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 3d54_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPLFKFAIDV QYRSNVRDPR GETIERVLRE EKGLPVKKLR LGKSIHLEVE DATA SEQUENCE AENKEKAYEI VKKACEELLV NPVVEEYEVR EL 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 P HA 0.649 nan 4.420 nan 0.000 0.282 2 P C -1.364 175.740 177.300 -0.327 0.000 1.249 2 P CA -0.527 62.449 63.100 -0.206 0.000 0.806 2 P CB 1.547 33.105 31.700 -0.236 0.000 0.984 3 L N 2.481 123.430 121.223 -0.456 0.000 2.322 3 L HA 0.432 4.772 4.340 0.000 0.000 0.279 3 L C -0.315 176.128 176.870 -0.711 0.000 1.036 3 L CA -0.098 54.520 54.840 -0.370 0.000 0.807 3 L CB 0.545 42.489 42.059 -0.191 0.000 1.226 3 L HN 0.265 nan 8.230 nan 0.000 0.433 4 F N 1.971 121.909 119.950 -0.019 0.000 2.577 4 F HA 0.430 4.957 4.527 -0.000 0.000 0.344 4 F C 0.040 175.682 175.800 -0.264 0.000 1.145 4 F CA -1.006 56.898 58.000 -0.160 0.000 0.996 4 F CB 1.108 40.058 39.000 -0.083 0.000 1.248 4 F HN 0.252 nan 8.300 nan 0.000 0.447 5 K N 3.662 123.946 120.400 -0.194 0.000 2.322 5 K HA 0.532 4.852 4.320 0.000 0.000 0.283 5 K C -1.167 175.216 176.600 -0.361 0.000 1.042 5 K CA 0.007 56.199 56.287 -0.158 0.000 0.958 5 K CB 0.792 33.222 32.500 -0.115 0.000 0.984 5 K HN 0.330 nan 8.250 nan 0.000 0.473 6 F N 0.450 120.419 119.950 0.032 0.000 2.620 6 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 6 F C -0.482 175.266 175.800 -0.085 0.000 1.069 6 F CA -0.967 57.041 58.000 0.012 0.000 0.953 6 F CB 2.144 41.179 39.000 0.059 0.000 1.322 6 F HN 0.477 nan 8.300 nan 0.000 0.479 7 A N 2.505 125.414 122.820 0.149 0.000 2.446 7 A HA 0.738 5.058 4.320 0.000 0.000 0.282 7 A C -1.268 176.388 177.584 0.120 0.000 1.102 7 A CA -0.409 51.621 52.037 -0.012 0.000 0.737 7 A CB 0.327 19.167 19.000 -0.267 0.000 1.212 7 A HN 0.640 nan 8.150 nan 0.000 0.434 8 I N 2.332 122.986 120.570 0.141 0.000 2.315 8 I HA 0.218 4.388 4.170 0.000 0.000 0.291 8 I C -0.250 175.955 176.117 0.147 0.000 1.006 8 I CA -0.323 61.063 61.300 0.143 0.000 1.265 8 I CB 1.333 39.386 38.000 0.088 0.000 1.387 8 I HN 0.567 nan 8.210 nan 0.000 0.475 9 D N 7.161 127.654 120.400 0.154 0.000 2.359 9 D HA 0.275 4.915 4.640 0.000 0.000 0.230 9 D C -0.813 175.576 176.300 0.150 0.000 1.118 9 D CA -0.202 53.880 54.000 0.137 0.000 0.844 9 D CB 1.507 42.376 40.800 0.115 0.000 1.059 9 D HN 0.144 nan 8.370 nan 0.000 0.493 10 V N 4.044 124.038 119.914 0.134 0.000 2.483 10 V HA 0.394 4.514 4.120 0.000 0.000 0.295 10 V C 0.212 176.390 176.094 0.141 0.000 1.035 10 V CA -0.681 61.699 62.300 0.134 0.000 0.896 10 V CB 1.753 33.629 31.823 0.088 0.000 0.986 10 V HN 0.492 nan 8.190 nan 0.000 0.447 11 Q N 1.686 121.574 119.800 0.147 0.000 2.456 11 Q HA 0.481 4.821 4.340 0.000 0.000 0.284 11 Q C -1.352 174.780 176.000 0.221 0.000 1.061 11 Q CA -0.657 55.264 55.803 0.196 0.000 0.799 11 Q CB 2.763 31.585 28.738 0.140 0.000 1.445 11 Q HN 0.714 nan 8.270 nan 0.000 0.411 12 Y N 0.480 120.799 120.300 0.032 0.000 2.326 12 Y HA 0.214 4.764 4.550 0.000 0.000 0.333 12 Y C 1.130 177.046 175.900 0.025 0.000 1.240 12 Y CA -0.261 57.855 58.100 0.027 0.000 1.365 12 Y CB 0.799 39.271 38.460 0.020 0.000 1.289 12 Y HN 0.318 nan 8.280 nan 0.000 0.548 13 R N 0.407 120.983 120.500 0.128 0.000 2.697 13 R HA -0.061 4.279 4.340 0.000 0.000 0.265 13 R C 0.959 177.315 176.300 0.093 0.000 1.009 13 R CA 0.325 56.474 56.100 0.081 0.000 1.099 13 R CB 0.283 30.611 30.300 0.047 0.000 0.965 13 R HN 0.728 nan 8.270 nan 0.000 0.428 14 S N 1.677 117.414 115.700 0.063 0.000 2.584 14 S HA -0.091 4.379 4.470 0.000 0.000 0.240 14 S C 0.457 175.083 174.600 0.044 0.000 0.975 14 S CA 1.014 59.244 58.200 0.050 0.000 0.949 14 S CB -0.202 63.019 63.200 0.035 0.000 0.761 14 S HN 0.585 nan 8.310 nan 0.000 0.536 15 N N -0.515 118.215 118.700 0.049 0.000 2.118 15 N HA 0.172 4.912 4.740 0.000 0.000 0.226 15 N C -0.895 174.646 175.510 0.051 0.000 1.305 15 N CA 0.021 53.095 53.050 0.040 0.000 0.890 15 N CB 1.076 39.581 38.487 0.030 0.000 1.118 15 N HN 0.038 nan 8.380 nan 0.000 0.511 16 V N 1.853 121.814 119.914 0.078 0.000 2.432 16 V HA 0.257 4.377 4.120 0.000 0.000 0.271 16 V C 0.701 176.856 176.094 0.101 0.000 1.046 16 V CA -0.594 61.770 62.300 0.106 0.000 0.945 16 V CB 1.005 32.925 31.823 0.163 0.000 0.992 16 V HN 0.163 nan 8.190 nan 0.000 0.471 17 R N 2.921 123.461 120.500 0.067 0.000 2.489 17 R HA 0.126 4.466 4.340 0.000 0.000 0.287 17 R C -0.624 175.674 176.300 -0.003 0.000 1.053 17 R CA -0.023 56.093 56.100 0.028 0.000 1.036 17 R CB 0.374 30.685 30.300 0.018 0.000 0.966 17 R HN 0.730 nan 8.270 nan 0.000 0.432 18 D N 5.070 125.432 120.400 -0.063 0.000 2.404 18 D HA 0.270 4.910 4.640 0.000 0.000 0.267 18 D C -2.041 174.192 176.300 -0.112 0.000 1.194 18 D CA -2.122 51.777 54.000 -0.169 0.000 0.910 18 D CB 1.585 42.219 40.800 -0.276 0.000 1.090 18 D HN 0.228 nan 8.370 nan 0.000 0.511 19 P HA 0.011 nan 4.420 nan 0.000 0.233 19 P C 1.395 178.658 177.300 -0.061 0.000 1.167 19 P CA 0.119 63.187 63.100 -0.054 0.000 0.770 19 P CB 0.327 32.007 31.700 -0.034 0.000 0.837 20 R N 0.063 120.510 120.500 -0.089 0.000 2.148 20 R HA 0.009 4.349 4.340 0.000 0.000 0.227 20 R C 1.994 178.249 176.300 -0.075 0.000 1.103 20 R CA 1.675 57.726 56.100 -0.081 0.000 0.983 20 R CB -1.036 29.197 30.300 -0.112 0.000 0.874 20 R HN 0.205 nan 8.270 nan 0.000 0.451 21 G N -0.646 108.100 108.800 -0.089 0.000 2.595 21 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 21 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 21 G C 1.160 176.033 174.900 -0.046 0.000 1.141 21 G CA -0.192 44.866 45.100 -0.069 0.000 0.806 21 G HN 