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_F DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.296 177.300 -0.007 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 3 P CB 0.000 31.694 31.700 -0.010 0.000 0.000 4 R N 2.042 122.539 120.500 -0.005 0.000 2.474 4 R HA 0.430 4.748 4.340 -0.037 0.000 0.295 4 R C -1.976 174.314 176.300 -0.016 0.000 0.980 4 R CA -1.672 54.425 56.100 -0.005 0.000 0.934 4 R CB 0.668 30.971 30.300 0.004 0.000 1.101 4 R HN 0.156 nan 8.270 nan 0.000 0.469 5 P HA -0.218 nan 4.420 nan 0.000 0.217 5 P C 1.121 178.384 177.300 -0.062 0.000 1.162 5 P CA 1.499 64.580 63.100 -0.032 0.000 0.901 5 P CB 0.143 31.832 31.700 -0.018 0.000 0.793 6 L N -1.280 119.918 121.223 -0.043 0.000 2.191 6 L HA -0.203 4.115 4.340 -0.037 0.000 0.212 6 L C 1.863 178.691 176.870 -0.070 0.000 1.103 6 L CA 1.445 56.247 54.840 -0.064 0.000 0.769 6 L CB -0.880 41.216 42.059 0.060 0.000 0.908 6 L HN -0.020 nan 8.230 nan 0.000 0.438 7 D N -0.572 119.814 120.400 -0.023 0.000 2.097 7 D HA -0.150 4.468 4.640 -0.037 0.000 0.197 7 D C 2.274 178.552 176.300 -0.036 0.000 0.984 7 D CA 0.977 54.973 54.000 -0.006 0.000 0.826 7 D CB -0.115 40.687 40.800 0.003 0.000 0.973 7 D HN 0.002 nan 8.370 nan 0.000 0.460 8 V N 0.664 120.545 119.914 -0.055 0.000 2.490 8 V HA -0.181 3.917 4.120 -0.037 0.000 0.250 8 V C 2.234 178.273 176.094 -0.092 0.000 1.061 8 V CA 0.880 63.145 62.300 -0.057 0.000 1.064 8 V CB -0.299 31.494 31.823 -0.050 0.000 0.670 8 V HN 0.172 nan 8.190 nan 0.000 0.461 9 L N 0.769 121.886 121.223 -0.178 0.000 2.027 9 L HA -0.136 4.182 4.340 -0.037 0.000 0.206 9 L C 2.371 179.106 176.870 -0.225 0.000 1.074 9 L CA 1.954 56.620 54.840 -0.291 0.000 0.745 9 L CB -1.092 40.600 42.059 -0.611 0.000 0.898 9 L HN 0.374 nan 8.230 nan 0.000 0.433 10 N N 0.366 118.968 118.700 -0.164 0.000 2.104 10 N HA -0.236 4.482 4.740 -0.037 0.000 0.190 10 N C 1.795 177.330 175.510 0.042 0.000 1.024 10 N CA 1.261 54.355 53.050 0.073 0.000 0.853 10 N CB -0.059 38.527 38.487 0.164 0.000 1.008 10 N HN 0.317 nan 8.380 nan 0.000 0.424 11 R N -0.294 120.208 120.500 0.004 0.000 2.395 11 R HA 0.081 4.399 4.340 -0.037 0.000 0.203 11 R C 0.779 177.081 176.300 0.004 0.000 1.076 11 R CA 0.477 56.581 56.100 0.006 0.000 1.059 11 R CB 0.125 30.422 30.300 -0.004 0.000 0.860 11 R HN 0.130 nan 8.270 nan 0.000 0.476 12 S N -0.379 115.321 115.700 0.001 0.000 2.733 12 S HA 0.216 4.664 4.470 -0.037 0.000 0.247 12 S C 