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 2vyx_1_J DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.874 174.900 -0.043 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 K N 0.714 121.083 120.400 -0.052 0.000 2.098 3 K HA 0.786 5.106 4.320 0.000 0.000 0.261 3 K C -1.019 175.496 176.600 -0.143 0.000 0.987 3 K CA -0.620 55.586 56.287 -0.134 0.000 0.916 3 K CB 2.816 35.209 32.500 -0.178 0.000 1.039 3 K HN 0.080 nan 8.250 nan 0.000 0.455 4 V N 1.851 121.599 119.914 -0.278 0.000 2.841 4 V HA 0.361 4.481 4.120 0.000 0.000 0.310 4 V C -1.470 174.393 176.094 -0.386 0.000 1.090 4 V CA -0.946 61.245 62.300 -0.181 0.000 0.930 4 V CB 1.294 33.056 31.823 -0.101 0.000 1.014 4 V HN 0.706 nan 8.190 nan 0.000 0.425 5 Y N 1.791 122.044 120.300 -0.078 0.000 2.549 5 Y HA 0.774 5.324 4.550 0.000 0.000 0.339 5 Y C 0.021 175.771 175.900 -0.249 0.000 1.053 5 Y CA -1.036 56.976 58.100 -0.147 0.000 1.105 5 Y CB 1.901 40.356 38.460 -0.008 0.000 1.258 5 Y HN 0.558 nan 8.280 nan 0.000 0.478 6 K N 1.533 121.695 120.400 -0.396 0.000 2.270 6 K HA 0.513 4.833 4.320 0.000 0.000 0.255 6 K C -1.652 174.702 176.600 -0.410 0.000 0.936 6 K CA -0.692 55.306 56.287 -0.481 0.000 0.809 6 K CB 1.125 33.158 32.500 -0.777 0.000 1.131 6 K HN 0.578 nan 8.250 nan 0.000 0.427 7 K N 2.264 122.590 120.400 -0.123 0.000 2.221 7 K HA 0.559 4.879 4.320 0.000 0.000 0.258 7 K C -1.277 175.363 176.600 0.067 0.000 0.944 7 K CA -1.042 55.233 56.287 -0.021 0.000 0.823 7 K CB 2.170 34.682 32.500 0.020 0.000 1.113 7 K HN 0.258 nan 8.250 nan 0.000 0.431 8 V N 2.101 122.092 119.914 0.128 0.000 2.656 8 V HA 0.213 4.333 4.120 0.000 0.000 0.307 8 V C -0.717 175.424 176.094 0.078 0.000 1.051 8 V CA -0.791 61.585 62.300 0.126 0.000 0.893 8 V CB 1.884 33.821 31.823 0.190 0.000 0.999 8 V HN 0.751 nan 8.190 nan 0.000 0.426 9 E N 4.489 124.725 120.200 0.060 0.000 2.115 9 E HA 0.585 4.935 4.350 0.000 0.000 0.282 9 E C -1.426 175.195 176.600 0.034 0.000 0.987 9 E CA -0.323 56.105 56.400 0.047 0.000 0.797 9 E CB 0.848 30.574 29.700 0.044 0.000 1.086 9 E HN 0.525 nan 8.360 nan 0.000 0.397 10 L N 3.456 124.694 121.223 0.026 0.000 2.341 10 L HA 0.587 4.928 4.340 0.000 0.000 0.267 10 L C -0.850 176.024 176.870 0.006 0.000 1.009 10 L CA -1.346 53.499 54.840 0.008 0.000 0.819 10 L CB 2.131 44.185 42.059 -0.009 0.000 1.323 10 L HN 0.302 nan 8.230 nan 0.000 0.425 11 V N 0.728 120.643 119.914 0.001 0.000 2.407 11 V HA 0.515 4.635 4.120 0.000 0.000 0.291 11 V C 0.416 176.505 176.094 -0.008 0.000 1.018 11 V CA -0.570 61.731 62.300 0.002 0.000 0.842 11 V CB 1.381 33.210 31.823 0.009 0.000 0.996 11 V HN 0.870 nan 8.190 nan 0.000 0.426 12 G N 2.818 