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 2h65_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 0.000 176.266 176.300 -0.056 0.000 2.045 34 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 34 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 35 N N 0.097 118.765 118.700 -0.054 0.000 2.336 35 N HA 0.100 4.838 4.740 -0.003 0.000 0.189 35 N C -0.446 175.001 175.510 -0.105 0.000 1.113 35 N CA 0.100 53.105 53.050 -0.074 0.000 0.858 35 N CB 0.561 39.023 38.487 -0.043 0.000 0.970 35 N HN 0.317 nan 8.380 nan 0.000 0.471 36 S N 0.039 115.687 115.700 -0.086 0.000 2.542 36 S HA 0.403 4.871 4.470 -0.003 0.000 0.293 36 S C -0.781 173.790 174.600 -0.048 0.000 1.089 36 S CA -0.596 57.565 58.200 -0.065 0.000 0.961 36 S CB 1.400 64.610 63.200 0.016 0.000 1.062 36 S HN 0.033 nan 8.310 nan 0.000 0.483 37 Y N 2.320 122.658 120.300 0.063 0.000 2.497 37 Y HA 0.132 4.680 4.550 -0.003 0.000 0.334 37 Y C 1.014 176.974 175.900 0.100 0.000 1.199 37 Y CA 0.172 58.322 58.100 0.084 0.000 1.425 37 Y CB 0.452 38.964 38.460 0.088 0.000 1.291 37 Y HN 0.467 nan 8.280 nan 0.000 0.562 38 K N 3.960 124.552 120.400 0.320 0.000 2.363 38 K HA 0.091 4.409 4.320 -0.003 0.000 0.289 38 K C -0.172 176.620 176.600 0.320 0.000 1.063 38 K CA -0.123 56.311 56.287 0.245 0.000 0.967 38 K CB 0.177 32.808 32.500 0.217 0.000 0.987 38 K HN 0.672 nan 8.250 nan 0.000 0.473 39 M N 3.735 123.467 119.600 0.220 0.000 2.484 39 M HA 0.023 4.501 4.480 -0.003 0.000 0.307 39 M C -0.316 176.080 176.300 0.159 0.000 1.149 39 M CA 0.129 55.551 55.300 0.204 0.000 0.972 39 M CB 0.243 32.927 32.600 0.140 0.000 1.400 39 M HN 0.545 nan 8.290 nan 0.000 0.508 40 D N -0.313 120.154 120.400 0.112 0.000 2.894 40 D HA 0.108 4.746 4.640 -0.003 0.000 0.248 40 D C -0.306 175.973 176.300 -0.034 0.000 1.291 40 D CA -0.204 53.810 54.000 0.023 0.000 0.840 40 D CB -0.174 40.609 40.800 -0.028 0.000 1.044 40 D HN 0.112 nan 8.370 nan 0.000 0.484 41 Y N 0.577 120.878 120.300 0.001 0.000 2.334 41 Y HA 0.237 4.785 4.550 -0.003 0.000 0.325 41 Y C -0.933 174.960 175.900 -0.012 0.000 1.308 41 Y CA -2.023 56.077 58.100 0.001 0.000 1.389 41 Y CB 0.271 38.734 38.460 0.006 0.000 1.328 41 Y HN -0.157 nan 8.280 nan 0.000 0.532 42 P HA -0.150 nan 4.420 nan 0.000 0.216 42 P C -0.839 176.493 177.300 0.054 0.000 1.150 42 P CA 1.704 64.851 63.100 0.079 0.000 0.843 42 P CB 0.301 32.045 31.700 0.074 0.000 0.787 43 E N -2.251 117.987 120.200 0.064 0.000 2.288 43 E HA 0.263 4.611 4.350 -0.003 0.000 0.268 43 E C 0.662 177.224 176.600 -0.063 0.000 0.885 43 E CA -0.766 55.628 56.400 -0.009 0.000 0.767 43 E CB 1.265 30.957 29.700 -0.013 0.000 1.220 43 E HN -0.186 nan 8.360 nan 0.000 0.427 44 M N 0.747 120.226 119.600 -0.202 0.000 2.200 44 M HA 0.089 4.567 4.480 -0.003 0.000 0.265 44 M C 0.892 176.954 176.300 -0.398 0.000 1.066 44 M CA 1.326 56.375 55.300 -0.419 0.000 1.127 44 M CB -0.782 31.290 32.600 -0.880 0.000 1.379 44 M HN 0.853 nan 8.290 nan 0.000 0.420 45 G N -0.277 108.376 108.800 -0.245 0.000 2.331 45 G HA2 0.038 3.996 3.960 -0.003 0.000 0.402 45 G HA3 0.038 3.996 3.960 -0.003 0.000 0.402 45 G C -1.205 173.776 174.900 0.136 0.000 1.275 45 G CA -1.022 44.083 45.100 0.009 0.000 1.003 45 G HN 0.219 nan 8.290 nan 0.000 0.500 46 L N -0.888 120.485 121.223 0.250 0.000 2.421 46 L HA 0.641 4.979 4.340 -0.003 0.000 0.263 46 L C 0.515 177.383 176.870 -0.004 0.000 1.122 46 L CA -0.632 54.319 54.840 0.185 0.000 0.804 46 L CB 1.708 43.943 42.059 0.294 0.000 1.150 46 L HN 0.770 nan 8.230 nan 0.000 0.457 47 C N 3.954 123.169 119.300 -0.143 0.000 3.164 47 C HA 0.408 4.867 4.460 -0.003 0.000 0.250 47 C C -0.172 174.592 174.990 -0.376 0.000 1.151 47 C CA -0.751 57.978 59.018 -0.483 0.000 1.449 47 C CB -0.865 26.518 27.740 -0.594 0.000 1.825 47 C HN 0.483 nan 8.230 nan 0.000 0.478 48 I N 5.458 125.802 120.570 -0.377 0.000 2.452 48 I HA 0.279 4.447 4.170 -0.003 0.000 0.287 48 I C 0.351 176.329 176.117 -0.231 0.000 1.079 48 I CA 0.047 61.227 61.300 -0.200 0.000 1.387 48 I CB 0.419 38.378 38.000 -0.069 0.000 1.404 48 I HN 0.501 nan 8.210 nan 0.000 0.522 49 I N 7.745 128.229 120.570 -0.144 0.000 2.355 49 I HA 0.359 4.527 4.170 -0.003 0.000 0.288 49 I C -0.177 175.913 176.117 -0.046 0.000 0.999 49 I CA -0.462 60.772 61.300 -0.111 0.000 1.163 49 I CB 1.408 39.357 38.000 -0.085 0.000 1.316 49 I HN 0.335 nan 8.210 nan 0.000 0.454 50 I N 6.011 126.566 120.570 -0.024 0.000 2.330 50 I HA 0.209 4.377 4.170 -0.003 0.000 0.286 50 I C -0.118 176.007 176.117 0.014 0.000 1.025 50 I CA -0.160 61.144 61.300 0.007 0.000 1.197 50 I CB 0.866 38.888 38.000 0.037 0.000 1.358 50 I HN 0.474 nan 8.210 nan 0.000 0.467 51 N N 5.292 123.995 118.700 0.005 0.000 2.501 51 N HA 0.292 5.030 4.740 -0.003 0.000 0.245 51 N C -1.009 174.496 175.510 -0.008 0.000 0.974 51 N CA -0.416 52.639 53.050 0.008 0.000 0.941 51 N CB 0.581 39.069 38.487 0.002 0.000 1.122 51 N HN 0.320 nan 8.380 nan 0.000 0.507 52 N N 2.684 121.387 118.700 0.004 