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 1i4k_1_B DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA 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 0.000 177.303 177.300 0.004 0.000 0.000 2 P CA 0.000 63.102 63.100 0.003 0.000 0.000 2 P CB 0.000 31.702 31.700 0.004 0.000 0.000 3 P HA 0.139 nan 4.420 nan 0.000 0.264 3 P C -0.464 176.838 177.300 0.003 0.000 1.179 3 P CA -0.007 63.095 63.100 0.002 0.000 0.763 3 P CB 0.654 32.353 31.700 -0.001 0.000 0.806 4 R N 4.036 124.539 120.500 0.005 0.000 2.255 4 R HA 0.199 4.539 4.340 0.001 0.000 0.326 4 R C -1.698 174.601 176.300 -0.003 0.000 0.986 4 R CA -1.634 54.470 56.100 0.007 0.000 0.847 4 R CB 0.884 31.194 30.300 0.017 0.000 1.111 4 R HN 0.355 nan 8.270 nan 0.000 0.452 5 P HA -0.244 nan 4.420 nan 0.000 0.217 5 P C 1.077 178.342 177.300 -0.059 0.000 1.162 5 P CA 1.188 64.271 63.100 -0.027 0.000 0.901 5 P CB 0.221 31.911 31.700 -0.017 0.000 0.793 6 L N -0.761 120.435 121.223 -0.045 0.000 2.127 6 L HA -0.180 4.160 4.340 0.001 0.000 0.211 6 L C 1.693 178.528 176.870 -0.058 0.000 1.089 6 L CA 1.895 56.685 54.840 -0.084 0.000 0.757 6 L CB -1.535 40.559 42.059 0.057 0.000 0.899 6 L HN -0.024 nan 8.230 nan 0.000 0.434 7 D N -1.390 119.010 120.400 -0.001 0.000 2.183 7 D HA -0.083 4.557 4.640 0.001 0.000 0.203 7 D C 2.372 178.668 176.300 -0.006 0.000 0.969 7 D CA 0.766 54.780 54.000 0.024 0.000 0.842 7 D CB -0.063 40.753 40.800 0.026 0.000 0.957 7 D HN 0.117 nan 8.370 nan 0.000 0.484 8 V N 0.801 120.696 119.914 -0.032 0.000 2.427 8 V HA -0.158 3.963 4.120 0.001 0.000 0.248 8 V C 2.307 178.362 176.094 -0.065 0.000 1.051 8 V CA 0.819 63.097 62.300 -0.035 0.000 1.048 8 V CB -0.277 31.525 31.823 -0.035 0.000 0.666 8 V HN 0.144 nan 8.190 nan 0.000 0.456 9 L N 0.717 121.855 121.223 -0.142 0.000 2.093 9 L HA -0.111 4.229 4.340 0.001 0.000 0.208 9 L C 2.249 179.008 176.870 -0.186 0.000 1.085 9 L CA 1.766 56.451 54.840 -0.259 0.000 0.755 9 L CB -1.017 40.706 42.059 -0.560 0.000 0.904 9 L HN 0.339 nan 8.230 nan 0.000 0.435 10 N N 0.179 118.842 118.700 -0.062 0.000 2.188 10 N HA -0.187 4.554 4.740 0.001 0.000 0.184 10 N C 1.786 177.347 175.510 0.086 0.000 1.018 10 N CA 0.950 54.093 53.050 0.155 0.000 0.858 10 N CB 0.043 38.654 38.487 0.207 0.000 0.989 10 N HN 0.308 nan 8.380 nan 0.000 0.426 11 R N -0.222 120.301 120.500 0.037 0.000 2.377 11 R HA 0.097 4.438 4.340 0.001 0.000 0.207 11 R C 1.240 177.554 176.300 0.024 0.000 1.075 