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 1cy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAKARNCLL QHREALEKDI KTSYIMDHMI SDGFLTISEE EKVRNEPTQQ DATA SEQUENCE QRAAMLIKMI LKKDNDSYVS FYNALLHEGY KDLAALLHDG IPV 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 D N 1.703 122.044 120.400 -0.099 0.000 2.478 2 D HA 0.259 4.898 4.640 -0.001 0.000 0.234 2 D C 1.206 177.444 176.300 -0.104 0.000 1.154 2 D CA 1.008 54.946 54.000 -0.103 0.000 0.874 2 D CB 1.214 41.934 40.800 -0.133 0.000 1.198 2 D HN 0.766 nan 8.370 nan 0.000 0.455 3 A N 3.127 125.902 122.820 -0.076 0.000 1.978 3 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 3 A C 1.951 179.490 177.584 -0.075 0.000 1.170 3 A CA 1.736 53.736 52.037 -0.061 0.000 0.636 3 A CB -0.388 18.585 19.000 -0.045 0.000 0.810 3 A HN 0.608 nan 8.150 nan 0.000 0.448 4 K N -0.387 119.953 120.400 -0.101 0.000 2.057 4 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 4 K C 2.144 178.658 176.600 -0.144 0.000 1.049 4 K CA 1.242 57.464 56.287 -0.108 0.000 0.931 4 K CB -0.307 32.120 32.500 -0.121 0.000 0.714 4 K HN 0.389 nan 8.250 nan 0.000 0.440 5 A N 1.313 123.974 122.820 -0.264 0.000 1.872 5 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 5 A C 2.145 179.658 177.584 -0.119 0.000 1.187 5 A CA 1.335 53.090 52.037 -0.468 0.000 0.614 5 A CB -0.565 17.855 19.000 -0.967 0.000 0.826 5 A HN 0.341 nan 8.150 nan 0.000 0.442 6 R N 0.147 120.605 120.500 -0.069 0.000 2.083 6 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 6 R C 1.840 178.162 176.300 0.038 0.000 1.137 6 R CA 1.980 58.093 56.100 0.021 0.000 0.951 6 R CB -0.505 29.794 30.300 -0.003 0.000 0.851 6 R HN 0.728 nan 8.270 nan 0.000 0.434 7 N N -0.452 118.251 118.700 0.005 0.000 2.223 7 N HA -0.185 4.554 4.740 -0.001 0.000 0.185 7 N C 1.951 177.480 175.510 0.033 0.000 1.016 7 N CA 1.007 54.061 53.050 0.006 0.000 0.863 7 N CB -0.169 38.310 38.487 -0.014 0.000 0.983 7 N HN 0.280 nan 8.380 nan 0.000 0.429 8 C N 0.806 120.155 119.300 0.081 0.000 2.453 8 C HA 0.034 4.494 4.460 -0.001 0.000 0.277 8 C C 2.477 177.619 174.990 0.254 0.000 1.262 8 C CA 0.365 59.491 59.018 0.180 0.000 1.718 8 C CB -1.125 26.762 27.740 0.245 0.000 2.031 8 C HN 0.413 nan 8.230 nan 0.000 0.480 9 L N 0.369 121.752 121.223 0.268 0.000 2.013 9 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 9 L C 2.596 179.545 176.870 0.132 0.000 1.073 9 L CA 1.613 56.590 54.840 0.229 0.000 0.753 9 L CB -0.636 41.545 42.059 0.204 0.000 0.890 9 L HN 0.413 nan 8.230 nan 0.000 0.432 10 L N -0.776 120.492 121.223 0.074 0.000 2.046 10 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 10 L C 2.701 179.561 176.870 -0.017 0.000 1.077 10 L CA 1.309 56.164 54.840 0.025 0.000 0.747 10 L CB -0.548 41.516 42.059 0.008 0.000 0.896 10 L HN 0.394 nan 8.230 nan 0.000 0.432 11 Q N -0.534 119.220 119.800 -0.077 0.000 2.135 11 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 11 Q C 1.320 177.136 176.000 -0.307 0.000 0.981 11 Q CA 1.429 57.083 55.803 -0.248 0.000 0.856 11 Q CB 0.150 28.638 28.738 -0.416 0.000 0.902 11 Q HN 0.575 nan 8.270 nan 0.000 0.425 12 H N -1.268 117.835 119.070 0.054 0.000 2.592 12 H HA 0.155 4.710 4.556 -0.002 0.000 0.279 12 H C 1.243 176.599 175.328 0.047 0.000 1.089 12 H CA -0.026 56.054 56.048 0.053 0.000 