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 1vsa_1_O DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.774 122.271 120.500 -0.005 0.000 2.740 3 R HA 0.959 5.299 4.340 0.000 0.000 0.282 3 R C -1.490 174.806 176.300 -0.007 0.000 0.969 3 R CA -0.599 55.498 56.100 -0.006 0.000 0.918 3 R CB 1.747 32.044 30.300 -0.006 0.000 1.175 3 R HN 0.574 nan 8.270 nan 0.000 0.464 4 A N 3.352 126.167 122.820 -0.008 0.000 2.520 4 A HA 0.471 4.791 4.320 0.000 0.000 0.298 4 A C -1.309 176.269 177.584 -0.011 0.000 1.051 4 A CA -0.858 51.174 52.037 -0.009 0.000 0.690 4 A CB 1.605 20.600 19.000 -0.008 0.000 1.281 4 A HN 0.946 nan 8.150 nan 0.000 0.402 5 K N -0.178 120.215 120.400 -0.013 0.000 1.761 5 K HA 0.783 5.103 4.320 0.000 0.000 0.275 5 K C 0.047 176.635 176.600 -0.020 0.000 0.950 5 K CA 0.260 56.537 56.287 -0.016 0.000 0.951 5 K CB 0.292 32.783 32.500 -0.016 0.000 2.864 5 K HN 0.417 nan 8.250 nan 0.000 1.032 6 T N -1.701 112.839 114.554 -0.024 0.000 2.818 6 T HA 0.505 4.855 4.350 0.000 0.000 0.177 6 T C 0.910 175.592 174.700 -0.029 0.000 0.760 6 T CA 0.237 62.318 62.100 -0.031 0.000 1.490 6 T CB -0.162 68.682 68.868 -0.040 0.000 2.555 6 T HN 0.883 nan 8.240 nan 0.000 0.410 7 G N 0.012 108.792 108.800 -0.033 0.000 2.938 7 G HA2 -0.235 3.725 3.960 0.000 0.000 0.234 7 G HA3 -0.235 3.725 3.960 0.000 0.000 0.234 7 G C 0.667 175.547 174.900 -0.032 0.000 1.707 7 G CA 0.250 45.333 45.100 -0.028 0.000 1.299 7 G HN 0.669 nan 8.290 nan 0.000 0.515 8 V N 1.603 121.500 119.914 -0.028 0.000 3.539 8 V HA 0.170 4.290 4.120 0.000 0.000 0.262 8 V C 2.606 178.682 176.094 -0.030 0.000 1.381 8 V CA 1.255 63.538 62.300 -0.027 0.000 1.060 8 V CB 0.597 32.411 31.823 -0.015 0.000 0.842 8 V HN 0.762 nan 8.190 nan 0.000 0.445 9 V N 1.180 121.077 119.914 -0.028 0.000 2.238 9 V HA -0.450 3.670 4.120 0.000 0.000 0.253 9 V C 2.429 178.505 176.094 -0.030 0.000 1.050 9 V CA 3.061 65.347 62.300 -0.023 0.000 1.045 9 V CB -1.085 30.724 31.823 -0.024 0.000 0.670 9 V HN 0.571 nan 8.190 nan 0.000 0.469 10 R N 0.764 121.223 120.500 -0.069 0.000 2.143 10 R HA -0.317 4.023 4.340 0.000 0.000 0.239 10 R C 2.674 178.894 176.300 -0.133 0.000 1.126 10 R CA 2.919 58.938 56.100 -0.135 0.000 0.927 10 R CB -0.526 29.631 30.300 -0.239 0.000 0.860 10 R HN 0.746 nan 8.270 nan 0.000 0.433 11 R N 0.276 120.699 120.500 -0.129 0.000 2.159 11 R HA -0.247 4.093 4.340 0.000 0.000 0.249 11 R C 2.269 178.588 176.300 0.032 0.000 1.136 11 R CA 2.261 58.325 56.100 -0.061 0.000 0.951 11 R CB -0.802 29.477 30.300 -0.035 0.000 0.876 11 R HN 0.307 nan 8.270 nan 0.000 0.440 12 R N 0.780 121.295 120.500 0.026 0.000 2.097 12 R HA -0.083 4.257 4.340 0.000 0.000 0.236 12 R C 2.489 178.841 176.300 0.086 0.000 1.135 12 R CA 2.094 58.222 56.100 0.047 0.000 0.934 12 R CB -0.366 29.951 30.300 0.027 0.000 0.846 12 R HN 0.308 nan 8.270 nan 0.000 0.431 13 K N -0.152 120.312 120.400 0.106 0.000 2.173 13 K HA -0.199 4.121 4.320 0.000 0.000 0.207 13 K C 1.715 178.453 176.600 0.230 0.000 1.046 13 K CA 1.550 57.933 56.287 0.160 0.000 0.929 13 K CB -0.223 32.391 32.500 0.191 0.000 0.720 13 K HN 0.403 nan 8.250 nan 0.000 0.453 14 H N 0.219 119.306 119.070 0.029 0.000 2.592 14 H HA 0.046 4.602 4.556 0.000 0.000 0.265 14 H C 1.828 177.205 175.328 0.083 0.000 0.955 14 H CA 0.649 56.741 56.048 0.073 0.000 1.175 14 H CB 0.326 30.142 29.762 0.090 0.000 1.433 14 H HN 0.258 nan 8.280 nan 0.000 0.537 15 K N 1.197 121.697 120.400 0.166 0.000 2.155 15 K HA -0.068 4.252 4.320 0.000 0.000 0.203 15 K C 1.418 178.052 176.600 0.058 0.000 1.052 15 K CA 0.910 57.258 56.287 0.102 0.000 0.948 15 K CB 0.070 32.613 32.500 0.072 0.000 0.728 15 K HN 0.070 nan 8.250 nan 0.000 0.448 16 K N 1.209 121.638 120.400 0.048 0.000 2.034 16 K HA -0.180 4.140 4.320 0.000 0.000 0.214 16 K C 2.196 178.797 176.600 0.003 0.000 1.051 16 K CA 2.309 58.608 56.287 0.020 0.000 0.931 16 K CB -0.549 31.960 32.500 0.016 0.000 0.715 16 K HN 0.173 nan 8.250 nan 0.000 0.446 17 I N 1.364 121.935 120.570 0.001 0.000 2.068 17 I HA -0.387 3.783 4.170 0.000 