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 2bv8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 1.799 123.027 121.223 0.008 0.000 2.381 2 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 2 L C -1.107 175.781 176.870 0.029 0.000 0.997 2 L CA -0.840 54.012 54.840 0.020 0.000 0.818 2 L CB 2.102 44.171 42.059 0.016 0.000 1.310 2 L HN 0.860 nan 8.230 nan 0.000 0.416 3 D N 1.223 121.661 120.400 0.062 0.000 2.487 3 D HA 0.433 5.073 4.640 -0.000 0.000 0.262 3 D C 0.841 177.173 176.300 0.054 0.000 1.130 3 D CA -0.357 53.693 54.000 0.084 0.000 1.038 3 D CB 1.152 42.052 40.800 0.168 0.000 1.142 3 D HN 0.467 nan 8.370 nan 0.000 0.575 4 A N -0.629 122.173 122.820 -0.029 0.000 1.940 4 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 4 A C 1.986 179.427 177.584 -0.239 0.000 1.176 4 A CA 1.217 53.136 52.037 -0.197 0.000 0.631 4 A CB -1.143 17.630 19.000 -0.378 0.000 0.814 4 A HN 0.524 nan 8.150 nan 0.000 0.446 5 F N 0.218 120.177 119.950 0.016 0.000 2.075 5 F HA -0.086 4.441 4.527 0.000 0.000 0.297 5 F C 2.852 178.656 175.800 0.007 0.000 1.113 5 F CA 1.113 59.120 58.000 0.012 0.000 1.218 5 F CB -0.849 38.157 39.000 0.010 0.000 0.984 5 F HN 0.236 nan 8.300 nan 0.000 0.472 6 A N -0.068 122.872 122.820 0.200 0.000 1.978 6 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 6 A C 2.249 179.865 177.584 0.053 0.000 1.170 6 A CA 1.910 54.009 52.037 0.103 0.000 0.636 6 A CB -0.828 18.219 19.000 0.080 0.000 0.810 6 A HN 0.394 nan 8.150 nan 0.000 0.448 7 K N -0.237 120.183 120.400 0.034 0.000 2.057 7 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 7 K C 1.789 178.394 176.600 0.008 0.000 1.049 7 K CA 1.670 57.964 56.287 0.010 0.000 0.931 7 K CB -0.267 32.229 32.500 -0.006 0.000 0.714 7 K HN 0.239 nan 8.250 nan 0.000 0.440 8 V N 0.803 120.722 119.914 0.007 0.000 2.343 8 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 8 V C 2.334 178.442 176.094 0.023 0.000 1.051 8 V CA 1.411 63.717 62.300 0.011 0.000 1.036 8 V CB -0.088 31.740 31.823 0.009 0.000 0.654 8 V HN 0.171 nan 8.190 nan 0.000 0.451 9 V N 0.183 120.120 119.914 0.037 0.000 2.358 9 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 9 V C 2.690 178.787 176.094 0.004 0.000 1.047 9 V CA 1.983 64.297 62.300 0.024 0.000 1.035 9 V CB -0.943 30.901 31.823 0.035 0.000 0.658 9 V HN 0.561 nan 8.190 nan 0.000 0.452 10 A N -0.984 121.841 122.820 0.007 0.000 1.933 10 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 10 A C 2.146 179.727 177.584 -0.005 0.000 1.175 10 A CA 1.965 54.001 52.037 -0.002 0.000 0.628 10 A CB -0.438 18.563 19.000 0.001 0.000 0.814 10 A HN 0.639 nan 8.150 nan 0.000 0.444 11 Q N -0.724 119.075 119.800 -0.001 0.000 2.079 11 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 11 Q C 2.459 178.457 176.000 -0.003 0.000 0.974 11 Q CA 1.299 57.101 55.803 -0.001 0.000 0.840 11 Q CB -0.380 28.359 28.738 0.002 0.000 0.898 11 Q HN 0.681 nan 8.270 nan 0.000 0.430 12 A N 1.245 124.064 122.820 -0.003 0.000 1.902 12 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 12 A C 1.724 179.290 177.584 -0.029 0.000 1.181 12 A CA 1.938 53.971 52.037 -0.007 0.000 0.623 12 A CB -0.712 18.286 19.000 -0.003 0.000 0.818 12 A HN 0.419 nan 8.150 nan 0.000 0.443 13 D N -0.222 120.155 120.400 -0.038 0.000 2.097 13 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 13 D C 1.959 178.236 176.300 -0.039 0.000 0.989 13 D CA 1.698 55.666 54.000 -0.054 0.000 0.827 13 D CB -0.234 40.537 40.800 -0.048 0.000 0.966 13 D HN 0.338 nan 8.370 nan 0.000 0.456 14 A N -0.150 122.656 122.820 -0.025 0.000 2.070 14 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 14 A C 2.062 179.637 177.584 -0.014 0.000 1.159 14 A CA 1.107 53.134 52.037 -0.017 0.000 0.656 14 A CB -0.363 18.631 19.000 -0.011 0.000 0.800 14 A HN 0.263 nan 8.150 nan 0.000 0.453 15 R N -1.788 118.704 120.500 -0.013 0.000 2.362 15 R HA 0.263 4.603 4.340 -0.000 0.000 0.227 15 R C 1.174 177.469 176.300 -0.008 0.000 0.905 15 R CA 0.466 56.563 56.100 -0.005 0.000 1.067 15 R CB 0.136 30.438 30.300 0.003 0.000 1.078 15 R HN 0.593 nan 8.270 nan 0.000 0.516 16 G N 1.710 110.494 108.800 -0.028 0.000 2.153 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 16 G C -0.282 174.592 174.900 -0.045 0.000 0.994 16 G CA 0.295 45.370 45.100 -0.042 0.000 0.698 16 G HN 0.394 nan 8.290 nan 0.000 0.521 17 E N -1.132 119.046 120.200 -0.037 0.000 2.244 17 E HA 0.663 5.013 4.350 -0.000 0.000 0.266 17 E C -0.205 176.383 176.600 -0.020 0.000 0.914 17 E CA -1.065 55.348 56.400 0.021 0.000 0.794 17 E CB 1.072 30.812 29.700 0.067 0.000 1.210 17 E HN 0.100 nan 8.360 nan 0.000 0.414 18 F N 1.090 121.046 119.950 0.011 0.000 2.410 18 F HA 0.148 4.675 4.527 -0.000 0.000 0.334 18 F C 0.451 176.260 175.800 0.015 0.000 1.134 18 F CA -0.497 57.510 58.000 0.013 0.000 1.227 18 F CB 0.294 39.301 39.000 0.012 0.000 1.194 18 F HN 0.221 nan 8.300 nan 0.000 0.571 19 L N 1.894 123.244 121.223 0.212 0.000 2.416 19 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 19 L C 0.519 177.463 176.870 0.123 0.000 1.161 19 L CA 0.233 55.151 54.840 0.130 0.000 0.845 19 L CB 0.525 42.648 42.059 0.107 0.000 1.119 19 L HN 0.752 nan 8.230 nan 0.000 0.464 20 S N 1.972 117.722 115.700 0.083 0.000 2.624 20 S HA 0.158 4.628 4.470 -0.000 0.000 0.263 20 S C 1.024 175.653 174.600 0.049 0.000 1.287 20 S CA -0.570 57.666 58.200 0.060 0.000 0.990 20 S CB 0.464 63.690 63.200 0.044 0.000 0.950 20 S HN 0.605 nan 8.310 nan 0.000 0.561 21 N N 0.921 119.641 118.700 0.033 0.000 2.289 21 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 21 N C 1.583 177.110 175.510 0.028 0.000 1.016 21 N CA 1.471 54.538 53.050 0.028 0.000 0.872 21 N CB -0.960 37.537 38.487 0.016 0.000 0.973 21 N HN 0.747 nan 8.380 nan 0.000 0.433 22 T N 0.887 115.457 114.554 0.026 0.000 2.812 22 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 22 T C 1.826 176.541 174.700 0.025 0.000 1.042 22 T CA 0.965 63.078 62.100 0.022 0.000 1.140 22 T CB -0.061 68.817 68.868 0.017 0.000 0.870 22 T HN 0.349 nan 8.240 nan 0.000 0.445 23 Q N 0.401 