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 3jvz_1_X DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.248 176.300 -0.086 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.060 0.000 0.000 2 Q N 5.776 125.502 119.800 -0.124 0.000 2.340 2 Q HA 0.834 5.174 4.340 -0.000 0.000 0.268 2 Q C -1.619 174.201 176.000 -0.299 0.000 1.031 2 Q CA -0.699 54.998 55.803 -0.176 0.000 0.804 2 Q CB 2.032 30.669 28.738 -0.169 0.000 1.286 2 Q HN 0.793 nan 8.270 nan 0.000 0.448 3 I N -1.099 119.293 120.570 -0.297 0.000 3.145 3 I HA 0.626 4.796 4.170 -0.000 0.000 0.313 3 I C -1.309 174.639 176.117 -0.283 0.000 1.122 3 I CA -1.179 59.906 61.300 -0.359 0.000 0.987 3 I CB 1.791 39.680 38.000 -0.184 0.000 1.236 3 I HN 0.343 nan 8.210 nan 0.000 0.453 4 F N 2.177 122.116 119.950 -0.018 0.000 2.482 4 F HA 0.630 5.157 4.527 -0.000 0.000 0.331 4 F C -0.129 175.640 175.800 -0.052 0.000 1.115 4 F CA -1.243 56.739 58.000 -0.030 0.000 0.955 4 F CB 2.021 41.004 39.000 -0.027 0.000 1.136 4 F HN 0.076 nan 8.300 nan 0.000 0.452 5 V N 3.557 123.558 119.914 0.145 0.000 2.326 5 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 5 V C -0.148 175.943 176.094 -0.004 0.000 1.015 5 V CA -1.089 61.233 62.300 0.036 0.000 0.823 5 V CB 1.348 33.192 31.823 0.034 0.000 1.009 5 V HN 0.626 nan 8.190 nan 0.000 0.436 6 K N 3.444 123.787 120.400 -0.095 0.000 2.227 6 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 6 K C 0.504 177.113 176.600 0.015 0.000 1.041 6 K CA -0.339 55.903 56.287 -0.075 0.000 0.905 6 K CB 1.067 33.475 32.500 -0.152 0.000 1.068 6 K HN 0.839 nan 8.250 nan 0.000 0.470 7 T N 0.992 115.561 114.554 0.025 0.000 2.849 7 T HA 0.117 4.467 4.350 -0.000 0.000 0.284 7 T C 1.009 175.745 174.700 0.059 0.000 1.004 7 T CA -0.835 61.291 62.100 0.044 0.000 1.021 7 T CB 0.816 69.698 68.868 0.024 0.000 1.013 7 T HN 0.469 nan 8.240 nan 0.000 0.527 8 L N 1.303 122.559 121.223 0.055 0.000 2.551 8 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 8 L C 2.332 179.219 176.870 0.028 0.000 1.153 8 L CA 1.499 56.367 54.840 0.046 0.000 0.851 8 L CB -1.102 40.977 42.059 0.033 0.000 0.959 8 L HN 0.965 nan 8.230 nan 0.000 0.451 9 T N -2.025 112.541 114.554 0.021 0.000 3.031 9 T HA 0.357 4.707 4.350 -0.000 0.000 0.254 9 T C 1.333 176.036 174.700 0.006 0.000 1.060 9 T CA 0.770 62.876 62.100 0.010 0.000 1.135 9 T CB 0.488 69.359 68.868 0.006 0.000 0.896 9 T HN 0.483 nan 8.240 nan 0.000 0.472 10 G N 1.274 110.077 108.800 0.005 0.000 3.753 10 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.196 10 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.196 10 G C 0.113 174.999 174.900 -0.023 0.000 1.538 10 G CA -0.195 44.901 45.100 -0.007 0.000 1.040 10 G HN 0.481 nan 8.290 nan 0.000 0.427 11 K N 1.998 122.385 120.400 -0.022 0.000 2.578 11 K HA 0.257 4.577 4.320 -0.000 0.000 0.279 11 K C -0.689 175.890 176.600 -0.035 0.000 0.983 11 K CA 1.331 57.600 56.287 -0.030 0.000 1.078 11 K CB -0.006 32.485 32.500 -0.016 0.000 0.852 11 K HN 0.258 nan 8.250 nan 