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 2z3f_1_F DATA FIRST_RESID 3 DATA SEQUENCE IVNILSVNVL NNPAKFSDPY KFEITFECLE PLKSDLEWKL TYVGSATSQS DATA SEQUENCE YDQILDTLLV GPIPIGINKF VFEADPPNID LLPQLSDVLG VTVILLSCAY DATA SEQUENCE EDNEFVRVGY YVNNEMEGLN LQEMDDAEIK KVKVDISKVW RSILAEKPRV DATA SEQUENCE TRFNIQWDN 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.706 176.117 -0.685 0.000 1.063 3 I CA 0.000 60.803 61.300 -0.828 0.000 1.566 3 I CB 0.000 36.961 38.000 -1.732 0.000 1.214 4 V N 3.913 123.461 119.914 -0.611 0.000 2.531 4 V HA 0.589 4.709 4.120 0.000 0.000 0.301 4 V C -0.719 175.432 176.094 0.094 0.000 1.034 4 V CA -0.564 61.614 62.300 -0.204 0.000 0.865 4 V CB 2.464 34.156 31.823 -0.219 0.000 0.995 4 V HN 0.174 nan 8.190 nan 0.000 0.424 5 N N 4.103 122.920 118.700 0.195 0.000 2.296 5 N HA 0.588 5.328 4.740 0.000 0.000 0.294 5 N C -0.914 174.787 175.510 0.318 0.000 1.033 5 N CA -0.453 52.729 53.050 0.221 0.000 0.839 5 N CB 2.849 41.409 38.487 0.122 0.000 1.395 5 N HN 0.521 nan 8.380 nan 0.000 0.479 6 I N 2.424 123.182 120.570 0.313 0.000 2.395 6 I HA 0.146 4.316 4.170 0.000 0.000 0.289 6 I C 1.348 177.592 176.117 0.212 0.000 1.023 6 I CA -0.222 61.276 61.300 0.329 0.000 1.350 6 I CB 1.044 39.236 38.000 0.319 0.000 1.409 6 I HN 0.387 nan 8.210 nan 0.000 0.507 7 L N 4.424 125.758 121.223 0.186 0.000 2.388 7 L HA 0.187 4.527 4.340 0.000 0.000 0.209 7 L C 0.555 177.483 176.870 0.097 0.000 1.061 7 L CA 0.312 55.221 54.840 0.115 0.000 0.834 7 L CB 0.074 42.183 42.059 0.083 0.000 1.029 7 L HN 0.737 nan 8.230 nan 0.000 0.473 8 S N -0.514 115.247 115.700 0.102 0.000 2.533 8 S HA 0.559 5.029 4.470 0.000 0.000 0.271 8 S C -1.057 173.593 174.600 0.084 0.000 1.143 8 S CA -0.720 57.532 58.200 0.086 0.000 0.891 8 S CB 2.288 65.523 63.200 0.058 0.000 1.105 8 S HN -0.061 nan 8.310 nan 0.000 0.468 9 V N 1.478 121.459 119.914 0.111 0.000 2.588 9 V HA 0.881 5.001 4.120 0.000 0.000 0.304 9 V C -1.364 174.798 176.094 0.113 0.000 1.042 9 V CA -0.527 61.837 62.300 0.107 0.000 0.877 9 V CB 1.595 33.505 31.823 0.145 0.000 0.996 9 V HN 1.125 nan 8.190 nan 0.000 0.425 10 N N 4.603 123.347 118.700 0.074 0.000 2.410 10 N HA 0.486 5.226 4.740 0.000 0.000 0.287 10 N C -1.261 174.241 175.510 -0.013 0.000 1.044 10 N CA -0.460 52.609 53.050 0.032 0.000 0.881 10 N CB 2.237 40.729 38.487 0.008 0.000 1.405 10 N HN 0.603 nan 8.380 nan 0.000 0.490 11 V N 5.579 125.446 119.914 -0.079 0.000 2.405 11 V HA 0.112 4.232 4.120 0.000 0.000 0.264 11 V C 1.733 177.737 176.094 -0.152 0.000 1.048 11 V CA -0.270 61.897 62.300 -0.222 0.000 0.966 11 V CB 0.337 31.991 31.823 -0.282 0.000 1.015 11 V HN 0.722 nan 8.190 nan 0.000 0.477 12 L N 3.765 124.892 121.223 -0.160 0.000 2.056 12 L HA -0.009 4.331 4.340 0.000 0.000 0.207 12 L C 1.094 177.908 176.870 -0.093 0.000 1.078 12 L CA 0.921 55.700 54.840 -0.102 0.000 0.749 12 L CB -0.215 41.791 42.059 -0.088 0.000 0.901 12 L HN 0.862 nan 8.230 nan 0.000 0.433 13 N N 0.382 119.005 118.700 -0.129 0.000 2.707 13 N HA 0.187 4.927 4.740 0.000 0.000 0.235 13 N C -1.241 174.219 175.510 -0.082 0.000 1.028 13 N CA -0.190 52.803 53.050 -0.095 0.000 0.906 13 N CB 1.004 39.419 38.487 -0.120 0.000 1.131 13 N HN 0.056 nan 8.380 nan 0.000 0.509 14 N N 1.881 120.565 118.700 -0.026 0.000 2.425 14 N HA 0.431 5.171 4.740 0.000 0.000 0.289 14 N C -2.584 172.958 175.510 0.054 0.000 1.074 14 N CA -0.866 52.189 53.050 0.008 0.000 0.905 14 N CB 2.127 40.599 38.487 -0.025 0.000 1.586 14 N HN 0.332 nan 8.380 nan 0.000 0.490 15 P HA 0.607 nan 4.420 nan 0.000 0.277 15 P C -1.400 176.097 177.300 0.328 0.000 1.276 15 P CA -0.564 62.665 63.100 0.216 0.000 0.788 15 P CB 0.973 32.837 31.700 0.273 0.000 1.114 16 A N -0.423 122.570 122.820 0.288 0.000 2.609 16 A HA 0.470 4.790 4.320 0.000 0.000 0.291 16 A C -0.713 176.512 177.584 -0.598 0.000 1.096 16 A CA -0.898 51.056 52.037 -0.140 0.000 0.684 16 A CB 1.014 19.870 19.000 -0.240 0.000 1.282 16 A HN 0.459 nan 8.150 nan 0.000 0.412 17 K N 0.340 120.035 120.400 -1.175 0.000 2.436 17 K HA 0.111 4.431 4.320 0.000 0.000 0.275 17 K C 0.655 176.970 176.600 -0.476 0.000 0.999 17 K CA 0.070 55.730 56.287 -1.045 0.000 0.980 17 K CB 0.202 32.192 32.500 -0.850 0.000 0.919 17 K HN 0.635 nan 8.250 nan 0.000 0.484 18 F N 2.515 122.222 119.950 -0.404 0.000 2.111 18 F HA -0.328 4.199 4.527 0.000 0.000 0.300 18 F C 1.960 177.581 175.800 -0.298 0.000 1.088 18 F CA 2.309 60.158 58.000 -0.252 0.000 1.243 18 F CB 0.027 38.935 39.000 -0.154 0.000 0.996 18 F HN 0.577 nan 8.300 nan 0.000 0.483 19 S N -1.704 113.919 115.700 -0.128 0.000 2.556 19 S HA 0.120 4.590 4.470 0.000 0.000 0.216 19 S C 0.037 174.468 174.600 -0.281 0.000 0.970 19 S CA -0.468 57.632 58.200 -0.167 0.000 0.912 19 S CB -0.465 62.721 63.200 -0.022 0.000 0.790 19 S HN 0.158 nan 8.310 nan 0.000 0.504 20 D N 4.200 124.373 120.400 -0.378 0.000 2.382 20 D HA 0.367 5.008 4.640 0.000 0.000 0.245 20 D C -2.444 173.580 176.300 -0.460 0.000 1.120 20 D CA -1.510 52.272 54.000 -0.365 0.000 0.890 20 D CB 0.688 41.260 40.800 -0.381 0.000 1.201 20 D HN 0.171 nan 8.370 nan 0.000 0.433 21 P HA 0.002 nan 4.420 nan 0.000 0.269 21 P C -0.682 176.369 177.300 -0.416 0.000 1.217 21 P CA 0.102 63.012 63.100 -0.316 0.000 0.783 21 P CB 0.197 31.811 31.700 -0.143 0.000 0.898 22 Y N 0.442 120.609 120.300 -0.222 0.000 2.336 22 Y HA 0.290 4.840 4.550 0.000 0.000 0.335 22 Y C 1.080 176.793 175.900 -0.312 0.000 1.046 22 Y CA 0.220 58.121 58.100 -0.331 0.000 1.198 22 Y CB 0.868 