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_C 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 P HA 0.791 nan 4.420 nan 0.000 0.342 2 P C -1.522 175.805 177.300 0.046 0.000 1.204 2 P CA -0.782 62.338 63.100 0.032 0.000 0.811 2 P CB 1.522 33.204 31.700 -0.030 0.000 1.398 3 L N -2.738 118.423 121.223 -0.102 0.000 2.334 3 L HA 0.807 5.147 4.340 0.000 0.000 0.270 3 L C -1.021 175.681 176.870 -0.281 0.000 1.018 3 L CA -0.691 54.103 54.840 -0.076 0.000 0.811 3 L CB 1.193 43.199 42.059 -0.090 0.000 1.271 3 L HN 0.114 nan 8.230 nan 0.000 0.443 4 F N 0.410 120.368 119.950 0.013 0.000 3.240 4 F HA 0.377 4.904 4.527 0.000 0.000 0.370 4 F C -0.336 175.404 175.800 -0.099 0.000 1.271 4 F CA -0.604 57.370 58.000 -0.042 0.000 1.224 4 F CB 1.652 40.717 39.000 0.107 0.000 1.624 4 F HN 0.487 nan 8.300 nan 0.000 0.658 5 K N 3.135 123.474 120.400 -0.101 0.000 2.218 5 K HA 0.658 4.979 4.320 0.000 0.000 0.276 5 K C -1.174 175.191 176.600 -0.390 0.000 1.022 5 K CA -0.111 56.104 56.287 -0.120 0.000 0.946 5 K CB 1.128 33.555 32.500 -0.122 0.000 1.000 5 K HN 0.340 nan 8.250 nan 0.000 0.468 6 F N -0.056 119.898 119.950 0.006 0.000 2.692 6 F HA 0.610 5.137 4.527 0.000 0.000 0.320 6 F C -0.780 174.957 175.800 -0.105 0.000 1.123 6 F CA -0.850 57.133 58.000 -0.027 0.000 0.961 6 F CB 2.057 41.050 39.000 -0.012 0.000 1.383 6 F HN 0.461 nan 8.300 nan 0.000 0.483 7 A N 1.697 124.620 122.820 0.171 0.000 2.456 7 A HA 0.763 5.083 4.320 0.000 0.000 0.288 7 A C -1.524 176.138 177.584 0.130 0.000 1.042 7 A CA -0.387 51.683 52.037 0.054 0.000 0.738 7 A CB 0.688 19.603 19.000 -0.142 0.000 1.266 7 A HN 0.605 nan 8.150 nan 0.000 0.407 8 I N 1.249 121.908 120.570 0.148 0.000 2.392 8 I HA 0.352 4.522 4.170 0.000 0.000 0.295 8 I C -0.511 175.685 176.117 0.132 0.000 0.985 8 I CA -0.339 61.038 61.300 0.129 0.000 1.221 8 I CB 1.963 40.031 38.000 0.113 0.000 1.366 8 I HN 0.704 nan 8.210 nan 0.000 0.467 9 D N 5.350 125.824 120.400 0.124 0.000 2.464 9 D HA 0.398 5.039 4.640 0.000 0.000 0.243 9 D C -0.756 175.617 176.300 0.122 0.000 1.104 9 D CA -0.224 53.839 54.000 0.103 0.000 0.883 9 D CB 1.079 41.927 40.800 0.080 0.000 1.050 9 D HN 0.116 nan 8.370 nan 0.000 0.524 10 V N 2.792 122.771 119.914 0.109 0.000 2.743 10 V HA 0.612 4.732 4.120 0.000 0.000 0.301 10 V C 0.152 176.297 176.094 0.085 0.000 1.057 10 V CA -0.378 61.993 62.300 0.118 0.000 1.006 10 V CB 1.639 33.509 31.823 0.079 0.000 1.024 10 V HN 0.522 nan 8.190 nan 0.000 0.473 11 Q N 0.486 120.356 119.800 0.116 0.000 2.578 11 Q HA 0.441 4.781 4.340 0.000 0.000 0.284 11 Q C -1.648 174.488 176.000 0.226 0.000 0.960 11 Q CA -0.629 55.234 55.803 0.100 0.000 0.809 11 Q CB 1.457 30.246 28.738 0.084 0.000 1.462 11 Q HN 0.555 nan 8.270 nan 0.000 0.392 12 Y N 1.288 121.604 120.300 