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 3edq_1_C DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 0.000 176.267 176.300 -0.055 0.000 2.045 34 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 34 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 35 N N -0.489 118.180 118.700 -0.053 0.000 2.280 35 N HA 0.072 4.813 4.740 0.001 0.000 0.192 35 N C -0.232 175.211 175.510 -0.113 0.000 1.109 35 N CA 0.139 53.143 53.050 -0.077 0.000 0.855 35 N CB 0.814 39.272 38.487 -0.048 0.000 0.974 35 N HN 0.066 nan 8.380 nan 0.000 0.482 36 S N 0.220 115.865 115.700 -0.091 0.000 2.513 36 S HA 0.386 4.857 4.470 0.001 0.000 0.299 36 S C -0.670 173.895 174.600 -0.058 0.000 1.087 36 S CA -0.659 57.495 58.200 -0.077 0.000 1.012 36 S CB 1.310 64.516 63.200 0.009 0.000 1.044 36 S HN 0.050 nan 8.310 nan 0.000 0.485 37 Y N 2.306 122.642 120.300 0.061 0.000 2.712 37 Y HA 0.018 4.569 4.550 0.002 0.000 0.333 37 Y C 1.121 177.075 175.900 0.090 0.000 1.225 37 Y CA 0.254 58.403 58.100 0.082 0.000 1.499 37 Y CB 0.348 38.863 38.460 0.091 0.000 1.288 37 Y HN 0.518 nan 8.280 nan 0.000 0.575 38 K N 4.110 124.682 120.400 0.288 0.000 2.395 38 K HA 0.021 4.342 4.320 0.001 0.000 0.283 38 K C -0.083 176.680 176.600 0.272 0.000 1.068 38 K CA 0.071 56.482 56.287 0.207 0.000 1.039 38 K CB 0.093 32.691 32.500 0.164 0.000 0.924 38 K HN 0.660 nan 8.250 nan 0.000 0.468 39 M N 3.540 123.249 119.600 0.182 0.000 2.496 39 M HA 0.026 4.507 4.480 0.001 0.000 0.330 39 M C -0.204 176.170 176.300 0.122 0.000 1.133 39 M CA 0.036 55.443 55.300 0.178 0.000 0.964 39 M CB 0.325 33.004 32.600 0.132 0.000 1.401 39 M HN 0.551 nan 8.290 nan 0.000 0.520 40 D N -0.771 119.667 120.400 0.064 0.000 2.525 40 D HA 0.045 4.686 4.640 0.001 0.000 0.229 40 D C -0.005 176.269 176.300 -0.042 0.000 1.202 40 D CA -0.351 53.649 54.000 0.000 0.000 0.828 40 D CB -0.519 40.257 40.800 -0.039 0.000 1.008 40 D HN 0.086 nan 8.370 nan 0.000 0.493 41 Y N 0.947 121.251 120.300 0.007 0.000 2.546 41 Y HA 0.106 4.657 4.550 0.001 0.000 0.351 41 Y C -0.713 175.181 175.900 -0.010 0.000 1.266 41 Y CA -1.294 56.809 58.100 0.005 0.000 1.487 41 Y CB -0.146 38.321 38.460 0.012 0.000 1.365 41 Y HN -0.098 nan 8.280 nan 0.000 0.642 42 P HA -0.158 nan 4.420 nan 0.000 0.217 42 P C -0.716 176.614 177.300 0.050 0.000 1.148 42 P CA 1.624 64.769 63.100 0.075 0.000 0.828 42 P CB 0.280 32.021 31.700 0.067 0.000 0.783 43 E N -1.862 118.375 120.200 0.061 0.000 2.222 43 E HA 0.253 4.603 4.350 0.001 0.000 0.267 43 E C 0.798 177.362 176.600 -0.059 0.000 0.884 43 E CA -0.739 55.656 56.400 -0.009 0.000 0.764 43 E CB 1.292 30.985 29.700 -0.010 0.000 1.169 43 E HN -0.193 nan 8.360 nan 0.000 0.413 44 M N 0.968 120.450 119.600 -0.196 0.000 2.175 44 M HA 0.067 4.548 4.480 0.001 0.000 0.264 44 M C 0.913 176.974 176.300 -0.398 0.000 1.063 44 M CA 1.409 56.469 55.300 -0.400 0.000 1.119 44 M CB -0.837 31.263 32.600 -0.833 0.000 1.377 44 M HN 0.825 nan 8.290 nan 0.000 0.415 45 G N -0.577 108.053 108.800 -0.284 0.000 2.359 45 G HA2 0.088 4.049 3.960 0.001 0.000 0.303 45 G HA3 0.088 4.049 3.960 0.001 0.000 0.303 45 G C -1.326 173.662 174.900 0.145 0.000 1.293 45 G CA -1.032 44.068 45.100 0.001 0.000 0.964 45 G HN 0.196 nan 8.290 nan 0.000 0.531 46 L N -0.544 120.829 121.223 0.250 0.000 2.375 46 L HA 0.598 4.939 4.340 0.001 0.000 0.271 46 L C 0.383 177.260 176.870 0.011 0.000 1.107 46 L CA -0.631 54.325 54.840 0.192 0.000 0.806 46 L CB 1.566 43.803 42.059 0.297 0.000 1.146 46 L HN 0.728 nan 8.230 nan 0.000 0.447 47 C N 5.134 124.370 119.300 -0.107 0.000 2.407 47 C HA 0.494 4.955 4.460 0.001 0.000 0.328 47 C C -0.256 174.538 174.990 -0.328 0.000 1.137 47 C CA -0.700 58.054 59.018 -0.441 0.000 1.390 47 C CB -0.329 27.071 27.740 -0.566 0.000 1.989 47 C HN 0.524 nan 8.230 nan 0.000 0.432 48 I N 7.236 127.572 120.570 -0.390 0.000 2.315 48 I HA 0.385 4.555 4.170 0.001 0.000 0.291 48 I C 0.187 176.172 176.117 -0.220 0.000 1.006 48 I CA -0.510 60.674 61.300 -0.194 0.000 1.265 48 I CB 0.998 38.966 38.000 -0.055 0.000 1.387 48 I HN 0.563 nan 8.210 nan 0.000 0.475 49 I N 7.301 127.785 120.570 -0.143 0.000 2.355 49 I HA 0.384 4.554 4.170 0.001 0.000 0.288 49 I C -0.010 176.075 176.117 -0.053 0.000 0.999 49 I CA -0.335 60.893 61.300 -0.120 0.000 1.163 49 I CB 1.381 39.317 38.000 -0.108 0.000 1.316 49 I HN 0.319 nan 8.210 nan 0.000 0.454 50 I N 5.799 126.351 120.570 -0.029 0.000 2.330 50 I HA 0.223 4.394 4.170 0.001 0.000 0.286 50 I C -0.251 175.871 176.117 0.009 0.000 1.025 50 I CA -0.339 60.964 61.300 0.005 0.000 1.197 50 I CB 1.024 39.048 38.000 0.041 0.000 1.358 50 I HN 0.525 nan 8.210 nan 0.000 0.467 51 N N 5.876 124.574 118.700 -0.004 0.000 2.558 51 N HA 0.253 4.994 4.740 0.001 0.000 0.242 51 N C -1.083 174.410 175.510 -0.029 0.000 0.979 51 N CA -0.438 52.608 53.050 -0.008 0.000 0.931 51 N CB 0.551 39.028 38.487 -0.016 0.000 1.122 51 N HN 0.346 nan 8.380 nan 0.000 