0.317 nan 8.290 nan 0.000 0.530 22 E N 0.007 120.181 120.200 -0.043 0.000 2.216 22 E HA -0.034 4.316 4.350 0.000 0.000 0.192 22 E C 2.429 179.015 176.600 -0.023 0.000 0.988 22 E CA 0.741 57.124 56.400 -0.028 0.000 0.834 22 E CB 0.106 29.791 29.700 -0.025 0.000 0.772 22 E HN 0.242 nan 8.360 nan 0.000 0.479 23 T N 0.859 115.397 114.554 -0.027 0.000 2.904 23 T HA -0.022 4.328 4.350 0.000 0.000 0.267 23 T C 1.794 176.482 174.700 -0.019 0.000 1.059 23 T CA 0.602 62.689 62.100 -0.022 0.000 1.137 23 T CB 0.034 68.888 68.868 -0.023 0.000 0.879 23 T HN 0.113 nan 8.240 nan 0.000 0.467 24 I N 0.445 121.001 120.570 -0.023 0.000 2.406 24 I HA -0.055 4.115 4.170 0.000 0.000 0.249 24 I C 2.593 178.702 176.117 -0.014 0.000 1.122 24 I CA 1.031 62.320 61.300 -0.018 0.000 1.431 24 I CB -0.223 37.764 38.000 -0.022 0.000 1.087 24 I HN 0.300 nan 8.210 nan 0.000 0.424 25 E N 1.184 121.375 120.200 -0.015 0.000 2.031 25 E HA -0.219 4.131 4.350 0.000 0.000 0.193 25 E C 2.381 178.976 176.600 -0.009 0.000 0.994 25 E CA 1.099 57.492 56.400 -0.011 0.000 0.800 25 E CB 0.094 29.787 29.700 -0.011 0.000 0.752 25 E HN 0.277 nan 8.360 nan 0.000 0.447 26 R N 0.190 120.684 120.500 -0.010 0.000 2.134 26 R HA -0.207 4.133 4.340 0.000 0.000 0.248 26 R C 2.382 178.678 176.300 -0.007 0.000 1.143 26 R CA 1.607 57.702 56.100 -0.008 0.000 0.957 26 R CB -0.879 29.416 30.300 -0.009 0.000 0.867 26 R HN 0.171 nan 8.270 nan 0.000 0.441 27 V N 2.302 122.212 119.914 -0.008 0.000 2.220 27 V HA -0.211 3.909 4.120 0.000 0.000 0.242 27 V C 1.970 178.061 176.094 -0.005 0.000 1.041 27 V CA 1.929 64.225 62.300 -0.007 0.000 0.990 27 V CB -0.607 31.211 31.823 -0.008 0.000 0.634 27 V HN 0.421 nan 8.190 nan 0.000 0.452 28 L N -0.640 120.580 121.223 -0.005 0.000 2.974 28 L HA 0.218 4.558 4.340 0.000 0.000 0.250 28 L C 1.349 178.217 176.870 -0.003 0.000 1.376 28 L CA 0.782 55.620 54.840 -0.003 0.000 1.170 28 L CB -0.608 41.449 42.059 -0.003 0.000 1.577 28 L HN 0.230 nan 8.230 nan 0.000 0.429 29 R N -0.788 119.710 120.500 -0.003 0.000 2.650 29 R HA 0.164 4.504 4.340 0.000 0.000 0.212 29 R C 1.277 177.576 176.300 -0.002 0.000 0.904 29 R CA 0.211 56.309 56.100 -0.002 0.000 1.021 29 R CB 0.456 30.755 30.300 -0.002 0.000 1.519 29 R HN 0.449 nan 8.270 nan 0.000 0.639 30 E N 0.197 120.396 120.200 -0.003 0.000 2.389 30 E HA 0.040 4.390 4.350 0.000 0.000 0.199 30 E C 0.842 177.440 176.600 -0.002 0.000 0.978 30 E CA 0.462 56.860 56.400 -0.002 0.000 0.912 30 E CB 0.736 30.434 29.700 -0.003 0.000 0.907 30 E HN 0.222 nan 8.360 nan 0.000 0.494 31 E N -0.049 120.150 120.200 -0.003 0.000 2.434 31 E HA 0.078 4.428 4.350 0.000 0.000 0.207 31 E C 1.105 177.704 176.600 -0.002 0.000 0.929 31 E CA 0.225 56.623 56.400 -0.002 0.000 1.001 31 E CB 0.647 30.346 29.700 -0.003 0.000 1.016 31 E HN -0.115 nan 8.360 nan 0.000 0.502 32 K N -0.293 120.106 120.400 -0.002 0.000 2.438 32 K HA 0.154 4.474 4.320 0.000 0.000 0.206 32 K C 0.512 177.111 176.600 -0.001 0.000 1.081 32 K CA 0.415 56.701 56.287 -0.001 0.000 1.053 32 K CB 1.400 33.899 32.500 -0.002 0.000 0.908 32 K HN 0.166 nan 8.250 nan 0.000 0.556 33 G N 2.803 111.602 108.800 -0.001 0.000 2.396 33 G HA2 -0.245 3.715 3.960 0.000 0.000 0.288 33 G HA3 -0.245 3.715 3.960 0.000 0.000 0.288 33 G C -0.365 174.535 174.900 -0.000 0.000 0.926 33 G CA 0.384 45.483 45.100 -0.001 0.000 1.211 33 G HN 0.093 nan 8.290 nan 0.000 0.496 34 L N 0.369 121.592 121.223 -0.000 0.000 2.334 34 L HA 0.573 4.913 4.340 0.000 0.000 0.276 34 L C -2.113 174.757 176.870 0.001 0.000 1.014 34 L CA -2.440 52.401 54.840 0.001 0.000 0.815 34 L CB 1.941 44.000 42.059 0.001 0.000 1.268 34 L HN -0.147 nan 8.230 nan 0.000 0.428 35 P HA 0.139 nan 4.420 nan 0.000 0.260 35 P C -0.838 176.463 177.300 0.002 0.000 1.651 35 P CA 0.125 63.226 63.100 0.001 0.000 1.139 35 P CB 0.447 32.148 31.700 0.002 0.000 1.756 36 V N 4.508 124.423 119.914 0.001 0.000 2.443 36 V HA 0.260 4.380 4.120 0.000 0.000 0.272 36 V C -0.369 175.726 176.094 0.001 0.000 1.002 36 V CA -0.728 61.573 62.300 0.002 0.000 0.840 36 V CB 0.441 32.265 31.823 0.002 0.000 1.042 36 V HN 0.216 nan 8.190 nan 0.000 0.446 37 K N 4.127 124.528 120.400 0.002 0.000 2.126 37 K HA 0.495 4.815 4.320 0.000 0.000 0.257 37 K C -0.181 176.420 176.600 0.002 0.000 1.007 37 K CA -0.709 55.579 56.287 0.001 0.000 0.928 37 K CB 0.650 33.151 32.500 0.002 0.000 1.013 37 K HN 0.546 nan 8.250 nan 0.000 0.473 38 K N 1.285 121.685 120.400 0.001 0.000 5.422 38 K HA -0.163 4.157 4.320 0.000 0.000 0.441 38 K C -1.782 174.820 176.600 0.003 0.000 1.132 38 K CA 0.022 56.311 56.287 0.003 0.000 1.304 38 K CB -0.661 31.842 32.500 0.005 0.000 1.710 38 K HN 0.619 nan 8.250 nan 0.000 0.405 39 L N 3.329 124.552 121.223 -0.001 0.000 2.406 39 L HA 0.534 4.874 4.340 0.000 0.000 0.272 39 L C -0.641 176.224 176.870 -0.008 0.000 0.980 39 L CA -0.621 54.218 54.840 -0.002 0.000 0.831 39 L CB 1.181 43.237 42.059 -0.005 0.000 1.253 39 L HN 0.344 nan 8.230 nan 0.000 0.406 40 R N 4.505 125.004 120.500 -0.002 0.000 2.668 40 R HA 0.653 4.993 4.340 0.000 0.000 0.279 40 R C -1.527 174.766 176.300 -0.013 0.000 0.976 40 R CA -0.886 55.208 56.100 -0.009 0.000 0.978 40 R CB 2.097 32.408 30.300 0.018 0.000 1.133 40 R HN 0.481 nan 8.270 nan 0.000 0.484 41 L N 1.115 122.311 121.223 -0.046 0.000 2.381 41 L HA 0.812 5.152 4.340 0.000 0.000 0.268 41 L C -0.733 176.121 176.870 -0.027 0.000 0.997 41 L CA -0.064 54.752 54.840 -0.040 0.000 0.818 41 L CB 1.796 43.813 42.059 -0.068 0.000 1.310 41 L HN 0.821 nan 8.230 nan 0.000 0.416 42 G N 3.715 112.535 108.800 0.034 0.000 2.548 42 G HA2 0.380 4.340 3.960 