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 1m63_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 V N -1.018 118.916 119.914 0.032 0.000 2.947 2 V HA 0.500 4.619 4.120 -0.000 0.000 0.381 2 V C -0.685 175.422 176.094 0.022 0.000 1.376 2 V CA -0.624 61.689 62.300 0.023 0.000 1.292 2 V CB -0.241 31.593 31.823 0.019 0.000 1.295 2 V HN 0.405 nan 8.190 nan 0.000 0.617 3 N N 4.606 123.319 118.700 0.023 0.000 2.475 3 N HA 0.258 4.998 4.740 -0.000 0.000 0.267 3 N C -2.380 173.125 175.510 -0.009 0.000 1.169 3 N CA -0.630 52.426 53.050 0.009 0.000 0.947 3 N CB 1.560 40.049 38.487 0.003 0.000 1.061 3 N HN 0.409 nan 8.380 nan 0.000 0.466 4 P HA 0.061 nan 4.420 nan 0.000 0.267 4 P C -0.672 176.629 177.300 0.001 0.000 1.205 4 P CA 0.070 63.173 63.100 0.005 0.000 0.765 4 P CB 0.661 32.370 31.700 0.015 0.000 0.828 5 T N 2.280 116.848 114.554 0.023 0.000 2.823 5 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 5 T C 0.190 174.943 174.700 0.089 0.000 0.998 5 T CA -0.507 61.620 62.100 0.046 0.000 0.994 5 T CB 1.422 70.313 68.868 0.039 0.000 0.960 5 T HN 0.379 nan 8.240 nan 0.000 0.448 6 V N 0.385 120.378 119.914 0.131 0.000 3.074 6 V HA 0.979 5.099 4.120 -0.000 0.000 0.314 6 V C -1.098 175.104 176.094 0.181 0.000 1.117 6 V CA -1.475 60.881 62.300 0.094 0.000 1.014 6 V CB 1.606 33.462 31.823 0.055 0.000 1.057 6 V HN 0.829 nan 8.190 nan 0.000 0.438 7 F N -0.670 119.352 119.950 0.121 0.000 2.611 7 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 7 F C -1.156 174.861 175.800 0.362 0.000 1.061 7 F CA -2.029 56.027 58.000 0.093 0.000 0.954 7 F CB 1.867 40.896 39.000 0.049 0.000 1.301 7 F HN 0.506 nan 8.300 nan 0.000 0.482 8 F N 0.830 120.986 119.950 0.343 0.000 2.659 8 F HA 0.258 4.785 4.527 -0.000 0.000 0.342 8 F C -1.172 174.776 175.800 0.247 0.000 1.168 8 F CA -0.898 57.284 58.000 0.304 0.000 1.003 8 F CB 1.621 40.844 39.000 0.371 0.000 1.267 8 F HN 0.537 nan 8.300 nan 0.000 0.463 9 D N 5.189 125.824 120.400 0.392 0.000 2.411 9 D HA 0.237 4.877 4.640 -0.000 0.000 0.225 9 D C 0.018 176.406 176.300 0.147 0.000 1.156 9 D CA -0.183 53.948 54.000 0.217 0.000 0.874 9 D CB 0.870 41.778 40.800 0.179 0.000 1.034 9 D HN 0.116 nan 8.370 nan 0.000 0.502 10 I N 1.967 122.612 120.570 0.124 0.000 2.588 10 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 10 I C 0.573 176.701 176.117 0.018 0.000 1.119 10 I CA -0.561 60.783 61.300 0.073 0.000 1.419 10 I CB 0.141 38.160 38.000 0.030 0.000 1.394 10 I HN 0.287 nan 8.210 nan 0.000 0.562 11 A N 6.672 129.493 122.820 0.002 0.000 2.353 11 A HA 0.613 4.933 4.320 -0.000 0.000 0.299 11 A C -0.755 176.787 177.584 -0.071 0.000 1.089 11 A CA -0.521 51.502 52.037 -0.025 0.000 0.736 11 A CB 1.260 20.262 19.000 0.004 0.000 1.195 11 A HN 0.394 nan 8.150 nan 0.000 0.447 12 V N 3.726 123.564 119.914 -0.126 0.000 2.368 12 V HA 0.273 4.393 4.120 -0.000 0.000 0.266 12 V C 0.686 176.721 176.094 -0.098 0.000 1.045 12 V CA 0.267 62.446 62.300 -0.201 0.000 0.899 12 V CB 0.266 31.866 31.823 -0.371 0.000 1.006 12 V HN 1.081 nan 8.190 nan 0.000 0.470 13 D N 4.235 124.597 120.400 -0.062 0.000 2.527 13 D HA -0.245 4.395 4.640 -0.000 0.000 0.160 13 D C 1.247 177.540 176.300 -0.011 0.000 1.646 13 D CA 2.436 56.424 54.000 -0.021 0.000 1.652 13 D CB -0.876 39.922 40.800 -0.003 0.000 1.337 13 D HN 0.933 nan 8.370 nan 0.000 0.432 14 G N 0.031 108.822 108.800 -0.015 0.000 4.062 14 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.171 14 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.171 14 G C -0.295 174.602 174.900 -0.005 0.000 0.858 14 G CA 0.400 45.497 45.100 -0.005 0.000 0.924 14 G HN 0.401 nan 8.290 nan 0.000 0.359 15 E N 2.858 123.052 120.200 -0.010 0.000 2.316 15 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 15 E C -2.426 174.165 176.600 -0.015 0.000 1.029 15 E CA -1.766 54.629 56.400 -0.007 0.000 0.871 15 E CB 1.218 30.916 29.700 -0.002 0.000 1.022 15 E HN 0.190 nan 8.360 nan 0.000 0.418 16 P HA -0.071 nan 4.420 nan 0.000 0.266 16 P C -0.339 176.954 177.300 -0.011 0.000 1.195 16 P CA -0.120 62.977 63.100 -0.004 0.000 0.768 16 P CB 1.018 32.719 31.700 0.003 0.000 0.838 17 L N 1.715 122.929 121.223 -0.015 0.000 2.717 17 L HA 0.478 4.818 4.340 -0.000 0.000 0.239 17 L C 0.766 177.632 176.870 -0.007 0.000 1.086 17 L CA 1.239 56.068 54.840 -0.018 0.000 0.897 17 L CB 0.051 42.081 42.059 -0.048 0.000 1.214 17 L HN 0.819 nan 8.230 nan 0.000 0.508 18 G N 0.033 108.833 108.800 0.000 0.000 2.340 18 G HA2 0.106 4.066 3.960 -0.000 0.000 0.527 18 G HA3 0.106 4.066 3.960 -0.000 0.000 0.527 18 G C -1.208 173.702 174.900 0.016 0.000 1.381 18 G CA -0.519 44.580 45.100 -0.002 0.000 1.001 18 G HN 0.376 nan 8.290 nan 0.000 0.626 19 R N -1.159 119.339 120.500 -0.004 0.000 2.598 19 R HA 0.833 5.173 4.340 -0.000 0.000 0.279 19 R C -0.842 175.438 176.300 -0.032 0.000 0.984 19 R CA -0.919 55.190 56.100 0.016 0.000 0.999 19 R CB 2.011 32.291 30.300 -0.034 0.000 1.114 19 R HN 0.569 nan 8.270 nan 0.000 0.493 20 V N 1.742 121.622 119.914 -0.056 0.000 2.444 20 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 20 V C -0.454 175.349 176.094 -0.485 0.000 1.022 20 V CA -0.847 61.282 62.300 -0.285 0.000 0.850 20 V CB 1.792 33.387 31.823 -0.380 0.000 0.992 20 V HN 0.891 nan 8.190 nan 0.000 0.426 21 S N 4.797 120.256 115.700 -0.401 0.000 2.525 21 S HA 0.701 5.171 4.470 -0.000 0.000 0.278 21 S C -0.690 173.647 174.600 -0.438 0.000 1.234 21 S CA -0.227 57.797 58.200 -0.293 0.000 1.058 21 S CB 0.497 63.625 63.200 -0.120 0.000 0.983 21 S HN 0.514 nan 8.310 nan 0.000 0.495 22 F N 1.501 121.416 119.950 -0.058 0.000 2.445 22 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 22 F C 0.541 176.228 175.800 -0.188 0.000 1.125 22 F CA -0.685 57.221 58.000 -0.155 0.000 0.983 22 F CB 1.106 39.993 39.000 -0.188 0.000 