0.079 174.694 174.600 0.025 0.000 1.043 12 S CA -0.489 57.714 58.200 0.005 0.000 1.066 12 S CB 0.634 63.827 63.200 -0.013 0.000 1.045 12 S HN 0.131 nan 8.310 nan 0.000 0.586 13 L N 2.691 123.943 121.223 0.048 0.000 2.584 13 L HA 0.120 4.438 4.340 -0.037 0.000 0.272 13 L C 0.827 177.725 176.870 0.047 0.000 1.195 13 L CA 0.602 55.483 54.840 0.069 0.000 0.920 13 L CB 0.111 42.228 42.059 0.097 0.000 1.173 13 L HN 0.316 nan 8.230 nan 0.000 0.489 14 K N -0.472 119.953 120.400 0.043 0.000 3.606 14 K HA -0.137 4.161 4.320 -0.037 0.000 0.255 14 K C 0.213 176.830 176.600 0.028 0.000 1.053 14 K CA 0.865 57.172 56.287 0.033 0.000 1.054 14 K CB -1.035 31.482 32.500 0.028 0.000 1.288 14 K HN 0.727 nan 8.250 nan 0.000 0.553 15 S N 1.379 117.095 115.700 0.027 0.000 2.654 15 S HA 0.577 5.025 4.470 -0.037 0.000 0.283 15 S C -2.404 172.213 174.600 0.028 0.000 1.180 15 S CA -1.347 56.867 58.200 0.024 0.000 1.021 15 S CB 1.583 64.794 63.200 0.019 0.000 1.018 15 S HN -0.025 nan 8.310 nan 0.000 0.532 16 P HA 0.308 nan 4.420 nan 0.000 0.269 16 P C -0.418 176.906 177.300 0.039 0.000 1.215 16 P CA -0.269 62.852 63.100 0.035 0.000 0.780 16 P CB 0.739 32.459 31.700 0.033 0.000 0.898 17 V N -0.505 119.439 119.914 0.051 0.000 3.216 17 V HA 0.618 4.716 4.120 -0.037 0.000 0.302 17 V C -0.781 175.364 176.094 0.084 0.000 1.286 17 V CA -1.109 61.227 62.300 0.061 0.000 1.048 17 V CB 1.993 33.848 31.823 0.052 0.000 1.081 17 V HN 0.326 nan 8.190 nan 0.000 0.442 18 I N 1.534 122.169 120.570 0.109 0.000 2.436 18 I HA 0.688 4.836 4.170 -0.037 0.000 0.289 18 I C -0.841 175.357 176.117 0.134 0.000 1.010 18 I CA -0.991 60.389 61.300 0.133 0.000 1.098 18 I CB 2.030 40.128 38.000 0.163 0.000 1.266 18 I HN 0.474 nan 8.210 nan 0.000 0.434 19 V N 6.242 126.207 119.914 0.086 0.000 2.555 19 V HA 0.523 4.620 4.120 -0.037 0.000 0.302 19 V C -0.039 175.984 176.094 -0.119 0.000 1.038 19 V CA -0.738 61.556 62.300 -0.011 0.000 0.887 19 V CB 2.105 33.923 31.823 -0.007 0.000 0.991 19 V HN 0.657 nan 8.190 nan 0.000 0.434 20 R N 4.156 124.406 120.500 -0.417 0.000 2.393 20 R HA 0.620 4.938 4.340 -0.037 0.000 0.315 20 R C -1.238 174.879 176.300 -0.305 0.000 0.952 20 R CA -0.525 55.296 56.100 -0.465 0.000 0.842 20 R CB 1.351 31.063 30.300 -0.980 0.000 1.163 20 R HN 0.702 nan 8.270 nan 0.000 0.450 21 L N 3.109 124.257 121.223 -0.125 0.000 2.416 21 L HA 0.436 4.753 4.340 -0.037 0.000 0.262 21 L C 0.656 177.488 176.870 -0.062 0.000 1.093 