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 2hd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYWICITNR ENWEVIKRHN VWGVPKKHKN TLSRVKPGDK LVIYVRQEKD DATA SEQUENCE KEGNLLEPKI VGIYEVTSEP YVDFSRIFKP HRGGKETYPY RVKIKPIKIG DATA SEQUENCE EINFKPLIND LKFIKNKKRW SMHFFGKAMR ELPEEDYKLI EKLLL 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 0.000 176.061 176.300 -0.398 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.254 0.000 0.988 1 M CB 0.000 32.406 32.600 -0.323 0.000 1.302 2 T N 1.831 116.095 114.554 -0.484 0.000 2.916 2 T HA 0.674 5.020 4.350 -0.007 0.000 0.305 2 T C -1.889 172.307 174.700 -0.840 0.000 1.119 2 T CA -0.368 61.336 62.100 -0.659 0.000 1.008 2 T CB 1.286 69.853 68.868 -0.500 0.000 1.129 2 T HN 0.462 nan 8.240 nan 0.000 0.480 3 Y N 0.342 120.270 120.300 -0.621 0.000 2.387 3 Y HA 0.697 5.244 4.550 -0.005 0.000 0.336 3 Y C -0.636 174.860 175.900 -0.673 0.000 1.067 3 Y CA -0.960 56.832 58.100 -0.512 0.000 1.114 3 Y CB 1.300 39.516 38.460 -0.406 0.000 1.208 3 Y HN 0.622 nan 8.280 nan 0.000 0.458 4 W N 3.278 124.555 121.300 -0.040 0.000 3.033 4 W HA 0.657 5.313 4.660 -0.007 0.000 0.336 4 W C -1.268 175.129 176.519 -0.203 0.000 1.173 4 W CA -0.814 56.441 57.345 -0.151 0.000 1.185 4 W CB 1.575 30.925 29.460 -0.183 0.000 1.425 4 W HN 0.309 nan 8.180 nan 0.000 0.536 5 I N 2.439 122.965 120.570 -0.073 0.000 2.378 5 I HA 0.574 4.740 4.170 -0.007 0.000 0.291 5 I C -1.002 174.953 176.117 -0.269 0.000 0.992 5 I CA -0.351 60.826 61.300 -0.204 0.000 1.154 5 I CB 0.409 38.185 38.000 -0.373 0.000 1.315 5 I HN 0.436 nan 8.210 nan 0.000 0.448 6 C N 7.681 126.756 119.300 -0.376 0.000 2.329 6 C HA 0.540 4.996 4.460 -0.007 0.000 0.329 6 C C 0.134 174.956 174.990 -0.280 0.000 1.275 6 C CA -0.716 57.918 59.018 -0.640 0.000 1.726 6 C CB 0.331 27.099 27.740 -1.620 0.000 2.291 6 C HN 0.539 nan 8.230 nan 0.000 0.514 7 I N 3.183 123.742 120.570 -0.020 0.000 2.321 7 I HA 0.512 4.678 4.170 -0.007 0.000 0.291 7 I C 0.557 176.803 176.117 0.215 0.000 0.998 7 I CA 0.673 62.097 61.300 0.206 0.000 1.227 7 I CB 1.234 39.349 38.000 0.191 0.000 1.368 7 I HN 0.728 nan 8.210 nan 0.000 0.466 8 T N 4.131 118.784 114.554 0.165 0.000 2.598 8 T HA 0.512 4.858 4.350 -0.007 0.000 0.289 8 T C -1.394 173.319 174.700 0.023 0.000 1.056 8 T CA -0.638 61.501 62.100 0.065 0.000 1.088 8 T CB 1.395 70.354 68.868 0.151 0.000 1.519 8 T HN 0.747 nan 8.240 nan 0.000 0.488 9 N N -0.510 118.210 118.700 0.033 0.000 2.701 9 N HA 0.491 5.226 4.740 -0.007 0.000 0.290 9 N C 0.564 176.141 175.510 0.112 0.000 1.338 9 N CA -0.915 52.161 53.050 0.043 0.000 0.799 9 N CB 0.663 39.189 38.487 0.064 0.000 1.491 9 N HN 0.532 nan 8.380 nan 0.000 0.540 10 R N -0.394 120.173 120.500 0.111 0.000 2.096 10 R HA -0.115 4.221 4.340 -0.007 0.000 0.235 10 R C 1.534 177.964 176.300 0.217 0.000 1.127 10 R CA 1.652 57.869 56.100 0.194 0.000 0.968 10 R CB -0.210 30.172 30.300 0.137 0.000 0.861 10 R HN 0.806 nan 8.270 nan 0.000 0.440 11 E N 0.642 120.935 120.200 0.155 0.000 2.047 11 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 11 E C 1.360 178.061 176.600 0.168 0.000 0.987 11 E CA 1.149 57.632 56.400 0.138 0.000 0.799 11 E CB 0.108 29.877 29.700 0.115 0.000 0.752 11 E HN 0.258 nan 8.360 nan 0.000 0.449 12 N N 0.250 119.066 118.700 0.193 0.000 2.457 12 N HA -0.128 4.608 4.740 -0.007 0.000 0.180 12 N C 1.277 176.988 175.510 0.335 0.000 1.050 12 N CA 0.698 53.901 53.050 0.255 0.000 0.906 12 N CB -0.342 38.232 38.487 0.144 0.000 0.968 12 N HN 0.472 nan 8.380 nan 0.000 0.445 13 W N 2.235 123.591 121.300 0.093 0.000 2.388 13 W HA -0.125 4.531 4.660 -0.008 0.000 0.294 13 W C 1.066 177.643 176.519 0.096 0.000 1.212 13 W CA 0.643 58.037 57.345 0.082 0.000 1.271 13 W CB 0.315 29.804 29.460 0.048 0.000 1.126 13 W HN -0.037 nan 8.180 nan 0.000 0.535 14 E N 0.691 120.885 120.200 -0.009 0.000 2.110 14 E HA -0.177 4.169 4.350 -0.007 0.000 0.193 14 E C 2.220 178.777 176.600 -0.071 0.000 0.988 14 E CA 1.330 57.627 56.400 -0.172 0.000 0.804 14 E CB -0.860 28.807 29.700 -0.055 0.000 0.745 14 E HN 0.245 nan 8.360 nan 0.000 0.458 15 V N 1.569 121.521 119.914 0.063 0.000 2.343 15 V HA -0.233 3.883 4.120 -0.007 0.000 0.247 15 V C 2.436 178.610 176.094 0.132 0.000 1.051 15 V CA 1.364 63.719 62.300 0.091 0.000 1.036 15 V CB -0.455 31.371 31.823 0.006 0.000 0.654 15 V HN 0.190 nan 8.190 nan 0.000 0.451 16 I N -0.383 120.307 120.570 0.200 0.000 2.163 16 I HA -0.285 3.881 4.170 -0.007 0.000 0.243 16 I C 2.579 178.708 176.117 0.020 0.000 1.085 16 I CA 1.741 63.161 61.300 0.200 0.000 1.347 16 I CB -0.414 37.766 38.000 0.300 0.000 1.044 16 I HN 0.264 nan 8.210 nan 0.000 0.408 17 K N 0.314 120.603 120.400 -0.185 0.000 2.097 17 K HA -0.137 4.178 4.320 -0.007 0.000 0.206 17 K C 2.258 178.819 176.600 -0.065 0.000 1.049 17 K CA 1.190 57.361 56.287 -0.194 0.000 0.933 17 K CB -0.091 32.103 32.500 -0.510 0.000 0.717 17 K HN 0.317 nan 8.250 nan 0.000 0.442 18 R N -0.558 119.899 120.500 -0.073 0.000 2.093 18 R HA -0.041 4.295 4.340 -0.007 0.000 0.224 