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 3cwk_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 0.000 177.400 177.300 0.167 0.000 1.155 1 P CA 0.000 63.132 63.100 0.054 0.000 0.800 1 P CB 0.000 31.772 31.700 0.120 0.000 0.726 2 N N 0.703 119.457 118.700 0.091 0.000 2.706 2 N HA 0.313 5.051 4.740 -0.003 0.000 0.240 2 N C -0.287 175.349 175.510 0.209 0.000 1.039 2 N CA -0.567 52.582 53.050 0.166 0.000 0.888 2 N CB -0.081 38.464 38.487 0.095 0.000 1.128 2 N HN 0.274 nan 8.380 nan 0.000 0.512 3 F N 0.314 120.463 119.950 0.332 0.000 2.748 3 F HA 0.178 4.703 4.527 -0.003 0.000 0.299 3 F C 1.199 177.297 175.800 0.497 0.000 1.154 3 F CA 0.118 58.373 58.000 0.426 0.000 1.446 3 F CB 0.054 39.343 39.000 0.482 0.000 1.112 3 F HN 0.222 nan 8.300 nan 0.000 0.584 4 S N 0.364 116.335 115.700 0.452 0.000 2.552 4 S HA 0.454 4.922 4.470 -0.003 0.000 0.289 4 S C 0.552 175.282 174.600 0.216 0.000 1.304 4 S CA 0.419 58.805 58.200 0.310 0.000 1.063 4 S CB 0.340 63.627 63.200 0.146 0.000 0.848 4 S HN 0.496 nan 8.310 nan 0.000 0.499 5 G N 2.397 111.266 108.800 0.116 0.000 2.325 5 G HA2 0.206 4.164 3.960 -0.003 0.000 0.297 5 G HA3 0.206 4.164 3.960 -0.003 0.000 0.297 5 G C -1.924 172.815 174.900 -0.268 0.000 1.448 5 G CA -1.025 43.880 45.100 -0.326 0.000 0.838 5 G HN 0.520 nan 8.290 nan 0.000 0.579 6 N N 0.464 118.958 118.700 -0.343 0.000 2.527 6 N HA 0.327 5.066 4.740 -0.003 0.000 0.236 6 N C -1.093 174.292 175.510 -0.209 0.000 0.999 6 N CA -0.057 52.898 53.050 -0.159 0.000 0.935 6 N CB 0.964 39.403 38.487 -0.081 0.000 1.132 6 N HN 0.429 nan 8.380 nan 0.000 0.511 7 W N 2.222 123.520 121.300 -0.003 0.000 2.417 7 W HA 0.276 4.935 4.660 -0.002 0.000 0.317 7 W C 0.573 177.191 176.519 0.165 0.000 1.121 7 W CA -0.849 56.517 57.345 0.036 0.000 1.208 7 W CB 0.990 30.359 29.460 -0.153 0.000 1.253 7 W HN 0.286 nan 8.180 nan 0.000 0.533 8 K N 3.078 123.759 120.400 0.470 0.000 2.270 8 K HA 0.663 4.981 4.320 -0.003 0.000 0.255 8 K C -1.013 175.811 176.600 0.374 0.000 0.936 8 K CA -0.649 55.855 56.287 0.361 0.000 0.809 8 K CB 2.047 34.650 32.500 0.172 0.000 1.131 8 K HN 0.596 nan 8.250 nan 0.000 0.427 9 I N 4.697 125.371 120.570 0.174 0.000 2.575 9 I HA 0.137 4.305 4.170 -0.003 0.000 0.285 9 I C 0.522 176.563 176.117 -0.127 0.000 1.085 9 I CA -0.370 60.790 61.300 -0.234 0.000 1.403 9 I CB 0.600 38.387 38.000 -0.355 0.000 1.409 9 I HN 0.942 nan 8.210 nan 0.000 0.557 10 I N 3.764 124.222 120.570 -0.187 0.000 4.403 10 I HA 0.426 4.594 4.170 -0.003 0.000 0.331 10 I C 0.340 176.386 176.117 -0.118 0.000 1.327 10 I CA -0.347 60.896 61.300 -0.096 0.000 1.175 10 I CB 0.291 38.274 38.000 -0.028 0.000 1.165 10 I HN 0.488 nan 8.210 nan 0.000 0.413 11 R N 1.028 121.411 120.500 -0.195 0.000 2.604 11 R HA 0.603 4.941 4.340 -0.003 0.000 0.270 11 R C -1.730 174.450 176.300 -0.200 0.000 1.052 11 R CA -0.308 55.702 56.100 -0.150 0.000 0.902 11 R CB 2.241 32.477 30.300 -0.107 0.000 1.233 11 R HN 0.124 nan 8.270 nan 0.000 0.455 12 S N 2.254 117.875 115.700 -0.133 0.000 2.571 12 S HA 0.488 4.956 4.470 -0.003 0.000 0.284 12 S C -1.641 172.932 174.600 -0.045 0.000 1.128 12 S CA -0.647 57.483 58.200 -0.117 0.000 0.970 12 S CB 1.488 64.606 63.200 -0.136 0.000 1.039 12 S HN 0.567 nan 8.310 nan 0.000 0.485 13 E N 2.858 123.050 120.200 -0.013 0.000 2.256 13 E HA 0.355 4.703 4.350 -0.003 0.000 0.268 13 E C -0.356 176.287 176.600 0.071 0.000 0.877 13 E CA -0.619 55.795 56.400 0.024 0.000 0.757 13 E CB 1.542 31.250 29.700 0.014 0.000 1.183 13 E HN 0.803 nan 8.360 nan 0.000 0.418 14 N N 0.760 119.509 118.700 0.082 0.000 2.850 14 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 14 N C 0.240 175.836 175.510 0.145 0.000 1.060 14 N CA 0.484 53.587 53.050 0.087 0.000 0.825 14 N CB -1.441 37.083 38.487 0.061 0.000 1.132 14 N HN 0.520 nan 8.380 nan 0.000 0.564 15 F N 1.239 121.187 119.950 -0.003 0.000 2.186 15 F HA 0.037 4.563 4.527 -0.002 0.000 0.299 15 F C 2.193 177.993 175.800 -0.000 0.000 1.090 15 F CA 2.156 60.156 58.000 -0.000 0.000 1.307 15 F CB -0.216 38.783 39.000 -0.002 0.000 1.019 15 F HN 0.337 nan 8.300 nan 0.000 0.489 16 E N -0.141 120.055 120.200 -0.006 0.000 2.085 16 E HA -0.298 4.050 4.350 -0.003 0.000 0.194 16 E C 2.104 178.629 176.600 -0.125 0.000 0.994 16 E CA 1.515 57.847 56.400 -0.113 0.000 0.801 16 E CB -0.177 29.506 29.700 -0.028 0.000 0.743 16 E HN 0.413 nan 8.360 nan 0.000 0.453 17 E N 0.215 120.378 120.200 -0.062 0.000 2.106 17 E HA -0.167 4.181 4.350 -0.003 0.000 0.192 17 E C 1.954 178.510 176.600 -0.073 0.000 0.984 17 E CA 0.648 57.016 56.400 -0.053 0.000 0.806 17 E CB -0.224 29.465 29.700 -0.019 0.000 0.750 17 E HN 0.270 nan 8.360 nan 0.000 0.458 18 L N 0.113 121.286 121.223 -0.084 0.000 2.012 18 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 18 