120.220 119.800 0.031 0.000 2.119 23 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 23 Q C 2.385 178.412 176.000 0.046 0.000 0.972 23 Q CA 0.966 56.789 55.803 0.033 0.000 0.847 23 Q CB -0.328 28.435 28.738 0.040 0.000 0.903 23 Q HN 0.451 nan 8.270 nan 0.000 0.433 24 L N 0.523 121.779 121.223 0.056 0.000 2.046 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 24 L C 2.115 179.022 176.870 0.062 0.000 1.077 24 L CA 1.459 56.340 54.840 0.069 0.000 0.747 24 L CB -0.407 41.690 42.059 0.063 0.000 0.896 24 L HN 0.291 nan 8.230 nan 0.000 0.432 25 D N 0.007 120.433 120.400 0.044 0.000 2.144 25 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 25 D C 2.147 178.468 176.300 0.035 0.000 0.978 25 D CA 1.156 55.179 54.000 0.038 0.000 0.833 25 D CB 0.185 41.001 40.800 0.027 0.000 0.961 25 D HN 0.235 nan 8.370 nan 0.000 0.470 26 A N 0.088 122.923 122.820 0.025 0.000 1.933 26 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 26 A C 2.310 179.897 177.584 0.006 0.000 1.175 26 A CA 0.919 52.960 52.037 0.008 0.000 0.628 26 A CB -0.732 18.265 19.000 -0.006 0.000 0.814 26 A HN 0.386 nan 8.150 nan 0.000 0.444 27 L N -1.056 120.188 121.223 0.035 0.000 2.217 27 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 27 L C 2.933 179.899 176.870 0.161 0.000 1.107 27 L CA 0.761 55.647 54.840 0.077 0.000 0.783 27 L CB -0.423 41.753 42.059 0.196 0.000 0.919 27 L HN 0.424 nan 8.230 nan 0.000 0.442 28 A N 0.027 122.916 122.820 0.115 0.000 2.015 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 28 A C 1.956 179.590 177.584 0.083 0.000 1.163 28 A CA 1.259 53.359 52.037 0.105 0.000 0.646 28 A CB -0.381 18.662 19.000 0.070 0.000 0.806 28 A HN 0.387 nan 8.150 nan 0.000 0.448 29 N N -0.357 118.377 118.700 0.056 0.000 2.331 29 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 29 N C 1.630 177.168 175.510 0.046 0.000 1.019 29 N CA 1.213 54.287 53.050 0.039 0.000 0.881 29 N CB -0.341 38.157 38.487 0.018 0.000 0.972 29 N HN 0.542 nan 8.380 nan 0.000 0.435 30 M N -0.061 119.569 119.600 0.050 0.000 2.200 30 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 30 M C 1.507 177.903 176.300 0.159 0.000 1.066 30 M CA 0.804 56.138 55.300 0.056 0.000 1.127 30 M CB 0.006 32.558 32.600 -0.081 0.000 1.379 30 M HN 0.012 nan 8.290 nan 0.000 0.420 31 I N 0.604 121.300 120.570 0.210 0.000 2.226 31 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 31 I C 2.671 178.850 176.117 0.104 0.000 1.100 31 I CA 1.463 62.871 61.300 0.180 0.000 1.374 31 I CB -1.557 36.528 38.000 0.141 0.000 1.057 31 I HN 0.200 nan 8.210 nan 0.000 0.413 32 A N 1.176 124.044 122.820 0.081 0.000 2.019 32 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 32 A C 1.992 179.607 177.584 0.051 0.000 1.164 32 A CA 1.518 53.589 52.037 0.055 0.000 0.644 32 A CB -0.678 18.348 19.000 0.043 0.000 0.805 32 A HN 0.691 nan 8.150 nan 0.000 0.449 33 E N -0.577 119.658 120.200 0.058 0.000 2.465 33 E HA 0.209 4.559 4.350 -0.000 0.000 0.191 33 E C 1.504 178.142 176.600 0.063 0.000 1.053 33 E CA 0.356 56.786 56.400 0.051 0.000 0.869 33 E CB -0.334 29.392 29.700 0.043 0.000 0.977 33 E HN 0.335 nan 8.360 nan 0.000 0.483 34 G N 2.404 111.250 108.800 0.076 0.000 2.459 34 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 34 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 34 G C 1.540 176.477 174.900 0.061 0.000 1.183 34 G CA 0.873 46.023 45.100 0.082 0.000 0.776 34 G HN 0.185 nan 8.290 nan 0.000 0.552 35 N N 0.807 119.535 118.700 0.048 0.000 2.104 35 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 35 N C 2.183 177.717 175.510 0.040 0.000 1.024 35 N CA 1.144 54.217 53.050 0.038 0.000 0.853 35 N CB -0.254 38.251 38.487 0.030 0.000 1.008 35 N HN 0.415 nan 8.380 nan 0.000 0.424 36 K N 0.628 121.053 120.400 0.041 0.000 2.097 36 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 36 K C 2.129 178.758 176.600 0.049 0.000 1.050 36 K CA 0.633 56.945 56.287 0.040 0.000 0.938 36 K CB -0.046 32.476 32.500 0.037 0.000 0.718 36 K HN 0.126 nan 8.250 nan 0.000 0.442 37 R N 1.251 121.786 120.500 0.058 0.000 2.096 37 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 37 R C 2.175 178.514 176.300 0.067 0.000 1.127 37 R CA 0.961 57.103 56.100 0.070 0.000 0.968 37 R CB -0.144 30.206 30.300 0.084 0.000 0.861 37 R HN 0.122 nan 8.270 nan 0.000 0.440 38 L N 0.489 121.747 121.223 0.058 0.000 2.056 38 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 38 L C 1.995 178.892 176.870 0.045 0.000 1.078 38 L CA 1.214 56.084 54.840 0.050 0.000 0.749 38 L CB -0.447 41.637 42.059 0.042 0.000 0.901 38 L HN 0.230 nan 8.230 nan 0.000 0.433 39 D N 0.287 120.712 120.400 0.041 0.000 2.123 39 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 39 D C 2.290 178.615 176.300 0.043 0.000 0.992 39 D CA 1.361 55.383 54.000 0.037 0.000 0.833 39 D CB -0.020 40.800 40.800 0.033 0.000 0.954 39 D HN 0.322 nan 8.370 nan 0.000 0.455 40 I N 0.600 121.201 120.570 0.052 0.000 2.226 40 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 40 I C 2.465 178.622 176.117 0.065 0.000 1.100 40 I CA 0.647 61.984 61.300 0.062 0.000 1.374 40 I CB -0.155 37.891 38.000 0.076 0.000 1.057 40 I HN -0.105 nan 8.210 nan 0.000 0.413 41 V N 0.988 120.939 119.914 0.062 0.000 2.358 41 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 41 V C 2.210 178.330 176.094 0.043 0.000 1.047 41 V CA 2.153 64.486 62.300 0.054 0.000 1.035 41 V CB -0.874 30.983 31.823 0.057 0.000 0.658 41 V HN 0.459 nan 8.190 nan 0.000 0.452 42 N N 0.340 119.064 118.700 0.040 0.000 2.166 42 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 42 N C 1.953 177.482 175.510 0.031 0.000 1.019 42 N CA 1.447 54.517 53.050 0.032 0.000 0.856 42 N CB -0.164 38.340 38.487 0.029 0.000 0.993 42 N HN 0.401 nan 8.380 nan 0.000 0.426 43 R N -0.148 120.373 120.500 0.036 0.000 2.081 43 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 43 R C 2.202 178.525 176.300 0.039 0.000 1.131 43 R CA 1.318 57.439 56.100 0.035 0.000 0.960 43 R CB -0.358 29.965 30.300 0.038 0.000 0.856 43 R HN 0.322 nan 8.270 nan 0.000 0.436 44 I N 