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 1loj_1_A DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGKL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.096 176.094 0.003 0.000 0.000 9 V CA 0.000 62.302 62.300 0.003 0.000 0.000 9 V CB 0.000 31.825 31.823 0.003 0.000 0.000 10 N N 2.610 121.311 118.700 0.002 0.000 2.189 10 N HA 0.119 4.859 4.740 -0.000 0.000 0.284 10 N C -0.328 175.183 175.510 0.001 0.000 1.362 10 N CA 0.977 54.027 53.050 0.001 0.000 1.051 10 N CB -0.484 38.004 38.487 0.000 0.000 1.477 10 N HN 0.765 nan 8.380 nan 0.000 0.484 11 V N -0.343 119.571 119.914 0.000 0.000 3.607 11 V HA -0.276 3.844 4.120 -0.000 0.000 0.511 11 V C 0.379 176.474 176.094 0.001 0.000 0.682 11 V CA 0.669 62.968 62.300 -0.000 0.000 2.061 11 V CB -0.921 30.901 31.823 -0.002 0.000 2.480 11 V HN 0.804 nan 8.190 nan 0.000 0.511 12 Q N 4.796 124.597 119.800 0.002 0.000 2.373 12 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 12 Q C 0.521 176.521 176.000 0.001 0.000 0.980 12 Q CA -0.606 55.200 55.803 0.004 0.000 0.882 12 Q CB 0.675 29.417 28.738 0.007 0.000 1.249 12 Q HN 0.516 nan 8.270 nan 0.000 0.438 13 R N 2.098 122.600 120.500 0.004 0.000 2.738 13 R HA 0.027 4.366 4.340 -0.000 0.000 0.268 13 R C -1.637 174.658 176.300 -0.008 0.000 1.062 13 R CA -1.615 54.485 56.100 0.000 0.000 1.158 13 R CB -0.492 29.811 30.300 0.006 0.000 1.046 13 R HN 0.507 nan 8.270 nan 0.000 0.493 14 P HA -0.167 nan 4.420 nan 0.000 0.216 14 P C 1.202 178.464 177.300 -0.063 0.000 1.157 14 P CA 1.087 64.165 63.100 -0.036 0.000 0.880 14 P CB 0.182 31.864 31.700 -0.030 0.000 0.791 15 L N -0.733 120.467 121.223 -0.039 0.000 2.291 15 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 15 L C 1.627 178.507 176.870 0.017 0.000 1.120 15 L CA 1.843 56.655 54.840 -0.046 0.000 0.799 15 L CB -1.525 40.561 42.059 0.045 0.000 0.925 15 L HN 0.050 nan 8.230 nan 0.000 0.446 16 D N -0.134 120.289 120.400 0.037 0.000 2.162 16 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 16 D C 2.231 178.552 176.300 0.036 0.000 0.964 16 D CA 1.215 55.260 54.000 0.075 0.000 0.847 16 D CB 0.303 41.134 40.800 0.052 0.000 0.988 16 D HN 0.187 nan 8.370 nan 0.000 0.480 17 A N 1.400 124.212 122.820 -0.012 0.000 1.940 17 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 17 A C 2.267 179.811 177.584 -0.067 0.000 1.176 17 A CA 0.780 52.800 52.037 -0.028 0.000 0.631 17 A CB -0.878 18.101 19.000 -0.035 0.000 0.814 17 A HN 0.259 nan 8.150 nan 0.000 0.446 18 L N -0.459 120.660 121.223 -0.172 0.000 2.081 18 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 18 L C 2.477 179.212 176.870 -0.226 0.000 1.080 18 L CA 1.447 56.081 54.840 -0.342 0.000 0.754 18 L CB -0.622 40.962 42.059 -0.792 0.000 0.893 18 L HN 0.476 nan 8.230 nan 0.000 0.433 19 G N -0.670 108.131 108.800 0.001 0.000 2.479 19 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 19 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 19 G C 1.175 176.152 174.900 0.128 0.000 1.115 19 G CA 1.027 46.291 45.100 0.273 0.000 0.757 19 G HN 0.578 nan 