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 3cyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DDc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.676 174.600 0.127 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.030 63.200 -0.284 0.000 0.593 2 L N 0.648 122.027 121.223 0.260 0.000 2.187 2 L HA 0.002 4.419 4.340 0.128 0.000 0.213 2 L C 2.209 179.293 176.870 0.355 0.000 1.100 2 L CA 1.846 56.867 54.840 0.302 0.000 0.765 2 L CB -1.758 40.463 42.059 0.270 0.000 0.904 2 L HN 0.743 nan 8.230 nan 0.000 0.437 3 F N 0.512 120.465 119.950 0.006 0.000 2.075 3 F HA -0.219 4.390 4.527 0.137 0.000 0.297 3 F C 2.503 178.298 175.800 -0.008 0.000 1.113 3 F CA 0.379 58.372 58.000 -0.011 0.000 1.218 3 F CB -0.298 38.676 39.000 -0.043 0.000 0.984 3 F HN 0.079 nan 8.300 nan 0.000 0.472 4 E N 0.805 121.071 120.200 0.109 0.000 2.051 4 E HA -0.185 4.242 4.350 0.128 0.000 0.192 4 E C 1.918 178.609 176.600 0.152 0.000 0.991 4 E CA 0.769 57.207 56.400 0.064 0.000 0.799 4 E CB -0.637 28.807 29.700 -0.427 0.000 0.748 4 E HN 0.219 nan 8.360 nan 0.000 0.449 5 L N 0.484 121.806 121.223 0.166 0.000 2.012 5 L HA -0.087 4.330 4.340 0.128 0.000 0.210 5 L C 2.097 179.023 176.870 0.094 0.000 1.073 5 L CA 2.496 57.431 54.840 0.159 0.000 0.748 5 L CB -1.110 41.083 42.059 0.223 0.000 0.891 5 L HN 0.194 nan 8.230 nan 0.000 0.431 6 G N -0.912 107.958 108.800 0.117 0.000 2.418 6 G HA2 -0.355 3.682 3.960 0.128 0.000 0.217 6 G HA3 -0.355 3.682 3.960 0.128 0.000 0.217 6 G C 1.726 176.666 174.900 0.066 0.000 1.158 6 G CA 0.922 46.073 45.100 0.084 0.000 0.771 6 G HN 0.477 nan 8.290 nan 0.000 0.545 7 K N -0.327 120.131 120.400 0.097 0.000 2.057 7 K HA 0.024 4.421 4.320 0.128 0.000 0.207 7 K C 2.608 179.251 176.600 0.072 0.000 1.049 7 K CA 1.179 57.517 56.287 0.085 0.000 0.931 7 K CB -0.227 32.357 32.500 0.140 0.000 0.714 7 K HN 0.301 nan 8.250 nan 0.000 0.440 8 M N 0.368 120.020 119.600 0.087 0.000 2.117 8 M HA -0.170 4.387 4.480 0.128 0.000 0.262 8 M C 2.113 178.402 176.300 -0.019 0.000 1.065 8 M CA 1.580 56.887 55.300 0.012 0.000 1.114 8 M CB -0.266 32.284 32.600 -0.083 0.000 1.361 8 M HN 0.188 nan 8.290 nan 0.000 0.408 9 I N 0.041 120.588 120.570 -0.038 0.000 2.226 9 I HA -0.298 3.949 4.170 0.128 0.000 0.245 9 I C 2.419 178.521 176.117 -0.025 0.000 1.100 9 I CA 0.937 62.191 61.300 -0.078 0.000 1.374 9 I CB -0.419 37.523 38.000 -0.096 0.000 1.057 9 I HN 0.286 nan 8.210 nan 0.000 0.413 10 L N 0.702 121.921 121.223 -0.007 0.000 2.046 10 L HA -0.244 4.173 4.340 0.128 0.000 0.208 10 L C 2.464 179.300 176.870 -0.057 0.000 1.077 10 L CA 1.857 56.688 54.840 -0.017 0.000 0.747 10 L CB -0.663 41.381 42.059 -0.025 0.000 0.896 10 L HN 0.230 nan 8.230 nan 0.000 0.432 11 Q N -0.860 118.880 119.800 -0.101 0.000 2.079 11 Q HA -0.169 4.248 4.340 0.128 0.000 0.200 11 Q C 2.051 178.048 176.000 -0.006 0.000 0.974 11 Q CA 1.621 57.300 55.803 -0.206 0.000 0.840 11 Q CB -0.096 28.388 28.738 -0.424 0.000 0.898 11 Q HN 0.548 nan 8.270 nan 0.000 0.430 12 E N 0.244 120.476 120.200 0.053 0.000 2.122 12 E HA -0.040 4.387 4.350 0.128 0.000 0.190 12 E C 1.264 177.895 176.600 0.052 0.000 0.977 12 E CA 1.063 57.524 56.400 0.101 0.000 0.820 12 E CB 0.047 29.778 29.700 0.052 0.000 0.770 12 E HN 0.402 nan 8.360 nan 0.000 0.462 16 K N 1.299 121.703 120.400 0.006 0.000 2.118 16 K HA 0.324 4.721 4.320 0.128 0.000 0.254 16 K C -0.457 176.147 176.600 0.008 0.000 0.961 16 K CA -0.962 55.313 56.287 -0.020 0.000 0.876 16 K CB 1.468 33.927 32.500 -0.068 0.000 1.077 16 K HN 0.139 nan 8.250 nan 0.000 0.440 17 N N 4.346 123.032 118.700 -0.023 0.000 2.414 17 N HA -0.039 4.778 4.740 0.128 0.000 0.268 17 N C -1.520 174.008 175.510 0.030 0.000 1.286 17 N CA -0.862 52.187 53.050 -0.002 0.000 0.896 17 N CB 0.781 