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 1hv4_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKISGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVVAALVEAV NHIDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTAE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.549 123.796 121.223 0.040 0.000 2.456 2 L HA -0.060 4.280 4.340 0.000 0.000 0.574 2 L C 0.520 177.415 176.870 0.041 0.000 1.000 2 L CA 0.395 55.270 54.840 0.059 0.000 1.269 2 L CB -1.173 40.944 42.059 0.097 0.000 1.865 2 L HN 1.026 nan 8.230 nan 0.000 0.941 3 S N 2.039 117.761 115.700 0.036 0.000 2.625 3 S HA 0.584 5.054 4.470 0.000 0.000 0.258 3 S C 1.268 175.881 174.600 0.023 0.000 1.256 3 S CA 0.075 58.290 58.200 0.025 0.000 0.983 3 S CB 1.384 64.598 63.200 0.023 0.000 1.032 3 S HN 0.852 nan 8.310 nan 0.000 0.572 4 A N 0.670 123.500 122.820 0.016 0.000 1.872 4 A HA 0.279 4.599 4.320 0.000 0.000 0.214 4 A C 2.462 180.054 177.584 0.013 0.000 1.187 4 A CA 1.607 53.651 52.037 0.012 0.000 0.614 4 A CB -1.796 17.209 19.000 0.008 0.000 0.826 4 A HN 1.292 nan 8.150 nan 0.000 0.442 5 A N 0.284 123.114 122.820 0.016 0.000 1.865 5 A HA -0.233 4.087 4.320 0.000 0.000 0.217 5 A C 1.794 179.392 177.584 0.024 0.000 1.191 5 A CA 2.019 54.067 52.037 0.018 0.000 0.623 5 A CB -0.765 18.247 19.000 0.020 0.000 0.826 5 A HN 0.463 nan 8.150 nan 0.000 0.444 6 D N -0.192 120.227 120.400 0.032 0.000 2.116 6 D HA -0.156 4.484 4.640 0.000 0.000 0.193 6 D C 1.951 178.269 176.300 0.029 0.000 0.998 6 D CA 1.541 55.568 54.000 0.045 0.000 0.836 6 D CB -0.284 40.553 40.800 0.061 0.000 0.951 6 D HN 0.519 nan 8.370 nan 0.000 0.449 7 K N 0.004 120.415 120.400 0.018 0.000 2.026 7 K HA -0.081 4.239 4.320 0.000 0.000 0.208 7 K C 2.226 178.813 176.600 -0.022 0.000 1.048 7 K CA 1.247 57.529 56.287 -0.009 0.000 0.929 7 K CB -0.290 32.209 32.500 -0.002 0.000 0.713 7 K HN 0.086 nan 8.250 nan 0.000 0.439 8 T N 1.388 115.939 114.554 -0.004 0.000 2.708 8 T HA -0.129 4.221 4.350 0.000 0.000 0.266 8 T C 1.582 176.287 174.700 0.008 0.000 1.037 8 T CA 1.532 63.632 62.100 0.000 0.000 1.146 8 T CB -0.366 68.506 68.868 0.007 0.000 0.865 8 T HN 0.348 nan 8.240 nan 0.000 0.435 9 N N 0.548 119.258 118.700 0.016 0.000 2.084 9 N HA -0.089 4.651 4.740 0.000 0.000 0.190 9 N C 1.957 177.487 175.510 0.034 0.000 1.030 9 N CA 1.018 54.084 53.050 0.028 0.000 0.849 9 N CB -0.289 38.221 38.487 0.039 0.000 1.012 9 N HN 0.126 nan 8.380 nan 0.000 0.423 10 V N 1.918 121.838 119.914 0.009 0.000 2.252 10 V HA -0.281 3.839 4.120 0.000 0.000 0.249 10 V C 2.196 178.335 176.094 0.073 0.000 1.056 10 V CA 1.738 64.033 62.300 -0.008 0.000 1.022 10 V CB -0.484 31.175 31.823 -0.272 0.000 0.641 10 V HN 0.278 nan 8.190 nan 0.000 0.445 11 K N -0.040 120.353 120.400 -0.012 0.000 2.063 11 K HA -0.156 4.164 4.320 0.000 0.000 0.208 11 K C 2.240 178.891 176.600 0.087 0.000 1.048 11 K CA 1.549 57.847 56.287 0.019 0.000 0.928 11 K CB -0.791 31.699 32.500 -0.018 0.000 0.713 11 K HN 0.578 nan 8.250 nan 0.000 0.442 12 G N 0.822 109.657 108.800 0.058 0.000 2.545 12 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 12 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 12 G C 1.457 176.388 174.900 0.052 0.000 1.218 12 G CA 0.993 46.123 45.100 0.051 0.000 0.787 12 G HN 0.263 nan 8.290 nan 0.000 0.571 13 V N -0.324 119.609 119.914 0.033 0.000 2.720 13 V HA -0.030 4.090 4.120 0.000 0.000 0.256 13 V C 2.351 178.370 176.094 -0.124 0.000 1.082 13 V CA 1.632 63.899 62.300 -0.056 0.000 1.101 13 V CB -0.455 31.310 31.823 -0.096 0.000 0.693 13 V HN 0.317 nan 8.190 nan 0.000 0.479 14 F N 0.715 120.649 119.950 -0.027 0.000 2.512 14 F HA -0.009 4.518 4.527 0.000 0.000 0.296 14 F C 2.655 178.459 175.800 0.006 0.000 1.110 14 F CA 1.258 59.258 58.000 0.000 0.000 1.446 14 F CB -0.207 38.779 39.000 -0.024 0.000 1.092 14 F HN 0.370 nan 8.300 nan 0.000 0.554 15 S N -0.296 115.489 115.700 0.142 0.000 2.383 15 S HA -0.174 4.296 4.470 0.000 0.000 0.227 15 S C 1.920 176.563 174.600 0.071 0.000 1.026 15 S CA 0.972 59.230 58.200 0.097 0.000 0.981 15 S CB -0.275 62.968 63.200 0.071 0.000 0.818 15 S HN 0.195 nan 8.310 nan 0.000 0.472 16 K N 1.631 122.050 120.400 0.030 0.000 2.155 16 K HA 0.250 4.570 4.320 0.000 0.000 0.203 16 K C 2.002 178.577 176.600 -0.041 0.000 1.052 16 K CA 1.253 57.558 56.287 0.030 0.000 0.948 16 K CB -0.427 32.083 32.500 0.017 0.000 0.728 16 K HN 0.802 nan 8.250 nan 0.000 0.448 17 I N -1.782 118.722 120.570 -0.111 0.000 3.427 17 I HA 0.086 4.256 4.170 0.000 0.000 0.288 17 I C 0.404 176.594 176.117 0.122 0.000 1.249 17 I CA -0.483 60.809 61.300 -0.014 0.000 1.421 17 I CB -0.134 37.823 38.000 -0.072 0.000 1.086 17 I HN -0.103 nan 8.210 nan 0.000 0.448 18 S N 1.826 117.588 115.700 0.103 0.000 2.558 18 S HA 0.296 4.766 4.470 0.000 0.000 0.291 18 S C 1.184 175.775 174.600 -0.016 0.000 1.306 18 S CA 0.266 58.518 58.200 0.086 0.000 1.056 