8.290 nan 0.000 0.560 20 N N 0.208 118.939 118.700 0.051 0.000 2.443 20 N HA -0.052 4.687 4.740 -0.000 0.000 0.184 20 N C 1.724 177.252 175.510 0.031 0.000 1.037 20 N CA 0.714 53.785 53.050 0.034 0.000 0.896 20 N CB 0.038 38.532 38.487 0.012 0.000 0.959 20 N HN 0.200 nan 8.380 nan 0.000 0.442 21 S N 0.416 116.132 115.700 0.025 0.000 2.575 21 S HA 0.186 4.655 4.470 -0.000 0.000 0.215 21 S C 0.504 175.138 174.600 0.057 0.000 0.966 21 S CA -0.224 57.992 58.200 0.026 0.000 0.911 21 S CB 0.214 63.413 63.200 -0.002 0.000 0.780 21 S HN 0.207 nan 8.310 nan 0.000 0.514 22 L N 2.594 123.875 121.223 0.097 0.000 2.578 22 L HA 0.019 4.358 4.340 -0.000 0.000 0.279 22 L C 0.590 177.499 176.870 0.065 0.000 1.227 22 L CA 0.381 55.286 54.840 0.109 0.000 0.900 22 L CB -0.214 41.920 42.059 0.124 0.000 1.144 22 L HN 0.408 nan 8.230 nan 0.000 0.496 23 N N 0.213 118.947 118.700 0.057 0.000 2.800 23 N HA -0.177 4.562 4.740 -0.000 0.000 0.250 23 N C -0.677 174.854 175.510 0.035 0.000 1.078 23 N CA 0.599 53.674 53.050 0.040 0.000 0.804 23 N CB -0.607 37.900 38.487 0.033 0.000 1.135 23 N HN 0.552 nan 8.380 nan 0.000 0.565 24 S N 0.005 115.728 115.700 0.038 0.000 2.600 24 S HA 0.571 5.041 4.470 -0.000 0.000 0.300 24 S C -2.458 172.161 174.600 0.033 0.000 1.087 24 S CA -1.078 57.140 58.200 0.031 0.000 0.965 24 S CB 2.212 65.429 63.200 0.028 0.000 1.089 24 S HN -0.041 nan 8.310 nan 0.000 0.496 25 P HA 0.277 nan 4.420 nan 0.000 0.271 25 P C -0.825 176.497 177.300 0.036 0.000 1.216 25 P CA -0.221 62.899 63.100 0.033 0.000 0.776 25 P CB 0.521 32.239 31.700 0.030 0.000 0.881 26 V N 0.558 120.497 119.914 0.043 0.000 3.130 26 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 26 V C -0.743 175.387 176.094 0.061 0.000 1.158 26 V CA -1.025 61.304 62.300 0.048 0.000 1.029 26 V CB 2.500 34.346 31.823 0.039 0.000 1.057 26 V HN 0.226 nan 8.190 nan 0.000 0.436 27 I N 3.134 123.750 120.570 0.077 0.000 2.436 27 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 27 I C -0.901 175.259 176.117 0.072 0.000 1.010 27 I CA -0.624 60.729 61.300 0.088 0.000 1.098 27 I CB 1.728 39.801 38.000 0.121 0.000 1.266 27 I HN 0.493 nan 8.210 nan 0.000 0.434 28 I N 5.331 125.927 120.570 0.043 0.000 2.418 28 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 28 I C -0.021 176.027 176.117 -0.114 0.000 1.008 28 I CA -1.039 60.243 61.300 -0.029 0.000 1.104 28 I CB 1.631 39.649 38.000 0.030 0.000 1.264 28 I HN 0.444 nan 8.210 nan 0.000 0.438 29 K N 7.076 127.212 120.400 -0.441 0.000 2.206 29 K HA 0.697 5.016 4.320 -0.000 0.000 0.264 29 K C -1.303 175.156 176.600 -0.235 0.000 0.967 29 K CA -0.275 55.738 56.287 -0.456 0.000 0.844 29 K CB 1.117 32.987 32.500 -1.049 0.000 1.099 29 K HN 0.565 nan 8.250 nan 0.000 0.441 30 L N 3.153 124.344 121.223 -0.052 0.000 2.332 30 L HA 0.498 4.837 4.340 -0.000 0.000 0.269 30 L C 0.241 177.110 176.870 -0.002 0.000 1.016 30 L CA -1.348 53.493 54.840 0.001 0.000 0.809 30 L CB 1.528 43.652 42.059 0.109 0.000 1.280 30 L HN 0.603 nan 8.230 nan 0.000 0.447 31 K N 0.296 120.699 120.400 