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 3d95_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.395 177.300 0.158 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 N N 0.732 119.495 118.700 0.104 0.000 2.479 2 N HA 0.332 4.769 4.740 -0.505 0.000 0.261 2 N C -0.367 175.284 175.510 0.235 0.000 0.979 2 N CA -0.576 52.590 53.050 0.193 0.000 0.930 2 N CB 0.357 38.908 38.487 0.108 0.000 1.172 2 N HN 0.279 nan 8.380 nan 0.000 0.499 3 F N 0.415 120.541 119.950 0.295 0.000 2.797 3 F HA 0.220 4.443 4.527 -0.507 0.000 0.302 3 F C 1.208 177.297 175.800 0.482 0.000 1.130 3 F CA -0.033 58.207 58.000 0.399 0.000 1.387 3 F CB 0.052 39.296 39.000 0.406 0.000 1.107 3 F HN 0.239 nan 8.300 nan 0.000 0.577 4 S N 0.433 116.397 115.700 0.442 0.000 2.560 4 S HA 0.479 4.646 4.470 -0.505 0.000 0.284 4 S C 0.633 175.385 174.600 0.252 0.000 1.327 4 S CA 0.449 58.836 58.200 0.312 0.000 1.055 4 S CB 0.427 63.714 63.200 0.145 0.000 0.868 4 S HN 0.558 nan 8.310 nan 0.000 0.506 5 G N 2.634 111.544 108.800 0.182 0.000 2.359 5 G HA2 0.121 3.779 3.960 -0.505 0.000 0.293 5 G HA3 0.121 3.779 3.960 -0.505 0.000 0.293 5 G C -2.052 172.765 174.900 -0.137 0.000 1.300 5 G CA -1.029 43.986 45.100 -0.142 0.000 0.888 5 G HN 0.533 nan 8.290 nan 0.000 0.541 6 N N 0.018 118.540 118.700 -0.295 0.000 2.424 6 N HA 0.520 4.957 4.740 -0.505 0.000 0.271 6 N C -1.357 173.993 175.510 -0.266 0.000 0.985 6 N CA -0.044 52.922 53.050 -0.141 0.000 0.921 6 N CB 1.367 39.810 38.487 -0.074 0.000 1.149 6 N HN 0.455 nan 8.380 nan 0.000 0.492 7 W N 1.902 123.208 121.300 0.010 0.000 2.632 7 W HA 0.397 4.779 4.660 -0.463 0.000 0.328 7 W C 0.336 176.935 176.519 0.134 0.000 1.044 7 W CA -0.853 56.520 57.345 0.046 0.000 1.225 7 W CB 1.471 30.886 29.460 -0.075 0.000 1.396 7 W HN 0.268 nan 8.180 nan 0.000 0.499 8 K N 2.968 123.632 120.400 0.441 0.000 2.316 8 K HA 0.697 4.715 4.320 -0.505 0.000 0.251 8 K C -1.025 175.794 176.600 0.365 0.000 0.934 8 K CA -0.882 55.611 56.287 0.342 0.000 0.802 8 K CB 2.556 35.155 32.500 0.166 0.000 1.171 8 K HN 0.630 nan 8.250 nan 0.000 0.426 9 I N 4.496 125.180 120.570 0.190 0.000 2.529 9 I HA 0.058 3.925 4.170 -0.505 0.000 0.284 9 I C 0.714 176.744 176.117 -0.146 0.000 1.082 9 I CA -0.404 60.753 61.300 -0.239 0.000 1.406 9 I CB 0.642 38.418 38.000 -0.373 0.000 1.405 9 I HN 0.904 nan 8.210 nan 0.000 0.548 10 I N 3.859 124.310 120.570 -0.199 0.000 4.471 10 I HA 0.402 4.269 4.170 -0.505 0.000 0.326 10 I C -0.004 176.042 176.117 -0.119 0.000 1.300 10 I CA -0.180 61.060 61.300 -0.100 0.000 1.237 10 I CB 0.233 38.215 38.000 -0.029 0.000 1.195 10 I HN 0.337 nan 8.210 nan 0.000 0.427 11 R N 1.155 121.541 120.500 -0.190 0.000 2.698 11 R HA 0.657 4.694 4.340 -0.505 0.000 0.275 11 R C -1.365 174.818 176.300 -0.196 0.000 1.001 11 R CA -0.513 55.500 56.100 -0.145 0.000 0.896 11 R CB 1.939 32.182 30.300 -0.095 0.000 1.218 11 R HN 0.136 nan 8.270 nan 0.000 0.462 12 S N 0.862 116.487 115.700 -0.125 0.000 2.614 12 S HA 0.439 4.606 4.470 -0.505 0.000 0.275 12 S C -1.629 172.954 174.600 -0.029 0.000 1.161 12 S CA -0.503 57.633 58.200 -0.107 0.000 0.969 12 S CB 1.338 64.470 63.200 -0.114 0.000 1.059 12 S HN 0.518 nan 8.310 nan 0.000 0.482 13 E N 3.053 123.252 120.200 -0.002 0.000 2.260 13 E HA 0.564 4.611 4.350 -0.505 0.000 0.266 13 E C -0.158 176.481 176.600 0.065 0.000 0.887 13 E CA -0.117 56.300 56.400 0.027 0.000 0.777 13 E CB 0.945 30.653 29.700 0.013 0.000 1.205 13 E HN 0.645 nan 8.360 nan 0.000 0.414 14 N N 2.909 121.656 118.700 0.077 0.000 2.901 14 N HA -0.232 4.205 4.740 -0.505 0.000 0.248 14 N C -0.088 175.504 175.510 0.138 0.000 1.044 14 N CA 0.899 53.998 53.050 0.082 0.000 0.847 14 N CB -1.478 37.045 38.487 0.059 0.000 1.127 14 N HN 0.487 nan 8.380 nan 0.000 0.562 15 F N 1.364 121.311 119.950 -0.005 0.000 2.113 15 F HA 0.067 4.309 4.527 -0.475 0.000 0.297 15 F C 2.247 178.046 175.800 -0.000 0.000 1.103 15 F CA 2.296 60.295 58.000 -0.002 0.000 1.248 15 F CB -0.458 38.539 39.000 -0.005 0.000 0.999 15 F HN 0.351 nan 8.300 nan 0.000 0.475 16 E N -0.150 119.984 120.200 -0.110 0.000 2.110 16 E HA -0.255 3.792 4.350 -0.505 0.000 0.193 16 E C 1.875 178.379 176.600 -0.160 0.000 0.988 16 E CA 1.649 57.916 56.400 -0.222 0.000 0.804 16 E CB -0.038 29.603 29.700 -0.099 0.000 0.745 16 E HN 0.468 nan 8.360 nan 0.000 0.458 17 E N 0.473 120.629 120.200 -0.073 0.000 2.106 17 E HA -0.167 3.880 4.350 -0.505 0.000 0.192 17 E C 1.885 178.454 176.600 -0.052 0.000 0.984 17 E CA 0.697 57.068 56.400 -0.048 0.000 0.806 17 E CB -0.240 29.452 29.700 -0.013 0.000 0.750 17 E HN 0.207 nan 8.360 nan 0.000 0.458 18 L N 0.506 121.702 121.223 -0.044 0.000 2.012 18 L HA -0.158 3.880 4.340 -0.505 0.000 0.210 18 L C 1.866 178.686 176.870 -0.084 0.000 1.073 