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 2hvy_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 0.000 176.379 176.300 0.132 0.000 0.000 1 M CA 0.000 55.342 55.300 0.070 0.000 0.000 1 M CB 0.000 32.620 32.600 0.033 0.000 0.000 2 K N 2.153 122.642 120.400 0.147 0.000 2.240 2 K HA 0.498 4.818 4.320 0.001 0.000 0.271 2 K C -0.642 176.087 176.600 0.215 0.000 1.018 2 K CA -0.620 55.696 56.287 0.050 0.000 0.874 2 K CB 1.702 34.029 32.500 -0.288 0.000 1.098 2 K HN 0.826 nan 8.250 nan 0.000 0.458 3 R N 4.268 124.850 120.500 0.137 0.000 2.484 3 R HA -0.024 4.317 4.340 0.001 0.000 0.293 3 R C 0.672 177.032 176.300 0.099 0.000 1.023 3 R CA -0.274 55.745 56.100 -0.136 0.000 1.037 3 R CB 0.443 30.624 30.300 -0.199 0.000 0.951 3 R HN 0.585 nan 8.270 nan 0.000 0.418 4 L N 3.316 124.526 121.223 -0.022 0.000 2.051 4 L HA 0.377 4.718 4.340 0.001 0.000 0.202 4 L C 1.178 177.996 176.870 -0.086 0.000 1.097 4 L CA 2.160 57.016 54.840 0.026 0.000 0.762 4 L CB -0.771 41.252 42.059 -0.061 0.000 0.913 4 L HN 0.976 nan 8.230 nan 0.000 0.447 5 G N -1.726 106.972 108.800 -0.170 0.000 2.352 5 G HA2 0.078 4.038 3.960 0.001 0.000 0.283 5 G HA3 0.078 4.038 3.960 0.001 0.000 0.283 5 G C -1.359 173.468 174.900 -0.121 0.000 1.308 5 G CA -0.631 44.381 45.100 -0.147 0.000 0.892 5 G HN 0.063 nan 8.290 nan 0.000 0.504 6 K N -0.194 120.152 120.400 -0.090 0.000 2.382 6 K HA 0.482 4.803 4.320 0.001 0.000 0.275 6 K C 0.356 176.925 176.600 -0.051 0.000 1.009 6 K CA -0.181 56.073 56.287 -0.054 0.000 0.970 6 K CB 0.959 33.431 32.500 -0.047 0.000 0.934 6 K HN 0.430 nan 8.250 nan 0.000 0.479 7 V N 7.446 127.354 119.914 -0.010 0.000 2.439 7 V HA 0.002 4.122 4.120 0.001 0.000 0.271 7 V C 1.338 177.411 176.094 -0.034 0.000 1.040 7 V CA 0.041 62.344 62.300 0.004 0.000 1.002 7 V CB 0.526 32.395 31.823 0.076 0.000 1.000 7 V HN 0.772 nan 8.190 nan 0.000 0.477 8 L N 5.275 126.416 121.223 -0.137 0.000 2.095 8 L HA 0.137 4.478 4.340 0.001 0.000 0.204 8 L C 0.981 177.683 176.870 -0.281 0.000 1.080 8 L CA 1.002 55.668 54.840 -0.291 0.000 0.759 8 L CB -0.260 41.492 42.059 -0.512 0.000 0.914 8 L HN 0.881 nan 8.230 nan 0.000 0.439 9 H N -4.475 114.669 119.070 0.124 0.000 2.935 9 H HA 0.134 4.690 4.556 0.001 0.000 0.297 9 H C -1.897 173.554 175.328 0.205 0.000 1.423 9 H CA -0.936 55.197 56.048 0.141 0.000 1.161 9 H CB 1.235 31.059 29.762 0.104 0.000 1.841 9 H HN -0.183 nan 8.280 nan 0.000 0.506 10 Y N 2.105 122.556 120.300 0.251 0.000 2.434 10 Y HA 0.542 5.093 4.550 