0.028 0.000 2.411 12 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 12 Y C 0.829 176.745 175.900 0.027 0.000 1.186 12 Y CA -0.168 57.946 58.100 0.023 0.000 1.381 12 Y CB 0.561 39.031 38.460 0.016 0.000 1.273 12 Y HN 0.463 nan 8.280 nan 0.000 0.546 13 R N 0.909 121.492 120.500 0.139 0.000 2.861 13 R HA 0.006 4.346 4.340 0.000 0.000 0.268 13 R C 1.422 177.767 176.300 0.075 0.000 1.027 13 R CA 0.329 56.478 56.100 0.081 0.000 1.163 13 R CB 0.333 30.655 30.300 0.035 0.000 1.060 13 R HN 0.731 nan 8.270 nan 0.000 0.483 14 S N 1.584 117.317 115.700 0.055 0.000 2.365 14 S HA -0.196 4.274 4.470 0.000 0.000 0.225 14 S C 1.560 176.183 174.600 0.037 0.000 1.039 14 S CA 1.902 60.129 58.200 0.045 0.000 1.033 14 S CB -0.319 62.901 63.200 0.033 0.000 0.887 14 S HN 0.741 nan 8.310 nan 0.000 0.447 15 N N 1.402 120.117 118.700 0.025 0.000 2.409 15 N HA -0.040 4.700 4.740 0.000 0.000 0.179 15 N C 0.235 175.752 175.510 0.011 0.000 1.032 15 N CA 0.393 53.452 53.050 0.015 0.000 0.898 15 N CB -0.364 38.127 38.487 0.005 0.000 0.971 15 N HN 0.252 nan 8.380 nan 0.000 0.441 16 V N 2.650 122.571 119.914 0.010 0.000 2.432 16 V HA 0.164 4.284 4.120 0.000 0.000 0.271 16 V C 0.566 176.693 176.094 0.054 0.000 1.046 16 V CA -0.892 61.404 62.300 -0.005 0.000 0.945 16 V CB 0.652 32.421 31.823 -0.089 0.000 0.992 16 V HN 0.387 nan 8.190 nan 0.000 0.471 17 R N 2.465 122.995 120.500 0.051 0.000 2.340 17 R HA 0.419 4.759 4.340 0.000 0.000 0.300 17 R C -0.612 175.772 176.300 0.140 0.000 1.069 17 R CA -0.272 55.876 56.100 0.080 0.000 0.984 17 R CB 0.701 31.031 30.300 0.049 0.000 1.003 17 R HN 0.657 nan 8.270 nan 0.000 0.459 18 D N 4.753 125.254 120.400 0.168 0.000 2.427 18 D HA 0.262 4.902 4.640 0.000 0.000 0.226 18 D C -1.629 174.724 176.300 0.088 0.000 1.076 18 D CA -2.561 51.558 54.000 0.198 0.000 0.849 18 D CB 1.608 42.490 40.800 0.137 0.000 1.052 18 D HN 0.452 nan 8.370 nan 0.000 0.515 19 P HA -0.110 nan 4.420 nan 0.000 0.221 19 P C 1.136 178.449 177.300 0.023 0.000 1.150 19 P CA 0.598 63.725 63.100 0.046 0.000 0.800 19 P CB 0.554 32.283 31.700 0.048 0.000 0.787 20 R N 0.028 120.535 120.500 0.012 0.000 2.070 20 R HA -0.045 4.295 4.340 0.000 0.000 0.233 20 R C 2.732 179.016 176.300 -0.027 0.000 1.137 20 R CA 1.800 57.889 56.100 -0.019 0.000 0.945 20 R CB -1.325 28.943 30.300 -0.054 0.000 0.845 20 R HN 0.235 nan 8.270 nan 0.000 0.430 21 G N 0.083 108.862 108.800 -0.035 0.000 2.534 21 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 21 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 21 G C 1.176 176.072 174.900 -0.008 0.000 1.128 21 G CA 0.117 45.199 45.100 -0.029 0.000 0.784 21 G HN 0.338 nan 8.290 nan 0.000 0.542 22 E N -0.352 119.850 120.200 0.004 0.000 2.318 22 E HA -0.015 4.336 4.350 0.000 0.000 0.193 22 