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 3hay_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRLGKVLHY AKQGFLIVRT NWVPSLNDRV VDKRLQFVGI VKDVFGPVKM DATA SEQUENCE PYVAIKPKVS NPEIYVGEVL YVDE 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 0.000 1 M C 0.000 176.342 176.300 0.069 0.000 0.000 1 M CA 0.000 55.326 55.300 0.044 0.000 0.000 1 M CB 0.000 32.615 32.600 0.025 0.000 0.000 2 K N 1.050 121.509 120.400 0.098 0.000 2.316 2 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 2 K C -1.320 175.350 176.600 0.117 0.000 0.934 2 K CA -0.762 55.520 56.287 -0.009 0.000 0.802 2 K CB 2.833 35.119 32.500 -0.357 0.000 1.171 2 K HN 0.790 nan 8.250 nan 0.000 0.426 3 R N 3.084 123.567 120.500 -0.028 0.000 2.457 3 R HA 0.238 4.578 4.340 -0.000 0.000 0.284 3 R C 0.164 176.424 176.300 -0.065 0.000 1.024 3 R CA -0.300 55.641 56.100 -0.265 0.000 1.025 3 R CB 0.710 30.789 30.300 -0.368 0.000 1.063 3 R HN 0.517 nan 8.270 nan 0.000 0.493 4 L N 1.091 122.247 121.223 -0.112 0.000 2.488 4 L HA 0.474 4.814 4.340 -0.000 0.000 0.186 4 L C 1.078 177.911 176.870 -0.063 0.000 1.124 4 L CA 1.430 56.289 54.840 0.032 0.000 0.838 4 L CB -0.193 41.870 42.059 0.007 0.000 1.107 4 L HN 0.966 nan 8.230 nan 0.000 0.494 5 G N -1.304 107.416 108.800 -0.134 0.000 2.373 5 G HA2 0.104 4.064 3.960 -0.000 0.000 0.250 5 G HA3 0.104 4.064 3.960 -0.000 0.000 0.250 5 G C -1.487 173.359 174.900 -0.090 0.000 1.304 5 G CA -0.778 44.255 45.100 -0.111 0.000 0.948 5 G HN -0.038 nan 8.290 nan 0.000 0.474 6 K N 0.141 120.501 120.400 -0.066 0.000 2.205 6 K HA 0.624 4.944 4.320 -0.000 0.000 0.279 6 K C 0.266 176.844 176.600 -0.036 0.000 1.027 6 K CA -0.324 55.941 56.287 -0.038 0.000 0.932 6 K CB 1.408 33.890 32.500 -0.029 0.000 1.032 6 K HN 0.491 nan 8.250 nan 0.000 0.466 7 V N 6.817 126.728 119.914 -0.004 0.000 2.572 7 V HA 0.023 4.143 4.120 -0.000 0.000 0.291 7 V C 1.368 177.442 176.094 -0.034 0.000 1.039 7 V CA 0.052 62.353 62.300 0.002 0.000 1.055 7 V CB 0.726 32.590 31.823 0.069 0.000 0.969 7 V HN 0.760 nan 8.190 nan 0.000 0.482 8 L N 4.614 125.761 121.223 -0.127 0.000 2.062 8 L HA 0.220 4.559 4.340 -0.000 0.000 0.202 8 L C 0.895 177.613 176.870 -0.254 0.000 1.079 8 L CA 0.943 55.602 54.840 -0.302 0.000 0.755 8 L CB -0.094 41.599 42.059 -0.610 0.000 0.913 8 L HN 0.897 nan 8.230 nan 0.000 0.445 9 H N -4.263 114.884 119.070 0.129 0.000 2.987 9 H HA 0.158 4.714 4.556 0.000 0.000 0.316 9 H C -1.934 173.514 175.328 0.199 0.000 1.380 9 H CA -0.929 55.206 56.048 0.146 0.000 1.160 9 H CB 1.308 31.135 29.762 0.109 0.000 