21 L CA -0.965 53.834 54.840 -0.068 0.000 0.801 21 L CB 0.652 42.716 42.059 0.009 0.000 1.191 21 L HN 0.313 nan 8.230 nan 0.000 0.459 22 K N 1.233 121.609 120.400 -0.040 0.000 2.489 22 K HA 0.139 4.437 4.320 -0.037 0.000 0.278 22 K C 0.927 177.519 176.600 -0.014 0.000 1.000 22 K CA 0.791 57.064 56.287 -0.025 0.000 1.012 22 K CB 0.271 32.763 32.500 -0.014 0.000 0.903 22 K HN 0.963 nan 8.250 nan 0.000 0.485 23 G N 1.176 109.970 108.800 -0.011 0.000 2.175 23 G HA2 -0.264 3.673 3.960 -0.037 0.000 0.244 23 G HA3 -0.264 3.673 3.960 -0.037 0.000 0.244 23 G C 0.722 175.618 174.900 -0.007 0.000 0.982 23 G CA 0.422 45.519 45.100 -0.005 0.000 0.641 23 G HN 1.148 nan 8.290 nan 0.000 0.527 24 G N -0.297 108.493 108.800 -0.016 0.000 2.981 24 G HA2 -0.119 3.818 3.960 -0.037 0.000 0.198 24 G HA3 -0.119 3.818 3.960 -0.037 0.000 0.198 24 G C 0.415 175.300 174.900 -0.024 0.000 1.806 24 G CA 0.451 45.540 45.100 -0.019 0.000 1.374 24 G HN 1.150 nan 8.290 nan 0.000 0.555 25 R N 2.395 122.889 120.500 -0.011 0.000 3.411 25 R HA 0.074 4.392 4.340 -0.037 0.000 0.241 25 R C -0.161 176.153 176.300 0.023 0.000 0.689 25 R CA 1.043 57.141 56.100 -0.003 0.000 1.022 25 R CB -0.171 30.174 30.300 0.074 0.000 0.958 25 R HN 0.578 nan 8.270 nan 0.000 0.361 26 E N 2.129 122.303 120.200 -0.043 0.000 2.207 26 E HA 0.379 4.707 4.350 -0.037 0.000 0.270 26 E C -0.983 175.593 176.600 -0.040 0.000 0.927 26 E CA -0.660 55.742 56.400 0.002 0.000 0.799 26 E CB 1.184 30.869 29.700 -0.025 0.000 1.172 26 E HN 0.209 nan 8.360 nan 0.000 0.404 27 F N 0.859 120.785 119.950 -0.039 0.000 2.579 27 F HA 0.532 5.035 4.527 -0.040 0.000 0.324 27 F C -0.077 175.721 175.800 -0.004 0.000 1.058 27 F CA -0.705 57.284 58.000 -0.019 0.000 0.944 27 F CB 1.861 40.849 39.000 -0.020 0.000 1.245 27 F HN 0.152 nan 8.300 nan 0.000 0.477 28 R N 1.041 121.647 120.500 0.177 0.000 2.500 28 R HA 0.684 5.002 4.340 -0.037 0.000 0.299 28 R C -0.594 175.773 176.300 0.113 0.000 1.038 28 R CA -0.719 55.449 56.100 0.113 0.000 0.903 28 R CB 1.803 32.138 30.300 0.058 0.000 1.177 28 R HN 0.897 nan 8.270 nan 0.000 0.455 29 G N 0.438 109.299 108.800 0.101 0.000 2.554 29 G HA2 0.231 4.168 3.960 -0.037 0.000 0.306 29 G HA3 0.231 4.168 3.960 -0.037 0.000 0.306 29 G C -1.212 173.724 174.900 0.060 0.000 1.320 29 G CA -0.538 44.610 45.100 0.081 0.000 0.800 29 G HN 0.250 nan 8.290 nan 0.000 0.481 30 T N 1.161 115.745 114.554 0.050 0.000 2.780 30 T HA 0.366 4.694 4.350 -0.037 0.000 0.294 30 T C 0.053 174.777 174.700 0.040 0.000 0.949 30 T CA -0.145 61.980 62.100 0.041 0.000 1.074 30 T CB 1.322 70.211 68.868 0.035 0.000 0.910 30 T HN 0.522 nan 8.240 nan 0.000 0.501 31 L N 3.837 125.084 121.223 0.041 0.000 2.433 31 L HA 0.242 4.560 4.340 -0.037 0.000 0.284 31 L C 0.918 177.823 176.870 0.058 0.000 1.120 31 L CA 0.136 55.003 54.840 0.046 0.000 0.879 31 L CB -0.167 41.917 42.059 0.042 0.000 1.232 31 L HN 0.640 nan 8.230 nan 0.000 0.454 32 D N 2.689 123.120 120.400 0.052 0.000 2.137 32 D HA 0.187 4.805 4.640 -0.037 0.000 0.202 32 D C 0.681 177.020 176.300 0.065 0.000 0.970 32 D CA 1.303 55.332 54.000 0.048 0.000 0.837 32 D CB 0.398 41.216 40.800 0.029 0.000 0.981 32 D HN 0.649 nan 8.370 nan 0.000 0.475 33 G N -2.310 106.542 108.800 0.086 0.000 2.608 33 G HA2 0.503 4.440 3.960 -0.037 0.000 0.291 33 G HA3 0.503 4.440 3.960 -0.037 0.000 0.291 33 G C -1.751 173.263 174.900 0.189 0.000 1.425 33 G CA -0.406 44.754 45.100 0.100 0.000 0.787 33 G HN 0.234 nan 8.290 nan 0.000 0.484 34 Y N -1.177 119.118 120.300 -0.008 0.000 2.853 34 Y HA 0.822 5.354 4.550 -0.029 0.000 0.326 34 Y C -1.153 174.740 175.900 -0.011 0.000 1.384 34 Y CA -0.616 57.479 58.100 -0.008 0.000 1.077 34 Y CB 1.290 39.746 38.460 -0.006 0.000 1.395 34 Y HN 0.906 nan 8.280 nan 0.000 0.451 35 D N -0.892 119.544 120.400 0.059 0.000 2.825 35 D HA 0.316 4.934 4.640 -0.037 0.000 0.327 35 D C -0.050 176.277 176.300 0.045 0.000 1.277 35 D CA -0.588 53.369 54.000 -0.071 0.000 0.950 35 D CB 0.763 41.535 40.800 -0.047 0.000 1.438 35 D HN 0.391 nan 8.370 nan 0.000 0.526 36 I N 0.126 120.632 120.570 -0.107 0.000 2.053 36 I HA -0.280 3.868 4.170 -0.037 0.000 0.236 36 I C 2.223 178.282 176.117 -0.097 0.000 1.038 36 I CA 1.657 62.864 61.300 -0.154 0.000 1.304 36 I CB -1.184 36.598 38.000 -0.364 0.000 1.023 36 I HN 0.480 nan 8.210 nan 0.000 0.395 37 H N 0.008 119.102 119.070 0.042 0.000 2.466 37 H HA -0.194 4.339 4.556 -0.038 0.000 0.297 37 H C 1.675 177.028 175.328 0.043 0.000 1.113 37 H CA 1.575 57.643 56.048 0.033 0.000 1.273 37 H CB -0.396 29.376 29.762 0.018 0.000 1.371 37 H HN 0.427 nan 8.280 nan 0.000 0.528 38 M N -0.206 119.490 119.600 0.160 0.000 3.066 38 M HA -0.174 4.284 4.480 -0.037 0.000 0.234 38 M C -1.005 175.363 176.300 0.113 0.000 0.512 38 M CA -0.059 55.321 55.300 0.133 0.000 0.878 38 M CB -0.727 31.922 32.600 0.081 0.000 3.133 38 M HN 0.111 nan 8.290 nan 0.000 0.384 39 N N 1.436 