.063 40 K HA -0.192 4.132 4.320 0.007 0.000 0.208 40 K C 1.710 178.216 176.600 -0.157 0.000 1.048 40 K CA 1.607 57.793 56.287 -0.167 0.000 0.928 40 K CB -0.198 32.170 32.500 -0.220 0.000 0.713 40 K HN 0.312 nan 8.250 nan 0.000 0.442 41 D N 0.994 121.299 120.400 -0.158 0.000 2.117 41 D HA -0.131 4.514 4.640 0.007 0.000 0.197 41 D C 2.014 178.227 176.300 -0.145 0.000 0.987 41 D CA 0.989 54.911 54.000 -0.130 0.000 0.829 41 D CB -0.219 40.514 40.800 -0.112 0.000 0.961 41 D HN 0.123 nan 8.370 nan 0.000 0.460 42 L N 0.395 121.475 121.223 -0.238 0.000 2.046 42 L HA -0.143 4.201 4.340 0.007 0.000 0.208 42 L C 2.598 179.330 176.870 -0.230 0.000 1.077 42 L CA 0.586 55.237 54.840 -0.314 0.000 0.747 42 L CB -0.371 41.257 42.059 -0.719 0.000 0.896 42 L HN -0.073 nan 8.230 nan 0.000 0.432 43 V N -0.486 119.276 119.914 -0.253 0.000 2.343 43 V HA -0.308 3.816 4.120 0.007 0.000 0.247 43 V C 2.284 178.383 176.094 0.008 0.000 1.051 43 V CA 1.776 64.048 62.300 -0.047 0.000 1.036 43 V CB -0.451 31.343 31.823 -0.049 0.000 0.654 43 V HN 0.523 nan 8.190 nan 0.000 0.451 44 Q N -0.915 118.863 119.800 -0.036 0.000 2.432 44 Q HA -0.005 4.339 4.340 0.007 0.000 0.205 44 Q C 0.757 176.753 176.000 -0.006 0.000 0.945 44 Q CA -0.042 55.748 55.803 -0.020 0.000 0.924 44 Q CB 0.085 28.798 28.738 -0.042 0.000 1.016 44 Q HN 0.533 nan 8.270 nan 0.000 0.503 45 D N 1.766 122.164 120.400 -0.003 0.000 2.412 45 D HA -0.030 4.614 4.640 0.007 0.000 0.257 45 D C -1.596 174.721 176.300 0.029 0.000 1.217 45 D CA -1.521 52.484 54.000 0.009 0.000 0.897 45 D CB 1.236 42.043 40.800 0.012 0.000 1.132 45 D HN 0.034 nan 8.370 nan 0.000 0.493 46 P HA -0.116 nan 4.420 nan 0.000 0.226 46 P C 1.015 178.332 177.300 0.029 0.000 1.153 46 P CA 0.672 63.786 63.100 0.024 0.000 0.777 46 P CB 0.133 31.842 31.700 0.015 0.000 0.794 47 S N -2.227 113.492 115.700 0.030 0.000 2.528 47 S HA 0.099 4.573 4.470 0.007 0.000 0.219 47 S C 1.527 176.155 174.600 0.047 0.000 0.985 47 S CA 0.016 58.235 58.200 0.032 0.000 0.914 47 S CB -0.849 62.367 63.200 0.026 0.000 0.776 47 S HN 0.047 nan 8.310 nan 0.000 0.526 48 L N -0.699 120.566 121.223 0.069 0.000 2.714 48 L HA 0.438 4.782 4.340 0.007 0.000 0.184 48 L C 1.986 178.919 176.870 0.106 0.000 1.317 48 L CA -0.118 54.789 54.840 0.111 0.000 2.279 48 L CB -0.563 41.613 42.059 0.194 0.000 2.140 48 L HN 0.217 nan 8.230 nan 0.000 1.029 49 L N 0.318 121.637 121.223 0.159 0.000 2.298 49 L HA 0.314 4.659 4.340 0.007 0.000 0.209 49 L C 1.136 178.055 176.870 0.082 0.000 1.084 49 L CA 1.344 56.262 54.840 0.129 0.000 0.816 49 L CB -0.255 41.939 42.059 0.225 0.000 0.967 49 L HN 0.599 nan 8.230 nan 0.000 0.460 50 G N -0.281 108.561 108.800 0.070 0.000 2.249 50 G HA2 -0.233 3.731 3.960 0.007 0.000 0.273 50 G HA3 -0.233 3.731 3.960 0.007 0.000 0.273 50 G C 0.653 175.575 174.900 0.037 0.000 1.036 50 G CA 0.299 45.425 45.100 0.043 0.000 0.824 50 G HN 0.815 nan 8.290 nan 0.000 0.504 51 G N -1.475 107.351 108.800 0.044 0.000 2.557 51 G HA2 0.652 4.616 3.960 0.007 0.000 0.292 51 G HA3 0.652 4.616 3.960 0.007 0.000 0.292 51 G C -0.112 174.793 174.900 0.008 0.000 1.237 51 G CA 0.335 45.453 45.100 0.031 0.000 0.978 51 G HN 0.572 nan 8.290 nan 0.000 0.498 52 T N 1.044 115.596 114.554 -0.003 0.000 2.807 52 T HA 0.348 4.702 4.350 0.007 0.000 0.279 52 T C 0.055 174.733 174.700 -0.037 0.000 0.993 52 T CA -0.332 61.755 62.100 -0.021 0.000 0.970 52 T CB 1.296 70.152 68.868 -0.021 0.000 0.950 52 T HN 0.187 nan 8.240 nan 0.000 0.441 53 I N 3.406 123.946 120.570 -0.050 0.000 2.347 53 I HA 0.151 4.325 4.170 0.007 0.000 0.294 53 I C 1.057 177.123 176.117 -0.086 0.000 1.090 53 I CA 0.304 61.564 61.300 -0.067 0.000 1.314 53 I CB 0.690 38.646 38.000 -0.074 0.000 1.423 53 I HN 0.673 nan 8.210 nan 0.000 0.503 54 S N 4.517 120.140 115.700 -0.127 0.000 2.511 54 S HA 0.405 4.879 4.470 0.007 0.000 0.214 54 S C 0.649 175.085 174.600 -0.274 0.000 0.997 54 S CA -0.119 57.981 58.200 -0.167 0.000 0.908 54 S CB 0.678 63.781 63.200 -0.162 0.000 0.803 54 S HN 0.777 nan 8.310 nan 0.000 0.504 55 A N 0.999 123.598 122.820 -0.368 0.000 2.566 55 A HA 0.716 5.040 4.320 0.007 0.000 0.297 55 A C -1.980 175.431 177.584 -0.289 0.000 1.059 55 A CA -0.510 51.181 52.037 -0.576 0.000 0.691 55 A CB 1.261 19.335 19.000 -1.542 0.000 1.282 55 A HN 0.220 nan 8.150 nan 0.000 0.401 56 Y N 1.058 121.278 120.300 -0.134 0.000 2.442 56 Y HA 0.689 5.244 4.550 0.009 0.000 0.330 56 Y C -1.010 175.058 175.900 0.281 0.000 1.100 56 Y CA -0.587 57.587 58.100 0.124 0.000 1.034 56 Y CB 1.643 40.133 38.460 0.049 0.000 1.285 56 Y HN 0.897 nan 8.280 nan 0.000 0.440 57 K N 6.554 126.784 120.400 -0.284 0.000 2.562 57 K HA 0.608 4.932 4.320 0.007 0.000 0.267 57 K C -2.088 174.273 176.600 -0.399 0.000 0.938 57 K CA -0.663 55.451 56.287 -0.288 0.000 0.840 57 K CB 1.705 34.259 32.500 0.089 0.000 1.390 57 K HN 0.751 nan 8.250 nan 0.000 