0.000 0.490 12 T N 5.223 119.742 114.554 -0.058 0.000 2.856 12 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 12 T C -0.049 174.641 174.700 -0.016 0.000 1.008 12 T CA -0.682 61.381 62.100 -0.061 0.000 0.997 12 T CB 0.804 69.579 68.868 -0.156 0.000 0.992 12 T HN 0.483 nan 8.240 nan 0.000 0.454 13 I N 3.890 124.477 120.570 0.029 0.000 2.276 13 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 13 I C 0.996 177.198 176.117 0.140 0.000 1.109 13 I CA -0.620 60.717 61.300 0.063 0.000 1.229 13 I CB 0.359 38.384 38.000 0.043 0.000 1.452 13 I HN 0.667 nan 8.210 nan 0.000 0.497 14 T N 5.223 119.888 114.554 0.185 0.000 2.832 14 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 14 T C -0.319 174.447 174.700 0.110 0.000 0.968 14 T CA -0.398 61.868 62.100 0.278 0.000 1.107 14 T CB 1.301 70.365 68.868 0.328 0.000 0.916 14 T HN 0.347 nan 8.240 nan 0.000 0.517 15 L N 1.186 122.437 121.223 0.045 0.000 2.491 15 L HA 0.546 4.886 4.340 -0.000 0.000 0.254 15 L C -0.502 176.352 176.870 -0.026 0.000 1.048 15 L CA -1.285 53.560 54.840 0.008 0.000 0.855 15 L CB 2.342 44.404 42.059 0.005 0.000 1.466 15 L HN 0.564 nan 8.230 nan 0.000 0.409 16 E N 2.158 122.347 120.200 -0.020 0.000 2.134 16 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 16 E C -1.095 175.488 176.600 -0.030 0.000 0.959 16 E CA -0.258 56.126 56.400 -0.028 0.000 0.783 16 E CB 2.266 31.956 29.700 -0.017 0.000 1.095 16 E HN 0.402 nan 8.360 nan 0.000 0.399 17 V N -0.415 119.475 119.914 -0.039 0.000 3.120 17 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 17 V C -0.396 175.676 176.094 -0.038 0.000 1.238 17 V CA -1.169 61.109 62.300 -0.037 0.000 1.008 17 V CB 2.426 34.223 31.823 -0.042 0.000 1.064 17 V HN 0.336 nan 8.190 nan 0.000 0.434 18 E N 2.181 122.362 120.200 -0.031 0.000 2.277 18 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 18 E C -2.159 174.422 176.600 -0.033 0.000 1.022 18 E CA -2.096 54.286 56.400 -0.029 0.000 0.853 18 E CB 1.990 31.677 29.700 -0.022 0.000 1.086 18 E HN 0.511 nan 8.360 nan 0.000 0.397 19 P HA -0.100 nan 4.420 nan 0.000 0.229 19 P C 0.801 178.082 177.300 -0.031 0.000 1.150 19 P CA 1.097 64.177 63.100 -0.035 0.000 0.765 19 P CB 0.283 31.964 31.700 -0.031 0.000 0.783 20 S N -3.605 112.079 115.700 -0.027 0.000 2.540 20 S HA 0.098 4.568 4.470 -0.000 0.000 0.218 20 S C 0.597 175.184 174.600 -0.021 0.000 0.977 20 S CA -0.404 57.782 58.200 -0.024 0.000 0.918 20 S CB -0.465 62.722 63.200 -0.021 0.000 0.806 20 S HN -0.009 nan 8.310 nan 0.000 0.496 21 D N 4.319 124.706 120.400 -0.021 0.000 2.493 21 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 21 D C 0.302 176.596 176.300 -0.011 0.000 1.142 21 D CA 0.807 54.797 54.000 -0.016 0.000 0.872 21 D CB 1.215 42.003 40.800 -0.020 0.000 1.173 21 D HN 0.480 nan 8.370 nan 0.000 0.467 22 T N 0.669 115.220 114.554 -0.006 0.000 2.834 22 T HA 0.069 4.419 4.350 -0.000 0.000 0.298 22 T C 2.003 176.709 174.700 0.009 0.000 0.966 22 T CA -0.963 61.139 62.100 0.003 0.000 1.141 22 T CB 0.868 