1.198 22 F HN 0.518 nan 8.300 nan 0.000 0.436 23 E N 5.352 125.503 120.200 -0.081 0.000 2.180 23 E HA 0.321 4.671 4.350 -0.000 0.000 0.283 23 E C -0.921 175.348 176.600 -0.552 0.000 1.061 23 E CA -0.323 55.916 56.400 -0.268 0.000 0.861 23 E CB 0.788 30.302 29.700 -0.311 0.000 1.056 23 E HN 0.627 nan 8.360 nan 0.000 0.407 24 L N 4.494 125.477 121.223 -0.400 0.000 2.379 24 L HA 0.315 4.655 4.340 -0.000 0.000 0.269 24 L C -0.203 176.385 176.870 -0.470 0.000 1.084 24 L CA -0.702 53.911 54.840 -0.377 0.000 0.802 24 L CB 0.786 42.816 42.059 -0.049 0.000 1.175 24 L HN 0.617 nan 8.230 nan 0.000 0.448 25 F N 1.002 120.975 119.950 0.038 0.000 2.344 25 F HA 0.283 4.810 4.527 -0.000 0.000 0.344 25 F C 1.121 176.944 175.800 0.039 0.000 1.140 25 F CA -0.490 57.526 58.000 0.027 0.000 1.256 25 F CB 0.798 39.800 39.000 0.004 0.000 1.573 25 F HN 0.593 nan 8.300 nan 0.000 0.547 26 A N 0.808 123.719 122.820 0.153 0.000 2.066 26 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 26 A C 2.196 179.839 177.584 0.098 0.000 1.157 26 A CA 1.590 53.688 52.037 0.101 0.000 0.670 26 A CB -0.373 18.663 19.000 0.060 0.000 0.804 26 A HN 0.666 nan 8.150 nan 0.000 0.453 27 D N -0.251 120.227 120.400 0.129 0.000 2.123 27 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 27 D C 1.406 177.748 176.300 0.069 0.000 0.976 27 D CA 1.055 55.111 54.000 0.093 0.000 0.831 27 D CB -0.239 40.623 40.800 0.102 0.000 0.974 27 D HN 0.238 nan 8.370 nan 0.000 0.469 28 K N 0.462 120.917 120.400 0.091 0.000 2.141 28 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 28 K C 0.830 177.458 176.600 0.048 0.000 1.045 28 K CA 0.481 56.790 56.287 0.036 0.000 0.971 28 K CB 0.664 33.148 32.500 -0.026 0.000 0.795 28 K HN 0.244 nan 8.250 nan 0.000 0.459 29 V N 0.949 120.921 119.914 0.098 0.000 2.340 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.277 29 V C -2.086 174.052 176.094 0.075 0.000 1.017 29 V CA -1.643 60.706 62.300 0.082 0.000 0.820 29 V CB 1.653 33.548 31.823 0.120 0.000 1.028 29 V HN -0.095 nan 8.190 nan 0.000 0.436 30 P HA -0.078 nan 4.420 nan 0.000 0.214 30 P C 1.316 178.621 177.300 0.008 0.000 1.162 30 P CA 1.402 64.517 63.100 0.025 0.000 0.874 30 P CB 0.604 32.310 31.700 0.010 0.000 0.784 31 K N -0.504 119.882 120.400 -0.023 0.000 2.057 31 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 31 K C 2.242 178.783 176.600 -0.098 0.000 1.050 31 K CA 1.823 58.072 56.287 -0.063 0.000 0.935 31 K CB -0.781 31.588 32.500 -0.218 0.000 0.715 31 K HN 0.124 nan 8.250 nan 0.000 0.439 32 T N 1.019 115.534 114.554 -0.066 0.000 2.867 32 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 32 T C 1.952 176.530 174.700 -0.204 0.000 1.057 32 T CA 1.188 63.238 62.100 -0.083 0.000 1.136 32 T CB -0.129 68.771 68.868 0.054 0.000 0.874 32 T HN 0.287 nan 8.240 nan 0.000 0.466 33 A N 1.512 124.301 122.820 -0.051 0.000 1.897 33 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 33 A C 2.215 179.820 177.584 0.034 0.000 1.181 33 A CA 1.530 53.587 52.037 0.035 0.000 0.620 33 A CB -0.482 18.572 19.000 0.090 0.000 0.821 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 E N 0.513 120.710 120.200 -0.005 0.000 2.204 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 34 E C 1.656 178.207 176.600 -0.082 0.000 0.989 34 E CA 1.360 57.742 56.400 -0.029 0.000 0.824 34 E CB -0.424 29.259 29.700 -0.027 0.000 0.756 34 E HN 0.643 nan 8.360 nan 0.000 0.477 35 N N -1.404 117.231 118.700 -0.107 0.000 2.459 35 N HA -0.074 4.665 4.740 -0.000 0.000 0.181 35 N C 1.085 176.612 175.510 0.028 0.000 1.046 35 N CA 0.706 53.675 53.050 -0.135 0.000 0.904 35 N CB -0.110 38.264 38.487 -0.189 0.000 0.964 35 N HN 0.181 nan 8.380 nan 0.000 0.444 36 F N 0.461 120.346 119.950 -0.107 0.000 2.343 36 F HA 0.327 4.854 4.527 -0.000 0.000 0.286 36 F C 2.327 178.149 175.800 0.036 0.000 1.057 36 F CA 0.394 58.417 58.000 0.039 0.000 1.365 36 F CB -0.213 38.814 39.000 0.045 0.000 1.114 36 F HN -0.125 nan 8.300 nan 0.000 0.545 37 R N 0.397 120.979 120.500 0.137 0.000 2.120 37 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 37 R C 2.088 178.333 176.300 -0.093 0.000 1.123 37 R CA 1.250 57.360 56.100 0.016 0.000 0.975 37 R CB -0.463 29.858 30.300 0.036 0.000 0.866 37 R HN 0.376 nan 8.270 nan 0.000 0.446 38 A N 0.504 123.250 122.820 -0.123 0.000 1.929 38 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 38 A C 2.030 179.466 177.584 -0.247 0.000 1.176 38 A CA 0.789 52.716 52.037 -0.183 0.000 0.628 38 A CB -0.164 18.712 19.000 -0.206 0.000 0.816 38 A HN 0.299 nan 8.150 nan 0.000 0.444 39 L N -0.719 120.318 121.223 -0.311 0.000 2.509 39 L HA 0.049 4.388 4.340 -0.000 0.000 0.222 39 L C 2.203 178.780 176.870 -0.489 0.000 1.123 39 L CA 0.533 55.071 54.840 -0.503 0.000 0.856 39 L CB 0.046 41.622 42.059 -0.805 0.000 0.985 39 L HN 0.234 nan 8.230 nan 0.000 0.456 40 S N -1.083 114.451 115.700 -0.276 0.000 2.470 40 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 40 S C 1.923 176.437 174.600 -0.143 0.000 1.006 40 S CA 1.031 59.176 58.200 -0.090 0.000 0.934 40 S CB 0.152 63.269 63.200 -0.139 0.000 0.778 40 S HN 0.372 nan 8.310 nan 0.000 0.517 41 T N 0.204 114.655 114.554 -0.172 0.000 3.010 41 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 41 T C 1.412 176.014 174.700 -0.164 0.000 1.047 41 T CA 0.793 62.797 62.100 -0.160 0.000 1.140 41 T CB -0.059 68.725 68.868 -0.140 0.000 0.885 41 T HN 0.507 nan 8.240 nan 0.000 0.464 42 G N 2.901 111.575 108.800 -0.211 0.000 2.149 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 42 G C 0.324 175.059 174.900 -0.274 0.000 1.018 42 G CA 0.304 45.254 45.100 -0.250 0.000 0.728 42 G HN 0.685 nan 8.290 nan 0.000 0.508 43 E N -0.525 119.518 120.200 -0.262 0.000 2.382 43 E HA 0.266 4.616 4.350 -0.000 0.000 0.190 43 E C 1.146 177.552 176.600 -0.324 0.000 1.125 