11 R CA 0.495 56.612 56.100 0.028 0.000 1.035 11 R CB 0.141 30.449 30.300 0.014 0.000 0.857 11 R HN 0.085 nan 8.270 nan 0.000 0.475 12 S N -0.252 115.462 115.700 0.024 0.000 2.559 12 S HA 0.219 4.690 4.470 0.001 0.000 0.226 12 S C 0.354 174.980 174.600 0.043 0.000 1.000 12 S CA -0.441 57.773 58.200 0.023 0.000 0.948 12 S CB 0.426 63.629 63.200 0.004 0.000 0.870 12 S HN 0.147 nan 8.310 nan 0.000 0.497 13 L N 2.313 123.578 121.223 0.069 0.000 2.529 13 L HA 0.039 4.380 4.340 0.001 0.000 0.287 13 L C 0.739 177.639 176.870 0.050 0.000 1.241 13 L CA 0.424 55.311 54.840 0.079 0.000 0.857 13 L CB 0.124 42.239 42.059 0.093 0.000 1.113 13 L HN 0.289 nan 8.230 nan 0.000 0.504 14 K N 0.185 120.611 120.400 0.044 0.000 3.130 14 K HA -0.179 4.141 4.320 0.001 0.000 0.282 14 K C -0.367 176.251 176.600 0.029 0.000 1.145 14 K CA 0.553 56.859 56.287 0.032 0.000 0.831 14 K CB -1.242 31.273 32.500 0.026 0.000 1.226 14 K HN 0.599 nan 8.250 nan 0.000 0.478 15 S N 0.294 116.013 115.700 0.032 0.000 2.542 15 S HA 0.456 4.926 4.470 0.001 0.000 0.293 15 S C -2.581 172.038 174.600 0.032 0.000 1.089 15 S CA -1.264 56.953 58.200 0.029 0.000 0.961 15 S CB 2.248 65.464 63.200 0.027 0.000 1.062 15 S HN -0.028 nan 8.310 nan 0.000 0.483 16 P HA 0.209 nan 4.420 nan 0.000 0.271 16 P C -0.542 176.783 177.300 0.043 0.000 1.226 16 P CA -0.126 62.996 63.100 0.038 0.000 0.765 16 P CB 0.487 32.207 31.700 0.034 0.000 0.835 17 V N 2.044 121.988 119.914 0.051 0.000 3.126 17 V HA 0.647 4.767 4.120 0.001 0.000 0.314 17 V C -0.384 175.755 176.094 0.075 0.000 1.138 17 V CA -1.285 61.051 62.300 0.060 0.000 1.034 17 V CB 2.226 34.081 31.823 0.053 0.000 1.075 17 V HN 0.297 nan 8.190 nan 0.000 0.442 18 I N 1.540 122.167 120.570 0.094 0.000 2.389 18 I HA 0.549 4.720 4.170 0.001 0.000 0.288 18 I C -0.998 175.162 176.117 0.072 0.000 0.999 18 I CA -0.834 60.525 61.300 0.099 0.000 1.129 18 I CB 2.038 40.123 38.000 0.141 0.000 1.288 18 I HN 0.437 nan 8.210 nan 0.000 0.444 19 V N 6.491 126.418 119.914 0.022 0.000 2.378 19 V HA 0.402 4.523 4.120 0.001 0.000 0.288 19 V C -0.010 175.966 176.094 -0.196 0.000 1.016 19 V CA -0.725 61.533 62.300 -0.069 0.000 0.840 19 V CB 1.680 33.512 31.823 0.015 0.000 0.994 19 V HN 0.658 nan 8.190 nan 0.000 0.431 20 R N 5.332 125.495 120.500 -0.561 0.000 2.254 20 R HA 0.674 5.015 4.340 0.001 0.000 0.318 20 R C -1.027 175.076 176.300 -0.328 0.000 1.031 20 R CA -0.142 55.599 56.100 -0.598 0.000 0.905 20 R CB 0.597 