E C 2.129 178.733 176.600 0.006 0.000 0.998 22 E CA 0.606 57.012 56.400 0.010 0.000 0.859 22 E CB 0.303 30.014 29.700 0.019 0.000 0.812 22 E HN 0.317 nan 8.360 nan 0.000 0.492 23 T N 0.535 115.092 114.554 0.004 0.000 3.014 23 T HA -0.005 4.345 4.350 0.000 0.000 0.263 23 T C 1.537 176.236 174.700 -0.001 0.000 1.078 23 T CA 0.345 62.447 62.100 0.002 0.000 1.135 23 T CB 0.100 68.970 68.868 0.002 0.000 0.895 23 T HN 0.056 nan 8.240 nan 0.000 0.480 24 I N 1.177 121.744 120.570 -0.005 0.000 2.584 24 I HA 0.054 4.224 4.170 0.000 0.000 0.255 24 I C 2.406 178.520 176.117 -0.004 0.000 1.145 24 I CA 0.817 62.113 61.300 -0.007 0.000 1.462 24 I CB -0.257 37.736 38.000 -0.012 0.000 1.102 24 I HN 0.228 nan 8.210 nan 0.000 0.433 25 E N 0.596 120.795 120.200 -0.002 0.000 2.106 25 E HA -0.221 4.130 4.350 0.000 0.000 0.192 25 E C 2.253 178.854 176.600 0.002 0.000 0.984 25 E CA 0.962 57.362 56.400 0.000 0.000 0.806 25 E CB 0.048 29.750 29.700 0.003 0.000 0.750 25 E HN 0.356 nan 8.360 nan 0.000 0.458 26 R N -0.209 120.292 120.500 0.002 0.000 2.236 26 R HA -0.012 4.329 4.340 0.000 0.000 0.208 26 R C 2.170 178.471 176.300 0.002 0.000 1.036 26 R CA 0.416 56.518 56.100 0.003 0.000 1.001 26 R CB 0.319 30.621 30.300 0.004 0.000 0.896 26 R HN 0.107 nan 8.270 nan 0.000 0.464 27 V N 0.665 120.579 119.914 0.000 0.000 2.379 27 V HA -0.132 3.988 4.120 0.000 0.000 0.243 27 V C 1.994 178.088 176.094 -0.000 0.000 1.035 27 V CA 1.216 63.516 62.300 -0.000 0.000 1.035 27 V CB -0.144 31.678 31.823 -0.002 0.000 0.673 27 V HN 0.274 nan 8.190 nan 0.000 0.457 28 L N -0.380 120.842 121.223 -0.001 0.000 2.456 28 L HA -0.077 4.264 4.340 0.000 0.000 0.224 28 L C 2.474 179.344 176.870 0.001 0.000 1.148 28 L CA 1.266 56.105 54.840 -0.001 0.000 0.825 28 L CB -0.298 41.760 42.059 -0.001 0.000 0.937 28 L HN 0.240 nan 8.230 nan 0.000 0.450 29 R N -0.894 119.606 120.500 0.001 0.000 2.250 29 R HA 0.043 4.383 4.340 0.000 0.000 0.194 29 R C 1.672 177.973 176.300 0.002 0.000 0.927 29 R CA 0.313 56.414 56.100 0.002 0.000 1.052 29 R CB 0.510 30.811 30.300 0.003 0.000 1.055 29 R HN 0.276 nan 8.270 nan 0.000 0.537 30 E N -0.814 119.387 120.200 0.002 0.000 2.256 30 E HA -0.048 4.302 4.350 0.000 0.000 0.198 30 E C 1.186 177.787 176.600 0.001 0.000 0.908 30 E CA 0.377 56.778 56.400 0.002 0.000 0.915 30 E CB 0.441 30.142 29.700 0.002 0.000 0.890 30 E HN 0.061 nan 8.360 nan 0.000 0.484 31 E N 0.722 120.923 120.200 0.001 0.000 2.140 31 E HA -0.020 4.330 4.350 0.000 0.000 0.191 31 E C 1.391 177.991 176.600 0.000 0.000 0.973 31 E CA 0.910 57.310 56.400 0.000 0.000 0.829 31 E CB 0.410 30.110 29.700 0.000 0.000 0.781 31 E HN -0.144 nan 8.360 nan 0.000 0.466 32 K N -0.856 119.545 120.400 0.000 0.000 2.354 32 K HA 0.224 4.544 4.320 0.000 0.000 0.194 32 K C 0.981 