120.212 118.700 0.127 0.000 2.371 39 N HA 0.651 5.368 4.740 -0.037 0.000 0.243 39 N C -0.417 175.140 175.510 0.079 0.000 1.287 39 N CA 0.338 53.434 53.050 0.075 0.000 0.911 39 N CB 0.607 39.137 38.487 0.071 0.000 1.142 39 N HN 0.457 nan 8.380 nan 0.000 0.451 40 L N -0.087 121.153 121.223 0.028 0.000 2.376 40 L HA 0.609 4.926 4.340 -0.037 0.000 0.258 40 L C -0.698 176.169 176.870 -0.004 0.000 1.013 40 L CA -1.121 53.740 54.840 0.034 0.000 0.822 40 L CB 2.088 44.147 42.059 -0.001 0.000 1.388 40 L HN 0.051 nan 8.230 nan 0.000 0.413 41 V N 2.592 122.515 119.914 0.015 0.000 2.604 41 V HA 0.583 4.681 4.120 -0.037 0.000 0.305 41 V C -0.481 175.612 176.094 -0.001 0.000 1.043 41 V CA -0.462 61.835 62.300 -0.005 0.000 0.888 41 V CB 2.189 34.017 31.823 0.009 0.000 0.995 41 V HN 0.475 nan 8.190 nan 0.000 0.429 42 L N 5.041 126.255 121.223 -0.016 0.000 2.438 42 L HA 0.580 4.898 4.340 -0.037 0.000 0.270 42 L C -0.712 176.170 176.870 0.020 0.000 0.972 42 L CA -0.364 54.479 54.840 0.005 0.000 0.831 42 L CB 2.096 44.153 42.059 -0.003 0.000 1.273 42 L HN 0.415 nan 8.230 nan 0.000 0.405 43 L N 1.318 122.559 121.223 0.030 0.000 2.416 43 L HA 0.340 4.657 4.340 -0.037 0.000 0.262 43 L C -0.221 176.676 176.870 0.045 0.000 1.093 43 L CA -0.637 54.222 54.840 0.033 0.000 0.801 43 L CB 0.748 42.824 42.059 0.027 0.000 1.191 43 L HN 0.606 nan 8.230 nan 0.000 0.459 44 D N 1.285 121.711 120.400 0.043 0.000 3.651 44 D HA -0.021 4.597 4.640 -0.037 0.000 0.191 44 D C -0.479 175.859 176.300 0.063 0.000 1.196 44 D CA 0.952 54.980 54.000 0.047 0.000 0.897 44 D CB -0.328 40.493 40.800 0.035 0.000 0.872 44 D HN 0.663 nan 8.370 nan 0.000 0.441 45 A N 2.292 125.166 122.820 0.090 0.000 2.479 45 A HA 0.756 5.054 4.320 -0.037 0.000 0.296 45 A C -0.535 177.115 177.584 0.109 0.000 1.121 45 A CA -0.906 51.207 52.037 0.127 0.000 0.743 45 A CB 1.665 20.793 19.000 0.213 0.000 1.323 45 A HN 0.240 nan 8.150 nan 0.000 0.415 46 E N 0.516 120.753 120.200 0.061 0.000 2.222 46 E HA 0.410 4.738 4.350 -0.037 0.000 0.267 46 E C -1.031 175.402 176.600 -0.278 0.000 0.884 46 E CA -0.633 55.730 56.400 -0.061 0.000 0.764 46 E CB 2.413 32.082 29.700 -0.051 0.000 1.169 46 E HN 0.680 nan 8.360 nan 0.000 0.413 47 E N 3.091 123.013 120.200 -0.464 0.000 2.313 47 E HA 0.290 4.618 4.350 -0.037 0.000 0.276 47 E C -0.858 175.487 176.600 -0.426 0.000 1.031 47 E CA -0.244 55.650 56.400 -0.843 0.000 0.857 47 E CB 0.624 29.909 29.700 -0.691 0.000 1.040 