18 S CB 0.494 63.749 63.200 0.092 0.000 0.836 18 S HN 1.179 nan 8.310 nan 0.000 0.504 19 G N 1.909 110.649 108.800 -0.101 0.000 2.142 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 19 G C 0.155 174.666 174.900 -0.647 0.000 1.015 19 G CA 0.334 45.260 45.100 -0.291 0.000 0.716 19 G HN 0.975 nan 8.290 nan 0.000 0.508 20 H N -2.297 116.636 119.070 -0.229 0.000 3.627 20 H HA 0.362 4.918 4.556 0.000 0.000 0.262 20 H C 2.149 177.246 175.328 -0.385 0.000 1.166 20 H CA 0.602 56.346 56.048 -0.507 0.000 1.122 20 H CB -0.088 28.945 29.762 -1.215 0.000 1.787 20 H HN 0.530 nan 8.280 nan 0.000 0.783 21 A N 1.700 124.487 122.820 -0.055 0.000 1.863 21 A HA -0.343 3.977 4.320 0.000 0.000 0.218 21 A C 2.269 179.885 177.584 0.052 0.000 1.233 21 A CA 2.668 54.736 52.037 0.052 0.000 0.655 21 A CB -0.537 18.498 19.000 0.058 0.000 0.839 21 A HN 0.420 nan 8.150 nan 0.000 0.454 22 E N -0.199 120.014 120.200 0.022 0.000 2.095 22 E HA -0.301 4.049 4.350 0.000 0.000 0.212 22 E C 2.019 178.663 176.600 0.074 0.000 1.044 22 E CA 2.454 58.878 56.400 0.041 0.000 0.857 22 E CB -0.434 29.277 29.700 0.018 0.000 0.764 22 E HN 0.728 nan 8.360 nan 0.000 0.462 23 E N -1.229 119.006 120.200 0.058 0.000 2.031 23 E HA -0.207 4.143 4.350 0.000 0.000 0.193 23 E C 2.301 179.075 176.600 0.290 0.000 0.994 23 E CA 1.431 57.918 56.400 0.145 0.000 0.800 23 E CB -0.374 29.412 29.700 0.144 0.000 0.752 23 E HN 0.587 nan 8.360 nan 0.000 0.447 24 Y N -0.192 120.171 120.300 0.105 0.000 2.163 24 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 24 Y C 2.596 178.535 175.900 0.065 0.000 1.136 24 Y CA 0.158 58.271 58.100 0.021 0.000 1.147 24 Y CB -0.442 38.005 38.460 -0.021 0.000 0.987 24 Y HN 0.246 nan 8.280 nan 0.000 0.509 25 G N 0.364 109.329 108.800 0.276 0.000 2.476 25 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 25 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 25 G C 1.833 176.817 174.900 0.140 0.000 1.164 25 G CA 1.162 46.377 45.100 0.191 0.000 0.768 25 G HN 0.465 nan 8.290 nan 0.000 0.560 26 A N 0.188 123.095 122.820 0.144 0.000 1.972 26 A HA -0.014 4.306 4.320 0.000 0.000 0.219 26 A C 2.172 179.831 177.584 0.125 0.000 1.169 26 A CA 1.978 54.096 52.037 0.134 0.000 0.635 26 A CB -0.349 18.732 19.000 0.135 0.000 0.810 26 A HN 0.472 nan 8.150 nan 0.000 0.446 27 E N -0.763 119.511 120.200 0.124 0.000 2.072 27 E HA -0.141 4.209 4.350 0.000 0.000 0.190 27 E C 2.282 178.890 176.600 0.013 0.000 0.982 27 E CA 1.526 57.968 56.400 0.069 0.000 0.803 27 E CB -0.108 29.614 29.700 0.037 0.000 0.755 27 E HN 0.761 nan 8.360 nan 0.000 0.453 28 T N -0.445 114.125 114.554 0.027 0.000 2.821 28 T HA -0.107 4.243 4.350 0.000 0.000 0.267 28 T C 2.067 176.738 174.700 -0.049 0.000 1.046 28 T CA 0.757 62.865 62.100 0.013 0.000 1.139 28 T CB -0.344 68.605 68.868 0.135 0.000 0.871 28 T HN 0.088 nan 8.240 nan 0.000 0.454 29 L N 0.526 121.707 121.223 -0.069 0.000 2.017 29 L HA -0.021 4.319 4.340 0.000 0.000 0.208 29 L C 3.075 179.748 176.870 -0.329 0.000 1.073 29 L CA 2.061 56.739 54.840 -0.270 0.000 0.745 29 L CB -0.571 41.414 42.059 -0.122 0.000 0.894 29 L HN 0.429 nan 8.230 nan 0.000 0.432 30 E N 0.108 120.292 120.200 -0.027 0.000 2.150 30 E HA -0.206 4.144 4.350 0.000 0.000 0.193 30 E C 2.313 178.933 176.600 0.035 0.000 0.985 30 E CA 0.842 57.304 56.400 0.102 0.000 0.814 30 E CB 0.186 29.969 29.700 0.137 0.000 0.752 30 E HN 0.375 nan 8.360 nan 0.000 0.466 31 R N -0.190 120.294 120.500 -0.028 0.000 2.115 31 R HA -0.038 4.302 4.340 0.000 0.000 0.226 31 R C 2.429 178.717 176.300 -0.019 0.000 1.100 31 R CA 1.161 57.242 56.100 -0.032 0.000 0.980 31 R CB -0.201 30.070 30.300 -0.050 0.000 0.875 31 R HN 0.282 nan 8.270 nan 0.000 0.445 32 M N 0.125 119.686 119.600 -0.066 0.000 2.099 32 M HA -0.136 4.344 4.480 0.000 0.000 0.262 32 M C 1.237 177.553 176.300 0.027 0.000 1.067 32 M CA 1.795 57.090 55.300 -0.007 0.000 1.124 32 M CB 0.005 32.485 32.600 -0.201 0.000 1.353 32 M HN -0.011 nan 8.290 nan 0.000 0.410 33 F N 0.166 120.167 119.950 0.085 0.000 2.234 33 F HA -0.111 4.416 4.527 0.000 0.000 0.299 33 F C 2.467 178.281 175.800 0.023 0.000 1.087 33 F CA 1.445 59.483 58.000 0.064 0.000 1.340 33 F CB -1.528 37.496 39.000 0.041 0.000 1.031 33 F HN 0.190 nan 8.300 nan 0.000 0.500 34 T N -0.814 113.834 114.554 0.156 0.000 2.942 34 T HA 0.060 4.411 4.350 0.000 0.000 0.265 34 T C 2.146 176.812 174.700 -0.056 0.000 1.062 34 T CA 1.173 63.302 62.100 0.048 0.000 1.139 34 T CB -0.262 68.614 68.868 0.014 0.000 0.883 34 T HN 0.259 nan 8.240 nan 0.000 0.468 35 A N -0.217 122.514 122.820 -0.148 0.000 2.140 35 A HA 0.317 4.637 4.320 0.000 0.000 0.209 35 A C 0.394 177.572 177.584 -0.677 0.000 1.181 35 A CA 0.087 51.880 52.037 -0.407 0.000 0.824 35 A CB 0.052 18.746 19.000 -0.510 0.000 0.879 35 A HN 0.562 nan 8.150 nan 0.000 0.480 36 Y N -0.012 120.222 120.300 -0.111 0.000 2.495 36 Y HA 0.244 4.794 4.550 