30.105 30.300 -1.319 0.000 1.050 20 R HN 0.707 nan 8.270 nan 0.000 0.456 21 L N 2.804 123.937 121.223 -0.150 0.000 2.331 21 L HA 0.521 4.861 4.340 0.001 0.000 0.268 21 L C 0.186 177.024 176.870 -0.053 0.000 1.015 21 L CA -1.533 53.268 54.840 -0.065 0.000 0.807 21 L CB 1.104 43.175 42.059 0.020 0.000 1.293 21 L HN 0.481 nan 8.230 nan 0.000 0.451 22 K N 1.129 121.515 120.400 -0.024 0.000 2.448 22 K HA 0.164 4.485 4.320 0.001 0.000 0.278 22 K C 0.770 177.364 176.600 -0.009 0.000 1.009 22 K CA 0.848 57.127 56.287 -0.013 0.000 0.995 22 K CB 0.293 32.791 32.500 -0.003 0.000 0.917 22 K HN 0.886 nan 8.250 nan 0.000 0.481 23 G N 1.349 110.145 108.800 -0.008 0.000 2.149 23 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 23 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 23 G C 0.774 175.666 174.900 -0.014 0.000 1.018 23 G CA 0.555 45.651 45.100 -0.007 0.000 0.728 23 G HN 1.083 nan 8.290 nan 0.000 0.508 24 G N -1.097 107.691 108.800 -0.020 0.000 2.189 24 G HA2 -0.330 3.630 3.960 0.001 0.000 0.267 24 G HA3 -0.330 3.630 3.960 0.001 0.000 0.267 24 G C 0.583 175.456 174.900 -0.045 0.000 0.975 24 G CA 1.469 46.553 45.100 -0.026 0.000 0.644 24 G HN 1.165 nan 8.290 nan 0.000 0.537 25 R N 0.735 121.207 120.500 -0.046 0.000 2.582 25 R HA 0.592 4.933 4.340 0.001 0.000 0.271 25 R C 0.083 176.334 176.300 -0.083 0.000 1.078 25 R CA 0.112 56.172 56.100 -0.066 0.000 1.127 25 R CB 0.453 30.734 30.300 -0.031 0.000 1.038 25 R HN 0.447 nan 8.270 nan 0.000 0.500 26 E N 1.564 121.676 120.200 -0.145 0.000 2.433 26 E HA 0.374 4.725 4.350 0.001 0.000 0.278 26 E C -1.803 174.651 176.600 -0.243 0.000 0.976 26 E CA -0.692 55.633 56.400 -0.126 0.000 0.793 26 E CB 1.408 31.041 29.700 -0.112 0.000 1.311 26 E HN 0.378 nan 8.360 nan 0.000 0.460 27 F N 0.798 120.712 119.950 -0.060 0.000 2.581 27 F HA 0.491 5.018 4.527 0.001 0.000 0.311 27 F C -0.545 175.240 175.800 -0.024 0.000 1.113 27 F CA -0.634 57.345 58.000 -0.036 0.000 0.935 27 F CB 2.087 41.067 39.000 -0.034 0.000 1.232 27 F HN 0.216 nan 8.300 nan 0.000 0.445 28 R N 2.373 122.967 120.500 0.156 0.000 2.451 28 R HA 0.779 5.119 4.340 0.001 0.000 0.307 28 R C -0.371 176.005 176.300 0.125 0.000 0.965 28 R CA -0.861 55.303 56.100 0.106 0.000 0.865 28 R CB 1.868 32.198 30.300 0.049 0.000 1.174 28 R HN 0.852 nan 8.270 nan 0.000 0.455 29 G N 0.538 109.403 108.800 0.108 0.000 2.554 29 G HA2 0.256 4.217 3.960 0.001 0.000 0.306 29 G HA3 0.256 4.217 3.960 0.001 