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 2d2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcNRLEQILV KTQWAQSYGE AENRAAFSRD LFSELFNIQG SSRALFSGVG DATA SEQUENCE VDDMNSAAFT AHCLRVTGAL NRLISQLDQQ ATINADLAHL AGQHASRNLD DATA SEQUENCE ASNFAAMGQA VMSVVPTHLD CFNQHAWGEc YERIASGISG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.270 62.300 -0.049 0.000 1.235 1 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 2 c N 5.217 123.769 118.600 -0.080 0.000 2.345 2 c HA 0.544 5.114 4.570 -0.000 0.000 0.349 2 c C 1.029 175.074 174.090 -0.074 0.000 1.130 2 c CA -0.262 56.009 56.329 -0.096 0.000 1.574 2 c CB -2.010 40.429 42.510 -0.119 0.000 2.108 2 c HN 0.704 nan 8.230 nan 0.000 0.516 3 N N 4.783 123.450 118.700 -0.055 0.000 2.285 3 N HA 0.207 4.947 4.740 -0.000 0.000 0.262 3 N C 1.146 176.630 175.510 -0.043 0.000 1.299 3 N CA -0.221 52.806 53.050 -0.038 0.000 0.930 3 N CB 0.466 38.943 38.487 -0.016 0.000 1.157 3 N HN 0.520 nan 8.380 nan 0.000 0.532 4 R N -0.532 119.949 120.500 -0.030 0.000 2.091 4 R HA -0.035 4.305 4.340 -0.000 0.000 0.238 4 R C 1.824 178.107 176.300 -0.028 0.000 1.136 4 R CA 1.351 57.433 56.100 -0.029 0.000 0.959 4 R CB -1.261 29.027 30.300 -0.019 0.000 0.856 4 R HN 0.630 nan 8.270 nan 0.000 0.437 5 L N 0.154 121.365 121.223 -0.020 0.000 2.127 5 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 5 L C 2.129 178.984 176.870 -0.026 0.000 1.080 5 L CA 0.808 55.639 54.840 -0.015 0.000 0.768 5 L CB -0.500 41.557 42.059 -0.002 0.000 0.924 5 L HN 0.135 nan 8.230 nan 0.000 0.444 6 E N 0.229 120.410 120.200 -0.032 0.000 2.267 6 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 6 E C 2.117 178.650 176.600 -0.111 0.000 0.998 6 E CA 0.888 57.255 56.400 -0.056 0.000 0.830 6 E CB -0.042 29.624 29.700 -0.058 0.000 0.751 6 E HN 0.540 nan 8.360 nan 0.000 0.491 7 Q N 0.278 120.019 119.800 -0.098 0.000 2.049 7 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 7 Q C 2.259 178.194 176.000 -0.108 0.000 0.971 7 Q CA 1.012 56.740 55.803 -0.125 0.000 0.833 7 Q CB -0.043 28.640 28.738 -0.092 0.000 0.896 7 Q HN 0.325 nan 8.270 nan 0.000 0.434 8 I N 0.682 121.217 120.570 -0.059 0.000 2.052 8 I HA -0.374 3.796 4.170 -0.000 0.000 0.235 8 I C 2.267 178.375 176.117 -0.015 0.000 1.046 8 I CA 1.320 62.605 61.300 -0.025 0.000 1.308 8 I CB -0.812 37.184 38.000 -0.006 0.000 1.031 8 I HN 0.193 nan 8.210 nan 0.000 0.395 9 L N 0.518 121.736 121.223 -0.007 0.000 2.040 9 L HA -0.325 4.015 4.340 -0.000 0.000 0.228 9 L C 2.703 179.595 176.870 0.037 0.000 1.092 9 L CA 1.892 56.753 54.840 0.036 0.000 0.805 9 L CB -0.828 41.250 42.059 0.032 0.000 0.905 9 L HN 0.184 nan 8.230 nan 0.000 0.443 10 V N -0.490 119.329 119.914 -0.157 0.000 2.220 10 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 10 V C 2.446 178.484 176.094 -0.094 0.000 1.049 10 V CA 2.131 64.195 62.300 -0.394 0.000 1.003 10 V CB -0.698 30.598 31.823 -0.878 0.000 0.634 10 V HN 0.437 nan 8.190 nan 0.000 0.444 11 K N 0.454 120.802 120.400 -0.087 0.000 2.097 11 K HA -0.300 4.020 4.320 -0.000 0.000 0.214 11 K C 2.228 178.929 176.600 0.169 0.000 1.052 11 K CA 2.484 58.793 56.287 0.036 0.000 0.932 11 K CB -0.835 31.669 32.500 0.006 0.000 0.716 11 K HN 0.790 nan 8.250 nan 0.000 0.455 12 T N -0.910 113.729 114.554 0.142 0.000 2.701 12 T HA -0.176 4.174 4.350 -0.000 0.000 0.263 12 T C 2.027 176.876 174.700 0.248 0.000 1.040 12 T CA 1.051 63.251 62.100 0.167 0.000 1.147 12 T CB -0.385 68.557 68.868 0.123 0.000 0.865 12 T HN 0.230 nan 8.240 nan 0.000 0.426 13 Q N -0.371 119.631 119.800 0.337 0.000 2.234 13 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 13 Q C 1.964 178.313 176.000 0.581 0.000 0.980 13 Q CA 1.544 57.632 55.803 0.475 0.000 0.869 13 Q CB -0.249 28.913 28.738 0.707 0.000 0.912 13 Q HN 0.789 nan 8.270 nan 0.000 0.436 14 W N 0.403 121.980 121.300 0.461 0.000 2.407 14 W HA -0.079 4.581 4.660 -0.000 0.000 0.305 14 W C 1.878 178.551 176.519 0.256 0.000 1.196 14 W CA 1.375 58.990 57.345 0.451 0.000 1.311 14 W CB -0.257 29.419 29.460 0.360 0.000 1.135 14 W HN 0.144 nan 8.180 nan 0.000 0.514 15 A N 1.288 124.251 122.820 0.239 0.000 1.858 15 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 15 A C 1.923 179.464 177.584 -0.073 0.000 1.190 15 A CA 1.919 53.971 52.037 0.024 0.000 0.617 15 A CB -1.314 17.757 19.000 0.119 0.000 0.827 15 A HN 0.508 nan 8.150 nan 0.000 0.443 16 Q N -0.710 119.113 119.800 0.038 0.000 2.389 16 Q HA -0.176 4.164 4.340 -0.000 0.000 0.213 16 Q C 2.082 178.059 176.000 -0.037 0.000 0.989 16 Q CA 1.579 57.397 55.803 0.024 0.000 0.891 16 Q CB -0.123 28.678 28.738 0.105 0.000 0.923 16 Q HN 0.728 nan 8.270 nan 0.000 0.455 17 S N -1.206 114.428 115.700 -0.110 0.000 3.200 17 S HA -0.052 4.417 4.470 -0.000 0.000 0.209 17 S C 1.559 175.799 174.600 -0.601 0.000 0.869 17 S CA -0.231 57.841 58.200 -0.214 0.000 0.820 17 S CB -0.643 62.520 63.200 -0.062 0.000 0.834 17 S HN 0.424 nan 8.310 nan 0.000 0.622 18 Y N 2.519 122.151 120.300 -1.114 0.000 2.224 18 Y HA 0.098 4.648 4.550 -0.000 0.000 0.289 18 Y C 2.022 177.321 175.900 -1.001 0.000 1.146 18 Y CA 1.651 58.739 58.100 -1.687 0.000 1.182 18 Y CB -0.993 36.074 38.460 -2.320 0.000 0.983 18 Y HN 0.362 nan 8.280 nan 0.000 0.524 19 G N 0.127 108.512 108.800 -0.692 0.000 2.705 19 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 19 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 19 G C 1.437 176.073 174.900 -0.440 0.000 1.321 19 G CA 0.982 45.786 45.100 -0.494 0.000 0.826 19 G HN 0.491 nan 8.290 nan 0.000 0.595 20 E N 1.019 121.042 120.200 -0.294 0.000 2.086 20 E HA -0.087 4.263 4.350 -0.000 0.000 0.200 20 E C 1.921 178.378 176.600 -0.238 0.000 1.012 20 E CA 0.305 56.578 56.400 -0.212 0.000 0.812 20 E CB -0.418 29.207 29.700 -0.124 0.000 0.743 20 E HN 0.462 nan 8.360 nan 0.000 0.453 21 A N 1.680 124.310 122.820 -0.317 0.000 2.664 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.228 21 A C 1.011 178.458 177.584 -0.227 0.000 1.091 21 A CA 0.809 52.683 52.037 -0.272 0.000 0.793 21 A CB 0.077 18.765 19.000 -0.520 0.000 1.003 21 A HN 0.365 nan 8.150 nan 0.000 0.510 22 E N 0.990 121.122 120.200 -0.115 0.000 1.989 22 E HA -0.163 4.187 4.350 -0.000 0.000 0.214 22 E C 0.462 176.989 176.600 -0.122 0.000 0.915 22 E CA 0.944 57.290 56.400 -0.089 0.000 1.012 22 E CB -0.191 29.493 29.700 -0.027 0.000 0.865 22 E HN 0.903 nan 8.360 nan 0.000 0.577 23 N N 0.674 119.331 118.700 -0.072 0.000 2.462 23 N HA 0.087 4.827 4.740 -0.000 0.000 0.242 23 N C 0.206 175.681 175.510 -0.059 0.000 1.010 23 N CA -0.101 52.906 53.050 -0.071 0.000 0.939 23 N CB 1.169 39.640 38.487 -0.027 0.000 1.127 23 N HN 0.253 nan 8.380 nan 0.000 0.509 24 R N 1.939 122.358 120.500 -0.136 0.000 2.159 24 R HA -0.267 4.073 4.340 -0.000 0.000 0.249 24 R C 1.963 178.318 176.300 0.093 0.000 1.136 24 R CA 2.572 58.624 56.100 -0.080 0.000 0.951 24 R CB -0.735 29.492 30.300 -0.122 0.000 0.876 24 R HN 0.738 nan 8.270 nan 0.000 0.440 25 A N 1.057 123.905 122.820 0.047 0.000 1.971 25 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 25 A C 2.305 179.942 177.584 0.087 0.000 1.182 25 A CA 2.128 54.197 52.037 0.055 0.000 0.649 25 A CB -0.808 18.208 19.000 0.027 0.000 0.818 25 A HN 0.516 nan 8.150 nan 0.000 0.458 26 A N -1.222 121.658 122.820 0.100 0.000 1.819 26 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 26 A C 1.938 179.627 177.584 0.174 0.000 1.226 26 A CA 1.476 53.584 52.037 0.118 0.000 0.608 26 A CB -1.136 17.932 19.000 0.113 0.000 0.877 26 A HN 0.772 nan 8.150 nan 0.000 0.452 27 F N 1.461 121.426 119.950 0.026 0.000 2.064 27 F HA -0.351 4.176 4.527 -0.000 0.000 0.293 27 F C 2.647 178.481 175.800 0.056 0.000 1.086 27 F CA 2.443 60.458 58.000 0.026 0.000 1.242 27 F CB -0.403 38.568 39.000 -0.049 0.000 0.970 27 F HN 0.230 nan 8.300 nan 0.000 0.494 28 S N 0.136 116.025 115.700 0.315 0.000 2.351 28 S HA -0.217 4.253 4.470 -0.000 0.000 0.220 28 S C 1.911 176.536 174.600 0.041 0.000 1.035 28 S CA 1.502 59.802 58.200 0.166 0.000 1.031 28 S CB -0.400 62.859 63.200 0.098 0.000 0.928 28 S HN 0.397 nan 8.310 nan 0.000 0.433 29 R N 1.091 121.615 120.500 0.041 0.000 2.080 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 29 R C 1.951 178.307 176.300 0.093 0.000 1.137 29 R CA 1.620 57.779 56.100 0.097 0.000 0.943 29 R CB -0.760 29.637 30.300 0.162 0.000 0.846 29 R HN 0.315 nan 8.270 nan 0.000 0.431 30 D N 0.881 121.307 120.400 0.043 0.000 2.191 30 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 30 D C 1.784 178.032 176.300 -0.087 0.000 1.007 30 D CA 1.273 55.258 54.000 -0.026 0.000 0.865 30 D CB -0.322 40.438 40.800 -0.067 0.000 0.929 30 D HN 0.044 nan 8.370 nan 0.000 0.447 31 L N -0.310 120.841 121.223 -0.119 0.000 1.948 31 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 31 L C 2.276 179.071 176.870 -0.126 0.000 1.074 31 L CA 1.671 56.427 54.840 -0.139 0.000 0.753 31 L CB -1.024 40.999 42.059 -0.059 0.000 0.888 31 L HN 0.026 nan 8.230 nan 0.000 0.432 32 F N -0.499 119.262 119.950 -0.316 0.000 2.236 32 F HA -0.294 4.233 4.527 -0.000 0.000 0.302 32 F C 2.838 178.214 175.800 -0.705 0.000 1.073 32 F CA 1.416 59.072 58.000 -0.574 0.000 1.336 32 F CB -0.621 38.048 39.000 -0.552 0.000 1.040 32 F HN 0.300 nan 8.300 nan 0.000 0.507 33 S N 0.161 115.783 115.700 -0.131 0.000 2.365 33 S HA -0.290 4.179 4.470 -0.000 0.000 0.221 33 S C 2.039 176.581 174.600 -0.096 0.000 1.037 33 S CA 1.957 60.133 58.200 -0.040 0.000 1.060 33 S CB -0.324 62.888 63.200 0.020 0.000 0.974 33 S HN 0.328 nan 8.310 nan 0.000 0.427 34 E N 0.776 120.901 120.200 -0.125 0.000 2.021 34 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 34 E C 1.989 178.521 176.600 -0.115 0.000 1.015 34 E CA 1.291 57.628 56.400 -0.106 0.000 0.824 34 E CB -0.814 28.804 29.700 -0.137 0.000 0.762 34 E HN 0.392 nan 8.360 nan 0.000 0.454 35 L N 0.159 121.228 121.223 -0.257 0.000 2.113 35 L HA -0.259 4.081 4.340 -0.000 0.000 0.221 35 L C 2.123 179.029 176.870 0.059 0.000 1.084 35 L CA 1.868 56.579 54.840 -0.216 0.000 0.787 35 L CB -0.731 41.032 42.059 -0.492 