0.001 0.000 0.341 10 Y C -0.291 175.689 175.900 0.133 0.000 0.965 10 Y CA -0.444 57.760 58.100 0.173 0.000 1.205 10 Y CB 0.251 38.777 38.460 0.111 0.000 1.121 10 Y HN 0.817 nan 8.280 nan 0.000 0.507 11 A N 6.795 129.519 122.820 -0.160 0.000 2.477 11 A HA 0.157 4.477 4.320 0.001 0.000 0.246 11 A C 1.124 178.421 177.584 -0.478 0.000 1.078 11 A CA -0.166 51.732 52.037 -0.232 0.000 0.770 11 A CB 0.263 19.238 19.000 -0.042 0.000 1.011 11 A HN 0.934 nan 8.150 nan 0.000 0.494 12 K N 1.909 122.132 120.400 -0.295 0.000 2.283 12 K HA -0.178 4.142 4.320 0.001 0.000 0.202 12 K C 1.028 177.506 176.600 -0.204 0.000 1.048 12 K CA 1.630 57.769 56.287 -0.247 0.000 0.948 12 K CB -0.082 32.344 32.500 -0.123 0.000 0.742 12 K HN 0.808 nan 8.250 nan 0.000 0.458 13 Q N 0.518 120.231 119.800 -0.144 0.000 2.515 13 Q HA 0.014 4.355 4.340 0.001 0.000 0.212 13 Q C 0.266 176.185 176.000 -0.136 0.000 0.970 13 Q CA 0.575 56.344 55.803 -0.058 0.000 0.941 13 Q CB 0.235 29.004 28.738 0.051 0.000 0.998 13 Q HN 0.684 nan 8.270 nan 0.000 0.518 14 G N 0.151 108.747 108.800 -0.340 0.000 2.226 14 G HA2 -0.192 3.769 3.960 0.001 0.000 0.176 14 G HA3 -0.192 3.769 3.960 0.001 0.000 0.176 14 G C -0.613 173.876 174.900 -0.686 0.000 1.042 14 G CA -0.690 44.104 45.100 -0.510 0.000 0.732 14 G HN 0.184 nan 8.290 nan 0.000 0.494 15 F N -0.505 119.329 119.950 -0.194 0.000 2.569 15 F HA 0.618 5.145 4.527 0.002 0.000 0.312 15 F C 0.549 176.423 175.800 0.124 0.000 1.109 15 F CA -1.116 56.901 58.000 0.029 0.000 0.919 15 F CB 1.662 40.680 39.000 0.030 0.000 1.211 15 F HN -0.019 nan 8.300 nan 0.000 0.446 16 L N 4.341 125.819 121.223 0.424 0.000 2.367 16 L HA 0.341 4.682 4.340 0.001 0.000 0.275 16 L C -0.671 176.359 176.870 0.267 0.000 1.129 16 L CA -0.230 54.821 54.840 0.353 0.000 0.839 16 L CB 0.511 42.705 42.059 0.225 0.000 1.133 16 L HN 0.442 nan 8.230 nan 0.000 0.453 17 I N 3.945 124.661 120.570 0.244 0.000 2.378 17 I HA 0.368 4.538 4.170 0.001 0.000 0.291 17 I C -0.283 175.869 176.117 0.059 0.000 0.992 17 I CA -0.153 61.261 61.300 0.190 0.000 1.154 17 I CB 1.875 40.057 38.000 0.304 0.000 1.315 17 I HN 0.156 nan 8.210 nan 0.000 0.448 18 V N 6.204 126.124 119.914 0.011 0.000 2.604 18 V HA 0.546 4.666 4.120 0.001 0.000 0.305 18 V C -0.169 175.819 176.094 -0.176 0.000 1.043 18 V CA -0.949 61.303 62.300 -0.080 0.000 0.888 18 V CB 2.098 33.865 31.823 -0.094 0.000 0.995 18 V HN 0.564 nan 8.190 nan 0.000 0.429 19 R N 2.014 122.366 120.500 -0.246 0.000 2.312 19 R HA 0.697 5.037 