0.508 52 N N 2.435 121.124 118.700 -0.017 0.000 2.469 52 N HA 0.195 4.935 4.740 0.001 0.000 0.253 52 N C 0.358 175.792 175.510 -0.128 0.000 0.970 52 N CA -0.218 52.754 53.050 -0.130 0.000 0.940 52 N CB 1.843 40.286 38.487 -0.074 0.000 1.128 52 N HN 0.608 nan 8.380 nan 0.000 0.503 53 K N 1.538 121.806 120.400 -0.220 0.000 2.367 53 K HA 0.244 4.565 4.320 0.001 0.000 0.198 53 K C -0.480 176.077 176.600 -0.072 0.000 1.132 53 K CA 0.258 56.506 56.287 -0.066 0.000 0.941 53 K CB 0.479 32.953 32.500 -0.043 0.000 1.052 53 K HN 0.364 nan 8.250 nan 0.000 0.507 54 N N 0.787 119.311 118.700 -0.294 0.000 2.392 54 N HA 0.232 4.973 4.740 0.001 0.000 0.283 54 N C -1.390 173.880 175.510 -0.400 0.000 1.003 54 N CA -0.266 52.684 53.050 -0.167 0.000 0.892 54 N CB 1.285 39.719 38.487 -0.088 0.000 1.193 54 N HN -0.071 nan 8.380 nan 0.000 0.487 55 F N 0.272 120.271 119.950 0.082 0.000 2.492 55 F HA 0.192 4.720 4.527 0.001 0.000 0.327 55 F C 1.087 176.980 175.800 0.155 0.000 1.079 55 F CA -0.894 57.179 58.000 0.121 0.000 0.967 55 F CB 0.746 39.824 39.000 0.130 0.000 1.169 55 F HN 0.396 nan 8.300 nan 0.000 0.472 56 H N 2.723 121.917 119.070 0.206 0.000 3.115 56 H HA -0.004 4.553 4.556 0.001 0.000 0.324 56 H C 0.999 176.404 175.328 0.128 0.000 1.007 56 H CA 0.224 56.350 56.048 0.130 0.000 1.385 56 H CB 0.796 30.628 29.762 0.116 0.000 1.351 56 H HN 0.399 nan 8.280 nan 0.000 0.592 57 K N 3.039 123.751 120.400 0.519 0.000 2.211 57 K HA -0.150 4.171 4.320 0.001 0.000 0.204 57 K C 2.184 178.741 176.600 -0.071 0.000 1.047 57 K CA 1.185 57.582 56.287 0.184 0.000 0.935 57 K CB -0.521 32.088 32.500 0.182 0.000 0.728 57 K HN 0.759 nan 8.250 nan 0.000 0.452 58 S N 0.202 115.562 115.700 -0.566 0.000 2.427 58 S HA -0.291 4.180 4.470 0.001 0.000 0.231 58 S C 2.173 176.656 174.600 -0.194 0.000 1.045 58 S CA 2.910 60.775 58.200 -0.559 0.000 1.154 58 S CB -1.577 61.050 63.200 -0.956 0.000 1.093 58 S HN 0.510 nan 8.310 nan 0.000 0.422 59 T N -0.826 113.682 114.554 -0.077 0.000 2.680 59 T HA 0.017 4.368 4.350 0.001 0.000 0.268 59 T C 1.982 176.651 174.700 -0.051 0.000 1.033 59 T CA 2.517 64.628 62.100 0.018 0.000 1.152 59 T CB -1.733 67.222 68.868 0.146 0.000 0.859 59 T HN 1.900 nan 8.240 nan 0.000 0.452 60 G N 0.633 109.408 108.800 -0.042 0.000 2.176 60 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 60 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 60 G C -0.007 174.819 174.900 -0.124 0.000 0.979 60 G CA 0.241 45.298 45.100 -0.072 0.000 0.641 60 G HN 0.669 nan 8.290 nan 0.000 0.530 61 M N 1.717 121.223 119.600 -0.157 0.000 2.235 61 M HA 0.534 5.015 4.480 0.001 0.000 0.351 61 M C 1.039 177.329 176.300 -0.017 0.000 1.178 61 M CA 0.432 55.559 55.300 -0.289 0.000 1.143 61 M CB 1.366 33.593 32.600 -0.620 0.000 1.530 61 M HN 0.390 nan 8.290 nan 0.000 0.461 62 T N 0.153 114.726 114.554 0.032 0.000 2.922 62 T HA 0.404 4.755 4.350 0.001 0.000 0.285 62 T C 0.305 175.144 174.700 0.232 0.000 1.005 62 T CA -0.954 61.222 62.100 0.127 0.000 1.061 62 T CB 1.105 70.010 68.868 0.062 0.000 1.007 62 T HN 0.670 nan 8.240 nan 0.000 0.502 63 S N 1.521 117.336 115.700 0.191 0.000 2.642 63 S HA 0.017 4.488 4.470 0.001 0.000 0.308 63 S C 0.476 175.144 174.600 0.113 0.000 1.255 63 S CA -0.100 58.203 58.200 0.172 0.000 1.057 63 S CB -0.279 62.982 63.200 0.102 0.000 0.785 63 S HN 0.695 nan 8.310 nan 0.000 0.500 64 R N 3.788 124.345 120.500 0.095 0.000 3.436 64 R HA 0.190 4.531 4.340 0.001 0.000 0.247 64 R C -0.069 176.241 176.300 0.016 0.000 1.434 64 R CA -0.253 55.853 56.100 0.011 0.000 1.543 64 R CB 0.394 30.668 30.300 -0.043 0.000 1.289 64 R HN 0.477 nan 8.270 nan 0.000 0.664 65 S N 0.440 116.153 115.700 0.021 0.000 2.552 65 S HA 0.207 4.677 4.470 0.001 0.000 0.289 65 S C 1.458 176.063 174.600 0.008 0.000 1.304 65 S CA 0.781 58.990 58.200 0.016 0.000 1.063 65 S CB 1.167 64.377 63.200 0.017 0.000 0.848 65 S HN 0.898 nan 8.310 nan 0.000 0.499 66 G N 2.119 110.923 108.800 0.006 0.000 2.234 66 G HA2 -0.309 3.652 3.960 0.001 0.000 0.235 66 G HA3 -0.309 3.652 3.960 0.001 0.000 0.235 66 G C 0.989 175.891 174.900 0.003 0.000 0.997 66 G CA 0.532 45.635 45.100 0.004 0.000 0.623 66 G HN 0.717 nan 8.290 nan 0.000 0.514 67 T N 0.299 114.855 114.554 0.002 0.000 2.915 67 T HA 0.010 4.360 4.350 0.001 0.000 0.269 67 T C 1.923 176.623 174.700 0.001 0.000 1.071 67 T CA 2.106 64.207 62.100 0.002 0.000 1.132 67 T CB -0.327 68.543 68.868 0.003 0.000 0.878 67 T HN 0.335 nan 8.240 nan 0.000 0.479 68 D N 0.554 120.954 120.400 -0.001 0.000 2.219 68 D HA -0.025 4.616 4.640 0.001 0.000 0.205 68 D C 2.160 178.460 176.300 0.001 0.000 0.970 68 D CA 0.585 54.584 54.000 -0.002 0.000 0.851 68 D CB -0.305 40.493 40.800 -0.003 0.000 0.943 68 D HN 0.318 nan 8.370 nan 0.000 0.488 69 V N 1.276 121.191 119.914 0.002 0.000 2.295 69 V HA -0.216 3.905 4.120 0.001 0.000 0.246 69 V C 1.887 177.985 176.094 0.006 0.000 1.049 69 V CA 1.656 63.958 