39.261 38.487 -0.013 0.000 1.093 17 N HN 0.239 nan 8.380 nan 0.000 0.480 18 P HA -0.120 nan 4.420 nan 0.000 0.217 18 P C 0.912 178.298 177.300 0.144 0.000 1.150 18 P CA 1.124 64.327 63.100 0.172 0.000 0.832 18 P CB 0.160 31.936 31.700 0.127 0.000 0.787 19 A N 0.745 123.618 122.820 0.089 0.000 1.873 19 A HA -0.171 4.226 4.320 0.128 0.000 0.215 19 A C 2.461 180.097 177.584 0.087 0.000 1.186 19 A CA 2.004 54.097 52.037 0.094 0.000 0.616 19 A CB -1.243 17.800 19.000 0.072 0.000 0.823 19 A HN 0.158 nan 8.150 nan 0.000 0.442 20 K N -0.528 119.903 120.400 0.052 0.000 2.002 20 K HA -0.097 4.300 4.320 0.128 0.000 0.209 20 K C 2.187 178.747 176.600 -0.066 0.000 1.048 20 K CA 1.760 58.072 56.287 0.041 0.000 0.930 20 K CB -0.217 32.297 32.500 0.025 0.000 0.714 20 K HN 0.378 nan 8.250 nan 0.000 0.438 21 S N -0.833 114.750 115.700 -0.196 0.000 2.414 21 S HA -0.013 4.534 4.470 0.128 0.000 0.227 21 S C 0.676 174.939 174.600 -0.562 0.000 1.022 21 S CA 0.681 58.589 58.200 -0.487 0.000 0.958 21 S CB 0.015 62.602 63.200 -1.023 0.000 0.797 21 S HN 0.374 nan 8.310 nan 0.000 0.493 22 Y N -0.348 119.997 120.300 0.075 0.000 2.563 22 Y HA 0.377 5.004 4.550 0.129 0.000 0.250 22 Y C 1.998 177.952 175.900 0.090 0.000 1.126 22 Y CA -0.564 57.581 58.100 0.075 0.000 1.231 22 Y CB -0.450 38.009 38.460 -0.002 0.000 1.288 22 Y HN 0.205 nan 8.280 nan 0.000 0.537 23 G N 0.847 109.760 108.800 0.188 0.000 2.443 23 G HA2 0.167 4.204 3.960 0.128 0.000 0.219 23 G HA3 0.167 4.204 3.960 0.128 0.000 0.219 23 G C 0.522 175.529 174.900 0.178 0.000 1.131 23 G CA 0.823 46.025 45.100 0.171 0.000 0.775 23 G HN 0.312 nan 8.290 nan 0.000 0.547 24 A N -1.147 121.781 122.820 0.181 0.000 2.667 24 A HA 0.581 4.978 4.320 0.128 0.000 0.291 24 A C -1.814 175.873 177.584 0.171 0.000 1.123 24 A CA -0.496 51.653 52.037 0.186 0.000 0.832 24 A CB 0.524 19.665 19.000 0.236 0.000 1.396 24 A HN 0.320 nan 8.150 nan 0.000 0.401 25 Y N 1.811 122.149 120.300 0.063 0.000 2.433 25 Y HA 0.532 5.148 4.550 0.110 0.000 0.337 25 Y C 0.744 176.661 175.900 0.029 0.000 1.026 25 Y CA 0.576 58.690 58.100 0.023 0.000 1.037 25 Y CB 1.657 40.135 38.460 0.031 0.000 1.245 25 Y HN 1.958 nan 8.280 nan 0.000 0.443 26 G N 2.574 111.201 108.800 -0.289 0.000 2.578 26 G HA2 -0.336 3.701 3.960 0.128 0.000 0.284 26 G HA3 -0.336 3.701 3.960 0.128 0.000 0.284 26 G C 0.643 175.512 174.900 -0.053 0.000 1.283 26 G CA 0.146 45.041 45.100 -0.342 0.000 0.944 26 G HN 0.981 nan 8.290 nan 0.000 0.558 27 c N 0.609 119.166 118.600 -0.071 0.000 2.696 27 c HA 0.302 4.949 4.570 0.128 0.000 0.264 27 c C 2.005 176.154 174.090 0.098 0.000 1.288 27 c CA 0.708 57.075 56.329 0.063 0.000 1.717 27 c CB -1.117 41.414 42.510 0.034 0.000 1.893 27 c HN 0.609 nan 8.230 nan 0.000 0.577 28 N N -1.128 117.638 118.700 0.110 0.000 2.211 28 N HA 0.084 4.901 4.740 0.128 0.000 0.216 28 N C -0.371 175.214 175.510 0.124 0.000 1.240 28 N CA 0.160 53.281 53.050 0.119 0.000 0.895 28 N CB 0.473 39.058 38.487 0.164 0.000 1.102 28 N HN 0.327 nan 8.380 nan 0.000 0.498 29 c N 2.107 120.808 118.600 0.167 0.000 2.303 29 c HA 0.752 5.399 4.570 0.128 0.000 0.341 29 c C 1.243 175.436 174.090 0.172 0.000 1.244 29 c CA -0.167 56.268 56.329 0.176 0.000 1.765 29 c CB -0.181 42.488 42.510 0.264 0.000 2.379 29 c HN 0.641 nan 8.230 nan 0.000 0.530 30 G N 2.649 111.536 108.800 0.145 0.000 2.280 30 G HA2 0.205 4.242 3.960 0.128 0.000 0.277 30 G HA3 0.205 4.242 3.960 0.128 0.000 0.277 30 G C -0.492 174.479 174.900 0.119 0.000 1.288 30 G CA -0.101 45.083 45.100 0.140 0.000 1.075 30 G HN 1.318 nan 8.290 nan 0.000 0.480 31 V N -1.989 117.989 119.914 0.107 0.000 3.596 31 V HA 0.758 4.955 4.120 0.128 0.000 0.288 31 V C 1.518 177.656 176.094 0.073 0.000 1.021 31 V CA 0.258 62.610 62.300 0.088 0.000 