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 1ule_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.093 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.186 0.000 1.302 2 L N 5.611 126.566 121.223 -0.447 0.000 2.289 2 L HA 0.823 5.162 4.340 -0.001 0.000 0.285 2 L C -2.014 174.478 176.870 -0.630 0.000 1.049 2 L CA 0.153 54.750 54.840 -0.406 0.000 0.804 2 L CB 0.908 42.779 42.059 -0.314 0.000 1.195 2 L HN 0.708 nan 8.230 nan 0.000 0.428 3 Y N 2.610 122.759 120.300 -0.252 0.000 2.545 3 Y HA 0.482 5.031 4.550 -0.001 0.000 0.348 3 Y C -0.717 175.013 175.900 -0.284 0.000 1.002 3 Y CA -0.582 57.387 58.100 -0.218 0.000 1.039 3 Y CB 1.793 40.192 38.460 -0.102 0.000 1.271 3 Y HN 0.578 nan 8.280 nan 0.000 0.467 4 H N 2.387 121.546 119.070 0.149 0.000 2.673 4 H HA 0.360 4.916 4.556 -0.001 0.000 0.293 4 H C -1.236 174.106 175.328 0.024 0.000 1.065 4 H CA -0.771 55.274 56.048 -0.005 0.000 1.236 4 H CB 1.165 30.902 29.762 -0.042 0.000 1.389 4 H HN 0.343 nan 8.280 nan 0.000 0.481 5 L N 4.849 126.131 121.223 0.099 0.000 2.268 5 L HA 0.319 4.659 4.340 -0.001 0.000 0.289 5 L C -1.286 175.711 176.870 0.212 0.000 1.064 5 L CA -0.155 54.791 54.840 0.177 0.000 0.824 5 L CB -0.594 41.541 42.059 0.127 0.000 1.202 5 L HN 0.352 nan 8.230 nan 0.000 0.433 6 F N 3.766 123.868 119.950 0.253 0.000 2.382 6 F HA 0.306 4.832 4.527 -0.001 0.000 0.331 6 F C 0.687 176.564 175.800 0.129 0.000 1.121 6 F CA -0.095 58.030 58.000 0.208 0.000 1.183 6 F CB 1.043 40.097 39.000 0.090 0.000 1.207 6 F HN 0.252 nan 8.300 nan 0.000 0.555 7 V N 4.358 124.289 119.914 0.028 0.000 2.788 7 V HA -0.014 4.105 4.120 -0.001 0.000 0.307 7 V C 0.381 176.297 176.094 -0.296 0.000 1.069 7 V CA -0.371 61.537 62.300 -0.652 0.000 1.173 7 V CB 0.054 31.514 31.823 -0.605 0.000 0.925 7 V HN 0.891 nan 8.190 nan 0.000 0.492 8 N N 3.658 122.138 118.700 -0.367 0.000 2.721 8 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 8 N C -0.294 175.176 175.510 -0.067 0.000 1.072 8 N CA 1.353 54.298 53.050 -0.175 0.000 0.710 8 N CB -1.161 37.236 38.487 -0.150 0.000 0.993 8 N HN 0.851 nan 8.380 nan 0.000 0.547 9 N N 0.137 118.831 118.700 -0.009 0.000 3.418 9 N HA 0.418 5.158 4.740 -0.001 0.000 0.316 9 N C -1.178 174.385 175.510 0.088 0.000 1.601 9 N CA -0.170 52.913 53.050 0.054 0.000 0.805 9 N CB 1.247 39.804 38.487 0.118 0.000 1.873 9 N HN 0.293 nan 8.380 nan 0.000 0.615 10 Q N -1.046 118.810 119.800 0.093 0.000 2.685 10 Q HA 0.627 4.967 4.340 -0.001 0.000 0.301 10 Q C -1.569 174.467 176.000 0.059 0.000 0.924 10 Q CA -0.948 54.894 55.803 0.064 0.000 0.755 10 Q CB 1.686 30.434 28.738 0.016 0.000 1.470 10 Q HN 0.263 nan 8.270 nan 0.000 0.434 11 V N -1.385 118.518 119.914 -0.019 0.000 2.638 11 V HA 0.691 4.811 4.120 -0.001 0.000 0.306 11 V C -0.941 175.077 176.094 -0.127 0.000 1.052 11 V CA -0.892 61.382 62.300 -0.043 0.000 0.885 11 V CB 1.433 33.197 31.823 -0.098 0.000 0.999 11 V HN 0.818 nan 8.190 nan 0.000 0.424 12 K N 5.125 125.498 120.400 -0.044 0.000 2.316 12 K HA 0.529 4.849 4.320 -0.001 0.000 0.289 12 K C -0.533 176.038 176.600 -0.049 0.000 1.070 12 K CA -0.256 56.011 56.287 -0.032 0.000 0.928 12 K CB 0.312 32.830 32.500 0.029 0.000 1.039 12 K HN 0.838 nan 8.250 nan 0.000 0.480 13 L N 4.303 125.456 121.223 -0.116 0.000 2.453 13 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 13 L C 1.420 178.361 176.870 0.118 0.000 1.182 13 L CA -0.357 54.433 54.840 -0.082 0.000 0.858 13 L CB 0.776 42.795 42.059 -0.066 0.000 1.120 13 L HN 0.752 nan 8.230 nan 0.000 0.474 14 Q N 2.419 122.375 119.800 0.261 0.000 2.170 14 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 14 Q C -0.421 175.657 176.000 0.131 0.000 0.976 14 Q CA 1.552 57.467 55.803 0.185 0.000 0.858 14 Q CB 0.184 29.030 28.738 0.179 0.000 0.907 14 Q HN 0.738 nan 8.270 nan 0.000 0.433 15 N N -0.201 118.586 118.700 0.145 0.000 2.357 15 N HA 0.234 4.974 4.740 -0.001 0.000 0.284 15 N C -1.809 173.782 175.510 0.134 0.000 1.236 15 N CA -0.775 52.345 53.050 0.116 0.000 0.774 15 N CB 1.396 39.945 38.487 0.103 0.000 1.534 15 N HN -0.102 nan 8.380 nan 0.000 0.478 16 D N 0.534 121.004 120.400 0.117 0.000 2.443 16 D HA -0.000 4.639 4.640 -0.001 0.000 0.239 16 D C -0.662 175.756 176.300 0.196 0.000 1.136 16 D CA 0.438 54.527 54.000 0.149 0.000 0.879 16 D CB 0.510 41.377 40.800 0.112 0.000 1.195 16 D HN 0.287 nan 8.370 nan 0.000 0.443 17 F N 3.312 123.333 119.950 0.117 0.000 2.438 17 F HA 0.141 4.668 4.527 -0.001 0.000 0.360 17 F C 0.683 176.569 175.800 0.144 0.000 1.118 17 F CA -0.201 57.892 58.000 0.154 0.000 1.164 17 F CB 0.131 39.281 39.000 0.250 0.000 1.131 17 F HN 0.217 nan 8.300 nan 0.000 0.527 18 K N 5.396 125.665 120.400 -0.218 0.000 2.283 18 K HA 0.676 4.996 4.320 -0.001 0.000 0.257 18 K C -3.140 173.286 176.600 -0.290 0.000 1.066 18 K CA -2.471 53.722 56.287 -0.157 0.000 0.891 18 K CB 0.885 33.350 32.500 -0.058 0.000 1.438 18 K HN 0.104 nan 8.250 nan 0.000 0.464 19 P HA -0.084 nan 4.420 nan 0.000 0.261 19 P C -0.559 176.621 177.300 -0.200 0.000 1.173 19 P CA 0.933 63.912 63.100 -0.200 0.000 0.760 19 P CB 0.249 31.874 31.700 -0.124 0.000 0.783 20 E N -0.973 