0.000 0.000 0.301 42 G HA3 0.380 4.340 3.960 0.000 0.000 0.301 42 G C -1.709 173.249 174.900 0.096 0.000 1.349 42 G CA -0.708 44.459 45.100 0.112 0.000 0.792 42 G HN 0.564 nan 8.290 nan 0.000 0.481 43 K N -0.440 120.029 120.400 0.115 0.000 2.106 43 K HA 0.715 5.035 4.320 0.000 0.000 0.246 43 K C -0.731 175.920 176.600 0.085 0.000 0.987 43 K CA -0.627 55.711 56.287 0.085 0.000 0.904 43 K CB 1.821 34.368 32.500 0.078 0.000 1.071 43 K HN 0.344 nan 8.250 nan 0.000 0.453 44 S N 1.632 117.378 115.700 0.076 0.000 2.775 44 S HA 0.428 4.898 4.470 0.000 0.000 0.277 44 S C -1.168 173.505 174.600 0.121 0.000 1.156 44 S CA -0.713 57.553 58.200 0.109 0.000 1.081 44 S CB 0.168 63.431 63.200 0.107 0.000 1.054 44 S HN 0.458 nan 8.310 nan 0.000 0.482 45 I N 5.329 125.993 120.570 0.156 0.000 2.362 45 I HA 0.415 4.585 4.170 0.000 0.000 0.289 45 I C 0.127 176.406 176.117 0.270 0.000 0.994 45 I CA -0.590 60.800 61.300 0.151 0.000 1.158 45 I CB 1.306 39.352 38.000 0.075 0.000 1.315 45 I HN 0.567 nan 8.210 nan 0.000 0.451 46 H N 7.124 126.231 119.070 0.061 0.000 2.467 46 H HA 0.689 5.245 4.556 0.000 0.000 0.326 46 H C -0.963 174.416 175.328 0.085 0.000 1.094 46 H CA -0.940 55.158 56.048 0.083 0.000 1.253 46 H CB 1.983 31.785 29.762 0.065 0.000 1.439 46 H HN 0.408 nan 8.280 nan 0.000 0.479 47 L N 0.265 121.615 121.223 0.213 0.000 2.526 47 L HA 0.465 4.805 4.340 0.000 0.000 0.263 47 L C -0.861 176.138 176.870 0.214 0.000 0.943 47 L CA -0.930 54.014 54.840 0.174 0.000 0.859 47 L CB 2.190 44.323 42.059 0.125 0.000 1.313 47 L HN 0.482 nan 8.230 nan 0.000 0.406 48 E N 1.867 122.165 120.200 0.163 0.000 2.277 48 E HA 0.756 5.106 4.350 0.000 0.000 0.274 48 E C -1.109 175.601 176.600 0.185 0.000 1.022 48 E CA -0.966 55.530 56.400 0.161 0.000 0.853 48 E CB 2.858 32.607 29.700 0.082 0.000 1.086 48 E HN 0.467 nan 8.360 nan 0.000 0.397 49 V N 2.385 122.448 119.914 0.248 0.000 2.841 49 V HA 0.194 4.314 4.120 0.000 0.000 0.310 49 V C -0.902 175.341 176.094 0.248 0.000 1.090 49 V CA -0.743 61.707 62.300 0.250 0.000 0.930 49 V CB 2.279 34.300 31.823 0.330 0.000 1.014 49 V HN 0.640 nan 8.190 nan 0.000 0.425 50 E N 2.551 122.858 120.200 0.178 0.000 2.166 50 E HA 0.805 5.155 4.350 0.000 0.000 0.275 50 E C -0.294 176.419 176.600 0.189 0.000 0.941 50 E CA -0.263 56.229 56.400 0.154 0.000 0.784 50 E CB 2.189 31.939 29.700 0.083 0.000 1.115 50 E HN 0.886 nan 8.360 nan 0.000 0.399 51 A N 2.708 125.674 122.820 0.243 0.000 2.506 51 A HA 0.330 4.650 4.320 0.000 0.000 0.305 51 A C -0.298 177.416 177.584 0.216 0.000 1.166 51 A CA -0.612 51.547 52.037 0.204 0.000 0.638 51 A CB 0.537 19.654 19.000 0.194 0.000 1.336 51 A HN 0.500 nan 8.150 nan 0.000 0.493 52 E N 0.451 120.743 120.200 0.155 0.000 2.014 52 E HA 0.085 4.435 4.350 0.000 0.000 0.190 52 E C 0.706 177.413 