111.608 108.800 -0.017 0.000 2.356 12 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 12 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 12 G C 0.002 174.903 174.900 0.001 0.000 1.145 12 G CA -0.070 45.016 45.100 -0.024 0.000 0.850 12 G HN 0.786 nan 8.290 nan 0.000 0.487 13 T N -1.590 112.968 114.554 0.007 0.000 2.907 13 T HA 0.770 5.120 4.350 0.000 0.000 0.292 13 T C -0.449 174.273 174.700 0.036 0.000 1.043 13 T CA -0.845 61.274 62.100 0.031 0.000 1.003 13 T CB 2.146 71.028 68.868 0.024 0.000 1.084 13 T HN 0.983 nan 8.240 nan 0.000 0.483 14 S N 0.158 115.904 115.700 0.078 0.000 2.556 14 S HA 0.295 4.765 4.470 0.000 0.000 0.280 14 S C -0.002 174.692 174.600 0.157 0.000 1.141 14 S CA -0.647 57.602 58.200 0.082 0.000 0.883 14 S CB 1.688 64.917 63.200 0.048 0.000 1.103 14 S HN 0.822 nan 8.310 nan 0.000 0.453 15 E N 1.410 121.677 120.200 0.113 0.000 2.481 15 E HA -0.014 4.336 4.350 0.000 0.000 0.195 15 E C 0.830 177.545 176.600 0.191 0.000 1.047 15 E CA 0.296 56.774 56.400 0.130 0.000 0.867 15 E CB 0.234 29.967 29.700 0.056 0.000 0.858 15 E HN 0.513 nan 8.360 nan 0.000 0.513 16 E N 0.339 120.624 120.200 0.143 0.000 2.030 16 E HA 0.075 4.425 4.350 0.000 0.000 0.189 16 E C 1.201 177.831 176.600 0.049 0.000 0.974 16 E CA 0.825 57.276 56.400 0.085 0.000 0.807 16 E CB 0.064 29.776 29.700 0.020 0.000 0.771 16 E HN 0.198 nan 8.360 nan 0.000 0.451 17 G N -1.021 107.712 108.800 -0.111 0.000 2.427 17 G HA2 0.298 4.258 3.960 0.000 0.000 0.306 17 G HA3 0.298 4.258 3.960 0.000 0.000 0.306 17 G C 0.135 174.664 174.900 -0.618 0.000 1.280 17 G CA -0.497 44.236 45.100 -0.612 0.000 0.837 17 G HN 0.048 nan 8.290 nan 0.000 0.482 18 L N -0.303 120.536 121.223 -0.640 0.000 2.044 18 L HA 0.045 4.385 4.340 0.000 0.000 0.205 18 L C 2.817 179.581 176.870 -0.177 0.000 1.075 18 L CA 1.528 56.161 54.840 -0.344 0.000 0.747 18 L CB -0.313 41.597 42.059 -0.248 0.000 0.903 18 L HN 0.610 nan 8.230 nan 0.000 0.435 19 E N 0.346 120.454 120.200 -0.153 0.000 2.110 19 E HA -0.203 4.147 4.350 0.000 0.000 0.193 19 E C 2.241 178.780 176.600 -0.101 0.000 0.988 19 E CA 1.371 57.709 56.400 -0.102 0.000 0.804 19 E CB -0.307 29.349 29.700 -0.074 0.000 0.745 19 E HN 0.448 nan 8.360 nan 0.000 0.458 20 A N 0.909 123.669 122.820 -0.100 0.000 1.933 20 A HA -0.117 4.203 4.320 0.000 0.000 0.218 20 A C 2.355 179.901 177.584 -0.063 0.000 1.175 20 A CA 1.819 53.814 52.037 -0.071 0.000 0.628 20 A CB -0.818 18.151 19.000 -0.052 0.000 0.814 20 A HN 0.298 nan 8.150 nan 0.000 0.444 21 A N -0.017 122.767 122.820 -0.061 0.000 1.877 21 A HA -0.086 4.234 4.320 0.000 0.000 0.216 21 A C 2.125 179.663 177.584 -0.077 0.000 1.186 21 A CA 1.541 