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 1h64_1_U DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.592 176.600 -0.014 0.000 0.000 3 E CA 0.000 56.394 56.400 -0.009 0.000 0.000 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.000 4 R N 2.022 122.512 120.500 -0.016 0.000 2.694 4 R HA 0.180 4.520 4.340 0.000 0.000 0.268 4 R C -1.856 174.426 176.300 -0.030 0.000 1.061 4 R CA -0.961 55.127 56.100 -0.020 0.000 1.133 4 R CB 0.146 30.434 30.300 -0.020 0.000 1.020 4 R HN 0.016 nan 8.270 nan 0.000 0.475 5 P HA -0.242 nan 4.420 nan 0.000 0.218 5 P C 0.987 178.241 177.300 -0.076 0.000 1.154 5 P CA 1.291 64.363 63.100 -0.047 0.000 0.872 5 P CB 0.155 31.833 31.700 -0.037 0.000 0.790 6 L N -0.853 120.327 121.223 -0.071 0.000 2.217 6 L HA -0.107 4.233 4.340 0.000 0.000 0.211 6 L C 1.609 178.424 176.870 -0.091 0.000 1.107 6 L CA 1.865 56.640 54.840 -0.108 0.000 0.783 6 L CB -1.446 40.585 42.059 -0.046 0.000 0.919 6 L HN 0.036 nan 8.230 nan 0.000 0.442 7 D N -0.450 119.924 120.400 -0.043 0.000 2.144 7 D HA -0.111 4.530 4.640 0.000 0.000 0.200 7 D C 2.347 178.645 176.300 -0.004 0.000 0.978 7 D CA 0.789 54.787 54.000 -0.003 0.000 0.833 7 D CB 0.139 40.937 40.800 -0.004 0.000 0.961 7 D HN 0.096 nan 8.370 nan 0.000 0.470 8 V N 1.410 121.298 119.914 -0.042 0.000 2.379 8 V HA -0.166 3.955 4.120 0.000 0.000 0.245 8 V C 2.410 178.448 176.094 -0.094 0.000 1.044 8 V CA 0.819 63.089 62.300 -0.051 0.000 1.036 8 V CB -0.159 31.635 31.823 -0.048 0.000 0.664 8 V HN 0.160 nan 8.190 nan 0.000 0.453 9 I N 0.280 120.748 120.570 -0.171 0.000 2.179 9 I HA -0.245 3.925 4.170 0.000 0.000 0.242 9 I C 2.459 178.383 176.117 -0.321 0.000 1.088 9 I CA 2.175 63.298 61.300 -0.295 0.000 1.357 9 I CB -1.462 36.232 38.000 -0.511 0.000 1.051 9 I HN 0.437 nan 8.210 nan 0.000 0.409 10 H N 1.686 120.532 119.070 -0.373 0.000 2.352 10 H HA -0.084 4.472 4.556 0.000 0.000 0.299 10 H C 2.252 177.571 175.328 -0.015 0.000 1.097 10 H CA 1.757 57.734 56.048 -0.118 0.000 1.311 10 H CB 0.040 29.808 29.762 0.009 0.000 1.377 10 H HN 0.144 nan 8.280 nan 0.000 0.504 11 R N -0.493 119.966 120.500 -0.068 0.000 2.280 11 R HA 0.040 4.380 4.340 0.000 0.000 0.207 11 R C 1.618 177.862 176.300 -0.093 0.000 1.043 11 R CA 0.866 56.917 56.100 -0.080 0.000 1.006 11 R CB 0.258 30.553 30.300 -0.009 0.000 0.885 11 R HN 0.219 nan 8.270 nan 0.000 0.467 12 S N 0.665 116.305 115.700 -0.099 0.000 2.593 12 S HA 0.146 4.616 4.470 0.000 0.000 0.217 12 S C 0.629 175.193 174.600 -0.060 0.000 0.966 12 S CA -0.114 58.044 58.200 -0.070 0.000 0.914 12 S CB 0.118 63.279 63.200 -0.065 0.000 0.776 12 S HN 0.183 nan 8.310 nan 0.000 0.523 13 L N 2.783 123.954 121.223 -0.087 0.000 2.578 13 L HA -0.025 4.315 4.340 0.000 0.000 0.279 13 L C 0.451 177.297 176.870 -0.040 0.000 1.227 13 L CA 0.256 55.067 54.840 -0.048 