L C 2.039 178.818 176.870 -0.151 0.000 1.073 18 L CA 1.698 56.486 54.840 -0.087 0.000 0.748 18 L CB -0.342 41.691 42.059 -0.043 0.000 0.891 18 L HN 0.244 nan 8.230 nan 0.000 0.431 19 L N -0.991 120.065 121.223 -0.279 0.000 2.141 19 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 19 L C 2.544 179.322 176.870 -0.152 0.000 1.094 19 L CA 1.243 55.922 54.840 -0.268 0.000 0.763 19 L CB -0.600 41.220 42.059 -0.399 0.000 0.908 19 L HN 0.258 nan 8.230 nan 0.000 0.437 20 K N -0.188 120.138 120.400 -0.124 0.000 2.057 20 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 20 K C 2.052 178.616 176.600 -0.060 0.000 1.049 20 K CA 1.089 57.329 56.287 -0.078 0.000 0.931 20 K CB -0.221 32.242 32.500 -0.061 0.000 0.714 20 K HN 0.065 nan 8.250 nan 0.000 0.440 21 V N 1.690 121.570 119.914 -0.057 0.000 2.407 21 V HA -0.209 3.909 4.120 -0.003 0.000 0.248 21 V C 1.964 178.033 176.094 -0.041 0.000 1.055 21 V CA 1.547 63.822 62.300 -0.041 0.000 1.049 21 V CB -0.384 31.419 31.823 -0.033 0.000 0.662 21 V HN 0.293 nan 8.190 nan 0.000 0.455 22 L N 0.229 121.420 121.223 -0.052 0.000 2.610 22 L HA 0.216 4.554 4.340 -0.003 0.000 0.232 22 L C 1.721 178.564 176.870 -0.045 0.000 1.149 22 L CA 0.892 55.705 54.840 -0.046 0.000 0.872 22 L CB -0.518 41.509 42.059 -0.053 0.000 0.992 22 L HN 0.564 nan 8.230 nan 0.000 0.447 23 G N -0.100 108.671 108.800 -0.048 0.000 2.132 23 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.234 23 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.234 23 G C 0.183 175.058 174.900 -0.043 0.000 0.989 23 G CA -0.034 45.042 45.100 -0.040 0.000 0.676 23 G HN 0.087 nan 8.290 nan 0.000 0.522 24 V N 1.511 121.391 119.914 -0.058 0.000 2.521 24 V HA 0.273 4.391 4.120 -0.003 0.000 0.286 24 V C 0.845 176.908 176.094 -0.051 0.000 1.034 24 V CA -0.748 61.517 62.300 -0.058 0.000 1.045 24 V CB 0.906 32.678 31.823 -0.084 0.000 0.974 24 V HN 0.381 nan 8.190 nan 0.000 0.480 25 N N 2.764 121.442 118.700 -0.036 0.000 2.399 25 N HA 0.138 4.876 4.740 -0.003 0.000 0.250 25 N C 1.129 176.621 175.510 -0.029 0.000 1.272 25 N CA -0.360 52.673 53.050 -0.029 0.000 0.928 25 N CB 1.255 39.730 38.487 -0.021 0.000 1.158 25 N HN 0.401 nan 8.380 nan 0.000 0.463 26 V N 1.377 121.276 119.914 -0.024 0.000 2.282 26 V HA -0.268 3.850 4.120 -0.003 0.000 0.249 26 V C 1.933 178.017 176.094 -0.016 0.000 1.057 26 V CA 1.950 64.237 62.300 -0.022 0.000 1.032 26 V CB -0.320 31.493 31.823 -0.017 0.000 0.645 26 V HN 0.591 nan 8.190 nan 0.000 0.447 27 M N -1.118 118.475 119.600 -0.011 0.000 2.175 27 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 27 M C 2.073 178.370 176.300 -0.004 0.000 1.063 27 M CA 1.795 57.092 55.300 -0.005 0.000 1.119 27 M CB -0.338 32.260 32.600 -0.003 0.000 1.377 27 M HN 0.290 nan 8.290 nan 0.000 0.415 28 L N -0.478 120.740 121.223 -0.009 0.000 2.093 28 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 28 L C 2.637 179.500 176.870 -0.012 0.000 1.085 28 L CA 1.222 56.058 54.840 -0.007 0.000 0.755 28 L CB -0.490 41.562 42.059 -0.012 0.000 0.904 28 L HN 0.267 nan 8.230 nan 0.000 0.435 29 R N 0.291 120.773 120.500 -0.030 0.000 2.096 29 R HA -0.183 4.155 4.340 -0.003 0.000 0.235 29 R C 2.684 178.977 176.300 -0.011 0.000 1.127 29 R CA 1.725 57.795 56.100 -0.050 0.000 0.968 29 R CB -0.456 29.800 30.300 -0.073 0.000 0.861 29 R HN 0.333 nan 8.270 nan 0.000 0.440 30 K N 1.334 121.734 120.400 -0.000 0.000 2.057 30 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 30 K C 1.880 178.500 176.600 0.033 0.000 1.049 30 K CA 1.700 57.997 56.287 0.016 0.000 0.931 30 K CB -0.876 31.631 32.500 0.010 0.000 0.714 30 K HN 0.172 nan 8.250 nan 0.000 0.440 31 I N 0.598 121.186 120.570 0.030 0.000 2.179 31 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 31 I C 3.044 179.202 176.117 0.069 0.000 1.088 31 I CA 1.255 62.579 61.300 0.040 0.000 1.357 31 I CB -0.344 37.675 38.000 0.031 0.000 1.051 31 I HN 0.409 nan 8.210 nan 0.000 0.409 32 A N 0.398 123.268 122.820 0.083 0.000 1.902 32 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 32 A C 2.439 180.180 177.584 0.261 0.000 1.181 32 A CA 1.788 53.925 52.037 0.167 0.000 0.623 32 A CB -0.972 18.113 19.000 0.142 0.000 0.818 32 A HN 0.245 nan 8.150 nan 0.000 0.443 33 V N -0.163 119.878 119.914 0.212 0.000 2.295 33 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 33 V C 3.068 179.250 176.094 0.145 0.000 1.049 33 V CA 1.912 64.368 62.300 0.261 0.000 1.024 33 V CB -1.273 30.647 31.823 0.163 0.000 0.648 33 V HN 0.625 nan 8.190 nan 0.000 0.447 34 A N 0.154 123.030 122.820 0.092 0.000 1.883 34 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 34 A C 2.420 180.030 177.584 0.043 0.000 1.186 34 A CA 2.323 54.393 52.037 0.055 0.000 0.624 34 A CB -0.909 18.116 19.000 0.042 0.000 0.822 34 A HN 0.591 nan 8.150 nan 