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 2dtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHAXXXX XXXXXXHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.057 122.472 120.400 0.025 0.000 2.324 2 K HA 0.703 5.026 4.320 0.005 0.000 0.253 2 K C -1.127 175.493 176.600 0.033 0.000 0.932 2 K CA -0.728 55.577 56.287 0.030 0.000 0.799 2 K CB 2.355 34.877 32.500 0.037 0.000 1.154 2 K HN 0.682 nan 8.250 nan 0.000 0.425 3 S N 2.550 118.269 115.700 0.032 0.000 2.532 3 S HA 0.681 5.154 4.470 0.005 0.000 0.299 3 S C -0.650 173.977 174.600 0.045 0.000 1.105 3 S CA -1.121 57.101 58.200 0.035 0.000 1.018 3 S CB 1.670 64.882 63.200 0.021 0.000 1.021 3 S HN 0.575 nan 8.310 nan 0.000 0.483 4 R N 0.816 121.354 120.500 0.062 0.000 2.808 4 R HA 0.727 5.070 4.340 0.005 0.000 0.272 4 R C -0.799 175.564 176.300 0.106 0.000 0.995 4 R CA -0.847 55.302 56.100 0.081 0.000 0.917 4 R CB 1.526 31.882 30.300 0.094 0.000 1.217 4 R HN 0.857 nan 8.270 nan 0.000 0.471 5 I N -1.252 119.397 120.570 0.132 0.000 2.562 5 I HA 0.650 4.822 4.170 0.005 0.000 0.301 5 I C -0.691 175.593 176.117 0.279 0.000 1.003 5 I CA -0.770 60.667 61.300 0.229 0.000 1.127 5 I CB 1.553 39.650 38.000 0.161 0.000 1.304 5 I HN 0.389 nan 8.210 nan 0.000 0.446 6 I N 5.691 126.469 120.570 0.346 0.000 2.498 6 I HA 0.566 4.739 4.170 0.005 0.000 0.290 6 I C -0.642 175.555 176.117 0.134 0.000 1.032 6 I CA -1.102 60.325 61.300 0.211 0.000 1.073 6 I CB 2.162 40.254 38.000 0.153 0.000 1.251 6 I HN 0.569 nan 8.210 nan 0.000 0.426 7 V N 2.770 122.752 119.914 0.113 0.000 2.735 7 V HA 0.683 4.806 4.120 0.005 0.000 0.310 7 V C -0.593 175.548 176.094 0.078 0.000 1.061 7 V CA -0.778 61.547 62.300 0.042 0.000 0.913 7 V CB 1.924 33.794 31.823 0.077 0.000 1.005 7 V HN 0.736 nan 8.190 nan 0.000 0.428 8 R N 1.748 122.281 120.500 0.054 0.000 2.562 8 R HA 0.831 5.174 4.340 0.005 0.000 0.298 8 R C -0.482 175.890 176.300 0.120 0.000 0.961 8 R CA -0.338 55.827 56.100 0.108 0.000 0.881 8 R CB 2.222 32.573 30.300 0.084 0.000 1.159 8 R HN 1.001 nan 8.270 nan 0.000 0.450 9 T N -0.326 114.337 114.554 0.181 0.000 2.754 9 T HA 0.547 4.899 4.350 0.005 0.000 0.296 9 T C -1.479 173.358 174.700 0.228 0.000 1.205 9 T CA -0.501 61.712 62.100 0.187 0.000 1.009 9 T CB 1.860 70.840 68.868 0.187 0.000 1.368 9 T HN 0.429 nan 8.240 nan 0.000 0.509 10 S N 0.531 116.351 115.700 0.199 0.000 2.541 10 S HA 0.840 5.313 4.470 0.005 0.000 0.271 10 S C -1.895 172.795 174.600 0.150 0.000 1.133 10 S CA -0.728 57.521 58.200 0.082 0.000 0.876 10 S CB 0.806 64.025 63.200 0.031 0.000 1.105 10 S HN 0.780 nan 8.310 nan 0.000 0.470 11 F N 0.478 120.442 119.950 0.024 0.000 2.654 11 F HA 0.812 5.342 4.527 0.004 0.000 0.308 11 F C -1.419 174.432 175.800 0.086 0.000 1.108 11 F CA -1.001 57.021 58.000 0.037 0.000 0.957 11 F CB 0.773 39.789 39.000 0.028 0.000 1.309 11 F HN 0.381 nan 8.300 nan 0.000 0.446 12 D N 1.341 121.907 120.400 0.276 0.000 2.248 12 D HA 0.782 5.425 4.640 0.005 0.000 0.246 12 D C -1.028 175.491 176.300 0.365 0.000 1.027 12 D CA -0.288 53.845 54.000 0.221 0.000 0.853 12 D CB 2.060 42.934 40.800 0.123 0.000 1.243 12 D HN 0.999 nan 8.370 nan 0.000 0.462 13 A N 0.828 123.904 122.820 0.427 0.000 2.594 13 A HA 0.815 5.138 4.320 0.005 0.000 0.295 13 A C -1.448 176.315 177.584 0.299 0.000 1.071 13 A CA -0.720 51.545 52.037 0.380 0.000 0.685 13 A CB 1.465 20.736 19.000 0.451 0.000 1.285 13 A HN 0.590 nan 8.150 nan 0.000 0.405 14 A N 1.732 124.629 122.820 0.128 0.000 2.325 14 A HA 0.986 5.309 4.320 0.005 0.000 0.333 