0.428 58 I N 4.274 124.685 120.570 -0.264 0.000 2.354 58 I HA 0.332 4.506 4.170 0.007 0.000 0.292 58 I C -0.202 175.940 176.117 0.042 0.000 0.989 58 I CA -0.968 60.281 61.300 -0.084 0.000 1.188 58 I CB 1.637 39.646 38.000 0.015 0.000 1.342 58 I HN 0.364 nan 8.210 nan 0.000 0.457 59 V N 4.733 124.610 119.914 -0.062 0.000 3.001 59 V HA 0.724 4.848 4.120 0.007 0.000 0.314 59 V C -2.708 173.176 176.094 -0.350 0.000 1.099 59 V CA -2.339 59.815 62.300 -0.242 0.000 0.989 59 V CB 1.667 33.336 31.823 -0.257 0.000 1.040 59 V HN 0.424 nan 8.190 nan 0.000 0.434 60 P HA 0.207 nan 4.420 nan 0.000 0.275 60 P C -0.678 176.467 177.300 -0.260 0.000 1.266 60 P CA -0.121 62.689 63.100 -0.484 0.000 0.793 60 P CB 0.495 31.791 31.700 -0.672 0.000 1.074 61 D N 1.428 121.734 120.400 -0.157 0.000 2.608 61 D HA 0.108 4.752 4.640 0.007 0.000 0.224 61 D C -0.108 176.125 176.300 -0.112 0.000 1.123 61 D CA 0.729 54.665 54.000 -0.106 0.000 1.030 61 D CB -0.043 40.721 40.800 -0.059 0.000 1.093 61 D HN 0.219 nan 8.370 nan 0.000 0.497 62 E N 1.512 121.628 120.200 -0.139 0.000 2.274 62 E HA 0.116 4.471 4.350 0.007 0.000 0.269 62 E C 1.065 177.594 176.600 -0.118 0.000 0.891 62 E CA -0.527 55.798 56.400 -0.125 0.000 0.784 62 E CB 2.492 32.100 29.700 -0.153 0.000 1.225 62 E HN 0.206 nan 8.360 nan 0.000 0.412 63 I N 2.167 122.682 120.570 -0.091 0.000 2.194 63 I HA -0.305 3.870 4.170 0.007 0.000 0.246 63 I C 1.695 177.757 176.117 -0.091 0.000 1.093 63 I CA 1.495 62.744 61.300 -0.084 0.000 1.355 63 I CB 0.445 38.406 38.000 -0.066 0.000 1.046 63 I HN 0.402 nan 8.210 nan 0.000 0.413 64 E N 0.231 120.378 120.200 -0.088 0.000 2.072 64 E HA -0.292 4.062 4.350 0.007 0.000 0.191 64 E C 1.938 178.474 176.600 -0.106 0.000 0.985 64 E CA 1.351 57.700 56.400 -0.084 0.000 0.801 64 E CB -0.289 29.369 29.700 -0.070 0.000 0.750 64 E HN 0.624 nan 8.360 nan 0.000 0.452 65 E N 0.755 120.878 120.200 -0.129 0.000 2.106 65 E HA -0.126 4.228 4.350 0.007 0.000 0.192 65 E C 2.152 178.640 176.600 -0.187 0.000 0.984 65 E CA 0.715 57.021 56.400 -0.158 0.000 0.806 65 E CB -0.073 29.510 29.700 -0.195 0.000 0.750 65 E HN 0.172 nan 8.360 nan 0.000 0.458 66 I N 0.752 121.215 120.570 -0.178 0.000 2.179 66 I HA -0.282 3.892 4.170 0.007 0.000 0.242 66 I C 2.421 178.426 176.117 -0.186 0.000 1.088 66 I CA 1.268 62.452 61.300 -0.192 0.000 1.357 66 I CB -0.231 37.679 38.000 -0.149 0.000 1.051 66 I HN 0.045 nan 8.210 nan 0.000 0.409 67 K N 0.701 121.019 120.400 -0.138 0.000 2.032 67 K HA -0.208 4.117 4.320 0.007 0.000 0.209 67 K C 2.046 178.571 176.600 -0.124 0.000 1.048 67 K CA 1.638 57.858 56.287 -0.113 0.000 0.927 67 K CB -0.185 32.267 32.500 -0.081 0.000 0.712 67 K HN 0.366 nan 8.250 nan 0.000 0.441 68 E N -0.078 120.046 120.200 -0.127 0.000 2.077 68 E HA -0.143 4.212 4.350 0.007 0.000 0.193 68 E C 2.003 178.502 176.600 -0.168 0.000 0.989 68 E CA 1.496 57.827 56.400 -0.115 0.000 0.800 68 E CB -0.037 29.605 29.700 -0.097 0.000 0.746 68 E HN 0.272 nan 8.360 nan 0.000 0.452 69 T N 1.513 115.902 114.554 -0.275 0.000 2.737 69 T HA -0.094 4.261 4.350 0.007 0.000 0.265 69 T C 1.985 176.335 174.700 -0.583 0.000 1.038 69 T CA 0.743 62.538 62.100 -0.508 0.000 1.144 69 T CB -0.212 68.252 68.868 -0.672 0.000 0.866 69 T HN 0.072 nan 8.240 nan 0.000 0.434 70 L N 0.345 121.331 121.223 -0.395 0.000 2.042 70 L HA -0.093 4.252 4.340 0.007 0.000 0.210 70 L C 2.489 179.320 176.870 -0.064 0.000 1.076 70 L CA 1.333 56.045 54.840 -0.214 0.000 0.749 70 L CB -0.640 41.340 42.059 -0.132 0.000 0.893 70 L HN 0.269 nan 8.230 nan 0.000 0.432 71 I N -0.095 120.435 120.570 -0.066 0.000 2.226 71 I HA -0.317 3.857 4.170 0.007 0.000 0.245 71 I C 2.211 178.353 176.117 0.042 0.000 1.100 71 I CA 1.684 62.980 61.300 -0.006 0.000 1.374 71 I CB -0.297 37.691 38.000 -0.019 0.000 1.057 71 I HN 0.307 nan 8.210 nan 0.000 0.413 72 D N 0.054 120.476 120.400 0.037 0.000 2.117 72 D HA -0.232 4.412 4.640 0.007 0.000 0.197 72 D C 1.971 178.442 176.300 0.284 0.000 0.987 72 D CA 1.452 55.531 54.000 0.132 0.000 0.829 72 D CB -0.029 40.849 40.800 0.131 0.000 0.961 72 D HN 0.213 nan 8.370 nan 0.000 0.460 73 W N 0.466 121.768 121.300 0.003 0.000 2.388 73 W HA -0.037 4.624 4.660 0.003 0.000 0.294 73 W C 2.553 179.076 176.519 0.007 0.000 1.212 73 W CA 0.120 57.470 57.345 0.007 0.000 1.271 73 W CB -1.259 28.206 29.460 0.009 0.000 1.126 73 W HN 0.209 nan 8.180 nan 0.000 0.535 74 C N -0.405 119.031 119.300 0.227 0.000 2.489 74 C HA -0.114 4.350 4.460 0.007 0.000 0.279 74 C C 2.148 177.191 174.990 0.090 0.000 1.266 74 C CA 1.118 60.212 59.018 0.127 0.000 1.707 74 C CB -1.054 26.738 27.740 0.087 0.000 2.059 74 C HN 0.194 nan 8.230 nan 0.000 0.481 75 D N 0.170 120.621 120.400 0.085 0.000 2.183 75 D HA -0.032 4.613 4.640 0.007 0.000 0.205 75 D C 2.248 178.584 176.300 0.061 0.000 0.962 75 D CA 0.940 54.977 54.000 0.062 0.000 0.849 75 D CB -0.316 40.516 