0.000 0.444 35 A N -0.507 122.344 122.820 0.052 0.000 1.972 35 A HA 0.230 4.548 4.320 -0.003 0.000 0.219 35 A C 2.272 179.859 177.584 0.005 0.000 1.169 35 A CA 1.797 53.854 52.037 0.034 0.000 0.635 35 A CB -0.749 18.277 19.000 0.045 0.000 0.810 35 A HN 1.135 nan 8.150 nan 0.000 0.446 36 A N 0.158 122.973 122.820 -0.008 0.000 2.238 36 A HA 0.173 4.491 4.320 -0.003 0.000 0.208 36 A C 2.159 179.657 177.584 -0.144 0.000 1.177 36 A CA 1.296 53.243 52.037 -0.150 0.000 0.804 36 A CB -0.711 18.023 19.000 -0.443 0.000 0.823 36 A HN 0.876 nan 8.150 nan 0.000 0.482 37 S N -0.954 114.709 115.700 -0.061 0.000 2.453 37 S HA 0.126 4.594 4.470 -0.003 0.000 0.231 37 S C 1.086 175.656 174.600 -0.051 0.000 1.005 37 S CA 1.342 59.509 58.200 -0.055 0.000 0.949 37 S CB -0.301 62.888 63.200 -0.019 0.000 0.774 37 S HN 0.764 nan 8.310 nan 0.000 0.510 38 K N 1.786 122.169 120.400 -0.028 0.000 3.253 38 K HA 0.558 4.876 4.320 -0.003 0.000 0.174 38 K C -3.063 173.553 176.600 0.026 0.000 1.071 38 K CA -1.554 54.733 56.287 -0.002 0.000 0.836 38 K CB -0.184 32.320 32.500 0.007 0.000 0.922 38 K HN 0.514 nan 8.250 nan 0.000 0.565 39 P HA 0.541 nan 4.420 nan 0.000 0.279 39 P C -0.476 176.917 177.300 0.155 0.000 1.239 39 P CA -0.263 62.884 63.100 0.079 0.000 0.789 39 P CB 1.715 33.468 31.700 0.088 0.000 0.933 40 A N 2.917 125.798 122.820 0.102 0.000 2.276 40 A HA 0.544 4.862 4.320 -0.003 0.000 0.316 40 A C -0.507 177.108 177.584 0.052 0.000 1.229 40 A CA -0.592 51.510 52.037 0.107 0.000 0.851 40 A CB 0.619 19.663 19.000 0.074 0.000 1.165 40 A HN 0.354 nan 8.150 nan 0.000 0.513 41 V N 3.083 123.016 119.914 0.031 0.000 2.378 41 V HA 0.363 4.481 4.120 -0.003 0.000 0.288 41 V C -0.007 176.124 176.094 0.061 0.000 1.016 41 V CA -0.467 61.783 62.300 -0.083 0.000 0.840 41 V CB 1.377 32.950 31.823 -0.416 0.000 0.994 41 V HN 0.979 nan 8.190 nan 0.000 0.431 42 E N 5.307 125.533 120.200 0.043 0.000 2.151 42 E HA 0.639 4.987 4.350 -0.003 0.000 0.275 42 E C -1.406 175.264 176.600 0.117 0.000 0.936 42 E CA -0.551 55.921 56.400 0.119 0.000 0.777 42 E CB 1.470 31.242 29.700 0.122 0.000 1.108 42 E HN 0.643 nan 8.360 nan 0.000 0.401 43 I N 4.049 124.765 120.570 0.244 0.000 2.509 43 I HA 0.358 4.526 4.170 -0.003 0.000 0.293 43 I C -0.496 175.788 176.117 0.277 0.000 1.020 43 I CA -0.860 60.594 61.300 0.257 0.000 1.088 43 I CB 1.957 40.182 38.000 0.374 0.000 1.267 43 I HN 0.325 nan 8.210 nan 0.000 0.430 44 K N 5.853 126.415 120.400 0.270 0.000 2.413 44 K HA 0.447 4.765 4.320 -0.003 0.000 0.257 44 K C -1.084 175.536 176.600 0.033 0.000 0.946 44 K CA -0.695 55.690 56.287 0.163 0.000 0.823 44 K CB 2.557 35.146 32.500 0.149 0.000 1.109 44 K HN 0.506 nan 8.250 nan 0.000 0.427 45 Q N 2.681 122.442 119.800 -0.064 0.000 2.353 45 Q HA 0.251 4.589 4.340 -0.003 0.000 0.268 45 Q C -1.326 174.522 176.000 -0.254 0.000 1.045 45 Q CA -0.568 55.010 55.803 -0.375 0.000 0.811 45 Q CB 1.680 30.197 28.738 -0.369 0.000 1.305 45 Q HN 0.551 nan 8.270 nan 0.000 0.447 46 E N 2.955 122.960 120.200 -0.325 0.000 2.325 46 E HA 0.374 4.722 4.350 -0.003 0.000 0.248 46 E C 0.016 176.514 176.600 -0.170 0.000 0.912 46 E CA -0.085 56.208 56.400 -0.178 0.000 0.782 46 E CB 1.478 31.102 29.700 -0.128 0.000 1.264 46 E HN 1.013 nan 8.360 nan 0.000 0.417 47 G N 3.900 112.641 108.800 -0.099 0.000 2.591 47 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.298 47 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.298 47 G C 0.361 175.268 174.900 0.012 0.000 1.195 47 G CA 0.413 45.504 45.100 -0.015 0.000 0.989 47 G HN 0.606 nan 8.290 nan 0.000 0.551 48 D N 1.503 121.966 120.400 0.105 0.000 2.342 48 D HA 0.273 4.911 4.640 -0.003 0.000 0.221 48 D C 0.675 177.046 176.300 0.118 0.000 1.101 48 D CA 0.824 54.997 54.000 0.288 0.000 0.837 48 D CB 0.179 41.194 40.800 0.358 0.000 0.938 48 D HN 0.306 nan 8.370 nan 0.000 0.508 49 T N 0.594 115.054 114.554 -0.157 0.000 2.795 49 T HA 0.454 4.802 4.350 -0.003 0.000 0.282 49 T C -0.300 174.072 174.700 -0.547 0.000 0.980 49 T CA -0.331 61.636 62.100 -0.221 0.000 1.012 49 T CB 0.935 69.719 68.868 -0.141 0.000 0.936 49 T HN -0.198 nan 8.240 nan 0.000 0.457 50 F N 1.914 121.541 119.950 -0.538 0.000 2.563 50 F HA 0.557 5.082 4.527 -0.002 0.000 0.316 50 F C -0.605 174.921 175.800 -0.456 0.000 1.076 50 F CA -1.255 56.395 58.000 -0.583 0.000 0.921 50 F CB 1.714 40.043 39.000 -1.117 0.000 1.209 50 F HN 0.527 nan 8.300 nan 0.000 0.462 51 Y N 3.852 124.070 120.300 -0.137 0.000 2.376 51 Y HA 0.789 5.337 4.550 -0.003 0.000 0.340 51 Y C -1.503 174.397 175.900 -0.000 0.000 0.965 51 Y CA -1.339 56.711 58.100 -0.082 0.000 1.078 51 Y CB 1.117 39.541 38.460 -0.061 0.000 1.193 51 Y HN 0.459 nan 8.280 nan 0.000 0.452 52 I N 6.718 126.909 120.570 -0.632 0.000 2.499 52 I HA 0.381 4.549 4.170 -0.003 0.000 0.288 52 