18 L CA 1.678 56.500 54.840 -0.029 0.000 0.748 18 L CB -0.423 41.660 42.059 0.040 0.000 0.891 18 L HN 0.160 nan 8.230 nan 0.000 0.431 19 L N -0.622 120.487 121.223 -0.191 0.000 2.083 19 L HA -0.243 3.794 4.340 -0.505 0.000 0.209 19 L C 2.653 179.451 176.870 -0.120 0.000 1.083 19 L CA 1.712 56.434 54.840 -0.195 0.000 0.752 19 L CB -0.698 41.160 42.059 -0.335 0.000 0.899 19 L HN 0.349 nan 8.230 nan 0.000 0.433 20 K N 0.515 120.850 120.400 -0.109 0.000 2.026 20 K HA -0.162 3.855 4.320 -0.505 0.000 0.208 20 K C 1.979 178.549 176.600 -0.050 0.000 1.048 20 K CA 1.846 58.090 56.287 -0.072 0.000 0.929 20 K CB -0.040 32.423 32.500 -0.062 0.000 0.713 20 K HN 0.289 nan 8.250 nan 0.000 0.439 21 V N -0.591 119.297 119.914 -0.042 0.000 3.141 21 V HA -0.066 3.752 4.120 -0.505 0.000 0.265 21 V C 1.729 177.807 176.094 -0.026 0.000 1.126 21 V CA 1.133 63.416 62.300 -0.028 0.000 1.141 21 V CB -0.533 31.279 31.823 -0.019 0.000 0.743 21 V HN 0.204 nan 8.190 nan 0.000 0.492 22 L N 1.292 122.495 121.223 -0.033 0.000 2.478 22 L HA 0.359 4.396 4.340 -0.505 0.000 0.223 22 L C 2.013 178.865 176.870 -0.029 0.000 1.140 22 L CA 0.944 55.767 54.840 -0.028 0.000 0.842 22 L CB -0.622 41.420 42.059 -0.029 0.000 0.953 22 L HN 0.637 nan 8.230 nan 0.000 0.452 23 G N -0.239 108.541 108.800 -0.034 0.000 2.141 23 G HA2 -0.232 3.425 3.960 -0.505 0.000 0.231 23 G HA3 -0.232 3.425 3.960 -0.505 0.000 0.231 23 G C 0.203 175.082 174.900 -0.035 0.000 0.984 23 G CA -0.068 45.014 45.100 -0.030 0.000 0.660 23 G HN 0.069 nan 8.290 nan 0.000 0.525 24 V N 1.898 121.783 119.914 -0.047 0.000 2.572 24 V HA 0.341 4.158 4.120 -0.505 0.000 0.291 24 V C 1.064 177.129 176.094 -0.048 0.000 1.039 24 V CA -0.035 62.235 62.300 -0.051 0.000 1.055 24 V CB 0.651 32.429 31.823 -0.075 0.000 0.969 24 V HN 0.760 nan 8.190 nan 0.000 0.482 25 N N 4.283 122.961 118.700 -0.037 0.000 2.415 25 N HA 0.069 4.506 4.740 -0.505 0.000 0.248 25 N C 0.700 176.189 175.510 -0.036 0.000 1.271 25 N CA 0.029 53.060 53.050 -0.031 0.000 0.913 25 N CB 1.056 39.530 38.487 -0.022 0.000 1.129 25 N HN 0.243 nan 8.380 nan 0.000 0.444 26 V N 0.539 120.435 119.914 -0.030 0.000 2.407 26 V HA -0.261 3.556 4.120 -0.505 0.000 0.248 26 V C 2.627 178.705 176.094 -0.027 0.000 1.055 26 V CA 2.873 65.154 62.300 -0.031 0.000 1.049 26 V CB -1.114 30.695 31.823 -0.024 0.000 0.662 26 V HN 0.774 nan 8.190 nan 0.000 0.455 27 M N -1.044 118.544 119.600 -0.020 0.000 2.132 27 M HA -0.052 4.126 4.480 -0.505 0.000 0.263 27 M C 2.101 178.391 176.300 -0.016 0.000 1.065 27 M CA 2.690 57.982 55.300 -0.014 0.000 1.122 27 M CB -1.502 31.092 32.600 -0.010 0.000 1.365 27 M HN 0.459 nan 8.290 nan 0.000 0.411 28 L N -0.164 121.047 121.223 -0.020 0.000 2.109 28 L HA -0.039 3.998 4.340 -0.505 0.000 0.207 28 L C 2.683 179.531 176.870 -0.036 0.000 1.086 28 L CA 1.759 56.586 54.840 -0.021 0.000 0.760 28 L CB -0.768 41.278 42.059 -0.022 0.000 0.910 28 L HN 0.513 nan 8.230 nan 0.000 0.437 29 R N -0.169 120.297 120.500 -0.056 0.000 2.091 29 R HA -0.203 3.834 4.340 -0.505 0.000 0.238 29 R C 2.381 178.644 176.300 -0.061 0.000 1.136 29 R CA 1.981 58.027 56.100 -0.090 0.000 0.959 29 R CB -0.599 29.641 30.300 -0.101 0.000 0.856 29 R HN 0.442 nan 8.270 nan 0.000 0.437 30 K N 1.239 121.619 120.400 -0.034 0.000 2.057 30 K HA -0.086 3.931 4.320 -0.505 0.000 0.206 30 K C 1.911 178.514 176.600 0.004 0.000 1.050 30 K CA 1.609 57.888 56.287 -0.013 0.000 0.935 30 K CB -0.819 31.676 32.500 -0.009 0.000 0.715 30 K HN 0.162 nan 8.250 nan 0.000 0.439 31 I N 0.597 121.169 120.570 0.004 0.000 2.179 31 I HA -0.202 3.665 4.170 -0.505 0.000 0.242 31 I C 3.027 179.165 176.117 0.035 0.000 1.088 31 I CA 1.178 62.489 61.300 0.018 0.000 1.357 31 I CB -0.236 37.771 38.000 0.013 0.000 1.051 31 I HN 0.399 nan 8.210 nan 0.000 0.409 32 A N 0.303 123.141 122.820 0.029 0.000 1.902 32 A HA -0.130 3.887 4.320 -0.505 0.000 0.217 32 A C 2.431 180.105 177.584 0.150 0.000 1.181 32 A CA 1.565 53.645 52.037 0.072 0.000 0.623 32 A CB -0.892 18.124 19.000 0.026 0.000 0.818 32 A HN 0.234 nan 8.150 nan 0.000 0.443 33 V N -0.163 119.811 119.914 0.101 0.000 2.261 33 V HA -0.246 3.571 4.120 -0.505 0.000 0.246 33 V C 3.074 179.254 176.094 0.143 0.000 1.047 33 V CA 2.031 64.437 62.300 0.177 0.000 1.015 33 V CB -1.232 30.638 31.823 0.078 0.000 0.642 33 V HN 0.611 nan 8.190 nan 0.000 0.446 34 A N -0.075 122.795 122.820 0.083 0.000 1.902 34 A HA -0.098 3.919 4.320 -0.505 0.000 0.217 34 A C 2.417 180.039 177.584 0.064 0.000 1.181 34 A CA 2.028 54.102 52.037 0.062 0.000 0.623 34 A CB -0.842 18.183 19.000 0.041 0.000 0.818 34 A HN 0.581 nan 8.150 nan 0.000 0.443 35 A N -0.424 122.438 122.820 0.070 0.000 1.978 35 A HA 0.189 4.207 4.320 -0.505 0.000 0.220 35 A C 2.142 179.767 177.584 