40.800 0.052 0.000 0.978 75 D HN 0.498 nan 8.370 nan 0.000 0.488 76 E N 0.490 120.737 120.200 0.078 0.000 2.132 76 E HA 0.085 4.439 4.350 0.007 0.000 0.193 76 E C 1.766 178.399 176.600 0.054 0.000 0.951 76 E CA 0.445 56.884 56.400 0.066 0.000 0.843 76 E CB -0.040 29.706 29.700 0.078 0.000 0.807 76 E HN 0.221 nan 8.360 nan 0.000 0.467 77 K N 0.912 121.351 120.400 0.066 0.000 2.366 77 K HA 0.002 4.326 4.320 0.007 0.000 0.198 77 K C -0.077 176.526 176.600 0.005 0.000 1.044 77 K CA 0.180 56.474 56.287 0.012 0.000 0.973 77 K CB 0.142 32.609 32.500 -0.055 0.000 0.767 77 K HN 0.121 nan 8.250 nan 0.000 0.475 78 E N 1.230 121.450 120.200 0.033 0.000 2.269 78 E HA -0.214 4.141 4.350 0.007 0.000 0.223 78 E C -0.708 175.896 176.600 0.006 0.000 1.244 78 E CA 0.104 56.517 56.400 0.023 0.000 0.713 78 E CB -1.857 27.852 29.700 0.014 0.000 1.178 78 E HN 0.346 nan 8.360 nan 0.000 0.370 79 L N 0.519 121.750 121.223 0.013 0.000 2.467 79 L HA 0.061 4.406 4.340 0.007 0.000 0.270 79 L C 1.871 178.746 176.870 0.008 0.000 1.205 79 L CA -0.164 54.672 54.840 -0.006 0.000 0.828 79 L CB 0.160 42.216 42.059 -0.004 0.000 1.101 79 L HN 0.175 nan 8.230 nan 0.000 0.479 80 N N 1.363 120.058 118.700 -0.008 0.000 2.354 80 N HA 0.040 4.784 4.740 0.007 0.000 0.179 80 N C -0.192 175.327 175.510 0.016 0.000 1.021 80 N CA 0.773 53.817 53.050 -0.010 0.000 0.887 80 N CB 0.425 38.894 38.487 -0.030 0.000 0.974 80 N HN 0.312 nan 8.380 nan 0.000 0.437 81 L N 0.498 121.743 121.223 0.037 0.000 2.482 81 L HA 0.498 4.842 4.340 0.007 0.000 0.263 81 L C -1.751 175.182 176.870 0.105 0.000 0.957 81 L CA -0.386 54.493 54.840 0.066 0.000 0.836 81 L CB 2.128 44.227 42.059 0.067 0.000 1.324 81 L HN -0.155 nan 8.230 nan 0.000 0.406 82 I N 5.733 126.386 120.570 0.138 0.000 2.418 82 I HA 0.411 4.585 4.170 0.007 0.000 0.287 82 I C -0.968 175.253 176.117 0.173 0.000 1.008 82 I CA -0.558 60.865 61.300 0.206 0.000 1.104 82 I CB 1.769 39.926 38.000 0.262 0.000 1.264 82 I HN 0.437 nan 8.210 nan 0.000 0.438 83 L N 6.182 127.519 121.223 0.190 0.000 2.276 83 L HA 0.413 4.758 4.340 0.007 0.000 0.286 83 L C 0.444 177.408 176.870 0.157 0.000 1.024 83 L CA -0.543 54.395 54.840 0.164 0.000 0.826 83 L CB 1.418 43.577 42.059 0.167 0.000 1.211 83 L HN 0.610 nan 8.230 nan 0.000 0.422 84 T N -0.833 113.789 114.554 0.113 0.000 2.909 84 T HA 0.427 4.781 4.350 0.007 0.000 0.286 84 T C -0.015 174.731 174.700 0.076 0.000 1.002 84 T CA -0.599 61.548 62.100 0.079 0.000 1.074 84 T CB 1.891 70.778 68.868 0.030 0.000 0.984 84 T HN 0.505 nan 8.240 nan 0.000 0.495 85 T N 1.105 115.700 114.554 0.067 0.000 2.881 85 T HA 0.650 5.004 4.350 0.007 0.000 0.291 85 T C 0.032 174.760 174.700 0.046 0.000 0.990 85 T CA 0.725 62.863 62.100 0.062 0.000 0.976 85 T CB 0.063 68.973 68.868 0.072 0.000 0.970 85 T HN 1.889 nan 8.240 nan 0.000 0.438 86 G N 2.270 111.094 108.800 0.041 0.000 2.619 86 G HA2 0.410 4.374 3.960 0.007 0.000 0.686 86 G HA3 0.410 4.374 3.960 0.007 0.000 0.686 86 G C 0.590 175.502 174.900 0.019 0.000 1.256 86 G CA 0.366 45.485 45.100 0.032 0.000 0.826 86 G HN 2.125 nan 8.290 nan 0.000 0.619 87 G N -1.390 107.421 108.800 0.019 0.000 2.147 87 G HA2 0.104 4.068 3.960 0.007 0.000 0.244 87 G HA3 0.104 4.068 3.960 0.007 0.000 0.244 87 G C 1.071 175.981 174.900 0.017 0.000 1.005 87 G CA 1.739 46.844 45.100 0.008 0.000 0.713 87 G HN 2.602 nan 8.290 nan 0.000 0.515 88 T N -2.778 111.800 114.554 0.040 0.000 3.084 88 T HA 0.589 4.943 4.350 0.007 0.000 0.270 88 T C 1.324 176.080 174.700 0.093 0.000 1.008 88 T CA 0.982 63.113 62.100 0.053 0.000 0.900 88 T CB 1.172 70.074 68.868 0.057 0.000 1.084 88 T HN 1.223 nan 8.240 nan 0.000 0.538 89 G N 0.412 109.279 108.800 0.111 0.000 2.606 89 G HA2 0.515 4.480 3.960 0.007 0.000 0.262 89 G HA3 0.515 4.480 3.960 0.007 0.000 0.262 89 G C -0.204 174.858 174.900 0.270 0.000 1.394 89 G CA -0.805 44.416 45.100 0.202 0.000 1.044 89 G HN 0.117 nan 8.290 nan 0.000 0.553 90 F N 0.961 120.915 119.950 0.006 0.000 2.743 90 F HA 0.382 4.913 4.527 0.007 0.000 0.297 90 F C 2.108 177.909 175.800 0.002 0.000 1.131 90 F CA -0.268 57.734 58.000 0.004 0.000 1.426 90 F CB -0.372 38.631 39.000 0.005 0.000 1.116 90 F HN 0.340 nan 8.300 nan 0.000 0.583 91 A N 1.235 124.154 122.820 0.164 0.000 2.561 91 A HA 0.069 4.393 4.320 0.007 0.000 0.234 91 A C -1.224 176.385 177.584 0.042 0.000 1.055 91 A CA -0.791 51.298 52.037 0.087 0.000 0.756 91 A CB -0.374 18.663 19.000 0.063 0.000 0.986 91 A HN 0.099 nan 8.150 nan 0.000 0.505 92 P HA -0.177 nan 4.420 nan 0.000 0.217 92 P C 1.242 178.534 177.300 -0.012 0.000 1.151 92 P CA 1.315 64.415 63.100 -0.001 0.000 0.849 92 P CB 0.079 31.780 31.700 0.003 0.000 0.787 93 R N -0.889 119.608 120.500 -0.006 0.000 2.276 93 R HA 0.022 4.366 4.340 0.007 0.000 0.203 93 R C -0.121 176.166 176.300 -0.022 0.000 1.017 93 R CA 0.566 56.656 56.100 -0.017 0.000 1.010 93 R CB -0.744 29.547 30.300 -0.014 0.000 0.900 93 R HN 0.269 nan 8.270 nan 0.000 0.469 94 D N 1.310 121.704 120.400 -0.011 0.000 2.348 94 D HA 0.005 4.650 4.640 0.007 0.000 0.259 94 D C 0.944 177.227 176.300 -0.027 0.000 1.296 94 D CA 0.266 54.261 54.000 -0.009 0.000 0.931 94 D CB 1.046 41.857 40.800 0.019 0.000 1.067 94 D HN -0.012 nan 8.370 nan 0.000 0.503 95 V N -0.033 119.860 119.914 -0.036 0.000 3.199 95 V HA 0.104 4.229 4.120 0.007 0.000 0.331 95 V C 1.478 177.545 176.094 -0.045 0.000 1.446 95 V CA -0.313 61.960 62.300 -0.045 0.000 1.120 95 V CB 0.312 32.103 31.823 -0.052 0.000 1.051 95 V HN 0.244 nan 8.190 nan 0.000 0.495 96 T N 2.218 116.750 114.554 -0.036 0.000 2.684 96 T HA -0.049 4.305 4.350 0.007 0.000 0.267 96 T C -0.263 174.419 174.700 -0.029 0.000 1.036 96 T CA 2.678 64.756 62.100 -0.036 0.000 1.148 96 T CB -1.011 67.843 68.868 -0.023 0.000 0.863 96 T HN 0.520 nan 8.240 nan 0.000 0.436 97 P HA -0.015 nan 4.420 nan 0.000 0.217 97 P C 1.279 178.564 177.300 -0.025 0.000 1.150 97 P CA 1.044 64.135 63.100 -0.015 0.000 0.832 97 P CB -0.009 31.685 31.700 -0.010 0.000 0.787 98 E N -0.155 120.024 120.200 -0.034 0.000 2.077 98 E HA -0.125 4.229 4.350 0.007 0.000 0.193 98 E C 2.168 178.744 176.600 -0.039 0.000 0.989 98 E CA 1.544 57.922 56.400 -0.038 0.000 0.800 98 E CB -1.345 28.329 29.700 -0.044 0.000 0.746 98 E HN 0.114 nan 8.360 nan 0.000 0.452 99 A N 0.261 123.053 122.820 -0.046 0.000 1.908 99 A HA -0.217 4.107 4.320 0.007 0.000 0.218 99 A C 2.382 179.939 177.584 -0.045 0.000 1.181 99 A CA 2.187 54.192 52.037 -0.053 0.000 0.627 99 A CB -1.097 17.862 19.000 -0.070 0.000 0.818 99 A HN 0.291 nan 8.150 nan 0.000 0.445 100 T N 0.011 114.543 114.554 -0.037 0.000 2.746 100 T HA -0.137 4.217 4.350 0.007 0.000 0.267 100 T C 1.884 176.573 174.700 -0.019 0.000 1.039 100 T CA 1.744 63.829 62.100 -0.025 0.000 1.142 100 T CB -0.220 68.640 68.868 -0.014 0.000 0.866 100 T HN 0.556 nan 8.240 nan 0.000 0.444 101 K N 0.912 121.301 120.400 -0.019 0.000 2.147 101 K HA -0.077 4.247 4.320 0.007 0.000 0.205 101 K C 2.272 178.861 176.600 -0.018 0.000 1.049 101 K CA 1.090 57.367 56.287 -0.016 0.000 0.936 101 K CB -0.053 32.436 32.500 -0.018 0.000 0.722 101 K HN 0.472 nan 8.250 nan 0.000 0.446 102 E N 0.139 120.325 120.200 -0.024 0.000 2.358 102 E HA -0.105 4.250 4.350 0.007 0.000 0.195 102 E C 1.770 178.357 176.600 -0.021 0.000 1.010 102 E CA 0.667 57.052 56.400 -0.024 0.000 0.856 102 E CB 0.359 30.041 29.700 -0.030 0.000 0.795 102 E HN 0.098 nan 8.360 nan 0.000 0.504 103 V N 1.197 121.099 119.914 -0.021 0.000 3.379 103 V HA 0.115 4.239 4.120 0.007 0.000 0.249 103 V C 0.827 176.917 176.094 -0.007 0.000 1.184 103 V CA -0.084 62.206 62.300 -0.016 0.000 1.106 103 V CB 0.145 31.954 31.823 -0.023 0.000 0.826 103 V HN 0.133 nan 8.190 nan 0.000 0.465 104 I N -0.985 119.582 120.570 -0.005 0.000 2.696 104 I HA 0.276 4.451 4.170 0.007 0.000 0.284 104 I C 1.037 177.154 176.117 -0.001 0.000 1.129 104 I CA 0.300 61.599 61.300 -0.000 0.000 1.410 104 I CB 0.650 38.651 38.000 0.002 0.000 1.399 104 I HN 0.121 nan 8.210 nan 0.000 0.579 105 E N 3.560 123.761 120.200 0.001 0.000 2.166 105 E HA 0.177 4.531 4.350 0.007 0.000 0.192 105 E C -0.131 176.468 176.600 -0.002 0.000 0.967 105 E CA 0.459 56.859 56.400 -0.001 0.000 0.840 105 E CB 0.352 30.052 29.700 0.000 0.000 0.795 105 E HN 0.587 nan 8.360 nan 0.000 0.470 106 R N 1.067 121.567 120.500 -0.000 0.000 2.515 106 R HA 0.253 4.597 4.340 0.007 0.000 0.291 106 R C -1.070 175.230 176.300 0.001 0.000 1.046 106 R CA -0.333 55.767 56.100 -0.001 0.000 0.914 106 R CB 2.218 32.517 30.300 -0.002 0.000 1.191 106 R HN -0.005 nan 8.270 nan 0.000 0.435 107 E N 1.608 121.808 120.200 0.001 0.000 2.373 107 E HA 0.377 4.731 4.350 0.007 0.000 0.263 107 E C -0.694 175.909 176.600 0.004 0.000 1.073 107 E CA -0.237 56.165 56.400 0.003 0.000 0.894 107 E CB 1.093 30.794 29.700 0.002 0.000 1.008 107 E HN 0.678 nan 8.360 nan 0.000 0.420 108 A N 5.399 128.223 122.820 0.007 0.000 3.064 108 A HA 0.291 4.615 4.320 0.007 0.000 0.339 108 A C -1.938 175.653 177.584 0.011 0.000 1.078 108 A CA -1.148 50.894 52.037 0.008 0.000 0.869 108 A CB 0.462 19.467 19.000 0.009 0.000 1.067 108 A HN 0.551 nan 8.150 nan 0.000 0.480 109 P HA -0.117 nan 4.420 nan 0.000 0.220 109 P C 1.621 178.927 177.300 0.010 0.000 1.148 109 P CA 1.708 64.814 63.100 0.010 0.000 0.803 109 P CB 0.112 31.816 31.700 0.007 0.000 0.782 110 G N 0.110 108.916 108.800 0.009 0.000 2.432 110 G HA2 -0.214 3.750 3.960 0.007 0.000 0.219 110 G HA3 -0.214 3.750 3.960 0.007 0.000 0.219 110 G C 1.574 176.481 174.900 0.012 0.000 1.135 110 G CA 0.670 45.775 45.100 0.008 0.000 0.767 110 G HN 0.221 nan 8.290 nan 0.000 0.550 111 M N 0.461 120.072 119.600 0.018 0.000 2.236 111 M HA 0.148 4.633 4.480 0.007 0.000 0.266 111 M C 3.036 179.359 176.300 0.038 0.000 1.070 111 M CA 1.074 56.391 55.300 