39.166 38.460 -0.270 0.000 1.182 22 Y HN 0.053 nan 8.280 nan 0.000 0.502 23 K N 4.932 125.171 120.400 -0.269 0.000 2.449 23 K HA 0.385 4.705 4.320 0.000 0.000 0.257 23 K C -1.644 174.784 176.600 -0.287 0.000 0.989 23 K CA -0.429 55.750 56.287 -0.180 0.000 0.916 23 K CB 0.876 33.302 32.500 -0.123 0.000 1.136 23 K HN 0.423 nan 8.250 nan 0.000 0.439 24 F N 1.498 121.400 119.950 -0.079 0.000 2.427 24 F HA 0.217 4.744 4.527 0.000 0.000 0.346 24 F C 0.627 176.328 175.800 -0.166 0.000 1.120 24 F CA -0.745 57.180 58.000 -0.125 0.000 1.033 24 F CB 1.501 40.413 39.000 -0.146 0.000 1.126 24 F HN 0.406 nan 8.300 nan 0.000 0.462 25 E N 4.810 125.002 120.200 -0.014 0.000 2.055 25 E HA 0.440 4.790 4.350 0.000 0.000 0.274 25 E C -1.039 175.449 176.600 -0.186 0.000 0.949 25 E CA -0.280 56.045 56.400 -0.124 0.000 0.775 25 E CB 0.602 30.262 29.700 -0.068 0.000 1.097 25 E HN 0.559 nan 8.360 nan 0.000 0.404 26 I N 3.496 123.793 120.570 -0.455 0.000 2.377 26 I HA 0.251 4.421 4.170 0.000 0.000 0.293 26 I C -0.170 175.806 176.117 -0.236 0.000 0.987 26 I CA -0.463 60.577 61.300 -0.433 0.000 1.185 26 I CB 2.129 39.583 38.000 -0.910 0.000 1.341 26 I HN 0.379 nan 8.210 nan 0.000 0.455 27 T N 6.658 121.214 114.554 0.002 0.000 2.807 27 T HA 0.657 5.007 4.350 0.000 0.000 0.279 27 T C -0.689 174.162 174.700 0.251 0.000 0.993 27 T CA -0.411 61.738 62.100 0.082 0.000 0.970 27 T CB 0.922 69.799 68.868 0.015 0.000 0.950 27 T HN 0.410 nan 8.240 nan 0.000 0.441 28 F N 0.276 120.313 119.950 0.145 0.000 2.664 28 F HA 0.863 5.390 4.527 0.000 0.000 0.317 28 F C -0.666 175.214 175.800 0.133 0.000 1.108 28 F CA -1.296 56.817 58.000 0.188 0.000 0.957 28 F CB 1.597 40.797 39.000 0.332 0.000 1.365 28 F HN 0.481 nan 8.300 nan 0.000 0.475 29 E N 0.880 121.222 120.200 0.237 0.000 2.288 29 E HA 0.625 4.975 4.350 0.000 0.000 0.268 29 E C -2.071 174.625 176.600 0.160 0.000 0.885 29 E CA -0.793 55.651 56.400 0.072 0.000 0.767 29 E CB 2.324 32.043 29.700 0.033 0.000 1.220 29 E HN 0.994 nan 8.360 nan 0.000 0.427 30 C N 5.080 124.418 119.300 0.063 0.000 2.811 30 C HA 0.401 4.861 4.460 0.000 0.000 0.352 30 C C 0.324 175.283 174.990 -0.052 0.000 1.098 30 C CA -0.483 58.540 59.018 0.008 0.000 1.295 30 C CB 0.241 28.048 27.740 0.112 0.000 1.758 30 C HN 0.990 nan 8.230 nan 0.000 0.488 31 L N 3.132 124.287 121.223 -0.112 0.000 2.554 31 L HA 0.243 4.583 4.340 0.000 0.000 0.225 31 L C 1.015 177.833 176.870 -0.086 0.000 1.104 31 L CA 0.498 55.284 54.840 -0.090 0.000 0.866 31 L CB -0.110 41.894 42.059 -0.092 0.000 1.047 31 L HN 0.760 nan 8.230 nan 0.000 0.468 32 E N 0.525 120.657 120.200 -0.114 0.000 2.207 32 E HA 0.359 4.709 4.350 0.000 0.000 0.270 32 E C -2.575 173.996 176.600 -0.048 0.000 0.927 32 E CA -2.637 53.713 56.400 -0.083 0.000 0.799 32 E CB 1.186 30.823 29.700 -0.105 0.000 1.172 32 E HN -0.196 nan 8.360 nan 0.000 0.404 33 P HA 0.153 nan 4.420 nan 0.000 0.266 33 P C -0.294 177.030 177.300 0.040 0.000 1.586 33 P CA -0.205 62.907 63.100 0.020 0.000 1.088 33 P CB 0.113 31.826 31.700 0.022 0.000 1.584 34 L N 3.123 124.377 121.223 0.052 0.000 2.483 34 L HA 0.034 4.374 4.340 0.000 0.000 0.276 34 L C 2.010 178.987 176.870 0.179 0.000 1.213 34 L CA 0.072 54.979 54.840 0.111 0.000 0.843 34 L CB 0.132 42.256 42.059 0.108 0.000 1.107 34 L HN 0.264 nan 8.230 nan 0.000 0.487 35 K N 0.790 121.325 120.400 0.224 0.000 2.057 35 K HA -0.041 4.279 4.320 0.000 0.000 0.207 35 K C 0.534 177.219 176.600 0.142 0.000 1.049 35 K CA 0.932 57.314 56.287 0.158 0.000 0.931 35 K CB -0.002 32.575 32.500 0.129 0.000 0.714 35 K HN 0.579 nan 8.250 nan 0.000 0.440 36 S N 0.335 116.160 115.700 0.210 0.000 2.747 36 S HA 0.200 4.670 4.470 0.000 0.000 0.300 36 S C -0.515 174.175 174.600 0.151 0.000 1.121 36 S CA -0.967 57.249 58.200 0.027 0.000 0.995 36 S CB 1.295 64.279 63.200 -0.360 0.000 1.113 36 S HN 0.041 nan 8.310 nan 0.000 0.547 37 D N 1.089 121.506 120.400 0.029 0.000 2.357 37 D HA 0.275 4.915 4.640 0.000 0.000 0.242 37 D C -0.239 176.129 176.300 0.115 0.000 1.153 37 D CA 0.008 54.045 54.000 0.062 0.000 0.918 37 D CB 0.395 41.192 40.800 -0.005 0.000 1.181 37 D HN 0.259 nan 8.370 nan 0.000 0.435 38 L N 1.437 122.734 121.223 0.124 0.000 2.331 38 L HA 0.188 4.528 4.340 0.000 0.000 0.278 38 L C 0.531 177.367 176.870 -0.058 0.000 1.106 38 L CA -0.146 54.740 54.840 0.078 0.000 0.824 38 L CB 0.520 42.610 42.059 0.052 0.000 1.142 38 L HN 0.164 nan 8.230 nan 0.000 0.443 39 E N 2.769 122.876 120.200 -0.155 0.000 2.055 39 E HA 0.215 4.565 4.350 0.000 0.000 0.274 39 E C -1.400 175.039 176.600 -0.269 0.000 0.949 39 E CA -0.283 56.023 56.400 -0.156 0.000 0.775 39 E CB 0.787 30.413 29.700 -0.124 0.000 1.097 39 E HN 0.296 nan 8.360 nan 0.000 0.404 40 W N 2.594 123.802 121.300 -0.153 0.000 2.516 40 W HA 0.488 5.148 4.660 0.000 0.000 0.343 40 W C 0.146 176.641 176.519 -0.040 0.000 1.094 40 W CA -0.586 56.678 57.345 -0.135 0.000 1.250 40 W CB 1.247 30.553 29.460 -0.257 0.000 1.308 40 W HN 0.193 nan 8.180 nan 0.000 0.588 41 K N 2.005 122.647 120.400 0.404 0.000 2.525 41 K HA 0.612 4.932 4.320 0.000 0.000 0.254 41 K C -2.239 174.576 176.600 0.357 0.000 0.934 41 K CA -0.913 55.574 56.287 0.334 0.000 0.802 41 K CB 1.768 34.341 32.500 0.122 0.000 1.295 41 K HN 0.464 nan 8.250 nan 0.000 0.433 42 L N 2.446 123.816 121.223 0.245 0.000 2.409 42 L HA 0.541 4.881 4.340 0.000 0.000 0.272 42 L C -1.465 175.410 176.870 0.009 0.000 0.980 42 L CA 0.114 54.967 54.840 0.021 0.000 0.826 42 L CB 2.325 44.258 42.059 -0.210 0.000 1.268 