53.556 52.037 -0.037 0.000 0.620 21 A CB -0.607 18.396 19.000 0.005 0.000 0.822 21 A HN 0.493 nan 8.150 nan 0.000 0.443 22 I N -0.409 120.090 120.570 -0.118 0.000 2.179 22 I HA -0.292 3.878 4.170 0.000 0.000 0.242 22 I C 2.729 178.715 176.117 -0.217 0.000 1.088 22 I CA 1.339 62.515 61.300 -0.207 0.000 1.357 22 I CB -0.374 37.458 38.000 -0.281 0.000 1.051 22 I HN 0.360 nan 8.210 nan 0.000 0.409 23 Q N 0.572 120.274 119.800 -0.163 0.000 2.124 23 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 23 Q C 2.460 178.400 176.000 -0.100 0.000 0.977 23 Q CA 1.757 57.483 55.803 -0.129 0.000 0.850 23 Q CB -0.440 28.244 28.738 -0.089 0.000 0.901 23 Q HN 0.598 nan 8.270 nan 0.000 0.429 24 A N 1.349 124.119 122.820 -0.082 0.000 1.883 24 A HA -0.130 4.190 4.320 0.000 0.000 0.217 24 A C 2.383 179.925 177.584 -0.069 0.000 1.186 24 A CA 2.023 54.023 52.037 -0.062 0.000 0.624 24 A CB -0.735 18.239 19.000 -0.042 0.000 0.822 24 A HN 0.384 nan 8.150 nan 0.000 0.444 25 A N -0.365 122.404 122.820 -0.085 0.000 1.902 25 A HA -0.032 4.288 4.320 0.000 0.000 0.217 25 A C 2.168 179.693 177.584 -0.098 0.000 1.181 25 A CA 1.541 53.527 52.037 -0.085 0.000 0.623 25 A CB -0.602 18.343 19.000 -0.091 0.000 0.818 25 A HN 0.481 nan 8.150 nan 0.000 0.443 26 L N -0.964 120.182 121.223 -0.129 0.000 2.156 26 L HA -0.117 4.223 4.340 0.000 0.000 0.208 26 L C 3.045 179.862 176.870 -0.087 0.000 1.095 26 L CA 0.827 55.596 54.840 -0.118 0.000 0.770 26 L CB -0.557 41.411 42.059 -0.152 0.000 0.914 26 L HN 0.429 nan 8.230 nan 0.000 0.439 27 A N 0.441 123.214 122.820 -0.079 0.000 1.902 27 A HA -0.243 4.077 4.320 0.000 0.000 0.217 27 A C 2.371 179.917 177.584 -0.063 0.000 1.181 27 A CA 1.815 53.814 52.037 -0.063 0.000 0.623 27 A CB -0.436 18.532 19.000 -0.054 0.000 0.818 27 A HN 0.289 nan 8.150 nan 0.000 0.443 28 R N 0.317 120.779 120.500 -0.064 0.000 2.066 28 R HA 0.009 4.349 4.340 0.000 0.000 0.232 28 R C 2.141 178.393 176.300 -0.079 0.000 1.131 28 R CA 2.008 58.071 56.100 -0.063 0.000 0.955 28 R CB -1.054 29.213 30.300 -0.055 0.000 0.851 28 R HN 0.362 nan 8.270 nan 0.000 0.432 29 A N 0.633 123.398 122.820 -0.091 0.000 1.940 29 A HA -0.190 4.130 4.320 0.000 0.000 0.219 29 A C 2.272 179.775 177.584 -0.136 0.000 1.176 29 A CA 1.737 53.701 52.037 -0.122 0.000 0.631 29 A CB -0.639 18.289 19.000 -0.120 0.000 0.814 29 A HN 0.430 nan 8.150 nan 0.000 0.446 30 R N -0.182 120.256 120.500 -0.104 0.000 2.193 30 R HA -0.093 4.248 4.340 0.000 0.000 0.229 30 R C 1.788 178.032 176.300 -0.092 0.000 1.110 30 R CA 1.485 57.528 56.100 -0.095 0.000 0.988 30 R CB -0.157 30.102 30.300 -0.068 0.000 0.871 30 R HN 0.543 nan 8.270 nan 0.000 0.458 31 K N -1.118 119.230 120.400 -0.085 0.000 2.217 31 K HA -0.047 4.273 4.320 0.000 0.000 0.202 31 K C 1.502 178.052 176.600 -0.083 0.000 1.051 31 K CA 1.663 57.906 56.287 -0.073 0.000 0.952 31 K CB 0.355 32.819 32.500 -0.060 0.000 0.736 31 K HN 0.332 nan 8.250 nan 0.000 0.453 32 T N -2.973 111.517 114.554 -0.107 0.000 2.986 32 T HA 0.270 4.620 4.350 0.000 0.000 0.264 32 T C 0.372 174.976 174.700 -0.161 0.000 0.964 32 T CA -0.442 61.591 62.100 -0.113 0.000 0.895 32 T CB 0.216 69.026 68.868 -0.097 0.000 1.163 32 T HN -0.134 nan 8.240 nan 0.000 0.517 33 L N 1.661 122.751 121.223 -0.221 0.000 2.334 33 L HA 0.682 5.022 4.340 0.000 0.000 0.276 33 L C -0.017 176.698 176.870 -0.259 0.000 1.014 33 L CA -1.228 53.412 54.840 -0.333 0.000 0.815 33 L CB 2.068 43.759 42.059 -0.614 0.000 1.268 33 L HN -0.019 nan 8.230 nan 0.000 0.428 34 R N 0.935 121.294 120.500 -0.234 0.000 2.720 34 R HA 0.471 4.812 4.340 0.000 0.000 0.272 34 R C -0.520 175.701 176.300 -0.132 0.000 0.991 34 R CA -0.965 54.965 56.100 -0.283 0.000 1.010 34 R CB 1.013 31.045 30.300 -0.448 0.000 1.141 34 R HN 0.652 nan 8.270 nan 0.000 0.494 35 H N -0.313 118.802 119.070 0.075 0.000 2.839 35 H HA -0.154 4.402 4.556 0.000 0.000 0.298 35 H C -0.567 174.880 175.328 0.198 0.000 1.224 35 H CA 0.284 56.414 56.048 0.136 0.000 1.144 35 H CB -1.841 28.012 29.762 0.152 0.000 1.372 35 H HN 0.419 nan 8.280 nan 0.000 0.408 36 L N 1.218 122.551 121.223 0.183 0.000 2.462 36 L HA 0.016 4.356 4.340 0.000 0.000 0.272 36 L C 1.288 178.270 176.870 0.188 0.000 1.166 36 L CA 0.521 55.463 54.840 0.170 0.000 0.880 36 L CB 0.484 42.575 42.059 0.054 0.000 1.142 36 L HN 0.124 nan 8.230 nan 0.000 0.473 37 D N 2.004 122.522 120.400 0.198 0.000 2.766 37 D HA 0.163 4.803 4.640 0.000 0.000 0.284 37 D C -0.255 176.222 176.300 0.294 0.000 1.050 37 D CA 0.761 54.919 54.000 0.264 0.000 0.945 37 D CB 0.696 41.734 40.800 0.396 0.000 1.272 37 D HN 0.305 nan 8.370 nan 0.000 0.482 38 F N 0.120 120.147 119.950 0.128 0.000 2.662 38 F HA 0.657 5.184 4.527 0.000 0.000 0.312 38 F C -1.472 174.425 175.800 0.162 0.000 1.113 38 F CA -1.723 56.315 58.000 0.063 0.000 0.951 38 F CB 1.036 40.003 39.000 -0.055 0.000 1.344 38 F HN -0.168 nan 8.300 nan 0.000 0.462 39 F N -0.880 119.172 119.950 0.169 0.000 2.629 39 F HA 0.888 5.415 4.527 0.000 0.000 0.316 39 F C -1.725 174.175 175.800 0.167 0.000 1.081 39 F CA -1.170 56.876 58.000 0.077 0.000 0.954 39 F CB 2.220 41.236 39.000 0.026 0.000 1.337 39 F HN 0.618 nan 8.300 nan 0.000 0.474 40 E N 1.542 121.917 120.200 0.293 0.000 2.274 40 E HA 0.438 4.788 4.350 0.000 0.000 0.269 40 E C -1.629 175.112 176.600 0.236 0.000 0.891 40 E CA -1.083 55.421 56.400 