0.000 0.000 0.362 36 Y C -1.659 174.212 175.900 -0.048 0.000 0.956 36 Y CA -1.974 55.978 58.100 -0.247 0.000 1.127 36 Y CB 0.862 38.988 38.460 -0.557 0.000 1.173 36 Y HN 0.216 nan 8.280 nan 0.000 0.639 37 P HA -0.335 nan 4.420 nan 0.000 0.218 37 P C 1.286 178.694 177.300 0.179 0.000 1.152 37 P CA 1.795 64.979 63.100 0.139 0.000 0.857 37 P CB 0.374 32.113 31.700 0.065 0.000 0.787 38 Q N 0.565 120.457 119.800 0.154 0.000 2.364 38 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 38 Q C 1.549 177.722 176.000 0.288 0.000 0.977 38 Q CA 2.251 58.161 55.803 0.180 0.000 0.885 38 Q CB -1.987 26.847 28.738 0.159 0.000 0.941 38 Q HN 0.367 nan 8.270 nan 0.000 0.464 39 T N -1.975 112.800 114.554 0.368 0.000 3.072 39 T HA 0.027 4.378 4.350 0.000 0.000 0.266 39 T C 1.528 176.610 174.700 0.638 0.000 1.127 39 T CA 0.760 63.173 62.100 0.522 0.000 1.107 39 T CB 0.019 69.175 68.868 0.480 0.000 0.910 39 T HN 0.320 nan 8.240 nan 0.000 0.513 40 K N 0.912 121.587 120.400 0.459 0.000 2.063 40 K HA -0.078 4.242 4.320 0.000 0.000 0.208 40 K C 2.476 179.231 176.600 0.258 0.000 1.048 40 K CA 1.625 58.076 56.287 0.273 0.000 0.928 40 K CB -0.707 31.838 32.500 0.076 0.000 0.713 40 K HN 0.255 nan 8.250 nan 0.000 0.442 41 T N 0.375 115.040 114.554 0.185 0.000 2.795 41 T HA -0.216 4.134 4.350 0.000 0.000 0.266 41 T C 1.119 175.762 174.700 -0.095 0.000 1.056 41 T CA 1.551 63.662 62.100 0.018 0.000 1.141 41 T CB -0.311 68.520 68.868 -0.061 0.000 0.840 41 T HN 0.295 nan 8.240 nan 0.000 0.493 42 Y N -1.192 119.088 120.300 -0.032 0.000 2.511 42 Y HA 0.269 4.819 4.550 0.000 0.000 0.279 42 Y C 0.381 175.875 175.900 -0.677 0.000 1.157 42 Y CA -0.128 57.761 58.100 -0.352 0.000 1.300 42 Y CB 0.301 38.467 38.460 -0.490 0.000 1.052 42 Y HN 0.169 nan 8.280 nan 0.000 0.529 43 F N -0.847 119.104 119.950 0.003 0.000 2.597 43 F HA 0.366 4.893 4.527 0.000 0.000 0.336 43 F C -2.087 173.674 175.800 -0.064 0.000 1.432 43 F CA -2.534 55.333 58.000 -0.222 0.000 1.120 43 F CB 0.527 39.165 39.000 -0.603 0.000 1.253 43 F HN -0.103 nan 8.300 nan 0.000 0.546 44 P HA -0.184 nan 4.420 nan 0.000 0.218 44 P C 1.324 178.766 177.300 0.236 0.000 1.149 44 P CA 1.447 64.642 63.100 0.158 0.000 0.817 44 P CB -0.115 31.642 31.700 0.096 0.000 0.785 45 H N -2.330 116.817 119.070 0.128 0.000 2.566 45 H HA 0.198 4.754 4.556 0.000 0.000 0.280 45 H C -0.120 175.465 175.328 0.428 0.000 1.042 45 H CA -0.523 55.652 56.048 0.212 0.000 1.168 45 H CB -1.386 28.488 29.762 0.188 0.000 1.340 45 H HN 0.168 nan 8.280 nan 0.000 0.597 46 F N 1.047 120.888 119.950 -0.182 0.000 2.492 46 F HA 0.173 4.700 4.527 0.000 0.000 0.327 46 F C 0.695 176.416 175.800 -0.131 0.000 1.079 46 F CA -1.285 56.590 58.000 -0.209 0.000 0.967 46 F CB 1.856 40.707 39.000 -0.248 0.000 1.169 46 F HN 0.043 nan 8.300 nan 0.000 0.472 47 D N 3.997 124.355 120.400 -0.069 0.000 2.402 47 D HA 0.081 4.721 4.640 0.000 0.000 0.235 47 D C 0.335 176.601 176.300 -0.057 0.000 1.226 47 D CA -0.096 53.862 54.000 -0.071 0.000 0.918 47 D CB 0.896 41.626 40.800 -0.117 0.000 1.043 47 D HN 0.371 nan 8.370 nan 0.000 0.506 48 L N 3.413 124.607 121.223 -0.048 0.000 2.591 48 L HA -0.023 4.317 4.340 0.000 0.000 0.228 48 L C 0.944 177.817 176.870 0.005 0.000 1.133 48 L CA 0.404 55.202 54.840 -0.069 0.000 0.880 48 L CB -0.364 41.584 42.059 -0.185 0.000 1.033 48 L HN 0.451 nan 8.230 nan 0.000 0.450 49 Q N 0.042 119.847 119.800 0.008 0.000 2.300 49 Q HA -0.077 4.263 4.340 0.000 0.000 0.280 49 Q C 0.095 176.140 176.000 0.076 0.000 1.033 49 Q CA -0.227 55.599 55.803 0.038 0.000 0.903 49 Q CB -0.424 28.319 28.738 0.009 0.000 1.195 49 Q HN 0.258 nan 8.270 nan 0.000 0.386 50 H N 2.138 121.226 119.070 0.030 0.000 3.193 50 H HA 0.043 4.599 4.556 0.000 0.000 0.306 50 H C 1.222 176.571 175.328 0.034 0.000 0.960 50 H CA 1.706 57.780 56.048 0.042 0.000 1.375 50 H CB -0.126 29.658 29.762 0.037 0.000 1.321 50 H HN 0.947 nan 8.280 nan 0.000 0.578 51 G N 3.566 112.325 108.800 -0.069 0.000 2.160 51 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 51 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 51 G C 0.423 175.253 174.900 -0.115 0.000 1.008 51 G CA 0.742 45.711 45.100 -0.220 0.000 0.724 51 G HN 1.245 nan 8.290 nan 0.000 0.514 52 S N -0.712 114.958 115.700 -0.050 0.000 2.573 52 S HA 0.642 5.112 4.470 0.000 0.000 0.277 52 S C 1.818 176.383 174.600 -0.059 0.000 1.346 52 S CA 0.523 58.687 58.200 -0.060 0.000 1.034 52 S CB 1.678 64.841 63.200 -0.060 0.000 0.879 52 S HN 1.727 nan 8.310 nan 0.000 0.528 53 A N 1.812 124.586 122.820 -0.076 0.000 1.930 53 A HA -0.087 4.233 4.320 0.000 0.000 0.217 53 A C 2.358 179.883 177.584 -0.097 0.000 1.175 53 A CA 1.526 53.522 52.037 -0.068 0.000 0.627 53 A CB -0.997 17.963 19.000 -0.066 0.000 0.815 53 A HN 0.938 nan 8.150 nan 0.000 0.443 54 Q N -0.516 119.170 119.800 -0.191 0.000 2.002 54 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 