176.600 0.178 0.000 0.980 52 E CA 1.684 58.164 56.400 0.133 0.000 0.807 52 E CB -0.118 29.629 29.700 0.078 0.000 0.770 52 E HN 0.775 nan 8.360 nan 0.000 0.451 53 N N -1.097 117.665 118.700 0.104 0.000 2.890 53 N HA 0.226 4.966 4.740 0.000 0.000 0.317 53 N C 0.282 175.624 175.510 -0.280 0.000 1.355 53 N CA -0.802 52.269 53.050 0.035 0.000 0.803 53 N CB 1.045 39.536 38.487 0.006 0.000 1.465 53 N HN -0.153 nan 8.380 nan 0.000 0.591 54 K N -0.664 119.455 120.400 -0.468 0.000 2.167 54 K HA -0.034 4.286 4.320 0.000 0.000 0.203 54 K C 1.245 177.665 176.600 -0.300 0.000 1.052 54 K CA 0.837 56.635 56.287 -0.814 0.000 0.956 54 K CB 0.041 32.230 32.500 -0.517 0.000 0.735 54 K HN 0.630 nan 8.250 nan 0.000 0.451 55 E N 0.394 120.505 120.200 -0.148 0.000 2.208 55 E HA -0.152 4.198 4.350 0.000 0.000 0.193 55 E C 1.394 178.000 176.600 0.010 0.000 0.988 55 E CA 0.902 57.276 56.400 -0.042 0.000 0.828 55 E CB 0.315 29.991 29.700 -0.039 0.000 0.763 55 E HN 0.060 nan 8.360 nan 0.000 0.478 56 K N -0.461 119.924 120.400 -0.025 0.000 2.361 56 K HA 0.114 4.434 4.320 0.000 0.000 0.196 56 K C 1.516 178.119 176.600 0.005 0.000 1.039 56 K CA 0.649 56.938 56.287 0.003 0.000 1.001 56 K CB 0.277 32.783 32.500 0.010 0.000 0.795 56 K HN 0.053 nan 8.250 nan 0.000 0.495 57 A N -0.315 122.492 122.820 -0.021 0.000 1.898 57 A HA -0.116 4.204 4.320 0.000 0.000 0.214 57 A C 1.911 179.497 177.584 0.003 0.000 1.183 57 A CA 0.855 52.918 52.037 0.043 0.000 0.622 57 A CB -0.683 18.312 19.000 -0.009 0.000 0.824 57 A HN 0.465 nan 8.150 nan 0.000 0.444 58 Y N 0.863 121.090 120.300 -0.122 0.000 2.333 58 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 58 Y C 2.123 177.895 175.900 -0.215 0.000 1.144 58 Y CA 1.781 59.715 58.100 -0.276 0.000 1.228 58 Y CB 0.089 38.481 38.460 -0.112 0.000 0.985 58 Y HN 0.296 nan 8.280 nan 0.000 0.542 59 E N 0.358 120.496 120.200 -0.104 0.000 2.150 59 E HA -0.153 4.197 4.350 0.000 0.000 0.193 59 E C 2.245 178.739 176.600 -0.177 0.000 0.985 59 E CA 1.339 57.665 56.400 -0.123 0.000 0.814 59 E CB -0.221 29.466 29.700 -0.022 0.000 0.752 59 E HN 0.616 nan 8.360 nan 0.000 0.466 60 I N 0.371 120.846 120.570 -0.159 0.000 2.286 60 I HA -0.211 3.959 4.170 0.000 0.000 0.245 60 I C 2.331 178.322 176.117 -0.210 0.000 1.104 60 I CA 0.580 61.800 61.300 -0.134 0.000 1.397 60 I CB -0.227 37.735 38.000 -0.063 0.000 1.072 60 I HN -0.077 nan 8.210 nan 0.000 0.417 61 V N 0.816 120.524 119.914 -0.343 0.000 2.295 61 V HA -0.294 3.826 4.120 0.000 0.000 0.246 61 V C 2.453 178.313 176.094 -0.390 0.000 1.049 61 V CA 1.815 63.865 62.300 -0.416 0.000 1.024 61 V CB -0.750 30.641 31.823 -0.719 0.000 0.648 61 V HN 0.379 nan 8.190 nan 0.000 0.447 62 K N -0.069 120.045 120.400 -0.477 0.000 2.280 62 K HA -0.201 4.119 4.320 0.000 0.000 0.202 62 K C 2.248 