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 1i5l_1_D DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PAP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.297 177.300 -0.004 0.000 0.000 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.000 3 P HA 0.008 nan 4.420 nan 0.000 0.264 3 P C -0.468 176.826 177.300 -0.010 0.000 1.139 3 P CA 0.493 63.589 63.100 -0.006 0.000 0.754 3 P CB 0.382 32.077 31.700 -0.007 0.000 0.737 4 R N 3.222 123.715 120.500 -0.012 0.000 2.854 4 R HA 0.496 4.836 4.340 0.001 0.000 0.271 4 R C -2.415 173.868 176.300 -0.029 0.000 0.996 4 R CA -2.194 53.896 56.100 -0.017 0.000 0.961 4 R CB 0.267 30.559 30.300 -0.014 0.000 1.182 4 R HN 0.073 nan 8.270 nan 0.000 0.479 5 P HA -0.208 nan 4.420 nan 0.000 0.213 5 P C 1.320 178.563 177.300 -0.095 0.000 1.176 5 P CA 1.400 64.467 63.100 -0.054 0.000 0.919 5 P CB 0.051 31.724 31.700 -0.045 0.000 0.791 6 L N -1.044 120.113 121.223 -0.110 0.000 2.081 6 L HA -0.250 4.090 4.340 0.001 0.000 0.212 6 L C 2.032 178.813 176.870 -0.149 0.000 1.080 6 L CA 1.694 56.418 54.840 -0.193 0.000 0.754 6 L CB -1.148 40.841 42.059 -0.116 0.000 0.893 6 L HN 0.011 nan 8.230 nan 0.000 0.433 7 D N -0.207 120.160 120.400 -0.055 0.000 2.106 7 D HA -0.179 4.461 4.640 0.001 0.000 0.191 7 D C 2.256 178.545 176.300 -0.019 0.000 0.997 7 D CA 1.224 55.217 54.000 -0.011 0.000 0.834 7 D CB -0.335 40.463 40.800 -0.003 0.000 0.956 7 D HN 0.042 nan 8.370 nan 0.000 0.448 8 V N 0.690 120.581 119.914 -0.039 0.000 2.469 8 V HA -0.205 3.915 4.120 0.001 0.000 0.251 8 V C 2.495 178.564 176.094 -0.041 0.000 1.064 8 V CA 1.022 63.305 62.300 -0.030 0.000 1.066 8 V CB -0.403 31.401 31.823 -0.030 0.000 0.667 8 V HN 0.266 nan 8.190 nan 0.000 0.461 9 L N 0.226 121.379 121.223 -0.117 0.000 1.994 9 L HA -0.222 4.118 4.340 0.001 0.000 0.208 9 L C 2.644 179.510 176.870 -0.008 0.000 1.071 9 L CA 2.156 56.898 54.840 -0.164 0.000 0.745 9 L CB -0.788 40.959 42.059 -0.520 0.000 0.892 9 L HN 0.485 nan 8.230 nan 0.000 0.431 10 N N 1.084 119.825 118.700 0.068 0.000 2.061 10 N HA -0.254 4.487 4.740 0.001 0.000 0.193 10 N C 1.759 177.350 175.510 0.136 0.000 1.030 10 N CA 1.632 54.847 53.050 0.275 0.000 0.856 10 N CB -0.080 38.558 38.487 0.252 0.000 1.023 10 N HN 0.249 nan 8.380 nan 0.000 0.424 11 R N -0.239 120.305 120.500 0.072 0.000 2.377 11 R HA 0.061 4.401 4.340 0.001 0.000 0.207 11 R C 0.840 177.168 176.300 0.046 0.000 1.075 11 R CA 0.539 56.667 56.100 0.048 0.000 1.035 11 