47 E HN 0.434 nan 8.360 nan 0.000 0.408 48 I N 4.854 125.199 120.570 -0.377 0.000 2.576 48 I HA 0.039 4.187 4.170 -0.037 0.000 0.279 48 I C 0.268 176.304 176.117 -0.136 0.000 1.114 48 I CA -0.552 60.635 61.300 -0.188 0.000 1.076 48 I CB 1.451 39.379 38.000 -0.120 0.000 1.212 48 I HN 0.512 nan 8.210 nan 0.000 0.472 49 Q N 3.943 123.677 119.800 -0.111 0.000 2.036 49 Q HA 0.090 4.408 4.340 -0.037 0.000 0.195 49 Q C 0.216 176.190 176.000 -0.044 0.000 0.971 49 Q CA 1.842 57.603 55.803 -0.069 0.000 0.826 49 Q CB 0.111 28.816 28.738 -0.056 0.000 0.896 49 Q HN 0.596 nan 8.270 nan 0.000 0.449 50 N N 0.614 119.289 118.700 -0.041 0.000 2.408 50 N HA 0.359 5.077 4.740 -0.037 0.000 0.257 50 N C -0.531 174.964 175.510 -0.025 0.000 1.064 50 N CA 0.446 53.480 53.050 -0.026 0.000 0.952 50 N CB 1.159 39.632 38.487 -0.023 0.000 1.093 50 N HN 0.332 nan 8.380 nan 0.000 0.490 51 G N 1.446 110.238 108.800 -0.013 0.000 2.415 51 G HA2 -0.074 3.864 3.960 -0.037 0.000 0.295 51 G HA3 -0.074 3.864 3.960 -0.037 0.000 0.295 51 G C 0.473 175.366 174.900 -0.012 0.000 0.616 51 G CA 0.800 45.896 45.100 -0.007 0.000 1.931 51 G HN 0.665 nan 8.290 nan 0.000 0.448 52 E N -0.115 120.071 120.200 -0.023 0.000 2.267 52 E HA 0.491 4.819 4.350 -0.037 0.000 0.110 52 E C -1.215 175.364 176.600 -0.035 0.000 1.938 52 E CA -0.362 56.024 56.400 -0.023 0.000 1.137 52 E CB 0.637 30.324 29.700 -0.023 0.000 1.617 52 E HN 0.315 nan 8.360 nan 0.000 0.744 53 V N 1.861 121.751 119.914 -0.040 0.000 2.653 53 V HA 0.289 4.386 4.120 -0.037 0.000 0.298 53 V C -0.067 175.993 176.094 -0.056 0.000 1.097 53 V CA -0.545 61.724 62.300 -0.051 0.000 0.908 53 V CB 1.580 33.382 31.823 -0.035 0.000 1.024 53 V HN 0.555 nan 8.190 nan 0.000 0.435 54 V N 4.236 124.102 119.914 -0.081 0.000 3.621 54 V HA 0.380 4.478 4.120 -0.037 0.000 0.263 54 V C 0.572 176.623 176.094 -0.072 0.000 1.272 54 V CA 0.693 62.947 62.300 -0.076 0.000 1.080 54 V CB -0.294 31.474 31.823 -0.093 0.000 0.816 54 V HN 0.966 nan 8.190 nan 0.000 0.451 55 R N -0.448 120.003 120.500 -0.082 0.000 2.993 55 R HA 0.424 4.742 4.340 -0.037 0.000 0.288 55 R C -1.939 174.329 176.300 -0.052 0.000 0.982 55 R CA -0.874 55.191 56.100 -0.059 0.000 0.832 55 R CB 1.073 31.340 30.300 -0.055 0.000 1.340 55 R HN 0.031 nan 8.270 nan 0.000 0.516 56 K N 0.543 120.932 120.400 -0.018 0.000 2.443 56 K HA 0.670 4.968 4.320 -0.037 0.000 0.251 56 K C -1.226 175.396 176.600 0.036 0.000 0.972 56 K CA -1.028 