119.091 120.200 -0.226 0.000 4.252 20 E HA -0.134 4.215 4.350 -0.001 0.000 0.373 20 E C 0.053 176.517 176.600 -0.226 0.000 0.570 20 E CA 0.885 57.175 56.400 -0.183 0.000 1.570 20 E CB -1.903 27.732 29.700 -0.109 0.000 1.887 20 E HN 0.454 nan 8.360 nan 0.000 0.407 21 S N 0.688 116.167 115.700 -0.368 0.000 2.568 21 S HA 0.317 4.787 4.470 -0.001 0.000 0.282 21 S C 0.335 174.746 174.600 -0.314 0.000 1.338 21 S CA 0.140 58.069 58.200 -0.451 0.000 1.045 21 S CB 1.364 63.949 63.200 -1.025 0.000 0.873 21 S HN 0.151 nan 8.310 nan 0.000 0.516 22 V N 1.733 121.690 119.914 0.072 0.000 2.577 22 V HA 0.713 4.833 4.120 -0.001 0.000 0.303 22 V C -0.264 176.140 176.094 0.515 0.000 1.042 22 V CA -0.819 61.643 62.300 0.270 0.000 0.872 22 V CB 1.630 33.538 31.823 0.141 0.000 0.998 22 V HN 0.945 nan 8.190 nan 0.000 0.423 23 A N 3.617 126.728 122.820 0.486 0.000 2.291 23 A HA 0.892 5.212 4.320 -0.001 0.000 0.311 23 A C -0.011 177.651 177.584 0.129 0.000 1.224 23 A CA -0.308 51.900 52.037 0.284 0.000 0.821 23 A CB 1.188 20.258 19.000 0.116 0.000 1.172 23 A HN 1.365 nan 8.150 nan 0.000 0.494 24 A N 3.790 126.669 122.820 0.097 0.000 2.273 24 A HA 0.654 4.973 4.320 -0.001 0.000 0.320 24 A C -0.370 177.177 177.584 -0.062 0.000 1.358 24 A CA -0.286 51.764 52.037 0.021 0.000 0.910 24 A CB -0.177 18.869 19.000 0.076 0.000 1.159 24 A HN 0.742 nan 8.150 nan 0.000 0.526 25 I N 2.790 123.269 120.570 -0.151 0.000 2.331 25 I HA 0.396 4.565 4.170 -0.001 0.000 0.292 25 I C 0.279 176.255 176.117 -0.235 0.000 0.998 25 I CA -0.158 60.990 61.300 -0.253 0.000 1.267 25 I CB 1.144 38.859 38.000 -0.475 0.000 1.386 25 I HN 0.626 nan 8.210 nan 0.000 0.476 26 R N 3.936 124.322 120.500 -0.191 0.000 2.628 26 R HA 0.481 4.821 4.340 -0.001 0.000 0.288 26 R C -0.968 175.247 176.300 -0.142 0.000 0.980 26 R CA -0.669 55.337 56.100 -0.156 0.000 0.891 26 R CB 2.412 32.662 30.300 -0.083 0.000 1.188 26 R HN 0.585 nan 8.270 nan 0.000 0.450 27 S N 0.298 115.911 115.700 -0.145 0.000 2.525 27 S HA 0.141 4.610 4.470 -0.001 0.000 0.290 27 S C 0.964 175.579 174.600 0.025 0.000 1.152 27 S CA -0.644 57.527 58.200 -0.048 0.000 1.072 27 S CB 1.279 64.465 63.200 -0.022 0.000 1.027 27 S HN 0.677 nan 8.310 nan 0.000 0.500 28 S N 2.882 118.611 115.700 0.049 0.000 2.603 28 S HA 0.515 4.984 4.470 -0.001 0.000 0.220 28 S C 0.515 175.169 174.600 0.090 0.000 0.967 28 S CA 0.089 58.320 58.200 0.053 0.000 0.920 28 S CB -0.327 62.894 63.200 0.034 0.000 0.773 28 S HN 1.113 nan 8.310 nan 0.000 0.529 29 A N 0.549 123.455 122.820 0.144 0.000 2.599 29 A HA 0.732 5.051 4.320 -0.001 0.000 0.290 29 A C -1.946 175.835 177.584 0.327 0.000 1.101 29 A CA -0.778 51.371 52.037 0.188 0.000 0.674 29 A CB 0.840 19.916 19.000 0.128 0.000 1.277 29 A HN 0.421 nan 8.150 nan 0.000 0.419 30 F N 1.747 121.773 119.950 0.127 0.000 2.612 30 F HA 0.481 5.008 4.527 -0.001 0.000 0.332 30 F C -1.045 174.793 175.800 0.063 0.000 1.167 30 F CA -1.088 56.996 58.000 0.140 0.000 0.970 30 F CB 1.623 40.714 39.000 0.152 0.000 1.234 30 F HN 0.461 nan 8.300 nan 0.000 0.453 31 N N 4.954 123.339 118.700 -0.525 0.000 2.521 31 N HA 0.091 4.830 4.740 -0.001 0.000 0.236 31 N C 0.801 175.875 175.510 -0.727 0.000 1.067 31 N CA -0.022 52.752 53.050 -0.461 0.000 0.939 31 N CB 1.570 39.880 38.487 -0.295 0.000 1.201 31 N HN 0.588 nan 8.380 nan 0.000 0.511 32 S N 1.653 117.013 115.700 -0.566 0.000 2.402 32 S HA -0.123 4.347 4.470 -0.001 0.000 0.233 32 S C 1.282 175.732 174.600 -0.251 0.000 1.030 32 S CA 1.262 59.234 58.200 -0.380 0.000 1.003 32 S CB 0.120 63.280 63.200 -0.066 0.000 0.813 32 S HN 0.444 nan 8.310 nan 0.000 0.477 33 K N 1.687 121.956 120.400 -0.219 0.000 2.500 33 K HA 0.274 4.593 4.320 -0.001 0.000 0.206 33 K C 0.697 177.175 176.600 -0.204 0.000 1.034 33 K CA -0.123 56.065 56.287 -0.165 0.000 1.179 33 K CB -0.273 32.158 32.500 -0.115 0.000 0.884 33 K HN 0.296 nan 8.250 nan 0.000 0.493 34 G N -0.112 108.513 108.800 -0.292 0.000 2.539 34 G HA2 0.411 4.370 3.960 -0.001 0.000 0.258 34 G HA3 0.411 4.370 3.960 -0.001 0.000 0.258 34 G C 0.367 175.099 174.900 -0.280 0.000 1.202 34 G CA -0.248 44.670 45.100 -0.304 0.000 0.851 34 G HN 0.207 nan 8.290 nan 0.000 0.556 35 G N -1.100 107.546 108.800 -0.257 0.000 2.736 35 G HA2 0.481 4.441 3.960 -0.001 0.000 0.229 35 G HA3 0.481 4.441 3.960 -0.001 0.000 0.229 35 G C -0.002 174.736 174.900 -0.270 0.000 1.380 35 G CA -0.356 44.602 45.100 -0.236 0.000 1.040 35 G HN 0.651 nan 8.290 nan 0.000 0.568 36 T N 1.196 115.614 114.554 -0.226 0.000 2.829 36 T HA 0.392 4.742 4.350 -0.001 0.000 0.293 36 T C -0.054 174.515 174.700 -0.219 0.000 0.970 36 T CA 0.643 62.610 62.100 -0.220 0.000 1.168 36 T CB 0.240 69.007 68.868 -0.170 0.000 0.911 36 T HN 0.367 nan 8.240 nan 0.000 0.535 37 T N 3.660 118.076 114.554 -0.229 0.000 2.807 37 T HA 0.571 4.921 4.350 -0.001 0.000 0.279 37 T C -0.374 174.222 174.700 -0.173 0.000 0.993 37 T CA -0.584 61.391 62.100 -0.209 0.000 0.970 37 T CB 1.439 70.152 68.868 -0.257 0.000 0.950 37 T HN 0.312 nan 8.240 nan 0.000 0.441 38 V N 3.479 123.256 119.914 -0.228 0.000 2.735 38 V HA 0.628 4.748 4.120 -0.001 0.000 0.310 38 V C -1.226 