0.000 0.306 29 G C -1.229 173.707 174.900 0.060 0.000 1.320 29 G CA -0.471 44.681 45.100 0.088 0.000 0.800 29 G HN 0.261 nan 8.290 nan 0.000 0.481 30 T N 0.990 115.572 114.554 0.046 0.000 2.806 30 T HA 0.424 4.774 4.350 0.001 0.000 0.290 30 T C -0.063 174.658 174.700 0.034 0.000 0.966 30 T CA -0.209 61.913 62.100 0.037 0.000 1.060 30 T CB 1.384 70.270 68.868 0.031 0.000 0.927 30 T HN 0.484 nan 8.240 nan 0.000 0.485 31 L N 3.309 124.555 121.223 0.039 0.000 2.418 31 L HA 0.258 4.599 4.340 0.001 0.000 0.274 31 L C 0.672 177.574 176.870 0.055 0.000 1.135 31 L CA 0.503 55.372 54.840 0.048 0.000 0.870 31 L CB 0.516 42.609 42.059 0.056 0.000 1.154 31 L HN 0.657 nan 8.230 nan 0.000 0.462 32 D N 2.292 122.722 120.400 0.050 0.000 2.479 32 D HA 0.357 4.997 4.640 0.001 0.000 0.216 32 D C 0.205 176.528 176.300 0.038 0.000 1.110 32 D CA 0.751 54.773 54.000 0.037 0.000 0.841 32 D CB 0.756 41.564 40.800 0.013 0.000 1.040 32 D HN 0.673 nan 8.370 nan 0.000 0.505 33 G N -0.907 107.937 108.800 0.073 0.000 2.451 33 G HA2 0.486 4.446 3.960 0.001 0.000 0.292 33 G HA3 0.486 4.446 3.960 0.001 0.000 0.292 33 G C -1.933 173.051 174.900 0.140 0.000 1.427 33 G CA -0.423 44.695 45.100 0.030 0.000 0.792 33 G HN 0.160 nan 8.290 nan 0.000 0.498 34 Y N -1.256 119.032 120.300 -0.020 0.000 2.765 34 Y HA 0.669 5.219 4.550 0.000 0.000 0.350 34 Y C -1.482 174.405 175.900 -0.022 0.000 1.196 34 Y CA -0.946 57.143 58.100 -0.018 0.000 1.119 34 Y CB 0.642 39.098 38.460 -0.007 0.000 1.368 34 Y HN 0.920 nan 8.280 nan 0.000 0.463 35 D N 0.317 120.804 120.400 0.145 0.000 2.687 35 D HA 0.400 5.040 4.640 0.001 0.000 0.264 35 D C 0.232 176.643 176.300 0.185 0.000 1.091 35 D CA -0.685 53.335 54.000 0.034 0.000 1.123 35 D CB 0.892 41.657 40.800 -0.059 0.000 1.407 35 D HN 0.409 nan 8.370 nan 0.000 0.591 36 I N -0.403 120.202 120.570 0.058 0.000 2.361 36 I HA -0.173 3.997 4.170 0.001 0.000 0.251 36 I C 1.808 178.044 176.117 0.198 0.000 1.133 36 I CA 1.389 62.751 61.300 0.104 0.000 1.413 36 I CB -0.836 37.180 38.000 0.026 0.000 1.073 36 I HN 0.467 nan 8.210 nan 0.000 0.424 37 H N -0.852 118.256 119.070 0.063 0.000 2.547 37 H HA 0.187 4.743 4.556 0.001 0.000 0.266 37 H C 0.929 176.285 175.328 0.046 0.000 0.988 37 H CA -0.062 56.012 56.048 0.043 0.000 1.147 37 H CB 0.115 29.894 29.762 0.028 0.000 1.365 37 H HN 0.117 nan 8.280 nan 0.000 0.589 38 M N 1.125 120.839 119.600 0.189 0.000 2.808 38 M HA -0.195 4.286 4.480 0.001 0.000 0.212 