0.000 0.238 17 I C 2.352 178.456 176.117 -0.022 0.000 1.046 17 I CA 1.520 62.808 61.300 -0.020 0.000 1.306 17 I CB -0.674 37.311 38.000 -0.025 0.000 1.023 17 I HN 0.170 nan 8.210 nan 0.000 0.399 18 L N 0.301 121.530 121.223 0.009 0.000 2.077 18 L HA -0.374 3.966 4.340 0.000 0.000 0.231 18 L C 2.754 179.598 176.870 -0.044 0.000 1.100 18 L CA 1.705 56.542 54.840 -0.004 0.000 0.819 18 L CB -0.968 41.107 42.059 0.026 0.000 0.913 18 L HN 0.301 nan 8.230 nan 0.000 0.446 19 K N -0.383 119.995 120.400 -0.036 0.000 2.032 19 K HA -0.116 4.204 4.320 0.000 0.000 0.209 19 K C 1.966 178.508 176.600 -0.096 0.000 1.048 19 K CA 1.176 57.430 56.287 -0.055 0.000 0.927 19 K CB -0.506 31.974 32.500 -0.033 0.000 0.712 19 K HN 0.260 nan 8.250 nan 0.000 0.441 20 L N 0.353 121.518 121.223 -0.097 0.000 2.376 20 L HA -0.026 4.314 4.340 0.000 0.000 0.219 20 L C 2.082 178.779 176.870 -0.288 0.000 1.133 20 L CA 1.017 55.776 54.840 -0.135 0.000 0.816 20 L CB -1.208 40.807 42.059 -0.073 0.000 0.933 20 L HN 0.056 nan 8.230 nan 0.000 0.449 21 A N -1.456 121.188 122.820 -0.294 0.000 2.132 21 A HA -0.017 4.303 4.320 0.000 0.000 0.213 21 A C 1.092 178.334 177.584 -0.570 0.000 1.154 21 A CA 0.054 51.788 52.037 -0.505 0.000 0.753 21 A CB -0.033 18.884 19.000 -0.140 0.000 0.826 21 A HN 0.032 nan 8.150 nan 0.000 0.469 22 K N 0.567 120.770 120.400 -0.328 0.000 2.437 22 K HA 0.223 4.543 4.320 0.000 0.000 0.277 22 K C 1.044 177.495 176.600 -0.249 0.000 1.073 22 K CA 1.015 57.170 56.287 -0.219 0.000 1.105 22 K CB -0.063 32.356 32.500 -0.136 0.000 0.881 22 K HN 0.737 nan 8.250 nan 0.000 0.475 23 G N 2.994 111.708 108.800 -0.144 0.000 2.284 23 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 23 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 23 G C 0.108 175.061 174.900 0.089 0.000 0.998 23 G CA -0.514 44.547 45.100 -0.065 0.000 0.651 23 G HN 0.550 nan 8.290 nan 0.000 0.489 24 Y N -0.678 119.634 120.300 0.021 0.000 2.281 24 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 24 Y C 1.624 177.624 175.900 0.167 0.000 1.304 24 Y CA -0.596 57.543 58.100 0.065 0.000 1.465 24 Y CB 0.695 39.179 38.460 0.039 0.000 1.350 24 Y HN 0.309 nan 8.280 nan 0.000 0.575 25 W N 0.656 122.028 121.300 0.120 0.000 1.843 25 W HA 0.136 4.796 4.660 0.000 0.000 0.515 25 W C 1.557 178.087 176.519 0.019 0.000 1.221 25 W CA 0.304 57.673 57.345 0.040 0.000 1.006 25 W CB -0.653 28.808 29.460 0.002 0.000 2.446 25 W HN 0.680 nan 8.180 nan 0.000 0.655 26 G N 0.975 109.768 108.800 -0.011 0.000 2.041 26 G HA2 -0.296 3.664 3.960 0.000 0.000 0.187 26 G HA3 -0.296 3.664 3.960 0.000 0.000 0.187 26 G C 0.754 175.591 174.900 -0.104 0.000 1.497 26 G CA 1.247 46.081 45.100 -0.442 0.000 1.012 26 G HN 0.442 nan 8.290 nan 0.000 0.383 27 L N 0.149 121.281 121.223 -0.152 0.000 2.395 27 L HA 0.076 4.416 4.340 0.000 0.000 0.218 27 L C 2.949 179.779 176.870 -0.065 0.000 1.130 27 L CA 0.331 55.105 54.840 -0.110 0.000 0.826 27 L CB -0.288 41.683 42.059 -0.147 0.000 0.941 27 L HN 0.313 nan 8.230 nan 0.000 0.451 28 R N 0.172 120.657 120.500 -0.026 0.000 2.341 28 R HA -0.076 4.264 4.340 0.000 0.000 0.213 28 R C 1.899 178.320 176.300 0.203 0.000 1.082 28 R CA 1.291 57.413 56.100 0.038 0.000 1.017 28 R CB -0.180 30.093 30.300 -0.045 0.000 0.860 28 R HN 0.434 nan 8.270 nan 0.000 0.473 29 S N -0.626 115.165 115.700 0.151 0.000 2.559 29 S HA 0.185 4.655 4.470 0.000 0.000 0.226 29 S C 0.581 175.201 174.600 0.035 0.000 1.000 29 S CA -0.442 57.832 58.200 0.123 0.000 0.948 29 S CB 0.616 63.917 63.200 0.168 0.000 0.870 29 S HN 0.002 nan 8.310 nan 0.000 0.497 30 K N 1.255 121.649 120.400 -0.009 0.000 3.257 30 K HA 0.402 4.722 4.320 0.000 0.000 0.196 30 K C -0.845 175.658 176.600 -0.161 0.000 1.089 30 K CA 0.067 56.321 56.287 -0.055 0.000 0.959 30 K CB 0.605 33.086 32.500 -0.031 0.000 0.719 30 K HN 0.205 nan 8.250 nan 0.000 0.446 31 S N 0.187 115.764 115.700 -0.205 0.000 2.543 31 S HA 0.413 4.883 4.470 0.000 0.000 0.273 31 S C 0.244 174.635 174.600 -0.348 0.000 1.152 31 S CA -0.714 57.208 58.200 -0.463 0.000 