18 R C 1.578 177.757 176.300 -0.202 0.000 1.101 18 R CA 1.106 57.129 56.100 -0.130 0.000 0.979 18 R CB -0.056 30.148 30.300 -0.160 0.000 0.877 18 R HN 0.311 nan 8.270 nan 0.000 0.441 19 H N -0.565 118.480 119.070 -0.042 0.000 2.592 19 H HA 0.202 4.753 4.556 -0.007 0.000 0.265 19 H C -0.062 175.291 175.328 0.042 0.000 0.955 19 H CA -0.171 55.860 56.048 -0.029 0.000 1.175 19 H CB 0.397 30.095 29.762 -0.107 0.000 1.433 19 H HN 0.021 nan 8.280 nan 0.000 0.537 20 N N 0.566 119.378 118.700 0.187 0.000 2.738 20 N HA -0.147 4.589 4.740 -0.007 0.000 0.249 20 N C -1.407 174.248 175.510 0.242 0.000 1.047 20 N CA 0.620 53.809 53.050 0.231 0.000 0.707 20 N CB -1.255 37.355 38.487 0.204 0.000 0.937 20 N HN 0.093 nan 8.380 nan 0.000 0.545 21 V N 0.471 120.538 119.914 0.254 0.000 2.760 21 V HA 0.498 4.613 4.120 -0.007 0.000 0.309 21 V C -0.405 175.919 176.094 0.383 0.000 1.077 21 V CA -0.991 61.483 62.300 0.290 0.000 0.910 21 V CB 2.861 34.821 31.823 0.229 0.000 1.008 21 V HN 0.338 nan 8.190 nan 0.000 0.424 22 W N 4.594 125.967 121.300 0.123 0.000 2.471 22 W HA 0.772 5.429 4.660 -0.006 0.000 0.318 22 W C -0.370 176.126 176.519 -0.038 0.000 1.034 22 W CA -0.497 56.856 57.345 0.014 0.000 1.224 22 W CB 1.960 31.386 29.460 -0.057 0.000 1.335 22 W HN 0.768 nan 8.180 nan 0.000 0.452 23 G N 3.421 111.568 108.800 -1.089 0.000 2.533 23 G HA2 0.701 4.657 3.960 -0.007 0.000 0.304 23 G HA3 0.701 4.657 3.960 -0.007 0.000 0.304 23 G C -1.435 172.788 174.900 -1.128 0.000 1.263 23 G CA -0.631 43.944 45.100 -0.875 0.000 0.964 23 G HN 0.820 nan 8.290 nan 0.000 0.479 24 V N -1.869 117.747 119.914 -0.498 0.000 3.130 24 V HA 0.898 5.014 4.120 -0.007 0.000 0.310 24 V C -2.951 173.212 176.094 0.114 0.000 1.158 24 V CA -2.633 59.553 62.300 -0.189 0.000 1.029 24 V CB 2.136 33.894 31.823 -0.109 0.000 1.057 24 V HN 0.594 nan 8.190 nan 0.000 0.436 25 P HA 0.387 nan 4.420 nan 0.000 0.278 25 P C 0.434 177.828 177.300 0.156 0.000 1.266 25 P CA -0.545 62.614 63.100 0.098 0.000 0.807 25 P CB 0.831 32.533 31.700 0.004 0.000 1.094 26 K N 1.528 122.039 120.400 0.185 0.000 2.074 26 K HA -0.235 4.081 4.320 -0.007 0.000 0.209 26 K C 1.647 178.143 176.600 -0.174 0.000 1.048 26 K CA 2.136 58.425 56.287 0.003 0.000 0.926 26 K CB -0.279 32.263 32.500 0.071 0.000 0.713 26 K HN 0.391 nan 8.250 nan 0.000 0.444 27 K N -1.046 119.229 120.400 -0.208 0.000 2.360 27 K HA -0.172 4.144 4.320 -0.007 0.000 0.201 27 K C 0.624 176.984 176.600 -0.399 0.000 1.046 27 K CA 1.859 57.946 56.287 -0.333 0.000 0.945 27 K CB -0.212 32.025 32.500 -0.439 0.000 0.750 27 K HN 0.449 nan 8.250 nan 0.000 0.464 28 H N -0.319 118.714 119.070 -0.063 0.000 2.672 28 H HA 0.202 4.754 4.556 -0.007 0.000 0.277 28 H C 1.297 176.556 175.328 -0.115 0.000 1.074 28 H CA -0.386 55.625 56.048 -0.061 0.000 1.173 28 H CB 0.834 30.582 29.762 -0.023 0.000 1.558 28 H HN 0.174 nan 8.280 nan 0.000 0.539 29 K N 1.371 121.687 120.400 -0.140 0.000 2.097 29 K HA -0.202 4.114 4.320 -0.007 0.000 0.206 29 K C 1.785 178.275 176.600 -0.184 0.000 1.049 29 K CA 1.665 57.775 56.287 -0.294 0.000 0.933 29 K CB 0.122 32.188 32.500 -0.722 0.000 0.717 29 K HN 0.163 nan 8.250 nan 0.000 0.442 30 N N -0.318 118.306 118.700 -0.126 0.000 2.120 30 N HA -0.119 4.617 4.740 -0.007 0.000 0.188 30 N C 1.313 176.804 175.510 -0.032 0.000 1.024 30 N CA 2.077 55.085 53.050 -0.071 0.000 0.852 30 N CB -0.135 38.328 38.487 -0.041 0.000 1.003 30 N HN 0.135 nan 8.380 nan 0.000 0.424 31 T N 0.338 114.886 114.554 -0.009 0.000 2.737 31 T HA -0.082 4.264 4.350 -0.007 0.000 0.265 31 T C 1.788 176.398 174.700 -0.150 0.000 1.038 31 T CA 0.878 62.973 62.100 -0.008 0.000 1.144 31 T CB -0.373 68.514 68.868 0.031 0.000 0.866 31 T HN 0.183 nan 8.240 nan 0.000 0.434 32 L N 1.871 123.001 121.223 -0.156 0.000 2.191 32 L HA -0.086 4.250 4.340 -0.007 0.000 0.212 32 L C 2.516 179.286 176.870 -0.166 0.000 1.103 32 L CA 1.506 56.218 54.840 -0.214 0.000 0.769 32 L CB -0.531 41.456 42.059 -0.121 0.000 0.908 32 L HN 0.323 nan 8.230 nan 0.000 0.438 33 S N -1.010 114.628 115.700 -0.104 0.000 2.500 33 S HA -0.154 4.312 4.470 -0.007 0.000 0.239 33 S C 1.923 176.511 174.600 -0.019 0.000 0.989 33 S CA 0.638 58.804 58.200 -0.056 0.000 0.951 33 S CB -0.542 62.629 63.200 -0.048 0.000 0.759 33 S HN 0.540 nan 8.310 nan 0.000 0.523 34 R N 0.557 121.051 120.500 -0.011 0.000 2.246 34 R HA 0.242 4.578 4.340 -0.007 0.000 0.199 34 R C 0.036 176.422 176.300 0.143 0.000 0.984 34 R CA 0.133 56.296 56.100 0.104 0.000 1.015 34 R CB -0.229 30.223 30.300 0.253 0.000 0.930 34 R HN 0.324 nan 8.270 nan 0.000 0.475 35 V N 2.877 122.764 119.914 -0.045 0.000 2.637 35 V HA 0.036 4.152 4.120 -0.007 0.000 0.296 35 V C 0.458 176.582 176.094 0.049 0.000 1.046 35 V CA 0.439 62.714 62.300 -0.043 0.000 1.066 35 V CB 0.896 32.524 31.823 -0.325 0.000 0.968 35 V HN 0.078 nan 8.190 nan 0.000 0.483 36 K N 4.283 124.746 120.400 0.104 0.000 2.443 36 K HA 0.501 4.817 4.320 -0.007 0.000 0.251 36 K C -2.848 173.792 176.600 0.068 0.000 0.972 36 K CA -2.275 54.056 56.287 