38 M C -1.118 175.245 176.300 0.105 0.000 0.518 38 M CA -0.068 55.308 55.300 0.128 0.000 0.702 38 M CB -0.679 31.964 32.600 0.072 0.000 2.583 38 M HN 0.264 nan 8.290 nan 0.000 0.608 39 N N 1.488 120.257 118.700 0.115 0.000 2.520 39 N HA 0.605 5.345 4.740 0.001 0.000 0.273 39 N C -0.535 175.016 175.510 0.069 0.000 1.155 39 N CA 0.268 53.358 53.050 0.066 0.000 0.967 39 N CB 0.804 39.322 38.487 0.051 0.000 1.092 39 N HN 0.406 nan 8.380 nan 0.000 0.457 40 L N 0.684 121.921 121.223 0.023 0.000 2.301 40 L HA 0.682 5.023 4.340 0.001 0.000 0.264 40 L C -0.391 176.463 176.870 -0.028 0.000 1.016 40 L CA -1.165 53.688 54.840 0.023 0.000 0.821 40 L CB 1.825 43.882 42.059 -0.003 0.000 1.346 40 L HN 0.041 nan 8.230 nan 0.000 0.429 41 V N 2.346 122.254 119.914 -0.011 0.000 2.577 41 V HA 0.512 4.633 4.120 0.001 0.000 0.303 41 V C -0.408 175.665 176.094 -0.035 0.000 1.042 41 V CA -0.401 61.875 62.300 -0.039 0.000 0.872 41 V CB 1.932 33.742 31.823 -0.023 0.000 0.998 41 V HN 0.479 nan 8.190 nan 0.000 0.423 42 L N 5.243 126.425 121.223 -0.069 0.000 2.362 42 L HA 0.654 4.995 4.340 0.001 0.000 0.271 42 L C -0.808 176.050 176.870 -0.020 0.000 1.002 42 L CA -0.583 54.234 54.840 -0.039 0.000 0.818 42 L CB 2.256 44.281 42.059 -0.056 0.000 1.298 42 L HN 0.408 nan 8.230 nan 0.000 0.420 43 L N 2.023 123.249 121.223 0.006 0.000 2.331 43 L HA 0.381 4.722 4.340 0.001 0.000 0.275 43 L C -0.042 176.846 176.870 0.029 0.000 1.022 43 L CA -0.563 54.285 54.840 0.013 0.000 0.812 43 L CB 1.468 43.534 42.059 0.012 0.000 1.257 43 L HN 0.701 nan 8.230 nan 0.000 0.435 44 D N 2.207 122.627 120.400 0.033 0.000 2.904 44 D HA -0.164 4.476 4.640 0.001 0.000 0.231 44 D C -0.665 175.673 176.300 0.063 0.000 1.185 44 D CA 0.839 54.864 54.000 0.042 0.000 0.783 44 D CB -0.048 40.771 40.800 0.032 0.000 0.961 44 D HN 0.699 nan 8.370 nan 0.000 0.409 45 A N 2.389 125.265 122.820 0.092 0.000 2.344 45 A HA 0.857 5.177 4.320 0.001 0.000 0.307 45 A C -0.169 177.520 177.584 0.175 0.000 1.151 45 A CA -0.214 51.919 52.037 0.160 0.000 0.842 45 A CB 1.356 20.490 19.000 0.223 0.000 1.350 45 A HN 0.386 nan 8.150 nan 0.000 0.459 46 E N 0.223 120.536 120.200 0.188 0.000 2.321 46 E HA 0.473 4.824 4.350 0.001 0.000 0.278 46 E C -1.134 175.305 176.600 -0.269 0.000 0.902 46 E CA -0.681 55.732 56.400 0.023 0.000 0.758 46 E CB 1.657 31.349 29.700 -0.013 0.000 1.213 46 E HN 0.613 nan 8.360 nan 0.000 0.426 47 E N 3.168 123.085 120.200 -0.471 0.000 2.301 47 