4.340 0.001 0.000 0.311 19 R C -0.259 175.866 176.300 -0.293 0.000 1.004 19 R CA 0.262 56.115 56.100 -0.413 0.000 0.902 19 R CB 1.435 31.464 30.300 -0.452 0.000 1.073 19 R HN 0.911 nan 8.270 nan 0.000 0.457 20 T N 1.210 115.575 114.554 -0.314 0.000 2.778 20 T HA 0.324 4.674 4.350 0.001 0.000 0.293 20 T C -0.593 174.011 174.700 -0.160 0.000 1.144 20 T CA -0.754 61.217 62.100 -0.214 0.000 1.010 20 T CB 0.804 69.489 68.868 -0.304 0.000 1.325 20 T HN 0.748 nan 8.240 nan 0.000 0.515 21 N N 0.911 119.609 118.700 -0.005 0.000 2.282 21 N HA 0.223 4.964 4.740 0.001 0.000 0.240 21 N C -0.219 175.400 175.510 0.182 0.000 1.182 21 N CA -0.627 52.451 53.050 0.047 0.000 0.874 21 N CB 0.241 38.759 38.487 0.053 0.000 1.126 21 N HN 0.701 nan 8.380 nan 0.000 0.516 22 W N -0.977 120.276 121.300 -0.079 0.000 3.018 22 W HA 0.669 5.329 4.660 0.000 0.000 0.352 22 W C -1.884 174.601 176.519 -0.058 0.000 1.230 22 W CA -1.051 56.260 57.345 -0.057 0.000 1.162 22 W CB 0.366 29.801 29.460 -0.042 0.000 1.483 22 W HN -0.277 nan 8.180 nan 0.000 0.584 23 V N 2.955 122.867 119.914 -0.004 0.000 2.294 23 V HA 0.262 4.382 4.120 0.001 0.000 0.272 23 V C -1.884 174.034 176.094 -0.294 0.000 1.027 23 V CA -1.480 60.693 62.300 -0.211 0.000 0.823 23 V CB 0.469 32.265 31.823 -0.045 0.000 1.030 23 V HN 0.222 nan 8.190 nan 0.000 0.457 24 P HA 0.318 nan 4.420 nan 0.000 0.274 24 P C -0.128 177.090 177.300 -0.136 0.000 1.256 24 P CA -0.223 62.572 63.100 -0.509 0.000 0.795 24 P CB 0.613 31.937 31.700 -0.626 0.000 1.038 25 S N 0.534 116.232 115.700 -0.003 0.000 2.687 25 S HA 0.369 4.840 4.470 0.001 0.000 0.283 25 S C 0.080 174.691 174.600 0.019 0.000 1.170 25 S CA -0.912 57.303 58.200 0.024 0.000 1.008 25 S CB 0.381 63.622 63.200 0.067 0.000 1.026 25 S HN 0.351 nan 8.310 nan 0.000 0.541 26 L N 2.421 123.658 121.223 0.024 0.000 2.490 26 L HA 0.132 4.472 4.340 0.001 0.000 0.274 26 L C 0.203 177.104 176.870 0.051 0.000 1.201 26 L CA 1.140 56.000 54.840 0.034 0.000 0.869 26 L CB -0.587 41.491 42.059 0.032 0.000 1.123 26 L HN 1.002 nan 8.230 nan 0.000 0.484 27 N N 1.454 120.193 118.700 0.065 0.000 2.925 27 N HA -0.173 4.567 4.740 0.001 0.000 0.244 27 N C -0.291 175.276 175.510 0.095 0.000 1.000 27 N CA 0.732 53.831 53.050 0.081 0.000 0.895 27 N CB -1.049 37.480 38.487 0.069 0.000 1.119 27 N HN 0.581 nan 8.380 nan 0.000 0.569 28 D N 1.208 121.663 120.400 0.092 0.000 2.425 28 D HA 0.094 4.735 4.640 0.001 0.000 0.247 28 D C 0.881 177.269 176.300 0.146 0.000 1.147 28 D CA 