0.910 31 S CB 0.493 63.419 63.200 -0.455 0.000 1.105 31 S HN 0.162 nan 8.310 nan 0.000 0.465 32 F N 4.105 124.088 119.950 0.054 0.000 2.128 32 F HA 0.175 4.702 4.527 -0.000 0.000 0.295 32 F C 2.227 178.040 175.800 0.023 0.000 1.100 32 F CA 1.129 59.183 58.000 0.091 0.000 1.260 32 F CB -0.888 38.310 39.000 0.331 0.000 1.009 32 F HN 0.656 nan 8.300 nan 0.000 0.476 33 R N 0.248 120.983 120.500 0.391 0.000 2.161 33 R HA 0.090 4.430 4.340 0.000 0.000 0.213 33 R C 1.724 178.027 176.300 0.005 0.000 1.055 33 R CA 0.556 56.806 56.100 0.251 0.000 0.996 33 R CB -0.408 30.095 30.300 0.339 0.000 0.901 33 R HN 0.084 nan 8.270 nan 0.000 0.456 34 K N 1.544 121.880 120.400 -0.106 0.000 2.005 34 K HA 0.106 4.426 4.320 0.000 0.000 0.206 34 K C 2.286 178.782 176.600 -0.174 0.000 1.044 34 K CA 1.560 57.763 56.287 -0.139 0.000 0.942 34 K CB -0.630 31.773 32.500 -0.162 0.000 0.727 34 K HN 0.235 nan 8.250 nan 0.000 0.439 35 A N 1.641 124.374 122.820 -0.145 0.000 1.908 35 A HA -0.203 4.117 4.320 0.000 0.000 0.218 35 A C 2.302 179.717 177.584 -0.281 0.000 1.181 35 A CA 1.797 53.764 52.037 -0.116 0.000 0.627 35 A CB -0.499 18.480 19.000 -0.035 0.000 0.818 35 A HN 0.300 nan 8.150 nan 0.000 0.445 36 R N -0.094 120.219 120.500 -0.311 0.000 2.112 36 R HA -0.225 4.115 4.340 0.000 0.000 0.242 36 R C 1.868 177.327 176.300 -1.401 0.000 1.137 36 R CA 2.149 57.913 56.100 -0.560 0.000 0.944 36 R CB -0.355 29.801 30.300 -0.242 0.000 0.857 36 R HN 0.668 nan 8.270 nan 0.000 0.435 37 E N -1.346 118.355 120.200 -0.832 0.000 2.463 37 E HA -0.122 4.228 4.350 0.000 0.000 0.201 37 E C 1.237 177.503 176.600 -0.556 0.000 1.045 37 E CA 1.119 57.128 56.400 -0.653 0.000 0.872 37 E CB 0.211 29.835 29.700 -0.127 0.000 0.797 37 E HN 0.326 nan 8.360 nan 0.000 0.538 38 T N -0.098 114.107 114.554 -0.583 0.000 3.042 38 T HA 0.089 4.439 4.350 0.000 0.000 0.245 38 T C 1.574 176.075 174.700 -0.332 0.000 1.029 38 T CA -0.117 61.755 62.100 -0.380 0.000 1.120 38 T CB 0.197 68.874 68.868 -0.319 0.000 0.917 38 T HN 0.083 nan 8.240 nan 0.000 0.467 39 L N 0.384 121.355 121.223 -0.420 0.000 2.357 39 L HA -0.086 4.254 4.340 0.000 0.000 0.220 39 L C 1.894 178.796 176.870 0.054 0.000 1.123 39 L CA 1.486 56.221 54.840 -0.176 0.000 0.782 39 L CB -1.093 40.847 42.059 -0.199 0.000 0.910 39 L HN 0.314 nan 8.230 nan 0.000 0.442 40 F N 0.073 119.963 119.950 -0.099 0.000 2.188 40 F HA 0.048 4.575 4.527 -0.000 0.000 0.289 40 F C 2.726 178.360 175.800 -0.276 0.000 1.082 40 F CA 0.154 58.079 58.000 -0.125 0.000 1.282 40 F CB -0.398 38.540 39.000 -0.103 0.000 1.060 40 F HN 0.019 nan 8.300 nan 0.000 0.493 41 A N 0.897 123.554 122.820 -0.272 0.000 1.821 41 A HA -0.022 4.298 4.320 0.000 0.000 0.215 41 A C 2.357 179.497 177.584 -0.741 0.000 1.214 41 A CA 1.584 53.081 52.037 -0.901 0.000 0.608 41 A CB -1.431 17.179 19.000 -0.650 0.000 0.862 41 A HN 0.288 nan 8.150 nan 0.000 0.448 42 A N -0.552 122.052 122.820 -0.361 0.000 1.903 42 A HA -0.021 4.299 4.320 0.000 0.000 0.219 42 A C 2.427 180.008 177.584 -0.006 0.000 1.191 42 A CA 2.555 54.514 52.037 -0.130 0.000 0.638 42 A CB -1.682 17.287 19.000 -0.052 0.000 0.823 42 A HN 0.907 nan 8.150 nan 0.000 0.451 43 G N -0.469 108.335 108.800 0.005 0.000 2.701 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.215 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.215 43 G C 1.406 176.411 174.900 0.176 0.000 1.297 43 G CA 1.030 46.189 45.100 0.099 0.000 0.807 43 G HN 0.688 nan 8.290 nan 0.000 0.608 44 N N -0.525 118.285 118.700 0.183 0.000 2.132 44 N HA -0.146 4.594 4.740 0.000 0.000 0.191 44 N C 2.075 177.872 175.510 0.479 0.000 1.015 44 N CA 1.280 54.532 53.050 0.336 0.000 0.864 44 N CB -0.246 38.421 38.487 0.300 0.000 1.006 44 N HN 0.572 nan 8.380 nan 0.000 0.430 45 Y N 0.474 120.865 120.300 0.151 0.000 2.395 45 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 45 Y C 2.556 178.526 175.900 0.117 0.000 1.123 45 Y CA -0.110 58.093 58.100 0.172 0.000 1.227 45 Y CB 0.065 38.569 38.460 0.073 0.000 1.012 45 Y HN 0.122 nan 8.280 nan 0.000 0.552 46 A N 