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 1m5q_1_Z DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.007 39.000 0.012 0.000 1.145 13 V N 0.921 120.887 119.914 0.087 0.000 2.332 13 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 13 V C 2.666 178.814 176.094 0.089 0.000 1.055 13 V CA 2.696 65.044 62.300 0.081 0.000 1.038 13 V CB -0.720 31.105 31.823 0.002 0.000 0.651 13 V HN 0.689 nan 8.190 nan 0.000 0.450 14 A N -0.678 122.186 122.820 0.073 0.000 1.873 14 A HA -0.218 4.100 4.320 -0.003 0.000 0.215 14 A C 2.216 179.840 177.584 0.067 0.000 1.186 14 A CA 1.728 53.799 52.037 0.056 0.000 0.616 14 A CB -0.475 18.548 19.000 0.038 0.000 0.823 14 A HN 0.589 nan 8.150 nan 0.000 0.442 15 E N -0.687 119.571 120.200 0.097 0.000 2.085 15 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 15 E C 1.878 178.513 176.600 0.058 0.000 0.994 15 E CA 1.128 57.571 56.400 0.070 0.000 0.801 15 E CB -0.237 29.505 29.700 0.070 0.000 0.743 15 E HN 0.400 nan 8.360 nan 0.000 0.453 16 L N 1.653 122.932 121.223 0.093 0.000 2.046 16 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 16 L C 1.932 178.835 176.870 0.055 0.000 1.077 16 L CA 1.453 56.339 54.840 0.075 0.000 0.747 16 L CB -0.858 41.281 42.059 0.132 0.000 0.896 16 L HN 0.143 nan 8.230 nan 0.000 0.432 17 N N -0.086 118.647 118.700 0.055 0.000 2.272 17 N HA -0.170 4.568 4.740 -0.003 0.000 0.185 17 N C 1.057 176.580 175.510 0.023 0.000 1.014 17 N CA 0.814 53.884 53.050 0.033 0.000 0.870 17 N CB -0.078 38.426 38.487 0.028 0.000 0.975 17 N HN 0.428 nan 8.380 nan 0.000 0.433 18 N N 0.591 119.306 118.700 0.025 0.000 2.515 18 N HA -0.035 4.703 4.740 -0.003 0.000 0.191 18 N C 0.415 175.937 175.510 0.020 0.000 1.182 18 N CA 0.203 53.264 53.050 0.018 0.000 0.879 18 N CB 0.272 38.769 38.487 0.016 0.000 0.984 18 N HN 0.151 nan 8.380 nan 0.000 0.453 19 L N 0.499 121.736 121.223 0.023 0.000 2.959 19 L HA 0.335 4.673 4.340 -0.003 0.000 0.259 19 L C 0.187 177.073 176.870 0.026 0.000 1.185 19 L CA -0.176 54.679 54.840 0.025 0.000 0.998 19 L CB -0.328 41.744 42.059 0.022 0.000 1.337 19 L HN 0.010 nan 8.230 nan 0.000 0.555 20 L N 0.144 121.378 121.223 0.019 0.000 2.540 20 L HA 0.249 4.587 4.340 -0.003 0.000 0.276 20 L C 1.535 178.417 176.870 0.019 0.000 1.212 20 L CA 1.075 55.922 54.840 0.011 0.000 0.893 20 L CB 0.012 42.064 42.059 -0.012 0.000 1.138 20 L HN 0.537 nan 8.230 nan 0.000 0.491 21 G N 1.877 110.695 108.800 0.030 0.000 2.199 21 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.254 21 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.254 21 G C 0.356 175.283 174.900 0.045 0.000 0.982 21 G CA -0.389 44.736 45.100 0.041 0.000 0.632 21 G HN 0.473 nan 8.290 nan 0.000 0.529 22 R N 0.818 121.343 120.500 0.042 0.000 2.573 22 R HA 0.547 4.885 4.340 -0.003 0.000 0.272 22 R C 0.060 176.385 176.300 0.041 0.000 1.009 22 R CA -0.731 55.394 56.100 0.042 0.000 1.059 22 R CB 0.419 30.743 30.300 0.040 0.000 1.112 22 R HN 0.476 nan 8.270 nan 0.000 0.517 23 E N 1.042 121.265 120.200 0.039 0.000 2.257 23 E HA 0.231 4.579 4.350 -0.003 0.000 0.278 23 E C -0.009 176.612 176.600 0.035 0.000 1.049 23 E CA -0.359 56.063 56.400 0.037 0.000 0.876 23 E CB 0.949 30.669 29.700 0.032 0.000 1.035 23 E HN 0.379 nan 8.360 nan 0.000 0.419 24 V N 0.406 120.343 119.914 0.038 0.000 3.141 24 V HA 0.536 4.654 4.120 -0.003 0.000 0.312 24 V C -0.864 175.255 176.094 0.042 0.000 1.157 24 V CA -1.108 61.213 62.300 0.035 0.000 1.041 24 V CB 1.929 33.771 31.823 0.032 0.000 1.071 24 V HN 0.686 nan 8.190 nan 0.000 0.441 25 Q N 0.820 120.643 119.800 0.038 0.000 2.337 25 Q HA 0.735 5.073 4.340 -0.003 0.000 0.270 25 Q C -2.079 173.935 176.000 0.024 0.000 1.043 25 Q CA -0.665 55.161 55.803 0.039 0.000 0.794 25 Q CB 2.421 31.178 28.738 0.031 0.000 1.281 25 Q HN 0.806 nan 8.270 nan 0.000 0.446 26 V N 4.115 124.054 119.914 0.041 0.000 2.384 26 V HA 0.392 4.510 4.120 -0.003 0.000 0.287 26 V C -0.349 175.738 176.094 -0.012 0.000 1.020 26 V CA -0.766 61.543 62.300 0.014 0.000 0.850 26 V CB 1.564 33.425 31.823 0.065 0.000 0.987 26 V HN 0.638 nan 8.190 nan 0.000 0.436 27 V N 6.756 126.563 119.914 -0.177 0.000 2.407 27 V HA 0.460 4.578 4.120 -0.003 0.000 0.278 27 V C 0.067 176.117 176.094 -0.073 0.000 1.037 27 V CA -0.318 61.867 62.300 -0.191 0.000 0.900 27 V CB 1.358 32.872 31.823 -0.515 0.000 0.983 27 V HN 0.635 nan 8.190 nan 0.000 0.459 28 L N 3.621 124.865 121.223 0.035 0.000 2.352 28 L HA 0.467 4.805 4.340 -0.003 0.000 0.269 28 L C 1.405 178.338 176.870 0.105 0.000 1.034 28 L CA -0.478 54.420 54.840 0.097 0.000 0.806 28 L CB 1.754 43.893 42.059 0.133 0.000 1.244 28 L HN 0.715 nan 8.230 nan 0.000 0.447 29 S N -0.760 115.036 115.700 0.160 0.000 2.561 29 S HA -0.102 4.365 4.470 -0.003 0.000 0.225 29 S C 1.031 175.717 174.600 0.144 0.000 0.977 29 S CA 0.554 58.843 58.200 0.147 0.000 0.926 29 S CB -0.548 62.740 63.200 0.147 0.000 0.769 29 S HN 0.841 nan 8.310 nan 0.000 0.533 30 N N 1.174 119.955 118.700 0.135 0.000 2.314 30 N HA 0.219 4.957 4.740 -0.003 0.000 0.200 30 N C 1.187 176.734 175.510 0.063 0.000 1.135 30 N CA 0.554 53.653 53.050 0.083 0.000 0.835 30 N CB -0.426 38.080 38.487 0.032 0.000 0.989 30 N HN 0.548 nan 8.380 nan 0.000 0.478 31 G N -0.500 108.339 108.800 0.066 0.000 2.176 31 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.253 31 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.253 31 G C -0.265 174.657 174.900 0.037 0.000 0.979 31 G CA 0.181 45.309 45.100 0.047 0.000 0.641 31 G HN 0.507 nan 8.290 nan 0.000 0.530 32 E N -0.658 119.577 120.200 0.059 0.000 2.345 32 E HA 0.579 4.927 4.350 -0.003 0.000 0.259 32 E C -0.367 176.252 176.600 0.032 0.000 1.117 32 E CA -0.449 55.976 56.400 0.041 0.000 0.913 32 E CB 2.029 31.821 29.700 0.155 0.000 1.057 32 E HN 0.154 nan 8.360 nan 0.000 0.432 33 V N 2.477 122.338 119.914 -0.088 0.000 2.569 33 V HA 0.226 4.344 4.120 -0.003 0.000 0.301 33 V C -1.497 174.453 176.094 -0.238 0.000 1.044 33 V CA -0.772 61.485 62.300 -0.072 0.000 0.874 33 V CB 0.771 32.554 31.823 -0.067 0.000 1.002 33 V HN 0.558 nan 8.190 nan 0.000 0.424 34 Y N 3.392 123.694 120.300 0.003 0.000 2.335 34 Y HA 0.571 5.119 4.550 -0.003 0.000 0.338 34 Y C 0.252 176.160 175.900 0.015 0.000 0.977 34 Y CA -0.438 57.675 58.100 0.022 0.000 1.114 34 Y CB 1.879 40.348 38.460 0.015 0.000 1.182 34 Y HN 0.508 nan 8.280 nan 0.000 0.463 35 K N 2.740 123.200 120.400 0.099 0.000 2.292 35 K HA 0.821 5.139 4.320 -0.003 0.000 0.257 35 K C -0.494 176.161 176.600 0.091 0.000 0.940 35 K CA -0.399 55.931 56.287 0.072 0.000 0.811 35 K CB 1.290 33.806 32.500 0.027 0.000 1.120 35 K HN 0.891 nan 8.250 nan 0.000 0.428 36 G N 1.244 110.090 108.800 0.077 0.000 2.427 36 G HA2 0.247 4.205 3.960 -0.003 0.000 0.306 36 G HA3 0.247 4.205 3.960 -0.003 0.000 0.306 36 G C -1.696 173.236 174.900 0.053 0.000 1.280 36 G CA -0.688 44.452 45.100 0.067 0.000 0.837 36 G HN 0.396 nan 8.290 nan 0.000 0.482 37 V N 1.457 121.401 119.914 0.049 0.000 2.465 37 V HA 0.353 4.471 4.120 -0.003 0.000 0.279 37 V C 0.690 176.825 176.094 0.068 0.000 1.045 37 V CA -0.673 61.661 62.300 0.056 0.000 0.938 37 V CB 1.475 33.334 31.823 0.060 0.000 0.986 37 V HN 0.607 nan 8.190 nan 0.000 0.467 38 L N 4.784 126.045 121.223 0.064 0.000 2.530 38 L HA 0.122 4.460 4.340 -0.003 0.000 0.273 38 L C 1.024 177.950 176.870 0.092 0.000 1.141 38 L CA 0.252 55.132 54.840 0.068 0.000 0.905 38 L CB 0.281 42.369 42.059 0.049 0.000 1.202 38 L HN 0.877 nan 8.230 nan 0.000 0.473 39 H N 4.070 123.133 119.070 -0.013 0.000 2.516 39 H HA 0.427 4.981 4.556 -0.004 0.000 0.284 39 H C -0.055 175.274 175.328 0.001 0.000 0.999 39 H CA 0.802 56.841 56.048 -0.016 0.000 1.303 39 H CB 0.653 30.382 29.762 -0.054 0.000 1.452 39 H HN 0.684 nan 8.280 nan 0.000 0.530 40 A N -0.144 122.704 122.820 0.047 0.000 2.594 40 A HA 0.542 4.860 4.320 -0.003 0.000 0.296 40 A C -1.867 175.753 177.584 0.060 0.000 1.056 40 A CA -0.118 51.931 52.037 0.020 0.000 0.693 40 A CB 1.090 20.123 19.000 0.055 0.000 1.278 40 A HN 0.195 nan 8.150 nan 0.000 0.408 41 V N 2.304 122.249 119.914 0.052 0.000 2.777 41 V HA 0.695 4.812 4.120 -0.003 0.000 0.306 41 V C -1.661 174.465 176.094 0.053 0.000 1.112 41 V CA -0.182 62.158 62.300 0.067 0.000 0.917 41 V CB 1.955 33.822 31.823 0.074 0.000 1.018 41 V HN 1.320 nan 8.190 nan 0.000 0.426 42 D N 3.972 124.403 120.400 0.052 0.000 2.592 