1.020 31 V CB 0.668 32.537 31.823 0.076 0.000 1.243 31 V HN 2.209 nan 8.190 nan 0.000 0.433 32 L N 1.136 122.393 121.223 0.056 0.000 3.472 32 L HA 0.038 4.455 4.340 0.128 0.000 0.485 32 L C 1.098 177.989 176.870 0.036 0.000 1.312 32 L CA 1.431 56.297 54.840 0.042 0.000 0.869 32 L CB -2.150 39.932 42.059 0.039 0.000 1.687 32 L HN 1.972 nan 8.230 nan 0.000 0.853 33 G N -0.475 108.342 108.800 0.029 0.000 2.578 33 G HA2 -0.362 3.676 3.960 0.128 0.000 0.313 33 G HA3 -0.362 3.676 3.960 0.128 0.000 0.313 33 G C 0.435 175.329 174.900 -0.010 0.000 1.324 33 G CA 0.672 45.773 45.100 0.002 0.000 0.955 33 G HN 0.581 nan 8.290 nan 0.000 0.541 34 R N -0.551 119.920 120.500 -0.047 0.000 2.797 34 R HA 0.706 5.123 4.340 0.128 0.000 0.251 34 R C 0.384 176.704 176.300 0.032 0.000 1.107 34 R CA -0.125 55.943 56.100 -0.053 0.000 1.084 34 R CB 1.574 31.707 30.300 -0.278 0.000 1.205 34 R HN 1.278 nan 8.270 nan 0.000 0.515 35 G N -0.024 108.846 108.800 0.117 0.000 2.576 35 G HA2 0.202 4.239 3.960 0.128 0.000 0.290 35 G HA3 0.202 4.239 3.960 0.128 0.000 0.290 35 G C -1.657 173.360 174.900 0.194 0.000 1.442 35 G CA -0.914 44.267 45.100 0.135 0.000 0.792 35 G HN 0.411 nan 8.290 nan 0.000 0.491 36 K N 1.105 121.578 120.400 0.121 0.000 2.466 36 K HA 0.179 4.576 4.320 0.128 0.000 0.278 36 K C -2.102 174.491 176.600 -0.011 0.000 1.048 36 K CA -0.600 55.718 56.287 0.051 0.000 1.088 36 K CB 0.248 32.755 32.500 0.011 0.000 0.884 36 K HN 0.064 nan 8.250 nan 0.000 0.478 37 P HA -0.001 nan 4.420 nan 0.000 0.268 37 P C -0.094 177.088 177.300 -0.197 0.000 1.205 37 P CA -0.234 62.797 63.100 -0.115 0.000 0.771 37 P CB 0.758 32.361 31.700 -0.162 0.000 0.858 38 K N 1.555 121.763 120.400 -0.320 0.000 2.186 38 K HA 0.024 4.421 4.320 0.128 0.000 0.202 38 K C 0.557 176.933 176.600 -0.373 0.000 1.052 38 K CA 1.380 57.350 56.287 -0.529 0.000 0.965 38 K CB -0.146 31.614 32.500 -1.232 0.000 0.746 38 K HN 0.686 nan 8.250 nan 0.000 0.457 39 D N -3.072 117.192 120.400 -0.228 0.000 2.970 39 D HA 0.190 4.907 4.640 0.128 0.000 0.344 39 D C 0.587 176.871 176.300 -0.025 0.000 1.365 39 D CA -0.068 53.888 54.000 -0.073 0.000 0.910 39 D CB 0.034 40.854 40.800 0.033 0.000 1.445 39 D HN -0.165 nan 8.370 nan 0.000 0.532 40 A N -0.137 122.690 122.820 0.011 0.000 1.877 40 A HA -0.095 4.302 4.320 0.128 0.000 0.216 40 A C 2.004 179.596 177.584 0.015 0.000 1.186 40 A CA 2.818 54.858 52.037 0.006 0.000 0.620 40 A CB -1.478 17.532 19.000 0.018 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.443 41 T N -0.138 114.441 114.554 0.042 0.000 2.635 41 T HA -0.193 4.234 4.350 0.128 0.000 0.267 41 T C 1.753 176.467 174.700 0.023 0.000 1.040 41 T CA 1.844 63.947 62.100 0.006 0.000 1.156 41 T CB -0.475 68.335 68.868 -0.096 0.000 0.863 41 T HN 0.562 nan 8.240 nan 0.000 0.430 42 D N 0.308 120.775 120.400 0.111 0.000 2.123 42 D HA -0.073 4.644 4.640 0.128 0.000 0.196 42 D C 2.362 178.705 176.300 0.071 0.000 0.992 42 D CA 0.963 55.037 54.000 0.122 0.000 0.833 42 D CB -0.169 40.651 40.800 0.034 0.000 0.954 42 D HN 0.117 nan 8.370 nan 0.000 0.455 43 R N -0.426 120.081 120.500 0.012 0.000 2.091 43 R HA -0.107 4.311 4.340 0.128 0.000 0.238 43 R C 2.524 178.855 176.300 0.052 0.000 1.136 43 R CA 1.436 57.528 56.100 -0.014 0.000 0.959 43 R CB -0.734 29.524 30.300 -0.070 0.000 0.856 43 R HN 0.270 nan 8.270 nan 0.000 0.437 44 c N -1.081 117.531 118.600 0.020 0.000 2.398 44 c HA -0.193 4.454 4.570 0.128 0.000 0.276 44 c C 2.800 176.911 174.090 0.034 0.000 1.222 44 c CA 0.788 57.118 56.329 0.001 0.000 1.746 44 c CB -1.114 41.355 42.510 -0.070 0.000 2.039 44 c HN 0.649 nan 8.230 nan 0.000 0.470 45 c N -1.062 117.564 118.600 0.043 0.000 2.435 45 c HA -0.094 4.553 4.570 0.128 0.000 0.279 45 c C 2.505 176.671 174.090 0.127 0.000 1.321 