55.264 56.287 0.007 0.000 0.833 56 K CB 2.964 35.469 32.500 0.009 0.000 1.317 56 K HN 0.492 nan 8.250 nan 0.000 0.441 57 V N -1.325 118.626 119.914 0.063 0.000 2.624 57 V HA 0.294 4.391 4.120 -0.037 0.000 0.294 57 V C 0.891 177.024 176.094 0.066 0.000 1.077 57 V CA -0.837 61.507 62.300 0.074 0.000 0.905 57 V CB 1.014 32.908 31.823 0.118 0.000 1.025 57 V HN 0.967 nan 8.190 nan 0.000 0.440 58 G N 3.698 112.525 108.800 0.044 0.000 2.681 58 G HA2 -0.034 3.904 3.960 -0.037 0.000 0.224 58 G HA3 -0.034 3.904 3.960 -0.037 0.000 0.224 58 G C 0.580 175.503 174.900 0.038 0.000 1.100 58 G CA 1.627 46.749 45.100 0.036 0.000 0.743 58 G HN 1.846 nan 8.290 nan 0.000 0.612 59 S N -3.000 112.725 115.700 0.041 0.000 2.645 59 S HA 0.540 4.987 4.470 -0.037 0.000 0.268 59 S C -1.201 173.411 174.600 0.020 0.000 1.110 59 S CA -0.413 57.805 58.200 0.031 0.000 0.823 59 S CB 1.861 65.072 63.200 0.017 0.000 1.091 59 S HN 1.356 nan 8.310 nan 0.000 0.466 60 V N -2.100 117.806 119.914 -0.013 0.000 3.147 60 V HA 0.905 5.003 4.120 -0.037 0.000 0.299 60 V C -1.200 174.844 176.094 -0.083 0.000 1.302 60 V CA -0.886 61.380 62.300 -0.057 0.000 1.015 60 V CB 1.336 33.080 31.823 -0.131 0.000 1.086 60 V HN 1.040 nan 8.190 nan 0.000 0.437 61 V N 3.712 123.577 119.914 -0.082 0.000 2.409 61 V HA 0.588 4.686 4.120 -0.037 0.000 0.291 61 V C -0.270 175.762 176.094 -0.104 0.000 1.020 61 V CA -0.296 61.960 62.300 -0.072 0.000 0.848 61 V CB 1.522 33.322 31.823 -0.039 0.000 0.990 61 V HN 0.778 nan 8.190 nan 0.000 0.430 62 I N 4.775 125.275 120.570 -0.117 0.000 2.493 62 I HA 0.516 4.664 4.170 -0.037 0.000 0.298 62 I C 0.309 176.384 176.117 -0.070 0.000 0.998 62 I CA -0.817 60.402 61.300 -0.134 0.000 1.137 62 I CB 1.610 39.490 38.000 -0.200 0.000 1.310 62 I HN 0.384 nan 8.210 nan 0.000 0.445 63 R N 3.770 124.233 120.500 -0.061 0.000 2.296 63 R HA 0.138 4.456 4.340 -0.037 0.000 0.323 63 R C 1.167 177.453 176.300 -0.024 0.000 1.067 63 R CA -0.030 56.048 56.100 -0.036 0.000 0.946 63 R CB 1.025 31.301 30.300 -0.041 0.000 0.991 63 R HN 0.968 nan 8.270 nan 0.000 0.448 64 G N 2.503 111.307 108.800 0.007 0.000 2.517 64 G HA2 -0.326 3.612 3.960 -0.037 0.000 0.222 64 G HA3 -0.326 3.612 3.960 -0.037 0.000 0.222 64 G C 1.072 175.977 174.900 0.008 0.000 1.109 64 G CA 0.615 45.728 45.100 0.023 0.000 0.746 64 G HN 0.538 nan 8.290 nan 0.000 0.576 65 D N -0.212 120.186 120.400 -0.003 0.000 2.218 65 D HA -0.056 4.562 4.640 -0.037 0.000 0.204 