43 E CA -0.022 56.230 56.400 -0.247 0.000 0.929 43 E CB 0.140 29.729 29.700 -0.185 0.000 1.053 43 E HN 0.214 nan 8.360 nan 0.000 0.475 44 K N -0.296 119.808 120.400 -0.494 0.000 2.553 44 K HA 0.187 4.506 4.320 -0.000 0.000 0.205 44 K C 0.832 176.831 176.600 -1.002 0.000 1.168 44 K CA 0.378 56.236 56.287 -0.715 0.000 1.043 44 K CB 1.463 33.443 32.500 -0.867 0.000 0.967 44 K HN 0.318 nan 8.250 nan 0.000 0.585 45 G N 1.822 110.220 108.800 -0.669 0.000 2.659 45 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.212 45 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.212 45 G C -0.072 174.576 174.900 -0.420 0.000 1.226 45 G CA -0.009 44.805 45.100 -0.476 0.000 0.739 45 G HN 0.214 nan 8.290 nan 0.000 0.528 46 F N 1.574 121.344 119.950 -0.300 0.000 2.408 46 F HA 0.835 5.362 4.527 0.000 0.000 0.344 46 F C 0.672 176.126 175.800 -0.577 0.000 1.112 46 F CA -0.663 57.028 58.000 -0.515 0.000 1.096 46 F CB 1.518 40.141 39.000 -0.629 0.000 1.129 46 F HN 0.598 nan 8.300 nan 0.000 0.486 47 G N 1.571 110.083 108.800 -0.480 0.000 2.782 47 G HA2 0.271 4.231 3.960 -0.000 0.000 0.304 47 G HA3 0.271 4.231 3.960 -0.000 0.000 0.304 47 G C -1.101 173.727 174.900 -0.120 0.000 1.315 47 G CA -0.895 43.991 45.100 -0.357 0.000 0.791 47 G HN 0.679 nan 8.290 nan 0.000 0.519 48 Y N 0.027 120.364 120.300 0.062 0.000 2.502 48 Y HA 0.236 4.786 4.550 -0.000 0.000 0.295 48 Y C 1.509 177.389 175.900 -0.033 0.000 1.193 48 Y CA 0.064 58.209 58.100 0.075 0.000 1.295 48 Y CB 0.507 38.985 38.460 0.031 0.000 1.059 48 Y HN 0.087 nan 8.280 nan 0.000 0.514 49 K N 0.679 121.138 120.400 0.100 0.000 2.276 49 K HA 0.329 4.649 4.320 -0.000 0.000 0.285 49 K C 0.588 177.232 176.600 0.074 0.000 1.062 49 K CA 0.381 56.700 56.287 0.053 0.000 0.918 49 K CB 0.501 33.010 32.500 0.015 0.000 1.055 49 K HN 0.329 nan 8.250 nan 0.000 0.477 50 G N 2.442 111.292 108.800 0.082 0.000 2.291 50 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.271 50 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.271 50 G C -0.576 174.452 174.900 0.214 0.000 1.099 50 G CA 0.079 45.245 45.100 0.109 0.000 0.919 50 G HN 0.534 nan 8.290 nan 0.000 0.496 51 S N -1.256 114.572 115.700 0.213 0.000 2.532 51 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 51 S C 0.124 174.857 174.600 0.223 0.000 1.083 51 S CA -0.224 58.167 58.200 0.318 0.000 1.025 51 S CB 2.406 65.788 63.200 0.303 0.000 1.056 51 S HN 1.055 nan 8.310 nan 0.000 0.494 52 C N 2.463 121.957 119.300 0.325 0.000 2.366 52 C HA 0.689 5.149 4.460 -0.000 0.000 0.345 52 C C -0.679 174.409 174.990 0.163 0.000 1.209 52 C CA -0.805 58.369 59.018 0.260 0.000 2.050 52 C CB -0.591 27.337 27.740 0.313 0.000 2.359 52 C HN 0.822 nan 8.230 nan 0.000 0.527 53 F N 5.372 125.390 119.950 0.114 0.000 2.359 53 F HA 0.281 4.808 4.527 -0.000 0.000 0.355 53 F C 1.462 177.273 175.800 0.017 0.000 1.132 53 F CA -0.113 57.899 58.000 0.020 0.000 1.246 53 F CB 0.171 39.176 39.000 0.009 0.000 1.569 53 F HN 0.881 nan 8.300 nan 0.000 0.561 54 H N 0.657 119.803 119.070 0.126 0.000 2.293 54 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 54 H C 0.542 175.926 175.328 0.093 0.000 1.082 54 H CA 0.889 56.995 56.048 0.095 0.000 1.308 54 H CB -0.002 29.791 29.762 0.051 0.000 1.375 54 H HN 0.255 nan 8.280 nan 0.000 0.495 55 R N 0.824 121.188 120.500 -0.226 0.000 2.295 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.324 55 R C -1.171 175.104 176.300 -0.041 0.000 0.968 55 R CA -0.432 55.616 56.100 -0.086 0.000 0.837 55 R CB 1.511 31.744 30.300 -0.111 0.000 1.133 55 R HN 0.283 nan 8.270 nan 0.000 0.450 56 I N 5.480 126.068 120.570 0.030 0.000 2.497 56 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 56 I C -0.690 175.471 176.117 0.073 0.000 1.060 56 I CA -0.445 60.881 61.300 0.044 0.000 1.071 56 I CB 1.713 39.742 38.000 0.048 0.000 1.216 56 I HN 0.459 nan 8.210 nan 0.000 0.442 57 I N 7.846 128.474 120.570 0.096 0.000 2.406 57 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 57 I C -2.456 173.765 176.117 0.174 0.000 0.999 57 I CA -2.097 59.300 61.300 0.162 0.000 1.124 57 I CB 2.017 40.194 38.000 0.295 0.000 1.289 57 I HN 0.166 nan 8.210 nan 0.000 0.441 58 P HA 0.164 nan 4.420 nan 0.000 0.276 58 P C 0.645 178.035 177.300 0.150 0.000 1.230 58 P CA 0.353 63.525 63.100 0.120 0.000 0.776 58 P CB 0.836 32.582 31.700 0.077 0.000 0.888 59 G N 1.274 110.170 108.800 0.160 0.000 2.143 59 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 59 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 59 G C -0.027 175.060 174.900 0.312 0.000 0.991 59 G CA 0.068 45.276 45.100 0.180 0.000 0.689 59 G HN 0.495 nan 8.290 nan 0.000 0.522 60 F N -0.512 119.502 119.950 0.106 0.000 1.952 60 F HA 0.774 5.301 4.527 -0.000 0.000 0.219 60 F C 0.387 176.257 175.800 0.117 0.000 1.272 60 F CA 0.948 59.027 58.000 0.131 0.000 1.255 60 F CB 0.181 39.253 39.000 0.120 0.000 1.971 60 F HN 0.449 nan 8.300 nan 0.000 0.130 61 M N 0.486 119.995 119.600 -0.151 0.000 3.223 61 M HA 0.489 4.969 4.480 -0.000 0.000 0.282 61 M C -1.901 174.363 176.300 -0.059 0.000 1.346 61 M CA -0.815 54.378 55.300 -0.178 0.000 0.789 61 M CB 1.183 33.549 32.600 -0.390 0.000 1.724 61 M HN 0.275 nan 8.290 nan 0.000 0.447 62 C N 1.964 121.290 119.300 0.043 0.000 2.534 62 C HA 0.536 4.996 4.460 -0.000 0.000 0.309 62 C C -0.260 174.867 174.990 0.228 0.000 1.072 62 C CA -0.460 58.639 59.018 0.135 0.000 1.441 62 C CB 0.511 28.321 27.740 0.116 0.000 1.906 62 C HN 0.822 nan 8.230 nan 0.000 0.429 63 Q N 1.963 121.765 119.800 0.003 0.000 2.286 63 Q HA 0.590 4.930 4.340 -0.000 0.000 0.257 63 Q C 0.297 176.022 176.000 -0.459 0.000 0.941 63 Q CA 0.266 55.919 55.803 -0.250 0.000 0.912 63 Q CB 1.031 29.541 28.738 -0.380 0.000 1.192 63 Q HN 0.918 nan 8.270 nan 0.000 0.410 64 G N 0.573 108.847 108.800 -0.876 0.000 