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 3kaf_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMAKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.932 176.870 0.103 0.000 1.165 7 L CA 0.000 54.862 54.840 0.037 0.000 0.813 7 L CB 0.000 42.112 42.059 0.088 0.000 0.961 8 P HA 0.262 nan 4.420 nan 0.000 0.317 8 P C -2.625 174.817 177.300 0.237 0.000 1.316 8 P CA -0.831 62.366 63.100 0.162 0.000 0.744 8 P CB -0.686 31.098 31.700 0.141 0.000 1.521 9 P HA 0.166 nan 4.420 nan 0.000 0.257 9 P C 0.588 177.857 177.300 -0.052 0.000 1.227 9 P CA 1.195 64.336 63.100 0.068 0.000 0.981 9 P CB -0.706 31.013 31.700 0.031 0.000 1.044 10 G N 1.251 110.043 108.800 -0.014 0.000 2.160 10 G HA2 -0.242 3.721 3.960 0.005 0.000 0.244 10 G HA3 -0.242 3.721 3.960 0.005 0.000 0.244 10 G C -0.338 174.491 174.900 -0.119 0.000 1.022 10 G CA -0.672 44.357 45.100 -0.118 0.000 0.741 10 G HN 0.374 nan 8.290 nan 0.000 0.508 11 W N 0.220 121.554 121.300 0.058 0.000 2.375 11 W HA 0.663 5.326 4.660 0.004 0.000 0.336 11 W C 0.578 177.190 176.519 0.156 0.000 1.160 11 W CA -0.155 57.240 57.345 0.084 0.000 1.266 11 W CB 1.071 30.554 29.460 0.037 0.000 1.195 11 W HN 0.286 nan 8.180 nan 0.000 0.599 12 E N 2.607 123.112 120.200 0.508 0.000 2.363 12 E HA 0.193 4.546 4.350 0.005 0.000 0.281 12 E C -1.373 175.394 176.600 0.279 0.000 0.953 12 E CA -0.795 55.804 56.400 0.332 0.000 0.778 12 E CB 1.342 31.189 29.700 0.246 0.000 1.220 12 E HN 0.342 nan 8.360 nan 0.000 0.431 13 K N 1.465 121.952 120.400 0.145 0.000 2.401 13 K HA 0.443 4.766 4.320 0.005 0.000 0.278 13 K C -0.455 176.005 176.600 -0.234 0.000 1.018 13 K CA 0.432 56.640 56.287 -0.133 0.000 0.981 13 K CB 1.051 33.500 32.500 -0.086 0.000 0.933 13 K HN 0.548 nan 8.250 nan 0.000 0.477 14 A N 3.129 125.651 122.820 -0.496 0.000 2.569 14 A HA 0.701 5.024 4.320 0.005 0.000 0.290 14 A C -1.509 175.814 177.584 -0.435 0.000 1.136 14 A CA -0.828 50.884 52.037 -0.542 0.000 0.710 14 A CB 1.660 20.119 19.000 -0.900 0.000 1.303 14 A HN 0.655 nan 8.150 nan 0.000 0.413 15 M N 0.787 120.332 119.600 -0.090 0.000 2.465 15 M HA 0.544 5.027 4.480 0.005 0.000 0.316 15 M C 0.051 176.561 176.300 0.349 0.000 1.121 15 M CA -0.075 55.303 55.300 0.131 0.000 0.934 15 M CB 2.119 34.752 32.600 0.055 0.000 1.692 15 M HN 0.775 nan 8.290 nan 0.000 0.444 16 S N 2.990 118.902 115.700 0.353 0.000 2.528 16 S HA 0.301 4.774 4.470 0.005 0.000 0.277 16 S C 1.179 175.857 174.600 0.130 0.000 1.297 16 S CA -0.457 57.886 58.200 0.237 0.000 1.052 16 S CB 0.581 63.937 63.200 0.261 0.000 0.917 16 S HN 0.818 nan 8.310 nan 0.000 0.492 17 R N 3.331 123.879 120.500 0.080 0.000 2.066 17 R HA -0.021 4.321 4.340 0.005 0.000 0.232 17 R C 2.295 178.620 176.300 0.042 0.000 1.131 17 R CA 1.469 57.598 56.100 0.049 0.000 0.955 17 R CB -1.177 29.139 30.300 0.026 0.000 0.851 17 R HN 0.575 nan 8.270 nan 0.000 0.432 18 S N 0.314 116.040 115.700 0.043 0.000 2.387 18 S HA -0.089 4.384 4.470 0.005 0.000 0.226 18 S C 2.043 176.668 174.600 0.040 0.000 1.026 18 S CA 1.478 59.701 58.200 0.037 0.000 0.972 18 S CB -0.062 63.160 63.200 0.037 0.000 0.814 18 S HN 0.465 nan 8.310 nan 0.000 0.477 19 S N -0.892 114.846 115.700 0.064 0.000 2.506 19 S HA 0.344 4.817 4.470 0.005 0.000 0.230 19 S C 1.354 175.984 174.600 0.050 0.000 1.066 19 S CA 1.246 59.476 58.200 0.049 0.000 0.940 19 S CB -0.220 63.017 63.200 0.060 0.000 0.818 19 S HN 1.117 nan 8.310 nan 0.000 0.518 20 G N 1.433 110.283 108.800 0.083 0.000 2.136 20 G HA2 -0.213 3.749 3.960 0.005 0.000 0.242 20 G HA3 -0.213 3.749 3.960 0.005 0.000 0.242 20 G C 0.031 174.984 174.900 0.088 0.000 0.989 20 G CA 0.161 45.306 45.100 0.074 0.000 0.682 20 G HN 0.570 nan 8.290 nan 0.000 0.522 21 R N -0.307 120.277 120.500 0.140 0.000 2.407 21 R HA 0.508 4.851 4.340 0.005 0.000 0.303 21 R C 0.433 176.905 176.300 0.288 0.000 0.981 21 R CA -0.758 55.444 56.100 0.171 0.000 0.905 21 R CB 1.761 32.132 30.300 0.119 0.000 1.099 21 R HN 0.071 nan 8.270 nan 0.000 0.459 22 V N 5.554 125.572 119.914 0.173 0.000 2.450 22 V HA 0.015 4.138 4.120 0.005 0.000 0.281 22 V C -0.031 176.151 176.094 0.146 0.000 1.019 22 V CA 0.268 62.594 62.300 0.043 0.000 1.062 22 V CB -0.861 30.899 31.823 -0.106 0.000 0.979 22 V HN 0.637 nan 8.190 nan 0.000 0.477 23 Y N 3.988 124.238 120.300 -0.083 0.000 2.654 23 Y HA 0.844 5.397 4.550 0.005 0.000 0.328 23 Y C -0.913 174.755 175.900 -0.387 0.000 1.174 23 Y CA -1.703 56.316 58.100 -0.134 0.000 1.293 23 Y CB 1.027 39.276 38.460 -0.353 0.000 1.464 23 Y HN 0.393 nan 8.280 nan 0.000 0.559 24 Y N 0.304 120.666 120.300 0.104 0.000 2.462 24 Y HA 0.527 5.079 4.550 0.004 0.000 0.346 24 Y C -1.311 174.894 175.900 0.508 0.000 0.976 24 Y CA -1.146 57.055 58.100 0.168 0.000 1.044 24 Y CB 2.110 40.601 38.460 0.052 0.000 1.230 24 Y HN 0.614 nan 8.280 nan 0.000 0.455 25 F N 2.984 123.213 119.950 0.465 0.000 2.556 25 F HA 0.473 5.002 4.527 0.004 0.000 0.314 25 F C -1.097 174.663 175.800 -0.066 