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_K 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 P HA 0.766 nan 4.420 nan 0.000 0.295 2 P C -1.347 175.973 177.300 0.033 0.000 1.303 2 P CA -0.849 62.264 63.100 0.022 0.000 0.907 2 P CB 1.821 33.502 31.700 -0.032 0.000 1.322 3 L N -2.178 118.982 121.223 -0.105 0.000 2.379 3 L HA 0.732 5.072 4.340 0.000 0.000 0.269 3 L C -0.856 175.849 176.870 -0.275 0.000 1.084 3 L CA -0.518 54.273 54.840 -0.082 0.000 0.802 3 L CB 0.469 42.469 42.059 -0.099 0.000 1.175 3 L HN 0.143 nan 8.230 nan 0.000 0.448 4 F N 0.729 120.689 119.950 0.016 0.000 3.152 4 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 4 F C -0.256 175.493 175.800 -0.086 0.000 1.272 4 F CA -0.633 57.344 58.000 -0.039 0.000 1.172 4 F CB 1.618 40.679 39.000 0.102 0.000 1.552 4 F HN 0.502 nan 8.300 nan 0.000 0.616 5 K N 3.171 123.523 120.400 -0.081 0.000 2.218 5 K HA 0.648 4.968 4.320 0.000 0.000 0.276 5 K C -1.180 175.212 176.600 -0.347 0.000 1.022 5 K CA -0.103 56.125 56.287 -0.098 0.000 0.946 5 K CB 1.117 33.552 32.500 -0.108 0.000 1.000 5 K HN 0.345 nan 8.250 nan 0.000 0.468 6 F N -0.031 119.923 119.950 0.006 0.000 2.692 6 F HA 0.606 5.133 4.527 0.000 0.000 0.320 6 F C -0.766 174.970 175.800 -0.106 0.000 1.123 6 F CA -0.850 57.134 58.000 -0.027 0.000 0.961 6 F CB 2.086 41.078 39.000 -0.013 0.000 1.383 6 F HN 0.458 nan 8.300 nan 0.000 0.483 7 A N 1.810 124.732 122.820 0.171 0.000 2.456 7 A HA 0.757 5.077 4.320 0.000 0.000 0.288 7 A C -1.490 176.170 177.584 0.128 0.000 1.042 7 A CA -0.383 51.683 52.037 0.048 0.000 0.738 7 A CB 0.634 19.545 19.000 -0.148 0.000 1.266 7 A HN 0.608 nan 8.150 nan 0.000 0.407 8 I N 1.264 121.922 120.570 0.146 0.000 2.392 8 I HA 0.347 4.517 4.170 0.000 0.000 0.295 8 I C -0.480 175.716 176.117 0.132 0.000 0.985 8 I CA -0.332 61.044 61.300 0.128 0.000 1.221 8 I CB 1.933 40.001 38.000 0.113 0.000 1.366 8 I HN 0.702 nan 8.210 nan 0.000 0.467 9 D N 5.370 125.844 120.400 0.124 0.000 2.464 9 D HA 0.395 5.035 4.640 0.000 0.000 0.243 9 D C -0.783 175.590 176.300 0.121 0.000 1.104 9 D CA -0.232 53.830 54.000 0.103 0.000 0.883 9 D CB 1.088 41.936 40.800 0.080 0.000 1.050 9 D HN 0.118 nan 8.370 nan 0.000 0.524 10 V N 2.843 122.822 119.914 0.107 0.000 2.743 10 V HA 0.606 4.726 4.120 0.000 0.000 0.301 10 V C 0.160 176.304 176.094 0.084 0.000 1.057 10 V CA -0.377 61.992 62.300 0.116 0.000 1.006 10 V CB 1.603 33.473 31.823 0.077 0.000 1.024 10 V HN 0.524 nan 8.190 nan 0.000 0.473 11 Q N 0.700 120.569 119.800 0.115 0.000 2.578 11 Q HA 0.451 4.791 4.340 0.000 0.000 0.284 11 Q C -1.660 174.475 176.000 0.226 0.000 0.960 11 Q CA -0.630 55.232 55.803 0.100 0.000 0.809 11 Q CB 1.533 30.321 28.738 0.083 0.000 1.462 11 Q HN 0.562 nan 8.270 nan 0.000 0.392 12 Y N 1.288 121.605 