0.074 0.000 0.833 36 K CB 2.097 34.636 32.500 0.064 0.000 1.317 36 K HN 0.236 nan 8.250 nan 0.000 0.441 37 P HA 0.010 nan 4.420 nan 0.000 0.265 37 P C 0.642 177.965 177.300 0.038 0.000 1.193 37 P CA 1.113 64.245 63.100 0.054 0.000 0.765 37 P CB 0.415 32.142 31.700 0.046 0.000 0.823 38 G N 1.963 110.787 108.800 0.039 0.000 2.279 38 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.223 38 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.223 38 G C 0.064 174.959 174.900 -0.009 0.000 1.015 38 G CA -0.323 44.785 45.100 0.013 0.000 0.621 38 G HN 0.496 nan 8.290 nan 0.000 0.506 39 D N 1.660 122.071 120.400 0.019 0.000 2.400 39 D HA 0.469 5.104 4.640 -0.007 0.000 0.238 39 D C 0.610 176.940 176.300 0.050 0.000 1.157 39 D CA 0.465 54.477 54.000 0.021 0.000 0.889 39 D CB 0.574 41.503 40.800 0.216 0.000 1.199 39 D HN 0.160 nan 8.370 nan 0.000 0.436 40 K N 1.352 121.759 120.400 0.011 0.000 2.182 40 K HA 0.497 4.813 4.320 -0.007 0.000 0.262 40 K C -0.461 176.250 176.600 0.185 0.000 0.957 40 K CA -0.628 55.706 56.287 0.079 0.000 0.842 40 K CB 1.461 33.918 32.500 -0.073 0.000 1.099 40 K HN 0.332 nan 8.250 nan 0.000 0.438 41 L N 2.284 123.622 121.223 0.192 0.000 2.325 41 L HA 0.421 4.757 4.340 -0.007 0.000 0.281 41 L C -0.331 176.616 176.870 0.129 0.000 1.004 41 L CA -1.291 53.612 54.840 0.104 0.000 0.823 41 L CB 1.856 43.880 42.059 -0.059 0.000 1.236 41 L HN 0.105 nan 8.230 nan 0.000 0.415 42 V N 4.728 124.693 119.914 0.086 0.000 2.383 42 V HA 0.308 4.424 4.120 -0.007 0.000 0.275 42 V C 0.355 176.411 176.094 -0.064 0.000 1.036 42 V CA -0.431 61.915 62.300 0.076 0.000 0.889 42 V CB 1.583 33.466 31.823 0.100 0.000 0.985 42 V HN 0.407 nan 8.190 nan 0.000 0.459 43 I N 5.898 126.409 120.570 -0.099 0.000 2.342 43 I HA 0.325 4.491 4.170 -0.007 0.000 0.291 43 I C -0.423 175.572 176.117 -0.204 0.000 1.010 43 I CA -0.424 60.730 61.300 -0.244 0.000 1.308 43 I CB 0.659 38.416 38.000 -0.406 0.000 1.400 43 I HN 0.667 nan 8.210 nan 0.000 0.488 44 Y N 7.306 127.441 120.300 -0.275 0.000 2.409 44 Y HA 0.623 5.169 4.550 -0.008 0.000 0.343 44 Y C -0.666 175.118 175.900 -0.193 0.000 0.973 44 Y CA -1.112 56.861 58.100 -0.211 0.000 1.064 44 Y CB 1.788 40.181 38.460 -0.112 0.000 1.207 44 Y HN 0.340 nan 8.280 nan 0.000 0.452 45 V N 5.206 124.671 119.914 -0.749 0.000 2.459 45 V HA 0.663 4.779 4.120 -0.007 0.000 0.295 45 V C -0.268 175.303 176.094 -0.873 0.000 1.029 45 V CA -1.094 60.856 62.300 -0.584 0.000 0.874 45 V CB 1.182 32.791 31.823 -0.357 0.000 0.985 45 V HN 0.989 nan 8.190 nan 0.000 0.438 46 R N 2.788 123.041 120.500 -0.413 0.000 2.738 46 R HA 0.341 4.677 4.340 -0.007 0.000 0.275 46 R C 0.224 176.441 176.300 -0.138 0.000 1.121 46 R CA -0.547 55.427 56.100 -0.211 0.000 1.207 46 R CB 0.555 30.897 30.300 0.069 0.000 1.141 46 R HN 0.861 nan 8.270 nan 0.000 0.571 47 Q N 0.541 120.330 119.800 -0.018 0.000 2.311 47 Q HA 0.015 4.351 4.340 -0.007 0.000 0.272 47 Q C -0.924 175.090 176.000 0.023 0.000 1.012 47 Q CA 0.615 56.427 55.803 0.016 0.000 0.891 47 Q CB 0.667 29.449 28.738 0.073 0.000 1.201 47 Q HN 0.629 nan 8.270 nan 0.000 0.391 48 E N 2.843 123.054 120.200 0.018 0.000 2.431 48 E HA 0.494 4.840 4.350 -0.007 0.000 0.268 48 E C -1.257 175.362 176.600 0.032 0.000 0.953 48 E CA -1.056 55.362 56.400 0.031 0.000 0.810 48 E CB 1.813 31.531 29.700 0.030 0.000 1.369 48 E HN 0.379 nan 8.360 nan 0.000 0.440 49 K N 1.508 121.929 120.400 0.036 0.000 2.316 49 K HA 0.198 4.513 4.320 -0.007 0.000 0.251 49 K C -1.095 175.525 176.600 0.033 0.000 0.934 49 K CA -0.749 55.558 56.287 0.033 0.000 0.802 49 K CB 1.465 33.985 32.500 0.032 0.000 1.171 49 K HN 0.515 nan 8.250 nan 0.000 0.426 50 D N 1.048 121.466 120.400 0.031 0.000 2.433 50 D HA 0.007 4.643 4.640 -0.007 0.000 0.255 50 D C 0.832 177.150 176.300 0.029 0.000 1.226 50 D CA -0.331 53.688 54.000 0.031 0.000 1.015 50 D CB 0.691 41.509 40.800 0.030 0.000 1.091 50 D HN 0.392 nan 8.370 nan 0.000 0.527 51 K N -0.923 119.494 120.400 0.029 0.000 2.211 51 K HA -0.195 4.121 4.320 -0.007 0.000 0.204 51 K C 0.953 177.566 176.600 0.023 0.000 1.047 51 K CA 1.296 57.598 56.287 0.026 0.000 0.935 51 K CB 0.054 32.569 32.500 0.025 0.000 0.728 51 K HN 0.295 nan 8.250 nan 0.000 0.452 52 E N -1.102 119.111 120.200 0.022 0.000 2.479 52 E HA 0.128 4.473 4.350 -0.007 0.000 0.193 52 E C 0.615 177.226 176.600 0.019 0.000 1.049 52 E CA 0.632 57.044 56.400 0.019 0.000 0.870 52 E CB 0.828 30.539 29.700 0.018 0.000 0.944 52 E HN 0.492 nan 8.360 nan 0.000 0.492 53 G N 0.736 109.549 108.800 0.022 0.000 2.157 53 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.248 53 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.248 53 G C -0.102 174.811 174.900 0.022 0.000 0.979 53 G CA -0.233 44.880 45.100 0.022 0.000 0.650 53 G HN 0.206 nan 8.290 nan 0.000 0.529 54 N N 0.245 118.958 118.700 0.022 0.000 2.488 54 N HA 0.381 5.117 4.740 -0.007 0.000 0.274 54 N C 0.105 175.629 175.510 0.024 0.000 1.111 54 N CA -0.333 52.730 53.050 0.022 0.000 0.974 54 N CB 1.715 40.215 38.487 0.021 