0.000 2.457 52 N HA 0.173 4.911 4.740 -0.003 0.000 0.250 52 N C 0.381 175.865 175.510 -0.042 0.000 0.982 52 N CA -0.196 52.798 53.050 -0.094 0.000 0.941 52 N CB 1.691 40.097 38.487 -0.136 0.000 1.120 52 N HN 0.597 nan 8.380 nan 0.000 0.505 53 K N 1.444 121.798 120.400 -0.077 0.000 2.262 53 K HA 0.227 4.545 4.320 -0.003 0.000 0.200 53 K C -0.311 176.343 176.600 0.090 0.000 1.058 53 K CA 0.404 56.719 56.287 0.046 0.000 0.974 53 K CB 0.408 32.922 32.500 0.023 0.000 0.910 53 K HN 0.398 nan 8.250 nan 0.000 0.484 54 N N 0.526 119.169 118.700 -0.094 0.000 2.400 54 N HA 0.224 4.962 4.740 -0.003 0.000 0.288 54 N C -1.194 174.173 175.510 -0.238 0.000 1.024 54 N CA -0.195 52.843 53.050 -0.020 0.000 0.894 54 N CB 1.256 39.730 38.487 -0.022 0.000 1.173 54 N HN -0.094 nan 8.380 nan 0.000 0.487 55 F N -0.353 119.639 119.950 0.070 0.000 2.538 55 F HA 0.273 4.795 4.527 -0.008 0.000 0.325 55 F C 1.065 176.937 175.800 0.120 0.000 1.066 55 F CA -0.897 57.157 58.000 0.091 0.000 0.946 55 F CB 0.921 39.961 39.000 0.067 0.000 1.199 55 F HN 0.398 nan 8.300 nan 0.000 0.473 56 H N 1.920 121.102 119.070 0.188 0.000 2.897 56 H HA 0.053 4.606 4.556 -0.004 0.000 0.347 56 H C 0.900 176.289 175.328 0.102 0.000 1.068 56 H CA -0.042 56.074 56.048 0.113 0.000 1.426 56 H CB 0.938 30.760 29.762 0.101 0.000 1.410 56 H HN 0.627 nan 8.280 nan 0.000 0.597 57 K N 2.111 122.756 120.400 0.410 0.000 2.218 57 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 57 K C 2.159 178.749 176.600 -0.016 0.000 1.046 57 K CA 1.549 57.930 56.287 0.157 0.000 0.933 57 K CB 0.077 32.675 32.500 0.163 0.000 0.728 57 K HN 0.463 nan 8.250 nan 0.000 0.454 58 S N 0.443 115.994 115.700 -0.248 0.000 2.382 58 S HA -0.163 4.305 4.470 -0.003 0.000 0.228 58 S C 2.211 176.734 174.600 -0.129 0.000 1.027 58 S CA 1.890 59.918 58.200 -0.287 0.000 0.991 58 S CB -0.502 62.362 63.200 -0.560 0.000 0.823 58 S HN 0.606 nan 8.310 nan 0.000 0.469 59 T N -1.187 113.328 114.554 -0.065 0.000 2.737 59 T HA 0.199 4.547 4.350 -0.003 0.000 0.265 59 T C 1.869 176.480 174.700 -0.148 0.000 1.038 59 T CA 1.726 63.787 62.100 -0.066 0.000 1.144 59 T CB -0.768 68.082 68.868 -0.028 0.000 0.866 59 T HN 0.650 nan 8.240 nan 0.000 0.434 60 G N 1.071 109.802 108.800 -0.116 0.000 2.279 60 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.223 60 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.223 60 G C 0.082 174.861 174.900 -0.202 0.000 1.015 60 G CA 0.017 45.036 45.100 -0.135 0.000 0.621 60 G HN 0.603 nan 8.290 nan 0.000 0.506 61 M N 3.026 122.409 119.600 -0.362 0.000 2.249 61 M HA 0.444 4.922 4.480 -0.003 0.000 0.340 61 M C 1.420 177.589 176.300 -0.218 0.000 1.166 61 M CA 0.966 55.952 55.300 -0.523 0.000 1.115 61 M CB 0.603 32.515 32.600 -1.147 0.000 1.606 61 M HN 0.489 nan 8.290 nan 0.000 0.448 62 T N -0.337 114.148 114.554 -0.116 0.000 2.766 62 T HA 0.306 4.654 4.350 -0.003 0.000 0.295 62 T C 0.547 175.335 174.700 0.146 0.000 1.024 62 T CA -1.106 61.012 62.100 0.029 0.000 1.018 62 T CB 0.824 69.708 68.868 0.027 0.000 1.002 62 T HN 0.635 nan 8.240 nan 0.000 0.532 63 S N -0.210 115.582 115.700 0.154 0.000 2.576 63 S HA 0.157 4.626 4.470 -0.003 0.000 0.272 63 S C 0.353 175.046 174.600 0.156 0.000 1.352 63 S CA -0.604 57.714 58.200 0.197 0.000 1.021 63 S CB -0.085 63.189 63.200 0.124 0.000 0.887 63 S HN 0.632 nan 8.310 nan 0.000 0.542 64 R N 2.502 123.093 120.500 0.151 0.000 2.937 64 R HA 0.185 4.523 4.340 -0.003 0.000 0.264 64 R C 0.003 176.325 176.300 0.038 0.000 1.334 64 R CA -0.255 55.877 56.100 0.055 0.000 1.516 64 R CB 0.375 30.682 30.300 0.012 0.000 1.187 64 R HN 0.674 nan 8.270 nan 0.000 0.609 65 S N -0.197 115.524 115.700 0.034 0.000 2.549 65 S HA 0.287 4.755 4.470 -0.003 0.000 0.286 65 S C 1.339 175.946 174.600 0.012 0.000 1.314 65 S CA 0.312 58.526 58.200 0.024 0.000 1.062 65 S CB 1.315 64.528 63.200 0.022 0.000 0.865 65 S HN 0.803 nan 8.310 nan 0.000 0.498 66 G N 1.646 110.452 108.800 0.011 0.000 2.213 66 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.236 66 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.236 66 G C 0.853 175.756 174.900 0.005 0.000 0.991 66 G CA 0.499 45.602 45.100 0.006 0.000 0.629 66 G HN 1.021 nan 8.290 nan 0.000 0.517 67 T N 0.151 114.709 114.554 0.007 0.000 2.962 67 T HA 0.026 4.374 4.350 -0.003 0.000 0.270 67 T C 1.935 176.640 174.700 0.009 0.000 1.088 67 T CA 2.114 64.218 62.100 0.007 0.000 1.127 67 T CB -0.288 68.588 68.868 0.013 0.000 0.883 67 T HN 0.335 nan 8.240 nan 0.000 0.493 68 D N 0.535 120.940 120.400 0.009 0.000 2.183 68 D HA -0.012 4.626 4.640 -0.003 0.000 0.203 68 D C 2.147 178.451 176.300 0.006 0.000 0.969 68 D CA 0.589 54.593 54.000 0.007 0.000 0.842 68 D CB -0.328 40.476 40.800 0.006 0.000 0.957 68 D HN 0.311 nan 8.370 nan 0.000 0.484 69 V N 1.487 121.404 119.914 0.006 0.000 2.427 69 V HA -0.188 3.931 4.120 -0.003 0.000 0.248 69 V C 1.796 177.893 176.094 0.005 0.000 1.051 69 V CA 1.562 63.864 62.300 0.004 0.000 1.048 69 V