0.690 123.648 122.820 0.229 0.000 1.832 46 A HA -0.234 4.086 4.320 0.000 0.000 0.214 46 A C 1.914 179.611 177.584 0.188 0.000 1.200 46 A CA 1.561 53.685 52.037 0.146 0.000 0.610 46 A CB -1.436 17.639 19.000 0.124 0.000 0.842 46 A HN 0.533 nan 8.150 nan 0.000 0.444 47 Y N 0.700 121.072 120.300 0.120 0.000 2.009 47 Y HA -0.140 4.410 4.550 -0.000 0.000 0.260 47 Y C 2.658 178.628 175.900 0.116 0.000 1.118 47 Y CA 1.731 59.889 58.100 0.098 0.000 1.087 47 Y CB -1.217 37.294 38.460 0.084 0.000 0.970 47 Y HN 0.364 nan 8.280 nan 0.000 0.481 48 A N 0.355 122.906 122.820 -0.448 0.000 1.906 48 A HA -0.428 3.892 4.320 0.000 0.000 0.222 48 A C 1.981 179.398 177.584 -0.277 0.000 1.282 48 A CA 2.602 54.353 52.037 -0.477 0.000 0.675 48 A CB -1.961 17.027 19.000 -0.020 0.000 0.838 48 A HN 0.826 nan 8.150 nan 0.000 0.469 49 H N -0.842 118.135 119.070 -0.154 0.000 2.554 49 H HA -0.082 4.474 4.556 -0.000 0.000 0.292 49 H C 1.947 177.187 175.328 -0.148 0.000 1.066 49 H CA 1.233 57.209 56.048 -0.120 0.000 1.206 49 H CB -0.182 29.556 29.762 -0.040 0.000 1.351 49 H HN 0.535 nan 8.280 nan 0.000 0.598 50 R N 0.232 120.638 120.500 -0.156 0.000 2.055 50 R HA -0.088 4.252 4.340 0.000 0.000 0.228 50 R C 1.800 177.999 176.300 -0.168 0.000 1.143 50 R CA 1.051 57.054 56.100 -0.162 0.000 0.945 50 R CB 0.186 30.329 30.300 -0.260 0.000 0.841 50 R HN 0.134 nan 8.270 nan 0.000 0.429 51 K N 0.409 120.674 120.400 -0.224 0.000 2.209 51 K HA -0.112 4.208 4.320 0.000 0.000 0.204 51 K C 2.071 178.566 176.600 -0.176 0.000 1.048 51 K CA 0.895 57.078 56.287 -0.172 0.000 0.940 51 K CB -0.115 32.282 32.500 -0.172 0.000 0.729 51 K HN 0.178 nan 8.250 nan 0.000 0.451 52 R N 0.977 121.344 120.500 -0.222 0.000 2.088 52 R HA -0.147 4.193 4.340 0.000 0.000 0.232 52 R C 2.363 178.562 176.300 -0.168 0.000 1.136 52 R CA 1.686 57.634 56.100 -0.255 0.000 0.926 52 R CB -0.707 29.313 30.300 -0.466 0.000 0.837 52 R HN 0.404 nan 8.270 nan 0.000 0.429 53 R N 1.248 121.674 120.500 -0.123 0.000 2.103 53 R HA -0.152 4.188 4.340 0.000 0.000 0.242 53 R C 2.019 178.231 176.300 -0.147 0.000 1.142 53 R CA 1.739 57.772 56.100 -0.111 0.000 0.960 53 R CB -0.430 29.804 30.300 -0.110 0.000 0.858 53 R HN 0.192 nan 8.270 nan 0.000 0.439 54 K N 0.665 120.983 120.400 -0.136 0.000 2.007 54 K HA -0.011 4.309 4.320 0.000 0.000 0.206 54 K C 2.293 178.801 176.600 -0.154 0.000 1.047 54 K CA 1.382 57.593 56.287 -0.125 0.000 0.937 54 K CB -0.187 32.263 32.500 -0.084 0.000 0.718 54 K HN 0.160 nan 8.250 nan 0.000 0.438 55 R N 1.147 121.559 120.500 -0.147 0.000 2.226 55 R HA -0.175 4.165 4.340 0.000 0.000 0.246 55 R C 1.910 178.101 176.300 -0.181 0.000 1.161 55 R CA 1.303 57.307 56.100 -0.160 0.000 0.997 55 R CB -0.251 29.962 30.300 -0.145 0.000 0.870 55 R HN 0.385 nan 8.270 nan 0.000 0.465 56 D N 0.098 120.411 120.400 -0.144 0.000 2.129 56 D HA -0.116 4.524 4.640 0.000 0.000 0.220 56 D C 1.528 177.740 176.300 -0.147 0.000 0.988 56 D CA 0.847 54.790 54.000 -0.095 0.000 0.904 56 D CB -0.086 40.722 40.800 0.013 0.000 1.018 56 D HN -0.038 nan 8.370 nan 0.000 0.444 57 F N 1.858 121.591 119.950 -0.360 0.000 2.204 57 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 57 F C 2.514 177.520 175.800 -1.323 0.000 1.058 57 F CA 0.981 58.673 58.000 -0.514 0.000 1.313 57 F CB -0.541 38.321 39.000 -0.231 0.000 1.051 57 F HN 0.026 nan 8.300 nan 0.000 0.505 58 R N -0.106 119.758 120.500 -1.060 0.000 2.187 58 R HA -0.128 4.212 4.340 0.000 0.000 0.215 58 R C 2.218 177.979 176.300 -0.899 0.000 1.106 58 R CA 1.433 56.687 56.100 -1.410 0.000 0.869 58 R CB -0.709 29.234 30.300 -0.594 0.000 0.789 58 R HN 0.101 nan 8.270 nan 0.000 0.447 59 R N 1.042 121.276 120.500 -0.443 0.000 2.154 59 R HA -0.184 4.156 4.340 0.000 0.000 0.248 59 R C 2.484 178.628 176.300 -0.260 0.000 1.155 59 R CA 1.324 57.266 56.100 -0.264 0.000 0.979 59 R CB -0.756 29.429 30.300 -0.192 0.000 0.869 59 R HN 0.346 nan 8.270 nan 0.000 0.452 60 L N 0.530 121.540 121.223 -0.355 0.000 2.034 60 L HA -0.278 4.062 4.340 0.000 0.000 0.217 60 L C 1.932 178.712 176.870 -0.149 0.000 1.077 60 L CA 1.746 56.419 54.840 -0.278 0.000 0.769 60 L CB -0.380 41.456 42.059 -0.370 0.000 0.890 60 L HN 0.288 nan 8.230 nan 0.000 0.435 61 W N 0.214 121.430 121.300 -0.140 0.000 2.329 61 W HA -0.234 4.426 4.660 0.000 0.000 0.324 61 W C 2.552 178.960 176.519 -0.186 0.000 1.222 61 W CA 1.033 58.285 57.345 -0.155 0.000 1.270 61 W CB -1.448 27.933 29.460 -0.131 0.000 1.167 61 W HN 0.233 nan 8.180 nan 0.000 0.467 62 I N 0.060 120.653 120.570 0.039 0.000 2.504 62 I HA -0.482 3.688 4.170 0.000 0.000 0.230 62 I C 2.145 178.144 176.117 -0.196 0.000 0.933 62 I CA 2.753 63.960 61.300 -0.156 0.000 1.236 62 I CB -1.313 36.558 38.000 -0.215 0.000 0.947 62 I HN -0.173 nan 8.210 nan 0.000 0.390 63 V N -0.000 119.829 119.914 -0.141 0.000 2.256 63 V HA -0.167 3.953 4.120 0.000 0.000 0.240 63 V C 2.403 178.441 176.094 -0.094 0.000 1.036 63 V CA 1.453 63.681 62.300 -0.120 0.000 1.008 63 V CB -0.732 31.037 31.823 -0.091 0.000 0.648 63 V HN 0.327 nan 8.190 nan 0.000 0.453 64 R N -0.208 120.250 120.500 -0.071 0.000 2.265 64 R HA -0.251 4.089 4.340 0.000 0.000 0.268 64 R C 1.995 178.243 176.300 -0.086 0.000 1.178 64 R CA 2.004 58.068 56.100 -0.060 0.000 1.005 64 R CB -1.096 29.176 30.300 -0.046 0.000 0.891 64 R HN 0.519 nan 8.270 nan 0.000 0.472 65 I N 0.425 120.922 120.570 -0.122 0.000 2.110 65 I HA -0.275 3.895 4.170 0.000 0.000 0.236 65 I C 2.132 178.156 176.117 -0.155 0.000 1.068 65 I CA 1.410 62.594 61.300 -0.193 0.000 1.333 65 I CB -0.427 37.434 38.000 -0.232 0.000 1.054 65 I HN 0.110 nan 8.210 nan 0.000 0.402 66 N N 0.848 119.475 118.700 -0.122 0.000 2.205 66 N HA -0.164 4.576 4.740 0.000 0.000 0.186 66 N C 1.638 177.154 175.510 0.011 0.000 1.015 66 N CA 1.349 54.382 53.050 -0.027 0.000 0.862 66 N CB -0.157 38.306 38.487 -0.039 0.000 0.986 66 N HN 0.392 nan 8.380 nan 0.000 0.429 67 A N 0.569 123.377 122.820 -0.020 0.000 1.885 67 A HA -0.148 4.172 4.320 0.000 0.000 0.215 67 A C 2.116 179.723 177.584 0.037 0.000 1.255 67 A CA 2.527 54.566 52.037 0.004 0.000 0.692 67 A CB -1.494 17.498 19.000 -0.013 0.000 0.842 67 A HN 0.378 nan 8.150 nan 0.000 0.465 68 A N -1.254 121.585 122.820 0.032 0.000 2.238 68 A HA 0.111 4.431 4.320 0.000 0.000 0.208 68 A C 2.110 179.768 177.584 0.123 0.000 1.177 68 A CA 1.286 53.378 52.037 0.091 0.000 0.804 68 A CB -1.328 17.736 19.000 0.107 0.000 0.823 68 A HN 1.304 nan 8.150 nan 0.000 0.482 69 C N -1.011 118.346 119.300 0.095 0.000 2.448 69 C HA 0.101 4.561 4.460 0.000 0.000 0.280 69 C C 2.323 177.455 174.990 0.236 0.000 1.398 69 C CA 0.511 59.668 59.018 0.231 0.000 1.774 69 C CB -1.281 26.660 27.740 0.335 0.000 1.888 69 C HN 0.587 nan 8.230 nan 0.000 0.519 70 R N 0.660 121.265 120.500 0.176 0.000 2.236 70 R HA -0.060 4.280 4.340 0.000 0.000 0.208 70 R C 2.492 178.884 176.300 0.154 0.000 1.036 70 R CA 1.068 57.257 56.100 0.148 0.000 1.001 70 R CB -0.417 29.949 30.300 0.110 0.000 0.896 70 R HN 0.738 nan 8.270 nan 0.000 0.464 71 Q N 0.812 120.733 119.800 0.201 0.000 1.993 71 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 71 Q C 1.479 177.643 176.000 0.273 0.000 0.984 71 Q CA 1.568 57.513 55.803 0.236 0.000 0.837 71 Q CB -0.021 28.909 28.738 0.320 0.000 0.902 71 Q HN 0.605 nan 8.270 nan 0.000 0.423 72 H N -1.537 117.586 119.070 0.088 0.000 2.521 72 H HA 0.009 4.565 4.556 0.000 0.000 0.286 72 H C 1.240 176.565 175.328 -0.004 0.000 1.034 72 H CA 0.242 56.293 56.048 0.006 0.000 1.278 72 H CB 0.525 30.241 29.762 -0.078 0.000 1.386 72 H HN 0.603 nan 8.280 nan 0.000 0.567 73 G N 0.835 109.735 108.800 0.167 0.000 2.882 73 G HA2 -0.247 3.713 3.960 0.000 0.000 0.198 73 G HA3 -0.247 3.713 3.960 0.000 0.000 0.198 73 G C -0.129 174.818 174.900 0.079 0.000 1.977 73 G CA -0.220 44.932 45.100 0.087 0.000 1.541 73 G HN 0.181 nan 8.290 nan 0.000 0.567 74 L N 1.444 122.683 121.223 0.027 0.000 2.498 74 L HA 0.524 4.864 4.340 0.000 0.000 0.293 74 L C -0.021 176.945 176.870 0.160 0.000 1.271 74 L CA -0.251 54.578 54.840 -0.019 0.000 0.831 74 L CB -0.254 41.622 42.059 -0.305 0.000 1.091 74 L HN 0.495 