0.000 0.900 13 L CB 0.038 42.042 42.059 -0.092 0.000 1.144 13 L HN 0.226 nan 8.230 nan 0.000 0.496 14 D N 0.325 120.716 120.400 -0.015 0.000 3.077 14 D HA -0.148 4.492 4.640 0.000 0.000 0.212 14 D C 0.067 176.362 176.300 -0.008 0.000 1.125 14 D CA 1.161 55.155 54.000 -0.010 0.000 0.970 14 D CB -0.430 40.361 40.800 -0.014 0.000 1.110 14 D HN 0.436 nan 8.370 nan 0.000 0.419 15 K N 0.606 121.000 120.400 -0.010 0.000 2.258 15 K HA 0.461 4.781 4.320 0.000 0.000 0.236 15 K C -0.240 176.361 176.600 0.003 0.000 1.008 15 K CA -0.667 55.616 56.287 -0.007 0.000 0.869 15 K CB 1.239 33.730 32.500 -0.015 0.000 1.171 15 K HN -0.064 nan 8.250 nan 0.000 0.447 16 D N 0.614 121.018 120.400 0.007 0.000 2.302 16 D HA 0.319 4.959 4.640 0.000 0.000 0.248 16 D C -0.830 175.478 176.300 0.015 0.000 1.094 16 D CA -0.354 53.656 54.000 0.016 0.000 0.897 16 D CB 0.841 41.653 40.800 0.020 0.000 1.200 16 D HN 0.279 nan 8.370 nan 0.000 0.429 17 V N 1.309 121.237 119.914 0.024 0.000 3.078 17 V HA 0.664 4.784 4.120 0.000 0.000 0.311 17 V C -1.425 174.693 176.094 0.041 0.000 1.138 17 V CA -1.173 61.140 62.300 0.022 0.000 1.007 17 V CB 1.572 33.402 31.823 0.011 0.000 1.045 17 V HN 0.507 nan 8.190 nan 0.000 0.432 18 L N 3.307 124.551 121.223 0.035 0.000 2.313 18 L HA 0.814 5.154 4.340 0.000 0.000 0.283 18 L C -0.667 176.231 176.870 0.047 0.000 1.013 18 L CA -0.188 54.681 54.840 0.048 0.000 0.816 18 L CB 1.659 43.736 42.059 0.031 0.000 1.236 18 L HN 0.653 nan 8.230 nan 0.000 0.419 19 V N 7.084 127.047 119.914 0.081 0.000 2.313 19 V HA 0.400 4.520 4.120 0.000 0.000 0.278 19 V C 0.230 176.355 176.094 0.053 0.000 1.017 19 V CA -0.416 61.930 62.300 0.077 0.000 0.823 19 V CB 1.063 32.963 31.823 0.128 0.000 1.010 19 V HN 0.610 nan 8.190 nan 0.000 0.443 20 I N 6.157 126.727 120.570 0.001 0.000 2.352 20 I HA 0.311 4.481 4.170 0.000 0.000 0.290 20 I C 0.002 176.063 176.117 -0.094 0.000 1.036 20 I CA -0.058 61.212 61.300 -0.049 0.000 1.336 20 I CB 0.846 38.823 38.000 -0.038 0.000 1.407 20 I HN 0.379 nan 8.210 nan 0.000 0.497 21 L N 6.696 127.794 121.223 -0.210 0.000 2.399 21 L HA 0.333 4.673 4.340 0.000 0.000 0.265 21 L C 1.420 178.137 176.870 -0.255 0.000 1.089 21 L CA -0.698 53.961 54.840 -0.301 0.000 0.802 21 L CB 0.836 42.492 42.059 -0.671 0.000 1.180 21 L HN 0.567 nan 8.230 nan 0.000 0.454 22 K N 0.381 120.666 120.400 -0.191 0.000 2.097 22 K HA -0.080 4.241 4.320 0.000 0.000 0.205 22 K C 1.388 177.934 176.600 -0.091 0.000 1.050 22 K CA 0.985 57.207 56.287 -0.108 0.000 0.938 22 K CB 0.020 32.484 32.500 -0.061 0.000 0.718 22 K HN 0.341 nan 8.250 nan 0.000 0.442 23 K N -0.255 120.066 120.400 -0.133 0.000 2.525 23 K HA -0.009 4.311 4.320 0.000 0.000 0.192 23 K C 1.148 177.827 176.600 0.133 0.000 1.029 23 K CA 0.835 57.146 56.287 0.040 0.000 1.029 23 K CB 0.684 33.344 32.500 