62.300 0.004 0.000 1.024 69 V CB -0.392 31.433 31.823 0.003 0.000 0.648 69 V HN 0.052 nan 8.190 nan 0.000 0.447 70 D N 0.490 120.894 120.400 0.006 0.000 2.104 70 D HA -0.136 4.504 4.640 0.001 0.000 0.194 70 D C 2.238 178.545 176.300 0.011 0.000 0.994 70 D CA 1.745 55.751 54.000 0.010 0.000 0.830 70 D CB -0.412 40.394 40.800 0.009 0.000 0.959 70 D HN 0.419 nan 8.370 nan 0.000 0.452 71 A N 0.796 123.619 122.820 0.005 0.000 1.902 71 A HA -0.067 4.254 4.320 0.001 0.000 0.217 71 A C 2.283 179.872 177.584 0.008 0.000 1.181 71 A CA 2.371 54.409 52.037 0.001 0.000 0.623 71 A CB -0.737 18.259 19.000 -0.006 0.000 0.818 71 A HN 0.246 nan 8.150 nan 0.000 0.443 72 A N -0.168 122.657 122.820 0.009 0.000 1.929 72 A HA -0.154 4.167 4.320 0.001 0.000 0.216 72 A C 2.004 179.599 177.584 0.019 0.000 1.176 72 A CA 1.846 53.890 52.037 0.011 0.000 0.628 72 A CB -0.602 18.402 19.000 0.007 0.000 0.816 72 A HN 0.544 nan 8.150 nan 0.000 0.444 73 N N 0.244 118.955 118.700 0.018 0.000 2.142 73 N HA -0.072 4.668 4.740 0.001 0.000 0.186 73 N C 1.556 177.090 175.510 0.040 0.000 1.023 73 N CA 1.419 54.481 53.050 0.019 0.000 0.852 73 N CB -0.428 38.067 38.487 0.013 0.000 0.998 73 N HN 0.472 nan 8.380 nan 0.000 0.424 74 L N 0.362 121.623 121.223 0.063 0.000 2.056 74 L HA -0.071 4.269 4.340 0.001 0.000 0.207 74 L C 2.666 179.639 176.870 0.170 0.000 1.078 74 L CA 1.016 55.943 54.840 0.144 0.000 0.749 74 L CB -0.396 41.723 42.059 0.099 0.000 0.901 74 L HN 0.199 nan 8.230 nan 0.000 0.433 75 R N 0.290 120.839 120.500 0.083 0.000 2.091 75 R HA -0.253 4.087 4.340 0.001 0.000 0.238 75 R C 2.219 178.571 176.300 0.086 0.000 1.136 75 R CA 2.012 58.156 56.100 0.073 0.000 0.959 75 R CB -0.075 30.246 30.300 0.034 0.000 0.856 75 R HN 0.247 nan 8.270 nan 0.000 0.437 76 E N -0.270 119.964 120.200 0.056 0.000 2.072 76 E HA -0.090 4.261 4.350 0.001 0.000 0.190 76 E C 1.646 178.258 176.600 0.020 0.000 0.982 76 E CA 2.051 58.472 56.400 0.035 0.000 0.803 76 E CB -0.196 29.513 29.700 0.016 0.000 0.755 76 E HN 0.288 nan 8.360 nan 0.000 0.453 77 T N -0.109 114.445 114.554 0.000 0.000 2.708 77 T HA -0.127 4.224 4.350 0.001 0.000 0.266 77 T C 1.386 175.980 174.700 -0.177 0.000 1.037 77 T CA 1.588 63.618 62.100 -0.116 0.000 1.146 77 T CB -0.469 68.286 68.868 -0.189 0.000 0.865 77 T HN 0.164 nan 8.240 nan 0.000 0.435 78 F N 0.938 120.863 119.950 -0.041 0.000 2.367 78 F HA 0.179 4.707 4.527 0.001 0.000 0.298 78 F C 2.512 178.359 175.800 0.079 0.000 1.094 78 F CA 0.346 58.330 58.000 -0.027 0.000 1.409 78 F CB -0.236 38.667 39.000 -0.161 0.000 1.064 78 F HN -0.039 nan 8.300 nan 0.000 0.528 79 R N 0.696 121.306 120.500 0.183 0.000 2.091 79 R HA -0.217 4.124 4.340 0.001 0.000 0.238 79 R C 1.721 178.075 176.300 0.089 0.000 1.136 79 R CA 2.055 58.230 56.100 0.125 0.000 0.959 79 R CB -0.473 29.873 30.300 0.077 0.000 0.856 79 R HN 0.198 nan 8.270 nan 0.000 0.437 80 N N -0.079 118.649 118.700 0.047 0.000 2.381 80 N HA -0.039 4.702 4.740 0.001 0.000 0.182 80 N C 1.184 176.711 175.510 0.029 0.000 1.025 80 N CA 0.643 53.705 53.050 0.019 0.000 0.888 80 N CB 0.128 38.606 38.487 -0.016 0.000 0.965 80 N HN 0.233 nan 8.380 nan 0.000 0.438 81 L N 0.087 121.350 121.223 0.066 0.000 2.591 81 L HA 0.131 4.472 4.340 0.001 0.000 0.228 81 L C 0.197 177.164 176.870 0.163 0.000 1.133 81 L CA 0.146 55.063 54.840 0.130 0.000 0.880 81 L CB 0.014 42.175 42.059 0.170 0.000 1.033 81 L HN 0.057 nan 8.230 nan 0.000 0.450 82 K N -1.666 118.810 120.400 0.128 0.000 3.338 82 K HA -0.193 4.128 4.320 0.001 0.000 0.292 82 K C -0.779 175.804 176.600 -0.029 0.000 1.268 82 K CA 0.692 57.001 56.287 0.036 0.000 0.853 82 K CB -2.606 29.877 32.500 -0.029 0.000 1.342 82 K HN 0.196 nan 8.250 nan 0.000 0.501 83 Y N 1.406 121.752 120.300 0.077 0.000 2.304 83 Y HA 0.175 4.726 4.550 0.001 0.000 0.327 83 Y C 1.325 177.249 175.900 0.040 0.000 1.209 83 Y CA -0.395 57.746 58.100 0.068 0.000 1.299 83 Y CB 0.767 39.294 38.460 0.111 0.000 1.249 83 Y HN 0.077 nan 8.280 nan 0.000 0.519 84 E N 2.810 123.096 120.200 0.144 0.000 2.029 84 E HA 0.273 4.624 4.350 0.001 0.000 0.276 84 E C -1.354 175.299 176.600 0.089 0.000 1.163 84 E CA -0.304 56.151 56.400 0.091 0.000 0.909 84 E CB 0.211 29.945 29.700 0.058 0.000 1.046 84 E HN 0.399 nan 8.360 nan 0.000 0.406 85 V N 5.710 125.668 119.914 0.073 0.000 2.546 85 V HA 0.302 4.423 4.120 0.001 0.000 0.284 85 V C 0.336 176.435 176.094 0.008 0.000 1.050 85 V CA -0.313 62.001 62.300 0.024 0.000 0.981 85 V CB 1.228 33.072 31.823 0.034 0.000 0.990 85 V HN 0.656 nan 8.190 nan 0.000 0.474 86 R N 3.552 124.043 120.500 -0.016 0.000 2.388 86 R HA 0.420 4.761 4.340 0.001 0.000 0.314 86 R C -1.025 175.261 176.300 -0.023 0.000 0.959 86 R CA -0.595 55.501 56.100 -0.007 0.000 0.851 86 R CB 1.248 31.554 30.300 0.010 0.000 1.168 86 R HN 0.663 nan 8.270 nan 0.000 0.472 87 N N 2.457 121.147 118.700 -0.016 0.000 2.426 87 N HA 0.199 4.940 4.740 0.001 0.000 