E HA 0.439 4.789 4.350 0.001 0.000 0.275 47 E C -0.975 175.358 176.600 -0.445 0.000 1.030 47 E CA -0.645 55.216 56.400 -0.899 0.000 0.852 47 E CB 0.978 30.264 29.700 -0.690 0.000 1.060 47 E HN 0.498 nan 8.360 nan 0.000 0.401 48 I N 3.546 123.867 120.570 -0.415 0.000 2.512 48 I HA 0.169 4.340 4.170 0.001 0.000 0.287 48 I C -0.938 175.073 176.117 -0.177 0.000 1.069 48 I CA -0.672 60.494 61.300 -0.223 0.000 1.056 48 I CB 2.013 39.914 38.000 -0.165 0.000 1.229 48 I HN 0.432 nan 8.210 nan 0.000 0.429 49 Q N 5.688 125.414 119.800 -0.123 0.000 2.330 49 Q HA 0.360 4.700 4.340 0.001 0.000 0.269 49 Q C 0.202 176.168 176.000 -0.058 0.000 1.022 49 Q CA -0.368 55.385 55.803 -0.085 0.000 0.796 49 Q CB 1.158 29.854 28.738 -0.069 0.000 1.271 49 Q HN 0.615 nan 8.270 nan 0.000 0.450 50 N N 2.910 121.584 118.700 -0.044 0.000 2.721 50 N HA -0.248 4.492 4.740 0.001 0.000 0.249 50 N C 0.433 175.926 175.510 -0.029 0.000 1.072 50 N CA 2.217 55.249 53.050 -0.030 0.000 0.710 50 N CB -1.602 36.870 38.487 -0.025 0.000 0.993 50 N HN 1.342 nan 8.380 nan 0.000 0.547 51 G N -1.861 106.918 108.800 -0.034 0.000 2.179 51 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 51 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 51 G C -0.337 174.543 174.900 -0.033 0.000 0.977 51 G CA 0.665 45.748 45.100 -0.028 0.000 0.641 51 G HN 1.201 nan 8.290 nan 0.000 0.533 52 E N 0.008 120.183 120.200 -0.043 0.000 2.256 52 E HA 0.682 5.033 4.350 0.001 0.000 0.267 52 E C -0.060 176.503 176.600 -0.061 0.000 0.892 52 E CA -1.233 55.141 56.400 -0.043 0.000 0.775 52 E CB 2.612 32.291 29.700 -0.034 0.000 1.207 52 E HN 0.151 nan 8.360 nan 0.000 0.420 53 V N 2.135 122.015 119.914 -0.057 0.000 2.872 53 V HA -0.012 4.109 4.120 0.001 0.000 0.307 53 V C 1.065 177.117 176.094 -0.070 0.000 1.072 53 V CA 0.463 62.719 62.300 -0.073 0.000 1.148 53 V CB 1.051 32.843 31.823 -0.053 0.000 0.954 53 V HN 0.778 nan 8.190 nan 0.000 0.490 54 V N 1.343 121.203 119.914 -0.090 0.000 3.485 54 V HA 0.553 4.673 4.120 0.001 0.000 0.280 54 V C 0.367 176.427 176.094 -0.055 0.000 1.495 54 V CA 0.155 62.413 62.300 -0.070 0.000 1.018 54 V CB 0.098 31.872 31.823 -0.081 0.000 0.818 54 V HN 0.878 nan 8.190 nan 0.000 0.436 55 R N 0.225 120.688 120.500 -0.063 0.000 2.825 55 R HA 0.462 4.802 4.340 0.001 0.000 0.274 55 R C -1.998 174.293 176.300 -0.015 0.000 1.026 55 R CA -0.563 55.521 56.100 -0.027 0.000 0.867 55 R CB 1.678 31.974 30.300 -0.007 0.000 1.268 55 R HN 