0.005 0.000 2.414 31 K HA 0.260 4.580 4.320 -0.000 0.000 0.272 31 K C 0.796 177.408 176.600 0.021 0.000 0.993 31 K CA 0.838 57.131 56.287 0.011 0.000 0.964 31 K CB 0.335 32.841 32.500 0.011 0.000 0.925 31 K HN 0.893 nan 8.250 nan 0.000 0.487 32 G N 1.792 110.602 108.800 0.017 0.000 2.157 32 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 32 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 32 G C 0.312 175.221 174.900 0.014 0.000 0.979 32 G CA 0.429 45.540 45.100 0.018 0.000 0.650 32 G HN 0.901 nan 8.290 nan 0.000 0.529 33 D N -1.716 118.690 120.400 0.009 0.000 2.876 33 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 33 D C 0.980 177.266 176.300 -0.022 0.000 1.014 33 D CA 1.799 55.797 54.000 -0.003 0.000 1.012 33 D CB -0.736 40.062 40.800 -0.003 0.000 1.080 33 D HN 0.941 nan 8.370 nan 0.000 0.438 34 R N 1.003 121.503 120.500 -0.000 0.000 2.594 34 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 34 R C 0.359 176.613 176.300 -0.077 0.000 1.074 34 R CA 0.105 56.178 56.100 -0.046 0.000 1.105 34 R CB 0.849 31.203 30.300 0.090 0.000 1.008 34 R HN 0.311 nan 8.270 nan 0.000 0.472 35 E N 2.284 122.301 120.200 -0.306 0.000 2.272 35 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 35 E C -1.491 174.780 176.600 -0.547 0.000 0.877 35 E CA -0.588 55.668 56.400 -0.240 0.000 0.755 35 E CB 0.995 30.603 29.700 -0.154 0.000 1.192 35 E HN 0.304 nan 8.360 nan 0.000 0.422 36 F N 1.745 121.664 119.950 -0.051 0.000 2.603 36 F HA 0.613 5.140 4.527 -0.000 0.000 0.317 36 F C -0.051 175.736 175.800 -0.021 0.000 1.066 36 F CA -0.845 57.137 58.000 -0.031 0.000 0.941 36 F CB 2.025 41.007 39.000 -0.030 0.000 1.291 36 F HN 0.325 nan 8.300 nan 0.000 0.472 37 R N 0.672 121.269 120.500 0.162 0.000 2.725 37 R HA 0.877 5.216 4.340 -0.000 0.000 0.277 37 R C -0.671 175.687 176.300 0.097 0.000 0.987 37 R CA -1.301 54.858 56.100 0.099 0.000 0.901 37 R CB 2.436 32.768 30.300 0.053 0.000 1.207 37 R HN 0.938 nan 8.270 nan 0.000 0.463 38 G N 0.331 109.175 108.800 0.073 0.000 2.320 38 G HA2 0.300 4.260 3.960 -0.000 0.000 0.296 38 G HA3 0.300 4.260 3.960 -0.000 0.000 0.296 38 G C -1.754 173.175 174.900 0.048 0.000 1.306 38 G CA -0.725 44.411 45.100 0.060 0.000 0.836 38 G HN 0.278 nan 8.290 nan 0.000 0.517 39 V N 0.801 120.740 119.914 0.042 0.000 2.432 39 V HA 0.455 4.574 4.120 -0.000 0.000 0.275 39 V C 0.330 176.450 176.094 0.043 0.000 1.043 39 V CA -0.566 61.757 62.300 0.039 0.000 0.925 39 V CB 1.228 33.071 31.823 0.033 0.000 0.985 39 V HN 0.723 nan 8.190 nan 0.000 0.466 40 L N 6.843 128.097 121.223 0.050 0.000 2.433 40 L HA 0.297 4.636 4.340 -0.000 0.000 0.275 40 L C 1.096 178.011 176.870 0.075 0.000 1.128 40 L CA 0.724 55.605 54.840 0.067 0.000 0.875 40 L CB 0.344 42.448 42.059 0.076 0.000 1.171 40 L HN 0.500 nan 8.230 nan 0.000 0.463 41 K N 2.405 122.846 120.400 0.070 0.000 2.335 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.195 41 K C 0.141 176.773 176.600 0.054 0.000 1.058 41 K CA 0.808 57.127 56.287 0.052 0.000 0.988 41 K CB 0.159 32.678 32.500 0.030 0.000 