0.068 0.000 1.170 35 A CA 1.900 53.975 52.037 0.063 0.000 0.636 35 A CB -0.659 18.378 19.000 0.063 0.000 0.810 35 A HN 1.159 nan 8.150 nan 0.000 0.448 36 A N -0.027 122.850 122.820 0.096 0.000 2.379 36 A HA 0.338 4.355 4.320 -0.505 0.000 0.236 36 A C 1.924 179.526 177.584 0.030 0.000 1.272 36 A CA 0.937 53.012 52.037 0.064 0.000 0.886 36 A CB -0.621 18.429 19.000 0.084 0.000 0.962 36 A HN 0.792 nan 8.150 nan 0.000 0.504 37 S N -0.849 114.877 115.700 0.044 0.000 2.453 37 S HA 0.151 4.318 4.470 -0.505 0.000 0.231 37 S C 1.022 175.626 174.600 0.006 0.000 1.005 37 S CA 1.306 59.520 58.200 0.022 0.000 0.949 37 S CB -0.314 62.906 63.200 0.032 0.000 0.774 37 S HN 0.851 nan 8.310 nan 0.000 0.510 38 K N 1.817 122.231 120.400 0.023 0.000 3.157 38 K HA 0.568 4.585 4.320 -0.505 0.000 0.173 38 K C -3.001 173.632 176.600 0.056 0.000 1.127 38 K CA -1.493 54.815 56.287 0.035 0.000 0.849 38 K CB -0.230 32.288 32.500 0.031 0.000 1.038 38 K HN 0.465 nan 8.250 nan 0.000 0.603 39 P HA 0.568 nan 4.420 nan 0.000 0.276 39 P C -0.307 177.054 177.300 0.102 0.000 1.244 39 P CA -0.323 62.827 63.100 0.083 0.000 0.801 39 P CB 1.601 33.357 31.700 0.093 0.000 1.006 40 A N 1.645 124.507 122.820 0.070 0.000 2.260 40 A HA 0.519 4.537 4.320 -0.505 0.000 0.308 40 A C -0.417 177.194 177.584 0.045 0.000 1.254 40 A CA -0.516 51.562 52.037 0.068 0.000 0.874 40 A CB 0.244 19.273 19.000 0.049 0.000 1.153 40 A HN 0.331 nan 8.150 nan 0.000 0.527 41 V N 3.092 123.041 119.914 0.059 0.000 2.444 41 V HA 0.421 4.238 4.120 -0.505 0.000 0.294 41 V C -0.077 176.071 176.094 0.091 0.000 1.022 41 V CA -0.485 61.808 62.300 -0.012 0.000 0.850 41 V CB 1.493 33.199 31.823 -0.195 0.000 0.992 41 V HN 0.985 nan 8.190 nan 0.000 0.426 42 E N 5.024 125.256 120.200 0.053 0.000 2.176 42 E HA 0.658 4.706 4.350 -0.505 0.000 0.267 42 E C -1.541 175.124 176.600 0.110 0.000 0.893 42 E CA -0.601 55.873 56.400 0.122 0.000 0.761 42 E CB 1.717 31.490 29.700 0.121 0.000 1.133 42 E HN 0.652 nan 8.360 nan 0.000 0.409 43 I N 3.979 124.691 120.570 0.235 0.000 2.465 43 I HA 0.350 4.217 4.170 -0.505 0.000 0.291 43 I C -0.590 175.672 176.117 0.240 0.000 1.014 43 I CA -0.858 60.578 61.300 0.228 0.000 1.093 43 I CB 1.940 40.137 38.000 0.328 0.000 1.267 43 I HN 0.321 nan 8.210 nan 0.000 0.431 44 K N 5.991 126.519 120.400 0.213 0.000 2.450 44 K HA 0.398 4.415 4.320 -0.505 0.000 0.257 44 K C -0.959 175.628 176.600 -0.022 0.000 0.953 44 K CA -0.619 55.741 56.287 0.122 0.000 0.844 44 K CB 2.247 34.824 32.500 0.129 0.000 1.103 44 K HN 0.493 nan 8.250 nan 0.000 0.429 45 Q N 2.865 122.600 119.800 -0.109 0.000 2.322 45 Q HA 0.198 4.235 4.340 -0.505 0.000 0.265 45 Q C -1.146 174.688 176.000 -0.277 0.000 0.985 45 Q CA -0.484 55.061 55.803 -0.430 0.000 0.849 45 Q CB 1.293 29.772 28.738 -0.432 0.000 1.274 45 Q HN 0.521 nan 8.270 nan 0.000 0.449 46 E N 3.407 123.415 120.200 -0.320 0.000 2.437 46 E HA 0.328 4.375 4.350 -0.505 0.000 0.238 46 E C 0.126 176.632 176.600 -0.155 0.000 0.969 46 E CA -0.072 56.224 56.400 -0.173 0.000 0.759 46 E CB 1.319 30.945 29.700 -0.123 0.000 1.283 46 E HN 1.026 nan 8.360 nan 0.000 0.416 47 G N 3.876 112.617 108.800 -0.098 0.000 2.596 47 G HA2 -0.375 3.282 3.960 -0.505 0.000 0.304 47 G HA3 -0.375 3.282 3.960 -0.505 0.000 0.304 47 G C 0.511 175.428 174.900 0.029 0.000 1.189 47 G CA 0.470 45.564 45.100 -0.011 0.000 0.986 47 G HN 0.560 nan 8.290 nan 0.000 0.548 48 D N 1.511 121.983 120.400 0.121 0.000 2.340 48 D HA 0.263 4.600 4.640 -0.505 0.000 0.220 48 D C 1.013 177.389 176.300 0.127 0.000 1.039 48 D CA 1.030 55.196 54.000 0.276 0.000 0.866 48 D CB 0.069 41.057 40.800 0.313 0.000 0.913 48 D HN 0.344 nan 8.370 nan 0.000 0.523 49 T N 0.519 115.004 114.554 -0.115 0.000 2.799 49 T HA 0.430 4.477 4.350 -0.505 0.000 0.286 49 T C -0.278 174.138 174.700 -0.472 0.000 0.973 49 T CA -0.303 61.688 62.100 -0.183 0.000 1.035 49 T CB 0.809 69.602 68.868 -0.125 0.000 0.932 49 T HN -0.206 nan 8.240 nan 0.000 0.469 50 F N 1.973 121.577 119.950 -0.577 0.000 2.551 50 F HA 0.523 4.760 4.527 -0.484 0.000 0.316 50 F C -0.563 174.954 175.800 -0.472 0.000 1.089 50 F CA -1.266 56.351 58.000 -0.639 0.000 0.915 50 F CB 1.658 39.898 39.000 -1.265 0.000 1.186 50 F HN 0.521 nan 8.300 nan 0.000 0.456 51 Y N 4.164 124.360 120.300 -0.173 0.000 2.350 51 Y HA 0.777 5.039 4.550 -0.480 0.000 0.338 51 Y C -1.436 174.444 175.900 -0.033 0.000 0.961 51 Y CA -1.303 56.734 58.100 -0.105 0.000 1.100 51 Y CB 1.022 39.439 38.460 -0.072 0.000 1.179 51 Y HN 0.460 nan 8.280 nan 0.000 0.454 52 I N 6.923 127.128 120.570 -0.608 0.000 2.499 52 I HA 0.388 4.255 4.170 -0.505 0.000 0.288 52 I C -1.081 174.620 176.117 -0.693 0.000 1.048 52 I CA -0.991 60.013 61.300 -0.495 0.000 1.062 52 I CB 2.084 39.931 38.000 -0.255 