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 2b6e_1_D DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLLEH HHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.669 176.870 -0.334 0.000 1.165 2 L CA 0.000 54.516 54.840 -0.541 0.000 0.813 2 L CB 0.000 41.525 42.059 -0.890 0.000 0.961 3 W N 2.109 123.491 121.300 0.138 0.000 2.231 3 W HA 0.235 4.895 4.660 0.000 0.000 0.341 3 W C 1.077 177.656 176.519 0.101 0.000 1.298 3 W CA 0.030 57.466 57.345 0.152 0.000 1.266 3 W CB 0.247 29.852 29.460 0.242 0.000 1.172 3 W HN -0.045 nan 8.180 nan 0.000 0.568 4 K N 1.358 121.963 120.400 0.341 0.000 2.438 4 K HA 0.156 4.476 4.320 0.000 0.000 0.206 4 K C -0.035 176.664 176.600 0.166 0.000 1.081 4 K CA -0.052 56.351 56.287 0.193 0.000 1.053 4 K CB 0.620 33.202 32.500 0.137 0.000 0.908 4 K HN 0.325 nan 8.250 nan 0.000 0.556 5 K N 1.689 122.219 120.400 0.218 0.000 2.378 5 K HA 0.201 4.521 4.320 0.000 0.000 0.252 5 K C -0.414 176.292 176.600 0.177 0.000 0.931 5 K CA -0.504 55.874 56.287 0.153 0.000 0.794 5 K CB 2.144 34.715 32.500 0.119 0.000 1.181 5 K HN -0.013 nan 8.250 nan 0.000 0.425 6 T N -0.307 114.285 114.554 0.062 0.000 2.904 6 T HA 0.610 4.960 4.350 0.000 0.000 0.290 6 T C -0.153 174.537 174.700 -0.016 0.000 1.018 6 T CA -0.449 61.609 62.100 -0.070 0.000 1.075 6 T CB 0.060 68.874 68.868 -0.089 0.000 0.986 6 T HN 0.500 nan 8.240 nan 0.000 0.523 7 F N -1.869 117.934 119.950 -0.245 0.000 2.770 7 F HA 0.700 5.227 4.527 0.000 0.000 0.313 7 F C -0.938 174.670 175.800 -0.320 0.000 1.154 7 F CA -0.988 56.836 58.000 -0.292 0.000 0.923 7 F CB 1.048 39.809 39.000 -0.399 0.000 1.301 7 F HN 0.906 nan 8.300 nan 0.000 0.449 8 T N -0.599 113.942 114.554 -0.021 0.000 2.909 8 T HA 0.512 4.862 4.350 0.000 0.000 0.299 8 T C 0.240 174.959 174.700 0.032 0.000 1.073 8 T CA -0.905 61.159 62.100 -0.060 0.000 0.999 8 T CB 1.756 70.592 68.868 -0.052 0.000 1.098 8 T HN 0.895 nan 8.240 nan 0.000 0.477 9 L N 0.777 122.031 121.223 0.051 0.000 2.131 9 L HA -0.023 4.317 4.340 0.000 0.000 0.210 9 L C 2.870 179.747 176.870 0.013 0.000 1.092 9 L CA 1.592 56.459 54.840 0.044 0.000 0.759 9 L CB -0.446 41.675 42.059 0.102 0.000 0.903 9 L HN 0.887 nan 8.230 nan 0.000 0.435 10 E N 0.792 121.000 120.200 0.013 0.000 2.051 10 E HA -0.226 4.124 4.350 0.000 0.000 0.192 10 E C 1.870 178.462 176.600 -0.013 0.000 0.991 10 E CA 1.579 57.979 56.400 0.001 0.000 0.799 10 E CB 0.014 29.714 29.700 0.001 0.000 0.748 10 E HN 0.556 nan 8.360 nan 0.000 0.449 11 N N 0.090 118.780 118.700 -0.017 0.000 2.142 11 N HA -0.131 4.610 4.740 0.000 0.000 0.186 11 N C 2.062 177.548 175.510 -0.041 0.000 1.023 11 N CA 0.808 53.842 53.050 -0.027 0.000 0.852 11 N CB -0.030 38.442 38.487 -0.025 0.000 0.998 11 N HN 0.157 nan 8.380 nan 0.000 0.424 12 L N 1.150 122.342 121.223 -0.052 0.000 2.046 12 L HA -0.149 4.191 4.340 0.000 0.000 0.208 12 L C 1.914 178.740 176.870 -0.074 0.000 1.077 12 L CA 0.930 55.716 54.840 -0.090 0.000 0.747 12 L CB -0.442 41.529 42.059 -0.146 0.000 0.896 12 L HN 0.253 nan 8.230 nan 0.000 0.432 13 N N -0.565 118.105 118.700 -0.051 0.000 2.244 13 N HA -0.161 4.580 4.740 0.000 0.000 0.183 13 N C 1.890 177.379 175.510 -0.034 0.000 1.016 13 N CA 0.891 53.917 53.050 -0.039 0.000 0.866 13 N CB -0.054 38.420 38.487 -0.022 0.000 0.980 13 N HN 0.397 nan 8.380 nan 0.000 0.430 14 Q N 0.725 120.506 119.800 -0.032 0.000 2.046 14 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 14 Q C 2.188 178.168 176.000 -0.035 0.000 0.975 14 Q CA 0.609 56.395 55.803 -0.028 0.000 0.836 14 Q CB -0.471 28.252 28.738 -0.025 0.000 0.896 14 Q HN 0.289 nan 8.270 nan 0.000 0.428 15 L N 0.160 121.357 121.223 -0.045 0.000 2.131 15 L HA -0.132 4.209 4.340 0.000 0.000 0.210 15 L C 1.982 178.820 176.870 -0.053 0.000 1.092 15 L CA 1.575 56.384 54.840 -0.052 0.000 0.759 15 L CB -0.369 41.651 42.059 -0.066 0.000 0.903 15 L HN 0.139 nan 8.230 nan 0.000 0.435 16 C N -0.106 119.162 119.300 -0.054 0.000 2.562 16 C HA 0.168 4.628 4.460 0.000 0.000 0.266 16 C C 1.638 176.607 174.990 -0.034 0.000 1.382 16 C CA 0.085 59.073 59.018 -0.050 0.000 1.742 16 C CB -1.839 25.867 27.740 -0.056 0.000 1.812 16 C HN 0.705 nan 8.230 nan 0.000 0.559 17 S N 1.495 117.178 115.700 -0.028 0.000 2.573 17 S HA 0.103 4.573 4.470 0.000 0.000 0.277 17 S C 0.344 174.934 174.600 -0.017 0.000 1.346 17 S CA 0.138 58.328 58.200 -0.017 0.000 1.034 17 S CB -0.077 63.114 63.200 -0.016 0.000 0.879 17 S HN 0.584 nan 8.310 nan 0.000 0.528 18 N N -0.074 118.622 118.700 -0.007 0.000 2.725 18 N HA -0.212 4.528 4.740 0.000 0.000 0.251 18 N C -0.380 175.114 175.510 -0.027 0.000 1.031 18 N CA 1.044 54.086 53.050 -0.013 0.000 0.720 18 N CB -1.465 37.010 38.487 -0.019 0.000 0.930 18 N HN 1.142 nan 8.380 nan 0.000 0.543 19 S N -2.398 113.290 115.700 -0.019 0.000 2.705 19 S HA 0.828 5.298 4.470 