0.275 87 N C -0.944 174.559 175.510 -0.013 0.000 1.019 87 N CA -0.355 52.683 53.050 -0.020 0.000 0.941 87 N CB 0.999 39.477 38.487 -0.015 0.000 1.123 87 N HN 0.122 nan 8.380 nan 0.000 0.486 88 K N 1.819 122.211 120.400 -0.013 0.000 2.324 88 K HA 0.415 4.735 4.320 0.001 0.000 0.253 88 K C -1.015 175.576 176.600 -0.016 0.000 0.932 88 K CA -0.677 55.605 56.287 -0.009 0.000 0.799 88 K CB 1.816 34.318 32.500 0.002 0.000 1.154 88 K HN 0.552 nan 8.250 nan 0.000 0.425 89 N N 1.453 120.140 118.700 -0.023 0.000 2.321 89 N HA 0.192 4.933 4.740 0.001 0.000 0.299 89 N C -1.419 174.058 175.510 -0.055 0.000 1.048 89 N CA -0.635 52.392 53.050 -0.038 0.000 0.836 89 N CB 1.025 39.490 38.487 -0.037 0.000 1.269 89 N HN 0.416 nan 8.380 nan 0.000 0.486 90 D N 1.110 121.457 120.400 -0.088 0.000 2.812 90 D HA -0.154 4.487 4.640 0.001 0.000 0.237 90 D C -1.173 175.070 176.300 -0.095 0.000 1.162 90 D CA 0.628 54.543 54.000 -0.140 0.000 0.740 90 D CB -0.507 40.207 40.800 -0.144 0.000 1.000 90 D HN 0.257 nan 8.370 nan 0.000 0.416 91 L N 0.987 122.174 121.223 -0.060 0.000 2.292 91 L HA 0.309 4.650 4.340 0.001 0.000 0.284 91 L C 1.557 178.430 176.870 0.005 0.000 1.065 91 L CA -0.218 54.612 54.840 -0.016 0.000 0.806 91 L CB 1.259 43.325 42.059 0.013 0.000 1.175 91 L HN 0.243 nan 8.230 nan 0.000 0.431 92 T N 0.781 115.345 114.554 0.016 0.000 2.734 92 T HA 0.106 4.457 4.350 0.001 0.000 0.314 92 T C 1.456 176.198 174.700 0.069 0.000 1.057 92 T CA -0.180 61.950 62.100 0.049 0.000 1.047 92 T CB 0.397 69.291 68.868 0.044 0.000 0.991 92 T HN 0.724 nan 8.240 nan 0.000 0.540 93 R N 0.780 121.331 120.500 0.085 0.000 2.120 93 R HA -0.128 4.213 4.340 0.001 0.000 0.234 93 R C 1.519 177.857 176.300 0.063 0.000 1.123 93 R CA 1.675 57.819 56.100 0.073 0.000 0.975 93 R CB -0.661 29.669 30.300 0.051 0.000 0.866 93 R HN 0.731 nan 8.270 nan 0.000 0.446 94 E N 1.518 121.751 120.200 0.055 0.000 2.072 94 E HA -0.121 4.229 4.350 0.001 0.000 0.191 94 E C 1.876 178.503 176.600 0.045 0.000 0.985 94 E CA 1.588 58.017 56.400 0.049 0.000 0.801 94 E CB -0.065 29.658 29.700 0.038 0.000 0.750 94 E HN 0.564 nan 8.360 nan 0.000 0.452 95 E N 0.274 120.498 120.200 0.039 0.000 2.150 95 E HA -0.131 4.219 4.350 0.001 0.000 0.193 95 E C 2.040 178.667 176.600 0.046 0.000 0.985 95 E CA 0.729 57.148 56.400 0.031 0.000 0.814 95 E CB -0.131 29.582 29.700 0.021 0.000 0.752 95 E HN 0.275 nan 8.360 nan 0.000 0.466 96 I N 0.631 121.241 120.570 0.066 0.000 2.179 96 I HA -0.262 3.909 4.170 0.001 0.000 0.242 96 I C 2.329 178.516 176.117 0.117 0.000 1.088 96 I CA 0.846 62.202 61.300 0.095 0.000 1.357 96 I CB -0.211 37.854 38.000 0.109 0.000 1.051 96 I HN -0.012 nan 8.210 nan 0.000 0.409 97 V N 0.545 120.532 119.914 0.122 0.000 2.295 97 V HA -0.228 3.893 4.120 0.001 0.000 0.246 97 V C 2.487 178.613 176.094 0.053 0.000 1.049 97 V CA 1.702 64.109 62.300 0.179 0.000 1.024 97 V CB -0.617 31.316 31.823 0.185 0.000 0.648 97 V HN 0.387 nan 8.190 nan 0.000 0.447 98 E N -0.063 120.146 120.200 0.016 0.000 2.106 98 E HA -0.179 4.171 4.350 0.001 0.000 0.192 98 E C 2.042 178.593 176.600 -0.081 0.000 0.984 98 E CA 0.985 57.352 56.400 -0.054 0.000 0.806 98 E CB -0.545 29.141 29.700 -0.023 0.000 0.750 98 E HN 0.523 nan 8.360 nan 0.000 0.458 99 L N 0.093 121.305 121.223 -0.019 0.000 2.046 99 L HA -0.116 4.224 4.340 0.001 0.000 0.208 99 L C 2.074 178.940 176.870 -0.006 0.000 1.077 99 L CA 1.527 56.367 54.840 0.000 0.000 0.747 99 L CB -0.257 41.831 42.059 0.047 0.000 0.896 99 L HN 0.018 nan 8.230 nan 0.000 0.432 100 M N -0.676 118.934 119.600 0.017 0.000 2.200 100 M HA -0.091 4.389 4.480 0.001 0.000 0.265 100 M C 2.390 178.477 176.300 -0.354 0.000 1.066 100 M CA 1.357 56.723 55.300 0.110 0.000 1.127 100 M CB -1.216 31.610 32.600 0.378 0.000 1.379 100 M HN 0.379 nan 8.290 nan 0.000 0.420 101 R N 0.689 120.669 120.500 -0.866 0.000 2.083 101 R HA -0.190 4.151 4.340 0.001 0.000 0.237 101 R C 1.483 177.433 176.300 -0.584 0.000 1.137 101 R CA 2.049 57.362 56.100 -1.312 0.000 0.951 101 R CB -0.153 29.492 30.300 -1.091 0.000 0.851 101 R HN 0.218 nan 8.270 nan 0.000 0.434 102 D N 0.051 120.254 120.400 -0.328 0.000 2.097 102 D HA -0.123 4.518 4.640 0.001 0.000 0.195 102 D C 2.001 178.226 176.300 -0.125 0.000 0.989 102 D CA 1.268 55.158 54.000 -0.182 0.000 0.827 102 D CB -0.245 40.492 40.800 -0.106 0.000 0.966 102 D HN 0.099 nan 8.370 nan 0.000 0.456 103 V N 1.335 121.215 119.914 -0.056 0.000 2.392 103 V HA -0.235 3.886 4.120 0.001 0.000 0.249 103 V C 2.531 178.658 176.094 0.055 0.000 1.059 103 V CA 1.992 64.336 62.300 0.072 0.000 1.051 103 V CB -0.692 31.276 31.823 0.243 0.000 0.658 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 S N -0.139 115.414 115.700 -0.246 0.000 2.447 104 S HA -0.145 4.326 4.470 0.001 0.000 0.233 104 S C 1.679 176.149 174.600 -0.218 0.000 1.006 104 S CA 1.025 58.917 58.200 -0.514 0.000 0.957 104 S CB -0.345 62.209 63.200 -1.077 