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 1gzw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.109 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.090 19.000 0.150 0.000 0.831 2 C N 0.964 120.326 119.300 0.103 0.000 3.882 2 C HA 0.601 5.061 4.460 -0.000 0.000 0.340 2 C C 1.390 176.421 174.990 0.068 0.000 1.563 2 C CA 0.929 59.994 59.018 0.080 0.000 1.870 2 C CB -0.511 27.275 27.740 0.076 0.000 2.795 2 C HN 0.988 nan 8.230 nan 0.000 0.692 3 G N 0.456 109.304 108.800 0.080 0.000 2.583 3 G HA2 0.485 4.445 3.960 -0.000 0.000 0.280 3 G HA3 0.485 4.445 3.960 -0.000 0.000 0.280 3 G C -0.556 174.366 174.900 0.037 0.000 1.376 3 G CA -0.594 44.540 45.100 0.056 0.000 1.043 3 G HN 0.527 nan 8.290 nan 0.000 0.538 4 L N -0.263 120.966 121.223 0.010 0.000 2.514 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 4 L C -0.703 176.160 176.870 -0.012 0.000 1.223 4 L CA -0.207 54.630 54.840 -0.004 0.000 0.864 4 L CB 0.661 42.703 42.059 -0.027 0.000 1.118 4 L HN 0.111 nan 8.230 nan 0.000 0.494 5 V N 5.074 124.979 119.914 -0.015 0.000 2.483 5 V HA 0.712 4.832 4.120 -0.000 0.000 0.297 5 V C -0.080 175.988 176.094 -0.042 0.000 1.027 5 V CA -0.335 61.933 62.300 -0.053 0.000 0.855 5 V CB 1.362 33.202 31.823 0.029 0.000 0.995 5 V HN 0.926 nan 8.190 nan 0.000 0.424 6 A N 3.806 126.563 122.820 -0.104 0.000 2.355 6 A HA 0.958 5.277 4.320 -0.000 0.000 0.317 6 A C -0.097 177.492 177.584 0.008 0.000 1.094 6 A CA -0.374 51.651 52.037 -0.020 0.000 0.764 6 A CB 1.741 20.751 19.000 0.016 0.000 1.230 6 A HN 1.039 nan 8.150 nan 0.000 0.448 7 S N 1.549 117.296 115.700 0.079 0.000 2.634 7 S HA 0.657 5.126 4.470 -0.000 0.000 0.296 7 S C -0.058 174.595 174.600 0.089 0.000 1.104 7 S CA -0.686 57.592 58.200 0.129 0.000 0.920 7 S CB 1.108 64.398 63.200 0.150 0.000 1.111 7 S HN 0.873 nan 8.310 nan 0.000 0.493 8 N N -0.564 118.189 118.700 0.088 0.000 2.747 8 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 8 N C 0.316 175.853 175.510 0.046 0.000 1.107 8 N CA 0.712 53.795 53.050 0.054 0.000 0.707 8 N CB -1.519 36.985 38.487 0.029 0.000 1.054 8 N HN 0.629 nan 8.380 nan 0.000 0.555 9 L N 1.267 122.545 121.223 0.091 0.000 2.079 9 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 9 L C 1.171 178.101 176.870 0.100 0.000 1.081 9 L CA 2.200 57.123 54.840 0.140 0.000 0.752 9 L CB -0.514 41.673 42.059 0.213 0.000 0.896 9 L HN 0.540 nan 8.230 nan 0.000 0.433 10 N N -1.429 117.328 118.700 0.094 0.000 2.721 10 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 10 N C -0.432 175.165 175.510 0.143 0.000 1.072 10 N CA 0.700 53.802 53.050 0.086 0.000 0.710 10 N CB -1.446 37.056 38.487 0.024 0.000 0.993 10 N HN 0.265 nan 8.380 nan 0.000 0.547 11 L N 0.544 121.900 121.223 0.222 0.000 2.360 11 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 11 L C 0.414 177.513 176.870 0.382 0.000 1.121 11 L CA 0.406 55.434 54.840 0.313 0.000 0.845 11 L CB 0.477 42.734 42.059 0.330 0.000 1.143 11 L HN 0.116 nan 8.230 nan 0.000 0.452 12 K N 5.444 126.012 120.400 0.280 0.000 2.185 12 K HA 0.538 4.857 4.320 -0.000 0.000 0.240 12 K C -2.441 174.070 176.600 -0.147 0.000 0.983 12 K CA -1.877 54.508 56.287 0.163 0.000 0.873 12 K CB 0.817 33.355 32.500 0.063 0.000 1.118 12 K HN 0.368 nan 8.250 nan 0.000 0.441 13 P HA -0.092 nan 4.420 nan 0.000 0.262 13 P C 0.522 177.580 177.300 -0.404 0.000 1.182 13 P CA 1.195 63.768 63.100 -0.879 0.000 0.761 13 P CB 0.441 31.791 31.700 -0.583 0.000 0.795 14 G N 2.066 110.655 108.800 -0.351 0.000 2.299 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 14 G C 0.034 174.885 174.900 -0.082 0.000 1.027 14 G CA -0.319 44.683 45.100 -0.164 0.000 0.619 14 G HN 0.561 nan 8.290 nan 0.000 0.513 15 E N 0.210 120.380 120.200 -0.050 0.000 2.373 15 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 15 E C 0.032 176.659 176.600 0.045 0.000 1.032 15 E CA 0.077 56.496 56.400 0.031 0.000 0.889 15 E CB 1.548 31.306 29.700 0.098 0.000 0.984 15 E HN 0.356 nan 8.360 nan 0.000 0.425 16 C N 4.605 123.926 119.300 0.034 0.000 2.255 16 C HA 0.394 4.854 4.460 -0.000 0.000 0.326 16 C C -0.510 174.462 174.990 -0.029 0.000 1.258 16 C CA -0.728 58.292 59.018 0.004 0.000 1.676 16 C CB -0.819 26.913 27.740 -0.013 0.000 2.314 16 C HN 0.594 nan 8.230 nan 0.000 0.509 17 L N 7.654 128.840 121.223 -0.061 0.000 2.257 17 L HA 0.574 4.914 4.340 -0.000 0.000 0.290 17 L C -0.002 176.768 176.870 -0.168 0.000 1.044 17 L CA 0.403 55.133 54.840 -0.184 0.000 0.810 17 L CB 0.252 42.214 42.059 -0.163 0.000 1.193 17 L HN 0.680 nan 8.230 nan 0.000 0.425 18 R N 4.444 124.825 120.500 -0.198 0.000 2.343 18 R HA 0.688 5.028 4.340 -0.000 0.000 0.320 18 R C -1.391 174.834 176.300 -0.125 0.000 0.956 18 R CA -0.797 55.229 56.100 -0.123 0.000 0.836 18 R CB 1.906 32.156 30.300 -0.084 0.000 1.151 18 R HN 0.450 nan 8.270 nan 0.000 0.450 19 V N 3.787 123.668 119.914 -0.056 0.000 2.483 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 19 V C -0.174 175.969 176.094 0.083 0.000 1.027 19 V CA -0.818 61.481 62.300 -0.001 0.000 0.855 19 V CB 1.731 33.590 31.823 0.061 0.000 0.995 19 V HN 0.653 nan 8.190 nan 0.000 0.424 20 R N 2.748 123.259 120.500 0.018 0.000 2.494 20 R HA 0.799 5.139 4.340 -0.000 0.000 0.305 20 R C -0.216 176.002 176.300 -0.138 0.000 0.959 20 R CA -0.186 55.929 56.100 0.024 0.000 0.864 20 R CB 2.046 32.342 30.300 -0.007 0.000 1.159 20 R HN 0.928 nan 8.270 nan 0.000 0.446 21 G N 1.979 110.660 108.800 -0.199 0.000 2.684 21 G HA2 0.265 4.225 3.960 -0.000 0.000 0.290 21 G HA3 0.265 4.225 3.960 -0.000 0.000 0.290 21 G C -1.542 173.158 174.900 -0.333 0.000 1.425 21 G CA -0.636 44.072 45.100 -0.654 0.000 0.822 21 G HN 0.538 nan 8.290 nan 0.000 0.482 22 E N -0.053 119.940 120.200 -0.345 0.000 2.134 22 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 22 E C -0.463 176.093 176.600 -0.074 0.000 0.959 22 E CA -0.524 55.797 56.400 -0.132 0.000 0.783 22 E CB 2.399 32.035 29.700 -0.108 0.000 1.095 22 E HN 0.179 nan 8.360 nan 0.000 0.399 23 V N 3.076 122.998 119.914 0.014 0.000 2.455 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.273 23 V C 0.573 176.682 176.094 0.024 0.000 1.045 23 V CA -0.508 61.806 62.300 0.022 0.000 0.976 23 V CB 0.878 32.732 31.823 0.052 0.000 0.993 23 V HN 0.798 nan 8.190 nan 0.000 0.475 24 A N 8.898 131.744 122.820 0.043 0.000 2.561 24 A HA 0.211 4.531 4.320 -0.000 0.000 0.234 24 A C -0.445 177.134 177.584 -0.008 0.000 1.055 24 A CA -0.450 51.602 52.037 0.024 0.000 0.756 24 A CB -0.162 18.868 19.000 0.050 0.000 0.986 24 A HN 0.755 nan 8.150 nan 0.000 0.505 25 P HA -0.168 nan 4.420 nan 0.000 0.218 25 P C 0.328 177.593 177.300 -0.058 0.000 1.148 25 P CA 1.714 64.787 63.100 -0.045 0.000 0.822 25 P CB -0.015 31.668 31.700 -0.029 0.000 0.784 26 D N -0.879 119.503 120.400 -0.029 0.000 2.368 26 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 26 D C 0.464 176.762 176.300 -0.003 0.000 1.112 26 D CA -0.590 53.396 54.000 -0.024 0.000 0.834 26 D CB -0.690 40.106 40.800 -0.006 0.000 0.953 26 D HN 0.027 nan 8.370 nan 0.000 0.505 27 A N 0.828 123.653 122.820 0.007 0.000 2.520 27 A HA 0.128 4.448 4.320 -0.000 0.000 0.245 27 A C 1.031 178.711 177.584 0.159 0.000 1.072 27 A CA -0.135 51.969 52.037 0.111 0.000 0.761 27 A CB 0.367 19.495 19.000 0.213 0.000 1.004 27 A HN 0.152 nan 8.150 nan 0.000 0.499 28 K N 0.735 121.268 120.400 0.223 0.000 2.361 28 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 28 K C 0.123 176.948 176.600 0.375 0.000 1.032 28 K CA 0.896 57.330 56.287 0.245 0.000 1.048 28 K CB 0.122 32.670 32.500 0.081 0.000 0.842 28 K HN 0.932 nan 8.250 nan 0.000 0.526 29 S N -0.294 115.645 115.700 0.398 0.000 2.688 29 S HA 0.480 4.949 4.470 -0.000 0.000 0.266 29 S C -1.520 173.231 174.600 0.252 0.000 1.061 29 S CA -1.287 57.007 58.200 0.157 0.000 0.844 29 S CB 0.585 63.766 63.200 -0.033 0.000 1.103 29 S HN 0.169 nan 8.310 nan 0.000 0.471 30 F N -0.953 118.933 119.950 -0.108 0.000 2.686 30 F HA 0.923 5.450 4.527 0.000 0.000 0.311 30 F C -1.954 173.718 175.800 -0.214 0.000 1.128 30 F CA -1.111 56.841 58.000 -0.081 0.000 0.946 30 F CB 1.115 40.100 39.000 -0.024 0.000 1.336 30 F HN 0.585 nan 8.300 nan 0.000 0.457 31 V N 3.089 123.061 119.914 0.096 0.000 2.789 31 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 31 V C -1.216 174.962 176.094 0.138 0.000 1.073 31 V CA -0.791 61.465 62.300 -0.072 0.000 0.921 31 V CB 2.040 33.874 31.823 0.018 0.000 1.009 31 V HN 0.915 nan 8.190 nan 0.000 0.426 32 L N 4.155 125.424 121.223 0.076 0.000 2.404 32 L HA 0.609 4.949 4.340 -0.000 0.000 0.272 32 L C -1.149 175.800 176.870 0.132 0.000 0.980 32 L CA -0.358 54.585 54.840 0.171 0.000 0.836 32 L CB 1.848 44.014 42.059 0.179 0.000 1.238 32 L HN 0.655 nan 8.230 nan 0.000 0.408 33 N N 5.494 124.284 118.700 0.150 0.000 2.405 33 N HA 0.683 5.423 4.740 -0.000 0.000 0.299 33 N C -1.080 174.500 175.510 0.116 0.000 1.075 33 N CA -0.319 52.849 53.050 0.196 0.000 0.884 33 N CB 2.637 41.312 38.487 0.314 0.000 1.194 33 N HN 0.495 nan 8.380 nan 0.000 0.491 34 L N 0.547 121.855 121.223 0.142 0.000 2.431 34 L HA 0.817 5.157 4.340 -0.000 0.000 0.266 34 L C 0.632 177.589 176.870 0.145 0.000 0.978 34 L CA -0.599 54.299 54.840 0.097 0.000 0.822 34 L CB 2.199 44.266 42.059 0.014 0.000 1.310 34 L HN 0.723 nan 8.230 nan 0.000 0.409 35 G N 1.540 110.443 108.800 0.172 0.000 2.452 35 G HA2 0.107 4.067 3.960 -0.000 0.000 0.224 35 G HA3 0.107 4.067 3.960 -0.000 0.000 0.224 35 G C -0.407 174.557 174.900 0.107 0.000 1.208 35 G CA -0.405 44.758 45.100 0.106 0.000 0.946 35 G HN 0.479 nan 8.290 nan 0.000 0.481 36 K N 0.042 120.455 120.400 0.022 0.000 2.168 36 K HA 0.302 4.622 4.320 -0.000 0.000 0.201 36 K C 0.130 176.672 176.600 -0.097 0.000 1.049 36 K CA 1.555 57.835 56.287 -0.012 0.000 0.974 36 K CB 0.133 32.605 32.500 -0.047 0.000 0.792 36 K HN 0.659 nan 8.250 nan 0.000 0.463 37 D N -2.277 117.938 120.400 -0.309 0.000 2.779 37 D HA -0.038 4.602 4.640 -0.000 0.000 0.331 37 D C 0.363 176.121 176.300 -0.903 0.000 1.331 37 D CA -0.382 53.169 54.000 -0.749 0.000 0.866 37 D CB 0.401 40.963 40.800 -0.396 0.000 1.409 37 D HN -0.128 nan 8.370 nan 0.000 0.486 38 S N -0.850 114.304 115.700 -0.909 0.000 2.440 38 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 38 S C 0.741 175.186 174.600 -0.259 0.000 1.010 38 S CA 0.923 58.860 58.200 -0.438 0.000 0.972 38 S CB -0.630 62.448 63.200 -0.203 0.000 0.774 38 S HN 0.491 nan 8.310 nan 0.000 0.501 39 N N 1.720 120.257 118.700 -0.271 0.000 2.236 39 N HA 0.160 4.900 4.740 -0.000 0.000 0.196 39 N C -0.629 174.730 175.510 -0.251 0.000 1.114 39 N CA 0.086 52.987 53.050 -0.248 0.000 0.859 39 N CB 0.135 38.505 38.487 -0.194 0.000 0.982 39 N HN 0.455 nan 8.380 nan 0.000 0.493 40 N N 1.105 119.674 118.700 -0.220 0.000 2.648 40 N HA 0.284 5.024 4.740 -0.000 0.000 0.261 40 N C -1.146 174.305 175.510 -0.100 0.000 1.138 40 N CA -0.137 52.819 53.050 -0.158 0.000 0.804 40 N CB 1.853 40.266 38.487 -0.123 0.000 1.237 40 N HN -0.020 nan 8.380 nan 0.000 0.532 41 L N 1.373 122.549 121.223 -0.078 0.000 2.305 41 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 41 L C 1.713 178.634 176.870 0.084 0.000 1.013 41 L CA -0.874 53.986 54.840 0.034 0.000 0.819 41 L CB 1.561 43.665 42.059 0.074 0.000 1.227 41 L HN 0.559 nan 8.230 nan 0.000 0.417 42 C N 1.629 120.983 119.300 0.090 0.000 2.514 42 C HA 0.371 4.831 4.460 -0.000 0.000 0.271 42 C C 0.347 175.482 174.990 0.242 0.000 1.399 42 C CA -0.244 58.853 59.018 0.132 0.000 1.765 42 C CB -0.653 27.105 27.740 0.028 0.000 1.893 42 C HN 0.644 nan 8.230 nan 0.000 0.531 43 L N 0.679 122.007 121.223 0.174 0.000 2.596 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 43 L C -1.203 175.765 176.870 0.162 0.000 0.962 43 L CA -0.440 54.474 54.840 0.123 0.000 0.891 43 L CB 0.896 43.000 42.059 0.074 0.000 1.248 43 L HN 0.395 nan 8.230 nan 0.000 0.410 44 H N 4.864 123.962 119.070 0.046 0.000 2.661 44 H HA 0.424 4.980 4.556 -0.000 0.000 0.290 44 H C -1.715 173.601 175.328 -0.019 0.000 1.082 44 H CA -0.437 55.675 56.048 0.106 0.000 1.234 44 H CB 0.627 30.557 29.762 0.280 0.000 1.387 44 H HN 0.499 nan 8.280 nan 0.000 0.476 45 F N 5.509 125.229 119.950 -0.383 0.000 2.371 45 F HA 0.292 4.819 4.527 -0.000 0.000 0.363 45 F C -0.444 174.955 175.800 -0.668 0.000 1.122 45 F CA -0.414 57.329 58.000 -0.429 0.000 1.129 45 F CB 0.341 39.176 39.000 -0.276 0.000 1.173 45 F HN 0.684 nan 8.300 nan 0.000 0.489 46 N N 7.908 125.932 118.700 -1.128 0.000 2.804 46 N HA 0.351 5.091 4.740 -0.000 0.000 0.251 46 N C -2.968 171.908 175.510 -1.056 0.000 1.250 46 N CA -1.849 50.571 53.050 -1.050 0.000 0.820 46 N CB 1.124 39.133 38.487 -0.797 0.000 1.156 46 N HN 0.215 nan 8.380 nan 0.000 0.512 47 P HA 0.140 nan 4.420 nan 0.000 0.276 47 P C -1.023 175.806 177.300 -0.785 0.000 1.243 47 P CA 0.160 62.575 63.100 -1.142 0.000 0.768 47 P CB 0.572 31.193 31.700 -1.798 0.000 0.856 48 R N 3.288 123.524 120.500 -0.440 0.000 2.310 48 R HA 0.370 4.710 4.340 -0.000 0.000 0.324 48 R C 0.384 176.436 176.300 -0.413 0.000 0.955 48 R CA -0.399 55.481 56.100 -0.367 0.000 0.830 48 R CB 0.710 30.870 30.300 -0.234 0.000 1.154 48 R HN 0.433 nan 8.270 nan 0.000 0.458 49 F N 1.143 121.084 119.950 -0.014 0.000 2.147 49 F HA 0.057 4.584 4.527 -0.000 0.000 0.291 49 F C 0.344 176.059 175.800 -0.141 0.000 1.093 49 F CA 0.426 58.387 58.000 -0.065 0.000 1.263 49 F CB 0.320 39.367 39.000 0.079 0.000 1.036 49 F HN 0.386 nan 8.300 nan 0.000 0.481 50 N N -0.329 118.427 118.700 0.092 0.000 2.827 50 N HA 0.568 5.308 4.740 -0.000 0.000 0.240 50 N C -1.530 173.956 175.510 -0.040 0.000 1.352 50 N CA -0.019 53.029 53.050 -0.004 0.000 0.760 50 N CB 1.600 40.095 38.487 0.014 0.000 1.426 50 N HN 0.166 nan 8.380 nan 0.000 0.561 51 A N 0.329 123.095 122.820 -0.091 0.000 2.589 51 A HA 0.612 4.931 4.320 -0.000 0.000 0.296 51 A C -0.354 177.143 177.584 -0.146 0.000 1.062 51 A CA -0.612 51.312 52.037 -0.188 0.000 0.686 51 A CB 0.764 19.634 19.000 -0.216 0.000 1.282 51 A HN 0.643 nan 8.150 nan 0.000 0.404 52 H N 0.303 119.334 119.070 -0.066 0.000 2.822 52 