0.000 0.000 0.280 19 S C 1.130 175.723 174.600 -0.012 0.000 1.174 19 S CA -0.364 57.816 58.200 -0.033 0.000 0.823 19 S CB 0.960 64.138 63.200 -0.037 0.000 1.162 19 S HN 0.455 nan 8.310 nan 0.000 0.487 20 A N 0.502 123.308 122.820 -0.023 0.000 2.019 20 A HA 0.095 4.415 4.320 0.000 0.000 0.219 20 A C 1.938 179.538 177.584 0.027 0.000 1.164 20 A CA 1.800 53.841 52.037 0.007 0.000 0.644 20 A CB -1.265 17.723 19.000 -0.020 0.000 0.805 20 A HN 0.848 nan 8.150 nan 0.000 0.449 21 V N 0.803 120.716 119.914 -0.003 0.000 2.237 21 V HA -0.251 3.869 4.120 0.000 0.000 0.245 21 V C 3.016 179.108 176.094 -0.004 0.000 1.046 21 V CA 2.444 64.735 62.300 -0.015 0.000 1.007 21 V CB -1.112 30.690 31.823 -0.035 0.000 0.638 21 V HN 0.797 nan 8.190 nan 0.000 0.445 22 S N -0.371 115.333 115.700 0.008 0.000 2.402 22 S HA -0.295 4.175 4.470 0.000 0.000 0.229 22 S C 1.949 176.568 174.600 0.032 0.000 1.021 22 S CA 1.777 59.984 58.200 0.011 0.000 0.974 22 S CB -0.763 62.445 63.200 0.014 0.000 0.800 22 S HN 0.721 nan 8.310 nan 0.000 0.484 23 H N 1.436 120.476 119.070 -0.049 0.000 2.456 23 H HA 0.186 4.742 4.556 0.000 0.000 0.296 23 H C 1.461 176.744 175.328 -0.076 0.000 1.079 23 H CA 1.534 57.549 56.048 -0.055 0.000 1.322 23 H CB -0.317 29.412 29.762 -0.054 0.000 1.388 23 H HN 0.398 nan 8.280 nan 0.000 0.538 24 L N -1.217 119.969 121.223 -0.061 0.000 2.592 24 L HA 0.203 4.543 4.340 0.000 0.000 0.227 24 L C 1.530 178.331 176.870 -0.116 0.000 1.127 24 L CA 0.450 55.215 54.840 -0.124 0.000 0.884 24 L CB 0.257 42.272 42.059 -0.073 0.000 1.065 24 L HN 0.540 nan 8.230 nan 0.000 0.457 25 G N 0.956 109.701 108.800 -0.092 0.000 2.143 25 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 25 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 25 G C 0.283 175.156 174.900 -0.044 0.000 0.991 25 G CA -0.142 44.916 45.100 -0.069 0.000 0.689 25 G HN 0.311 nan 8.290 nan 0.000 0.522 26 I N 0.735 121.282 120.570 -0.039 0.000 2.556 26 I HA 0.328 4.498 4.170 0.000 0.000 0.284 26 I C 0.620 176.723 176.117 -0.023 0.000 1.114 26 I CA 0.177 61.460 61.300 -0.028 0.000 1.418 26 I CB 1.157 39.139 38.000 -0.031 0.000 1.394 26 I HN 0.257 nan 8.210 nan 0.000 0.552 27 E N 7.014 127.206 120.200 -0.013 0.000 2.224 27 E HA 0.319 4.669 4.350 0.000 0.000 0.265 27 E C -0.996 175.604 176.600 -0.001 0.000 0.878 27 E CA -0.907 55.489 56.400 -0.007 0.000 0.759 27 E CB 1.356 31.058 29.700 0.003 0.000 1.164 27 E HN 0.362 nan 8.360 nan 0.000 0.414 28 I N 4.536 125.098 120.570 -0.014 0.000 2.505 28 I HA -0.039 4.131 4.170 0.000 0.000 0.287 28 I C 1.350 177.488 176.117 0.036 0.000 1.104 28 I CA 0.509 61.801 61.300 -0.013 0.000 1.387 28 I CB 0.185 38.144 38.000 -0.069 0.000 1.404 28 I HN 0.573 nan 8.210 nan 0.000 0.528 29 S N 4.243 119.988 115.700 0.076 0.000 2.497 29 S HA 0.570 5.040 4.470 0.000 0.000 0.218 29 S C 0.627 175.323 174.600 0.161 0.000 1.023 29 S CA 0.254 58.517 58.200 0.105 0.000 0.913 29 S CB 0.700 63.957 63.200 0.095 0.000 0.800 29 S HN 0.801 nan 8.310 nan 0.000 0.505 30 A N 0.636 123.592 122.820 0.227 0.000 2.586 30 A HA 0.691 5.011 4.320 0.000 0.000 0.291 30 A C -1.557 176.187 177.584 0.268 0.000 1.062 30 A CA -0.909 51.284 52.037 0.260 0.000 0.666 30 A CB 0.486 19.679 19.000 0.322 0.000 1.281 30 A HN 1.056 nan 8.150 nan 0.000 0.421 31 F N -1.517 118.287 119.950 -0.243 0.000 2.693 31 F HA 0.897 5.424 4.527 0.000 0.000 0.309 31 F C 0.033 175.204 175.800 -1.049 0.000 1.129 31 F CA -0.185 57.417 58.000 -0.664 0.000 0.948 31 F CB 0.881 39.732 39.000 -0.249 0.000 1.315 31 F HN 1.273 nan 8.300 nan 0.000 0.447 32 G N 0.278 108.273 108.800 -1.342 0.000 3.222 32 G HA2 0.396 4.356 3.960 0.000 0.000 0.263 32 G HA3 0.396 4.356 3.960 0.000 0.000 0.263 32 G C -0.436 174.406 174.900 -0.097 0.000 1.312 32 G CA -0.644 43.902 45.100 -0.924 0.000 0.934 32 G HN 0.745 nan 8.290 nan 0.000 0.577 33 E N -0.254 119.932 120.200 -0.023 0.000 2.204 33 E HA -0.060 4.290 4.350 0.000 0.000 0.194 33 E C 0.244 176.744 176.600 -0.166 0.000 0.989 33 E CA 1.491 57.913 56.400 0.037 0.000 0.824 33 E CB 0.185 29.898 29.700 0.021 0.000 0.756 33 E HN 0.537 nan 8.360 nan 0.000 0.477 34 D N -1.228 119.136 120.400 -0.059 0.000 2.785 34 D HA 0.036 4.676 4.640 0.000 0.000 0.324 34 D C -0.358 176.103 176.300 0.269 0.000 1.523 34 D CA -0.520 53.431 54.000 -0.081 0.000 0.789 34 D CB -0.697 40.088 40.800 -0.025 0.000 1.171 34 D HN 0.194 nan 8.370 nan 0.000 0.447 35 W N -0.200 121.331 121.300 0.385 0.000 3.248 35 W HA 0.696 5.356 4.660 0.000 0.000 0.311 35 W C -2.283 174.585 176.519 0.583 0.000 1.258 35 W CA -1.346 56.265 57.345 0.443 0.000 1.191 35 W CB 0.486 30.106 29.460 0.267 0.000 1.389 35 W HN -0.105 nan 8.180 nan 0.000 0.561 36 I N 1.341 122.337 120.570 0.711 0.000 2.752 36 I HA 0.422 4.592 4.170 0.000 0.000 0.295 36 I C -1.078 175.299 176.117 0.433 0.000 