2.782 64 G HA2 0.540 4.500 3.960 -0.000 0.000 0.304 64 G HA3 0.540 4.500 3.960 -0.000 0.000 0.304 64 G C -0.115 174.232 174.900 -0.923 0.000 1.315 64 G CA -0.239 44.229 45.100 -1.053 0.000 0.791 64 G HN 1.039 nan 8.290 nan 0.000 0.519 65 G N -0.627 107.883 108.800 -0.484 0.000 2.171 65 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.238 65 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.238 65 G C -0.410 174.354 174.900 -0.228 0.000 1.039 65 G CA 0.581 45.673 45.100 -0.015 0.000 0.759 65 G HN 0.821 nan 8.290 nan 0.000 0.501 66 D N -0.377 119.850 120.400 -0.289 0.000 2.471 66 D HA 0.639 5.279 4.640 -0.000 0.000 0.245 66 D C 0.990 176.909 176.300 -0.634 0.000 1.116 66 D CA -0.954 52.751 54.000 -0.492 0.000 0.853 66 D CB 0.373 40.929 40.800 -0.406 0.000 1.123 66 D HN 0.122 nan 8.370 nan 0.000 0.540 67 F N 0.502 120.228 119.950 -0.374 0.000 2.740 67 F HA 0.174 4.700 4.527 -0.000 0.000 0.304 67 F C 2.054 177.616 175.800 -0.397 0.000 1.098 67 F CA 0.169 57.819 58.000 -0.584 0.000 1.258 67 F CB -0.948 37.945 39.000 -0.179 0.000 1.061 67 F HN 0.266 nan 8.300 nan 0.000 0.598 68 T N -2.589 111.997 114.554 0.054 0.000 3.055 68 T HA 0.155 4.505 4.350 -0.000 0.000 0.265 68 T C 1.647 176.337 174.700 -0.015 0.000 1.111 68 T CA 0.720 62.848 62.100 0.046 0.000 1.118 68 T CB 0.029 68.912 68.868 0.025 0.000 0.909 68 T HN 0.207 nan 8.240 nan 0.000 0.501 69 R N -1.268 119.178 120.500 -0.091 0.000 2.688 69 R HA 0.155 4.495 4.340 -0.000 0.000 0.236 69 R C 0.326 176.638 176.300 0.020 0.000 0.981 69 R CA 0.345 56.425 56.100 -0.033 0.000 1.139 69 R CB -0.000 30.261 30.300 -0.064 0.000 1.677 69 R HN 0.469 nan 8.270 nan 0.000 0.554 70 H N 0.623 119.640 119.070 -0.089 0.000 3.580 70 H HA -0.168 4.388 4.556 -0.000 0.000 0.224 70 H C 0.803 176.016 175.328 -0.191 0.000 1.047 70 H CA 1.573 57.557 56.048 -0.107 0.000 1.204 70 H CB -0.982 28.776 29.762 -0.006 0.000 1.193 70 H HN 0.425 nan 8.280 nan 0.000 0.319 71 N N -0.099 118.512 118.700 -0.148 0.000 2.282 71 N HA 0.138 4.878 4.740 -0.000 0.000 0.185 71 N C 1.644 176.959 175.510 -0.325 0.000 1.099 71 N CA 1.386 54.343 53.050 -0.154 0.000 0.878 71 N CB 0.974 39.431 38.487 -0.050 0.000 0.993 71 N HN 0.474 nan 8.380 nan 0.000 0.481 72 G N 0.027 108.501 108.800 -0.544 0.000 2.380 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.197 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.197 72 G C 0.972 175.762 174.900 -0.183 0.000 1.001 72 G CA 0.548 45.375 45.100 -0.456 0.000 0.668 72 G HN 0.532 nan 8.290 nan 0.000 0.483 73 T N -0.504 113.965 114.554 -0.141 0.000 3.067 73 T HA 0.477 4.827 4.350 -0.000 0.000 0.261 73 T C 1.761 176.410 174.700 -0.084 0.000 1.110 73 T CA 1.649 63.701 62.100 -0.080 0.000 1.113 73 T CB 0.289 69.126 68.868 -0.053 0.000 0.917 73 T HN 1.157 nan 8.240 nan 0.000 0.499 74 G N 0.650 109.375 108.800 -0.126 0.000 2.829 74 G HA2 0.531 4.490 3.960 -0.000 0.000 0.173 74 G HA3 0.531 4.490 3.960 -0.000 0.000 0.173 74 G C 0.481 175.297 174.900 -0.140 0.000 1.476 74 G CA -0.276 44.753 45.100 -0.119 0.000 1.072 74 G HN 1.249 nan 8.290 nan 0.000 0.577 75 G N -1.226 107.467 108.800 -0.178 0.000 2.767 75 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 75 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 75 G C -0.493 174.357 174.900 -0.083 0.000 1.213 75 G CA 0.198 45.163 45.100 -0.225 0.000 0.803 75 G HN 1.232 nan 8.290 nan 0.000 0.603 76 K N -0.190 120.193 120.400 -0.028 0.000 2.498 76 K HA 0.806 5.126 4.320 -0.000 0.000 0.254 76 K C 0.313 176.971 176.600 0.097 0.000 0.933 76 K CA -0.354 55.941 56.287 0.012 0.000 0.806 76 K CB 1.901 34.349 32.500 -0.087 0.000 1.301 76 K HN 1.309 nan 8.250 nan 0.000 0.432 77 S N 1.426 117.224 115.700 0.163 0.000 2.624 77 S HA 0.186 4.656 4.470 -0.000 0.000 0.263 77 S C 1.358 176.008 174.600 0.084 0.000 1.287 77 S CA -0.692 57.637 58.200 0.215 0.000 0.990 77 S CB 0.169 63.645 63.200 0.460 0.000 0.950 77 S HN 0.828 nan 8.310 nan 0.000 0.561 78 I N -2.416 118.070 120.570 -0.141 0.000 3.444 78 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 78 I C 0.584 176.431 176.117 -0.450 0.000 1.302 78 I CA 0.515 61.639 61.300 -0.294 0.000 1.368 78 I CB -0.568 37.155 38.000 -0.462 0.000 1.048 78 I HN 0.619 nan 8.210 nan 0.000 0.487 79 Y N 2.039 122.347 120.300 0.012 0.000 2.461 79 Y HA 0.422 4.972 4.550 -0.000 0.000 0.277 79 Y C 1.986 177.913 175.900 0.045 0.000 1.182 79 Y CA 0.213 58.316 58.100 0.006 0.000 1.276 79 Y CB 0.156 38.606 38.460 -0.016 0.000 1.087 79 Y HN 0.372 nan 8.280 nan 0.000 0.519 80 G N 0.618 109.488 108.800 0.116 0.000 2.168 80 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 80 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 80 G C 0.356 175.312 174.900 0.094 0.000 0.977 80 G CA 1.031 46.188 45.100 0.096 0.000 0.659 80 G HN 0.552 nan 8.290 nan 0.000 0.533 81 E N -1.826 118.459 120.200 0.142 0.000 4.510 81 E HA 0.696 5.046 4.350 -0.000 0.000 0.137 81 E C -0.266 176.432 176.600 0.165 0.000 1.210 81 E CA -0.970 55.505 56.400 0.125 0.000 0.746 81 E CB 0.778 30.550 29.700 0.120 0.000 2.029 81 E HN 0.092 nan 8.360 nan 0.000 0.467 82 K N 0.831 121.342 120.400 0.183 0.000 2.652 82 K HA 0.299 4.619 4.320 -0.000 0.000 0.249 82 K C -1.231 175.488 176.600 0.197 0.000 0.986 82 K CA -0.436 55.964 56.287 0.187 0.000 0.867 82 K CB 1.460 34.000 32.500 0.067 0.000 1.201 82 K HN 0.371 nan 8.250 nan 0.000 0.450 83 F N 0.994 120.984 119.950 0.067 0.000 2.390 83 F HA 0.290 4.817 4.527 -0.000 0.000 0.307 83 F C 0.683 176.458 175.800 -0.042 0.000 1.227 83 F CA -0.785 57.198 58.000 -0.028 0.000 1.179 83 F CB 0.349 39.266 39.000 -0.138 0.000 1.280 83 F HN 0.412 nan 8.300 nan 0.000 0.548 84 E N -0.352 119.863 120.200 0.025 0.000 2.319 84 E HA 0.140 4.490 4.350 -0.000 0.000 0.268 84 E C -1.216 175.297 176.600 -0.146 