14 A C -0.191 177.363 177.584 -0.051 0.000 1.155 14 A CA -0.025 51.959 52.037 -0.088 0.000 0.814 14 A CB 0.631 19.555 19.000 -0.127 0.000 1.206 14 A HN 1.845 nan 8.150 nan 0.000 0.482 15 H N -1.446 117.440 119.070 -0.306 0.000 2.917 15 H HA 0.837 5.396 4.556 0.004 0.000 0.269 15 H C -0.736 174.383 175.328 -0.349 0.000 1.488 15 H CA -0.446 55.480 56.048 -0.204 0.000 1.173 15 H CB 0.942 30.691 29.762 -0.022 0.000 1.868 15 H HN 1.683 nan 8.280 nan 0.000 0.600 28 G N 0.015 108.561 108.800 -0.424 0.000 2.642 28 G HA2 0.573 4.535 3.960 0.005 0.000 0.293 28 G HA3 0.573 4.535 3.960 0.005 0.000 0.293 28 G C -1.764 172.752 174.900 -0.640 0.000 1.341 28 G CA -0.746 44.090 45.100 -0.440 0.000 0.916 28 G HN 0.727 nan 8.290 nan 0.000 0.474 29 H N -0.937 118.056 119.070 -0.128 0.000 2.949 29 H HA 0.534 5.093 4.556 0.004 0.000 0.356 29 H C -0.810 174.263 175.328 -0.425 0.000 1.212 29 H CA -0.395 55.456 56.048 -0.330 0.000 1.136 29 H CB 2.373 31.774 29.762 -0.601 0.000 1.869 29 H HN 0.420 nan 8.280 nan 0.000 0.556 30 T N 2.616 116.949 114.554 -0.369 0.000 2.770 30 T HA 0.325 4.678 4.350 0.005 0.000 0.297 30 T C -0.237 173.935 174.700 -0.880 0.000 0.997 30 T CA -0.434 61.359 62.100 -0.511 0.000 0.949 30 T CB -0.462 68.153 68.868 -0.421 0.000 0.941 30 T HN 0.132 nan 8.240 nan 0.000 0.457 31 F N 2.754 122.231 119.950 -0.789 0.000 2.394 31 F HA 0.578 5.108 4.527 0.004 0.000 0.340 31 F C -0.054 175.180 175.800 -0.943 0.000 1.105 31 F CA -1.132 56.353 58.000 -0.858 0.000 1.124 31 F CB 0.792 39.026 39.000 -1.275 0.000 1.145 31 F HN 0.435 nan 8.300 nan 0.000 0.505 32 F N 3.955 123.946 119.950 0.069 0.000 2.449 32 F HA 0.515 5.045 4.527 0.005 0.000 0.342 32 F C -0.553 175.399 175.800 0.253 0.000 1.127 32 F CA -0.908 57.169 58.000 0.130 0.000 0.975 32 F CB 1.490 40.569 39.000 0.132 0.000 1.146 32 F HN 0.159 nan 8.300 nan 0.000 0.444 33 L N 3.508 124.950 121.223 0.364 0.000 2.329 33 L HA 0.577 4.919 4.340 0.005 0.000 0.279 33 L C -0.746 176.306 176.870 0.304 0.000 1.014 33 L CA -0.375 54.670 54.840 0.341 0.000 0.814 33 L CB 1.719 43.992 42.059 0.356 0.000 1.257 33 L HN 0.696 nan 8.230 nan 0.000 0.424 34 E N 3.926 124.295 120.200 0.282 0.000 2.218 34 E HA 0.587 4.939 4.350 0.005 0.000 0.263 34 E C -1.950 174.769 176.600 0.199 0.000 0.879 34 E CA -0.678 55.861 56.400 0.233 0.000 0.762 34 E CB 1.824 31.681 29.700 0.262 0.000 1.166 34 E HN 0.502 nan 8.360 nan 0.000 0.415 35 V N 2.869 122.887 119.914 0.173 0.000 2.495 35 V HA 0.709 4.831 4.120 0.005 0.000 0.298 35 V C -0.371 175.815 176.094 0.153 0.000 1.031 35 V CA -0.657 61.739 62.300 0.160 0.000 0.871 35 V CB 1.469 33.374 31.823 0.138 0.000 0.988 35 V HN 0.777 nan 8.190 nan 0.000 0.432 36 A N 6.341 129.253 122.820 0.153 0.000 2.318 36 A HA 0.857 5.180 4.320 0.005 0.000 0.317 36 A C -0.856 176.802 177.584 0.124 0.000 1.159 36 A CA -0.477 51.647 52.037 0.145 0.000 0.799 36 A CB 0.667 19.754 19.000 0.145 0.000 1.194 36 A HN 0.596 nan 8.150 nan 0.000 0.479 37 I N 2.101 122.738 120.570 0.112 0.000 2.362 37 I HA 0.336 4.509 4.170 0.005 0.000 0.289 37 I C 0.238 176.399 176.117 0.073 0.000 0.994 37 I CA -0.194 61.154 61.300 0.079 0.000 1.158 37 I CB 1.318 39.361 38.000 0.072 0.000 1.315 37 I HN 0.852 nan 8.210 nan 0.000 0.451 38 E N 4.183 124.419 120.200 0.061 0.000 2.216 38 E HA 0.687 5.039 4.350 0.005 0.000 0.279 38 E C -0.309 176.315 176.600 0.040 0.000 0.997 38 E CA -0.455 55.978 56.400 0.055 0.000 0.817 38 E CB 1.702 31.439 29.700 0.062 0.000 1.096 38 E HN 0.877 nan 8.360 nan 0.000 0.393 39 G N 2.942 