1.150 12 H CB 0.414 30.217 29.762 0.068 0.000 1.575 12 H HN 0.280 nan 8.280 nan 0.000 0.547 13 R N 1.522 122.087 120.500 0.109 0.000 2.083 13 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 13 R C 1.902 178.240 176.300 0.064 0.000 1.137 13 R CA 1.761 57.908 56.100 0.078 0.000 0.951 13 R CB 0.160 30.484 30.300 0.040 0.000 0.851 13 R HN 0.284 nan 8.270 nan 0.000 0.434 14 E N -0.527 119.705 120.200 0.053 0.000 2.077 14 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 14 E C 1.815 178.443 176.600 0.047 0.000 0.989 14 E CA 1.183 57.607 56.400 0.041 0.000 0.800 14 E CB -0.084 29.635 29.700 0.033 0.000 0.746 14 E HN 0.515 nan 8.360 nan 0.000 0.452 15 A N 0.782 123.644 122.820 0.069 0.000 1.898 15 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 15 A C 2.157 179.764 177.584 0.038 0.000 1.181 15 A CA 1.019 53.092 52.037 0.059 0.000 0.620 15 A CB -0.659 18.390 19.000 0.081 0.000 0.819 15 A HN 0.254 nan 8.150 nan 0.000 0.442 16 L N -0.629 120.627 121.223 0.055 0.000 2.012 16 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 16 L C 2.601 179.475 176.870 0.006 0.000 1.073 16 L CA 1.972 56.833 54.840 0.035 0.000 0.748 16 L CB -0.606 41.517 42.059 0.106 0.000 0.891 16 L HN 0.478 nan 8.230 nan 0.000 0.431 17 E N -0.312 119.899 120.200 0.019 0.000 2.152 17 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 17 E C 2.095 178.696 176.600 0.002 0.000 0.983 17 E CA 0.684 57.087 56.400 0.006 0.000 0.818 17 E CB 0.038 29.744 29.700 0.010 0.000 0.758 17 E HN 0.315 nan 8.360 nan 0.000 0.467 18 K N 0.706 121.112 120.400 0.010 0.000 2.057 18 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 18 K C 0.994 177.602 176.600 0.013 0.000 1.049 18 K CA 1.806 58.102 56.287 0.015 0.000 0.931 18 K CB 0.257 32.771 32.500 0.023 0.000 0.714 18 K HN -0.009 nan 8.250 nan 0.000 0.440 19 D N -0.447 119.951 120.400 -0.004 0.000 2.379 19 D HA 0.110 4.749 4.640 -0.001 0.000 0.218 19 D C 0.239 176.511 176.300 -0.047 0.000 1.006 19 D CA 0.196 54.201 54.000 0.009 0.000 0.893 19 D CB 0.347 41.157 40.800 0.016 0.000 1.019 19 D HN 0.115 nan 8.370 nan 0.000 0.503 20 I N 1.970 122.430 120.570 -0.183 0.000 2.517 20 I HA 0.019 4.189 4.170 -0.001 0.000 0.285 20 I C 0.372 176.440 176.117 -0.082 0.000 1.106 20 I CA -0.032 61.050 61.300 -0.364 0.000 1.402 20 I CB 0.524 38.337 38.000 -0.311 0.000 1.399 20 I HN -0.353 nan 8.210 nan 0.000 0.535 21 K N 4.258 124.697 120.400 0.064 0.000 2.276 21 K HA 0.150 4.470 4.320 -0.001 0.000 0.283 21 K C 1.163 177.848 176.600 0.141 0.000 1.044 21 K CA -0.214 56.161 56.287 0.146 0.000 0.944 21 K CB 1.081 33.727 32.500 0.244 0.000 1.012 21 K HN 0.662 nan 8.250 nan 0.000 0.472 22 T N -2.155 112.457 114.554 0.098 0.000 3.043 22 T HA -0.132 4.218 4.350 -0.001 0.000 0.263 22 T C 1.992 176.753 174.700 0.101 0.000 1.094 22 T CA 0.957 63.111 62.100 0.090 0.000 1.127 22 T CB 0.084 68.983 68.868 0.050 0.000 0.905 22 T HN 0.462 nan 8.240 nan 0.000 0.490 23 S N 0.696 116.436 115.700 0.067 0.000 2.356 23 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 23 S C 1.828 176.385 174.600 -0.073 0.000 1.032 23 S CA 0.801 58.964 58.200 -0.062 0.000 1.005 23 S CB -0.775 62.298 63.200 -0.212 0.000 0.867 23 S HN 0.636 nan 8.310 nan 0.000 0.449 24 Y N 1.225 121.587 120.300 0.102 0.000 2.220 24 Y HA 0.175 