0.028 0.000 1.137 111 M CB -0.066 32.551 32.600 0.028 0.000 1.378 111 M HN 0.279 nan 8.290 nan 0.000 0.426 112 A N 0.645 123.485 122.820 0.033 0.000 1.898 112 A HA -0.153 4.171 4.320 0.007 0.000 0.216 112 A C 2.101 179.704 177.584 0.030 0.000 1.181 112 A CA 1.322 53.383 52.037 0.039 0.000 0.620 112 A CB -0.797 18.223 19.000 0.032 0.000 0.819 112 A HN 0.438 nan 8.150 nan 0.000 0.442 113 L N -0.065 121.167 121.223 0.015 0.000 2.012 113 L HA -0.091 4.253 4.340 0.007 0.000 0.210 113 L C 2.624 179.482 176.870 -0.021 0.000 1.073 113 L CA 2.382 57.220 54.840 -0.002 0.000 0.748 113 L CB -0.832 41.224 42.059 -0.006 0.000 0.891 113 L HN 0.328 nan 8.230 nan 0.000 0.431 114 A N -0.596 122.216 122.820 -0.013 0.000 1.908 114 A HA -0.244 4.080 4.320 0.007 0.000 0.218 114 A C 2.280 179.828 177.584 -0.061 0.000 1.181 114 A CA 2.298 54.312 52.037 -0.038 0.000 0.627 114 A CB -0.597 18.405 19.000 0.004 0.000 0.818 114 A HN 0.586 nan 8.150 nan 0.000 0.445 115 M N -0.907 118.722 119.600 0.047 0.000 2.132 115 M HA -0.043 4.441 4.480 0.007 0.000 0.263 115 M C 2.115 178.442 176.300 0.046 0.000 1.065 115 M CA 1.206 56.603 55.300 0.162 0.000 1.122 115 M CB -0.453 32.270 32.600 0.204 0.000 1.365 115 M HN 0.360 nan 8.290 nan 0.000 0.411 116 L N -0.255 120.974 121.223 0.010 0.000 2.056 116 L HA -0.192 4.152 4.340 0.007 0.000 0.207 116 L C 2.605 179.426 176.870 -0.082 0.000 1.078 116 L CA 1.092 55.928 54.840 -0.006 0.000 0.749 116 L CB -0.474 41.592 42.059 0.011 0.000 0.901 116 L HN 0.372 nan 8.230 nan 0.000 0.433 117 M N -0.808 118.710 119.600 -0.138 0.000 2.132 117 M HA -0.101 4.384 4.480 0.007 0.000 0.263 117 M C 2.376 178.492 176.300 -0.306 0.000 1.065 117 M CA 1.809 57.004 55.300 -0.174 0.000 1.122 117 M CB -1.022 31.484 32.600 -0.158 0.000 1.365 117 M HN 0.357 nan 8.290 nan 0.000 0.411 118 G N -0.066 108.360 108.800 -0.622 0.000 2.418 118 G HA2 -0.176 3.788 3.960 0.007 0.000 0.217 118 G HA3 -0.176 3.788 3.960 0.007 0.000 0.217 118 G C 1.636 176.226 174.900 -0.517 0.000 1.158 118 G CA 1.121 45.491 45.100 -1.216 0.000 0.771 118 G HN 0.428 nan 8.290 nan 0.000 0.545 119 S N 0.440 116.040 115.700 -0.168 0.000 2.368 119 S HA 0.023 4.498 4.470 0.007 0.000 0.224 119 S C 2.258 176.874 174.600 0.026 0.000 1.029 119 S CA 0.659 58.923 58.200 0.106 0.000 0.988 119 S CB -0.220 63.069 63.200 0.147 0.000 0.838 119 S HN 0.294 nan 8.310 nan 0.000 0.462 120 L N 1.541 122.746 121.223 -0.031 0.000 2.201 120 L HA -0.078 4.266 4.340 0.007 0.000 0.212 120 L C 2.215 179.069 176.870 -0.026 0.000 1.105 120 L CA 0.854 55.679 54.840 -0.025 0.000 0.775 120 L CB -0.538 41.500 42.059 -0.035 0.000 0.913 120 L HN 0.303 nan 8.230 nan 0.000 0.440 121 N N -0.571 118.099 118.700 -0.049 0.000 2.309 121 N HA -0.126 4.619 4.740 0.007 0.000 0.182 121 N C 1.560 177.076 175.510 0.011 0.000 1.018 121 N CA 0.742 53.773 53.050 -0.032 0.000 0.876 121 N CB 0.226 38.673 38.487 -0.066 0.000 0.972 121 N HN 0.038 nan 8.380 nan 0.000 0.434 122 V N -1.806 118.133 119.914 0.040 0.000 2.379 122 V HA 0.101 4.225 4.120 0.007 0.000 0.243 122 V C 0.985 177.100 176.094 0.036 0.000 1.035 122 V CA 1.349 63.685 62.300 0.061 0.000 1.035 122 V CB -0.016 31.870 31.823 0.105 0.000 0.673 122 V HN 0.439 nan 8.190 nan 0.000 0.457 123 T N -1.319 113.251 114.554 0.027 0.000 3.047 123 T HA 0.295 4.649 4.350 0.007 0.000 0.340 123 T C -2.582 172.119 174.700 0.001 0.000 1.421 123 T CA -0.717 61.390 62.100 0.012 0.000 1.090 123 T CB 2.070 70.946 68.868 0.014 0.000 1.292 123 T HN -0.014 nan 8.240 nan 0.000 0.480 124 P HA 0.057 nan 4.420 nan 0.000 0.225 124 P C 1.641 178.923 177.300 -0.030 0.000 1.148 124 P CA 0.633 63.722 63.100 -0.018 0.000 0.779 124 P CB 0.009 31.697 31.700 -0.021 0.000 0.780 125 L N -0.869 120.335 121.223 -0.031 0.000 2.456 125 L HA -0.019 4.326 4.340 0.007 0.000 0.224 125 L C 2.570 179.417 176.870 -0.037 0.000 1.148 125 L CA 1.035 55.844 54.840 -0.052 0.000 0.825 125 L CB -1.290 40.743 42.059 -0.043 0.000 0.937 125 L HN 0.059 nan 8.230 nan 0.000 0.450 126 G N 1.073 109.870 108.800 -0.007 0.000 2.470 126 G HA2 -0.265 3.699 3.960 0.007 0.000 0.220 126 G HA3 -0.265 3.699 3.960 0.007 0.000 0.220 126 G C 1.552 176.460 174.900 0.013 0.000 1.121 126 G CA 0.673 45.784 45.100 0.018 0.000 0.766 126 G HN 0.562 nan 8.290 nan 0.000 0.553 127 M N -0.650 118.943 119.600 -0.011 0.000 2.659 127 M HA 0.357 4.842 4.480 0.007 0.000 0.243 127 M C 1.284 177.585 176.300 0.001 0.000 1.111 127 M CA 0.981 56.284 55.300 0.005 0.000 1.070 127 M CB -0.108 32.490 32.600 -0.003 0.000 1.525 127 M HN 0.036 nan 8.290 nan 0.000 0.517 128 L N 0.076 121.250 121.223 -0.081 0.000 2.607 128 L HA 0.276 4.620 4.340 0.007 0.000 0.228 128 L C 0.830 177.773 176.870 0.123 0.000 1.123 128 L CA -0.353 54.365 54.840 -0.203 0.000 0.890 128 L CB 0.034 41.809 42.059 -0.473 0.000 1.103 128 L HN 0.280 nan 8.230 nan 0.000 0.468 129 S N 0.637 