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 3dui_1_B DATA FIRST_RESID 3 DATA SEQUENCE QGPVCTNLGL KPGQRLTVKG IIAPNAKSFV MNLGKDSTHL GLHFNPRFDA DATA SEQUENCE HGDVNLIVCN SKKMEEWGTE QRETVFPFQK GAPIEITFSI NPSDLTVHLP DATA SEQUENCE GHQFSFPNRL GLSVFDYFDT HGDFTLRSVS WE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.038 176.000 0.063 0.000 1.003 3 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 G N 0.487 109.329 108.800 0.069 0.000 2.506 4 G HA2 0.607 4.565 3.960 -0.003 0.000 0.292 4 G HA3 0.607 4.565 3.960 -0.003 0.000 0.292 4 G C -3.083 171.854 174.900 0.062 0.000 1.425 4 G CA -0.827 44.331 45.100 0.096 0.000 0.788 4 G HN -0.129 nan 8.290 nan 0.000 0.490 5 P HA 0.370 nan 4.420 nan 0.000 0.264 5 P C -0.637 176.652 177.300 -0.018 0.000 1.183 5 P CA -0.102 63.026 63.100 0.046 0.000 0.763 5 P CB 1.105 32.865 31.700 0.100 0.000 0.807 6 V N 3.835 123.737 119.914 -0.021 0.000 2.567 6 V HA 0.217 4.335 4.120 -0.003 0.000 0.298 6 V C -0.561 175.481 176.094 -0.087 0.000 1.047 6 V CA -0.362 61.875 62.300 -0.105 0.000 0.880 6 V CB 1.802 33.609 31.823 -0.026 0.000 1.009 6 V HN 0.632 nan 8.190 nan 0.000 0.429 7 C N 4.041 123.241 119.300 -0.166 0.000 2.298 7 C HA 0.792 5.251 4.460 -0.003 0.000 0.323 7 C C 0.800 175.691 174.990 -0.164 0.000 1.284 7 C CA -0.548 58.423 59.018 -0.078 0.000 1.577 7 C CB 1.074 28.830 27.740 0.027 0.000 2.249 7 C HN 0.960 nan 8.230 nan 0.000 0.497 8 T N -0.265 114.276 114.554 -0.022 0.000 2.945 8 T HA 0.482 4.830 4.350 -0.003 0.000 0.286 8 T C -0.036 174.696 174.700 0.054 0.000 1.025 8 T CA -0.579 61.567 62.100 0.076 0.000 1.039 8 T CB 0.474 69.432 68.868 0.150 0.000 1.068 8 T HN 0.706 nan 8.240 nan 0.000 0.497 9 N N 0.308 119.050 118.700 0.071 0.000 2.686 9 N HA -0.143 4.595 4.740 -0.003 0.000 0.261 9 N C 0.710 176.217 175.510 -0.006 0.000 1.001 9 N CA 0.397 53.468 53.050 0.035 0.000 0.764 9 N CB -1.273 37.241 38.487 0.045 0.000 0.898 9 N HN 0.592 nan 8.380 nan 0.000 0.544 10 L N -0.646 120.523 121.223 -0.090 0.000 2.083 10 L HA -0.057 4.281 4.340 -0.003 0.000 0.209 10 L C 1.909 178.676 176.870 -0.172 0.000 1.083 10 L CA 1.249 55.944 54.840 -0.243 0.000 0.752 10 L CB -0.374 41.317 42.059 -0.612 0.000 0.899 10 L HN 0.683 nan 8.230 nan 0.000 0.433 11 G N 0.024 108.747 108.800 -0.128 0.000 2.171 11 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.238 11 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.238 11 G C 0.168 175.039 174.900 -0.048 0.000 1.039 11 G CA -0.465 44.612 45.100 -0.038 0.000 0.759 11 G HN 0.060 nan 8.290 nan 0.000 0.501 12 L N -0.487 120.625 121.223 -0.184 0.000 2.483 12 L HA 0.292 4.630 4.340 -0.003 0.000 0.275 12 L C 1.118 177.983 176.870 -0.008 0.000 1.220 12 L CA 0.913 55.676 54.840 -0.128 0.000 0.833 12 L CB 0.432 42.389 42.059 -0.170 0.000 1.102 12 L HN 0.275 nan 8.230 nan 0.000 0.490 13 K N 2.106 122.535 120.400 0.050 0.000 2.166 13 K HA 0.424 4.742 4.320 -0.003 0.000 0.245 13 K C -2.330 174.279 176.600 0.016 0.000 0.967 13 K CA -1.739 54.570 56.287 0.037 0.000 0.863 13 K CB 0.920 33.458 32.500 0.063 0.000 1.107 13 K HN 0.323 nan 8.250 nan 0.000 0.436 14 P HA -0.054 nan 4.420 nan 0.000 0.265 14 P C 0.459 177.763 177.300 0.005 0.000 1.193 14 P CA 1.009 64.100 63.100 -0.015 0.000 0.765 14 P CB 0.468 32.159 31.700 -0.015 0.000 0.823 15 G N 1.529 110.329 108.800 -0.000 0.000 2.225 15 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 15 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 15 G C 0.122 175.054 174.900 0.052 0.000 0.988 15 G CA -0.325 44.788 45.100 0.022 0.000 0.625 15 G HN 0.571 nan 8.290 nan 0.000 0.527 16 Q N 0.914 120.756 119.800 0.071 0.000 2.288 16 Q HA 0.502 4.840 4.340 -0.003 0.000 0.254 16 Q C 0.256 176.355 176.000 0.165 0.000 0.932 16 Q CA -0.380 55.502 55.803 0.130 0.000 0.902 16 Q CB 0.686 29.532 28.738 0.181 0.000 1.203 16 Q HN 0.386 nan 8.270 nan 0.000 0.415 17 R N 2.150 122.767 120.500 0.195 0.000 2.460 17 R HA 0.399 4.737 4.340 -0.003 0.000 0.303 17 R C -0.825 175.641 176.300 0.278 0.000 0.968 17 R CA -1.072 55.173 56.100 0.241 0.000 0.889 17 R CB 0.649 31.052 30.300 0.171 0.000 1.123 17 R HN 0.423 nan 8.270 nan 0.000 0.455 18 L N 1.800 123.208 121.223 0.309 0.000 2.261 18 L HA 0.269 4.607 4.340 -0.003 0.000 0.289 18 L C -0.534 176.453 176.870 0.194 0.000 1.059 18 L CA 0.325 55.298 54.840 0.222 0.000 0.816 18 L CB 1.328 43.413 42.059 0.042 0.000 1.191 18 L HN 0.563 nan 8.230 nan 0.000 0.431 19 T N 4.466 119.110 114.554 0.150 0.000 2.795 19 T HA 0.572 4.920 4.350 -0.003 0.000 0.282 19 T C -0.537 174.195 174.700 0.053 0.000 0.980 