0.000 1.089 54 N HN 0.234 nan 8.380 nan 0.000 0.465 55 L N 2.958 124.196 121.223 0.025 0.000 2.410 55 L HA 0.207 4.542 4.340 -0.007 0.000 0.273 55 L C -0.462 176.423 176.870 0.025 0.000 1.152 55 L CA 0.208 55.065 54.840 0.027 0.000 0.855 55 L CB 0.233 42.310 42.059 0.031 0.000 1.129 55 L HN 0.351 nan 8.230 nan 0.000 0.463 56 L N 5.588 126.825 121.223 0.023 0.000 2.295 56 L HA 0.393 4.729 4.340 -0.007 0.000 0.281 56 L C 0.088 176.962 176.870 0.007 0.000 1.018 56 L CA -0.809 54.040 54.840 0.014 0.000 0.841 56 L CB 0.939 43.007 42.059 0.014 0.000 1.218 56 L HN 0.540 nan 8.230 nan 0.000 0.424 57 E N 3.834 124.039 120.200 0.008 0.000 2.418 57 E HA 0.149 4.495 4.350 -0.007 0.000 0.261 57 E C -2.236 174.347 176.600 -0.029 0.000 1.070 57 E CA -1.708 54.700 56.400 0.015 0.000 0.931 57 E CB 0.235 29.946 29.700 0.017 0.000 0.954 57 E HN 0.255 nan 8.360 nan 0.000 0.439 58 P HA 0.117 nan 4.420 nan 0.000 0.268 58 P C -0.619 176.597 177.300 -0.141 0.000 1.204 58 P CA 0.342 63.344 63.100 -0.163 0.000 0.768 58 P CB 0.552 32.246 31.700 -0.010 0.000 0.842 59 K N 2.201 122.402 120.400 -0.331 0.000 2.508 59 K HA 0.513 4.829 4.320 -0.007 0.000 0.260 59 K C -0.669 175.820 176.600 -0.185 0.000 0.949 59 K CA -0.969 55.225 56.287 -0.155 0.000 0.834 59 K CB 1.938 34.353 32.500 -0.142 0.000 1.365 59 K HN 0.282 nan 8.250 nan 0.000 0.437 60 I N 3.135 123.709 120.570 0.006 0.000 2.371 60 I HA 0.048 4.214 4.170 -0.007 0.000 0.290 60 I C 1.125 177.165 176.117 -0.130 0.000 1.028 60 I CA -0.001 61.291 61.300 -0.014 0.000 1.345 60 I CB 1.161 39.229 38.000 0.114 0.000 1.407 60 I HN 0.547 nan 8.210 nan 0.000 0.501 61 V N 2.838 122.568 119.914 -0.307 0.000 3.556 61 V HA 0.716 4.832 4.120 -0.007 0.000 0.287 61 V C 0.545 176.514 176.094 -0.207 0.000 1.422 61 V CA 0.296 62.380 62.300 -0.361 0.000 1.038 61 V CB 0.252 31.545 31.823 -0.884 0.000 0.850 61 V HN 0.851 nan 8.190 nan 0.000 0.437 62 G N -0.132 108.581 108.800 -0.146 0.000 2.356 62 G HA2 0.591 4.547 3.960 -0.007 0.000 0.294 62 G HA3 0.591 4.547 3.960 -0.007 0.000 0.294 62 G C -1.982 173.030 174.900 0.186 0.000 1.423 62 G CA -0.669 44.514 45.100 0.139 0.000 0.806 62 G HN 0.165 nan 8.290 nan 0.000 0.527 63 I N 0.258 120.998 120.570 0.284 0.000 2.533 63 I HA 0.511 4.677 4.170 -0.007 0.000 0.290 63 I C -1.280 175.036 176.117 0.332 0.000 1.056 63 I CA -0.724 60.750 61.300 0.291 0.000 1.057 63 I CB 2.213 40.341 38.000 0.212 0.000 1.240 63 I HN 0.446 nan 8.210 nan 0.000 0.423 64 Y N 3.192 123.584 120.300 0.152 0.000 2.602 64 Y HA 0.487 5.033 4.550 -0.007 0.000 0.342 64 Y C -0.164 175.810 175.900 0.124 0.000 1.029 64 Y CA -0.948 57.238 58.100 0.144 0.000 1.080 64 Y CB 1.958 40.509 38.460 0.151 0.000 1.284 64 Y HN 0.447 nan 8.280 nan 0.000 0.485 65 E N 0.783 121.117 120.200 0.224 0.000 2.199 65 E HA 0.581 4.927 4.350 -0.007 0.000 0.269 65 E C -1.620 175.084 176.600 0.173 0.000 0.899 65 E CA -0.771 55.724 56.400 0.159 0.000 0.772 65 E CB 1.506 31.264 29.700 0.096 0.000 1.155 65 E HN 0.430 nan 8.360 nan 0.000 0.408 66 V N 3.683 123.681 119.914 0.141 0.000 2.555 66 V HA 0.066 4.182 4.120 -0.007 0.000 0.286 66 V C 1.209 177.370 176.094 0.111 0.000 1.044 66 V CA 0.673 63.054 62.300 0.134 0.000 1.026 66 V CB 1.028 32.913 31.823 0.105 0.000 0.981 66 V HN 0.958 nan 8.190 nan 0.000 0.480 67 T N -0.738 113.889 114.554 0.120 0.000 3.040 67 T HA 0.255 4.601 4.350 -0.007 0.000 0.266 67 T C 0.457 175.205 174.700 0.080 0.000 1.005 67 T CA 0.360 62.515 62.100 0.090 0.000 0.906 67 T CB 0.203 69.123 68.868 0.087 0.000 1.082 67 T HN 0.781 nan 8.240 nan 0.000 0.531 68 S N -0.183 115.579 115.700 0.103 0.000 2.651 68 S HA 0.647 5.112 4.470 -0.007 0.000 0.279 68 S C -1.109 173.561 174.600 0.117 0.000 1.148 68 S CA -0.898 57.360 58.200 0.097 0.000 0.837 68 S CB 2.050 65.310 63.200 0.100 0.000 1.138 68 S HN 0.101 nan 8.310 nan 0.000 0.478 69 E N 1.009 121.273 120.200 0.106 0.000 2.371 69 E HA 0.405 4.751 4.350 -0.007 0.000 0.257 69 E C -2.447 174.252 176.600 0.165 0.000 1.134 69 E CA -1.845 54.617 56.400 0.104 0.000 0.919 69 E CB 0.088 29.836 29.700 0.079 0.000 1.025 69 E HN 0.431 nan 8.360 nan 0.000 0.438 70 P HA 0.010 nan 4.420 nan 0.000 0.269 70 P C -0.982 176.424 177.300 0.177 0.000 1.209 70 P CA 0.608 63.764 63.100 0.094 0.000 0.776 70 P CB 0.161 31.872 31.700 0.018 0.000 0.876 71 Y N -0.473 119.835 120.300 0.015 0.000 2.715 71 Y HA 0.775 5.320 4.550 -0.007 0.000 0.331 71 Y C -1.624 174.255 175.900 -0.035 0.000 1.197 71 Y CA -1.490 56.608 58.100 -0.002 0.000 1.079 71 Y CB 0.539 38.991 38.460 -0.014 0.000 1.298 71 Y HN 0.036 nan 8.280 nan 0.000 0.477 72 V N 1.846 121.764 119.914 0.007 0.000 2.487 72 V HA 0.559 4.675 4.120 -0.007 0.000 0.298 72 V C -1.462 174.459 176.094 -0.289 0.000 1.028 72 V CA -0.384 61.741 62.300 -0.292 0.000 0.860 72 V CB 1.346 33.064 31.823 -0.174 0.000 0.991 72 V HN 0.800 nan 8.190 nan 0.000 0.427 73 D N 2.835 122.869 120.400 -0.610 0.000 2.861 73 D HA 0.367 5.002 4.640 -0.007 0.000 0.216 73 D C -0.575 175.384 176.300 -0.567 0.000 1.323 73 D CA -0.461 53.324 54.000 -0.358 0.000 0.917 73 D CB 1.565 42.401 40.800 0.061 0.000 1.582 73 D HN 0.277 nan 8.370 nan 0.000 0.576 74 F N 1.214 121.118 119.950 -0.077 0.000 2.660 74 F HA 0.137 4.660 4.527 -0.007 0.000 0.302 74 F C 1.508 177.271 175.800 -0.062 0.000 1.103 74 F CA -0.496 57.446 58.000 -0.097 0.000 1.340 74 F CB -0.086 38.856 39.000 -0.097 0.000 1.048 74 F HN 0.186 nan 8.300 nan 0.000 0.551 75 S N 0.912 116.642 115.700 0.051 0.000 2.552 75 S HA 0.108 4.573 4.470 -0.007 0.000 0.289 75 S C 0.323 174.909 174.600 -0.024 0.000 1.304 75 S CA -0.670 57.538 58.200 0.014 0.000 1.063 75 S CB 0.436 63.625 63.200 -0.017 0.000 0.848 75 S HN 0.386 nan 8.310 nan 0.000 0.499 76 R N 2.434 122.921 120.500 -0.022 0.000 2.419 76 R HA 0.325 4.661 4.340 -0.007 0.000 0.305 76 R C 0.780 177.007 176.300 -0.121 0.000 1.242 76 R CA -0.023 56.059 56.100 -0.030 0.000 1.105 76 R CB -0.290 30.010 30.300 -0.000 0.000 1.116 76 R HN 0.870 nan 8.270 nan 0.000 0.523 77 I N -2.360 118.057 120.570 -0.254 0.000 4.338 77 I HA 0.298 4.464 4.170 -0.007 0.000 0.315 77 I C -0.185 175.645 176.117 -0.477 0.000 1.262 77 I CA -0.159 60.831 61.300 -0.518 0.000 1.298 77 I CB 0.291 37.663 38.000 -1.047 0.000 1.257 77 I HN 0.054 nan 8.210 nan 0.000 0.444 78 F N 2.582 122.495 119.950 -0.061 0.000 2.378 78 F HA 0.537 5.059 4.527 -0.007 0.000 0.325 78 F C 0.491 176.335 175.800 0.073 0.000 1.097 78 F CA -0.638 57.353 58.000 -0.015 0.000 1.079 78 F CB 0.709 39.682 39.000 -0.045 0.000 1.240 78 F HN -0.195 nan 8.300 nan 0.000 0.519 79 K N 3.379 123.954 120.400 0.292 0.000 2.253 79 K HA 0.397 4.712 4.320 -0.007 0.000 0.277 79 K C -2.769 174.007 176.600 0.293 0.000 1.053 79 K CA -2.093 54.326 56.287 0.220 0.000 0.892 79 K CB 0.777 33.369 32.500 0.155 0.000 1.102 79 K HN 0.094 nan 8.250 nan 0.000 0.469 80 P HA -0.095 nan 4.420 nan 0.000 0.256 80 P C -0.242 177.210 177.300 0.254 0.000 1.173 80 P CA 0.431 63.715 63.100 0.308 0.000 0.768 80 P CB 0.233 32.006 31.700 0.121 0.000 0.758 81 H N 4.845 124.058 119.070 0.239 0.000 2.546 81 H HA 0.013 4.565 4.556 -0.007 0.000 0.277 81 H C 0.389 175.780 175.328 0.106 0.000 1.004 81 H CA 0.920 57.051 56.048 0.139 0.000 1.231 81 H CB 0.219 30.046 29.762 0.107 0.000 1.382 81 H HN 0.385 nan 8.280 nan 0.000 0.580 82 R N 0.019 120.351 120.500 -0.279 0.000 2.629 82 R HA 0.220 4.556 4.340 -0.007 0.000 0.386 82 R C 0.651 176.896 176.300 -0.092 0.000 1.071 82 R CA 0.180 56.147 56.100 -0.221 0.000 1.104 82 R CB 0.884 30.976 30.300 -0.347 0.000 1.370 82 R HN 0.435 nan 8.270 nan 0.000 0.574 83 G N 0.446 109.226 108.800 -0.033 0.000 2.148 83 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.254 83 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.254 83 G C 0.483 175.373 174.900 -0.017 0.000 0.981 83 G CA 0.127 45.222 45.100 -0.008 0.000 0.670 83 G HN 0.542 nan 8.290 nan 0.000 0.528 84 G N -0.710 108.069 108.800 -0.036 0.000 2.666 84 G HA2 0.561 4.517 3.960 -0.007 0.000 0.207 84 G HA3 0.561 4.517 3.960 -0.007 0.000 0.207 84 G C 0.682 175.567 174.900 -0.026 0.000 1.481 84 G CA 0.291 45.366 45.100 -0.042 0.000 1.071 84 G HN 0.380 nan 8.290 nan 0.000 0.572 85 K N -0.259 120.114 120.400 -0.044 0.000 2.469 85 K HA 0.180 4.496 4.320 -0.007 0.000 0.204 85 K C -0.075 176.487 176.600 -0.063 0.000 1.047 85 K CA -0.281 55.986 56.287 -0.033 0.000 1.072 85 K CB 1.130 33.610 32.500 -0.033 0.000 0.863 85 K HN 0.391 nan 8.250 nan 0.000 0.530 86 E N 1.985 122.107 120.200 -0.130 0.000 2.568 86 E HA -0.098 4.248 4.350 -0.007 0.000 0.262 86 E C 0.755 177.193 176.600 -0.270 0.000 0.961 86 E CA 0.733 56.954 56.400 -0.298 0.000 0.945 86 E CB 0.695 30.058 29.700 -0.562 0.000 0.924 86 E HN 0.267 nan 8.360 nan 0.000 0.467 87 T N 1.211 115.624 114.554 -0.235 0.000 3.001 87 T HA 0.052 4.398 4.350 -0.007 0.000 0.251 87 T C -0.058 174.682 174.700 0.067 0.000 1.040 87 T CA 0.098 62.190 62.100 -0.014 0.000 0.985 87 T CB -0.440 68.460 68.868 0.052 0.000 1.011 87 T HN 0.548 nan 8.240 nan 0.000 0.509 88 Y N 1.486 121.743 120.300 -0.071 0.000 3.001 88 Y HA -0.114 4.432 4.550 -0.006 0.000 0.187 88 Y C -1.762 173.962 175.900 -0.294 0.000 1.462 88 Y CA -0.248 57.733 58.100 -0.199 0.000 0.936 88 Y CB -2.102 36.144 38.460 -0.356 0.000 1.337 88 Y HN 0.323 nan 8.280 nan 0.000 0.428 89 P HA -0.119 nan 4.420 nan 0.000 0.222 89 P C -0.085 176.654 177.300 -0.935 0.000 1.153 89 P CA 1.276 63.880 63.100 -0.826 0.000 0.798 89 P CB 0.229 31.147 31.700 -1.302 0.000 0.796 90 Y N 0.931 121.027 120.300 -0.340 0.000 2.383 90 Y HA 0.449 4.994 4.550 -0.007 0.000 0.344 90 Y C 1.206 176.850 175.900 -0.427 0.000 0.986 90 Y CA -0.334 57.544 58.100 -0.370 0.000 1.175 90 Y CB 0.495 38.810 38.460 -0.242 0.000 1.152 90 Y HN -0.222 nan 8.280 nan 0.000 0.511 91 R N 1.423 121.607 120.500 -0.527 0.000 2.867 91 R HA 0.855 5.191 4.340 -0.007 0.000 0.268 91 R C -1.369 174.671 176.300 -0.433 0.000 1.014 91 R CA -1.328 54.430 56.100 -0.570 0.000 0.946 91 R CB 2.495 32.324 30.300 -0.785 0.000 1.208 91 R HN 0.487 nan 8.270 nan 0.000 0.477 92 V N -1.294 