174.659 176.094 -0.348 0.000 1.061 38 V CA -0.860 61.306 62.300 -0.224 0.000 0.913 38 V CB 1.728 33.477 31.823 -0.123 0.000 1.005 38 V HN 0.849 nan 8.190 nan 0.000 0.428 39 F N 3.148 123.109 119.950 0.019 0.000 2.518 39 F HA 0.574 5.101 4.527 -0.001 0.000 0.323 39 F C 0.225 176.046 175.800 0.035 0.000 1.129 39 F CA -0.570 57.451 58.000 0.034 0.000 0.920 39 F CB 1.973 40.986 39.000 0.021 0.000 1.160 39 F HN 0.381 nan 8.300 nan 0.000 0.440 40 N N 2.936 121.750 118.700 0.191 0.000 2.284 40 N HA 0.410 5.150 4.740 -0.001 0.000 0.300 40 N C -1.485 174.050 175.510 0.043 0.000 1.047 40 N CA -0.552 52.620 53.050 0.203 0.000 0.821 40 N CB 1.894 40.513 38.487 0.219 0.000 1.337 40 N HN 0.285 nan 8.380 nan 0.000 0.482 41 F N 1.800 121.748 119.950 -0.004 0.000 2.385 41 F HA 0.459 4.986 4.527 -0.001 0.000 0.360 41 F C 0.287 176.101 175.800 0.023 0.000 1.122 41 F CA -0.562 57.401 58.000 -0.061 0.000 1.090 41 F CB 0.744 39.641 39.000 -0.173 0.000 1.150 41 F HN 0.102 nan 8.300 nan 0.000 0.472 42 L N 2.952 124.240 121.223 0.108 0.000 2.334 42 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 42 L C 0.293 177.232 176.870 0.115 0.000 1.013 42 L CA -0.910 53.993 54.840 0.105 0.000 0.816 42 L CB 1.870 43.960 42.059 0.052 0.000 1.278 42 L HN 0.592 nan 8.230 nan 0.000 0.431 43 S N 0.890 116.658 115.700 0.114 0.000 2.681 43 S HA 0.468 4.937 4.470 -0.001 0.000 0.270 43 S C 1.123 175.767 174.600 0.073 0.000 1.209 43 S CA -0.095 58.170 58.200 0.110 0.000 0.988 43 S CB 1.551 64.815 63.200 0.107 0.000 1.006 43 S HN 0.709 nan 8.310 nan 0.000 0.558 44 A N 0.713 123.573 122.820 0.068 0.000 1.978 44 A HA 0.127 4.447 4.320 -0.001 0.000 0.220 44 A C 1.929 179.536 177.584 0.038 0.000 1.170 44 A CA 1.555 53.621 52.037 0.049 0.000 0.636 44 A CB -1.578 17.451 19.000 0.048 0.000 0.810 44 A HN 1.208 nan 8.150 nan 0.000 0.448 45 G N -1.571 107.252 108.800 0.039 0.000 3.181 45 G HA2 0.350 4.309 3.960 -0.001 0.000 0.219 45 G HA3 0.350 4.309 3.960 -0.001 0.000 0.219 45 G C 0.207 175.120 174.900 0.021 0.000 1.182 45 G CA 0.461 45.577 45.100 0.027 0.000 0.791 45 G HN 0.594 nan 8.290 nan 0.000 0.537 46 E N -0.536 119.681 120.200 0.027 0.000 2.694 46 E HA -0.154 4.196 4.350 -0.001 0.000 0.272 46 E C -0.413 176.196 176.600 0.014 0.000 1.040 46 E CA 0.062 56.474 56.400 0.021 0.000 0.809 46 E CB -1.334 28.370 29.700 0.007 0.000 1.389 46 E HN 0.432 nan 8.360 nan 0.000 0.413 47 N N 0.588 119.306 118.700 0.031 0.000 2.524 47 N HA 0.269 5.008 4.740 -0.001 0.000 0.283 47 N C 0.198 175.741 175.510 0.056 0.000 1.142 47 N CA -0.066 52.998 53.050 0.022 0.000 0.984 47 N CB 0.693 39.205 38.487 0.042 0.000 1.155 47 N HN 0.116 nan 8.380 nan 0.000 0.467 48 I N 3.405 123.995 120.570 0.034 0.000 2.256 48 I HA 0.054 4.223 4.170 -0.001 0.000 0.294 48 I C 1.613 177.840 176.117 0.183 0.000 1.127 48 I CA -0.191 61.175 61.300 0.110 0.000 1.247 48 I CB 0.321 38.369 38.000 0.079 0.000 1.460 48 I HN 0.356 nan 8.210 nan 0.000 0.511 49 L N 5.249 126.604 121.223 0.220 0.000 2.017 49 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 49 L C 0.548 177.583 176.870 0.275 0.000 1.073 49 L CA 1.312 56.322 54.840 0.283 0.000 0.745 49 L CB -0.204 42.056 42.059 0.335 0.000 0.894 49 L HN 0.450 nan 8.230 nan 0.000 0.432 50 L N -0.831 120.486 121.223 0.157 0.000 2.439 50 L HA 0.407 4.747 4.340 -0.001 0.000 0.270 50 L C -0.960 176.018 176.870 0.180 0.000 0.972 50 L CA -0.403 54.428 54.840 -0.016 0.000 0.836 50 L CB 1.428 43.157 42.059 -0.551 0.000 1.255 50 L HN -0.014 nan 8.230 nan 0.000 0.404 51 H N 5.102 124.217 119.070 0.074 0.000 2.539 51 H HA 0.678 5.234 4.556 -0.001 0.000 0.332 51 H C -1.313 173.995 175.328 -0.033 0.000 1.031 51 H CA -0.450 55.672 56.048 0.122 0.000 1.206 51 H CB 1.085 30.999 29.762 0.252 0.000 1.446 51 H HN 0.599 nan 8.280 nan 0.000 0.496 52 I N 4.552 124.902 120.570 -0.367 0.000 2.390 52 I HA 0.170 4.339 4.170 -0.001 0.000 0.283 52 I C -0.310 175.501 176.117 -0.511 0.000 1.016 52 I CA -0.532 60.515 61.300 -0.422 0.000 1.151 52 I CB 1.544 39.514 38.000 -0.049 0.000 1.293 52 I HN 0.494 nan 8.210 nan 0.000 0.458 53 S N 7.928 123.267 115.700 -0.602 0.000 2.532 53 S HA 0.546 5.016 4.470 -0.001 0.000 0.318 53 S C -0.345 174.111 174.600 -0.240 0.000 1.083 53 S CA -0.536 57.415 58.200 -0.416 0.000 1.131 53 S CB 0.072 63.051 63.200 -0.368 0.000 0.973 53 S HN 0.439 nan 8.310 nan 0.000 0.468 54 I N 5.509 126.002 120.570 -0.128 0.000 2.337 54 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 54 I C 0.491 176.490 176.117 -0.197 0.000 1.046 54 I CA -0.096 61.171 61.300 -0.054 0.000 1.324 54 I CB 0.536 38.599 38.000 0.104 0.000 1.409 54 I HN 0.411 nan 8.210 nan 0.000 0.494 55 R N 7.314 127.673 120.500 -0.236 0.000 2.335 55 R HA 0.281 4.620 4.340 -0.001 0.000 0.302 55 R C -2.105 173.901 176.300 -0.491 0.000 1.147 55 R CA -1.471 54.448 56.100 -0.303 0.000 1.111 55 R CB 1.094 31.284 30.300 -0.183 0.000 1.122 55 R HN 0.327 nan 8.270 nan 0.000 0.557 56 P HA -0.155 nan 4.420 nan 0.000 0.216 56 P C 1.425 178.523 177.300 -0.337 0.000 1.153 56 P CA 1.237 63.818 63.100 -0.865 0.000 0.848 56 P CB 0.314 31.631 31.700 -0.638 0.000 0.787 57 G N -0.206 108.448 108.800 -0.243 0.000 2.418 57 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 57 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 57 G C 1.542 176.387 174.900 -0.092 0.000 1.158 57 G CA 0.582 45.601 45.100 -0.134 0.000 0.771 57 G HN 0.311 nan 8.290 nan 0.000 0.545 58 E N -0.018 120.120 120.200 -0.104 0.000 2.478 58 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 58 E C 0.880 177.466 176.600 -0.022 0.000 1.045 58 E CA 0.122 56.488 56.400 -0.057 0.000 0.868 58 E CB 0.009 29.672 29.700 -0.061 0.000 0.885 58 E HN 0.287 nan 8.360 nan 0.000 0.505 59 N N -0.019 118.662 118.700 -0.031 0.000 2.740 59 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 59 N C -1.318 174.270 175.510 0.130 0.000 1.062 59 N CA 0.962 54.066 53.050 0.089 0.000 0.704 59 N CB -1.448 37.105 38.487 0.110 0.000 0.968 59 N HN 0.123 nan 8.380 nan 0.000 0.547 60 V N -2.638 117.322 119.914 0.077 0.000 3.147 60 V HA 0.739 4.859 4.120 -0.001 0.000 0.306 60 V C 0.046 176.178 176.094 0.063 0.000 1.209 60 V CA -1.153 61.204 62.300 0.095 0.000 1.023 60 V CB 2.195 34.051 31.823 0.055 0.000 1.059 60 V HN 0.059 nan 8.190 nan 0.000 0.435 61 I N 1.978 122.591 120.570 0.073 0.000 2.418 61 I HA 0.619 4.789 4.170 -0.001 0.000 0.287 61 I C -0.829 175.219 176.117 -0.114 0.000 1.008 61 I CA -0.958 60.316 61.300 -0.044 0.000 1.104 61 I CB 2.052 40.047 38.000 -0.009 0.000 1.264 61 I HN 0.469 nan 8.210 nan 0.000 0.438 62 V N 6.635 126.393 119.914 -0.259 0.000 2.459 62 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 62 V C -0.586 175.299 176.094 -0.348 0.000 1.029 62 V CA -0.528 61.677 62.300 -0.158 0.000 0.874 62 V CB 1.515 33.283 31.823 -0.091 0.000 0.985 62 V HN 0.359 nan 8.190 nan 0.000 0.438 63 F N 3.723 123.701 119.950 0.047 0.000 2.469 63 F HA 0.685 5.212 4.527 -0.001 0.000 0.332 63 F C 0.408 176.259 175.800 0.085 0.000 1.103 63 F CA -0.327 57.645 58.000 -0.047 0.000 0.979 63 F CB 1.654 40.566 39.000 -0.146 0.000 1.137 63 F HN 0.472 nan 8.300 nan 0.000 0.463 64 N N -0.018 118.832 118.700 0.249 0.000 3.106 64 N HA 0.568 5.308 4.740 -0.001 0.000 0.253 64 N C -1.749 174.106 175.510 0.576 0.000 1.506 64 N CA -0.534 52.797 53.050 0.468 0.000 0.876 64 N CB 2.309 41.006 38.487 0.351 0.000 1.452 64 N HN 0.475 nan 8.380 nan 0.000 0.542 65 S N -0.195 115.898 115.700 0.654 0.000 2.579 65 S HA 0.723 5.193 4.470 -0.001 0.000 0.272 65 S C -1.307 173.436 174.600 0.237 0.000 1.141 65 S CA -0.690 57.794 58.200 0.472 0.000 0.843 65 S CB 2.682 66.143 63.200 0.435 0.000 1.122 65 S HN 0.585 nan 8.310 nan 0.000 0.468 66 R N 1.276 121.752 120.500 -0.040 0.000 2.644 66 R HA 0.395 4.735 4.340 -0.001 0.000 0.257 66 R C -1.895 174.279 176.300 -0.210 0.000 1.082 66 R CA -0.555 55.361 56.100 -0.307 0.000 0.927 66 R CB 0.797 30.475 30.300 -1.038 0.000 1.258 66 R HN 0.648 nan 8.270 nan 0.000 0.459 67 L N 4.017 125.145 121.223 -0.159 0.000 2.453 67 L HA 0.218 4.558 4.340 -0.001 0.000 0.261 67 L C 1.889 178.673 176.870 -0.144 0.000 1.179 67 L CA -0.097 54.684 54.840 -0.098 0.000 0.813 67 L CB 0.808 42.831 42.059 -0.060 0.000 1.110 67 L HN 0.806 nan 8.230 nan 0.000 0.466 68 K N 1.766 122.111 120.400 -0.091 0.000 2.052 68 K HA -0.232 4.087 4.320 -0.001 0.000 0.215 68 K C 0.758 177.292 176.600 -0.110 0.000 1.053 68 K CA 2.439 58.672 56.287 -0.090 0.000 0.934 68 K CB -0.054 32.418 32.500 -0.047 0.000 0.717 68 K HN 0.659 nan 8.250 nan 0.000 0.450 69 N N -0.236 118.410 118.700 -0.089 0.000 2.321 69 N HA 0.143 4.882 4.740 -0.001 0.000 0.242 69 N C -0.281 175.171 175.510 -0.096 0.000 1.141 69 N CA -0.454 52.547 53.050 -0.083 0.000 0.864 69 N CB 1.330 39.787 38.487 -0.051 0.000 1.100 69 N HN 0.207 nan 8.380 nan 0.000 0.510 70 G N -0.264 108.452 108.800 -0.141 0.000 2.820 70 G HA2 0.757 4.717 3.960 -0.001 0.000 0.291 70 G HA3 0.757 4.717 3.960 -0.001 0.000 0.291 70 G C -0.892 173.884 174.900 -0.207 0.000 1.323 70 G CA -0.511 44.507 45.100 -0.138 0.000 1.055 70 G HN 0.171 nan 8.290 nan 0.000 0.520 71 A N -1.259 121.471 122.820 -0.151 0.000 2.269 71 A HA 0.675 4.995 4.320 -0.001 0.000 0.319 71 A C -0.795 176.697 177.584 -0.152 0.000 1.110 71 A CA -0.708 51.246 52.037 -0.138 0.000 0.847 71 A CB 0.499 19.493 19.000 -0.010 0.000 1.161 71 A HN 0.598 nan 8.150 nan 0.000 0.497 72 W N 0.168 121.472 121.300 0.007 0.000 2.112 72 W HA 0.436 5.096 4.660 -0.001 0.000 0.349 72 W C 1.017 177.565 176.519 0.048 0.000 1.289 72 W CA 0.975 58.331 57.345 0.017 0.000 1.256 72 W CB 0.707 30.166 29.460 -0.002 0.000 1.148 72 W HN 0.915 nan 8.180 nan 0.000 0.590 73 G N 1.326 110.350 108.800 0.374 0.000 2.702 73 G HA2 0.562 4.521 3.960 -0.001 0.000 0.254 73 G HA3 0.562 4.521 3.960 -0.001 0.000 0.254 73 G C -2.482 172.561 174.900 0.238 0.000 1.380 73 G CA -1.207 44.041 45.100 0.247 0.000 1.042 73 G HN 0.257 nan 8.290 nan 0.000 0.557 74 P HA 0.157 nan 4.420 nan 0.000 0.269 74 P C -0.658 176.766 177.300 0.206 0.000 1.209 74 P CA 0.212 63.410 63.100 0.163 0.000 0.776 74 P CB 1.132 32.908 31.700 0.126 0.000 0.876 75 E N 1.485 121.790 120.200 0.175 0.000 2.266 75 E HA 0.253 4.602 4.350 -0.001 0.000 0.277 75 E C -0.305 176.431 176.600 0.227 0.000 