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 52 H C 1.462 176.743 175.328 -0.079 0.000 1.151 52 H CA 2.239 58.241 56.048 -0.078 0.000 1.151 52 H CB -1.378 28.321 29.762 -0.105 0.000 1.343 52 H HN 2.508 nan 8.280 nan 0.000 0.382 53 G N -0.568 108.224 108.800 -0.013 0.000 2.175 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 53 G C -0.100 174.771 174.900 -0.047 0.000 0.982 53 G CA 0.405 45.488 45.100 -0.027 0.000 0.641 53 G HN 0.517 nan 8.290 nan 0.000 0.527 54 D N 0.468 120.832 120.400 -0.059 0.000 2.272 54 D HA 0.744 5.384 4.640 -0.000 0.000 0.247 54 D C 0.269 176.491 176.300 -0.130 0.000 0.990 54 D CA 0.607 54.548 54.000 -0.098 0.000 0.931 54 D CB 1.733 42.463 40.800 -0.116 0.000 1.195 54 D HN 0.785 nan 8.370 nan 0.000 0.477 55 A N 0.768 123.486 122.820 -0.170 0.000 2.371 55 A HA 0.468 4.788 4.320 -0.000 0.000 0.311 55 A C -0.144 177.214 177.584 -0.378 0.000 1.068 55 A CA -0.832 51.078 52.037 -0.212 0.000 0.744 55 A CB 0.183 19.094 19.000 -0.147 0.000 1.239 55 A HN 0.715 nan 8.150 nan 0.000 0.435 56 N N 0.733 119.058 118.700 -0.624 0.000 2.700 56 N HA -0.153 4.587 4.740 -0.000 0.000 0.265 56 N C -0.614 174.186 175.510 -1.182 0.000 0.975 56 N CA 1.339 53.531 53.050 -1.429 0.000 0.800 56 N CB -0.688 37.268 38.487 -0.886 0.000 0.908 56 N HN 0.613 nan 8.380 nan 0.000 0.551 57 T N 0.789 114.897 114.554 -0.744 0.000 2.916 57 T HA 0.454 4.803 4.350 -0.000 0.000 0.298 57 T C 0.145 174.798 174.700 -0.079 0.000 1.031 57 T CA -0.587 61.371 62.100 -0.237 0.000 0.993 57 T CB 1.706 70.445 68.868 -0.216 0.000 1.045 57 T HN 0.087 nan 8.240 nan 0.000 0.454 58 I N 2.992 123.544 120.570 -0.029 0.000 2.352 58 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 58 I C -0.306 175.610 176.117 -0.335 0.000 1.036 58 I CA -0.634 60.495 61.300 -0.285 0.000 1.336 58 I CB 0.974 38.791 38.000 -0.304 0.000 1.407 58 I HN 0.240 nan 8.210 nan 0.000 0.497 59 V N 6.354 126.019 119.914 -0.414 0.000 2.435 59 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 59 V C -0.215 175.661 176.094 -0.363 0.000 1.030 59 V CA -0.431 61.679 62.300 -0.317 0.000 0.881 59 V CB 1.598 33.258 31.823 -0.271 0.000 0.983 59 V HN 0.804 nan 8.190 nan 0.000 0.445 60 C N 4.576 123.718 119.300 -0.262 0.000 2.561 60 C HA 0.803 5.263 4.460 -0.000 0.000 0.319 60 C C 0.094 174.926 174.990 -0.264 0.000 1.198 60 C CA -0.535 58.265 59.018 -0.363 0.000 1.665 60 C CB 1.543 28.975 27.740 -0.512 0.000 2.258 60 C HN 0.954 nan 8.230 nan 0.000 0.493 61 N N 0.022 118.595 118.700 -0.212 0.000 2.927 61 N HA 0.572 5.312 4.740 -0.000 0.000 0.248 61 N C -1.155 174.589 175.510 0.390 0.000 1.443 61 N CA -0.183 53.000 53.050 0.221 0.000 0.870 61 N CB 2.206 40.840 38.487 0.246 0.000 1.444 61 N HN 0.795 nan 8.380 nan 0.000 0.519 62 S N -0.184 115.855 115.700 0.565 0.000 2.607 62 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 62 S C -0.785 173.960 174.600 0.241 0.000 1.086 62 S CA -0.746 57.705 58.200 0.419 0.000 0.995 62 S CB 2.282 65.713 63.200 0.384 0.000 1.084 62 S HN 0.535 nan 8.310 nan 0.000 0.507 63 K N 0.734 121.113 120.400 -0.036 0.000 2.545 63 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 63 K C -2.172 174.294 176.600 -0.224 0.000 0.948 63 K CA -0.343 55.713 56.287 -0.385 0.000 0.827 63 K CB 1.314 33.269 32.500 -0.908 0.000 1.128 63 K HN 0.709 nan 8.250 nan 0.000 0.429 64 D N 2.674 122.967 120.400 -0.179 0.000 2.481 64 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 64 D C 0.406 176.628 176.300 -0.130 0.000 1.109 64 D CA 0.385 54.316 54.000 -0.115 0.000 0.845 64 D CB 1.449 42.218 40.800 -0.052 0.000 1.160 64 D HN 0.801 nan 8.370 nan 0.000 0.534 65 G N 2.671 111.393 108.800 -0.130 0.000 2.283 65 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.280 65 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.280 65 G C 1.089 175.902 174.900 -0.146 0.000 1.029 65 G CA 0.797 45.827 45.100 -0.117 0.000 0.840 65 G HN 1.455 nan 8.290 nan 0.000 0.505 66 G N -1.998 106.670 108.800 -0.220 0.000 2.241 66 G HA2 0.185 4.145 3.960 -0.000 0.000 0.244 66 G HA3 0.185 4.145 3.960 -0.000 0.000 0.244 66 G C 0.772 175.470 174.900 -0.336 0.000 0.998 66 G CA 1.166 46.102 45.100 -0.273 0.000 0.621 66 G HN 2.304 nan 8.290 nan 0.000 0.519 67 A N -0.042 122.630 122.820 -0.247 0.000 2.320 67 A HA 0.598 4.918 4.320 -0.000 0.000 0.287 67 A C 0.003 177.477 177.584 -0.184 0.000 1.181 67 A CA -0.313 51.623 52.037 -0.168 0.000 0.831 67 A CB 0.231 19.193 19.000 -0.062 0.000 1.102 67 A HN 0.538 nan 8.150 nan 0.000 0.513 68 W N 2.076 123.357 121.300 -0.032 0.000 2.238 68 W HA 0.459 5.119 4.660 -0.000 0.000 0.321 68 W C 1.012 177.531 176.519 -0.000 0.000 1.293 68 W CA 0.541 57.868 57.345 -0.030 0.000 1.204 68 W CB 1.181 30.604 29.460 -0.061 0.000 1.167 68 W HN 0.941 nan 8.180 nan 0.000 0.553 69 G N 0.802 109.797 108.800 0.325 0.000 2.574 69 G HA2 0.358 4.318 3.960 -0.000 0.000 0.248 69 G HA3 0.358 4.318 3.960 -0.000 0.000 0.248 69 G C -0.756 174.260 174.900 0.193 0.000 1.422 69 G CA -0.670 44.556 45.100 0.210 0.000 1.051 69 G HN 0.257 nan 8.290 nan 0.000 0.560 70 T N 1.499 116.144 114.554 0.151 0.000 2.749 70 T HA 0.303 4.653 4.350 -0.000 0.000 0.295 70 T C 0.123 174.923 174.700 0.167 0.000 0.936 70 T CA 0.041 62.212 62.100 0.118 0.000 1.060 70 T CB 0.832 69.747 68.868 0.078 0.000 0.904 70 T HN 0.422 nan 8.240 nan 0.000 0.500 71 E N 2.634 122.901 120.200 0.113 0.000 2.408 71 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 71 E C 0.029 176.709 176.600 0.133 0.000 1.110 71 E CA -0.236 56.230 56.400 0.110 0.000 0.929 71 E CB 0.625 30.320 29.700 -0.008 0.000 0.971 71 E HN 0.524 nan 8.360 nan 0.000 0.438 72 Q N 1.455 121.352 119.800 0.162 0.000 2.323 72 Q HA 0.394 4.734 4.340 -0.000 0.000 0.271 72 Q C -0.859 175.150 176.000 0.015 0.000 1.048 72 Q CA -0.588 55.301 55.803 0.143 0.000 0.792 72 Q CB 2.398 31.329 28.738 0.323 0.000 1.280 72 Q HN 0.283 nan 8.270 nan 0.000 0.441 73 R N 1.212 121.692 120.500 -0.032 0.000 2.532 73 R HA 0.361 4.701 4.340 -0.000 0.000 0.295 73 R C -0.367 175.854 176.300 -0.132 0.000 0.968 73 R CA -0.796 55.242 56.100 -0.104 0.000 0.916 73 R CB 1.341 31.586 30.300 -0.091 0.000 1.124 73 R HN 0.462 nan 8.270 nan 0.000 0.463 74 E N 0.796 120.867 120.200 -0.216 0.000 2.280 74 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 74 E C 0.418 176.925 176.600 -0.155 0.000 1.088 74 E CA -0.356 55.885 56.400 -0.264 0.000 0.915 74 E CB 1.252 30.644 29.700 -0.513 0.000 1.141 74 E HN 0.713 nan 8.360 nan 0.000 0.433 75 A N 0.657 123.395 122.820 -0.138 0.000 2.067 75 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 75 A C 0.970 178.435 177.584 -0.199 0.000 1.156 75 A CA 0.925 52.883 52.037 -0.131 0.000 0.683 75 A CB -0.120 18.842 19.000 -0.064 0.000 0.808 75 A HN 0.329 nan 8.150 nan 0.000 0.455 76 V N -6.326 113.415 119.914 -0.289 0.000 3.155 76 V HA 0.840 4.960 4.120 -0.000 0.000 0.313 76 V C -0.666 175.430 176.094 0.003 0.000 1.162 76 V CA -1.128 61.037 62.300 -0.224 0.000 1.048 76 V CB 1.743 33.277 31.823 -0.483 0.000 1.092 76 V HN 0.275 nan 8.190 nan 0.000 0.447 77 F N 2.960 122.845 119.950 -0.109 0.000 2.971 77 F HA 0.590 5.117 4.527 -0.000 0.000 0.373 77 F C -2.405 173.396 175.800 0.002 0.000 1.288 77 F CA -1.266 56.736 58.000 0.004 0.000 1.204 77 F CB 1.899 40.900 39.000 0.001 0.000 1.852 77 F HN 0.514 nan 8.300 nan 0.000 0.624 78 P HA 0.231 nan 4.420 nan 0.000 0.214 78 P C -1.069 175.768 177.300 -0.771 0.000 1.807 78 P CA 0.389 63.221 63.100 -0.446 0.000 0.921 78 P CB -0.449 30.992 31.700 -0.431 0.000 1.835 79 F N 0.305 120.108 119.950 -0.246 0.000 2.629 79 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 79 F C 0.186 176.206 175.800 0.368 0.000 1.081 79 F CA -0.696 57.281 58.000 -0.039 0.000 0.954 79 F CB 2.344 41.176 39.000 -0.279 0.000 1.337 79 F HN -0.058 nan 8.300 nan 0.000 0.474 80 Q N 0.249 120.436 119.800 0.645 0.000 2.426 80 Q HA 0.535 4.875 4.340 -0.000 0.000 0.278 80 Q C -3.307 172.689 176.000 -0.007 0.000 1.007 80 Q CA -2.341 53.660 55.803 0.330 0.000 0.850 80 Q CB 2.397 31.239 28.738 0.174 0.000 1.427 80 Q HN 0.131 nan 8.270 nan 0.000 0.391 81 P HA 0.115 nan 4.420 nan 0.000 0.270 81 P C 0.208 177.428 177.300 -0.133 0.000 1.223 81 P CA 1.134 63.982 63.100 -0.420 0.000 0.785 81 P CB 0.367 31.755 31.700 -0.520 0.000 0.923 82 G N 0.626 109.382 108.800 -0.073 0.000 2.386 82 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.295 82 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.295 82 G C -0.063 174.833 174.900 -0.006 0.000 0.979 82 G CA 0.484 45.565 45.100 -0.032 0.000 1.193 82 G HN 0.828 nan 8.290 nan 0.000 0.508 83 S N -2.550 113.164 115.700 0.022 0.000 2.587 83 S HA 0.705 5.174 4.470 -0.000 0.000 0.269 83 S C -0.646 173.990 174.600 0.061 0.000 1.154 83 S CA -0.503 57.722 58.200 0.043 0.000 0.824 83 S CB 2.310 65.551 63.200 0.069 0.000 1.118 83 S HN 1.120 nan 8.310 nan 0.000 0.462 84 V N 1.259 121.206 119.914 0.056 0.000 2.465 84 V HA 0.792 4.912 4.120 -0.000 0.000 0.279 84 V C 0.443 176.609 176.094 0.120 0.000 1.045 84 V CA 0.228 62.565 62.300 0.062 0.000 0.938 84 V CB 0.703 32.541 31.823 0.025 0.000 0.986 84 V HN 1.290 nan 8.190 nan 0.000 0.467 85 A N 4.309 127.250 122.820 0.201 0.000 2.414 85 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 85 A C -0.721 177.044 177.584 0.302 0.000 1.054 85 A CA -0.633 51.573 52.037 0.281 0.000 0.724 85 A CB 