19 T CA -0.337 61.820 62.100 0.096 0.000 1.012 19 T CB 1.266 70.175 68.868 0.069 0.000 0.936 19 T HN 0.302 nan 8.240 nan 0.000 0.457 20 V N 4.705 124.659 119.914 0.066 0.000 2.540 20 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 20 V C -0.272 175.914 176.094 0.153 0.000 1.035 20 V CA -0.869 61.464 62.300 0.055 0.000 0.873 20 V CB 1.878 33.723 31.823 0.037 0.000 0.992 20 V HN 0.758 nan 8.190 nan 0.000 0.428 21 K N 2.672 123.181 120.400 0.180 0.000 2.318 21 K HA 0.910 5.228 4.320 -0.003 0.000 0.249 21 K C -0.027 176.731 176.600 0.263 0.000 0.942 21 K CA -0.614 55.794 56.287 0.202 0.000 0.808 21 K CB 2.596 35.157 32.500 0.101 0.000 1.189 21 K HN 0.939 nan 8.250 nan 0.000 0.428 22 G N 1.079 110.026 108.800 0.246 0.000 2.428 22 G HA2 0.489 4.447 3.960 -0.003 0.000 0.304 22 G HA3 0.489 4.447 3.960 -0.003 0.000 0.304 22 G C -1.944 172.895 174.900 -0.101 0.000 1.303 22 G CA -0.786 44.228 45.100 -0.143 0.000 0.825 22 G HN 0.337 nan 8.290 nan 0.000 0.484 23 I N 0.294 120.626 120.570 -0.397 0.000 2.509 23 I HA 0.476 4.644 4.170 -0.003 0.000 0.293 23 I C 0.007 176.030 176.117 -0.156 0.000 1.020 23 I CA -0.650 60.557 61.300 -0.155 0.000 1.088 23 I CB 2.069 39.988 38.000 -0.135 0.000 1.267 23 I HN 0.385 nan 8.210 nan 0.000 0.430 24 I N 4.603 125.176 120.570 0.005 0.000 2.441 24 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 24 I C 0.927 177.022 176.117 -0.037 0.000 1.049 24 I CA -0.415 60.883 61.300 -0.004 0.000 1.381 24 I CB 1.026 39.084 38.000 0.097 0.000 1.409 24 I HN 0.757 nan 8.210 nan 0.000 0.523 25 A N 8.224 131.016 122.820 -0.047 0.000 2.547 25 A HA 0.140 4.458 4.320 -0.003 0.000 0.233 25 A C -1.579 175.960 177.584 -0.073 0.000 1.067 25 A CA -0.667 51.339 52.037 -0.052 0.000 0.763 25 A CB -0.384 18.601 19.000 -0.025 0.000 1.007 25 A HN 0.591 nan 8.150 nan 0.000 0.506 26 P HA -0.104 nan 4.420 nan 0.000 0.215 26 P C 0.545 177.788 177.300 -0.096 0.000 1.157 26 P CA 1.714 64.776 63.100 -0.064 0.000 0.874 26 P CB 0.079 31.754 31.700 -0.041 0.000 0.790 27 N N -1.274 117.376 118.700 -0.084 0.000 2.610 27 N HA 0.359 5.098 4.740 -0.003 0.000 0.309 27 N C -0.824 174.624 175.510 -0.103 0.000 1.536 27 N CA -0.327 52.667 53.050 -0.093 0.000 0.954 27 N CB -0.215 38.245 38.487 -0.045 0.000 1.310 27 N HN -0.053 nan 8.380 nan 0.000 0.502 28 A N 0.476 123.183 122.820 -0.188 0.000 2.511 28 A HA 0.112 4.430 4.320 -0.003 0.000 0.242 28 A C 1.077 178.641 177.584 -0.033 0.000 1.069 28 A CA 0.340 52.310 52.037 -0.112 0.000 0.763 28 A CB 0.453 19.367 19.000 -0.144 0.000 1.001 28 A HN 0.266 nan 8.150 nan 0.000 0.498 29 K N 0.512 121.014 120.400 0.169 0.000 2.313 29 K HA 0.168 4.486 4.320 -0.003 0.000 0.197 29 K C 0.357 177.171 176.600 0.358 0.000 1.061 29 K CA 1.250 57.675 56.287 0.231 0.000 0.980 29 K CB 0.116 32.702 32.500 0.143 0.000 0.888 29 K HN 1.159 nan 8.250 nan 0.000 0.502 30 S N -0.494 115.430 115.700 0.374 0.000 2.710 30 S HA 0.510 4.979 4.470 -0.003 0.000 0.274 30 S C -1.349 173.425 174.600 0.290 0.000 1.029 30 S CA -1.209 57.152 58.200 0.267 0.000 0.864 30 S CB 0.211 63.443 63.200 0.053 0.000 1.103 30 S HN 0.136 nan 8.310 nan 0.000 0.460 31 F N -0.646 119.275 119.950 -0.048 0.000 2.686 31 F HA 0.908 5.434 4.527 -0.002 0.000 0.311 31 F C -0.964 174.646 175.800 -0.316 0.000 1.128 31 F CA -0.742 57.179 58.000 -0.133 0.000 0.946 31 F CB 1.149 40.124 39.000 -0.041 0.000 1.336 31 F HN 1.059 nan 8.300 nan 0.000 0.457 32 V N 1.715 121.437 119.914 -0.320 0.000 2.876 32 V HA 0.794 4.913 4.120 -0.003 0.000 0.312 32 V C -1.560 174.332 176.094 -0.335 0.000 1.085 32 V CA -1.046 60.953 62.300 -0.501 0.000 0.945 32 V CB 2.267 33.706 31.823 -0.641 0.000 1.017 32 V HN 0.966 nan 8.190 nan 0.000 0.428 33 M N 5.046 124.474 119.600 -0.287 0.000 2.204 33 M HA 0.562 5.040 4.480 -0.003 0.000 0.293 33 M C -1.198 174.926 176.300 -0.294 0.000 0.994 33 M CA -0.484 54.669 55.300 -0.246 0.000 0.925 33 M CB 2.067 34.681 32.600 0.023 0.000 1.577 33 M HN 0.689 nan 8.290 nan 0.000 0.439 34 N N 3.970 122.470 118.700 -0.334 0.000 2.408 34 N HA 0.576 5.314 4.740 -0.003 0.000 0.280 34 N C -1.479 173.965 175.510 -0.110 0.000 1.002 34 N CA -0.404 52.573 53.050 -0.122 0.000 0.907 34 N CB 2.106 40.648 38.487 0.092 0.000 1.161 34 N HN 0.484 nan 8.380 nan 0.000 0.488 35 L N 1.138 122.313 121.223 -0.079 0.000 2.346 35 L HA 0.809 5.147 4.340 -0.003 0.000 0.274 35 L C 0.951 177.937 176.870 0.193 0.000 1.007 35 L CA -0.403 54.385 54.840 -0.087 0.000 0.818 35 L CB 1.235 42.931 42.059 -0.606 0.000 1.284 35 L HN 0.719 nan 8.230 nan 0.000 0.424 36 G N 2.171 111.178 108.800 