111.762 108.800 0.033 0.000 2.441 39 G HA2 0.139 4.102 3.960 0.005 0.000 0.294 39 G HA3 0.139 4.102 3.960 0.005 0.000 0.294 39 G C -1.334 173.569 174.900 0.006 0.000 1.393 39 G CA -0.821 44.294 45.100 0.026 0.000 0.796 39 G HN 0.534 nan 8.290 nan 0.000 0.494 40 E N -0.523 119.670 120.200 -0.011 0.000 2.319 40 E HA 0.382 4.734 4.350 0.005 0.000 0.268 40 E C -0.144 176.410 176.600 -0.078 0.000 1.050 40 E CA -0.433 55.945 56.400 -0.037 0.000 0.878 40 E CB 2.033 31.707 29.700 -0.044 0.000 1.066 40 E HN 0.290 nan 8.360 nan 0.000 0.406 41 I N 3.412 123.937 120.570 -0.075 0.000 2.379 41 I HA 0.079 4.252 4.170 0.005 0.000 0.290 41 I C 0.075 176.102 176.117 -0.149 0.000 1.063 41 I CA 0.069 61.306 61.300 -0.105 0.000 1.351 41 I CB 0.112 38.078 38.000 -0.057 0.000 1.410 41 I HN 0.102 nan 8.210 nan 0.000 0.505 42 K N 5.572 125.818 120.400 -0.257 0.000 2.397 42 K HA 0.237 4.560 4.320 0.005 0.000 0.253 42 K C 0.070 176.464 176.600 -0.344 0.000 0.932 42 K CA -0.748 55.375 56.287 -0.273 0.000 0.795 42 K CB 1.756 34.074 32.500 -0.303 0.000 1.159 42 K HN 0.641 nan 8.250 nan 0.000 0.424 43 N N 1.268 119.857 118.700 -0.184 0.000 2.725 43 N HA -0.293 4.450 4.740 0.005 0.000 0.249 43 N C 0.518 176.028 175.510 0.000 0.000 1.103 43 N CA 0.775 53.770 53.050 -0.092 0.000 0.707 43 N CB -0.463 37.974 38.487 -0.083 0.000 1.043 43 N HN 1.044 nan 8.380 nan 0.000 0.553 44 G N -1.282 107.501 108.800 -0.028 0.000 2.176 44 G HA2 -0.315 3.648 3.960 0.005 0.000 0.253 44 G HA3 -0.315 3.648 3.960 0.005 0.000 0.253 44 G C -0.315 174.653 174.900 0.114 0.000 0.979 44 G CA 0.991 46.123 45.100 0.053 0.000 0.641 44 G HN 1.089 nan 8.290 nan 0.000 0.530 45 Y N -2.831 117.422 120.300 -0.078 0.000 2.581 45 Y HA 0.703 5.256 4.550 0.004 0.000 0.337 45 Y C 0.617 176.459 175.900 -0.098 0.000 1.108 45 Y CA -0.797 57.234 58.100 -0.115 0.000 1.033 45 Y CB 0.831 39.195 38.460 -0.159 0.000 1.318 45 Y HN 0.147 nan 8.280 nan 0.000 0.459 46 V N 1.808 121.717 119.914 -0.009 0.000 2.346 46 V HA 0.006 4.129 4.120 0.005 0.000 0.244 46 V C 0.487 176.593 176.094 0.020 0.000 1.037 46 V CA 1.854 64.129 62.300 -0.042 0.000 1.029 46 V CB -0.175 31.646 31.823 -0.004 0.000 0.663 46 V HN 0.862 nan 8.190 nan 0.000 0.454 47 M N -0.254 119.451 119.600 0.175 0.000 2.426 47 M HA 0.307 4.789 4.480 0.005 0.000 0.289 47 M C -1.888 174.505 176.300 0.156 0.000 1.168 47 M CA -0.701 54.739 55.300 0.232 0.000 0.933 47 M CB 2.130 34.797 32.600 0.111 0.000 1.750 47 M HN 0.199 nan 8.290 nan 0.000 0.494 48 D N 2.426 122.890 120.400 0.106 0.000 2.531 48 D HA 0.013 4.656 4.640 0.005 0.000 0.239 48 D C 0.483 176.788 176.300 0.008 0.000 1.144 48 D CA 0.573 54.487 54.000 -0.143 0.000 0.869 48 D CB 0.491 41.224 40.800 -0.111 0.000 1.160 48 D HN 0.411 nan 8.370 nan 0.000 0.484 49 F N 2.803 122.730 119.950 -0.038 0.000 2.120 49 F HA -0.171 4.359 4.527 0.004 0.000 0.300 49 F C 2.023 177.826 175.800 0.004 0.000 1.095 49 F CA 0.644 58.643 58.000 -0.001 0.000 1.249 49 F CB -0.404 38.593 39.000 -0.006 0.000 0.995 49 F HN 0.491 nan 8.300 nan 0.000 0.480 50 L N 0.012 121.350 121.223 0.192 0.000 2.093 50 L HA -0.179 4.164 4.340 0.005 0.000 0.208 50 L C 2.261 179.182 176.870 0.084 0.000 1.085 50 L CA 1.661 56.565 54.840 0.107 0.000 0.755 50 L CB -1.148 40.949 42.059 0.063 0.000 0.904 50 L HN 0.241 nan 8.230 nan 0.000 0.435 51 E N -0.613 119.631 120.200 0.074 0.000 2.058 51 E HA -0.282 4.071 4.350 0.005 0.000 0.194 51 E C 2.080 178.723 176.600 0.071 0.000 0.997 51 E CA 1.195 57.632 56.400 0.061 0.000 0.801 51 E CB -0.080 