1.622 20.921 19.000 0.498 0.000 1.267 85 A HN 0.795 nan 8.150 nan 0.000 0.418 86 E N 0.962 121.292 120.200 0.216 0.000 2.238 86 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 86 E C -1.200 175.489 176.600 0.149 0.000 0.887 86 E CA -0.704 55.798 56.400 0.171 0.000 0.769 86 E CB 1.988 31.735 29.700 0.078 0.000 1.187 86 E HN 0.838 nan 8.360 nan 0.000 0.416 87 V N 0.206 120.182 119.914 0.104 0.000 2.823 87 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 87 V C -0.796 175.261 176.094 -0.062 0.000 1.072 87 V CA -0.901 61.397 62.300 -0.003 0.000 0.937 87 V CB 1.393 33.126 31.823 -0.149 0.000 1.013 87 V HN 0.770 nan 8.190 nan 0.000 0.430 88 C N 4.743 123.987 119.300 -0.094 0.000 2.340 88 C HA 0.787 5.247 4.460 -0.000 0.000 0.323 88 C C -0.123 174.790 174.990 -0.129 0.000 1.260 88 C CA -0.420 58.541 59.018 -0.095 0.000 1.464 88 C CB 0.011 27.712 27.740 -0.065 0.000 2.156 88 C HN 0.842 nan 8.230 nan 0.000 0.476 89 I N 2.332 122.834 120.570 -0.113 0.000 2.509 89 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 89 I C 0.129 176.242 176.117 -0.006 0.000 1.020 89 I CA 0.119 61.362 61.300 -0.094 0.000 1.088 89 I CB 2.253 40.187 38.000 -0.111 0.000 1.267 89 I HN 0.605 nan 8.210 nan 0.000 0.430 90 T N 5.035 119.609 114.554 0.032 0.000 2.865 90 T HA 0.833 5.183 4.350 -0.000 0.000 0.294 90 T C -1.510 173.324 174.700 0.224 0.000 1.119 90 T CA -0.404 61.759 62.100 0.106 0.000 1.007 90 T CB 1.587 70.459 68.868 0.006 0.000 1.225 90 T HN 0.464 nan 8.240 nan 0.000 0.515 91 F N 0.608 120.551 119.950 -0.012 0.000 2.741 91 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 91 F C -1.698 174.106 175.800 0.006 0.000 1.149 91 F CA -1.150 56.851 58.000 0.002 0.000 0.930 91 F CB 0.659 39.673 39.000 0.022 0.000 1.312 91 F HN 0.681 nan 8.300 nan 0.000 0.450 92 D N -0.149 120.233 120.400 -0.029 0.000 2.732 92 D HA 0.323 4.963 4.640 -0.000 0.000 0.292 92 D C 0.485 176.853 176.300 0.114 0.000 1.135 92 D CA -0.236 53.686 54.000 -0.131 0.000 1.071 92 D CB 0.833 41.583 40.800 -0.083 0.000 1.457 92 D HN 0.617 nan 8.370 nan 0.000 0.547 93 Q N -0.382 119.457 119.800 0.065 0.000 2.234 93 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 93 Q C 1.574 177.631 176.000 0.095 0.000 0.980 93 Q CA 2.245 58.114 55.803 0.109 0.000 0.869 93 Q CB -0.549 28.223 28.738 0.056 0.000 0.912 93 Q HN 0.474 nan 8.270 nan 0.000 0.436 94 A N -0.204 122.656 122.820 0.066 0.000 1.924 94 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 94 A C 0.196 177.809 177.584 0.048 0.000 1.198 94 A CA 0.749 52.812 52.037 0.043 0.000 0.657 94 A CB 0.072 19.084 19.000 0.021 0.000 0.852 94 A HN 0.461 nan 8.150 nan 0.000 0.454 95 N N -2.226 116.519 118.700 0.075 0.000 2.416 95 N HA 0.602 5.342 4.740 -0.000 0.000 0.276 95 N C -1.643 173.957 175.510 0.149 0.000 1.261 95 N CA -0.533 52.568 53.050 0.086 0.000 0.790 95 N CB 1.709 40.228 38.487 0.054 0.000 1.554 95 N HN 0.081 nan 8.380 nan 0.000 0.481 96 L N 0.489 121.815 121.223 0.170 0.000 2.334 96 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 96 L C -0.115 176.796 176.870 0.069 0.000 1.036 96 L CA -0.213 54.734 54.840 0.179 0.000 0.807 96 L CB 1.754 43.927 42.059 0.189 0.000 1.231 96 L HN 0.511 nan 8.230 nan 0.000 0.438 97 T N 1.704 116.253 114.554 -0.008 0.000 2.812 97 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 97 T C -0.766 173.783 174.700 -0.251 0.000 0.990 97 T CA -0.439 61.579 62.100 -0.136 0.000 0.960 97 T CB 1.535 70.347 68.868 -0.093 0.000 0.948 97 T HN 0.188 nan 8.240 nan 0.000 0.438 98 V N 3.824 123.420 119.914 -0.530 0.000 2.409 98 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 98 V C -0.030 175.799 176.094 -0.442 0.000 1.020 98 V CA -0.916 61.039 62.300 -0.575 0.000 0.848 98 V CB 1.671 32.963 31.823 -0.885 0.000 0.990 98 V HN 0.719 nan 8.190 nan 0.000 0.430 99 K N 4.858 125.128 120.400 -0.217 0.000 2.206 99 K HA 0.736 5.056 4.320 -0.000 0.000 0.264 99 K C -0.898 175.701 176.600 -0.001 0.000 0.967 99 K CA -0.529 55.708 56.287 -0.083 0.000 0.844 99 K CB 1.208 33.666 32.500 -0.069 0.000 1.099 99 K HN 0.608 nan 8.250 nan 0.000 0.441 100 L N 5.059 126.347 121.223 0.109 0.000 2.416 100 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 100 L C -1.617 175.258 176.870 0.009 0.000 1.065 100 L CA -2.473 52.434 54.840 0.112 0.000 0.798 100 L CB 0.799 42.971 42.059 0.188 0.000 1.267 100 L HN 0.572 nan 8.230 nan 0.000 0.467 101 P HA -0.171 nan 4.420 nan 0.000 0.217 101 P C 0.455 177.712 177.300 -0.072 0.000 1.148 101 P CA 1.172 64.212 63.100 -0.101 0.000 0.828 101 P CB -0.007 31.566 31.700 -0.212 0.000 0.783 102 D N -2.023 118.330 120.400 -0.077 0.000 2.336 102 D HA 0.064 4.704 4.640 -0.000 0.000 