0.346 0.000 2.392 36 G HA2 0.156 4.115 3.960 -0.003 0.000 0.260 36 G HA3 0.156 4.115 3.960 -0.003 0.000 0.260 36 G C -0.238 174.838 174.900 0.293 0.000 1.226 36 G CA -0.081 45.218 45.100 0.332 0.000 0.913 36 G HN 0.431 nan 8.290 nan 0.000 0.483 37 K N -0.036 120.471 120.400 0.177 0.000 2.276 37 K HA 0.332 4.650 4.320 -0.003 0.000 0.198 37 K C 0.092 176.746 176.600 0.089 0.000 1.052 37 K CA 1.650 58.000 56.287 0.105 0.000 0.984 37 K CB 0.196 32.700 32.500 0.007 0.000 0.836 37 K HN 0.799 nan 8.250 nan 0.000 0.490 38 D N -3.267 117.121 120.400 -0.019 0.000 2.725 38 D HA 0.043 4.681 4.640 -0.003 0.000 0.292 38 D C 0.278 176.112 176.300 -0.776 0.000 1.288 38 D CA -0.085 53.764 54.000 -0.251 0.000 0.784 38 D CB 0.395 41.147 40.800 -0.081 0.000 1.308 38 D HN -0.127 nan 8.370 nan 0.000 0.429 39 S N -1.055 113.996 115.700 -1.082 0.000 2.440 39 S HA -0.208 4.260 4.470 -0.003 0.000 0.240 39 S C 1.430 175.764 174.600 -0.445 0.000 1.014 39 S CA 1.695 59.337 58.200 -0.930 0.000 0.980 39 S CB -1.141 61.802 63.200 -0.429 0.000 0.775 39 S HN 0.876 nan 8.310 nan 0.000 0.499 40 T N -1.981 112.403 114.554 -0.283 0.000 3.176 40 T HA 0.293 4.641 4.350 -0.003 0.000 0.263 40 T C 0.038 174.429 174.700 -0.515 0.000 1.021 40 T CA -0.548 61.367 62.100 -0.308 0.000 0.905 40 T CB -0.316 68.415 68.868 -0.229 0.000 1.057 40 T HN 0.571 nan 8.240 nan 0.000 0.558 41 H N 1.137 120.089 119.070 -0.195 0.000 2.562 41 H HA 0.296 4.850 4.556 -0.003 0.000 0.230 41 H C -0.971 174.325 175.328 -0.054 0.000 1.415 41 H CA -0.520 55.466 56.048 -0.103 0.000 1.454 41 H CB 0.513 30.231 29.762 -0.073 0.000 1.716 41 H HN 0.289 nan 8.280 nan 0.000 0.538 42 L N 0.860 122.086 121.223 0.005 0.000 2.260 42 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 42 L C 1.562 178.534 176.870 0.169 0.000 1.057 42 L CA -0.216 54.679 54.840 0.092 0.000 0.811 42 L CB 1.423 43.530 42.059 0.081 0.000 1.184 42 L HN 0.537 nan 8.230 nan 0.000 0.429 43 G N 4.053 112.992 108.800 0.231 0.000 2.396 43 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.214 43 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.214 43 G C 0.138 175.220 174.900 0.303 0.000 1.166 43 G CA 0.385 45.659 45.100 0.291 0.000 0.793 43 G HN 0.354 nan 8.290 nan 0.000 0.533 44 L N -0.284 121.064 121.223 0.207 0.000 2.409 44 L HA 0.622 4.960 4.340 -0.003 0.000 0.272 44 L C -1.538 175.359 176.870 0.046 0.000 0.980 44 L CA -1.389 53.480 54.840 0.048 0.000 0.826 44 L CB 2.119 44.194 42.059 0.025 0.000 1.268 44 L HN 0.233 nan 8.230 nan 0.000 0.407 45 H N 4.679 123.718 119.070 -0.053 0.000 2.638 45 H HA 0.446 5.000 4.556 -0.003 0.000 0.303 45 H C -1.850 173.439 175.328 -0.065 0.000 1.034 45 H CA -0.375 55.679 56.048 0.009 0.000 1.225 45 H CB 0.824 30.674 29.762 0.146 0.000 1.394 45 H HN 0.537 nan 8.280 nan 0.000 0.477 46 F N 5.756 125.415 119.950 -0.484 0.000 2.332 46 F HA 0.305 4.830 4.527 -0.003 0.000 0.368 46 F C -0.669 174.786 175.800 -0.575 0.000 1.110 46 F CA -0.570 57.190 58.000 -0.399 0.000 1.087 46 F CB 0.487 39.386 39.000 -0.169 0.000 1.235 46 F HN 0.666 nan 8.300 nan 0.000 0.470 47 N N 7.765 125.960 118.700 -0.842 0.000 2.696 47 N HA 0.376 5.114 4.740 -0.003 0.000 0.246 47 N C -2.998 171.997 175.510 -0.857 0.000 1.057 47 N CA -1.852 50.715 53.050 -0.806 0.000 0.867 47 N CB 1.269 39.454 38.487 -0.504 0.000 1.141 47 N HN 0.190 nan 8.380 nan 0.000 0.517 48 P HA 0.199 nan 4.420 nan 0.000 0.281 48 P C -1.107 175.862 177.300 -0.552 0.000 1.252 48 P CA -0.007 62.580 63.100 -0.855 0.000 0.778 48 P CB 0.721 31.593 31.700 -1.380 0.000 0.895 49 R N 2.938 123.238 120.500 -0.333 0.000 2.409 49 R HA 0.361 4.699 4.340 -0.003 0.000 0.313 49 R C 0.225 176.302 176.300 -0.370 0.000 0.953 49 R CA -0.434 55.509 56.100 -0.262 0.000 0.849 49 R CB 0.735 30.897 30.300 -0.230 0.000 1.171 49 R HN 0.411 nan 8.270 nan 0.000 0.458 50 F N 0.491 120.408 119.950 -0.055 0.000 2.234 50 F HA 0.002 4.527 4.527 -0.003 0.000 0.296 50 F C 0.784 176.509 175.800 -0.125 0.000 1.089 50 F CA 0.900 58.848 58.000 -0.088 0.000 1.343 50 F CB 0.443 39.511 39.000 0.114 0.000 1.040 50 F HN 0.384 nan 8.300 nan 0.000 0.498 51 D N -0.245 120.229 120.400 0.123 0.000 2.300 51 D HA 0.502 5.141 4.640 -0.003 0.000 0.218 51 D C -1.327 175.014 176.300 0.068 0.000 1.326 51 D CA 0.058 54.092 54.000 0.055 0.000 0.942 51 D CB 0.633 41.476 40.800 0.072 0.000 1.495 51 D HN 0.143 nan 8.370 nan 0.000 0.545 52 A N 2.673 125.526 122.820 0.055 0.000 2.582 52 A HA 0.571 4.889 4.320 -0.003 0.000 0.297 52 A C -0.450 177.265 177.584 0.218 0.000 1.059 52 A CA -0.582 51.545 52.037 0.150 