CB -0.317 31.508 31.823 0.002 0.000 0.666 69 V HN 0.129 nan 8.190 nan 0.000 0.456 70 D N 0.751 121.154 120.400 0.006 0.000 2.091 70 D HA -0.086 4.553 4.640 -0.003 0.000 0.199 70 D C 2.313 178.622 176.300 0.016 0.000 0.980 70 D CA 1.645 55.650 54.000 0.009 0.000 0.831 70 D CB -0.369 40.436 40.800 0.008 0.000 0.987 70 D HN 0.413 nan 8.370 nan 0.000 0.460 71 A N 1.412 124.240 122.820 0.014 0.000 1.917 71 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 71 A C 2.323 179.920 177.584 0.021 0.000 1.182 71 A CA 2.537 54.584 52.037 0.016 0.000 0.633 71 A CB -0.709 18.296 19.000 0.008 0.000 0.819 71 A HN 0.262 nan 8.150 nan 0.000 0.448 72 A N -0.294 122.535 122.820 0.016 0.000 1.930 72 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 72 A C 2.027 179.621 177.584 0.017 0.000 1.175 72 A CA 1.849 53.895 52.037 0.015 0.000 0.627 72 A CB -0.581 18.424 19.000 0.009 0.000 0.815 72 A HN 0.545 nan 8.150 nan 0.000 0.443 73 N N 0.243 118.951 118.700 0.012 0.000 2.142 73 N HA -0.061 4.678 4.740 -0.003 0.000 0.186 73 N C 1.610 177.125 175.510 0.009 0.000 1.023 73 N CA 1.373 54.424 53.050 0.002 0.000 0.852 73 N CB -0.415 38.069 38.487 -0.005 0.000 0.998 73 N HN 0.481 nan 8.380 nan 0.000 0.424 74 L N 0.450 121.701 121.223 0.046 0.000 2.046 74 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 74 L C 2.682 179.668 176.870 0.192 0.000 1.077 74 L CA 1.023 55.943 54.840 0.133 0.000 0.747 74 L CB -0.402 41.761 42.059 0.174 0.000 0.896 74 L HN 0.205 nan 8.230 nan 0.000 0.432 75 R N 0.385 120.954 120.500 0.115 0.000 2.080 75 R HA -0.265 4.074 4.340 -0.003 0.000 0.236 75 R C 2.282 178.635 176.300 0.089 0.000 1.137 75 R CA 2.156 58.318 56.100 0.104 0.000 0.943 75 R CB -0.160 30.173 30.300 0.054 0.000 0.846 75 R HN 0.224 nan 8.270 nan 0.000 0.431 76 E N -0.176 120.050 120.200 0.043 0.000 2.110 76 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 76 E C 1.652 178.246 176.600 -0.010 0.000 0.988 76 E CA 2.279 58.690 56.400 0.017 0.000 0.804 76 E CB -0.296 29.404 29.700 -0.000 0.000 0.745 76 E HN 0.350 nan 8.360 nan 0.000 0.458 77 T N -0.144 114.372 114.554 -0.064 0.000 2.708 77 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 77 T C 1.372 175.921 174.700 -0.251 0.000 1.037 77 T CA 1.448 63.427 62.100 -0.202 0.000 1.146 77 T CB -0.484 68.172 68.868 -0.353 0.000 0.865 77 T HN 0.151 nan 8.240 nan 0.000 0.435 78 F N 1.179 121.111 119.950 -0.030 0.000 2.502 78 F HA 0.159 4.683 4.527 -0.005 0.000 0.298 78 F C 2.452 178.307 175.800 0.092 0.000 1.111 78 F CA 0.305 58.301 58.000 -0.007 0.000 1.445 78 F CB -0.307 38.626 39.000 -0.111 0.000 1.081 78 F HN -0.013 nan 8.300 nan 0.000 0.558 79 R N 0.479 121.084 120.500 0.175 0.000 2.090 79 R HA -0.115 4.223 4.340 -0.003 0.000 0.228 79 R C 1.917 178.273 176.300 0.092 0.000 1.110 79 R CA 1.314 57.491 56.100 0.128 0.000 0.973 79 R CB -0.207 30.139 30.300 0.078 0.000 0.869 79 R HN 0.180 nan 8.270 nan 0.000 0.440 80 N N 0.760 119.491 118.700 0.051 0.000 2.309 80 N HA -0.107 4.632 4.740 -0.003 0.000 0.182 80 N C 1.376 176.917 175.510 0.051 0.000 1.018 80 N CA 0.890 53.957 53.050 0.028 0.000 0.876 80 N CB 0.061 38.542 38.487 -0.010 0.000 0.972 80 N HN 0.305 nan 8.380 nan 0.000 0.434 81 L N 0.916 122.201 121.223 0.103 0.000 2.612 81 L HA 0.122 4.461 4.340 -0.003 0.000 0.230 81 L C 0.086 177.061 176.870 0.174 0.000 1.140 81 L CA 0.047 54.992 54.840 0.174 0.000 0.896 81 L CB -0.081 42.150 42.059 0.287 0.000 1.065 81 L HN -0.071 nan 8.230 nan 0.000 0.447 82 K N -1.729 118.743 120.400 0.120 0.000 3.230 82 K HA -0.213 4.106 4.320 -0.003 0.000 0.285 82 K C -0.739 175.842 176.600 -0.030 0.000 1.196 82 K CA 0.859 57.164 56.287 0.030 0.000 0.838 82 K CB -2.658 29.822 32.500 -0.033 0.000 1.262 82 K HN 0.238 nan 8.250 nan 0.000 0.492 83 Y N 1.024 121.374 120.300 0.083 0.000 2.320 83 Y HA 0.242 4.792 4.550 0.000 0.000 0.324 83 Y C 1.211 177.134 175.900 0.039 0.000 1.190 83 Y CA -0.607 57.532 58.100 0.065 0.000 1.215 83 Y CB 0.973 39.489 38.460 0.093 0.000 1.221 83 Y HN 0.049 nan 8.280 nan 0.000 0.486 84 E N 2.695 122.979 120.200 0.141 0.000 1.941 84 E HA 0.291 4.639 4.350 -0.003 0.000 0.275 84 E C -1.278 175.369 176.600 0.078 0.000 1.113 84 E CA -0.313 56.138 56.400 0.085 0.000 0.878 84 E CB 0.291 30.023 29.700 0.053 0.000 1.070 84 E HN 0.407 nan 8.360 nan 0.000 0.399 85 V N 5.238 125.195 119.914 0.071 0.000 2.649 85 V HA 0.295 4.413 4.120 -0.003 0.000 0.292 85 V C 0.370 176.468 176.094 0.008 0.000 1.055 85 V CA -0.113 62.200 62.300 0.023 0.000 1.023 85 V CB 1.181 33.034 31.823 0.050 0.000 0.992 85 V HN 0.644 nan 8.190 nan 0.000 0.480 86 R N 3.219 123.707 120.500 -0.019 0.000 2.500 86 R HA 0.397 4.735 4.340 -0.003 0.000 0.299 86 R C -1.145 175.144 176.300 -0.018 0.000 1.038 86 R CA -0.668 55.428 56.100 -0.007 0.000 0.903 86 R CB 1.382 31.685 30.300 0.006 0.000 1.177 86 R HN 0.676 nan 8.270 nan 0.000 0.455 87 N N 1.703 120.398 118.700 -0.009 0.000 2.479 87 N HA 0.253 4.991 4.740 -0.003 0.000 0.285 