0.000 0.893 35 L HN 0.270 nan 8.230 nan 0.000 0.440 36 F N -1.080 118.885 119.950 0.026 0.000 2.128 36 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 36 F C 2.224 178.040 175.800 0.027 0.000 1.100 36 F CA 1.014 59.049 58.000 0.058 0.000 1.260 36 F CB -0.453 38.596 39.000 0.082 0.000 1.009 36 F HN 0.190 nan 8.300 nan 0.000 0.476 37 N N 0.946 119.769 118.700 0.205 0.000 2.520 37 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 37 N C 1.413 176.961 175.510 0.064 0.000 1.068 37 N CA 0.756 53.870 53.050 0.106 0.000 0.911 37 N CB -0.071 38.452 38.487 0.061 0.000 0.961 37 N HN 0.445 nan 8.380 nan 0.000 0.446 38 I N -3.285 117.321 120.570 0.060 0.000 4.154 38 I HA 0.229 4.399 4.170 -0.000 0.000 0.334 38 I C -0.061 176.088 176.117 0.053 0.000 1.371 38 I CA -0.090 61.231 61.300 0.035 0.000 1.110 38 I CB 0.761 38.762 38.000 0.002 0.000 1.085 38 I HN -0.137 nan 8.210 nan 0.000 0.398 39 Q N 1.323 121.177 119.800 0.089 0.000 3.793 39 Q HA 0.203 4.543 4.340 -0.000 0.000 0.167 39 Q C 0.604 176.681 176.000 0.130 0.000 0.828 39 Q CA 0.136 55.995 55.803 0.094 0.000 0.847 39 Q CB 1.057 29.849 28.738 0.090 0.000 1.498 39 Q HN 0.447 nan 8.270 nan 0.000 0.471 40 G N 0.696 109.551 108.800 0.092 0.000 2.450 40 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 40 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 40 G C 1.278 176.196 174.900 0.030 0.000 1.130 40 G CA 1.286 46.423 45.100 0.061 0.000 0.760 40 G HN 0.647 nan 8.290 nan 0.000 0.557 41 S N 1.423 117.144 115.700 0.036 0.000 2.407 41 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 41 S C 2.465 177.073 174.600 0.014 0.000 1.036 41 S CA 2.083 60.293 58.200 0.018 0.000 1.013 41 S CB -0.659 62.556 63.200 0.025 0.000 0.820 41 S HN 0.680 nan 8.310 nan 0.000 0.476 42 S N 1.884 117.625 115.700 0.069 0.000 2.395 42 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 42 S C 1.848 176.513 174.600 0.108 0.000 1.027 42 S CA 0.415 58.671 58.200 0.094 0.000 0.965 42 S CB -0.518 62.827 63.200 0.242 0.000 0.812 42 S HN 0.468 nan 8.310 nan 0.000 0.482 43 R N 1.546 122.033 120.500 -0.021 0.000 2.134 43 R HA -0.169 4.171 4.340 -0.000 0.000 0.248 43 R C 2.398 178.566 176.300 -0.221 0.000 1.143 43 R CA 1.780 57.538 56.100 -0.570 0.000 0.957 43 R CB -0.802 29.044 30.300 -0.757 0.000 0.867 43 R HN 0.581 nan 8.270 nan 0.000 0.441 44 A N 0.277 123.019 122.820 -0.130 0.000 2.066 44 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 44 A C 1.834 179.386 177.584 -0.052 0.000 1.157 44 A CA 0.584 52.576 52.037 -0.076 0.000 0.670 44 A CB -0.266 18.695 19.000 -0.066 0.000 0.804 44 A HN 0.334 nan 8.150 nan 0.000 0.453 45 L N -1.447 119.710 121.223 -0.110 0.000 2.549 45 L HA 0.051 4.391 4.340 -0.000 0.000 0.230 45 L C 0.259 176.899 176.870 -0.383 0.000 1.162 45 L CA 1.344 56.028 54.840 -0.260 0.000 0.834 45 L CB -0.702 41.133 42.059 -0.374 0.000 0.947 45 L HN 0.347 nan 8.230 nan 0.000 0.452 46 F N -1.878 118.117 119.950 0.074 0.000 2.850 46 F HA 0.210 4.737 4.527 -0.000 0.000 0.329 46 F C 1.978 177.806 175.800 0.047 0.000 1.182 46 F CA 0.290 58.339 58.000 0.082 0.000 1.270 46 F CB -0.680 38.432 39.000 0.185 0.000 0.979 46 F HN 0.079 nan 8.300 nan 0.000 0.506 47 S N -0.658 115.118 115.700 0.127 0.000 2.420 47 S HA -0.168 4.302 4.470 -0.000 0.000 0.237 47 S C 2.230 176.880 174.600 0.084 0.000 1.023 47 S CA 1.425 59.672 58.200 0.079 0.000 0.991 47 S CB -0.734 62.482 63.200 0.027 0.000 0.792 47 S HN 0.448 nan 8.310 nan 0.000 0.488 48 G N 0.877 109.734 108.800 0.095 0.000 2.650 48 G HA2 0.184 4.144 3.960 -0.000 0.000 0.214 48 G HA3 0.184 4.144 3.960 -0.000 0.000 0.214 48 G C 0.745 175.705 174.900 0.101 0.000 1.136 48 G CA 0.576 45.726 45.100 0.084 0.000 0.789 48 G HN 1.021 nan 8.290 nan 0.000 0.536 49 V N -2.939 117.054 119.914 0.132 0.000 2.737 49 V HA 0.667 4.787 4.120 -0.000 0.000 0.320 49 V C 1.147 177.359 176.094 0.196 0.000 1.174 49 V CA -0.483 61.897 62.300 0.134 0.000 1.355 49 V CB -0.238 31.623 31.823 0.063 0.000 1.558 49 V HN 0.567 nan 8.190 nan 0.000 0.618 50 G N 1.704 110.590 108.800 0.143 0.000 2.337 50 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.290 50 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.290 50 G C 0.811 175.767 174.900 0.093 0.000 1.003 50 G CA 1.222 46.392 45.100 0.117 0.000 0.825 50 G HN 1.714 nan 8.290 nan 0.000 0.509 51 V N -2.812 117.181 119.914 0.132 0.000 2.794 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.260 51 V C 2.270 178.223 176.094 -0.235 0.000 1.103 51 V CA 2.348 64.633 62.300 -0.025 0.000 1.125 51 V CB -0.360 31.546 31.823 0.139 0.000 0.702 51 V HN 0.327 nan 8.190 nan 0.000 0.494 52 D N 0.873 121.197 120.400 -0.126 0.000 2.106 52 D HA -0.106 4.534 4.640 -0.000 0.000 0.191 52 D C 0.976 177.171 176.300 -0.176 0.000 0.997 52 D CA 2.109 56.032 54.000 -0.129 0.000 0.834 52 D CB -0.257 40.502 40.800 -0.068 0.000 0.956 52 D HN 0.672 nan 8.370 nan 0.000 0.448 53 D N -0.599 119.695 120.400 -0.176 0.000 2.460 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 53 