42 L HN 0.622 nan 8.230 nan 0.000 0.407 43 T N 4.043 118.593 114.554 -0.008 0.000 2.792 43 T HA 0.315 4.666 4.350 0.000 0.000 0.280 43 T C -1.305 173.413 174.700 0.030 0.000 0.990 43 T CA -0.117 62.000 62.100 0.028 0.000 0.960 43 T CB 0.684 69.565 68.868 0.023 0.000 0.939 43 T HN 0.389 nan 8.240 nan 0.000 0.439 44 Y N 3.725 124.006 120.300 -0.032 0.000 2.327 44 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 44 Y C -0.417 175.508 175.900 0.041 0.000 1.035 44 Y CA -0.687 57.410 58.100 -0.006 0.000 1.165 44 Y CB 0.675 39.151 38.460 0.027 0.000 1.181 44 Y HN 0.359 nan 8.280 nan 0.000 0.494 45 V N 7.879 127.561 119.914 -0.387 0.000 2.353 45 V HA 0.205 4.325 4.120 0.000 0.000 0.264 45 V C 0.921 176.832 176.094 -0.303 0.000 1.049 45 V CA 0.625 62.792 62.300 -0.222 0.000 0.896 45 V CB 0.625 32.358 31.823 -0.150 0.000 1.025 45 V HN 1.124 nan 8.190 nan 0.000 0.475 46 G N 3.307 112.128 108.800 0.035 0.000 2.492 46 G HA2 -0.001 3.959 3.960 0.000 0.000 0.214 46 G HA3 -0.001 3.959 3.960 0.000 0.000 0.214 46 G C 0.708 175.651 174.900 0.072 0.000 1.147 46 G CA 0.660 45.882 45.100 0.204 0.000 0.809 46 G HN 0.647 nan 8.290 nan 0.000 0.533 47 S N -0.562 115.188 115.700 0.083 0.000 2.605 47 S HA 0.598 5.068 4.470 0.000 0.000 0.308 47 S C 1.081 175.707 174.600 0.043 0.000 1.113 47 S CA 0.242 58.462 58.200 0.033 0.000 1.049 47 S CB 1.518 64.764 63.200 0.076 0.000 1.001 47 S HN 0.401 nan 8.310 nan 0.000 0.480 48 A N 3.903 126.734 122.820 0.018 0.000 1.972 48 A HA -0.029 4.291 4.320 0.000 0.000 0.219 48 A C 2.228 179.834 177.584 0.036 0.000 1.169 48 A CA 2.324 54.375 52.037 0.024 0.000 0.635 48 A CB -1.431 17.586 19.000 0.029 0.000 0.810 48 A HN 1.055 nan 8.150 nan 0.000 0.446 49 T N -2.518 112.060 114.554 0.041 0.000 2.668 49 T HA 0.013 4.363 4.350 0.000 0.000 0.258 49 T C 1.267 176.004 174.700 0.062 0.000 1.051 49 T CA 1.268 63.396 62.100 0.046 0.000 1.155 49 T CB -0.743 68.150 68.868 0.043 0.000 0.864 49 T HN 0.480 nan 8.240 nan 0.000 0.413 50 S N 0.495 116.254 115.700 0.097 0.000 2.508 50 S HA 0.294 4.764 4.470 0.000 0.000 0.284 50 S C 0.703 175.386 174.600 0.137 0.000 1.192 50 S CA -0.675 57.599 58.200 0.123 0.000 1.070 50 S CB 1.462 64.771 63.200 0.181 0.000 1.004 50 S HN 0.564 nan 8.310 nan 0.000 0.493 51 Q N 3.059 122.907 119.800 0.080 0.000 2.444 51 Q HA 0.060 4.400 4.340 0.000 0.000 0.206 51 Q C 1.090 177.114 176.000 0.040 0.000 0.948 51 Q CA 0.571 56.409 55.803 0.058 0.000 0.946 51 Q CB -0.040 28.713 28.738 0.024 0.000 1.027 51 Q HN 0.815 nan 8.270 nan 0.000 0.513 52 S N -0.530 115.175 115.700 0.007 0.000 2.522 52 S HA -0.037 4.433 4.470 0.000 0.000 0.227 52 S C 0.335 174.781 174.600 -0.257 0.000 0.986 52 S CA 0.415 58.525 58.200 -0.151 0.000 0.929 52 S CB 0.050 63.080 63.200 -0.284 0.000 0.769 52 S HN 0.478 nan 8.310 nan 0.000 0.529 53 Y N 1.254 121.583 120.300 0.048 0.000 2.485 53 Y HA 0.264 4.814 4.550 0.000 0.000 0.260 53 Y C 0.031 175.990 175.900 0.098 0.000 1.173 53 Y CA -1.024 57.120 58.100 0.074 0.000 1.252 53 Y CB 0.053 38.562 38.460 0.082 0.000 1.123 53 Y HN 0.058 nan 8.280 nan 0.000 0.524 54 D N 1.586 122.097 120.400 0.185 0.000 2.455 54 D HA 0.031 4.671 4.640 0.000 0.000 0.241 54 D C -0.246 176.145 176.300 0.151 0.000 1.138 54 D CA 0.634 54.722 54.000 0.147 0.000 0.877 54 D CB 0.571 41.418 40.800 0.078 0.000 1.187 54 D HN 0.297 nan 8.370 nan 0.000 0.451 55 Q N 1.492 121.405 119.800 0.188 0.000 2.327 55 Q HA 0.413 4.753 4.340 0.000 0.000 0.270 55 Q C -0.338 175.736 176.000 0.123 0.000 1.022 55 Q CA -0.543 55.354 55.803 0.156 0.000 0.773 55 Q CB 1.825 30.674 28.738 0.186 0.000 1.251 55 Q HN 0.400 nan 8.270 nan 0.000 0.457 56 I N 4.353 124.975 120.570 0.087 0.000 2.471 56 I HA -0.095 4.075 4.170 0.000 0.000 0.294 56 I C 1.203 177.372 176.117 0.087 0.000 1.123 56 I CA 0.188 61.536 61.300 0.080 0.000 1.336 56 I CB 0.301 38.340 38.000 0.065 0.000 1.430 56 I HN 0.649 nan 8.210 nan 0.000 0.533 57 L N 4.533 125.809 121.223 0.088 0.000 2.046 57 L HA -0.028 4.312 4.340 0.000 0.000 0.208 57 L C 0.554 177.485 176.870 0.102 0.000 1.077 57 L CA 1.333 56.223 54.840 0.084 0.000 0.747 57 L CB -0.265 41.834 42.059 0.067 0.000 0.896 57 L HN 0.647 nan 8.230 nan 0.000 0.432 58 D N -1.951 118.534 120.400 0.142 0.000 2.694 58 D HA 0.291 4.931 4.640 0.000 0.000 0.260 58 D C -1.130 175.380 176.300 0.350 0.000 1.250 58 D CA -0.084 54.051 54.000 0.226 0.000 0.763 58 D CB 2.069 43.025 40.800 0.259 0.000 1.311 58 D HN -0.043 nan 8.370 nan 0.000 0.420 59 T N -1.225 113.518 114.554 0.316 0.000 2.906 59 T HA 0.776 5.126 4.350 0.000 0.000 0.295 59 T C -1.166 173.601 174.700 0.112 0.000 1.061 59 T CA -0.805 61.436 62.100 0.234 0.000 1.000 59 T CB 2.010 70.949 68.868 0.117 0.000 1.103 59 T HN 0.267 nan 8.240 nan 0.000 0.486 60 L N 1.577 122.753 121.223 -0.078 0.000 2.543 60 L HA 0.601 4.941 4.340 0.000 0.000 0.265 60 L C -1.708 175.087 176.870 -0.124 0.000 0.945 60 L CA -0.751 53.982 54.840 -0.178 0.000 0.869 60 L CB 1.729 43.487 42.059 -0.502 0.000 1.294 60 L HN 0.840 nan 8.230 nan 0.000 0.405 61 L N 5.146 126.319 121.223 -0.084 0.000 2.350 61 L HA 0.688 5.028 4.340 0.000 0.000 0.275 61 L C -0.638 176.158 176.870 -0.122 0.000 1.099 61 L CA -0.792 54.008 54.840 -0.067 0.000 0.808 61 L CB 1.593 43.624 42.059 -0.046 0.000 1.149 61 L HN 0.369 nan 8.230 nan 0.000 0.442 62 V N 1.980 121.827 119.914 -0.113 0.000 2.482 62 V HA 0.897 5.017 4.120 0.000 0.000 0.295 62 V C 0.174 176.249 176.094 -0.032 0.000 1.026 62 V CA -0.294 61.893 62.300 -0.189 0.000 0.856 62 V CB 1.436 32.962 31.823 -0.496 0.000 1.001 62 V HN 0.973 nan 8.190 nan 0.000 0.424 63 G N 5.046 113.844 108.800 -0.003 0.000 2.451 63 G HA2 0.677 4.637 3.960 0.000 0.000 0.292 63 G HA3 0.677 4.637 3.960 0.000 0.000 0.292 63 G C -3.266 171.660 174.900 0.044 0.000 1.427 63 G CA -0.609 44.522 45.100 0.051 0.000 0.792 63 G HN 0.574 nan 8.290 nan 0.000 0.498 64 P HA 0.585 nan 4.420 nan 0.000 0.278 64 P C -0.676 176.690 177.300 0.109 0.000 1.258 64 P CA -0.579 62.568 63.100 0.079 0.000 0.811 64 P CB 1.204 32.942 31.700 0.064 0.000 1.063 65 I N 3.138 123.790 120.570 0.137 0.000 2.291 65 I HA 0.234 4.404 4.170 0.000 0.000 0.290 65 I C -1.981 174.210 176.117 0.123 0.000 1.050 65 I CA -2.604 58.803 61.300 0.179 0.000 1.245 65 I CB 0.333 38.466 38.000 0.220 0.000 1.405 65 I HN 0.247 nan 8.210 nan 0.000 0.478 66 P HA 0.388 nan 4.420 nan 0.000 0.278 66 P C 0.034 177.357 177.300 0.038 0.000 1.258 66 P CA -0.611 62.520 63.100 0.052 0.000 0.811 66 P CB 1.337 33.057 31.700 0.034 0.000 1.063 67 I N 0.294 120.871 120.570 0.011 0.000 2.813 67 I HA 0.380 4.550 4.170 0.000 0.000 0.287 67 I C 1.394 177.496 176.117 -0.024 0.000 1.196 67 I CA 1.294 62.588 61.300 -0.010 0.000 1.421 67 I CB -0.519 37.469 38.000 -0.019 0.000 1.365 67 I HN 0.734 nan 8.210 nan 0.000 0.591 68 G N 5.675 114.451 108.800 -0.040 0.000 2.316 68 G HA2 -0.002 3.958 3.960 0.000 0.000 0.349 68 G HA3 -0.002 3.958 3.960 0.000 0.000 0.349 68 G C -1.176 173.659 174.900 -0.108 0.000 1.274 68 G CA -0.988 44.075 45.100 -0.062 0.000 1.018 68 G HN 0.497 nan 8.290 nan 0.000 0.486 69 I N 2.275 122.768 120.570 -0.129 0.000 2.362 69 I HA 0.394 4.564 4.170 0.000 0.000 0.289 69 I C -0.331 175.636 176.117 -0.251 0.000 0.994 69 I CA -0.834 60.352 61.300 -0.190 0.000 1.158 69 I CB 1.537 39.471 38.000 -0.109 0.000 1.315 69 I HN 0.413 nan 8.210 nan 0.000 0.451 70 N N 6.542 124.942 118.700 -0.500 0.000 2.577 70 N HA 0.633 5.373 4.740 0.000 0.000 0.285 70 N C -1.268 174.010 175.510 -0.387 0.000 1.309 70 N CA -0.866 51.929 53.050 -0.425 0.000 0.798 70 N CB 2.840 41.073 38.487 -0.423 0.000 1.463 70 N HN 0.517 nan 8.380 nan 0.000 0.518 71 K N -0.811 119.552 120.400 -0.062 0.000 2.555 71 K HA 0.676 4.996 4.320 0.000 0.000 0.279 71 K C -1.609 175.170 176.600 0.299 0.000 0.986 71 K CA -0.813 55.537 56.287 0.104 0.000 0.880 71 K CB 1.941 34.438 32.500 -0.005 0.000 1.474 71 K HN 0.511 nan 8.250 nan 0.000 0.433 72 F N -1.939 118.045 119.950 0.057 0.000 2.686 72 F HA 0.628 5.155 4.527 0.000 0.000 0.311 72 F C -1.706 174.101 175.800 0.012 0.000 1.128 72 F CA -1.393 56.624 58.000 0.029 0.000 0.946 72 F CB 1.128 40.140 39.000 0.020 0.000 1.336 72 F HN 0.149 nan 8.300 nan 0.000 0.457 73 V N 2.661 122.659 119.914 0.140 0.000 2.439 73 V HA 0.335 4.455 4.120 0.000 0.000 0.282 73 V C -0.983 175.295 176.094 0.308 0.000 1.039 73 V CA -0.422 61.927 62.300 0.082 0.000 0.913 73 V CB 1.319 33.203 31.823 0.102 0.000 0.983 73 V HN 0.627 nan 8.190 nan 0.000 0.460 74 F N 5.004 124.981 119.950 0.045 0.000 2.375 74 F HA 0.485 5.012 4.527 0.000 0.000 0.361 74 F C 0.052 175.956 175.800 0.174 0.000 1.117 74 F CA -1.685 56.418 58.000 0.171 0.000 1.037 74 F CB 1.204 40.280 39.000 0.127 0.000 1.192 74 F HN 0.649 nan 8.300 nan 0.000 0.452 75 E N 4.862 125.351 120.200 0.481 0.000 2.081 75 E HA 0.651 5.001 4.350 0.000 0.000 0.276 75 E C -1.439 175.254 176.600 0.155 0.000 0.950 75 E CA -0.482 56.037 56.400 0.198 0.000 0.776 75 E CB 0.880 30.670 29.700 0.151 0.000 1.094 75 E HN 0.682 nan 8.360 nan 0.000 0.402 76 A N 4.627 127.433 122.820 -0.023 0.000 2.337 76 A HA 0.400 4.720 4.320 0.000 0.000 0.329 76 A C -0.575 177.059 177.584 0.083 0.000 1.146 76 A CA -0.918 51.102 52.037 -0.028 0.000 0.800 76 A CB 0.976 19.812 19.000 -0.273 0.000 1.220 76 A HN 0.710 nan 8.150 nan 0.000 0.472 77 D N 2.466 122.915 120.400 0.082 0.000 2.368 77 D HA 0.299 4.939 4.640 0.000 0.000 0.240 77 D C -2.070 174.264 176.300 0.057 0.000 1.169 77 D CA -0.416 53.608 54.000 0.040 0.000 0.906 77 D CB 0.504 41.327 40.800 0.038 0.000 1.187 77 D HN 0.332 nan 8.370 nan 0.000 0.435 78 P HA 0.252 nan 4.420 nan 0.000 0.276 78 P C -2.673 174.562 177.300 -0.107 0.000 1.261 78 P CA -1.283 61.710 63.100 -0.178 0.000 0.800 78 P CB -0.335 31.171 31.700 -0.324 0.000 1.066 79 P HA 0.126 nan 4.420 nan 0.000 0.272 79 P C -0.149 177.101 177.300 -0.084 0.000 1.223 79 P CA 0.034 62.972 63.100 -0.270 0.000 0.784 79 P CB 0.143 31.357 31.700 -0.811 0.000 0.923 80 N N 2.252 120.936 118.700 -0.027 0.000 2.414 80 N HA 0.092 4.832 4.740 0.000 0.000 0.256 80 N C 0.973 176.514 175.510 0.052 0.000 1.029 80 N CA -0.366 52.702 53.050 0.031 0.000 0.948 80 N CB 0.284 38.792 38.487 0.034 0.000 1.102 80 N HN 0.445 nan 8.380 nan 0.000 0.496 81 I N 1.099 121.706 120.570 0.061 0.000 2.761 81 I HA -0.044 4.126 4.170 0.000 0.000 0.261 81 I C 0.329 176.462 176.117 0.027 0.000 1.198 81 I CA 1.065 62.383 61.300 0.031 0.000 1.482 81 I CB 0.173 38.153 38.000 -0.032 0.000 1.100 81 I HN 0.235 nan 8.210 nan 0.000 0.445 82 D N 1.699 122.120 120.400 0.035 0.000 2.264 82 D HA -0.047 4.593 4.640 0.000 0.000 0.208 82 D C 2.074 178.419 176.300 0.075 0.000 0.966 82 D CA 1.170 55.195 54.000 0.042 0.000 0.864 82 D CB 0.052 40.873 40.800 0.036 0.000 0.933 82 D HN 0.483 nan 8.370 nan 0.000 0.499 83 L N 0.194 121.476 121.223 0.098 0.000 2.592 83 L HA 0.160 4.500 4.340 0.000 0.000 0.227 83 L C 0.752 177.772 176.870 0.249 0.000 1.127 83 L CA -0.116 54.821 54.840 0.161 0.000 0.884 83 L CB 0.098 42.242 