87 N C -1.049 174.457 175.510 -0.005 0.000 1.075 87 N CA -0.250 52.794 53.050 -0.010 0.000 0.967 87 N CB 0.998 39.483 38.487 -0.004 0.000 1.137 87 N HN 0.125 nan 8.380 nan 0.000 0.472 88 K N 1.324 121.720 120.400 -0.006 0.000 2.545 88 K HA 0.436 4.755 4.320 -0.003 0.000 0.252 88 K C -1.397 175.199 176.600 -0.008 0.000 0.948 88 K CA -0.611 55.674 56.287 -0.002 0.000 0.827 88 K CB 0.988 33.492 32.500 0.008 0.000 1.128 88 K HN 0.507 nan 8.250 nan 0.000 0.429 89 N N 1.736 120.427 118.700 -0.014 0.000 2.417 89 N HA 0.295 5.033 4.740 -0.003 0.000 0.300 89 N C -1.450 174.035 175.510 -0.042 0.000 1.102 89 N CA -0.581 52.454 53.050 -0.026 0.000 0.886 89 N CB 1.003 39.476 38.487 -0.024 0.000 1.203 89 N HN 0.462 nan 8.380 nan 0.000 0.496 90 D N 0.986 121.343 120.400 -0.072 0.000 3.091 90 D HA -0.171 4.467 4.640 -0.003 0.000 0.215 90 D C -0.917 175.337 176.300 -0.078 0.000 1.214 90 D CA 0.740 54.673 54.000 -0.113 0.000 0.870 90 D CB -0.394 40.339 40.800 -0.112 0.000 0.874 90 D HN 0.249 nan 8.370 nan 0.000 0.393 91 L N 1.541 122.729 121.223 -0.058 0.000 2.317 91 L HA 0.318 4.656 4.340 -0.003 0.000 0.281 91 L C 1.578 178.444 176.870 -0.007 0.000 1.024 91 L CA -0.341 54.487 54.840 -0.019 0.000 0.810 91 L CB 1.656 43.721 42.059 0.011 0.000 1.240 91 L HN 0.260 nan 8.230 nan 0.000 0.427 92 T N -0.249 114.311 114.554 0.010 0.000 2.788 92 T HA 0.195 4.543 4.350 -0.003 0.000 0.287 92 T C 1.480 176.218 174.700 0.064 0.000 1.007 92 T CA -0.520 61.604 62.100 0.040 0.000 1.005 92 T CB 0.815 69.707 68.868 0.040 0.000 1.012 92 T HN 0.743 nan 8.240 nan 0.000 0.530 93 R N 0.978 121.530 120.500 0.086 0.000 2.103 93 R HA -0.209 4.129 4.340 -0.003 0.000 0.242 93 R C 1.631 177.973 176.300 0.071 0.000 1.142 93 R CA 2.078 58.227 56.100 0.081 0.000 0.960 93 R CB -0.737 29.608 30.300 0.074 0.000 0.858 93 R HN 0.776 nan 8.270 nan 0.000 0.439 94 E N 1.120 121.356 120.200 0.061 0.000 2.047 94 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 94 E C 1.956 178.585 176.600 0.047 0.000 0.987 94 E CA 1.509 57.941 56.400 0.053 0.000 0.799 94 E CB -0.061 29.665 29.700 0.042 0.000 0.752 94 E HN 0.525 nan 8.360 nan 0.000 0.449 95 E N 0.364 120.588 120.200 0.040 0.000 2.265 95 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 95 E C 1.990 178.616 176.600 0.044 0.000 0.996 95 E CA 0.619 57.037 56.400 0.030 0.000 0.832 95 E CB -0.082 29.630 29.700 0.020 0.000 0.756 95 E HN 0.333 nan 8.360 nan 0.000 0.491 96 I N 0.369 120.979 120.570 0.066 0.000 2.233 96 I HA -0.228 3.940 4.170 -0.003 0.000 0.243 96 I C 2.321 178.509 176.117 0.119 0.000 1.093 96 I CA 0.718 62.075 61.300 0.095 0.000 1.380 96 I CB -0.157 37.909 38.000 0.109 0.000 1.067 96 I HN -0.022 nan 8.210 nan 0.000 0.413 97 V N 0.859 120.850 119.914 0.127 0.000 2.343 97 V HA -0.313 3.805 4.120 -0.003 0.000 0.247 97 V C 2.474 178.572 176.094 0.006 0.000 1.051 97 V CA 2.205 64.609 62.300 0.172 0.000 1.036 97 V CB -0.712 31.228 31.823 0.195 0.000 0.654 97 V HN 0.500 nan 8.190 nan 0.000 0.451 98 E N -0.046 120.147 120.200 -0.010 0.000 2.077 98 E HA -0.270 4.078 4.350 -0.003 0.000 0.193 98 E C 2.171 178.717 176.600 -0.090 0.000 0.989 98 E CA 1.612 57.969 56.400 -0.071 0.000 0.800 98 E CB -0.149 29.533 29.700 -0.031 0.000 0.746 98 E HN 0.456 nan 8.360 nan 0.000 0.452 99 L N 0.555 121.765 121.223 -0.023 0.000 1.994 99 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 99 L C 2.270 179.146 176.870 0.009 0.000 1.071 99 L CA 1.847 56.691 54.840 0.007 0.000 0.745 99 L CB -0.510 41.582 42.059 0.054 0.000 0.892 99 L HN 0.222 nan 8.230 nan 0.000 0.431 100 M N -0.590 119.041 119.600 0.052 0.000 2.108 100 M HA -0.232 4.246 4.480 -0.003 0.000 0.261 100 M C 2.521 178.639 176.300 -0.303 0.000 1.066 100 M CA 1.745 57.125 55.300 0.133 0.000 1.107 100 M CB -1.366 31.464 32.600 0.383 0.000 1.356 100 M HN 0.358 nan 8.290 nan 0.000 0.406 101 R N 0.285 120.337 120.500 -0.747 0.000 2.081 101 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 101 R C 1.577 177.585 176.300 -0.486 0.000 1.131 101 R CA 1.948 57.411 56.100 -1.062 0.000 0.960 101 R CB -0.086 29.581 30.300 -1.055 0.000 0.856 101 R HN 0.284 nan 8.270 nan 0.000 0.436 102 D N -0.552 119.678 120.400 -0.282 0.000 2.117 102 D HA -0.128 4.510 4.640 -0.003 0.000 0.197 102 D C 1.823 178.060 176.300 -0.105 0.000 0.987 102 D CA 1.212 55.118 54.000 -0.158 0.000 0.829 102 D CB 0.097 40.840 40.800 -0.094 0.000 0.961 102 D HN 0.037 nan 8.370 nan 0.000 0.460 103 V N 0.733 120.619 119.914 -0.047 0.000 2.427 103 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 103 V C 2.463 178.597 176.094 0.067 0.000 1.051 103 V CA 1.845 64.186 62.300 0.069 0.000 1.048 103 V CB -0.730 31.241 31.823 0.246 0.000 0.666 103 V HN 0.307 nan 8.190 nan 0.000 0.456 104 S N -0.059 115.533 115.700 -0.181 0.000 2.402 104 S HA -0.169 4.299 4.470 -0.003 0.000 0.229 104 S C 1.806 176.311 174.600 -0.159 0.000 1.021 104 S CA 1.095 59.066 58.200 -0.382 0.000 0.974 104 S CB -0.400 62.262 63.200 -0.897 0.000 0.800 104 S HN 0.611 nan 8.310 nan 0.000 0.484 105 K N 1.026 121.336 120.400 -0.150 0.000 2.487 105 K HA 0.231 4.550 4.320 -0.003 0.000 0.192 105 K C 0.569 177.135 176.600 -0.057 0.000 1.027 105 K CA 0.071 56.300 56.287 -0.098 0.000 1.054 105 K CB 0.139 32.569 32.500 -0.117 0.000 0.824 105 K HN 0.573 nan 8.250 nan 0.000 0.510 106 E N 1.141 121.314 120.200 -0.045 0.000 2.342 106 E HA -0.005 4.344 4.350 -0.003 0.000 0.257 106 E C -0.618 175.906 176.600 -0.125 0.000 1.150 106 E CA -0.239 56.087 56.400 -0.123 0.000 0.926 106 E CB 0.715 30.276 29.700 -0.232 0.000 1.074 106 E HN 0.040 nan 8.360 nan 0.000 0.449 107 D N 0.856 121.151 120.400 -0.176 0.000 2.313 107 D HA 0.043 4.682 4.640 -0.003 0.000 0.239 107 D C -0.204 175.979 176.300 -0.195 0.000 1.142 107 D CA -0.083 53.858 54.000 -0.098 0.000 0.847 107 D CB 0.427 41.193 40.800 -0.056 0.000 1.082 107 D HN 0.536 nan 8.370 nan 0.000 0.480 108 H N 2.308 121.358 119.070 -0.033 0.000 2.542 108 H HA 0.090 4.644 4.556 -0.004 0.000 0.283 108 H C 1.445 176.735 175.328 -0.062 0.000 1.059 108 H CA -0.193 55.829 56.048 -0.044 0.000 1.162 108 H CB 0.721 30.449 29.762 -0.056 0.000 1.539 108 H HN 0.333 nan 8.280 nan 0.000 0.543 109 S N 0.992 116.729 115.700 0.062 0.000 2.423 109 S HA -0.155 4.314 4.470 -0.003 0.000 0.238 109 S C 1.694 176.341 174.600 0.079 0.000 1.028 109 S CA 1.381 59.616 58.200 0.059 0.000 1.000 109 S CB -0.021 63.217 63.200 0.064 0.000 0.797 109 S HN 0.508 nan 8.310 nan 0.000 0.487 110 K N 0.186 120.622 120.400 0.060 0.000 2.373 110 K HA 0.205 4.524 4.320 -0.003 0.000 0.202 110 K C 0.036 176.671 176.600 0.058 0.000 1.025 110 K CA -0.018 56.345 56.287 0.126 0.000 1.115 110 K CB 0.534 33.088 32.500 0.090 0.000 0.858 110 K HN 0.181 nan 8.250 nan 0.000 0.525 111 R N 0.042 120.482 120.500 -0.100 0.000 2.532 111 R HA 0.247 4.585 4.340 -0.003 0.000 0.295 111 R C 0.600 176.637 176.300 -0.437 0.000 0.968 111 R CA -0.308 55.709 56.100 -0.140 0.000 0.916 111 R CB 1.584 31.891 30.300 0.012 0.000 1.124 111 R HN -0.088 nan 8.270 nan 0.000 0.463 112 S N 0.376 115.899 115.700 -0.294 0.000 2.406 112 S HA -0.081 4.388 4.470 -0.003 0.000 0.228 112 S C 0.730 175.218 174.600 -0.187 0.000 1.020 112 S CA 1.209 59.243 58.200 -0.277 0.000 0.965 112 S CB 0.065 63.277 63.200 0.020 0.000 0.798 112 S HN 0.805 nan 8.310 nan 0.000 0.488 113 S N -0.716 114.934 115.700 -0.084 0.000 2.873 113 S HA 0.730 5.199 4.470 -0.003 0.000 0.303 113 S C -1.687 172.998 174.600 0.141 0.000 1.222 113 S CA -0.894 57.304 58.200 -0.002 0.000 0.923 113 S CB 1.333 64.561 63.200 0.048 0.000 1.286 113 S HN 0.154 nan 8.310 nan 0.000 0.571 114 F N 0.540 120.431 119.950 -0.099 0.000 2.604 114 F HA 0.712 5.239 4.527 0.001 0.000 0.316 114 F C -1.868 173.720 175.800 -0.354 0.000 1.136 114 F CA -0.570 57.316 58.000 -0.190 0.000 0.989 114 F CB 1.718 40.527 39.000 -0.319 0.000 1.258 114 F HN 0.603 nan 8.300 nan 0.000 0.451 115 V N 4.827 124.004 119.914 -1.228 0.000 2.604 115 V HA 0.580 4.699 4.120 -0.003 0.000 0.305 115 V C -1.024 174.141 176.094 -1.550 0.000 1.043 115 V CA -0.872 60.681 62.300 -1.245 0.000 0.888 115 V CB 1.710 32.830 31.823 -1.172 0.000 0.995 115 V HN 0.980 nan 8.190 nan 0.000 0.429 116 C N 5.453 123.983 119.300 -1.282 0.000 2.432 116 C HA 0.785 5.243 4.460 -0.003 0.000 0.334 116 C C -0.706 173.980 174.990 -0.507 0.000 1.155 116 C CA -0.205 58.266 59.018 -0.912 0.000 1.335 116 C CB 0.488 27.674 27.740 -0.925 0.000 1.964 116 C HN 0.723 nan 8.230 nan 0.000 0.444 117 V N 7.244 126.948 119.914 -0.351 0.000 2.435 117 V HA 0.555 4.674 4.120 -0.003 0.000 0.290 117 V C -0.265 175.789 176.094 -0.067 0.000 1.030 117 V CA -0.434 61.756 62.300 -0.183 0.000 0.881 117 V CB 1.601 33.318 31.823 -0.177 0.000 0.983 117 V HN 0.765 nan 8.190 nan 0.000 0.445 118 L N 6.005 127.228 121.223 0.001 0.000 2.343 118 L HA 0.590 4.928 4.340 -0.003 0.000 0.278 118 L C -0.938 175.963 176.870 0.051 0.000 0.996 118 L CA -0.333 54.535 54.840 0.047 0.000 0.831 118 L CB 1.646 43.760 42.059 0.091 0.000 1.232 118 L HN 0.446 nan 8.230 nan 0.000 0.413 119 L N 3.307 124.561 121.223 0.052 0.000 2.316 119 L HA 0.714 5.052 4.340 -0.003 0.000 0.280 119 L C -0.030 176.895 176.870 0.090 0.000 1.006 119 L CA -0.001 54.870 54.840 0.050 0.000 0.836 119 L CB 1.661 43.737 42.059 0.029 0.000 1.221 119 L HN 0.692 nan 8.230 nan 0.000 0.418 120 S N 0.636 116.400 115.700 0.107 0.000 2.660 120 S HA 0.385 4.853 4.470 -0.003 0.000 0.264 120 S C -1.293 173.387 174.600 0.132 0.000 1.131 120 S CA -0.763 57.562 58.200 0.209 0.000 0.846 120 S CB 0.997 64.397 63.200 0.334 0.000 1.151 120 S HN 0.575 nan 8.310 nan 0.000 0.486 121 H N 0.006 119.193 119.070 0.195 0.000 2.544 121 H HA 0.667 5.224 4.556 0.003 0.000 0.365 121 H C 0.656 176.150 175.328 0.277 0.000 1.268 121 H CA 0.978 57.040 56.048 0.023 0.000 1.400 121 H CB 1.107 30.620 29.762 -0.416 0.000 1.538 121 H HN 0.993 nan 8.280 nan 0.000 0.597 122 G N 0.257 109.318 108.800 0.434 0.000 2.451 