116.409 115.700 0.121 0.000 2.541 129 S HA 0.415 4.889 4.470 0.007 0.000 0.283 129 S C 0.564 175.255 174.600 0.151 0.000 1.196 129 S CA -0.531 57.752 58.200 0.138 0.000 1.062 129 S CB 0.692 63.950 63.200 0.097 0.000 1.009 129 S HN 0.301 nan 8.310 nan 0.000 0.502 130 R N 3.019 123.596 120.500 0.129 0.000 2.816 130 R HA 0.264 4.608 4.340 0.007 0.000 0.382 130 R C -2.516 173.817 176.300 0.055 0.000 1.140 130 R CA -1.304 54.850 56.100 0.089 0.000 1.050 130 R CB 0.612 30.947 30.300 0.058 0.000 1.396 130 R HN 0.494 nan 8.270 nan 0.000 0.583 131 P HA 0.099 nan 4.420 nan 0.000 0.275 131 P C -0.141 177.182 177.300 0.037 0.000 1.228 131 P CA -0.061 63.069 63.100 0.050 0.000 0.786 131 P CB 1.684 33.422 31.700 0.064 0.000 0.927 132 V N 2.903 122.834 119.914 0.029 0.000 2.581 132 V HA 0.360 4.484 4.120 0.007 0.000 0.303 132 V C 0.180 176.291 176.094 0.027 0.000 1.041 132 V CA -0.243 62.070 62.300 0.022 0.000 0.907 132 V CB 1.875 33.704 31.823 0.010 0.000 0.994 132 V HN 0.737 nan 8.190 nan 0.000 0.442 133 C N 2.915 122.230 119.300 0.026 0.000 2.563 133 C HA 1.033 5.497 4.460 0.007 0.000 0.314 133 C C 0.631 175.633 174.990 0.019 0.000 1.199 133 C CA -0.284 58.751 59.018 0.028 0.000 1.564 133 C CB 0.891 28.650 27.740 0.032 0.000 2.173 133 C HN 1.199 nan 8.230 nan 0.000 0.485 134 G N 1.152 109.963 108.800 0.019 0.000 2.488 134 G HA2 0.665 4.630 3.960 0.007 0.000 0.301 134 G HA3 0.665 4.630 3.960 0.007 0.000 0.301 134 G C -2.005 172.903 174.900 0.014 0.000 1.339 134 G CA -0.498 44.610 45.100 0.013 0.000 0.803 134 G HN 0.642 nan 8.290 nan 0.000 0.482 135 I N 0.138 120.714 120.570 0.009 0.000 2.509 135 I HA 0.655 4.829 4.170 0.007 0.000 0.293 135 I C -0.039 176.083 176.117 0.009 0.000 1.020 135 I CA -0.795 60.510 61.300 0.009 0.000 1.088 135 I CB 2.412 40.412 38.000 0.000 0.000 1.267 135 I HN 0.413 nan 8.210 nan 0.000 0.430 136 R N 4.154 124.663 120.500 0.014 0.000 2.502 136 R HA 0.542 4.886 4.340 0.007 0.000 0.298 136 R C 0.308 176.618 176.300 0.017 0.000 1.018 136 R CA 0.265 56.374 56.100 0.015 0.000 0.899 136 R CB 1.466 31.778 30.300 0.020 0.000 1.181 136 R HN 0.911 nan 8.270 nan 0.000 0.444 137 G N 3.854 112.660 108.800 0.010 0.000 2.622 137 G HA2 -0.416 3.549 3.960 0.007 0.000 0.307 137 G HA3 -0.416 3.549 3.960 0.007 0.000 0.307 137 G C 0.313 175.215 174.900 0.003 0.000 1.226 137 G CA 0.605 45.710 45.100 0.008 0.000 0.997 137 G HN 0.645 nan 8.290 nan 0.000 0.551 138 K N 0.972 121.374 120.400 0.003 0.000 2.444 138 K HA 0.223 4.547 4.320 0.007 0.000 0.193 138 K C 0.411 177.009 176.600 -0.004 0.000 1.024 138 K CA 0.833 57.115 56.287 -0.008 0.000 1.077 138 K CB 0.248 32.740 32.500 -0.014 0.000 0.833 138 K HN 0.370 nan 8.250 nan 0.000 0.517 139 T N 1.791 116.353 114.554 0.014 0.000 2.767 139 T HA 0.267 4.622 4.350 0.007 0.000 0.284 139 T C -0.815 173.902 174.700 0.028 0.000 0.973 139 T CA -0.695 61.423 62.100 0.029 0.000 0.996 139 T CB 1.301 70.203 68.868 0.057 0.000 0.927 139 T HN -0.065 nan 8.240 nan 0.000 0.456 140 L N 5.222 126.462 121.223 0.028 0.000 2.276 140 L HA 0.583 4.927 4.340 0.007 0.000 0.286 140 L C -0.909 175.993 176.870 0.053 0.000 1.061 140 L CA -0.381 54.477 54.840 0.030 0.000 0.807 140 L CB 0.131 42.201 42.059 0.019 0.000 1.177 140 L HN 0.599 nan 8.230 nan 0.000 0.429 141 I N 6.371 126.971 120.570 0.050 0.000 2.378 141 I HA 0.395 4.569 4.170 0.007 0.000 0.291 141 I C -0.697 175.454 176.117 0.056 0.000 0.992 141 I CA -0.545 60.792 61.300 0.062 0.000 1.154 141 I CB 1.484 39.513 38.000 0.049 0.000 1.315 141 I HN 0.382 nan 8.210 nan 0.000 0.448 142 I N 5.467 126.080 120.570 0.072 0.000 2.418 142 I HA 0.307 4.482 4.170 0.007 0.000 0.287 142 I C -0.482 175.681 176.117 0.076 0.000 1.008 142 I CA -0.735 60.609 61.300 0.073 0.000 1.104 142 I CB 1.426 39.479 38.000 0.089 0.000 1.264 142 I HN 0.486 nan 8.210 nan 0.000 0.438 143 N N 7.193 125.931 118.700 0.063 0.000 2.422 143 N HA 0.526 5.271 4.740 0.007 0.000 0.264 143 N C -0.469 175.086 175.510 0.075 0.000 1.063 143 N CA -0.227 52.859 53.050 0.059 0.000 0.959 143 N CB 1.660 40.173 38.487 0.044 0.000 1.087 143 N HN 0.457 nan 8.380 nan 0.000 0.483 144 L N 2.791 124.062 121.223 0.080 0.000 2.322 144 L HA 0.610 4.954 4.340 0.007 0.000 0.269 144 L C -2.079 174.834 176.870 0.071 0.000 1.012 144 L CA -2.156 52.736 54.840 0.086 0.000 0.815 144 L CB 1.633 43.749 42.059 0.095 0.000 1.295 144 L HN 0.200 nan 8.230 nan 0.000 0.438 145 P HA 0.043 nan 4.420 nan 0.000 0.271 145 P C 0.459 177.790 177.300 0.052 0.000 1.233 145 P CA -0.113 63.024 63.100 0.062 0.000 0.789 145 P CB 0.627 32.364 31.700 0.063 0.000 0.951 146 G N 0.092 108.921 108.800 0.047 0.000 2.448 146 G HA2 -0.091 3.873 3.960 0.007 0.000 0.218 146 G HA3 -0.091 3.873 3.960 0.007 0.000 0.218 146 G C 0.452 175.375 174.900 0.038 0.000 1.135 146 G CA 0.420 45.546 45.100 0.043 0.000 0.784 146 G HN 0.646 nan 8.290 nan 0.000 0.543 