177.581 176.600 0.000 0.000 1.038 32 K CA 0.666 56.953 56.287 0.000 0.000 1.052 32 K CB 0.765 33.265 32.500 -0.000 0.000 0.861 32 K HN 0.253 nan 8.250 nan 0.000 0.535 33 G N 2.273 111.073 108.800 0.001 0.000 2.212 33 G HA2 -0.274 3.687 3.960 0.000 0.000 0.267 33 G HA3 -0.274 3.687 3.960 0.000 0.000 0.267 33 G C 0.041 174.942 174.900 0.001 0.000 1.002 33 G CA 0.389 45.490 45.100 0.001 0.000 0.729 33 G HN 0.241 nan 8.290 nan 0.000 0.517 34 L N 1.204 122.428 121.223 0.001 0.000 2.290 34 L HA 0.358 4.698 4.340 0.000 0.000 0.284 34 L C -1.437 175.435 176.870 0.002 0.000 1.078 34 L CA -2.107 52.734 54.840 0.001 0.000 0.815 34 L CB 0.844 42.903 42.059 0.001 0.000 1.162 34 L HN -0.078 nan 8.230 nan 0.000 0.435 35 P HA 0.066 nan 4.420 nan 0.000 0.259 35 P C -0.721 176.580 177.300 0.003 0.000 1.635 35 P CA 0.128 63.230 63.100 0.003 0.000 1.199 35 P CB 0.164 31.865 31.700 0.003 0.000 1.850 36 V N 3.794 123.710 119.914 0.003 0.000 2.540 36 V HA 0.398 4.518 4.120 0.000 0.000 0.302 36 V C 0.359 176.455 176.094 0.004 0.000 1.035 36 V CA -0.676 61.626 62.300 0.004 0.000 0.873 36 V CB 2.616 34.440 31.823 0.003 0.000 0.992 36 V HN 0.262 nan 8.190 nan 0.000 0.428 37 K N 2.680 123.083 120.400 0.005 0.000 2.221 37 K HA 0.470 4.791 4.320 0.000 0.000 0.258 37 K C -0.511 176.094 176.600 0.007 0.000 0.944 37 K CA -0.760 55.531 56.287 0.006 0.000 0.823 37 K CB 0.781 33.285 32.500 0.007 0.000 1.113 37 K HN 0.471 nan 8.250 nan 0.000 0.431 38 K N 2.026 122.431 120.400 0.008 0.000 3.393 38 K HA -0.205 4.115 4.320 0.000 0.000 0.272 38 K C -0.593 176.013 176.600 0.010 0.000 1.004 38 K CA 0.394 56.688 56.287 0.011 0.000 0.764 38 K CB -1.524 30.984 32.500 0.013 0.000 1.373 38 K HN 0.695 nan 8.250 nan 0.000 0.458 39 L N 0.792 122.019 121.223 0.006 0.000 2.426 39 L HA 0.165 4.505 4.340 0.000 0.000 0.271 39 L C 0.539 177.409 176.870 0.000 0.000 1.169 39 L CA 0.120 54.961 54.840 0.002 0.000 0.836 39 L CB 0.423 42.480 42.059 -0.003 0.000 1.112 39 L HN 0.242 nan 8.230 nan 0.000 0.465 40 R N 4.702 125.200 120.500 -0.004 0.000 2.637 40 R HA 0.612 4.952 4.340 0.000 0.000 0.291 40 R C -1.427 174.849 176.300 -0.039 0.000 0.963 40 R CA -0.709 55.383 56.100 -0.014 0.000 0.901 40 R CB 1.954 32.256 30.300 0.004 0.000 1.160 40 R HN 0.542 nan 8.270 nan 0.000 0.457 41 L N 1.940 123.113 121.223 -0.083 0.000 2.342 41 L HA 0.671 5.011 4.340 0.000 0.000 0.276 41 L C -0.485 176.286 176.870 -0.166 0.000 0.997 41 L CA -0.054 54.724 54.840 -0.102 0.000 0.838 41 L CB 1.462 43.461 42.059 -0.101 0.000 1.224 41 L HN 0.822 nan 8.230 nan 0.000 0.416 42 G N 3.520 112.252 108.800 -0.113 0.000 3.251 42 G HA2 0.547 4.507 3.960 0.000 0.000 0.248 42 G HA3 0.547 4.507 3.960 0.000 0.000 0.248 42 G C -1.483 173.376 174.900 -0.069 0.000 1.320 42 G CA -0.746 