4.727 4.550 0.003 0.000 0.291 24 Y C 2.348 178.337 175.900 0.148 0.000 1.129 24 Y CA 1.013 59.180 58.100 0.113 0.000 1.161 24 Y CB -0.379 38.142 38.460 0.102 0.000 0.997 24 Y HN 0.230 nan 8.280 nan 0.000 0.522 25 I N -0.338 120.419 120.570 0.312 0.000 2.151 25 I HA -0.391 3.778 4.170 -0.001 0.000 0.243 25 I C 2.276 178.536 176.117 0.239 0.000 1.080 25 I CA 1.662 63.108 61.300 0.243 0.000 1.339 25 I CB -0.349 37.774 38.000 0.206 0.000 1.039 25 I HN 0.306 nan 8.210 nan 0.000 0.409 26 M N -0.342 119.365 119.600 0.179 0.000 2.132 26 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 26 M C 1.733 178.115 176.300 0.136 0.000 1.065 26 M CA 1.540 56.926 55.300 0.143 0.000 1.122 26 M CB -0.538 32.111 32.600 0.082 0.000 1.365 26 M HN 0.176 nan 8.290 nan 0.000 0.411 27 D N -0.727 119.742 120.400 0.116 0.000 2.178 27 D HA -0.166 4.474 4.640 -0.001 0.000 0.202 27 D C 1.719 178.095 176.300 0.127 0.000 0.974 27 D CA 1.265 55.318 54.000 0.088 0.000 0.841 27 D CB -0.388 40.440 40.800 0.047 0.000 0.953 27 D HN 0.487 nan 8.370 nan 0.000 0.478 28 H N 0.019 119.157 119.070 0.113 0.000 2.321 28 H HA -0.012 4.542 4.556 -0.003 0.000 0.300 28 H C 2.164 177.575 175.328 0.139 0.000 1.087 28 H CA 1.560 57.680 56.048 0.121 0.000 1.319 28 H CB 0.078 29.926 29.762 0.144 0.000 1.379 28 H HN 0.011 nan 8.280 nan 0.000 0.501 29 M N -0.521 119.280 119.600 0.335 0.000 2.175 29 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 29 M C 2.190 178.602 176.300 0.187 0.000 1.063 29 M CA 1.221 56.707 55.300 0.310 0.000 1.119 29 M CB 0.011 32.789 32.600 0.296 0.000 1.377 29 M HN 0.319 nan 8.290 nan 0.000 0.415 30 I N -0.570 120.068 120.570 0.114 0.000 2.252 30 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 30 I C 2.763 178.881 176.117 0.002 0.000 1.102 30 I CA 1.253 62.580 61.300 0.045 0.000 1.385 30 I CB -0.447 37.570 38.000 0.030 0.000 1.064 30 I HN 0.293 nan 8.210 nan 0.000 0.414 31 S N 0.607 116.300 115.700 -0.012 0.000 2.382 31 S HA -0.242 4.227 4.470 -0.001 0.000 0.228 31 S C 1.708 176.272 174.600 -0.059 0.000 1.027 31 S CA 1.949 60.115 58.200 -0.057 0.000 0.991 31 S CB -0.317 62.821 63.200 -0.104 0.000 0.823 31 S HN 0.362 nan 8.310 nan 0.000 0.469 32 D N 0.355 120.746 120.400 -0.015 0.000 2.178 32 D HA 0.123 4.763 4.640 -0.001 0.000 0.201 32 D C 1.514 177.783 176.300 -0.051 0.000 0.980 32 D CA 1.454 55.510 54.000 0.093 0.000 0.842 32 D CB -0.362 40.652 40.800 0.356 0.000 0.948 32 D HN 0.630 nan 8.370 nan 0.000 0.472 33 G N -1.400 107.308 108.800 -0.154 0.000 2.154 33 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.186 33 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.186 33 G C 0.441 174.977 174.900 -0.608 0.000 1.000 33 G CA -0.147 44.695 45.100 -0.431 0.000 0.664 33 G HN 0.283 nan 8.290 nan 0.000 0.513 34 F N -0.566 119.421 119.950 0.062 0.000 2.724 34 F HA 0.656 5.182 4.527 -0.002 0.000 0.310 34 F C 0.387 176.225 175.800 0.063 0.000 1.107 34 F CA -0.437 57.605 58.000 0.069 0.000 1.218 34 F CB 1.073 40.132 39.000 0.098 0.000 1.042 34 F HN 0.183 nan 8.300 nan 0.000 0.540 35 L N 0.690 122.005 121.223 0.152 0.000 2.436 35 L HA 0.596 4.936 4.340 -0.001 0.000 0.268 35 L C 0.065 176.963 176.870 0.046 0.000 0.974 35 L CA -0.397 54.504 54.840 0.102 0.000 0.826 35 L CB 1.667 43.793 42.059 0.112 0.000 