54 Q C 2.089 177.961 176.000 -0.213 0.000 0.988 54 Q CA 1.732 57.315 55.803 -0.367 0.000 0.843 54 Q CB -0.334 27.955 28.738 -0.749 0.000 0.908 54 Q HN 0.727 nan 8.270 nan 0.000 0.420 55 I N 0.823 121.337 120.570 -0.093 0.000 2.194 55 I HA -0.349 3.821 4.170 0.000 0.000 0.246 55 I C 2.229 178.420 176.117 0.123 0.000 1.093 55 I CA 1.395 62.761 61.300 0.109 0.000 1.355 55 I CB -0.228 37.862 38.000 0.150 0.000 1.046 55 I HN 0.198 nan 8.210 nan 0.000 0.413 56 K N 0.724 121.162 120.400 0.064 0.000 2.002 56 K HA -0.151 4.170 4.320 0.000 0.000 0.209 56 K C 2.303 178.949 176.600 0.076 0.000 1.048 56 K CA 1.559 57.887 56.287 0.068 0.000 0.930 56 K CB -0.344 32.178 32.500 0.037 0.000 0.714 56 K HN 0.304 nan 8.250 nan 0.000 0.438 57 A N 1.201 124.056 122.820 0.058 0.000 1.883 57 A HA -0.248 4.072 4.320 0.000 0.000 0.217 57 A C 2.025 179.698 177.584 0.147 0.000 1.186 57 A CA 1.978 54.060 52.037 0.076 0.000 0.624 57 A CB -0.823 18.201 19.000 0.041 0.000 0.822 57 A HN 0.357 nan 8.150 nan 0.000 0.444 58 H N -0.516 118.610 119.070 0.094 0.000 2.357 58 H HA 0.026 4.582 4.556 0.000 0.000 0.301 58 H C 2.245 177.663 175.328 0.150 0.000 1.082 58 H CA 1.591 57.751 56.048 0.185 0.000 1.342 58 H CB -0.692 29.278 29.762 0.347 0.000 1.389 58 H HN 0.355 nan 8.280 nan 0.000 0.511 59 G N 0.630 109.508 108.800 0.131 0.000 2.553 59 G HA2 -0.401 3.559 3.960 0.000 0.000 0.218 59 G HA3 -0.401 3.559 3.960 0.000 0.000 0.218 59 G C 1.733 176.657 174.900 0.040 0.000 1.195 59 G CA 1.089 46.231 45.100 0.070 0.000 0.779 59 G HN 0.458 nan 8.290 nan 0.000 0.577 60 K N 0.267 120.702 120.400 0.058 0.000 2.074 60 K HA -0.172 4.148 4.320 0.000 0.000 0.209 60 K C 2.541 179.158 176.600 0.028 0.000 1.048 60 K CA 1.484 57.802 56.287 0.051 0.000 0.926 60 K CB -0.077 32.452 32.500 0.049 0.000 0.713 60 K HN 0.127 nan 8.250 nan 0.000 0.444 61 K N 0.380 120.780 120.400 0.001 0.000 2.057 61 K HA -0.095 4.225 4.320 0.000 0.000 0.206 61 K C 2.195 178.762 176.600 -0.054 0.000 1.050 61 K CA 1.096 57.373 56.287 -0.015 0.000 0.935 61 K CB -0.440 32.059 32.500 -0.002 0.000 0.715 61 K HN 0.053 nan 8.250 nan 0.000 0.439 62 V N 1.526 121.359 119.914 -0.136 0.000 2.220 62 V HA -0.230 3.890 4.120 0.000 0.000 0.246 62 V C 2.477 178.550 176.094 -0.036 0.000 1.049 62 V CA 2.072 64.304 62.300 -0.114 0.000 1.003 62 V CB -0.713 31.026 31.823 -0.139 0.000 0.634 62 V HN 0.190 nan 8.190 nan 0.000 0.444 63 V N 0.302 120.228 119.914 0.020 0.000 2.490 63 V HA -0.176 3.944 4.120 0.000 0.000 0.250 63 V C 2.475 178.637 176.094 0.112 0.000 1.061 63 V CA 2.189 64.549 62.300 0.101 0.000 1.064 63 V CB -0.654 31.300 31.823 0.218 0.000 0.670 63 V HN 0.486 nan 8.190 nan 0.000 0.461 64 A N 0.236 123.097 122.820 0.068 0.000 1.940 64 A HA -0.050 4.270 4.320 0.000 0.000 0.219 64 A C 2.484 180.087 177.584 0.032 0.000 1.176 64 A CA 2.392 54.462 52.037 0.055 0.000 0.631 64 A CB -1.059 17.964 19.000 0.038 0.000 0.814 64 A HN 1.001 nan 8.150 nan 0.000 0.446 65 A N -0.479 122.349 122.820 0.013 0.000 1.897 65 A HA 0.081 4.401 4.320 0.000 0.000 0.215 65 A C 2.133 179.705 177.584 -0.020 0.000 1.181 65 A CA 1.275 53.305 52.037 -0.012 0.000 0.620 65 A CB -0.526 18.463 19.000 -0.019 0.000 0.821 65 A HN 0.454 nan 8.150 nan 0.000 0.443 66 L N -0.497 120.726 121.223 -0.001 0.000 2.083 66 L HA -0.159 4.181 4.340 0.000 0.000 0.209 66 L C 2.504 179.316 176.870 -0.096 0.000 1.083 66 L CA 0.943 55.794 54.840 0.019 0.000 0.752 66 L CB -0.557 41.559 42.059 0.095 0.000 0.899 66 L HN 0.237 nan 8.230 nan 0.000 0.433 67 V N -0.291 119.590 119.914 -0.054 0.000 2.261 67 V HA -0.283 3.837 4.120 0.000 0.000 0.246 67 V C 2.528 178.567 176.094 -0.091 0.000 1.047 67 V CA 1.946 64.171 62.300 -0.126 0.000 1.015 67 V CB -0.430 31.427 31.823 0.057 0.000 0.642 67 V HN 0.405 nan 8.190 nan 0.000 0.446 68 E N 0.688 120.873 120.200 -0.026 0.000 2.097 68 E HA -0.248 4.102 4.350 0.000 0.000 0.196 68 E C 2.104 178.708 176.600 0.007 0.000 1.000 68 E CA 1.830 58.223 56.400 -0.011 0.000 0.804 68 E CB -0.542 29.124 29.700 -0.058 0.000 0.740 68 E HN 0.549 nan 8.360 nan 0.000 0.454 69 A N -0.316 122.498 122.820 -0.011 0.000 1.972 69 A HA -0.121 4.199 4.320 0.000 0.000 0.219 69 A C 2.454 180.098 177.584 0.100 0.000 1.169 69 A CA 1.502 53.572 52.037 0.054 0.000 0.635 69 A CB -0.523 18.529 19.000 0.088 0.000 0.810 69 A HN 0.194 nan 8.150 nan 0.000 0.446 70 V N 1.121 120.996 119.914 -0.065 0.000 2.427 70 V HA -0.236 3.884 4.120 0.000 0.000 0.248 70 V C 2.128 178.180 176.094 -0.069 0.000 1.051 70 V CA 1.936 64.108 62.300 -0.213 0.000 1.048 70 V CB -0.951 30.544 31.823 -0.546 0.000 0.666 70 V HN 0.559 nan 8.190 nan 0.000 0.456 71 N N 0.266 118.980 118.700 0.023 0.000 2.223 71 N HA -0.133 4.607 4.740 0.000 0.000 0.185 71 N C 0.999 176.468 175.510 -0.068 0.000 1.016 71 N CA 1.242 54.303 53.050 0.020 0.000 0.863 71 N CB -0.293 38.261 38.487 0.111 0.000 0.983 71 N HN 0.628 