0.000 0.705 52 A CB 0.603 19.740 19.000 0.228 0.000 1.279 52 A HN 0.614 nan 8.150 nan 0.000 0.404 53 H N 0.413 119.454 119.070 -0.048 0.000 2.822 53 H HA -0.177 4.377 4.556 -0.003 0.000 0.295 53 H C 1.625 176.915 175.328 -0.064 0.000 1.151 53 H CA 2.456 58.469 56.048 -0.059 0.000 1.151 53 H CB -1.334 28.380 29.762 -0.079 0.000 1.343 53 H HN 2.607 nan 8.280 nan 0.000 0.382 54 G N -1.383 107.433 108.800 0.027 0.000 2.199 54 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 54 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 54 G C -0.053 174.831 174.900 -0.028 0.000 0.982 54 G CA 0.199 45.295 45.100 -0.007 0.000 0.632 54 G HN 0.560 nan 8.290 nan 0.000 0.529 55 D N 0.161 120.539 120.400 -0.036 0.000 2.193 55 D HA 0.579 5.217 4.640 -0.003 0.000 0.249 55 D C 0.048 176.274 176.300 -0.123 0.000 1.034 55 D CA -0.066 53.877 54.000 -0.094 0.000 0.902 55 D CB 2.271 42.992 40.800 -0.132 0.000 1.182 55 D HN 0.149 nan 8.370 nan 0.000 0.436 56 V N 2.587 122.400 119.914 -0.167 0.000 2.588 56 V HA 0.196 4.314 4.120 -0.003 0.000 0.304 56 V C 0.048 175.914 176.094 -0.380 0.000 1.042 56 V CA -1.078 61.099 62.300 -0.205 0.000 0.877 56 V CB 1.543 33.292 31.823 -0.123 0.000 0.996 56 V HN 0.555 nan 8.190 nan 0.000 0.425 57 N N 3.055 121.361 118.700 -0.658 0.000 2.678 57 N HA -0.198 4.540 4.740 -0.003 0.000 0.268 57 N C -0.856 173.984 175.510 -1.118 0.000 1.010 57 N CA 1.066 53.284 53.050 -1.387 0.000 0.784 57 N CB -0.825 37.225 38.487 -0.728 0.000 0.905 57 N HN 0.740 nan 8.380 nan 0.000 0.552 58 L N -3.118 117.568 121.223 -0.895 0.000 2.540 58 L HA 0.741 5.079 4.340 -0.003 0.000 0.256 58 L C -0.550 176.200 176.870 -0.200 0.000 1.001 58 L CA -1.056 53.592 54.840 -0.320 0.000 0.843 58 L CB 1.229 43.145 42.059 -0.239 0.000 1.436 58 L HN 0.012 nan 8.230 nan 0.000 0.410 59 I N 1.381 121.854 120.570 -0.163 0.000 2.377 59 I HA 0.598 4.766 4.170 -0.003 0.000 0.293 59 I C -0.672 175.241 176.117 -0.341 0.000 0.987 59 I CA -1.126 59.968 61.300 -0.344 0.000 1.185 59 I CB 1.920 39.614 38.000 -0.509 0.000 1.341 59 I HN 0.349 nan 8.210 nan 0.000 0.455 60 V N 5.640 125.321 119.914 -0.388 0.000 2.328 60 V HA 0.279 4.398 4.120 -0.003 0.000 0.278 60 V C -0.180 175.747 176.094 -0.278 0.000 1.021 60 V CA -0.331 61.797 62.300 -0.286 0.000 0.838 60 V CB 1.142 32.794 31.823 -0.286 0.000 0.999 60 V HN 0.840 nan 8.190 nan 0.000 0.447 61 C N 5.080 124.269 119.300 -0.185 0.000 2.435 61 C HA 0.798 5.257 4.460 -0.003 0.000 0.333 61 C C 0.298 175.220 174.990 -0.113 0.000 1.202 61 C CA -0.491 58.391 59.018 -0.228 0.000 1.830 61 C CB 1.356 28.902 27.740 -0.324 0.000 2.326 61 C HN 0.938 nan 8.230 nan 0.000 0.507 62 N N -0.215 118.396 118.700 -0.148 0.000 3.179 62 N HA 0.509 5.247 4.740 -0.003 0.000 0.250 62 N C -1.384 174.286 175.510 0.265 0.000 1.507 62 N CA -0.187 52.966 53.050 0.172 0.000 0.883 62 N CB 2.047 40.586 38.487 0.087 0.000 1.435 62 N HN 0.805 nan 8.380 nan 0.000 0.532 63 S N -0.267 115.681 115.700 0.415 0.000 2.568 63 S HA 0.732 5.200 4.470 -0.003 0.000 0.293 63 S C -0.904 173.856 174.600 0.266 0.000 1.089 63 S CA -0.737 57.674 58.200 0.350 0.000 0.945 63 S CB 2.522 65.938 63.200 0.359 0.000 1.077 63 S HN 0.562 nan 8.310 nan 0.000 0.485 64 K N 0.869 121.318 120.400 0.081 0.000 2.507 64 K HA 0.445 4.764 4.320 -0.003 0.000 0.251 64 K C -1.653 174.810 176.600 -0.228 0.000 0.943 64 K CA -0.462 55.712 56.287 -0.188 0.000 0.794 64 K CB 1.513 33.660 32.500 -0.587 0.000 1.188 64 K HN 0.751 nan 8.250 nan 0.000 0.428 65 K N 5.623 125.869 120.400 -0.256 0.000 2.397 65 K HA 0.261 4.579 4.320 -0.003 0.000 0.253 65 K C -0.228 176.166 176.600 -0.343 0.000 0.932 65 K CA -0.570 55.526 56.287 -0.318 0.000 0.795 65 K CB 0.924 33.322 32.500 -0.169 0.000 1.159 65 K HN 0.794 nan 8.250 nan 0.000 0.424 66 M N 2.052 121.386 119.600 -0.443 0.000 2.217 66 M HA -0.257 4.222 4.480 -0.003 0.000 0.187 66 M C -0.862 175.282 176.300 -0.260 0.000 0.642 66 M CA 1.318 56.435 55.300 -0.304 0.000 0.450 66 M CB -1.901 30.581 32.600 -0.198 0.000 1.039 66 M HN 0.840 nan 8.290 nan 0.000 0.916 67 E N -1.999 118.004 120.200 -0.328 0.000 3.547 67 E HA -0.230 4.119 4.350 -0.003 0.000 0.300 67 E C 0.026 176.400 176.600 -0.377 0.000 0.857 67 E CA 2.119 58.310 56.400 -0.348 0.000 1.039 67 E CB -1.278 28.287 29.700 -0.225 0.000 1.524 67 E HN 1.033 nan 8.360 nan 0.000 0.457 68 E N -0.098 119.899 120.200 -0.338 0.000 2.155 68 E HA 0.392 4.741 4.350 -0.003 0.000 0.264 68 E C -0.611 175.860 176.600 -0.215 0.000 0.886 68 E CA -0.986 55.273 56.400 -0.234 0.000 0.752 68 E CB 0.697 30.330 29.700 -0.111 0.000 