0.000 1.238 52 I HN 0.533 nan 8.210 nan 0.000 0.426 53 K N 6.011 126.071 120.400 -0.566 0.000 2.323 53 K HA 0.719 4.736 4.320 -0.505 0.000 0.259 53 K C -1.656 174.838 176.600 -0.177 0.000 0.947 53 K CA -0.498 55.583 56.287 -0.344 0.000 0.819 53 K CB 2.019 34.406 32.500 -0.189 0.000 1.109 53 K HN 0.418 nan 8.250 nan 0.000 0.429 54 V N 2.905 122.736 119.914 -0.138 0.000 2.487 54 V HA 0.391 4.209 4.120 -0.505 0.000 0.298 54 V C -0.858 175.210 176.094 -0.043 0.000 1.028 54 V CA -0.737 61.505 62.300 -0.098 0.000 0.860 54 V CB 1.737 33.482 31.823 -0.130 0.000 0.991 54 V HN 0.807 nan 8.190 nan 0.000 0.427 55 S N 2.684 118.376 115.700 -0.012 0.000 2.532 55 S HA 0.735 4.902 4.470 -0.505 0.000 0.299 55 S C 0.122 174.735 174.600 0.021 0.000 1.105 55 S CA -0.649 57.556 58.200 0.010 0.000 1.018 55 S CB 2.079 65.291 63.200 0.020 0.000 1.021 55 S HN 0.977 nan 8.310 nan 0.000 0.483 56 T N -1.445 113.124 114.554 0.025 0.000 2.876 56 T HA 0.399 4.446 4.350 -0.505 0.000 0.277 56 T C 1.694 176.414 174.700 0.033 0.000 0.997 56 T CA 0.049 62.169 62.100 0.034 0.000 0.966 56 T CB 0.164 69.058 68.868 0.043 0.000 1.312 56 T HN 0.540 nan 8.240 nan 0.000 0.598 57 T N -1.066 113.509 114.554 0.035 0.000 2.833 57 T HA -0.111 3.936 4.350 -0.505 0.000 0.269 57 T C 1.711 176.427 174.700 0.028 0.000 1.054 57 T CA 1.669 63.787 62.100 0.030 0.000 1.135 57 T CB -0.837 68.049 68.868 0.030 0.000 0.869 57 T HN 1.058 nan 8.240 nan 0.000 0.466 58 V N -2.933 116.999 119.914 0.030 0.000 3.432 58 V HA 0.556 4.373 4.120 -0.505 0.000 0.298 58 V C 0.426 176.536 176.094 0.026 0.000 1.464 58 V CA -0.765 61.551 62.300 0.027 0.000 1.046 58 V CB -0.508 31.331 31.823 0.026 0.000 0.887 58 V HN 0.415 nan 8.190 nan 0.000 0.441 59 R N -0.129 120.388 120.500 0.028 0.000 2.698 59 R HA 0.689 4.727 4.340 -0.505 0.000 0.275 59 R C -1.350 174.963 176.300 0.022 0.000 1.001 59 R CA -0.093 56.022 56.100 0.026 0.000 0.896 59 R CB 2.455 32.772 30.300 0.029 0.000 1.218 59 R HN 0.287 nan 8.270 nan 0.000 0.462 60 T N 1.964 116.530 114.554 0.020 0.000 2.841 60 T HA 0.426 4.473 4.350 -0.505 0.000 0.283 60 T C -0.978 173.728 174.700 0.010 0.000 1.000 60 T CA -0.592 61.517 62.100 0.015 0.000 0.977 60 T CB 1.666 70.550 68.868 0.026 0.000 0.979 60 T HN 0.663 nan 8.240 nan 0.000 0.446 61 T N 0.636 115.183 114.554 -0.011 0.000 2.848 61 T HA 0.698 4.745 4.350 -0.505 0.000 0.285 61 T C -0.968 173.701 174.700 -0.050 0.000 0.995 61 T CA -0.909 61.180 62.100 -0.018 0.000 0.970 61 T CB 1.641 70.491 68.868 -0.031 0.000 0.976 61 T HN 0.510 nan 8.240 nan 0.000 0.441 62 E N 2.478 122.664 120.200 -0.023 0.000 2.234 62 E HA 0.642 4.689 4.350 -0.505 0.000 0.266 62 E C -0.502 176.092 176.600 -0.010 0.000 0.877 62 E CA -0.970 55.392 56.400 -0.063 0.000 0.758 62 E CB 2.363 32.105 29.700 0.070 0.000 1.170 62 E HN 0.843 nan 8.360 nan 0.000 0.415 63 I N -0.299 120.228 120.570 -0.072 0.000 2.689 63 I HA 0.593 4.461 4.170 -0.505 0.000 0.299 63 I C -1.016 175.120 176.117 0.032 0.000 1.059 63 I CA -0.907 60.434 61.300 0.068 0.000 1.055 63 I CB 2.163 40.274 38.000 0.185 0.000 1.243 63 I HN 0.244 nan 8.210 nan 0.000 0.425 64 N N 5.293 124.034 118.700 0.069 0.000 2.410 64 N HA 0.618 5.055 4.740 -0.505 0.000 0.287 64 N C -1.584 173.854 175.510 -0.121 0.000 1.044 64 N CA -0.231 52.819 53.050 -0.000 0.000 0.881 64 N CB 2.493 41.030 38.487 0.084 0.000 1.405 64 N HN 0.703 nan 8.380 nan 0.000 0.490 65 F N -0.508 119.251 119.950 -0.320 0.000 2.668 65 F HA 0.581 4.799 4.527 -0.515 0.000 0.309 65 F C -0.948 174.765 175.800 -0.145 0.000 1.117 65 F CA -1.154 56.560 58.000 -0.477 0.000 0.951 65 F CB 1.628 39.838 39.000 -1.316 0.000 1.323 65 F HN 0.075 nan 8.300 nan 0.000 0.451 66 K N 2.175 122.655 120.400 0.133 0.000 2.270 66 K HA 0.670 4.687 4.320 -0.505 0.000 0.255 66 K C -1.269 175.485 176.600 0.256 0.000 0.936 66 K CA -0.883 55.499 56.287 0.158 0.000 0.809 66 K CB 2.103 34.661 32.500 0.097 0.000 1.131 66 K HN 0.750 nan 8.250 nan 0.000 0.427 67 V N 3.473 123.531 119.914 0.239 0.000 2.644 67 V HA 0.071 3.888 4.120 -0.505 0.000 0.305 67 V C 1.407 177.547 176.094 0.077 0.000 1.053 67 V CA 1.771 64.119 62.300 0.081 0.000 1.186 67 V CB 0.402 32.186 31.823 -0.065 0.000 0.895 67 V HN 1.167 nan 8.190 nan 0.000 0.490 68 G N 3.658 112.474 108.800 0.028 0.000 2.176 68 G HA2 -0.199 3.458 3.960 -0.505 0.000 0.253 68 G HA3 -0.199 3.458 3.960 -0.505 0.000 0.253 68 G C -0.048 174.888 174.900 0.060 0.000 0.979 68 G CA 0.209 45.331 45.100 0.038 0.000 0.641 68 G HN 0.722 nan 8.290 nan 0.000 0.530 69 E N 0.625 120.886 120.200 0.102 0.000 2.199 69 E HA 0.443 4.490 4.350 -0.505 0.000 0.265 69 E C -0.404 176.310 176.600 0.190 0.000 0.882 69 E CA -0.726 55.748 56.400 0.123 0.000 0.759 69 E CB 1.641 31.417 29.700 0.127 0.000 