178.724 176.600 -0.206 0.000 1.047 62 K CA 1.291 57.376 56.287 -0.336 0.000 0.942 62 K CB -0.036 32.223 32.500 -0.402 0.000 0.739 62 K HN 0.412 nan 8.250 nan 0.000 0.457 63 K N -0.083 120.202 120.400 -0.193 0.000 2.044 63 K HA -0.021 4.299 4.320 0.000 0.000 0.204 63 K C 1.935 178.449 176.600 -0.144 0.000 1.049 63 K CA 0.937 57.144 56.287 -0.133 0.000 0.945 63 K CB -0.076 32.362 32.500 -0.103 0.000 0.724 63 K HN 0.103 nan 8.250 nan 0.000 0.440 64 A N 0.642 123.366 122.820 -0.161 0.000 2.024 64 A HA -0.183 4.137 4.320 0.000 0.000 0.220 64 A C 2.278 179.742 177.584 -0.199 0.000 1.164 64 A CA 1.646 53.593 52.037 -0.152 0.000 0.643 64 A CB -0.914 18.003 19.000 -0.139 0.000 0.806 64 A HN 0.541 nan 8.150 nan 0.000 0.451 65 C N -0.768 118.358 119.300 -0.289 0.000 2.467 65 C HA 0.024 4.484 4.460 0.000 0.000 0.279 65 C C 2.532 177.307 174.990 -0.358 0.000 1.347 65 C CA 0.808 59.555 59.018 -0.451 0.000 1.748 65 C CB -0.776 26.438 27.740 -0.876 0.000 1.977 65 C HN 0.591 nan 8.230 nan 0.000 0.501 66 E N 0.923 120.986 120.200 -0.228 0.000 2.216 66 E HA -0.110 4.240 4.350 0.000 0.000 0.192 66 E C 1.640 178.178 176.600 -0.104 0.000 0.988 66 E CA 1.086 57.408 56.400 -0.130 0.000 0.834 66 E CB -0.267 29.392 29.700 -0.069 0.000 0.772 66 E HN 0.884 nan 8.360 nan 0.000 0.479 67 E N -1.170 118.965 120.200 -0.108 0.000 2.641 67 E HA 0.126 4.476 4.350 0.000 0.000 0.224 67 E C 1.213 177.766 176.600 -0.077 0.000 0.951 67 E CA -0.040 56.313 56.400 -0.078 0.000 1.102 67 E CB 0.389 30.050 29.700 -0.064 0.000 1.091 67 E HN 0.016 nan 8.360 nan 0.000 0.507 68 L N -0.480 120.685 121.223 -0.098 0.000 2.230 68 L HA 0.324 4.664 4.340 0.000 0.000 0.164 68 L C 1.263 178.071 176.870 -0.102 0.000 1.237 68 L CA 0.347 55.136 54.840 -0.085 0.000 1.030 68 L CB -0.131 41.884 42.059 -0.074 0.000 2.103 68 L HN 0.148 nan 8.230 nan 0.000 0.490 69 L N -0.188 120.952 121.223 -0.138 0.000 2.068 69 L HA 0.098 4.438 4.340 0.000 0.000 0.204 69 L C 0.179 176.959 176.870 -0.151 0.000 1.076 69 L CA 0.479 55.236 54.840 -0.137 0.000 0.753 69 L CB 0.047 42.008 42.059 -0.163 0.000 0.910 69 L HN -0.042 nan 8.230 nan 0.000 0.439 70 V N 0.269 120.051 119.914 -0.221 0.000 2.472 70 V HA 0.186 4.306 4.120 0.000 0.000 0.290 70 V C -0.206 175.804 176.094 -0.140 0.000 1.037 70 V CA -0.799 61.381 62.300 -0.200 0.000 0.908 70 V CB 1.485 33.109 31.823 -0.332 0.000 0.985 70 V HN 0.179 nan 8.190 nan 0.000 0.454 71 N N 6.877 125.509 118.700 -0.114 0.000 2.439 71 N HA 0.260 5.000 4.740 0.000 0.000 0.243 71 N C -1.174 174.289 175.510 -0.078 0.000 1.088 71 N CA -2.152 50.839 53.050 -0.098 0.000 0.940 71 N CB 1.281 39.697 38.487 -0.118 0.000 1.180 71 N HN 0.357 nan 8.380 nan 0.000 0.505 72 P HA -0.125 nan 4.420 nan 0.000 0.234 72 P C 0.898 178.183 177.300 -0.025 0.000 1.162 72 P CA 0.591 