45 c CA 0.778 57.146 56.329 0.064 0.000 1.752 45 c CB -1.631 40.924 42.510 0.074 0.000 1.959 45 c HN 0.709 nan 8.230 nan 0.000 0.500 46 Y N 1.661 121.964 120.300 0.006 0.000 2.114 46 Y HA -0.183 4.442 4.550 0.126 0.000 0.284 46 Y C 2.402 178.295 175.900 -0.011 0.000 1.143 46 Y CA 1.837 59.935 58.100 -0.002 0.000 1.135 46 Y CB -0.568 37.887 38.460 -0.008 0.000 0.980 46 Y HN 0.104 nan 8.280 nan 0.000 0.499 47 V N 0.570 120.665 119.914 0.302 0.000 2.332 47 V HA -0.353 3.844 4.120 0.128 0.000 0.248 47 V C 2.509 178.632 176.094 0.048 0.000 1.055 47 V CA 2.391 64.795 62.300 0.173 0.000 1.038 47 V CB -0.982 30.917 31.823 0.127 0.000 0.651 47 V HN 0.612 nan 8.190 nan 0.000 0.450 48 H N 0.611 119.629 119.070 -0.086 0.000 2.321 48 H HA -0.173 4.462 4.556 0.131 0.000 0.300 48 H C 2.427 177.541 175.328 -0.355 0.000 1.087 48 H CA 2.062 57.975 56.048 -0.225 0.000 1.319 48 H CB 0.192 29.797 29.762 -0.262 0.000 1.379 48 H HN 0.372 nan 8.280 nan 0.000 0.501 49 K N -0.268 119.955 120.400 -0.296 0.000 2.097 49 K HA -0.099 4.298 4.320 0.128 0.000 0.206 49 K C 2.544 179.011 176.600 -0.223 0.000 1.049 49 K CA 1.253 57.338 56.287 -0.336 0.000 0.933 49 K CB 0.002 32.380 32.500 -0.204 0.000 0.717 49 K HN 0.273 nan 8.250 nan 0.000 0.442 50 c N -0.016 118.466 118.600 -0.197 0.000 2.440 50 c HA -0.126 4.522 4.570 0.128 0.000 0.278 50 c C 2.922 176.975 174.090 -0.063 0.000 1.295 50 c CA 0.139 56.394 56.329 -0.123 0.000 1.738 50 c CB -0.796 41.661 42.510 -0.090 0.000 1.987 50 c HN 0.673 nan 8.230 nan 0.000 0.492 51 c N -0.033 118.519 118.600 -0.080 0.000 2.413 51 c HA -0.149 4.498 4.570 0.128 0.000 0.276 51 c C 2.614 176.742 174.090 0.063 0.000 1.248 51 c CA 1.049 57.363 56.329 -0.024 0.000 1.742 51 c CB -1.495 40.988 42.510 -0.044 0.000 2.017 51 c HN 0.656 nan 8.230 nan 0.000 0.481 52 Y N 1.484 121.666 120.300 -0.198 0.000 2.274 52 Y HA 0.026 4.651 4.550 0.125 0.000 0.290 52 Y C 1.866 177.703 175.900 -0.105 0.000 1.145 52 Y CA 0.719 58.718 58.100 -0.168 0.000 1.203 52 Y CB -0.979 37.361 38.460 -0.200 0.000 0.984 52 Y HN 0.476 nan 8.280 nan 0.000 0.533 58 L N 2.837 124.044 121.223 -0.027 0.000 2.416 58 L HA 0.239 4.656 4.340 0.128 0.000 0.272 58 L C -0.263 176.577 176.870 -0.049 0.000 1.161 58 L CA 0.423 55.231 54.840 -0.053 0.000 0.845 58 L CB 0.735 42.732 42.059 -0.103 0.000 1.119 58 L HN 0.021 nan 8.230 nan 0.000 0.464 59 T N 1.351 115.878 114.554 -0.045 0.000 2.881 59 T HA 0.545 4.972 4.350 0.128 0.000 0.291 59 T C 0.674 175.351 174.700 -0.039 0.000 0.990 59 T CA 0.077 62.154 62.100 -0.037 0.000 0.976 59 T CB 1.697 70.549 68.868 -0.027 0.000 0.970 59 T HN 0.942 nan 8.240 nan 0.000 0.438 60 G N 1.303 110.080 108.800 -0.038 0.000 2.179 60 G HA2 -0.201 3.836 3.960 0.128 0.000 0.220 60 G HA3 -0.201 3.836 3.960 0.128 0.000 0.220 60 G C 0.341 175.217 174.900 -0.039 0.000 0.990 60 G CA 0.022 45.102 45.100 -0.034 0.000 0.646 60 G HN 1.380 nan 8.290 nan 0.000 0.517 68 P HA -0.188 nan 4.420 nan 0.000 0.219 68 P C 1.031 178.256 177.300 -0.125 0.000 1.146 68 P CA 1.033 63.898 63.100 -0.392 0.000 0.808 68 P CB 0.272 31.323 31.700 -1.081 0.000 0.779 69 K N 0.269 120.643 120.400 -0.043 0.000 2.044 69 K HA -0.075 4.322 4.320 0.128 0.000 0.204 69 K C 2.069 178.709 176.600 0.066 0.000 1.049 69 K CA 1.894 58.219 56.287 0.064 0.000 0.945 69 K CB -0.187 32.356 32.500 0.072 0.000 0.724 69 K HN -0.040 nan 8.250 nan 0.000 0.440 70 K N 0.805 121.216 120.400 0.018 0.000 2.370 70 K HA 0.085 4.482 4.320 0.128 0.000 0.194 70 K C -0.051 176.498 176.600 -0.086 0.000 1.070 70 K CA 0.464 56.750 56.287 -0.001 0.000 0.998 70 K CB 0.013 nan 32.500 nan 0.000 0.911 70 K HN 0.206 nan 8.250 nan 0.000 0.533 71 D N 1.912 122.273 120.400 -0.065 0.000 2.358 71 D HA 0.135 4.852 4.640 0.128 0.000 0.258 71 D