1.133 68 E HN 0.144 nan 8.360 nan 0.000 0.414 69 W N 2.578 123.838 121.300 -0.066 0.000 2.148 69 W HA 0.291 4.949 4.660 -0.003 0.000 0.347 69 W C 1.216 177.716 176.519 -0.031 0.000 1.288 69 W CA 0.017 57.322 57.345 -0.067 0.000 1.252 69 W CB 0.754 30.161 29.460 -0.089 0.000 1.156 69 W HN 0.766 nan 8.180 nan 0.000 0.580 70 G N 0.350 109.338 108.800 0.314 0.000 2.574 70 G HA2 0.372 4.330 3.960 -0.003 0.000 0.248 70 G HA3 0.372 4.330 3.960 -0.003 0.000 0.248 70 G C -0.907 174.094 174.900 0.168 0.000 1.422 70 G CA -0.710 44.509 45.100 0.197 0.000 1.051 70 G HN 0.279 nan 8.290 nan 0.000 0.560 71 T N 0.931 115.564 114.554 0.131 0.000 2.749 71 T HA 0.292 4.640 4.350 -0.003 0.000 0.295 71 T C 0.232 175.001 174.700 0.114 0.000 0.936 71 T CA 0.029 62.183 62.100 0.090 0.000 1.060 71 T CB 1.102 70.002 68.868 0.053 0.000 0.904 71 T HN 0.460 nan 8.240 nan 0.000 0.500 72 E N 2.492 122.727 120.200 0.057 0.000 2.437 72 E HA 0.073 4.421 4.350 -0.003 0.000 0.263 72 E C -0.061 176.582 176.600 0.072 0.000 1.030 72 E CA 0.190 56.610 56.400 0.033 0.000 0.934 72 E CB 0.519 30.184 29.700 -0.059 0.000 0.943 72 E HN 0.516 nan 8.360 nan 0.000 0.444 73 Q N 3.027 122.888 119.800 0.102 0.000 2.263 73 Q HA 0.305 4.643 4.340 -0.003 0.000 0.266 73 Q C -1.353 174.669 176.000 0.038 0.000 1.002 73 Q CA -0.681 55.191 55.803 0.116 0.000 0.790 73 Q CB 1.152 30.055 28.738 0.275 0.000 1.272 73 Q HN 0.444 nan 8.270 nan 0.000 0.435 74 R N 1.848 122.345 120.500 -0.005 0.000 2.540 74 R HA 0.416 4.754 4.340 -0.003 0.000 0.287 74 R C -0.968 175.304 176.300 -0.046 0.000 0.980 74 R CA -0.770 55.295 56.100 -0.059 0.000 0.966 74 R CB 1.496 31.753 30.300 -0.072 0.000 1.106 74 R HN 0.464 nan 8.270 nan 0.000 0.480 75 E N 0.620 120.761 120.200 -0.098 0.000 2.216 75 E HA 0.126 4.475 4.350 -0.003 0.000 0.260 75 E C -0.151 176.406 176.600 -0.072 0.000 0.880 75 E CA -0.554 55.793 56.400 -0.088 0.000 0.765 75 E CB 1.443 31.004 29.700 -0.232 0.000 1.174 75 E HN 0.624 nan 8.360 nan 0.000 0.417 76 T N 0.310 114.853 114.554 -0.017 0.000 3.100 76 T HA 0.131 4.479 4.350 -0.003 0.000 0.253 76 T C 0.668 175.397 174.700 0.048 0.000 1.118 76 T CA -0.099 61.996 62.100 -0.008 0.000 1.058 76 T CB -0.024 68.838 68.868 -0.011 0.000 0.953 76 T HN 0.190 nan 8.240 nan 0.000 0.515 77 V N 2.641 122.602 119.914 0.078 0.000 2.415 77 V HA 0.339 4.457 4.120 -0.003 0.000 0.267 77 V C -0.557 175.579 176.094 0.070 0.000 1.042 77 V CA -0.471 61.890 62.300 0.101 0.000 1.000 77 V CB -0.342 31.607 31.823 0.211 0.000 1.015 77 V HN 0.486 nan 8.190 nan 0.000 0.478 78 F N 8.980 128.840 119.950 -0.149 0.000 2.451 78 F HA 0.513 5.038 4.527 -0.002 0.000 0.367 78 F C -1.245 174.403 175.800 -0.254 0.000 1.100 78 F CA -2.172 55.712 58.000 -0.193 0.000 1.171 78 F CB 1.724 40.643 39.000 -0.135 0.000 1.405 78 F HN 0.418 nan 8.300 nan 0.000 0.482 79 P HA 0.017 nan 4.420 nan 0.000 0.249 79 P C -0.416 176.497 177.300 -0.645 0.000 1.241 79 P CA 0.351 63.067 63.100 -0.641 0.000 0.781 79 P CB -0.259 30.975 31.700 -0.777 0.000 1.088 80 F N 0.632 120.239 119.950 -0.571 0.000 2.396 80 F HA 0.386 4.911 4.527 -0.003 0.000 0.343 80 F C 1.136 177.005 175.800 0.116 0.000 1.104 80 F CA -0.252 57.554 58.000 -0.323 0.000 1.161 80 F CB 0.814 39.440 39.000 -0.624 0.000 1.146 80 F HN -0.195 nan 8.300 nan 0.000 0.522 81 Q N 2.368 122.445 119.800 0.463 0.000 2.365 81 Q HA 0.354 4.693 4.340 -0.003 0.000 0.269 81 Q C -0.727 175.478 176.000 0.341 0.000 1.061 81 Q CA -1.205 54.852 55.803 0.423 0.000 0.816 81 Q CB 2.727 31.604 28.738 0.230 0.000 1.325 81 Q HN 0.542 nan 8.270 nan 0.000 0.446 82 K N 0.042 120.506 120.400 0.107 0.000 2.355 82 K HA 0.164 4.482 4.320 -0.003 0.000 0.270 82 K C 0.867 177.458 176.600 -0.015 0.000 1.003 82 K CA 0.726 56.932 56.287 -0.135 0.000 0.957 82 K CB 0.255 32.570 32.500 -0.309 0.000 0.939 82 K HN 0.947 nan 8.250 nan 0.000 0.482 83 G N 0.346 109.128 108.800 -0.030 0.000 2.186 83 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.266 83 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.266 83 G C 0.106 175.020 174.900 0.024 0.000 0.982 83 G CA 0.560 45.655 45.100 -0.010 0.000 0.670 83 G HN 0.820 nan 8.290 nan 0.000 0.533 84 A N 0.470 123.330 122.820 0.068 0.000 2.306 84 A HA 0.854 5.172 4.320 -0.003 0.000 0.330 84 A C -2.020 175.623 177.584 0.099 0.000 1.146 84 A CA -1.421 50.669 52.037 0.089 0.000 0.827 84 A CB 1.544 20.621 19.000 0.129 0.000 1.178 84 A HN 0.190 nan 8.150 nan 0.000 0.490 85 P HA 0.476 nan 4.420 nan 0.000 0.286 85 P C -0.813 176.570 177.300 0.138 0.000 1.269 85 P CA 0.107 63.260 63.100 0.089 