1.018 75 E CA -0.496 56.023 56.400 0.199 0.000 0.840 75 E CB 1.059 30.832 29.700 0.122 0.000 1.082 75 E HN 0.428 nan 8.360 nan 0.000 0.395 76 E N 2.622 123.016 120.200 0.324 0.000 2.155 76 E HA 0.271 4.621 4.350 -0.001 0.000 0.264 76 E C -0.685 176.155 176.600 0.399 0.000 0.886 76 E CA -0.568 56.031 56.400 0.331 0.000 0.752 76 E CB 1.384 31.323 29.700 0.399 0.000 1.133 76 E HN 0.380 nan 8.360 nan 0.000 0.414 77 R N 2.809 123.485 120.500 0.293 0.000 2.795 77 R HA 0.767 5.106 4.340 -0.001 0.000 0.275 77 R C -0.493 175.960 176.300 0.254 0.000 0.981 77 R CA -0.887 55.389 56.100 0.293 0.000 0.917 77 R CB 1.326 31.729 30.300 0.172 0.000 1.202 77 R HN 0.478 nan 8.270 nan 0.000 0.469 78 I N -2.548 118.187 120.570 0.275 0.000 2.969 78 I HA 0.603 4.772 4.170 -0.001 0.000 0.307 78 I C -2.694 173.522 176.117 0.166 0.000 1.149 78 I CA -3.219 58.210 61.300 0.214 0.000 1.008 78 I CB 2.757 40.914 38.000 0.261 0.000 1.232 78 I HN 0.478 nan 8.210 nan 0.000 0.435 79 P HA -0.033 nan 4.420 nan 0.000 0.271 79 P C -0.413 176.952 177.300 0.109 0.000 1.216 79 P CA 0.248 63.414 63.100 0.109 0.000 0.776 79 P CB 0.783 32.528 31.700 0.074 0.000 0.881 80 Y N 4.178 124.487 120.300 0.015 0.000 2.263 80 Y HA 0.102 4.652 4.550 -0.001 0.000 0.292 80 Y C 1.196 177.112 175.900 0.026 0.000 1.130 80 Y CA 0.792 58.900 58.100 0.014 0.000 1.179 80 Y CB -0.574 37.916 38.460 0.050 0.000 0.998 80 Y HN 0.466 nan 8.280 nan 0.000 0.532 81 A N 1.525 124.297 122.820 -0.079 0.000 2.565 81 A HA 0.042 4.362 4.320 -0.001 0.000 0.237 81 A C 0.485 177.946 177.584 -0.205 0.000 1.053 81 A CA 0.509 52.449 52.037 -0.162 0.000 0.755 81 A CB -0.573 18.421 19.000 -0.010 0.000 0.980 81 A HN 0.626 nan 8.150 nan 0.000 0.506 82 E N 0.727 120.798 120.200 -0.215 0.000 2.271 82 E HA -0.199 4.150 4.350 -0.001 0.000 0.223 82 E C 0.153 176.684 176.600 -0.115 0.000 1.223 82 E CA 0.777 57.070 56.400 -0.178 0.000 0.704 82 E CB -0.847 28.741 29.700 -0.187 0.000 1.194 82 E HN 0.667 nan 8.360 nan 0.000 0.375 83 K N -0.752 119.510 120.400 -0.230 0.000 2.424 83 K HA 0.209 4.529 4.320 -0.001 0.000 0.200 83 K C 0.491 176.802 176.600 -0.481 0.000 1.279 83 K CA 0.739 56.773 56.287 -0.422 0.000 0.918 83 K CB 0.395 32.303 32.500 -0.987 0.000 1.287 83 K HN 0.041 nan 8.250 nan 0.000 0.502 84 F N 1.613 121.484 119.950 -0.132 0.000 2.397 84 F HA 0.423 4.950 4.527 -0.001 0.000 0.331 84 F C 0.769 176.449 175.800 -0.200 0.000 1.090 84 F CA -0.867 57.033 58.000 -0.166 0.000 1.065 84 F CB 1.193 40.112 39.000 -0.134 0.000 1.184 84 F HN -0.281 nan 8.300 nan 0.000 0.499 85 R N 4.758 125.203 120.500 -0.091 0.000 2.320 85 R HA 0.394 4.733 4.340 -0.001 0.000 0.319 85 R C -2.935 173.295 176.300 -0.116 0.000 0.969 85 R CA -1.904 54.140 56.100 -0.093 0.000 0.857 85 R CB 1.239 31.367 30.300 -0.287 0.000 1.160 85 R HN 0.309 nan 8.270 nan 0.000 0.491 86 P HA 0.170 nan 4.420 nan 0.000 0.274 86 P C -2.201 175.121 177.300 0.037 0.000 1.237 86 P CA -1.030 62.047 63.100 -0.039 0.000 0.793 86 P CB 0.986 32.701 31.700 0.025 0.000 0.977 87 P HA 0.128 nan 4.420 nan 0.000 0.261 87 P C -0.256 177.121 177.300 0.129 0.000 1.268 87 P CA 0.408 63.589 63.100 0.135 0.000 0.833 87 P CB 0.219 31.987 31.700 0.113 0.000 1.231 88 N N 2.074 120.815 118.700 0.068 0.000 2.886 88 N HA 0.212 4.951 4.740 -0.001 0.000 0.285 88 N C -2.560 172.955 175.510 0.008 0.000 1.706 88 N CA -1.505 51.571 53.050 0.042 0.000 0.904 88 N CB 0.977 39.472 38.487 0.013 0.000 1.224 88 N HN 0.228 nan 8.380 nan 0.000 0.488 89 P HA 0.049 nan 4.420 nan 0.000 0.272 89 P C -0.408 176.849 177.300 -0.072 0.000 1.230 89 P CA 0.077 63.199 63.100 0.037 0.000 0.788 89 P CB 1.348 33.160 31.700 0.188 0.000 0.949 90 S N 0.828 116.521 115.700 -0.011 0.000 2.651 90 S HA 0.789 5.258 4.470 -0.001 0.000 0.279 90 S C -0.874 173.729 174.600 0.005 0.000 1.148 90 S CA -0.829 57.318 58.200 -0.089 0.000 0.837 90 S CB 1.229 64.372 63.200 -0.095 0.000 1.138 90 S HN 0.340 nan 8.310 nan 0.000 0.478 91 I N 1.164 121.671 120.570 -0.105 0.000 2.548 91 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 91 I C -1.036 174.975 176.117 -0.178 0.000 1.103 91 I CA -0.387 60.847 61.300 -0.110 0.000 1.049 91 I CB 2.626 40.563 38.000 -0.106 0.000 1.232 91 I HN 0.669 nan 8.210 nan 0.000 0.429 92 T N 5.359 119.792 114.554 -0.202 0.000 2.792 92 T HA 0.578 4.928 4.350 -0.001 0.000 0.280 92 T C -0.434 174.184 174.700 -0.137 0.000 0.990 92 T CA -0.515 61.506 62.100 -0.131 0.000 0.960 92 T CB 2.042 70.847 68.868 -0.105 0.000 0.939 92 T HN 0.165 nan 8.240 nan 0.000 0.439 93 V N 4.950 124.838 119.914 -0.044 0.000 2.487 93 V HA 0.567 4.686 4.120 -0.001 0.000 0.298 93 V C -0.436 175.747 176.094 0.149 0.000 1.028 93 V CA -0.785 61.495 62.300 -0.035 0.000 0.860 93 V CB 1.553 33.249 31.823 -0.211 0.000 0.991 93 V HN 0.798 nan 8.190 nan 0.000 0.427 94 I N 3.350 123.974 120.570 0.091 0.000 2.465 94 I HA 0.401 4.571 4.170 -0.001 0.000 0.291 94 I C -0.760 175.298 176.117 -0.099 0.000 1.014 94 I CA -0.522 60.759 61.300 -0.031 0.000 1.093 94 I CB 2.182 40.044 38.000 -0.231 0.000 1.267 94 I HN 0.513 nan 8.210 nan 0.000 0.431 95 D N 5.469 125.741 120.400 -0.214 0.000 