1.291 35 L HN 0.086 nan 8.230 nan 0.000 0.406 36 T N 1.173 115.745 114.554 0.030 0.000 2.902 36 T HA 0.345 4.695 4.350 -0.001 0.000 0.280 36 T C 1.658 176.364 174.700 0.009 0.000 0.992 36 T CA -0.081 62.025 62.100 0.009 0.000 1.015 36 T CB 0.733 69.603 68.868 0.004 0.000 1.044 36 T HN 0.687 nan 8.240 nan 0.000 0.520 37 I N -0.714 119.857 120.570 0.001 0.000 2.493 37 I HA -0.055 4.115 4.170 -0.001 0.000 0.254 37 I C 2.151 178.268 176.117 0.000 0.000 1.160 37 I CA 0.949 62.249 61.300 0.000 0.000 1.445 37 I CB -0.707 37.290 38.000 -0.005 0.000 1.086 37 I HN 0.506 nan 8.210 nan 0.000 0.433 38 S N 1.037 116.737 115.700 0.000 0.000 2.387 38 S HA -0.108 4.362 4.470 -0.001 0.000 0.226 38 S C 1.835 176.436 174.600 0.002 0.000 1.026 38 S CA 1.309 59.509 58.200 -0.000 0.000 0.972 38 S CB -0.225 62.974 63.200 -0.001 0.000 0.814 38 S HN 0.565 nan 8.310 nan 0.000 0.477 39 E N 1.070 121.273 120.200 0.005 0.000 2.077 39 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 39 E C 2.167 178.770 176.600 0.005 0.000 0.989 39 E CA 0.978 57.381 56.400 0.006 0.000 0.800 39 E CB -0.104 29.602 29.700 0.011 0.000 0.746 39 E HN 0.565 nan 8.360 nan 0.000 0.452 40 E N 1.014 121.219 120.200 0.009 0.000 2.058 40 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 40 E C 2.173 178.774 176.600 0.002 0.000 0.997 40 E CA 1.011 57.416 56.400 0.009 0.000 0.801 40 E CB 0.063 29.770 29.700 0.011 0.000 0.746 40 E HN 0.118 nan 8.360 nan 0.000 0.450 41 E N 1.006 121.205 120.200 -0.001 0.000 2.110 41 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 41 E C 2.005 178.604 176.600 -0.003 0.000 0.988 41 E CA 1.082 57.480 56.400 -0.003 0.000 0.804 41 E CB -0.051 29.647 29.700 -0.004 0.000 0.745 41 E HN 0.177 nan 8.360 nan 0.000 0.458 42 K N 0.179 120.578 120.400 -0.002 0.000 2.032 42 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 42 K C 2.176 178.774 176.600 -0.003 0.000 1.048 42 K CA 1.452 57.737 56.287 -0.003 0.000 0.927 42 K CB 0.015 32.513 32.500 -0.004 0.000 0.712 42 K HN -0.027 nan 8.250 nan 0.000 0.441 43 V N 1.259 121.171 119.914 -0.003 0.000 2.295 43 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 43 V C 2.445 178.539 176.094 -0.001 0.000 1.049 43 V CA 2.060 64.359 62.300 -0.003 0.000 1.024 43 V CB -0.602 31.221 31.823 -0.001 0.000 0.648 43 V HN 0.359 nan 8.190 nan 0.000 0.447 44 R N 1.321 121.820 120.500 -0.002 0.000 2.159 44 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 44 R C 1.851 178.150 176.300 -0.003 0.000 1.131 44 R CA 1.937 58.035 56.100 -0.003 0.000 0.982 44 R CB -1.167 29.128 30.300 -0.008 0.000 0.868 44 R HN 0.620 nan 8.270 nan 0.000 0.453 45 N N 0.391 119.090 118.700 -0.002 0.000 2.459 45 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 45 N C -0.491 175.019 175.510 -0.000 0.000 1.046 45 N CA 0.368 53.417 53.050 -0.002 0.000 0.904 45 N CB 0.103 38.588 38.487 -0.002 0.000 0.964 45 N HN 0.173 nan 8.380 nan 0.000 0.444 46 E N 0.469 120.669 120.200 -0.000 0.000 2.392 46 E HA 0.032 4.382 4.350 -0.001 0.000 0.264 46 E C -1.851 174.751 176.600 0.003 0.000 1.024 46 E CA -1.297 55.104 56.400 0.001 0.000 0.903 46 E CB 0.774 30.475 29.700 0.001 0.000 0.963 46 E HN 0.329 nan 8.360 nan 0.000 0.432 47 P HA 0.050 nan 4.420 nan 0.000 0.263 47 P C -0.423 176.882 177.300 0.008 0.000 1.448 47 P CA 