0.000 1.050 84 E CA -0.885 55.465 56.400 -0.083 0.000 0.878 84 E CB 0.617 30.295 29.700 -0.036 0.000 1.066 84 E HN 0.457 nan 8.360 nan 0.000 0.406 85 D N 2.326 122.618 120.400 -0.180 0.000 2.389 85 D HA -0.060 4.580 4.640 -0.000 0.000 0.263 85 D C 0.680 176.819 176.300 -0.269 0.000 1.255 85 D CA 0.467 54.322 54.000 -0.242 0.000 0.914 85 D CB 1.048 41.700 40.800 -0.247 0.000 1.116 85 D HN 0.673 nan 8.370 nan 0.000 0.502 86 E N 3.215 123.314 120.200 -0.169 0.000 2.033 86 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 86 E C 0.012 176.462 176.600 -0.250 0.000 1.011 86 E CA 1.420 57.742 56.400 -0.129 0.000 0.815 86 E CB 0.292 29.982 29.700 -0.016 0.000 0.755 86 E HN 0.693 nan 8.360 nan 0.000 0.451 87 N N -2.993 115.477 118.700 -0.384 0.000 3.545 87 N HA 0.085 4.825 4.740 -0.000 0.000 0.227 87 N C -1.523 173.714 175.510 -0.455 0.000 1.380 87 N CA -0.623 52.166 53.050 -0.435 0.000 0.892 87 N CB -0.103 38.283 38.487 -0.168 0.000 1.441 87 N HN -0.001 nan 8.380 nan 0.000 0.497 88 F N 0.536 120.497 119.950 0.019 0.000 2.942 88 F HA 0.505 5.032 4.527 -0.000 0.000 0.324 88 F C 1.056 176.853 175.800 -0.005 0.000 1.265 88 F CA -0.717 57.294 58.000 0.019 0.000 1.255 88 F CB -0.153 38.867 39.000 0.034 0.000 1.048 88 F HN 0.392 nan 8.300 nan 0.000 0.512 89 I N -0.040 120.582 120.570 0.087 0.000 2.133 89 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 89 I C 0.906 177.015 176.117 -0.014 0.000 1.074 89 I CA 0.991 62.305 61.300 0.022 0.000 1.342 89 I CB -0.071 37.914 38.000 -0.025 0.000 1.053 89 I HN 0.072 nan 8.210 nan 0.000 0.404 90 L N 1.931 123.119 121.223 -0.058 0.000 2.380 90 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 90 L C 0.223 177.026 176.870 -0.112 0.000 1.138 90 L CA -0.074 54.685 54.840 -0.134 0.000 0.832 90 L CB 0.210 42.133 42.059 -0.227 0.000 1.124 90 L HN 0.064 nan 8.230 nan 0.000 0.454 91 K N 0.838 121.160 120.400 -0.130 0.000 2.416 91 K HA 0.393 4.713 4.320 -0.000 0.000 0.244 91 K C -0.646 175.813 176.600 -0.235 0.000 1.044 91 K CA -0.922 55.300 56.287 -0.110 0.000 0.972 91 K CB 0.624 33.112 32.500 -0.019 0.000 1.286 91 K HN 0.391 nan 8.250 nan 0.000 0.500 92 H N 0.610 119.640 119.070 -0.067 0.000 2.821 92 H HA 0.157 4.713 4.556 -0.000 0.000 0.262 92 H C 0.643 175.922 175.328 -0.081 0.000 1.402 92 H CA 0.026 56.017 56.048 -0.096 0.000 1.293 92 H CB 0.121 29.796 29.762 -0.145 0.000 1.533 92 H HN 0.483 nan 8.280 nan 0.000 0.528 93 T N 0.860 115.409 114.554 -0.008 0.000 2.635 93 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 93 T C 1.366 176.075 174.700 0.015 0.000 1.040 93 T CA 1.627 63.725 62.100 -0.003 0.000 1.156 93 T CB -0.015 68.842 68.868 -0.018 0.000 0.863 93 T HN 0.869 nan 8.240 nan 0.000 0.430 94 G N 0.203 109.015 108.800 0.020 0.000 2.593 94 G HA2 0.348 4.308 3.960 -0.000 0.000 0.103 94 G HA3 0.348 4.308 3.960 -0.000 0.000 0.103 94 G C -3.098 171.824 174.900 0.037 0.000 1.103 94 G CA -0.949 44.169 45.100 0.031 0.000 1.109 94 G HN 0.085 nan 8.290 nan 0.000 0.516 95 P HA 0.434 nan 4.420 nan 0.000 0.275 95 P C 0.805 178.127 177.300 0.036 0.000 1.228 95 P CA 1.830 64.958 63.100 0.048 0.000 0.786 95 P CB 1.213 32.942 31.700 0.050 0.000 0.927 96 G N 1.708 110.533 108.800 0.042 0.000 2.279 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 96 G C 0.160 175.067 174.900 0.012 0.000 1.015 96 G CA -0.493 44.631 45.100 0.041 0.000 0.621 96 G HN 0.452 nan 8.290 nan 0.000 0.506 97 I N 1.689 122.242 120.570 -0.027 0.000 2.683 97 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 97 I C 0.443 176.414 176.117 -0.244 0.000 1.175 97 I CA -0.189 61.038 61.300 -0.121 0.000 1.429 97 I CB 0.810 38.747 38.000 -0.106 0.000 1.371 97 I HN 0.274 nan 8.210 nan 0.000 0.569 98 L N 7.112 128.066 121.223 -0.450 0.000 2.298 98 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 98 L C -0.167 176.086 176.870 -1.029 0.000 1.013 98 L CA 0.403 54.783 54.840 -0.767 0.000 0.824 98 L CB 1.435 42.858 42.059 -1.061 0.000 1.221 98 L HN 0.629 nan 8.230 nan 0.000 0.418 99 S N 4.838 119.959 115.700 -0.965 0.000 2.634 99 S HA 0.722 5.192 4.470 -0.000 0.000 0.296 99 S C -0.556 173.921 174.600 -0.206 0.000 1.104 99 S CA -0.858 56.935 58.200 -0.680 0.000 0.920 99 S CB 1.138 63.911 63.200 -0.710 0.000 1.111 99 S HN 0.583 nan 8.310 nan 0.000 0.493 100 M N 3.053 122.885 119.600 0.387 0.000 2.185 100 M HA 0.416 4.896 4.480 -0.000 0.000 0.357 100 M C 0.459 177.183 176.300 0.707 0.000 1.260 100 M CA -0.335 55.283 55.300 0.530 0.000 1.124 100 M CB 0.435 33.241 32.600 0.342 0.000 1.600 100 M HN 0.787 nan 8.290 nan 0.000 0.467 101 A N 4.470 127.671 122.820 0.635 0.000 2.271 101 A HA 0.725 5.045 4.320 -0.000 0.000 0.288 101 A C -0.010 177.772 177.584 0.331 0.000 1.094 101 A CA -0.436 51.935 52.037 0.557 0.000 0.828 101 A CB 0.465 19.652 19.000 0.312 0.000 1.091 101 A HN 0.967 nan 8.150 nan 0.000 0.493 102 N N -2.365 116.483 118.700 0.247 0.000 3.039 102 N HA 0.585 5.325 4.740 -0.000 0.000 0.257 102 N C -0.616 174.933 175.510 0.064 0.000 1.497 102 N CA -0.116 52.982 53.050 0.080 0.000 0.861 102 N CB 1.338 39.809 38.487 -0.028 0.000 1.479 102 N HN 0.645 nan 8.380 nan 0.000 0.547 103 A N -1.204 121.627 122.820 0.018 0.000 2.594 103 A HA 0.805 5.125 4.320 -0.000 0.000 0.287 103 A C 0.730 178.317 177.584 0.005 0.000 1.227 103 A CA 0.392 52.440 52.037 0.019 0.000 0.952 103 A CB -1.153 17.853 19.000 0.010 0.000 1.161 103 A HN 1.437 nan 8.150 nan 0.000 0.524 104 G N -0.591 108.202 108.800 -0.012 0.000 2.315 104 G HA2 0.206 4.166 3.960 -0.000 0.000 0.296 104 G HA3 0.206 4.166 3.960 -0.000 0.000 0.296 104 G C -3.507 171.375 174.900 -0.031 0.000 1.289 104 G CA -0.780 44.308 45.100 -0.020 0.000 0.996 104 G HN 0.004 nan 8.290 nan 0.000 0.487 105 P HA 0.326 nan 4.420 nan 0.000 0.271 105 P C 0.087 177.383 177.300 -0.007 0.000 