120.300 0.028 0.000 2.346 12 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 12 Y C 0.833 176.749 175.900 0.027 0.000 1.178 12 Y CA -0.236 57.878 58.100 0.023 0.000 1.331 12 Y CB 0.579 39.048 38.460 0.016 0.000 1.253 12 Y HN 0.468 nan 8.280 nan 0.000 0.529 13 R N 0.873 121.459 120.500 0.142 0.000 2.861 13 R HA -0.005 4.335 4.340 0.000 0.000 0.268 13 R C 1.404 177.750 176.300 0.076 0.000 1.027 13 R CA 0.357 56.507 56.100 0.083 0.000 1.163 13 R CB 0.315 30.637 30.300 0.037 0.000 1.060 13 R HN 0.724 nan 8.270 nan 0.000 0.483 14 S N 1.465 117.198 115.700 0.056 0.000 2.370 14 S HA -0.178 4.292 4.470 0.000 0.000 0.226 14 S C 1.555 176.178 174.600 0.038 0.000 1.033 14 S CA 1.823 60.050 58.200 0.045 0.000 1.011 14 S CB -0.287 62.933 63.200 0.034 0.000 0.852 14 S HN 0.726 nan 8.310 nan 0.000 0.457 15 N N 1.375 120.091 118.700 0.027 0.000 2.409 15 N HA -0.037 4.703 4.740 0.000 0.000 0.179 15 N C 0.244 175.762 175.510 0.014 0.000 1.032 15 N CA 0.379 53.439 53.050 0.016 0.000 0.898 15 N CB -0.360 38.131 38.487 0.007 0.000 0.971 15 N HN 0.238 nan 8.380 nan 0.000 0.441 16 V N 2.754 122.676 119.914 0.014 0.000 2.432 16 V HA 0.156 4.276 4.120 0.000 0.000 0.271 16 V C 0.583 176.713 176.094 0.059 0.000 1.046 16 V CA -0.873 61.427 62.300 0.001 0.000 0.945 16 V CB 0.569 32.345 31.823 -0.077 0.000 0.992 16 V HN 0.390 nan 8.190 nan 0.000 0.471 17 R N 2.499 123.032 120.500 0.055 0.000 2.340 17 R HA 0.421 4.761 4.340 0.000 0.000 0.300 17 R C -0.615 175.770 176.300 0.142 0.000 1.069 17 R CA -0.282 55.867 56.100 0.082 0.000 0.984 17 R CB 0.694 31.024 30.300 0.050 0.000 1.003 17 R HN 0.655 nan 8.270 nan 0.000 0.459 18 D N 4.580 125.078 120.400 0.164 0.000 2.427 18 D HA 0.267 4.907 4.640 0.000 0.000 0.226 18 D C -1.639 174.712 176.300 0.085 0.000 1.076 18 D CA -2.559 51.556 54.000 0.192 0.000 0.849 18 D CB 1.635 42.511 40.800 0.126 0.000 1.052 18 D HN 0.448 nan 8.370 nan 0.000 0.515 19 P HA -0.109 nan 4.420 nan 0.000 0.221 19 P C 1.144 178.457 177.300 0.021 0.000 1.150 19 P CA 0.605 63.732 63.100 0.045 0.000 0.800 19 P CB 0.549 32.277 31.700 0.047 0.000 0.787 20 R N 0.022 120.528 120.500 0.010 0.000 2.083 20 R HA -0.054 4.286 4.340 0.000 0.000 0.237 20 R C 2.725 179.008 176.300 -0.028 0.000 1.137 20 R CA 1.828 57.916 56.100 -0.020 0.000 0.951 20 R CB -1.335 28.932 30.300 -0.054 0.000 0.851 20 R HN 0.240 nan 8.270 nan 0.000 0.434 21 G N 0.047 108.824 108.800 -0.037 0.000 2.572 21 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 21 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 21 G C 1.174 176.068 174.900 -0.009 0.000 1.133 21 G CA 0.093 45.174 45.100 -0.031 0.000 0.791 21 G HN 0.338 nan 8.290 nan 0.000 0.538 22 E N -0.310 119.891 120.200 0.002 0.000 2.318 22 E HA -0.020 4.330 4.350 0.000 0.000 0.193 22 