1.370 121.970 120.570 0.050 0.000 2.179 44 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 44 I C 1.705 177.841 176.117 0.031 0.000 1.088 44 I CA 1.145 62.478 61.300 0.054 0.000 1.357 44 I CB -0.380 37.660 38.000 0.066 0.000 1.051 44 I HN 0.173 nan 8.210 nan 0.000 0.409 45 N N 0.614 119.327 118.700 0.022 0.000 2.120 45 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 45 N C 1.896 177.415 175.510 0.015 0.000 1.024 45 N CA 1.521 54.579 53.050 0.013 0.000 0.852 45 N CB -0.494 38.003 38.487 0.016 0.000 1.003 45 N HN 0.212 nan 8.380 nan 0.000 0.424 46 S N 0.568 116.278 115.700 0.018 0.000 2.515 46 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 46 S C 0.888 175.497 174.600 0.015 0.000 0.987 46 S CA 0.417 58.627 58.200 0.016 0.000 0.936 46 S CB 0.035 63.245 63.200 0.017 0.000 0.766 46 S HN 0.374 nan 8.310 nan 0.000 0.528 47 N N 0.196 118.907 118.700 0.018 0.000 2.241 47 N HA 0.322 5.062 4.740 -0.000 0.000 0.238 47 N C 1.083 176.604 175.510 0.018 0.000 1.244 47 N CA 0.325 53.385 53.050 0.017 0.000 0.880 47 N CB 0.689 39.187 38.487 0.017 0.000 1.179 47 N HN 0.272 nan 8.380 nan 0.000 0.513 48 A N 1.255 124.085 122.820 0.017 0.000 1.883 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 48 A C 2.363 179.957 177.584 0.016 0.000 1.186 48 A CA 2.308 54.355 52.037 0.017 0.000 0.624 48 A CB -0.580 18.423 19.000 0.005 0.000 0.822 48 A HN 0.384 nan 8.150 nan 0.000 0.444 49 S N -0.081 115.627 115.700 0.013 0.000 2.402 49 S HA 0.108 4.578 4.470 -0.000 0.000 0.229 49 S C 2.044 176.652 174.600 0.013 0.000 1.021 49 S CA 1.282 59.491 58.200 0.014 0.000 0.974 49 S CB -0.559 62.650 63.200 0.014 0.000 0.800 49 S HN 0.878 nan 8.310 nan 0.000 0.484 50 A N 2.076 124.902 122.820 0.011 0.000 1.872 50 A HA 0.174 4.493 4.320 -0.000 0.000 0.214 50 A C 2.198 179.783 177.584 0.002 0.000 1.187 50 A CA 1.237 53.278 52.037 0.006 0.000 0.614 50 A CB -0.842 18.161 19.000 0.005 0.000 0.826 50 A HN 0.544 nan 8.150 nan 0.000 0.442 51 I N -0.358 120.215 120.570 0.006 0.000 2.151 51 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 51 I C 2.381 178.497 176.117 -0.000 0.000 1.080 51 I CA 1.410 62.712 61.300 0.002 0.000 1.339 51 I CB -0.363 37.653 38.000 0.027 0.000 1.039 51 I HN 0.169 nan 8.210 nan 0.000 0.409 52 V N -0.010 119.911 119.914 0.012 0.000 2.244 52 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 52 V C 2.495 178.586 176.094 -0.004 0.000 1.042 52 V CA 2.274 64.580 62.300 0.009 0.000 1.006 52 V CB -0.585 31.251 31.823 0.022 0.000 0.641 52 V HN 0.374 nan 8.190 nan 0.000 0.446 53 S N 0.733 116.437 115.700 0.007 0.000 2.356 53 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 53 S C 1.851 176.449 174.600 -0.004 0.000 1.032 53 S CA 1.542 59.750 58.200 0.013 0.000 1.005 53 S CB -0.514 62.700 63.200 0.024 0.000 0.867 53 S HN 0.600 nan 8.310 nan 0.000 0.449 54 N N 1.558 120.251 118.700 -0.011 0.000 2.223 54 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 54 N C 1.760 177.241 175.510 -0.050 0.000 1.016 54 N CA 0.986 54.023 53.050 -0.022 0.000 0.863 54 N CB -0.519 37.956 38.487 -0.020 0.000 0.983 54 N HN 0.263 nan 8.380 nan 0.000 0.429 55 S N 0.636 116.298 115.700 -0.063 0.000 2.387 55 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 55 S C 2.081 176.582 174.600 -0.165 0.000 1.026 55 S CA 0.853 58.993 58.200 -0.099 0.000 0.972 55 S CB -0.149 62.999 63.200 -0.087 0.000 0.814 55 S HN 0.484 nan 8.310 nan 0.000 0.477 56 A N 1.842 124.557 122.820 -0.174 0.000 1.930 56 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 56 A C 2.048 179.406 177.584 -0.377 0.000 1.175 56 A CA 1.431 53.248 52.037 -0.367 0.000 0.627 56 A CB -0.508 18.390 19.000 -0.169 0.000 0.815 56 A HN 0.426 nan 8.150 nan 0.000 0.443 57 R N -0.327 120.114 120.500 -0.098 0.000 2.091 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 57 R C 2.276 178.558 176.300 -0.030 0.000 1.136 57 R CA 1.510 57.619 56.100 0.014 0.000 0.959 57 R CB -0.389 29.932 30.300 0.035 0.000 0.856 57 R HN 0.440 nan 8.270 nan 0.000 0.437 58 A N 1.046 123.818 122.820 -0.081 0.000 1.898 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 58 A C 2.049 179.569 177.584 -0.107 0.000 1.181 58 A CA 1.237 53.231 52.037 -0.071 0.000 0.620 58 A CB -0.579 18.378 19.000 -0.073 0.000 0.819 58 A HN 0.413 nan 8.150 nan 0.000 0.442 59 L N -1.317 119.767 121.223 -0.232 0.000 2.017 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 59 L C 1.993 178.761 176.870 -0.169 0.000 1.073 59 L CA 2.097 56.771 54.840 -0.276 0.000 0.745 59 L CB -0.671 41.100 42.059 -0.481 0.000 0.894 59 L HN 0.309 nan 8.230 nan 0.000 0.432 60 F N -0.074 119.874 119.950 -0.003 0.000 2.407 60 F HA 0.119 4.646 4.527 0.000 0.000 0.299 60 F C 2.449 178.249 175.800 0.001 0.000 1.097 60 F CA 0.533 58.534 58.000 0.001 0.000 1.422 60 F CB -1.512 37.493 39.000 0.007 0.000 1.067 60 F HN 0.207 nan 8.300 nan 0.000 0.539 61 A N -0.012 122.890 122.820 0.138 0.000 1.930 61 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 61 A C 2.132 179.749 177.584 0.055 0.000 1.176 61 A CA 1.244 53.330 52.037 0.082 0.000 0.632 61 A CB -0.536 18.491 19.000 0.045 0.000 0.819 61 A HN 0.369 nan 8.150 nan 0.000 0.445 62 E N -0.347 119.873 120.200 0.035 0.000 2.158 62 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 62 E C 0.228 176.848 176.600 0.035 0.000 0.982 62 E CA 0.715 57.126 56.400 0.019 0.000 0.823 62 E CB 0.034 29.729 29.700 -0.007 0.000 0.766 62 E HN 0.667 nan 8.360 nan 0.000 0.468 63 Q N 0.506 120.347 119.800 0.067 0.000 2.965 63 Q HA 0.140 4.480 4.340 -0.000 0.000 0.288 63 Q C -2.139 173.939 176.000 0.129 0.000 0.974 63 Q CA -1.341 54.512 55.803 0.083 0.000 0.849 63 Q CB 1.318 30.102 28.738 0.077 0.000 1.280 63 Q HN 0.101 nan 8.270 nan 0.000 0.441 64 P HA -0.185 nan 4.420 nan 0.000 0.225 64 P C 0.543 177.865 177.300 0.036 0.000 1.148 64 P CA 1.063 64.205 63.100 0.070 0.000 0.779 64 P CB 0.547 32.272 31.700 0.041 0.000 0.780 65 Q N 0.026 119.846 119.800 0.034 0.000 2.226 65 Q HA -0.062 4.277 4.340 -0.000 0.000 0.204 65 Q C 2.311 178.320 176.000 0.015 0.000 0.975 