1.148 69 E HN 0.467 nan 8.360 nan 0.000 0.412 70 E N 2.225 122.503 120.200 0.129 0.000 2.392 70 E HA 0.213 4.260 4.350 -0.505 0.000 0.264 70 E C -0.655 176.086 176.600 0.235 0.000 1.024 70 E CA 0.238 56.705 56.400 0.111 0.000 0.903 70 E CB 0.416 30.121 29.700 0.008 0.000 0.963 70 E HN 0.289 nan 8.360 nan 0.000 0.432 71 F N -1.141 118.813 119.950 0.006 0.000 2.664 71 F HA 0.531 4.739 4.527 -0.532 0.000 0.317 71 F C -0.724 175.089 175.800 0.023 0.000 1.108 71 F CA -1.263 56.761 58.000 0.040 0.000 0.957 71 F CB 1.075 40.136 39.000 0.101 0.000 1.365 71 F HN 0.177 nan 8.300 nan 0.000 0.475 72 E N 0.821 121.086 120.200 0.109 0.000 2.179 72 E HA 0.486 4.534 4.350 -0.505 0.000 0.275 72 E C -0.939 175.713 176.600 0.088 0.000 0.945 72 E CA -0.673 55.718 56.400 -0.015 0.000 0.792 72 E CB 2.415 32.139 29.700 0.041 0.000 1.125 72 E HN 0.792 nan 8.360 nan 0.000 0.397 73 E N 1.768 121.954 120.200 -0.023 0.000 2.233 73 E HA 0.373 4.420 4.350 -0.505 0.000 0.223 73 E C -0.894 175.717 176.600 0.019 0.000 1.048 73 E CA -0.884 55.557 56.400 0.069 0.000 0.883 73 E CB 1.135 30.934 29.700 0.165 0.000 1.925 73 E HN 0.260 nan 8.360 nan 0.000 0.460 74 Q N 0.432 120.252 119.800 0.034 0.000 2.413 74 Q HA 0.400 4.437 4.340 -0.505 0.000 0.276 74 Q C -0.799 175.220 176.000 0.030 0.000 1.099 74 Q CA -0.924 54.890 55.803 0.020 0.000 0.814 74 Q CB 2.283 31.035 28.738 0.023 0.000 1.379 74 Q HN 0.701 nan 8.270 nan 0.000 0.436 75 T N -2.480 112.089 114.554 0.024 0.000 2.726 75 T HA 0.051 4.098 4.350 -0.505 0.000 0.294 75 T C 1.142 175.871 174.700 0.048 0.000 1.013 75 T CA -0.510 61.614 62.100 0.041 0.000 0.996 75 T CB 0.636 69.519 68.868 0.024 0.000 1.016 75 T HN 0.392 nan 8.240 nan 0.000 0.529 76 V N 1.257 121.211 119.914 0.067 0.000 2.469 76 V HA -0.131 3.686 4.120 -0.505 0.000 0.251 76 V C 1.988 178.123 176.094 0.069 0.000 1.064 76 V CA 2.568 64.921 62.300 0.089 0.000 1.066 76 V CB -0.973 30.934 31.823 0.140 0.000 0.667 76 V HN 1.049 nan 8.190 nan 0.000 0.461 77 D N -1.422 119.000 120.400 0.036 0.000 2.325 77 D HA 0.200 4.537 4.640 -0.505 0.000 0.225 77 D C 1.364 177.672 176.300 0.012 0.000 1.096 77 D CA 0.855 54.862 54.000 0.013 0.000 0.844 77 D CB 0.288 41.085 40.800 -0.006 0.000 0.925 77 D HN 0.642 nan 8.370 nan 0.000 0.513 78 G N 0.964 109.776 108.800 0.020 0.000 2.157 78 G HA2 -0.277 3.380 3.960 -0.505 0.000 0.239 78 G HA3 -0.277 3.380 3.960 -0.505 0.000 0.239 78 G C 0.110 175.016 174.900 0.010 0.000 0.982 78 G CA -0.402 44.708 45.100 0.017 0.000 0.650 78 G HN 0.403 nan 8.290 nan 0.000 0.527 79 R N 0.978 121.481 120.500 0.006 0.000 2.298 79 R HA 0.430 4.467 4.340 -0.505 0.000 0.310 79 R C -2.515 173.782 176.300 -0.005 0.000 1.068 79 R CA -1.700 54.399 56.100 -0.001 0.000 0.957 79 R CB 0.711 31.007 30.300 -0.006 0.000 1.003 79 R HN 0.103 nan 8.270 nan 0.000 0.454 80 P HA -0.025 nan 4.420 nan 0.000 0.268 80 P C -0.617 176.664 177.300 -0.032 0.000 1.205 80 P CA -0.268 62.825 63.100 -0.013 0.000 0.771 80 P CB 0.528 32.223 31.700 -0.008 0.000 0.858 81 C N 1.148 120.416 119.300 -0.053 0.000 3.173 81 C HA 0.659 4.816 4.460 -0.505 0.000 0.310 81 C C -0.699 174.202 174.990 -0.147 0.000 1.306 81 C CA -1.244 57.720 59.018 -0.090 0.000 1.426 81 C CB 1.383 29.067 27.740 -0.093 0.000 1.800 81 C HN 0.506 nan 8.230 nan 0.000 0.470 82 K N 1.862 122.162 120.400 -0.168 0.000 2.211 82 K HA 0.666 4.683 4.320 -0.505 0.000 0.275 82 K C -0.322 176.068 176.600 -0.350 0.000 1.024 82 K CA 0.181 56.326 56.287 -0.236 0.000 0.887 82 K CB 0.999 33.410 32.500 -0.149 0.000 1.084 82 K HN 0.881 nan 8.250 nan 0.000 0.463 83 S N 3.042 118.368 115.700 -0.623 0.000 2.607 83 S HA 0.632 4.799 4.470 -0.505 0.000 0.303 83 S C -1.644 172.592 174.600 -0.606 0.000 1.086 83 S CA -0.820 56.928 58.200 -0.754 0.000 0.995 83 S CB 1.391 63.877 63.200 -1.189 0.000 1.084 83 S HN 0.548 nan 8.310 nan 0.000 0.507 84 L N 2.250 123.235 121.223 -0.397 0.000 2.516 84 L HA 0.627 4.664 4.340 -0.505 0.000 0.267 84 L C -1.556 175.139 176.870 -0.290 0.000 0.957 84 L CA -0.344 54.377 54.840 -0.199 0.000 0.860 84 L CB 1.516 43.477 42.059 -0.163 0.000 1.265 84 L HN 0.464 nan 8.230 nan 0.000 0.403 85 V N 3.929 123.685 119.914 -0.264 0.000 2.532 85 V HA 0.924 4.741 4.120 -0.505 0.000 0.295 85 V C 0.328 176.217 176.094 -0.341 0.000 1.041 85 V CA -0.135 61.883 62.300 -0.469 0.000 0.926 85 V CB 1.203 32.616 31.823 -0.684 0.000 0.992 85 V HN 0.887 nan 8.190 nan 0.000 0.457 86 K N 2.587 122.772 120.400 -0.360 0.000 2.443 86 K HA 0.628 4.645 4.320 -0.505 0.000 0.251 86 K C -1.184 175.260 176.600 -0.260 0.000 0.972 86 K CA -0.779 55.365 56.287 -0.239 0.000 0.833 86 K CB 1.244 33.673 32.500 -0.118 0.000 1.317 86 K HN 0.691 nan 8.250 nan 0.000 0.441 87 W N 2.005 123.296 121.300 -0.014 0.000 2.388 87 