E C 2.167 178.770 176.600 0.005 0.000 0.998 22 E CA 0.650 57.056 56.400 0.009 0.000 0.859 22 E CB 0.288 29.999 29.700 0.018 0.000 0.812 22 E HN 0.318 nan 8.360 nan 0.000 0.492 23 T N 0.583 115.138 114.554 0.003 0.000 3.014 23 T HA -0.018 4.332 4.350 0.000 0.000 0.263 23 T C 1.565 176.264 174.700 -0.002 0.000 1.078 23 T CA 0.386 62.487 62.100 0.002 0.000 1.135 23 T CB 0.079 68.948 68.868 0.002 0.000 0.895 23 T HN 0.057 nan 8.240 nan 0.000 0.480 24 I N 1.195 121.761 120.570 -0.005 0.000 2.584 24 I HA 0.040 4.210 4.170 0.000 0.000 0.255 24 I C 2.411 178.525 176.117 -0.005 0.000 1.145 24 I CA 0.831 62.127 61.300 -0.007 0.000 1.462 24 I CB -0.281 37.711 38.000 -0.013 0.000 1.102 24 I HN 0.240 nan 8.210 nan 0.000 0.433 25 E N 0.577 120.775 120.200 -0.003 0.000 2.106 25 E HA -0.221 4.129 4.350 0.000 0.000 0.192 25 E C 2.270 178.871 176.600 0.001 0.000 0.984 25 E CA 0.961 57.360 56.400 -0.000 0.000 0.806 25 E CB 0.039 29.741 29.700 0.002 0.000 0.750 25 E HN 0.358 nan 8.360 nan 0.000 0.458 26 R N -0.188 120.313 120.500 0.002 0.000 2.236 26 R HA -0.020 4.320 4.340 0.000 0.000 0.208 26 R C 2.185 178.486 176.300 0.001 0.000 1.036 26 R CA 0.475 56.576 56.100 0.002 0.000 1.001 26 R CB 0.298 30.600 30.300 0.004 0.000 0.896 26 R HN 0.112 nan 8.270 nan 0.000 0.464 27 V N 0.659 120.573 119.914 -0.000 0.000 2.379 27 V HA -0.132 3.988 4.120 0.000 0.000 0.243 27 V C 2.005 178.099 176.094 -0.001 0.000 1.035 27 V CA 1.209 63.509 62.300 -0.001 0.000 1.035 27 V CB -0.147 31.675 31.823 -0.002 0.000 0.673 27 V HN 0.275 nan 8.190 nan 0.000 0.457 28 L N -0.392 120.831 121.223 -0.001 0.000 2.456 28 L HA -0.073 4.267 4.340 0.000 0.000 0.224 28 L C 2.485 179.355 176.870 0.000 0.000 1.148 28 L CA 1.265 56.105 54.840 -0.001 0.000 0.825 28 L CB -0.292 41.767 42.059 -0.001 0.000 0.937 28 L HN 0.239 nan 8.230 nan 0.000 0.450 29 R N -0.865 119.635 120.500 0.001 0.000 2.250 29 R HA 0.038 4.378 4.340 0.000 0.000 0.194 29 R C 1.681 177.982 176.300 0.002 0.000 0.927 29 R CA 0.328 56.429 56.100 0.002 0.000 1.052 29 R CB 0.501 30.802 30.300 0.002 0.000 1.055 29 R HN 0.277 nan 8.270 nan 0.000 0.537 30 E N -0.813 119.388 120.200 0.001 0.000 2.256 30 E HA -0.050 4.300 4.350 0.000 0.000 0.198 30 E C 1.197 177.798 176.600 0.001 0.000 0.908 30 E CA 0.383 56.784 56.400 0.001 0.000 0.915 30 E CB 0.438 30.139 29.700 0.002 0.000 0.890 30 E HN 0.064 nan 8.360 nan 0.000 0.484 31 E N 0.714 120.914 120.200 0.001 0.000 2.140 31 E HA -0.022 4.328 4.350 0.000 0.000 0.191 31 E C 1.402 178.002 176.600 0.000 0.000 0.973 31 E CA 0.916 57.316 56.400 0.000 0.000 0.829 31 E CB 0.406 30.106 29.700 -0.000 0.000 0.781 31 E HN -0.142 nan 8.360 nan 0.000 0.466 32 K N -0.878 119.522 120.400 -0.000 0.000 2.361 32 K HA 0.223 4.543 4.320 0.000 0.000 0.194 32 K C 0.985 