1.865 9 H HN -0.109 nan 8.280 nan 0.000 0.521 10 Y N 2.000 122.453 120.300 0.255 0.000 2.353 10 Y HA 0.565 5.114 4.550 -0.000 0.000 0.340 10 Y C -0.315 175.677 175.900 0.153 0.000 0.972 10 Y CA -0.287 57.922 58.100 0.182 0.000 1.157 10 Y CB 0.598 39.130 38.460 0.120 0.000 1.157 10 Y HN 0.857 nan 8.280 nan 0.000 0.495 11 A N 6.368 129.038 122.820 -0.250 0.000 2.407 11 A HA 0.192 4.511 4.320 -0.000 0.000 0.248 11 A C 1.118 178.385 177.584 -0.529 0.000 1.082 11 A CA -0.111 51.768 52.037 -0.263 0.000 0.785 11 A CB 0.324 19.278 19.000 -0.077 0.000 1.020 11 A HN 0.984 nan 8.150 nan 0.000 0.489 12 K N 0.843 121.091 120.400 -0.253 0.000 2.283 12 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 12 K C 1.209 177.711 176.600 -0.165 0.000 1.048 12 K CA 1.712 57.895 56.287 -0.173 0.000 0.948 12 K CB -0.124 32.339 32.500 -0.062 0.000 0.742 12 K HN 0.777 nan 8.250 nan 0.000 0.458 13 Q N 0.474 120.183 119.800 -0.150 0.000 2.230 13 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 13 Q C 0.546 176.428 176.000 -0.197 0.000 0.963 13 Q CA 1.060 56.809 55.803 -0.088 0.000 0.866 13 Q CB 0.283 29.044 28.738 0.037 0.000 0.931 13 Q HN 0.673 nan 8.270 nan 0.000 0.452 14 G N -0.290 108.294 108.800 -0.360 0.000 2.321 14 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.177 14 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.177 14 G C -0.798 173.689 174.900 -0.689 0.000 1.072 14 G CA -0.875 43.955 45.100 -0.450 0.000 0.768 14 G HN 0.125 nan 8.290 nan 0.000 0.481 15 F N -0.332 119.471 119.950 -0.245 0.000 2.561 15 F HA 0.620 5.146 4.527 -0.001 0.000 0.313 15 F C 0.275 176.087 175.800 0.019 0.000 1.126 15 F CA -1.039 56.934 58.000 -0.045 0.000 0.918 15 F CB 2.063 41.058 39.000 -0.008 0.000 1.199 15 F HN -0.022 nan 8.300 nan 0.000 0.444 16 L N 4.744 126.187 121.223 0.367 0.000 2.257 16 L HA 0.439 4.779 4.340 -0.000 0.000 0.290 16 L C -0.732 176.269 176.870 0.218 0.000 1.044 16 L CA -0.563 54.467 54.840 0.317 0.000 0.810 16 L CB 0.779 42.985 42.059 0.245 0.000 1.193 16 L HN 0.446 nan 8.230 nan 0.000 0.425 17 I N 4.734 125.419 120.570 0.192 0.000 2.312 17 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 17 I C -0.065 176.067 176.117 0.025 0.000 1.031 17 I CA 0.030 61.405 61.300 0.124 0.000 1.293 17 I CB 1.170 39.277 38.000 0.178 0.000 1.403 17 I HN 0.155 nan 8.210 nan 0.000 0.484 18 V N 6.040 125.952 119.914 -0.003 0.000 2.628 18 V HA 0.549 4.668 4.120 -0.000 0.000 0.306 18 V C -0.001 176.025 176.094 -0.113 0.000 1.045 18 V CA -1.037 61.231 62.300 -0.054 0.000 0.905 18 V CB 1.904 33.692 