0.880 41 K HN 0.768 nan 8.250 nan 0.000 0.513 42 S N -0.500 115.251 115.700 0.084 0.000 2.627 42 S HA 0.640 5.110 4.470 -0.000 0.000 0.268 42 S C -1.103 173.583 174.600 0.144 0.000 1.130 42 S CA -1.149 57.072 58.200 0.035 0.000 0.819 42 S CB 0.841 64.006 63.200 -0.057 0.000 1.100 42 S HN 0.135 nan 8.310 nan 0.000 0.465 43 F N -0.706 119.241 119.950 -0.005 0.000 2.779 43 F HA 0.913 5.440 4.527 -0.000 0.000 0.316 43 F C -1.444 174.350 175.800 -0.009 0.000 1.164 43 F CA -0.765 57.232 58.000 -0.006 0.000 0.924 43 F CB 0.443 39.440 39.000 -0.006 0.000 1.348 43 F HN 0.817 nan 8.300 nan 0.000 0.467 44 D N 0.364 120.865 120.400 0.169 0.000 2.714 44 D HA 0.302 4.942 4.640 -0.000 0.000 0.278 44 D C 0.695 177.072 176.300 0.129 0.000 1.102 44 D CA -0.554 53.468 54.000 0.036 0.000 1.108 44 D CB 0.749 41.558 40.800 0.015 0.000 1.444 44 D HN 0.933 nan 8.370 nan 0.000 0.568 45 L N -1.851 119.337 121.223 -0.058 0.000 2.456 45 L HA 0.088 4.427 4.340 -0.000 0.000 0.224 45 L C 0.639 177.378 176.870 -0.218 0.000 1.148 45 L CA 0.977 55.743 54.840 -0.124 0.000 0.825 45 L CB -0.626 41.306 42.059 -0.211 0.000 0.937 45 L HN 0.304 nan 8.230 nan 0.000 0.450 46 H N 0.331 119.442 119.070 0.068 0.000 2.539 46 H HA 0.175 4.731 4.556 -0.000 0.000 0.269 46 H C 1.273 176.629 175.328 0.047 0.000 0.980 46 H CA 0.502 56.577 56.048 0.044 0.000 1.152 46 H CB 0.484 30.262 29.762 0.027 0.000 1.407 46 H HN 0.389 nan 8.280 nan 0.000 0.564 47 M N 0.423 120.105 119.600 0.136 0.000 2.939 47 M HA -0.255 4.225 4.480 -0.000 0.000 0.202 47 M C -0.811 175.552 176.300 0.105 0.000 0.592 47 M CA 0.252 55.617 55.300 0.107 0.000 0.749 47 M CB -1.408 31.221 32.600 0.049 0.000 2.692 47 M HN 0.265 nan 8.290 nan 0.000 0.382 48 N N 0.709 119.488 118.700 0.132 0.000 2.453 48 N HA 0.564 5.304 4.740 -0.000 0.000 0.253 48 N C -0.726 174.844 175.510 0.101 0.000 1.252 48 N CA 0.268 53.371 53.050 0.087 0.000 0.917 48 N CB 0.557 39.096 38.487 0.088 0.000 1.117 48 N HN 0.287 nan 8.380 nan 0.000 0.442 49 L N 0.435 121.691 121.223 0.055 0.000 2.424 49 L HA 0.620 4.960 4.340 -0.000 0.000 0.258 49 L C -1.095 175.794 176.870 0.031 0.000 0.995 49 L CA -1.148 53.737 54.840 0.074 0.000 0.821 49 L CB 1.902 43.989 42.059 0.045 0.000 1.383 49 L HN 0.178 nan 8.230 nan 0.000 0.410 50 V N 2.897 122.837 119.914 0.044 0.000 2.448 50 V HA 0.543 4.662 4.120 -0.000 0.000 0.295 50 V C -0.276 175.833 176.094 0.025 0.000 1.025 50 V CA -0.362 61.948 62.300 0.017 0.000 0.859 50 V CB 2.026 33.857 31.823 0.013 0.000 0.988 50 V HN 0.466 nan 8.190 nan 0.000 0.431 51 L N 4.044 125.274 121.223 0.010 0.000 2.354 51 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 51 L C -0.490 176.393 176.870 0.022 0.000 1.005 51 L CA -0.757 54.095 54.840 0.021 0.000 0.819 51 L CB 2.306 44.377 42.059 0.020 0.000 1.311 51 L HN 0.507 nan 8.230 nan 0.000 0.423 52 N N 0.710 119.427 118.700 0.028 0.000 2.430 52 N HA 0.218 4.957 4.740 -0.000 0.000 0.298 52 N C -0.596 174.933 175.510 0.032 0.000 1.130 52 N CA -0.350 52.715 53.050 0.026 0.000 0.894 52 N CB 1.242 39.743 