0.193 63.296 63.100 0.005 0.000 0.983 47 P CB 0.424 32.127 31.700 0.004 0.000 1.481 48 T N -5.395 109.164 114.554 0.009 0.000 2.821 48 T HA 0.180 4.530 4.350 -0.001 0.000 0.306 48 T C 0.883 175.592 174.700 0.015 0.000 1.313 48 T CA -0.620 61.487 62.100 0.012 0.000 1.012 48 T CB 1.904 70.779 68.868 0.011 0.000 1.298 48 T HN -0.117 nan 8.240 nan 0.000 0.502 49 Q N 0.007 119.819 119.800 0.020 0.000 2.050 49 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 49 Q C 1.906 177.917 176.000 0.018 0.000 0.980 49 Q CA 1.513 57.331 55.803 0.025 0.000 0.840 49 Q CB -0.156 28.603 28.738 0.035 0.000 0.898 49 Q HN 0.748 nan 8.270 nan 0.000 0.424 50 Q N 0.281 120.091 119.800 0.016 0.000 2.124 50 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 50 Q C 1.919 177.923 176.000 0.007 0.000 0.977 50 Q CA 1.746 57.555 55.803 0.011 0.000 0.850 50 Q CB 0.003 28.748 28.738 0.011 0.000 0.901 50 Q HN 0.570 nan 8.270 nan 0.000 0.429 51 Q N -0.563 119.241 119.800 0.007 0.000 2.172 51 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 51 Q C 2.170 178.170 176.000 0.001 0.000 0.964 51 Q CA 0.726 56.531 55.803 0.003 0.000 0.855 51 Q CB 0.051 28.791 28.738 0.003 0.000 0.918 51 Q HN 0.312 nan 8.270 nan 0.000 0.444 52 R N 0.289 120.791 120.500 0.004 0.000 2.075 52 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 52 R C 2.264 178.564 176.300 -0.001 0.000 1.126 52 R CA 1.191 57.293 56.100 0.004 0.000 0.963 52 R CB -0.340 29.966 30.300 0.010 0.000 0.858 52 R HN 0.165 nan 8.270 nan 0.000 0.435 53 A N 1.392 124.212 122.820 0.001 0.000 1.930 53 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 53 A C 2.392 179.966 177.584 -0.017 0.000 1.175 53 A CA 1.548 53.582 52.037 -0.006 0.000 0.627 53 A CB -0.555 18.442 19.000 -0.006 0.000 0.815 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 A N -0.527 122.286 122.820 -0.012 0.000 1.908 54 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 54 A C 2.279 179.848 177.584 -0.026 0.000 1.181 54 A CA 1.967 53.995 52.037 -0.016 0.000 0.627 54 A CB -0.534 18.461 19.000 -0.008 0.000 0.818 54 A HN 0.630 nan 8.150 nan 0.000 0.445 55 M N -1.118 118.470 119.600 -0.022 0.000 2.132 55 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 55 M C 2.023 178.297 176.300 -0.043 0.000 1.065 55 M CA 1.814 57.099 55.300 -0.025 0.000 1.122 55 M CB -0.175 32.415 32.600 -0.016 0.000 1.365 55 M HN 0.384 nan 8.290 nan 0.000 0.411 56 L N 0.967 122.160 121.223 -0.050 0.000 2.012 56 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 56 L C 2.096 178.869 176.870 -0.162 0.000 1.073 56 L CA 1.766 56.554 54.840 -0.086 0.000 0.748 56 L CB -0.762 41.260 42.059 -0.063 0.000 0.891 56 L HN 0.337 nan 8.230 nan 0.000 0.431 57 I N -0.154 120.326 120.570 -0.151 0.000 2.315 57 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 57 I C 2.472 178.513 176.117 -0.125 0.000 1.117 57 I CA 1.319 62.507 61.300 -0.187 0.000 1.404 57 I CB -1.298 36.641 38.000 -0.102 0.000 1.071 57 I HN 0.449 nan 8.210 nan 0.000 0.419 58 K N 0.921 121.275 120.400 -0.077 0.000 2.074 58 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 58 K C 2.216 178.783 176.600 -0.056 0.000 1.048 58 K CA 1.613 57.869 56.287 -0.051 0.000 0.926 58 K CB -0.047 32.432 32.500 -0.034 0.000 0.713 58 K HN 0.175 nan 8.250 nan 0.000 0.444 59 M N 