1.219 36 I CA -0.455 61.097 61.300 0.420 0.000 1.030 36 I CB 2.672 40.718 38.000 0.076 0.000 1.259 36 I HN 0.592 nan 8.210 nan 0.000 0.423 37 E N 4.877 125.307 120.200 0.383 0.000 2.299 37 E HA 0.828 5.178 4.350 0.000 0.000 0.265 37 E C -1.378 175.306 176.600 0.140 0.000 0.911 37 E CA -1.134 55.431 56.400 0.274 0.000 0.789 37 E CB 2.354 32.252 29.700 0.329 0.000 1.246 37 E HN 0.624 nan 8.360 nan 0.000 0.427 38 A N 0.970 123.844 122.820 0.090 0.000 2.486 38 A HA 0.646 4.966 4.320 0.000 0.000 0.300 38 A C -0.380 177.228 177.584 0.041 0.000 1.048 38 A CA -0.670 51.393 52.037 0.043 0.000 0.696 38 A CB 1.475 20.477 19.000 0.004 0.000 1.278 38 A HN 0.587 nan 8.150 nan 0.000 0.405 42 V N 2.202 122.099 119.914 -0.028 0.000 2.270 42 V HA 0.461 4.581 4.120 0.000 0.000 0.263 42 V C 0.012 176.089 176.094 -0.028 0.000 1.066 42 V CA 0.264 62.545 62.300 -0.032 0.000 0.857 42 V CB 0.186 31.997 31.823 -0.020 0.000 1.099 42 V HN 0.877 nan 8.190 nan 0.000 0.476 43 D N 0.863 121.234 120.400 -0.048 0.000 3.009 43 D HA 0.186 4.826 4.640 0.000 0.000 0.318 43 D C 1.274 177.549 176.300 -0.041 0.000 1.273 43 D CA -0.435 53.558 54.000 -0.011 0.000 1.001 43 D CB 0.264 41.088 40.800 0.040 0.000 1.411 43 D HN 0.267 nan 8.370 nan 0.000 0.577 44 H N 0.011 119.047 119.070 -0.056 0.000 2.492 44 H HA -0.027 4.529 4.556 0.000 0.000 0.296 44 H C 1.052 176.334 175.328 -0.077 0.000 1.095 44 H CA 1.366 57.378 56.048 -0.060 0.000 1.281 44 H CB -0.100 29.632 29.762 -0.051 0.000 1.374 44 H HN 0.315 nan 8.280 nan 0.000 0.545 45 R N 0.789 120.825 120.500 -0.774 0.000 2.153 45 R HA 0.037 4.377 4.340 0.000 0.000 0.218 45 R C 0.965 177.078 176.300 -0.312 0.000 1.072 45 R CA 1.188 56.922 56.100 -0.609 0.000 0.990 45 R CB 0.247 30.179 30.300 -0.614 0.000 0.889 45 R HN 0.554 nan 8.270 nan 0.000 0.452 49 P HA -0.083 nan 4.420 nan 0.000 0.228 49 P C 0.196 177.501 177.300 0.008 0.000 1.151 49 P CA 1.290 64.355 63.100 -0.058 0.000 0.770 49 P CB -0.037 31.713 31.700 0.084 0.000 0.786 50 F N -2.316 117.638 119.950 0.007 0.000 2.750 50 F HA 0.712 5.239 4.527 0.000 0.000 0.297 50 F C 1.290 177.090 175.800 0.001 0.000 1.138 50 F CA -0.706 57.295 58.000 0.001 0.000 1.346 50 F CB -0.536 38.459 39.000 -0.009 0.000 0.965 50 F HN 0.004 nan 8.300 nan 0.000 0.514 51 G N 0.408 109.170 108.800 -0.063 0.000 2.179 51 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 51 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 51 G C -0.039 174.829 174.900 -0.054 0.000 0.977 51 G CA 0.101 45.184 45.100 -0.028 0.000 0.641 51 G HN 0.972 nan 8.290 nan 0.000 0.533 52 V N -1.956 117.870 119.914 -0.146 0.000 2.919 52 V HA 0.883 5.003 4.120 0.000 0.000 0.316 52 V C 0.761 176.762 176.094 -0.155 0.000 1.077 52 V CA -1.306 60.936 62.300 -0.098 0.000 0.977 52 V CB 1.891 33.707 31.823 -0.011 0.000 1.039 52 V HN 1.033 nan 8.190 nan 0.000 0.441 53 L N 3.131 124.303 121.223 -0.086 0.000 2.578 53 L HA 0.188 4.528 4.340 0.000 0.000 0.279 53 L C 0.435 177.250 176.870 -0.092 0.000 1.227 53 L CA 0.769 55.568 54.840 -0.069 0.000 0.900 53 L CB -0.372 41.665 42.059 -0.036 0.000 1.144 53 L HN 1.002 nan 8.230 nan 0.000 0.496 54 H N 4.364 123.330 119.070 -0.173 0.000 2.899 54 H HA 0.104 4.660 4.556 0.000 0.000 0.303 54 H C 1.109 176.330 175.328 -0.179 0.000 1.042 54 H CA 0.698 56.636 56.048 -0.185 0.000 1.479 54 H CB 1.241 30.911 29.762 -0.152 0.000 1.493 54 H HN 0.889 nan 8.280 nan 0.000 0.534 55 G N 3.725 112.344 108.800 -0.302 0.000 2.442 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 55 G C 1.665 176.564 174.900 -0.001 0.000 1.141 55 G CA 0.596 45.403 45.100 -0.487 0.000 0.763 55 G HN 0.705 nan 8.290 nan 0.000 0.554 56 G N 0.274 109.245 108.800 0.285 0.000 2.402 56 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 56 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 56 G C 1.735 176.740 174.900 0.176 0.000 1.162 56 G CA 1.102 46.391 45.100 0.314 0.000 0.777 56 G HN 0.326 nan 8.290 nan 0.000 0.539 57 V N 1.160 121.158 119.914 0.140 0.000 2.515 57 V HA -0.159 3.961 4.120 0.000 0.000 0.250 57 V C 3.059 179.175 176.094 0.035 0.000 1.058 57 V CA 2.031 64.324 62.300 -0.013 0.000 1.064 57 V CB -0.327 31.439 31.823 -0.096 0.000 0.675 57 V HN 0.343 nan 8.190 nan 0.000 0.461 58 S N 0.062 115.810 115.700 0.080 0.000 2.382 58 S HA -0.156 4.314 4.470 0.000 0.000 0.228 58 S C 2.002 176.659 174.600 0.095 0.000 1.027 58 S CA 1.478 59.728 58.200 0.084 0.000 0.991 58 S CB -0.186 63.087 63.200 0.121 0.000 0.823 58 S HN 0.428 nan 8.310 nan 0.000 0.469 59 V N 1.925 121.917 119.914 0.130 0.000 2.515 59 V HA -0.132 3.988 4.120 0.000 0.000 0.250 59 V C 2.589 178.713 176.094 0.051 0.000 1.058 59 V CA 1.447 63.806 62.300 0.098 0.000 1.064 59 V CB -1.204 30.691 31.823 0.118 0.000 0.675 59 V HN 0.528 nan 8.190 nan 0.000 0.461 60 A N 0.193 123.035 122.820 0.037 