I C -1.152 174.552 176.117 -0.688 0.000 1.048 52 I CA -0.979 60.007 61.300 -0.523 0.000 1.062 52 I CB 2.147 39.994 38.000 -0.254 0.000 1.238 52 I HN 0.533 nan 8.210 nan 0.000 0.426 53 K N 5.821 125.882 120.400 -0.565 0.000 2.323 53 K HA 0.690 5.008 4.320 -0.003 0.000 0.259 53 K C -1.555 174.941 176.600 -0.175 0.000 0.947 53 K CA -0.501 55.591 56.287 -0.324 0.000 0.819 53 K CB 1.909 34.318 32.500 -0.151 0.000 1.109 53 K HN 0.409 nan 8.250 nan 0.000 0.429 54 V N 3.148 122.975 119.914 -0.144 0.000 2.409 54 V HA 0.353 4.471 4.120 -0.003 0.000 0.291 54 V C -0.760 175.303 176.094 -0.052 0.000 1.020 54 V CA -0.738 61.498 62.300 -0.107 0.000 0.848 54 V CB 1.647 33.386 31.823 -0.139 0.000 0.990 54 V HN 0.790 nan 8.190 nan 0.000 0.430 55 S N 3.292 118.980 115.700 -0.019 0.000 2.478 55 S HA 0.792 5.260 4.470 -0.003 0.000 0.312 55 S C 0.078 174.683 174.600 0.009 0.000 1.094 55 S CA -0.660 57.541 58.200 0.002 0.000 1.081 55 S CB 1.809 65.019 63.200 0.017 0.000 1.007 55 S HN 0.984 nan 8.310 nan 0.000 0.475 56 T N -1.741 112.817 114.554 0.008 0.000 2.864 56 T HA 0.464 4.813 4.350 -0.003 0.000 0.289 56 T C 1.302 176.012 174.700 0.017 0.000 1.082 56 T CA -0.336 61.770 62.100 0.011 0.000 1.009 56 T CB 0.907 69.778 68.868 0.005 0.000 1.234 56 T HN 0.441 nan 8.240 nan 0.000 0.526 57 T N -1.131 113.435 114.554 0.019 0.000 3.007 57 T HA -0.067 4.281 4.350 -0.003 0.000 0.270 57 T C 1.695 176.408 174.700 0.022 0.000 1.107 57 T CA 1.401 63.513 62.100 0.020 0.000 1.118 57 T CB -0.722 68.157 68.868 0.020 0.000 0.889 57 T HN 1.087 nan 8.240 nan 0.000 0.506 58 V N -2.867 117.063 119.914 0.026 0.000 3.528 58 V HA 0.556 4.674 4.120 -0.003 0.000 0.294 58 V C 0.441 176.553 176.094 0.030 0.000 1.404 58 V CA -0.673 61.645 62.300 0.030 0.000 1.065 58 V CB -0.602 31.244 31.823 0.039 0.000 0.904 58 V HN 0.441 nan 8.190 nan 0.000 0.435 59 R N -0.292 120.224 120.500 0.026 0.000 2.633 59 R HA 0.531 4.869 4.340 -0.003 0.000 0.255 59 R C -1.725 174.582 176.300 0.012 0.000 1.106 59 R CA 0.008 56.122 56.100 0.023 0.000 0.959 59 R CB 2.098 32.417 30.300 0.031 0.000 1.259 59 R HN 0.307 nan 8.270 nan 0.000 0.453 60 T N 2.700 117.260 114.554 0.010 0.000 2.881 60 T HA 0.460 4.808 4.350 -0.003 0.000 0.290 60 T C -0.815 173.883 174.700 -0.003 0.000 1.000 60 T CA -0.550 61.551 62.100 0.002 0.000 0.978 60 T CB 1.712 70.587 68.868 0.012 0.000 0.997 60 T HN 0.652 nan 8.240 nan 0.000 0.443 61 T N 0.657 115.195 114.554 -0.026 0.000 2.907 61 T HA 0.772 5.120 4.350 -0.003 0.000 0.292 61 T C -1.064 173.599 174.700 -0.062 0.000 1.043 61 T CA -0.996 61.085 62.100 -0.031 0.000 1.003 61 T CB 2.169 71.009 68.868 -0.047 0.000 1.084 61 T HN 0.503 nan 8.240 nan 0.000 0.483 62 E N 1.467 121.645 120.200 -0.036 0.000 2.263 62 E HA 0.595 4.944 4.350 -0.003 0.000 0.268 62 E C -0.710 175.877 176.600 -0.021 0.000 0.884 62 E CA -0.870 55.484 56.400 -0.077 0.000 0.766 62 E CB 2.313 32.051 29.700 0.063 0.000 1.196 62 E HN 0.825 nan 8.360 nan 0.000 0.416 63 I N -0.295 120.226 120.570 -0.082 0.000 2.689 63 I HA 0.604 4.772 4.170 -0.003 0.000 0.299 63 I C -0.922 175.212 176.117 0.027 0.000 1.059 63 I CA -0.902 60.427 61.300 0.049 0.000 1.055 63 I CB 2.169 40.265 38.000 0.160 0.000 1.243 63 I HN 0.234 nan 8.210 nan 0.000 0.425 64 N N 4.848 123.572 118.700 0.041 0.000 2.352 64 N HA 0.636 5.375 4.740 -0.003 0.000 0.291 64 N C -1.525 173.890 175.510 -0.158 0.000 1.040 64 N CA -0.239 52.788 53.050 -0.038 0.000 0.864 64 N CB 2.543 41.054 38.487 0.041 0.000 1.440 64 N HN 0.698 nan 8.380 nan 0.000 0.483 65 F N -0.844 118.925 119.950 -0.303 0.000 2.711 65 F HA 0.597 5.123 4.527 -0.002 0.000 0.313 65 F C -1.187 174.537 175.800 -0.128 0.000 1.141 65 F CA -1.107 56.624 58.000 -0.448 0.000 0.941 65 F CB 1.424 39.730 39.000 -1.156 0.000 1.349 65 F HN -0.044 nan 8.300 nan 0.000 0.464 66 K N 1.819 122.312 120.400 0.154 0.000 2.292 66 K HA 0.591 4.910 4.320 -0.003 0.000 0.257 66 K C -1.233 175.523 176.600 0.261 0.000 0.940 66 K CA -1.152 55.234 56.287 0.164 0.000 0.811 66 K CB 2.603 35.163 32.500 0.100 0.000 1.120 66 K HN 0.580 nan 8.250 nan 0.000 0.428 67 V N 2.287 122.347 119.914 0.244 0.000 2.557 67 V HA 0.024 4.143 4.120 -0.003 0.000 0.301 67 V C 1.400 177.529 176.094 0.058 0.000 1.026 67 V CA 1.626 63.962 62.300 0.059 0.000 1.137 67 V CB 0.249 31.985 31.823 -0.145 0.000 0.917 67 V HN 1.179 nan 8.190 nan 0.000 0.484 68 G N 3.762 112.567 108.800 0.008 0.000 2.176 68 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.253 68 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.253 68 G C -0.052 174.878 174.900 0.049 0.000 0.979 68 G CA 0.153 45.269 45.100 0.025 0.000 0.641 68 G HN 0.705 nan 8.290 nan 0.000 0.530 69 E N 0.529 120.782 120.200 0.089 0.000 2.191 69 E HA 0.395 4.743 4.350 -0.003 0.000 0.263 69 E C -0.115 