R CB 0.094 30.410 30.300 0.027 0.000 0.857 11 R HN 0.142 nan 8.270 nan 0.000 0.475 12 S N -0.281 115.456 115.700 0.062 0.000 2.730 12 S HA 0.230 4.701 4.470 0.001 0.000 0.244 12 S C 0.089 174.730 174.600 0.069 0.000 1.022 12 S CA -0.485 57.748 58.200 0.055 0.000 1.014 12 S CB 0.559 63.785 63.200 0.044 0.000 0.963 12 S HN 0.118 nan 8.310 nan 0.000 0.540 13 L N 2.220 123.495 121.223 0.087 0.000 2.456 13 L HA 0.187 4.527 4.340 0.001 0.000 0.272 13 L C 0.957 177.854 176.870 0.045 0.000 1.189 13 L CA 0.373 55.259 54.840 0.076 0.000 0.846 13 L CB 0.293 42.392 42.059 0.066 0.000 1.111 13 L HN 0.283 nan 8.230 nan 0.000 0.475 14 K N -0.869 119.553 120.400 0.036 0.000 3.578 14 K HA -0.183 4.137 4.320 0.001 0.000 0.270 14 K C 0.388 177.004 176.600 0.027 0.000 1.003 14 K CA 1.154 57.456 56.287 0.025 0.000 1.128 14 K CB -1.175 31.336 32.500 0.019 0.000 1.341 14 K HN 0.791 nan 8.250 nan 0.000 0.499 15 S N 1.272 116.992 115.700 0.033 0.000 2.693 15 S HA 0.544 5.014 4.470 0.001 0.000 0.276 15 S C -2.514 172.108 174.600 0.036 0.000 1.192 15 S CA -1.213 57.006 58.200 0.032 0.000 0.994 15 S CB 1.559 64.778 63.200 0.031 0.000 1.012 15 S HN 0.004 nan 8.310 nan 0.000 0.550 16 P HA 0.404 nan 4.420 nan 0.000 0.285 16 P C -0.649 176.680 177.300 0.048 0.000 1.259 16 P CA -0.407 62.718 63.100 0.041 0.000 0.794 16 P CB 1.181 32.903 31.700 0.037 0.000 0.940 17 V N 1.300 121.247 119.914 0.056 0.000 3.078 17 V HA 0.641 4.761 4.120 0.001 0.000 0.311 17 V C -0.716 175.426 176.094 0.080 0.000 1.138 17 V CA -1.191 61.149 62.300 0.067 0.000 1.007 17 V CB 2.186 34.046 31.823 0.062 0.000 1.045 17 V HN 0.311 nan 8.190 nan 0.000 0.432 18 I N 2.331 122.960 120.570 0.098 0.000 2.378 18 I HA 0.583 4.753 4.170 0.001 0.000 0.291 18 I C -0.758 175.408 176.117 0.082 0.000 0.992 18 I CA -0.981 60.380 61.300 0.102 0.000 1.154 18 I CB 1.986 40.059 38.000 0.122 0.000 1.315 18 I HN 0.440 nan 8.210 nan 0.000 0.448 19 V N 6.209 126.150 119.914 0.045 0.000 2.347 19 V HA 0.410 4.530 4.120 0.001 0.000 0.280 19 V C 0.170 176.169 176.094 -0.159 0.000 1.021 19 V CA -0.659 61.617 62.300 -0.040 0.000 0.847 19 V CB 1.476 33.297 31.823 -0.003 0.000 0.990 19 V HN 0.642 nan 8.190 nan 0.000 0.444 20 R N 4.316 124.511 120.500 -0.509 0.000 2.500 20 R HA 0.748 5.089 4.340 0.001 0.000 0.275 20 R C -0.991 175.128 176.300 -0.301 0.000 1.051 20 R CA -0.115 55.626 56.100 -0.599 0.000 1.088 20 R CB 0.744 30.192 30.300 -1.420 0.000 1.063 20 R HN 0.704 nan 8.270 