38.487 0.023 0.000 1.209 52 N HN 0.520 nan 8.380 nan 0.000 0.503 53 D N -0.845 119.573 120.400 0.030 0.000 2.701 53 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 53 D C -0.495 175.832 176.300 0.045 0.000 1.155 53 D CA 0.624 54.644 54.000 0.033 0.000 0.649 53 D CB -0.891 39.925 40.800 0.028 0.000 1.050 53 D HN 0.577 nan 8.370 nan 0.000 0.425 54 A N 0.402 123.256 122.820 0.057 0.000 2.322 54 A HA 0.525 4.845 4.320 -0.000 0.000 0.269 54 A C 0.523 178.167 177.584 0.101 0.000 1.094 54 A CA -0.053 52.038 52.037 0.089 0.000 0.807 54 A CB 1.089 20.151 19.000 0.103 0.000 1.047 54 A HN 0.172 nan 8.150 nan 0.000 0.487 55 E N 0.062 120.332 120.200 0.117 0.000 2.340 55 E HA 0.370 4.720 4.350 -0.000 0.000 0.273 55 E C -1.236 175.384 176.600 0.033 0.000 0.891 55 E CA -0.639 55.803 56.400 0.071 0.000 0.757 55 E CB 2.346 32.060 29.700 0.023 0.000 1.231 55 E HN 0.746 nan 8.360 nan 0.000 0.439 56 E N 2.381 122.532 120.200 -0.083 0.000 2.175 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 56 E C -1.338 175.087 176.600 -0.291 0.000 0.969 56 E CA -0.666 55.479 56.400 -0.424 0.000 0.796 56 E CB 0.859 30.272 29.700 -0.478 0.000 1.104 56 E HN 0.206 nan 8.360 nan 0.000 0.395 57 L N 3.466 124.493 121.223 -0.326 0.000 2.331 57 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 57 L C -0.599 176.162 176.870 -0.181 0.000 1.022 57 L CA -0.269 54.458 54.840 -0.188 0.000 0.812 57 L CB 1.821 43.804 42.059 -0.127 0.000 1.257 57 L HN 0.601 nan 8.230 nan 0.000 0.435 58 E N 1.099 121.230 120.200 -0.116 0.000 2.281 58 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 58 E C -1.038 175.527 176.600 -0.059 0.000 0.893 58 E CA -0.375 55.970 56.400 -0.092 0.000 0.798 58 E CB 0.899 30.548 29.700 -0.085 0.000 1.245 58 E HN 0.534 nan 8.360 nan 0.000 0.410 59 D N 3.877 124.249 120.400 -0.047 0.000 2.701 59 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 59 D C 0.732 177.015 176.300 -0.028 0.000 1.155 59 D CA 2.417 56.398 54.000 -0.030 0.000 0.649 59 D CB -1.104 39.681 40.800 -0.025 0.000 1.050 59 D HN 0.973 nan 8.370 nan 0.000 0.425 60 G N -0.618 108.163 108.800 -0.032 0.000 2.184 60 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 60 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 60 G C 0.174 175.056 174.900 -0.029 0.000 0.975 60 G CA 0.547 45.632 45.100 -0.026 0.000 0.642 60 G HN 0.607 nan 8.290 nan 0.000 0.536 61 E N -0.216 119.962 120.200 -0.037 0.000 2.191 61 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 61 E C 0.293 176.865 176.600 -0.048 0.000 0.972 61 E CA -0.602 55.776 56.400 -0.035 0.000 0.804 61 E CB 1.655 31.336 29.700 -0.032 0.000 1.110 61 E HN 0.182 nan 8.360 nan 0.000 0.394 62 V N 4.492 124.383 119.914 -0.039 0.000 2.439 62 V HA 0.061 4.180 4.120 -0.000 0.000 0.271 62 V C 1.225 177.292 176.094 -0.044 0.000 1.040 62 V CA 0.819 63.092 62.300 -0.045 0.000 1.002 62 V CB 0.652 32.459 31.823 -0.026 0.000 1.000 62 V HN 0.978 nan 8.190 nan 0.000 0.477 63 T N 2.365 116.882 114.554 -0.062 0.000 3.044 63 T HA 0.236 4.585 4.350 -0.000 0.000 0.250 63 