44.284 45.100 -0.117 0.000 0.982 42 G HN 0.430 nan 8.290 nan 0.000 0.575 43 K N 0.016 120.395 120.400 -0.035 0.000 2.203 43 K HA 0.589 4.909 4.320 0.000 0.000 0.251 43 K C -0.909 175.701 176.600 0.016 0.000 0.944 43 K CA -0.605 55.672 56.287 -0.015 0.000 0.829 43 K CB 1.984 34.478 32.500 -0.011 0.000 1.125 43 K HN 0.538 nan 8.250 nan 0.000 0.430 44 S N 1.752 117.463 115.700 0.018 0.000 2.707 44 S HA 0.503 4.973 4.470 0.000 0.000 0.312 44 S C -0.477 174.163 174.600 0.066 0.000 1.116 44 S CA -0.874 57.363 58.200 0.063 0.000 1.078 44 S CB -0.065 63.178 63.200 0.071 0.000 0.997 44 S HN 0.483 nan 8.310 nan 0.000 0.477 45 I N 3.928 124.568 120.570 0.116 0.000 2.339 45 I HA 0.380 4.550 4.170 0.000 0.000 0.290 45 I C 0.272 176.538 176.117 0.249 0.000 0.994 45 I CA -0.573 60.797 61.300 0.115 0.000 1.191 45 I CB 1.032 39.071 38.000 0.064 0.000 1.343 45 I HN 0.664 nan 8.210 nan 0.000 0.458 46 H N 7.233 126.332 119.070 0.049 0.000 2.473 46 H HA 0.734 5.290 4.556 0.000 0.000 0.327 46 H C -0.623 174.749 175.328 0.074 0.000 1.105 46 H CA -0.921 55.169 56.048 0.070 0.000 1.280 46 H CB 1.679 31.473 29.762 0.053 0.000 1.450 46 H HN 0.474 nan 8.280 nan 0.000 0.492 47 L N 0.211 121.561 121.223 0.212 0.000 2.505 47 L HA 0.548 4.888 4.340 0.000 0.000 0.259 47 L C -1.133 175.858 176.870 0.203 0.000 0.952 47 L CA -0.996 53.944 54.840 0.166 0.000 0.840 47 L CB 2.687 44.816 42.059 0.116 0.000 1.358 47 L HN 0.528 nan 8.230 nan 0.000 0.409 48 E N 1.807 122.105 120.200 0.163 0.000 2.175 48 E HA 0.646 4.997 4.350 0.000 0.000 0.278 48 E C -1.507 175.209 176.600 0.193 0.000 0.969 48 E CA -0.721 55.783 56.400 0.174 0.000 0.796 48 E CB 2.293 32.058 29.700 0.109 0.000 1.104 48 E HN 0.573 nan 8.360 nan 0.000 0.395 49 V N 3.798 123.880 119.914 0.280 0.000 2.715 49 V HA 0.305 4.425 4.120 0.000 0.000 0.310 49 V C -0.435 175.820 176.094 0.269 0.000 1.054 49 V CA -0.709 61.740 62.300 0.248 0.000 0.928 49 V CB 1.813 33.796 31.823 0.267 0.000 1.007 49 V HN 0.739 nan 8.190 nan 0.000 0.437 50 E N 2.495 122.807 120.200 0.188 0.000 2.141 50 E HA 0.719 5.069 4.350 0.000 0.000 0.259 50 E C -0.621 176.077 176.600 0.163 0.000 0.883 50 E CA -0.185 56.325 56.400 0.184 0.000 0.744 50 E CB 1.341 31.110 29.700 0.114 0.000 1.150 50 E HN 0.919 nan 8.360 nan 0.000 0.420 51 A N 3.847 126.803 122.820 0.226 0.000 2.524 51 A HA 0.383 4.704 4.320 0.000 0.000 0.303 51 A C 0.093 177.787 177.584 0.183 0.000 1.195 51 A CA -0.591 51.531 52.037 0.141 0.000 0.651 51 A CB 1.056 20.083 19.000 0.045 0.000 1.323 51 A HN 0.572 nan 8.150 nan 0.000 0.479 52 E N 0.400 120.661 120.200 0.102 0.000 2.057 52 E HA 0.079 4.429 4.350 0.000 0.000 0.191 52 E C -0.003 176.682 176.600 0.142 0.000 0.959 52 E CA 0.470 56.935 56.400 0.109 0.000 0.828 52 E CB -0.074 29.660 29.700 