0.000 1.106 25 F CA -0.866 57.263 58.000 0.216 0.000 0.911 25 F CB 1.412 40.455 39.000 0.070 0.000 1.190 25 F HN 0.467 nan 8.300 nan 0.000 0.448 26 N N 3.724 121.681 118.700 -1.239 0.000 2.476 26 N HA 0.112 4.855 4.740 0.005 0.000 0.257 26 N C 0.481 175.302 175.510 -1.149 0.000 0.970 26 N CA -0.212 52.032 53.050 -1.342 0.000 0.938 26 N CB 0.825 38.246 38.487 -1.775 0.000 1.144 26 N HN 0.968 nan 8.380 nan 0.000 0.500 27 H N 3.056 121.775 119.070 -0.585 0.000 2.495 27 H HA 0.116 4.675 4.556 0.005 0.000 0.287 27 H C 1.375 176.561 175.328 -0.236 0.000 1.033 27 H CA 0.965 56.860 56.048 -0.255 0.000 1.307 27 H CB 0.225 30.013 29.762 0.043 0.000 1.401 27 H HN 0.502 nan 8.280 nan 0.000 0.555 28 I N 0.875 120.999 120.570 -0.744 0.000 2.333 28 I HA -0.126 4.047 4.170 0.005 0.000 0.246 28 I C 2.099 178.018 176.117 -0.331 0.000 1.106 28 I CA 1.547 62.559 61.300 -0.480 0.000 1.411 28 I CB -0.181 37.527 38.000 -0.487 0.000 1.082 28 I HN 0.547 nan 8.210 nan 0.000 0.420 29 T N -3.346 110.943 114.554 -0.441 0.000 3.060 29 T HA 0.169 4.521 4.350 0.005 0.000 0.249 29 T C 0.707 175.226 174.700 -0.301 0.000 1.079 29 T CA 0.167 62.069 62.100 -0.330 0.000 1.013 29 T CB -0.421 68.243 68.868 -0.339 0.000 0.975 29 T HN 0.387 nan 8.240 nan 0.000 0.518 30 N N 0.767 119.208 118.700 -0.431 0.000 2.713 30 N HA -0.166 4.577 4.740 0.005 0.000 0.251 30 N C 0.145 175.451 175.510 -0.339 0.000 1.117 30 N CA 0.251 53.069 53.050 -0.388 0.000 0.770 30 N CB -1.495 36.990 38.487 -0.004 0.000 1.137 30 N HN 0.808 nan 8.380 nan 0.000 0.566 31 A N 0.575 123.136 122.820 -0.432 0.000 2.304 31 A HA 0.712 5.035 4.320 0.005 0.000 0.271 31 A C 0.582 178.082 177.584 -0.140 0.000 1.091 31 A CA 0.444 52.359 52.037 -0.204 0.000 0.812 31 A CB 0.763 19.683 19.000 -0.134 0.000 1.056 31 A HN 0.516 nan 8.150 nan 0.000 0.489 32 S N 0.676 116.456 115.700 0.134 0.000 2.546 32 S HA 0.654 5.127 4.470 0.005 0.000 0.272 32 S C -0.987 173.708 174.600 0.159 0.000 1.140 32 S CA -0.692 57.690 58.200 0.303 0.000 0.920 32 S CB 1.326 64.739 63.200 0.355 0.000 1.083 32 S HN 1.157 nan 8.310 nan 0.000 0.476 33 Q N 1.192 121.098 119.800 0.177 0.000 2.553 33 Q HA 0.505 4.848 4.340 0.005 0.000 0.293 33 Q C -0.860 175.132 176.000 -0.012 0.000 1.038 33 Q CA -1.191 54.619 55.803 0.012 0.000 0.777 33 Q CB 0.762 29.559 28.738 0.099 0.000 1.487 33 Q HN 0.705 nan 8.270 nan 0.000 0.426 34 W N 0.447 121.883 121.300 0.226 0.000 2.539 34 W HA 0.115 4.778 4.660 0.004 0.000 0.281 34 W C 0.048 176.729 176.519 0.269 0.000 1.220 34 W CA 0.084 57.570 57.345 0.235 0.000 1.332 34 W CB 0.632 30.177 29.460 0.141 0.000 1.095 34 W HN 0.598 nan 8.180 nan 0.000 0.571 35 E N 0.881 121.299 120.200 0.364 0.000 2.331 35 E HA 0.116 4.469 4.350 0.005 0.000 0.272 35 E C 0.102 176.674 176.600 -0.047 0.000 1.036 35 E CA -0.663 55.847 56.400 0.183 0.000 0.864 35 E CB 0.467 30.210 29.700 0.072 0.000 1.035 35 E HN -0.114 nan 8.360 nan 0.000 0.408 36 R N 4.356 124.701 120.500 -0.259 0.000 2.488 36 R HA 0.018 4.361 4.340 0.005 0.000 0.317 36 R C -1.901 173.970 176.300 -0.715 0.000 0.941 36 R CA -1.073 54.450 56.100 -0.961 0.000 1.076 36 R CB 0.031 29.947 30.300 -0.641 0.000 0.917 36 R HN 0.314 nan 8.270 nan 0.000 0.407 37 P HA -0.050 nan 4.420 nan 0.000 0.264 37 P C -0.980 176.021 177.300 -0.498 0.000 1.183 37 P CA 0.369 62.944 63.100 -0.874 0.000 0.763 37 P CB 1.001 31.719 31.700 -1.637 0.000 0.807 52 P HA 0.446 nan 4.420 nan 0.000 0.282 52 P C -0.056 177.352 177.300 0.180 0.000 1.259 52 P CA -0.310 62.851 63.100 0.102 0.000 0.826 52 P CB 1.548 33.277 31.700 0.048 0.000 1.064 53 A N 2.054 124.943 122.820 0.115 0.000 1.898 53 A HA 0.022 4.345 4.320 0.005 0.000 0.214 53 A C 1.034 178.747 177.584 0.214 0.000 1.183 53 A CA 0.847 52.953 52.037 0.115 0.000 0.622 53 A CB -0.167 18.863 19.000 0.049 0.000 0.824 53 A HN 0.633 nan 8.150 nan 0.000 0.444 54 R N -1.247 119.337 120.500 0.140 0.000 2.750 54 R HA 0.556 4.899 4.340 0.005 0.000 0.281 54 R C -1.065 175.116 176.300 -0.198 0.000 0.972 54 R CA -0.402 55.726 56.100 0.046 0.000 0.912 54 R CB 2.383 32.673 30.300 -0.017 0.000 1.187 54 R HN 0.239 nan 8.270 nan 0.000 0.464 55 V N -1.445 118.113 119.914 -0.593 0.000 3.126 55 V HA 0.700 4.823 4.120 0.005 0.000 0.314 55 V C -0.705 174.947 176.094 -0.737 0.000 1.138 55 V CA -1.144 60.721 62.300 -0.724 0.000 1.034 55 V CB 2.185 33.387 31.823 -1.035 0.000 1.075 55 V HN 0.775 nan 8.190 nan 0.000 0.442 56 R N 0.270 120.493 120.500 -0.462 0.000 2.575 56 R HA 0.770 5.112 4.340 0.005 0.000 0.293 56 R C -1.874 174.350 176.300 -0.127 0.000 0.983 56 R CA -0.219 55.729 56.100 -0.253 0.000 0.887 56 R CB 1.733 31.964 30.300 -0.115 0.000 1.184 56 R HN 0.985 nan 8.270 nan 0.000 0.445 57 C N 1.810 121.169 119.300 0.097 0.000 2.712 57 C HA 0.613 5.076 4.460 0.005 0.000 0.308 57 C C -0.228 174.884 174.990 0.204 0.000 1.201 57 C CA -0.479 58.627 59.018 0.145 0.000 1.554 57 C CB 2.296 30.227 27.740 0.318 0.000 2.117 57 C