W HA 0.262 4.627 4.660 -0.492 0.000 0.308 87 W C 1.468 177.987 176.519 0.001 0.000 1.263 87 W CA -0.018 57.333 57.345 0.010 0.000 1.286 87 W CB 1.352 30.844 29.460 0.053 0.000 1.294 87 W HN 1.054 nan 8.180 nan 0.000 0.493 88 E N 2.083 122.423 120.200 0.233 0.000 2.112 88 E HA -0.093 3.954 4.350 -0.505 0.000 0.190 88 E C 0.828 177.523 176.600 0.157 0.000 0.979 88 E CA 1.160 57.645 56.400 0.141 0.000 0.814 88 E CB 0.360 30.113 29.700 0.088 0.000 0.762 88 E HN 0.380 nan 8.360 nan 0.000 0.460 89 S N -1.712 114.116 115.700 0.213 0.000 2.776 89 S HA 0.125 4.292 4.470 -0.505 0.000 0.292 89 S C 0.687 175.356 174.600 0.115 0.000 1.187 89 S CA -0.396 57.887 58.200 0.139 0.000 0.834 89 S CB 1.114 64.382 63.200 0.112 0.000 1.199 89 S HN 0.170 nan 8.310 nan 0.000 0.514 90 E N 0.617 120.817 120.200 -0.000 0.000 2.130 90 E HA -0.178 3.869 4.350 -0.505 0.000 0.196 90 E C 0.591 177.139 176.600 -0.086 0.000 0.998 90 E CA 1.652 57.974 56.400 -0.130 0.000 0.806 90 E CB -0.173 29.474 29.700 -0.089 0.000 0.738 90 E HN 0.587 nan 8.360 nan 0.000 0.459 91 N N 0.034 118.798 118.700 0.107 0.000 2.187 91 N HA 0.076 4.513 4.740 -0.505 0.000 0.212 91 N C -0.727 175.057 175.510 0.457 0.000 1.152 91 N CA 0.112 53.295 53.050 0.223 0.000 0.872 91 N CB 1.093 39.641 38.487 0.103 0.000 1.025 91 N HN 0.017 nan 8.380 nan 0.000 0.514 92 K N 1.587 122.296 120.400 0.515 0.000 2.535 92 K HA 0.326 4.343 4.320 -0.505 0.000 0.250 92 K C -0.990 175.860 176.600 0.418 0.000 0.948 92 K CA -0.484 56.064 56.287 0.436 0.000 0.796 92 K CB 1.570 34.218 32.500 0.246 0.000 1.216 92 K HN -0.044 nan 8.250 nan 0.000 0.432 93 M N 1.971 121.662 119.600 0.151 0.000 2.578 93 M HA 0.627 4.804 4.480 -0.505 0.000 0.321 93 M C -1.381 174.784 176.300 -0.225 0.000 1.182 93 M CA -0.868 54.306 55.300 -0.210 0.000 0.965 93 M CB 1.991 34.187 32.600 -0.673 0.000 1.694 93 M HN 0.174 nan 8.290 nan 0.000 0.461 94 V N 1.887 121.593 119.914 -0.347 0.000 2.709 94 V HA 0.479 4.296 4.120 -0.505 0.000 0.308 94 V C -1.175 174.531 176.094 -0.648 0.000 1.062 94 V CA -0.692 61.372 62.300 -0.394 0.000 0.901 94 V CB 1.846 33.534 31.823 -0.226 0.000 1.003 94 V HN 1.087 nan 8.190 nan 0.000 0.425 95 C N 4.086 122.823 119.300 -0.937 0.000 2.319 95 C HA 0.838 4.995 4.460 -0.505 0.000 0.323 95 C C 0.399 174.963 174.990 -0.711 0.000 1.277 95 C CA 0.142 58.492 59.018 -1.113 0.000 1.517 95 C CB 0.310 26.694 27.740 -2.260 0.000 2.206 95 C HN 1.128 nan 8.230 nan 0.000 0.486 96 E N 4.220 124.132 120.200 -0.479 0.000 2.216 96 E HA 0.603 4.650 4.350 -0.505 0.000 0.279 96 E C -0.820 175.594 176.600 -0.310 0.000 0.997 96 E CA -0.384 55.822 56.400 -0.323 0.000 0.817 96 E CB 0.998 30.558 29.700 -0.234 0.000 1.096 96 E HN 0.883 nan 8.360 nan 0.000 0.393 97 Q N -0.268 119.394 119.800 -0.230 0.000 2.342 97 Q HA 0.674 4.712 4.340 -0.505 0.000 0.267 97 Q C -0.468 175.447 176.000 -0.142 0.000 1.038 97 Q CA -0.880 54.806 55.803 -0.194 0.000 0.832 97 Q CB 1.955 30.616 28.738 -0.128 0.000 1.323 97 Q HN 0.609 nan 8.270 nan 0.000 0.448 98 K N 2.407 122.723 120.400 -0.139 0.000 2.507 98 K HA 0.422 4.439 4.320 -0.505 0.000 0.252 98 K C -0.762 175.786 176.600 -0.087 0.000 0.943 98 K CA -0.624 55.602 56.287 -0.101 0.000 0.808 98 K CB 0.825 33.265 32.500 -0.100 0.000 1.142 98 K HN 0.627 nan 8.250 nan 0.000 0.426 99 L N 3.036 124.221 121.223 -0.063 0.000 2.514 99 L HA 0.101 4.139 4.340 -0.505 0.000 0.280 99 L C 1.715 178.556 176.870 -0.048 0.000 1.223 99 L CA -0.201 54.609 54.840 -0.050 0.000 0.864 99 L CB 0.511 42.548 42.059 -0.037 0.000 1.118 99 L HN 0.767 nan 8.230 nan 0.000 0.494 100 L N 2.520 123.718 121.223 -0.042 0.000 2.141 100 L HA -0.098 3.939 4.340 -0.505 0.000 0.209 100 L C 1.110 177.964 176.870 -0.026 0.000 1.094 100 L CA 1.277 56.096 54.840 -0.034 0.000 0.763 100 L CB -0.609 41.433 42.059 -0.028 0.000 0.908 100 L HN 0.733 nan 8.230 nan 0.000 0.437 101 K N 0.268 120.655 120.400 -0.023 0.000 2.482 101 K HA 0.599 4.616 4.320 -0.505 0.000 0.251 101 K C 0.119 176.708 176.600 -0.018 0.000 0.936 101 K CA -0.029 56.248 56.287 -0.018 0.000 0.791 101 K CB 1.196 33.688 32.500 -0.013 0.000 1.213 101 K HN 0.283 nan 8.250 nan 0.000 0.428 102 G N 0.789 109.579 108.800 -0.017 0.000 2.632 102 G HA2 -0.082 3.575 3.960 -0.505 0.000 0.224 102 G HA3 -0.082 3.575 3.960 -0.505 0.000 0.224 102 G C -0.426 174.462 174.900 -0.020 0.000 1.341 102 G CA 0.140 45.230 45.100 -0.017 0.000 0.880 102 G HN 1.051 nan 8.290 nan 0.000 0.566 103 E N -1.036 119.153 120.200 -0.018 0.000 2.392 103 E HA 0.706 4.754 4.350 -0.505 0.000 0.269 103 E C 0.234 176.823 176.600 -0.019 0.000 0.924 103 E CA -0.464 55.924 56.400 -0.020 0.000 0.784 103 E CB 2.124 31.813 29.700 -0.018 0.000 1.292 103 E HN 1.575 nan 8.360 nan 0.000 0.447 104 G N 0.708 