0.229 102 D C 1.430 177.757 176.300 0.044 0.000 1.061 102 D CA 0.629 54.617 54.000 -0.021 0.000 0.875 102 D CB -0.996 39.784 40.800 -0.034 0.000 0.904 102 D HN 0.222 nan 8.370 nan 0.000 0.525 103 G N -0.147 108.685 108.800 0.052 0.000 2.179 103 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 103 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 103 G C -0.020 174.943 174.900 0.107 0.000 0.977 103 G CA 0.288 45.424 45.100 0.059 0.000 0.641 103 G HN 0.552 nan 8.290 nan 0.000 0.533 104 Y N 2.560 122.877 120.300 0.028 0.000 2.359 104 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 104 Y C 0.481 176.444 175.900 0.105 0.000 1.143 104 Y CA 0.170 58.312 58.100 0.071 0.000 1.318 104 Y CB 0.619 39.132 38.460 0.089 0.000 1.234 104 Y HN 0.523 nan 8.280 nan 0.000 0.522 105 E N 6.170 126.115 120.200 -0.424 0.000 2.293 105 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 105 E C -1.767 174.619 176.600 -0.356 0.000 0.879 105 E CA -0.896 55.335 56.400 -0.281 0.000 0.756 105 E CB 1.997 31.576 29.700 -0.201 0.000 1.208 105 E HN 0.497 nan 8.360 nan 0.000 0.428 106 F N -0.589 119.268 119.950 -0.154 0.000 2.650 106 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 106 F C -0.952 174.881 175.800 0.055 0.000 1.091 106 F CA -1.300 56.674 58.000 -0.044 0.000 0.962 106 F CB 1.520 40.607 39.000 0.145 0.000 1.363 106 F HN 0.246 nan 8.300 nan 0.000 0.482 107 K N 0.862 121.413 120.400 0.251 0.000 2.208 107 K HA 0.612 4.932 4.320 -0.000 0.000 0.247 107 K C -2.096 174.750 176.600 0.411 0.000 0.953 107 K CA -0.774 55.618 56.287 0.176 0.000 0.837 107 K CB 2.622 35.185 32.500 0.104 0.000 1.131 107 K HN 0.663 nan 8.250 nan 0.000 0.431 108 F N 2.681 122.732 119.950 0.168 0.000 2.547 108 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 108 F C -2.567 173.310 175.800 0.128 0.000 1.121 108 F CA -2.476 55.645 58.000 0.202 0.000 0.911 108 F CB 1.660 40.811 39.000 0.252 0.000 1.179 108 F HN 0.286 nan 8.300 nan 0.000 0.443 109 P HA -0.004 nan 4.420 nan 0.000 0.266 109 P C -0.888 176.274 177.300 -0.229 0.000 1.195 109 P CA 0.165 63.069 63.100 -0.326 0.000 0.768 109 P CB 0.435 31.914 31.700 -0.368 0.000 0.838 110 N N 2.838 121.514 118.700 -0.039 0.000 2.868 110 N HA 0.062 4.802 4.740 -0.000 0.000 0.252 110 N C 0.598 176.114 175.510 0.011 0.000 1.130 110 N CA -0.013 53.063 53.050 0.044 0.000 1.026 110 N CB -0.244 38.307 38.487 0.107 0.000 1.335 110 N HN 0.178 nan 8.380 nan 0.000 0.516 111 R N 1.445 121.942 120.500 -0.005 0.000 2.307 111 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 111 R C 0.598 176.908 176.300 0.017 0.000 1.000 111 R CA 0.544 56.641 56.100 -0.005 0.000 1.023 111 R CB 0.332 30.628 30.300 -0.006 0.000 0.908 111 R HN 0.310 nan 8.270 nan 0.000 0.473 112 L N 0.108 121.349 121.223 0.028 0.000 2.640 112 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 112 L C -0.343 176.540 176.870 0.022 0.000 1.123 112 L CA 0.395 55.245 54.840 0.017 0.000 0.900 112 L CB -0.398 41.667 42.059 0.010 0.000 1.146 112 L HN 0.172 nan 8.230 nan 0.000 0.484 113 N N -1.156 117.566 118.700 0.036 0.000 2.721 113 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 113 N C -0.416 175.137 175.510 0.073 0.000 1.072 113 N CA -0.027 53.055 53.050 0.053 0.000 0.710 113 N CB -1.466 37.043 38.487 0.036 0.000 0.993 113 N HN 0.040 nan 8.380 nan 0.000 0.547 114 L N 0.966 122.229 121.223 0.067 0.000 2.453 114 L HA 0.043 4.383 4.340 -0.000 0.000 0.272 114 L C 1.481 178.489 176.870 0.230 0.000 1.182 114 L CA 0.974 55.856 54.840 0.070 0.000 0.858 114 L CB 0.519 42.541 42.059 -0.063 0.000 1.120 114 L HN 0.172 nan 8.230 nan 0.000 0.474 115 E N 1.862 122.193 120.200 0.219 0.000 2.498 115 E HA 0.457 4.807 4.350 -0.000 0.000 0.203 115 E C -0.350 176.467 176.600 0.361 0.000 1.013 115 E CA 0.043 56.612 56.400 0.282 0.000 0.927 115 E CB 0.691 30.474 29.700 0.139 0.000 1.012 115 E HN 0.656 nan 8.360 nan 0.000 0.482 116 A N 1.054 124.056 122.820 0.303 0.000 2.577 116 A HA 0.532 4.852 4.320 -0.000 0.000 0.297 116 A C -1.450 176.162 177.584 0.046 0.000 1.060 116 A CA -0.653 51.545 52.037 0.269 0.000 0.697 116 A CB 0.984 20.082 19.000 0.164 0.000 1.281 116 A HN 0.097 nan 8.150 nan 0.000 0.402 117 I N 1.964 122.535 120.570 0.002 0.000 2.355 117 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 117 I C 0.246 176.397 176.117 0.057 0.000 0.999 117 I CA -0.345 60.907 61.300 -0.079 0.000 1.163 117 I CB 1.782 39.647 38.000 -0.226 0.000 1.316 117 I HN 0.850 nan 8.210 nan 0.000 0.454 118 N N 3.913 122.661 118.700 0.081 0.000 2.220 118 N HA 0.074 4.814 4.740 -0.000 0.000 0.195 118 N C -0.713 174.905 175.510 0.180 0.000 1.123 118 N CA -0.129 52.993 53.050 0.119 0.000 