HN 0.888 nan 8.230 nan 0.000 0.480 58 S N 0.094 115.879 115.700 0.143 0.000 2.718 58 S HA 0.794 5.267 4.470 0.005 0.000 0.300 58 S C -0.744 174.155 174.600 0.498 0.000 1.117 58 S CA -0.545 57.840 58.200 0.307 0.000 1.002 58 S CB 1.184 64.579 63.200 0.325 0.000 1.092 58 S HN 0.995 nan 8.310 nan 0.000 0.542 59 H N -1.306 118.075 119.070 0.519 0.000 3.017 59 H HA 0.739 5.298 4.556 0.005 0.000 0.346 59 H C -1.705 173.893 175.328 0.449 0.000 1.286 59 H CA -1.201 55.220 56.048 0.621 0.000 1.120 59 H CB 0.938 31.059 29.762 0.597 0.000 1.860 59 H HN 0.523 nan 8.280 nan 0.000 0.542 60 L N 2.740 124.031 121.223 0.113 0.000 2.349 60 L HA 0.475 4.818 4.340 0.005 0.000 0.278 60 L C -1.688 175.054 176.870 -0.214 0.000 0.996 60 L CA -1.240 53.479 54.840 -0.201 0.000 0.825 60 L CB 1.528 43.432 42.059 -0.258 0.000 1.243 60 L HN 0.647 nan 8.230 nan 0.000 0.412 61 L N 5.896 126.915 121.223 -0.340 0.000 2.329 61 L HA 0.633 4.976 4.340 0.005 0.000 0.279 61 L C -1.236 175.523 176.870 -0.185 0.000 1.014 61 L CA -0.237 54.403 54.840 -0.333 0.000 0.814 61 L CB 1.955 43.791 42.059 -0.372 0.000 1.257 61 L HN 0.349 nan 8.230 nan 0.000 0.424 62 V N 5.372 125.190 119.914 -0.160 0.000 2.326 62 V HA 0.414 4.537 4.120 0.005 0.000 0.281 62 V C 0.183 176.205 176.094 -0.119 0.000 1.015 62 V CA -0.803 61.445 62.300 -0.087 0.000 0.823 62 V CB 1.158 32.974 31.823 -0.012 0.000 1.009 62 V HN 0.743 nan 8.190 nan 0.000 0.436 63 K N 3.206 123.525 120.400 -0.134 0.000 2.219 63 K HA 0.478 4.801 4.320 0.005 0.000 0.258 63 K C -0.204 176.336 176.600 -0.100 0.000 1.008 63 K CA -0.230 55.949 56.287 -0.180 0.000 0.928 63 K CB 0.592 32.996 32.500 -0.160 0.000 0.983 63 K HN 0.965 nan 8.250 nan 0.000 0.484 64 H N -2.881 116.168 119.070 -0.034 0.000 2.960 64 H HA 0.249 4.808 4.556 0.004 0.000 0.303 64 H C 0.400 175.725 175.328 -0.004 0.000 1.412 64 H CA -0.763 55.276 56.048 -0.016 0.000 1.227 64 H CB 0.753 30.517 29.762 0.003 0.000 1.912 64 H HN 0.419 nan 8.280 nan 0.000 0.583 65 S N -1.133 114.715 115.700 0.248 0.000 2.481 65 S HA -0.120 4.353 4.470 0.005 0.000 0.231 65 S C 0.903 175.583 174.600 0.134 0.000 0.996 65 S CA 0.935 59.210 58.200 0.125 0.000 0.942 65 S CB -0.381 62.867 63.200 0.080 0.000 0.768 65 S HN 0.688 nan 8.310 nan 0.000 0.520 66 Q N 1.365 121.336 119.800 0.285 0.000 2.220 66 Q HA 0.333 4.676 4.340 0.005 0.000 0.205 66 Q C -0.332 175.712 176.000 0.073 0.000 0.865 66 Q CA -0.296 55.627 55.803 0.200 0.000 0.960 66 Q CB 0.479 29.364 28.738 0.244 0.000 1.097 66 Q HN 0.349 nan 8.270 nan 0.000 0.493 67 S N 0.861 116.449 115.700 -0.186 0.000 2.568 67 S HA 0.039 4.512 4.470 0.005 0.000 0.282 67 S C 1.046 175.595 174.600 -0.084 0.000 1.338 67 S CA -0.297 57.749 58.200 -0.256 0.000 1.045 67 S CB 1.156 64.153 63.200 -0.338 0.000 0.873 67 S HN 0.385 nan 8.310 nan 0.000 0.516 68 R N 1.650 122.121 120.500 -0.049 0.000 2.171 68 R HA -0.137 4.206 4.340 0.005 0.000 0.232 68 R C 0.922 177.211 176.300 -0.019 0.000 1.116 68 R CA 1.584 57.674 56.100 -0.016 0.000 0.901 68 R CB -0.041 30.256 30.300 -0.005 0.000 0.850 68 R HN 0.500 nan 8.270 nan 0.000 0.431 69 R N 0.995 121.480 120.500 -0.026 0.000 2.233 69 R HA 0.202 4.545 4.340 0.005 0.000 0.334 69 R C -2.267 174.011 176.300 -0.037 0.000 1.037 69 R CA -1.867 54.220 56.100 -0.021 0.000 0.920 69 R CB 1.229 31.523 30.300 -0.011 0.000 1.137 69 R HN 0.128 nan 8.270 nan 0.000 0.492 70 P HA 0.081 nan 4.420 nan 0.000 0.249 70 P C -1.074 176.203 177.300 -0.038 0.000 1.686 70 P CA 0.352 63.428 63.100 -0.040 0.000 0.873 70 P CB 0.459 32.148 31.700 -0.018 0.000 1.828 71 S N -0.285 115.389 115.700 -0.043 0.000 2.533 71 S HA 0.679 5.152 4.470 0.005 0.000 0.271 71 S C -0.872 173.701 174.600 -0.046 0.000 1.143 71 S CA -0.345 57.833 58.200 -0.037 0.000 0.891 71 S CB 1.042 64.232 63.200 -0.015 0.000 1.105 71 S HN 0.173 nan 8.310 nan 0.000 0.468 72 S N 3.313 118.974 115.700 -0.065 0.000 2.656 72 S HA 0.503 4.976 4.470 0.005 0.000 0.273 72 S C 0.748 175.323 174.600 -0.041 0.000 1.168 72 S CA -0.787 57.366 58.200 -0.079 0.000 0.817 72 S CB 0.275 63.344 63.200 -0.219 0.000 1.146 72 S HN 1.078 nan 8.310 nan 0.000 0.475 73 W N 1.019 122.310 121.300 -0.014 0.000 2.421 73 W HA 0.011 4.673 4.660 0.003 0.000 0.270 73 W C 1.086 177.597 176.519 -0.012 0.000 1.233 73 W CA 0.793 58.129 57.345 -0.015 0.000 1.226 73 W CB -0.705 28.742 29.460 -0.020 0.000 1.121 73 W HN 0.661 nan 8.180 nan 0.000 0.579 74 R N 0.368 120.399 120.500 -0.780 0.000 2.161 74 R HA 0.102 4.445 4.340 0.005 0.000 0.213 74 R C 0.739 176.872 176.300 -0.278 0.000 1.055 74 R CA 0.786 56.449 56.100 -0.727 0.000 0.996 74 R CB 0.066 29.798 30.300 -0.948 0.000 0.901 74 R HN 0.152 nan 8.270 nan 0.000 0.456 75 Q N -0.319 119.358 119.800 -0.205 0.000 2.429 75 Q HA 0.016 4.358 4.340 0.005 0.000 0.247 75 Q C -0.664 175.290 176.000 -0.078 0.000 0.915 75 Q CA -0.093 55.641 55.803 -0.116 0.000 0.971 75 Q CB 2.103 30.765 28.738 -0.127 0.000 1.468 75 Q HN 0.040 