D C 0.762 176.884 176.300 -0.297 0.000 1.079 53 D CA -0.192 53.704 54.000 -0.174 0.000 0.864 53 D CB 0.644 41.401 40.800 -0.072 0.000 1.048 53 D HN -0.115 nan 8.370 nan 0.000 0.523 54 M N 1.815 121.157 119.600 -0.430 0.000 2.632 54 M HA -0.020 4.460 4.480 -0.000 0.000 0.256 54 M C 0.485 176.796 176.300 0.018 0.000 1.080 54 M CA 0.594 55.543 55.300 -0.584 0.000 1.084 54 M CB 0.093 32.475 32.600 -0.365 0.000 1.439 54 M HN 0.257 nan 8.290 nan 0.000 0.509 55 N N 0.491 119.200 118.700 0.015 0.000 2.275 55 N HA 0.090 4.830 4.740 -0.000 0.000 0.236 55 N C -0.085 175.473 175.510 0.081 0.000 1.154 55 N CA 0.038 53.133 53.050 0.075 0.000 0.866 55 N CB 0.541 39.050 38.487 0.036 0.000 1.093 55 N HN 0.228 nan 8.380 nan 0.000 0.515 56 S N -0.708 115.056 115.700 0.107 0.000 2.652 56 S HA 0.601 5.071 4.470 -0.000 0.000 0.270 56 S C 1.478 176.145 174.600 0.112 0.000 1.243 56 S CA -0.443 57.815 58.200 0.096 0.000 0.999 56 S CB 1.972 65.226 63.200 0.090 0.000 0.973 56 S HN 0.131 nan 8.310 nan 0.000 0.544 57 A N 1.652 124.517 122.820 0.075 0.000 1.858 57 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 57 A C 2.414 180.041 177.584 0.071 0.000 1.190 57 A CA 1.761 53.834 52.037 0.059 0.000 0.617 57 A CB -1.784 17.241 19.000 0.041 0.000 0.827 57 A HN 1.350 nan 8.150 nan 0.000 0.443 58 A N -0.986 121.884 122.820 0.084 0.000 1.884 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 58 A C 2.105 179.765 177.584 0.127 0.000 1.197 58 A CA 2.002 54.095 52.037 0.094 0.000 0.637 58 A CB -0.892 18.167 19.000 0.099 0.000 0.827 58 A HN 0.714 nan 8.150 nan 0.000 0.450 59 F N 1.265 121.215 119.950 -0.001 0.000 2.051 59 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 59 F C 2.630 178.401 175.800 -0.049 0.000 1.122 59 F CA 2.445 60.429 58.000 -0.026 0.000 1.201 59 F CB -0.894 38.095 39.000 -0.019 0.000 0.978 59 F HN 0.235 nan 8.300 nan 0.000 0.472 60 T N 0.827 115.401 114.554 0.033 0.000 2.737 60 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 60 T C 2.164 176.766 174.700 -0.164 0.000 1.040 60 T CA 1.379 63.413 62.100 -0.109 0.000 1.142 60 T CB -0.999 67.885 68.868 0.025 0.000 0.861 60 T HN 0.392 nan 8.240 nan 0.000 0.456 61 A N 0.815 123.586 122.820 -0.082 0.000 2.024 61 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 61 A C 1.971 179.476 177.584 -0.132 0.000 1.164 61 A CA 2.242 54.236 52.037 -0.071 0.000 0.643 61 A CB -0.801 18.188 19.000 -0.018 0.000 0.806 61 A HN 0.744 nan 8.150 nan 0.000 0.451 62 H N -1.122 117.755 119.070 -0.322 0.000 2.276 62 H HA -0.112 4.444 4.556 -0.000 0.000 0.307 62 H C 2.136 177.127 175.328 -0.562 0.000 1.061 62 H CA 2.105 57.910 56.048 -0.405 0.000 1.336 62 H CB -0.516 28.947 29.762 -0.498 0.000 1.396 62 H HN 0.388 nan 8.280 nan 0.000 0.503 63 C N 0.878 119.736 119.300 -0.737 0.000 2.391 63 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 63 C C 2.820 177.588 174.990 -0.370 0.000 1.191 63 C CA 1.213 59.710 59.018 -0.868 0.000 1.808 63 C CB -1.395 25.866 27.740 -0.798 0.000 2.095 63 C HN 0.532 nan 8.230 nan 0.000 0.478 64 L N 0.319 121.394 121.223 -0.246 0.000 1.948 64 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 64 L C 2.857 179.673 176.870 -0.091 0.000 1.074 64 L CA 1.727 56.518 54.840 -0.082 0.000 0.753 64 L CB -0.787 41.239 42.059 -0.054 0.000 0.888 64 L HN 0.264 nan 8.230 nan 0.000 0.432 65 R N -0.459 119.940 120.500 -0.169 0.000 2.178 65 R HA -0.220 4.120 4.340 -0.000 0.000 0.257 65 R C 2.053 178.278 176.300 -0.125 0.000 1.163 65 R CA 1.667 57.672 56.100 -0.158 0.000 0.981 65 R CB -0.900 29.246 30.300 -0.257 0.000 0.878 65 R HN 0.260 nan 8.270 nan 0.000 0.454 66 V N 0.335 120.150 119.914 -0.166 0.000 2.249 66 V HA -0.208 3.912 4.120 -0.000 0.000 0.239 66 V C 2.625 178.745 176.094 0.043 0.000 1.038 66 V CA 2.224 64.513 62.300 -0.019 0.000 1.005 66 V CB -0.713 31.176 31.823 0.111 0.000 0.646 66 V HN 0.550 nan 8.190 nan 0.000 0.455 67 T N -1.227 113.380 114.554 0.088 0.000 2.946 67 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 67 T C 1.743 176.462 174.700 0.032 0.000 1.104 67 T CA 1.682 63.855 62.100 0.122 0.000 1.114 67 T CB -0.622 68.382 68.868 0.226 0.000 0.867 67 T HN 0.498 nan 8.240 nan 0.000 0.513 68 G N 1.189 110.029 108.800 0.067 0.000 2.456 68 G HA2 0.212 4.172 3.960 -0.000 0.000 0.213 68 G HA3 0.212 4.172 3.960 -0.000 0.000 0.213 68 G C 1.963 176.889 174.900 0.043 0.000 1.215 68 G CA 0.656 45.814 45.100 0.097 0.000 0.805 68 G HN 0.683 nan 8.290 nan 0.000 0.537 69 A N 0.530 123.357 122.820 0.012 0.000 1.908 69 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 69 A C 2.403 179.959 177.584 -0.047 0.000 1.181 69 A CA 1.511 53.547 52.037 -0.000 0.000 0.627 69 A CB -0.651 18.360 19.000 0.019 0.000 0.818 69 A HN 0.360 nan 8.150 nan 0.000 0.445 70 L N -0.205 120.975 121.223 -0.072 0.000 2.263 70 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 70 L C 2.336 178.980 176.870 -0.376 0.000 1.111 70 L CA 1.722 56.441 54.840 -0.202 0.000 0.773 70 L CB -0.310 41.638 42.059 -0.185 0.000 0.906 70 L