65 Q CA 1.076 56.886 55.803 0.011 0.000 0.866 65 Q CB -1.148 27.596 28.738 0.011 0.000 0.915 65 Q HN 0.312 nan 8.270 nan 0.000 0.440 66 L N 0.243 121.500 121.223 0.057 0.000 2.141 66 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 66 L C 2.007 178.861 176.870 -0.026 0.000 1.094 66 L CA 0.968 55.844 54.840 0.060 0.000 0.763 66 L CB -0.524 41.654 42.059 0.198 0.000 0.908 66 L HN 0.372 nan 8.230 nan 0.000 0.437 67 I N -2.265 118.251 120.570 -0.091 0.000 3.956 67 I HA 0.073 4.243 4.170 -0.000 0.000 0.333 67 I C 1.058 177.168 176.117 -0.012 0.000 1.302 67 I CA -0.375 60.851 61.300 -0.123 0.000 1.122 67 I CB -0.284 37.531 38.000 -0.309 0.000 1.013 67 I HN 0.232 nan 8.210 nan 0.000 0.405 68 Q N 2.723 122.488 119.800 -0.059 0.000 2.417 68 Q HA 0.381 4.721 4.340 -0.000 0.000 0.241 68 Q C -2.394 173.398 176.000 -0.347 0.000 1.008 68 Q CA -1.808 53.916 55.803 -0.132 0.000 0.901 68 Q CB -0.433 28.242 28.738 -0.106 0.000 1.259 68 Q HN 0.051 nan 8.270 nan 0.000 0.489 69 P HA -0.087 nan 4.420 nan 0.000 0.260 69 P C 0.452 177.397 177.300 -0.591 0.000 1.172 69 P CA 2.019 64.381 63.100 -1.230 0.000 0.760 69 P CB 0.227 31.453 31.700 -0.791 0.000 0.773 70 G N 1.986 110.516 108.800 -0.450 0.000 2.258 70 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.233 70 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.233 70 G C 0.711 175.595 174.900 -0.026 0.000 1.006 70 G CA -0.142 44.885 45.100 -0.121 0.000 0.620 70 G HN 0.873 nan 8.290 nan 0.000 0.511 74 Y N 2.685 122.922 120.300 -0.106 0.000 2.309 74 Y HA 0.465 5.014 4.550 -0.000 0.000 0.327 74 Y C 0.726 176.589 175.900 -0.062 0.000 1.172 74 Y CA 1.286 59.327 58.100 -0.099 0.000 1.280 74 Y CB 0.645 39.061 38.460 -0.073 0.000 1.234 74 Y HN 1.369 nan 8.280 nan 0.000 0.512 75 T N 1.919 115.926 114.554 -0.911 0.000 0.541 75 T HA -0.199 4.151 4.350 -0.000 0.000 0.774 75 T C -0.087 174.424 174.700 -0.315 0.000 0.992 75 T CA -0.104 61.594 62.100 -0.670 0.000 4.077 75 T CB -0.931 67.684 68.868 -0.420 0.000 2.303 75 T HN 0.816 nan 8.240 nan 0.000 0.398 76 N N 0.647 119.213 118.700 -0.223 0.000 2.331 76 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 76 N C 1.973 177.433 175.510 -0.084 0.000 1.019 76 N CA 1.330 54.302 53.050 -0.130 0.000 0.881 76 N CB -0.375 38.055 38.487 -0.095 0.000 0.972 76 N HN 0.658 nan 8.380 nan 0.000 0.435 77 R N 1.220 121.670 120.500 -0.084 0.000 2.075 77 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 77 R C 1.960 178.246 176.300 -0.024 0.000 1.126 77 R CA 0.992 57.066 56.100 -0.042 0.000 0.963 77 R CB 0.147 30.426 30.300 -0.036 0.000 0.858 77 R HN 0.137 nan 8.270 nan 0.000 0.435 78 R N -0.226 120.250 120.500 -0.040 0.000 2.073 78 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 78 R C 2.273 178.577 176.300 0.006 0.000 1.120 78 R CA 1.358 57.455 56.100 -0.005 0.000 0.967 78 R CB -0.351 29.948 30.300 -0.001 0.000 0.862 78 R HN 0.208 nan 8.270 nan 0.000 0.436 79 M N 1.189 120.768 119.600 -0.035 0.000 2.108 79 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 79 M C 2.076 178.402 176.300 0.044 0.000 1.066 79 M CA 1.806 57.099 55.300 -0.012 0.000 1.107 79 M CB -0.415 32.142 32.600 -0.072 0.000 1.356 79 M HN 0.106 nan 8.290 nan 0.000 0.406 80 A N -0.446 122.385 122.820 0.020 0.000 1.969 80 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 80 A C 2.360 179.976 177.584 0.052 0.000 1.169 80 A CA 1.799 53.857 52.037 0.035 0.000 0.635 80 A CB -1.325 17.684 19.000 0.016 0.000 0.810 80 A HN 0.664 nan 8.150 nan 0.000 0.445 81 A N -1.114 121.738 122.820 0.053 0.000 1.930 81 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 81 A C 2.359 180.001 177.584 0.097 0.000 1.175 81 A CA 1.559 53.638 52.037 0.071 0.000 0.627 81 A CB -1.339 17.704 19.000 0.070 0.000 0.815 81 A HN 0.783 nan 8.150 nan 0.000 0.443 82 C N -0.382 118.982 119.300 0.106 0.000 2.429 82 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 82 C C 2.607 177.667 174.990 0.117 0.000 1.262 82 C CA 1.183 60.279 59.018 0.129 0.000 1.733 82 C CB -1.546 26.309 27.740 0.191 0.000 2.010 82 C HN 0.577 nan 8.230 nan 0.000 0.483 83 L N 0.725 122.018 121.223 0.116 0.000 2.093 83 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 83 L C 2.990 179.903 176.870 0.072 0.000 1.085 83 L CA 1.802 56.696 54.840 0.090 0.000 0.755 83 L CB -0.904 41.207 42.059 0.086 0.000 0.904 83 L HN 0.405 nan 8.230 nan 0.000 0.435 84 R N 0.540 121.084 120.500 0.073 0.000 2.081 84 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 84 R C 1.749 178.098 176.300 0.082 0.000 1.131 84 R CA 2.066 58.206 56.100 0.067 0.000 0.960 84 R CB -0.236 30.102 30.300 0.064 0.000 0.856 84 R HN 0.289 nan 8.270 nan 0.000 0.436 85 D N 0.476 120.939 120.400 0.105 0.000 2.149 85 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 85 D C 1.981 178.349 176.300 0.114 0.000 0.990 85 D CA 1.534 55.615 54.000 0.134 0.000 0.839 85 D CB -0.170 40.749 40.800 0.198 0.000 0.948 85 D HN 0.335 nan 8.370 nan 0.000 0.460 86 M N 0.086 119.738 119.600 0.087 0.000 2.117 86 M HA -0.136 4.343 4.480 -0.000 0.000 0.262 86 M C 2.211 178.551 176.300 0.065 0.000 1.065 86 M CA 1.216 56.559 55.300 0.072 0.000 1.114 86 M CB -0.166 32.459 32.600 0.042 0.000 1.361 86 M HN -0.001 nan 8.290 nan 0.000 0.408 87 E N 1.007 121.237 120.200 0.051 0.000 2.072 87 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 87 E C 1.874 178.478 176.600 0.008 0.000 0.985 87 E CA 1.099 57.513 56.400 0.024 0.000 0.801 87 E CB -0.023 29.688 29.700 0.019 0.000 0.750 87 E HN 0.483 nan 8.360 nan 0.000 0.452 88 I N 0.417 121.017 120.570 0.050 0.000 2.179 88 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 88 I C 2.381 178.572 176.117 0.123 0.000 1.088 88 I CA 0.783 62.138 61.300 0.091 0.000 1.357 88 I CB -0.163 37.935 38.000 0.163 0.000 1.051 88 I HN 0.058 nan 8.210 nan 0.000 0.409 89 V N 0.633 120.612 119.914 0.108 0.000 2.343 89 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 89 V C 2.385 178.468 176.094 -0.019 0.000 1.051 89 V CA 1.702 64.052 62.300 0.082 0.000 1.036 89 V CB -0.569 31.311 31.823 0.095 0.000 