42 D HA 0.388 5.026 4.640 -0.003 0.000 0.259 42 D C 0.551 176.847 176.300 -0.008 0.000 1.144 42 D CA -0.601 53.414 54.000 0.026 0.000 1.080 42 D CB 0.660 41.481 40.800 0.035 0.000 1.225 42 D HN 0.279 nan 8.370 nan 0.000 0.619 43 N N -0.723 117.958 118.700 -0.032 0.000 2.289 43 N HA -0.118 4.620 4.740 -0.003 0.000 0.184 43 N C 1.101 176.531 175.510 -0.134 0.000 1.016 43 N CA 0.902 53.910 53.050 -0.069 0.000 0.872 43 N CB -0.181 38.266 38.487 -0.066 0.000 0.973 43 N HN 0.500 nan 8.380 nan 0.000 0.433 44 Q N -0.014 119.690 119.800 -0.161 0.000 2.403 44 Q HA 0.146 4.484 4.340 -0.003 0.000 0.203 44 Q C -0.252 175.545 176.000 -0.338 0.000 0.932 44 Q CA -0.185 55.405 55.803 -0.355 0.000 0.945 44 Q CB 0.410 28.903 28.738 -0.409 0.000 1.045 44 Q HN 0.034 nan 8.270 nan 0.000 0.511 45 L N 0.507 121.661 121.223 -0.115 0.000 4.089 45 L HA -0.222 4.116 4.340 -0.003 0.000 0.408 45 L C -0.731 176.221 176.870 0.136 0.000 1.184 45 L CA 0.684 55.532 54.840 0.013 0.000 0.947 45 L CB -2.344 39.709 42.059 -0.010 0.000 2.066 45 L HN 0.345 nan 8.230 nan 0.000 0.851 46 N N 0.666 119.457 118.700 0.152 0.000 2.518 46 N HA 0.393 5.131 4.740 -0.003 0.000 0.266 46 N C 0.349 175.951 175.510 0.154 0.000 1.196 46 N CA -0.048 53.131 53.050 0.215 0.000 0.947 46 N CB 1.203 39.815 38.487 0.207 0.000 1.098 46 N HN 0.130 nan 8.380 nan 0.000 0.450 47 I N 1.797 122.451 120.570 0.139 0.000 2.569 47 I HA 0.332 4.499 4.170 -0.003 0.000 0.296 47 I C -0.278 175.878 176.117 0.064 0.000 1.028 47 I CA -0.768 60.592 61.300 0.101 0.000 1.082 47 I CB 1.917 39.969 38.000 0.088 0.000 1.264 47 I HN 0.028 nan 8.210 nan 0.000 0.429 48 V N 6.600 126.541 119.914 0.045 0.000 2.409 48 V HA 0.493 4.611 4.120 -0.003 0.000 0.291 48 V C 0.004 176.066 176.094 -0.054 0.000 1.020 48 V CA -0.572 61.686 62.300 -0.069 0.000 0.848 48 V CB 2.166 33.980 31.823 -0.015 0.000 0.990 48 V HN 0.434 nan 8.190 nan 0.000 0.430 49 L N 3.824 124.958 121.223 -0.148 0.000 2.331 49 L HA 0.885 5.223 4.340 -0.003 0.000 0.275 49 L C 0.271 177.049 176.870 -0.154 0.000 1.022 49 L CA -0.609 54.189 54.840 -0.070 0.000 0.812 49 L CB 1.951 43.995 42.059 -0.026 0.000 1.257 49 L HN 0.718 nan 8.230 nan 0.000 0.435 50 A N 1.500 124.268 122.820 -0.088 0.000 2.324 50 A HA 0.481 4.799 4.320 -0.003 0.000 0.330 50 A C 0.073 177.634 177.584 -0.038 0.000 1.165 50 A CA -0.538 51.414 52.037 -0.142 0.000 0.813 50 A CB 0.336 19.268 19.000 -0.114 0.000 1.197 50 A HN 0.930 nan 8.150 nan 0.000 0.484 51 N N -0.684 118.000 118.700 -0.027 0.000 2.686 51 N HA -0.146 4.592 4.740 -0.003 0.000 0.261 51 N C -0.026 175.516 175.510 0.053 0.000 1.001 51 N CA 0.583 53.642 53.050 0.016 0.000 0.764 51 N CB -0.772 37.719 38.487 0.007 0.000 0.898 51 N HN 1.071 nan 8.380 nan 0.000 0.544 52 A N -0.015 122.872 122.820 0.112 0.000 2.282 52 A HA 0.831 5.149 4.320 -0.003 0.000 0.319 52 A C 0.249 177.980 177.584 0.244 0.000 1.121 52 A CA -0.251 51.896 52.037 0.184 0.000 0.836 52 A CB 1.290 20.432 19.000 0.238 0.000 1.146 52 A HN 0.186 nan 8.150 nan 0.000 0.494 53 S N -0.018 115.795 115.700 0.189 0.000 2.595 53 S HA 0.601 5.069 4.470 -0.003 0.000 0.281 53 S C -0.544 174.015 174.600 -0.069 0.000 1.117 53 S CA -0.833 57.419 58.200 0.087 0.000 0.873 53 S CB 1.671 64.865 63.200 -0.009 0.000 1.108 53 S HN 0.949 nan 8.310 nan 0.000 0.477 54 N N 0.519 119.092 118.700 -0.212 0.000 2.671 54 N HA 0.434 5.172 4.740 -0.003 0.000 0.303 54 N C 0.206 175.575 175.510 -0.236 0.000 1.277 54 N CA -0.936 51.805 53.050 -0.515 0.000 0.933 54 N CB 0.226 38.309 38.487 -0.672 0.000 1.190 54 N HN 0.408 nan 8.380 nan 0.000 0.600 55 K N -1.109 119.165 120.400 -0.211 0.000 2.283 55 K HA 0.049 4.367 4.320 -0.003 0.000 0.202 55 K C 0.999 177.552 176.600 -0.079 0.000 1.048 55 K CA 1.143 57.361 56.287 -0.115 0.000 0.948 55 K CB -0.243 32.203 32.500 -0.090 0.000 0.742 55 K HN 0.636 nan 8.250 nan 0.000 0.458 56 A N 0.276 123.051 122.820 -0.074 0.000 2.278 56 A HA 0.214 4.532 4.320 -0.003 0.000 0.212 56 A C 1.346 178.898 177.584 -0.054 0.000 1.213 56 A CA 0.715 52.724 52.037 -0.047 0.000 0.840 56 A CB -0.377 18.608 19.000 -0.024 0.000 0.866 56 A HN 0.397 nan 8.150 nan 0.000 0.489 57 G N -0.580 108.177 