HN 0.658 nan 8.230 nan 0.000 0.439 71 N N 0.197 118.785 118.700 -0.188 0.000 2.258 71 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 71 N C 1.813 177.289 175.510 -0.058 0.000 1.029 71 N CA 0.658 53.661 53.050 -0.079 0.000 0.857 71 N CB 0.064 38.704 38.487 0.256 0.000 1.008 71 N HN 0.301 nan 8.380 nan 0.000 0.433 72 R N 0.351 120.842 120.500 -0.015 0.000 2.397 72 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 72 R C 0.939 177.208 176.300 -0.052 0.000 1.102 72 R CA 0.888 56.980 56.100 -0.014 0.000 1.040 72 R CB -0.012 30.287 30.300 -0.002 0.000 0.844 72 R HN 0.225 nan 8.270 nan 0.000 0.478 73 L N -0.072 121.087 121.223 -0.107 0.000 2.435 73 L HA 0.236 4.576 4.340 -0.000 0.000 0.195 73 L C 2.110 178.882 176.870 -0.162 0.000 1.072 73 L CA 0.653 55.419 54.840 -0.124 0.000 0.833 73 L CB -0.226 41.751 42.059 -0.138 0.000 1.081 73 L HN 0.108 nan 8.230 nan 0.000 0.485 74 I N -0.183 120.233 120.570 -0.257 0.000 2.335 74 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 74 I C 2.415 178.441 176.117 -0.150 0.000 1.129 74 I CA 1.575 62.708 61.300 -0.280 0.000 1.402 74 I CB -0.770 36.937 38.000 -0.489 0.000 1.069 74 I HN 0.366 nan 8.210 nan 0.000 0.424 75 S N 0.398 116.043 115.700 -0.091 0.000 2.387 75 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 75 S C 1.888 176.465 174.600 -0.037 0.000 1.026 75 S CA 0.676 58.859 58.200 -0.027 0.000 0.972 75 S CB -0.302 62.905 63.200 0.012 0.000 0.814 75 S HN 0.301 nan 8.310 nan 0.000 0.477 76 Q N 0.754 120.522 119.800 -0.052 0.000 2.403 76 Q HA 0.399 4.739 4.340 -0.000 0.000 0.203 76 Q C 1.652 177.616 176.000 -0.059 0.000 0.932 76 Q CA 0.141 55.916 55.803 -0.047 0.000 0.945 76 Q CB -0.762 27.950 28.738 -0.044 0.000 1.045 76 Q HN 0.588 nan 8.270 nan 0.000 0.511 77 L N 0.841 122.017 121.223 -0.079 0.000 2.129 77 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 77 L C 1.607 178.436 176.870 -0.068 0.000 1.087 77 L CA 1.839 56.626 54.840 -0.089 0.000 0.757 77 L CB -0.518 41.470 42.059 -0.119 0.000 0.896 77 L HN 0.432 nan 8.230 nan 0.000 0.434 78 D N -1.551 118.817 120.400 -0.053 0.000 2.234 78 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 78 D C 0.877 177.156 176.300 -0.035 0.000 0.962 78 D CA 0.380 54.356 54.000 -0.041 0.000 0.855 78 D CB -0.192 40.589 40.800 -0.032 0.000 0.951 78 D HN 0.247 nan 8.370 nan 0.000 0.500 79 Q N 1.479 121.259 119.800 -0.034 0.000 2.664 79 Q HA 0.094 4.434 4.340 -0.000 0.000 0.223 79 Q C 1.253 177.234 176.000 -0.031 0.000 1.298 79 Q CA -0.047 55.739 55.803 -0.028 0.000 0.965 79 Q CB 1.217 29.939 28.738 -0.026 0.000 1.510 79 Q HN 0.298 nan 8.270 nan 0.000 0.567 80 Q N 1.228 121.010 119.800 -0.030 0.000 2.029 80 Q HA -0.216 4.123 4.340 -0.000 0.000 0.209 80 Q C 1.636 177.620 176.000 -0.026 0.000 0.999 80 Q CA 2.077 57.862 55.803 -0.030 0.000 0.857 80 Q CB -0.274 28.448 28.738 -0.027 0.000 0.926 80 Q HN 0.655 nan 8.270 nan 0.000 0.415 81 A N 0.209 123.016 122.820 -0.021 0.000 1.933 81 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 81 A C 2.338 179.912 177.584 -0.016 0.000 1.175 81 A CA 2.048 54.075 52.037 -0.017 0.000 0.628 81 A CB -0.708 18.284 19.000 -0.014 0.000 0.814 81 A HN 0.444 nan 8.150 nan 0.000 0.444 82 T N -0.253 114.289 114.554 -0.019 0.000 2.770 82 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 82 T C 1.855 176.542 174.700 -0.021 0.000 1.039 82 T CA 1.242 63.331 62.100 -0.020 0.000 1.142 82 T CB -0.301 68.554 68.868 -0.022 0.000 0.868 82 T HN 0.435 nan 8.240 nan 0.000 0.435 83 I N 1.083 121.636 120.570 -0.028 0.000 2.546 83 I HA -0.153 4.017 4.170 -0.000 0.000 0.255 83 I C 1.849 177.951 176.117 -0.024 0.000 1.163 83 I CA 1.067 62.348 61.300 -0.032 0.000 1.457 83 I CB -0.052 37.919 38.000 -0.047 0.000 1.092 83 I HN 0.118 nan 8.210 nan 0.000 0.434 84 N N 1.250 119.937 118.700 -0.021 0.000 2.106 84 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 84 N C 1.899 177.409 175.510 0.000 0.000 1.029 84 N CA 1.652 54.692 53.050 -0.016 0.000 0.848 84 N CB -0.387 38.090 38.487 -0.017 0.000 1.007 84 N HN 0.431 nan 8.380 nan 0.000 0.423 85 A N 0.935 123.757 122.820 0.004 0.000 1.841 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 85 A C 2.014 179.623 177.584 0.042 0.000 1.199 85 A CA 2.104 54.153 52.037 0.020 0.000 0.621 85 A CB -1.206 17.799 19.000 0.008 0.000 0.835 85 A HN 0.322 nan 8.150 nan 0.000 0.445 86 D N -0.226 120.187 120.400 0.021 0.000 2.157 86 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 86 D C 1.806 178.149 176.300 0.072 0.000 1.004 86 D CA 1.714 55.734 54.000 0.034 0.000 0.854 86 D CB -0.379 40.419 40.800 -0.002 0.000 0.936 86 D HN 0.390 nan 8.370 nan 0.000 0.446 87 L N -0.138 121.105 121.223 0.033 0.000 2.079 87 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 87 L C 2.583 179.481 176.870 0.045 0.000 1.081 87 L CA 1.333 56.188 54.840 0.025 0.000 0.752 87 L CB -0.375 41.678 42.059 -0.010 0.000 0.896 87 L HN 0.072 nan 8.230 nan 0.000 0.433 88 A N -0.880 121.971 122.820 0.051 0.000 1.873 88 A HA -0.303 4.017 4.320 -0.000 0.000 0.215 88 A C 2.084 179.713 177.584 0.075 0.000 1.186 88 A CA 1.851 53.917 52.037 0.049 0.000 0.616 88 A CB -0.865 18.160 19.000 0.042 0.000 0.823 88 A HN 0.514 nan 8.150 nan 0.000 0.442 89 H N -0.199 118.886 119.070 0.025 0.000 2.319 89 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 89 H C 1.815 177.182 175.328 0.066 0.000 1.097 89 H CA 2.125 58.195 56.048 0.037 0.000 1.285 89 H CB -0.243 29.536 29.762 0.028 0.000 1.368 89 H HN 0.353 nan 8.280 nan 0.000 0.495 90 L N -0.522 120.794 121.223 0.154 0.000 2.046 90 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 90 L C 2.780 179.750 176.870 0.167 0.000 1.077 90 L CA 1.012 55.946 54.840 0.157 0.000 0.747 90 L CB -0.713 41.424 42.059 0.131 0.000 0.896 90 L HN 0.497 nan 8.230 nan 0.000 0.432 91 A N 0.137 123.011 122.820 0.090 0.000 1.892 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 91 A C 2.088 179.741 177.584 0.115 0.000 1.188 91 A CA 1.847 53.936 52.037 0.086 0.000 0.631 91 A CB -1.288 17.729 19.000 0.028 0.000 0.822 91 A HN 0.470 nan 8.150 nan 0.000 0.447 92 G N -1.518 107.306 108.800 0.040 0.000 3.094 92 G HA2 0.169 4.129 3.960 -0.000 0.000 0.208 92 G HA3 0.169 4.129 3.960 -0.000 0.000 0.208 92 G C 0.957 175.858 174.900 0.001 0.000 1.189 92 G CA 0.338 45.443 45.100 0.009 0.000 0.856 92 G HN 0.643 nan 8.290 nan 0.000 0.510 93 Q N -0.942 118.905 119.800 0.079 0.000 2.189 93 Q HA 0.124 4.464 4.340 -0.000 0.000 0.223 93 Q C 0.329 176.323 176.000 -0.010 0.000 0.828 93 Q CA 0.062 55.880 55.803 0.025 0.000 0.967 93 Q CB 0.658 29.417 28.738 0.034 0.000 1.139 93 Q HN 0.632 nan 8.270 nan 0.000 0.497 94 H N -1.269 117.842 119.070 0.068 0.000 2.916 94 H HA 0.320 4.876 4.556 -0.000 0.000 0.262 94 H C 1.250 176.626 175.328 0.081 0.000 1.178 94 H CA 0.351 56.466 56.048 0.112 0.000 1.090 94 H CB 0.853 30.736 29.762 0.201 0.000 1.657 94 H HN 0.215 nan 8.280 nan 0.000 0.601 95 A N 0.393 123.290 122.820 0.129 0.000 1.929 95 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 95 A C 2.301 179.913 177.584 0.047 0.000 1.176 95 A CA 1.487 53.567 52.037 0.072 0.000 0.628 95 A CB -0.452 18.570 19.000 0.038 0.000 0.816 95 A HN 0.442 nan 8.150 nan 0.000 0.444 96 S N 0.500 116.220 115.700 0.034 0.000 2.349 96 S HA -0.098 4.372 4.470 -0.000 0.000 0.216 96 S C 0.983 175.596 174.600 0.022 0.000 1.033 96 S CA 0.585 58.796 58.200 0.019 0.000 1.021 96 S CB -0.598 62.607 63.200 0.008 0.000 0.968 96 S HN 0.428 nan 8.310 nan 0.000 0.426 97 R N 3.451 123.964 120.500 0.021 0.000 2.502 97 R HA 0.245 4.585 4.340 -0.000 0.000 0.292 97 R C -0.442 175.883 176.300 0.041 0.000 0.998 97 R CA 0.120 56.228 56.100 0.015 0.000 1.056 97 R CB -0.494 29.801 30.300 -0.009 0.000 0.939 97 R HN 0.459 nan 8.270 nan 0.000 0.411 98 N N 4.245 122.958 118.700 0.022 0.000 2.431 98 N HA 0.043 4.783 4.740 -0.000 0.000 0.265 98 N C -0.572 174.966 175.510 0.048 0.000 1.184 98 N CA 0.334 53.401 53.050 0.029 0.000 0.943 98 N CB 0.632 39.126 38.487 0.011 0.000 1.080 98 N HN 0.316 nan 8.380 nan 0.000 0.477 99 L N 1.913 123.185 121.223 0.081 0.000 2.362 99 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 99 L C 0.103 177.017 176.870 0.073 0.000 0.998 99 L CA -1.166 53.755 54.840 0.136 0.000 0.820 99 L CB 1.751 44.011 42.059 0.335 0.000 1.270 99 L HN 0.466 nan 8.230 nan 0.000 0.415 100 D N 1.865 122.312 120.400 0.078 0.000 2.466 100 D HA 0.373 5.012 4.640 -0.000 0.000 0.262 100 D C 0.660 176.982 176.300 0.037 0.000 1.177 100 D CA -0.602 53.417 54.000 0.032 0.000 1.035 100 D CB 1.250 42.073 40.800 0.038 0.000 1.105 100 D HN 0.480 nan 8.370 nan 0.000 0.551 101 A N -0.604 122.215 122.820 -0.002 0.000 2.276 101 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 101 A C 1.427 179.064 177.584 0.088 0.000 1.230 101 A CA 0.529 52.565 52.037 -0.002 0.000 0.844 101 A CB -0.912 18.062 19.000 -0.043 0.000 0.860 101 A HN 0.498 nan 8.150 nan 0.000 0.486 102 S N -1.053 114.710 115.700 0.104 0.000 2.524 102 S HA 0.039 4.509 4.470 -0.000 0.000 0.215 102 S C 1.219 175.904 174.600 0.142 0.000 0.986 102 S CA 0.154 58.418 58.200 0.106 0.000 0.911 102 S CB -0.164 63.079 63.200 0.071 0.000 0.805 102 S HN 0.487 nan 8.310 nan 0.000 0.501 103 N N 1.465 120.290 118.700 0.208 0.000 2.258 103 N HA 0.206 4.946 4.740 -0.000 0.000 0.183 103 N C 1.040 176.692 175.510 0.237 0.000 1.029 103 N CA 0.899 54.075 53.050 0.210 0.000 0.857 103 N CB -0.598 38.035 38.487 0.243 0.000 1.008 103 N HN 0.331 nan 8.380 nan 0.000 0.433 104 F N 1.975 121.977 119.950 0.086 0.000 2.134 104 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 104 F C 2.417 178.350 175.800 0.221 0.000 1.097 104 F CA 0.818 58.903 58.000 0.141 0.000 1.264 104 F CB -0.904 38.134 39.000 0.064 0.000 1.001 104 F HN 0.018 nan 8.300 nan 0.000 0.479 105 A N -0.507 122.519 122.820 0.343 0.000 2.067 105 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 105 A C 2.317 179.991 177.584 0.150 0.000 1.158 105 A CA 1.458 53.646 52.037 0.252 0.000 0.661 105 A CB -1.017 18.084 19.000 0.168 0.000 0.801 105 A HN 