0.247 54.316 54.000 0.116 0.000 0.879 28 D CB 0.574 41.443 40.800 0.116 0.000 1.179 28 D HN 0.092 nan 8.370 nan 0.000 0.456 29 R N 1.050 121.658 120.500 0.180 0.000 2.491 29 R HA 0.327 4.667 4.340 0.001 0.000 0.283 29 R C -0.528 175.908 176.300 0.227 0.000 1.072 29 R CA -0.373 55.892 56.100 0.275 0.000 1.048 29 R CB 0.802 31.267 30.300 0.274 0.000 0.983 29 R HN 0.144 nan 8.270 nan 0.000 0.450 30 V N 4.684 124.703 119.914 0.174 0.000 2.448 30 V HA 0.391 4.511 4.120 0.001 0.000 0.295 30 V C 0.083 176.178 176.094 0.000 0.000 1.025 30 V CA -0.658 61.676 62.300 0.057 0.000 0.859 30 V CB 1.546 33.346 31.823 -0.038 0.000 0.988 30 V HN 0.612 nan 8.190 nan 0.000 0.431 31 V N 1.085 121.055 119.914 0.093 0.000 3.155 31 V HA 0.853 4.973 4.120 0.001 0.000 0.313 31 V C -0.582 175.596 176.094 0.140 0.000 1.162 31 V CA -0.840 61.513 62.300 0.089 0.000 1.048 31 V CB 2.176 34.081 31.823 0.138 0.000 1.092 31 V HN 0.795 nan 8.190 nan 0.000 0.447 32 D N 0.324 120.802 120.400 0.131 0.000 2.511 32 D HA 0.241 4.882 4.640 0.001 0.000 0.276 32 D C 0.981 177.336 176.300 0.091 0.000 1.220 32 D CA -0.222 53.908 54.000 0.218 0.000 1.077 32 D CB 0.732 41.675 40.800 0.238 0.000 1.126 32 D HN 0.804 nan 8.370 nan 0.000 0.583 33 K N -0.689 119.749 120.400 0.064 0.000 2.360 33 K HA -0.101 4.219 4.320 0.001 0.000 0.201 33 K C 1.117 177.633 176.600 -0.139 0.000 1.046 33 K CA 0.890 57.058 56.287 -0.199 0.000 0.945 33 K CB -0.137 32.347 32.500 -0.026 0.000 0.750 33 K HN 0.223 nan 8.250 nan 0.000 0.464 34 R N 0.706 121.187 120.500 -0.031 0.000 2.466 34 R HA 0.301 4.642 4.340 0.001 0.000 0.279 34 R C 0.136 176.436 176.300 -0.000 0.000 0.976 34 R CA -0.035 56.057 56.100 -0.013 0.000 1.081 34 R CB -0.045 30.267 30.300 0.020 0.000 1.215 34 R HN 0.118 nan 8.270 nan 0.000 0.546 35 L N 0.486 121.702 121.223 -0.012 0.000 4.429 35 L HA -0.306 4.034 4.340 0.001 0.000 0.422 35 L C -0.388 176.527 176.870 0.076 0.000 1.149 35 L CA 0.752 55.605 54.840 0.021 0.000 0.972 35 L CB -1.282 40.779 42.059 0.004 0.000 2.059 35 L HN 0.427 nan 8.230 nan 0.000 0.870 36 Q N 0.161 120.016 119.800 0.092 0.000 2.288 36 Q HA 0.244 4.584 4.340 0.001 0.000 0.258 36 Q C -0.045 176.045 176.000 0.149 0.000 0.957 36 Q CA -0.330 55.549 55.803 0.127 0.000 0.919 36 Q CB 1.060 29.876 28.738 0.130 0.000 1.185 36 Q HN 0.211 nan 8.270 nan 0.000 0.408 37 F N 3.257 123.218 119.950 0.019 0.000 2.578 37 F HA -0.050 4.478 4.527 0.001 0.000 0.381 37 F C 0.461 176.231 175.800 -0.050 0.000 1.069 37 F CA 0.044 