69.737 68.868 0.003 0.000 0.905 22 T HN 0.186 nan 8.240 nan 0.000 0.535 23 I N 1.897 122.481 120.570 0.024 0.000 2.191 23 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 23 I C 2.503 178.629 176.117 0.015 0.000 1.061 23 I CA 2.030 63.344 61.300 0.024 0.000 1.329 23 I CB -1.101 36.931 38.000 0.053 0.000 1.024 23 I HN 0.959 nan 8.210 nan 0.000 0.423 24 E N 0.458 120.668 120.200 0.017 0.000 2.273 24 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 24 E C 1.623 178.227 176.600 0.007 0.000 1.002 24 E CA 1.258 57.666 56.400 0.013 0.000 0.828 24 E CB 0.013 29.720 29.700 0.012 0.000 0.747 24 E HN 0.532 nan 8.360 nan 0.000 0.491 25 N N -0.316 118.386 118.700 0.003 0.000 2.392 25 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 25 N C 1.618 177.127 175.510 -0.003 0.000 1.066 25 N CA 0.499 53.548 53.050 -0.001 0.000 0.895 25 N CB 0.590 39.075 38.487 -0.003 0.000 0.988 25 N HN 0.075 nan 8.380 nan 0.000 0.457 26 V N 1.377 121.288 119.914 -0.004 0.000 2.548 26 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 26 V C 2.052 178.145 176.094 -0.002 0.000 1.055 26 V CA 1.303 63.598 62.300 -0.009 0.000 1.065 26 V CB -0.298 31.515 31.823 -0.017 0.000 0.681 26 V HN 0.211 nan 8.190 nan 0.000 0.462 27 K N 0.865 121.267 120.400 0.002 0.000 2.103 27 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 27 K C 2.335 178.938 176.600 0.006 0.000 1.052 27 K CA 1.257 57.547 56.287 0.006 0.000 0.945 27 K CB -0.367 32.138 32.500 0.009 0.000 0.722 27 K HN 0.432 nan 8.250 nan 0.000 0.443 28 A N 1.904 124.726 122.820 0.004 0.000 2.019 28 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 28 A C 2.035 179.621 177.584 0.003 0.000 1.164 28 A CA 1.460 53.499 52.037 0.003 0.000 0.644 28 A CB -0.257 18.744 19.000 0.002 0.000 0.805 28 A HN 0.188 nan 8.150 nan 0.000 0.449 29 K N -0.427 119.974 120.400 0.002 0.000 2.137 29 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 29 K C 1.612 178.215 176.600 0.005 0.000 1.052 29 K CA 0.830 57.118 56.287 0.002 0.000 0.961 29 K CB -0.168 32.331 32.500 -0.001 0.000 0.741 29 K HN 0.489 nan 8.250 nan 0.000 0.452 30 I N 1.017 121.591 120.570 0.007 0.000 2.676 30 I HA -0.186 3.984 4.170 -0.000 0.000 0.259 30 I C 2.297 178.420 176.117 0.009 0.000 1.194 30 I CA 0.816 62.121 61.300 0.010 0.000 1.473 30 I CB -0.075 37.932 38.000 0.011 0.000 1.096 30 I HN 0.325 nan 8.210 nan 0.000 0.443 31 Q N 0.580 120.384 119.800 0.008 0.000 2.482 31 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 31 Q C 0.454 176.458 176.000 0.006 0.000 0.961 31 Q CA 0.813 56.621 55.803 0.007 0.000 0.945 31 Q CB 0.266 29.008 28.738 0.006 0.000 1.012 31 Q HN 0.513 nan 8.270 nan 0.000 0.515 32 D N -0.744 119.659 120.400 0.006 0.000 2.514 32 D HA 0.023 4.662 4.640 -0.000 0.000 0.225 32 D C 0.875 177.179 176.300 0.007 0.000 1.159 32 D CA 0.055 54.058 54.000 0.006 0.000 0.823 32 D CB 0.476 41.279 40.800 0.005 0.000 1.097 32 D HN 0.139 nan 8.370 nan 0.000 0.519 33 K N 0.720 121.125 120.400 0.008 0.000 2.367 33 