0.654 89 V HN 0.366 nan 8.190 nan 0.000 0.451 90 L N 0.041 121.254 121.223 -0.017 0.000 2.046 90 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 90 L C 2.592 179.323 176.870 -0.231 0.000 1.077 90 L CA 1.897 56.697 54.840 -0.067 0.000 0.747 90 L CB -0.632 41.449 42.059 0.037 0.000 0.896 90 L HN 0.163 nan 8.230 nan 0.000 0.432 91 R N -1.861 118.452 120.500 -0.311 0.000 2.073 91 R HA -0.200 4.139 4.340 -0.000 0.000 0.234 91 R C 2.261 177.885 176.300 -1.127 0.000 1.134 91 R CA 1.974 57.654 56.100 -0.700 0.000 0.952 91 R CB -0.615 29.245 30.300 -0.734 0.000 0.850 91 R HN 0.369 nan 8.270 nan 0.000 0.433 92 Y N 0.036 119.982 120.300 -0.589 0.000 2.293 92 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 92 Y C 2.330 178.019 175.900 -0.351 0.000 1.137 92 Y CA 0.807 58.661 58.100 -0.408 0.000 1.202 92 Y CB -0.227 38.139 38.460 -0.157 0.000 0.990 92 Y HN -0.170 nan 8.280 nan 0.000 0.537 93 V N -0.491 119.269 119.914 -0.257 0.000 2.358 93 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 93 V C 2.414 178.325 176.094 -0.305 0.000 1.047 93 V CA 2.050 64.132 62.300 -0.364 0.000 1.035 93 V CB -0.961 30.417 31.823 -0.741 0.000 0.658 93 V HN 0.565 nan 8.190 nan 0.000 0.452 94 S N -0.604 114.912 115.700 -0.307 0.000 2.402 94 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 94 S C 1.990 176.547 174.600 -0.072 0.000 1.021 94 S CA 1.430 59.525 58.200 -0.176 0.000 0.974 94 S CB -0.605 62.492 63.200 -0.171 0.000 0.800 94 S HN 0.556 nan 8.310 nan 0.000 0.484 95 Y N 2.248 122.463 120.300 -0.140 0.000 2.200 95 Y HA 0.280 4.830 4.550 -0.000 0.000 0.290 95 Y C 3.066 178.871 175.900 -0.160 0.000 1.137 95 Y CA -0.202 57.823 58.100 -0.125 0.000 1.163 95 Y CB -1.491 36.897 38.460 -0.119 0.000 0.988 95 Y HN 0.386 nan 8.280 nan 0.000 0.518 96 A N 0.095 122.838 122.820 -0.129 0.000 1.940 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 96 A C 2.186 179.488 177.584 -0.471 0.000 1.176 96 A CA 2.001 53.753 52.037 -0.474 0.000 0.631 96 A CB -0.677 17.725 19.000 -0.997 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.446 97 E N -0.366 119.688 120.200 -0.244 0.000 2.110 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 97 E C 1.611 178.268 176.600 0.095 0.000 0.988 97 E CA 1.326 57.781 56.400 0.092 0.000 0.804 97 E CB -0.296 29.495 29.700 0.153 0.000 0.745 97 E HN 0.495 nan 8.360 nan 0.000 0.458 98 I N -0.100 120.507 120.570 0.062 0.000 2.617 98 I HA 0.045 4.215 4.170 -0.000 0.000 0.256 98 I C 1.879 178.048 176.117 0.086 0.000 1.167 98 I CA 1.189 62.538 61.300 0.082 0.000 1.469 98 I CB -0.347 37.701 38.000 0.080 0.000 1.098 98 I HN 0.161 nan 8.210 nan 0.000 0.436 99 A N 0.163 123.013 122.820 0.051 0.000 2.016 99 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 99 A C 1.973 179.588 177.584 0.051 0.000 1.162 99 A CA 0.792 52.860 52.037 0.052 0.000 0.662 99 A CB -1.169 17.834 19.000 0.005 0.000 0.812 99 A HN 0.824 nan 8.150 nan 0.000 0.450 100 G N -0.904 107.933 108.800 0.062 0.000 2.221 100 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.265 100 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.265 100 G C -0.248 174.713 174.900 0.103 0.000 1.041 100 G CA 0.568 45.736 45.100 0.113 0.000 0.807 100 G HN 0.798 nan 8.290 nan 0.000 0.502 101 D N -1.214 119.217 120.400 0.052 0.000 2.878 101 D HA 0.321 4.961 4.640 -0.000 0.000 0.211 101 D C 1.215 177.462 176.300 -0.089 0.000 1.271 101 D CA 0.190 54.211 54.000 0.034 0.000 0.845 101 D CB 0.879 41.681 40.800 0.005 0.000 1.679 101 D HN 0.316 nan 8.370 nan 0.000 0.536 102 S N 1.416 117.114 115.700 -0.002 0.000 2.607 102 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 102 S C 1.921 176.489 174.600 -0.054 0.000 0.969 102 S CA 1.119 59.273 58.200 -0.077 0.000 0.927 102 S CB -0.082 63.189 63.200 0.118 0.000 0.772 102 S HN 0.463 nan 8.310 nan 0.000 0.533 103 S N 1.956 117.640 115.700 -0.028 0.000 2.369 103 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 103 S C 1.835 176.423 174.600 -0.019 0.000 1.043 103 S CA 1.433 59.623 58.200 -0.017 0.000 1.074 103 S CB -1.293 61.903 63.200 -0.007 0.000 0.962 103 S HN 0.500 nan 8.310 nan 0.000 0.433 104 V N 1.341 121.255 119.914 0.001 0.000 2.392 104 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 104 V C 2.460 178.579 176.094 0.043 0.000 1.059 104 V CA 2.174 64.511 62.300 0.061 0.000 1.051 104 V CB -0.652 31.250 31.823 0.132 0.000 0.658 104 V HN 0.636 nan 8.190 nan 0.000 0.455 105 L N 0.432 121.661 121.223 0.009 0.000 2.027 105 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 105 L C 2.173 178.958 176.870 -0.142 0.000 1.074 105 L CA 2.462 57.259 54.840 -0.071 0.000 0.745 105 L CB -1.082 40.932 42.059 -0.074 0.000 0.898 105 L HN 0.353 nan 8.230 nan 0.000 0.433 106 D N -0.268 120.082 120.400 -0.084 0.000 2.117 106 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 106 D C 1.660 177.902 176.300 -0.096 0.000 0.982 106 D CA 1.415 55.372 54.000 -0.072 0.000 0.828 106 D CB -0.113 40.668 40.800 -0.032 0.000 0.967 106 D HN 0.437 nan 8.370 nan 0.000 0.464 107 D N 0.494 120.839 120.400 -0.092 0.000 2.110 107 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 107 D C 2.014 178.236 176.300 -0.130 0.000 0.975 107 D CA 0.697 54.645 54.000 -0.087 0.000 0.839 107 D CB -0.092 40.678 40.800 -0.051 0.000 0.996 107 D HN 0.167 nan 8.370 nan 0.000 0.464 108 R N -0.668 119.720 120.500 -0.188 0.000 2.297 108 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 108 R C 1.583 177.581 176.300 -0.503 0.000 0.943 108 R CA 0.110 56.055 56.100 -0.258 0.000 1.038 108 R CB 0.295 30.511 30.300 -0.139 0.000 0.957 108 R HN 0.214 nan 8.270 nan 0.000 0.484 109 C N -0.891 118.070 119.300 -0.566 0.000 2.638 109 C HA 0.266 4.726 4.460 -0.000 0.000 0.470 109 C C 2.060 176.890 174.990 -0.268 0.000 1.382 109 C CA -0.236 58.451 59.018 -0.553 0.000 2.604 109 C CB -0.360 26.874 27.740 -0.843 0.000 2.937 109 C HN 0.330 nan 8.230 nan 0.000 0.556 110 L N 1.571 122.674 121.223 -0.201 0.000 2.131 110 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 110 L C 0.752 177.565 176.870 -0.094 