1.220 105 P CA 0.482 63.591 63.100 0.015 0.000 0.768 105 P CB 0.041 31.761 31.700 0.033 0.000 0.848 106 N N 0.276 118.962 118.700 -0.023 0.000 2.725 106 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 106 N C -0.322 175.139 175.510 -0.082 0.000 1.031 106 N CA 1.240 54.250 53.050 -0.066 0.000 0.720 106 N CB -1.815 36.650 38.487 -0.036 0.000 0.930 106 N HN 0.536 nan 8.380 nan 0.000 0.543 107 T N -4.828 109.660 114.554 -0.109 0.000 3.442 107 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 107 T C -0.080 174.532 174.700 -0.146 0.000 1.007 107 T CA -0.709 61.335 62.100 -0.092 0.000 0.962 107 T CB 0.078 68.919 68.868 -0.045 0.000 1.187 107 T HN 0.071 nan 8.240 nan 0.000 0.490 108 N N 1.823 120.324 118.700 -0.332 0.000 2.452 108 N HA 0.543 5.283 4.740 -0.000 0.000 0.266 108 N C 0.957 176.264 175.510 -0.338 0.000 1.209 108 N CA 0.535 53.270 53.050 -0.525 0.000 0.929 108 N CB 1.092 38.837 38.487 -1.237 0.000 1.063 108 N HN 0.569 nan 8.380 nan 0.000 0.472 109 G N 0.119 108.901 108.800 -0.030 0.000 3.434 109 G HA2 0.139 4.099 3.960 -0.000 0.000 0.197 109 G HA3 0.139 4.099 3.960 -0.000 0.000 0.197 109 G C 0.669 175.747 174.900 0.297 0.000 1.559 109 G CA 0.103 45.299 45.100 0.159 0.000 0.852 109 G HN 0.512 nan 8.290 nan 0.000 0.682 110 S N -1.210 114.613 115.700 0.205 0.000 2.505 110 S HA 0.226 4.696 4.470 -0.000 0.000 0.216 110 S C 0.835 175.668 174.600 0.389 0.000 1.018 110 S CA -0.054 58.308 58.200 0.270 0.000 0.911 110 S CB 0.075 63.318 63.200 0.072 0.000 0.818 110 S HN 0.401 nan 8.310 nan 0.000 0.497 111 Q N 1.368 121.308 119.800 0.234 0.000 2.313 111 Q HA 0.508 4.848 4.340 -0.000 0.000 0.266 111 Q C -0.513 175.701 176.000 0.357 0.000 0.989 111 Q CA -0.248 55.676 55.803 0.201 0.000 0.890 111 Q CB 0.532 29.320 28.738 0.083 0.000 1.200 111 Q HN 0.675 nan 8.270 nan 0.000 0.396 112 F N 0.699 120.821 119.950 0.288 0.000 2.782 112 F HA 0.858 5.385 4.527 0.000 0.000 0.366 112 F C -1.027 174.985 175.800 0.354 0.000 1.171 112 F CA -1.648 56.555 58.000 0.338 0.000 1.064 112 F CB 1.112 40.324 39.000 0.354 0.000 1.449 112 F HN 0.405 nan 8.300 nan 0.000 0.520 113 F N -0.451 119.589 119.950 0.150 0.000 2.639 113 F HA 0.679 5.206 4.527 0.000 0.000 0.320 113 F C -2.200 173.650 175.800 0.084 0.000 1.128 113 F CA -1.831 56.168 58.000 -0.003 0.000 1.037 113 F CB 0.623 39.523 39.000 -0.167 0.000 1.288 113 F HN 0.475 nan 8.300 nan 0.000 0.463 114 I N 3.171 123.893 120.570 0.252 0.000 2.321 114 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 114 I C -0.291 175.898 176.117 0.120 0.000 0.998 114 I CA -0.721 60.661 61.300 0.137 0.000 1.227 114 I CB 1.129 39.307 38.000 0.297 0.000 1.368 114 I HN 0.695 nan 8.210 nan 0.000 0.466 115 C N 3.899 123.234 119.300 0.057 0.000 2.601 115 C HA 0.264 4.724 4.460 -0.000 0.000 0.409 115 C C 1.785 176.823 174.990 0.081 0.000 1.293 115 C CA -0.213 58.852 59.018 0.077 0.000 2.101 115 C CB 0.296 28.080 27.740 0.073 0.000 2.639 115 C HN 0.910 nan 8.230 nan 0.000 0.592 116 T N -1.449 113.165 114.554 0.100 0.000 3.040 116 T HA 0.529 4.879 4.350 -0.000 0.000 0.266 116 T C 0.091 174.858 174.700 0.112 0.000 1.005 116 T CA 0.422 62.583 62.100 0.100 0.000 0.906 116 T CB 0.182 69.112 68.868 0.103 0.000 1.082 116 T HN 1.032 nan 8.240 nan 0.000 0.531 117 A N 0.825 123.724 122.820 0.130 0.000 2.602 117 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 117 A C -1.142 176.496 177.584 0.088 0.000 1.114 117 A CA -1.112 51.005 52.037 0.133 0.000 0.683 117 A CB 1.165 20.285 19.000 0.200 0.000 1.281 117 A HN 0.211 nan 8.150 nan 0.000 0.416 118 K N 1.002 121.444 120.400 0.070 0.000 2.402 118 K HA 0.299 4.619 4.320 -0.000 0.000 0.285 118 K C -0.036 176.450 176.600 -0.190 0.000 1.054 118 K CA 0.882 57.169 56.287 -0.001 0.000 1.001 118 K CB 0.116 32.643 32.500 0.045 0.000 0.946 118 K HN 0.696 nan 8.250 nan 0.000 0.473 119 T N 1.397 115.701 114.554 -0.416 0.000 3.327 119 T HA 0.063 4.413 4.350 -0.000 0.000 0.244 119 T C 0.861 174.927 174.700 -1.057 0.000 1.074 119 T CA -0.724 60.637 62.100 -1.231 0.000 1.156 119 T CB 0.349 68.681 68.868 -0.894 0.000 1.087 119 T HN 0.716 nan 8.240 nan 0.000 0.575 120 E N 1.244 121.151 120.200 -0.488 0.000 2.331 120 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 120 E C 1.242 177.817 176.600 -0.041 0.000 1.008 120 E CA 0.978 57.299 56.400 -0.132 0.000 0.843 120 E CB -0.603 29.120 29.700 0.039 0.000 0.761 120 E HN 0.960 nan 8.360 nan 0.000 0.507 121 W N 0.937 122.232 121.300 -0.008 0.000 2.595 121 W HA 0.162 4.822 4.660 0.000 0.000 0.257 121 W C 1.560 178.075 176.519 -0.007 0.000 1.267 121 W CA 0.070 57.405 57.345 -0.016 0.000 1.300 121 W CB -0.551 28.887 29.460 -0.036 0.000 1.120 121 W HN -0.123 nan 8.180 nan 0.000 0.618 122 L N 1.191 122.272 121.223 -0.236 0.000 2.592 122 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 122 L C 0.069 176.988 176.870 0.083 0.000 1.127 122 L CA -0.146 54.633 54.840 -0.101 0.000 0.884 122 L CB -0.712 41.063 42.059 -0.472 0.000 1.065 122 L HN -0.219 nan 8.230 nan 0.000 0.457 123 D N 0.888 121.333 120.400 0.075 0.000 2.389 123 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 123 D C 1.266 177.512 176.300 -0.090 0.000 1.128 123 D CA 1.018 55.090 54.000 0.120 0.000 0.884 123 D CB 1.407 42.267 40.800 0.100 0.000 1.194 123 D HN 0.200 nan 8.370 nan 0.000 0.441 124 G N 1.942 110.547 108.800 -0.325 0.000 2.184 124 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 124 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 124 G C 1.023 175.187 174.900 -1.227 0.000 0.975 124 G CA 0.601 45.135 45.100 -0.944 0.000 0.642 124 G HN 0.534 nan 8.290 nan 0.000 0.536 125 K N -1.083 118.959 120.400 -0.597 0.000 2.474 125 K HA 0.175 4.494 4.320 -0.000 0.000 0.202 125 K C 0.235 176.717 176.600 -0.196 0.000 1.248 125 K CA -0.062 56.039 56.287 -0.310 0.000 0.946 125 K CB 0.666 33.139 32.500 -0.045 0.000 1.102 125 K HN 0.502 nan 8.250 nan 0.000 0.541 126 H N 0.347 119.542 119.070 0.207 0.000 2.679 126 H HA 0.240 4.796 4.556 -0.000 0.000 0.360 126 H C -0.975 174.642 175.328 0.482 0.000 1.105 126 H CA -0.722 55.572 56.048 0.411 0.000 1.196 126 H CB 2.404 32.477 29.762 0.519 0.000 1.636 126 H HN -0.242 nan 8.280 nan 0.000 0.531 127 V N 4.252 124.458 119.914 0.486 0.000 2.389 127 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 127 V C 0.540 176.811 176.094 0.295 0.000 1.049 127 V CA -0.491 62.019 62.300 0.351 0.000 0.932 127 V CB 0.634 32.566 31.823 0.182 0.000 1.011 127 V HN 0.402 nan 8.190 nan 0.000 0.475 128 V N 7.082 127.076 119.914 0.134 0.000 2.508 128 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 128 V C 0.604 176.769 176.094 0.118 0.000 1.041 128 V CA 0.212 62.477 62.300 -0.058 0.000 1.016 128 V CB 0.520 32.172 31.823 -0.285 0.000 0.984 128 V HN 0.936 nan 8.190 nan 0.000 0.478 129 F N 1.618 121.526 119.950 -0.070 0.000 2.856 129 F HA 0.795 5.322 4.527 -0.000 0.000 0.338 129 F C 0.542 176.350 175.800 0.014 0.000 1.100 129 F CA -0.120 57.889 58.000 0.015 0.000 1.150 129 F CB 0.174 39.138 39.000 -0.060 0.000 1.101 129 F HN 0.553 nan 8.300 nan 0.000 0.548 130 G N 1.069 109.564 108.800 -0.508 0.000 2.623 130 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 130 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 130 G C -2.104 172.606 174.900 -0.317 0.000 1.437 130 G CA -0.997 43.782 45.100 -0.536 0.000 0.798 130 G HN 0.374 nan 8.290 nan 0.000 0.488 131 K N -1.044 119.225 120.400 -0.219 0.000 2.482 131 K HA 0.759 5.079 4.320 -0.000 0.000 0.257 131 K C -1.044 175.575 176.600 0.031 0.000 0.969 131 K CA -0.935 55.329 56.287 -0.039 0.000 0.842 131 K CB 2.405 34.961 32.500 0.093 0.000 1.359 131 K HN 0.322 nan 8.250 nan 0.000 0.441 132 V N 3.071 123.034 119.914 0.082 0.000 2.521 132 V HA 0.037 4.157 4.120 -0.000 0.000 0.286 132 V C 1.213 177.295 176.094 -0.021 0.000 1.034 132 V CA -0.013 62.311 62.300 0.040 0.000 1.045 132 V CB 0.855 32.688 31.823 0.016 0.000 0.974 132 V HN 0.900 nan 8.190 nan 0.000 0.480 133 K N 3.303 123.665 120.400 -0.063 0.000 2.166 133 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 133 K C 0.660 177.229 176.600 -0.053 0.000 1.052 133 K CA 0.694 56.951 56.287 -0.050 0.000 0.969 133 K CB 0.437 32.905 32.500 -0.054 0.000 0.761 133 K HN 0.804 nan 8.250 nan 0.000 0.459 134 E N -1.752 118.397 120.200 -0.085 0.000 2.363 134 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 134 E C -1.447 175.091 176.600 -0.103 0.000 0.953 134 E CA -0.040 56.315 56.400 -0.075 0.000 0.778 134 E CB 1.893 31.555 29.700 -0.065 0.000 1.220 134 E HN 0.264 nan 8.360 nan 0.000 0.431 135 G N 3.352 112.108 108.800 -0.072 0.000 2.356 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 135 G C 0.173 175.040 174.900 -0.055 0.000 1.105 135 G CA 0.259 45.317 45.100 -0.070 0.000 0.861 135 G HN 0.416 nan 8.290 nan 0.000 0.493 136 M N 0.547 120.129 119.600 -0.031 0.000 2.506 136 M HA 0.183 4.663 4.480 -0.000 0.000 0.260 136 M C 1.895 178.197 176.300 0.004 0.000 1.104 136 M CA 1.357 56.652 55.300 -0.009 0.000 1.112 136 M CB -0.374 32.227 32.600 0.000 0.000 1.401 136 M HN 0.505 nan 8.290 nan 0.000 0.473 137 N N 0.280 118.980 118.700 -0.001 0.000 2.270 137 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 137 N C 1.275 176.792 175.510 0.012 0.000 1.016 137 N CA 1.139 54.194 53.050 0.008 0.000 0.870 137 N CB 0.198 38.688 38.487 0.004 0.000 0.979 137 N HN 0.271 nan 8.380 nan 0.000 0.431 138 I N 1.090 121.661 120.570 0.002 0.000 2.439 138 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 138 I C 2.259 178.379 176.117 0.004 0.000 1.139 138 I CA 0.627 61.928 61.300 0.002 0.000 1.438 138 I CB -1.168 36.828 38.000 -0.007 0.000 1.085 138 I HN -0.032 nan 8.210 nan 0.000 0.427 139 V N 0.780 120.700 119.914 0.010 0.000 2.453 139 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 139 V C 2.266 178.375 176.094 0.026 0.000 1.048 139 V CA 1.249 63.560 62.300 0.019 0.000 1.049 139 V CB -0.728 31.123 31.823 0.047 0.000 0.672 139 V HN 0.381 nan 8.190 nan 0.000 0.457 140 E N 0.375 120.596 120.200 0.035 0.000 2.338 140 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 140 E C 2.201 178.839 176.600 0.063 0.000 1.007 140 E CA 1.004 57.431 56.400 0.046 0.000 0.849 140 E CB -0.124 29.599 29.700 0.040 0.000 0.774 140 E HN 0.629 nan 8.360 nan 0.000 0.506 141 A N 0.598 123.459 122.820 0.068 0.000 1.935 141 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 141 A C 2.042 179.738 177.584 0.187 0.000 1.178 141 A CA 0.582 52.692 52.037 0.122 0.000 0.640 141 A CB -0.180 18.876 19.000 0.093 0.000 0.825 141 A HN 0.091 nan 8.150 nan 0.000 0.447 142 M N -0.612 119.026 119.600 0.063 0.000 2.229 142 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 142 M C 2.019 178.373 176.300 0.090 0.000 1.063 142 M CA 1.560 56.857 55.300 -0.006 0.000 1.114 142 M CB -0.293 32.202 32.600 -0.176 0.000 1.387 142 M HN 0.562 nan 8.290 nan 0.000 0.420 143 E N 1.392 121.641 120.200 0.081 0.000 2.038 143 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 143 E C 1.893 178.561 176.600 0.113 0.000 1.000 143 E CA 1.559 58.009 56.400 0.084 0.000 0.803 143 E CB -0.022 29.720 29.700 0.070 0.000 0.750 143 E HN 0.569 nan 8.360 nan 0.000 0.448 144 R N -0.673 119.899 120.500 0.120 0.000 2.357 144 R HA -0.077 4.263 4.340 -0.000 0.000 0.202 144 R C 1.044 177.309 176.300 -0.058 0.000 1.047 144 R CA 0.788 56.901 56.100 0.021 0.000 1.034 144 R CB -0.324 29.947 30.300 -0.048 0.000 0.875 144 R HN 0.122 nan 8.270 nan 0.000 0.473 145 F N 0.898 120.846 119.950 -0.003 0.000 2.693 145 F HA 0.372 4.899 4.527 -0.000 0.000 0.303 145 F C 1.415 177.221 175.800 0.009 0.000 1.097 145 F CA -0.050 