0.058 0.000 0.800 52 E HN 0.629 nan 8.360 nan 0.000 0.460 53 N N 0.690 119.429 118.700 0.065 0.000 2.813 53 N HA 0.206 4.946 4.740 0.000 0.000 0.320 53 N C 0.885 176.327 175.510 -0.113 0.000 1.315 53 N CA -0.430 52.663 53.050 0.071 0.000 0.871 53 N CB 1.043 39.553 38.487 0.038 0.000 1.241 53 N HN -0.098 nan 8.380 nan 0.000 0.602 54 K N 0.757 121.134 120.400 -0.038 0.000 2.155 54 K HA -0.024 4.296 4.320 0.000 0.000 0.203 54 K C 1.344 177.848 176.600 -0.159 0.000 1.052 54 K CA 0.952 57.125 56.287 -0.191 0.000 0.948 54 K CB 0.133 32.690 32.500 0.095 0.000 0.728 54 K HN 0.417 nan 8.250 nan 0.000 0.448 55 E N 1.382 121.535 120.200 -0.078 0.000 2.047 55 E HA -0.130 4.220 4.350 0.000 0.000 0.191 55 E C 1.858 178.435 176.600 -0.038 0.000 0.987 55 E CA 0.954 57.326 56.400 -0.046 0.000 0.799 55 E CB -0.032 29.647 29.700 -0.035 0.000 0.752 55 E HN 0.158 nan 8.360 nan 0.000 0.449 56 K N 0.635 120.994 120.400 -0.069 0.000 2.209 56 K HA -0.005 4.316 4.320 0.000 0.000 0.204 56 K C 2.013 178.558 176.600 -0.092 0.000 1.048 56 K CA 0.865 57.117 56.287 -0.059 0.000 0.940 56 K CB -0.090 32.384 32.500 -0.044 0.000 0.729 56 K HN 0.064 nan 8.250 nan 0.000 0.451 57 A N 0.031 122.734 122.820 -0.196 0.000 1.897 57 A HA -0.166 4.154 4.320 0.000 0.000 0.215 57 A C 2.084 179.578 177.584 -0.150 0.000 1.181 57 A CA 0.961 52.872 52.037 -0.211 0.000 0.620 57 A CB -0.672 17.972 19.000 -0.593 0.000 0.821 57 A HN 0.318 nan 8.150 nan 0.000 0.443 58 Y N 1.443 121.626 120.300 -0.195 0.000 2.181 58 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 58 Y C 2.404 178.169 175.900 -0.226 0.000 1.146 58 Y CA 2.249 60.200 58.100 -0.248 0.000 1.164 58 Y CB -0.149 38.265 38.460 -0.077 0.000 0.982 58 Y HN 0.625 nan 8.280 nan 0.000 0.515 59 E N -0.791 119.448 120.200 0.065 0.000 2.347 59 E HA -0.137 4.213 4.350 0.000 0.000 0.196 59 E C 1.795 178.356 176.600 -0.065 0.000 1.008 59 E CA 1.114 57.529 56.400 0.025 0.000 0.852 59 E CB -0.349 29.375 29.700 0.039 0.000 0.783 59 E HN 0.381 nan 8.360 nan 0.000 0.505 60 I N 1.151 121.653 120.570 -0.114 0.000 2.202 60 I HA -0.182 3.989 4.170 0.000 0.000 0.242 60 I C 2.306 178.324 176.117 -0.164 0.000 1.091 60 I CA 0.770 62.002 61.300 -0.113 0.000 1.368 60 I CB -0.633 37.312 38.000 -0.092 0.000 1.058 60 I HN 0.147 nan 8.210 nan 0.000 0.410 61 V N 1.014 120.748 119.914 -0.300 0.000 2.392 61 V HA -0.271 3.849 4.120 0.000 0.000 0.249 61 V C 2.485 178.439 176.094 -0.234 0.000 1.059 61 V CA 1.649 63.736 62.300 -0.355 0.000 1.051 61 V CB -0.702 30.687 31.823 -0.723 0.000 0.658 61 V HN 0.388 nan 8.190 nan 0.000 0.455 62 K N -0.561 119.719 120.400 -0.199 0.000 2.148 62 K HA -0.112 4.208 4.320 0.000 0.000 0.204 62 K C 2.297 178.865 176.600 -0.054 0.000 1.050 62 K CA 0.810 57.061 56.287 -0.060 0.000 0.942 