0.000 0.787 85 P CB 0.875 32.608 31.700 0.053 0.000 0.920 86 I N -0.896 119.790 120.570 0.194 0.000 3.002 86 I HA 0.725 4.893 4.170 -0.003 0.000 0.310 86 I C -0.777 175.458 176.117 0.197 0.000 1.087 86 I CA -1.352 60.078 61.300 0.218 0.000 1.017 86 I CB 2.982 41.172 38.000 0.316 0.000 1.226 86 I HN 0.248 nan 8.210 nan 0.000 0.443 87 E N 4.379 124.672 120.200 0.155 0.000 2.274 87 E HA 0.615 4.963 4.350 -0.003 0.000 0.269 87 E C -1.945 174.699 176.600 0.073 0.000 0.891 87 E CA -0.619 55.849 56.400 0.113 0.000 0.784 87 E CB 2.143 31.891 29.700 0.080 0.000 1.225 87 E HN 0.717 nan 8.360 nan 0.000 0.412 88 I N 3.199 123.787 120.570 0.030 0.000 2.498 88 I HA 0.336 4.504 4.170 -0.003 0.000 0.290 88 I C -0.554 175.435 176.117 -0.213 0.000 1.032 88 I CA -0.862 60.350 61.300 -0.147 0.000 1.073 88 I CB 2.404 40.226 38.000 -0.298 0.000 1.251 88 I HN 0.432 nan 8.210 nan 0.000 0.426 89 T N 5.680 120.078 114.554 -0.260 0.000 2.779 89 T HA 0.574 4.922 4.350 -0.003 0.000 0.280 89 T C -0.611 173.923 174.700 -0.277 0.000 0.987 89 T CA -0.308 61.710 62.100 -0.136 0.000 0.966 89 T CB 0.601 69.456 68.868 -0.022 0.000 0.933 89 T HN 0.114 nan 8.240 nan 0.000 0.442 90 F N 1.474 121.422 119.950 -0.002 0.000 2.450 90 F HA 0.652 5.177 4.527 -0.003 0.000 0.332 90 F C 0.896 176.856 175.800 0.267 0.000 1.093 90 F CA -0.638 57.386 58.000 0.041 0.000 1.003 90 F CB 1.777 40.640 39.000 -0.229 0.000 1.151 90 F HN 0.417 nan 8.300 nan 0.000 0.474 91 S N 3.062 119.060 115.700 0.497 0.000 2.599 91 S HA 0.784 5.252 4.470 -0.003 0.000 0.287 91 S C -1.339 173.462 174.600 0.334 0.000 1.105 91 S CA -0.746 57.681 58.200 0.379 0.000 0.899 91 S CB 2.332 65.650 63.200 0.196 0.000 1.100 91 S HN 0.612 nan 8.310 nan 0.000 0.482 92 I N 2.038 122.655 120.570 0.079 0.000 2.841 92 I HA 0.557 4.725 4.170 -0.003 0.000 0.298 92 I C -2.175 173.906 176.117 -0.061 0.000 1.304 92 I CA -0.452 60.811 61.300 -0.061 0.000 1.019 92 I CB 1.805 39.518 38.000 -0.479 0.000 1.282 92 I HN 0.877 nan 8.210 nan 0.000 0.432 93 N N 6.111 124.797 118.700 -0.023 0.000 2.708 93 N HA 0.417 5.155 4.740 -0.003 0.000 0.257 93 N C -2.775 172.731 175.510 -0.007 0.000 1.373 93 N CA -1.401 51.639 53.050 -0.017 0.000 0.843 93 N CB 1.457 39.949 38.487 0.009 0.000 1.503 93 N HN 0.222 nan 8.380 nan 0.000 0.504 94 P HA -0.181 nan 4.420 nan 0.000 0.217 94 P C 1.111 178.418 177.300 0.011 0.000 1.151 94 P CA 1.541 64.640 63.100 -0.002 0.000 0.849 94 P CB 0.223 31.921 31.700 -0.003 0.000 0.787 95 S N 0.338 116.048 115.700 0.017 0.000 2.344 95 S HA -0.110 4.358 4.470 -0.003 0.000 0.217 95 S C 0.642 175.264 174.600 0.036 0.000 1.033 95 S CA 1.750 59.964 58.200 0.024 0.000 1.017 95 S CB -0.684 62.532 63.200 0.028 0.000 0.941 95 S HN 0.473 nan 8.310 nan 0.000 0.430 96 D N -2.010 118.426 120.400 0.059 0.000 2.804 96 D HA 0.321 4.960 4.640 -0.003 0.000 0.309 96 D C -1.432 174.960 176.300 0.153 0.000 1.311 96 D CA -0.764 53.295 54.000 0.098 0.000 0.765 96 D CB 0.137 40.989 40.800 0.088 0.000 1.293 96 D HN 0.071 nan 8.370 nan 0.000 0.434 97 L N -0.069 121.303 121.223 0.248 0.000 2.334 97 L HA 0.661 4.999 4.340 -0.003 0.000 0.277 97 L C -0.166 176.893 176.870 0.316 0.000 1.075 97 L CA -0.469 54.569 54.840 0.330 0.000 0.804 97 L CB 1.506 43.846 42.059 0.469 0.000 1.174 97 L HN 0.445 nan 8.230 nan 0.000 0.438 98 T N 1.798 116.526 114.554 0.290 0.000 2.856 98 T HA 0.555 4.903 4.350 -0.003 0.000 0.283 98 T C -0.350 174.457 174.700 0.180 0.000 1.008 98 T CA -0.456 61.779 62.100 0.225 0.000 0.997 98 T CB 2.410 71.377 68.868 0.164 0.000 0.992 98 T HN 0.233 nan 8.240 nan 0.000 0.454 99 V N 3.768 123.752 119.914 0.117 0.000 2.444 99 V HA 0.402 4.520 4.120 -0.003 0.000 0.294 99 V C -0.536 175.515 176.094 -0.072 0.000 1.022 99 V CA -0.801 61.440 62.300 -0.098 0.000 0.850 99 V CB 1.352 33.139 31.823 -0.059 0.000 0.992 99 V HN 0.835 nan 8.190 nan 0.000 0.426 100 H N 5.601 124.533 119.070 -0.229 0.000 2.529 100 H HA 0.741 5.295 4.556 -0.003 0.000 0.348 100 H C -1.582 173.647 175.328 -0.164 0.000 1.079 100 H CA -0.414 55.532 56.048 -0.170 0.000 1.198 100 H CB 1.922 31.611 29.762 -0.120 0.000 1.521 100 H HN 0.525 nan 8.280 nan 0.000 0.514 101 L N 5.144 126.109 121.223 -0.430 0.000 2.327 101 L HA 0.381 4.719 4.340 -0.003 0.000 0.258 101 L C -2.295 174.447 176.870 -0.214 0.000 1.024 101 L CA -2.296 52.438 54.840 -0.176 0.000 0.825 101 L CB 2.688 44.672 42.059 -0.125 0.000 1.386 101 L HN 0.529 nan 8.230 nan 0.000 0.417 102 P HA 0.106 nan 4.420 nan 0.000 0.260 102 P C 0.531 177.759 177.300 -0.120 0.000 1.207 102 P CA 0.834 63.922 63.100 -0.019 