58.041 58.000 -0.005 0.000 1.231 37 F CB 0.539 39.540 39.000 0.002 0.000 1.086 37 F HN 0.321 nan 8.300 nan 0.000 0.564 38 V N 4.889 124.324 119.914 -0.798 0.000 2.721 38 V HA 0.470 4.590 4.120 0.001 0.000 0.236 38 V C 1.063 176.584 176.094 -0.955 0.000 1.116 38 V CA 0.786 62.603 62.300 -0.804 0.000 1.148 38 V CB 0.034 31.431 31.823 -0.710 0.000 0.886 38 V HN 1.010 nan 8.190 nan 0.000 0.490 39 G N -0.741 107.444 108.800 -1.025 0.000 2.435 39 G HA2 0.526 4.486 3.960 0.001 0.000 0.296 39 G HA3 0.526 4.486 3.960 0.001 0.000 0.296 39 G C -2.094 172.667 174.900 -0.233 0.000 1.240 39 G CA -0.031 44.694 45.100 -0.624 0.000 0.872 39 G HN 0.156 nan 8.290 nan 0.000 0.480 40 I N 0.253 120.817 120.570 -0.011 0.000 2.582 40 I HA 0.606 4.777 4.170 0.001 0.000 0.292 40 I C -0.623 175.556 176.117 0.104 0.000 1.066 40 I CA -1.057 60.308 61.300 0.108 0.000 1.053 40 I CB 2.119 40.222 38.000 0.171 0.000 1.241 40 I HN 0.345 nan 8.210 nan 0.000 0.421 41 V N 8.434 128.402 119.914 0.089 0.000 2.479 41 V HA 0.173 4.293 4.120 0.001 0.000 0.281 41 V C 0.838 176.985 176.094 0.088 0.000 1.031 41 V CA 0.079 62.419 62.300 0.068 0.000 1.038 41 V CB 0.653 32.484 31.823 0.015 0.000 0.981 41 V HN 0.723 nan 8.190 nan 0.000 0.478 42 K N 2.157 122.621 120.400 0.107 0.000 2.412 42 K HA 0.309 4.630 4.320 0.001 0.000 0.202 42 K C -0.192 176.407 176.600 -0.001 0.000 1.102 42 K CA 0.094 56.441 56.287 0.099 0.000 1.027 42 K CB 0.766 33.425 32.500 0.265 0.000 0.931 42 K HN 0.729 nan 8.250 nan 0.000 0.557 43 D N -0.417 119.974 120.400 -0.015 0.000 2.769 43 D HA 0.242 4.883 4.640 0.001 0.000 0.219 43 D C -1.620 174.745 176.300 0.109 0.000 1.245 43 D CA -0.330 53.684 54.000 0.023 0.000 0.801 43 D CB 2.216 42.979 40.800 -0.061 0.000 1.598 43 D HN -0.317 nan 8.370 nan 0.000 0.485 44 V N 3.750 123.732 119.914 0.114 0.000 2.531 44 V HA 0.779 4.900 4.120 0.001 0.000 0.301 44 V C -0.469 175.709 176.094 0.141 0.000 1.034 44 V CA -0.658 61.650 62.300 0.013 0.000 0.865 44 V CB 0.928 32.696 31.823 -0.091 0.000 0.995 44 V HN 0.492 nan 8.190 nan 0.000 0.424 45 F N 1.432 121.363 119.950 -0.031 0.000 2.754 45 F HA 1.019 5.547 4.527 0.001 0.000 0.320 45 F C 0.373 176.213 175.800 0.067 0.000 1.156 45 F CA -0.455 57.542 58.000 -0.006 0.000 0.950 45 F CB 1.052 40.029 39.000 -0.038 0.000 1.388 45 F HN 1.124 nan 8.300 nan 0.000 0.485 46 G N 0.212 109.165 108.800 0.255 0.000 2.632 46 G HA2 0.014 3.974 3.960 0.001 0.000 0.224 46 G HA3 0.014 3.974 3.960 0.001 0.000 0.224 46 G C -3.097 