nan 8.270 nan 0.000 0.439 76 E N 2.722 122.898 120.200 -0.039 0.000 2.072 76 E HA -0.051 4.302 4.350 0.005 0.000 0.191 76 E C -0.144 176.443 176.600 -0.023 0.000 0.985 76 E CA 0.901 57.289 56.400 -0.020 0.000 0.801 76 E CB 0.495 30.192 29.700 -0.005 0.000 0.750 76 E HN 0.245 nan 8.360 nan 0.000 0.452 77 K N 0.834 121.219 120.400 -0.025 0.000 2.274 77 K HA 0.269 4.591 4.320 0.005 0.000 0.262 77 K C -1.240 175.340 176.600 -0.033 0.000 0.961 77 K CA -0.596 55.677 56.287 -0.023 0.000 0.833 77 K CB 1.039 33.531 32.500 -0.014 0.000 1.102 77 K HN -0.030 nan 8.250 nan 0.000 0.436 78 I N 3.622 124.170 120.570 -0.036 0.000 2.352 78 I HA 0.037 4.209 4.170 0.005 0.000 0.290 78 I C 1.158 177.267 176.117 -0.015 0.000 1.036 78 I CA 0.441 61.718 61.300 -0.038 0.000 1.336 78 I CB 1.590 39.557 38.000 -0.056 0.000 1.407 78 I HN 0.790 nan 8.210 nan 0.000 0.497 79 T N 2.807 117.354 114.554 -0.010 0.000 2.975 79 T HA 0.174 4.527 4.350 0.005 0.000 0.261 79 T C 0.730 175.435 174.700 0.008 0.000 0.984 79 T CA -0.544 61.557 62.100 0.001 0.000 0.911 79 T CB -0.042 68.823 68.868 -0.006 0.000 1.127 79 T HN 0.527 nan 8.240 nan 0.000 0.514 80 R N 2.376 122.880 120.500 0.007 0.000 2.734 80 R HA 0.384 4.727 4.340 0.005 0.000 0.266 80 R C 0.233 176.558 176.300 0.042 0.000 1.044 80 R CA 0.017 56.124 56.100 0.011 0.000 1.128 80 R CB -0.292 30.007 30.300 -0.001 0.000 1.010 80 R HN 0.250 nan 8.270 nan 0.000 0.461 81 T N -1.290 113.274 114.554 0.017 0.000 2.847 81 T HA 0.135 4.488 4.350 0.005 0.000 0.279 81 T C 1.029 175.703 174.700 -0.043 0.000 0.984 81 T CA -0.773 61.326 62.100 -0.001 0.000 0.988 81 T CB 1.396 70.251 68.868 -0.022 0.000 1.040 81 T HN 0.788 nan 8.240 nan 0.000 0.528 82 K N 0.130 120.421 120.400 -0.181 0.000 2.063 82 K HA -0.206 4.117 4.320 0.005 0.000 0.208 82 K C 2.221 178.756 176.600 -0.108 0.000 1.048 82 K CA 1.787 57.862 56.287 -0.353 0.000 0.928 82 K CB -0.177 32.051 32.500 -0.453 0.000 0.713 82 K HN 0.827 nan 8.250 nan 0.000 0.442 83 E N 0.555 120.716 120.200 -0.065 0.000 2.051 83 E HA -0.233 4.120 4.350 0.005 0.000 0.192 83 E C 1.613 178.196 176.600 -0.029 0.000 0.991 83 E CA 1.586 57.969 56.400 -0.028 0.000 0.799 83 E CB 0.074 29.757 29.700 -0.029 0.000 0.748 83 E HN 0.422 nan 8.360 nan 0.000 0.449 84 E N 0.167 120.345 120.200 -0.036 0.000 2.106 84 E HA -0.146 4.207 4.350 0.005 0.000 0.192 84 E C 2.067 178.633 176.600 -0.058 0.000 0.984 84 E CA 0.728 57.100 56.400 -0.047 0.000 0.806 84 E CB -0.134 29.541 29.700 -0.042 0.000 0.750 84 E HN 0.316 nan 8.360 nan 0.000 0.458 85 A N 1.429 124.234 122.820 -0.026 0.000 1.917 85 A HA -0.198 4.125 4.320 0.005 0.000 0.219 85 A C 2.193 179.747 177.584 -0.051 0.000 1.182 85 A CA 1.308 53.335 52.037 -0.016 0.000 0.633 85 A CB -0.483 18.569 19.000 0.087 0.000 0.819 85 A HN 0.250 nan 8.150 nan 0.000 0.448 86 L N -0.519 120.688 121.223 -0.026 0.000 2.179 86 L HA 0.026 4.369 4.340 0.005 0.000 0.208 86 L C 2.044 178.882 176.870 -0.053 0.000 1.096 86 L CA 2.099 56.930 54.840 -0.015 0.000 0.779 86 L CB -0.521 41.587 42.059 0.081 0.000 0.922 86 L HN 0.497 nan 8.230 nan 0.000 0.443 87 E N -0.470 119.687 120.200 -0.071 0.000 2.085 87 E HA -0.236 4.116 4.350 0.005 0.000 0.194 87 E C 2.201 178.677 176.600 -0.207 0.000 0.994 87 E CA 1.711 58.045 56.400 -0.109 0.000 0.801 87 E CB -0.196 29.445 29.700 -0.098 0.000 0.743 87 E HN 0.528 nan 8.360 nan 0.000 0.453 88 L N 0.577 121.636 121.223 -0.274 0.000 1.994 88 L HA -0.226 4.117 4.340 0.005 0.000 0.208 88 L C 2.431 178.919 176.870 -0.637 0.000 1.071 88 L CA 0.686 55.195 54.840 -0.552 0.000 0.745 88 L CB -0.429 41.353 42.059 -0.461 0.000 0.892 88 L HN 0.250 nan 8.230 nan 0.000 0.431 89 I N 0.258 120.670 120.570 -0.265 0.000 2.208 89 I HA -0.300 3.873 4.170 0.005 0.000 0.245 89 I C 2.290 178.372 176.117 -0.058 0.000 1.097 89 I CA 1.546 62.801 61.300 -0.076 0.000 1.363 89 I CB -1.245 36.728 38.000 -0.043 0.000 1.051 89 I HN 0.398 nan 8.210 nan 0.000 0.413 90 N N 1.022 119.670 118.700 -0.087 0.000 2.188 90 N HA -0.102 4.641 4.740 0.005 0.000 0.184 90 N C 1.962 177.437 175.510 -0.060 0.000 1.018 90 N CA 1.494 54.520 53.050 -0.040 0.000 0.858 90 N CB -0.528 37.944 38.487 -0.025 0.000 0.989 90 N HN 0.412 nan 8.380 nan 0.000 0.426 91 G N -0.141 108.561 108.800 -0.164 0.000 2.418 91 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 91 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 91 G C 1.403 176.269 174.900 -0.056 0.000 1.158 91 G CA 0.435 45.437 45.100 -0.163 0.000 0.771 91 G HN 0.386 nan 8.290 nan 0.000 0.545 92 Y N 0.416 120.689 120.300 -0.045 0.000 2.181 92 Y HA -0.054 4.498 4.550 0.003 0.000 0.288 92 Y C 2.809 178.724 175.900 0.024 0.000 1.146 92 Y CA 0.325 58.411 58.100 -0.024 0.000 1.164 92 Y CB -0.153 38.283 38.460 -0.040 0.000 0.982 92 Y HN 0.107 nan 8.280 nan 0.000 0.515 93 I N 0.126 120.803 120.570 0.177 0.000 2.286 93 I HA -0.341 3.832 4.170 0.005 0.000 0.248 93 I C 2.238 178.425 176.117 0.116 0.000 