42.059 0.142 0.000 1.065 83 L HN -0.147 nan 8.230 nan 0.000 0.457 84 L N 0.464 121.783 121.223 0.160 0.000 2.436 84 L HA 0.130 4.470 4.340 0.000 0.000 0.265 84 L C -0.972 175.891 176.870 -0.011 0.000 1.168 84 L CA -1.477 53.424 54.840 0.101 0.000 0.815 84 L CB 0.173 42.273 42.059 0.068 0.000 1.109 84 L HN -0.160 nan 8.230 nan 0.000 0.462 85 P HA -0.114 nan 4.420 nan 0.000 0.214 85 P C -0.384 176.841 177.300 -0.125 0.000 1.163 85 P CA 1.321 64.194 63.100 -0.379 0.000 0.883 85 P CB 0.265 31.555 31.700 -0.683 0.000 0.788 86 Q N -2.412 117.325 119.800 -0.105 0.000 2.458 86 Q HA 0.345 4.685 4.340 0.000 0.000 0.282 86 Q C 0.370 176.344 176.000 -0.043 0.000 1.106 86 Q CA -0.908 54.864 55.803 -0.052 0.000 0.814 86 Q CB 1.435 30.145 28.738 -0.046 0.000 1.425 86 Q HN -0.181 nan 8.270 nan 0.000 0.437 87 L N 1.275 122.473 121.223 -0.042 0.000 2.093 87 L HA -0.118 4.222 4.340 0.000 0.000 0.208 87 L C 2.005 178.835 176.870 -0.067 0.000 1.085 87 L CA 2.423 57.225 54.840 -0.064 0.000 0.755 87 L CB -0.465 41.554 42.059 -0.068 0.000 0.904 87 L HN 0.836 nan 8.230 nan 0.000 0.435 88 S N -1.861 113.812 115.700 -0.045 0.000 2.507 88 S HA -0.133 4.337 4.470 0.000 0.000 0.235 88 S C 1.499 176.093 174.600 -0.011 0.000 0.988 88 S CA 0.899 59.080 58.200 -0.032 0.000 0.944 88 S CB -0.709 62.478 63.200 -0.022 0.000 0.762 88 S HN 0.490 nan 8.310 nan 0.000 0.526 89 D N 1.966 122.363 120.400 -0.005 0.000 2.264 89 D HA -0.060 4.580 4.640 0.000 0.000 0.208 89 D C 2.173 178.530 176.300 0.096 0.000 0.966 89 D CA 1.253 55.272 54.000 0.031 0.000 0.864 89 D CB -0.451 40.360 40.800 0.018 0.000 0.933 89 D HN 0.548 nan 8.370 nan 0.000 0.499 90 V N -1.111 118.847 119.914 0.074 0.000 2.568 90 V HA -0.122 3.998 4.120 0.000 0.000 0.253 90 V C 1.128 177.311 176.094 0.149 0.000 1.072 90 V CA 0.729 63.115 62.300 0.144 0.000 1.084 90 V CB -0.912 30.795 31.823 -0.194 0.000 0.676 90 V HN 0.009 nan 8.190 nan 0.000 0.469 91 L N 1.348 122.615 121.223 0.073 0.000 2.418 91 L HA 0.690 5.030 4.340 0.000 0.000 0.265 91 L C 1.137 178.059 176.870 0.088 0.000 1.143 91 L CA 0.754 55.639 54.840 0.074 0.000 0.809 91 L CB 0.391 42.472 42.059 0.036 0.000 1.124 91 L HN 0.569 nan 8.230 nan 0.000 0.456 92 G N 1.464 110.318 108.800 0.090 0.000 2.542 92 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 92 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 92 G C -0.722 174.241 174.900 0.105 0.000 1.286 92 G CA -0.601 44.546 45.100 0.078 0.000 0.904 92 G HN 0.478 nan 8.290 nan 0.000 0.577 93 V N 2.228 122.194 119.914 0.087 0.000 2.406 93 V HA 0.627 4.747 4.120 0.000 0.000 0.272 93 V C 1.089 177.261 176.094 0.131 0.000 1.043 93 V CA 0.753 63.123 62.300 0.116 0.000 0.915 93 V CB 0.417 32.280 31.823 0.066 0.000 0.988 93 V HN 1.454 nan 8.190 nan 0.000 0.466 94 T N 2.370 117.013 114.554 0.149 0.000 2.858 94 T HA 0.832 5.182 4.350 0.000 0.000 0.285 94 T C -0.720 174.015 174.700 0.059 0.000 1.052 94 T CA -0.798 61.342 62.100 0.066 0.000 1.009 94 T CB 1.994 70.864 68.868 0.004 0.000 1.241 94 T HN 0.258 nan 8.240 nan 0.000 0.542 95 V N 1.205 121.063 119.914 -0.093 0.000 2.823 95 V HA 0.700 4.820 4.120 0.000 0.000 0.312 95 V C -0.360 175.631 176.094 -0.172 0.000 1.072 95 V CA -1.053 61.186 62.300 -0.102 0.000 0.937 95 V CB 1.618 33.367 31.823 -0.124 0.000 1.013 95 V HN 1.030 nan 8.190 nan 0.000 0.430 96 I N 1.594 122.113 120.570 -0.085 0.000 2.785 96 I HA 0.749 4.919 4.170 0.000 0.000 0.302 96 I C -1.420 174.671 176.117 -0.042 0.000 1.069 96 I CA -0.975 60.276 61.300 -0.082 0.000 1.045 96 I CB 2.287 40.231 38.000 -0.093 0.000 1.236 96 I HN 0.370 nan 8.210 nan 0.000 0.429 97 L N 4.871 126.063 121.223 -0.052 0.000 2.356 97 L HA 0.532 4.872 4.340 0.000 0.000 0.277 97 L C -0.988 175.865 176.870 -0.028 0.000 0.996 97 L CA -0.723 54.093 54.840 -0.040 0.000 0.822 97 L CB 2.080 44.113 42.059 -0.044 0.000 1.256 97 L HN 0.525 nan 8.230 nan 0.000 0.413 98 L N 3.890 125.109 121.223 -0.008 0.000 2.276 98 L HA 0.588 4.928 4.340 0.000 0.000 0.286 98 L C 0.033 176.946 176.870 0.071 0.000 1.024 98 L CA 0.296 55.148 54.840 0.020 0.000 0.826 98 L CB 1.243 43.273 42.059 -0.048 0.000 1.211 98 L HN 0.718 nan 8.230 nan 0.000 0.422 99 S N 3.718 119.461 115.700 0.072 0.000 2.600 99 S HA 0.724 5.194 4.470 0.000 0.000 0.300 99 S C -0.761 173.668 174.600 -0.285 0.000 1.087 99 S CA -0.818 57.326 58.200 -0.093 0.000 0.965 99 S CB 1.590 64.724 63.200 -0.110 0.000 1.089 99 S HN 0.735 nan 8.310 nan 0.000 0.496 100 C N 1.632 120.486 119.300 -0.743 0.000 2.455 100 C HA 0.918 5.378 4.460 0.000 0.000 0.320 100 C C 0.270 174.728 174.990 -0.888 0.000 1.226 100 C CA 0.099 58.406 59.018 -1.185 0.000 1.569 100 C CB 0.254 26.740 27.740 -2.090 0.000 2.200 100 C HN 1.218 nan 8.230 nan 0.000 0.491 101 A N 3.705 126.252 122.820 -0.455 0.000 2.386 101 A HA 0.829 5.149 4.320 0.000 0.000 0.308 101 A C -1.838 175.812 177.584 0.111 0.000 1.128 101 A CA -0.405 51.554 52.037 -0.130 0.000 0.789 101 A CB 1.126 20.039 19.000 -0.145 0.000 1.325 101 A HN 1.018 nan 8.150 nan 0.000 0.437 102 Y N 0.384 120.662 120.300 -0.037 0.000 2.329 102 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 102 Y C -0.042 175.749 175.900 -0.182 0.000 0.992 102 Y CA -0.167 57.849 58.100 -0.139 0.000 1.151 102 Y CB 1.093 39.336 38.460 -0.362 0.000 1.150 102 Y HN 0.970 nan 8.280 nan 0.000 0.450 103 E N 4.920 124.813 120.200 -0.513 0.000 2.230 103 E HA -0.339 4.011 4.350 0.000 0.000 0.206 103 E C -0.274 176.190 176.600 -0.225 0.000 1.309 103 E CA 1.033 57.192 