0.000 1.933 60 A HA -0.189 4.131 4.320 0.000 0.000 0.218 60 A C 2.159 179.740 177.584 -0.004 0.000 1.175 60 A CA 2.072 54.112 52.037 0.005 0.000 0.628 60 A CB -0.497 18.494 19.000 -0.015 0.000 0.814 60 A HN 0.478 nan 8.150 nan 0.000 0.444 61 L N -0.362 120.863 121.223 0.003 0.000 2.056 61 L HA 0.033 4.373 4.340 0.000 0.000 0.207 61 L C 2.573 179.442 176.870 -0.002 0.000 1.078 61 L CA 2.171 57.009 54.840 -0.003 0.000 0.749 61 L CB -0.824 41.239 42.059 0.005 0.000 0.901 61 L HN 0.302 nan 8.230 nan 0.000 0.433 62 A N -0.574 122.256 122.820 0.016 0.000 1.902 62 A HA -0.272 4.049 4.320 0.000 0.000 0.217 62 A C 2.335 179.916 177.584 -0.006 0.000 1.181 62 A CA 1.809 53.857 52.037 0.018 0.000 0.623 62 A CB -0.784 18.240 19.000 0.039 0.000 0.818 62 A HN 0.627 nan 8.150 nan 0.000 0.443 63 E N -0.875 119.320 120.200 -0.008 0.000 2.150 63 E HA -0.128 4.222 4.350 0.000 0.000 0.193 63 E C 1.928 178.489 176.600 -0.065 0.000 0.985 63 E CA 1.525 57.908 56.400 -0.028 0.000 0.814 63 E CB -0.142 29.548 29.700 -0.016 0.000 0.752 63 E HN 0.566 nan 8.360 nan 0.000 0.466 64 T N 0.927 115.445 114.554 -0.060 0.000 2.643 64 T HA -0.173 4.177 4.350 0.000 0.000 0.264 64 T C 1.789 176.415 174.700 -0.123 0.000 1.045 64 T CA 1.357 63.407 62.100 -0.083 0.000 1.155 64 T CB -0.275 68.555 68.868 -0.064 0.000 0.863 64 T HN 0.159 nan 8.240 nan 0.000 0.420 65 I N 1.304 121.811 120.570 -0.106 0.000 2.394 65 I HA 0.053 4.223 4.170 0.000 0.000 0.251 65 I C 2.388 178.363 176.117 -0.238 0.000 1.136 65 I CA 1.026 62.243 61.300 -0.138 0.000 1.425 65 I CB -0.810 37.155 38.000 -0.058 0.000 1.079 65 I HN 0.264 nan 8.210 nan 0.000 0.425 66 G N -0.922 107.745 108.800 -0.221 0.000 2.402 66 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 66 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 66 G C 1.682 176.243 174.900 -0.565 0.000 1.162 66 G CA 0.858 45.725 45.100 -0.387 0.000 0.777 66 G HN 0.446 nan 8.290 nan 0.000 0.539 67 S N 0.358 115.867 115.700 -0.318 0.000 2.368 67 S HA -0.090 4.380 4.470 0.000 0.000 0.224 67 S C 2.161 176.583 174.600 -0.297 0.000 1.029 67 S CA 1.083 59.125 58.200 -0.262 0.000 0.988 67 S CB -0.288 62.820 63.200 -0.153 0.000 0.838 67 S HN 0.261 nan 8.310 nan 0.000 0.462 68 L N 2.224 123.266 121.223 -0.301 0.000 2.017 68 L HA -0.029 4.311 4.340 0.000 0.000 0.208 68 L C 2.374 179.010 176.870 -0.389 0.000 1.073 68 L CA 1.997 56.649 54.840 -0.314 0.000 0.745 68 L CB -1.153 40.721 42.059 -0.310 0.000 0.894 68 L HN 0.236 nan 8.230 nan 0.000 0.432 69 A N -0.395 122.123 122.820 -0.504 0.000 1.892 69 A HA -0.148 4.173 4.320 0.000 0.000 0.218 69 A C 2.353 179.723 177.584 -0.356 0.000 1.188 69 A CA 1.853 53.578 52.037 -0.520 0.000 0.631 69 A CB -1.709 16.721 19.000 -0.951 0.000 0.822 69 A HN 0.567 nan 8.150 nan 0.000 0.447 70 G N -0.281 108.173 108.800 -0.576 0.000 2.422 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 70 G C 1.957 176.910 174.900 0.089 0.000 1.146 70 G CA 1.776 46.886 45.100 0.017 0.000 0.769 70 G HN 0.912 nan 8.290 nan 0.000 0.547 71 S N 0.479 116.148 115.700 -0.051 0.000 2.423 71 S HA 0.061 4.531 4.470 0.000 0.000 0.231 71 S C 2.200 176.803 174.600 0.005 0.000 1.014 71 S CA 0.766 58.947 58.200 -0.031 0.000 0.965 71 S CB -0.307 62.835 63.200 -0.097 0.000 0.785 71 S HN 0.277 nan 8.310 nan 0.000 0.495 72 L N 0.409 121.629 121.223 -0.005 0.000 2.552 72 L HA 0.141 4.481 4.340 0.000 0.000 0.227 72 L C 1.372 178.449 176.870 0.346 0.000 1.146 72 L CA 0.069 54.949 54.840 0.066 0.000 0.858 72 L CB -0.429 41.471 42.059 -0.265 0.000 0.969 72 L HN 0.437 nan 8.230 nan 0.000 0.451 73 C N 0.318 119.821 119.300 0.339 0.000 2.693 73 C HA 0.363 4.823 4.460 0.000 0.000 0.286 73 C C 0.792 175.894 174.990 0.187 0.000 1.277 73 C CA -0.507 58.696 59.018 0.308 0.000 1.705 73 C CB -1.241 26.703 27.740 0.340 0.000 1.879 73 C HN 0.208 nan 8.230 nan 0.000 0.607 74 L N 0.481 121.795 121.223 0.151 0.000 2.354 74 L HA 0.432 4.772 4.340 0.000 0.000 0.264 74 L C -0.085 176.834 176.870 0.082 0.000 1.008 74 L CA -0.406 54.494 54.840 0.100 0.000 0.819 74 L CB 1.567 43.673 42.059 0.078 0.000 1.339 74 L HN 0.157 nan 8.230 nan 0.000 0.420 75 E N 1.207 121.445 120.200 0.063 0.000 2.371 75 E HA 0.137 4.488 4.350 0.000 0.000 0.257 75 E C -0.668 175.953 176.600 0.034 0.000 1.134 75 E CA -0.792 55.638 56.400 0.050 0.000 0.919 75 E CB 0.700 30.425 29.700 0.041 0.000 1.025 75 E HN 0.363 nan 8.360 nan 0.000 0.438 76 E N 0.116 120.331 120.200 0.025 0.000 2.467 76 E HA -0.022 4.328 4.350 0.000 0.000 0.264 76 E C 0.865 177.468 176.600 0.006 0.000 1.020 76 E CA 1.062 57.468 56.400 0.010 0.000 0.945 76 E CB 0.530 30.233 29.700 0.005 0.000 0.942 76 E HN 0.880 nan 8.360 nan 0.000 0.449 77 G N 2.125 110.922 108.800 -0.006 0.000 2.194 77 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 77 