0.299 nan 8.150 nan 0.000 0.452 106 A N -0.995 121.895 122.820 0.116 0.000 1.903 106 A HA 0.139 4.459 4.320 -0.000 0.000 0.213 106 A C 2.065 179.621 177.584 -0.047 0.000 1.185 106 A CA 1.674 53.733 52.037 0.037 0.000 0.628 106 A CB -0.445 18.586 19.000 0.052 0.000 0.830 106 A HN 0.515 nan 8.150 nan 0.000 0.446 107 M N 0.908 120.476 119.600 -0.054 0.000 2.065 107 M HA -0.057 4.423 4.480 -0.000 0.000 0.259 107 M C 1.891 177.985 176.300 -0.344 0.000 1.071 107 M CA 2.238 57.432 55.300 -0.178 0.000 1.109 107 M CB -1.253 31.264 32.600 -0.138 0.000 1.313 107 M HN 0.257 nan 8.290 nan 0.000 0.408 108 G N -0.925 107.537 108.800 -0.564 0.000 2.586 108 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 108 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 108 G C 1.436 176.049 174.900 -0.479 0.000 1.128 108 G CA 0.691 45.024 45.100 -1.278 0.000 0.774 108 G HN 0.664 nan 8.290 nan 0.000 0.543 109 Q N -0.685 118.969 119.800 -0.243 0.000 2.259 109 Q HA 0.220 4.560 4.340 -0.000 0.000 0.201 109 Q C 2.974 178.874 176.000 -0.166 0.000 0.938 109 Q CA 0.626 56.348 55.803 -0.134 0.000 0.872 109 Q CB 0.018 28.720 28.738 -0.061 0.000 0.971 109 Q HN 0.438 nan 8.270 nan 0.000 0.494 110 A N 0.193 122.894 122.820 -0.198 0.000 1.877 110 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 110 A C 2.211 179.655 177.584 -0.234 0.000 1.186 110 A CA 1.237 53.149 52.037 -0.208 0.000 0.620 110 A CB -0.778 18.074 19.000 -0.247 0.000 0.822 110 A HN 0.213 nan 8.150 nan 0.000 0.443 111 V N -0.018 119.738 119.914 -0.263 0.000 2.233 111 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 111 V C 2.501 178.445 176.094 -0.250 0.000 1.050 111 V CA 2.301 64.468 62.300 -0.222 0.000 1.010 111 V CB -0.577 31.124 31.823 -0.204 0.000 0.637 111 V HN 0.606 nan 8.190 nan 0.000 0.444 112 M N 0.353 119.810 119.600 -0.239 0.000 2.748 112 M HA -0.058 4.422 4.480 -0.000 0.000 0.241 112 M C 1.706 177.836 176.300 -0.284 0.000 1.080 112 M CA 1.182 56.336 55.300 -0.242 0.000 1.068 112 M CB -0.256 32.323 32.600 -0.036 0.000 1.536 112 M HN 0.586 nan 8.290 nan 0.000 0.540 113 S N -2.319 113.229 115.700 -0.253 0.000 2.524 113 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 113 S C 1.473 175.925 174.600 -0.246 0.000 1.040 113 S CA -0.270 57.798 58.200 -0.219 0.000 0.915 113 S CB -0.076 63.033 63.200 -0.150 0.000 0.831 113 S HN 0.225 nan 8.310 nan 0.000 0.492 114 V N 2.135 121.886 119.914 -0.270 0.000 2.256 114 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 114 V C 2.574 178.558 176.094 -0.183 0.000 1.036 114 V CA 1.582 63.725 62.300 -0.262 0.000 1.008 114 V CB -0.658 30.925 31.823 -0.401 0.000 0.648 114 V HN 0.403 nan 8.190 nan 0.000 0.453 115 V N 1.684 121.437 119.914 -0.269 0.000 2.220 115 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 115 V C 0.318 176.181 176.094 -0.386 0.000 1.056 115 V CA 2.877 65.017 62.300 -0.265 0.000 1.016 115 V CB -2.299 29.183 31.823 -0.568 0.000 0.639 115 V HN 0.546 nan 8.190 nan 0.000 0.446 116 P HA -0.185 nan 4.420 nan 0.000 0.221 116 P C 1.648 178.777 177.300 -0.286 0.000 1.145 116 P CA 2.251 64.904 63.100 -0.745 0.000 0.795 116 P CB -0.390 30.643 31.700 -1.112 0.000 0.775 117 T N -3.706 110.709 114.554 -0.232 0.000 2.867 117 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 117 T C 1.492 176.089 174.700 -0.171 0.000 1.057 117 T CA 1.169 63.152 62.100 -0.195 0.000 1.136 117 T CB -1.425 67.293 68.868 -0.250 0.000 0.874 117 T HN 0.238 nan 8.240 nan 0.000 0.466 118 H N 0.533 119.558 119.070 -0.075 0.000 2.547 118 H HA 0.500 5.056 4.556 -0.000 0.000 0.266 118 H C 0.337 175.654 175.328 -0.019 0.000 0.988 118 H CA 0.048 56.084 56.048 -0.020 0.000 1.147 118 H CB -0.162 29.626 29.762 0.044 0.000 1.365 118 H HN 0.337 nan 8.280 nan 0.000 0.589 119 L N -0.927 120.339 121.223 0.071 0.000 2.283 119 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 119 L C 0.502 177.413 176.870 0.069 0.000 1.027 119 L CA -0.759 54.130 54.840 0.082 0.000 0.828 119 L CB 1.968 44.099 42.059 0.120 0.000 1.380 119 L HN -0.040 nan 8.230 nan 0.000 0.425 120 D N -0.492 119.957 120.400 0.082 0.000 2.240 120 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 120 D C -0.236 176.124 176.300 0.100 0.000 0.963 120 D CA 0.937 54.980 54.000 0.072 0.000 0.863 120 D CB 0.566 41.403 40.800 0.060 0.000 0.973 120 D HN 0.373 nan 8.370 nan 0.000 0.501 121 C N 0.757 120.140 119.300 0.138 0.000 2.535 121 C HA 0.613 5.073 4.460 -0.000 0.000 0.319 121 C C -0.804 174.353 174.990 0.279 0.000 1.171 121 C CA -1.107 58.014 59.018 0.170 0.000 1.394 121 C CB 0.855 28.672 27.740 0.129 0.000 1.990 121 C HN 0.221 nan 8.230 nan 0.000 0.466 122 F N 2.752 122.755 119.950 0.088 0.000 2.630 122 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 122 F C -1.143 174.740 175.800 0.138 0.000 1.184 122 F CA -0.481 57.586 58.000 0.111 0.000 1.011 122 F CB 0.856 39.847 39.000 -0.014 0.000 1.268 122 F HN 0.570 nan 8.300 nan 0.000 0.480 123 N N 5.436 123.919 118.700 -0.363 0.000 2.439 123 N HA 0.161 4.901 4.740 -0.000 