31.823 -0.058 0.000 0.997 18 V HN 0.551 nan 8.190 nan 0.000 0.436 19 R N 1.842 122.254 120.500 -0.147 0.000 2.215 19 R HA 0.584 4.923 4.340 -0.000 0.000 0.337 19 R C -0.273 175.904 176.300 -0.205 0.000 1.010 19 R CA 0.228 56.175 56.100 -0.255 0.000 0.871 19 R CB 0.874 31.021 30.300 -0.255 0.000 1.134 19 R HN 0.947 nan 8.270 nan 0.000 0.477 20 T N 0.962 115.379 114.554 -0.227 0.000 2.927 20 T HA 0.311 4.661 4.350 -0.000 0.000 0.286 20 T C 0.621 175.250 174.700 -0.118 0.000 1.040 20 T CA -0.676 61.342 62.100 -0.137 0.000 1.010 20 T CB 0.792 69.561 68.868 -0.164 0.000 1.177 20 T HN 0.750 nan 8.240 nan 0.000 0.546 21 N N -0.102 118.610 118.700 0.021 0.000 2.273 21 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 21 N C 0.423 176.003 175.510 0.117 0.000 1.132 21 N CA -0.194 52.879 53.050 0.038 0.000 0.887 21 N CB 0.406 38.921 38.487 0.048 0.000 1.048 21 N HN 0.701 nan 8.380 nan 0.000 0.490 22 W N 1.158 122.409 121.300 -0.080 0.000 2.578 22 W HA 0.704 5.364 4.660 -0.000 0.000 0.364 22 W C -0.996 175.487 176.519 -0.059 0.000 1.144 22 W CA -1.124 56.185 57.345 -0.059 0.000 1.242 22 W CB 0.129 29.561 29.460 -0.046 0.000 1.382 22 W HN -0.354 nan 8.180 nan 0.000 0.625 23 V N 4.135 124.030 119.914 -0.032 0.000 2.334 23 V HA 0.189 4.308 4.120 -0.000 0.000 0.267 23 V C -1.571 174.311 176.094 -0.355 0.000 1.040 23 V CA -1.190 60.985 62.300 -0.208 0.000 0.866 23 V CB 0.154 31.945 31.823 -0.053 0.000 1.019 23 V HN 0.352 nan 8.190 nan 0.000 0.468 24 P HA 0.558 nan 4.420 nan 0.000 0.297 24 P C -0.306 176.860 177.300 -0.224 0.000 1.307 24 P CA -0.494 62.259 63.100 -0.579 0.000 0.773 24 P CB 0.948 32.211 31.700 -0.728 0.000 1.265 25 S N -0.962 114.665 115.700 -0.121 0.000 2.798 25 S HA 0.488 4.958 4.470 -0.000 0.000 0.312 25 S C -0.261 174.319 174.600 -0.034 0.000 1.122 25 S CA -0.896 57.276 58.200 -0.047 0.000 0.949 25 S CB 0.259 63.462 63.200 0.006 0.000 1.235 25 S HN 0.427 nan 8.310 nan 0.000 0.552 26 L N 1.916 123.136 121.223 -0.005 0.000 2.380 26 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 26 L C -0.451 176.436 176.870 0.029 0.000 1.138 26 L CA 0.474 55.321 54.840 0.011 0.000 0.832 26 L CB -0.267 41.803 42.059 0.018 0.000 1.124 26 L HN 0.929 nan 8.230 nan 0.000 0.454 27 N N 3.292 122.017 118.700 0.041 0.000 2.699 27 N HA -0.190 4.550 4.740 -0.000 0.000 0.257 27 N C -1.032 174.519 175.510 0.069 0.000 1.077 27 N CA 0.733 53.819 53.050 0.061 0.000 0.702 27 N CB -0.683 37.840 38.487 0.061 0.000 0.886 27 N HN 0.611 nan 8.380 nan 0.000 0.549 28 D N 0.205 120.643 120.400 0.064 0.000 