177.585 176.600 0.000 0.000 1.032 32 K CA 0.680 56.967 56.287 -0.000 0.000 1.048 32 K CB 0.750 33.249 32.500 -0.001 0.000 0.842 32 K HN 0.252 nan 8.250 nan 0.000 0.526 33 G N 2.264 111.064 108.800 0.001 0.000 2.187 33 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 33 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 33 G C 0.019 174.920 174.900 0.001 0.000 1.000 33 G CA 0.355 45.456 45.100 0.001 0.000 0.718 33 G HN 0.235 nan 8.290 nan 0.000 0.519 34 L N 1.232 122.456 121.223 0.001 0.000 2.290 34 L HA 0.363 4.703 4.340 0.000 0.000 0.284 34 L C -1.459 175.412 176.870 0.002 0.000 1.078 34 L CA -2.125 52.716 54.840 0.001 0.000 0.815 34 L CB 0.889 42.949 42.059 0.001 0.000 1.162 34 L HN -0.075 nan 8.230 nan 0.000 0.435 35 P HA 0.049 nan 4.420 nan 0.000 0.264 35 P C -0.722 176.580 177.300 0.003 0.000 1.537 35 P CA 0.094 63.196 63.100 0.003 0.000 1.189 35 P CB 0.220 31.921 31.700 0.003 0.000 1.687 36 V N 4.508 124.424 119.914 0.003 0.000 2.349 36 V HA 0.256 4.376 4.120 0.000 0.000 0.284 36 V C 0.528 176.624 176.094 0.004 0.000 1.014 36 V CA -0.560 61.742 62.300 0.003 0.000 0.826 36 V CB 1.940 33.764 31.823 0.002 0.000 1.009 36 V HN 0.289 nan 8.190 nan 0.000 0.431 37 K N 4.660 125.063 120.400 0.005 0.000 2.266 37 K HA 0.422 4.742 4.320 0.000 0.000 0.274 37 K C -0.592 176.012 176.600 0.007 0.000 1.090 37 K CA -0.388 55.902 56.287 0.006 0.000 0.925 37 K CB 0.156 32.660 32.500 0.006 0.000 1.225 37 K HN 0.454 nan 8.250 nan 0.000 0.458 38 K N 2.734 123.138 120.400 0.007 0.000 2.703 38 K HA -0.089 4.231 4.320 0.000 0.000 0.716 38 K C -1.321 175.284 176.600 0.009 0.000 1.042 38 K CA 0.088 56.380 56.287 0.009 0.000 0.920 38 K CB -1.169 31.337 32.500 0.011 0.000 2.380 38 K HN 0.703 nan 8.250 nan 0.000 0.359 39 L N 1.416 122.643 121.223 0.006 0.000 2.379 39 L HA 0.545 4.885 4.340 0.000 0.000 0.269 39 L C 0.097 176.967 176.870 -0.000 0.000 1.084 39 L CA -0.321 54.520 54.840 0.001 0.000 0.802 39 L CB 0.706 42.763 42.059 -0.004 0.000 1.175 39 L HN 0.366 nan 8.230 nan 0.000 0.448 40 R N 3.729 124.225 120.500 -0.006 0.000 2.686 40 R HA 0.615 4.955 4.340 0.000 0.000 0.286 40 R C -1.598 174.677 176.300 -0.043 0.000 0.969 40 R CA -0.678 55.411 56.100 -0.018 0.000 0.898 40 R CB 2.050 32.351 30.300 0.001 0.000 1.183 40 R HN 0.524 nan 8.270 nan 0.000 0.456 41 L N 1.857 123.028 121.223 -0.087 0.000 2.342 41 L HA 0.706 5.046 4.340 0.000 0.000 0.276 41 L C -0.507 176.262 176.870 -0.169 0.000 0.997 41 L CA -0.051 54.726 54.840 -0.105 0.000 0.838 41 L CB 1.495 43.492 42.059 -0.103 0.000 1.224 41 L HN 0.827 nan 8.230 nan 0.000 0.416 42 G N 3.544 112.276 108.800 -0.114 0.000 3.243 42 G HA2 0.545 4.505 3.960 0.000 0.000 0.248 42 G HA3 0.545 4.505 3.960 0.000 0.000 0.248 42 G C -1.501 173.358 174.900 -0.068 0.000 