nan 0.000 0.511 21 L N 1.905 123.027 121.223 -0.168 0.000 2.359 21 L HA 0.505 4.845 4.340 0.001 0.000 0.256 21 L C -0.348 176.491 176.870 -0.052 0.000 1.026 21 L CA -1.329 53.469 54.840 -0.069 0.000 0.828 21 L CB 2.207 44.278 42.059 0.019 0.000 1.406 21 L HN 0.574 nan 8.230 nan 0.000 0.413 22 K N 0.242 120.629 120.400 -0.023 0.000 2.382 22 K HA 0.386 4.706 4.320 0.001 0.000 0.275 22 K C 0.744 177.341 176.600 -0.006 0.000 1.009 22 K CA 0.852 57.133 56.287 -0.010 0.000 0.970 22 K CB 0.641 33.140 32.500 -0.001 0.000 0.934 22 K HN 0.863 nan 8.250 nan 0.000 0.479 23 G N 0.903 109.700 108.800 -0.005 0.000 2.956 23 G HA2 -0.257 3.704 3.960 0.001 0.000 0.210 23 G HA3 -0.257 3.704 3.960 0.001 0.000 0.210 23 G C 0.757 175.650 174.900 -0.011 0.000 1.316 23 G CA 0.284 45.381 45.100 -0.005 0.000 0.819 23 G HN 1.112 nan 8.290 nan 0.000 0.544 24 G N -0.522 108.266 108.800 -0.021 0.000 2.977 24 G HA2 0.178 4.138 3.960 0.001 0.000 0.211 24 G HA3 0.178 4.138 3.960 0.001 0.000 0.211 24 G C 0.403 175.275 174.900 -0.047 0.000 0.994 24 G CA 0.719 45.801 45.100 -0.029 0.000 0.795 24 G HN 1.526 nan 8.290 nan 0.000 0.518 25 R N 1.869 122.340 120.500 -0.049 0.000 2.489 25 R HA 0.448 4.788 4.340 0.001 0.000 0.287 25 R C -0.541 175.705 176.300 -0.089 0.000 1.053 25 R CA 0.281 56.329 56.100 -0.087 0.000 1.036 25 R CB 0.911 31.158 30.300 -0.089 0.000 0.966 25 R HN 0.434 nan 8.270 nan 0.000 0.432 26 E N 1.636 121.749 120.200 -0.145 0.000 2.285 26 E HA 0.574 4.924 4.350 0.001 0.000 0.254 26 E C -1.127 175.367 176.600 -0.177 0.000 1.011 26 E CA -0.789 55.554 56.400 -0.095 0.000 0.873 26 E CB 1.179 30.834 29.700 -0.075 0.000 1.229 26 E HN 0.483 nan 8.360 nan 0.000 0.422 27 F N -0.158 119.758 119.950 -0.056 0.000 2.608 27 F HA 0.440 4.968 4.527 0.000 0.000 0.309 27 F C -0.566 175.223 175.800 -0.020 0.000 1.103 27 F CA -0.693 57.287 58.000 -0.033 0.000 0.954 27 F CB 2.012 40.992 39.000 -0.033 0.000 1.267 27 F HN 0.117 nan 8.300 nan 0.000 0.444 28 R N 1.589 122.210 120.500 0.201 0.000 2.532 28 R HA 0.820 5.161 4.340 0.001 0.000 0.297 28 R C -0.493 175.884 176.300 0.128 0.000 0.984 28 R CA -0.952 55.223 56.100 0.124 0.000 0.884 28 R CB 2.189 32.529 30.300 0.068 0.000 1.182 28 R HN 0.891 nan 8.270 nan 0.000 0.442 29 G N 0.296 109.154 108.800 0.096 0.000 2.427 29 G HA2 0.180 4.141 3.960 0.001 0.000 0.306 29 G HA3 0.180 4.141 3.960 0.001 0.000 0.306 29 G C -1.380 173.552 174.900 0.053 0.000 1.280 29 G CA -0.520 44.625 45.100 0.075 