2.181 28 D HA 0.323 4.963 4.640 -0.000 0.000 0.248 28 D C 0.545 176.909 176.300 0.107 0.000 1.020 28 D CA -0.334 53.715 54.000 0.082 0.000 0.891 28 D CB 1.055 41.890 40.800 0.059 0.000 1.187 28 D HN 0.069 nan 8.370 nan 0.000 0.443 29 R N 0.859 121.448 120.500 0.148 0.000 2.491 29 R HA 0.407 4.747 4.340 -0.000 0.000 0.283 29 R C -0.804 175.553 176.300 0.096 0.000 1.072 29 R CA -0.341 55.879 56.100 0.200 0.000 1.048 29 R CB 0.764 31.226 30.300 0.271 0.000 0.983 29 R HN 0.168 nan 8.270 nan 0.000 0.450 30 V N 4.800 124.680 119.914 -0.056 0.000 2.444 30 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 30 V C -0.121 175.868 176.094 -0.175 0.000 1.022 30 V CA -0.660 61.584 62.300 -0.094 0.000 0.850 30 V CB 1.645 33.387 31.823 -0.136 0.000 0.992 30 V HN 0.586 nan 8.190 nan 0.000 0.426 31 V N 1.468 121.377 119.914 -0.009 0.000 3.001 31 V HA 0.760 4.879 4.120 -0.000 0.000 0.314 31 V C -0.168 175.988 176.094 0.103 0.000 1.099 31 V CA -0.820 61.485 62.300 0.009 0.000 0.989 31 V CB 2.073 33.931 31.823 0.058 0.000 1.040 31 V HN 0.790 nan 8.190 nan 0.000 0.434 32 D N 2.230 122.695 120.400 0.108 0.000 2.342 32 D HA 0.102 4.741 4.640 -0.000 0.000 0.284 32 D C 1.026 177.353 176.300 0.045 0.000 1.198 32 D CA 0.099 54.234 54.000 0.225 0.000 1.061 32 D CB 0.607 41.595 40.800 0.313 0.000 1.130 32 D HN 0.757 nan 8.370 nan 0.000 0.541 33 K N -0.733 119.698 120.400 0.051 0.000 2.296 33 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 33 K C 1.470 177.968 176.600 -0.170 0.000 1.048 33 K CA 0.621 56.803 56.287 -0.175 0.000 0.966 33 K CB -0.013 32.514 32.500 0.046 0.000 0.754 33 K HN 0.132 nan 8.250 nan 0.000 0.466 34 R N 0.913 121.376 120.500 -0.062 0.000 2.609 34 R HA 0.309 4.649 4.340 -0.000 0.000 0.326 34 R C -0.314 175.971 176.300 -0.026 0.000 1.090 34 R CA -0.173 55.903 56.100 -0.040 0.000 1.072 34 R CB -0.003 30.296 30.300 -0.002 0.000 1.330 34 R HN 0.091 nan 8.270 nan 0.000 0.572 35 L N 0.824 122.018 121.223 -0.049 0.000 3.865 35 L HA -0.306 4.034 4.340 -0.000 0.000 0.408 35 L C -0.605 176.292 176.870 0.045 0.000 1.209 35 L CA 0.873 55.705 54.840 -0.014 0.000 0.940 35 L CB -1.391 40.655 42.059 -0.021 0.000 1.971 35 L HN 0.408 nan 8.230 nan 0.000 0.899 36 Q N -0.540 119.300 119.800 0.067 0.000 2.282 36 Q HA 0.452 4.792 4.340 -0.000 0.000 0.260 36 Q C -0.261 175.822 176.000 0.138 0.000 0.964 36 Q CA -0.840 55.030 55.803 0.111 0.000 0.880 36 Q CB 2.059 30.861 28.738 0.107 0.000 1.286 36 Q HN 0.173 nan 8.270 nan 0.000 0.445 37 F N 2.408 122.368 119.950 0.017 0.000 2.572 37 F HA -0.032 4.495 