nan 8.230 nan 0.000 0.535 75 N N -0.798 118.055 118.700 0.255 0.000 2.324 75 N HA 0.214 4.954 4.740 0.000 0.000 0.285 75 N C -0.154 175.669 175.510 0.522 0.000 1.076 75 N CA -0.611 52.683 53.050 0.407 0.000 0.864 75 N CB 1.054 39.676 38.487 0.225 0.000 1.632 75 N HN 0.721 nan 8.380 nan 0.000 0.478 76 Y N 2.935 123.402 120.300 0.279 0.000 1.348 76 Y HA -0.491 4.059 4.550 -0.000 0.000 0.090 76 Y C 2.134 178.118 175.900 0.140 0.000 0.589 76 Y CA 2.425 60.557 58.100 0.053 0.000 0.284 76 Y CB -0.961 37.485 38.460 -0.023 0.000 0.543 76 Y HN 0.877 nan 8.280 nan 0.000 0.828 77 S N -1.386 113.770 115.700 -0.907 0.000 2.430 77 S HA -0.475 3.995 4.470 0.000 0.000 0.536 77 S C 1.611 176.057 174.600 -0.256 0.000 0.920 77 S CA 4.138 61.944 58.200 -0.657 0.000 3.374 77 S CB -2.371 60.691 63.200 -0.228 0.000 2.344 77 S HN 1.364 nan 8.310 nan 0.000 0.568 78 T N -0.066 114.456 114.554 -0.053 0.000 2.778 78 T HA -0.148 4.202 4.350 0.000 0.000 0.269 78 T C 1.418 176.219 174.700 0.168 0.000 1.050 78 T CA 1.759 63.884 62.100 0.042 0.000 1.137 78 T CB -1.114 67.752 68.868 -0.003 0.000 0.860 78 T HN 0.596 nan 8.240 nan 0.000 0.468 79 F N 2.079 122.017 119.950 -0.019 0.000 2.043 79 F HA -0.179 4.348 4.527 0.000 0.000 0.297 79 F C 2.105 177.940 175.800 0.058 0.000 1.121 79 F CA 1.047 59.075 58.000 0.046 0.000 1.199 79 F CB -0.165 38.887 39.000 0.088 0.000 0.968 79 F HN -0.008 nan 8.300 nan 0.000 0.478 80 I N 0.869 121.595 120.570 0.261 0.000 2.181 80 I HA -0.394 3.776 4.170 0.000 0.000 0.247 80 I C 2.470 178.693 176.117 0.177 0.000 1.081 80 I CA 1.781 63.148 61.300 0.112 0.000 1.340 80 I CB -2.091 35.853 38.000 -0.094 0.000 1.036 80 I HN 0.426 nan 8.210 nan 0.000 0.417 81 H N 1.486 120.593 119.070 0.062 0.000 2.289 81 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 81 H C 2.235 177.608 175.328 0.075 0.000 1.091 81 H CA 2.108 58.183 56.048 0.045 0.000 1.274 81 H CB -0.623 29.151 29.762 0.021 0.000 1.364 81 H HN 0.331 nan 8.280 nan 0.000 0.490 82 G N 1.349 110.374 108.800 0.375 0.000 2.606 82 G HA2 -0.301 3.659 3.960 0.000 0.000 0.223 82 G HA3 -0.301 3.659 3.960 0.000 0.000 0.223 82 G C 1.893 176.908 174.900 0.192 0.000 1.106 82 G CA 1.235 46.486 45.100 0.252 0.000 0.745 82 G HN 0.479 nan 8.290 nan 0.000 0.597 83 L N -0.004 121.332 121.223 0.190 0.000 2.044 83 L HA 0.217 4.557 4.340 0.000 0.000 0.205 83 L C 2.601 179.493 176.870 0.037 0.000 1.075 83 L CA 2.035 56.946 54.840 0.118 0.000 0.747 83 L CB -0.579 41.553 42.059 0.121 0.000 0.903 83 L HN -0.025 nan 8.230 nan 0.000 0.435 84 K N 0.362 120.740 120.400 -0.036 0.000 1.985 84 K HA -0.180 4.140 4.320 0.000 0.000 0.210 84 K C 2.169 178.698 176.600 -0.118 0.000 1.047 84 K CA 1.600 57.810 56.287 -0.128 0.000 0.932 84 K CB -0.583 31.747 32.500 -0.283 0.000 0.716 84 K HN 0.095 nan 8.250 nan 0.000 0.439 85 K N 0.673 120.988 120.400 -0.142 0.000 2.360 85 K HA -0.045 4.275 4.320 0.000 0.000 0.201 85 K C 1.325 177.943 176.600 0.030 0.000 1.046 85 K CA 1.105 57.393 56.287 0.001 0.000 0.940 85 K CB -0.433 32.194 32.500 0.212 0.000 0.748 85 K HN 0.218 nan 8.250 nan 0.000 0.465 86 A N -1.023 121.816 122.820 0.031 0.000 1.994 86 A HA 0.178 4.498 4.320 0.000 0.000 0.202 86 A C 1.922 179.517 177.584 0.018 0.000 1.286 86 A CA 1.681 53.738 52.037 0.034 0.000 0.653 86 A CB -0.985 18.042 19.000 0.046 0.000 0.926 86 A HN 0.419 nan 8.150 nan 0.000 0.494 87 G N -2.358 106.450 108.800 0.013 0.000 3.163 87 G HA2 0.411 4.371 3.960 0.000 0.000 0.152 87 G HA3 0.411 4.371 3.960 0.000 0.000 0.152 87 G C 0.232 175.134 174.900 0.004 0.000 1.379 87 G CA 0.610 45.714 45.100 0.007 0.000 0.789 87 G HN 1.166 nan 8.290 nan 0.000 0.960 88 I N -2.654 117.921 120.570 0.008 0.000 3.493 88 I HA 0.947 5.117 4.170 0.000 0.000 0.315 88 I C -2.087 174.035 176.117 0.009 0.000 1.202 88 I CA -1.580 59.723 61.300 0.005 0.000 0.943 88 I CB 2.068 40.073 38.000 0.008 0.000 1.349 88 I HN -0.115 nan 8.210 nan 0.000 0.480 89 E N 0.768 120.973 120.200 0.008 0.000 2.313 89 E HA 0.766 5.116 4.350 0.000 0.000 0.280 89 E C -1.267 175.338 