0.000 0.773 104 S HN 0.673 nan 8.310 nan 0.000 0.507 105 K N 0.996 121.301 120.400 -0.160 0.000 2.404 105 K HA 0.243 4.564 4.320 0.001 0.000 0.194 105 K C 0.341 176.908 176.600 -0.055 0.000 1.023 105 K CA -0.018 56.211 56.287 -0.097 0.000 1.094 105 K CB 0.266 32.698 32.500 -0.115 0.000 0.841 105 K HN 0.572 nan 8.250 nan 0.000 0.523 106 E N 1.373 121.545 120.200 -0.047 0.000 2.391 106 E HA -0.033 4.317 4.350 0.001 0.000 0.255 106 E C -0.448 176.075 176.600 -0.128 0.000 1.187 106 E CA -0.145 56.177 56.400 -0.131 0.000 0.941 106 E CB 0.441 29.989 29.700 -0.254 0.000 1.010 106 E HN -0.044 nan 8.360 nan 0.000 0.458 107 D N 0.482 120.778 120.400 -0.173 0.000 2.396 107 D HA 0.042 4.683 4.640 0.001 0.000 0.225 107 D C -0.194 175.992 176.300 -0.190 0.000 1.121 107 D CA -0.132 53.809 54.000 -0.099 0.000 0.853 107 D CB 0.233 40.999 40.800 -0.057 0.000 1.043 107 D HN 0.414 nan 8.370 nan 0.000 0.500 108 H N 2.318 121.371 119.070 -0.029 0.000 2.538 108 H HA 0.101 4.658 4.556 0.002 0.000 0.286 108 H C 1.275 176.556 175.328 -0.078 0.000 1.035 108 H CA -0.115 55.908 56.048 -0.040 0.000 1.169 108 H CB 0.510 30.249 29.762 -0.038 0.000 1.417 108 H HN 0.302 nan 8.280 nan 0.000 0.567 109 S N 0.789 116.507 115.700 0.031 0.000 2.383 109 S HA -0.092 4.379 4.470 0.001 0.000 0.229 109 S C 1.802 176.414 174.600 0.019 0.000 1.030 109 S CA 1.076 59.288 58.200 0.020 0.000 1.002 109 S CB 0.085 63.314 63.200 0.048 0.000 0.829 109 S HN 0.441 nan 8.310 nan 0.000 0.467 110 K N 0.785 121.204 120.400 0.031 0.000 2.410 110 K HA 0.189 4.509 4.320 0.001 0.000 0.200 110 K C -0.013 176.611 176.600 0.040 0.000 1.023 110 K CA 0.054 56.403 56.287 0.103 0.000 1.149 110 K CB 0.340 32.890 32.500 0.083 0.000 0.859 110 K HN 0.254 nan 8.250 nan 0.000 0.514 111 R N -0.076 120.362 120.500 -0.103 0.000 2.532 111 R HA 0.217 4.557 4.340 0.001 0.000 0.295 111 R C 0.787 176.870 176.300 -0.362 0.000 0.968 111 R CA -0.272 55.761 56.100 -0.112 0.000 0.916 111 R CB 1.471 31.792 30.300 0.035 0.000 1.124 111 R HN -0.110 nan 8.270 nan 0.000 0.463 112 S N 0.271 115.859 115.700 -0.187 0.000 2.436 112 S HA -0.041 4.430 4.470 0.001 0.000 0.228 112 S C 0.591 175.123 174.600 -0.115 0.000 1.014 112 S CA 0.844 58.957 58.200 -0.145 0.000 0.950 112 S CB 0.132 63.395 63.200 0.104 0.000 0.784 112 S HN 0.786 nan 8.310 nan 0.000 0.504 113 S N -0.360 115.312 115.700 -0.046 0.000 2.672 113 S HA 0.722 5.193 4.470 0.001 0.000 0.271 113 S C -1.615 173.067 174.600 0.136 0.000 1.171 113 S CA -0.932 57.278 58.200 0.016 0.000 0.817 113 S CB 1.396 64.638 63.200 0.069 0.000 1.150 113 S HN 0.137 nan 8.310 nan 0.000 0.478 114 F N 0.746 120.640 119.950 -0.093 0.000 2.561 114 F HA 0.765 5.293 4.527 0.001 0.000 0.313 114 F C -1.730 173.872 175.800 -0.329 0.000 1.126 114 F CA -0.544 57.349 58.000 -0.177 0.000 0.918 114 F CB 1.884 40.692 39.000 -0.321 0.000 1.199 114 F HN 0.618 nan 8.300 nan 0.000 0.444 115 V N 5.143 124.294 119.914 -1.271 0.000 2.656 115 V HA 0.495 4.616 4.120 0.001 0.000 0.307 115 V C -1.029 174.099 176.094 -1.611 0.000 1.051 115 V CA -0.894 60.636 62.300 -1.284 0.000 0.893 115 V CB 1.636 32.812 31.823 -1.079 0.000 0.999 115 V HN 1.001 nan 8.190 nan 0.000 0.426 116 C N 5.602 124.107 119.300 -1.325 0.000 2.441 116 C HA 0.846 5.307 4.460 0.001 0.000 0.318 116 C C -0.593 174.108 174.990 -0.482 0.000 1.222 116 C CA -0.185 58.336 59.018 -0.828 0.000 1.474 116 C CB 0.732 28.084 27.740 -0.648 0.000 2.125 116 C HN 0.724 nan 8.230 nan 0.000 0.479 117 V N 7.423 127.135 119.914 -0.335 0.000 2.448 117 V HA 0.491 4.611 4.120 0.001 0.000 0.295 117 V C -0.332 175.720 176.094 -0.070 0.000 1.025 117 V CA -0.370 61.813 62.300 -0.196 0.000 0.859 117 V CB 1.450 33.138 31.823 -0.225 0.000 0.988 117 V HN 0.767 nan 8.190 nan 0.000 0.431 118 L N 6.248 127.473 121.223 0.002 0.000 2.305 118 L HA 0.618 4.959 4.340 0.001 0.000 0.284 118 L C -0.802 176.098 176.870 0.050 0.000 1.013 118 L CA -0.397 54.474 54.840 0.051 0.000 0.819 118 L CB 1.397 43.516 42.059 0.099 0.000 1.227 118 L HN 0.449 nan 8.230 nan 0.000 0.417 119 L N 3.246 124.500 121.223 0.052 0.000 2.316 119 L HA 0.731 5.072 4.340 0.001 0.000 0.280 119 L C -0.048 176.878 176.870 0.093 0.000 1.006 119 L CA -0.053 54.818 54.840 0.052 0.000 0.836 119 L CB 1.551 43.626 42.059 0.026 0.000 1.221 119 L HN 0.672 nan 8.230 nan 0.000 0.418 120 S N 0.409 116.173 115.700 0.106 0.000 2.669 120 S HA 0.378 4.849 4.470 0.001 0.000 0.266 120 S C -1.130 173.520 174.600 0.082 0.000 1.149 120 S CA -0.692 57.620 58.200 0.187 0.000 0.842 120 S CB 0.845 64.235 63.200 0.317 0.000 1.160 120 S HN 0.706 nan 8.310 nan 0.000 0.487 121 H N -0.509 118.590 119.070 0.048 0.000 2.679 121 H HA 0.568 5.124 4.556 0.001 0.000 0.369 121 H C 0.690 176.094 175.328 0.128 0.000 1.178 121 H CA 0.840 56.802 56.048 -0.143 0.000 1.419 121 H CB 1.021 30.396 29.762 -0.644 0.000 1.458 121 H HN 0.796 nan 8.280 nan 0.000 0.605 122 G N 0.390 