2.347 95 D HA 0.132 4.772 4.640 -0.001 0.000 0.235 95 D C 0.266 176.316 176.300 -0.417 0.000 1.149 95 D CA 0.038 53.855 54.000 -0.305 0.000 0.850 95 D CB 0.643 41.225 40.800 -0.363 0.000 1.061 95 D HN 0.466 nan 8.370 nan 0.000 0.487 96 H N 2.953 121.922 119.070 -0.169 0.000 2.507 96 H HA 0.218 4.774 4.556 -0.001 0.000 0.294 96 H C 1.550 176.792 175.328 -0.142 0.000 1.064 96 H CA 0.490 56.470 56.048 -0.113 0.000 1.138 96 H CB 0.771 30.510 29.762 -0.038 0.000 1.515 96 H HN 0.757 nan 8.280 nan 0.000 0.547 97 G N 2.203 110.929 108.800 -0.124 0.000 4.526 97 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.217 97 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.217 97 G C 1.136 175.960 174.900 -0.128 0.000 1.428 97 G CA 0.599 45.630 45.100 -0.114 0.000 0.928 97 G HN 0.515 nan 8.290 nan 0.000 0.639 98 D N 1.456 121.803 120.400 -0.089 0.000 2.360 98 D HA 0.222 4.862 4.640 -0.001 0.000 0.210 98 D C 1.167 177.409 176.300 -0.096 0.000 1.047 98 D CA 1.136 55.085 54.000 -0.084 0.000 0.854 98 D CB 0.031 40.795 40.800 -0.060 0.000 0.936 98 D HN 1.070 nan 8.370 nan 0.000 0.514 99 R N -1.787 118.648 120.500 -0.109 0.000 2.712 99 R HA 0.505 4.845 4.340 -0.001 0.000 0.272 99 R C -1.649 174.604 176.300 -0.077 0.000 1.032 99 R CA -0.910 55.156 56.100 -0.056 0.000 0.874 99 R CB 0.221 30.565 30.300 0.073 0.000 1.256 99 R HN -0.150 nan 8.270 nan 0.000 0.468 100 F N 0.603 120.672 119.950 0.199 0.000 2.425 100 F HA 0.393 4.919 4.527 -0.000 0.000 0.331 100 F C 0.430 176.310 175.800 0.134 0.000 1.085 100 F CA -0.546 57.535 58.000 0.135 0.000 1.028 100 F CB 2.084 41.121 39.000 0.063 0.000 1.177 100 F HN 0.407 nan 8.300 nan 0.000 0.487 101 Q N 3.094 123.061 119.800 0.278 0.000 2.322 101 Q HA 0.616 4.956 4.340 -0.001 0.000 0.265 101 Q C -1.657 174.257 176.000 -0.143 0.000 0.985 101 Q CA -0.736 55.053 55.803 -0.024 0.000 0.849 101 Q CB 1.403 30.240 28.738 0.164 0.000 1.274 101 Q HN 0.633 nan 8.270 nan 0.000 0.449 102 I N 3.521 123.894 120.570 -0.327 0.000 2.436 102 I HA 0.479 4.649 4.170 -0.001 0.000 0.289 102 I C -0.476 175.319 176.117 -0.537 0.000 1.010 102 I CA -0.490 60.583 61.300 -0.378 0.000 1.098 102 I CB 1.720 39.527 38.000 -0.322 0.000 1.266 102 I HN 0.415 nan 8.210 nan 0.000 0.434 103 R N 5.354 125.525 120.500 -0.548 0.000 2.561 103 R HA 0.614 4.954 4.340 -0.001 0.000 0.297 103 R C -1.029 174.910 176.300 -0.601 0.000 0.969 103 R CA -0.618 55.185 56.100 -0.494 0.000 0.879 103 R CB 1.933 32.077 30.300 -0.261 0.000 1.178 103 R HN 0.423 nan 8.270 nan 0.000 0.445 104 F N 0.353 120.201 119.950 -0.171 0.000 2.511 104 F HA 0.253 4.780 4.527 -0.001 0.000 0.340 104 F C 1.839 177.471 175.800 -0.280 0.000 1.094 104 F CA -0.595 57.242 58.000 -0.272 0.000 1.119 104 F CB 0.558 39.268 39.000 -0.483 0.000 1.775 104 F HN 0.373 nan 8.300 nan 0.000 0.536 105 D N -1.232 119.074 120.400 -0.157 0.000 2.194 105 D HA -0.037 4.603 4.640 -0.001 0.000 0.204 105 D C -0.385 175.606 176.300 -0.516 0.000 0.964 105 D CA 1.536 55.292 54.000 -0.408 0.000 0.846 105 D CB 0.098 40.534 40.800 -0.608 0.000 0.962 105 D HN 0.236 nan 8.370 nan 0.000 0.490 106 Y N -0.589 119.669 120.300 -0.071 0.000 2.602 106 Y HA 0.479 5.028 4.550 -0.001 0.000 0.342 106 Y C 1.089 176.966 175.900 -0.038 0.000 1.029 106 Y CA -0.727 57.335 58.100 -0.063 0.000 1.080 106 Y CB 2.143 40.548 38.460 -0.092 0.000 1.284 106 Y HN 0.039 nan 8.280 nan 0.000 0.485 107 G N 0.580 109.475 108.800 0.159 0.000 2.795 107 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.664 107 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.664 107 G C -0.337 174.597 174.900 0.056 0.000 1.381 107 G CA -0.639 44.512 45.100 0.086 0.000 0.853 107 G HN 0.951 nan 8.290 nan 0.000 0.545 108 T N -1.140 113.440 114.554 0.044 0.000 2.788 108 T HA 0.630 4.980 4.350 -0.001 0.000 0.287 108 T C 1.059 175.748 174.700 -0.019 0.000 1.007 108 T CA 0.401 62.516 62.100 0.025 0.000 1.005 108 T CB 1.077 69.973 68.868 0.047 0.000 1.012 108 T HN 1.418 nan 8.240 nan 0.000 0.530 109 S N 0.303 115.955 115.700 -0.079 0.000 2.584 109 S HA 0.400 4.870 4.470 -0.001 0.000 0.270 109 S C -0.062 174.338 174.600 -0.334 0.000 1.346 109 S CA -0.598 57.439 58.200 -0.272 0.000 1.018 109 S CB -0.103 62.831 63.200 -0.443 0.000 0.899 109 S HN 0.543 nan 8.310 nan 0.000 0.542 110 I N 1.588 121.881 120.570 -0.461 0.000 2.404 110 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 110 I C -1.002 174.782 176.117 -0.556 0.000 0.992 110 I CA -0.282 60.788 61.300 -0.382 0.000 1.149 110 I CB 0.829 38.601 38.000 -0.381 0.000 1.315 110 I HN 0.490 nan 8.210 nan 0.000 0.446 111 Y N 5.607 125.858 120.300 -0.082 0.000 2.335 111 Y HA 0.473 5.023 4.550 -0.001 0.000 0.338 111 Y C -0.847 175.072 175.900 0.032 0.000 0.977 111 Y CA -0.609 57.484 58.100 -0.011 0.000 1.114 111 Y CB 1.419 39.867 38.460 -0.020 0.000 1.182 111 Y HN 0.447 nan 8.280 nan 0.000 0.463 112 Y N 4.254 124.603 120.300 0.082 0.000 2.338 112 Y HA 0.412 4.962 4.550 -0.001 0.000 0.328 112 Y C -0.639 175.370 175.900 0.181 0.000 0.965 112 Y CA -1.259 56.896 58.100 0.092 0.000 1.208 112 Y CB 0.572 39.070 38.460 0.063 0.000 1.132 112 Y HN 0.606 nan 8.280 