122 G HA2 0.359 4.318 3.960 -0.003 0.000 0.292 122 G HA3 0.359 4.318 3.960 -0.003 0.000 0.292 122 G C -1.355 173.713 174.900 0.280 0.000 1.427 122 G CA -0.677 44.677 45.100 0.425 0.000 0.792 122 G HN 0.511 nan 8.290 nan 0.000 0.498 123 E N -0.870 119.439 120.200 0.182 0.000 2.440 123 E HA 0.465 4.813 4.350 -0.003 0.000 0.263 123 E C -0.978 175.654 176.600 0.054 0.000 0.938 123 E CA -1.004 55.463 56.400 0.112 0.000 0.831 123 E CB 1.837 31.601 29.700 0.105 0.000 1.456 123 E HN 0.448 nan 8.360 nan 0.000 0.427 124 E N 0.213 120.433 120.200 0.033 0.000 2.493 124 E HA 0.116 4.464 4.350 -0.003 0.000 0.255 124 E C 0.620 177.218 176.600 -0.003 0.000 0.999 124 E CA 1.442 57.850 56.400 0.015 0.000 0.934 124 E CB -0.138 29.567 29.700 0.009 0.000 0.940 124 E HN 0.697 nan 8.360 nan 0.000 0.473 125 G N 4.100 112.896 108.800 -0.007 0.000 2.196 125 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.268 125 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.268 125 G C 0.275 175.152 174.900 -0.039 0.000 0.975 125 G CA 0.509 45.593 45.100 -0.026 0.000 0.648 125 G HN 0.512 nan 8.290 nan 0.000 0.538 126 I N -0.025 120.525 120.570 -0.034 0.000 2.569 126 I HA 0.682 4.850 4.170 -0.003 0.000 0.296 126 I C -0.475 175.615 176.117 -0.044 0.000 1.028 126 I CA -1.265 59.986 61.300 -0.081 0.000 1.082 126 I CB 1.879 39.788 38.000 -0.151 0.000 1.264 126 I HN 0.045 nan 8.210 nan 0.000 0.429 127 I N 5.190 125.720 120.570 -0.067 0.000 2.509 127 I HA 0.462 4.630 4.170 -0.003 0.000 0.293 127 I C -1.389 174.722 176.117 -0.010 0.000 1.020 127 I CA -0.257 61.068 61.300 0.041 0.000 1.088 127 I CB 1.493 39.539 38.000 0.076 0.000 1.267 127 I HN 0.218 nan 8.210 nan 0.000 0.430 128 F N 5.700 125.760 119.950 0.182 0.000 2.411 128 F HA 0.643 5.168 4.527 -0.004 0.000 0.355 128 F C 1.076 177.072 175.800 0.326 0.000 1.117 128 F CA 0.102 58.258 58.000 0.260 0.000 1.139 128 F CB 1.318 40.500 39.000 0.303 0.000 1.120 128 F HN 0.577 nan 8.300 nan 0.000 0.493 129 G N 0.775 109.809 108.800 0.389 0.000 2.580 129 G HA2 0.295 4.254 3.960 -0.003 0.000 0.278 129 G HA3 0.295 4.254 3.960 -0.003 0.000 0.278 129 G C 0.881 175.944 174.900 0.272 0.000 1.212 129 G CA -0.036 45.212 45.100 0.247 0.000 0.939 129 G HN 0.682 nan 8.290 nan 0.000 0.513 130 T N -1.845 112.720 114.554 0.018 0.000 2.977 130 T HA -0.153 4.195 4.350 -0.003 0.000 0.271 130 T C 1.523 176.318 174.700 0.159 0.000 1.105 130 T CA 1.633 63.651 62.100 -0.136 0.000 1.116 130 T CB -0.153 68.592 68.868 -0.205 0.000 0.878 130 T HN 0.593 nan 8.240 nan 0.000 0.509 131 N N 1.127 119.962 118.700 0.224 0.000 2.273 131 N HA 0.327 5.065 4.740 -0.003 0.000 0.192 131 N C 0.689 176.372 175.510 0.288 0.000 1.132 131 N CA 0.407 53.626 53.050 0.282 0.000 0.887 131 N CB 0.684 39.304 38.487 0.222 0.000 1.048 131 N HN 0.591 nan 8.380 nan 0.000 0.490 132 G N -0.185 108.806 108.800 0.320 0.000 2.441 132 G HA2 0.445 4.403 3.960 -0.003 0.000 0.294 132 G HA3 0.445 4.403 3.960 -0.003 0.000 0.294 132 G C -3.437 171.540 174.900 0.128 0.000 1.393 132 G CA -0.868 44.407 45.100 0.292 0.000 0.796 132 G HN -0.089 nan 8.290 nan 0.000 0.494 133 P HA 0.482 nan 4.420 nan 0.000 0.271 133 P C -0.686 176.459 177.300 -0.258 0.000 1.218 133 P CA -0.293 62.452 63.100 -0.592 0.000 0.780 133 P CB 1.517 32.903 31.700 -0.524 0.000 0.901 134 V N 2.780 122.543 119.914 -0.252 0.000 2.612 134 V HA 0.165 4.284 4.120 -0.003 0.000 0.301 134 V C -0.564 175.470 176.094 -0.101 0.000 1.059 134 V CA -0.651 61.586 62.300 -0.106 0.000 0.886 134 V CB 1.922 33.731 31.823 -0.022 0.000 1.007 134 V HN 0.449 nan 8.190 nan 0.000 0.426 135 D N 3.051 123.401 120.400 -0.082 0.000 2.443 135 D HA 0.211 4.849 4.640 -0.003 0.000 0.239 135 D C 1.130 177.394 176.300 -0.061 0.000 1.136 135 D CA 0.074 54.028 54.000 -0.077 0.000 0.879 135 D CB 1.263 42.017 40.800 -0.076 0.000 1.195 135 D HN 0.386 nan 8.370 nan 0.000 0.443 136 L N 2.069 123.255 121.223 -0.062 0.000 2.109 136 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 136 L C 2.163 178.968 176.870 -0.108 0.000 1.086 136 L CA 0.942 55.744 54.840 -0.063 0.000 0.760 136 L CB -0.199 41.823 42.059 -0.061 0.000 0.910 136 L HN 0.343 nan 8.230 nan 0.000 0.437 137 K N 0.776 121.108 120.400 -0.114 0.000 2.211 137 K HA -0.246 4.072 4.320 -0.003 0.000 0.204 137 K C 2.025 178.519 176.600 -0.178 0.000 1.047 137 K CA 1.472 57.675 56.287 -0.139 0.000 0.935 137 K CB -0.103 32.330 32.500 -0.113 0.000 0.728 137 K HN 0.081 nan 8.250 nan 0.000 0.452 138 K N -0.026 120.273 120.400 -0.170 0.000 2.097 138 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 138 K C 1.891 178.277 176.600 -0.355 0.000 1.050 138 K CA 1.386 57.516 56.287 -0.261 0.000 0.938 138 K CB -0.060 32.345 32.500 -0.159 0.000 0.718 138 K HN 0.144 nan 8.250 nan 0.000 0.442 139 I N 0.968 121.481 120.570 -0.095 0.000 2.193 139 I HA -0.244 3.924 4.170 -0.003 0.000 0.240 139 I C 2.463 178.707 176.117 0.211 0.000 1.084 139 I CA 1.637 63.033 61.300 0.161 0.000 1.365 139 