109.347 108.800 0.262 0.000 2.645 122 G HA2 0.445 4.406 3.960 0.001 0.000 0.292 122 G HA3 0.445 4.406 3.960 0.001 0.000 0.292 122 G C -1.465 173.589 174.900 0.258 0.000 1.415 122 G CA -0.751 44.558 45.100 0.349 0.000 0.785 122 G HN 0.607 nan 8.290 nan 0.000 0.483 123 E N -0.857 119.479 120.200 0.228 0.000 2.445 123 E HA 0.396 4.746 4.350 0.001 0.000 0.273 123 E C -1.191 175.456 176.600 0.078 0.000 0.961 123 E CA -1.008 55.474 56.400 0.138 0.000 0.807 123 E CB 2.175 31.968 29.700 0.155 0.000 1.362 123 E HN 0.435 nan 8.360 nan 0.000 0.453 124 E N 0.200 120.429 120.200 0.047 0.000 2.493 124 E HA 0.132 4.483 4.350 0.001 0.000 0.255 124 E C 0.650 177.260 176.600 0.016 0.000 0.999 124 E CA 1.587 58.003 56.400 0.028 0.000 0.934 124 E CB -0.097 29.613 29.700 0.017 0.000 0.940 124 E HN 0.711 nan 8.360 nan 0.000 0.473 125 G N 4.060 112.865 108.800 0.009 0.000 2.155 125 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 125 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 125 G C 0.204 175.092 174.900 -0.020 0.000 0.983 125 G CA 0.399 45.493 45.100 -0.011 0.000 0.676 125 G HN 0.505 nan 8.290 nan 0.000 0.528 126 I N -0.216 120.353 120.570 -0.002 0.000 2.582 126 I HA 0.646 4.816 4.170 0.001 0.000 0.292 126 I C -0.520 175.608 176.117 0.018 0.000 1.066 126 I CA -1.155 60.124 61.300 -0.034 0.000 1.053 126 I CB 1.931 39.889 38.000 -0.071 0.000 1.241 126 I HN 0.056 nan 8.210 nan 0.000 0.421 127 I N 5.223 125.785 120.570 -0.013 0.000 2.603 127 I HA 0.483 4.654 4.170 0.001 0.000 0.300 127 I C -1.342 174.809 176.117 0.058 0.000 1.017 127 I CA -0.215 61.144 61.300 0.098 0.000 1.098 127 I CB 1.760 39.826 38.000 0.110 0.000 1.279 127 I HN 0.244 nan 8.210 nan 0.000 0.437 128 F N 4.578 124.619 119.950 0.151 0.000 2.415 128 F HA 0.612 5.140 4.527 0.001 0.000 0.348 128 F C 1.039 177.012 175.800 0.288 0.000 1.119 128 F CA -0.251 57.872 58.000 0.206 0.000 1.069 128 F CB 1.521 40.645 39.000 0.206 0.000 1.124 128 F HN 0.538 nan 8.300 nan 0.000 0.472 129 G N 0.589 109.583 108.800 0.324 0.000 2.651 129 G HA2 0.245 4.206 3.960 0.001 0.000 0.260 129 G HA3 0.245 4.206 3.960 0.001 0.000 0.260 129 G C 0.946 176.083 174.900 0.395 0.000 1.216 129 G CA -0.025 45.237 45.100 0.270 0.000 0.913 129 G HN 0.727 nan 8.290 nan 0.000 0.535 130 T N -1.724 112.923 114.554 0.154 0.000 2.977 130 T HA -0.155 4.195 4.350 0.001 0.000 0.271 130 T C 1.357 176.250 174.700 0.321 0.000 1.105 130 T CA 1.426 63.556 62.100 0.050 0.000 1.116 130 T CB -0.160 68.611 68.868 -0.162 0.000 0.878 130 T HN 0.582 nan 8.240 nan 0.000 0.509 131 N N 1.040 119.915 118.700 0.292 0.000 2.200 131 N HA 0.404 5.145 4.740 0.001 0.000 0.224 131 N C 0.529 176.211 175.510 0.286 0.000 1.179 131 N CA 0.103 53.334 53.050 0.303 0.000 0.877 131 N CB 0.710 39.334 38.487 0.228 0.000 1.072 131 N HN 0.658 nan 8.380 nan 0.000 0.519 132 G N 0.427 109.441 108.800 0.356 0.000 2.345 132 G HA2 0.146 4.107 3.960 0.001 0.000 0.310 132 G HA3 0.146 4.107 3.960 0.001 0.000 0.310 132 G C -3.605 171.262 174.900 -0.054 0.000 1.476 132 G CA -0.980 44.252 45.100 0.220 0.000 0.978 132 G HN 0.001 nan 8.290 nan 0.000 0.656 133 P HA 0.512 nan 4.420 nan 0.000 0.275 133 P C -0.351 176.757 177.300 -0.320 0.000 1.228 133 P CA -0.269 62.353 63.100 -0.797 0.000 0.786 133 P CB 1.660 32.855 31.700 -0.843 0.000 0.927 134 V N 1.701 121.461 119.914 -0.257 0.000 2.588 134 V HA 0.257 4.378 4.120 0.001 0.000 0.304 134 V C -0.041 175.991 176.094 -0.104 0.000 1.042 134 V CA -0.847 61.385 62.300 -0.114 0.000 0.877 134 V CB 1.635 33.444 31.823 -0.024 0.000 0.996 134 V HN 0.382 nan 8.190 nan 0.000 0.425 135 D N 2.834 123.184 120.400 -0.083 0.000 2.425 135 D HA 0.212 4.852 4.640 0.001 0.000 0.247 135 D C 1.189 177.453 176.300 -0.059 0.000 1.147 135 D CA 0.139 54.095 54.000 -0.074 0.000 0.879 135 D CB 1.613 42.368 40.800 -0.075 0.000 1.179 135 D HN 0.429 nan 8.370 nan 0.000 0.456 136 L N 2.351 123.541 121.223 -0.055 0.000 2.079 136 L HA -0.236 4.105 4.340 0.001 0.000 0.210 136 L C 2.231 179.036 176.870 -0.108 0.000 1.081 136 L CA 1.144 55.946 54.840 -0.063 0.000 0.752 136 L CB -0.224 41.797 42.059 -0.064 0.000 0.896 136 L HN 0.288 nan 8.230 nan 0.000 0.433 137 K N 0.841 121.175 120.400 -0.110 0.000 2.103 137 K HA -0.249 4.071 4.320 0.001 0.000 0.207 137 K C 2.031 178.533 176.600 -0.163 0.000 1.048 137 K CA 1.585 57.792 56.287 -0.132 0.000 0.930 137 K CB -0.109 32.327 32.500 -0.106 0.000 0.716 137 K HN 0.042 nan 8.250 nan 0.000 0.444 138 K N 0.312 120.622 120.400 -0.150 0.000 2.097 138 K HA -0.053 4.268 4.320 0.001 0.000 0.206 138 K C 1.789 178.228 176.600 -0.269 0.000 1.049 138 K CA 1.553 57.705 56.287 -0.225 0.000 0.933 138 K CB -0.218 32.199 32.500 -0.138 0.000 0.717 138 K HN 0.195 nan 8.250 nan 0.000 0.442 139 I N 0.814 121.352 120.570 -0.054 0.000 2.202 139 I HA -0.238 3.932 4.170 0.001 0.000 0.242 139 I C 2.223 178.448 176.117 0.181 0.000 1.091 139 I CA 1.738 63.139 61.300 