nan 0.000 0.469 113 N N 5.784 124.369 118.700 -0.191 0.000 2.458 113 N HA 0.025 4.765 4.740 -0.001 0.000 0.258 113 N C -0.536 174.874 175.510 -0.166 0.000 1.219 113 N CA 0.189 53.151 53.050 -0.146 0.000 0.902 113 N CB 0.797 39.193 38.487 -0.152 0.000 1.076 113 N HN 0.627 nan 8.380 nan 0.000 0.455 114 K N 2.059 122.453 120.400 -0.010 0.000 2.448 114 K HA 0.033 4.353 4.320 -0.001 0.000 0.278 114 K C 1.054 177.692 176.600 0.063 0.000 1.009 114 K CA 0.324 56.672 56.287 0.101 0.000 0.995 114 K CB 1.197 33.701 32.500 0.006 0.000 0.917 114 K HN 0.452 nan 8.250 nan 0.000 0.481 115 R N 1.687 122.281 120.500 0.157 0.000 2.257 115 R HA 0.240 4.579 4.340 -0.001 0.000 0.195 115 R C 0.320 176.694 176.300 0.123 0.000 0.921 115 R CA 0.232 56.402 56.100 0.116 0.000 1.069 115 R CB 0.473 30.867 30.300 0.156 0.000 1.115 115 R HN 0.461 nan 8.270 nan 0.000 0.571 116 I N 2.916 123.586 120.570 0.168 0.000 2.354 116 I HA 0.178 4.348 4.170 -0.001 0.000 0.286 116 I C -0.307 175.888 176.117 0.130 0.000 1.007 116 I CA -0.760 60.621 61.300 0.135 0.000 1.167 116 I CB 1.620 39.708 38.000 0.147 0.000 1.320 116 I HN -0.248 nan 8.210 nan 0.000 0.458 117 K N 6.946 127.397 120.400 0.085 0.000 2.199 117 K HA 0.248 4.567 4.320 -0.001 0.000 0.226 117 K C -0.335 176.308 176.600 0.073 0.000 1.237 117 K CA 0.177 56.504 56.287 0.067 0.000 1.170 117 K CB -0.503 32.020 32.500 0.039 0.000 1.418 117 K HN 0.622 nan 8.250 nan 0.000 0.255 118 E N 0.617 120.880 120.200 0.105 0.000 2.408 118 E HA 0.300 4.650 4.350 -0.001 0.000 0.275 118 E C -0.744 175.944 176.600 0.147 0.000 0.935 118 E CA -0.994 55.471 56.400 0.107 0.000 0.775 118 E CB 1.452 31.216 29.700 0.107 0.000 1.277 118 E HN 0.137 nan 8.360 nan 0.000 0.455 119 N N 0.380 119.162 118.700 0.137 0.000 2.515 119 N HA 0.410 5.149 4.740 -0.001 0.000 0.279 119 N C -0.849 174.797 175.510 0.227 0.000 1.164 119 N CA -0.311 52.847 53.050 0.179 0.000 0.982 119 N CB 1.379 39.943 38.487 0.129 0.000 1.170 119 N HN 0.515 nan 8.380 nan 0.000 0.474 120 A N 0.201 123.218 122.820 0.329 0.000 2.331 120 A HA 0.577 4.896 4.320 -0.001 0.000 0.283 120 A C 0.665 178.385 177.584 0.226 0.000 1.142 120 A CA -0.253 51.973 52.037 0.315 0.000 0.812 120 A CB 0.319 19.599 19.000 0.467 0.000 1.074 120 A HN 0.731 nan 8.150 nan 0.000 0.497 121 A N 1.535 124.436 122.820 0.135 0.000 2.288 121 A HA 0.663 4.982 4.320 -0.001 0.000 0.216 121 A C 0.850 178.443 177.584 0.014 0.000 1.199 121 A CA 1.022 53.108 52.037 0.081 0.000 0.891 121 A CB -0.052 18.988 19.000 0.067 0.000 0.923 121 A HN 2.137 nan 8.150 nan 0.000 0.500 122 A N -0.691 122.116 122.820 -0.023 0.000 2.610 122 A HA 0.711 5.030 4.320 -0.001 0.000 0.291 122 A C -1.470 175.981 177.584 -0.221 0.000 1.086 122 A CA -0.412 51.556 52.037 -0.116 0.000 0.677 122 A CB 0.686 19.648 19.000 -0.063 0.000 1.278 122 A HN 0.225 nan 8.150 nan 0.000 0.414 123 I N 0.902 121.283 120.570 -0.315 0.000 2.436 123 I HA 0.614 4.783 4.170 -0.001 0.000 0.289 123 I C 0.367 176.368 176.117 -0.193 0.000 1.010 123 I CA -0.543 60.483 61.300 -0.456 0.000 1.098 123 I CB 1.965 39.545 38.000 -0.699 0.000 1.266 123 I HN 0.821 nan 8.210 nan 0.000 0.434 124 A N 5.643 128.404 122.820 -0.098 0.000 2.320 124 A HA 0.755 5.074 4.320 -0.001 0.000 0.334 124 A C -1.668 175.989 177.584 0.123 0.000 1.147 124 A CA -0.375 51.679 52.037 0.029 0.000 0.820 124 A CB 1.365 20.384 19.000 0.033 0.000 1.218 124 A HN 0.610 nan 8.150 nan 0.000 0.482 125 Y N 2.493 122.748 120.300 -0.075 0.000 2.331 125 Y HA 0.496 5.045 4.550 -0.001 0.000 0.326 125 Y C -1.415 174.351 175.900 -0.224 0.000 1.020 125 Y CA -2.077 55.869 58.100 -0.257 0.000 1.136 125 Y CB 1.324 39.720 38.460 -0.107 0.000 1.157 125 Y HN 0.668 nan 8.280 nan 0.000 0.444 126 N N 4.271 122.848 118.700 -0.206 0.000 2.258 126 N HA 0.869 5.608 4.740 -0.001 0.000 0.299 126 N C -1.587 173.744 175.510 -0.297 0.000 1.047 126 N CA -0.449 52.447 53.050 -0.257 0.000 0.814 126 N CB 2.197 40.617 38.487 -0.111 0.000 1.413 126 N HN 0.756 nan 8.380 nan 0.000 0.478 127 A N 0.517 123.150 122.820 -0.311 0.000 2.590 127 A HA 0.362 4.682 4.320 -0.001 0.000 0.296 127 A C 0.211 177.666 177.584 -0.215 0.000 1.050 127 A CA -0.392 51.489 52.037 -0.259 0.000 0.697 127 A CB 1.243 20.067 19.000 -0.293 0.000 1.277 127 A HN 0.540 nan 8.150 nan 0.000 0.411 128 E N 0.889 120.987 120.200 -0.170 0.000 2.075 128 E HA 0.043 4.393 4.350 -0.001 0.000 0.190 128 E C 0.478 176.993 176.600 -0.141 0.000 0.969 128 E CA 1.566 57.883 56.400 -0.138 0.000 0.815 128 E CB 0.174 29.806 29.700 -0.114 0.000 0.776 128 E HN 0.601 nan 8.360 nan 0.000 0.457 129 N N 0.012 118.618 118.700 -0.156 0.000 2.790 129 N HA 0.157 4.896 4.740 -0.001 0.000 0.256 129 N C -1.612 173.780 175.510 -0.197 0.000 1.409 129 N CA -0.100 52.856 53.050 -0.156 0.000 0.799 129 N CB 0.806 39.206 38.487 -0.144 0.000 1.170 129 N HN -0.019 nan 8.380 nan 0.000 0.507 130 S N 1.600 117.183 115.700 -0.195 0.000 2.558 130 S HA -0.006 4.464 4.470 -0.001 0.000 0.291 130 S C 1.211 175.635 174.600 -0.294 0.000 1.306 130 S CA -0.273 57.798 58.200 -0.213 0.000 1.056 130 S CB 0.317 63.453 63.200 -0.106 0.000 0.836 130 S HN 0.540 nan 