176.585 176.600 0.166 0.000 0.881 69 E CA -0.702 55.763 56.400 0.108 0.000 0.757 69 E CB 1.800 31.569 29.700 0.114 0.000 1.147 69 E HN 0.417 nan 8.360 nan 0.000 0.414 70 E N 3.436 123.699 120.200 0.106 0.000 2.413 70 E HA 0.123 4.471 4.350 -0.003 0.000 0.263 70 E C -0.993 175.731 176.600 0.208 0.000 1.015 70 E CA 0.029 56.478 56.400 0.082 0.000 0.916 70 E CB 0.422 30.122 29.700 0.001 0.000 0.947 70 E HN 0.343 nan 8.360 nan 0.000 0.440 71 F N 0.590 120.537 119.950 -0.006 0.000 2.692 71 F HA 0.542 5.067 4.527 -0.003 0.000 0.320 71 F C -1.041 174.767 175.800 0.014 0.000 1.123 71 F CA -1.268 56.749 58.000 0.028 0.000 0.961 71 F CB 1.118 40.168 39.000 0.083 0.000 1.383 71 F HN 0.364 nan 8.300 nan 0.000 0.483 72 E N 0.584 120.856 120.200 0.121 0.000 2.199 72 E HA 0.492 4.840 4.350 -0.003 0.000 0.269 72 E C -1.121 175.533 176.600 0.091 0.000 0.899 72 E CA -0.422 55.968 56.400 -0.016 0.000 0.772 72 E CB 2.024 31.745 29.700 0.035 0.000 1.155 72 E HN 0.865 nan 8.360 nan 0.000 0.408 73 E N 2.838 123.026 120.200 -0.020 0.000 2.245 73 E HA 0.281 4.629 4.350 -0.003 0.000 0.199 73 E C -1.081 175.535 176.600 0.027 0.000 0.951 73 E CA -0.863 55.586 56.400 0.081 0.000 0.866 73 E CB 0.777 30.592 29.700 0.192 0.000 2.026 73 E HN 0.441 nan 8.360 nan 0.000 0.436 74 Q N 0.249 120.073 119.800 0.040 0.000 2.423 74 Q HA 0.471 4.809 4.340 -0.003 0.000 0.278 74 Q C -0.604 175.416 176.000 0.033 0.000 1.097 74 Q CA -1.022 54.795 55.803 0.023 0.000 0.809 74 Q CB 1.774 30.526 28.738 0.025 0.000 1.391 74 Q HN 0.619 nan 8.270 nan 0.000 0.428 75 T N -1.905 112.663 114.554 0.024 0.000 2.734 75 T HA 0.012 4.360 4.350 -0.003 0.000 0.314 75 T C 1.083 175.809 174.700 0.043 0.000 1.057 75 T CA -0.089 62.033 62.100 0.037 0.000 1.047 75 T CB 0.986 69.865 68.868 0.019 0.000 0.991 75 T HN 0.594 nan 8.240 nan 0.000 0.540 76 V N 1.199 121.149 119.914 0.059 0.000 2.594 76 V HA -0.089 4.029 4.120 -0.003 0.000 0.253 76 V C 1.952 178.081 176.094 0.058 0.000 1.069 76 V CA 2.346 64.692 62.300 0.076 0.000 1.082 76 V CB -1.028 30.875 31.823 0.133 0.000 0.680 76 V HN 1.032 nan 8.190 nan 0.000 0.469 77 D N -0.682 119.734 120.400 0.026 0.000 2.328 77 D HA 0.161 4.799 4.640 -0.003 0.000 0.226 77 D C 1.345 177.651 176.300 0.010 0.000 1.066 77 D CA 0.805 54.809 54.000 0.006 0.000 0.861 77 D CB 0.083 40.873 40.800 -0.017 0.000 0.912 77 D HN 0.697 nan 8.370 nan 0.000 0.521 78 G N 1.065 109.876 108.800 0.018 0.000 2.132 78 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.228 78 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.228 78 G C -0.073 174.833 174.900 0.009 0.000 1.000 78 G CA -0.400 44.709 45.100 0.016 0.000 0.693 78 G HN 0.412 nan 8.290 nan 0.000 0.515 79 R N 0.456 120.959 120.500 0.005 0.000 2.312 79 R HA 0.456 4.794 4.340 -0.003 0.000 0.311 79 R C -2.595 173.702 176.300 -0.004 0.000 1.004 79 R CA -1.940 54.159 56.100 -0.002 0.000 0.902 79 R CB 1.141 31.436 30.300 -0.008 0.000 1.073 79 R HN 0.074 nan 8.270 nan 0.000 0.457 80 P HA -0.031 nan 4.420 nan 0.000 0.266 80 P C -0.615 176.667 177.300 -0.029 0.000 1.195 80 P CA -0.246 62.848 63.100 -0.011 0.000 0.768 80 P CB 0.510 32.206 31.700 -0.006 0.000 0.838 81 C N 1.413 120.684 119.300 -0.048 0.000 3.173 81 C HA 0.622 5.080 4.460 -0.003 0.000 0.310 81 C C -1.026 173.884 174.990 -0.134 0.000 1.306 81 C CA -1.165 57.804 59.018 -0.083 0.000 1.426 81 C CB 1.694 29.381 27.740 -0.089 0.000 1.800 81 C HN 0.272 nan 8.230 nan 0.000 0.470 82 K N 1.781 122.088 120.400 -0.154 0.000 2.172 82 K HA 0.723 5.041 4.320 -0.003 0.000 0.276 82 K C -0.191 176.213 176.600 -0.326 0.000 1.013 82 K CA 0.178 56.337 56.287 -0.212 0.000 0.913 82 K CB 1.768 34.183 32.500 -0.141 0.000 1.055 82 K HN 0.884 nan 8.250 nan 0.000 0.461 83 S N 1.630 116.992 115.700 -0.563 0.000 2.568 83 S HA 0.649 5.117 4.470 -0.003 0.000 0.293 83 S C -1.362 172.883 174.600 -0.591 0.000 1.089 83 S CA -0.756 57.015 58.200 -0.715 0.000 0.945 83 S CB 1.615 64.111 63.200 -1.173 0.000 1.077 83 S HN 0.401 nan 8.310 nan 0.000 0.485 84 L N 2.707 123.685 121.223 -0.409 0.000 2.476 84 L HA 0.651 4.989 4.340 -0.003 0.000 0.269 84 L C -1.505 175.182 176.870 -0.304 0.000 0.965 84 L CA -0.415 54.289 54.840 -0.225 0.000 0.845 84 L CB 1.558 43.517 42.059 -0.166 0.000 1.259 84 L HN 0.460 nan 8.230 nan 0.000 0.403 85 V N 5.065 124.813 119.914 -0.277 0.000 2.439 85 V HA 0.573 4.692 4.120 -0.003 0.000 0.282 85 V C -0.031 175.846 176.094 -0.362 0.000 1.039 85 V CA -0.597 61.412 62.300 -0.484 0.000 0.913 85 V CB 1.506 32.904 31.823 -0.709 0.000 0.983 85 V HN 0.733 nan 8.190 nan 0.000 0.460 86 K N 2.853 123.024 120.400 -0.381 0.000 2.385 86 K HA 0.438 4.756 4.320 -0.003 0.000 0.248 86 K C -1.410 175.006 176.600 -0.307 0.000 0.955 86 K CA -0.674 55.450 56.287 -0.272 0.000 0.816 86 K CB 2.261 34.682 