T C 0.643 175.324 174.700 -0.031 0.000 1.081 63 T CA -0.058 62.014 62.100 -0.047 0.000 1.040 63 T CB 0.320 69.152 68.868 -0.060 0.000 0.962 63 T HN 0.514 nan 8.240 nan 0.000 0.506 64 R N -0.059 120.423 120.500 -0.030 0.000 2.594 64 R HA 0.555 4.895 4.340 -0.000 0.000 0.265 64 R C -2.008 174.303 176.300 0.018 0.000 1.070 64 R CA -0.731 55.369 56.100 0.001 0.000 0.909 64 R CB 1.425 31.736 30.300 0.018 0.000 1.243 64 R HN -0.016 nan 8.270 nan 0.000 0.455 65 R N 3.622 124.138 120.500 0.027 0.000 2.265 65 R HA 0.341 4.681 4.340 -0.000 0.000 0.328 65 R C 0.330 176.659 176.300 0.048 0.000 0.969 65 R CA -0.186 55.936 56.100 0.035 0.000 0.832 65 R CB 1.050 31.364 30.300 0.024 0.000 1.139 65 R HN 0.538 nan 8.270 nan 0.000 0.457 66 L N 2.113 123.377 121.223 0.070 0.000 2.607 66 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 66 L C 1.331 178.229 176.870 0.047 0.000 1.123 66 L CA 0.256 55.139 54.840 0.071 0.000 0.890 66 L CB -0.315 41.813 42.059 0.116 0.000 1.103 66 L HN 0.981 nan 8.230 nan 0.000 0.468 67 G N 0.874 109.699 108.800 0.040 0.000 2.611 67 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 67 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 67 G C 0.151 175.067 174.900 0.026 0.000 1.233 67 G CA 0.243 45.360 45.100 0.029 0.000 0.993 67 G HN 0.195 nan 8.290 nan 0.000 0.553 68 T N 0.497 115.062 114.554 0.017 0.000 2.817 68 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 68 T C -0.210 174.492 174.700 0.004 0.000 0.964 68 T CA 0.500 62.607 62.100 0.012 0.000 1.085 68 T CB 1.502 70.375 68.868 0.008 0.000 0.921 68 T HN 1.488 nan 8.240 nan 0.000 0.502 69 V N 4.867 124.778 119.914 -0.005 0.000 2.971 69 V HA 0.675 4.794 4.120 -0.000 0.000 0.309 69 V C -1.489 174.580 176.094 -0.042 0.000 1.130 69 V CA -1.054 61.230 62.300 -0.027 0.000 0.964 69 V CB 2.246 34.044 31.823 -0.042 0.000 1.029 69 V HN 0.823 nan 8.190 nan 0.000 0.427 70 L N 6.227 127.420 121.223 -0.051 0.000 2.305 70 L HA 0.660 4.999 4.340 -0.000 0.000 0.284 70 L C -0.951 175.867 176.870 -0.087 0.000 1.013 70 L CA -0.501 54.310 54.840 -0.049 0.000 0.819 70 L CB 1.303 43.343 42.059 -0.030 0.000 1.227 70 L HN 0.672 nan 8.230 nan 0.000 0.417 71 I N 5.290 125.798 120.570 -0.103 0.000 2.354 71 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 71 I C 0.177 176.245 176.117 -0.081 0.000 0.989 71 I CA -0.524 60.687 61.300 -0.148 0.000 1.188 71 I CB 1.504 39.375 38.000 -0.215 0.000 1.342 71 I HN 0.595 nan 8.210 nan 0.000 0.457 72 R N 4.702 125.156 120.500 -0.075 0.000 2.370 72 R HA 0.151 4.491 4.340 -0.000 0.000 0.309 72 R C 1.233 177.517 176.300 -0.027 0.000 1.059 72 R CA 0.203 56.280 56.100 -0.039 0.000 0.981 72 R CB 0.933 31.208 30.300 -0.041 0.000 0.972 72 R HN 0.902 nan 8.270 nan 0.000 0.437 73 G N 3.518 112.324 108.800 0.009 0.000 2.507 73 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 73 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 73 G C 0.856 175.764 174.900 0.014 0.000 1.119 73 G CA 1.055 46.170 45.100 0.024 0.000 0.751 73 G HN 0.909 nan 8.290 nan 0.000 0.574 74 