0.000 1.087 110 L CA 0.816 55.590 54.840 -0.109 0.000 0.767 110 L CB -1.039 40.981 42.059 -0.065 0.000 0.917 110 L HN 0.414 nan 8.230 nan 0.000 0.441 111 N N 0.832 119.473 118.700 -0.098 0.000 2.414 111 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 111 N C 0.966 176.427 175.510 -0.083 0.000 1.286 111 N CA 1.266 54.270 53.050 -0.076 0.000 0.896 111 N CB 0.521 38.966 38.487 -0.070 0.000 1.093 111 N HN 0.382 nan 8.380 nan 0.000 0.480 112 G N 2.567 111.326 108.800 -0.068 0.000 2.199 112 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 112 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 112 G C 0.765 175.599 174.900 -0.111 0.000 0.982 112 G CA 0.340 45.395 45.100 -0.076 0.000 0.632 112 G HN 0.556 nan 8.290 nan 0.000 0.529 113 L N 1.255 122.399 121.223 -0.132 0.000 2.046 113 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 113 L C 2.704 179.465 176.870 -0.183 0.000 1.077 113 L CA 2.966 57.670 54.840 -0.226 0.000 0.747 113 L CB -0.773 41.179 42.059 -0.178 0.000 0.896 113 L HN 0.486 nan 8.230 nan 0.000 0.432 114 R N -0.476 120.002 120.500 -0.037 0.000 2.094 114 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 114 R C 2.022 178.336 176.300 0.023 0.000 1.137 114 R CA 2.102 58.227 56.100 0.042 0.000 0.943 114 R CB -0.140 30.180 30.300 0.034 0.000 0.850 114 R HN 0.365 nan 8.270 nan 0.000 0.433 115 E N -0.410 119.779 120.200 -0.019 0.000 2.110 115 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 115 E C 1.972 178.552 176.600 -0.032 0.000 0.988 115 E CA 1.863 58.254 56.400 -0.015 0.000 0.804 115 E CB -0.304 29.381 29.700 -0.024 0.000 0.745 115 E HN 0.357 nan 8.360 nan 0.000 0.458 116 T N 0.238 114.729 114.554 -0.105 0.000 2.652 116 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 116 T C 1.344 175.999 174.700 -0.075 0.000 1.039 116 T CA 1.390 63.403 62.100 -0.146 0.000 1.153 116 T CB -0.468 68.224 68.868 -0.292 0.000 0.863 116 T HN 0.155 nan 8.240 nan 0.000 0.428 117 Y N 2.080 122.387 120.300 0.012 0.000 2.224 117 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 117 Y C 2.690 178.600 175.900 0.017 0.000 1.146 117 Y CA 0.442 58.553 58.100 0.018 0.000 1.182 117 Y CB -0.846 37.626 38.460 0.020 0.000 0.983 117 Y HN 0.374 nan 8.280 nan 0.000 0.524 118 Q N -0.585 119.311 119.800 0.159 0.000 2.084 118 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 118 Q C 2.582 178.625 176.000 0.070 0.000 0.978 118 Q CA 1.418 57.278 55.803 0.095 0.000 0.844 118 Q CB -0.429 28.346 28.738 0.062 0.000 0.898 118 Q HN 0.478 nan 8.270 nan 0.000 0.426 119 A N 0.918 123.770 122.820 0.054 0.000 1.933 119 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 119 A C 2.040 179.654 177.584 0.051 0.000 1.175 119 A CA 1.075 53.135 52.037 0.038 0.000 0.628 119 A CB -0.502 18.508 19.000 0.017 0.000 0.814 119 A HN 0.274 nan 8.150 nan 0.000 0.444 120 L N -1.734 119.535 121.223 0.077 0.000 2.313 120 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 120 L C 1.844 178.766 176.870 0.086 0.000 1.119 120 L CA 0.738 55.631 54.840 0.089 0.000 0.809 120 L CB -0.188 41.952 42.059 0.135 0.000 0.933 120 L HN 0.591 nan 8.230 nan 0.000 0.449 121 G N -0.422 108.432 108.800 0.090 0.000 2.157 121 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 121 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 121 G C 0.329 175.269 174.900 0.066 0.000 0.982 121 G CA 0.167 45.307 45.100 0.068 0.000 0.650 121 G HN 0.236 nan 8.290 nan 0.000 0.527 122 T N 3.783 118.394 114.554 0.094 0.000 2.834 122 T HA 0.459 4.808 4.350 -0.000 0.000 0.298 122 T C -1.800 172.881 174.700 -0.032 0.000 0.966 122 T CA -0.193 61.922 62.100 0.024 0.000 1.141 122 T CB 1.548 70.425 68.868 0.014 0.000 0.905 122 T HN 0.229 nan 8.240 nan 0.000 0.535 123 P HA 0.144 nan 4.420 nan 0.000 0.269 123 P C 1.131 178.369 177.300 -0.103 0.000 1.263 123 P CA -0.133 62.940 63.100 -0.045 0.000 0.813 123 P CB 0.607 32.295 31.700 -0.020 0.000 0.868 124 G N 3.840 112.603 108.800 -0.061 0.000 2.442 124 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 124 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 124 G C 1.600 176.470 174.900 -0.051 0.000 1.141 124 G CA 1.001 46.063 45.100 -0.062 0.000 0.763 124 G HN 0.550 nan 8.290 nan 0.000 0.554 125 S N 0.417 116.101 115.700 -0.026 0.000 2.419 125 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 125 S C 2.381 176.959 174.600 -0.036 0.000 1.016 125 S CA 1.739 59.927 58.200 -0.020 0.000 0.974 125 S CB -0.291 62.904 63.200 -0.009 0.000 0.786 125 S HN 0.235 nan 8.310 nan 0.000 0.492 126 S N 1.284 116.952 115.700 -0.053 0.000 2.371 126 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 126 S C 1.961 176.506 174.600 -0.091 0.000 1.029 126 S CA 1.010 59.175 58.200 -0.059 0.000 0.978 126 S CB -0.506 62.669 63.200 -0.041 0.000 0.833 126 S HN 0.429 nan 8.310 nan 0.000 0.466 127 V N 2.294 122.125 119.914 -0.137 0.000 2.343 127 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 127 V C 2.668 178.727 176.094 -0.059 0.000 1.051 127 V CA 1.756 63.967 62.300 -0.148 0.000 1.036 127 V CB -1.203 30.447 31.823 -0.287 0.000 0.654 127 V HN 0.538 nan 8.190 nan 0.000 0.451 128 A N -0.435 122.365 122.820 -0.033 0.000 1.933 128 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 128 A C 2.398 179.975 177.584 -0.011 0.000 1.175 128 A CA 1.958 53.997 52.037 0.004 0.000 0.628 128 A CB -0.615 18.393 19.000 0.013 0.000 0.814 128 A HN 0.339 nan 8.150 nan 0.000 0.444 129 V N -0.210 119.683 119.914 -0.036 0.000 2.295 129 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 129 V C 3.071 179.125 176.094 -0.067 0.000 1.049 129 V CA 1.891 64.161 62.300 -0.049 0.000 1.024 129 V CB -1.180 30.608 31.823 -0.058 0.000 0.648 129 V HN 0.625 nan 8.190 nan 0.000 0.447 130 A N -0.036 122.736 122.820 -0.081 0.000 1.892 130 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 130 A C 2.158 179.717 177.584 -0.041 0.000 1.188 130 A CA 2.227 54.207 52.037 -0.094 0.000 0.631 130 A CB -0.618 18.318 19.000 -0.107 0.000 0.822 130 A HN 0.525 nan 8.150 nan 0.000 0.447 131 I N -0.584 119.993 120.570 