0.317 nan 8.270 nan 0.000 0.491 56 K N 1.916 122.327 120.400 0.019 0.000 2.471 56 K HA 0.428 4.748 4.320 0.001 0.000 0.252 56 K C -0.937 175.700 176.600 0.061 0.000 0.938 56 K CA -0.804 55.507 56.287 0.040 0.000 0.796 56 K CB 2.455 34.969 32.500 0.024 0.000 1.161 56 K HN 0.391 nan 8.250 nan 0.000 0.425 57 V N -0.990 118.981 119.914 0.095 0.000 2.864 57 V HA 0.630 4.751 4.120 0.001 0.000 0.314 57 V C 0.811 176.943 176.094 0.063 0.000 1.073 57 V CA -0.521 61.829 62.300 0.084 0.000 0.956 57 V CB 1.625 33.518 31.823 0.116 0.000 1.023 57 V HN 0.824 nan 8.190 nan 0.000 0.435 58 G N 1.869 110.693 108.800 0.040 0.000 2.430 58 G HA2 0.306 4.266 3.960 0.001 0.000 0.216 58 G HA3 0.306 4.266 3.960 0.001 0.000 0.216 58 G C 0.558 175.471 174.900 0.021 0.000 1.146 58 G CA 0.859 45.975 45.100 0.028 0.000 0.793 58 G HN 1.505 nan 8.290 nan 0.000 0.537 59 S N -2.192 113.517 115.700 0.014 0.000 2.550 59 S HA 0.634 5.105 4.470 0.001 0.000 0.270 59 S C -1.666 172.918 174.600 -0.028 0.000 1.145 59 S CA -0.672 57.523 58.200 -0.008 0.000 0.852 59 S CB 2.431 65.624 63.200 -0.012 0.000 1.119 59 S HN 0.750 nan 8.310 nan 0.000 0.465 60 V N 1.563 121.430 119.914 -0.080 0.000 2.891 60 V HA 0.695 4.816 4.120 0.001 0.000 0.304 60 V C -1.644 174.345 176.094 -0.176 0.000 1.171 60 V CA -0.466 61.745 62.300 -0.149 0.000 0.943 60 V CB 2.005 33.650 31.823 -0.297 0.000 1.037 60 V HN 1.065 nan 8.190 nan 0.000 0.427 61 V N 7.494 127.320 119.914 -0.145 0.000 2.398 61 V HA 0.575 4.695 4.120 0.001 0.000 0.286 61 V C -0.106 175.899 176.094 -0.149 0.000 1.026 61 V CA -0.417 61.811 62.300 -0.119 0.000 0.868 61 V CB 1.585 33.368 31.823 -0.067 0.000 0.982 61 V HN 0.690 nan 8.190 nan 0.000 0.443 62 I N 4.906 125.384 120.570 -0.153 0.000 2.378 62 I HA 0.468 4.639 4.170 0.001 0.000 0.291 62 I C 0.403 176.483 176.117 -0.060 0.000 0.992 62 I CA -0.745 60.469 61.300 -0.143 0.000 1.154 62 I CB 1.405 39.285 38.000 -0.202 0.000 1.315 62 I HN 0.440 nan 8.210 nan 0.000 0.448 63 R N 3.761 124.241 120.500 -0.034 0.000 2.489 63 R HA 0.072 4.413 4.340 0.001 0.000 0.287 63 R C 1.232 177.536 176.300 0.006 0.000 1.053 63 R CA 0.214 56.312 56.100 -0.004 0.000 1.036 63 R CB 0.963 31.264 30.300 0.002 0.000 0.966 63 R HN 0.942 nan 8.270 nan 0.000 0.432 64 G N 3.314 112.132 108.800 0.030 0.000 2.476 64 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 64 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 64 G C 0.948 175.857 174.900 0.016 