0.168 0.000 1.368 139 I CB -0.535 37.575 38.000 0.183 0.000 1.058 139 I HN 0.418 nan 8.210 nan 0.000 0.410 140 T N -2.075 112.427 114.554 -0.086 0.000 2.995 140 T HA -0.038 4.312 4.350 0.001 0.000 0.269 140 T C 1.640 176.350 174.700 0.017 0.000 1.091 140 T CA 0.796 62.794 62.100 -0.170 0.000 1.128 140 T CB -0.399 68.135 68.868 -0.556 0.000 0.891 140 T HN 0.164 nan 8.240 nan 0.000 0.492 141 N N 1.022 119.644 118.700 -0.131 0.000 2.309 141 N HA 0.042 4.783 4.740 0.001 0.000 0.182 141 N C 1.146 176.561 175.510 -0.157 0.000 1.018 141 N CA 0.616 53.563 53.050 -0.173 0.000 0.876 141 N CB -0.641 37.671 38.487 -0.292 0.000 0.972 141 N HN 0.403 nan 8.380 nan 0.000 0.434 142 F N -0.285 119.611 119.950 -0.090 0.000 2.307 142 F HA -0.083 4.445 4.527 0.002 0.000 0.301 142 F C 1.323 176.809 175.800 -0.523 0.000 1.076 142 F CA 0.741 58.541 58.000 -0.334 0.000 1.383 142 F CB -0.562 38.131 39.000 -0.512 0.000 1.055 142 F HN 0.003 nan 8.300 nan 0.000 0.526 143 F N -0.878 119.139 119.950 0.111 0.000 2.664 143 F HA 0.223 4.751 4.527 0.001 0.000 0.303 143 F C 1.169 176.977 175.800 0.014 0.000 1.092 143 F CA -0.513 57.504 58.000 0.028 0.000 1.305 143 F CB -0.370 38.687 39.000 0.094 0.000 1.054 143 F HN -0.396 nan 8.300 nan 0.000 0.565 144 R N 0.167 120.731 120.500 0.107 0.000 2.698 144 R HA 0.055 4.396 4.340 0.001 0.000 0.266 144 R C 1.821 178.150 176.300 0.048 0.000 1.026 144 R CA 0.535 56.673 56.100 0.064 0.000 1.102 144 R CB 0.197 30.505 30.300 0.013 0.000 0.978 144 R HN 0.343 nan 8.270 nan 0.000 0.436 145 G N 1.765 110.594 108.800 0.049 0.000 2.475 145 G HA2 -0.325 3.636 3.960 0.001 0.000 0.220 145 G HA3 -0.325 3.636 3.960 0.001 0.000 0.220 145 G C 0.804 175.717 174.900 0.023 0.000 1.125 145 G CA 1.231 46.355 45.100 0.040 0.000 0.755 145 G HN 0.836 nan 8.290 nan 0.000 0.565 146 D N -0.239 120.170 120.400 0.014 0.000 2.347 146 D HA 0.002 4.643 4.640 0.001 0.000 0.213 146 D C 2.146 178.444 176.300 -0.003 0.000 0.985 146 D CA 0.316 54.320 54.000 0.006 0.000 0.879 146 D CB -0.250 40.551 40.800 0.002 0.000 0.919 146 D HN 0.372 nan 8.370 nan 0.000 0.526 147 R N -1.048 119.447 120.500 -0.009 0.000 2.344 147 R HA 0.242 4.583 4.340 0.001 0.000 0.209 147 R C 0.005 176.279 176.300 -0.043 0.000 0.886 147 R CA -0.023 56.064 56.100 -0.022 0.000 1.040 147 R CB 0.807 31.093 30.300 -0.024 0.000 1.114 147 R HN 0.090 nan 8.270 nan 0.000 0.547 148 C N 2.213 121.487 119.300 -0.043 0.000 2.816 148 C HA 0.383 4.843 4.460 0.001 0.000 0.255 148 C C 1.339 176.316 174.990 -0.021 0.000 1.141 148 C CA -0.765 58.215 59.018 -0.063 0.000 1.554 148 C CB -0.006 27.656 27.740 -0.130 0.000 1.778 148 C HN 0.335 nan 8.230 nan 0.000 0.429 149 R N 1.618 122.115 120.500 -0.004 0.000 2.148 149 R HA -0.056 4.285 4.340 0.001 0.000 0.227 149 R C 2.116 178.427 176.300 0.019 0.000 1.103 149 R CA 1.576 57.682 56.100 0.011 0.000 0.983 149 R CB -0.397 29.911 30.300 0.014 0.000 0.874 149 R HN 0.835 nan 8.270 nan 0.000 0.451 150 S N -0.271 115.446 115.700 0.028 0.000 2.603 150 S HA 0.101 4.572 4.470 0.001 0.000 0.220 150 S C 1.657 176.263 174.600 0.009 0.000 0.967 150 S CA 0.214 58.439 58.200 0.042 0.000 0.920 150 S CB -0.055 63.198 63.200 0.088 0.000 0.773 150 S HN 0.199 nan 8.310 nan 0.000 0.529 151 L N 0.996 122.199 121.223 -0.032 0.000 2.766 151 L HA 0.213 4.554 4.340 0.001 0.000 0.242 151 L C 0.170 177.031 176.870 -0.015 0.000 1.136 151 L CA -0.152 54.647 54.840 -0.068 0.000 0.933 151 L CB -0.039 41.936 42.059 -0.140 0.000 1.241 151 L HN 0.162 nan 8.230 nan 0.000 0.522 152 T N 0.802 115.364 114.554 0.012 0.000 2.905 152 T HA 0.191 4.542 4.350 0.001 0.000 0.299 152 T C 1.262 175.997 174.700 0.059 0.000 1.024 152 T CA 1.143 63.267 62.100 0.040 0.000 1.151 152 T CB 0.728 69.621 68.868 0.042 0.000 0.987 152 T HN 0.586 nan 8.240 nan 0.000 0.535 153 G N 2.875 111.728 108.800 0.088 0.000 2.184 153 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 153 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 153 G C 0.036 175.034 174.900 0.163 0.000 0.975 153 G CA 0.281 45.468 45.100 0.145 0.000 0.642 153 G HN 0.679 nan 8.290 nan 0.000 0.536 154 K N 1.145 121.567 120.400 0.036 0.000 2.156 154 K HA 0.552 4.873 4.320 0.001 0.000 0.254 154 K C -2.589 173.860 176.600 -0.252 0.000 0.950 154 K CA -2.135 54.092 56.287 -0.101 0.000 0.849 154 K CB 2.177 34.610 32.500 -0.112 0.000 1.100 154 K HN -0.013 nan 8.250 nan 0.000 0.434 155 P HA 0.087 nan 4.420 nan 0.000 0.276 155 P C -1.335 175.858 177.300 -0.178 0.000 1.243 155 P CA -0.207 62.601 63.100 -0.486 0.000 0.768 155 P CB 0.496 31.783 31.700 -0.689 0.000 0.856 156 K N 3.679 124.040 120.400 -0.065 0.000 2.389 156 K HA 0.458 4.779 4.320 0.001 0.000 0.261 156 K C -0.414 176.166 176.600 -0.033 0.000 1.014 156 K CA -0.466 55.820 56.287 -0.001 0.000 0.920 156 K CB 1.037 33.635 32.500 0.163 0.000 1.149 156 K HN 0.408 nan 8.250 nan 0.000 0.444 157 L N 3.811 124.870 121.223 -0.274 