1.267 42 G CA -0.743 44.286 45.100 -0.118 0.000 0.906 42 G HN 0.430 nan 8.290 nan 0.000 0.592 43 K N 0.053 120.433 120.400 -0.033 0.000 2.203 43 K HA 0.587 4.907 4.320 0.000 0.000 0.251 43 K C -0.927 175.684 176.600 0.018 0.000 0.944 43 K CA -0.607 55.672 56.287 -0.013 0.000 0.829 43 K CB 1.999 34.494 32.500 -0.008 0.000 1.125 43 K HN 0.539 nan 8.250 nan 0.000 0.430 44 S N 1.825 117.537 115.700 0.020 0.000 2.707 44 S HA 0.503 4.973 4.470 0.000 0.000 0.312 44 S C -0.466 174.175 174.600 0.068 0.000 1.116 44 S CA -0.875 57.364 58.200 0.065 0.000 1.078 44 S CB -0.080 63.163 63.200 0.073 0.000 0.997 44 S HN 0.483 nan 8.310 nan 0.000 0.477 45 I N 3.918 124.558 120.570 0.117 0.000 2.339 45 I HA 0.382 4.552 4.170 0.000 0.000 0.290 45 I C 0.295 176.563 176.117 0.252 0.000 0.994 45 I CA -0.582 60.789 61.300 0.117 0.000 1.191 45 I CB 1.013 39.051 38.000 0.064 0.000 1.343 45 I HN 0.660 nan 8.210 nan 0.000 0.458 46 H N 7.218 126.317 119.070 0.049 0.000 2.473 46 H HA 0.737 5.293 4.556 0.000 0.000 0.327 46 H C -0.609 174.763 175.328 0.075 0.000 1.105 46 H CA -0.915 55.175 56.048 0.071 0.000 1.280 46 H CB 1.672 31.467 29.762 0.055 0.000 1.450 46 H HN 0.477 nan 8.280 nan 0.000 0.492 47 L N 0.168 121.518 121.223 0.211 0.000 2.505 47 L HA 0.544 4.884 4.340 0.000 0.000 0.259 47 L C -1.138 175.855 176.870 0.205 0.000 0.952 47 L CA -0.999 53.940 54.840 0.166 0.000 0.840 47 L CB 2.679 44.806 42.059 0.114 0.000 1.358 47 L HN 0.527 nan 8.230 nan 0.000 0.409 48 E N 1.763 122.062 120.200 0.165 0.000 2.175 48 E HA 0.647 4.997 4.350 0.000 0.000 0.278 48 E C -1.521 175.196 176.600 0.195 0.000 0.969 48 E CA -0.730 55.777 56.400 0.178 0.000 0.796 48 E CB 2.297 32.064 29.700 0.112 0.000 1.104 48 E HN 0.570 nan 8.360 nan 0.000 0.395 49 V N 3.859 123.943 119.914 0.282 0.000 2.628 49 V HA 0.281 4.401 4.120 0.000 0.000 0.306 49 V C -0.426 175.830 176.094 0.271 0.000 1.045 49 V CA -0.717 61.733 62.300 0.249 0.000 0.905 49 V CB 1.796 33.779 31.823 0.266 0.000 0.997 49 V HN 0.737 nan 8.190 nan 0.000 0.436 50 E N 2.542 122.854 120.200 0.187 0.000 2.101 50 E HA 0.696 5.046 4.350 0.000 0.000 0.260 50 E C -0.225 176.471 176.600 0.160 0.000 0.897 50 E CA -0.110 56.397 56.400 0.178 0.000 0.744 50 E CB 1.240 31.006 29.700 0.110 0.000 1.140 50 E HN 0.877 nan 8.360 nan 0.000 0.419 51 A N 4.125 127.075 122.820 0.218 0.000 3.891 51 A HA 0.490 4.810 4.320 0.000 0.000 0.173 51 A C 0.298 177.974 177.584 0.153 0.000 0.735 51 A CA -0.355 51.760 52.037 0.131 0.000 0.892 51 A CB 0.679 19.702 19.000 0.039 0.000 1.601 51 A HN 0.557 nan 8.150 nan 0.000 0.796 52 E N 0.065 120.333 120.200 0.114 0.000 2.645 52 E HA 0.181 4.531 4.350 0.000 0.000 0.198 52 E C -0.210 176.494 176.600 0.172 0.000 1.091 52 E CA -0.164 56.308 56.400 0.120 0.000 1.096 52 E CB -0.387 