nan 8.380 nan 0.000 0.429 72 H N -0.322 118.729 119.070 -0.031 0.000 2.481 72 H HA 0.319 4.875 4.556 0.000 0.000 0.273 72 H C 1.008 176.335 175.328 -0.001 0.000 1.145 72 H CA -0.391 55.647 56.048 -0.016 0.000 0.964 72 H CB -0.204 29.549 29.762 -0.015 0.000 1.722 72 H HN 0.072 nan 8.280 nan 0.000 0.573 73 I N 0.230 120.852 120.570 0.088 0.000 3.102 73 I HA -0.221 3.949 4.170 0.000 0.000 0.278 73 I C 0.146 176.306 176.117 0.072 0.000 1.316 73 I CA 1.366 62.723 61.300 0.095 0.000 1.425 73 I CB 0.157 38.177 38.000 0.033 0.000 1.073 73 I HN 0.334 nan 8.210 nan 0.000 0.503 74 D N -0.420 120.011 120.400 0.052 0.000 2.392 74 D HA 0.002 4.642 4.640 0.000 0.000 0.206 74 D C 0.326 176.647 176.300 0.034 0.000 1.046 74 D CA 0.266 54.285 54.000 0.032 0.000 0.865 74 D CB 0.354 41.160 40.800 0.011 0.000 0.969 74 D HN 0.113 nan 8.370 nan 0.000 0.509 75 D N 0.060 120.493 120.400 0.054 0.000 2.945 75 D HA 0.169 4.809 4.640 0.000 0.000 0.340 75 D C 1.041 177.356 176.300 0.025 0.000 1.240 75 D CA -0.218 53.803 54.000 0.036 0.000 0.749 75 D CB -0.090 40.738 40.800 0.046 0.000 1.217 75 D HN -0.008 nan 8.370 nan 0.000 0.514 76 I N 0.429 121.004 120.570 0.008 0.000 2.194 76 I HA -0.302 3.868 4.170 0.000 0.000 0.246 76 I C 2.416 178.489 176.117 -0.072 0.000 1.093 76 I CA 1.390 62.669 61.300 -0.033 0.000 1.355 76 I CB -0.211 37.745 38.000 -0.073 0.000 1.046 76 I HN 0.241 nan 8.210 nan 0.000 0.413 77 A N 1.275 124.053 122.820 -0.070 0.000 1.841 77 A HA -0.176 4.144 4.320 0.000 0.000 0.216 77 A C 2.499 180.042 177.584 -0.067 0.000 1.199 77 A CA 2.198 54.186 52.037 -0.081 0.000 0.621 77 A CB -1.623 17.336 19.000 -0.070 0.000 0.835 77 A HN 0.447 nan 8.150 nan 0.000 0.445 78 G N -0.590 108.184 108.800 -0.044 0.000 2.476 78 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 78 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 78 G C 1.782 176.644 174.900 -0.062 0.000 1.164 78 G CA 1.935 47.013 45.100 -0.038 0.000 0.768 78 G HN 0.988 nan 8.290 nan 0.000 0.560 79 A N -0.005 122.767 122.820 -0.079 0.000 1.978 79 A HA 0.118 4.438 4.320 0.000 0.000 0.220 79 A C 2.040 179.545 177.584 -0.132 0.000 1.170 79 A CA 1.446 53.388 52.037 -0.159 0.000 0.636 79 A CB -0.214 18.683 19.000 -0.172 0.000 0.810 79 A HN 0.417 nan 8.150 nan 0.000 0.448 80 L N -0.223 120.939 121.223 -0.102 0.000 3.014 80 L HA 0.095 4.435 4.340 0.000 0.000 0.263 80 L C 1.989 178.816 176.870 -0.071 0.000 1.207 80 L CA 0.582 55.368 54.840 -0.089 0.000 1.017 80 L CB 0.406 42.398 42.059 -0.112 0.000 1.360 80 L HN 0.357 nan 8.230 nan 0.000 0.560 81 S N -0.294 115.366 115.700 -0.066 0.000 2.380 81 S HA -0.260 4.210 4.470 0.000 0.000 0.229 81 S C 2.067 176.647 174.600 -0.035 0.000 1.043 81 S CA 1.170 59.336 58.200 -0.056 0.000 1.038 81 S CB -0.228 62.944 63.200 -0.047 0.000 0.872 81 S HN 0.312 nan 8.310 nan 0.000 0.456 82 K N 1.382 121.769 120.400 -0.022 0.000 2.147 82 K HA 0.124 4.444 4.320 0.000 0.000 0.205 82 K C 1.962 178.579 176.600 0.029 0.000 1.049 82 K CA 1.065 57.352 56.287 -0.000 0.000 0.936 82 K CB -0.552 31.949 32.500 0.001 0.000 0.722 82 K HN 0.523 nan 8.250 nan 0.000 0.446 83 L N 0.709 121.956 121.223 0.040 0.000 2.341 83 L HA -0.065 4.275 4.340 0.000 0.000 0.214 83 L C 2.187 179.158 176.870 0.168 0.000 1.115 83 L CA 0.850 55.770 54.840 0.133 0.000 0.820 83 L CB -0.249 41.876 42.059 0.110 0.000 0.944 83 L HN 0.122 nan 8.230 nan 0.000 0.452 84 S N -1.531 114.185 115.700 0.027 0.000 2.428 84 S HA -0.123 4.347 4.470 0.000 0.000 0.230 84 S C 1.430 176.025 174.600 -0.009 0.000 1.014 84 S CA 0.734 58.915 58.200 -0.031 0.000 0.957 84 S CB -0.185 62.938 63.200 -0.129 0.000 0.784 84 S HN 0.293 nan 8.310 nan 0.000 0.499 85 D N 1.897 122.299 120.400 0.004 0.000 2.077 85 D HA 0.005 4.645 4.640 0.000 0.000 0.196 85 D C 1.933 178.248 176.300 0.026 0.000 0.986 85 D CA 0.912 54.914 54.000 0.002 0.000 0.829 85 D CB -0.555 40.246 40.800 0.002 0.000 0.983 85 D HN 0.276 nan 8.370 nan 0.000 0.453 86 L N 0.080 121.328 121.223 0.041 0.000 1.990 86 L HA -0.270 4.070 4.340 0.000 0.000 0.213 86 L C 2.072 178.916 176.870 -0.044 0.000 1.072 86 L CA 1.794 56.629 54.840 -0.008 0.000 0.755 86 L CB -0.232 41.816 42.059 -0.018 0.000 0.889 86 L HN 0.208 nan 8.230 nan 0.000 0.432 87 H N -1.296 117.808 119.070 0.055 0.000 2.502 87 H HA 0.062 4.618 4.556 0.000 0.000 0.283 87 H C 1.767 177.162 175.328 0.111 0.000 1.015 87 H CA 0.985 57.098 56.048 0.108 0.000 1.298 87 H CB 0.116 30.002 29.762 0.207 0.000 1.411 87 H HN 0.461 nan 8.280 nan 0.000 0.556 88 A N 0.254 123.154 122.820 0.134 0.000 1.941 88 A HA -0.026 4.294 4.320 0.000 0.000 0.214 88 A C 2.024 179.697 177.584 0.148 0.000 1.368 88 A CA 0.278 52.371 52.037 0.093 0.000 0.651 88 A CB -0.049 18.828 19.000 -0.205 0.000 1.064 88 A HN 0.157 nan 8.150 nan 0.000 0.492 89 Q N -0.011 119.835 119.800 0.077 0.000 2.084 89 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 