32.500 -0.131 0.000 1.250 86 K HN 0.564 nan 8.250 nan 0.000 0.434 87 W N 2.582 123.873 121.300 -0.016 0.000 2.605 87 W HA 0.043 4.701 4.660 -0.003 0.000 0.327 87 W C 1.412 177.928 176.519 -0.004 0.000 1.332 87 W CA 0.111 57.460 57.345 0.008 0.000 1.403 87 W CB 0.327 29.818 29.460 0.052 0.000 1.452 87 W HN 0.801 nan 8.180 nan 0.000 0.503 88 E N 2.321 122.644 120.200 0.206 0.000 2.072 88 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 88 E C 0.790 177.488 176.600 0.164 0.000 0.985 88 E CA 1.462 57.940 56.400 0.131 0.000 0.801 88 E CB 0.314 30.058 29.700 0.074 0.000 0.750 88 E HN 0.403 nan 8.360 nan 0.000 0.452 89 S N -1.962 113.877 115.700 0.231 0.000 2.688 89 S HA 0.137 4.605 4.470 -0.003 0.000 0.275 89 S C 0.585 175.273 174.600 0.146 0.000 1.175 89 S CA -0.482 57.813 58.200 0.158 0.000 0.818 89 S CB 1.097 64.362 63.200 0.109 0.000 1.157 89 S HN 0.175 nan 8.310 nan 0.000 0.482 90 E N 0.637 120.844 120.200 0.012 0.000 2.097 90 E HA -0.175 4.174 4.350 -0.003 0.000 0.196 90 E C 0.470 177.008 176.600 -0.103 0.000 1.000 90 E CA 1.565 57.881 56.400 -0.139 0.000 0.804 90 E CB -0.150 29.485 29.700 -0.109 0.000 0.740 90 E HN 0.569 nan 8.360 nan 0.000 0.454 91 N N 0.202 118.957 118.700 0.092 0.000 2.234 91 N HA 0.078 4.816 4.740 -0.003 0.000 0.227 91 N C -0.856 174.930 175.510 0.460 0.000 1.151 91 N CA 0.121 53.296 53.050 0.208 0.000 0.865 91 N CB 1.073 39.600 38.487 0.067 0.000 1.066 91 N HN 0.008 nan 8.380 nan 0.000 0.515 92 K N 1.579 122.294 120.400 0.526 0.000 2.565 92 K HA 0.304 4.622 4.320 -0.003 0.000 0.249 92 K C -0.869 175.984 176.600 0.421 0.000 0.958 92 K CA -0.474 56.082 56.287 0.448 0.000 0.806 92 K CB 1.388 34.036 32.500 0.247 0.000 1.194 92 K HN -0.013 nan 8.250 nan 0.000 0.434 93 M N 2.649 122.348 119.600 0.166 0.000 2.423 93 M HA 0.606 5.085 4.480 -0.003 0.000 0.335 93 M C -0.747 175.406 176.300 -0.245 0.000 1.177 93 M CA -0.904 54.262 55.300 -0.224 0.000 1.038 93 M CB 1.763 33.952 32.600 -0.684 0.000 1.641 93 M HN 0.210 nan 8.290 nan 0.000 0.455 94 V N 0.434 120.132 119.914 -0.359 0.000 2.588 94 V HA 0.665 4.783 4.120 -0.003 0.000 0.304 94 V C -1.131 174.582 176.094 -0.634 0.000 1.042 94 V CA -0.742 61.313 62.300 -0.407 0.000 0.877 94 V CB 1.080 32.764 31.823 -0.232 0.000 0.996 94 V HN 1.124 nan 8.190 nan 0.000 0.425 95 C N 5.174 123.916 119.300 -0.931 0.000 2.281 95 C HA 0.685 5.143 4.460 -0.003 0.000 0.323 95 C C -0.101 174.473 174.990 -0.693 0.000 1.270 95 C CA -0.097 58.279 59.018 -1.070 0.000 1.559 95 C CB 0.264 26.740 27.740 -2.107 0.000 2.239 95 C HN 1.003 nan 8.230 nan 0.000 0.488 96 E N 4.028 123.949 120.200 -0.465 0.000 2.216 96 E HA 0.356 4.705 4.350 -0.003 0.000 0.279 96 E C -0.621 175.796 176.600 -0.304 0.000 0.997 96 E CA -0.039 56.174 56.400 -0.313 0.000 0.817 96 E CB 1.581 31.145 29.700 -0.227 0.000 1.096 96 E HN 0.731 nan 8.360 nan 0.000 0.393 97 Q N 1.423 121.087 119.800 -0.227 0.000 2.342 97 Q HA 0.455 4.793 4.340 -0.003 0.000 0.267 97 Q C -0.455 175.461 176.000 -0.140 0.000 1.038 97 Q CA -0.639 55.048 55.803 -0.193 0.000 0.832 97 Q CB 2.785 31.444 28.738 -0.131 0.000 1.323 97 Q HN 0.199 nan 8.270 nan 0.000 0.448 98 K N 2.870 123.190 120.400 -0.134 0.000 2.426 98 K HA 0.382 4.700 4.320 -0.003 0.000 0.254 98 K C -1.088 175.463 176.600 -0.081 0.000 0.936 98 K CA -0.551 55.678 56.287 -0.096 0.000 0.801 98 K CB 1.093 33.537 32.500 -0.092 0.000 1.139 98 K HN 0.576 nan 8.250 nan 0.000 0.424 99 L N 5.276 126.463 121.223 -0.060 0.000 2.485 99 L HA 0.002 4.340 4.340 -0.003 0.000 0.275 99 L C 1.471 178.315 176.870 -0.045 0.000 1.207 99 L CA -0.057 54.755 54.840 -0.048 0.000 0.855 99 L CB 0.410 42.448 42.059 -0.036 0.000 1.114 99 L HN 0.741 nan 8.230 nan 0.000 0.485 100 L N 2.274 123.474 121.223 -0.039 0.000 2.179 100 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 100 L C 0.989 177.844 176.870 -0.025 0.000 1.096 100 L CA 0.977 55.798 54.840 -0.032 0.000 0.779 100 L CB -0.562 41.481 42.059 -0.026 0.000 0.922 100 L HN 0.734 nan 8.230 nan 0.000 0.443 101 K N 0.096 120.482 120.400 -0.022 0.000 2.523 101 K HA 0.615 4.933 4.320 -0.003 0.000 0.257 101 K C 0.030 176.619 176.600 -0.018 0.000 0.932 101 K CA -0.063 56.213 56.287 -0.018 0.000 0.812 101 K CB 1.204 33.696 32.500 -0.013 0.000 1.326 101 K HN 0.244 nan 8.250 nan 0.000 0.433 102 G N 0.601 109.391 108.800 -0.017 0.000 2.681 102 G HA2 0.022 3.980 3.960 -0.003 0.000 0.220 102 G HA3 0.022 3.980 3.960 -0.003 0.000 0.220 102 G C -0.611 174.278 174.900 -0.019 0.000 1.353 102 G CA 0.158 45.248 45.100 -0.017 0.000 0.872 102 G HN 1.247 nan 8.290 nan 0.000 0.557 103 E N -0.991 119.198 120.200 -0.019 0.000 2.369 103 E HA 0.765 5.113 4.350 -0.003 0.000 0.270 103 E C 0.323 176.910 176.600 -0.020 0.000 0.909 103 E CA -0.310 56.077 56.400 -0.020 0.000 0.775 103 E CB 