0.011 0.000 2.394 131 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 131 I C 2.350 178.484 176.117 0.029 0.000 1.136 131 I CA 1.084 62.440 61.300 0.092 0.000 1.425 131 I CB -0.262 37.827 38.000 0.149 0.000 1.079 131 I HN 0.272 nan 8.210 nan 0.000 0.425 132 E N 1.046 121.232 120.200 -0.023 0.000 2.152 132 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 132 E C 2.088 178.598 176.600 -0.149 0.000 0.983 132 E CA 0.932 57.283 56.400 -0.082 0.000 0.818 132 E CB -0.061 29.608 29.700 -0.052 0.000 0.758 132 E HN 0.495 nan 8.360 nan 0.000 0.467 133 K N 0.086 120.412 120.400 -0.123 0.000 2.057 133 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 133 K C 2.261 178.755 176.600 -0.176 0.000 1.050 133 K CA 0.988 57.195 56.287 -0.133 0.000 0.935 133 K CB -0.100 32.334 32.500 -0.111 0.000 0.715 133 K HN 0.114 nan 8.250 nan 0.000 0.439 134 M N 0.917 120.414 119.600 -0.171 0.000 2.175 134 M HA -0.155 4.324 4.480 -0.000 0.000 0.264 134 M C 2.362 178.316 176.300 -0.577 0.000 1.063 134 M CA 1.416 56.603 55.300 -0.188 0.000 1.119 134 M CB -0.279 32.345 32.600 0.040 0.000 1.377 134 M HN 0.078 nan 8.290 nan 0.000 0.415 135 K N 1.072 120.879 120.400 -0.988 0.000 2.026 135 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 135 K C 1.613 177.844 176.600 -0.615 0.000 1.048 135 K CA 1.742 57.141 56.287 -1.481 0.000 0.929 135 K CB -0.011 31.932 32.500 -0.928 0.000 0.713 135 K HN 0.346 nan 8.250 nan 0.000 0.439 136 E N 0.043 120.023 120.200 -0.366 0.000 2.058 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 136 E C 1.980 178.475 176.600 -0.174 0.000 0.997 136 E CA 1.329 57.603 56.400 -0.209 0.000 0.801 136 E CB -0.160 29.452 29.700 -0.147 0.000 0.746 136 E HN 0.458 nan 8.360 nan 0.000 0.450 137 A N 0.753 123.468 122.820 -0.176 0.000 1.902 137 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 137 A C 2.325 179.854 177.584 -0.092 0.000 1.181 137 A CA 1.675 53.645 52.037 -0.110 0.000 0.623 137 A CB -0.414 18.535 19.000 -0.084 0.000 0.818 137 A HN 0.133 nan 8.150 nan 0.000 0.443 138 S N -0.477 115.143 115.700 -0.134 0.000 2.383 138 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 138 S C 1.822 176.412 174.600 -0.017 0.000 1.026 138 S CA 1.364 59.543 58.200 -0.034 0.000 0.981 138 S CB -0.340 62.902 63.200 0.070 0.000 0.818 138 S HN 0.324 nan 8.310 nan 0.000 0.472 139 V N 1.384 121.251 119.914 -0.077 0.000 2.548 139 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 139 V C 2.569 178.646 176.094 -0.029 0.000 1.055 139 V CA 1.709 63.988 62.300 -0.034 0.000 1.065 139 V CB -0.664 31.123 31.823 -0.061 0.000 0.681 139 V HN 0.574 nan 8.190 nan 0.000 0.462 140 S N -0.191 115.481 115.700 -0.046 0.000 2.368 140 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 140 S C 1.830 176.421 174.600 -0.015 0.000 1.030 140 S CA 1.799 59.980 58.200 -0.032 0.000 0.999 140 S CB -0.401 62.776 63.200 -0.040 0.000 0.844 140 S HN 0.614 nan 8.310 nan 0.000 0.459 141 D N 1.341 121.735 120.400 -0.010 0.000 2.123 141 D HA -0.039 4.601 4.640 -0.000 0.000 0.196 141 D C 2.248 178.556 176.300 0.013 0.000 0.992 141 D CA 1.374 55.376 54.000 0.004 0.000 0.833 141 D CB -0.593 40.215 40.800 0.014 0.000 0.954 141 D HN 0.528 nan 8.370 nan 0.000 0.455 142 A N 1.096 123.928 122.820 0.020 0.000 1.933 142 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 142 A C 1.802 179.397 177.584 0.019 0.000 1.175 142 A CA 1.216 53.270 52.037 0.029 0.000 0.628 142 A CB -0.326 18.700 19.000 0.043 0.000 0.814 142 A HN 0.138 nan 8.150 nan 0.000 0.444 143 N N 0.505 119.210 118.700 0.009 0.000 2.461 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 143 N C -0.355 175.157 175.510 0.004 0.000 1.134 143 N CA 0.330 53.382 53.050 0.005 0.000 0.878 143 N CB -0.026 38.459 38.487 -0.002 0.000 0.972 143 N HN 0.382 nan 8.380 nan 0.000 0.456 144 D N 0.527 120.930 120.400 0.005 0.000 2.411 144 D HA 0.057 4.697 4.640 -0.000 0.000 0.225 144 D C 0.884 177.188 176.300 0.007 0.000 1.156 144 D CA -0.115 53.888 54.000 0.005 0.000 0.874 144 D CB 0.602 41.404 40.800 0.004 0.000 1.034 144 D HN 0.087 nan 8.370 nan 0.000 0.502 145 S N 1.790 117.494 115.700 0.006 0.000 2.603 145 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 145 S C 1.087 175.692 174.600 0.008 0.000 0.972 145 S CA -0.324 57.881 58.200 0.008 0.000 0.935 145 S CB -0.093 63.111 63.200 0.007 0.000 0.769 145 S HN 0.295 nan 8.310 nan 0.000 0.536 146 S N 1.165 116.869 115.700 0.007 0.000 2.515 146 S HA 0.431 4.901 4.470 -0.000 0.000 0.285 146 S C 1.288 175.893 174.600 0.008 0.000 1.265 146 S CA 0.524 58.727 58.200 0.006 0.000 1.079 146 S CB -0.533 62.670 63.200 0.005 0.000 0.877 146 S HN 1.498 nan 8.310 nan 0.000 0.493 147 G N 3.029 111.834 108.800 0.008 0.000 2.141 147 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 147 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 147 G C 0.126 175.033 174.900 0.012 0.000 0.984 147 G CA 0.323 45.429 45.100 0.010 0.000 0.660 147 G HN 1.689 nan 8.290 nan 0.000 0.525 148 T N -2.466 112.095 114.554 0.011 0.000 2.889 148 T HA 0.670 5.020 4.350 -0.000 0.000 0.315 148 T C -3.218 171.488 174.700 0.011 0.000 1.291 148 T CA -1.258 60.849 62.100 0.013 0.000 1.028 148 T CB 2.658 71.535 68.868 0.015 0.000 1.235 148 T HN 0.044 nan 8.240 nan 0.000 0.491 149 P HA 0.338 nan 4.420 nan 0.000 0.268 149 P C -0.264 177.042 177.300 0.010 0.000 1.205 149 P CA -0.217 62.889 63.100 0.010 0.000 0.771 149 P CB 0.573 32.280 31.700 0.011 0.000 0.858 150 S N 1.327 117.032 115.700 0.009 0.000 2.549 150 S HA 0.570 5.040 4.470 -0.000 0.000 0.279 150 S C 0.252 174.857 174.600 0.009 0.000 1.321 150 S CA 0.585 58.789 58.200 0.008 0.000 1.054 150 S CB -0.577 62.627 63.200 0.006 0.000 0.899 150 S HN 0.674 nan 8.310 nan 0.000 0.497 151 G N 2.702 111.507 108.800 0.009 0.000 2.430 151 G HA2 0.348 4.308 3.960 -0.000 0.000 0.300 151 G HA3 0.348 4.308 3.960 -0.000 0.000 0.300 151 G C -2.055 172.851 174.900 0.009 0.000 1.330 151 G CA -0.773 44.333 45.100 0.009 0.000 0.813 151 G HN 0.645 nan 8.290 nan 0.000 0.487 152 D N -1.039 119.367 120.400 0.009 