4.527 -0.000 0.000 0.370 37 F C 0.376 176.161 175.800 -0.025 0.000 1.103 37 F CA 0.331 58.332 58.000 0.002 0.000 1.286 37 F CB 0.570 39.572 39.000 0.003 0.000 1.105 37 F HN 0.345 nan 8.300 nan 0.000 0.583 38 V N 4.021 123.489 119.914 -0.743 0.000 2.950 38 V HA 0.501 4.621 4.120 -0.000 0.000 0.231 38 V C 0.925 176.597 176.094 -0.704 0.000 1.205 38 V CA 0.594 62.525 62.300 -0.615 0.000 1.239 38 V CB 0.019 31.501 31.823 -0.570 0.000 1.050 38 V HN 0.965 nan 8.190 nan 0.000 0.498 39 G N -0.752 107.514 108.800 -0.890 0.000 2.561 39 G HA2 0.622 4.582 3.960 -0.000 0.000 0.310 39 G HA3 0.622 4.582 3.960 -0.000 0.000 0.310 39 G C -2.163 172.532 174.900 -0.342 0.000 1.292 39 G CA -0.275 44.519 45.100 -0.511 0.000 0.811 39 G HN 0.127 nan 8.290 nan 0.000 0.482 40 I N 0.075 120.609 120.570 -0.060 0.000 2.647 40 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 40 I C -0.457 175.699 176.117 0.066 0.000 1.078 40 I CA -1.032 60.300 61.300 0.054 0.000 1.048 40 I CB 2.193 40.283 38.000 0.150 0.000 1.239 40 I HN 0.333 nan 8.210 nan 0.000 0.421 41 V N 8.136 128.087 119.914 0.061 0.000 2.572 41 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 41 V C 0.758 176.908 176.094 0.093 0.000 1.039 41 V CA 0.134 62.469 62.300 0.059 0.000 1.055 41 V CB 0.922 32.748 31.823 0.004 0.000 0.969 41 V HN 0.761 nan 8.190 nan 0.000 0.482 42 K N 1.690 122.174 120.400 0.140 0.000 2.504 42 K HA 0.277 4.597 4.320 -0.000 0.000 0.203 42 K C -0.269 176.382 176.600 0.084 0.000 1.350 42 K CA 0.119 56.505 56.287 0.165 0.000 0.953 42 K CB 0.822 33.528 32.500 0.345 0.000 1.243 42 K HN 0.659 nan 8.250 nan 0.000 0.534 43 D N 0.367 120.780 120.400 0.021 0.000 2.970 43 D HA 0.269 4.909 4.640 -0.000 0.000 0.230 43 D C -1.465 174.865 176.300 0.051 0.000 1.276 43 D CA -0.290 53.712 54.000 0.003 0.000 0.910 43 D CB 2.259 42.983 40.800 -0.128 0.000 1.590 43 D HN -0.319 nan 8.370 nan 0.000 0.551 44 V N 4.602 124.547 119.914 0.050 0.000 2.495 44 V HA 0.759 4.879 4.120 -0.000 0.000 0.298 44 V C -0.239 175.898 176.094 0.071 0.000 1.031 44 V CA -0.586 61.668 62.300 -0.077 0.000 0.871 44 V CB 0.966 32.708 31.823 -0.135 0.000 0.988 44 V HN 0.490 nan 8.190 nan 0.000 0.432 45 F N 1.179 121.095 119.950 -0.055 0.000 3.016 45 F HA 1.004 5.531 4.527 -0.000 0.000 0.324 45 F C 0.319 176.144 175.800 0.042 0.000 1.196 45 F CA -0.454 57.529 58.000 -0.030 0.000 0.929 45 F CB 0.898 39.858 39.000 -0.065 0.000 1.440 45 F HN 1.124 nan 8.300 nan 0.000 0.505 46 G N 0.188 109.183 108.800 0.325 0.000 2.660 46 G HA2 0.114 4.074 3.960 -0.000 0.000 0.215 46 G HA3 