109.496 108.800 -0.020 0.000 2.430 104 G HA2 0.397 4.054 3.960 -0.505 0.000 0.300 104 G HA3 0.397 4.054 3.960 -0.505 0.000 0.300 104 G C -2.817 172.072 174.900 -0.019 0.000 1.330 104 G CA -0.875 44.214 45.100 -0.018 0.000 0.813 104 G HN 0.357 nan 8.290 nan 0.000 0.487 105 P HA 0.472 nan 4.420 nan 0.000 0.268 105 P C 0.007 177.296 177.300 -0.020 0.000 1.208 105 P CA -0.067 63.023 63.100 -0.016 0.000 0.777 105 P CB 0.234 31.928 31.700 -0.011 0.000 0.875 106 K N 1.060 121.447 120.400 -0.022 0.000 2.338 106 K HA 0.472 4.489 4.320 -0.505 0.000 0.290 106 K C 0.437 177.022 176.600 -0.025 0.000 1.069 106 K CA -0.300 55.970 56.287 -0.030 0.000 0.941 106 K CB -0.987 31.494 32.500 -0.032 0.000 1.023 106 K HN 0.692 nan 8.250 nan 0.000 0.477 107 T N -1.216 113.321 114.554 -0.029 0.000 2.918 107 T HA 0.801 4.848 4.350 -0.505 0.000 0.286 107 T C 0.072 174.750 174.700 -0.037 0.000 1.026 107 T CA -0.020 62.073 62.100 -0.011 0.000 1.031 107 T CB 1.364 70.239 68.868 0.012 0.000 1.046 107 T HN 1.164 nan 8.240 nan 0.000 0.479 108 S N 0.852 116.545 115.700 -0.011 0.000 2.615 108 S HA 0.812 4.979 4.470 -0.505 0.000 0.269 108 S C -1.619 173.016 174.600 0.059 0.000 1.161 108 S CA -1.220 56.933 58.200 -0.079 0.000 0.817 108 S CB 1.418 64.545 63.200 -0.122 0.000 1.131 108 S HN 1.271 nan 8.310 nan 0.000 0.467 109 W N 0.169 121.416 121.300 -0.087 0.000 3.075 109 W HA 0.750 5.376 4.660 -0.057 0.000 0.334 109 W C -1.481 174.977 176.519 -0.102 0.000 1.243 109 W CA -0.520 56.777 57.345 -0.080 0.000 1.170 109 W CB 0.832 30.241 29.460 -0.085 0.000 1.452 109 W HN 1.131 nan 8.180 nan 0.000 0.572 110 T N -0.459 114.300 114.554 0.342 0.000 2.903 110 T HA 0.779 4.826 4.350 -0.505 0.000 0.299 110 T C -1.495 173.384 174.700 0.299 0.000 1.093 110 T CA -0.820 61.405 62.100 0.209 0.000 1.002 110 T CB 2.260 71.175 68.868 0.078 0.000 1.127 110 T HN 0.534 nan 8.240 nan 0.000 0.488 111 L N 1.291 122.649 121.223 0.225 0.000 2.410 111 L HA 0.710 4.747 4.340 -0.505 0.000 0.270 111 L C -0.563 176.480 176.870 0.288 0.000 0.983 111 L CA -0.714 54.240 54.840 0.190 0.000 0.822 111 L CB 2.275 44.379 42.059 0.075 0.000 1.285 111 L HN 0.879 nan 8.230 nan 0.000 0.409 112 E N 2.937 123.318 120.200 0.303 0.000 2.275 112 E HA 0.469 4.517 4.350 -0.505 0.000 0.270 112 E C -1.896 174.802 176.600 0.162 0.000 0.882 112 E CA -0.818 55.760 56.400 0.298 0.000 0.758 112 E CB 2.632 32.439 29.700 0.177 0.000 1.195 112 E HN 0.406 nan 8.360 nan 0.000 0.419 113 L N 4.222 125.455 121.223 0.017 0.000 2.282 113 L HA 0.463 4.501 4.340 -0.505 0.000 0.288 113 L C -0.152 176.683 176.870 -0.058 0.000 1.033 113 L CA 0.010 54.727 54.840 -0.204 0.000 0.807 113 L CB 1.428 43.085 42.059 -0.670 0.000 1.209 113 L HN 0.704 nan 8.230 nan 0.000 0.423 114 T N 0.546 115.093 114.554 -0.011 0.000 2.881 114 T HA 0.230 4.277 4.350 -0.505 0.000 0.278 114 T C 0.928 175.637 174.700 0.015 0.000 0.982 114 T CA -0.263 61.847 62.100 0.018 0.000 0.989 114 T CB 0.852 69.743 68.868 0.039 0.000 1.058 114 T HN 0.616 nan 8.240 nan 0.000 0.529 115 N N 0.818 119.529 118.700 0.018 0.000 2.223 115 N HA -0.155 4.282 4.740 -0.505 0.000 0.185 115 N C 1.286 176.809 175.510 0.022 0.000 1.016 115 N CA 1.663 54.722 53.050 0.014 0.000 0.863 115 N CB -0.395 38.100 38.487 0.014 0.000 0.983 115 N HN 0.818 nan 8.380 nan 0.000 0.429 116 D N -1.375 119.044 120.400 0.032 0.000 2.328 116 D HA 0.108 4.445 4.640 -0.505 0.000 0.226 116 D C 0.972 177.308 176.300 0.060 0.000 1.066 116 D CA 0.626 54.649 54.000 0.038 0.000 0.861 116 D CB -0.583 40.239 40.800 0.036 0.000 0.912 116 D HN 0.293 nan 8.370 nan 0.000 0.521 117 G N 0.423 109.270 108.800 0.079 0.000 2.132 117 G HA2 -0.266 3.391 3.960 -0.505 0.000 0.234 117 G HA3 -0.266 3.391 3.960 -0.505 0.000 0.234 117 G C -0.180 174.883 174.900 0.271 0.000 0.989 117 G CA -0.021 45.166 45.100 0.145 0.000 0.676 117 G HN 0.468 nan 8.290 nan 0.000 0.522 118 E N -0.720 119.598 120.200 0.195 0.000 2.343 118 E HA 0.551 4.599 4.350 -0.505 0.000 0.269 118 E C -0.249 176.431 176.600 0.133 0.000 1.047 118 E CA -0.733 55.804 56.400 0.229 0.000 0.874 118 E CB 1.704 31.488 29.700 0.141 0.000 1.033 118 E HN 0.215 nan 8.360 nan 0.000 0.409 119 L N 3.689 124.957 121.223 0.074 0.000 2.305 119 L HA 0.401 4.438 4.340 -0.505 0.000 0.284 119 L C -1.206 175.702 176.870 0.064 0.000 1.013 119 L CA -0.141 54.611 54.840 -0.147 0.000 0.819 119 L CB 0.823 42.422 42.059 -0.766 0.000 1.227 119 L HN 0.440 nan 8.230 nan 0.000 0.417 120 I N 4.531 125.143 120.570 0.070 0.000 2.336 120 I HA 0.395 4.262 4.170 -0.505 0.000 0.292 120 I C -0.122 176.066 176.117 0.118 0.000 0.991 120 I CA -0.439 60.922 61.300 0.101 0.000 1.227 120 I CB 1.585 39.632 38.000 0.079 0.000 1.366 120 I HN 0.629 nan 8.210 nan 0.000 0.466 121 E N 5.386 