0.000 0.837 29 G HN 0.312 nan 8.290 nan 0.000 0.482 30 T N 1.160 115.739 114.554 0.041 0.000 2.749 30 T HA 0.421 4.772 4.350 0.001 0.000 0.287 30 T C -0.109 174.610 174.700 0.031 0.000 0.970 30 T CA -0.216 61.904 62.100 0.034 0.000 0.980 30 T CB 1.226 70.110 68.868 0.028 0.000 0.924 30 T HN 0.562 nan 8.240 nan 0.000 0.456 31 L N 4.075 125.322 121.223 0.039 0.000 2.565 31 L HA 0.212 4.553 4.340 0.001 0.000 0.275 31 L C 0.887 177.784 176.870 0.045 0.000 1.137 31 L CA 0.371 55.239 54.840 0.048 0.000 0.915 31 L CB 0.038 42.141 42.059 0.072 0.000 1.232 31 L HN 0.639 nan 8.230 nan 0.000 0.473 32 D N 2.555 122.972 120.400 0.027 0.000 2.201 32 D HA 0.222 4.863 4.640 0.001 0.000 0.209 32 D C 0.686 176.982 176.300 -0.006 0.000 0.961 32 D CA 1.176 55.181 54.000 0.008 0.000 0.861 32 D CB 0.460 41.257 40.800 -0.005 0.000 0.997 32 D HN 0.647 nan 8.370 nan 0.000 0.486 33 G N -2.102 106.702 108.800 0.006 0.000 2.749 33 G HA2 0.540 4.501 3.960 0.001 0.000 0.300 33 G HA3 0.540 4.501 3.960 0.001 0.000 0.300 33 G C -1.850 173.095 174.900 0.075 0.000 1.352 33 G CA -0.326 44.745 45.100 -0.049 0.000 0.789 33 G HN 0.220 nan 8.290 nan 0.000 0.509 34 Y N -1.056 119.234 120.300 -0.017 0.000 2.661 34 Y HA 0.580 5.130 4.550 0.001 0.000 0.339 34 Y C -1.707 174.183 175.900 -0.017 0.000 1.186 34 Y CA -1.500 56.591 58.100 -0.016 0.000 1.137 34 Y CB 0.383 38.836 38.460 -0.012 0.000 1.354 34 Y HN 0.848 nan 8.280 nan 0.000 0.469 35 D N 1.743 122.315 120.400 0.286 0.000 2.654 35 D HA 0.433 5.073 4.640 0.001 0.000 0.255 35 D C 0.861 177.266 176.300 0.174 0.000 1.101 35 D CA -0.362 53.739 54.000 0.167 0.000 1.116 35 D CB 0.771 41.610 40.800 0.066 0.000 1.348 35 D HN 0.619 nan 8.370 nan 0.000 0.609 36 I N -2.540 118.038 120.570 0.014 0.000 2.614 36 I HA -0.069 4.101 4.170 0.001 0.000 0.258 36 I C 1.301 177.343 176.117 -0.125 0.000 1.189 36 I CA 1.160 62.410 61.300 -0.083 0.000 1.462 36 I CB -1.067 36.819 38.000 -0.188 0.000 1.092 36 I HN 0.312 nan 8.210 nan 0.000 0.442 37 H N 0.935 120.031 119.070 0.043 0.000 2.536 37 H HA 0.265 4.821 4.556 0.001 0.000 0.276 37 H C 1.326 176.664 175.328 0.016 0.000 1.019 37 H CA 0.578 56.640 56.048 0.023 0.000 1.159 37 H CB -0.054 29.718 29.762 0.018 0.000 1.373 37 H HN 0.435 nan 8.280 nan 0.000 0.584 38 M N -0.102 119.559 119.600 0.101 0.000 2.939 38 M HA -0.241 4.239 4.480 0.001 0.000 0.202 38 M C -0.783 175.552 176.300 0.058 0.000 0.592 38 M CA 0.130 55.461 55.300 0.050 0.000 0.749 38 M CB -0.736 31.877 32.600 0.022 0.000 2.692 38 M HN 0.124 nan 8.290 nan 0.000 0.382 39 N N 1.359 120.111 118.700 0.087 0.000 2.344 39 N HA 0.480 5.221 4.740 0.001 0.000 0.236 39 N C -0.419 175.126 175.510 0.058 0.000 1.279 39 N CA 0.553 53.636 53.050 0.055 0.000 0.882 39 N CB 0.454 38.977 38.487 0.059 0.000 1.110 39 N HN 0.457 nan 8.380 nan 0.000 0.436 40 L N 0.050 121.281 121.223 0.013 0.000 2.350 40 L HA 0.608 4.949 4.340 0.001 0.000 0.260 40 L C -0.698 176.159 176.870 -0.022 0.000 1.015 40 L CA -1.065 53.784 54.840 0.016 0.000 0.821 40 L CB 2.107 44.154 42.059 -0.021 0.000 1.370 40 L HN 0.048 nan 8.230 nan 0.000 0.416 41 V N 2.789 122.698 119.914 -0.008 0.000 2.482 41 V HA 0.489 4.609 4.120 0.001 0.000 0.295 41 V C -0.481 175.594 176.094 -0.032 0.000 1.026 41 V CA -0.303 61.977 62.300 -0.032 0.000 0.856 41 V CB 1.998 33.810 31.823 -0.018 0.000 1.001 41 V HN 0.459 nan 8.190 nan 0.000 0.424 42 L N 5.557 126.743 121.223 -0.061 0.000 2.346 42 L HA 0.654 4.995 4.340 0.001 0.000 0.274 42 L C -0.762 176.099 176.870 -0.016 0.000 1.007 42 L CA -0.563 54.254 54.840 -0.038 0.000 0.818 42 L CB 2.161 44.179 42.059 -0.069 0.000 1.284 42 L HN 0.386 nan 8.230 nan 0.000 0.424 43 L N 1.836 123.063 121.223 0.007 0.000 2.334 43 L HA 0.396 4.737 4.340 0.001 0.000 0.276 43 L C -0.665 176.224 176.870 0.031 0.000 1.014 43 L CA -0.686 54.163 54.840 0.015 0.000 0.815 43 L CB 1.608 43.674 42.059 0.011 0.000 1.268 43 L HN 0.641 nan 8.230 nan 0.000 0.428 44 D N 1.677 122.098 120.400 0.034 0.000 2.904 44 D HA -0.125 4.516 4.640 0.001 0.000 0.231 44 D C -0.317 176.020 176.300 0.062 0.000 1.185 44 D CA 1.064 55.089 54.000 0.042 0.000 0.783 44 D CB -0.438 40.381 40.800 0.032 0.000 0.961 44 D HN 0.656 nan 8.370 nan 0.000 0.409 45 A N 0.995 123.871 122.820 0.093 0.000 2.313 45 A HA 0.788 5.109 4.320 0.001 0.000 0.323 45 A C -0.050 177.625 177.584 0.152 0.000 1.133 45 A CA -0.734 51.392 52.037 0.149 0.000 0.847 45 A CB 1.455 20.593 19.000 0.230 0.000 1.308 45 A HN 0.173 nan 8.150 nan 0.000 0.475 46 E N 0.266 120.545 120.200 0.132 0.000 2.248 46 E HA 0.388 4.739 4.350 0.001 0.000 0.267 46 E C -1.205 175.276 176.600 -0.197 0.000 0.877 46 E CA -0.580 55.822 56.400 0.003 0.000 0.759 46 E CB 2.361 32.050 29.700 -0.018 0.000 1.182 46 E HN 0.678 nan 8.360 nan 0.000 0.418 47 E N 3.245 123.215 120.200 -0.383 0.000 2.229 47 E HA 0.273 4.623 4.350 0.001 0.000 0.283 47 E C -0.921 175.444 176.600 -0.391 0.000 1.030 47 E CA -0.338 55.602 56.400 -0.768 0.000 0.836 47 E CB 0.711 30.020 29.700 -0.651 0.000 1.068 47 E HN 0.411 nan 8.360 nan 0.000 0.401 48 I N 4.266 124.623 120.570 -0.356 0.000 2.389 48 I HA 0.137 4.307 4.170 0.001 0.000 0.288 48 I C -0.483 175.544 176.117 -0.150 0.000 0.999 48 I CA -0.789 60.398 61.300 -0.187 0.000 1.129 48 I CB 1.768 39.694 38.000 -0.125 0.000 1.288 48 I HN 0.443 nan 8.210 nan 0.000 0.444 49 Q N 6.964 126.699 119.800 -0.109 0.000 2.456 49 Q HA 0.162 4.502 4.340 0.001 0.000 0.234 49 Q C 0.048 176.017 176.000 -0.052 0.000 1.061 49 Q CA -0.275 55.481 55.803 -0.079 0.000 0.896 49 Q CB 0.262 28.959 28.738 -0.068 0.000 1.233 49 Q HN 0.617 nan 8.270 nan 0.000 0.506 50 N N 2.395 121.068 118.700 -0.044 0.000 2.718 50 N HA -0.326 4.414 4.740 0.001 0.000 0.268 50 N C 0.442 175.939 175.510 -0.022 0.000 0.965 50 N CA 1.284 54.319 53.050 -0.026 0.000 0.817 50 N CB -1.292 37.185 38.487 -0.018 0.000 0.914 50 N HN 0.831 nan 8.380 nan 0.000 0.558 51 G N 0.046 108.831 108.800 -0.025 0.000 2.475 51 G HA2 -0.233 3.727 3.960 0.001 0.000 0.198 51 G HA3 -0.233 3.727 3.960 0.001 0.000 0.198 51 G C -0.234 174.650 174.900 -0.026 0.000 2.226 51 G CA 0.343 45.432 45.100 -0.019 0.000 1.626 51 G HN 0.894 nan 8.290 nan 0.000 0.534 52 E N 1.168 121.350 120.200 -0.030 0.000 2.376 52 E HA 0.603 4.953 4.350 0.001 0.000 0.254 52 E C -0.018 176.553 176.600 -0.049 0.000 1.213 52 E CA -0.632 55.748 56.400 -0.033 0.000 0.945 52 E CB 1.048 30.731 29.700 -0.028 0.000 1.057 52 E HN 0.613 nan 8.360 nan 0.000 0.479 53 V N 2.149 122.035 119.914 -0.046 0.000 2.383 53 V HA 0.070 4.191 4.120 0.001 0.000 0.275 53 V C 0.752 176.808 176.094 -0.064 0.000 1.036 53 V CA -0.482 61.782 62.300 -0.060 0.000 0.889 53 V CB 1.243 33.041 31.823 -0.043 0.000 0.985 53 V HN 0.720 nan 8.190 nan 0.000 0.459 54 V N 5.027 124.886 119.914 -0.091 0.000 2.500 54 V HA 0.208 4.328 4.120 0.001 0.000 0.243 54 V C 0.836 176.891 176.094 -0.064 0.000 1.039 54 V CA 1.116 63.368 62.300 -0.080 0.000 1.053 54 V CB -0.198 31.563 31.823 -0.103 0.000 0.695 54 V HN 0.858 nan 8.190 nan 0.000 0.463 55 R N -1.033 119.420 120.500 -0.078 0.000 2.710 55 R HA 0.549 4.890 4.340 0.001 0.000 0.270 55 R C -1.207 175.079 176.300 -0.024 0.000 1.021 55 R CA -0.697 55.379 56.100 -0.040 0.000 0.889 55 R CB 2.216 32.501 30.300 -0.024 0.000 1.243 55 R HN 0.045 nan 8.270 nan 0.000 0.464 56 K N 1.429 121.833 120.400 0.007 0.000 2.270 56 K HA 0.574 4.895 4.320 0.001 0.000 0.255 56 K C -0.977 175.652 