56.400 -0.402 0.000 0.697 103 E CB -0.619 28.803 29.700 -0.464 0.000 1.146 103 E HN 0.862 nan 8.360 nan 0.000 0.363 104 D N -0.174 120.119 120.400 -0.179 0.000 2.882 104 D HA -0.216 4.424 4.640 0.000 0.000 0.229 104 D C -0.882 175.337 176.300 -0.134 0.000 1.167 104 D CA 1.437 55.354 54.000 -0.137 0.000 0.759 104 D CB -1.170 39.559 40.800 -0.119 0.000 1.088 104 D HN 0.576 nan 8.370 nan 0.000 0.425 105 N N 1.020 119.640 118.700 -0.133 0.000 2.483 105 N HA 0.175 4.915 4.740 0.000 0.000 0.267 105 N C -0.568 174.884 175.510 -0.098 0.000 0.998 105 N CA -0.565 52.405 53.050 -0.134 0.000 0.918 105 N CB 1.524 39.922 38.487 -0.149 0.000 1.215 105 N HN 0.117 nan 8.380 nan 0.000 0.500 106 E N 2.191 122.301 120.200 -0.150 0.000 2.480 106 E HA -0.073 4.277 4.350 0.000 0.000 0.258 106 E C -0.173 176.447 176.600 0.032 0.000 0.984 106 E CA 0.278 56.590 56.400 -0.147 0.000 0.930 106 E CB 0.387 29.945 29.700 -0.236 0.000 0.936 106 E HN 0.623 nan 8.360 nan 0.000 0.466 107 F N 3.428 123.371 119.950 -0.012 0.000 2.727 107 F HA 0.376 4.903 4.527 0.000 0.000 0.302 107 F C -0.270 175.636 175.800 0.177 0.000 1.107 107 F CA -0.492 57.571 58.000 0.105 0.000 1.277 107 F CB 0.606 39.597 39.000 -0.015 0.000 1.079 107 F HN 0.206 nan 8.300 nan 0.000 0.594 108 V N 1.374 121.054 119.914 -0.389 0.000 3.012 108 V HA 0.621 4.742 4.120 0.000 0.000 0.307 108 V C -1.551 174.422 176.094 -0.201 0.000 1.166 108 V CA -0.785 61.360 62.300 -0.258 0.000 0.974 108 V CB 2.354 33.999 31.823 -0.296 0.000 1.040 108 V HN 0.355 nan 8.190 nan 0.000 0.428 109 R N 3.972 124.406 120.500 -0.110 0.000 2.533 109 R HA 0.718 5.058 4.340 0.000 0.000 0.288 109 R C -2.332 173.907 176.300 -0.103 0.000 1.039 109 R CA -0.417 55.644 56.100 -0.065 0.000 0.909 109 R CB 2.239 32.563 30.300 0.039 0.000 1.195 109 R HN 0.579 nan 8.270 nan 0.000 0.438 110 V N 3.625 123.479 119.914 -0.100 0.000 2.326 110 V HA 0.478 4.598 4.120 0.000 0.000 0.281 110 V C 0.563 176.490 176.094 -0.278 0.000 1.015 110 V CA -0.698 61.480 62.300 -0.204 0.000 0.823 110 V CB 1.370 33.112 31.823 -0.135 0.000 1.009 110 V HN 0.877 nan 8.190 nan 0.000 0.436 111 G N 3.277 111.871 108.800 -0.344 0.000 2.400 111 G HA2 0.588 4.548 3.960 0.000 0.000 0.301 111 G HA3 0.588 4.548 3.960 0.000 0.000 0.301 111 G C -1.505 173.097 174.900 -0.496 0.000 1.154 111 G CA -0.193 44.717 45.100 -0.316 0.000 0.852 111 G HN 0.475 nan 8.290 nan 0.000 0.511 112 Y N -0.335 119.828 120.300 -0.227 0.000 2.457 112 Y HA 0.377 4.927 4.550 0.000 0.000 0.343 112 Y C -0.462 175.288 175.900 -0.250 0.000 0.994 112 Y CA -0.738 57.258 58.100 -0.174 0.000 1.031 112 Y CB 1.980 40.426 38.460 -0.023 0.000 1.246 112 Y HN 0.557 nan 8.280 nan 0.000 0.449 113 Y N 1.687 122.098 120.300 0.186 0.000 2.304 113 Y HA 0.564 5.114 4.550 0.000 0.000 0.327 113 Y C -0.190 175.793 175.900 0.140 0.000 1.209 113 Y CA -0.447 57.724 58.100 0.119 0.000 1.299 113 Y CB 1.066 39.576 38.460 0.084 0.000 1.249 113 Y HN 0.213 nan 8.280 nan 0.000 0.519 114 V N 3.207 123.293 119.914 0.287 0.000 2.760 114 V HA 0.293 4.413 4.120 0.000 0.000 0.309 114 V C -0.826 175.392 176.094 0.206 0.000 1.077 114 V CA -1.190 61.242 62.300 0.220 0.000 0.910 114 V CB 1.954 33.902 31.823 0.209 0.000 1.008 114 V HN 0.705 nan 8.190 nan 0.000 0.424 115 N N 3.459 122.266 118.700 0.179 0.000 2.372 115 N HA 0.467 5.207 4.740 0.000 0.000 0.291 115 N C -1.314 174.298 175.510 0.170 0.000 1.024 115 N CA -0.376 52.766 53.050 0.154 0.000 0.873 115 N CB 1.774 40.332 38.487 0.118 0.000 1.206 115 N HN 0.759 nan 8.380 nan 0.000 0.486 116 N N 1.973 120.775 118.700 0.170 0.000 2.314 116 N HA 0.321 5.061 4.740 0.000 0.000 0.294 116 N C -1.093 174.508 175.510 0.151 0.000 1.029 116 N CA -0.431 52.738 53.050 0.198 0.000 0.845 116 N CB 2.223 40.860 38.487 0.250 0.000 1.321 116 N HN 0.472 nan 8.380 nan 0.000 0.481 117 E N 1.348 121.645 120.200 0.162 0.000 2.343 117 E HA 0.392 4.742 4.350 0.000 0.000 0.270 117 E C -0.833 175.848 176.600 0.136 0.000 0.895 117 E CA -0.585 55.887 56.400 0.120 0.000 0.767 117 E CB 3.140 32.897 29.700 0.095 0.000 1.248 117 E HN 0.464 nan 8.360 nan 0.000 0.440 118 M N 1.218 120.872 119.600 0.090 0.000 2.456 118 M HA 0.247 4.727 4.480 0.000 0.000 0.324 118 M C -0.195 176.145 176.300 0.067 0.000 1.124 118 M CA -0.607 54.746 55.300 0.088 0.000 0.959 118 M CB 1.886 34.515 32.600 0.048 0.000 1.692 118 M HN 0.447 nan 8.290 nan 0.000 0.444 119 E N 2.322 122.571 120.200 0.081 0.000 2.452 119 E HA 0.168 4.518 4.350 0.000 0.000 0.261 119 E C 0.843 177.457 176.600 0.024 0.000 0.987 119 E CA 1.439 57.865 56.400 0.043 0.000 0.926 119 E CB 0.282 30.016 29.700 0.056 0.000 0.934 119 E HN 0.935 nan 8.360 nan 0.000 0.452 120 G N 3.207 112.011 108.800 0.007 0.000 2.189 120 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 120 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 120 G C -0.189 174.713 174.900 0.004 0.000 0.975 120 G CA 0.532 45.634 45.100 0.003 0.000 0.644 120 G HN 0.514 nan 8.290 nan 0.000 0.537 121 L N 0.429 121.657 121.223 0.008 0.000 2.341 121 L HA 0.759 5.099 4.340 0.000 0.000 0.278 121 L C -0.450 176.426 176.870 0.009 0.000 1.005 121 L CA -1.270 53.575 54.840 0.009 0.000 0.818 121 L CB 1.742 43.809 42.059 0.013 0.000 1.259 121 L HN 0.048 nan 8.230 nan 0.000 0.418 122 N N 5.108 123.811 118.700 0.005 0.000 2.801 122 N HA 0.187 4.927 4.740 0.000 0.000 0.235 122 N C 0.694 176.208 175.510 0.007 0.000 1.069 122 N CA -0.072 52.981 53.050 0.004 0.000 0.946 122 N CB 0.444 38.932 38.487 0.001 0.000 