0.174 0.000 0.784 40 E CB 2.775 32.563 29.700 0.147 0.000 1.225 40 E HN 0.527 nan 8.360 nan 0.000 0.412 41 V N 4.422 124.473 119.914 0.228 0.000 2.470 41 V HA 0.019 4.139 4.120 0.000 0.000 0.276 41 V C 0.996 177.156 176.094 0.110 0.000 1.040 41 V CA 0.045 62.453 62.300 0.180 0.000 1.008 41 V CB 0.750 32.675 31.823 0.170 0.000 0.990 41 V HN 0.649 nan 8.190 nan 0.000 0.477 42 K N 3.552 124.007 120.400 0.092 0.000 2.214 42 K HA 0.181 4.501 4.320 0.000 0.000 0.201 42 K C 0.551 177.185 176.600 0.056 0.000 1.049 42 K CA 0.666 56.994 56.287 0.067 0.000 0.978 42 K CB 0.502 33.039 32.500 0.061 0.000 0.842 42 K HN 0.954 nan 8.250 nan 0.000 0.474 43 E N -0.290 119.944 120.200 0.057 0.000 2.407 43 E HA 0.425 4.775 4.350 0.000 0.000 0.279 43 E C -1.148 175.485 176.600 0.055 0.000 1.012 43 E CA -0.666 55.764 56.400 0.051 0.000 0.800 43 E CB 1.350 31.074 29.700 0.041 0.000 1.276 43 E HN -0.135 nan 8.360 nan 0.000 0.452 44 I N 1.480 122.085 120.570 0.057 0.000 2.389 44 I HA 0.504 4.674 4.170 0.000 0.000 0.288 44 I C -0.108 176.047 176.117 0.064 0.000 0.999 44 I CA -0.573 60.769 61.300 0.071 0.000 1.129 44 I CB 1.414 39.464 38.000 0.084 0.000 1.288 44 I HN 0.438 nan 8.210 nan 0.000 0.444 45 R N 3.513 124.050 120.500 0.061 0.000 2.987 45 R HA 0.945 5.285 4.340 0.000 0.000 0.248 45 R C -0.402 175.914 176.300 0.027 0.000 1.264 45 R CA -1.171 54.951 56.100 0.036 0.000 1.026 45 R CB 2.075 32.389 30.300 0.024 0.000 1.286 45 R HN 0.747 nan 8.270 nan 0.000 0.483 46 G N -0.400 108.393 108.800 -0.012 0.000 2.320 46 G HA2 0.330 4.290 3.960 0.000 0.000 0.296 46 G HA3 0.330 4.290 3.960 0.000 0.000 0.296 46 G C -1.340 173.519 174.900 -0.068 0.000 1.306 46 G CA -0.564 44.503 45.100 -0.055 0.000 0.836 46 G HN 0.617 nan 8.290 nan 0.000 0.517 47 T N -1.758 112.739 114.554 -0.094 0.000 2.950 47 T HA 0.799 5.149 4.350 0.000 0.000 0.288 47 T C -0.234 174.406 174.700 -0.100 0.000 1.035 47 T CA -0.734 61.320 62.100 -0.076 0.000 1.028 47 T CB 1.862 70.695 68.868 -0.057 0.000 1.109 47 T HN 0.576 nan 8.240 nan 0.000 0.514 48 I N 0.870 121.396 120.570 -0.072 0.000 2.474 48 I HA 0.666 4.836 4.170 0.000 0.000 0.294 48 I C 0.664 176.749 176.117 -0.054 0.000 1.005 48 I CA -0.754 60.504 61.300 -0.070 0.000 1.113 48 I CB 1.905 39.873 38.000 -0.053 0.000 1.289 48 I HN 0.996 nan 8.210 nan 0.000 0.436 49 G N 2.895 111.662 108.800 -0.054 0.000 3.176 49 G HA2 0.245 4.205 3.960 0.000 0.000 0.272 49 G HA3 0.245 4.205 3.960 0.000 0.000 0.272 49 G C 0.356 175.237 174.900 -0.031 0.000 1.349 49 G CA -0.265 44.811 45.100 -0.039 0.000 0.953 49 G HN 0.656 nan 8.290 nan 0.000 0.559 50 E N -0.807 119.379 120.200 -0.023 0.000 2.113 50 E HA -0.204 4.146 4.350 0.000 0.000 0.210 50 E C 1.606 178.196 176.600 -0.016 0.000 1.040 50 E CA 1.920 58.310 56.400 -0.017 0.000 0.847 50 E CB -0.180 29.512 29.700 -0.013 0.000 0.755 50 E HN 0.482 nan 8.360 nan 0.000 0.459 51 A N -0.240 122.569 122.820 -0.018 0.000 3.041 51 A HA 0.556 4.876 4.320 0.000 0.000 0.307 51 A C 0.585 178.156 177.584 -0.021 0.000 1.116 51 A CA 0.482 52.511 52.037 -0.014 0.000 1.001 51 A CB 0.052 19.047 19.000 -0.007 0.000 1.112 51 A HN 0.530 nan 8.150 nan 0.000 0.556 52 G N -0.743 108.039 108.800 -0.031 0.000 2.669 52 G HA2 -0.172 3.788 3.960 0.000 0.000 0.250 52 G HA3 -0.172 3.788 3.960 0.000 0.000 0.250 52 G C 0.106 174.957 174.900 -0.082 0.000 1.247 52 G CA -0.246 44.828 45.100 -0.044 0.000 0.958 52 G HN 1.007 nan 8.290 nan 0.000 0.559 53 V N 3.027 122.867 119.914 -0.124 0.000 2.529 53 V HA 0.273 4.393 4.120 0.000 0.000 0.292 53 V C 1.696 177.674 176.094 -0.194 0.000 1.028 53 V CA 1.540 63.690 62.300 -0.249 0.000 1.074 53 V CB 1.336 32.851 31.823 -0.513 0.000 0.958 53 V HN 0.800 nan 8.190 nan 0.000 0.481 54 K N 3.475 123.769 120.400 -0.175 0.000 2.056 54 K HA 0.134 4.454 4.320 0.000 0.000 0.205 54 K C 0.688 177.213 176.600 -0.125 0.000 1.035 54 K CA 0.569 56.788 56.287 -0.113 0.000 0.955 54 K CB 0.372 32.827 32.500 -0.075 0.000 0.769 54 K HN 0.779 nan 8.250 nan 0.000 0.447 55 E N -0.168 119.938 120.200 -0.157 0.000 2.246 55 E HA 0.171 4.521 4.350 0.000 0.000 0.266 55 E C -1.668 174.833 176.600 -0.164 0.000 0.880 55 E CA -0.631 55.708 56.400 -0.101 0.000 0.762 55 E CB 1.004 30.680 29.700 -0.039 0.000 1.180 55 E HN 0.044 nan 8.360 nan 0.000 0.416 56 Y N 2.302 122.598 120.300 -0.006 0.000 2.335 56 Y HA 0.189 4.739 4.550 0.000 0.000 0.331 56 Y C 0.193 176.088 175.900 -0.007 0.000 1.094 56 Y CA -0.010 58.087 58.100 -0.005 0.000 1.253 56 Y CB 1.154 39.611 38.460 -0.005 0.000 1.203 56 Y HN 0.365 nan 8.280 nan 0.000 0.508 57 Q N 2.652 122.535 119.800 0.138 0.000 2.320 57 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 57 Q C -1.467 174.576 176.000 0.073 0.000 1.023 57 Q CA -0.706 55.143 55.803 0.077 0.000 0.744 57 Q CB 2.177 30.939 28.738 0.039 0.000 1.246 57 Q HN 0.419 nan 8.270 nan 0.000 0.462 58 V N 3.252 123.199 119.914 0.054 0.000 2.350 58 V HA 0.285 4.405 4.120 0.000 0.000 0.276 58 V C 0.009 176.120 176.094 0.028 0.000 1.028 58 V CA -0.750 61.575 62.300 0.041 0.000 0.860 58 V CB 1.429 33.264 31.823 0.020 0.000 0.990 58 V HN 0.501 nan 8.190 nan 0.000 0.453 59 V N 6.792 126.729 119.914 0.039 0.000 2.461 59 V HA 0.425 4.545 4.120 0.000 0.000 0.275 59 V C -0.173 175.954 176.094 0.055 0.000 1.047 59 V CA -0.260 62.063 62.300 0.039 0.000 0.955 59 V CB 1.242 