0.114 4.074 3.960 -0.000 0.000 0.215 46 G C -3.028 171.952 174.900 0.133 0.000 1.345 46 G CA -0.637 44.630 45.100 0.277 0.000 0.877 46 G HN 0.721 nan 8.290 nan 0.000 0.549 47 P HA 0.376 nan 4.420 nan 0.000 0.272 47 P C 1.275 178.578 177.300 0.005 0.000 1.254 47 P CA 0.078 63.207 63.100 0.049 0.000 0.795 47 P CB 0.695 32.420 31.700 0.041 0.000 1.022 48 V N 0.506 120.420 119.914 0.001 0.000 2.283 48 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 48 V C 1.796 177.877 176.094 -0.022 0.000 1.039 48 V CA 1.750 64.044 62.300 -0.009 0.000 1.016 48 V CB -0.696 31.127 31.823 -0.000 0.000 0.650 48 V HN 0.381 nan 8.190 nan 0.000 0.449 49 K N -0.178 120.209 120.400 -0.022 0.000 2.062 49 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 49 K C 1.019 177.588 176.600 -0.051 0.000 1.051 49 K CA 1.068 57.340 56.287 -0.026 0.000 0.941 49 K CB -0.230 32.258 32.500 -0.021 0.000 0.719 49 K HN 0.481 nan 8.250 nan 0.000 0.440 50 M N 2.070 121.619 119.600 -0.085 0.000 1.986 50 M HA 0.240 4.720 4.480 -0.000 0.000 0.247 50 M C -2.729 173.428 176.300 -0.239 0.000 0.851 50 M CA -2.335 52.872 55.300 -0.155 0.000 0.785 50 M CB 1.826 34.326 32.600 -0.166 0.000 1.554 50 M HN -0.217 nan 8.290 nan 0.000 0.361 51 P HA 0.247 nan 4.420 nan 0.000 0.282 51 P C -1.332 175.732 177.300 -0.393 0.000 1.249 51 P CA -0.101 62.853 63.100 -0.244 0.000 0.806 51 P CB 0.548 32.126 31.700 -0.204 0.000 0.984 52 Y N 0.009 120.044 120.300 -0.441 0.000 2.301 52 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 52 Y C 0.739 176.142 175.900 -0.829 0.000 1.242 52 Y CA -0.200 57.550 58.100 -0.583 0.000 1.323 52 Y CB 0.889 38.976 38.460 -0.621 0.000 1.266 52 Y HN 0.024 nan 8.280 nan 0.000 0.527 53 V N 2.102 121.772 119.914 -0.408 0.000 2.525 53 V HA 0.680 4.800 4.120 -0.000 0.000 0.299 53 V C -0.444 175.557 176.094 -0.154 0.000 1.034 53 V CA -1.191 60.899 62.300 -0.350 0.000 0.863 53 V CB 1.393 33.062 31.823 -0.258 0.000 0.999 53 V HN 0.884 nan 8.190 nan 0.000 0.423 54 A N 6.469 129.244 122.820 -0.074 0.000 2.290 54 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 54 A C -0.593 177.115 177.584 0.206 0.000 1.202 54 A CA -0.419 51.656 52.037 0.064 0.000 0.837 54 A CB 0.406 19.276 19.000 -0.217 0.000 1.139 54 A HN 0.625 nan 8.150 nan 0.000 0.509 55 I N 1.831 122.627 120.570 0.376 0.000 2.433 55 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 55 I C 0.043 176.346 176.117 0.311 0.000 1.001 55 I CA -0.817 60.653 61.300 0.283 0.000 1.119 55 I CB 1.715 39.778 38.000 0.104 0.000 1.289 55 I HN 0.718 nan 8.210 nan 0.000 