176.600 0.008 0.000 0.898 89 E CA -0.438 55.968 56.400 0.011 0.000 0.803 89 E CB 2.403 32.104 29.700 0.002 0.000 1.286 89 E HN 0.628 nan 8.360 nan 0.000 0.401 90 V N 1.321 121.241 119.914 0.010 0.000 3.153 90 V HA 0.552 4.672 4.120 0.000 0.000 0.306 90 V C -0.773 175.312 176.094 -0.016 0.000 1.550 90 V CA -0.285 62.012 62.300 -0.005 0.000 1.027 90 V CB 2.258 34.077 31.823 -0.006 0.000 1.071 90 V HN 0.832 nan 8.190 nan 0.000 0.475 91 D N -0.163 120.211 120.400 -0.043 0.000 3.559 91 D HA -0.140 4.500 4.640 0.000 0.000 0.134 91 D C 0.399 176.614 176.300 -0.142 0.000 0.596 91 D CA 0.787 54.742 54.000 -0.076 0.000 0.766 91 D CB -0.715 40.046 40.800 -0.064 0.000 1.384 91 D HN 0.844 nan 8.370 nan 0.000 0.358 92 R N 0.563 120.985 120.500 -0.130 0.000 2.291 92 R HA -0.233 4.107 4.340 0.000 0.000 0.270 92 R C 0.330 176.417 176.300 -0.356 0.000 1.002 92 R CA 1.105 57.084 56.100 -0.202 0.000 0.920 92 R CB -0.150 30.020 30.300 -0.217 0.000 2.449 92 R HN 0.117 nan 8.270 nan 0.000 0.527 93 K N 1.723 121.957 120.400 -0.276 0.000 2.531 93 K HA -0.298 4.021 4.320 0.000 0.000 0.199 93 K C 1.235 177.447 176.600 -0.648 0.000 1.047 93 K CA 2.227 58.336 56.287 -0.296 0.000 0.930 93 K CB -0.554 31.917 32.500 -0.049 0.000 0.762 93 K HN 0.875 nan 8.250 nan 0.000 0.498 94 N N 0.089 118.092 118.700 -1.161 0.000 2.148 94 N HA -0.095 4.645 4.740 0.000 0.000 0.186 94 N C 1.519 176.646 175.510 -0.638 0.000 1.031 94 N CA 0.818 52.983 53.050 -1.474 0.000 0.848 94 N CB -0.514 37.039 38.487 -1.556 0.000 1.005 94 N HN 0.052 nan 8.380 nan 0.000 0.427 95 L N 0.927 121.888 121.223 -0.436 0.000 2.129 95 L HA -0.094 4.246 4.340 0.000 0.000 0.212 95 L C 2.489 179.233 176.870 -0.211 0.000 1.087 95 L CA 1.058 55.752 54.840 -0.243 0.000 0.757 95 L CB -0.908 41.047 42.059 -0.173 0.000 0.896 95 L HN 0.273 nan 8.230 nan 0.000 0.434 96 A N 0.610 123.275 122.820 -0.257 0.000 2.330 96 A HA -0.239 4.081 4.320 0.000 0.000 0.207 96 A C 1.958 179.428 177.584 -0.190 0.000 1.261 96 A CA 1.454 53.363 52.037 -0.214 0.000 0.753 96 A CB -0.902 17.949 19.000 -0.248 0.000 0.754 96 A HN 0.648 nan 8.150 nan 0.000 0.512 97 D N -0.524 119.773 120.400 -0.173 0.000 2.348 97 D HA -0.102 4.538 4.640 0.000 0.000 0.216 97 D C 0.572 176.834 176.300 -0.063 0.000 0.970 97 D CA 0.285 54.217 54.000 -0.115 0.000 0.889 97 D CB -0.112 40.623 40.800 -0.109 0.000 0.912 97 D HN 0.277 nan 8.370 nan 0.000 0.524 98 L N 1.163 122.355 121.223 -0.051 0.000 2.530 98 L HA 0.152 4.492 4.340 0.000 0.000 0.247 98 L C 0.945 177.836 176.870 0.036 0.000 1.416 98 L CA 0.519 55.362 54.840 0.004 0.000 1.202 98 L CB -0.538 41.534 42.059 0.022 0.000 1.415 98 L HN 0.221 nan 8.230 nan 0.000 0.443 99 A N 0.318 123.149 122.820 0.019 0.000 2.260 99 A HA 0.050 4.370 4.320 0.000 0.000 0.153 99 A C 1.505 179.104 177.584 0.025 0.000 1.906 99 A CA 0.207 52.267 52.037 0.040 0.000 1.444 99 A CB 0.127 19.103 19.000 -0.040 0.000 1.615 99 A HN 0.142 nan 8.150 nan 0.000 0.356 100 V N 0.942 120.855 119.914 -0.002 0.000 2.307 100 V HA 0.025 4.145 4.120 0.000 0.000 0.245 100 V C 1.000 177.101 176.094 0.011 0.000 1.045 100 V CA 1.767 64.066 62.300 -0.002 0.000 1.024 100 V CB -0.535 31.278 31.823 -0.017 0.000 0.651 100 V HN 0.482 nan 8.190 nan 0.000 0.449 101 R N -0.359 120.149 120.500 0.014 0.000 2.502 101 R HA 0.487 4.827 4.340 0.000 0.000 0.298 101 R C -0.938 175.380 176.300 0.030 0.000 1.018 101 R CA -0.500 55.611 56.100 0.020 0.000 0.899 101 R CB 1.366 31.673 30.300 0.012 0.000 1.181 101 R HN 0.309 nan 8.270 nan 0.000 0.444 102 E N 1.822 122.046 120.200 0.040 0.000 2.484 102 E HA -0.128 4.222 4.350 0.000 0.000 0.181 102 E C -2.101 174.546 176.600 0.077 0.000 1.458 102 E CA -0.012 56.418 56.400 0.050 0.000 0.667 102 E CB -0.344 29.378 29.700 0.037 0.000 1.125 102 E HN 0.462 nan 8.360 nan 0.000 0.384 103 P HA -0.144 nan 4.420 nan 0.000 0.228 103 P C 1.333 178.771 177.300 0.230 0.000 1.166 103 P CA 0.657 63.868 63.100 0.185 0.000 0.812 103 P CB 0.257 32.081 31.700 0.206 0.000 0.857 104 Q N 0.727 120.617 119.800 0.149 0.000 2.325 