108.800 -0.071 0.000 2.179 57 G HA2 -0.273 3.684 3.960 -0.003 0.000 0.260 57 G HA3 -0.273 3.684 3.960 -0.003 0.000 0.260 57 G C 0.012 174.843 174.900 -0.115 0.000 0.977 57 G CA 0.369 45.422 45.100 -0.079 0.000 0.641 57 G HN 0.648 nan 8.290 nan 0.000 0.533 58 E N 0.749 120.874 120.200 -0.125 0.000 2.415 58 E HA 0.390 4.738 4.350 -0.003 0.000 0.262 58 E C 0.272 176.623 176.600 -0.415 0.000 1.038 58 E CA 0.454 56.688 56.400 -0.276 0.000 0.921 58 E CB 0.458 30.035 29.700 -0.206 0.000 0.950 58 E HN 0.372 nan 8.360 nan 0.000 0.438 59 K N 2.316 122.338 120.400 -0.631 0.000 2.316 59 K HA 0.503 4.821 4.320 -0.003 0.000 0.251 59 K C -1.093 175.069 176.600 -0.730 0.000 0.934 59 K CA -0.598 55.411 56.287 -0.464 0.000 0.802 59 K CB 1.282 33.646 32.500 -0.225 0.000 1.171 59 K HN 0.286 nan 8.250 nan 0.000 0.426 60 F N 0.567 120.540 119.950 0.038 0.000 2.578 60 F HA 0.262 4.787 4.527 -0.003 0.000 0.311 60 F C 1.389 177.173 175.800 -0.028 0.000 1.094 60 F CA -0.994 57.014 58.000 0.013 0.000 0.923 60 F CB 1.402 40.414 39.000 0.021 0.000 1.230 60 F HN 0.560 nan 8.300 nan 0.000 0.450 61 N N 1.282 120.055 118.700 0.121 0.000 2.120 61 N HA -0.045 4.693 4.740 -0.003 0.000 0.188 61 N C -0.107 175.359 175.510 -0.072 0.000 1.024 61 N CA 1.161 54.221 53.050 0.017 0.000 0.852 61 N CB 0.252 38.744 38.487 0.009 0.000 1.003 61 N HN 0.576 nan 8.380 nan 0.000 0.424 62 R N 0.053 120.496 120.500 -0.094 0.000 2.604 62 R HA 0.447 4.785 4.340 -0.003 0.000 0.281 62 R C -1.550 174.519 176.300 -0.386 0.000 1.020 62 R CA -0.610 55.278 56.100 -0.354 0.000 0.899 62 R CB 2.723 32.708 30.300 -0.525 0.000 1.205 62 R HN -0.164 nan 8.270 nan 0.000 0.450 63 V N 4.268 123.878 119.914 -0.507 0.000 2.407 63 V HA 0.444 4.561 4.120 -0.003 0.000 0.291 63 V C -1.036 174.746 176.094 -0.520 0.000 1.018 63 V CA -0.688 61.337 62.300 -0.459 0.000 0.842 63 V CB 1.367 32.930 31.823 -0.433 0.000 0.996 63 V HN 0.548 nan 8.190 nan 0.000 0.426 64 F N 5.587 125.432 119.950 -0.176 0.000 2.361 64 F HA 0.599 5.124 4.527 -0.004 0.000 0.364 64 F C 0.445 176.169 175.800 -0.126 0.000 1.120 64 F CA -0.294 57.644 58.000 -0.104 0.000 1.102 64 F CB 0.706 39.662 39.000 -0.073 0.000 1.183 64 F HN 0.259 nan 8.300 nan 0.000 0.476 68 R N 0.143 120.250 120.500 -0.653 0.000 2.193 68 R HA -0.013 4.325 4.340 -0.003 0.000 0.229 68 R C 0.362 176.370 176.300 -0.487 0.000 1.110 68 R CA 2.076 57.849 56.100 -0.544 0.000 0.988 68 R CB -0.279 29.595 30.300 -0.710 0.000 0.871 68 R HN 0.518 nan 8.270 nan 0.000 0.458 69 Y N -0.517 119.732 120.300 -0.085 0.000 2.458 69 Y HA 0.255 4.804 4.550 -0.003 0.000 0.256 69 Y C 0.371 176.280 175.900 0.015 0.000 1.159 69 Y CA -0.337 57.746 58.100 -0.029 0.000 1.261 69 Y CB 0.594 39.029 38.460 -0.042 0.000 1.119 69 Y HN -0.124 nan 8.280 nan 0.000 0.524 70 I N 0.293 120.938 120.570 0.126 0.000 2.352 70 I HA 0.048 4.216 4.170 -0.003 0.000 0.290 70 I C 0.728 176.913 176.117 0.115 0.000 1.036 70 I CA -0.162 61.213 61.300 0.124 0.000 1.336 70 I CB 1.327 39.419 38.000 0.153 0.000 1.407 70 I HN -0.038 nan 8.210 nan 0.000 0.497 71 V N 5.671 125.636 119.914 0.085 0.000 2.331 71 V HA -0.032 4.086 4.120 -0.003 0.000 0.242 71 V C 0.532 176.759 176.094 0.222 0.000 1.034 71 V CA 1.148 63.528 62.300 0.133 0.000 1.027 71 V CB -0.571 31.332 31.823 0.134 0.000 0.667 71 V HN 0.861 nan 8.190 nan 0.000 0.457 72 H N -2.100 117.028 119.070 0.098 0.000 2.967 72 H HA 0.588 5.142 4.556 -0.004 0.000 0.318 72 H C -1.695 173.662 175.328 0.048 0.000 1.375 72 H CA -1.157 54.937 56.048 0.075 0.000 1.132 72 H CB 1.721 31.507 29.762 0.040 0.000 1.848 72 H HN 0.144 nan 8.280 nan 0.000 0.524 73 I N 1.825 122.458 120.570 0.105 0.000 2.498 73 I HA 0.237 4.405 4.170 -0.003 0.000 0.290 73 I C -1.070 175.074 176.117 0.045 0.000 1.032 73 I CA -0.569 60.745 61.300 0.023 0.000 1.073 73 I CB 2.033 40.028 38.000 -0.009 0.000 1.251 73 I HN 0.425 nan 8.210 nan 0.000 0.426 74 D N 4.102 124.540 120.400 0.063 0.000 2.481 74 D HA 0.322 4.960 4.640 -0.003 0.000 0.244 74 D C -0.559 175.753 176.300 0.020 0.000 1.057 74 D CA -0.482 53.551 54.000 0.055 0.000 0.848 74 D CB 2.135 43.001 40.800 0.110 0.000 1.388 74 D HN 0.466 nan 8.370 nan 0.000 