63.682 63.100 -0.014 0.000 0.759 72 P CB 0.461 32.159 31.700 -0.003 0.000 0.813 73 V N 0.207 120.092 119.914 -0.049 0.000 2.302 73 V HA -0.108 4.012 4.120 0.000 0.000 0.243 73 V C 2.394 178.453 176.094 -0.058 0.000 1.036 73 V CA 2.103 64.375 62.300 -0.046 0.000 1.020 73 V CB -0.676 31.119 31.823 -0.048 0.000 0.657 73 V HN 0.100 nan 8.190 nan 0.000 0.453 74 V N -3.108 116.740 119.914 -0.110 0.000 3.382 74 V HA 0.432 4.552 4.120 0.000 0.000 0.296 74 V C 0.271 176.240 176.094 -0.207 0.000 1.529 74 V CA -0.243 61.974 62.300 -0.139 0.000 1.048 74 V CB -0.020 31.701 31.823 -0.170 0.000 0.878 74 V HN 0.471 nan 8.190 nan 0.000 0.442 75 E N 2.146 122.239 120.200 -0.178 0.000 2.195 75 E HA 0.586 4.936 4.350 0.000 0.000 0.271 75 E C -0.835 175.770 176.600 0.008 0.000 0.923 75 E CA -0.503 55.814 56.400 -0.138 0.000 0.790 75 E CB 2.034 31.628 29.700 -0.176 0.000 1.155 75 E HN 0.742 nan 8.360 nan 0.000 0.402 76 E N 2.067 122.303 120.200 0.059 0.000 2.227 76 E HA 0.481 4.831 4.350 0.000 0.000 0.268 76 E C -1.195 175.512 176.600 0.178 0.000 0.907 76 E CA -0.941 55.517 56.400 0.098 0.000 0.786 76 E CB 1.311 31.032 29.700 0.036 0.000 1.191 76 E HN 0.486 nan 8.360 nan 0.000 0.411 77 Y N -1.054 119.245 120.300 -0.002 0.000 2.545 77 Y HA 0.650 5.200 4.550 -0.000 0.000 0.348 77 Y C -1.013 174.900 175.900 0.020 0.000 1.002 77 Y CA -1.393 56.712 58.100 0.007 0.000 1.039 77 Y CB 2.013 40.467 38.460 -0.010 0.000 1.271 77 Y HN 0.643 nan 8.280 nan 0.000 0.467 78 E N 2.588 122.826 120.200 0.063 0.000 2.281 78 E HA 0.482 4.832 4.350 0.000 0.000 0.266 78 E C -2.096 174.580 176.600 0.126 0.000 0.893 78 E CA -0.756 55.650 56.400 0.011 0.000 0.798 78 E CB 2.663 32.372 29.700 0.015 0.000 1.245 78 E HN 0.809 nan 8.360 nan 0.000 0.410 79 V N 5.230 125.239 119.914 0.159 0.000 2.532 79 V HA 0.728 4.848 4.120 0.000 0.000 0.295 79 V C -0.710 175.521 176.094 0.228 0.000 1.041 79 V CA -0.270 62.161 62.300 0.218 0.000 0.926 79 V CB 1.311 33.270 31.823 0.225 0.000 0.992 79 V HN 0.773 nan 8.190 nan 0.000 0.457 80 R N 3.570 124.210 120.500 0.234 0.000 2.836 80 R HA 0.702 5.042 4.340 0.000 0.000 0.269 80 R C -0.987 175.441 176.300 0.213 0.000 1.010 80 R CA -0.958 55.255 56.100 0.188 0.000 0.930 80 R CB 2.005 32.365 30.300 0.099 0.000 1.218 80 R HN 0.637 nan 8.270 nan 0.000 0.473 81 E N 0.716 120.976 120.200 0.099 0.000 2.280 81 E HA 0.475 4.825 4.350 0.000 0.000 0.264 81 E C -0.520 176.036 176.600 -0.075 0.000 1.064 81 E CA -0.742 55.626 56.400 -0.053 0.000 0.900 81 E CB 1.344 30.986 29.700 -0.097 0.000 1.123 81 E HN 0.299 nan 8.360 nan 0.000 0.418 82 L N 0.000 121.142 121.223 -0.135 0.000 2.949 82 L HA 0.000 4.340 4.340 0.000 0.000 0.249 82 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 82 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502