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 33 K C 1.016 177.622 176.600 0.009 0.000 1.060 33 K CA 0.516 56.808 56.287 0.010 0.000 1.022 33 K CB 0.799 33.306 32.500 0.013 0.000 0.894 33 K HN -0.191 nan 8.250 nan 0.000 0.540 34 E N -1.230 118.975 120.200 0.009 0.000 2.535 34 E HA 0.120 4.470 4.350 -0.000 0.000 0.216 34 E C 0.779 177.383 176.600 0.008 0.000 0.845 34 E CA 0.750 57.155 56.400 0.009 0.000 1.306 34 E CB 1.474 31.180 29.700 0.010 0.000 1.291 34 E HN 0.371 nan 8.360 nan 0.000 0.635 35 G N 2.215 111.019 108.800 0.007 0.000 2.199 35 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.254 35 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.254 35 G C 0.429 175.333 174.900 0.007 0.000 0.982 35 G CA 0.346 45.450 45.100 0.006 0.000 0.632 35 G HN 0.241 nan 8.290 nan 0.000 0.529 36 I N 2.751 123.326 120.570 0.008 0.000 2.505 36 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 36 I C -1.591 174.532 176.117 0.009 0.000 1.104 36 I CA -1.741 59.565 61.300 0.009 0.000 1.387 36 I CB 0.677 38.684 38.000 0.011 0.000 1.404 36 I HN -0.081 nan 8.210 nan 0.000 0.528 37 P HA 0.016 nan 4.420 nan 0.000 0.269 37 P C -1.778 175.527 177.300 0.009 0.000 1.217 37 P CA -0.941 62.164 63.100 0.008 0.000 0.783 37 P CB 0.096 31.800 31.700 0.007 0.000 0.898 38 P HA -0.172 nan 4.420 nan 0.000 0.217 38 P C 0.613 177.920 177.300 0.011 0.000 1.151 38 P CA 1.594 64.700 63.100 0.010 0.000 0.828 38 P CB -0.115 31.590 31.700 0.009 0.000 0.788 39 D N -0.283 120.123 120.400 0.010 0.000 2.378 39 D HA -0.139 4.501 4.640 -0.000 0.000 0.222 39 D C 1.183 177.490 176.300 0.010 0.000 0.980 39 D CA 0.609 54.615 54.000 0.010 0.000 0.907 39 D CB -0.513 40.293 40.800 0.009 0.000 0.899 39 D HN 0.343 nan 8.370 nan 0.000 0.527 40 Q N -0.080 119.726 119.800 0.011 0.000 2.165 40 Q HA 0.198 4.538 4.340 -0.000 0.000 0.245 40 Q C -0.166 175.842 176.000 0.013 0.000 0.841 40 Q CA -0.140 55.669 55.803 0.011 0.000 1.078 40 Q CB 0.975 29.719 28.738 0.010 0.000 1.169 40 Q HN 0.270 nan 8.270 nan 0.000 0.475 41 Q N 0.419 120.228 119.800 0.015 0.000 2.387 41 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 41 Q C -0.698 175.314 176.000 0.019 0.000 1.089 41 Q CA -0.832 54.981 55.803 0.018 0.000 0.824 41 Q CB 2.051 30.799 28.738 0.018 0.000 1.367 41 Q HN -0.057 nan 8.270 nan 0.000 0.443 42 R N 2.029 122.544 120.500 0.025 0.000 2.512 42 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 42 R C -1.500 174.824 176.300 0.039 0.000 1.097 42 R CA -0.360 55.755 56.100 0.025 0.000 0.940 42 R CB 1.047 31.360 30.300 0.021 0.000 1.198 42 R HN 0.605 nan 8.270 nan 0.000 0.429 43 L N 4.989 126.233 121.223 0.035 0.000 2.272 43 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 43 L C 0.159 177.069 176.870 0.066 0.000 1.045 43 L CA -0.630 54.244 54.840 0.056 0.000 0.842 43 L CB 0.874 42.948 42.059 0.024 0.000 1.224 43 L HN 0.280 nan 8.230 nan 0.000 0.430 44 I N 3.164 123.807 120.570 0.122 0.000 2.396 44 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 44 I C -0.460 