118.593 119.914 -0.045 0.000 2.876 92 V HA 0.584 4.700 4.120 -0.007 0.000 0.312 92 V C -0.583 175.714 176.094 0.339 0.000 1.085 92 V CA -1.310 61.121 62.300 0.218 0.000 0.945 92 V CB 1.952 33.872 31.823 0.162 0.000 1.017 92 V HN 0.457 nan 8.190 nan 0.000 0.428 93 K N 3.694 124.323 120.400 0.382 0.000 2.202 93 K HA 0.643 4.959 4.320 -0.007 0.000 0.264 93 K C -0.216 176.525 176.600 0.235 0.000 1.010 93 K CA -0.039 56.413 56.287 0.275 0.000 0.940 93 K CB 1.499 34.101 32.500 0.169 0.000 0.983 93 K HN 0.966 nan 8.250 nan 0.000 0.475 94 I N -2.142 118.580 120.570 0.255 0.000 3.279 94 I HA 0.582 4.748 4.170 -0.007 0.000 0.315 94 I C -1.168 175.141 176.117 0.319 0.000 1.187 94 I CA -1.244 60.238 61.300 0.303 0.000 0.953 94 I CB 2.559 40.796 38.000 0.394 0.000 1.279 94 I HN 0.473 nan 8.210 nan 0.000 0.465 95 K N 1.293 121.874 120.400 0.302 0.000 2.498 95 K HA 0.657 4.973 4.320 -0.007 0.000 0.254 95 K C -3.194 173.294 176.600 -0.186 0.000 0.933 95 K CA -1.652 54.708 56.287 0.122 0.000 0.806 95 K CB 2.348 34.882 32.500 0.056 0.000 1.301 95 K HN 0.343 nan 8.250 nan 0.000 0.432 96 P HA 0.078 nan 4.420 nan 0.000 0.275 96 P C -0.127 176.945 177.300 -0.380 0.000 1.228 96 P CA -0.442 62.082 63.100 -0.960 0.000 0.786 96 P CB 0.899 32.191 31.700 -0.680 0.000 0.927 97 I N 0.619 121.019 120.570 -0.284 0.000 3.812 97 I HA 0.262 4.428 4.170 -0.007 0.000 0.292 97 I C 0.911 177.005 176.117 -0.038 0.000 1.206 97 I CA 0.827 62.080 61.300 -0.078 0.000 1.370 97 I CB -0.225 37.789 38.000 0.025 0.000 1.328 97 I HN 0.408 nan 8.210 nan 0.000 0.453 98 K N 1.307 121.697 120.400 -0.017 0.000 2.535 98 K HA 0.536 4.851 4.320 -0.007 0.000 0.251 98 K C -1.505 175.160 176.600 0.109 0.000 0.942 98 K CA -0.370 55.941 56.287 0.039 0.000 0.798 98 K CB 2.676 35.204 32.500 0.047 0.000 1.267 98 K HN -0.142 nan 8.250 nan 0.000 0.434 99 I N 3.302 123.944 120.570 0.120 0.000 2.410 99 I HA 0.518 4.684 4.170 -0.007 0.000 0.286 99 I C 0.409 176.621 176.117 0.157 0.000 1.009 99 I CA -0.314 61.114 61.300 0.213 0.000 1.111 99 I CB 0.958 39.088 38.000 0.217 0.000 1.262 99 I HN 0.878 nan 8.210 nan 0.000 0.443 100 G N 5.131 114.025 108.800 0.157 0.000 2.871 100 G HA2 0.553 4.509 3.960 -0.007 0.000 0.282 100 G HA3 0.553 4.509 3.960 -0.007 0.000 0.282 100 G C -1.249 173.701 174.900 0.083 0.000 1.212 100 G CA -0.185 44.973 45.100 0.097 0.000 0.812 100 G HN 0.425 nan 8.290 nan 0.000 0.547 101 E N -0.065 120.160 120.200 0.041 0.000 2.642 101 E HA 0.243 4.589 4.350 -0.007 0.000 0.374 101 E C -1.591 175.013 176.600 0.006 0.000 0.961 101 E CA -0.282 56.130 56.400 0.020 0.000 0.748 101 E CB 1.107 30.833 29.700 0.043 0.000 1.516 101 E HN 0.718 nan 8.360 nan 0.000 0.388 102 I N 0.566 121.135 120.570 -0.002 0.000 2.608 102 I HA 0.573 4.738 4.170 -0.007 0.000 0.295 102 I C -0.128 175.993 176.117 0.008 0.000 1.049 102 I CA -1.051 60.248 61.300 -0.002 0.000 1.063 102 I CB 1.786 39.782 38.000 -0.005 0.000 1.248 102 I HN 0.040 nan 8.210 nan 0.000 0.424 103 N N 3.388 122.084 118.700 -0.007 0.000 2.458 103 N HA 0.042 4.777 4.740 -0.007 0.000 0.258 103 N C 0.096 175.614 175.510 0.012 0.000 1.219 103 N CA 0.203 53.252 53.050 -0.001 0.000 0.902 103 N CB 0.936 39.407 38.487 -0.028 0.000 1.076 103 N HN 0.772 nan 8.380 nan 0.000 0.455 104 F N 3.130 123.020 119.950 -0.100 0.000 2.187 104 F HA 0.039 4.562 4.527 -0.006 0.000 0.295 104 F C 1.905 177.549 175.800 -0.261 0.000 1.091 104 F CA 1.126 59.061 58.000 -0.108 0.000 1.308 104 F CB 0.157 39.164 39.000 0.013 0.000 1.030 104 F HN 0.409 nan 8.300 nan 0.000 0.487 105 K N 0.240 120.459 120.400 -0.301 0.000 2.059 105 K HA -0.191 4.124 4.320 -0.007 0.000 0.212 105 K C -0.731 175.583 176.600 -0.476 0.000 1.050 105 K CA 2.065 58.045 56.287 -0.511 0.000 0.927 105 K CB -1.615 30.729 32.500 -0.260 0.000 0.714 105 K HN 0.282 nan 8.250 nan 0.000 0.447 106 P HA -0.086 nan 4.420 nan 0.000 0.239 106 P C 0.622 177.733 177.300 -0.315 0.000 1.184 106 P CA 0.887 63.832 63.100 -0.258 0.000 0.760 106 P CB 0.149 31.748 31.700 -0.169 0.000 0.884 107 L N -0.975 119.956 121.223 -0.486 0.000 2.513 107 L HA 0.136 4.472 4.340 -0.007 0.000 0.222 107 L C 2.131 178.718 176.870 -0.473 0.000 1.096 107 L CA 0.340 54.906 54.840 -0.457 0.000 0.857 107 L CB -0.782 40.956 42.059 -0.535 0.000 1.026 107 L HN -0.093 nan 8.230 nan 0.000 0.469 108 I N -2.802 117.413 120.570 -0.592 0.000 2.248 108 I HA -0.272 3.893 4.170 -0.007 0.000 0.248 108 I C 1.953 177.916 176.117 -0.257 0.000 1.107 108 I CA 1.597 62.624 61.300 -0.456 0.000 1.373 108 I CB -0.559 37.168 38.000 -0.454 0.000 1.055 108 I HN 0.213 nan 8.210 nan 0.000 0.418 109 N N 1.163 119.737 118.700 -0.211 0.000 2.364 109 N HA -0.140 4.596 4.740 -0.007 0.000 0.183 109 N C 0.915 176.355 175.510 -0.117 0.000 1.022 109 N CA 1.420 54.390 53.050 -0.132 0.000 0.883 109 N CB -0.270 38.150 38.487 -0.111 0.000 0.965 109 N HN 0.619 nan 8.380 nan 0.000 0.438 110 D N -0.119 120.197 120.400 -0.139 0.000 2.431 110 D HA 0.147 4.783 4.640 -0.007 0.000 0.213 110 D C -0.025 176.220 176.300 -0.091 