29.654 29.700 0.058 0.000 0.746 51 E HN 0.204 nan 8.360 nan 0.000 0.450 52 L N 1.239 122.523 121.223 0.101 0.000 2.017 52 L HA -0.168 4.174 4.340 0.005 0.000 0.208 52 L C 2.395 179.321 176.870 0.093 0.000 1.073 52 L CA 1.741 56.643 54.840 0.102 0.000 0.745 52 L CB -0.367 41.781 42.059 0.149 0.000 0.894 52 L HN -0.063 nan 8.230 nan 0.000 0.432 53 R N -0.505 120.058 120.500 0.106 0.000 2.105 53 R HA -0.201 4.142 4.340 0.005 0.000 0.239 53 R C 2.224 178.564 176.300 0.066 0.000 1.135 53 R CA 1.727 57.877 56.100 0.083 0.000 0.967 53 R CB -0.097 30.246 30.300 0.072 0.000 0.861 53 R HN 0.384 nan 8.270 nan 0.000 0.442 54 K N 0.151 120.586 120.400 0.058 0.000 2.001 54 K HA -0.082 4.240 4.320 0.005 0.000 0.208 54 K C 2.145 178.765 176.600 0.033 0.000 1.048 54 K CA 1.650 57.962 56.287 0.042 0.000 0.932 54 K CB -0.170 32.352 32.500 0.036 0.000 0.715 54 K HN 0.195 nan 8.250 nan 0.000 0.437 55 I N 0.987 121.575 120.570 0.030 0.000 2.163 55 I HA -0.304 3.869 4.170 0.005 0.000 0.243 55 I C 2.255 178.378 176.117 0.010 0.000 1.085 55 I CA 1.235 62.542 61.300 0.011 0.000 1.347 55 I CB -0.334 37.670 38.000 0.007 0.000 1.044 55 I HN -0.040 nan 8.210 nan 0.000 0.408 56 V N 0.613 120.548 119.914 0.035 0.000 2.358 56 V HA -0.236 3.887 4.120 0.005 0.000 0.246 56 V C 2.175 178.302 176.094 0.056 0.000 1.047 56 V CA 1.844 64.174 62.300 0.050 0.000 1.035 56 V CB -0.656 31.218 31.823 0.085 0.000 0.658 56 V HN 0.448 nan 8.190 nan 0.000 0.452 57 E N -0.307 119.929 120.200 0.060 0.000 2.358 57 E HA -0.142 4.211 4.350 0.005 0.000 0.195 57 E C 2.052 178.672 176.600 0.033 0.000 1.010 57 E CA 0.572 57.008 56.400 0.060 0.000 0.856 57 E CB -0.014 29.727 29.700 0.069 0.000 0.795 57 E HN 0.681 nan 8.360 nan 0.000 0.504 58 E N 0.648 120.860 120.200 0.021 0.000 2.152 58 E HA -0.090 4.262 4.350 0.005 0.000 0.192 58 E C 1.989 178.590 176.600 0.002 0.000 0.983 58 E CA 0.597 57.003 56.400 0.009 0.000 0.818 58 E CB 0.109 29.809 29.700 0.000 0.000 0.758 58 E HN 0.275 nan 8.360 nan 0.000 0.467 59 I N 1.041 121.607 120.570 -0.007 0.000 2.286 59 I HA -0.195 3.978 4.170 0.005 0.000 0.245 59 I C 2.706 178.846 176.117 0.040 0.000 1.104 59 I CA 1.419 62.716 61.300 -0.006 0.000 1.397 59 I CB -0.474 37.487 38.000 -0.064 0.000 1.072 59 I HN 0.191 nan 8.210 nan 0.000 0.417 60 T N -1.668 112.864 114.554 -0.036 0.000 2.995 60 T HA -0.112 4.241 4.350 0.005 0.000 0.269 60 T C 1.897 176.478 174.700 -0.198 0.000 1.091 60 T CA 0.602 62.566 62.100 -0.228 0.000 1.128 60 T CB -0.167 68.637 68.868 -0.106 0.000 0.891 60 T HN 0.106 nan 8.240 nan 0.000 0.492 61 K N 1.378 121.737 120.400 -0.069 0.000 2.209 61 K HA -0.057 4.266 4.320 0.005 0.000 0.204 61 K C 1.904 178.460 176.600 -0.075 0.000 1.048 61 K CA 1.213 57.466 56.287 -0.056 0.000 0.940 61 K CB -0.185 32.312 32.500 -0.005 0.000 0.729 61 K HN 0.581 nan 8.250 nan 0.000 0.451 62 E N -0.040 120.140 120.200 -0.034 0.000 2.482 62 E HA -0.033 4.320 4.350 0.005 0.000 0.196 62 E C 1.541 178.074 176.600 -0.112 0.000 1.047 62 E CA 0.315 56.713 56.400 -0.003 0.000 0.869 62 E CB 0.225 30.016 29.700 0.153 0.000 0.836 62 E HN 0.233 nan 8.360 nan 0.000 0.520 63 L N -0.150 120.929 121.223 -0.239 0.000 2.577 63 L HA 0.122 4.465 4.340 0.005 0.000 0.225 63 L C 0.520 177.244 176.870 -0.242 0.000 1.053 63 L CA -0.295 54.339 54.840 -0.343 0.000 0.866 63 L CB 0.230 41.870 42.059 -0.699 0.000 1.132 63 L HN -0.048 nan 8.230 nan 0.000 0.486 64 D N 2.089 122.313 120.400 -0.293 0.000 2.662 64 D HA -0.093 4.549 4.640 0.005 0.000 0.233 64 D C 0.287 176.117 176.300 -0.784 0.000 1.129 64 D CA 0.752 54.477 54.000 -0.459 0.000 0.851 64 D CB 0.238 40.678 40.800 -0.599 0.000 1.152 64 D HN 0.370 nan 8.370 nan 0.000 0.507 65 H N 0.630 119.773 119.070 0.123 0.000 2.445 65 H HA -0.233 4.326 4.556 0.004 0.000 0.322 65 H C -0.254 175.102 175.328 0.047 0.000 1.053 65 H CA 0.681 56.776 56.048 0.077 0.000 1.109 65 H CB -1.339 28.454 29.762 0.052 0.000 1.546 65 H HN 0.230 nan 8.280 nan 0.000 0.397 66 R N 0.502 121.052 120.500 0.083 0.000 2.758 66 R HA 0.358 4.701 4.340 0.005 0.000 0.265 66 R C 0.133 176.464 176.300 0.052 0.000 1.016 66 R CA -1.218 54.914 56.100 0.053 0.000 1.040 66 R CB 1.012 31.302 30.300 -0.017 0.000 1.152 66 R HN 0.369 nan 8.270 nan 0.000 0.503 67 N N 1.616 120.337 118.700 0.035 0.000 2.399 67 N HA -0.005 4.737 4.740 0.005 0.000 0.259 67 N C 0.649 176.183 175.510 0.039 0.000 1.160 67 N CA -0.009 53.059 53.050 0.029 0.000 0.946 67 N CB 0.507 39.005 38.487 0.019 0.000 1.156 67 N HN 0.398 nan 8.380 nan 0.000 0.489 68 L N 3.515 124.779 121.223 0.068 0.000 2.201 68 L HA -0.003 4.340 4.340 0.005 0.000 0.212 68 L C 1.223 178.187 176.870 0.157 0.000 1.105 68 L CA 1.227 56.128 54.840 0.102 0.000 0.775 68 L CB -0.770 41.321 42.059 0.053 0.000 0.913 68 L HN 0.636 nan 8.230 nan 0.000 0.440 69 N N -0.850 117.913 118.700 0.105 0.000 2.573 69 N HA -0.163 4.580 4.740 0.005 0.000 0.187 69 N C 1.444 176.990 175.510 0.059 0.000 1.107 69 N CA 0.527 53.634 53.050 0.095 0.000 0.918 69 N CB -0.223 38.306 38.487 0.070 0.000 0.966 69 N HN 0.351 nan 8.380 nan 0.000 0.448 70 N N 0.136 118.857 118.700 0.036 0.000 2.424 70 N HA 0.142 4.885 4.740 0.005 0.000 0.178 70 N C 0.930 176.413 175.510 -0.045 0.000 1.060 70 N CA 0.611 53.660 53.050 -0.001 0.000 0.901 70 N CB 0.338 38.821 38.487 -0.006 0.000 0.979 70 N HN 0.202 nan 8.380 nan 0.000 0.451 71 I N -1.641 118.887 120.570 -0.070 0.000 3.718 71 I HA 0.187 4.360 4.170 0.005 0.000 0.297 71 I C -0.563 175.295 176.117 -0.432 0.000 1.220 71 I CA 0.061 61.191 61.300 -0.284 0.000 1.381 71 I CB 0.307 38.015 38.000 -0.486 0.000 1.238 71 I HN -0.126 nan 8.210 nan 0.000 0.448 72 F N 0.787 120.663 119.950 -0.123 0.000 2.469 72 F HA 0.305 4.834 4.527 0.003 0.000 0.332 72 F C 1.334 177.107 175.800 -0.045 0.000 1.103 72 F CA -0.710 57.236 58.000 -0.090 0.000 0.979 72 F CB 1.363 40.285 39.000 -0.129 0.000 1.137 72 F HN -0.187 nan 8.300 nan 0.000 0.463 73 E N 0.874 121.163 120.200 0.147 0.000 2.152 73 E HA -0.143 4.209 4.350 0.005 0.000 0.192 73 E C 0.091 176.752 176.600 0.101 0.000 0.983 73 E CA 0.811 57.267 56.400 0.093 0.000 0.818 73 E CB 0.207 29.945 29.700 0.064 0.000 0.758 73 E HN 0.448 nan 8.360 nan 0.000 0.467 74 N N -0.069 118.706 118.700 0.126 0.000 2.707 74 N HA 0.117 4.860 4.740 0.005 0.000 0.249 74 N C -2.702 172.813 175.510 0.008 0.000 1.299 74 N CA -1.819 51.272 53.050 0.068 0.000 0.769 74 N CB 1.494 40.013 38.487 0.052 0.000 1.236 74 N HN -0.125 nan 8.380 nan 0.000 0.524 75 P HA 0.035 nan 4.420 nan 0.000 0.246 75 P C -0.021 176.993 177.300 -0.477 0.000 1.675 75 P CA 0.005 62.865 63.100 -0.399 0.000 0.908 75 P CB -1.003 30.527 31.700 -0.283 0.000 1.890 76 T N -2.951 111.418 114.554 -0.307 0.000 2.828 76 T HA 0.106 4.459 4.350 0.005 0.000 0.290 76 T C 1.478 176.014 174.700 -0.274 0.000 1.019 76 T CA -0.065 61.894 62.100 -0.235 0.000 1.031 76 T CB 0.131 68.933 68.868 -0.109 0.000 1.001 76 T HN -0.025 nan 8.240 nan 0.000 0.531 77 T N 1.299 115.756 114.554 -0.162 0.000 2.720 77 T HA -0.106 4.247 4.350 0.005 0.000 0.268 77 T C 1.794 176.431 174.700 -0.104 