57.951 58.000 0.001 0.000 1.330 145 F CB 0.764 39.761 39.000 -0.006 0.000 1.067 145 F HN 0.133 nan 8.300 nan 0.000 0.565 146 G N -0.634 108.253 108.800 0.144 0.000 2.795 146 G HA2 0.617 4.577 3.960 -0.000 0.000 0.267 146 G HA3 0.617 4.577 3.960 -0.000 0.000 0.267 146 G C -0.681 174.258 174.900 0.067 0.000 1.362 146 G CA -0.157 45.006 45.100 0.104 0.000 1.048 146 G HN 0.154 nan 8.290 nan 0.000 0.547 147 S N -2.219 113.520 115.700 0.065 0.000 2.752 147 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 147 S C 0.741 175.374 174.600 0.054 0.000 1.189 147 S CA -0.596 57.633 58.200 0.049 0.000 0.835 147 S CB 1.882 65.106 63.200 0.040 0.000 1.192 147 S HN 0.587 nan 8.310 nan 0.000 0.506 148 R N 1.120 121.643 120.500 0.039 0.000 2.096 148 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 148 R C 1.765 178.089 176.300 0.040 0.000 1.127 148 R CA 2.032 58.152 56.100 0.033 0.000 0.968 148 R CB -0.935 29.372 30.300 0.012 0.000 0.861 148 R HN 0.653 nan 8.270 nan 0.000 0.440 149 N N -0.876 117.848 118.700 0.040 0.000 2.188 149 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 149 N C 0.908 176.454 175.510 0.059 0.000 1.018 149 N CA 1.879 54.955 53.050 0.043 0.000 0.858 149 N CB 0.149 38.660 38.487 0.040 0.000 0.989 149 N HN 0.454 nan 8.380 nan 0.000 0.426 150 G N -0.435 108.405 108.800 0.067 0.000 2.201 150 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 150 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 150 G C 0.137 175.083 174.900 0.076 0.000 0.994 150 G CA 0.024 45.168 45.100 0.073 0.000 0.644 150 G HN 0.420 nan 8.290 nan 0.000 0.508 151 K N 2.136 122.580 120.400 0.074 0.000 2.448 151 K HA 0.417 4.737 4.320 -0.000 0.000 0.278 151 K C 0.607 177.260 176.600 0.090 0.000 1.009 151 K CA 0.827 57.162 56.287 0.080 0.000 0.995 151 K CB 0.251 32.790 32.500 0.066 0.000 0.917 151 K HN 0.330 nan 8.250 nan 0.000 0.481 152 T N 0.284 114.900 114.554 0.102 0.000 2.743 152 T HA 0.110 4.460 4.350 -0.000 0.000 0.292 152 T C 1.254 176.024 174.700 0.116 0.000 0.972 152 T CA -0.648 61.524 62.100 0.120 0.000 0.967 152 T CB 1.510 70.450 68.868 0.120 0.000 0.926 152 T HN 0.578 nan 8.240 nan 0.000 0.459 153 S N 3.060 118.843 115.700 0.137 0.000 2.344 153 S HA -0.048 4.422 4.470 -0.000 0.000 0.217 153 S C 0.751 175.431 174.600 0.134 0.000 1.033 153 S CA 0.454 58.728 58.200 0.123 0.000 1.017 153 S CB -0.413 62.858 63.200 0.119 0.000 0.941 153 S HN 0.613 nan 8.310 nan 0.000 0.430 154 K N 3.335 123.855 120.400 0.200 0.000 2.281 154 K HA 0.237 4.556 4.320 -0.000 0.000 0.272 154 K C -0.746 175.893 176.600 0.065 0.000 1.048 154 K CA -0.325 56.048 56.287 0.144 0.000 0.898 154 K CB 1.297 33.928 32.500 0.218 0.000 1.128 154 K HN 0.630 nan 8.250 nan 0.000 0.460 155 K N 3.391 123.818 120.400 0.045 0.000 2.366 155 K HA 0.027 4.347 4.320 -0.000 0.000 0.272 155 K C 0.025 176.627 176.600 0.003 0.000 1.151 155 K CA 0.398 56.706 56.287 0.035 0.000 1.173 155 K CB -0.348 32.170 32.500 0.029 0.000 0.853 155 K HN 0.433 nan 8.250 nan 0.000 0.473 156 I N 3.973 124.552 120.570 0.014 0.000 2.441 156 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 156 I C 0.435 176.628 176.117 0.127 0.000 1.049 156 I CA -0.107 61.190 61.300 -0.005 0.000 1.381 156 I CB 1.055 39.011 38.000 -0.073 0.000 1.409 156 I HN 0.820 nan 8.210 nan 0.000 0.523 157 T N 4.056 118.673 114.554 0.105 0.000 2.901 157 T HA 0.706 5.056 4.350 -0.000 0.000 0.293 157 T C -0.520 174.262 174.700 0.137 0.000 1.084 157 T CA -0.836 61.349 62.100 0.142 0.000 1.008 157 T CB 2.050 70.959 68.868 0.069 0.000 1.170 157 T HN 0.283 nan 8.240 nan 0.000 0.509 158 I N 1.063 121.688 120.570 0.093 0.000 2.378 158 I HA 0.634 4.804 4.170 -0.000 0.000 0.291 158 I C 0.706 176.831 176.117 0.013 0.000 0.992 158 I CA -1.121 60.174 61.300 -0.009 0.000 1.154 158 I CB 1.827 39.652 38.000 -0.291 0.000 1.315 158 I HN 0.946 nan 8.210 nan 0.000 0.448 159 A N 3.586 126.427 122.820 0.035 0.000 2.427 159 A HA 0.257 4.577 4.320 -0.000 0.000 0.225 159 A C 0.025 177.651 177.584 0.071 0.000 1.257 159 A CA 0.167 52.234 52.037 0.050 0.000 0.985 159 A CB 0.221 19.248 19.000 0.046 0.000 1.136 159 A HN 0.674 nan 8.150 nan 0.000 0.538 160 D N 0.337 120.803 120.400 0.110 0.000 2.479 160 D HA 0.459 5.099 4.640 -0.000 0.000 0.246 160 D C -0.808 175.652 176.300 0.267 0.000 1.336 160 D CA -0.247 53.864 54.000 0.184 0.000 0.967 160 D CB 1.088 42.015 40.800 0.212 0.000 1.275 160 D HN 0.381 nan 8.370 nan 0.000 0.577 161 C N 2.232 121.605 119.300 0.122 0.000 2.498 161 C HA 1.108 5.568 4.460 -0.000 0.000 0.316 161 C C 0.670 175.437 174.990 -0.372 0.000 1.209 161 C CA -0.034 58.950 59.018 -0.058 0.000 1.518 161 C CB 0.841 28.648 27.740 0.111 0.000 2.147 161 C HN 0.619 nan 8.230 nan 0.000 0.483 162 G N 1.695 109.854 108.800 -1.069 0.000 3.008 162 G HA2 0.656 4.616 3.960 -0.000 0.000 0.148 162 G HA3 0.656 4.616 3.960 -0.000 0.000 0.148 162 G C -1.697 172.802 174.900 -0.669 0.000 1.184 162 G CA -0.124 44.509 45.100 -0.778 0.000 1.087 162 G HN 0.997 nan 8.290 nan 0.000 0.602 163 Q N -0.819 118.776 119.800 -0.340 0.000 2.426 163 Q HA 0.542 4.882 4.340 -0.000 0.000 0.278 163 Q C -0.820 175.300 176.000 0.201 0.000 1.007 163 Q CA -0.601 55.173 55.803 -0.047 0.000 0.850 163 Q CB 2.178 30.895 28.738 -0.036 0.000 1.427 163 Q HN 0.419 nan 8.270 nan 0.000 0.391 164 L N 0.476 121.814 121.223 0.192 0.000 2.675 164 L HA 0.362 4.702 4.340 -0.000 0.000 0.190 164 L C 0.134 177.056 176.870 0.087 0.000 1.372 164 L CA -0.345 54.596 54.840 0.169 0.000 2.736 164 L CB -0.196 41.956 42.059 0.155 0.000 2.582 164 L HN 0.672 nan 8.230 nan 0.000 1.043 165 E N 0.000 120.237 120.200 0.061 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.422 56.400 0.037 0.000 0.976 165 E CB 0.000 29.716 29.700 0.026 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440