176.600 0.048 0.000 0.936 56 K CA -0.814 55.489 56.287 0.028 0.000 0.809 56 K CB 2.294 34.805 32.500 0.018 0.000 1.131 56 K HN 0.410 nan 8.250 nan 0.000 0.427 57 V N -0.985 118.974 119.914 0.075 0.000 2.789 57 V HA 0.490 4.610 4.120 0.001 0.000 0.311 57 V C 0.919 177.047 176.094 0.055 0.000 1.073 57 V CA -0.751 61.592 62.300 0.071 0.000 0.921 57 V CB 1.491 33.376 31.823 0.104 0.000 1.009 57 V HN 0.870 nan 8.190 nan 0.000 0.426 58 G N 2.516 111.339 108.800 0.037 0.000 2.440 58 G HA2 0.172 4.132 3.960 0.001 0.000 0.218 58 G HA3 0.172 4.132 3.960 0.001 0.000 0.218 58 G C 0.560 175.475 174.900 0.025 0.000 1.154 58 G CA 1.190 46.306 45.100 0.027 0.000 0.767 58 G HN 1.518 nan 8.290 nan 0.000 0.552 59 S N -2.594 113.119 115.700 0.022 0.000 2.588 59 S HA 0.618 5.088 4.470 0.001 0.000 0.269 59 S C -1.520 173.077 174.600 -0.005 0.000 1.157 59 S CA -0.423 57.781 58.200 0.006 0.000 0.824 59 S CB 2.334 65.532 63.200 -0.003 0.000 1.126 59 S HN 0.991 nan 8.310 nan 0.000 0.464 60 V N 0.602 120.489 119.914 -0.046 0.000 2.891 60 V HA 0.705 4.826 4.120 0.001 0.000 0.304 60 V C -1.811 174.207 176.094 -0.126 0.000 1.171 60 V CA -0.522 61.721 62.300 -0.095 0.000 0.943 60 V CB 1.928 33.643 31.823 -0.181 0.000 1.037 60 V HN 1.019 nan 8.190 nan 0.000 0.427 61 V N 8.050 127.901 119.914 -0.105 0.000 2.311 61 V HA 0.497 4.617 4.120 0.001 0.000 0.275 61 V C 0.164 176.190 176.094 -0.113 0.000 1.022 61 V CA -0.282 61.965 62.300 -0.088 0.000 0.830 61 V CB 1.080 32.875 31.823 -0.047 0.000 1.012 61 V HN 0.704 nan 8.190 nan 0.000 0.452 62 I N 5.327 125.809 120.570 -0.146 0.000 2.342 62 I HA 0.403 4.574 4.170 0.001 0.000 0.291 62 I C 0.731 176.804 176.117 -0.072 0.000 1.010 62 I CA -0.583 60.626 61.300 -0.150 0.000 1.308 62 I CB 0.881 38.744 38.000 -0.229 0.000 1.400 62 I HN 0.398 nan 8.210 nan 0.000 0.488 63 R N 4.112 124.582 120.500 -0.050 0.000 2.489 63 R HA 0.071 4.411 4.340 0.001 0.000 0.287 63 R C 1.184 177.475 176.300 -0.016 0.000 1.053 63 R CA 0.142 56.228 56.100 -0.023 0.000 1.036 63 R CB 0.911 31.200 30.300 -0.019 0.000 0.966 63 R HN 0.923 nan 8.270 nan 0.000 0.432 64 G N 2.232 111.035 108.800 0.006 0.000 2.418 64 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 64 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 64 G C 1.045 175.948 174.900 0.006 0.000 1.158 64 G CA 0.471 45.580 45.100 0.015 0.000 0.771 64 G HN 0.579 nan 8.290 nan 0.000 0.545 65 D N -0.139 120.260 120.400 -0.001 0.000 2.315 65 D HA -0.067 