0.000 1.130 110 D CA -0.022 53.915 54.000 -0.105 0.000 0.834 110 D CB 1.193 41.932 40.800 -0.102 0.000 0.985 110 D HN 0.138 nan 8.370 nan 0.000 0.504 111 L N 1.686 122.840 121.223 -0.115 0.000 2.262 111 L HA 0.232 4.568 4.340 -0.007 0.000 0.288 111 L C 1.687 178.512 176.870 -0.075 0.000 1.035 111 L CA -0.334 54.475 54.840 -0.051 0.000 0.820 111 L CB 2.097 44.129 42.059 -0.045 0.000 1.204 111 L HN -0.248 nan 8.230 nan 0.000 0.424 112 K N 3.338 123.740 120.400 0.004 0.000 2.152 112 K HA -0.203 4.112 4.320 -0.007 0.000 0.206 112 K C 1.827 178.417 176.600 -0.016 0.000 1.048 112 K CA 1.752 58.035 56.287 -0.008 0.000 0.933 112 K CB -0.015 32.498 32.500 0.022 0.000 0.721 112 K HN 0.657 nan 8.250 nan 0.000 0.447 113 F N 0.459 120.353 119.950 -0.094 0.000 2.451 113 F HA 0.093 4.615 4.527 -0.008 0.000 0.299 113 F C 0.425 176.028 175.800 -0.327 0.000 1.101 113 F CA 0.055 57.960 58.000 -0.158 0.000 1.436 113 F CB -0.035 38.888 39.000 -0.129 0.000 1.074 113 F HN -0.209 nan 8.300 nan 0.000 0.553 114 I N 3.100 123.129 120.570 -0.901 0.000 2.243 114 I HA 0.091 4.257 4.170 -0.007 0.000 0.297 114 I C 0.972 176.857 176.117 -0.385 0.000 1.161 114 I CA -0.072 60.721 61.300 -0.845 0.000 1.298 114 I CB 0.399 38.111 38.000 -0.479 0.000 1.475 114 I HN 0.335 nan 8.210 nan 0.000 0.561 115 K N 3.175 123.355 120.400 -0.367 0.000 2.103 115 K HA -0.001 4.315 4.320 -0.007 0.000 0.204 115 K C 0.289 176.978 176.600 0.148 0.000 1.052 115 K CA 0.864 57.148 56.287 -0.005 0.000 0.945 115 K CB 0.184 32.741 32.500 0.095 0.000 0.722 115 K HN 0.477 nan 8.250 nan 0.000 0.443 116 N N 2.039 120.989 118.700 0.416 0.000 2.645 116 N HA 0.055 4.790 4.740 -0.007 0.000 0.233 116 N C 0.324 175.966 175.510 0.221 0.000 1.058 116 N CA 0.025 53.226 53.050 0.251 0.000 0.942 116 N CB 1.333 39.916 38.487 0.160 0.000 1.210 116 N HN -0.030 nan 8.380 nan 0.000 0.512 117 K N 1.174 121.656 120.400 0.137 0.000 2.097 117 K HA -0.045 4.270 4.320 -0.007 0.000 0.206 117 K C 1.396 178.096 176.600 0.167 0.000 1.049 117 K CA 0.955 57.320 56.287 0.130 0.000 0.933 117 K CB 0.221 32.754 32.500 0.055 0.000 0.717 117 K HN 0.246 nan 8.250 nan 0.000 0.442 118 K N 0.599 121.070 120.400 0.118 0.000 2.147 118 K HA -0.105 4.211 4.320 -0.007 0.000 0.205 118 K C 1.042 177.710 176.600 0.115 0.000 1.049 118 K CA 0.735 57.084 56.287 0.103 0.000 0.936 118 K CB 0.000 32.534 32.500 0.056 0.000 0.722 118 K HN 0.045 nan 8.250 nan 0.000 0.446 119 R N 1.132 121.688 120.500 0.093 0.000 2.681 119 R HA 0.048 4.383 4.340 -0.007 0.000 0.277 119 R C 1.091 177.392 176.300 0.001 0.000 1.563 119 R CA -0.316 55.781 56.100 -0.005 0.000 1.673 119 R CB -0.065 30.192 30.300 -0.070 0.000 1.258 119 R HN 0.184 nan 8.270 nan 0.000 0.650 120 W N 0.969 122.330 121.300 0.102 0.000 2.331 120 W HA -0.198 4.459 4.660 -0.004 0.000 0.291 120 W C 1.071 177.755 176.519 0.276 0.000 1.214 120 W CA 1.393 58.866 57.345 0.213 0.000 1.228 120 W CB -1.108 28.463 29.460 0.185 0.000 1.135 120 W HN 0.346 nan 8.180 nan 0.000 0.537 121 S N 2.058 117.252 115.700 -0.842 0.000 2.440 121 S HA -0.310 4.156 4.470 -0.007 0.000 0.238 121 S C 1.965 176.502 174.600 -0.104 0.000 1.010 121 S CA 1.922 59.679 58.200 -0.737 0.000 0.972 121 S CB -1.167 61.494 63.200 -0.898 0.000 0.774 121 S HN 0.558 nan 8.310 nan 0.000 0.501 122 M N 0.311 119.836 119.600 -0.125 0.000 2.358 122 M HA -0.018 4.457 4.480 -0.007 0.000 0.264 122 M C 1.621 177.906 176.300 -0.026 0.000 1.064 122 M CA 1.574 56.816 55.300 -0.097 0.000 1.093 122 M CB -0.839 31.625 32.600 -0.228 0.000 1.401 122 M HN 0.195 nan 8.290 nan 0.000 0.440 123 H N -0.566 118.641 119.070 0.228 0.000 2.551 123 H HA 0.100 4.652 4.556 -0.007 0.000 0.266 123 H C 0.717 176.104 175.328 0.098 0.000 0.977 123 H CA 1.042 57.203 56.048 0.190 0.000 1.163 123 H CB 0.017 29.884 29.762 0.175 0.000 1.381 123 H HN 0.514 nan 8.280 nan 0.000 0.581 124 F N -0.951 119.105 119.950 0.177 0.000 2.653 124 F HA 0.094 4.616 4.527 -0.008 0.000 0.288 124 F C 0.779 176.631 175.800 0.087 0.000 1.121 124 F CA -0.684 57.370 58.000 0.090 0.000 1.384 124 F CB -0.023 38.985 39.000 0.014 0.000 1.115 124 F HN -0.129 nan 8.300 nan 0.000 0.599 125 F N 1.586 121.635 119.950 0.165 0.000 2.608 125 F HA 0.356 4.879 4.527 -0.008 0.000 0.380 125 F C 1.283 177.146 175.800 0.105 0.000 1.083 125 F CA 0.467 58.527 58.000 0.100 0.000 1.266 125 F CB 0.245 39.267 39.000 0.036 0.000 1.076 125 F HN 0.264 nan 8.300 nan 0.000 0.574 126 G N 3.989 112.348 108.800 -0.734 0.000 2.249 126 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.273 126 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.273 126 G C -0.151 174.738 174.900 -0.017 0.000 1.036 126 G CA 0.182 45.026 45.100 -0.426 0.000 0.824 126 G HN 0.585 nan 8.290 nan 0.000 0.504 127 K N -1.417 118.938 120.400 -0.076 0.000 2.477 127 K HA 0.759 5.075 4.320 -0.007 0.000 0.255 127 K C 0.691 177.076 176.600 -0.359 0.000 0.952 127 K CA -0.203 55.925 56.287 -0.264 0.000 0.826 127 K CB 1.851 34.261 32.500 -0.151 0.000 1.331 127 K HN 0.415 nan 8.250 nan 0.000 0.437 