C -0.073 176.165 176.300 -0.103 0.000 1.223 71 D CA 0.093 54.053 54.000 -0.067 0.000 0.886 71 D CB 0.720 41.510 40.800 -0.016 0.000 1.120 71 D HN 0.300 nan 8.370 nan 0.000 0.482 72 R N 1.936 122.312 120.500 -0.208 0.000 2.577 72 R HA 0.463 4.880 4.340 0.128 0.000 0.269 72 R C -0.307 175.928 176.300 -0.109 0.000 1.084 72 R CA -0.527 55.375 56.100 -0.330 0.000 1.163 72 R CB 0.751 30.800 30.300 -0.419 0.000 1.100 72 R HN 0.485 nan 8.270 nan 0.000 0.547 73 Y N -3.187 117.082 120.300 -0.051 0.000 2.705 73 Y HA 0.481 5.108 4.550 0.129 0.000 0.332 73 Y C -0.951 174.982 175.900 0.054 0.000 1.221 73 Y CA -1.320 56.784 58.100 0.006 0.000 1.059 73 Y CB 1.139 39.616 38.460 0.028 0.000 1.298 73 Y HN 0.448 nan 8.280 nan 0.000 0.459 74 S N 0.986 116.901 115.700 0.359 0.000 2.509 74 S HA 0.803 5.351 4.470 0.128 0.000 0.297 74 S C -1.479 173.371 174.600 0.417 0.000 1.118 74 S CA -0.324 58.024 58.200 0.247 0.000 1.074 74 S CB 0.379 63.649 63.200 0.116 0.000 1.038 74 S HN 0.994 nan 8.310 nan 0.000 0.498 75 Y N 0.363 120.780 120.300 0.195 0.000 2.656 75 Y HA 0.784 5.408 4.550 0.125 0.000 0.334 75 Y C -0.979 175.012 175.900 0.151 0.000 1.179 75 Y CA -0.980 57.233 58.100 0.187 0.000 1.050 75 Y CB 0.667 39.282 38.460 0.258 0.000 1.308 75 Y HN 0.459 nan 8.280 nan 0.000 0.456 76 S N 1.261 117.138 115.700 0.295 0.000 2.634 76 S HA 0.359 4.906 4.470 0.128 0.000 0.296 76 S C -2.117 172.727 174.600 0.405 0.000 1.104 76 S CA -0.768 57.543 58.200 0.186 0.000 0.920 76 S CB 1.836 65.115 63.200 0.131 0.000 1.111 76 S HN 0.844 nan 8.310 nan 0.000 0.493 77 W N 3.143 124.496 121.300 0.088 0.000 2.282 77 W HA 0.388 5.129 4.660 0.135 0.000 0.322 77 W C -1.283 175.276 176.519 0.066 0.000 1.011 77 W CA -0.594 56.819 57.345 0.113 0.000 1.392 77 W CB 0.368 29.877 29.460 0.082 0.000 1.215 77 W HN 0.365 nan 8.180 nan 0.000 0.394 78 K N 5.271 125.618 120.400 -0.089 0.000 2.413 78 K HA 0.099 4.496 4.320 0.128 0.000 0.257 78 K C -0.244 176.179 176.600 -0.295 0.000 0.946 78 K CA -0.657 55.545 56.287 -0.140 0.000 0.823 78 K CB 1.657 34.132 32.500 -0.042 0.000 1.109 78 K HN 0.647 nan 8.250 nan 0.000 0.427 79 D N 3.120 123.348 120.400 -0.287 0.000 2.708 79 D HA -0.202 4.515 4.640 0.128 0.000 0.236 79 D C -0.753 175.254 176.300 -0.488 0.000 1.146 79 D CA 0.930 54.762 54.000 -0.280 0.000 0.662 79 D CB -0.995 39.702 40.800 -0.173 0.000 1.059 79 D HN 0.773 nan 8.370 nan 0.000 0.428 80 K N -0.912 118.925 120.400 -0.937 0.000 3.071 80 K HA -0.207 4.190 4.320 0.128 0.000 0.262 80 K C -0.582 175.249 176.600 -1.282 0.000 0.977 80 K CA 1.404 56.750 56.287 -1.568 0.000 0.721 80 K CB -1.983 30.161 32.500 -0.593 0.000 1.293 80 K HN 0.468 nan 8.250 nan 0.000 0.475 81 T N 0.417 114.369 114.554 -1.003 0.000 2.912 81 T HA 0.465 4.892 4.350 0.128 0.000 0.299 81 T C 0.183 174.815 174.700 -0.113 0.000 1.052 81 T CA -0.784 61.075 62.100 -0.401 0.000 0.996 81 T CB 1.656 70.391 68.868 -0.222 0.000 1.070 81 T HN 0.132 nan 8.240 nan 0.000 0.465 82 I N 2.759 123.404 120.570 0.125 0.000 2.517 82 I HA 0.231 4.478 4.170 0.128 0.000 0.285 82 I C -0.353 175.850 176.117 0.145 0.000 1.106 82 I CA -0.199 61.253 61.300 0.253 0.000 1.402 82 I CB 0.545 38.600 38.000 0.092 0.000 1.399 82 I HN 0.237 nan 8.210 nan 0.000 0.535 83 V N 6.784 126.837 119.914 0.232 0.000 2.349 83 V HA 0.186 4.383 4.120 0.128 0.000 0.284 83 V C 0.042 176.256 176.094 0.201 0.000 1.014 83 V CA -0.737 61.652 62.300 0.148 0.000 0.826 83 V CB 1.177 33.065 31.823 0.107 0.000 1.009 83 V HN 0.817 nan 8.190 nan 0.000 0.431 84 c N 4.486 123.161 118.600 0.124 0.000 2.642 84 c HA 0.448 5.095 4.570 0.128 0.000 0.420 84 c C 1.507 175.665 174.090 0.114 0.000 1.349 84 c CA -0.052 56.350 56.329 0.123 0.000 1.821 84 c CB -0.262 42.246 42.510 -0.004 0.000 2.637 84 c HN 