89 Q C 1.969 178.004 176.000 0.058 0.000 0.978 89 Q CA 1.955 57.803 55.803 0.074 0.000 0.844 89 Q CB -0.315 28.445 28.738 0.036 0.000 0.898 89 Q HN 0.582 nan 8.270 nan 0.000 0.426 90 K N 0.885 121.307 120.400 0.036 0.000 2.019 90 K HA 0.014 4.334 4.320 0.000 0.000 0.209 90 K C 2.102 178.710 176.600 0.015 0.000 1.032 90 K CA 0.726 57.020 56.287 0.011 0.000 0.947 90 K CB -0.331 32.160 32.500 -0.016 0.000 0.757 90 K HN 0.060 nan 8.250 nan 0.000 0.444 91 L N 0.908 122.138 121.223 0.012 0.000 2.291 91 L HA 0.052 4.392 4.340 0.000 0.000 0.214 91 L C -0.041 176.910 176.870 0.135 0.000 1.120 91 L CA 0.154 55.019 54.840 0.041 0.000 0.799 91 L CB -0.372 41.689 42.059 0.003 0.000 0.925 91 L HN 0.276 nan 8.230 nan 0.000 0.446 92 R N -0.291 120.304 120.500 0.158 0.000 3.205 92 R HA -0.130 4.210 4.340 0.000 0.000 0.249 92 R C -0.663 175.812 176.300 0.292 0.000 0.937 92 R CA 0.167 56.392 56.100 0.208 0.000 0.641 92 R CB -2.899 27.477 30.300 0.128 0.000 1.114 92 R HN 0.093 nan 8.270 nan 0.000 0.451 93 V N 1.571 121.684 119.914 0.331 0.000 2.521 93 V HA 0.007 4.127 4.120 0.000 0.000 0.286 93 V C 1.317 177.606 176.094 0.324 0.000 1.034 93 V CA -0.311 62.172 62.300 0.305 0.000 1.045 93 V CB 1.181 33.098 31.823 0.157 0.000 0.974 93 V HN 0.249 nan 8.190 nan 0.000 0.480 94 D N 8.431 129.005 120.400 0.289 0.000 2.434 94 D HA 0.046 4.686 4.640 0.000 0.000 0.252 94 D C -1.000 175.422 176.300 0.203 0.000 1.185 94 D CA -1.549 52.577 54.000 0.210 0.000 0.886 94 D CB 1.723 42.639 40.800 0.193 0.000 1.148 94 D HN 0.313 nan 8.370 nan 0.000 0.483 95 P HA -0.188 nan 4.420 nan 0.000 0.220 95 P C 1.544 178.902 177.300 0.097 0.000 1.144 95 P CA 0.408 63.637 63.100 0.216 0.000 0.800 95 P CB 0.382 32.143 31.700 0.103 0.000 0.772 96 V N 0.403 120.297 119.914 -0.033 0.000 2.515 96 V HA -0.210 3.910 4.120 0.000 0.000 0.250 96 V C 1.900 177.589 176.094 -0.675 0.000 1.058 96 V CA 2.106 64.251 62.300 -0.257 0.000 1.064 96 V CB -1.374 30.342 31.823 -0.178 0.000 0.675 96 V HN 0.087 nan 8.190 nan 0.000 0.461 97 N N -0.646 117.763 118.700 -0.484 0.000 2.396 97 N HA -0.064 4.676 4.740 0.000 0.000 0.180 97 N C 1.479 176.655 175.510 -0.556 0.000 1.028 97 N CA 1.168 53.849 53.050 -0.615 0.000 0.893 97 N CB -0.226 38.090 38.487 -0.286 0.000 0.967 97 N HN 0.515 nan 8.380 nan 0.000 0.440 98 F N 1.320 121.067 119.950 -0.339 0.000 2.216 98 F HA -0.060 4.467 4.527 0.000 0.000 0.300 98 F C 2.085 177.739 175.800 -0.243 0.000 1.085 98 F CA 0.970 58.828 58.000 -0.236 0.000 1.326 98 F CB -0.017 38.864 39.000 -0.198 0.000 1.027 98 F HN -0.057 nan 8.300 nan 0.000 0.497 99 K N -0.031 120.227 120.400 -0.236 0.000 2.002 99 K HA -0.155 4.165 4.320 0.000 0.000 0.209 99 K C 1.964 178.472 176.600 -0.152 0.000 1.048 99 K CA 1.818 57.974 56.287 -0.219 0.000 0.930 99 K CB -0.583 31.715 32.500 -0.336 0.000 0.714 99 K HN 0.194 nan 8.250 nan 0.000 0.438 100 F N 1.040 120.818 119.950 -0.287 0.000 2.120 100 F HA -0.281 4.246 4.527 0.000 0.000 0.300 100 F C 2.383 178.117 175.800 -0.109 0.000 1.095 100 F CA 0.563 58.276 58.000 -0.479 0.000 1.249 100 F CB -0.376 38.165 39.000 -0.765 0.000 0.995 100 F HN 0.029 nan 8.300 nan 0.000 0.480 101 L N 0.351 121.612 121.223 0.062 0.000 2.056 101 L HA -0.079 4.261 4.340 0.000 0.000 0.207 101 L C 2.608 179.545 176.870 0.112 0.000 1.078 101 L CA 1.649 56.516 54.840 0.045 0.000 0.749 101 L CB -0.885 41.128 42.059 -0.076 0.000 0.901 101 L HN 0.157 nan 8.230 nan 0.000 0.433 102 G N -1.815 107.053 108.800 0.113 0.000 2.422 102 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 102 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 102 G C 1.334 176.394 174.900 0.266 0.000 1.146 102 G CA 1.011 46.217 45.100 0.177 0.000 0.769 102 G HN 0.527 nan 8.290 nan 0.000 0.547 103 H N 0.235 119.394 119.070 0.148 0.000 2.290 103 H HA -0.092 4.464 4.556 0.000 0.000 0.298 103 H C 2.525 177.943 175.328 0.150 0.000 1.087 103 H CA 1.796 57.943 56.048 0.164 0.000 1.291 103 H CB -0.713 29.175 29.762 0.211 0.000 1.369 103 H HN 0.256 nan 8.280 nan 0.000 0.492 104 C N -0.086 119.285 119.300 0.118 0.000 2.429 104 C HA -0.106 4.354 4.460 0.000 0.000 0.277 104 C C 2.732 177.711 174.990 -0.018 0.000 1.262 104 C CA 0.969 59.979 59.018 -0.012 0.000 1.733 104 C CB -1.618 26.171 27.740 0.081 0.000 2.010 104 C HN 0.654 nan 8.230 nan 0.000 0.483 105 F N 1.381 121.287 119.950 -0.074 0.000 2.091 105 F HA -0.200 4.327 4.527 0.000 0.000 0.299 105 F C 2.140 177.841 175.800 -0.164 0.000 1.103 105 F CA 1.644 59.586 58.000 -0.098 0.000 1.228 105 F CB -0.244 38.742 39.000 -0.024 0.000 0.984 105 F HN 0.124 nan 8.300 nan 0.000 0.477 106 L N -0.758 120.407 121.223 -0.096 0.000 2.083 106 L HA -0.230 4.110 4.340 0.000 0.000 0.209 106 L C 2.321 178.982 176.870 -0.349 0.000 1.083 106 L CA 0.735 55.422 54.840 -0.256 0.000 0.752 106 L CB -0.825 41.155 42.059 -0.132 0.000 0.899 106 L HN 0.035 nan 8.230 nan 0.000 0.433 