147 S N -0.355 115.365 115.700 0.034 0.000 2.580 147 S HA 0.245 4.719 4.470 0.007 0.000 0.274 147 S C 1.251 175.863 174.600 0.019 0.000 1.329 147 S CA -0.051 58.165 58.200 0.026 0.000 1.036 147 S CB 2.041 65.255 63.200 0.024 0.000 0.919 147 S HN 0.305 nan 8.310 nan 0.000 0.515 148 K N 1.971 122.378 120.400 0.012 0.000 2.063 148 K HA -0.181 4.143 4.320 0.007 0.000 0.208 148 K C 2.102 178.698 176.600 -0.008 0.000 1.048 148 K CA 1.593 57.880 56.287 -0.001 0.000 0.928 148 K CB -0.281 32.216 32.500 -0.006 0.000 0.713 148 K HN 0.769 nan 8.250 nan 0.000 0.442 149 K N -0.286 120.113 120.400 -0.002 0.000 2.025 149 K HA -0.105 4.219 4.320 0.007 0.000 0.207 149 K C 2.091 178.687 176.600 -0.006 0.000 1.049 149 K CA 1.626 57.910 56.287 -0.005 0.000 0.933 149 K CB -0.359 32.144 32.500 0.005 0.000 0.714 149 K HN 0.315 nan 8.250 nan 0.000 0.438 150 G N 0.486 109.293 108.800 0.012 0.000 2.418 150 G HA2 -0.274 3.690 3.960 0.007 0.000 0.217 150 G HA3 -0.274 3.690 3.960 0.007 0.000 0.217 150 G C 1.578 176.487 174.900 0.015 0.000 1.158 150 G CA 1.185 46.300 45.100 0.025 0.000 0.771 150 G HN 0.517 nan 8.290 nan 0.000 0.545 151 S N -0.101 115.609 115.700 0.017 0.000 2.383 151 S HA -0.129 4.345 4.470 0.007 0.000 0.227 151 S C 2.220 176.827 174.600 0.013 0.000 1.026 151 S CA 1.575 59.791 58.200 0.027 0.000 0.981 151 S CB -0.383 62.833 63.200 0.028 0.000 0.818 151 S HN 0.479 nan 8.310 nan 0.000 0.472 152 Q N 1.149 120.934 119.800 -0.025 0.000 2.084 152 Q HA -0.143 4.201 4.340 0.007 0.000 0.202 152 Q C 2.117 178.073 176.000 -0.072 0.000 0.978 152 Q CA 1.735 57.517 55.803 -0.034 0.000 0.844 152 Q CB -0.151 28.557 28.738 -0.050 0.000 0.898 152 Q HN 0.762 nan 8.270 nan 0.000 0.426 153 E N -0.750 119.346 120.200 -0.174 0.000 2.072 153 E HA -0.174 4.181 4.350 0.007 0.000 0.191 153 E C 2.151 178.227 176.600 -0.874 0.000 0.985 153 E CA 1.191 57.307 56.400 -0.474 0.000 0.801 153 E CB -0.030 29.471 29.700 -0.332 0.000 0.750 153 E HN 0.408 nan 8.360 nan 0.000 0.452 154 C N 0.479 119.556 119.300 -0.371 0.000 2.440 154 C HA -0.099 4.365 4.460 0.007 0.000 0.278 154 C C 2.394 177.355 174.990 -0.049 0.000 1.295 154 C CA 0.195 59.131 59.018 -0.135 0.000 1.738 154 C CB -0.934 26.866 27.740 0.100 0.000 1.987 154 C HN 0.436 nan 8.230 nan 0.000 0.492 155 F N 1.625 121.489 119.950 -0.143 0.000 2.126 155 F HA -0.233 4.298 4.527 0.008 0.000 0.299 155 F C 2.585 178.330 175.800 -0.093 0.000 1.096 155 F CA 2.204 60.158 58.000 -0.077 0.000 1.255 155 F CB -0.591 38.373 39.000 -0.060 0.000 0.997 155 F HN 0.251 nan 8.300 nan 0.000 0.479 156 Q N -0.348 119.382 119.800 -0.117 0.000 2.124 156 Q HA -0.194 4.150 4.340 0.007 0.000 0.202 156 Q C 2.259 178.188 176.000 -0.118 0.000 0.977 156 Q CA 1.997 57.698 55.803 -0.171 0.000 0.850 156 Q CB -0.427 28.219 28.738 -0.154 0.000 0.901 156 Q HN 0.586 nan 8.270 nan 0.000 0.429 157 F N 0.473 120.405 119.950 -0.029 0.000 2.171 157 F HA -0.170 4.361 4.527 0.007 0.000 0.300 157 F C 2.132 177.892 175.800 -0.066 0.000 1.090 157 F CA 0.741 58.721 58.000 -0.032 0.000 1.293 157 F CB -0.092 38.905 39.000 -0.005 0.000 1.013 157 F HN 0.231 nan 8.300 nan 0.000 0.486 158 I N -2.545 118.053 120.570 0.048 0.000 3.645 158 I HA 0.009 4.184 4.170 0.007 0.000 0.300 158 I C 2.034 178.066 176.117 -0.143 0.000 1.260 158 I CA 0.221 61.502 61.300 -0.032 0.000 1.365 158 I CB -0.300 37.684 38.000 -0.027 0.000 1.077 158 I HN 0.039 nan 8.210 nan 0.000 0.439 159 L N 3.109 124.159 121.223 -0.289 0.000 2.051 159 L HA -0.084 4.261 4.340 0.007 0.000 0.214 159 L C -0.487 176.290 176.870 -0.154 0.000 1.076 159 L CA 2.502 57.129 54.840 -0.354 0.000 0.758 159 L CB -1.695 40.095 42.059 -0.447 0.000 0.890 159 L HN 0.181 nan 8.230 nan 0.000 0.433 160 P HA -0.100 nan 4.420 nan 0.000 0.219 160 P C 1.031 178.322 177.300 -0.014 0.000 1.146 160 P CA 1.739 64.819 63.100 -0.034 0.000 0.808 160 P CB -0.128 31.565 31.700 -0.012 0.000 0.779 161 A N -1.750 121.060 122.820 -0.016 0.000 2.267 161 A HA 0.130 4.454 4.320 0.007 0.000 0.213 161 A C 1.928 179.520 177.584 0.014 0.000 1.192 161 A CA 0.088 52.135 52.037 0.017 0.000 0.851 161 A CB -1.020 17.991 19.000 0.019 0.000 0.881 161 A HN 0.069 nan 8.150 nan 0.000 0.494 162 L N -0.053 121.154 121.223 -0.028 0.000 2.017 162 L HA -0.108 4.236 4.340 0.007 0.000 0.208 162 L C -0.496 176.376 176.870 0.003 0.000 1.073 162 L CA 1.534 56.358 54.840 -0.026 0.000 0.745 162 L CB -1.477 40.543 42.059 -0.066 0.000 0.894 162 L HN 0.207 nan 8.230 nan 0.000 0.432 163 P HA -0.201 nan 4.420 nan 0.000 0.215 163 P C 1.338 178.679 177.300 0.068 0.000 1.157 163 P CA 1.550 64.675 63.100 0.041 0.000 0.868 163 P CB -0.028 31.701 31.700 0.049 0.000 0.788 164 H N -0.247 118.817 119.070 -0.009 0.000 2.389 164 H HA 0.028 4.589 4.556 0.007 0.000 0.299 164 H C 1.832 177.156 175.328 -0.007 0.000 1.081 164 H CA 1.579 57.623 56.048 -0.005 0.000 1.345 164 H CB -0.835 28.925 29.762 -0.004 0.000 1.393 164 H HN -0.063 nan 8.280 nan 0.000 0.520 165 A N 0.566 123.333 122.820 -0.089 0.000 1.883 165 A HA -0.149 4.175 4.320 0.007 0.000 0.217 165 A C 2.609 180.123 177.584 -0.117 0.000 1.186 165 A CA 1.802 53.768 52.037 -0.118 0.000 0.624 165 A CB -0.934 18.040 19.000 -0.044 0.000 0.822 165 A HN 0.471 nan 8.150 nan 0.000 0.444 166 I N -0.204 120.322 120.570 -0.073 0.000 2.226 166 I HA -0.254 3.921 4.170 0.007 0.000 0.245 166 I C 1.948 178.008 176.117 -0.095 0.000 1.100 166 I CA 1.553 62.813 61.300 -0.066 0.000 1.374 166 I CB -0.448 37.528 38.000 -0.039 0.000 1.057 166 I HN 0.248 nan 8.210 nan 0.000 0.413 167 D N 0.776 121.118 120.400 -0.097 0.000 2.123 167 D HA -0.158 4.487 4.640 0.007 0.000 0.196 167 D C 2.262 178.490 176.300 -0.119 0.000 0.992 167 D CA 1.295 55.242 54.000 -0.089 0.000 0.833 167 D CB -0.281 40.507 40.800 -0.020 0.000 0.954 167 D HN 0.294 nan 8.370 nan 0.000 0.455 168 L N -0.070 121.033 121.223 -0.201 0.000 2.275 168 L HA -0.073 4.272 4.340 0.007 0.000 0.215 168 L C 2.022 178.833 176.870 -0.098 0.000 1.119 168 L CA 0.475 55.212 54.840 -0.172 0.000 0.790 168 L CB -0.062 41.849 42.059 -0.246 0.000 0.919 168 L HN 0.040 nan 8.230 nan 0.000 0.443 169 L N -1.542 119.627 121.223 -0.090 0.000 2.616 169 L HA 0.078 4.422 4.340 0.007 0.000 0.229 169 L C 2.341 179.176 176.870 -0.058 0.000 1.110 169 L CA -0.013 54.790 54.840 -0.062 0.000 0.884 169 L CB -0.139 41.888 42.059 -0.052 0.000 1.115 169 L HN 0.104 nan 8.230 nan 0.000 0.481 170 R N 0.390 120.843 120.500 -0.079 0.000 2.127 170 R HA -0.140 4.204 4.340 0.007 0.000 0.238 170 R C 0.670 176.939 176.300 -0.051 0.000 1.134 170 R CA 1.248 57.288 56.100 -0.099 0.000 0.975 170 R CB -0.086 30.103 30.300 -0.184 0.000 0.865 170 R HN 0.288 nan 8.270 nan 0.000 0.447 171 D N -0.078 120.307 120.400 -0.025 0.000 2.342 171 D HA 0.140 4.784 4.640 0.007 0.000 0.221 171 D C -0.065 176.232 176.300 -0.004 0.000 1.101 171 D CA 0.049 54.048 54.000 -0.002 0.000 0.837 171 D CB 0.300 41.107 40.800 0.012 0.000 0.938 171 D HN 0.171 nan 8.370 nan 0.000 0.508 172 A N 0.848 123.660 122.820 -0.012 0.000 2.466 172 A HA 0.184 4.508 4.320 0.007 0.000 0.238 172 A C 0.416 177.999 177.584 -0.002 0.000 1.074 172 A CA -0.054 51.978 52.037 -0.008 0.000 0.774 172 A CB 0.364 19.357 19.000 -0.011 0.000 1.015 172 A HN 0.036 nan 8.150 nan 0.000 0.498 173 I N 1.510 122.080 120.570 0.000 0.000 2.472 173 I HA 0.178 4.352 4.170 0.007 0.000 0.290 173 I C 0.168 176.289 176.117 0.006 0.000 1.016 173 I CA -0.314 60.988 61.300 0.004 0.000 1.348 173 I CB 1.208 39.208 38.000 0.001 0.000 1.417 173 I HN 0.259 nan 8.210 nan 0.000 0.521 174 V N 7.729 127.650 119.914 0.011 0.000 2.353 174 V HA 0.140 4.264 4.120 0.007 0.000 0.264 174 V C 1.462 177.565 176.094 0.014 0.000 1.049 174 V CA -0.466 61.844 62.300 0.016 0.000 0.896 174 V CB 0.453 32.291 31.823 0.024 0.000 1.025 174 V HN 0.723 nan 8.190 nan 0.000 0.475 175 K N 3.218 123.624 120.400 0.010 0.000 2.032 175 K HA -0.170 4.154 4.320 0.007 0.000 0.209 175 K C 1.892 178.495 176.600 0.005 0.000 1.048 175 K CA 1.725 58.013 56.287 0.002 0.000 0.927 175 K CB -0.235 32.264 32.500 -0.001 0.000 0.712 175 K HN 0.748 nan 8.250 nan 0.000 0.441 176 V N -0.544 119.382 119.914 0.020 0.000 2.759 176 V HA -0.124 4.000 4.120 0.007 0.000 0.256 176 V C 1.703 177.834 176.094 0.062 0.000 1.080 176 V CA 1.356 63.678 62.300 0.038 0.000 1.101 176 V CB -0.313 31.539 31.823 0.047 0.000 0.698 176 V HN 0.097 nan 8.190 nan 0.000 0.477 177 K N 0.671 121.100 120.400 0.049 0.000 2.166 177 K HA 0.054 4.379 4.320 0.007 0.000 0.201 177 K C 2.129 178.755 176.600 0.045 0.000 1.052 177 K CA 1.382 57.706 56.287 0.061 0.000 0.969 177 K CB -0.331 32.197 32.500 0.047 0.000 0.761 177 K HN 0.702 nan 8.250 nan 0.000 0.459 178 E N 1.427 121.636 120.200 0.014 0.000 2.153 178 E HA -0.135 4.220 4.350 0.007 0.000 0.194 178 E C 1.690 178.264 176.600 -0.042 0.000 0.988 178 E CA 1.148 57.545 56.400 -0.005 0.000 0.811 178 E CB 0.167 29.861 29.700 -0.010 0.000 0.746 178 E HN 0.081 nan 8.360 nan 0.000 0.466 179 V N -1.355 118.502 119.914 -0.095 0.000 2.720 179 V HA -0.125 3.999 4.120 0.007 0.000 0.256 179 V C 1.087 176.942 176.094 -0.398 0.000 1.082 179 V CA 1.504 63.660 62.300 -0.240 0.000 1.101 179 V CB -0.495 31.141 31.823 -0.312 0.000 0.693 179 V HN 0.276 nan 8.190 nan 0.000 0.479 180 H N 0.260 119.334 119.070 0.005 0.000 2.502 180 H HA 0.534 5.094 4.556 0.008 0.000 0.268 180 H C -0.527 174.805 175.328 0.006 0.000 1.177 180 H CA -0.123 55.928 56.048 0.005 0.000 0.961 180 H CB 0.366 30.132 29.762 0.006 0.000 1.737 180 H HN 0.568 nan 8.280 nan 0.000 0.569 181 D N 0.000 120.431 120.400 0.052 0.000 6.856 181 D HA 0.000 4.644 4.640 0.007 0.000 0.175 181 D CA 0.000 54.024 54.000 0.040 0.000 0.868 181 D CB 0.000 40.817 40.800 0.029 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683