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 77 G C 0.155 175.053 174.900 -0.004 0.000 0.987 77 G CA 0.371 45.466 45.100 -0.009 0.000 0.635 77 G HN 0.393 nan 8.290 nan 0.000 0.520 78 K N -0.316 120.085 120.400 0.002 0.000 2.477 78 K HA 0.749 5.069 4.320 0.000 0.000 0.255 78 K C -0.641 175.957 176.600 -0.003 0.000 0.952 78 K CA -0.250 56.041 56.287 0.007 0.000 0.826 78 K CB 2.534 35.050 32.500 0.026 0.000 1.331 78 K HN 0.140 nan 8.250 nan 0.000 0.437 79 T N -0.324 114.223 114.554 -0.011 0.000 2.671 79 T HA 0.601 4.951 4.350 0.000 0.000 0.300 79 T C -1.649 173.042 174.700 -0.015 0.000 1.238 79 T CA -0.613 61.472 62.100 -0.025 0.000 1.020 79 T CB 1.434 70.266 68.868 -0.060 0.000 1.503 79 T HN 0.403 nan 8.240 nan 0.000 0.497 80 V N -0.444 119.455 119.914 -0.025 0.000 2.960 80 V HA 0.998 5.118 4.120 0.000 0.000 0.315 80 V C -1.190 174.883 176.094 -0.035 0.000 1.087 80 V CA -0.715 61.580 62.300 -0.008 0.000 0.982 80 V CB 1.651 33.482 31.823 0.015 0.000 1.039 80 V HN 0.680 nan 8.190 nan 0.000 0.437 81 V N 1.505 121.409 119.914 -0.017 0.000 2.638 81 V HA 0.721 4.841 4.120 0.000 0.000 0.306 81 V C 0.789 176.882 176.094 -0.001 0.000 1.052 81 V CA 0.057 62.342 62.300 -0.026 0.000 0.885 81 V CB 1.744 33.549 31.823 -0.029 0.000 0.999 81 V HN 1.353 nan 8.190 nan 0.000 0.424 82 G N 3.051 111.846 108.800 -0.009 0.000 2.334 82 G HA2 0.365 4.325 3.960 0.000 0.000 0.261 82 G HA3 0.365 4.325 3.960 0.000 0.000 0.261 82 G C 0.387 175.297 174.900 0.017 0.000 1.257 82 G CA -0.047 45.056 45.100 0.006 0.000 0.935 82 G HN 0.532 nan 8.290 nan 0.000 0.480 83 L N 1.472 122.714 121.223 0.032 0.000 2.262 83 L HA 0.304 4.644 4.340 0.000 0.000 0.197 83 L C 0.917 177.806 176.870 0.031 0.000 1.073 83 L CA 1.482 56.342 54.840 0.034 0.000 0.800 83 L CB -0.396 41.688 42.059 0.042 0.000 0.987 83 L HN 0.844 nan 8.230 nan 0.000 0.470 84 D N -2.462 117.960 120.400 0.036 0.000 2.653 84 D HA 0.483 5.123 4.640 0.000 0.000 0.258 84 D C -0.894 175.428 176.300 0.037 0.000 1.252 84 D CA -0.399 53.620 54.000 0.033 0.000 0.777 84 D CB 1.799 42.618 40.800 0.031 0.000 1.339 84 D HN -0.049 nan 8.370 nan 0.000 0.422 85 I N 0.222 120.811 120.570 0.032 0.000 2.918 85 I HA 0.612 4.783 4.170 0.000 0.000 0.301 85 I C -2.102 174.030 176.117 0.024 0.000 1.312 85 I CA -0.648 60.672 61.300 0.034 0.000 1.007 85 I CB 1.982 40.002 38.000 0.033 0.000 1.281 85 I HN 0.782 nan 8.210 nan 0.000 0.440 86 N N 5.335 124.046 118.700 0.018 0.000 2.525 86 N HA 0.932 5.672 4.740 0.000 0.000 0.270 86 N C -1.619 173.878 175.510 -0.022 0.000 1.321 86 N CA -0.538 52.511 53.050 -0.002 0.000 0.797 86 N CB 2.316 40.802 38.487 -0.002 0.000 1.529 86 N HN 0.813 nan 8.380 nan 0.000 0.491 87 A N 0.399 123.176 122.820 -0.071 0.000 2.605 87 A HA 0.661 4.982 4.320 0.000 0.000 0.294 87 A C -1.867 175.562 177.584 -0.258 0.000 1.062 87 A CA -0.838 51.119 52.037 -0.133 0.000 0.682 87 A CB 0.987 19.911 19.000 -0.127 0.000 1.278 87 A HN 0.740 nan 8.150 nan 0.000 0.410 88 N N 0.442 118.999 118.700 -0.238 0.000 2.342 88 N HA 0.567 5.307 4.740 0.000 0.000 0.293 88 N C -1.340 174.019 175.510 -0.251 0.000 1.026 88 N CA -0.347 52.559 53.050 -0.241 0.000 0.857 88 N CB 1.092 39.523 38.487 -0.094 0.000 1.256 88 N HN 0.709 nan 8.380 nan 0.000 0.484 89 H N 1.627 120.708 119.070 0.019 0.000 2.604 89 H HA 0.247 4.803 4.556 0.000 0.000 0.306 89 H C 0.676 176.014 175.328 0.016 0.000 1.075 89 H CA -0.426 55.633 56.048 0.018 0.000 1.357 89 H CB 1.320 31.092 29.762 0.017 0.000 1.426 89 H HN 0.421 nan 8.280 nan 0.000 0.470 90 L N 2.771 124.064 121.223 0.116 0.000 2.408 90 L HA 0.253 4.593 4.340 0.000 0.000 0.215 90 L C 0.503 177.409 176.870 0.061 0.000 1.081 90 L CA 0.306 55.186 54.840 0.067 0.000 0.840 90 L CB 0.110 42.195 42.059 0.043 0.000 1.002 90 L HN 0.571 nan 8.230 nan 0.000 0.468 91 R N -0.755 119.786 120.500 0.068 0.000 2.687 91 R HA 0.446 4.786 4.340 0.000 0.000 0.265 91 R C -3.095 173.232 176.300 0.045 0.000 1.048 91 R CA -1.373 54.757 56.100 0.049 0.000 0.884 91 R CB 0.207 30.528 30.300 0.036 0.000 1.258 91 R HN -0.316 nan 8.270 nan 0.000 0.469 92 P HA 0.233 nan 4.420 nan 0.000 0.274 92 P C -0.813 176.501 177.300 0.023 0.000 1.231 92 P CA -0.505 62.614 63.100 0.032 0.000 0.790 92 P CB 1.318 33.047 31.700 0.048 0.000 0.951 93 V N 3.749 123.670 119.914 0.012 0.000 2.531 93 V HA 0.378 4.498 4.120 0.000 0.000 0.301 93 V C 1.230 177.325 176.094 0.001 0.000 1.034 93 V CA -0.586 61.718 62.300 0.008 0.000 0.865 93 V CB 1.875 33.701 31.823 0.005 0.000 0.995 93 V HN 0.651 nan 8.190 nan 0.000 0.424 94 R N 1.584 122.088 120.500 0.006 0.000 2.476 94 R HA 0.353 4.693 4.340 0.000 0.000 0.276 94 R C 0.247 176.548 176.300 0.002 0.000 0.941 94 R CA 0.228 56.330 56.100 0.003 0.000 1.088 94 R CB 0.810 31.119 30.300 0.015 0.000 1.216 94 R HN 0.709 nan 8.270 nan 0.000 0.533 95 S N -1.346 114.355 115.700 