8.310 nan 0.000 0.504 131 L N 4.912 125.826 121.223 -0.516 0.000 2.418 131 L HA 0.402 4.741 4.340 -0.001 0.000 0.218 131 L C -0.054 176.411 176.870 -0.676 0.000 1.125 131 L CA 1.233 55.604 54.840 -0.782 0.000 0.835 131 L CB -0.526 40.849 42.059 -1.141 0.000 0.953 131 L HN 0.675 nan 8.230 nan 0.000 0.454 132 F N -2.193 117.769 119.950 0.021 0.000 2.671 132 F HA 0.445 4.971 4.527 -0.001 0.000 0.373 132 F C 1.092 176.964 175.800 0.121 0.000 1.122 132 F CA -1.041 57.015 58.000 0.093 0.000 1.082 132 F CB 0.602 39.684 39.000 0.136 0.000 1.399 132 F HN -0.267 nan 8.300 nan 0.000 0.509 133 S N -0.442 115.464 115.700 0.343 0.000 2.634 133 S HA 0.458 4.928 4.470 -0.001 0.000 0.261 133 S C -0.416 174.339 174.600 0.259 0.000 1.271 133 S CA -0.587 57.738 58.200 0.208 0.000 0.985 133 S CB 1.449 64.724 63.200 0.125 0.000 0.968 133 S HN 0.571 nan 8.310 nan 0.000 0.568 134 S N 1.981 117.771 115.700 0.149 0.000 2.779 134 S HA 0.573 5.042 4.470 -0.001 0.000 0.293 134 S C -2.514 172.054 174.600 -0.053 0.000 1.150 134 S CA -1.211 57.067 58.200 0.130 0.000 1.057 134 S CB 0.693 63.976 63.200 0.139 0.000 1.021 134 S HN 0.770 nan 8.310 nan 0.000 0.485 135 P HA 0.523 nan 4.420 nan 0.000 0.293 135 P C -0.656 176.587 177.300 -0.095 0.000 1.304 135 P CA -0.577 62.289 63.100 -0.390 0.000 0.767 135 P CB 0.593 31.653 31.700 -1.066 0.000 1.247 136 V N -4.278 115.610 119.914 -0.044 0.000 2.667 136 V HA 0.529 4.649 4.120 -0.001 0.000 0.308 136 V C 0.017 176.093 176.094 -0.029 0.000 1.048 136 V CA -0.565 61.702 62.300 -0.056 0.000 0.928 136 V CB 1.035 32.761 31.823 -0.162 0.000 1.004 136 V HN 0.476 nan 8.190 nan 0.000 0.444 137 T N 3.462 118.007 114.554 -0.014 0.000 2.832 137 T HA 0.558 4.907 4.350 -0.001 0.000 0.296 137 T C -0.250 174.421 174.700 -0.049 0.000 0.968 137 T CA -0.048 62.066 62.100 0.024 0.000 1.107 137 T CB 1.036 69.922 68.868 0.030 0.000 0.916 137 T HN 0.748 nan 8.240 nan 0.000 0.517 138 V N 4.552 124.444 119.914 -0.036 0.000 2.447 138 V HA 0.330 4.450 4.120 -0.001 0.000 0.292 138 V C -0.476 175.631 176.094 0.021 0.000 1.021 138 V CA -0.981 61.302 62.300 -0.029 0.000 0.850 138 V CB 1.807 33.609 31.823 -0.035 0.000 1.005 138 V HN 0.837 nan 8.190 nan 0.000 0.426 139 D N 3.723 124.117 120.400 -0.011 0.000 2.329 139 D HA 0.454 5.093 4.640 -0.001 0.000 0.232 139 D C -0.664 175.597 176.300 -0.064 0.000 1.088 139 D CA -0.075 53.882 54.000 -0.072 0.000 0.835 139 D CB 2.682 43.430 40.800 -0.086 0.000 1.078 139 D HN 0.278 nan 8.370 nan 0.000 0.495 140 V N 4.285 124.176 119.914 -0.038 0.000 2.398 140 V HA 0.225 4.344 4.120 -0.001 0.000 0.286 140 V C 0.106 176.149 176.094 -0.084 0.000 1.026 140 V CA -0.683 61.672 62.300 0.091 0.000 0.868 140 V CB 1.592 33.591 31.823 0.293 0.000 0.982 140 V HN 0.487 nan 8.190 nan 0.000 0.443 141 H N 3.072 122.239 119.070 0.162 0.000 2.529 141 H HA 0.352 4.907 4.556 -0.001 0.000 0.348 141 H C 0.956 176.313 175.328 0.049 0.000 1.152 141 H CA -0.140 55.959 56.048 0.084 0.000 1.202 141 H CB 2.350 32.141 29.762 0.048 0.000 1.562 141 H HN 0.729 nan 8.280 nan 0.000 0.515 142 G N 1.851 110.733 108.800 0.137 0.000 2.623 142 G HA2 0.160 4.119 3.960 -0.001 0.000 0.214 142 G HA3 0.160 4.119 3.960 -0.001 0.000 0.214 142 G C 0.431 175.336 174.900 0.008 0.000 1.138 142 G CA 0.306 45.434 45.100 0.047 0.000 0.794 142 G HN 0.541 nan 8.290 nan 0.000 0.535 143 L N -3.415 117.833 121.223 0.041 0.000 2.710 143 L HA 0.633 4.972 4.340 -0.001 0.000 0.260 143 L C -1.269 175.586 176.870 -0.025 0.000 0.993 143 L CA -1.429 53.406 54.840 -0.010 0.000 0.877 143 L CB 1.281 43.333 42.059 -0.012 0.000 1.461 143 L HN -0.146 nan 8.230 nan 0.000 0.413 144 L N 3.921 125.106 121.223 -0.064 0.000 2.559 144 L HA 0.367 4.706 4.340 -0.001 0.000 0.274 144 L C -1.862 174.941 176.870 -0.112 0.000 1.205 144 L CA -0.244 54.527 54.840 -0.115 0.000 0.907 144 L CB -0.081 41.933 42.059 -0.075 0.000 1.153 144 L HN 0.576 nan 8.230 nan 0.000 0.490 145 P HA 0.365 nan 4.420 nan 0.000 0.278 145 P C -2.696 174.557 177.300 -0.078 0.000 1.266 145 P CA -1.545 61.488 63.100 -0.111 0.000 0.807 145 P CB -0.234 31.375 31.700 -0.151 0.000 1.094 146 P HA 0.162 nan 4.420 nan 0.000 0.266 146 P C -0.518 176.760 177.300 -0.037 0.000 1.195 146 P CA 0.382 63.463 63.100 -0.031 0.000 0.768 146 P CB 0.244 31.934 31.700 -0.017 0.000 0.838 147 L N 4.709 125.912 121.223 -0.033 0.000 2.307 147 L HA 0.470 4.810 4.340 -0.001 0.000 0.282 147 L C -1.502 175.355 176.870 -0.021 0.000 1.051 147 L CA -2.008 52.813 54.840 -0.032 0.000 0.804 147 L CB 0.646 42.687 42.059 -0.031 0.000 1.197 147 L HN 0.331 nan 8.230 nan 0.000 0.431 148 P HA 0.193 nan 4.420 nan 0.000 0.274 148 P C -2.090 175.203 177.300 -0.012 0.000 1.237 148 P CA -1.185 61.908 63.100 -0.013 0.000 0.793 148 P CB 0.253 31.946 31.700 -0.011 0.000 0.977 149 P HA -0.085 nan 4.420 nan 0.000 0.221 149 P C -0.359 176.937 177.300 -0.008 0.000 1.145 149 P CA 1.371 64.466 63.100 -0.008 0.000 0.795 149 P CB 0.199 31.895 31.700 -0.006 0.000 0.775 150 A N 0.000 122.815 122.820 -0.008 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 150 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486