104 Q HA -0.133 4.207 4.340 0.000 0.000 0.211 104 Q C 1.798 177.850 176.000 0.087 0.000 0.988 104 Q CA 1.363 57.223 55.803 0.095 0.000 0.887 104 Q CB -0.643 28.114 28.738 0.032 0.000 0.915 104 Q HN -0.028 nan 8.270 nan 0.000 0.440 105 V N 0.605 120.586 119.914 0.112 0.000 2.324 105 V HA -0.275 3.845 4.120 0.000 0.000 0.250 105 V C 1.940 178.134 176.094 0.166 0.000 1.060 105 V CA 2.074 64.440 62.300 0.110 0.000 1.042 105 V CB -0.899 30.988 31.823 0.106 0.000 0.650 105 V HN 0.554 nan 8.190 nan 0.000 0.450 106 F N 1.673 121.673 119.950 0.082 0.000 2.206 106 F HA 0.056 4.583 4.527 0.000 0.000 0.298 106 F C 2.206 178.089 175.800 0.138 0.000 1.090 106 F CA 0.733 58.787 58.000 0.089 0.000 1.323 106 F CB -0.947 38.086 39.000 0.055 0.000 1.028 106 F HN 0.066 nan 8.300 nan 0.000 0.492 107 A N 1.391 124.080 122.820 -0.219 0.000 1.873 107 A HA -0.320 4.000 4.320 0.000 0.000 0.219 107 A C 2.177 179.601 177.584 -0.268 0.000 1.269 107 A CA 2.465 54.338 52.037 -0.274 0.000 0.671 107 A CB -1.321 17.603 19.000 -0.126 0.000 0.842 107 A HN 0.510 nan 8.150 nan 0.000 0.460 108 E N 0.171 120.299 120.200 -0.120 0.000 2.136 108 E HA -0.249 4.101 4.350 0.000 0.000 0.202 108 E C 2.037 178.598 176.600 -0.065 0.000 1.019 108 E CA 1.541 57.898 56.400 -0.073 0.000 0.819 108 E CB -0.750 28.937 29.700 -0.022 0.000 0.739 108 E HN 0.759 nan 8.360 nan 0.000 0.458 109 L N 0.524 121.731 121.223 -0.027 0.000 2.089 109 L HA -0.206 4.134 4.340 0.000 0.000 0.213 109 L C 2.599 179.484 176.870 0.026 0.000 1.079 109 L CA 1.011 55.906 54.840 0.091 0.000 0.758 109 L CB -1.114 41.159 42.059 0.355 0.000 0.891 109 L HN -0.013 nan 8.230 nan 0.000 0.433 110 V N 0.138 119.942 119.914 -0.182 0.000 2.216 110 V HA -0.238 3.882 4.120 0.000 0.000 0.243 110 V C 2.617 178.631 176.094 -0.133 0.000 1.044 110 V CA 1.930 64.099 62.300 -0.218 0.000 0.995 110 V CB -0.586 31.067 31.823 -0.285 0.000 0.633 110 V HN 0.460 nan 8.190 nan 0.000 0.446 111 E N -0.012 120.118 120.200 -0.117 0.000 2.169 111 E HA -0.255 4.095 4.350 0.000 0.000 0.202 111 E C 2.139 178.711 176.600 -0.045 0.000 1.016 111 E CA 1.198 57.552 56.400 -0.076 0.000 0.817 111 E CB -0.474 29.187 29.700 -0.066 0.000 0.736 111 E HN 0.416 nan 8.360 nan 0.000 0.462 112 R N 0.573 121.058 120.500 -0.026 0.000 2.247 112 R HA -0.055 4.285 4.340 0.000 0.000 0.179 112 R C 2.313 178.621 176.300 0.014 0.000 0.910 112 R CA 1.144 57.250 56.100 0.010 0.000 1.095 112 R CB -1.484 28.844 30.300 0.046 0.000 0.663 112 R HN 0.236 nan 8.270 nan 0.000 0.538 113 A N 2.099 124.946 122.820 0.046 0.000 1.900 113 A HA -0.420 3.900 4.320 0.000 0.000 0.250 113 A C 2.067 179.668 177.584 0.027 0.000 2.132 113 A CA 3.905 55.980 52.037 0.064 0.000 0.861 113 A CB -1.352 17.696 19.000 0.079 0.000 0.830 113 A HN 0.658 nan 8.150 nan 0.000 0.499 114 K N -0.539 119.838 120.400 -0.039 0.000 2.030 114 K HA -0.204 4.116 4.320 0.000 0.000 0.222 114 K C 2.015 178.604 176.600 -0.019 0.000 1.056 114 K CA 2.448 58.706 56.287 -0.048 0.000 0.957 114 K CB -1.140 31.309 32.500 -0.085 0.000 0.727 114 K HN 0.826 nan 8.250 nan 0.000 0.452 115 A N 1.576 124.385 122.820 -0.018 0.000 2.171 115 A HA -0.199 4.121 4.320 0.000 0.000 0.223 115 A C 2.423 180.010 177.584 0.006 0.000 1.166 115 A CA 2.186 54.217 52.037 -0.010 0.000 0.668 115 A CB -0.964 18.030 19.000 -0.009 0.000 0.807 115 A HN 0.657 nan 8.150 nan 0.000 0.475 116 A N -1.538 121.296 122.820 0.024 0.000 2.121 116 A HA -0.081 4.239 4.320 0.000 0.000 0.218 116 A C 1.888 179.495 177.584 0.039 0.000 1.154 116 A CA 1.387 53.450 52.037 0.043 0.000 0.679 116 A CB -0.235 18.813 19.000 0.080 0.000 0.795 116 A HN 0.491 nan 8.150 nan 0.000 0.458 117 Q N -0.062 119.748 119.800 0.015 0.000 2.451 117 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 117 Q C 1.082 177.077 176.000 -0.008 0.000 0.947 117 Q CA 0.727 56.526 55.803 -0.007 0.000 0.937 117 Q CB -0.504 28.207 28.738 -0.044 0.000 1.025 117 Q HN 0.570 nan 8.270 nan 0.000 0.511 118 G N 0.000 108.798 108.800 -0.004 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925