0.475 75 S N -0.645 115.057 115.700 0.003 0.000 2.523 75 S HA 0.281 4.749 4.470 -0.003 0.000 0.275 75 S C 1.050 175.661 174.600 0.018 0.000 1.281 75 S CA -0.525 57.680 58.200 0.007 0.000 1.050 75 S CB 0.955 64.156 63.200 0.001 0.000 0.937 75 S HN 0.506 nan 8.310 nan 0.000 0.492 76 T N -0.851 113.716 114.554 0.023 0.000 3.060 76 T HA 0.207 4.554 4.350 -0.003 0.000 0.249 76 T C 0.157 174.871 174.700 0.023 0.000 1.079 76 T CA -0.246 61.868 62.100 0.024 0.000 1.013 76 T CB -0.365 68.519 68.868 0.025 0.000 0.975 76 T HN 0.719 nan 8.240 nan 0.000 0.518 77 E N 2.589 122.804 120.200 0.026 0.000 2.289 77 E HA 0.300 4.648 4.350 -0.003 0.000 0.278 77 E C 0.120 176.737 176.600 0.028 0.000 1.032 77 E CA -0.707 55.710 56.400 0.029 0.000 0.854 77 E CB 0.951 30.673 29.700 0.036 0.000 1.046 77 E HN 0.529 nan 8.360 nan 0.000 0.409 78 R N 2.527 123.043 120.500 0.027 0.000 2.582 78 R HA 0.356 4.694 4.340 -0.003 0.000 0.271 78 R C -0.015 176.303 176.300 0.030 0.000 1.078 78 R CA -0.866 55.250 56.100 0.026 0.000 1.127 78 R CB 0.701 31.015 30.300 0.024 0.000 1.038 78 R HN 0.238 nan 8.270 nan 0.000 0.500 79 R N 1.505 122.021 120.500 0.027 0.000 2.641 79 R HA 0.209 4.547 4.340 -0.003 0.000 0.269 79 R C 0.510 176.816 176.300 0.010 0.000 1.074 79 R CA -0.612 55.503 56.100 0.024 0.000 1.133 79 R CB 0.251 30.567 30.300 0.026 0.000 1.029 79 R HN 0.624 nan 8.270 nan 0.000 0.488 80 I N 1.990 122.538 120.570 -0.036 0.000 2.815 80 I HA -0.186 3.981 4.170 -0.003 0.000 0.291 80 I C 1.457 177.552 176.117 -0.038 0.000 1.209 80 I CA 0.627 61.885 61.300 -0.071 0.000 1.431 80 I CB 0.153 37.934 38.000 -0.365 0.000 1.351 80 I HN 0.426 nan 8.210 nan 0.000 0.585 84 E N 1.166 121.376 120.200 0.018 0.000 2.150 84 E HA -0.088 4.260 4.350 -0.003 0.000 0.193 84 E C 1.275 178.009 176.600 0.224 0.000 0.985 84 E CA 1.328 57.818 56.400 0.150 0.000 0.814 84 E CB -0.128 29.731 29.700 0.264 0.000 0.752 84 E HN 0.258 nan 8.360 nan 0.000 0.466 85 F N 0.183 120.062 119.950 -0.118 0.000 2.186 85 F HA -0.031 4.494 4.527 -0.003 0.000 0.299 85 F C 1.973 177.742 175.800 -0.052 0.000 1.090 85 F CA 1.448 59.231 58.000 -0.362 0.000 1.307 85 F CB -0.353 38.290 39.000 -0.596 0.000 1.019 85 F HN 0.101 nan 8.300 nan 0.000 0.489 86 A N 0.136 123.031 122.820 0.125 0.000 1.930 86 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 86 A C 2.299 179.897 177.584 0.024 0.000 1.175 86 A CA 1.574 53.677 52.037 0.110 0.000 0.627 86 A CB -0.736 18.375 19.000 0.184 0.000 0.815 86 A HN 0.426 nan 8.150 nan 0.000 0.443 87 K N -0.721 119.692 120.400 0.022 0.000 2.026 87 K HA -0.192 4.126 4.320 -0.003 0.000 0.208 87 K C 2.204 178.809 176.600 0.008 0.000 1.048 87 K CA 1.577 57.876 56.287 0.021 0.000 0.929 87 K CB -0.133 32.384 32.500 0.028 0.000 0.713 87 K HN 0.412 nan 8.250 nan 0.000 0.439 88 Q N -0.186 119.618 119.800 0.006 0.000 2.119 88 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 88 Q C 2.051 178.010 176.000 -0.068 0.000 0.972 88 Q CA 1.438 57.234 55.803 -0.012 0.000 0.847 88 Q CB -0.349 28.438 28.738 0.081 0.000 0.903 88 Q HN 0.383 nan 8.270 nan 0.000 0.433 89 A N 0.980 123.710 122.820 -0.149 0.000 1.972 89 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 89 A C 2.085 179.798 177.584 0.215 0.000 1.169 89 A CA 1.679 53.737 52.037 0.034 0.000 0.635 89 A CB -0.341 18.613 19.000 -0.078 0.000 0.810 89 A HN 0.274 nan 8.150 nan 0.000 0.446 90 E N 0.656 120.916 120.200 0.099 0.000 2.077 90 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 90 E C 1.867 178.498 176.600 0.052 0.000 0.989 90 E CA 1.783 58.244 56.400 0.102 0.000 0.800 90 E CB -0.243 29.494 29.700 0.061 0.000 0.746 90 E HN 0.659 nan 8.360 nan 0.000 0.452 91 K N -0.309 120.090 120.400 -0.001 0.000 2.209 91 K HA -0.083 4.234 4.320 -0.003 0.000 0.204 91 K C 1.885 178.416 176.600 -0.115 0.000 1.048 91 K CA 1.425 57.685 56.287 -0.045 0.000 0.940 91 K CB -0.111 32.359 32.500 -0.051 0.000 0.729 91 K HN 0.276 nan 8.250 nan 0.000 0.451 92 I N -0.847 119.603 120.570 -0.200 0.000 3.645 92 I HA 0.011 4.179 4.170 -0.003 0.000 0.300 92 I C -0.027 175.607 176.117 -0.805 0.000 1.260 92 I CA 0.284 61.263 61.300 -0.535 0.000 1.365 92 I CB 0.418 37.969 38.000 -0.748 0.000 1.077 92 I HN -0.054 nan 8.210 nan 0.000 0.439 93 F N 0.784 120.727 119.950 -0.011 0.000 2.577 93 F HA 0.381 4.906 4.527 -0.003 0.000 0.359 93 F C -2.641 173.161 175.800 0.003 0.000 1.535 93 F CA -2.295 55.706 58.000 0.001 0.000 1.093 93 F CB -0.296 38.709 39.000 0.009 0.000 1.613 93 F HN -0.258 nan 8.300 nan 0.000 0.558 94 P HA 0.146 nan 4.420 nan 0.000 0.259 94 P C 0.782 178.133 177.300 0.085 0.000 1.163 94 P CA 1.361 64.507 63.100 0.076 0.000 0.760 94 P CB 0.377 32.099 31.700 0.035 0.000 0.762 98 K N 3.399 123.834 120.400 0.058 0.000 2.502 98 K HA 0.517 4.834 4.320 -0.003 0.000 0.254 98 K C -1.528 175.123 176.600 0.085 0.000 0.947 98 K CA -0.828 55.496 56.287 0.063 0.000 0.834 98 K CB 2.155 34.666 32.500 0.018 0.000 1.112 98 K HN 0.701 nan 8.250 nan 0.000 0.427 99 Y N 5.285 125.606 120.300 0.034 0.000 2.365 99 Y HA 0.227 4.775 4.550 -0.004 0.000 0.340 99 Y C -0.546 175.366 175.900 0.021 0.000 1.016 99 Y CA -0.786 57.336 58.100 0.037 0.000 1.196 99 Y CB 0.520 39.006 38.460 0.044 0.000 1.167 99 Y HN 0.358 nan 8.280 nan 0.000 0.509 100 I N 7.213 127.344 120.570 -0.733 0.000 2.306 100 I HA 0.106 4.273 4.170 -0.003 0.000 0.288 100 I C 1.181 176.813 176.117 -0.809 0.000 1.036 100 I CA -0.215 60.753 61.300 -0.553 0.000 1.221 100 I CB 0.863 38.685 38.000 -0.297 0.000 1.385 100 I HN 0.834 nan 8.210 nan 0.000 0.472 101 E N 4.937 124.800 120.200 -0.560 0.000 2.110 101 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 101 E C 1.584 178.091 176.600 -0.155 0.000 0.988 101 E CA 1.326 57.563 56.400 -0.271 0.000 0.804 101 E CB 0.314 30.050 29.700 0.061 0.000 0.745 101 E HN 0.668 nan 8.360 nan 0.000 0.458 102 E N -0.696 119.423 120.200 -0.134 0.000 2.136 102 E HA -0.227 4.121 4.350 -0.003 0.000 0.202 102 E C 1.164 177.717 176.600 -0.078 0.000 1.019 102 E CA 2.081 58.431 56.400 -0.082 0.000 0.819 102 E CB 0.045 29.699 29.700 -0.076 0.000 0.739 102 E HN 0.419 nan 8.360 nan 0.000 0.458 103 T N -2.515 111.969 114.554 -0.116 0.000 3.091 103 T HA 0.134 4.482 4.350 -0.003 0.000 0.277 103 T C 0.291 174.941 174.700 -0.083 0.000 0.996 103 T CA 0.214 62.264 62.100 -0.084 0.000 0.897 103 T CB 0.198 69.018 68.868 -0.081 0.000 1.109 103 T HN 0.164 nan 8.240 nan 0.000 0.534 104 N N 0.559 119.183 118.700 -0.127 0.000 2.740 104 N HA -0.151 4.587 4.740 -0.003 0.000 0.248 104 N C -0.848 174.637 175.510 -0.043 0.000 1.062 104 N CA 0.410 53.442 53.050 -0.029 0.000 0.704 104 N CB -1.746 36.787 38.487 0.076 0.000 0.968 104 N HN 0.471 nan 8.380 nan 0.000 0.547 105 V N -0.018 119.785 119.914 -0.185 0.000 2.864 105 V HA 0.670 4.788 4.120 -0.003 0.000 0.314 105 V C 0.174 176.199 176.094 -0.114 0.000 1.073 105 V CA -0.846 61.384 62.300 -0.116 0.000 0.956 105 V CB 2.296 34.051 31.823 -0.113 0.000 1.023 105 V HN -0.028 nan 8.190 nan 0.000 0.435 106 V N 4.871 124.782 119.914 -0.005 0.000 2.409 106 V HA 0.489 4.606 4.120 -0.003 0.000 0.291 106 V C -0.434 175.680 176.094 0.034 0.000 1.020 106 V CA -0.450 61.899 62.300 0.082 0.000 0.848 106 V CB 1.585 33.563 31.823 0.258 0.000 0.990 106 V HN 0.601 nan 8.190 nan 0.000 0.430 107 L N 6.121 127.350 121.223 0.011 0.000 2.295 107 L HA 0.626 4.964 4.340 -0.003 0.000 0.285 107 L C -0.590 176.260 176.870 -0.032 0.000 1.035 107 L CA -0.370 54.457 54.840 -0.021 0.000 0.806 107 L CB 1.590 43.629 42.059 -0.033 0.000 1.214 107 L HN 0.468 nan 8.230 nan 0.000 0.426 108 I N 2.846 123.365 120.570 -0.086 0.000 2.382 108 I HA 0.519 4.687 4.170 -0.003 0.000 0.285 108 I C 0.861 176.885 176.117 -0.155 0.000 1.007 108 I CA -0.162 61.027 61.300 -0.185 0.000 1.142 108 I CB 1.342 39.098 38.000 -0.407 0.000 1.289 108 I HN 0.871 nan 8.210 nan 0.000 0.453 109 G N 5.575 114.317 108.800 -0.097 0.000 2.547 109 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.271 109 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.271 109 G C 0.259 175.134 174.900 -0.043 0.000 1.209 109 G CA 0.359 45.426 45.100 -0.054 0.000 0.959 109 G HN 0.578 nan 8.290 nan 0.000 0.563 110 D N -0.010 120.370 120.400 -0.034 0.000 2.479 110 D HA 0.209 4.847 4.640 -0.003 0.000 0.216 110 D C 1.796 178.078 176.300 -0.031 0.000 1.110 110 D CA 0.567 54.550 54.000 -0.028 