0.000 1.037 77 T CA 1.866 63.908 62.100 -0.097 0.000 1.144 77 T CB -0.416 68.451 68.868 -0.002 0.000 0.864 77 T HN 0.755 nan 8.240 nan 0.000 0.444 78 E N 1.403 121.552 120.200 -0.085 0.000 2.031 78 E HA -0.093 4.260 4.350 0.005 0.000 0.193 78 E C 2.349 178.934 176.600 -0.025 0.000 0.994 78 E CA 1.023 57.391 56.400 -0.052 0.000 0.800 78 E CB -0.272 29.402 29.700 -0.043 0.000 0.752 78 E HN 0.320 nan 8.360 nan 0.000 0.447 79 N N 0.323 118.994 118.700 -0.048 0.000 2.166 79 N HA -0.115 4.628 4.740 0.005 0.000 0.186 79 N C 1.823 177.355 175.510 0.037 0.000 1.019 79 N CA 0.931 53.998 53.050 0.029 0.000 0.856 79 N CB -0.162 38.345 38.487 0.033 0.000 0.993 79 N HN 0.215 nan 8.380 nan 0.000 0.426 80 I N 0.779 121.198 120.570 -0.252 0.000 2.315 80 I HA -0.188 3.985 4.170 0.005 0.000 0.248 80 I C 2.233 178.404 176.117 0.090 0.000 1.117 80 I CA 0.786 61.920 61.300 -0.277 0.000 1.404 80 I CB -0.253 37.420 38.000 -0.545 0.000 1.071 80 I HN 0.056 nan 8.210 nan 0.000 0.419 81 A N 0.973 123.827 122.820 0.057 0.000 1.898 81 A HA -0.125 4.198 4.320 0.005 0.000 0.216 81 A C 2.300 180.010 177.584 0.212 0.000 1.181 81 A CA 1.269 53.383 52.037 0.128 0.000 0.620 81 A CB -0.715 18.322 19.000 0.061 0.000 0.819 81 A HN 0.358 nan 8.150 nan 0.000 0.442 82 L N -2.675 118.674 121.223 0.210 0.000 2.056 82 L HA -0.188 4.155 4.340 0.005 0.000 0.207 82 L C 2.498 179.533 176.870 0.275 0.000 1.078 82 L CA 1.532 56.521 54.840 0.247 0.000 0.749 82 L CB -0.493 41.690 42.059 0.206 0.000 0.901 82 L HN 0.745 nan 8.230 nan 0.000 0.433 83 W N 1.192 122.584 121.300 0.154 0.000 2.333 83 W HA -0.251 4.411 4.660 0.003 0.000 0.316 83 W C 2.311 178.876 176.519 0.077 0.000 1.215 83 W CA 1.861 59.297 57.345 0.151 0.000 1.278 83 W CB -0.152 29.510 29.460 0.336 0.000 1.154 83 W HN -0.020 nan 8.180 nan 0.000 0.486 84 I N 0.321 121.092 120.570 0.336 0.000 2.202 84 I HA -0.195 3.978 4.170 0.005 0.000 0.242 84 I C 2.677 178.783 176.117 -0.019 0.000 1.091 84 I CA 1.520 62.888 61.300 0.113 0.000 1.368 84 I CB -1.442 36.703 38.000 0.242 0.000 1.058 84 I HN 0.184 nan 8.210 nan 0.000 0.410 85 G N 0.437 109.288 108.800 0.084 0.000 2.469 85 G HA2 -0.253 3.710 3.960 0.005 0.000 0.219 85 G HA3 -0.253 3.710 3.960 0.005 0.000 0.219 85 G C 1.612 176.415 174.900 -0.163 0.000 1.150 85 G CA 0.668 45.779 45.100 0.018 0.000 0.763 85 G HN 0.270 nan 8.290 nan 0.000 0.561 86 E N 0.497 120.620 120.200 -0.129 0.000 2.047 86 E HA -0.033 4.319 4.350 0.005 0.000 0.191 86 E C 2.769 179.210 176.600 -0.264 0.000 0.987 86 E CA 0.570 56.854 56.400 -0.194 0.000 0.799 86 E CB -0.200 29.408 29.700 -0.153 0.000 0.752 86 E HN 0.385 nan 8.360 nan 0.000 0.449 87 R N 0.065 120.348 120.500 -0.362 0.000 2.189 87 R HA 0.049 4.392 4.340 0.005 0.000 0.223 87 R C 2.419 178.565 176.300 -0.257 0.000 1.092 87 R CA 0.551 56.425 56.100 -0.377 0.000 0.989 87 R CB -0.084 29.852 30.300 -0.607 0.000 0.876 87 R HN 0.192 nan 8.270 nan 0.000 0.457 88 I N 0.005 120.444 120.570 -0.218 0.000 2.333 88 I HA -0.192 3.981 4.170 0.005 0.000 0.246 88 I C 2.302 178.316 176.117 -0.173 0.000 1.106 88 I CA 1.000 62.205 61.300 -0.158 0.000 1.411 88 I CB -0.180 37.750 38.000 -0.117 0.000 1.082 88 I HN 0.088 nan 8.210 nan 0.000 0.420 89 R N 0.695 121.058 120.500 -0.228 0.000 2.159 89 R HA -0.234 4.109 4.340 0.005 0.000 0.237 89 R C 1.670 177.861 176.300 -0.181 0.000 1.131 89 R CA 1.948 57.905 56.100 -0.238 0.000 0.982 89 R CB -0.352 29.761 30.300 -0.312 0.000 0.868 89 R HN 0.445 nan 8.270 nan 0.000 0.453 90 D N -0.005 120.291 120.400 -0.173 0.000 