171.850 174.900 0.078 0.000 1.341 46 G CA -0.667 44.550 45.100 0.195 0.000 0.880 46 G HN 0.728 nan 8.290 nan 0.000 0.566 47 P HA 0.330 nan 4.420 nan 0.000 0.268 47 P C 1.143 178.428 177.300 -0.025 0.000 1.204 47 P CA 0.134 63.239 63.100 0.008 0.000 0.768 47 P CB 1.309 33.005 31.700 -0.006 0.000 0.842 48 V N 3.531 123.438 119.914 -0.012 0.000 2.392 48 V HA -0.245 3.875 4.120 0.001 0.000 0.249 48 V C 1.750 177.828 176.094 -0.026 0.000 1.059 48 V CA 1.925 64.214 62.300 -0.017 0.000 1.051 48 V CB -0.572 31.250 31.823 -0.001 0.000 0.658 48 V HN 0.444 nan 8.190 nan 0.000 0.455 49 K N -0.720 119.666 120.400 -0.024 0.000 2.243 49 K HA 0.134 4.455 4.320 0.001 0.000 0.201 49 K C 0.928 177.499 176.600 -0.049 0.000 1.051 49 K CA 0.709 56.983 56.287 -0.022 0.000 0.970 49 K CB 0.007 32.499 32.500 -0.014 0.000 0.755 49 K HN 0.499 nan 8.250 nan 0.000 0.465 50 M N 1.323 120.871 119.600 -0.087 0.000 2.400 50 M HA 0.217 4.698 4.480 0.001 0.000 0.241 50 M C -2.752 173.401 176.300 -0.246 0.000 1.158 50 M CA -2.146 53.062 55.300 -0.152 0.000 0.613 50 M CB 1.743 34.257 32.600 -0.143 0.000 1.615 50 M HN -0.243 nan 8.290 nan 0.000 0.371 51 P HA 0.222 nan 4.420 nan 0.000 0.276 51 P C -1.210 175.793 177.300 -0.496 0.000 1.252 51 P CA -0.051 62.866 63.100 -0.306 0.000 0.802 51 P CB 0.594 32.142 31.700 -0.253 0.000 1.035 52 Y N -0.575 119.369 120.300 -0.593 0.000 2.320 52 Y HA 0.369 4.919 4.550 0.001 0.000 0.324 52 Y C 0.555 175.925 175.900 -0.883 0.000 1.190 52 Y CA -0.228 57.393 58.100 -0.798 0.000 1.215 52 Y CB 1.263 39.012 38.460 -1.186 0.000 1.221 52 Y HN -0.005 nan 8.280 nan 0.000 0.486 53 V N 2.677 122.367 119.914 -0.373 0.000 2.487 53 V HA 0.644 4.765 4.120 0.001 0.000 0.298 53 V C -0.431 175.650 176.094 -0.021 0.000 1.028 53 V CA -1.169 60.996 62.300 -0.225 0.000 0.860 53 V CB 1.443 33.131 31.823 -0.225 0.000 0.991 53 V HN 0.863 nan 8.190 nan 0.000 0.427 54 A N 6.680 129.558 122.820 0.097 0.000 2.269 54 A HA 0.759 5.080 4.320 0.001 0.000 0.302 54 A C -0.387 177.302 177.584 0.174 0.000 1.266 54 A CA -0.363 51.749 52.037 0.125 0.000 0.894 54 A CB 0.045 18.955 19.000 -0.149 0.000 1.147 54 A HN 0.650 nan 8.150 nan 0.000 0.537 55 I N 2.606 123.338 120.570 0.270 0.000 2.330 55 I HA 0.231 4.402 4.170 0.001 0.000 0.289 55 I C 0.232 176.546 176.117 0.328 0.000 1.001 55 I CA -0.717 60.720 61.300 0.228 0.000 1.193 55 I CB 1.256 39.307 38.000 0.086 0.000 1.345 55 I HN 0.669 nan 8.210 nan 0.000 0.461 56 K N 9.539 130.121 120.400 0.303 0.000 2.378 56 K