0.303 119.863 119.600 -0.068 0.000 2.099 59 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 59 M C 2.183 178.441 176.300 -0.069 0.000 1.067 59 M CA 1.494 56.761 55.300 -0.056 0.000 1.124 59 M CB -0.229 32.340 32.600 -0.051 0.000 1.353 59 M HN 0.152 nan 8.290 nan 0.000 0.410 60 I N 0.288 120.776 120.570 -0.137 0.000 2.286 60 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 60 I C 2.152 178.225 176.117 -0.073 0.000 1.115 60 I CA 1.172 62.376 61.300 -0.161 0.000 1.392 60 I CB -0.356 37.392 38.000 -0.420 0.000 1.065 60 I HN 0.265 nan 8.210 nan 0.000 0.418 61 L N 0.929 122.114 121.223 -0.064 0.000 2.261 61 L HA -0.202 4.138 4.340 -0.001 0.000 0.216 61 L C 2.097 178.967 176.870 0.000 0.000 1.114 61 L CA 1.257 56.089 54.840 -0.013 0.000 0.777 61 L CB -0.392 41.659 42.059 -0.014 0.000 0.910 61 L HN 0.344 nan 8.230 nan 0.000 0.440 62 K N -0.718 119.678 120.400 -0.006 0.000 2.374 62 K HA 0.151 4.471 4.320 -0.001 0.000 0.196 62 K C 0.393 177.002 176.600 0.016 0.000 1.023 62 K CA -0.005 56.284 56.287 0.003 0.000 1.103 62 K CB 0.423 32.922 32.500 -0.001 0.000 0.848 62 K HN 0.232 nan 8.250 nan 0.000 0.528 63 K N 1.639 122.053 120.400 0.024 0.000 2.526 63 K HA 0.092 4.411 4.320 -0.001 0.000 0.256 63 K C -0.203 176.428 176.600 0.052 0.000 1.035 63 K CA -0.699 55.615 56.287 0.046 0.000 1.011 63 K CB 0.530 33.065 32.500 0.059 0.000 1.343 63 K HN 0.031 nan 8.250 nan 0.000 0.510 64 D N -0.818 119.622 120.400 0.067 0.000 2.529 64 D HA 0.079 4.718 4.640 -0.001 0.000 0.273 64 D C 0.485 176.813 176.300 0.047 0.000 1.197 64 D CA -0.455 53.575 54.000 0.050 0.000 1.070 64 D CB 0.102 40.937 40.800 0.059 0.000 1.134 64 D HN 0.230 nan 8.370 nan 0.000 0.590 65 N N 0.043 118.750 118.700 0.011 0.000 2.149 65 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 65 N C 1.140 176.644 175.510 -0.010 0.000 1.019 65 N CA 1.473 54.514 53.050 -0.015 0.000 0.857 65 N CB -0.396 38.059 38.487 -0.053 0.000 0.997 65 N HN 0.621 nan 8.380 nan 0.000 0.426 66 D N -0.295 120.070 120.400 -0.058 0.000 2.178 66 D HA -0.030 4.609 4.640 -0.001 0.000 0.202 66 D C 1.335 177.372 176.300 -0.439 0.000 0.974 66 D CA 0.751 54.598 54.000 -0.256 0.000 0.841 66 D CB -0.358 40.317 40.800 -0.208 0.000 0.953 66 D HN 0.064 nan 8.370 nan 0.000 0.478 67 S N -0.038 115.578 115.700 -0.140 0.000 2.387 67 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 67 S C 1.691 176.347 174.600 0.093 0.000 1.026 67 S CA 0.325 58.519 58.200 -0.009 0.000 0.972 67 S CB -0.592 62.681 63.200 0.121 0.000 0.814 67 S HN 0.345 nan 8.310 nan 0.000 0.477 68 Y N 2.704 123.007 120.300 0.005 0.000 2.128 68 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 68 Y C 2.180 178.149 175.900 0.116 0.000 1.154 68 Y CA 1.247 59.401 58.100 0.090 0.000 1.149 68 Y CB -0.591 37.892 38.460 0.038 0.000 0.976 68 Y HN 0.026 nan 8.280 nan 0.000 0.505 69 V N -0.861 119.185 119.914 0.220 0.000 2.407 69 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 69 V C 2.625 178.783 176.094 0.107 0.000 1.055 69 V CA 1.994 64.377 62.300 0.137 0.000 1.049 69 V CB -0.997 30.845 31.823 0.032 0.000 0.662 69 V HN 0.506 nan 8.190 nan 0.000 0.455 70 S N -0.533 115.168 115.700 0.002 0.000 2.368 70 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 70 S C 1.923 176.645 174.600 0.202 0.000 1.030 70 