2.347 90 D HA -0.071 4.572 4.640 0.005 0.000 0.213 90 D C 1.198 177.427 176.300 -0.118 0.000 0.985 90 D CA 0.822 54.736 54.000 -0.144 0.000 0.879 90 D CB 0.332 41.039 40.800 -0.155 0.000 0.919 90 D HN 0.029 nan 8.370 nan 0.000 0.526 91 K N -0.382 119.950 120.400 -0.114 0.000 2.355 91 K HA 0.197 4.520 4.320 0.005 0.000 0.198 91 K C 0.237 176.799 176.600 -0.064 0.000 1.039 91 K CA -0.230 56.008 56.287 -0.083 0.000 1.075 91 K CB 0.979 33.432 32.500 -0.078 0.000 0.870 91 K HN 0.196 nan 8.250 nan 0.000 0.540 92 L N 3.861 125.038 121.223 -0.076 0.000 2.439 92 L HA 0.123 4.465 4.340 0.005 0.000 0.269 92 L C -1.764 175.075 176.870 -0.051 0.000 1.179 92 L CA -1.666 53.140 54.840 -0.057 0.000 0.828 92 L CB -0.045 41.969 42.059 -0.075 0.000 1.106 92 L HN -0.028 nan 8.230 nan 0.000 0.467 93 P HA 0.157 nan 4.420 nan 0.000 0.272 93 P C -2.267 174.999 177.300 -0.057 0.000 1.240 93 P CA -1.353 61.739 63.100 -0.013 0.000 0.791 93 P CB 0.061 31.786 31.700 0.041 0.000 0.978 94 P HA -0.135 nan 4.420 nan 0.000 0.217 94 P C 0.568 177.592 177.300 -0.461 0.000 1.148 94 P CA 1.666 64.567 63.100 -0.332 0.000 0.828 94 P CB -0.287 31.122 31.700 -0.485 0.000 0.783 95 Y N -1.544 118.735 120.300 -0.035 0.000 2.524 95 Y HA 0.192 4.745 4.550 0.005 0.000 0.266 95 Y C 1.100 176.979 175.900 -0.035 0.000 1.180 95 Y CA -0.586 57.492 58.100 -0.036 0.000 1.244 95 Y CB -0.104 38.331 38.460 -0.042 0.000 1.125 95 Y HN -0.175 nan 8.280 nan 0.000 0.524 96 V N -1.976 117.966 119.914 0.047 0.000 3.074 96 V HA 0.664 4.787 4.120 0.005 0.000 0.314 96 V C -0.733 175.351 176.094 -0.017 0.000 1.117 96 V CA -1.383 60.933 62.300 0.027 0.000 1.014 96 V CB 2.514 34.355 31.823 0.031 0.000 1.057 96 V HN 0.018 nan 8.190 nan 0.000 0.438 97 K N 2.222 122.613 120.400 -0.014 0.000 2.468 97 K HA 0.549 4.872 4.320 0.005 0.000 0.252 97 K C -1.599 174.972 176.600 -0.048 0.000 0.932 97 K CA -0.868 55.391 56.287 -0.046 0.000 0.794 97 K CB 2.436 34.924 32.500 -0.020 0.000 1.241 97 K HN 0.837 nan 8.250 nan 0.000 0.428 98 L N 4.070 125.208 121.223 -0.140 0.000 2.530 98 L HA 0.119 4.461 4.340 0.005 0.000 0.273 98 L C 0.887 177.755 176.870 -0.005 0.000 1.141 98 L CA 0.611 55.358 54.840 -0.156 0.000 0.905 98 L CB 0.625 42.425 42.059 -0.431 0.000 1.202 98 L HN 0.869 nan 8.230 nan 0.000 0.473 99 K N 4.667 125.150 120.400 0.139 0.000 2.141 99 K HA 0.213 4.536 4.320 0.005 0.000 0.202 99 K C 0.356 177.189 176.600 0.389 0.000 1.045 99 K CA 0.783 57.221 56.287 0.250 0.000 0.971 99 K CB 0.225 32.820 32.500 0.158 0.000 0.795 99 K HN 0.672 nan 8.250 nan 0.000 0.459 100 R N -0.518 120.183 120.500 0.334 0.000 2.643 100 R HA 0.486 4.829 4.340 0.005 0.000 0.269 100 R C -1.856 174.628 176.300 0.307 0.000 1.037 100 R CA -0.749 55.539 56.100 0.314 0.000 0.894 100 R CB 2.036 32.439 30.300 0.171 0.000 1.238 100 R HN -0.069 nan 8.270 nan 0.000 0.459 101 V N 3.706 123.792 119.914 0.287 0.000 2.525 101 V HA 0.466 4.589 4.120 0.005 0.000 0.299 101 V C -0.965 175.195 176.094 0.110 0.000 1.034 101 V CA -0.702 61.739 62.300 0.234 0.000 0.863 101 V CB 2.042 34.060 31.823 0.324 0.000 0.999 101 V HN 0.509 nan 8.190 nan 0.000 0.423 102 V N 6.060 126.033 119.914 0.099 0.000 2.483 102 V HA 0.548 4.670 4.120 0.005 0.000 0.297 102 V C -0.768 175.328 176.094 0.002 0.000 1.027 102 V CA -0.599 61.687 62.300 -0.023 0.000 0.855 102 V CB 1.789 33.637 31.823 0.042 0.000 0.995 102 V HN 0.633 nan 8.190 nan 0.000 0.424 103 L N 5.657 126.803 121.223 -0.129 0.000 2.343 103 L HA 0.685 5.028 4.340 0.005 0.000 0.278 103 L C -1.431 175.397 