2.089 31.778 29.700 -0.018 0.000 1.270 103 E HN 1.674 nan 8.360 nan 0.000 0.445 104 G N 0.705 109.491 108.800 -0.022 0.000 2.441 104 G HA2 0.439 4.397 3.960 -0.003 0.000 0.294 104 G HA3 0.439 4.397 3.960 -0.003 0.000 0.294 104 G C -2.837 172.049 174.900 -0.023 0.000 1.393 104 G CA -0.969 44.118 45.100 -0.022 0.000 0.796 104 G HN 0.358 nan 8.290 nan 0.000 0.494 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C -0.317 176.969 177.300 -0.025 0.000 1.208 105 P CA -0.139 62.948 63.100 -0.022 0.000 0.777 105 P CB 0.557 32.245 31.700 -0.020 0.000 0.875 106 K N 1.605 121.989 120.400 -0.027 0.000 2.379 106 K HA 0.279 4.597 4.320 -0.003 0.000 0.284 106 K C -0.237 176.344 176.600 -0.031 0.000 1.044 106 K CA -0.137 56.129 56.287 -0.034 0.000 0.974 106 K CB 0.036 32.514 32.500 -0.037 0.000 0.962 106 K HN 0.593 nan 8.250 nan 0.000 0.474 107 T N 0.190 114.723 114.554 -0.036 0.000 2.908 107 T HA 0.668 5.016 4.350 -0.003 0.000 0.290 107 T C -0.564 174.109 174.700 -0.046 0.000 1.034 107 T CA -0.846 61.242 62.100 -0.020 0.000 1.010 107 T CB 1.663 70.532 68.868 0.002 0.000 1.068 107 T HN 0.593 nan 8.240 nan 0.000 0.481 108 S N 0.377 116.064 115.700 -0.021 0.000 2.643 108 S HA 0.827 5.295 4.470 -0.003 0.000 0.270 108 S C -1.718 172.911 174.600 0.047 0.000 1.166 108 S CA -1.195 56.950 58.200 -0.091 0.000 0.815 108 S CB 1.441 64.559 63.200 -0.137 0.000 1.139 108 S HN 1.294 nan 8.310 nan 0.000 0.472 109 W N 0.123 121.369 121.300 -0.090 0.000 3.075 109 W HA 0.748 5.406 4.660 -0.004 0.000 0.334 109 W C -1.433 175.025 176.519 -0.101 0.000 1.243 109 W CA -0.510 56.788 57.345 -0.078 0.000 1.170 109 W CB 0.769 30.182 29.460 -0.078 0.000 1.452 109 W HN 1.147 nan 8.180 nan 0.000 0.572 110 T N -0.604 114.158 114.554 0.348 0.000 2.883 110 T HA 0.792 5.140 4.350 -0.003 0.000 0.301 110 T C -1.517 173.359 174.700 0.293 0.000 1.158 110 T CA -0.854 61.366 62.100 0.200 0.000 1.007 110 T CB 2.335 71.248 68.868 0.075 0.000 1.186 110 T HN 0.533 nan 8.240 nan 0.000 0.499 111 L N 1.072 122.424 121.223 0.215 0.000 2.436 111 L HA 0.693 5.032 4.340 -0.003 0.000 0.268 111 L C -0.623 176.447 176.870 0.334 0.000 0.974 111 L CA -0.676 54.290 54.840 0.210 0.000 0.826 111 L CB 2.289 44.417 42.059 0.116 0.000 1.291 111 L HN 0.879 nan 8.230 nan 0.000 0.406 112 E N 3.500 123.889 120.200 0.314 0.000 2.275 112 E HA 0.460 4.808 4.350 -0.003 0.000 0.270 112 E C -1.605 175.061 176.600 0.111 0.000 0.882 112 E CA -0.673 55.899 56.400 0.287 0.000 0.758 112 E CB 1.986 31.787 29.700 0.168 0.000 1.195 112 E HN 0.508 nan 8.360 nan 0.000 0.419 113 L N 4.458 125.650 121.223 -0.052 0.000 2.278 113 L HA 0.296 4.634 4.340 -0.003 0.000 0.287 113 L C 0.509 177.346 176.870 -0.054 0.000 1.072 113 L CA -0.335 54.384 54.840 -0.202 0.000 0.819 113 L CB 0.880 42.676 42.059 -0.438 0.000 1.176 113 L HN 0.649 nan 8.230 nan 0.000 0.435 114 T N -1.278 113.270 114.554 -0.011 0.000 2.874 114 T HA 0.120 4.468 4.350 -0.003 0.000 0.281 114 T C 0.840 175.552 174.700 0.020 0.000 0.994 114 T CA -0.756 61.355 62.100 0.018 0.000 1.015 114 T CB 1.208 70.096 68.868 0.033 0.000 1.028 114 T HN 0.422 nan 8.240 nan 0.000 0.523 115 N N 0.583 119.296 118.700 0.021 0.000 2.520 115 N HA -0.077 4.661 4.740 -0.003 0.000 0.185 115 N C 1.008 176.533 175.510 0.026 0.000 1.068 115 N CA 0.790 53.851 53.050 0.019 0.000 0.911 115 N CB -0.269 38.227 38.487 0.016 0.000 0.961 115 N HN 0.770 nan 8.380 nan 0.000 0.446 116 D N -1.922 118.500 120.400 0.037 0.000 2.340 116 D HA 0.164 4.802 4.640 -0.003 0.000 0.220 116 D C 1.229 177.567 176.300 0.063 0.000 1.039 116 D CA 0.535 54.561 54.000 0.044 0.000 0.866 116 D CB -0.462 40.366 40.800 0.045 0.000 0.913 116 D HN 0.134 nan 8.370 nan 0.000 0.523 117 G N -0.197 108.648 108.800 0.075 0.000 2.175 117 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.244 117 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.244 117 G C 0.045 175.078 174.900 0.222 0.000 0.982 117 G CA 0.110 45.279 45.100 0.114 0.000 0.641 117 G HN 0.462 nan 8.290 nan 0.000 0.527 118 E N -0.989 119.325 120.200 0.191 0.000 2.267 118 E HA 0.742 5.090 4.350 -0.003 0.000 0.258 118 E C -0.589 176.073 176.600 0.105 0.000 1.074 118 E CA -0.947 55.603 56.400 0.250 0.000 0.915 118 E CB 1.669 31.468 29.700 0.165 0.000 1.186 118 E HN 0.254 nan 8.360 nan 0.000 0.439 119 L N 1.478 122.699 121.223 -0.003 0.000 2.381 119 L HA 0.446 4.784 4.340 -0.003 0.000 0.274 119 L C -1.496 175.380 176.870 0.010 0.000 0.988 119 L CA -0.171 54.528 54.840 -0.237 0.000 0.824 119 L CB 1.195 42.684 42.059 -0.950 0.000 1.263 119 L HN 0.435 nan 8.230 nan 0.000 0.410 120 I N 4.457 125.049 120.570 0.036 0.000 2.321 120 I HA 0.401 4.569 4.170 -0.003 0.000 0.291 120 I C -0.119 176.062 176.117 0.107 0.000 0.998 120 I CA -0.432 60.920 61.300 0.085 0.000 1.227 120 I CB 