128 A N 1.703 124.117 122.820 -0.677 0.000 2.055 128 A HA 0.261 4.577 4.320 -0.007 0.000 0.205 128 A C 0.553 178.129 177.584 -0.014 0.000 1.235 128 A CA 0.608 52.500 52.037 -0.243 0.000 0.822 128 A CB 0.165 19.041 19.000 -0.206 0.000 0.903 128 A HN 0.743 nan 8.150 nan 0.000 0.473 129 M N -1.202 118.318 119.600 -0.133 0.000 2.643 129 M HA 0.627 5.103 4.480 -0.007 0.000 0.276 129 M C -1.730 174.543 176.300 -0.045 0.000 1.200 129 M CA -0.926 54.328 55.300 -0.077 0.000 0.863 129 M CB 1.759 34.352 32.600 -0.011 0.000 1.711 129 M HN 0.257 nan 8.290 nan 0.000 0.492 130 R N 0.042 120.539 120.500 -0.004 0.000 2.710 130 R HA 0.541 4.877 4.340 -0.007 0.000 0.270 130 R C -1.546 174.784 176.300 0.050 0.000 1.021 130 R CA -0.899 55.232 56.100 0.053 0.000 0.889 130 R CB 2.031 32.258 30.300 -0.120 0.000 1.243 130 R HN 0.878 nan 8.270 nan 0.000 0.464 131 E N 2.089 122.248 120.200 -0.069 0.000 2.384 131 E HA 0.145 4.491 4.350 -0.007 0.000 0.266 131 E C -0.919 175.455 176.600 -0.378 0.000 1.012 131 E CA -0.345 55.774 56.400 -0.468 0.000 0.901 131 E CB 0.794 30.135 29.700 -0.598 0.000 0.967 131 E HN 0.401 nan 8.360 nan 0.000 0.435 132 L N 6.325 127.329 121.223 -0.365 0.000 2.307 132 L HA 0.423 4.759 4.340 -0.007 0.000 0.284 132 L C -2.164 174.644 176.870 -0.103 0.000 1.023 132 L CA -2.363 52.326 54.840 -0.252 0.000 0.810 132 L CB 1.717 43.672 42.059 -0.174 0.000 1.231 132 L HN 0.504 nan 8.230 nan 0.000 0.423 133 P HA 0.017 nan 4.420 nan 0.000 0.272 133 P C 0.403 177.700 177.300 -0.005 0.000 1.223 133 P CA -0.183 62.915 63.100 -0.003 0.000 0.784 133 P CB 0.751 32.461 31.700 0.017 0.000 0.923 134 E N 2.201 122.420 120.200 0.031 0.000 2.097 134 E HA -0.293 4.053 4.350 -0.007 0.000 0.196 134 E C 1.531 178.058 176.600 -0.121 0.000 1.000 134 E CA 1.549 57.900 56.400 -0.081 0.000 0.804 134 E CB 0.025 29.782 29.700 0.095 0.000 0.740 134 E HN 0.594 nan 8.360 nan 0.000 0.454 135 E N 0.075 120.247 120.200 -0.047 0.000 2.110 135 E HA -0.238 4.108 4.350 -0.007 0.000 0.193 135 E C 1.361 177.929 176.600 -0.052 0.000 0.988 135 E CA 1.469 57.843 56.400 -0.044 0.000 0.804 135 E CB -0.175 29.512 29.700 -0.022 0.000 0.745 135 E HN 0.238 nan 8.360 nan 0.000 0.458 136 D N 0.269 120.654 120.400 -0.025 0.000 2.117 136 D HA -0.149 4.487 4.640 -0.007 0.000 0.198 136 D C 1.698 177.969 176.300 -0.048 0.000 0.982 136 D CA 1.024 55.028 54.000 0.006 0.000 0.828 136 D CB -0.511 40.348 40.800 0.099 0.000 0.967 136 D HN 0.292 nan 8.370 nan 0.000 0.464 137 Y N 1.843 121.999 120.300 -0.241 0.000 2.145 137 Y HA -0.209 4.338 4.550 -0.005 0.000 0.286 137 Y C 2.215 177.965 175.900 -0.250 0.000 1.145 137 Y CA 1.809 59.714 58.100 -0.326 0.000 1.148 137 Y CB -0.072 37.917 38.460 -0.784 0.000 0.981 137 Y HN -0.187 nan 8.280 nan 0.000 0.507 138 K N -0.208 120.031 120.400 -0.269 0.000 2.063 138 K HA -0.231 4.084 4.320 -0.007 0.000 0.208 138 K C 2.092 178.554 176.600 -0.230 0.000 1.048 138 K CA 1.715 57.856 56.287 -0.243 0.000 0.928 138 K CB -0.495 31.939 32.500 -0.110 0.000 0.713 138 K HN 0.409 nan 8.250 nan 0.000 0.442 139 L N 1.448 122.569 121.223 -0.171 0.000 2.027 139 L HA -0.108 4.228 4.340 -0.007 0.000 0.206 139 L C 1.991 178.768 176.870 -0.155 0.000 1.074 139 L CA 1.512 56.273 54.840 -0.133 0.000 0.745 139 L CB -0.274 41.729 42.059 -0.093 0.000 0.898 139 L HN 0.225 nan 8.230 nan 0.000 0.433 140 I N -0.524 119.937 120.570 -0.181 0.000 2.226 140 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 140 I C 2.567 178.550 176.117 -0.223 0.000 1.100 140 I CA 1.332 62.535 61.300 -0.160 0.000 1.374 140 I CB -0.501 37.430 38.000 -0.115 0.000 1.057 140 I HN 0.390 nan 8.210 nan 0.000 0.413 141 E N 1.654 121.613 120.200 -0.402 0.000 2.085 141 E HA -0.300 4.046 4.350 -0.007 0.000 0.194 141 E C 2.044 178.529 176.600 -0.192 0.000 0.994 141 E CA 1.716 57.896 56.400 -0.366 0.000 0.801 141 E CB -0.022 29.342 29.700 -0.560 0.000 0.743 141 E HN 0.308 nan 8.360 nan 0.000 0.453 142 K N 0.512 120.810 120.400 -0.170 0.000 2.097 142 K HA -0.046 4.270 4.320 -0.007 0.000 0.205 142 K C 2.265 178.816 176.600 -0.081 0.000 1.050 142 K CA 1.080 57.304 56.287 -0.105 0.000 0.938 142 K CB -0.354 32.089 32.500 -0.095 0.000 0.718 142 K HN 0.179 nan 8.250 nan 0.000 0.442 143 L N 0.237 121.408 121.223 -0.087 0.000 2.270 143 L HA 0.108 4.444 4.340 -0.007 0.000 0.210 143 L C 0.574 177.415 176.870 -0.049 0.000 1.104 143 L CA -0.253 54.548 54.840 -0.065 0.000 0.804 143 L CB -0.168 41.850 42.059 -0.069 0.000 0.937 143 L HN 0.134 nan 8.230 nan 0.000 0.450 144 L N 1.714 122.905 121.223 -0.054 0.000 2.454 144 L HA 0.195 4.531 4.340 -0.007 0.000 0.284 144 L C 0.074 176.933 176.870 -0.018 0.000 1.139 144 L CA 0.397 55.220 54.840 -0.029 0.000 0.911 144 L CB -0.206 41.836 42.059 -0.029 0.000 1.262 144 L HN -0.036 nan 8.230 nan 0.000 0.453 145 L N 0.000 121.218 121.223 -0.009 0.000 2.949 145 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 145 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 145 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502