0.000 1.164 64 G CA 1.015 46.138 45.100 0.038 0.000 0.768 64 G HN 0.776 nan 8.290 nan 0.000 0.560 65 D N 0.051 120.454 120.400 0.006 0.000 2.354 65 D HA -0.087 4.553 4.640 0.001 0.000 0.216 65 D C 1.751 178.048 176.300 -0.004 0.000 0.970 65 D CA 1.449 55.444 54.000 -0.008 0.000 0.905 65 D CB -0.664 40.126 40.800 -0.016 0.000 0.903 65 D HN 0.309 nan 8.370 nan 0.000 0.508 66 T N 0.183 114.736 114.554 -0.001 0.000 3.057 66 T HA 0.099 4.450 4.350 0.001 0.000 0.254 66 T C 0.969 175.663 174.700 -0.011 0.000 1.094 66 T CA -0.208 61.892 62.100 -0.001 0.000 1.088 66 T CB 0.483 69.355 68.868 0.006 0.000 0.934 66 T HN 0.003 nan 8.240 nan 0.000 0.497 67 V N 2.353 122.259 119.914 -0.013 0.000 2.637 67 V HA 0.102 4.222 4.120 0.001 0.000 0.296 67 V C 1.310 177.389 176.094 -0.025 0.000 1.046 67 V CA 0.123 62.405 62.300 -0.030 0.000 1.066 67 V CB 1.435 33.247 31.823 -0.018 0.000 0.968 67 V HN 0.111 nan 8.190 nan 0.000 0.483 68 V N 4.329 124.201 119.914 -0.070 0.000 2.690 68 V HA 0.292 4.413 4.120 0.001 0.000 0.240 68 V C 0.170 176.336 176.094 0.119 0.000 1.078 68 V CA 0.981 63.280 62.300 -0.002 0.000 1.102 68 V CB 0.120 31.922 31.823 -0.034 0.000 0.800 68 V HN 0.859 nan 8.190 nan 0.000 0.479 69 F N -2.340 117.616 119.950 0.010 0.000 2.741 69 F HA 0.809 5.336 4.527 0.001 0.000 0.311 69 F C -1.537 174.265 175.800 0.003 0.000 1.149 69 F CA -1.483 56.518 58.000 0.001 0.000 0.930 69 F CB 1.287 40.287 39.000 -0.000 0.000 1.312 69 F HN -0.311 nan 8.300 nan 0.000 0.450 70 V N 2.076 122.203 119.914 0.355 0.000 2.577 70 V HA 0.797 4.917 4.120 0.001 0.000 0.303 70 V C -0.864 175.372 176.094 0.237 0.000 1.042 70 V CA -0.183 62.251 62.300 0.222 0.000 0.872 70 V CB 1.552 33.416 31.823 0.068 0.000 0.998 70 V HN 1.165 nan 8.190 nan 0.000 0.423 71 S N 4.391 120.229 115.700 0.230 0.000 2.546 71 S HA 0.770 5.240 4.470 0.001 0.000 0.274 71 S C -3.282 171.372 174.600 0.091 0.000 1.121 71 S CA -1.769 56.509 58.200 0.130 0.000 0.887 71 S CB 2.444 65.706 63.200 0.103 0.000 1.094 71 S HN 0.409 nan 8.310 nan 0.000 0.474 72 P HA 0.282 nan 4.420 nan 0.000 0.265 72 P C -0.063 177.265 177.300 0.046 0.000 1.187 72 P CA 0.207 63.331 63.100 0.040 0.000 0.766 72 P CB 0.287 32.000 31.700 0.023 0.000 0.820 73 A N 0.000 122.847 122.820 0.045 0.000 2.254 73 A HA 0.000 4.320 4.320 0.001 0.000 0.244 73 A CA 0.000 52.063 52.037 0.044 0.000 0.836 73 A CB 0.000 19.025 19.000 0.042 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486