125.672 120.200 0.144 0.000 2.179 121 E HA 0.486 4.533 4.350 -0.505 0.000 0.275 121 E C -0.898 175.764 176.600 0.103 0.000 0.945 121 E CA -0.565 55.909 56.400 0.123 0.000 0.792 121 E CB 1.604 31.388 29.700 0.140 0.000 1.125 121 E HN 0.679 nan 8.360 nan 0.000 0.397 122 T N 1.618 116.242 114.554 0.118 0.000 2.912 122 T HA 0.665 4.713 4.350 -0.505 0.000 0.288 122 T C -0.171 174.615 174.700 0.143 0.000 1.030 122 T CA -0.906 61.257 62.100 0.105 0.000 1.020 122 T CB 1.166 70.085 68.868 0.085 0.000 1.056 122 T HN 0.454 nan 8.240 nan 0.000 0.480 123 M N 1.986 121.661 119.600 0.124 0.000 2.326 123 M HA 0.459 4.636 4.480 -0.505 0.000 0.292 123 M C -1.020 175.346 176.300 0.109 0.000 1.081 123 M CA -0.575 54.813 55.300 0.147 0.000 0.919 123 M CB 2.897 35.587 32.600 0.149 0.000 1.634 123 M HN 0.739 nan 8.290 nan 0.000 0.451 124 T N 1.803 116.411 114.554 0.090 0.000 2.876 124 T HA 0.805 4.852 4.350 -0.505 0.000 0.289 124 T C -1.093 173.632 174.700 0.042 0.000 1.014 124 T CA -0.719 61.414 62.100 0.055 0.000 0.986 124 T CB 1.903 70.790 68.868 0.032 0.000 1.021 124 T HN 0.697 nan 8.240 nan 0.000 0.458 125 A N 2.988 125.826 122.820 0.030 0.000 2.375 125 A HA 0.685 4.702 4.320 -0.505 0.000 0.291 125 A C 0.184 177.772 177.584 0.005 0.000 1.160 125 A CA -0.580 51.465 52.037 0.015 0.000 0.747 125 A CB 0.291 19.299 19.000 0.014 0.000 1.170 125 A HN 0.838 nan 8.150 nan 0.000 0.458 126 D N 1.328 121.726 120.400 -0.002 0.000 3.927 126 D HA -0.244 4.093 4.640 -0.505 0.000 0.142 126 D C 0.450 176.749 176.300 -0.002 0.000 0.830 126 D CA 2.363 56.359 54.000 -0.006 0.000 1.091 126 D CB -0.506 40.289 40.800 -0.007 0.000 0.495 126 D HN 0.793 nan 8.370 nan 0.000 0.489 127 D N 0.924 121.324 120.400 -0.000 0.000 2.342 127 D HA 0.187 4.524 4.640 -0.505 0.000 0.221 127 D C 0.131 176.435 176.300 0.008 0.000 1.101 127 D CA -0.006 53.996 54.000 0.003 0.000 0.837 127 D CB -0.036 40.764 40.800 0.000 0.000 0.938 127 D HN 0.168 nan 8.370 nan 0.000 0.508 128 V N 0.870 120.791 119.914 0.011 0.000 2.417 128 V HA 0.380 4.197 4.120 -0.505 0.000 0.291 128 V C -0.109 176.003 176.094 0.029 0.000 1.024 128 V CA -0.883 61.427 62.300 0.017 0.000 0.861 128 V CB 2.018 33.849 31.823 0.013 0.000 0.985 128 V HN -0.052 nan 8.190 nan 0.000 0.436 129 V N 4.175 124.109 119.914 0.035 0.000 2.495 129 V HA 0.444 4.262 4.120 -0.505 0.000 0.298 129 V C -0.171 175.959 176.094 0.060 0.000 1.031 129 V CA -0.557 61.771 62.300 0.047 0.000 0.871 129 V CB 1.837 33.683 31.823 0.038 0.000 0.988 129 V HN 1.022 nan 8.190 nan 0.000 0.432 130 C N 4.270 123.619 119.300 0.082 0.000 2.382 130 C HA 0.826 4.984 4.460 -0.505 0.000 0.327 130 C C 0.338 175.371 174.990 0.071 0.000 1.250 130 C CA 0.077 59.154 59.018 0.098 0.000 1.707 130 C CB 0.694 28.541 27.740 0.178 0.000 2.272 130 C HN 0.961 nan 8.230 nan 0.000 0.506 131 T N 5.530 120.110 114.554 0.044 0.000 2.829 131 T HA 0.511 4.558 4.350 -0.505 0.000 0.280 131 T C -0.899 173.786 174.700 -0.025 0.000 0.999 131 T CA -0.471 61.642 62.100 0.022 0.000 0.983 131 T CB 1.172 70.052 68.868 0.021 0.000 0.968 131 T HN 0.755 nan 8.240 nan 0.000 0.446 132 K N 1.631 122.005 120.400 -0.044 0.000 2.375 132 K HA 0.799 4.817 4.320 -0.505 0.000 0.249 132 K C -1.338 175.158 176.600 -0.173 0.000 0.942 132 K CA -0.930 55.249 56.287 -0.181 0.000 0.806 132 K CB 2.561 34.910 32.500 -0.250 0.000 1.227 132 K HN 0.267 nan 8.250 nan 0.000 0.430 133 V N 2.821 122.531 119.914 -0.339 0.000 2.656 133 V HA 0.560 4.378 4.120 -0.505 0.000 0.307 133 V C -1.173 174.708 176.094 -0.355 0.000 1.051 133 V CA -0.854 61.343 62.300 -0.172 0.000 0.893 133 V CB 1.099 32.883 31.823 -0.065 0.000 0.999 133 V HN 0.574 nan 8.190 nan 0.000 0.426 134 F N 2.656 122.635 119.950 0.049 0.000 2.593 134 F HA 0.858 5.063 4.527 -0.537 0.000 0.320 134 F C 0.046 176.042 175.800 0.326 0.000 1.060 134 F CA -1.015 57.084 58.000 0.165 0.000 0.940 134 F CB 2.134 41.242 39.000 0.180 0.000 1.268 134 F HN 0.427 nan 8.300 nan 0.000 0.475 135 V N -0.998 119.249 119.914 0.555 0.000 3.001 135 V HA 0.675 4.492 4.120 -0.505 0.000 0.314 135 V C -0.420 175.804 176.094 0.217 0.000 1.099 135 V CA -1.381 61.174 62.300 0.425 0.000 0.989 135 V CB 1.903 33.837 31.823 0.185 0.000 1.040 135 V HN 0.749 nan 8.190 nan 0.000 0.434 136 R N 1.409 121.764 120.500 -0.241 0.000 2.543 136 R HA 0.342 4.379 4.340 -0.505 0.000 0.277 136 R C 0.158 176.312 176.300 -0.243 0.000 1.074 136 R CA -0.187 55.560 56.100 -0.589 0.000 1.076 136 R CB 0.768 30.658 30.300 -0.684 0.000 0.993 136 R HN 0.824 nan 8.270 nan 0.000 0.459 137 E N 0.000 120.066 120.200 -0.223 0.000 2.725 137 E HA 0.000 4.047 4.350 -0.505 0.000 0.291 137 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 137 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440