0.000 0.780 102 P CB 0.419 32.127 31.700 0.014 0.000 0.789 103 G N 1.896 110.563 108.800 -0.221 0.000 2.175 103 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.244 103 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.244 103 G C 0.086 174.488 174.900 -0.830 0.000 0.982 103 G CA -0.402 44.438 45.100 -0.435 0.000 0.641 103 G HN 0.638 nan 8.290 nan 0.000 0.527 104 H N -0.644 118.141 119.070 -0.476 0.000 2.961 104 H HA 0.666 5.220 4.556 -0.003 0.000 0.371 104 H C -0.765 174.028 175.328 -0.892 0.000 1.190 104 H CA -0.355 55.306 56.048 -0.644 0.000 1.138 104 H CB 1.943 31.293 29.762 -0.687 0.000 1.816 104 H HN 0.322 nan 8.280 nan 0.000 0.551 105 Q N 2.304 121.670 119.800 -0.724 0.000 2.269 105 Q HA 0.362 4.701 4.340 -0.003 0.000 0.263 105 Q C -1.765 173.942 176.000 -0.489 0.000 0.983 105 Q CA -0.481 55.002 55.803 -0.534 0.000 0.777 105 Q CB 1.222 29.839 28.738 -0.201 0.000 1.273 105 Q HN 0.307 nan 8.270 nan 0.000 0.440 106 F N 0.502 120.466 119.950 0.024 0.000 2.497 106 F HA 0.718 5.244 4.527 -0.003 0.000 0.331 106 F C 0.503 176.378 175.800 0.126 0.000 1.060 106 F CA -0.718 57.336 58.000 0.090 0.000 0.989 106 F CB 2.173 41.253 39.000 0.133 0.000 1.245 106 F HN 0.395 nan 8.300 nan 0.000 0.486 107 S N 0.621 116.553 115.700 0.387 0.000 2.595 107 S HA 0.782 5.250 4.470 -0.003 0.000 0.281 107 S C -2.036 172.806 174.600 0.403 0.000 1.117 107 S CA -0.440 57.947 58.200 0.311 0.000 0.873 107 S CB 1.065 64.387 63.200 0.203 0.000 1.108 107 S HN 0.454 nan 8.310 nan 0.000 0.477 108 F N 4.027 124.083 119.950 0.177 0.000 2.605 108 F HA 0.516 5.041 4.527 -0.003 0.000 0.320 108 F C -2.503 173.380 175.800 0.139 0.000 1.159 108 F CA -1.500 56.597 58.000 0.163 0.000 0.999 108 F CB 2.011 41.130 39.000 0.199 0.000 1.258 108 F HN 0.366 nan 8.300 nan 0.000 0.464 109 P HA -0.031 nan 4.420 nan 0.000 0.266 109 P C -0.662 176.614 177.300 -0.040 0.000 1.195 109 P CA 0.094 63.087 63.100 -0.178 0.000 0.768 109 P CB 0.674 32.209 31.700 -0.275 0.000 0.838 110 N N 2.870 121.597 118.700 0.045 0.000 3.245 110 N HA 0.036 4.774 4.740 -0.003 0.000 0.296 110 N C 1.231 176.781 175.510 0.066 0.000 1.254 110 N CA -0.129 52.980 53.050 0.099 0.000 1.190 110 N CB -0.483 38.047 38.487 0.072 0.000 1.460 110 N HN 0.233 nan 8.380 nan 0.000 0.538 111 R N 0.264 120.805 120.500 0.069 0.000 2.122 111 R HA -0.145 4.193 4.340 -0.003 0.000 0.236 111 R C 1.150 177.490 176.300 0.067 0.000 1.129 111 R CA 1.384 57.517 56.100 0.054 0.000 0.925 111 R CB -0.267 30.077 30.300 0.072 0.000 0.850 111 R HN 0.266 nan 8.270 nan 0.000 0.431 112 L N 0.172 121.454 121.223 0.099 0.000 2.549 112 L HA 0.031 4.369 4.340 -0.003 0.000 0.230 112 L C 1.336 178.242 176.870 0.061 0.000 1.162 112 L CA 1.582 56.476 54.840 0.090 0.000 0.834 112 L CB -0.840 41.294 42.059 0.124 0.000 0.947 112 L HN 0.614 nan 8.230 nan 0.000 0.452 113 G N -0.626 108.203 108.800 0.048 0.000 2.225 113 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.267 113 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.267 113 G C 0.456 175.359 174.900 0.005 0.000 1.024 113 G CA 0.225 45.338 45.100 0.022 0.000 0.784 113 G HN 0.325 nan 8.290 nan 0.000 0.507 114 L N 0.116 121.344 121.223 0.008 0.000 2.483 114 L HA 0.299 4.638 4.340 -0.003 0.000 0.275 114 L C 1.927 178.749 176.870 -0.081 0.000 1.220 114 L CA 0.528 55.349 54.840 -0.031 0.000 0.833 114 L CB 0.824 42.869 42.059 -0.024 0.000 1.102 114 L HN 0.389 nan 8.230 nan 0.000 0.490 115 S N 0.210 115.850 115.700 -0.100 0.000 2.527 115 S HA 0.231 4.699 4.470 -0.003 0.000 0.227 115 S C 0.244 174.737 174.600 -0.179 0.000 1.059 115 S CA 0.211 58.345 58.200 -0.111 0.000 0.919 115 S CB 0.348 63.506 63.200 -0.069 0.000 0.805 115 S HN 0.519 nan 8.310 nan 0.000 0.500 116 V N -2.382 117.405 119.914 -0.211 0.000 3.202 116 V HA 0.715 4.834 4.120 -0.003 0.000 0.306 116 V C -1.668 174.256 176.094 -0.283 0.000 1.283 116 V CA -1.750 60.387 62.300 -0.272 0.000 1.065 116 V CB 1.150 32.900 31.823 -0.123 0.000 1.079 116 V HN 0.223 nan 8.190 nan 0.000 0.448 117 F N 0.855 120.782 119.950 -0.038 0.000 2.405 117 F HA 0.566 5.091 4.527 -0.003 0.000 0.355 117 F C 0.980 176.715 175.800 -0.108 0.000 1.121 117 F CA -0.268 57.703 58.000 -0.048 0.000 1.112 117 F CB 1.553 40.514 39.000 -0.066 0.000 1.126 117 F HN 0.604 nan 8.300 nan 0.000 0.481 118 D N 1.836 122.321 120.400 0.142 0.000 2.479 118 D HA -0.024 4.615 4.640 -0.003 0.000 0.216 118 D C -0.806 175.555 176.300 0.101 0.000 1.110 118 D CA 0.492 54.518 54.000 0.044 0.000 0.841 118 D CB 0.779 41.606 40.800 0.045 0.000 1.040 118 D HN 0.405 nan 8.370 nan 