D N 0.262 120.667 120.400 0.009 0.000 2.371 74 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 74 D C 1.600 177.897 176.300 -0.003 0.000 0.986 74 D CA 0.390 54.393 54.000 0.006 0.000 0.899 74 D CB -0.599 40.201 40.800 0.000 0.000 0.902 74 D HN 0.307 nan 8.370 nan 0.000 0.530 75 N N 0.034 118.724 118.700 -0.016 0.000 2.422 75 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 75 N C 0.395 175.892 175.510 -0.021 0.000 1.080 75 N CA 0.002 53.040 53.050 -0.019 0.000 0.893 75 N CB 0.974 39.440 38.487 -0.036 0.000 0.973 75 N HN 0.309 nan 8.380 nan 0.000 0.456 76 I N 1.088 121.644 120.570 -0.024 0.000 2.529 76 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 76 I C 1.404 177.510 176.117 -0.018 0.000 1.082 76 I CA -0.291 60.990 61.300 -0.033 0.000 1.406 76 I CB 1.549 39.530 38.000 -0.030 0.000 1.405 76 I HN -0.234 nan 8.210 nan 0.000 0.548 77 V N 5.982 125.869 119.914 -0.045 0.000 2.490 77 V HA 0.027 4.146 4.120 -0.000 0.000 0.238 77 V C -0.236 175.913 176.094 0.093 0.000 1.056 77 V CA 0.760 63.066 62.300 0.011 0.000 1.075 77 V CB -0.133 31.686 31.823 -0.006 0.000 0.746 77 V HN 0.784 nan 8.190 nan 0.000 0.479 78 Y N -1.935 118.372 120.300 0.013 0.000 2.638 78 Y HA 0.790 5.340 4.550 -0.000 0.000 0.335 78 Y C -1.284 174.617 175.900 0.002 0.000 1.155 78 Y CA -2.250 55.851 58.100 0.002 0.000 1.046 78 Y CB 1.107 39.568 38.460 0.001 0.000 1.303 78 Y HN -0.018 nan 8.280 nan 0.000 0.460 79 I N 3.067 123.802 120.570 0.275 0.000 2.466 79 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 79 I C -0.654 175.584 176.117 0.201 0.000 1.026 79 I CA -0.668 60.733 61.300 0.167 0.000 1.078 79 I CB 2.195 40.216 38.000 0.034 0.000 1.249 79 I HN 0.856 nan 8.210 nan 0.000 0.429 80 S N 4.887 120.709 115.700 0.203 0.000 2.704 80 S HA 0.722 5.192 4.470 -0.000 0.000 0.296 80 S C -0.681 173.965 174.600 0.077 0.000 1.138 80 S CA -0.999 57.272 58.200 0.119 0.000 0.875 80 S CB 2.219 65.489 63.200 0.117 0.000 1.151 80 S HN 0.529 nan 8.310 nan 0.000 0.500 81 R N 0.311 120.837 120.500 0.044 0.000 2.390 81 R HA 0.635 4.975 4.340 -0.000 0.000 0.291 81 R C 0.578 176.901 176.300 0.039 0.000 1.070 81 R CA 0.542 56.662 56.100 0.034 0.000 1.014 81 R CB 0.342 30.653 30.300 0.018 0.000 1.007 81 R HN 0.967 nan 8.270 nan 0.000 0.466 82 G N 2.189 111.012 108.800 0.038 0.000 2.535 82 G HA2 0.243 4.202 3.960 -0.000 0.000 0.303 82 G HA3 0.243 4.202 3.960 -0.000 0.000 0.303 82 G C -1.063 173.853 174.900 0.027 0.000 1.237 82 G CA -0.904 44.218 45.100 0.037 0.000 0.986 82 G HN 0.699 nan 8.290 nan 0.000 0.494 83 K N -0.163 120.252 120.400 0.024 0.000 2.419 83 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 83 K C -0.380 176.231 176.600 0.017 0.000 1.056 83 K CA -0.229 56.069 56.287 0.018 0.000 1.035 83 K CB 0.530 33.039 32.500 0.015 0.000 0.921 83 K HN 0.468 nan 8.250 nan 0.000 0.472 84 L N 0.000 121.232 121.223 0.014 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.848 54.840 0.014 0.000 0.813 84 L CB 0.000 42.068 42.059 0.016 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502