I CB -0.598 37.546 38.000 0.239 0.000 1.064 139 I HN 0.356 nan 8.210 nan 0.000 0.410 140 T N -1.306 113.213 114.554 -0.058 0.000 2.833 140 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 140 T C 1.693 176.414 174.700 0.036 0.000 1.054 140 T CA 1.335 63.343 62.100 -0.153 0.000 1.135 140 T CB -0.532 68.016 68.868 -0.532 0.000 0.869 140 T HN 0.187 nan 8.240 nan 0.000 0.466 141 N N 1.112 119.723 118.700 -0.147 0.000 2.272 141 N HA -0.002 4.736 4.740 -0.003 0.000 0.185 141 N C 1.223 176.628 175.510 -0.175 0.000 1.014 141 N CA 0.792 53.726 53.050 -0.193 0.000 0.870 141 N CB -0.667 37.631 38.487 -0.315 0.000 0.975 141 N HN 0.444 nan 8.380 nan 0.000 0.433 142 F N -0.493 119.393 119.950 -0.107 0.000 2.408 142 F HA -0.029 4.495 4.527 -0.004 0.000 0.300 142 F C 1.144 176.597 175.800 -0.577 0.000 1.090 142 F CA 0.558 58.333 58.000 -0.376 0.000 1.427 142 F CB -0.528 38.128 39.000 -0.574 0.000 1.070 142 F HN -0.019 nan 8.300 nan 0.000 0.549 143 F N -0.619 119.405 119.950 0.123 0.000 2.639 143 F HA 0.240 4.767 4.527 -0.001 0.000 0.302 143 F C 0.978 176.789 175.800 0.017 0.000 1.097 143 F CA -0.638 57.389 58.000 0.045 0.000 1.294 143 F CB -0.348 38.726 39.000 0.123 0.000 1.027 143 F HN -0.372 nan 8.300 nan 0.000 0.550 144 R N 0.307 120.870 120.500 0.104 0.000 2.679 144 R HA 0.125 4.463 4.340 -0.003 0.000 0.268 144 R C 1.726 178.052 176.300 0.044 0.000 1.044 144 R CA 0.456 56.593 56.100 0.061 0.000 1.105 144 R CB 0.215 30.521 30.300 0.011 0.000 0.989 144 R HN 0.350 nan 8.270 nan 0.000 0.447 145 G N 2.230 111.057 108.800 0.045 0.000 2.550 145 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.222 145 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.222 145 G C 0.927 175.840 174.900 0.020 0.000 1.113 145 G CA 1.452 46.573 45.100 0.035 0.000 0.748 145 G HN 0.831 nan 8.290 nan 0.000 0.585 146 D N 0.087 120.495 120.400 0.012 0.000 2.249 146 D HA 0.007 4.645 4.640 -0.003 0.000 0.205 146 D C 2.266 178.564 176.300 -0.003 0.000 0.962 146 D CA 0.432 54.435 54.000 0.005 0.000 0.860 146 D CB -0.331 40.470 40.800 0.001 0.000 0.955 146 D HN 0.225 nan 8.370 nan 0.000 0.505 147 R N -0.638 119.856 120.500 -0.008 0.000 2.280 147 R HA 0.210 4.548 4.340 -0.003 0.000 0.195 147 R C 0.112 176.388 176.300 -0.040 0.000 0.935 147 R CA 0.127 56.215 56.100 -0.019 0.000 1.033 147 R CB 0.132 30.422 30.300 -0.017 0.000 0.964 147 R HN 0.191 nan 8.270 nan 0.000 0.489 148 C N 1.593 120.873 119.300 -0.034 0.000 3.418 148 C HA 0.366 4.824 4.460 -0.003 0.000 0.238 148 C C 0.904 175.884 174.990 -0.017 0.000 1.205 148 C CA -0.845 58.144 59.018 -0.048 0.000 1.376 148 C CB -0.059 27.627 27.740 -0.090 0.000 1.826 148 C HN 0.367 nan 8.230 nan 0.000 0.513 149 R N 1.565 122.064 120.500 -0.002 0.000 2.105 149 R HA -0.095 4.243 4.340 -0.003 0.000 0.239 149 R C 2.073 178.384 176.300 0.019 0.000 1.135 149 R CA 1.734 57.842 56.100 0.012 0.000 0.967 149 R CB -1.042 29.267 30.300 0.015 0.000 0.861 149 R HN 0.818 nan 8.270 nan 0.000 0.442 150 S N 0.074 115.791 115.700 0.029 0.000 2.603 150 S HA 0.072 4.540 4.470 -0.003 0.000 0.229 150 S C 1.608 176.210 174.600 0.003 0.000 0.972 150 S CA 0.432 58.660 58.200 0.046 0.000 0.935 150 S CB -0.135 63.127 63.200 0.103 0.000 0.769 150 S HN 0.248 nan 8.310 nan 0.000 0.536 151 L N 0.724 121.921 121.223 -0.043 0.000 3.086 151 L HA 0.222 4.560 4.340 -0.003 0.000 0.274 151 L C -0.086 176.768 176.870 -0.028 0.000 1.184 151 L CA -0.190 54.597 54.840 -0.089 0.000 1.002 151 L CB 0.358 42.305 42.059 -0.187 0.000 1.383 151 L HN 0.149 nan 8.230 nan 0.000 0.582 152 T N 0.615 115.172 114.554 0.005 0.000 2.902 152 T HA 0.257 4.605 4.350 -0.003 0.000 0.301 152 T C 1.256 175.989 174.700 0.055 0.000 1.012 152 T CA 1.036 63.157 62.100 0.034 0.000 1.151 152 T CB 0.907 69.798 68.868 0.039 0.000 0.946 152 T HN 0.549 nan 8.240 nan 0.000 0.542 153 G N 2.787 111.636 108.800 0.082 0.000 2.184 153 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.264 153 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.264 153 G C 0.038 175.029 174.900 0.152 0.000 0.975 153 G CA 0.193 45.378 45.100 0.142 0.000 0.642 153 G HN 0.671 nan 8.290 nan 0.000 0.536 154 K N 0.630 121.042 120.400 0.020 0.000 2.208 154 K HA 0.533 4.851 4.320 -0.003 0.000 0.247 154 K C -2.755 173.688 176.600 -0.260 0.000 0.953 154 K CA -2.241 53.972 56.287 -0.123 0.000 0.837 154 K CB 1.864 34.287 32.500 -0.128 0.000 1.131 154 K HN -0.082 nan 8.250 nan 0.000 0.431 155 P HA 0.042 nan 4.420 nan 0.000 0.266 155 P C -1.300 175.902 177.300 -0.164 0.000 1.215 155 P CA 0.005 62.831 63.100 -0.457 0.000 0.763 155 P CB 0.339 31.701 31.700 -0.563 0.000 0.806 156 K N 3.855 124.220 120.400 -0.058 0.000 2.464 156 K HA 0.387 4.705 4.320 -0.003 0.000 0.252 156 K C -0.493 176.090 176.600 -0.028 0.000 1.000 156 K CA -0.450 55.846 56.287 0.015 0.000 0.951 156 K CB 0.842 33.458 32.500 0.194 0.000 1.183 156 K HN 0.393 nan 8.250 nan 0.000 0.445 157 L N 3.020 124.080 121.223 -0.273 0.000 2.289 