107 V N -0.743 118.978 119.914 -0.322 0.000 2.343 107 V HA -0.245 3.875 4.120 0.000 0.000 0.247 107 V C 2.406 178.288 176.094 -0.353 0.000 1.051 107 V CA 1.496 63.608 62.300 -0.313 0.000 1.036 107 V CB -0.066 31.576 31.823 -0.302 0.000 0.654 107 V HN 0.188 nan 8.190 nan 0.000 0.451 108 V N -0.470 119.181 119.914 -0.437 0.000 2.295 108 V HA -0.222 3.898 4.120 0.000 0.000 0.246 108 V C 2.409 178.028 176.094 -0.791 0.000 1.049 108 V CA 1.988 63.916 62.300 -0.619 0.000 1.024 108 V CB -0.373 31.078 31.823 -0.619 0.000 0.648 108 V HN 0.401 nan 8.190 nan 0.000 0.447 109 V N 0.305 119.746 119.914 -0.789 0.000 2.332 109 V HA -0.281 3.839 4.120 0.000 0.000 0.248 109 V C 2.711 178.571 176.094 -0.390 0.000 1.055 109 V CA 2.034 63.927 62.300 -0.679 0.000 1.038 109 V CB -1.167 30.238 31.823 -0.697 0.000 0.651 109 V HN 0.570 nan 8.190 nan 0.000 0.450 110 A N -0.132 122.484 122.820 -0.340 0.000 1.908 110 A HA -0.203 4.117 4.320 0.000 0.000 0.218 110 A C 2.185 179.680 177.584 -0.147 0.000 1.181 110 A CA 2.060 53.968 52.037 -0.215 0.000 0.627 110 A CB -0.543 18.335 19.000 -0.204 0.000 0.818 110 A HN 0.520 nan 8.150 nan 0.000 0.445 111 I N -1.441 119.030 120.570 -0.165 0.000 2.315 111 I HA -0.236 3.934 4.170 0.000 0.000 0.248 111 I C 2.244 178.422 176.117 0.102 0.000 1.117 111 I CA 1.485 62.765 61.300 -0.033 0.000 1.404 111 I CB -0.494 37.504 38.000 -0.003 0.000 1.071 111 I HN 0.505 nan 8.210 nan 0.000 0.419 112 H N -1.539 117.404 119.070 -0.212 0.000 2.553 112 H HA 0.096 4.653 4.556 0.000 0.000 0.276 112 H C 0.215 175.444 175.328 -0.165 0.000 0.979 112 H CA 0.319 56.270 56.048 -0.161 0.000 1.268 112 H CB 0.532 30.195 29.762 -0.166 0.000 1.450 112 H HN 0.347 nan 8.280 nan 0.000 0.527 113 H N 0.018 119.027 119.070 -0.102 0.000 2.616 113 H HA 0.108 4.664 4.556 0.000 0.000 0.229 113 H C -1.851 173.415 175.328 -0.103 0.000 1.418 113 H CA -1.830 54.164 56.048 -0.089 0.000 1.248 113 H CB 0.635 30.343 29.762 -0.091 0.000 1.822 113 H HN 0.223 nan 8.280 nan 0.000 0.522 114 P HA -0.196 nan 4.420 nan 0.000 0.220 114 P C 1.218 178.505 177.300 -0.022 0.000 1.144 114 P CA 1.398 64.475 63.100 -0.038 0.000 0.800 114 P CB 0.467 32.139 31.700 -0.046 0.000 0.772 115 S N -0.647 115.048 115.700 -0.007 0.000 2.458 115 S HA 0.208 4.678 4.470 0.000 0.000 0.223 115 S C 2.180 176.788 174.600 0.013 0.000 1.019 115 S CA 0.495 58.695 58.200 0.000 0.000 0.937 115 S CB -0.887 62.312 63.200 -0.002 0.000 0.788 115 S HN 0.130 nan 8.310 nan 0.000 0.511 116 A N 0.822 123.661 122.820 0.031 0.000 2.067 116 A HA 0.382 4.702 4.320 0.000 0.000 0.217 116 A C 1.348 178.921 177.584 -0.018 0.000 1.156 116 A CA 0.392 52.442 52.037 0.022 0.000 0.683 116 A CB -0.356 18.672 19.000 0.047 0.000 0.808 116 A HN 0.463 nan 8.150 nan 0.000 0.455 117 L N 2.229 123.430 121.223 -0.036 0.000 2.923 117 L HA 0.229 4.569 4.340 0.000 0.000 0.231 117 L C 0.838 177.699 176.870 -0.015 0.000 1.300 117 L CA 0.098 54.902 54.840 -0.060 0.000 1.184 117 L CB -0.675 41.303 42.059 -0.134 0.000 1.511 117 L HN 0.335 nan 8.230 nan 0.000 0.448 118 T N -2.612 111.950 114.554 0.013 0.000 2.856 118 T HA 0.306 4.656 4.350 0.000 0.000 0.306 118 T C 1.595 176.340 174.700 0.075 0.000 1.062 118 T CA -0.011 62.110 62.100 0.035 0.000 1.083 118 T CB 1.137 70.023 68.868 0.030 0.000 0.984 118 T HN 0.406 nan 8.240 nan 0.000 0.542 119 A N 0.502 123.373 122.820 0.086 0.000 1.986 119 A HA -0.131 4.189 4.320 0.000 0.000 0.220 119 A C 2.330 179.975 177.584 0.101 0.000 1.171 119 A CA 2.014 54.121 52.037 0.117 0.000 0.640 119 A CB -1.082 17.958 19.000 0.068 0.000 0.811 119 A HN 1.023 nan 8.150 nan 0.000 0.451 120 E N -0.554 119.688 120.200 0.070 0.000 2.047 120 E HA -0.113 4.237 4.350 0.000 0.000 0.191 120 E C 1.975 178.623 176.600 0.079 0.000 0.987 120 E CA 1.307 57.742 56.400 0.058 0.000 0.799 120 E CB -0.113 29.612 29.700 0.041 0.000 0.752 120 E HN 0.364 nan 8.360 nan 0.000 0.449 121 V N 0.550 120.513 119.914 0.082 0.000 2.295 121 V HA -0.310 3.810 4.120 0.000 0.000 0.246 121 V C 2.233 178.415 176.094 0.147 0.000 1.049 121 V CA 2.343 64.694 62.300 0.086 0.000 1.024 121 V CB -0.798 31.055 31.823 0.050 0.000 0.648 121 V HN 0.469 nan 8.190 nan 0.000 0.447 122 H N 0.088 119.178 119.070 0.033 0.000 2.362 122 H HA -0.286 4.270 4.556 0.000 0.000 0.294 122 H C 2.200 177.568 175.328 0.066 0.000 1.113 122 H CA 1.637 57.713 56.048 0.045 0.000 1.253 122 H CB 0.097 29.879 29.762 0.033 0.000 1.363 122 H HN 0.458 nan 8.280 nan 0.000 0.494 123 A N -0.320 122.593 122.820 0.155 0.000 1.897 123 A HA -0.112 4.208 4.320 0.000 0.000 0.215 123 A C 2.568 180.222 177.584 0.117 0.000 1.181 123 A CA 1.391 53.471 52.037 0.072 0.000 0.620 123 A CB -0.497 18.515 19.000 0.020 0.000 0.821 123 A HN 0.466 nan 8.150 nan 0.000 0.443 124 S N -0.063 115.710 115.700 0.122 0.000 2.382 124 S HA -0.060 4.411 4.470 0.000 0.000 0.228 124 S C 1.814 176.528 174.600 0.190 0.000 1.027 