0.002 0.000 2.643 95 S HA 0.673 5.143 4.470 0.000 0.000 0.270 95 S C 0.279 174.880 174.600 0.002 0.000 1.166 95 S CA -0.222 57.979 58.200 0.002 0.000 0.815 95 S CB 1.769 64.972 63.200 0.005 0.000 1.139 95 S HN 0.483 nan 8.310 nan 0.000 0.472 96 G N 1.125 109.926 108.800 0.002 0.000 2.569 96 G HA2 -0.084 3.876 3.960 0.000 0.000 0.259 96 G HA3 -0.084 3.876 3.960 0.000 0.000 0.259 96 G C -0.640 174.260 174.900 -0.000 0.000 1.263 96 G CA 0.358 45.459 45.100 0.002 0.000 0.928 96 G HN 1.586 nan 8.290 nan 0.000 0.572 97 K N -1.321 119.080 120.400 0.002 0.000 2.395 97 K HA 0.803 5.123 4.320 0.000 0.000 0.247 97 K C -0.102 176.501 176.600 0.005 0.000 0.973 97 K CA -0.617 55.671 56.287 0.000 0.000 0.828 97 K CB 2.586 35.086 32.500 0.001 0.000 1.272 97 K HN 1.503 nan 8.250 nan 0.000 0.439 98 V N -1.634 118.284 119.914 0.005 0.000 2.713 98 V HA 0.622 4.742 4.120 0.000 0.000 0.307 98 V C -0.708 175.396 176.094 0.017 0.000 1.052 98 V CA -0.457 61.850 62.300 0.012 0.000 0.967 98 V CB 1.573 33.404 31.823 0.014 0.000 1.019 98 V HN 0.854 nan 8.190 nan 0.000 0.459 99 T N 3.023 117.590 114.554 0.021 0.000 2.812 99 T HA 0.766 5.116 4.350 0.000 0.000 0.282 99 T C -0.150 174.572 174.700 0.036 0.000 0.990 99 T CA 0.041 62.159 62.100 0.031 0.000 0.960 99 T CB 1.310 70.195 68.868 0.029 0.000 0.948 99 T HN 1.324 nan 8.240 nan 0.000 0.438 100 A N 3.535 126.384 122.820 0.048 0.000 2.288 100 A HA 0.750 5.070 4.320 0.000 0.000 0.320 100 A C 0.018 177.655 177.584 0.088 0.000 1.217 100 A CA -0.779 51.291 52.037 0.056 0.000 0.840 100 A CB 0.660 19.687 19.000 0.046 0.000 1.179 100 A HN 0.784 nan 8.150 nan 0.000 0.504 101 R N 2.606 123.163 120.500 0.095 0.000 2.343 101 R HA 0.621 4.961 4.340 0.000 0.000 0.320 101 R C -0.568 175.850 176.300 0.197 0.000 0.956 101 R CA -0.301 55.893 56.100 0.157 0.000 0.836 101 R CB 1.267 31.613 30.300 0.078 0.000 1.151 101 R HN 0.804 nan 8.270 nan 0.000 0.450 102 A N 3.215 126.197 122.820 0.269 0.000 2.274 102 A HA 0.479 4.799 4.320 0.000 0.000 0.309 102 A C -0.463 177.453 177.584 0.554 0.000 1.226 102 A CA -0.473 51.763 52.037 0.332 0.000 0.853 102 A CB 0.961 20.045 19.000 0.140 0.000 1.146 102 A HN 0.800 nan 8.150 nan 0.000 0.518 103 T N 1.053 115.943 114.554 0.560 0.000 2.893 103 T HA 0.760 5.110 4.350 0.000 0.000 0.293 103 T C -3.148 171.667 174.700 0.192 0.000 1.027 103 T CA -2.031 60.328 62.100 0.433 0.000 0.988 103 T CB 2.081 71.086 68.868 0.229 0.000 1.043 103 T HN 0.421 nan 8.240 nan 0.000 0.461 104 P HA 0.383 nan 4.420 nan 0.000 0.279 104 P C 0.164 177.209 177.300 -0.426 0.000 1.239 104 P CA -0.562 61.991 63.100 -0.912 0.000 0.789 104 P CB 1.443 32.520 31.700 -1.038 0.000 0.933 105 I N 1.245 121.573 120.570 -0.404 0.000 3.039 105 I HA 0.149 4.319 4.170 0.000 0.000 0.270 105 I C 1.092 177.080 176.117 -0.216 0.000 1.150 105 I CA 0.635 61.808 61.300 -0.211 0.000 1.448 105 I CB 0.229 38.154 38.000 -0.125 0.000 1.197 105 I HN 0.459 nan 8.210 nan 0.000 0.450 106 N N 0.919 119.451 118.700 -0.279 0.000 2.554 106 N HA 0.272 5.012 4.740 0.000 0.000 0.271 106 N C -1.659 173.711 175.510 -0.232 0.000 1.081 106 N CA -0.338 52.588 53.050 -0.208 0.000 0.994 106 N CB 1.894 40.309 38.487 -0.120 0.000 1.641 106 N HN -0.026 nan 8.380 nan 0.000 0.511 107 L N 3.008 124.114 121.223 -0.194 0.000 2.335 107 L HA 0.489 4.829 4.340 0.000 0.000 0.268 107 L C 1.133 177.967 176.870 -0.060 0.000 1.037 107 L CA -0.638 54.122 54.840 -0.133 0.000 0.895 107 L CB 1.187 43.164 42.059 -0.137 0.000 1.266 107 L HN 0.506 nan 8.230 nan 0.000 0.439 108 G N 1.211 109.992 108.800 -0.032 0.000 2.535 108 G HA2 0.356 4.316 3.960 0.000 0.000 0.303 108 G HA3 0.356 4.316 3.960 0.000 0.000 0.303 108 G C 0.627 175.534 174.900 0.012 0.000 1.237 108 G CA -0.509 44.584 45.100 -0.011 0.000 0.986 108 G HN 0.588 nan 8.290 nan 0.000 0.494 109 R N -0.670 119.839 120.500 0.015 0.000 2.115 109 R HA 0.007 4.347 4.340 0.000 0.000 0.226 109 R C 1.510 177.831 176.300 0.036 0.000 1.100 109 R CA 1.154 57.269 56.100 0.025 0.000 0.980 109 R CB 0.122 30.435 30.300 0.022 0.000 0.875 109 R HN 0.428 nan 8.270 nan 0.000 0.445 110 N N -0.937 117.784 118.700 0.035 0.000 2.317 110 N HA 0.131 4.871 4.740 0.000 0.000 0.199 110 N C -0.250 175.288 175.510 0.048 0.000 1.145 110 N CA 0.414 53.490 53.050 0.043 0.000 0.882 110 N CB 1.375 39.886 38.487 0.040 0.000 1.113 110 N HN -0.028 nan 8.380 nan 0.000 0.486 111 I N 1.349 121.944 120.570 0.041 0.000 2.686 111 I HA 0.313 4.483 4.170 0.000 0.000 0.295 111 I C -0.577 175.567 176.117 0.044 0.000 1.114 111 I CA -0.378 60.951 61.300 0.048 0.000 1.038 111 I CB 2.285 40.307 38.000 0.036 0.000 1.238 111 I HN -0.178 nan 8.210 nan 0.000 0.420 112 Q N 3.501 123.349 119.800 0.080 0.000 2.365 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.269 112 Q C -1.298 174.753 176.000 0.084 0.000 1.061 