0.438 56 K N 8.522 129.032 120.400 0.183 0.000 2.310 56 K HA 0.371 4.691 4.320 -0.000 0.000 0.290 56 K C -2.566 174.027 176.600 -0.010 0.000 1.077 56 K CA -1.358 54.928 56.287 -0.002 0.000 0.922 56 K CB 0.548 33.059 32.500 0.018 0.000 1.057 56 K HN 0.187 nan 8.250 nan 0.000 0.479 57 P HA 0.166 nan 4.420 nan 0.000 0.281 57 P C -1.018 176.272 177.300 -0.016 0.000 1.286 57 P CA -0.261 62.817 63.100 -0.037 0.000 0.772 57 P CB 0.883 32.577 31.700 -0.011 0.000 0.862 58 K N 2.142 122.540 120.400 -0.003 0.000 2.811 58 K HA 0.241 4.560 4.320 -0.000 0.000 0.217 58 K C 0.151 176.808 176.600 0.094 0.000 1.115 58 K CA -0.264 56.078 56.287 0.092 0.000 1.179 58 K CB 0.187 32.839 32.500 0.253 0.000 0.994 58 K HN 0.339 nan 8.250 nan 0.000 0.464 59 V N -3.566 116.360 119.914 0.019 0.000 3.126 59 V HA 0.332 4.452 4.120 -0.000 0.000 0.314 59 V C 1.278 177.378 176.094 0.010 0.000 1.138 59 V CA -0.791 61.523 62.300 0.025 0.000 1.034 59 V CB 1.674 33.493 31.823 -0.006 0.000 1.075 59 V HN 0.131 nan 8.190 nan 0.000 0.442 60 S N 0.613 116.325 115.700 0.021 0.000 2.377 60 S HA 0.047 4.516 4.470 -0.000 0.000 0.223 60 S C 0.645 175.238 174.600 -0.011 0.000 1.030 60 S CA 1.030 59.235 58.200 0.009 0.000 0.970 60 S CB -0.698 62.513 63.200 0.018 0.000 0.830 60 S HN 0.853 nan 8.310 nan 0.000 0.473 61 N N 2.462 121.164 118.700 0.003 0.000 2.626 61 N HA 0.402 5.142 4.740 -0.000 0.000 0.249 61 N C -2.725 172.786 175.510 0.003 0.000 1.021 61 N CA -1.377 51.665 53.050 -0.012 0.000 0.886 61 N CB 2.056 40.548 38.487 0.009 0.000 1.149 61 N HN 0.219 nan 8.380 nan 0.000 0.517 62 P HA 0.167 nan 4.420 nan 0.000 0.262 62 P C 0.098 177.267 177.300 -0.217 0.000 1.304 62 P CA 0.329 63.322 63.100 -0.179 0.000 0.859 62 P CB 0.604 32.062 31.700 -0.404 0.000 1.310 63 E N -0.068 120.034 120.200 -0.163 0.000 2.400 63 E HA 0.055 4.404 4.350 -0.000 0.000 0.195 63 E C 1.689 178.280 176.600 -0.014 0.000 1.012 63 E CA 0.371 56.711 56.400 -0.100 0.000 0.875 63 E CB -0.484 29.164 29.700 -0.088 0.000 0.859 63 E HN 0.396 nan 8.360 nan 0.000 0.498 64 I N -3.010 117.561 120.570 0.001 0.000 3.603 64 I HA 0.060 4.230 4.170 -0.000 0.000 0.297 64 I C 0.653 176.708 176.117 -0.104 0.000 1.269 64 I CA 0.348 61.617 61.300 -0.052 0.000 1.361 64 I CB 0.035 37.977 38.000 -0.096 0.000 1.063 64 I HN -0.095 nan 8.210 nan 0.000 0.448 65 Y N 2.979 123.266 120.300 -0.022 0.000 2.596 65 Y HA 0.277 4.827 4.550 -0.001 0.000 0.316 65 Y C 0.732 176.645 175.900 0.021 0.000 1.156 65 Y CA -0.663 57.437 58.100 -0.001 0.000 1.300 65 Y CB 0.048 38.504 38.460 -0.006 0.000 