0.000 0.841 110 D CB 0.494 41.283 40.800 -0.017 0.000 1.040 110 D HN 0.312 nan 8.370 nan 0.000 0.505 111 K N -0.194 120.185 120.400 -0.036 0.000 2.413 111 K HA 0.260 4.578 4.320 -0.003 0.000 0.204 111 K C -0.329 176.245 176.600 -0.043 0.000 1.041 111 K CA 0.050 56.317 56.287 -0.033 0.000 1.082 111 K CB 2.196 34.682 32.500 -0.023 0.000 0.871 111 K HN -0.184 nan 8.250 nan 0.000 0.535 112 V N 1.349 121.228 119.914 -0.059 0.000 2.531 112 V HA 0.455 4.573 4.120 -0.003 0.000 0.301 112 V C -0.793 175.262 176.094 -0.065 0.000 1.034 112 V CA -0.951 61.308 62.300 -0.067 0.000 0.865 112 V CB 1.942 33.709 31.823 -0.093 0.000 0.995 112 V HN 0.114 nan 8.190 nan 0.000 0.424 113 R N 3.437 123.901 120.500 -0.060 0.000 2.561 113 R HA 0.807 5.145 4.340 -0.003 0.000 0.297 113 R C -1.978 174.277 176.300 -0.076 0.000 0.969 113 R CA -0.408 55.656 56.100 -0.061 0.000 0.879 113 R CB 2.131 32.394 30.300 -0.062 0.000 1.178 113 R HN 0.533 nan 8.270 nan 0.000 0.445 114 V N 3.897 123.767 119.914 -0.074 0.000 2.444 114 V HA 0.408 4.526 4.120 -0.003 0.000 0.294 114 V C -0.107 175.904 176.094 -0.138 0.000 1.022 114 V CA -0.587 61.632 62.300 -0.135 0.000 0.850 114 V CB 1.434 33.141 31.823 -0.194 0.000 0.992 114 V HN 0.976 nan 8.190 nan 0.000 0.426 115 S N 2.396 118.016 115.700 -0.133 0.000 2.759 115 S HA 0.437 4.905 4.470 -0.003 0.000 0.310 115 S C 0.831 175.415 174.600 -0.026 0.000 1.123 115 S CA -0.208 57.943 58.200 -0.082 0.000 0.959 115 S CB 1.600 64.757 63.200 -0.072 0.000 1.172 115 S HN 0.859 nan 8.310 nan 0.000 0.539 116 E N -0.638 119.566 120.200 0.006 0.000 2.463 116 E HA -0.066 4.282 4.350 -0.003 0.000 0.201 116 E C 0.634 177.323 176.600 0.148 0.000 1.045 116 E CA 0.700 57.144 56.400 0.074 0.000 0.872 116 E CB -0.358 29.363 29.700 0.034 0.000 0.797 116 E HN 0.482 nan 8.360 nan 0.000 0.538 117 I N 0.259 120.843 120.570 0.024 0.000 4.018 117 I HA 0.334 4.502 4.170 -0.003 0.000 0.337 117 I C 0.766 176.743 176.117 -0.233 0.000 1.327 117 I CA 0.582 61.857 61.300 -0.041 0.000 1.100 117 I CB 1.072 39.044 38.000 -0.046 0.000 1.025 117 I HN 0.312 nan 8.210 nan 0.000 0.396 118 G N -0.703 107.831 108.800 -0.443 0.000 2.369 118 G HA2 0.247 4.205 3.960 -0.003 0.000 0.295 118 G HA3 0.247 4.205 3.960 -0.003 0.000 0.295 118 G C -1.676 172.921 174.900 -0.504 0.000 1.298 118 G CA -0.719 43.942 45.100 -0.731 0.000 0.940 118 G HN -0.190 nan 8.290 nan 0.000 0.536 119 V N 0.474 120.136 119.914 -0.420 0.000 2.513 119 V HA 0.663 4.781 4.120 -0.003 0.000 0.299 119 V C 0.023 176.026 176.094 -0.151 0.000 1.035 119 V CA -0.595 61.566 62.300 -0.233 0.000 0.889 119 V CB 1.652 33.380 31.823 -0.159 0.000 0.988 119 V HN 0.718 nan 8.190 nan 0.000 0.440 120 E N 2.039 122.174 120.200 -0.109 0.000 2.199 120 E HA 0.740 5.087 4.350 -0.003 0.000 0.269 120 E C 0.062 176.626 176.600 -0.060 0.000 0.899 120 E CA -0.241 56.110 56.400 -0.080 0.000 0.772 120 E CB 2.208 31.865 29.700 -0.073 0.000 1.155 120 E HN 1.054 nan 8.360 nan 0.000 0.408 121 G N 0.320 109.091 108.800 -0.047 0.000 2.339 121 G HA2 0.211 4.169 3.960 -0.003 0.000 0.381 121 G HA3 0.211 4.169 3.960 -0.003 0.000 0.381 121 G C -1.251 173.635 174.900 -0.024 0.000 1.400 121 G CA -0.453 44.626 45.100 -0.035 0.000 1.002 121 G HN 0.640 nan 8.290 nan 0.000 0.633 122 V N -1.792 118.114 119.914 -0.015 0.000 3.001 122 V HA 1.092 5.210 4.120 -0.003 0.000 0.314 122 V C 0.827 176.924 176.094 0.005 0.000 1.099 122 V CA 0.377 62.674 62.300 -0.005 0.000 0.989 122 V CB 1.185 33.004 31.823 -0.006 0.000 1.040 122 V HN 3.087 nan 8.190 nan 0.000 0.434 123 G N 3.030 111.838 108.800 0.014 0.000 2.566 123 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.599 123 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.599 123 G C -2.307 172.618 174.900 0.041 0.000 1.292 123 G CA -0.080 45.034 45.100 0.024 0.000 0.922 123 G HN 0.712 nan 8.290 nan 0.000 0.514 124 P HA -0.014 nan 4.420 nan 0.000 0.215 124 P C 2.136 179.507 177.300 0.118 0.000 1.153 124 P CA 1.851 64.997 63.100 0.076 0.000 0.853 124 P CB 0.036 31.779 31.700 0.072 0.000 0.788 125 V N -0.013 119.970 119.914 0.114 0.000 2.358 125 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 125 V C 2.462 178.611 