112 Q CA -0.822 55.024 55.803 0.071 0.000 0.816 112 Q CB 3.553 32.435 28.738 0.240 0.000 1.325 112 Q HN 0.386 nan 8.270 nan 0.000 0.446 113 V N 1.806 121.684 119.914 -0.060 0.000 2.483 113 V HA 0.461 4.581 4.120 0.000 0.000 0.297 113 V C -1.296 174.724 176.094 -0.124 0.000 1.027 113 V CA -0.782 61.516 62.300 -0.005 0.000 0.855 113 V CB 0.937 32.741 31.823 -0.032 0.000 0.995 113 V HN 0.682 nan 8.190 nan 0.000 0.424 114 W N 2.287 123.602 121.300 0.025 0.000 2.689 114 W HA 0.632 5.292 4.660 0.000 0.000 0.340 114 W C 0.014 176.553 176.519 0.032 0.000 1.060 114 W CA -0.438 56.928 57.345 0.035 0.000 1.218 114 W CB 1.619 31.107 29.460 0.045 0.000 1.410 114 W HN 0.474 nan 8.180 nan 0.000 0.528 115 Q N 2.621 122.591 119.800 0.283 0.000 2.271 115 Q HA 0.641 4.981 4.340 0.000 0.000 0.258 115 Q C -1.373 174.758 176.000 0.219 0.000 0.936 115 Q CA -0.555 55.358 55.803 0.182 0.000 0.909 115 Q CB 1.012 29.815 28.738 0.109 0.000 1.253 115 Q HN 0.537 nan 8.270 nan 0.000 0.440 116 I N 3.682 124.341 120.570 0.149 0.000 2.468 116 I HA 0.282 4.452 4.170 0.000 0.000 0.284 116 I C -1.264 174.903 176.117 0.083 0.000 1.038 116 I CA -0.523 60.853 61.300 0.126 0.000 1.083 116 I CB 1.940 39.999 38.000 0.100 0.000 1.223 116 I HN 0.484 nan 8.210 nan 0.000 0.443 117 D N 6.971 127.415 120.400 0.074 0.000 2.256 117 D HA 0.598 5.238 4.640 0.000 0.000 0.246 117 D C -0.354 175.972 176.300 0.043 0.000 1.042 117 D CA -0.100 53.929 54.000 0.048 0.000 0.841 117 D CB 2.289 43.108 40.800 0.032 0.000 1.223 117 D HN 0.261 nan 8.370 nan 0.000 0.470 118 I N 2.011 122.604 120.570 0.039 0.000 2.378 118 I HA 0.410 4.580 4.170 0.000 0.000 0.291 118 I C 0.361 176.495 176.117 0.028 0.000 0.992 118 I CA -0.693 60.630 61.300 0.037 0.000 1.154 118 I CB 1.480 39.509 38.000 0.048 0.000 1.315 118 I HN -0.028 nan 8.210 nan 0.000 0.448 119 R N 2.812 123.323 120.500 0.019 0.000 2.803 119 R HA 0.567 4.907 4.340 0.000 0.000 0.276 119 R C -0.173 176.134 176.300 0.011 0.000 0.978 119 R CA -0.747 55.360 56.100 0.011 0.000 0.939 119 R CB 2.429 32.727 30.300 -0.002 0.000 1.179 119 R HN 0.721 nan 8.270 nan 0.000 0.472 120 T N -2.536 112.024 114.554 0.010 0.000 2.788 120 T HA 0.040 4.390 4.350 0.000 0.000 0.280 120 T C 1.190 175.893 174.700 0.005 0.000 0.984 120 T CA -0.618 61.488 62.100 0.009 0.000 0.972 120 T CB 0.876 69.750 68.868 0.010 0.000 1.039 120 T HN 0.777 nan 8.240 nan 0.000 0.530 121 E N -0.141 120.062 120.200 0.005 0.000 2.409 121 E HA -0.129 4.221 4.350 0.000 0.000 0.198 121 E C 1.035 177.636 176.600 0.002 0.000 1.024 121 E CA 0.713 57.116 56.400 0.004 0.000 0.861 121 E CB -0.108 29.595 29.700 0.005 0.000 0.788 121 E HN 0.627 nan 8.360 nan 0.000 0.521 122 E N 1.077 121.278 120.200 0.002 0.000 2.465 122 E HA -0.023 4.327 4.350 0.000 0.000 0.191 122 E C 0.001 176.600 176.600 -0.002 0.000 1.053 122 E CA 0.101 56.502 56.400 0.001 0.000 0.869 122 E CB -0.121 29.581 29.700 0.003 0.000 0.977 122 E HN 0.319 nan 8.360 nan 0.000 0.483 123 N N 1.327 120.025 118.700 -0.004 0.000 2.782 123 N HA -0.181 4.559 4.740 0.000 0.000 0.251 123 N C -0.964 174.542 175.510 -0.006 0.000 1.101 123 N CA 0.733 53.777 53.050 -0.009 0.000 0.764 123 N CB -1.007 37.472 38.487 -0.014 0.000 1.122 123 N HN 0.091 nan 8.380 nan 0.000 0.561 124 K N 0.237 120.637 120.400 0.000 0.000 2.130 124 K HA 0.351 4.671 4.320 0.000 0.000 0.268 124 K C -0.288 176.317 176.600 0.008 0.000 0.983 124 K CA -1.003 55.286 56.287 0.004 0.000 0.893 124 K CB 1.266 33.770 32.500 0.007 0.000 1.066 124 K HN 0.072 nan 8.250 nan 0.000 0.450 125 L N 4.017 125.245 121.223 0.009 0.000 2.433 125 L HA 0.026 4.366 4.340 0.000 0.000 0.275 125 L C 0.715 177.600 176.870 0.025 0.000 1.128 125 L CA 0.214 55.062 54.840 0.014 0.000 0.875 125 L CB 0.129 42.195 42.059 0.011 0.000 1.171 125 L HN 0.934 nan 8.230 nan 0.000 0.463 126 C N 1.897 121.217 119.300 0.034 0.000 3.188 126 C HA 0.509 4.969 4.460 0.000 0.000 0.315 126 C C 0.658 175.694 174.990 0.077 0.000 1.285 126 C CA -0.671 58.378 59.018 0.050 0.000 1.729 126 C CB -0.872 26.896 27.740 0.046 0.000 2.257 126 C HN 0.794 nan 8.230 nan 0.000 0.645 127 C N 1.711 121.050 119.300 0.065 0.000 3.090 127 C HA 0.737 5.197 4.460 0.000 0.000 0.347 127 C C -0.951 174.061 174.990 0.037 0.000 1.147 127 C CA -0.077 58.984 59.018 0.071 0.000 1.305 127 C CB 0.978 28.790 27.740 0.121 0.000 1.692 127 C HN 0.851 nan 8.230 nan 0.000 0.506 128 V N 2.840 122.760 119.914 0.009 0.000 2.656 128 V HA 0.959 5.079 4.120 0.000 0.000 0.307 128 V C -0.354 175.739 176.094 -0.002 0.000 1.051 128 V CA -0.151 62.155 62.300 0.010 0.000 0.893 128 V CB 1.404 33.230 31.823 0.004 0.000 0.999 128 V HN 1.062 nan 8.190 nan 0.000 0.426 129 S N 3.419 119.133 115.700 0.023 0.000 2.564 129 S HA 0.802 5.272 4.470 0.000 0.000 0.274 129 S C -1.003 173.628 174.600 0.052 0.000 1.124 129 S