0.000 0.243 123 N C 0.864 176.049 175.510 -0.540 0.000 1.088 123 N CA -0.250 52.596 53.050 -0.340 0.000 0.940 123 N CB 1.324 39.795 38.487 -0.027 0.000 1.180 123 N HN 0.764 nan 8.380 nan 0.000 0.505 124 Q N 1.721 121.136 119.800 -0.641 0.000 1.954 124 Q HA -0.337 4.003 4.340 -0.000 0.000 0.215 124 Q C 1.404 177.410 176.000 0.009 0.000 1.026 124 Q CA 2.041 57.652 55.803 -0.320 0.000 0.881 124 Q CB -0.524 28.178 28.738 -0.061 0.000 0.977 124 Q HN 0.769 nan 8.270 nan 0.000 0.416 125 H N -0.809 118.243 119.070 -0.030 0.000 2.287 125 H HA -0.185 4.371 4.556 -0.000 0.000 0.292 125 H C 1.743 177.105 175.328 0.057 0.000 1.068 125 H CA 2.817 58.882 56.048 0.028 0.000 1.192 125 H CB -0.949 28.817 29.762 0.007 0.000 1.360 125 H HN 0.412 nan 8.280 nan 0.000 0.516 126 A N -0.288 122.573 122.820 0.067 0.000 2.001 126 A HA -0.295 4.025 4.320 -0.000 0.000 0.224 126 A C 2.356 179.895 177.584 -0.075 0.000 1.203 126 A CA 2.266 54.284 52.037 -0.033 0.000 0.667 126 A CB -1.543 17.457 19.000 0.000 0.000 0.823 126 A HN 0.725 nan 8.150 nan 0.000 0.473 127 W N -0.872 120.394 121.300 -0.056 0.000 2.444 127 W HA 0.161 4.821 4.660 -0.000 0.000 0.308 127 W C 2.640 179.192 176.519 0.054 0.000 1.183 127 W CA 1.277 58.654 57.345 0.053 0.000 1.340 127 W CB -0.942 28.634 29.460 0.192 0.000 1.138 127 W HN 0.346 nan 8.180 nan 0.000 0.510 128 G N 0.136 109.086 108.800 0.250 0.000 2.513 128 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 128 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 128 G C 1.290 176.218 174.900 0.046 0.000 1.160 128 G CA 1.705 46.907 45.100 0.170 0.000 0.767 128 G HN 0.204 nan 8.290 nan 0.000 0.571 129 E N -0.258 119.856 120.200 -0.143 0.000 2.033 129 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 129 E C 2.700 179.239 176.600 -0.102 0.000 1.011 129 E CA 1.557 57.854 56.400 -0.171 0.000 0.815 129 E CB -0.743 28.806 29.700 -0.253 0.000 0.755 129 E HN 0.457 nan 8.360 nan 0.000 0.451 130 c N -0.237 118.298 118.600 -0.109 0.000 2.440 130 c HA -0.086 4.484 4.570 -0.000 0.000 0.278 130 c C 2.490 176.544 174.090 -0.061 0.000 1.295 130 c CA 0.587 56.839 56.329 -0.128 0.000 1.738 130 c CB -1.217 41.151 42.510 -0.236 0.000 1.987 130 c HN 0.520 nan 8.230 nan 0.000 0.492 131 Y N 2.847 123.131 120.300 -0.026 0.000 2.224 131 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 131 Y C 2.357 178.265 175.900 0.012 0.000 1.146 131 Y CA 2.173 60.291 58.100 0.029 0.000 1.182 131 Y CB -0.598 37.938 38.460 0.127 0.000 0.983 131 Y HN 0.387 nan 8.280 nan 0.000 0.524 132 E N 0.681 120.765 120.200 -0.194 0.000 2.001 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 132 E C 2.344 178.799 176.600 -0.242 0.000 1.002 132 E CA 1.585 57.842 56.400 -0.237 0.000 0.819 132 E CB -0.566 29.081 29.700 -0.088 0.000 0.769 132 E HN 0.112 nan 8.360 nan 0.000 0.454 133 R N 0.428 120.830 120.500 -0.163 0.000 2.244 133 R HA -0.156 4.184 4.340 -0.000 0.000 0.252 133 R C 2.138 178.344 176.300 -0.155 0.000 1.177 133 R CA 1.558 57.575 56.100 -0.138 0.000 1.004 133 R CB -0.683 29.545 30.300 -0.120 0.000 0.873 133 R HN 0.492 nan 8.270 nan 0.000 0.469 134 I N -1.238 119.202 120.570 -0.216 0.000 2.729 134 I HA -0.044 4.126 4.170 -0.000 0.000 0.256 134 I C 2.356 178.345 176.117 -0.213 0.000 1.115 134 I CA 0.699 61.880 61.300 -0.199 0.000 1.446 134 I CB -0.540 37.348 38.000 -0.186 0.000 1.176 134 I HN 0.036 nan 8.210 nan 0.000 0.446 135 A N 0.971 123.552 122.820 -0.399 0.000 1.884 135 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 135 A C 2.453 180.003 177.584 -0.057 0.000 1.197 135 A CA 2.563 54.474 52.037 -0.209 0.000 0.637 135 A CB -0.978 17.779 19.000 -0.405 0.000 0.827 135 A HN 0.392 nan 8.150 nan 0.000 0.450 136 S N -0.615 115.004 115.700 -0.136 0.000 2.456 136 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 136 S C 2.171 176.714 174.600 -0.095 0.000 1.046 136 S CA 1.619 59.747 58.200 -0.120 0.000 1.175 136 S CB -1.324 61.812 63.200 -0.107 0.000 1.129 136 S HN 0.942 nan 8.310 nan 0.000 0.420 137 G N 1.261 110.014 108.800 -0.078 0.000 2.606 137 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.223 137 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.223 137 G C 1.184 176.065 174.900 -0.032 0.000 1.106 137 G CA 1.444 46.512 45.100 -0.053 0.000 0.745 137 G HN 0.577 nan 8.290 nan 0.000 0.597 138 I N 0.858 121.423 120.570 -0.008 0.000 3.419 138 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 138 I C 2.477 178.618 176.117 0.039 0.000 1.268 138 I CA 0.903 62.227 61.300 0.039 0.000 1.414 138 I CB 0.198 38.236 38.000 0.064 0.000 1.074 138 I HN 0.352 nan 8.210 nan 0.000 0.457 139 S N -0.194 115.428 115.700 -0.130 0.000 3.226 139 S HA 0.644 5.114 4.470 -0.000 0.000 0.195 139 S C 0.741 175.205 174.600 -0.228 0.000 0.793 139 S CA 0.298 58.268 58.200 -0.383 0.000 0.816 139 S CB 0.501 63.122 63.200 -0.964 0.000 0.847 139 S HN 0.303 nan 8.310 nan 0.000 0.630 140 G N 0.000 108.674 108.800 -0.210 0.000 5.446 140 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925