HA 0.300 4.621 4.320 0.001 0.000 0.288 56 K C -2.564 174.035 176.600 -0.002 0.000 1.057 56 K CA -1.083 55.260 56.287 0.092 0.000 0.971 56 K CB 0.474 33.036 32.500 0.104 0.000 0.975 56 K HN 0.226 nan 8.250 nan 0.000 0.475 57 P HA 0.186 nan 4.420 nan 0.000 0.278 57 P C -0.917 176.325 177.300 -0.097 0.000 1.238 57 P CA -0.305 62.733 63.100 -0.103 0.000 0.794 57 P CB 0.894 32.549 31.700 -0.075 0.000 0.955 58 K N 0.583 120.889 120.400 -0.157 0.000 2.592 58 K HA 0.209 4.530 4.320 0.001 0.000 0.203 58 K C -0.142 176.447 176.600 -0.020 0.000 1.070 58 K CA -0.167 56.099 56.287 -0.036 0.000 1.062 58 K CB 0.580 33.153 32.500 0.122 0.000 0.814 58 K HN 0.309 nan 8.250 nan 0.000 0.502 59 V N -1.968 117.902 119.914 -0.073 0.000 2.850 59 V HA 0.324 4.445 4.120 0.001 0.000 0.315 59 V C 1.469 177.559 176.094 -0.006 0.000 1.064 59 V CA -0.553 61.740 62.300 -0.010 0.000 0.979 59 V CB 1.717 33.553 31.823 0.022 0.000 1.039 59 V HN 0.163 nan 8.190 nan 0.000 0.452 60 S N 1.972 117.681 115.700 0.015 0.000 2.356 60 S HA -0.091 4.379 4.470 0.001 0.000 0.223 60 S C 0.688 175.273 174.600 -0.026 0.000 1.032 60 S CA 1.373 59.573 58.200 -0.000 0.000 1.005 60 S CB -0.876 62.330 63.200 0.009 0.000 0.867 60 S HN 0.895 nan 8.310 nan 0.000 0.449 61 N N 2.563 121.251 118.700 -0.020 0.000 2.800 61 N HA 0.363 5.104 4.740 0.001 0.000 0.240 61 N C -2.396 173.079 175.510 -0.059 0.000 1.096 61 N CA -1.595 51.420 53.050 -0.060 0.000 0.877 61 N CB 2.026 40.483 38.487 -0.050 0.000 1.138 61 N HN 0.290 nan 8.380 nan 0.000 0.509 62 P HA -0.071 nan 4.420 nan 0.000 0.229 62 P C 0.433 177.607 177.300 -0.210 0.000 1.160 62 P CA 0.934 63.903 63.100 -0.219 0.000 0.777 62 P CB 0.509 31.837 31.700 -0.620 0.000 0.814 63 E N 0.585 120.615 120.200 -0.284 0.000 2.204 63 E HA -0.136 4.214 4.350 0.001 0.000 0.195 63 E C 1.981 178.555 176.600 -0.045 0.000 0.990 63 E CA 0.910 57.234 56.400 -0.127 0.000 0.821 63 E CB -1.030 28.627 29.700 -0.072 0.000 0.750 63 E HN 0.463 nan 8.360 nan 0.000 0.477 64 I N -2.599 117.914 120.570 -0.094 0.000 3.001 64 I HA -0.139 4.032 4.170 0.001 0.000 0.268 64 I C 1.083 177.052 176.117 -0.248 0.000 1.267 64 I CA 1.049 62.236 61.300 -0.188 0.000 1.472 64 I CB -0.174 37.652 38.000 -0.289 0.000 1.089 64 I HN -0.032 nan 8.210 nan 0.000 0.468 65 Y N 2.064 122.340 120.300 -0.041 0.000 2.490 65 Y HA 0.233 4.784 4.550 0.001 0.000 0.281 65 Y C 1.315 177.220 175.900 0.007 0.000 1.174 65 Y CA -0.405 57.684 58.100 -0.017 0.000 1.295 65 Y CB -0.263 38.180 38.460 -0.029 0.000 1.062 65 Y HN 0.104 nan 8.280 nan 0.000 0.522 66 V N -1.019 118.968 119.914 0.123 0.000 2.485 66 V HA 0.504 4.625 4.120 0.001 0.000 0.287 66 V C 1.155 177.288 176.094 0.064 0.000 1.022 66 V CA 0.320 62.683 62.300 0.105 0.000 1.067 66 V CB 0.413 32.306 31.823 0.116 0.000 0.967 66 V HN 0.562 nan 8.190 nan 0.000 0.479 67 G N 2.474 111.307 108.800 0.054 0.000 2.199 67 G HA2 -0.187 3.773 3.960 0.001 0.000 0.254 67 G HA3 -0.187 3.773 3.960 0.001 0.000 0.254 67 G C 0.062 174.986 174.900 0.039 0.000 0.982 67 G CA 0.272 45.392 45.100 0.034 0.000 0.632 67 G HN 0.860 nan 8.290 nan 0.000 0.529 68 E N 0.099 120.341 120.200 0.069 0.000 2.277 68 E HA 0.535 4.886 4.350 0.001 0.000 0.274 68 E C 0.234 176.887 176.600 0.089 0.000 1.022 68 E CA -0.577 55.881 56.400 0.096 0.000 0.853 68 E CB 2.193 31.988 29.700 0.159 0.000 1.086 68 E HN 0.147 nan 8.360 nan 0.000 0.397 69 V N 3.716 123.681 119.914 0.085 0.000 2.465 69 V HA 0.280 4.400 4.120 0.001 0.000 0.279 69 V C 0.453 176.576 176.094 0.048 0.000 1.045 69 V CA -0.360 61.949 62.300 0.014 0.000 0.938 69 V CB 0.656 32.465 31.823 -0.022 0.000 0.986 69 V HN 0.407 nan 8.190 nan 0.000 0.467 70 L N 4.509 125.689 121.223 -0.073 0.000 2.313 70 L HA 0.679 5.019 4.340 0.001 0.000 0.268 70 L C -1.202 175.572 176.870 -0.160 0.000 1.010 70 L CA -0.790 54.055 54.840 0.009 0.000 0.814 70 L CB 1.971 44.025 42.059 -0.007 0.000 1.304 70 L HN 0.506 nan 8.230 nan 0.000 0.441 71 Y N -0.537 119.800 120.300 0.060 0.000 2.553 71 Y HA 0.431 4.982 4.550 0.001 0.000 0.347 71 Y C -0.258 175.713 175.900 0.120 0.000 1.019 71 Y CA -0.873 57.288 58.100 0.102 0.000 1.032 71 Y CB 2.058 40.565 38.460 0.080 0.000 1.284 71 Y HN 0.035 nan 8.280 nan 0.000 0.466 72 V N 2.484 122.601 119.914 0.338 0.000 2.385 72 V HA 0.095 4.216 4.120 0.001 0.000 0.269 72 V C -0.223 176.011 176.094 0.234 0.000 1.043 72 V CA -0.604 61.870 62.300 0.289 0.000 0.906 72 V CB 0.813 32.874 31.823 0.397 0.000 0.995 72 V HN 0.651 nan 8.190 nan 0.000 0.467 73 D N 4.289 124.804 120.400 0.190 0.000 2.401 73 D HA 0.203 4.844 4.640 0.001 0.000 0.254 73 D C -0.006 176.359 176.300 0.108 0.000 1.192 73 D CA 0.426 54.507 54.000 0.135 0.000 0.885 73 D CB 0.963 41.842 40.800 0.132 0.000 1.147 73 D HN 0.668 nan 8.370 nan 0.000 0.478 74 E N 0.000 120.244 120.200 0.073 0.000 0.000 74 E HA 0.000 4.351 4.350 0.001 0.000 0.000 74 E CA 0.000 56.430 56.400 0.050 0.000 0.000 74 E CB 0.000 29.718 29.700 0.030 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000