1.030 nan 8.230 nan 0.000 0.605 85 G N 1.860 110.751 108.800 0.151 0.000 2.569 85 G HA2 0.437 4.474 3.960 0.128 0.000 0.249 85 G HA3 0.437 4.474 3.960 0.128 0.000 0.249 85 G C 0.799 175.732 174.900 0.055 0.000 1.216 85 G CA 0.427 45.590 45.100 0.106 0.000 0.845 85 G HN 1.003 nan 8.290 nan 0.000 0.568 86 E N 0.522 120.745 120.200 0.038 0.000 2.118 86 E HA -0.203 4.224 4.350 0.128 0.000 0.195 86 E C 1.576 178.183 176.600 0.012 0.000 0.992 86 E CA 1.730 58.140 56.400 0.017 0.000 0.804 86 E CB -0.923 nan 29.700 nan 0.000 0.741 86 E HN 0.853 nan 8.360 nan 0.000 0.458 87 N N -0.015 118.702 118.700 0.030 0.000 1.414 87 N HA -0.318 4.499 4.740 0.128 0.000 0.142 87 N C 0.529 176.045 175.510 0.010 0.000 0.587 87 N CA 2.421 55.489 53.050 0.031 0.000 1.068 87 N CB -0.740 37.767 38.487 0.034 0.000 1.317 87 N HN 0.950 nan 8.380 nan 0.000 0.463 91 c N 0.387 118.958 118.600 -0.049 0.000 2.432 91 c HA -0.014 4.633 4.570 0.128 0.000 0.277 91 c C 2.336 176.371 174.090 -0.093 0.000 1.249 91 c CA 0.889 57.180 56.329 -0.064 0.000 1.725 91 c CB -1.283 41.194 42.510 -0.056 0.000 2.028 91 c HN 0.245 nan 8.230 nan 0.000 0.477 92 L N 0.715 121.888 121.223 -0.083 0.000 2.083 92 L HA -0.147 4.270 4.340 0.128 0.000 0.209 92 L C 2.721 179.449 176.870 -0.237 0.000 1.083 92 L CA 2.000 56.766 54.840 -0.124 0.000 0.752 92 L CB -0.790 41.251 42.059 -0.029 0.000 0.899 92 L HN 0.461 nan 8.230 nan 0.000 0.433 93 K N 0.665 120.975 120.400 -0.151 0.000 2.057 93 K HA -0.194 4.203 4.320 0.128 0.000 0.206 93 K C 1.865 178.365 176.600 -0.166 0.000 1.050 93 K CA 1.433 57.627 56.287 -0.156 0.000 0.935 93 K CB 0.068 32.521 32.500 -0.080 0.000 0.715 93 K HN 0.301 nan 8.250 nan 0.000 0.439 94 E N 0.593 120.719 120.200 -0.123 0.000 2.106 94 E HA -0.195 4.232 4.350 0.128 0.000 0.192 94 E C 1.938 178.473 176.600 -0.108 0.000 0.984 94 E CA 1.000 57.344 56.400 -0.092 0.000 0.806 94 E CB -0.093 29.570 29.700 -0.063 0.000 0.750 94 E HN 0.207 nan 8.360 nan 0.000 0.458 95 L N 0.893 122.016 121.223 -0.167 0.000 2.017 95 L HA -0.168 4.249 4.340 0.128 0.000 0.208 95 L C 2.356 179.092 176.870 -0.224 0.000 1.073 95 L CA 1.720 56.459 54.840 -0.169 0.000 0.745 95 L CB -0.842 41.088 42.059 -0.215 0.000 0.894 95 L HN 0.262 nan 8.230 nan 0.000 0.432 96 c N 0.031 118.288 118.600 -0.571 0.000 2.429 96 c HA -0.130 4.517 4.570 0.128 0.000 0.277 96 c C 2.722 176.685 174.090 -0.212 0.000 1.262 96 c CA 1.060 56.982 56.329 -0.678 0.000 1.733 96 c CB -0.943 41.090 42.510 -0.796 0.000 2.010 96 c HN 0.638 nan 8.230 nan 0.000 0.483 97 E N -0.047 120.064 120.200 -0.147 0.000 2.110 97 E HA -0.156 4.271 4.350 0.128 0.000 0.193 97 E C 2.305 178.908 176.600 0.004 0.000 0.988 97 E CA 1.511 57.875 56.400 -0.060 0.000 0.804 97 E CB -0.770 28.900 29.700 -0.049 0.000 0.745 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.467 120.095 118.600 0.046 0.000 2.413 98 c HA -0.144 4.503 4.570 0.128 0.000 0.276 98 c C 2.272 176.515 174.090 0.256 0.000 1.236 98 c CA 0.806 57.222 56.329 0.144 0.000 1.735 98 c CB -0.798 41.838 42.510 0.211 0.000 2.031 98 c HN 0.408 nan 8.230 nan 0.000 0.474 99 D N 0.467 121.029 120.400 0.270 0.000 2.117 99 D HA -0.130 4.587 4.640 0.128 0.000 0.198 99 D C 2.132 178.455 176.300 0.038 0.000 0.982 99 D CA 1.091 55.233 54.000 0.236 0.000 0.828 99 D CB -0.544 40.436 40.800 0.300 0.000 0.967 99 D HN 0.553 nan 8.370 nan 0.000 0.464 100 K N 0.833 121.229 120.400 -0.007 0.000 2.063 100 K HA -0.125 4.272 4.320 0.128 0.000 0.208 100 K C 1.999 178.581 176.600 -0.030 0.000 1.048 100 K CA 1.383 57.639 56.287 -0.051 0.000 0.928 100 K CB -0.055 32.409 32.500 -0.060 0.000 0.713 100 K HN 0.028 nan 8.250 nan 0.000 0.442 101 A N 0.790 123.609 122.820 -0.003 0.000 1.902 101 A HA -0.123 4.274 4.320 0.128 0.000 0.217 101 A