157 L HA 0.538 4.876 4.340 -0.003 0.000 0.285 157 L C -0.615 175.921 176.870 -0.555 0.000 1.049 157 L CA -0.786 53.900 54.840 -0.256 0.000 0.804 157 L CB 0.281 42.199 42.059 -0.235 0.000 1.195 157 L HN 0.352 nan 8.230 nan 0.000 0.428 158 F N 3.575 123.435 119.950 -0.149 0.000 2.445 158 F HA 0.513 5.037 4.527 -0.004 0.000 0.348 158 F C 0.110 175.850 175.800 -0.099 0.000 1.125 158 F CA -0.467 57.446 58.000 -0.145 0.000 0.983 158 F CB 1.394 40.342 39.000 -0.087 0.000 1.198 158 F HN 0.270 nan 8.300 nan 0.000 0.436 159 I N 5.360 125.915 120.570 -0.026 0.000 2.304 159 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 159 I C -0.767 175.369 176.117 0.032 0.000 1.018 159 I CA -0.541 60.761 61.300 0.002 0.000 1.260 159 I CB 0.966 38.950 38.000 -0.027 0.000 1.390 159 I HN 0.338 nan 8.210 nan 0.000 0.475 160 I N 6.144 126.746 120.570 0.054 0.000 2.382 160 I HA 0.219 4.387 4.170 -0.003 0.000 0.285 160 I C -0.154 175.991 176.117 0.046 0.000 1.007 160 I CA -0.498 60.838 61.300 0.059 0.000 1.142 160 I CB 1.432 39.474 38.000 0.069 0.000 1.289 160 I HN 0.450 nan 8.210 nan 0.000 0.453 161 Q N 6.142 125.967 119.800 0.042 0.000 2.368 161 Q HA 0.870 5.208 4.340 -0.003 0.000 0.256 161 Q C -1.064 174.961 176.000 0.042 0.000 0.980 161 Q CA -0.315 55.508 55.803 0.033 0.000 0.887 161 Q CB 1.294 30.045 28.738 0.021 0.000 1.221 161 Q HN 0.820 nan 8.270 nan 0.000 0.458 162 A N 2.392 125.238 122.820 0.045 0.000 2.522 162 A HA 0.478 4.797 4.320 -0.003 0.000 0.294 162 A C -0.913 176.711 177.584 0.066 0.000 1.001 162 A CA -0.722 51.354 52.037 0.064 0.000 0.642 162 A CB 0.214 19.276 19.000 0.105 0.000 1.326 162 A HN 0.717 nan 8.150 nan 0.000 0.435 163 C N 0.025 119.378 119.300 0.088 0.000 2.649 163 C HA 0.585 5.043 4.460 -0.003 0.000 0.377 163 C C 1.481 176.516 174.990 0.076 0.000 1.321 163 C CA -0.095 58.969 59.018 0.076 0.000 2.368 163 C CB 0.119 27.912 27.740 0.088 0.000 2.597 163 C HN 0.792 nan 8.230 nan 0.000 0.678 164 R N 0.643 121.176 120.500 0.055 0.000 2.615 164 R HA 0.432 4.770 4.340 -0.003 0.000 0.448 164 R C 0.230 176.552 176.300 0.037 0.000 1.009 164 R CA 0.247 56.374 56.100 0.045 0.000 1.111 164 R CB 0.653 30.972 30.300 0.032 0.000 1.461 164 R HN 1.023 nan 8.270 nan 0.000 0.587 165 G N -0.063 108.761 108.800 0.040 0.000 2.362 165 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.288 165 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.288 165 G C -0.172 174.743 174.900 0.024 0.000 1.305 165 G CA -0.254 44.864 45.100 0.029 0.000 0.910 165 G HN -0.025 nan 8.290 nan 0.000 0.518 166 T N -2.053 112.510 114.554 0.015 0.000 3.266 166 T HA 0.515 4.863 4.350 -0.003 0.000 0.278 166 T C 0.106 174.809 174.700 0.006 0.000 1.010 166 T CA 0.096 62.200 62.100 0.008 0.000 0.909 166 T CB 0.913 69.781 68.868 0.001 0.000 1.122 166 T HN 0.444 nan 8.240 nan 0.000 0.536 167 E N 1.376 121.581 120.200 0.008 0.000 2.301 167 E HA 0.595 4.943 4.350 -0.003 0.000 0.275 167 E C -0.840 175.764 176.600 0.007 0.000 1.030 167 E CA -0.719 55.685 56.400 0.006 0.000 0.852 167 E CB 0.793 30.497 29.700 0.007 0.000 1.060 167 E HN 0.460 nan 8.360 nan 0.000 0.401 168 L N 2.836 124.062 121.223 0.005 0.000 2.322 168 L HA 0.373 4.711 4.340 -0.003 0.000 0.281 168 L C -0.341 176.532 176.870 0.004 0.000 1.014 168 L CA -0.837 54.005 54.840 0.004 0.000 0.815 168 L CB 1.673 43.733 42.059 0.003 0.000 1.247 168 L HN 0.403 nan 8.230 nan 0.000 0.421 169 D N 1.594 121.997 120.400 0.005 0.000 2.359 169 D HA 0.173 4.811 4.640 -0.003 0.000 0.230 169 D C 0.415 176.717 176.300 0.003 0.000 1.118 169 D CA -0.351 53.652 54.000 0.004 0.000 0.844 169 D CB 1.574 42.377 40.800 0.005 0.000 1.059 169 D HN 0.548 nan 8.370 nan 0.000 0.493 170 C N 2.961 122.262 119.300 0.003 0.000 2.468 170 C HA 0.381 4.839 4.460 -0.003 0.000 0.277 170 C C 1.410 176.401 174.990 0.002 0.000 1.400 170 C CA 0.580 59.599 59.018 0.002 0.000 1.770 170 C CB -1.308 26.433 27.740 0.001 0.000 1.905 170 C HN 0.884 nan 8.230 nan 0.000 0.519 171 G N 0.416 109.217 108.800 0.002 0.000 2.760 171 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.246 171 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.246 171 G C -1.135 173.766 174.900 0.002 0.000 1.359 171 G CA -0.022 45.080 45.100 0.002 0.000 0.861 171 G HN 0.559 nan 8.290 nan 0.000 0.541 172 I N -0.918 119.653 120.570 0.002 0.000 2.841 172 I HA 0.542 4.710 4.170 -0.003 0.000 0.298 172 I C -0.358 175.760 176.117 0.001 0.000 1.304 172 I CA -0.980 60.321 61.300 0.001 0.000 1.019 172 I CB 1.956 39.957 38.000 0.002 0.000 1.282 172 I HN 0.665 nan 8.210 nan 0.000 0.432 173 E N 4.111 124.311 120.200 0.001 0.000 2.324 173 E HA 0.210 4.558 4.350 -0.003 0.000 0.271 173 E C -0.360 176.240 176.600 0.001 0.000 1.028 173 E CA 0.089 56.489 56.400 0.001 0.000 0.890 173 E CB 0.763 30.463 29.700 0.001 0.000 1.004 173 E HN 0.632 nan 8.360 nan 0.000 0.431 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.868 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658