0.874 118 N CB 0.668 39.213 38.487 0.097 0.000 0.995 118 N HN 0.509 nan 8.380 nan 0.000 0.498 119 Y N 1.260 121.576 120.300 0.027 0.000 2.425 119 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 119 Y C -1.273 174.653 175.900 0.043 0.000 0.969 119 Y CA -1.114 57.007 58.100 0.036 0.000 1.052 119 Y CB 1.154 39.627 38.460 0.021 0.000 1.215 119 Y HN -0.226 nan 8.280 nan 0.000 0.451 120 M N 5.482 124.713 119.600 -0.614 0.000 2.433 120 M HA 0.856 5.336 4.480 -0.000 0.000 0.290 120 M C -2.150 173.761 176.300 -0.649 0.000 1.173 120 M CA -0.534 54.480 55.300 -0.477 0.000 0.905 120 M CB 2.105 34.606 32.600 -0.166 0.000 1.692 120 M HN 0.860 nan 8.290 nan 0.000 0.462 121 A N 2.786 125.376 122.820 -0.383 0.000 2.517 121 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 121 A C -1.707 175.901 177.584 0.040 0.000 1.050 121 A CA -0.391 51.534 52.037 -0.186 0.000 0.694 121 A CB 1.452 20.355 19.000 -0.161 0.000 1.277 121 A HN 1.105 nan 8.150 nan 0.000 0.400 122 A N 1.819 124.699 122.820 0.100 0.000 2.337 122 A HA 0.791 5.111 4.320 -0.000 0.000 0.331 122 A C -0.165 177.537 177.584 0.198 0.000 1.137 122 A CA -0.219 51.952 52.037 0.224 0.000 0.807 122 A CB 0.586 19.753 19.000 0.277 0.000 1.250 122 A HN 1.053 nan 8.150 nan 0.000 0.468 123 D N 0.404 120.950 120.400 0.244 0.000 2.478 123 D HA 0.348 4.988 4.640 -0.000 0.000 0.274 123 D C 1.216 177.624 176.300 0.180 0.000 1.234 123 D CA 0.171 54.290 54.000 0.198 0.000 1.069 123 D CB 0.060 40.980 40.800 0.201 0.000 1.113 123 D HN 0.448 nan 8.370 nan 0.000 0.571 124 G N -1.302 107.586 108.800 0.145 0.000 2.625 124 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 124 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 124 G C 0.635 175.610 174.900 0.124 0.000 1.132 124 G CA 0.291 45.460 45.100 0.114 0.000 0.782 124 G HN 0.479 nan 8.290 nan 0.000 0.538 125 D N -1.045 119.467 120.400 0.186 0.000 2.369 125 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 125 D C -0.641 175.797 176.300 0.229 0.000 1.077 125 D CA -0.208 53.913 54.000 0.203 0.000 0.842 125 D CB 0.545 41.502 40.800 0.263 0.000 0.947 125 D HN 0.216 nan 8.370 nan 0.000 0.509 126 F N 2.038 121.991 119.950 0.005 0.000 2.646 126 F HA 0.258 4.785 4.527 0.000 0.000 0.364 126 F C -0.248 175.513 175.800 -0.066 0.000 1.137 126 F CA -1.194 56.727 58.000 -0.131 0.000 1.085 126 F CB 0.897 39.831 39.000 -0.109 0.000 1.331 126 F HN -0.428 nan 8.300 nan 0.000 0.472 127 K N 7.656 127.863 120.400 -0.321 0.000 2.273 127 K HA 0.364 4.684 4.320 -0.000 0.000 0.287 127 K C -0.212 176.081 176.600 -0.510 0.000 1.089 127 K CA -0.324 55.779 56.287 -0.306 0.000 0.909 127 K CB 0.284 32.681 32.500 -0.173 0.000 1.123 127 K HN 0.674 nan 8.250 nan 0.000 0.473 128 I N 5.469 125.758 120.570 -0.468 0.000 2.598 128 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 128 I C 1.163 177.127 176.117 -0.255 0.000 1.140 128 I CA 0.148 61.187 61.300 -0.435 0.000 1.420 128 I CB 0.662 38.506 38.000 -0.259 0.000 1.387 128 I HN 0.552 nan 8.210 nan 0.000 0.553 129 K N 4.203 124.464 120.400 -0.232 0.000 2.365 129 K HA 0.232 4.552 4.320 -0.000 0.000 0.195 129 K C -0.160 176.386 176.600 -0.091 0.000 1.079 129 K CA 0.410 56.615 56.287 -0.137 0.000 0.979 129 K CB 0.483 32.909 32.500 -0.123 0.000 0.929 129 K HN 0.650 nan 8.250 nan 0.000 0.523 130 C N 0.486 119.731 119.300 -0.093 0.000 3.090 130 C HA 0.603 5.063 4.460 -0.000 0.000 0.347 130 C C -1.640 173.312 174.990 -0.065 0.000 1.147 130 C CA -0.558 58.426 59.018 -0.056 0.000 1.305 130 C CB 1.099 28.815 27.740 -0.041 0.000 1.692 130 C HN 0.028 nan 8.230 nan 0.000 0.506 131 V N 4.413 124.296 119.914 -0.052 0.000 2.623 131 V HA 0.892 5.012 4.120 -0.000 0.000 0.304 131 V C 0.180 176.204 176.094 -0.117 0.000 1.054 131 V CA 0.010 62.239 62.300 -0.119 0.000 0.882 131 V CB 1.500 33.262 31.823 -0.103 0.000 1.002 131 V HN 1.293 nan 8.190 nan 0.000 0.424 132 A N 4.226 126.904 122.820 -0.238 0.000 2.435 132 A HA 0.974 5.294 4.320 -0.000 0.000 0.304 132 A C -1.489 175.902 177.584 -0.321 0.000 1.064 132 A CA -0.422 51.545 52.037 -0.117 0.000 0.727 132 A CB 1.380 20.362 19.000 -0.030 0.000 1.284 132 A HN 0.607 nan 8.150 nan 0.000 0.415 133 F N 1.612 121.568 119.950 0.011 0.000 2.427 133 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 133 F C -0.311 175.495 175.800 0.011 0.000 1.125 133 F CA -0.578 57.431 58.000 0.016 0.000 0.989 133 F CB 1.755 40.767 39.000 0.020 0.000 1.165 133 F HN 0.487 nan 8.300 nan 0.000 0.442 134 D N 0.000 120.476 120.400 0.127 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 54.047 54.000 0.079 0.000 0.868 134 D CB 0.000 40.819 40.800 0.031 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683