176.094 0.091 0.000 1.047 125 V CA 2.079 64.466 62.300 0.145 0.000 1.035 125 V CB -1.756 30.086 31.823 0.032 0.000 0.658 125 V HN 0.090 nan 8.190 nan 0.000 0.452 126 A N -0.146 122.701 122.820 0.044 0.000 1.865 126 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 126 A C 2.206 179.836 177.584 0.076 0.000 1.191 126 A CA 1.789 53.845 52.037 0.032 0.000 0.623 126 A CB -0.527 18.478 19.000 0.008 0.000 0.826 126 A HN 0.502 nan 8.150 nan 0.000 0.444 127 E N -0.577 119.671 120.200 0.080 0.000 2.085 127 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 127 E C 2.151 178.833 176.600 0.137 0.000 0.994 127 E CA 1.606 58.060 56.400 0.090 0.000 0.801 127 E CB -0.318 29.425 29.700 0.072 0.000 0.743 127 E HN 0.537 nan 8.360 nan 0.000 0.453 128 R N 0.945 121.556 120.500 0.184 0.000 2.092 128 R HA -0.003 4.335 4.340 -0.003 0.000 0.231 128 R C 2.060 178.558 176.300 0.330 0.000 1.119 128 R CA 1.473 57.719 56.100 0.245 0.000 0.970 128 R CB -0.584 29.899 30.300 0.306 0.000 0.864 128 R HN 0.130 nan 8.270 nan 0.000 0.440 129 A N 0.496 123.520 122.820 0.340 0.000 1.969 129 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 129 A C 1.942 179.767 177.584 0.401 0.000 1.169 129 A CA 1.469 53.741 52.037 0.391 0.000 0.635 129 A CB -0.350 18.810 19.000 0.267 0.000 0.810 129 A HN 0.349 nan 8.150 nan 0.000 0.445 130 K N -0.660 119.894 120.400 0.256 0.000 2.057 130 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 130 K C 2.300 179.075 176.600 0.290 0.000 1.049 130 K CA 1.557 57.976 56.287 0.220 0.000 0.931 130 K CB -0.144 32.417 32.500 0.102 0.000 0.714 130 K HN 0.360 nan 8.250 nan 0.000 0.440 131 R N 0.682 121.327 120.500 0.240 0.000 2.092 131 R HA -0.018 4.320 4.340 -0.003 0.000 0.231 131 R C 2.315 178.774 176.300 0.265 0.000 1.119 131 R CA 0.785 57.013 56.100 0.213 0.000 0.970 131 R CB -0.221 30.169 30.300 0.150 0.000 0.864 131 R HN 0.162 nan 8.270 nan 0.000 0.440 132 L N -0.162 121.250 121.223 0.314 0.000 2.017 132 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 132 L C 2.044 179.218 176.870 0.507 0.000 1.073 132 L CA 1.496 56.542 54.840 0.343 0.000 0.745 132 L CB -0.290 41.925 42.059 0.260 0.000 0.894 132 L HN 0.186 nan 8.230 nan 0.000 0.432 133 F N 1.277 121.501 119.950 0.457 0.000 2.065 133 F HA -0.331 4.194 4.527 -0.003 0.000 0.298 133 F C 2.410 178.372 175.800 0.269 0.000 1.112 133 F CA 2.247 60.446 58.000 0.332 0.000 1.212 133 F CB -0.088 38.984 39.000 0.120 0.000 0.975 133 F HN 0.141 nan 8.300 nan 0.000 0.476 134 E N -0.282 120.187 120.200 0.448 0.000 2.118 134 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 134 E C 2.123 178.849 176.600 0.210 0.000 0.992 134 E CA 1.464 58.047 56.400 0.306 0.000 0.804 134 E CB -0.256 29.588 29.700 0.240 0.000 0.741 134 E HN 0.562 nan 8.360 nan 0.000 0.458 135 E N -0.188 120.145 120.200 0.222 0.000 2.118 135 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 135 E C 1.729 178.392 176.600 0.105 0.000 0.992 135 E CA 0.861 57.347 56.400 0.143 0.000 0.804 135 E CB -0.085 29.694 29.700 0.131 0.000 0.741 135 E HN 0.216 nan 8.360 nan 0.000 0.458 136 F N 0.590 120.528 119.950 -0.021 0.000 2.146 136 F HA -0.105 4.420 4.527 -0.004 0.000 0.298 136 F C 2.101 177.852 175.800 -0.081 0.000 1.096 136 F CA 0.869 58.828 58.000 -0.069 0.000 1.275 136 F CB -0.165 38.753 39.000 -0.137 0.000 1.008 136 F HN -0.018 nan 8.300 nan 0.000 0.480 137 L N -0.494 120.794 121.223 0.109 0.000 2.275 137 L HA -0.181 4.157 4.340 -0.003 0.000 0.215 137 L C 2.048 178.959 176.870 0.068 0.000 1.119 137 L CA 1.168 56.054 54.840 0.076 0.000 0.790 137 L CB -0.499 41.633 42.059 0.122 0.000 0.919 137 L HN 0.104 nan 8.230 nan 0.000 0.443 138 K N -0.308 120.129 120.400 0.061 0.000 2.305 138 K HA 0.018 4.336 4.320 -0.003 0.000 0.199 138 K C 0.901 177.506 176.600 0.008 0.000 1.047 138 K CA 0.145 56.454 56.287 0.037 0.000 0.976 138 K CB 0.180 32.701 32.500 0.035 0.000 0.765 138 K HN 0.295 nan 8.250 nan 0.000 0.474 139 R N 0.000 120.491 120.500 -0.015 0.000 2.786 139 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 139 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 139 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535