1.212 122 N HN 0.866 nan 8.380 nan 0.000 0.509 123 L N 1.708 122.937 121.223 0.011 0.000 2.265 123 L HA -0.161 4.179 4.340 0.000 0.000 0.215 123 L C 1.519 178.394 176.870 0.009 0.000 1.117 123 L CA 1.029 55.877 54.840 0.013 0.000 0.782 123 L CB 0.136 42.208 42.059 0.021 0.000 0.914 123 L HN 0.465 nan 8.230 nan 0.000 0.441 124 Q N -0.073 119.731 119.800 0.007 0.000 2.172 124 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 124 Q C 1.755 177.756 176.000 0.001 0.000 0.964 124 Q CA 1.279 57.085 55.803 0.004 0.000 0.855 124 Q CB -0.019 28.720 28.738 0.002 0.000 0.918 124 Q HN 0.593 nan 8.270 nan 0.000 0.444 125 E N -0.973 119.228 120.200 0.001 0.000 2.489 125 E HA 0.044 4.394 4.350 0.000 0.000 0.193 125 E C -0.029 176.571 176.600 0.000 0.000 1.057 125 E CA 0.009 56.409 56.400 0.000 0.000 0.866 125 E CB 0.177 29.876 29.700 -0.001 0.000 0.916 125 E HN 0.202 nan 8.360 nan 0.000 0.500 126 M N 2.202 121.803 119.600 0.002 0.000 2.472 126 M HA 0.267 4.747 4.480 0.000 0.000 0.331 126 M C -0.976 175.324 176.300 0.001 0.000 1.170 126 M CA -1.045 54.256 55.300 0.002 0.000 1.009 126 M CB 1.682 34.284 32.600 0.003 0.000 1.672 126 M HN 0.042 nan 8.290 nan 0.000 0.453 127 D N -0.573 119.827 120.400 0.001 0.000 2.326 127 D HA 0.283 4.923 4.640 0.000 0.000 0.251 127 D C -0.179 176.121 176.300 0.001 0.000 1.023 127 D CA -0.617 53.383 54.000 0.001 0.000 0.966 127 D CB 0.765 41.565 40.800 -0.000 0.000 1.156 127 D HN 0.533 nan 8.370 nan 0.000 0.494 128 D N 0.183 120.584 120.400 0.001 0.000 2.191 128 D HA -0.266 4.374 4.640 0.000 0.000 0.195 128 D C 1.971 178.271 176.300 -0.000 0.000 1.003 128 D CA 2.469 56.470 54.000 0.001 0.000 0.867 128 D CB -0.203 40.597 40.800 0.001 0.000 0.926 128 D HN 0.511 nan 8.370 nan 0.000 0.450 129 A N 0.908 123.728 122.820 -0.001 0.000 1.851 129 A HA -0.286 4.035 4.320 0.000 0.000 0.216 129 A C 2.029 179.612 177.584 -0.002 0.000 1.195 129 A CA 1.876 53.913 52.037 -0.001 0.000 0.622 129 A CB -0.725 18.274 19.000 -0.001 0.000 0.831 129 A HN 0.248 nan 8.150 nan 0.000 0.444 130 E N -0.465 119.734 120.200 -0.001 0.000 2.204 130 E HA -0.087 4.263 4.350 0.000 0.000 0.194 130 E C 1.800 178.399 176.600 -0.001 0.000 0.989 130 E CA 0.941 57.340 56.400 -0.001 0.000 0.824 130 E CB -0.258 29.442 29.700 -0.001 0.000 0.756 130 E HN 0.713 nan 8.360 nan 0.000 0.477 131 I N 1.156 121.726 120.570 -0.001 0.000 2.286 131 I HA -0.238 3.932 4.170 0.000 0.000 0.245 131 I C 2.194 178.309 176.117 -0.004 0.000 1.104 131 I CA 0.867 62.167 61.300 -0.000 0.000 1.397 131 I CB -0.123 37.879 38.000 0.003 0.000 1.072 131 I HN 0.003 nan 8.210 nan 0.000 0.417 132 K N 1.163 121.560 120.400 -0.005 0.000 2.063 132 K HA -0.192 4.128 4.320 0.000 0.000 0.208 132 K C 1.961 178.555 176.600 -0.009 0.000 1.048 132 K CA 1.317 57.599 56.287 -0.008 0.000 0.928 132 K CB -0.359 32.136 32.500 -0.008 0.000 0.713 132 K HN 0.371 nan 8.250 nan 0.000 0.442 133 K N 1.043 121.439 120.400 -0.007 0.000 2.280 133 K HA -0.025 4.295 4.320 0.000 0.000 0.202 133 K C 0.510 177.105 176.600 -0.008 0.000 1.047 133 K CA 0.150 56.433 56.287 -0.007 0.000 0.942 133 K CB -0.083 32.414 32.500 -0.005 0.000 0.739 133 K HN -0.095 nan 8.250 nan 0.000 0.457 134 V N 3.113 123.022 119.914 -0.009 0.000 2.583 134 V HA -0.121 3.999 4.120 0.000 0.000 0.302 134 V C 0.591 176.676 176.094 -0.015 0.000 1.033 134 V CA 0.605 62.899 62.300 -0.010 0.000 1.194 134 V CB 0.091 31.908 31.823 -0.009 0.000 0.879 134 V HN 0.174 nan 8.190 nan 0.000 0.482 135 K N 5.287 125.679 120.400 -0.014 0.000 2.278 135 K HA 0.238 4.558 4.320 0.000 0.000 0.289 135 K C -0.591 175.995 176.600 -0.024 0.000 1.080 135 K CA -0.392 55.884 56.287 -0.018 0.000 0.934 135 K CB 0.454 32.946 32.500 -0.013 0.000 1.093 135 K HN 0.552 nan 8.250 nan 0.000 0.459 136 V N 4.530 124.422 119.914 -0.036 0.000 2.427 136 V HA -0.013 4.107 4.120 0.000 0.000 0.268 136 V C 0.207 176.268 176.094 -0.056 0.000 1.046 136 V CA -0.292 61.977 62.300 -0.052 0.000 0.970 136 V CB 0.945 32.719 31.823 -0.082 0.000 1.001 136 V HN 0.705 nan 8.190 nan 0.000 0.476 137 D N 4.211 124.585 120.400 -0.044 0.000 2.396 137 D HA 0.178 4.818 4.640 0.000 0.000 0.225 137 D C 0.672 176.935 176.300 -0.063 0.000 1.121 137 D CA -0.392 53.583 54.000 -0.042 0.000 0.853 137 D CB 1.469 42.259 40.800 -0.016 0.000 1.043 137 D HN 0.401 nan 8.370 nan 0.000 0.500 138 I N 3.343 123.853 120.570 -0.100 0.000 2.394 138 I HA -0.212 3.958 4.170 0.000 0.000 0.251 138 I C 2.113 178.171 176.117 -0.098 0.000 1.136 138 I CA 1.228 62.429 61.300 -0.164 0.000 1.425 138 I CB -0.069 37.796 38.000 -0.225 0.000 1.079 138 I HN 0.433 nan 8.210 nan 0.000 0.425 139 S N -0.555 115.111 115.700 -0.056 0.000 2.547 139 S HA -0.034 4.436 4.470 0.000 0.000 0.235 139 S C 1.517 176.120 174.600 0.005 0.000 0.980 139 S CA 0.459 58.636 58.200 -0.037 0.000 0.941 139 S CB -0.367 62.819 63.200 -0.023 0.000 0.763 139 S HN 0.320 nan 8.310 nan 0.000 0.532 140 K N 1.161 121.582 120.400 0.034 0.000 2.399 140 K HA 0.372 4.692 4.320 0.000 0.000 0.204 140 K C -0.463 176.250 176.600 0.188 0.000 1.023 140 K CA -0.031 56.329 56.287 0.122 0.000 1.127 140 K CB 0.809 33.359 32.500 0.083 0.000 0.856 140 K HN 0.285 nan 8.250 nan 0.000 0.514 141 V N 1.597 121.576 119.914 0.108 0.000 2.370 141 V HA 0.279 4.399 4.120 0.000 0.000 0.279 141 V C -0.742 175.468 176.094 0.193 0.000 1.029 141 V CA -0.796 61.592 62.300 0.146 0.000 0.870 141 V CB 0.828 32.655 31.823 0.007 0.000 0.984 141 V HN 0.132 nan 8.190 nan 0.000 0.451 142 W N 4.669 126.014 