S CA 1.738 60.001 58.200 0.104 0.000 0.999 70 S CB -0.424 62.824 63.200 0.081 0.000 0.844 70 S HN 0.561 nan 8.310 nan 0.000 0.459 71 F N 1.472 121.433 119.950 0.017 0.000 2.095 71 F HA -0.093 4.437 4.527 0.005 0.000 0.298 71 F C 2.003 177.759 175.800 -0.074 0.000 1.104 71 F CA 1.775 59.754 58.000 -0.034 0.000 1.232 71 F CB -1.249 37.694 39.000 -0.096 0.000 0.987 71 F HN 0.421 nan 8.300 nan 0.000 0.475 72 Y N 1.441 121.552 120.300 -0.315 0.000 2.128 72 Y HA -0.302 4.247 4.550 -0.002 0.000 0.284 72 Y C 2.296 178.019 175.900 -0.295 0.000 1.154 72 Y CA 2.354 60.223 58.100 -0.385 0.000 1.149 72 Y CB -0.863 37.454 38.460 -0.237 0.000 0.976 72 Y HN 0.067 nan 8.280 nan 0.000 0.505 73 N N 0.421 119.044 118.700 -0.128 0.000 2.188 73 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 73 N C 1.950 177.221 175.510 -0.397 0.000 1.018 73 N CA 1.337 54.259 53.050 -0.215 0.000 0.858 73 N CB -0.712 37.849 38.487 0.123 0.000 0.989 73 N HN 0.550 nan 8.380 nan 0.000 0.426 74 A N 1.081 123.663 122.820 -0.397 0.000 1.898 74 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 74 A C 2.342 179.701 177.584 -0.375 0.000 1.181 74 A CA 0.823 52.513 52.037 -0.578 0.000 0.620 74 A CB -0.674 18.206 19.000 -0.200 0.000 0.819 74 A HN 0.204 nan 8.150 nan 0.000 0.442 75 L N -0.661 120.301 121.223 -0.436 0.000 2.046 75 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 75 L C 2.573 179.255 176.870 -0.314 0.000 1.077 75 L CA 1.099 55.736 54.840 -0.339 0.000 0.747 75 L CB -0.581 41.160 42.059 -0.529 0.000 0.896 75 L HN 0.366 nan 8.230 nan 0.000 0.432 76 L N -1.052 119.866 121.223 -0.508 0.000 2.079 76 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 76 L C 2.608 179.260 176.870 -0.363 0.000 1.081 76 L CA 1.106 55.644 54.840 -0.503 0.000 0.752 76 L CB -0.589 41.045 42.059 -0.707 0.000 0.896 76 L HN 0.409 nan 8.230 nan 0.000 0.433 77 H N -0.908 118.004 119.070 -0.264 0.000 2.547 77 H HA 0.101 4.656 4.556 -0.002 0.000 0.272 77 H C 1.030 176.268 175.328 -0.150 0.000 0.971 77 H CA 0.613 56.554 56.048 -0.179 0.000 1.245 77 H CB 0.604 30.270 29.762 -0.160 0.000 1.440 77 H HN 0.291 nan 8.280 nan 0.000 0.540 78 E N -0.307 119.858 120.200 -0.059 0.000 2.651 78 E HA 0.240 4.590 4.350 -0.001 0.000 0.208 78 E C 0.601 177.064 176.600 -0.229 0.000 0.997 78 E CA 0.135 56.498 56.400 -0.062 0.000 1.020 78 E CB 1.015 30.755 29.700 0.067 0.000 1.052 78 E HN 0.511 nan 8.360 nan 0.000 0.465 79 G N 1.171 109.787 108.800 -0.307 0.000 2.143 79 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.175 79 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.175 79 G C -0.194 174.269 174.900 -0.729 0.000 1.004 79 G CA -0.487 44.303 45.100 -0.518 0.000 0.671 79 G HN 0.208 nan 8.290 nan 0.000 0.512 80 Y N 0.296 120.497 120.300 -0.165 0.000 2.517 80 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 80 Y C 1.619 177.390 175.900 -0.214 0.000 0.917 80 Y CA -0.739 57.258 58.100 -0.171 0.000 1.131 80 Y CB 0.508 38.861 38.460 -0.179 0.000 1.175 80 Y HN 0.171 nan 8.280 nan 0.000 0.620 81 K N 0.338 120.664 120.400 -0.124 0.000 2.209 81 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 81 K C 1.478 178.012 176.600 -0.110 0.000 1.048 81 K CA 1.724 57.918 56.287 -0.155 0.000 0.940 81 K CB 0.060 32.470 32.500 -0.150 0.000 0.729 81 K HN 0.531 