0.000 2.317 152 D HA 0.522 5.162 4.640 -0.000 0.000 0.234 152 D C 0.544 176.850 176.300 0.010 0.000 1.112 152 D CA -0.388 53.617 54.000 0.008 0.000 0.840 152 D CB 0.927 41.730 40.800 0.006 0.000 1.078 152 D HN 0.361 nan 8.370 nan 0.000 0.486 153 C N 2.783 122.090 119.300 0.011 0.000 2.994 153 C HA 0.118 4.578 4.460 -0.000 0.000 0.284 153 C C 2.163 177.159 174.990 0.010 0.000 1.404 153 C CA 0.108 59.135 59.018 0.014 0.000 1.775 153 C CB -1.448 26.304 27.740 0.019 0.000 2.458 153 C HN 0.753 nan 8.230 nan 0.000 0.593 154 S N 0.792 116.494 115.700 0.005 0.000 2.400 154 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 154 S C 1.878 176.476 174.600 -0.005 0.000 1.025 154 S CA 1.956 60.155 58.200 -0.001 0.000 0.993 154 S CB -0.432 62.766 63.200 -0.003 0.000 0.808 154 S HN 0.574 nan 8.310 nan 0.000 0.478 155 S N 1.383 117.081 115.700 -0.004 0.000 2.368 155 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 155 S C 1.806 176.398 174.600 -0.012 0.000 1.029 155 S CA 0.959 59.153 58.200 -0.010 0.000 0.988 155 S CB -0.565 62.632 63.200 -0.006 0.000 0.838 155 S HN 0.579 nan 8.310 nan 0.000 0.462 156 L N 0.864 122.089 121.223 0.003 0.000 2.093 156 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 156 L C 2.701 179.580 176.870 0.014 0.000 1.085 156 L CA 1.164 56.012 54.840 0.014 0.000 0.755 156 L CB -0.530 41.549 42.059 0.034 0.000 0.904 156 L HN 0.295 nan 8.230 nan 0.000 0.435 157 S N -0.084 115.625 115.700 0.015 0.000 2.383 157 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 157 S C 2.191 176.792 174.600 0.002 0.000 1.026 157 S CA 1.070 59.282 58.200 0.021 0.000 0.981 157 S CB -0.199 63.010 63.200 0.015 0.000 0.818 157 S HN 0.484 nan 8.310 nan 0.000 0.472 158 A N 1.600 124.408 122.820 -0.020 0.000 1.902 158 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 158 A C 2.045 179.574 177.584 -0.092 0.000 1.181 158 A CA 1.707 53.719 52.037 -0.041 0.000 0.623 158 A CB -0.631 18.344 19.000 -0.041 0.000 0.818 158 A HN 0.602 nan 8.150 nan 0.000 0.443 159 E N -0.430 119.696 120.200 -0.125 0.000 2.077 159 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 159 E C 1.927 178.268 176.600 -0.432 0.000 0.989 159 E CA 1.445 57.671 56.400 -0.289 0.000 0.800 159 E CB -0.244 29.333 29.700 -0.206 0.000 0.746 159 E HN 0.449 nan 8.360 nan 0.000 0.452 160 L N 0.765 121.913 121.223 -0.125 0.000 2.012 160 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 160 L C 2.293 179.256 176.870 0.156 0.000 1.073 160 L CA 2.549 57.432 54.840 0.073 0.000 0.748 160 L CB -1.001 41.169 42.059 0.184 0.000 0.891 160 L HN 0.213 nan 8.230 nan 0.000 0.431 161 G N -1.989 106.873 108.800 0.104 0.000 2.442 161 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 161 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 161 G C 1.459 176.416 174.900 0.095 0.000 1.141 161 G CA 1.182 46.367 45.100 0.142 0.000 0.763 161 G HN 0.448 nan 8.290 nan 0.000 0.554 162 T N 0.366 114.875 114.554 -0.075 0.000 2.746 162 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 162 T C 2.099 176.777 174.700 -0.037 0.000 1.039 162 T CA 1.280 63.311 62.100 -0.115 0.000 1.142 162 T CB -0.299 68.413 68.868 -0.260 0.000 0.866 162 T HN 0.333 nan 8.240 nan 0.000 0.444 163 Y N 0.321 120.647 120.300 0.043 0.000 2.181 163 Y HA 0.007 4.557 4.550 0.000 0.000 0.288 163 Y C 2.066 177.945 175.900 -0.035 0.000 1.146 163 Y CA 0.081 58.162 58.100 -0.032 0.000 1.164 163 Y CB -1.126 37.264 38.460 -0.117 0.000 0.982 163 Y HN 0.204 nan 8.280 nan 0.000 0.515 164 F N 0.581 120.625 119.950 0.157 0.000 2.134 164 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 164 F C 2.125 177.962 175.800 0.062 0.000 1.097 164 F CA 1.699 59.753 58.000 0.090 0.000 1.264 164 F CB -0.509 38.521 39.000 0.051 0.000 1.001 164 F HN 0.038 nan 8.300 nan 0.000 0.479 165 D N -0.284 120.257 120.400 0.235 0.000 2.117 165 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 165 D C 2.363 178.728 176.300 0.108 0.000 0.987 165 D CA 1.014 55.095 54.000 0.134 0.000 0.829 165 D CB -0.402 40.446 40.800 0.080 0.000 0.961 165 D HN 0.227 nan 8.370 nan 0.000 0.460 166 R N 0.534 121.099 120.500 0.109 0.000 2.091 166 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 166 R C 2.254 178.600 176.300 0.076 0.000 1.136 166 R CA 1.373 57.525 56.100 0.088 0.000 0.959 166 R CB -0.221 30.144 30.300 0.108 0.000 0.856 166 R HN 0.118 nan 8.270 nan 0.000 0.437 167 A N 0.810 123.683 122.820 0.088 0.000 1.898 167 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 167 A C 2.321 179.962 177.584 0.095 0.000 1.181 167 A CA 1.498 53.581 52.037 0.078 0.000 0.620 167 A CB -0.544 18.500 19.000 0.074 0.000 0.819 167 A HN 0.400 nan 8.150 nan 0.000 0.442 168 A N -0.605 122.281 122.820 0.110 0.000 1.933 168 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 168 A C 2.405 180.031 177.584 0.069 0.000 1.175 168 A CA 2.003 54.094 52.037 0.090 0.000 0.628 168 A CB -0.742 18.308 19.000 0.084 0.000 0.814 168 A HN 0.433 nan 8.150 nan 0.000 0.444 169 S N -0.291 115.447 115.700 0.063 0.000 2.406 169 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 169 S C 2.191 176.821 174.600 0.050 0.000 1.020 169 S CA 0.908 59.138 58.200 0.049 0.000 0.965 169 S CB -0.297 62.927 63.200 0.041 0.000 0.798 169 S HN 0.768 nan 8.310 nan 0.000 0.488 170 A N 1.296 124.149 122.820 0.054 0.000 2.015 170 A HA -0.009 4.310 4.320 -0.000 0.000 0.219 170 A C 2.234 179.861 177.584 0.072 0.000 1.163 170 A CA 1.377 53.442 52.037 0.047 0.000 0.646 170 A CB -0.706 18.312 19.000 0.030 0.000 0.806 170 A HN 0.531 nan 8.150 nan 0.000 0.448 171 V N -3.091 116.889 119.914 0.110 0.000 3.380 171 V HA 0.167 4.287 4.120 -0.000 0.000 0.268 171 V C 0.941 177.133 176.094 0.163 0.000 1.168 171 V CA 1.103 63.520 62.300 0.194 0.000 1.156 171 V CB -0.767 31.204 31.823 0.247 0.000 0.785 171 V HN 0.389 nan 8.190 nan 0.000 0.487 172 S N 0.000 115.756 115.700 0.094 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.241 58.200 0.068 0.000 1.107 172 S CB 0.000 63.226 63.200 0.044 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517