CA -0.887 57.328 58.200 0.025 0.000 0.869 129 S CB 2.321 65.541 63.200 0.033 0.000 1.105 129 S HN 1.081 nan 8.310 nan 0.000 0.472 130 R N 2.061 122.591 120.500 0.051 0.000 2.575 130 R HA 0.710 5.050 4.340 0.000 0.000 0.293 130 R C -1.967 174.384 176.300 0.084 0.000 0.983 130 R CA -0.714 55.431 56.100 0.075 0.000 0.887 130 R CB 1.484 31.816 30.300 0.052 0.000 1.184 130 R HN 0.587 nan 8.270 nan 0.000 0.445 131 L N 2.463 123.765 121.223 0.130 0.000 2.365 131 L HA 0.565 4.905 4.340 0.000 0.000 0.273 131 L C -1.198 175.766 176.870 0.156 0.000 1.000 131 L CA 0.081 54.996 54.840 0.126 0.000 0.819 131 L CB 2.477 44.610 42.059 0.124 0.000 1.284 131 L HN 0.595 nan 8.230 nan 0.000 0.418 132 T N 6.137 120.757 114.554 0.111 0.000 2.779 132 T HA 0.642 4.992 4.350 0.000 0.000 0.280 132 T C -0.462 174.302 174.700 0.106 0.000 0.987 132 T CA -0.278 61.886 62.100 0.107 0.000 0.966 132 T CB 0.695 69.603 68.868 0.068 0.000 0.933 132 T HN 0.445 nan 8.240 nan 0.000 0.442 133 L N 1.962 123.266 121.223 0.136 0.000 2.362 133 L HA 0.651 4.992 4.340 0.000 0.000 0.271 133 L C 0.327 177.252 176.870 0.092 0.000 1.002 133 L CA -0.993 53.915 54.840 0.113 0.000 0.818 133 L CB 2.074 44.225 42.059 0.154 0.000 1.298 133 L HN 0.518 nan 8.230 nan 0.000 0.420 134 S N 1.274 117.015 115.700 0.067 0.000 2.480 134 S HA 0.498 4.968 4.470 0.000 0.000 0.286 134 S C -0.438 174.198 174.600 0.060 0.000 1.180 134 S CA -0.547 57.690 58.200 0.062 0.000 1.075 134 S CB 1.112 64.346 63.200 0.056 0.000 0.996 134 S HN 0.301 nan 8.310 nan 0.000 0.487 135 V N 6.876 126.828 119.914 0.065 0.000 2.432 135 V HA 0.352 4.472 4.120 0.000 0.000 0.271 135 V C -0.083 176.045 176.094 0.057 0.000 1.046 135 V CA -0.478 61.858 62.300 0.060 0.000 0.945 135 V CB 0.703 32.564 31.823 0.064 0.000 0.992 135 V HN 0.705 nan 8.190 nan 0.000 0.471 136 I N 4.780 125.373 120.570 0.039 0.000 2.377 136 I HA 0.384 4.554 4.170 0.000 0.000 0.293 136 I C 0.092 176.235 176.117 0.044 0.000 0.987 136 I CA -0.660 60.668 61.300 0.046 0.000 1.185 136 I CB 1.691 39.679 38.000 -0.020 0.000 1.341 136 I HN 0.525 nan 8.210 nan 0.000 0.455 137 N N 6.958 125.705 118.700 0.079 0.000 2.469 137 N HA 0.243 4.983 4.740 0.000 0.000 0.239 137 N C 1.322 176.872 175.510 0.067 0.000 1.053 137 N CA -0.249 52.837 53.050 0.061 0.000 0.937 137 N CB 1.798 40.326 38.487 0.068 0.000 1.163 137 N HN 0.529 nan 8.380 nan 0.000 0.509 138 L N 1.363 122.601 121.223 0.025 0.000 2.051 138 L HA -0.258 4.082 4.340 0.000 0.000 0.214 138 L C 2.129 179.012 176.870 0.020 0.000 1.076 138 L CA 1.226 56.079 54.840 0.020 0.000 0.758 138 L CB -0.239 41.804 42.059 -0.026 0.000 0.890 138 L HN 0.445 nan 8.230 nan 0.000 0.433 139 L N 0.034 121.225 121.223 -0.054 0.000 2.017 139 L HA -0.231 4.109 4.340 0.000 0.000 0.208 139 L C 2.530 179.187 176.870 -0.355 0.000 1.073 139 L CA 1.925 56.639 54.840 -0.210 0.000 0.745 139 L CB -0.594 41.363 42.059 -0.170 0.000 0.894 139 L HN 0.274 nan 8.230 nan 0.000 0.432 140 E N -1.730 118.391 120.200 -0.131 0.000 2.077 140 E HA -0.302 4.048 4.350 0.000 0.000 0.193 140 E C 2.264 178.859 176.600 -0.008 0.000 0.989 140 E CA 1.070 57.428 56.400 -0.070 0.000 0.800 140 E CB -0.323 29.436 29.700 0.099 0.000 0.746 140 E HN 0.680 nan 8.360 nan 0.000 0.452 141 H N -0.371 118.731 119.070 0.054 0.000 2.353 141 H HA -0.180 4.376 4.556 0.000 0.000 0.300 141 H C 2.121 177.565 175.328 0.192 0.000 1.090 141 H CA 2.117 58.277 56.048 0.187 0.000 1.327 141 H CB -0.127 29.721 29.762 0.143 0.000 1.383 141 H HN 0.340 nan 8.280 nan 0.000 0.508 142 H N -0.186 118.947 119.070 0.106 0.000 2.357 142 H HA -0.090 4.466 4.556 0.000 0.000 0.301 142 H C 2.087 177.470 175.328 0.092 0.000 1.082 142 H CA 2.114 58.214 56.048 0.087 0.000 1.342 142 H CB -0.512 29.253 29.762 0.005 0.000 1.389 142 H HN 0.506 nan 8.280 nan 0.000 0.511 143 H N -1.640 117.287 119.070 -0.238 0.000 2.489 143 H HA -0.084 4.472 4.556 0.000 0.000 0.293 143 H C 0.910 175.969 175.328 -0.448 0.000 1.066 143 H CA 0.872 56.673 56.048 -0.411 0.000 1.305 143 H CB 0.314 29.807 29.762 -0.448 0.000 1.386 143 H HN 0.559 nan 8.280 nan 0.000 0.551 144 H N -2.040 117.000 119.070 -0.049 0.000 2.755 144 H HA 0.150 4.707 4.556 0.000 0.000 0.273 144 H C 0.979 176.049 175.328 -0.429 0.000 1.055 144 H CA 0.207 56.125 56.048 -0.217 0.000 1.191 144 H CB 0.790 30.408 29.762 -0.240 0.000 1.536 144 H HN 0.518 nan 8.280 nan 0.000 0.529 145 H N -1.222 117.796 119.070 -0.088 0.000 2.602 145 H HA 0.057 4.613 4.556 0.000 0.000 0.222 145 H C 0.176 175.530 175.328 0.043 0.000 0.886 145 H CA 0.649 56.650 56.048 -0.077 0.000 1.008 145 H CB 1.228 30.846 29.762 -0.240 0.000 1.380 145 H HN 0.308 nan 8.280 nan 0.000 0.417 146 H N 0.000 119.044 119.070 -0.043 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 146 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496