nan 8.250 nan 0.000 0.451 82 D N 1.385 121.746 120.400 -0.065 0.000 2.097 82 D HA -0.214 4.426 4.640 -0.001 0.000 0.195 82 D C 1.855 178.120 176.300 -0.059 0.000 0.989 82 D CA 1.294 55.266 54.000 -0.047 0.000 0.827 82 D CB -0.595 40.194 40.800 -0.018 0.000 0.966 82 D HN 0.211 nan 8.370 nan 0.000 0.456 83 L N 0.415 121.608 121.223 -0.050 0.000 2.109 83 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 83 L C 2.904 179.693 176.870 -0.135 0.000 1.086 83 L CA 0.942 55.724 54.840 -0.096 0.000 0.760 83 L CB -0.578 41.417 42.059 -0.106 0.000 0.910 83 L HN 0.052 nan 8.230 nan 0.000 0.437 84 A N 0.520 123.231 122.820 -0.182 0.000 1.940 84 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 84 A C 2.545 180.149 177.584 0.034 0.000 1.176 84 A CA 1.837 53.748 52.037 -0.210 0.000 0.631 84 A CB -0.656 18.014 19.000 -0.551 0.000 0.814 84 A HN 0.403 nan 8.150 nan 0.000 0.446 85 A N -0.310 122.496 122.820 -0.022 0.000 1.972 85 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 85 A C 2.099 179.700 177.584 0.029 0.000 1.169 85 A CA 1.429 53.481 52.037 0.025 0.000 0.635 85 A CB -0.552 18.428 19.000 -0.032 0.000 0.810 85 A HN 0.504 nan 8.150 nan 0.000 0.446 86 L N -0.989 120.185 121.223 -0.083 0.000 2.141 86 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 86 L C 2.107 178.915 176.870 -0.104 0.000 1.094 86 L CA 0.792 55.476 54.840 -0.261 0.000 0.763 86 L CB -0.409 41.248 42.059 -0.670 0.000 0.908 86 L HN 0.334 nan 8.230 nan 0.000 0.437 87 L N -1.338 119.919 121.223 0.057 0.000 2.529 87 L HA -0.058 4.282 4.340 -0.001 0.000 0.223 87 L C 2.507 179.509 176.870 0.220 0.000 1.113 87 L CA 0.070 55.029 54.840 0.197 0.000 0.861 87 L CB -0.682 41.470 42.059 0.156 0.000 1.012 87 L HN 0.365 nan 8.230 nan 0.000 0.461 88 H N 1.321 120.475 119.070 0.140 0.000 2.319 88 H HA -0.225 4.331 4.556 -0.001 0.000 0.297 88 H C 1.089 176.400 175.328 -0.028 0.000 1.097 88 H CA 2.141 58.194 56.048 0.008 0.000 1.285 88 H CB 0.279 30.100 29.762 0.099 0.000 1.368 88 H HN 0.299 nan 8.280 nan 0.000 0.495 89 D N -0.310 120.061 120.400 -0.049 0.000 2.350 89 D HA -0.037 4.603 4.640 -0.001 0.000 0.216 89 D C 1.991 178.214 176.300 -0.128 0.000 0.968 89 D CA 0.909 54.834 54.000 -0.124 0.000 0.894 89 D CB -0.517 40.312 40.800 0.047 0.000 0.909 89 D HN 0.569 nan 8.370 nan 0.000 0.520 90 G N -0.006 108.761 108.800 -0.054 0.000 2.985 90 G HA2 0.061 4.020 3.960 -0.001 0.000 0.209 90 G HA3 0.061 4.020 3.960 -0.001 0.000 0.209 90 G C 0.763 175.481 174.900 -0.303 0.000 1.165 90 G CA -0.349 44.691 45.100 -0.100 0.000 0.776 90 G HN 0.201 nan 8.290 nan 0.000 0.541 91 I N 1.461 121.877 120.570 -0.256 0.000 2.741 91 I HA 0.016 4.186 4.170 -0.001 0.000 0.288 91 I C -0.918 175.017 176.117 -0.303 0.000 1.192 91 I CA -1.260 59.870 61.300 -0.283 0.000 1.426 91 I CB 1.507 39.303 38.000 -0.340 0.000 1.367 91 I HN -0.006 nan 8.210 nan 0.000 0.563 92 P HA -0.118 nan 4.420 nan 0.000 0.217 92 P C 0.213 177.417 177.300 -0.160 0.000 1.148 92 P CA 1.288 64.243 63.100 -0.242 0.000 0.828 92 P CB 0.121 31.703 31.700 -0.197 0.000 0.783 93 V N 0.000 119.829 119.914 -0.141 0.000 2.409 93 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 93 V CA 0.000 nan 62.300 nan 0.000 1.235 93 V CB 0.000 nan 31.823 nan 0.000 1.184 93 V HN 0.000 nan 8.190 nan 0.000 0.556