121.300 0.076 0.000 2.639 142 W HA 0.750 5.410 4.660 0.000 0.000 0.347 142 W C 0.309 176.887 176.519 0.098 0.000 1.067 142 W CA -0.771 56.618 57.345 0.073 0.000 1.218 142 W CB 1.475 30.954 29.460 0.033 0.000 1.393 142 W HN 0.532 nan 8.180 nan 0.000 0.557 143 R N 0.751 121.421 120.500 0.282 0.000 2.732 143 R HA 0.866 5.206 4.340 0.000 0.000 0.278 143 R C -0.864 175.549 176.300 0.189 0.000 0.976 143 R CA -0.948 55.280 56.100 0.213 0.000 0.963 143 R CB 1.963 32.346 30.300 0.139 0.000 1.150 143 R HN 0.277 nan 8.270 nan 0.000 0.478 144 S N 2.331 118.125 115.700 0.157 0.000 2.672 144 S HA 0.456 4.926 4.470 0.000 0.000 0.291 144 S C -0.641 174.027 174.600 0.114 0.000 1.145 144 S CA -0.856 57.414 58.200 0.117 0.000 1.013 144 S CB 0.727 63.989 63.200 0.104 0.000 1.017 144 S HN 0.578 nan 8.310 nan 0.000 0.487 145 I N 4.921 125.539 120.570 0.079 0.000 2.365 145 I HA 0.303 4.473 4.170 0.000 0.000 0.291 145 I C -0.232 175.942 176.117 0.094 0.000 1.004 145 I CA -0.627 60.720 61.300 0.079 0.000 1.311 145 I CB 1.261 39.250 38.000 -0.018 0.000 1.401 145 I HN 0.515 nan 8.210 nan 0.000 0.491 146 L N 6.788 128.115 121.223 0.173 0.000 2.399 146 L HA 0.243 4.583 4.340 0.000 0.000 0.257 146 L C 1.486 178.518 176.870 0.270 0.000 1.236 146 L CA -0.136 54.822 54.840 0.197 0.000 1.144 146 L CB 0.264 42.462 42.059 0.230 0.000 1.379 146 L HN 0.788 nan 8.230 nan 0.000 0.414 147 A N 0.900 123.823 122.820 0.171 0.000 2.119 147 A HA -0.090 4.230 4.320 0.000 0.000 0.217 147 A C 1.948 179.707 177.584 0.291 0.000 1.153 147 A CA 0.900 53.058 52.037 0.202 0.000 0.692 147 A CB -0.052 18.962 19.000 0.024 0.000 0.799 147 A HN 0.599 nan 8.150 nan 0.000 0.458 148 E N -0.057 120.261 120.200 0.196 0.000 2.371 148 E HA 0.043 4.393 4.350 0.000 0.000 0.194 148 E C 0.462 177.148 176.600 0.144 0.000 1.012 148 E CA 0.744 57.233 56.400 0.147 0.000 0.860 148 E CB 0.123 29.883 29.700 0.101 0.000 0.811 148 E HN 0.449 nan 8.360 nan 0.000 0.502 149 K N 1.388 121.894 120.400 0.176 0.000 2.961 149 K HA 0.207 4.527 4.320 0.000 0.000 0.187 149 K C -2.534 174.097 176.600 0.052 0.000 1.110 149 K CA -1.384 54.977 56.287 0.123 0.000 0.968 149 K CB 1.220 33.811 32.500 0.151 0.000 1.287 149 K HN 0.036 nan 8.250 nan 0.000 0.578 150 P HA 0.109 nan 4.420 nan 0.000 0.279 150 P C -0.950 176.194 177.300 -0.260 0.000 1.239 150 P CA -0.493 62.372 63.100 -0.392 0.000 0.789 150 P CB 0.694 32.120 31.700 -0.457 0.000 0.933 151 R N 1.359 121.674 120.500 -0.308 0.000 2.229 151 R HA 0.549 4.889 4.340 0.000 0.000 0.332 151 R C -0.728 175.442 176.300 -0.217 0.000 0.989 151 R CA -0.913 55.069 56.100 -0.198 0.000 0.842 151 R CB 0.351 30.555 30.300 -0.160 0.000 1.119 151 R HN 0.083 nan 8.270 nan 0.000 0.456 152 V N 3.409 123.227 119.914 -0.160 0.000 2.439 152 V HA 0.363 4.483 4.120 0.000 0.000 0.282 152 V C -0.007 175.993 176.094 -0.157 0.000 1.039 152 V CA -0.375 61.837 62.300 -0.146 0.000 0.913 152 V CB 1.718 33.484 31.823 -0.095 0.000 0.983 152 V HN 0.881 nan 8.190 nan 0.000 0.460 153 T N 5.733 120.165 114.554 -0.203 0.000 2.841 153 T HA 0.596 4.946 4.350 0.000 0.000 0.283 153 T C -0.311 174.103 174.700 -0.478 0.000 1.000 153 T CA -0.651 61.247 62.100 -0.337 0.000 0.977 153 T CB 1.425 70.078 68.868 -0.359 0.000 0.979 153 T HN 0.575 nan 8.240 nan 0.000 0.446 154 R N 1.323 121.492 120.500 -0.552 0.000 2.711 154 R HA 0.718 5.058 4.340 0.000 0.000 0.284 154 R C -1.403 174.502 176.300 -0.659 0.000 0.968 154 R CA -0.705 55.147 56.100 -0.413 0.000 0.924 154 R CB 1.403 31.627 30.300 -0.127 0.000 1.162 154 R HN 0.436 nan 8.270 nan 0.000 0.465 155 F N 0.299 120.298 119.950 0.082 0.000 2.556 155 F HA 0.347 4.874 4.527 0.000 0.000 0.314 155 F C 0.085 175.938 175.800 0.088 0.000 1.106 155 F CA -0.924 57.111 58.000 0.059 0.000 0.911 155 F CB 1.731 40.743 39.000 0.020 0.000 1.190 155 F HN 0.373 nan 8.300 nan 0.000 0.448 156 N N 3.635 122.484 118.700 0.248 0.000 2.497 156 N HA 0.594 5.334 4.740 0.000 0.000 0.271 156 N C -0.778 174.784 175.510 0.086 0.000 1.142 156 N CA -0.230 52.918 53.050 0.163 0.000 0.965 156 N CB 0.950 39.508 38.487 0.118 0.000 1.077 156 N HN 0.572 nan 8.380 nan 0.000 0.462 157 I N -2.050 118.518 120.570 -0.003 0.000 3.239 157 I HA 0.425 4.595 4.170 0.000 0.000 0.314 157 I C -0.883 175.115 176.117 -0.198 0.000 1.126 157 I CA -1.254 59.936 61.300 -0.183 0.000 0.973 157 I CB 1.687 39.442 38.000 -0.409 0.000 1.252 157 I HN 0.167 nan 8.210 nan 0.000 0.463 158 Q N 1.738 121.424 119.800 -0.189 0.000 2.279 158 Q HA 0.231 4.571 4.340 0.000 0.000 0.256 158 Q C -1.118 174.790 176.000 -0.154 0.000 0.937 158 Q CA 0.041 55.794 55.803 -0.083 0.000 0.933 158 Q CB 1.617 30.338 28.738 -0.028 0.000 1.189 158 Q HN 0.744 nan 8.270 nan 0.000 0.417 159 W N 1.633 122.933 121.300 0.000 0.000 3.165 159 W HA 0.088 4.748 4.660 0.000 0.000 0.637 159 W C 1.252 177.839 176.519 0.114 0.000 2.417 159 W CA -0.040 57.288 57.345 -0.028 0.000 1.021 159 W CB -0.080 29.238 29.460 -0.236 0.000 3.008 159 W HN 0.489 nan 8.180 nan 0.000 0.621 160 D N 0.313 120.907 120.400 0.323 0.000 2.349 160 D HA -0.002 4.638 4.640 0.000 0.000 0.224 160 D C 0.019 176.398 176.300 0.131 0.000 1.029 160 D CA 0.460 54.591 54.000 0.218 0.000 0.879 160 D CB -0.487 40.412 40.800 0.165 0.000 0.906 160 D HN 0.119 nan 8.370 nan 0.000 0.528 161 N N 0.000 118.776 118.700 0.127 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 53.099 53.050 0.083 0.000 0.885 161 N CB 0.000 38.532 38.487 0.075 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667