1.115 93 I CA 1.394 62.781 61.300 0.144 0.000 1.392 93 I CB -0.401 37.665 38.000 0.111 0.000 1.065 93 I HN 0.396 nan 8.210 nan 0.000 0.418 94 Q N 0.687 120.540 119.800 0.089 0.000 2.016 94 Q HA -0.191 4.152 4.340 0.005 0.000 0.200 94 Q C 2.265 178.316 176.000 0.086 0.000 0.978 94 Q CA 1.351 57.198 55.803 0.074 0.000 0.833 94 Q CB -0.064 28.701 28.738 0.046 0.000 0.895 94 Q HN 0.423 nan 8.270 nan 0.000 0.427 95 K N 0.537 120.996 120.400 0.097 0.000 2.020 95 K HA -0.199 4.124 4.320 0.005 0.000 0.212 95 K C 2.108 178.773 176.600 0.109 0.000 1.050 95 K CA 1.458 57.807 56.287 0.103 0.000 0.929 95 K CB -0.355 32.220 32.500 0.125 0.000 0.714 95 K HN 0.204 nan 8.250 nan 0.000 0.443 96 I N 1.466 122.115 120.570 0.131 0.000 2.099 96 I HA -0.325 3.848 4.170 0.005 0.000 0.239 96 I C 2.302 178.492 176.117 0.122 0.000 1.066 96 I CA 1.550 62.935 61.300 0.141 0.000 1.324 96 I CB -0.291 37.825 38.000 0.193 0.000 1.037 96 I HN 0.150 nan 8.210 nan 0.000 0.401 97 K N 0.534 121.004 120.400 0.117 0.000 2.152 97 K HA -0.163 4.160 4.320 0.005 0.000 0.206 97 K C 2.061 178.717 176.600 0.093 0.000 1.048 97 K CA 1.826 58.175 56.287 0.103 0.000 0.933 97 K CB -0.302 32.259 32.500 0.101 0.000 0.721 97 K HN 0.434 nan 8.250 nan 0.000 0.447 98 S N -0.489 115.263 115.700 0.087 0.000 2.603 98 S HA 0.070 4.542 4.470 0.005 0.000 0.220 98 S C 1.492 176.133 174.600 0.069 0.000 0.967 98 S CA 0.528 58.773 58.200 0.075 0.000 0.920 98 S CB 0.103 63.343 63.200 0.067 0.000 0.773 98 S HN 0.458 nan 8.310 nan 0.000 0.529 99 G N 1.628 110.472 108.800 0.075 0.000 2.189 99 G HA2 -0.397 3.566 3.960 0.005 0.000 0.267 99 G HA3 -0.397 3.566 3.960 0.005 0.000 0.267 99 G C 0.557 175.495 174.900 0.063 0.000 0.975 99 G CA 0.611 45.752 45.100 0.068 0.000 0.644 99 G HN 0.653 nan 8.290 nan 0.000 0.537 100 E N 0.090 120.329 120.200 0.065 0.000 2.472 100 E HA 0.037 4.389 4.350 0.005 0.000 0.200 100 E C 0.486 177.125 176.600 0.064 0.000 1.046 100 E CA 1.045 57.481 56.400 0.060 0.000 0.871 100 E CB 0.029 29.765 29.700 0.060 0.000 0.806 100 E HN 0.558 nan 8.360 nan 0.000 0.533 101 E N 0.524 120.767 120.200 0.071 0.000 2.409 101 E HA 0.074 4.427 4.350 0.005 0.000 0.280 101 E C -1.576 175.069 176.600 0.076 0.000 1.079 101 E CA -0.546 55.896 56.400 0.069 0.000 0.840 101 E CB 1.304 31.053 29.700 0.081 0.000 1.309 101 E HN 0.196 nan 8.360 nan 0.000 0.447 102 D N -0.144 120.296 120.400 0.067 0.000 2.423 102 D HA 0.194 4.837 4.640 0.005 0.000 0.235 102 D C 0.789 177.150 176.300 0.102 0.000 1.011 102 D CA -0.649 53.411 54.000 0.099 0.000 0.963 102 D CB 0.892 41.749 40.800 0.095 0.000 1.349 102 D HN 0.363 nan 8.370 nan 0.000 0.508 103 F N 1.233 121.202 119.950 0.032 0.000 2.043 103 F HA -0.259 4.272 4.527 0.006 0.000 0.297 103 F C 2.028 177.836 175.800 0.014 0.000 1.118 103 F CA 2.279 60.297 58.000 0.030 0.000 1.202 103 F CB -0.063 38.960 39.000 0.039 0.000 0.965 103 F HN 0.435 nan 8.300 nan 0.000 0.482 104 E N -0.100 120.197 120.200 0.161 0.000 2.086 104 E HA -0.274 4.079 4.350 0.005 0.000 0.200 104 E C 2.494 179.051 176.600 -0.071 0.000 1.012 104 E CA 1.941 58.381 56.400 0.066 0.000 0.812 104 E CB -0.697 29.067 29.700 0.106 0.000 0.743 104 E HN 0.422 nan 8.360 nan 0.000 0.453 105 S N -0.314 115.351 115.700 -0.058 0.000 2.355 105 S HA -0.098 4.375 4.470 0.005 0.000 0.222 105 S C 1.955 176.457 174.600 -0.163 0.000 1.031 105 S CA 0.884 59.032 58.200 -0.086 0.000 0.993 105 S CB -0.308 62.869 63.200 -0.038 0.000 0.859 105 S HN 0.221 nan 8.310 nan 0.000 0.453 106 L N 1.303 122.427 121.223 -0.165 0.000 2.013 106 L HA -0.132 4.211 4.340 0.005 0.000 0.212 106 L C 3.124 179.789 176.870 -0.341 0.000 1.073 106 L CA 1.441 56.148 54.840 -0.222 0.000 0.753 106 L CB -1.009 40.900 42.059 -0.250 0.000 0.890 106 L HN 0.488 nan 8.230 nan 0.000 0.432 107 A N -0.159 122.398 122.820 -0.438 0.000 1.883 107 A HA -0.221 4.102 4.320 0.005 0.000 0.217 107 A C 2.510 179.990 177.584 -0.174 0.000 1.186 107 A CA 2.262 54.081 52.037 -0.363 0.000 0.624 107 A CB -0.725 18.031 19.000 -0.408 0.000 0.822 107 A HN 0.439 nan 8.150 nan 0.000 0.444 108 S N -0.105 115.499 115.700 -0.161 0.000 2.359 108 S HA -0.250 4.223 4.470 0.005 0.000 0.224 108 S C 2.110 176.628 174.600 -0.137 0.000 1.035 108 S CA 1.735 59.858 58.200 -0.129 0.000 1.018 108 S CB -0.424 62.694 63.200 -0.137 0.000 0.876 108 S HN 0.717 nan 8.310 nan 0.000 0.448 109 Q N -0.472 119.126 119.800 -0.336 0.000 2.083 109 Q HA 0.067 4.410 4.340 0.005 0.000 0.198 109 Q C 1.325 176.972 176.000 -0.588 0.000 0.969 109 Q CA 1.292 56.705 55.803 -0.652 0.000 0.838 109 Q CB -0.102 27.793 28.738 -1.405 0.000 0.900 109 Q HN 0.610 nan 8.270 nan 0.000 0.436 110 F N -0.813 119.079 119.950 -0.097 0.000 2.724 110 F HA 0.196 4.724 4.527 0.003 0.000 0.306 110 F C 0.935 176.642 175.800 -0.156 0.000 1.100 110 F CA -0.648 57.245 58.000 -0.177 0.000 1.255 110 F CB 0.806 39.569 39.000 -0.395 0.000 1.072 110 F HN -0.191 nan 8.300 nan 0.000 0.589 111 S N 