29.351 29.700 0.063 0.000 2.013 52 E HN 0.590 nan 8.360 nan 0.000 0.537 53 N N 1.267 120.014 118.700 0.079 0.000 2.538 53 N HA 0.192 4.932 4.740 0.000 0.000 0.292 53 N C 0.933 176.379 175.510 -0.107 0.000 1.262 53 N CA -0.247 52.849 53.050 0.077 0.000 0.976 53 N CB 1.113 39.621 38.487 0.034 0.000 1.161 53 N HN -0.009 nan 8.380 nan 0.000 0.598 54 K N 0.703 121.078 120.400 -0.041 0.000 2.217 54 K HA -0.034 4.287 4.320 0.000 0.000 0.202 54 K C 1.319 177.823 176.600 -0.160 0.000 1.051 54 K CA 0.905 57.072 56.287 -0.199 0.000 0.952 54 K CB 0.168 32.720 32.500 0.087 0.000 0.736 54 K HN 0.429 nan 8.250 nan 0.000 0.453 55 E N 1.362 121.514 120.200 -0.079 0.000 2.046 55 E HA -0.119 4.231 4.350 0.000 0.000 0.190 55 E C 1.848 178.427 176.600 -0.035 0.000 0.982 55 E CA 0.920 57.293 56.400 -0.045 0.000 0.800 55 E CB -0.024 29.656 29.700 -0.034 0.000 0.756 55 E HN 0.154 nan 8.360 nan 0.000 0.449 56 K N 0.678 121.039 120.400 -0.066 0.000 2.209 56 K HA -0.010 4.310 4.320 0.000 0.000 0.204 56 K C 2.011 178.560 176.600 -0.085 0.000 1.048 56 K CA 0.873 57.127 56.287 -0.055 0.000 0.940 56 K CB -0.089 32.387 32.500 -0.040 0.000 0.729 56 K HN 0.061 nan 8.250 nan 0.000 0.451 57 A N 0.028 122.736 122.820 -0.187 0.000 1.897 57 A HA -0.165 4.155 4.320 0.000 0.000 0.215 57 A C 2.080 179.586 177.584 -0.129 0.000 1.181 57 A CA 0.959 52.878 52.037 -0.197 0.000 0.620 57 A CB -0.666 17.982 19.000 -0.587 0.000 0.821 57 A HN 0.320 nan 8.150 nan 0.000 0.443 58 Y N 1.436 121.635 120.300 -0.170 0.000 2.224 58 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 58 Y C 2.379 178.150 175.900 -0.216 0.000 1.146 58 Y CA 2.196 60.162 58.100 -0.224 0.000 1.182 58 Y CB -0.131 38.296 38.460 -0.055 0.000 0.983 58 Y HN 0.623 nan 8.280 nan 0.000 0.524 59 E N -0.839 119.402 120.200 0.070 0.000 2.358 59 E HA -0.126 4.224 4.350 0.000 0.000 0.195 59 E C 1.764 178.327 176.600 -0.063 0.000 1.010 59 E CA 1.022 57.438 56.400 0.027 0.000 0.856 59 E CB -0.324 29.401 29.700 0.042 0.000 0.795 59 E HN 0.377 nan 8.360 nan 0.000 0.504 60 I N 1.107 121.610 120.570 -0.112 0.000 2.233 60 I HA -0.173 3.997 4.170 0.000 0.000 0.243 60 I C 2.280 178.297 176.117 -0.167 0.000 1.093 60 I CA 0.746 61.978 61.300 -0.113 0.000 1.380 60 I CB -0.598 37.347 38.000 -0.091 0.000 1.067 60 I HN 0.146 nan 8.210 nan 0.000 0.413 61 V N 1.011 120.741 119.914 -0.308 0.000 2.407 61 V HA -0.263 3.857 4.120 0.000 0.000 0.248 61 V C 2.476 178.426 176.094 -0.240 0.000 1.055 61 V CA 1.617 63.697 62.300 -0.367 0.000 1.049 61 V CB -0.701 30.672 31.823 -0.749 0.000 0.662 61 V HN 0.385 nan 8.190 nan 0.000 0.455 62 K N -0.530 119.750 120.400 -0.201 0.000 2.148 62 K HA -0.109 4.211 4.320 0.000 0.000 0.204 62 K C 2.302 178.871 176.600 -0.052 0.000 1.050 62 K CA 0.812 57.066 56.287 -0.056 