65 D C 2.465 178.757 176.300 -0.014 0.000 0.976 65 D CA 1.142 55.136 54.000 -0.008 0.000 0.853 65 D CB -0.172 40.614 40.800 -0.022 0.000 0.939 65 D HN 0.240 nan 8.370 nan 0.000 0.481 66 T N -0.508 114.032 114.554 -0.023 0.000 3.023 66 T HA 0.047 4.374 4.350 -0.037 0.000 0.266 66 T C 0.748 175.425 174.700 -0.039 0.000 1.093 66 T CA 0.004 62.087 62.100 -0.029 0.000 1.129 66 T CB 0.387 69.232 68.868 -0.038 0.000 0.899 66 T HN -0.119 nan 8.240 nan 0.000 0.491 67 V N 2.053 121.943 119.914 -0.040 0.000 2.637 67 V HA 0.101 4.198 4.120 -0.037 0.000 0.296 67 V C 1.270 177.336 176.094 -0.047 0.000 1.046 67 V CA 0.111 62.377 62.300 -0.055 0.000 1.066 67 V CB 1.507 33.306 31.823 -0.038 0.000 0.968 67 V HN 0.095 nan 8.190 nan 0.000 0.483 68 V N 4.040 123.894 119.914 -0.100 0.000 2.806 68 V HA 0.298 4.396 4.120 -0.037 0.000 0.239 68 V C 0.124 176.250 176.094 0.054 0.000 1.113 68 V CA 0.893 63.163 62.300 -0.051 0.000 1.137 68 V CB 0.316 32.075 31.823 -0.106 0.000 0.865 68 V HN 0.850 nan 8.190 nan 0.000 0.482 69 F N -1.888 118.067 119.950 0.009 0.000 2.693 69 F HA 0.823 5.347 4.527 -0.004 0.000 0.309 69 F C -1.538 174.262 175.800 0.000 0.000 1.129 69 F CA -1.739 56.262 58.000 0.001 0.000 0.948 69 F CB 1.173 40.174 39.000 0.001 0.000 1.315 69 F HN -0.292 nan 8.300 nan 0.000 0.447 70 V N 2.291 122.447 119.914 0.404 0.000 2.588 70 V HA 0.797 4.895 4.120 -0.037 0.000 0.304 70 V C -0.796 175.434 176.094 0.227 0.000 1.042 70 V CA -0.192 62.265 62.300 0.262 0.000 0.877 70 V CB 1.582 33.456 31.823 0.085 0.000 0.996 70 V HN 1.157 nan 8.190 nan 0.000 0.425 71 S N 4.501 120.328 115.700 0.211 0.000 2.540 71 S HA 0.751 5.199 4.470 -0.037 0.000 0.275 71 S C -3.255 171.384 174.600 0.066 0.000 1.123 71 S CA -1.767 56.484 58.200 0.085 0.000 0.907 71 S CB 2.375 65.582 63.200 0.012 0.000 1.081 71 S HN 0.430 nan 8.310 nan 0.000 0.476 72 P HA 0.273 nan 4.420 nan 0.000 0.263 72 P C -0.769 176.548 177.300 0.029 0.000 1.195 72 P CA 0.041 63.155 63.100 0.023 0.000 0.762 72 P CB 0.347 32.051 31.700 0.006 0.000 0.799 73 A N 5.637 128.479 122.820 0.036 0.000 2.415 73 A HA 0.417 4.714 4.320 -0.037 0.000 0.309 73 A C -1.602 175.996 177.584 0.023 0.000 1.356 73 A CA -1.036 51.022 52.037 0.036 0.000 0.998 73 A CB -1.097 17.929 19.000 0.043 0.000 1.145 73 A HN 0.431 nan 8.150 nan 0.000 0.545 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.106 63.100 0.010 0.000 0.800 74 P CB 0.000 31.703 31.700 0.006 0.000 0.726