176.870 -0.070 0.000 0.996 103 L CA -0.270 54.586 54.840 0.026 0.000 0.831 103 L CB 1.266 43.374 42.059 0.082 0.000 1.232 103 L HN 0.639 nan 8.230 nan 0.000 0.413 104 W N 4.012 125.435 121.300 0.206 0.000 2.349 104 W HA 0.446 5.109 4.660 0.005 0.000 0.309 104 W C 0.228 176.841 176.519 0.157 0.000 1.083 104 W CA -0.418 57.041 57.345 0.190 0.000 1.224 104 W CB 1.052 30.654 29.460 0.236 0.000 1.256 104 W HN 0.478 nan 8.180 nan 0.000 0.461 105 E N 3.249 123.590 120.200 0.234 0.000 1.986 105 E HA 0.446 4.799 4.350 0.005 0.000 0.264 105 E C 0.692 177.254 176.600 -0.063 0.000 1.023 105 E CA 0.204 56.535 56.400 -0.115 0.000 0.834 105 E CB -0.128 29.487 29.700 -0.143 0.000 1.111 105 E HN 0.723 nan 8.360 nan 0.000 0.417 106 G N 3.494 112.289 108.800 -0.009 0.000 2.627 106 G HA2 -0.274 3.688 3.960 0.005 0.000 0.214 106 G HA3 -0.274 3.688 3.960 0.005 0.000 0.214 106 G C 0.223 175.321 174.900 0.331 0.000 1.331 106 G CA -0.114 45.071 45.100 0.140 0.000 0.891 106 G HN 0.539 nan 8.290 nan 0.000 0.539 107 K N -0.359 120.143 120.400 0.170 0.000 2.356 107 K HA 0.186 4.509 4.320 0.005 0.000 0.195 107 K C 0.778 177.343 176.600 -0.059 0.000 1.037 107 K CA 1.014 57.277 56.287 -0.040 0.000 1.014 107 K CB 0.294 32.699 32.500 -0.158 0.000 0.815 107 K HN 0.331 nan 8.250 nan 0.000 0.507 108 D N 0.198 120.651 120.400 0.087 0.000 2.440 108 D HA 0.107 4.749 4.640 0.005 0.000 0.216 108 D C -0.681 175.790 176.300 0.284 0.000 1.150 108 D CA 0.148 54.229 54.000 0.135 0.000 0.832 108 D CB 0.394 41.228 40.800 0.056 0.000 0.992 108 D HN 0.020 nan 8.370 nan 0.000 0.502 109 N N 0.318 119.246 118.700 0.380 0.000 2.454 109 N HA 0.567 5.310 4.740 0.005 0.000 0.291 109 N C -0.318 175.311 175.510 0.198 0.000 1.079 109 N CA -0.347 52.847 53.050 0.241 0.000 0.893 109 N CB 2.574 41.117 38.487 0.093 0.000 1.512 109 N HN 0.005 nan 8.380 nan 0.000 0.497 110 G N -0.161 108.535 108.800 -0.173 0.000 2.708 110 G HA2 0.641 4.604 3.960 0.005 0.000 0.289 110 G HA3 0.641 4.604 3.960 0.005 0.000 0.289 110 G C -1.500 173.125 174.900 -0.459 0.000 1.416 110 G CA -0.369 44.389 45.100 -0.571 0.000 0.829 110 G HN 0.251 nan 8.290 nan 0.000 0.480 111 V N 0.070 119.735 119.914 -0.415 0.000 2.604 111 V HA 0.628 4.751 4.120 0.005 0.000 0.305 111 V C -0.552 175.374 176.094 -0.279 0.000 1.043 111 V CA -0.672 61.469 62.300 -0.264 0.000 0.888 111 V CB 1.841 33.576 31.823 -0.147 0.000 0.995 111 V HN 0.821 nan 8.190 nan 0.000 0.429 112 E N 4.127 124.195 120.200 -0.220 0.000 2.218 112 E HA 0.593 4.946 4.350 0.005 0.000 0.263 112 E C -1.770 174.726 176.600 -0.173 0.000 0.879 112 E CA -0.566 55.728 56.400 -0.176 0.000 0.762 112 E CB 1.606 31.209 29.700 -0.162 0.000 1.166 112 E HN 0.589 nan 8.360 nan 0.000 0.415 113 L N 3.914 125.032 121.223 -0.176 0.000 2.313 113 L HA 0.510 4.853 4.340 0.005 0.000 0.283 113 L C -0.295 176.299 176.870 -0.460 0.000 1.013 113 L CA -0.580 54.026 54.840 -0.391 0.000 0.816 113 L CB 1.791 43.603 42.059 -0.412 0.000 1.236 113 L HN 0.587 nan 8.230 nan 0.000 0.419 114 E N 3.177 123.023 120.200 -0.589 0.000 2.234 114 E HA 0.375 4.728 4.350 0.005 0.000 0.266 114 E C -1.511 174.809 176.600 -0.466 0.000 0.877 114 E CA -0.608 55.591 56.400 -0.336 0.000 0.758 114 E CB 1.876 31.487 29.700 -0.149 0.000 1.170 114 E HN 0.403 nan 8.360 nan 0.000 0.415 115 W N 0.000 121.305 121.300 0.008 0.000 2.388 115 W HA 0.000 4.662 4.660 0.003 0.000 0.303 115 W CA 0.000 57.348 57.345 0.006 0.000 1.226 115 W CB 0.000 29.462 29.460 0.004 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535