0.908 116.627 115.700 0.032 0.000 2.531 111 S HA -0.006 4.466 4.470 0.005 0.000 0.279 111 S C 0.962 175.578 174.600 0.027 0.000 1.305 111 S CA -0.504 57.688 58.200 -0.014 0.000 1.058 111 S CB 0.407 63.582 63.200 -0.042 0.000 0.899 111 S HN 0.164 nan 8.310 nan 0.000 0.493 112 D N 2.653 122.999 120.400 -0.090 0.000 2.378 112 D HA 0.011 4.654 4.640 0.005 0.000 0.227 112 D C 0.610 176.921 176.300 0.018 0.000 1.012 112 D CA 0.304 54.205 54.000 -0.166 0.000 0.905 112 D CB -0.175 40.520 40.800 -0.174 0.000 0.895 112 D HN 0.487 nan 8.370 nan 0.000 0.532 113 C N 1.446 120.807 119.300 0.101 0.000 2.463 113 C HA 0.171 4.633 4.460 0.005 0.000 0.380 113 C C 2.358 177.539 174.990 0.319 0.000 1.264 113 C CA -0.224 58.905 59.018 0.184 0.000 2.161 113 C CB 0.468 28.312 27.740 0.174 0.000 2.515 113 C HN 0.324 nan 8.230 nan 0.000 0.565 114 S N 2.784 118.637 115.700 0.255 0.000 2.469 114 S HA -0.143 4.330 4.470 0.005 0.000 0.238 114 S C 1.553 176.163 174.600 0.016 0.000 0.998 114 S CA 1.413 59.681 58.200 0.112 0.000 0.957 114 S CB -0.604 62.638 63.200 0.069 0.000 0.764 114 S HN 1.198 nan 8.310 nan 0.000 0.514 115 S N 1.351 117.109 115.700 0.096 0.000 2.584 115 S HA 0.233 4.706 4.470 0.005 0.000 0.240 115 S C 1.774 176.408 174.600 0.058 0.000 0.975 115 S CA 0.441 58.694 58.200 0.088 0.000 0.949 115 S CB -0.668 62.644 63.200 0.186 0.000 0.761 115 S HN 0.768 nan 8.310 nan 0.000 0.536 116 A N 3.417 126.261 122.820 0.039 0.000 1.940 116 A HA -0.160 4.163 4.320 0.005 0.000 0.219 116 A C 2.223 179.741 177.584 -0.110 0.000 1.176 116 A CA 1.605 53.646 52.037 0.006 0.000 0.631 116 A CB -0.670 18.418 19.000 0.147 0.000 0.814 116 A HN 0.806 nan 8.150 nan 0.000 0.446 117 K N -0.569 119.709 120.400 -0.205 0.000 2.504 117 K HA 0.217 4.540 4.320 0.005 0.000 0.195 117 K C 0.876 177.414 176.600 -0.104 0.000 1.036 117 K CA 1.059 57.222 56.287 -0.206 0.000 0.984 117 K CB -0.172 32.165 32.500 -0.272 0.000 0.788 117 K HN 0.288 nan 8.250 nan 0.000 0.488 118 A N 1.669 124.460 122.820 -0.049 0.000 2.713 118 A HA 0.316 4.639 4.320 0.005 0.000 0.296 118 A C -0.140 177.461 177.584 0.030 0.000 1.255 118 A CA -0.625 51.408 52.037 -0.007 0.000 0.955 118 A CB -0.192 18.817 19.000 0.014 0.000 1.149 118 A HN 0.409 nan 8.150 nan 0.000 0.538 119 R N -1.554 118.953 120.500 0.011 0.000 3.770 119 R HA -0.236 4.106 4.340 0.005 0.000 0.305 119 R C 1.103 177.478 176.300 0.125 0.000 1.184 119 R CA 0.866 56.991 56.100 0.042 0.000 0.823 119 R CB -2.134 28.203 30.300 0.060 0.000 1.285 119 R HN 1.758 nan 8.270 nan 0.000 0.499 120 G N -0.083 108.794 108.800 0.129 0.000 2.179 120 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 120 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 120 G C -0.183 174.903 174.900 0.311 0.000 0.977 120 G CA 0.217 45.466 45.100 0.248 0.000 0.641 120 G HN 0.511 nan 8.290 nan 0.000 0.533 121 D N -0.046 120.476 120.400 0.204 0.000 2.390 121 D HA 0.444 5.087 4.640 0.005 0.000 0.249 121 D C 1.515 177.906 176.300 0.152 0.000 1.144 121 D CA -0.208 53.895 54.000 0.172 0.000 0.880 121 D CB 0.509 41.376 40.800 0.111 0.000 1.182 121 D HN 0.124 nan 8.370 nan 0.000 0.451 122 L N 2.711 124.029 121.223 0.158 0.000 2.664 122 L HA 0.366 4.709 4.340 0.005 0.000 0.233 122 L C 1.309 178.257 176.870 0.130 0.000 1.113 122 L CA 0.218 55.118 54.840 0.102 0.000 0.896 122 L CB -0.362 41.704 42.059 0.012 0.000 1.163 122 L HN 0.736 nan 8.230 nan 0.000 0.497 123 G N 0.491 109.377 108.800 0.143 0.000 2.796 123 G HA2 -0.055 3.907 3.960 0.005 0.000 0.571 123 G HA3 -0.055 3.907 3.960 0.005 0.000 0.571 123 G C -0.296 174.713 174.900 0.182 0.000 1.370 123 G CA -0.518 44.656 45.100 0.122 0.000 0.856 123 G HN 0.353 nan 8.290 nan 0.000 0.538 124 A N -0.294 122.586 122.820 0.100 0.000 2.322 124 A HA 1.016 5.338 4.320 0.005 0.000 0.269 124 A C -0.048 177.626 177.584 0.149 0.000 1.094 124 A CA 0.856 52.902 52.037 0.016 0.000 0.807 124 A CB 0.360 19.336 19.000 -0.040 0.000 1.047 124 A HN 2.211 nan 8.150 nan 0.000 0.487 125 F N -0.699 119.271 119.950 0.034 0.000 2.713 125 F HA 0.756 5.286 4.527 0.004 0.000 0.311 125 F C -0.171 175.744 175.800 0.192 0.000 1.141 125 F CA -0.448 57.602 58.000 0.084 0.000 0.939 125 F CB 1.029 40.074 39.000 0.074 0.000 1.325 125 F HN 0.675 nan 8.300 nan 0.000 0.453 126 S N -0.053 115.890 115.700 0.405 0.000 2.709 126 S HA 0.658 5.131 4.470 0.005 0.000 0.302 126 S C -0.848 173.966 174.600 0.356 0.000 1.127 126 S CA -1.371 57.066 58.200 0.394 0.000 0.905 126 S CB 1.690 64.997 63.200 0.179 0.000 1.151 126 S HN 0.855 nan 8.310 nan 0.000 0.510 127 R N 0.009 120.514 120.500 0.008 0.000 2.585 127 R HA 0.390 4.732 4.340 0.005 0.000 0.275 127 R C 1.388 177.691 176.300 0.005 0.000 1.018 127 R CA 1.420 57.455 56.100 -0.108 0.000 1.072 127 R CB -0.180 29.887 30.300 -0.389 0.000 0.953 127 R HN 1.217 nan 8.270 nan 0.000 0.419 128 G N 1.529 110.348 108.800 0.031 0.000 2.307 128 G HA2 -0.270 3.693 3.960 0.005 0.000 0.210 128 G HA3 -0.270 3.693 3.960 0.005 0.000 0.210 128 G C 0.829 175.749 174.900 0.034 0.000 1.005 128 G CA 0.033 45.146 45.100 0.022 0.000 0.634 128 G HN 0.607 nan 8.290 nan 0.000 0.496 129 Q N -0.393 119.451 119.800 0.075 0.000 2.096 129 Q HA 0.287 4.630 4.340 0.005 0.000 0.197 129 Q C 1.217 177.181 176.000 -0.059 0.000 0.964 129 Q CA 0.762 56.585 55.803 0.034 0.000 0.838 129 Q CB 0.114 28.913 28.738 0.102 0.000 0.906 129 Q HN 0.482 nan 8.270 nan 0.000 0.444 130 M N -0.181 119.376 119.600 -0.073 0.000 2.602 130 M HA 0.470 4.953 4.480 0.005 0.000 0.312 130 M C -0.581 175.669 176.300 -0.082 0.000 1.181 130 M CA -0.854 54.325 55.300 -0.201 0.000 0.910 130 M CB 1.532 33.873 32.600 -0.431 0.000 1.723 130 M HN -0.033 nan 8.290 nan 0.000 0.459 131 A N 2.215 124.965 122.820 -0.116 0.000 2.603 131 A HA 0.013 4.336 4.320 0.005 0.000 0.235 131 A C 1.121 178.743 177.584 0.063 0.000 1.035 131 A CA 0.395 52.419 52.037 -0.022 0.000 0.755 131 A CB 0.119 19.103 19.000 -0.026 0.000 0.954 131 A HN 0.837 nan 8.150 nan 0.000 0.511 132 K N 2.802 123.244 120.400 0.069 0.000 2.057 132 K HA -0.077 4.246 4.320 0.005 0.000 0.206 132 K C -0.923 175.741 176.600 0.107 0.000 1.050 132 K CA 1.443 57.781 56.287 0.085 0.000 0.935 132 K CB -1.424 31.109 32.500 0.055 0.000 0.715 132 K HN 0.538 nan 8.250 nan 0.000 0.439 133 P HA -0.193 nan 4.420 nan 0.000 0.216 133 P C 1.489 178.851 177.300 0.104 0.000 1.154 133 P CA 1.306 64.473 63.100 0.111 0.000 0.865 133 P CB -0.172 31.616 31.700 0.147 0.000 0.789 134 F N 0.648 120.570 119.950 -0.047 0.000 2.163 134 F HA -0.074 4.456 4.527 0.004 0.000 0.297 134 F C 2.496 178.295 175.800 -0.001 0.000 1.094 134 F CA 1.261 59.189 58.000 -0.120 0.000 1.290 134 F CB -0.201 38.626 39.000 -0.288 0.000 1.017 134 F HN -0.126 nan 8.300 nan 0.000 0.483 135 E N 0.156 120.564 120.200 0.348 0.000 2.051 135 E HA -0.241 4.112 4.350 0.005 0.000 0.192 135 E C 1.664 178.488 176.600 0.372 0.000 0.991 135 E CA 1.731 58.398 56.400 0.444 0.000 0.799 135 E CB -0.204 29.704 29.700 0.346 0.000 0.748 135 E HN 0.373 nan 8.360 nan 0.000 0.449 136 D N 0.393 120.902 120.400 0.183 0.000 2.117 136 D HA -0.147 4.496 4.640 0.005 0.000 0.197 136 D C 1.827 178.155 176.300 0.046 0.000 0.987 136 D CA 1.434 55.499 54.000 0.109 0.000 0.829 136 D CB -0.372 40.448 40.800 0.033 0.000 0.961 136 D HN 0.314 nan 8.370 nan 0.000 0.460 137 A N 0.548 123.346 122.820 -0.038 0.000 1.877 137 A HA -0.150 4.172 4.320 0.005 0.000 0.216 137 A C 2.451 179.946 177.584 -0.148 0.000 1.186 137 A CA 1.861 53.812 52.037 -0.143 0.000 0.620 137 A CB -0.624 18.247 19.000 -0.216 0.000 0.822 137 A HN 0.158 nan 8.150 nan 0.000 0.443 138 S N -0.738 114.883 115.700 -0.132 0.000 2.359 138 S HA -0.143 4.330 4.470 0.005 0.000 0.224 138 S C 1.532 175.989 174.600 -0.237 0.000 1.035 138 S CA 1.686 59.791 58.200 -0.158 0.000 1.018 138 S CB -0.525 62.721 63.200 0.078 0.000 0.876 138 S HN 0.551 nan 8.310 nan 0.000 0.448 139 F N 1.084 121.014 119.950 -0.033 0.000 2.558 139 F HA 0.209 4.739 4.527 0.005 0.000 0.298 139 F C 2.188 177.950 175.800 -0.062 0.000 1.119 139 F CA 0.501 58.473 58.000 -0.048 0.000 1.451 139 F CB -0.212 38.777 39.000 -0.019 0.000 1.091 139 F HN 0.181 nan 8.300 nan 0.000 0.563 140 A N -0.401 122.438 122.820 0.033 0.000 2.238 140 A HA 0.242 4.564 4.320 0.005 0.000 0.210 140 A C 0.912 178.463 177.584 -0.054 0.000 1.179 140 A CA -0.045 51.973 52.037 -0.032 0.000 0.827 140 A CB -0.474 18.450 19.000 -0.128 0.000 0.856 140 A HN 0.169 nan 8.150 nan 0.000 0.488 141 L N 0.651 121.822 121.223 -0.086 0.000 2.436 141 L HA 0.273 4.615 4.340 0.005 0.000 0.265 141 L C 0.554 177.399 176.870 -0.041 0.000 1.168 141 L CA -0.481 54.317 54.840 -0.070 0.000 0.815 141 L CB 0.691 42.677 42.059 -0.122 0.000 1.109 141 L HN 0.312 nan 8.230 nan 0.000 0.462 142 R N 0.323 120.822 120.500 -0.002 0.000 2.528 142 R HA 0.301 4.644 4.340 0.005 0.000 0.271 142 R C -0.369 175.898 176.300 -0.055 0.000 1.056 142 R CA -0.744 55.346 56.100 -0.018 0.000 1.117 142 R CB 0.511 30.817 30.300 0.009 0.000 1.085 142 R HN 0.485 nan 8.270 nan 0.000 0.530 143 T N 1.267 115.783 114.554 -0.063 0.000 2.908 143 T HA 0.163 4.516 4.350 0.005 0.000 0.301 143 T C 1.262 175.924 174.700 -0.064 0.000 1.019 143 T CA 1.403 63.456 62.100 -0.077 0.000 1.152 143 T CB 0.621 69.448 68.868 -0.069 0.000 0.966 143 T HN 0.879 nan 8.240 nan 0.000 0.540 144 G N 2.836 111.588 108.800 -0.079 0.000 2.199 144 G HA2 -0.227 3.736 3.960 0.005 0.000 0.254 144 G HA3 -0.227 3.736 3.960 0.005 0.000 0.254 144 G C 0.020 174.879 174.900 -0.069 0.000 0.982 144 G CA 0.249 45.307 45.100 -0.069 0.000 0.632 144 G HN 0.773 nan 8.290 nan 0.000 0.529 145 E N 0.143 120.303 120.200 -0.066 0.000 2.301 145 E HA 0.615 4.967 4.350 0.005 0.000 0.275 145 E C 0.185 176.735 176.600 -0.082 0.000 1.030 145 E CA -0.731 55.643 56.400 -0.044 0.000 0.852 145 E CB 0.512 30.209 29.700 -0.005 0.000 1.060 145 E HN 0.335 nan 8.360 nan 0.000 0.401 146 M N 3.383 