33.089 31.823 0.040 0.000 0.988 59 V HN 0.613 nan 8.190 nan 0.000 0.471 60 L N 4.705 125.959 121.223 0.052 0.000 2.436 60 L HA 0.555 4.895 4.340 0.000 0.000 0.268 60 L C -0.254 176.666 176.870 0.084 0.000 0.974 60 L CA -0.098 54.791 54.840 0.082 0.000 0.826 60 L CB 2.201 44.276 42.059 0.028 0.000 1.291 60 L HN 0.604 nan 8.230 nan 0.000 0.406 61 E N 3.495 123.764 120.200 0.116 0.000 2.197 61 E HA 0.482 4.832 4.350 0.000 0.000 0.281 61 E C -1.248 175.402 176.600 0.083 0.000 0.995 61 E CA -0.541 55.914 56.400 0.093 0.000 0.808 61 E CB 2.353 32.111 29.700 0.096 0.000 1.093 61 E HN 0.313 nan 8.360 nan 0.000 0.394 62 V N 2.089 122.020 119.914 0.029 0.000 2.444 62 V HA 0.457 4.578 4.120 0.000 0.000 0.294 62 V C 0.334 176.359 176.094 -0.116 0.000 1.022 62 V CA -0.782 61.506 62.300 -0.021 0.000 0.850 62 V CB 1.809 33.652 31.823 0.032 0.000 0.992 62 V HN 0.741 nan 8.190 nan 0.000 0.426 63 G N 4.333 112.803 108.800 -0.549 0.000 2.372 63 G HA2 0.772 4.732 3.960 0.000 0.000 0.323 63 G HA3 0.772 4.732 3.960 0.000 0.000 0.323 63 G C -1.086 173.693 174.900 -0.201 0.000 1.152 63 G CA -0.429 44.243 45.100 -0.714 0.000 0.906 63 G HN 0.719 nan 8.290 nan 0.000 0.460 64 F N 0.187 120.115 119.950 -0.037 0.000 2.601 64 F HA 0.704 5.231 4.527 0.000 0.000 0.309 64 F C -0.227 175.720 175.800 0.244 0.000 1.089 64 F CA -1.696 56.378 58.000 0.124 0.000 0.940 64 F CB 1.731 40.770 39.000 0.066 0.000 1.273 64 F HN 0.484 nan 8.300 nan 0.000 0.450 65 R N 3.222 123.916 120.500 0.323 0.000 2.389 65 R HA 0.441 4.781 4.340 0.000 0.000 0.295 65 R C -0.862 175.410 176.300 -0.048 0.000 1.075 65 R CA -0.474 55.565 56.100 -0.101 0.000 1.005 65 R CB 0.576 30.770 30.300 -0.178 0.000 0.987 65 R HN 0.886 nan 8.270 nan 0.000 0.452 66 L N 4.166 125.256 121.223 -0.222 0.000 2.380 66 L HA 0.126 4.466 4.340 0.000 0.000 0.273 66 L C 0.460 177.280 176.870 -0.083 0.000 1.138 66 L CA 0.182 54.972 54.840 -0.084 0.000 0.832 66 L CB 0.913 42.893 42.059 -0.132 0.000 1.124 66 L HN 0.575 nan 8.230 nan 0.000 0.454 67 E N 4.092 124.305 120.200 0.022 0.000 2.316 67 E HA 0.096 4.446 4.350 0.000 0.000 0.275 67 E C -0.138 176.446 176.600 -0.027 0.000 1.029 67 E CA -0.208 56.188 56.400 -0.007 0.000 0.871 67 E CB 0.736 30.494 29.700 0.096 0.000 1.022 67 E HN 0.464 nan 8.360 nan 0.000 0.418 68 E N 1.439 121.607 120.200 -0.053 0.000 8.669 68 E HA -0.282 4.068 4.350 0.000 0.000 0.467 68 E C -1.385 175.186 176.600 -0.049 0.000 1.136 68 E CA 1.450 57.825 56.400 -0.042 0.000 1.973 68 E CB -0.761 28.929 29.700 -0.016 0.000 1.007 68 E HN 0.863 nan 8.360 nan 0.000 0.345 69 T N 0.000 114.527 114.554 -0.044 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000