C 2.242 179.804 177.584 -0.037 0.000 1.181 101 A CA 1.637 53.671 52.037 -0.006 0.000 0.623 101 A CB -0.759 18.254 19.000 0.021 0.000 0.818 101 A HN 0.255 nan 8.150 nan 0.000 0.443 102 V N -0.354 119.525 119.914 -0.059 0.000 2.427 102 V HA -0.111 4.086 4.120 0.128 0.000 0.248 102 V C 2.797 178.760 176.094 -0.219 0.000 1.051 102 V CA 2.019 64.212 62.300 -0.178 0.000 1.048 102 V CB -0.623 30.935 31.823 -0.443 0.000 0.666 102 V HN 0.600 nan 8.190 nan 0.000 0.456 103 A N -0.095 122.615 122.820 -0.183 0.000 1.877 103 A HA -0.165 4.232 4.320 0.128 0.000 0.216 103 A C 2.125 179.638 177.584 -0.119 0.000 1.186 103 A CA 2.099 54.033 52.037 -0.172 0.000 0.620 103 A CB -0.584 18.354 19.000 -0.105 0.000 0.822 103 A HN 0.554 nan 8.150 nan 0.000 0.443 104 I N -0.899 119.630 120.570 -0.069 0.000 2.163 104 I HA -0.324 3.923 4.170 0.128 0.000 0.243 104 I C 2.719 178.804 176.117 -0.054 0.000 1.085 104 I CA 1.400 62.676 61.300 -0.039 0.000 1.347 104 I CB -0.407 37.580 38.000 -0.022 0.000 1.044 104 I HN 0.564 nan 8.210 nan 0.000 0.408 105 c N 1.186 119.744 118.600 -0.071 0.000 2.429 105 c HA -0.148 4.499 4.570 0.128 0.000 0.277 105 c C 2.756 176.792 174.090 -0.090 0.000 1.262 105 c CA 0.849 57.138 56.329 -0.067 0.000 1.733 105 c CB -1.036 41.435 42.510 -0.065 0.000 2.010 105 c HN 0.397 nan 8.230 nan 0.000 0.483 106 L N 0.584 121.706 121.223 -0.169 0.000 2.046 106 L HA -0.129 4.288 4.340 0.128 0.000 0.208 106 L C 2.917 179.730 176.870 -0.095 0.000 1.077 106 L CA 1.990 56.698 54.840 -0.220 0.000 0.747 106 L CB -0.860 40.850 42.059 -0.583 0.000 0.896 106 L HN 0.422 nan 8.230 nan 0.000 0.432 107 R N 0.843 121.295 120.500 -0.081 0.000 2.073 107 R HA -0.192 4.225 4.340 0.128 0.000 0.234 107 R C 2.016 178.317 176.300 0.001 0.000 1.134 107 R CA 1.720 57.809 56.100 -0.018 0.000 0.952 107 R CB -0.191 30.108 30.300 -0.003 0.000 0.850 107 R HN 0.369 nan 8.270 nan 0.000 0.433 108 E N -0.094 120.101 120.200 -0.008 0.000 2.209 108 E HA -0.129 4.298 4.350 0.128 0.000 0.196 108 E C 0.746 177.355 176.600 0.015 0.000 0.993 108 E CA 0.867 57.269 56.400 0.003 0.000 0.819 108 E CB 0.040 29.737 29.700 -0.004 0.000 0.745 108 E HN 0.436 nan 8.360 nan 0.000 0.477 109 N N 0.135 118.847 118.700 0.020 0.000 2.214 109 N HA 0.094 4.911 4.740 0.128 0.000 0.214 109 N C 1.221 176.785 175.510 0.089 0.000 1.132 109 N CA -0.007 53.070 53.050 0.045 0.000 0.856 109 N CB 0.592 39.099 38.487 0.035 0.000 1.020 109 N HN 0.159 nan 8.380 nan 0.000 0.509 110 L N 0.428 121.701 121.223 0.084 0.000 2.127 110 L HA -0.110 4.307 4.340 0.128 0.000 0.211 110 L C 2.288 179.232 176.870 0.122 0.000 1.089 110 L CA 1.191 56.099 54.840 0.112 0.000 0.757 110 L CB -0.436 41.656 42.059 0.056 0.000 0.899 110 L HN 0.214 nan 8.230 nan 0.000 0.434 111 G N -1.160 107.693 108.800 0.087 0.000 2.462 111 G HA2 -0.277 3.760 3.960 0.128 0.000 0.220 111 G HA3 -0.277 3.760 3.960 0.128 0.000 0.220 111 G C 1.354 176.317 174.900 0.104 0.000 1.121 111 G CA 1.314 46.462 45.100 0.080 0.000 0.758 111 G HN 0.488 nan 8.290 nan 0.000 0.559 112 T N -3.646 110.984 114.554 0.126 0.000 3.129 112 T HA 0.265 4.692 4.350 0.128 0.000 0.267 112 T C 0.496 175.314 174.700 0.198 0.000 1.018 112 T CA -0.823 61.358 62.100 0.134 0.000 0.903 112 T CB -0.236 68.693 68.868 0.103 0.000 1.067 112 T HN 0.159 nan 8.240 nan 0.000 0.549 113 Y N 3.085 123.441 120.300 0.094 0.000 2.712 113 Y HA 0.300 4.916 4.550 0.110 0.000 0.333 113 Y C 0.110 176.115 175.900 0.176 0.000 1.225 113 Y CA -0.167 58.008 58.100 0.126 0.000 1.499 113 Y CB 0.318 38.792 38.460 0.023 0.000 1.288 113 Y HN 0.186 nan 8.280 nan 0.000 0.575 114 N N 5.683 124.370 118.700 -0.021 0.000 2.483 114 N HA 0.149 4.966 4.740 0.128 0.000 0.267 114 N C 0.022 175.427 175.510 -0.175 0.000 0.998 114 N CA -0.451 52.573 