122.950 119.600 -0.056 0.000 2.268 146 M HA 0.199 4.682 4.480 0.005 0.000 0.344 146 M C -0.146 176.130 176.300 -0.041 0.000 1.106 146 M CA -0.472 54.784 55.300 -0.073 0.000 1.010 146 M CB 1.290 33.874 32.600 -0.027 0.000 1.649 146 M HN 0.611 nan 8.290 nan 0.000 0.443 147 S N 3.373 119.033 115.700 -0.066 0.000 2.589 147 S HA 0.503 4.976 4.470 0.005 0.000 0.265 147 S C 0.453 175.046 174.600 -0.012 0.000 1.342 147 S CA -0.324 57.834 58.200 -0.071 0.000 1.005 147 S CB 0.771 63.912 63.200 -0.099 0.000 0.909 147 S HN 0.860 nan 8.310 nan 0.000 0.555 148 G N 0.330 109.116 108.800 -0.024 0.000 2.494 148 G HA2 0.530 4.493 3.960 0.005 0.000 0.270 148 G HA3 0.530 4.493 3.960 0.005 0.000 0.270 148 G C -2.901 172.028 174.900 0.048 0.000 1.423 148 G CA -1.728 43.393 45.100 0.035 0.000 1.055 148 G HN 0.642 nan 8.290 nan 0.000 0.536 149 P HA 0.317 nan 4.420 nan 0.000 0.267 149 P C -0.669 176.664 177.300 0.055 0.000 1.205 149 P CA -0.139 62.969 63.100 0.013 0.000 0.765 149 P CB 1.257 32.972 31.700 0.025 0.000 0.828 150 V N 4.649 124.557 119.914 -0.011 0.000 2.735 150 V HA 0.473 4.596 4.120 0.005 0.000 0.310 150 V C -0.544 175.617 176.094 0.111 0.000 1.061 150 V CA -0.423 61.959 62.300 0.138 0.000 0.913 150 V CB 1.627 33.492 31.823 0.069 0.000 1.005 150 V HN 0.307 nan 8.190 nan 0.000 0.428 151 F N 2.469 122.549 119.950 0.216 0.000 2.482 151 F HA 0.753 5.283 4.527 0.005 0.000 0.331 151 F C 0.545 176.498 175.800 0.254 0.000 1.115 151 F CA -0.263 57.884 58.000 0.245 0.000 0.955 151 F CB 2.293 41.394 39.000 0.169 0.000 1.136 151 F HN 0.623 nan 8.300 nan 0.000 0.452 152 T N -2.187 112.631 114.554 0.440 0.000 2.778 152 T HA 0.294 4.647 4.350 0.005 0.000 0.293 152 T C 0.208 175.063 174.700 0.259 0.000 1.144 152 T CA -0.828 61.470 62.100 0.330 0.000 1.010 152 T CB 1.581 70.652 68.868 0.338 0.000 1.325 152 T HN 0.352 nan 8.240 nan 0.000 0.515 153 D N 0.540 121.044 120.400 0.174 0.000 2.378 153 D HA 0.019 4.662 4.640 0.005 0.000 0.222 153 D C 1.709 178.041 176.300 0.053 0.000 0.980 153 D CA 0.766 54.835 54.000 0.115 0.000 0.907 153 D CB -0.045 40.802 40.800 0.080 0.000 0.899 153 D HN 0.541 nan 8.370 nan 0.000 0.527 154 S N -0.607 115.141 115.700 0.081 0.000 2.478 154 S HA 0.346 4.819 4.470 0.005 0.000 0.222 154 S C 1.276 175.786 174.600 -0.151 0.000 1.008 154 S CA 0.336 58.534 58.200 -0.003 0.000 0.928 154 S CB 1.174 64.422 63.200 0.081 0.000 0.781 154 S HN 0.454 nan 8.310 nan 0.000 0.518 155 G N 0.848 109.550 108.800 -0.162 0.000 2.334 155 G HA2 0.255 4.218 3.960 0.005 0.000 0.249 155 G HA3 0.255 4.218 3.960 0.005 0.000 0.249 155 G C -1.969 172.838 174.900 -0.155 0.000 1.327 155 G CA -1.027 43.896 45.100 -0.295 0.000 0.979 155 G HN 0.187 nan 8.290 nan 0.000 0.471 156 I N 1.759 122.185 120.570 -0.239 0.000 2.418 156 I HA 0.410 4.583 4.170 0.005 0.000 0.287 156 I C -0.165 175.786 176.117 -0.277 0.000 1.008 156 I CA -0.856 60.234 61.300 -0.350 0.000 1.104 156 I CB 1.809 39.498 38.000 -0.519 0.000 1.264 156 I HN 0.416 nan 8.210 nan 0.000 0.438 157 H N 6.225 125.272 119.070 -0.039 0.000 2.483 157 H HA 0.569 5.128 4.556 0.005 0.000 0.338 157 H C -0.617 174.751 175.328 0.066 0.000 1.152 157 H CA -0.571 55.541 56.048 0.105 0.000 1.264 157 H CB 2.444 32.396 29.762 0.316 0.000 1.510 157 H HN 0.368 nan 8.280 nan 0.000 0.530 158 I N 3.082 123.813 120.570 0.269 0.000 2.389 158 I HA 0.237 4.409 4.170 0.005 0.000 0.288 158 I C -0.235 176.100 176.117 0.363 0.000 0.999 158 I CA -0.355 61.106 61.300 0.268 0.000 1.129 158 I CB 1.354 39.552 38.000 0.331 0.000 1.288 158 I HN 0.250 nan 8.210 nan 0.000 0.444 159 I N 6.914 127.573 120.570 0.148 0.000 2.404 159 I HA 0.393 4.566 4.170 0.005 0.000 0.293 159 I C -0.846 175.175 176.117 -0.160 0.000 0.992 159 I CA -0.761 60.551 61.300 0.020 0.000 1.149 159 I CB 2.063 39.896 38.000 -0.278 0.000 1.315 159 I HN 0.362 nan 8.210 nan 0.000 0.446 160 L N 6.871 127.902 121.223 -0.320 0.000 2.343 160 L HA 0.498 4.841 4.340 0.005 0.000 0.278 160 L C -0.231 176.473 176.870 -0.277 0.000 0.996 160 L CA -0.356 54.199 54.840 -0.475 0.000 0.831 160 L CB 1.243 42.658 42.059 -1.073 0.000 1.232 160 L HN 0.567 nan 8.230 nan 0.000 0.413 161 R N 2.515 122.890 120.500 -0.209 0.000 2.248 161 R HA 0.275 4.618 4.340 0.005 0.000 0.328 161 R C 0.361 176.570 176.300 -0.153 0.000 1.067 161 R CA 0.669 56.665 56.100 -0.174 0.000 0.924 161 R CB 0.766 30.956 30.300 -0.183 0.000 1.013 161 R HN 0.892 nan 8.270 nan 0.000 0.454 162 T N 0.211 114.688 114.554 -0.129 0.000 3.037 162 T HA 0.187 4.539 4.350 0.005 0.000 0.252 162 T C 0.128 174.772 174.700 -0.093 0.000 1.073 162 T CA 0.184 62.225 62.100 -0.098 0.000 1.091 162 T CB 0.226 69.055 68.868 -0.066 0.000 0.935 162 T HN 0.662 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.126 120.200 -0.123 0.000 2.725 163 E HA 0.000 4.353 4.350 0.005 0.000 0.291 163 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 163 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440