1.563 39.604 38.000 0.069 0.000 1.368 120 I HN 0.627 nan 8.210 nan 0.000 0.466 121 E N 5.570 125.858 120.200 0.147 0.000 2.179 121 E HA 0.461 4.809 4.350 -0.003 0.000 0.275 121 E C -0.979 175.691 176.600 0.118 0.000 0.945 121 E CA -0.459 56.019 56.400 0.131 0.000 0.792 121 E CB 1.856 31.651 29.700 0.159 0.000 1.125 121 E HN 0.679 nan 8.360 nan 0.000 0.397 122 T N 1.364 115.995 114.554 0.129 0.000 2.908 122 T HA 0.674 5.022 4.350 -0.003 0.000 0.290 122 T C -0.181 174.614 174.700 0.158 0.000 1.034 122 T CA -0.876 61.296 62.100 0.119 0.000 1.010 122 T CB 1.238 70.163 68.868 0.095 0.000 1.068 122 T HN 0.429 nan 8.240 nan 0.000 0.481 123 M N 2.521 122.206 119.600 0.142 0.000 2.395 123 M HA 0.508 4.986 4.480 -0.003 0.000 0.307 123 M C -0.427 175.943 176.300 0.116 0.000 1.091 123 M CA -0.724 54.673 55.300 0.162 0.000 0.919 123 M CB 2.755 35.457 32.600 0.170 0.000 1.662 123 M HN 1.007 nan 8.290 nan 0.000 0.440 124 T N -0.170 114.439 114.554 0.092 0.000 2.887 124 T HA 0.925 5.273 4.350 -0.003 0.000 0.288 124 T C -0.944 173.776 174.700 0.034 0.000 1.021 124 T CA -0.867 61.263 62.100 0.050 0.000 1.000 124 T CB 2.083 70.966 68.868 0.025 0.000 1.034 124 T HN 0.797 nan 8.240 nan 0.000 0.467 125 A N 2.760 125.590 122.820 0.017 0.000 2.446 125 A HA 0.691 5.009 4.320 -0.003 0.000 0.282 125 A C 0.175 177.755 177.584 -0.006 0.000 1.102 125 A CA -0.553 51.485 52.037 0.001 0.000 0.737 125 A CB 0.295 19.292 19.000 -0.004 0.000 1.212 125 A HN 0.944 nan 8.150 nan 0.000 0.434 126 D N 1.217 121.610 120.400 -0.012 0.000 3.927 126 D HA -0.251 4.388 4.640 -0.003 0.000 0.142 126 D C 0.791 177.086 176.300 -0.009 0.000 0.830 126 D CA 2.321 56.312 54.000 -0.014 0.000 1.091 126 D CB -0.496 40.295 40.800 -0.015 0.000 0.495 126 D HN 0.752 nan 8.370 nan 0.000 0.489 127 D N 0.878 121.274 120.400 -0.007 0.000 2.333 127 D HA 0.038 4.676 4.640 -0.003 0.000 0.208 127 D C 0.838 177.139 176.300 0.002 0.000 0.984 127 D CA 0.209 54.207 54.000 -0.004 0.000 0.873 127 D CB -0.048 40.749 40.800 -0.005 0.000 0.935 127 D HN 0.213 nan 8.370 nan 0.000 0.521 128 V N 1.385 121.300 119.914 0.002 0.000 2.509 128 V HA 0.276 4.395 4.120 -0.003 0.000 0.284 128 V C 0.127 176.234 176.094 0.021 0.000 1.047 128 V CA -0.679 61.626 62.300 0.008 0.000 0.952 128 V CB 1.955 33.778 31.823 -0.000 0.000 0.988 128 V HN -0.060 nan 8.190 nan 0.000 0.469 129 V N 4.196 124.128 119.914 0.030 0.000 2.540 129 V HA 0.389 4.507 4.120 -0.003 0.000 0.302 129 V C -0.199 175.933 176.094 0.063 0.000 1.035 129 V CA -0.603 61.725 62.300 0.046 0.000 0.873 129 V CB 1.828 33.675 31.823 0.039 0.000 0.992 129 V HN 1.023 nan 8.190 nan 0.000 0.428 130 C N 4.281 123.637 119.300 0.093 0.000 2.329 130 C HA 0.815 5.273 4.460 -0.003 0.000 0.329 130 C C 0.404 175.448 174.990 0.090 0.000 1.275 130 C CA 0.110 59.201 59.018 0.121 0.000 1.726 130 C CB 0.424 28.300 27.740 0.226 0.000 2.291 130 C HN 0.971 nan 8.230 nan 0.000 0.514 131 T N 5.772 120.362 114.554 0.059 0.000 2.812 131 T HA 0.478 4.826 4.350 -0.003 0.000 0.282 131 T C -0.920 173.774 174.700 -0.010 0.000 0.990 131 T CA -0.478 61.644 62.100 0.035 0.000 0.960 131 T CB 1.091 69.975 68.868 0.027 0.000 0.948 131 T HN 0.738 nan 8.240 nan 0.000 0.438 132 K N 1.879 122.267 120.400 -0.020 0.000 2.371 132 K HA 0.777 5.095 4.320 -0.003 0.000 0.251 132 K C -1.253 175.249 176.600 -0.164 0.000 0.934 132 K CA -0.887 55.307 56.287 -0.154 0.000 0.798 132 K CB 2.534 34.932 32.500 -0.170 0.000 1.204 132 K HN 0.286 nan 8.250 nan 0.000 0.427 133 V N 3.182 122.888 119.914 -0.346 0.000 2.735 133 V HA 0.577 4.695 4.120 -0.003 0.000 0.310 133 V C -1.067 174.790 176.094 -0.395 0.000 1.061 133 V CA -0.844 61.340 62.300 -0.193 0.000 0.913 133 V CB 1.093 32.868 31.823 -0.079 0.000 1.005 133 V HN 0.578 nan 8.190 nan 0.000 0.428 134 F N 2.224 122.194 119.950 0.034 0.000 2.603 134 F HA 0.816 5.341 4.527 -0.003 0.000 0.317 134 F C -0.127 175.863 175.800 0.316 0.000 1.066 134 F CA -1.004 57.091 58.000 0.158 0.000 0.941 134 F CB 2.155 41.265 39.000 0.184 0.000 1.291 134 F HN 0.334 nan 8.300 nan 0.000 0.472 135 V N 1.899 122.152 119.914 0.565 0.000 2.962 135 V HA 0.570 4.688 4.120 -0.003 0.000 0.313 135 V C -0.556 175.704 176.094 0.277 0.000 1.099 135 V CA -0.969 61.598 62.300 0.446 0.000 0.971 135 V CB 2.195 34.143 31.823 0.208 0.000 1.028 135 V HN 0.706 nan 8.190 nan 0.000 0.430 136 R N 3.173 123.588 120.500 -0.141 0.000 2.679 136 R HA 0.221 4.559 4.340 -0.003 0.000 0.268 136 R C 0.241 176.456 176.300 -0.141 0.000 1.044 136 R CA -0.091 55.766 56.100 -0.405 0.000 1.105 136 R CB 0.501 30.430 30.300 -0.617 0.000 0.989 136 R HN 0.728 nan 8.270 nan 0.000 0.447 137 E N 0.000 120.130 120.200 -0.116 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 137 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440