175.818 176.117 0.269 0.000 0.999 44 I CA -0.139 61.227 61.300 0.111 0.000 1.310 44 I CB 1.349 39.366 38.000 0.030 0.000 1.404 44 I HN 0.356 nan 8.210 nan 0.000 0.496 45 F N 5.239 125.177 119.950 -0.020 0.000 2.659 45 F HA 0.586 5.113 4.527 -0.000 0.000 0.342 45 F C 0.619 176.410 175.800 -0.015 0.000 1.168 45 F CA -0.673 57.332 58.000 0.008 0.000 1.003 45 F CB 1.172 40.128 39.000 -0.073 0.000 1.267 45 F HN 0.691 nan 8.300 nan 0.000 0.463 46 A N 3.643 126.235 122.820 -0.380 0.000 2.832 46 A HA 0.142 4.462 4.320 -0.000 0.000 0.280 46 A C 1.436 178.927 177.584 -0.155 0.000 1.464 46 A CA 1.367 53.204 52.037 -0.333 0.000 0.804 46 A CB -2.139 16.591 19.000 -0.450 0.000 1.020 46 A HN 2.595 nan 8.150 nan 0.000 0.563 47 G N -2.161 106.570 108.800 -0.115 0.000 2.171 47 G HA2 0.074 4.034 3.960 -0.000 0.000 0.238 47 G HA3 0.074 4.034 3.960 -0.000 0.000 0.238 47 G C -0.267 174.605 174.900 -0.047 0.000 1.039 47 G CA 1.081 46.133 45.100 -0.079 0.000 0.759 47 G HN 2.051 nan 8.290 nan 0.000 0.501 48 K N 0.562 120.940 120.400 -0.037 0.000 2.535 48 K HA 0.492 4.812 4.320 -0.000 0.000 0.250 48 K C 0.288 176.845 176.600 -0.072 0.000 0.948 48 K CA -0.853 55.409 56.287 -0.042 0.000 0.796 48 K CB 0.933 33.408 32.500 -0.041 0.000 1.216 48 K HN 0.226 nan 8.250 nan 0.000 0.432 49 Q N 5.987 125.754 119.800 -0.055 0.000 2.348 49 Q HA 0.136 4.476 4.340 -0.000 0.000 0.251 49 Q C -0.475 175.460 176.000 -0.109 0.000 1.113 49 Q CA -0.010 55.762 55.803 -0.052 0.000 0.902 49 Q CB 0.004 28.735 28.738 -0.011 0.000 1.333 49 Q HN 0.599 nan 8.270 nan 0.000 0.457 50 L N 3.115 124.218 121.223 -0.199 0.000 2.536 50 L HA 0.124 4.464 4.340 -0.000 0.000 0.282 50 L C 0.808 177.689 176.870 0.019 0.000 1.147 50 L CA -0.057 54.603 54.840 -0.300 0.000 0.936 50 L CB -0.509 41.346 42.059 -0.341 0.000 1.279 50 L HN 0.502 nan 8.230 nan 0.000 0.461 51 E N 1.864 122.160 120.200 0.159 0.000 2.492 51 E HA -0.120 4.230 4.350 -0.000 0.000 0.266 51 E C 0.015 176.685 176.600 0.117 0.000 1.187 51 E CA 0.305 56.787 56.400 0.136 0.000 1.036 51 E CB 0.714 30.505 29.700 0.150 0.000 0.994 51 E HN 0.576 nan 8.360 nan 0.000 0.468 52 D N -0.123 120.320 120.400 0.072 0.000 2.271 52 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 52 D C 1.587 177.914 176.300 0.044 0.000 0.967 52 D CA 0.696 54.726 54.000 0.050 0.000 0.867 52 D CB 0.061 40.881 40.800 0.032 0.000 0.960 52 D HN 0.572 nan 8.370 nan 0.000 0.509 53 G N -0.251 108.576 108.800 0.045 0.000 2.848 53 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 53 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 53 G C 0.894 175.801 174.900 0.012 0.000 1.152 53 G CA 0.088 45.203 45.100 0.025 0.000 0.789 53 G HN -0.031 nan 8.290 nan 0.000 0.531 54 R N -0.656 119.863 120.500 0.032 0.000 2.944 54 R HA 0.654 4.994 4.340 -0.000 0.000 0.233 54 R C 0.465 176.770 176.300 0.008 0.000 1.346 54 R CA -0.142 55.950 56.100 -0.014 0.000 1.082 54 R CB 0.457 30.715 30.300 -0.071 0.000 1.434 54 R HN 0.209 nan 8.270 nan 0.000 0.510 55 T N -3.374 