0.000 0.942 62 K CB -0.071 32.433 32.500 0.006 0.000 0.724 62 K HN 0.259 nan 8.250 nan 0.000 0.446 63 K N 0.110 120.469 120.400 -0.068 0.000 2.116 63 K HA 0.012 4.332 4.320 0.000 0.000 0.203 63 K C 1.908 178.462 176.600 -0.077 0.000 1.052 63 K CA 0.841 57.093 56.287 -0.057 0.000 0.952 63 K CB 0.087 32.561 32.500 -0.044 0.000 0.729 63 K HN 0.066 nan 8.250 nan 0.000 0.446 64 A N 0.308 123.072 122.820 -0.093 0.000 2.119 64 A HA -0.114 4.206 4.320 0.000 0.000 0.217 64 A C 2.354 179.862 177.584 -0.126 0.000 1.153 64 A CA 1.036 53.017 52.037 -0.094 0.000 0.692 64 A CB -0.520 18.426 19.000 -0.090 0.000 0.799 64 A HN 0.310 nan 8.150 nan 0.000 0.458 65 C N -1.145 118.050 119.300 -0.175 0.000 2.602 65 C HA 0.050 4.510 4.460 0.000 0.000 0.282 65 C C 2.472 177.293 174.990 -0.282 0.000 1.313 65 C CA 0.866 59.703 59.018 -0.301 0.000 1.699 65 C CB -0.944 26.478 27.740 -0.529 0.000 2.124 65 C HN 0.703 nan 8.230 nan 0.000 0.509 66 E N 0.702 120.775 120.200 -0.212 0.000 2.268 66 E HA -0.166 4.184 4.350 0.000 0.000 0.195 66 E C 1.759 178.301 176.600 -0.098 0.000 0.995 66 E CA 0.893 57.209 56.400 -0.140 0.000 0.836 66 E CB -0.096 29.563 29.700 -0.069 0.000 0.763 66 E HN 0.666 nan 8.360 nan 0.000 0.491 67 E N -0.672 119.474 120.200 -0.091 0.000 2.389 67 E HA 0.035 4.385 4.350 0.000 0.000 0.199 67 E C 1.135 177.696 176.600 -0.065 0.000 0.978 67 E CA 0.192 56.553 56.400 -0.065 0.000 0.912 67 E CB 0.575 30.245 29.700 -0.051 0.000 0.907 67 E HN 0.060 nan 8.360 nan 0.000 0.494 68 L N -1.266 119.908 121.223 -0.082 0.000 2.230 68 L HA 0.132 4.472 4.340 0.000 0.000 0.164 68 L C 1.378 178.203 176.870 -0.075 0.000 1.237 68 L CA 0.420 55.220 54.840 -0.067 0.000 1.030 68 L CB -0.256 41.770 42.059 -0.055 0.000 2.103 68 L HN -0.035 nan 8.230 nan 0.000 0.490 69 L N 0.130 121.297 121.223 -0.093 0.000 2.017 69 L HA -0.036 4.304 4.340 0.000 0.000 0.208 69 L C 0.281 177.084 176.870 -0.112 0.000 1.073 69 L CA 0.750 55.535 54.840 -0.090 0.000 0.745 69 L CB -0.376 41.624 42.059 -0.098 0.000 0.894 69 L HN -0.006 nan 8.230 nan 0.000 0.432 70 V N 0.988 120.785 119.914 -0.194 0.000 2.347 70 V HA 0.116 4.236 4.120 0.000 0.000 0.280 70 V C 0.117 176.121 176.094 -0.151 0.000 1.021 70 V CA -0.697 61.476 62.300 -0.213 0.000 0.847 70 V CB 1.158 32.686 31.823 -0.492 0.000 0.990 70 V HN 0.271 nan 8.190 nan 0.000 0.444 71 N N 7.836 126.491 118.700 -0.074 0.000 2.420 71 N HA 0.122 4.862 4.740 0.000 0.000 0.262 71 N C -1.354 174.124 175.510 -0.054 0.000 1.144 71 N CA -1.283 51.734 53.050 -0.055 0.000 0.952 71 N CB 1.759 40.228 38.487 -0.031 0.000 1.081 71 N HN 0.378 nan 8.380 nan 0.000 0.480 72 P HA -0.120 nan 4.420 nan 0.000 0.223 72 P C 1.230 178.517 177.300 -0.021 0.000 1.144 72 P CA 0.775 63.855 63.100 -0.032 0.000 0.783 72 P CB 0.404 32.086 31.700 -0.030 0.000 0.771 73 V N 0.287 120.179 119.914 -0.036 0.000 2.300 73 V HA -0.101 4.019 4.120 0.000 0.000 0.241 73 V C 2.700 178.755 176.094 -0.064 0.000 1.034 73 V CA 1.947 64.220 62.300 -0.045 0.000 1.021 73 V CB -1.159 30.632 31.823 -0.053 0.000 0.662 73 V HN 0.032 nan 8.190 nan 0.000 0.458 74 V N -2.533 117.320 119.914 -0.102 0.000 3.621 74 V HA 0.322 4.442 4.120 0.000 0.000 0.263 74 V C 0.717 176.746 176.094 -0.109 0.000 1.272 74 V CA 0.136 62.329 62.300 -0.178 0.000 1.080 74 V CB -0.229 31.366 31.823 -0.379 0.000 0.816 74 V HN 0.500 nan 8.190 nan 0.000 0.451 75 E N 1.022 121.214 120.200 -0.013 0.000 2.214 75 E HA 0.590 4.940 4.350 0.000 0.000 0.274 75 E C -0.750 175.913 176.600 0.106 0.000 0.977 75 E CA -0.372 56.087 56.400 0.098 0.000 0.827 75 E CB 2.267 32.031 29.700 0.107 0.000 1.130 75 E HN 0.499 nan 8.360 nan 0.000 0.394 76 E N 1.282 121.580 120.200 0.163 0.000 2.299 76 E HA 0.417 4.767 4.350 0.000 0.000 0.265 76 E C -1.647 175.136 176.600 0.306 0.000 0.911 76 E CA -0.776 55.751 56.400 0.211 0.000 0.789 76 E CB 1.322 31.106 29.700 0.141 0.000 1.246 76 E HN 0.400 nan 8.360 nan 0.000 0.427 77 Y N -0.722 119.595 120.300 0.028 0.000 2.624 77 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 77 Y C -1.573 174.339 175.900 0.020 0.000 1.155 77 Y CA -1.277 56.835 58.100 0.020 0.000 1.046 77 Y CB 1.328 39.790 38.460 0.003 0.000 1.316 77 Y HN 0.431 nan 8.280 nan 0.000 0.457 78 E N 1.887 122.038 120.200 -0.082 0.000 2.287 78 E HA 0.512 4.862 4.350 0.000 0.000 0.274 78 E C -2.088 174.487 176.600 -0.041 0.000 0.896 78 E CA -0.765 55.541 56.400 -0.156 0.000 0.788 78 E CB 3.100 32.764 29.700 -0.060 0.000 1.244 78 E HN 0.766 nan 8.360 nan 0.000 0.408 79 V N 4.756 124.629 119.914 -0.068 0.000 2.612 79 V HA 0.690 4.810 4.120 0.000 0.000 0.301 79 V C -0.778 175.381 176.094 0.108 0.000 1.046 79 V CA -0.297 62.010 62.300 0.011 0.000 0.946 79 V CB 1.339 33.084 31.823 -0.131 0.000 1.003 79 V HN 0.706 nan 8.190 nan 0.000 0.459 80 R N 3.879 124.472 120.500 0.156 0.000 2.771 80 R HA 0.649 4.989 4.340 0.000 0.000 0.274 80 R C -0.806 175.590 176.300 0.160 0.000 0.987 80 R CA -0.871 55.321 56.100 0.154 0.000 0.908 80 R CB 2.115 32.463 30.300 0.080 0.000 1.213 80 R HN 0.658 nan 8.270 nan 0.000 0.468 81 E N 1.271 121.516 120.200 0.075 0.000 2.376 81 E HA 0.369 4.719 4.350 0.000 0.000 0.254 81 E C -0.275 176.251 176.600 -0.123 0.000 1.213 81 E CA -0.528 55.797 56.400 -0.123 0.000 0.945 81 E CB 0.896 30.520 29.700 -0.127 0.000 1.057 81 E HN 0.311 nan 8.360 nan 0.000 0.479 82 L N 0.000 121.108 121.223 -0.191 0.000 2.949 82 L HA 0.000 4.340 4.340 0.000 0.000 0.249 82 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 82 L CB 0.000 41.961 42.059 -0.164 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502