0.000 2.287 157 L HA 0.534 4.875 4.340 0.001 0.000 0.287 157 L C -0.778 175.752 176.870 -0.568 0.000 1.022 157 L CA -0.819 53.866 54.840 -0.257 0.000 0.814 157 L CB 0.432 42.348 42.059 -0.238 0.000 1.217 157 L HN 0.407 nan 8.230 nan 0.000 0.420 158 F N 3.808 123.683 119.950 -0.125 0.000 2.427 158 F HA 0.530 5.058 4.527 0.001 0.000 0.348 158 F C 0.136 175.882 175.800 -0.090 0.000 1.125 158 F CA -0.424 57.502 58.000 -0.123 0.000 0.989 158 F CB 1.567 40.529 39.000 -0.062 0.000 1.165 158 F HN 0.258 nan 8.300 nan 0.000 0.442 159 I N 5.411 125.975 120.570 -0.010 0.000 2.339 159 I HA 0.420 4.591 4.170 0.001 0.000 0.290 159 I C -0.650 175.483 176.117 0.027 0.000 0.994 159 I CA -0.427 60.870 61.300 -0.005 0.000 1.191 159 I CB 1.287 39.249 38.000 -0.062 0.000 1.343 159 I HN 0.428 nan 8.210 nan 0.000 0.458 160 I N 6.081 126.681 120.570 0.049 0.000 2.448 160 I HA 0.207 4.377 4.170 0.001 0.000 0.281 160 I C -0.446 175.700 176.117 0.048 0.000 1.027 160 I CA -0.612 60.723 61.300 0.058 0.000 1.111 160 I CB 1.655 39.699 38.000 0.073 0.000 1.236 160 I HN 0.479 nan 8.210 nan 0.000 0.452 161 Q N 6.421 126.248 119.800 0.044 0.000 2.465 161 Q HA 0.791 5.132 4.340 0.001 0.000 0.237 161 Q C -1.152 174.879 176.000 0.052 0.000 1.051 161 Q CA -0.281 55.546 55.803 0.040 0.000 0.874 161 Q CB 1.156 29.911 28.738 0.028 0.000 1.207 161 Q HN 0.765 nan 8.270 nan 0.000 0.508 162 A N 2.223 125.078 122.820 0.058 0.000 2.599 162 A HA 0.522 4.843 4.320 0.001 0.000 0.294 162 A C -0.824 176.803 177.584 0.072 0.000 1.055 162 A CA -0.794 51.290 52.037 0.078 0.000 0.683 162 A CB 0.493 19.561 19.000 0.114 0.000 1.278 162 A HN 0.659 nan 8.150 nan 0.000 0.412 163 C N 0.335 119.684 119.300 0.080 0.000 2.700 163 C HA 0.443 4.904 4.460 0.001 0.000 0.397 163 C C 1.544 176.572 174.990 0.063 0.000 1.301 163 C CA 0.006 59.060 59.018 0.060 0.000 2.219 163 C CB -0.117 27.651 27.740 0.046 0.000 2.699 163 C HN 0.825 nan 8.230 nan 0.000 0.669 164 R N 0.917 121.443 120.500 0.044 0.000 2.629 164 R HA 0.429 4.769 4.340 0.001 0.000 0.408 164 R C 0.470 176.788 176.300 0.031 0.000 1.057 164 R CA 0.364 56.489 56.100 0.041 0.000 1.119 164 R CB 0.562 30.881 30.300 0.032 0.000 1.403 164 R HN 1.039 nan 8.270 nan 0.000 0.576 165 G N -0.019 108.797 108.800 0.026 0.000 2.339 165 G HA2 -0.135 3.826 3.960 0.001 0.000 0.275 165 G HA3 -0.135 3.826 3.960 0.001 0.000 0.275 165 G C -0.144 174.757 174.900 0.002 0.000 1.323 165 G CA -0.172 44.936 45.100 0.014 0.000 0.927 165 G HN -0.005 nan 8.290 nan 0.000 0.486 166 T N -1.648 112.904 114.554 -0.004 0.000 3.296 166 T HA 0.496 4.847 4.350 0.001 0.000 0.285 166 T C 0.163 174.858 174.700 -0.007 0.000 1.014 166 T CA 0.195 62.288 62.100 -0.011 0.000 0.920 166 T CB 0.245 69.101 68.868 -0.020 0.000 1.143 166 T HN 0.539 nan 8.240 nan 0.000 0.522 167 E N 1.326 121.524 120.200 -0.002 0.000 2.366 167 E HA 0.480 4.830 4.350 0.001 0.000 0.266 167 E C -0.681 175.919 176.600 -0.001 0.000 1.051 167 E CA -0.481 55.918 56.400 -0.001 0.000 0.884 167 E CB 1.220 30.921 29.700 0.001 0.000 1.006 167 E HN 0.381 nan 8.360 nan 0.000 0.417 168 L N 2.217 123.439 121.223 -0.001 0.000 2.322 168 L HA 0.275 4.616 4.340 0.001 0.000 0.281 168 L C -0.277 176.594 176.870 0.001 0.000 1.014 168 L CA -0.763 54.076 54.840 -0.001 0.000 0.815 168 L CB 1.472 43.529 42.059 -0.003 0.000 1.247 168 L HN 0.459 nan 8.230 nan 0.000 0.421 169 D N 1.933 122.335 120.400 0.002 0.000 2.359 169 D HA 0.155 4.796 4.640 0.001 0.000 0.230 169 D C 0.337 176.638 176.300 0.002 0.000 1.118 169 D CA -0.356 53.645 54.000 0.003 0.000 0.844 169 D CB 1.680 42.482 40.800 0.004 0.000 1.059 169 D HN 0.544 nan 8.370 nan 0.000 0.493 170 C N 3.027 122.328 119.300 0.001 0.000 2.539 170 C HA 0.395 4.856 4.460 0.001 0.000 0.268 170 C C 1.296 176.287 174.990 0.001 0.000 1.395 170 C CA 0.620 59.639 59.018 0.001 0.000 1.757 170 C CB -1.308 26.432 27.740 0.000 0.000 1.851 170 C HN 0.884 nan 8.230 nan 0.000 0.545 171 G N 0.733 109.534 108.800 0.002 0.000 2.781 171 G HA2 -0.034 3.927 3.960 0.001 0.000 0.683 171 G HA3 -0.034 3.927 3.960 0.001 0.000 0.683 171 G C -1.143 173.758 174.900 0.002 0.000 1.390 171 G CA -0.174 44.928 45.100 0.002 0.000 0.850 171 G HN 0.396 nan 8.290 nan 0.000 0.557 172 I N 0.442 121.013 120.570 0.002 0.000 2.534 172 I HA 0.541 4.712 4.170 0.001 0.000 0.288 172 I C 0.257 176.375 176.117 0.002 0.000 1.077 172 I CA -1.237 60.064 61.300 0.002 0.000 1.051 172 I CB 1.633 39.635 38.000 0.002 0.000 1.234 172 I HN 0.768 nan 8.210 nan 0.000 0.425 173 E N 4.805 125.005 120.200 0.001 0.000 2.465 173 E HA 0.297 4.648 4.350 0.001 0.000 0.260 173 E C -0.053 176.548 176.600 0.001 0.000 0.980 173 E CA -0.067 56.334 56.400 0.001 0.000 0.927 173 E CB -0.065 29.635 29.700 0.001 0.000 0.934 173 E HN 0.666 nan 8.360 nan 0.000 0.459 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.351 4.350 0.001 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658