111.165 114.554 -0.025 0.000 2.676 55 T HA 0.412 4.762 4.350 -0.000 0.000 0.269 55 T C 1.230 175.938 174.700 0.013 0.000 0.952 55 T CA -0.776 61.320 62.100 -0.006 0.000 1.040 55 T CB 0.426 69.277 68.868 -0.029 0.000 1.352 55 T HN 0.331 nan 8.240 nan 0.000 0.554 56 L N 0.487 121.704 121.223 -0.011 0.000 2.554 56 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 56 L C 2.471 179.326 176.870 -0.026 0.000 1.137 56 L CA 0.292 55.117 54.840 -0.025 0.000 0.863 56 L CB -0.326 41.701 42.059 -0.053 0.000 0.985 56 L HN 0.623 nan 8.230 nan 0.000 0.451 57 S N -0.464 115.216 115.700 -0.034 0.000 2.456 57 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 57 S C 1.235 175.799 174.600 -0.060 0.000 1.035 57 S CA 0.445 58.623 58.200 -0.038 0.000 0.940 57 S CB 0.046 63.222 63.200 -0.040 0.000 0.799 57 S HN 0.394 nan 8.310 nan 0.000 0.508 58 D N 0.353 120.682 120.400 -0.119 0.000 2.263 58 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 58 D C 0.364 176.453 176.300 -0.352 0.000 0.971 58 D CA 1.086 54.927 54.000 -0.264 0.000 0.867 58 D CB -0.058 40.506 40.800 -0.393 0.000 0.929 58 D HN 0.433 nan 8.370 nan 0.000 0.492 59 Y N -0.313 119.977 120.300 -0.015 0.000 2.612 59 Y HA 0.235 4.785 4.550 -0.000 0.000 0.250 59 Y C 0.358 176.270 175.900 0.020 0.000 1.175 59 Y CA -0.607 57.500 58.100 0.011 0.000 1.205 59 Y CB -0.045 38.407 38.460 -0.013 0.000 1.201 59 Y HN -0.182 nan 8.280 nan 0.000 0.532 60 N N 0.776 119.537 118.700 0.101 0.000 2.725 60 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 60 N C -0.532 175.008 175.510 0.051 0.000 1.103 60 N CA 0.734 53.829 53.050 0.074 0.000 0.707 60 N CB -1.382 37.171 38.487 0.110 0.000 1.043 60 N HN 0.380 nan 8.380 nan 0.000 0.553 61 I N 1.687 122.234 120.570 -0.039 0.000 2.357 61 I HA -0.055 4.115 4.170 -0.000 0.000 0.300 61 I C 1.431 177.487 176.117 -0.102 0.000 1.159 61 I CA 0.371 61.557 61.300 -0.191 0.000 1.339 61 I CB 0.076 37.872 38.000 -0.339 0.000 1.458 61 I HN 0.031 nan 8.210 nan 0.000 0.577 62 Q N 3.895 123.669 119.800 -0.042 0.000 2.214 62 Q HA 0.240 4.580 4.340 -0.000 0.000 0.168 62 Q C 0.236 176.197 176.000 -0.064 0.000 1.047 62 Q CA -0.908 54.875 55.803 -0.034 0.000 1.102 62 Q CB 0.450 29.189 28.738 0.002 0.000 1.458 62 Q HN 0.280 nan 8.270 nan 0.000 0.561 63 K N 0.827 121.192 120.400 -0.058 0.000 2.412 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.281 63 K C -0.678 175.856 176.600 -0.110 0.000 1.027 63 K CA 0.487 56.719 56.287 -0.092 0.000 0.989 63 K CB 0.277 32.737 32.500 -0.066 0.000 0.935 63 K HN 0.573 nan 8.250 nan 0.000 0.475 64 E N 0.940 121.010 120.200 -0.216 0.000 3.496 64 E HA -0.176 4.173 4.350 -0.000 0.000 0.300 64 E C -1.067 175.458 176.600 -0.125 0.000 0.877 64 E CA 1.300 57.521 56.400 -0.298 0.000 1.050 64 E CB -1.496 28.104 29.700 -0.167 0.000 1.532 64 E HN 0.579 nan 8.360 nan 0.000 0.447 65 S N 0.682 116.363 115.700 -0.031 0.000 2.505 65 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 65 S C 0.027 174.773 174.600 0.244 0.000 1.274 