53.050 -0.044 0.000 0.918 114 N CB 1.277 39.672 38.487 -0.152 0.000 1.215 114 N HN 0.773 nan 8.380 nan 0.000 0.500 115 K N 1.669 122.082 120.400 0.022 0.000 2.442 115 K HA -0.157 4.240 4.320 0.128 0.000 0.199 115 K C 1.526 178.045 176.600 -0.134 0.000 1.044 115 K CA 0.946 57.261 56.287 0.047 0.000 0.941 115 K CB 0.235 32.806 32.500 0.119 0.000 0.759 115 K HN 0.585 nan 8.250 nan 0.000 0.472 116 K N -0.208 120.016 120.400 -0.294 0.000 2.283 116 K HA -0.148 4.249 4.320 0.128 0.000 0.202 116 K C 0.827 177.187 176.600 -0.401 0.000 1.048 116 K CA 1.243 57.317 56.287 -0.356 0.000 0.948 116 K CB -0.064 32.160 32.500 -0.461 0.000 0.742 116 K HN 0.101 nan 8.250 nan 0.000 0.458 117 Y N 1.484 121.540 120.300 -0.406 0.000 2.490 117 Y HA 0.215 4.838 4.550 0.121 0.000 0.281 117 Y C 0.740 176.250 175.900 -0.649 0.000 1.174 117 Y CA -0.617 57.084 58.100 -0.665 0.000 1.295 117 Y CB -0.072 37.603 38.460 -1.308 0.000 1.062 117 Y HN -0.021 nan 8.280 nan 0.000 0.522 118 R N 0.370 120.677 120.500 -0.323 0.000 2.442 118 R HA 0.019 4.436 4.340 0.128 0.000 0.291 118 R C -0.577 175.551 176.300 -0.288 0.000 1.069 118 R CA 0.110 55.994 56.100 -0.361 0.000 1.022 118 R CB -0.098 29.946 30.300 -0.427 0.000 0.976 118 R HN 0.342 nan 8.270 nan 0.000 0.443 119 Y N -1.016 119.342 120.300 0.097 0.000 4.490 119 Y HA -0.305 4.270 4.550 0.041 0.000 0.233 119 Y C -0.058 175.886 175.900 0.074 0.000 1.101 119 Y CA 0.894 59.039 58.100 0.075 0.000 2.010 119 Y CB -3.105 35.384 38.460 0.048 0.000 1.622 119 Y HN 0.767 nan 8.280 nan 0.000 0.675 120 H N 1.527 120.649 119.070 0.086 0.000 3.001 120 H HA 0.296 4.925 4.556 0.122 0.000 0.334 120 H C 0.126 175.506 175.328 0.087 0.000 1.034 120 H CA -0.041 56.057 56.048 0.084 0.000 1.420 120 H CB 0.501 30.281 29.762 0.029 0.000 1.405 120 H HN 0.136 nan 8.280 nan 0.000 0.593 121 L N 6.666 127.603 121.223 -0.476 0.000 2.407 121 L HA -0.015 4.402 4.340 0.128 0.000 0.282 121 L C 1.469 178.146 176.870 -0.321 0.000 1.110 121 L CA 0.016 54.644 54.840 -0.353 0.000 0.863 121 L CB 0.321 42.123 42.059 -0.429 0.000 1.207 121 L HN 0.810 nan 8.230 nan 0.000 0.454 122 K N 3.337 123.674 120.400 -0.105 0.000 2.089 122 K HA -0.119 4.278 4.320 0.128 0.000 0.210 122 K C -1.366 175.215 176.600 -0.031 0.000 1.048 122 K CA 0.795 57.089 56.287 0.011 0.000 0.926 122 K CB -1.674 30.834 32.500 0.013 0.000 0.714 122 K HN 0.392 nan 8.250 nan 0.000 0.448 126 c N 1.059 119.835 118.600 0.292 0.000 2.498 126 c HA 0.578 5.225 4.570 0.128 0.000 0.316 126 c C 0.692 174.865 174.090 0.140 0.000 1.209 126 c CA -1.094 55.363 56.329 0.212 0.000 1.518 126 c CB 2.039 44.655 42.510 0.177 0.000 2.147 126 c HN 0.275 nan 8.230 nan 0.000 0.483 130 A N 2.962 125.840 122.820 0.098 0.000 2.386 130 A HA 0.304 4.701 4.320 0.128 0.000 0.248 130 A C -0.364 177.297 177.584 0.127 0.000 1.082 130 A CA -0.136 52.001 52.037 0.168 0.000 0.789 130 A CB 0.192 19.302 19.000 0.183 0.000 1.025 130 A HN 0.718 nan 8.150 nan 0.000 0.490 131 D N 0.922 121.427 120.400 0.176 0.000 2.360 131 D HA 0.201 4.918 4.640 0.128 0.000 0.242 131 D C -0.198 176.165 176.300 0.105 0.000 1.184 131 D CA 0.094 54.167 54.000 0.122 0.000 0.930 131 D CB 0.465 41.339 40.800 0.122 0.000 1.161 131 D HN 0.577 nan 8.370 nan 0.000 0.447 132 D N -0.041 120.394 120.400 0.059 0.000 2.362 132 D HA 0.040 4.757 4.640 0.128 0.000 0.242 132 D C 0.643 176.967 176.300 0.039 0.000 1.132 132 D CA -0.331 53.684 54.000 0.025 0.000 0.907 132 D CB 0.430 41.241 40.800 0.018 0.000 1.195 132 D HN 0.236 nan 8.370 nan 0.000 0.429 133 c N 0.000 118.598 118.600 -0.004 0.000 2.653 133 c HA 0.000 4.647 4.570 0.128 0.000 0.325 133 c CA 0.000 56.336 56.329 0.012 0.000 1.963 133 c CB 0.000 42.489 42.510 -0.034 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568