1.130 65 Y HN 0.086 nan 8.280 nan 0.000 0.518 66 V N -1.626 118.352 119.914 0.107 0.000 2.408 66 V HA 0.724 4.843 4.120 -0.000 0.000 0.267 66 V C 0.900 177.029 176.094 0.058 0.000 1.047 66 V CA -0.370 61.989 62.300 0.098 0.000 0.937 66 V CB 0.622 32.503 31.823 0.097 0.000 0.999 66 V HN 0.490 nan 8.190 nan 0.000 0.472 67 G N 2.375 111.210 108.800 0.060 0.000 2.291 67 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.271 67 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.271 67 G C -0.193 174.726 174.900 0.033 0.000 1.099 67 G CA 0.186 45.308 45.100 0.036 0.000 0.919 67 G HN 0.864 nan 8.290 nan 0.000 0.496 68 E N -1.414 118.824 120.200 0.063 0.000 2.355 68 E HA 0.687 5.037 4.350 -0.000 0.000 0.261 68 E C -0.306 176.346 176.600 0.085 0.000 0.943 68 E CA -0.852 55.599 56.400 0.085 0.000 0.806 68 E CB 2.401 32.200 29.700 0.165 0.000 1.286 68 E HN 0.229 nan 8.360 nan 0.000 0.424 69 V N 2.250 122.226 119.914 0.104 0.000 2.378 69 V HA 0.371 4.491 4.120 -0.000 0.000 0.288 69 V C -0.089 176.070 176.094 0.108 0.000 1.016 69 V CA -0.496 61.833 62.300 0.049 0.000 0.840 69 V CB 0.949 32.782 31.823 0.018 0.000 0.994 69 V HN 0.380 nan 8.190 nan 0.000 0.431 70 L N 4.876 126.110 121.223 0.019 0.000 2.331 70 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 70 L C -0.799 176.059 176.870 -0.021 0.000 1.022 70 L CA -0.562 54.332 54.840 0.090 0.000 0.812 70 L CB 1.804 43.888 42.059 0.041 0.000 1.257 70 L HN 0.496 nan 8.230 nan 0.000 0.435 71 Y N 0.539 120.868 120.300 0.048 0.000 2.772 71 Y HA 0.638 5.188 4.550 -0.000 0.000 0.324 71 Y C -0.219 175.739 175.900 0.097 0.000 1.169 71 Y CA -0.888 57.259 58.100 0.078 0.000 1.198 71 Y CB 1.564 40.059 38.460 0.058 0.000 1.402 71 Y HN 0.041 nan 8.280 nan 0.000 0.577 72 V N 1.093 121.209 119.914 0.336 0.000 2.531 72 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 72 V C -0.951 175.270 176.094 0.211 0.000 1.034 72 V CA -1.056 61.405 62.300 0.269 0.000 0.865 72 V CB 1.591 33.651 31.823 0.396 0.000 0.995 72 V HN 0.630 nan 8.190 nan 0.000 0.424 73 D N 3.473 123.972 120.400 0.165 0.000 2.383 73 D HA 0.273 4.912 4.640 -0.000 0.000 0.252 73 D C -0.099 176.265 176.300 0.107 0.000 1.166 73 D CA 0.369 54.443 54.000 0.124 0.000 0.879 73 D CB 1.467 42.346 40.800 0.133 0.000 1.164 73 D HN 0.641 nan 8.370 nan 0.000 0.462 74 E N 0.000 120.243 120.200 0.072 0.000 0.000 74 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 74 E CA 0.000 56.432 56.400 0.053 0.000 0.000 74 E CB 0.000 29.717 29.700 0.028 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000