62 K CB -0.070 32.433 32.500 0.005 0.000 0.724 62 K HN 0.263 nan 8.250 nan 0.000 0.446 63 K N 0.083 120.442 120.400 -0.069 0.000 2.167 63 K HA 0.013 4.333 4.320 0.000 0.000 0.203 63 K C 1.906 178.460 176.600 -0.077 0.000 1.052 63 K CA 0.826 57.079 56.287 -0.057 0.000 0.956 63 K CB 0.100 32.574 32.500 -0.044 0.000 0.735 63 K HN 0.066 nan 8.250 nan 0.000 0.451 64 A N 0.328 123.092 122.820 -0.093 0.000 2.119 64 A HA -0.116 4.205 4.320 0.000 0.000 0.217 64 A C 2.364 179.873 177.584 -0.125 0.000 1.153 64 A CA 1.045 53.027 52.037 -0.092 0.000 0.692 64 A CB -0.526 18.422 19.000 -0.087 0.000 0.799 64 A HN 0.310 nan 8.150 nan 0.000 0.458 65 C N -1.122 118.074 119.300 -0.174 0.000 2.564 65 C HA 0.043 4.504 4.460 0.000 0.000 0.281 65 C C 2.501 177.326 174.990 -0.276 0.000 1.314 65 C CA 0.883 59.722 59.018 -0.297 0.000 1.706 65 C CB -0.962 26.461 27.740 -0.529 0.000 2.109 65 C HN 0.702 nan 8.230 nan 0.000 0.502 66 E N 0.665 120.739 120.200 -0.210 0.000 2.265 66 E HA -0.171 4.179 4.350 0.000 0.000 0.196 66 E C 1.787 178.329 176.600 -0.097 0.000 0.996 66 E CA 0.916 57.233 56.400 -0.138 0.000 0.832 66 E CB -0.099 29.560 29.700 -0.069 0.000 0.756 66 E HN 0.659 nan 8.360 nan 0.000 0.491 67 E N -0.672 119.474 120.200 -0.089 0.000 2.431 67 E HA 0.024 4.374 4.350 0.000 0.000 0.200 67 E C 1.031 177.594 176.600 -0.062 0.000 0.995 67 E CA 0.115 56.478 56.400 -0.062 0.000 0.915 67 E CB 0.586 30.256 29.700 -0.050 0.000 0.930 67 E HN 0.060 nan 8.360 nan 0.000 0.496 68 L N -1.210 119.964 121.223 -0.080 0.000 2.923 68 L HA 0.164 4.504 4.340 0.000 0.000 0.161 68 L C 1.342 178.162 176.870 -0.083 0.000 1.202 68 L CA 0.516 55.315 54.840 -0.068 0.000 0.920 68 L CB -0.251 41.774 42.059 -0.057 0.000 1.773 68 L HN -0.031 nan 8.230 nan 0.000 0.532 69 L N -0.235 120.921 121.223 -0.111 0.000 2.127 69 L HA 0.137 4.477 4.340 0.000 0.000 0.203 69 L C 0.077 176.876 176.870 -0.118 0.000 1.080 69 L CA 0.285 55.066 54.840 -0.100 0.000 0.768 69 L CB 0.167 42.165 42.059 -0.102 0.000 0.924 69 L HN -0.042 nan 8.230 nan 0.000 0.444 70 V N 1.135 120.925 119.914 -0.207 0.000 2.350 70 V HA 0.091 4.211 4.120 0.000 0.000 0.276 70 V C 0.184 176.189 176.094 -0.148 0.000 1.028 70 V CA -0.722 61.454 62.300 -0.207 0.000 0.860 70 V CB 1.004 32.562 31.823 -0.441 0.000 0.990 70 V HN 0.267 nan 8.190 nan 0.000 0.453 71 N N 8.106 126.764 118.700 -0.070 0.000 2.429 71 N HA 0.057 4.797 4.740 0.000 0.000 0.271 71 N C -1.229 174.251 175.510 -0.050 0.000 1.272 71 N CA -1.087 51.932 53.050 -0.052 0.000 0.921 71 N CB 1.515 39.986 38.487 -0.027 0.000 1.128 71 N HN 0.394 nan 8.380 nan 0.000 0.481 72 P HA -0.128 nan 4.420 nan 0.000 0.223 72 P C 1.249 178.538 177.300 -0.018 0.000 1.144 72 P CA 0.783 63.865 63.100 -0.030 0.000 0.783 72 P CB 0.381 32.064 31.700 -0.028 0.000 0.771 73 V N 0.366 120.259 119.914 -0.034 0.000 2.283 73 V HA -0.107 4.013 4.120 0.000 0.000 0.239 73 V C 2.718 178.775 176.094 -0.062 0.000 1.035 73 V CA 1.984 64.258 62.300 -0.043 0.000 1.018 73 V CB -1.200 30.592 31.823 -0.052 0.000 0.658 73 V HN 0.034 nan 8.190 nan 0.000 0.459 74 V N -2.477 117.377 119.914 -0.100 0.000 3.565 74 V HA 0.314 4.434 4.120 0.000 0.000 0.260 74 V C 0.724 176.752 176.094 -0.109 0.000 1.231 74 V CA 0.172 62.365 62.300 -0.179 0.000 1.100 74 V CB -0.251 31.342 31.823 -0.382 0.000 0.807 74 V HN 0.509 nan 8.190 nan 0.000 0.454 75 E N 0.971 121.167 120.200 -0.007 0.000 2.214 75 E HA 0.596 4.947 4.350 0.000 0.000 0.274 75 E C -0.751 175.914 176.600 0.109 0.000 0.977 75 E CA -0.386 56.077 56.400 0.104 0.000 0.827 75 E CB 2.275 32.045 29.700 0.116 0.000 1.130 75 E HN 0.500 nan 8.360 nan 0.000 0.394 76 E N 1.272 121.571 120.200 0.165 0.000 2.299 76 E HA 0.420 4.770 4.350 0.000 0.000 0.265 76 E C -1.657 175.126 176.600 0.305 0.000 0.911 76 E CA -0.775 55.752 56.400 0.212 0.000 0.789 76 E CB 1.336 31.120 29.700 0.140 0.000 1.246 76 E HN 0.403 nan 8.360 nan 0.000 0.427 77 Y N -0.712 119.605 120.300 0.028 0.000 2.624 77 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 77 Y C -1.574 174.338 175.900 0.020 0.000 1.155 77 Y CA -1.267 56.846 58.100 0.020 0.000 1.046 77 Y CB 1.322 39.784 38.460 0.004 0.000 1.316 77 Y HN 0.432 nan 8.280 nan 0.000 0.457 78 E N 1.822 121.969 120.200 -0.088 0.000 2.291 78 E HA 0.519 4.869 4.350 0.000 0.000 0.276 78 E C -2.103 174.470 176.600 -0.044 0.000 0.896 78 E CA -0.779 55.523 56.400 -0.163 0.000 0.774 78 E CB 3.122 32.783 29.700 -0.064 0.000 1.227 78 E HN 0.764 nan 8.360 nan 0.000 0.413 79 V N 4.759 124.631 119.914 -0.071 0.000 2.612 79 V HA 0.692 4.812 4.120 0.000 0.000 0.301 79 V C -0.798 175.358 176.094 0.104 0.000 1.046 79 V CA -0.311 61.993 62.300 0.007 0.000 0.946 79 V CB 1.359 33.102 31.823 -0.134 0.000 1.003 79 V HN 0.707 nan 8.190 nan 0.000 0.459 80 R N 3.895 124.488 120.500 0.154 0.000 2.795 80 R HA 0.654 4.994 4.340 0.000 0.000 0.275 80 R C -0.814 175.587 176.300 0.167 0.000 0.981 80 R CA -0.875 55.318 56.100 0.156 0.000 0.917 80 R CB 2.133 32.481 30.300 0.081 0.000 1.202 80 R HN 0.654 nan 8.270 nan 0.000 0.469 81 E N 1.267 121.517 120.200 0.084 0.000 2.351 81 E HA 0.372 4.722 4.350 0.000 0.000 0.255 81 E C -0.286 176.239 176.600 -0.124 0.000 1.188 81 E CA -0.549 55.781 56.400 -0.116 0.000 0.940 81 E CB 0.925 30.555 29.700 -0.118 0.000 1.094 81 E HN 0.311 nan 8.360 nan 0.000 0.474 82 L N 0.000 121.104 121.223 -0.198 0.000 2.949 82 L HA 0.000 4.340 4.340 0.000 0.000 0.249 82 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 82 L CB 0.000 41.957 42.059 -0.171 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502