124 S CA 1.174 59.450 58.200 0.126 0.000 0.991 124 S CB -0.377 62.879 63.200 0.093 0.000 0.823 124 S HN 0.493 nan 8.310 nan 0.000 0.469 125 L N 1.008 122.360 121.223 0.216 0.000 2.093 125 L HA -0.155 4.185 4.340 0.000 0.000 0.208 125 L C 2.344 179.413 176.870 0.332 0.000 1.085 125 L CA 1.532 56.551 54.840 0.299 0.000 0.755 125 L CB -0.475 41.741 42.059 0.261 0.000 0.904 125 L HN 0.314 nan 8.230 nan 0.000 0.435 126 D N -0.097 120.464 120.400 0.269 0.000 2.117 126 D HA -0.200 4.440 4.640 0.000 0.000 0.197 126 D C 2.119 178.514 176.300 0.158 0.000 0.987 126 D CA 1.242 55.371 54.000 0.216 0.000 0.829 126 D CB 0.232 41.138 40.800 0.176 0.000 0.961 126 D HN 0.137 nan 8.370 nan 0.000 0.460 127 K N -0.699 119.793 120.400 0.153 0.000 2.148 127 K HA -0.100 4.220 4.320 0.000 0.000 0.204 127 K C 1.956 178.635 176.600 0.133 0.000 1.050 127 K CA 0.535 56.889 56.287 0.111 0.000 0.942 127 K CB -0.247 32.313 32.500 0.101 0.000 0.724 127 K HN 0.217 nan 8.250 nan 0.000 0.446 128 F N 2.241 122.223 119.950 0.055 0.000 2.102 128 F HA -0.133 4.394 4.527 0.000 0.000 0.298 128 F C 1.781 177.594 175.800 0.021 0.000 1.105 128 F CA 1.288 59.312 58.000 0.041 0.000 1.239 128 F CB -0.277 38.773 39.000 0.085 0.000 0.991 128 F HN -0.151 nan 8.300 nan 0.000 0.474 129 L N -1.132 120.087 121.223 -0.007 0.000 2.056 129 L HA -0.256 4.085 4.340 0.000 0.000 0.207 129 L C 2.747 179.533 176.870 -0.139 0.000 1.078 129 L CA 1.188 55.960 54.840 -0.114 0.000 0.749 129 L CB -1.139 40.965 42.059 0.075 0.000 0.901 129 L HN 0.289 nan 8.230 nan 0.000 0.433 130 C N -0.164 119.094 119.300 -0.070 0.000 2.425 130 C HA -0.110 4.350 4.460 0.000 0.000 0.277 130 C C 3.125 178.021 174.990 -0.157 0.000 1.280 130 C CA 0.714 59.679 59.018 -0.089 0.000 1.744 130 C CB -0.734 26.981 27.740 -0.041 0.000 1.989 130 C HN 0.598 nan 8.230 nan 0.000 0.491 131 A N -0.387 122.329 122.820 -0.173 0.000 1.877 131 A HA -0.093 4.227 4.320 0.000 0.000 0.216 131 A C 2.286 179.693 177.584 -0.296 0.000 1.186 131 A CA 2.207 54.122 52.037 -0.203 0.000 0.620 131 A CB -0.844 18.053 19.000 -0.171 0.000 0.822 131 A HN 0.361 nan 8.150 nan 0.000 0.443 132 V N -0.033 119.627 119.914 -0.424 0.000 2.237 132 V HA -0.202 3.918 4.120 0.000 0.000 0.245 132 V C 2.872 178.728 176.094 -0.397 0.000 1.046 132 V CA 2.169 64.202 62.300 -0.446 0.000 1.007 132 V CB -1.519 29.961 31.823 -0.572 0.000 0.638 132 V HN 0.615 nan 8.190 nan 0.000 0.445 133 G N -1.045 107.528 108.800 -0.378 0.000 2.475 133 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 133 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 133 G C 1.657 176.174 174.900 -0.638 0.000 1.125 133 G CA 1.649 46.389 45.100 -0.600 0.000 0.755 133 G HN 0.475 nan 8.290 nan 0.000 0.565 134 T N 0.713 115.033 114.554 -0.389 0.000 2.595 134 T HA -0.145 4.205 4.350 0.000 0.000 0.264 134 T C 2.549 177.041 174.700 -0.347 0.000 1.058 134 T CA 1.471 63.385 62.100 -0.310 0.000 1.166 134 T CB -0.470 68.276 68.868 -0.204 0.000 0.863 134 T HN 0.041 nan 8.240 nan 0.000 0.415 135 V N 1.977 121.704 119.914 -0.311 0.000 2.324 135 V HA -0.141 3.980 4.120 0.000 0.000 0.250 135 V C 2.415 178.308 176.094 -0.336 0.000 1.060 135 V CA 1.287 63.418 62.300 -0.282 0.000 1.042 135 V CB -0.627 31.057 31.823 -0.232 0.000 0.650 135 V HN 0.431 nan 8.190 nan 0.000 0.450 136 L N 0.637 121.599 121.223 -0.435 0.000 2.549 136 L HA -0.057 4.283 4.340 0.000 0.000 0.229 136 L C 2.146 178.746 176.870 -0.449 0.000 1.158 136 L CA 2.382 56.959 54.840 -0.437 0.000 0.842 136 L CB -1.509 40.228 42.059 -0.537 0.000 0.952 136 L HN 0.747 nan 8.230 nan 0.000 0.452 137 T N -6.425 107.791 114.554 -0.563 0.000 2.966 137 T HA 0.197 4.547 4.350 0.000 0.000 0.254 137 T C 1.820 175.953 174.700 -0.945 0.000 0.961 137 T CA 0.476 62.224 62.100 -0.587 0.000 0.915 137 T CB 0.133 68.834 68.868 -0.280 0.000 1.186 137 T HN 0.037 nan 8.240 nan 0.000 0.505 138 A N 2.259 124.745 122.820 -0.556 0.000 2.171 138 A HA -0.248 4.072 4.320 0.000 0.000 0.223 138 A C 2.141 179.473 177.584 -0.419 0.000 1.166 138 A CA 2.343 54.141 52.037 -0.398 0.000 0.668 138 A CB -0.972 17.871 19.000 -0.263 0.000 0.807 138 A HN 0.474 nan 8.150 nan 0.000 0.475 139 K N -0.162 119.900 120.400 -0.563 0.000 2.207 139 K HA -0.216 4.104 4.320 0.000 0.000 0.208 139 K C 0.963 177.450 176.600 -0.189 0.000 1.046 139 K CA 2.052 58.129 56.287 -0.349 0.000 0.929 139 K CB -0.812 31.489 32.500 -0.332 0.000 0.720 139 K HN 0.762 nan 8.250 nan 0.000 0.463 140 Y N -0.713 119.560 120.300 -0.045 0.000 2.488 140 Y HA 0.184 4.734 4.550 0.000 0.000 0.319 140 Y C 0.676 176.550 175.900 -0.043 0.000 1.212 140 Y CA -0.812 57.265 58.100 -0.039 0.000 1.273 140 Y CB 0.136 38.573 38.460 -0.037 0.000 1.074 140 Y HN -0.138 nan 8.280 nan 0.000 0.503 141 R N 0.000 120.505 120.500 0.008 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 141 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535