4.573 4.640 0.001 0.000 0.211 65 D C 2.232 178.529 176.300 -0.005 0.000 0.977 65 D CA 1.163 55.158 54.000 -0.007 0.000 0.894 65 D CB -0.080 40.708 40.800 -0.019 0.000 0.910 65 D HN 0.277 nan 8.370 nan 0.000 0.490 66 T N -0.967 113.582 114.554 -0.008 0.000 3.037 66 T HA 0.110 4.461 4.350 0.001 0.000 0.252 66 T C 0.728 175.419 174.700 -0.014 0.000 1.073 66 T CA -0.181 61.914 62.100 -0.008 0.000 1.091 66 T CB 0.699 69.563 68.868 -0.007 0.000 0.935 66 T HN -0.140 nan 8.240 nan 0.000 0.488 67 V N 2.059 121.962 119.914 -0.019 0.000 2.811 67 V HA 0.134 4.254 4.120 0.001 0.000 0.302 67 V C 1.278 177.361 176.094 -0.018 0.000 1.063 67 V CA 0.115 62.395 62.300 -0.033 0.000 1.088 67 V CB 1.578 33.385 31.823 -0.028 0.000 0.982 67 V HN 0.083 nan 8.190 nan 0.000 0.485 68 V N 3.484 123.368 119.914 -0.050 0.000 3.048 68 V HA 0.319 4.440 4.120 0.001 0.000 0.241 68 V C 0.082 176.271 176.094 0.159 0.000 1.129 68 V CA 0.854 63.168 62.300 0.023 0.000 1.128 68 V CB 0.260 32.078 31.823 -0.009 0.000 0.849 68 V HN 0.877 nan 8.190 nan 0.000 0.475 69 F N -2.450 117.507 119.950 0.011 0.000 2.799 69 F HA 0.750 5.278 4.527 0.000 0.000 0.316 69 F C -1.782 174.022 175.800 0.007 0.000 1.155 69 F CA -1.530 56.473 58.000 0.004 0.000 0.916 69 F CB 1.072 40.075 39.000 0.004 0.000 1.294 69 F HN -0.338 nan 8.300 nan 0.000 0.447 70 V N 1.763 121.931 119.914 0.423 0.000 2.638 70 V HA 0.770 4.890 4.120 0.001 0.000 0.306 70 V C -0.940 175.318 176.094 0.274 0.000 1.052 70 V CA -0.452 62.007 62.300 0.265 0.000 0.885 70 V CB 1.520 33.403 31.823 0.099 0.000 0.999 70 V HN 1.033 nan 8.190 nan 0.000 0.424 71 S N 5.286 121.139 115.700 0.254 0.000 2.571 71 S HA 0.695 5.166 4.470 0.001 0.000 0.284 71 S C -2.980 171.681 174.600 0.102 0.000 1.128 71 S CA -1.416 56.875 58.200 0.152 0.000 0.970 71 S CB 2.346 65.643 63.200 0.162 0.000 1.039 71 S HN 0.503 nan 8.310 nan 0.000 0.485 72 P HA 0.227 nan 4.420 nan 0.000 0.267 72 P C -0.104 177.226 177.300 0.050 0.000 1.205 72 P CA 0.041 63.170 63.100 0.048 0.000 0.765 72 P CB 0.707 32.425 31.700 0.031 0.000 0.828 73 A N 6.039 128.890 122.820 0.051 0.000 3.656 73 A HA 0.322 4.643 4.320 0.001 0.000 0.151 73 A C -1.198 176.407 177.584 0.035 0.000 1.657 73 A CA 0.045 52.111 52.037 0.048 0.000 1.148 73 A CB -2.344 16.686 19.000 0.050 0.000 1.569 73 A HN 0.469 nan 8.150 nan 0.000 0.709 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.114 63.100 0.023 0.000 0.800 74 P CB 0.000 31.712 31.700 0.021 0.000 0.726