65 S CA -0.074 58.242 58.200 0.193 0.000 1.053 65 S CB 1.099 64.419 63.200 0.199 0.000 0.919 65 S HN 0.168 nan 8.310 nan 0.000 0.490 66 T N 5.730 120.517 114.554 0.388 0.000 2.729 66 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 66 T C 0.150 175.067 174.700 0.362 0.000 0.928 66 T CA -0.457 61.810 62.100 0.279 0.000 1.045 66 T CB 0.006 68.963 68.868 0.148 0.000 0.902 66 T HN 0.218 nan 8.240 nan 0.000 0.500 67 L N 2.838 124.186 121.223 0.208 0.000 2.751 67 L HA 0.662 5.002 4.340 -0.000 0.000 0.241 67 L C 0.150 176.973 176.870 -0.078 0.000 1.146 67 L CA -0.836 54.173 54.840 0.282 0.000 0.879 67 L CB 0.305 42.432 42.059 0.112 0.000 1.687 67 L HN 0.580 nan 8.230 nan 0.000 0.527 68 H N -1.064 118.079 119.070 0.122 0.000 2.895 68 H HA 0.607 5.163 4.556 0.000 0.000 0.373 68 H C -1.397 173.959 175.328 0.047 0.000 1.174 68 H CA -0.620 55.472 56.048 0.073 0.000 1.144 68 H CB 1.823 31.617 29.762 0.052 0.000 1.793 68 H HN 0.276 nan 8.280 nan 0.000 0.551 69 L N 2.739 124.052 121.223 0.150 0.000 2.360 69 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 69 L C -1.260 175.659 176.870 0.082 0.000 1.066 69 L CA -0.368 54.525 54.840 0.088 0.000 0.929 69 L CB 0.219 42.311 42.059 0.054 0.000 1.306 69 L HN 0.439 nan 8.230 nan 0.000 0.434 70 V N 5.958 125.915 119.914 0.072 0.000 2.311 70 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 70 V C 0.354 176.467 176.094 0.031 0.000 1.022 70 V CA -0.596 61.731 62.300 0.045 0.000 0.830 70 V CB 1.430 33.273 31.823 0.032 0.000 1.012 70 V HN 0.471 nan 8.190 nan 0.000 0.452 71 L N 6.279 127.517 121.223 0.025 0.000 2.530 71 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 71 L C 1.030 177.908 176.870 0.014 0.000 1.141 71 L CA -0.074 54.778 54.840 0.019 0.000 0.905 71 L CB 0.061 42.130 42.059 0.016 0.000 1.202 71 L HN 0.474 nan 8.230 nan 0.000 0.473 72 R N 4.867 125.375 120.500 0.013 0.000 3.268 72 R HA 0.143 4.483 4.340 -0.000 0.000 0.217 72 R C 0.673 176.978 176.300 0.009 0.000 1.568 72 R CA 0.087 56.194 56.100 0.010 0.000 1.322 72 R CB -0.047 30.259 30.300 0.011 0.000 1.280 72 R HN 0.722 nan 8.270 nan 0.000 0.667 73 L N 1.002 122.230 121.223 0.008 0.000 2.189 73 L HA 0.125 4.465 4.340 -0.000 0.000 0.199 73 L C 0.925 177.798 176.870 0.005 0.000 1.074 73 L CA 0.110 54.954 54.840 0.006 0.000 0.783 73 L CB -0.246 41.816 42.059 0.006 0.000 0.955 73 L HN 0.275 nan 8.230 nan 0.000 0.460 74 R N 1.865 122.368 120.500 0.004 0.000 2.505 74 R HA -0.003 4.337 4.340 -0.000 0.000 0.274 74 R C 0.189 176.491 176.300 0.004 0.000 0.955 74 R CA 0.475 56.577 56.100 0.003 0.000 1.109 74 R CB -0.594 29.708 30.300 0.002 0.000 0.890 74 R HN 0.197 nan 8.270 nan 0.000 0.415 75 G N 0.480 109.282 108.800 0.003 0.000 2.522 75 G HA2 0.575 4.535 3.960 -0.000 0.000 0.304 75 G HA3 0.575 4.535 3.960 -0.000 0.000 0.304 75 G C -0.257 174.645 174.900 0.003 0.000 1.210 75 G CA -0.131 44.971 45.100 0.003 0.000 0.960 75 G HN 0.617 nan 8.290 nan 0.000 0.497 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925