0.000 0.505 119 Y N 0.641 120.966 120.300 0.043 0.000 2.462 119 Y HA 0.466 5.014 4.550 -0.002 0.000 0.346 119 Y C -1.917 174.035 175.900 0.087 0.000 0.976 119 Y CA -1.259 56.870 58.100 0.049 0.000 1.044 119 Y CB 1.508 39.995 38.460 0.045 0.000 1.230 119 Y HN -0.221 nan 8.280 nan 0.000 0.455 120 F N 6.346 125.850 119.950 -0.743 0.000 2.605 120 F HA 0.456 4.981 4.527 -0.003 0.000 0.320 120 F C -2.060 173.395 175.800 -0.574 0.000 1.159 120 F CA -0.510 57.178 58.000 -0.520 0.000 0.999 120 F CB 1.110 39.906 39.000 -0.341 0.000 1.258 120 F HN 0.646 nan 8.300 nan 0.000 0.464 121 D N 2.700 122.408 120.400 -1.154 0.000 2.552 121 D HA 0.690 5.329 4.640 -0.003 0.000 0.239 121 D C -1.398 174.401 176.300 -0.835 0.000 1.139 121 D CA -0.549 52.983 54.000 -0.781 0.000 0.914 121 D CB 2.369 43.005 40.800 -0.274 0.000 1.461 121 D HN 0.532 nan 8.370 nan 0.000 0.462 122 T N -0.787 113.538 114.554 -0.381 0.000 2.885 122 T HA 0.565 4.914 4.350 -0.003 0.000 0.322 122 T C -1.782 172.967 174.700 0.081 0.000 1.387 122 T CA -0.556 61.429 62.100 -0.191 0.000 1.041 122 T CB 0.841 69.672 68.868 -0.062 0.000 1.287 122 T HN 0.749 nan 8.240 nan 0.000 0.491 123 H N 0.316 119.431 119.070 0.076 0.000 2.918 123 H HA 0.704 5.258 4.556 -0.003 0.000 0.303 123 H C 0.179 175.612 175.328 0.176 0.000 1.380 123 H CA -0.320 55.795 56.048 0.111 0.000 1.134 123 H CB 1.097 30.906 29.762 0.078 0.000 1.842 123 H HN 1.437 nan 8.280 nan 0.000 0.533 124 G N 0.251 109.240 108.800 0.314 0.000 2.582 124 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.222 124 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.222 124 G C -0.956 174.089 174.900 0.240 0.000 1.311 124 G CA -0.062 45.197 45.100 0.266 0.000 0.915 124 G HN 0.685 nan 8.290 nan 0.000 0.528 125 D N 0.574 121.131 120.400 0.262 0.000 2.982 125 D HA 0.394 5.033 4.640 -0.003 0.000 0.238 125 D C -0.188 176.196 176.300 0.140 0.000 1.168 125 D CA 0.809 54.920 54.000 0.186 0.000 0.947 125 D CB -0.281 40.627 40.800 0.180 0.000 1.147 125 D HN 0.379 nan 8.370 nan 0.000 0.450 126 F N 0.111 120.008 119.950 -0.088 0.000 2.569 126 F HA 0.295 4.820 4.527 -0.002 0.000 0.312 126 F C -0.763 174.969 175.800 -0.112 0.000 1.109 126 F CA -0.706 57.138 58.000 -0.260 0.000 0.919 126 F CB 1.942 40.628 39.000 -0.523 0.000 1.211 126 F HN -0.359 nan 8.300 nan 0.000 0.446 127 T N 7.475 121.465 114.554 -0.940 0.000 2.801 127 T HA 0.360 4.708 4.350 -0.003 0.000 0.306 127 T C -0.627 173.470 174.700 -1.005 0.000 1.020 127 T CA -0.364 61.326 62.100 -0.683 0.000 0.948 127 T CB 0.592 69.235 68.868 -0.374 0.000 0.962 127 T HN 0.590 nan 8.240 nan 0.000 0.465 128 L N 3.926 124.799 121.223 -0.583 0.000 2.456 128 L HA 0.330 4.668 4.340 -0.003 0.000 0.272 128 L C 1.004 177.794 176.870 -0.133 0.000 1.189 128 L CA 0.691 55.405 54.840 -0.210 0.000 0.846 128 L CB 0.325 42.489 42.059 0.175 0.000 1.111 128 L HN 0.448 nan 8.230 nan 0.000 0.475 129 R N 1.917 122.387 120.500 -0.050 0.000 2.539 129 R HA 0.308 4.647 4.340 -0.003 0.000 0.342 129 R C -0.671 175.638 176.300 0.015 0.000 0.941 129 R CA 0.121 56.202 56.100 -0.032 0.000 1.146 129 R CB 0.188 30.450 30.300 -0.063 0.000 1.541 129 R HN 0.649 nan 8.270 nan 0.000 0.525 130 S N -0.178 115.554 115.700 0.054 0.000 2.604 130 S HA 0.398 4.867 4.470 -0.003 0.000 0.296 130 S C -1.817 172.811 174.600 0.047 0.000 1.097 130 S CA -0.450 57.776 58.200 0.045 0.000 0.883 130 S CB 1.360 64.576 63.200 0.027 0.000 1.081 130 S HN -0.148 nan 8.310 nan 0.000 0.448 131 V N 4.249 124.192 119.914 0.048 0.000 2.524 131 V HA 0.843 4.962 4.120 -0.003 0.000 0.297 131 V C -0.309 175.877 176.094 0.153 0.000 1.035 131 V CA -0.339 62.002 62.300 0.068 0.000 0.867 131 V CB 1.424 33.293 31.823 0.077 0.000 1.004 131 V HN 1.052 nan 8.190 nan 0.000 0.426 132 S N 3.387 119.191 115.700 0.174 0.000 2.588 132 S HA 0.934 5.403 4.470 -0.003 0.000 0.275 132 S C -1.479 173.294 174.600 0.289 0.000 1.130 132 S CA -0.858 57.343 58.200 0.001 0.000 0.855 132 S CB 2.316 65.450 63.200 -0.110 0.000 1.116 132 S HN 1.067 nan 8.310 nan 0.000 0.472 133 W N 0.391 121.690 121.300 -0.002 0.000 3.167 133 W HA 0.883 5.543 4.660 0.000 0.000 0.324 133 W C -0.899 175.632 176.519 0.021 0.000 1.230 133 W CA -0.695 56.662 57.345 0.020 0.000 1.184 133 W CB 0.673 30.155 29.460 0.037 0.000 1.414 133 W HN 1.122 nan 8.180 nan 0.000 0.551 134 E N 0.000 120.342 120.200 0.236 0.000 2.725 134 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 134 E CA 0.000 56.475 56.400 0.126 0.000 0.976 134 E CB 0.000 29.720 29.700 0.034 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440