0.267 0.000 0.814 23 K HN 0.487 nan 8.250 nan 0.000 0.503 24 G N 0.838 109.647 108.800 0.015 0.000 2.255 24 G HA2 -0.217 3.743 3.960 0.000 0.000 0.196 24 G HA3 -0.217 3.743 3.960 0.000 0.000 0.196 24 G C 0.082 175.078 174.900 0.161 0.000 0.998 24 G CA 0.010 45.172 45.100 0.104 0.000 0.656 24 G HN 0.248 nan 8.290 nan 0.000 0.490 25 F N 0.714 120.619 119.950 -0.076 0.000 2.585 25 F HA 0.999 5.526 4.527 0.000 0.000 0.350 25 F C 0.027 175.735 175.800 -0.154 0.000 1.074 25 F CA -2.126 55.799 58.000 -0.125 0.000 1.032 25 F CB 0.667 39.561 39.000 -0.177 0.000 1.330 25 F HN 0.082 nan 8.300 nan 0.000 0.495 26 E N -0.595 119.552 120.200 -0.088 0.000 2.456 26 E HA 0.609 4.960 4.350 0.000 0.000 0.276 26 E C -1.947 174.517 176.600 -0.227 0.000 0.981 26 E CA -0.605 55.697 56.400 -0.163 0.000 0.814 26 E CB 2.320 31.997 29.700 -0.038 0.000 1.382 26 E HN 0.484 nan 8.360 nan 0.000 0.459 27 F N 0.187 120.166 119.950 0.049 0.000 2.532 27 F HA 0.638 5.165 4.527 0.000 0.000 0.321 27 F C -0.137 175.695 175.800 0.052 0.000 1.089 27 F CA -0.911 57.133 58.000 0.074 0.000 0.926 27 F CB 2.108 41.130 39.000 0.037 0.000 1.168 27 F HN 0.142 nan 8.300 nan 0.000 0.459 28 R N 1.351 122.015 120.500 0.274 0.000 2.621 28 R HA 0.849 5.189 4.340 0.000 0.000 0.292 28 R C -0.827 175.566 176.300 0.155 0.000 0.969 28 R CA -0.415 55.782 56.100 0.162 0.000 0.887 28 R CB 1.909 32.279 30.300 0.116 0.000 1.180 28 R HN 0.882 nan 8.270 nan 0.000 0.450 29 G N 1.963 110.825 108.800 0.103 0.000 2.342 29 G HA2 0.196 4.156 3.960 0.000 0.000 0.297 29 G HA3 0.196 4.156 3.960 0.000 0.000 0.297 29 G C -1.764 173.166 174.900 0.051 0.000 1.313 29 G CA -1.103 44.046 45.100 0.082 0.000 0.830 29 G HN 0.549 nan 8.290 nan 0.000 0.506 30 R N 0.210 120.734 120.500 0.040 0.000 2.216 30 R HA 0.468 4.808 4.340 0.000 0.000 0.332 30 R C -0.306 176.007 176.300 0.021 0.000 1.056 30 R CA -0.651 55.465 56.100 0.026 0.000 0.901 30 R CB 0.601 30.915 30.300 0.023 0.000 1.039 30 R HN 0.468 nan 8.270 nan 0.000 0.456 31 L N 7.344 128.578 121.223 0.018 0.000 2.477 31 L HA 0.106 4.446 4.340 0.000 0.000 0.272 31 L C 0.573 177.461 176.870 0.030 0.000 1.157 31 L CA 0.708 55.563 54.840 0.025 0.000 0.889 31 L CB 0.635 42.708 42.059 0.023 0.000 1.158 31 L HN 0.813 nan 8.230 nan 0.000 0.473 32 I N 1.679 122.269 120.570 0.033 0.000 4.227 32 I HA 0.649 4.819 4.170 0.000 0.000 0.334 32 I C 0.638 176.774 176.117 0.032 0.000 1.341 32 I CA 0.077 61.392 61.300 0.025 0.000 1.123 32 I CB 0.198 38.203 38.000 0.009 0.000 1.097 32 I HN 0.617 nan 8.210 nan 0.000 0.399 33 G N 0.922 109.762 108.800 0.067 0.000 2.523 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 33 G C -1.894 173.087 174.900 0.134 0.000 1.450 33 G CA -0.330 44.790 45.100 0.033 0.000 0.790 33 G HN 0.363 nan 8.290 nan 0.000 0.496 34 Y N -1.213 119.088 120.300 0.003 0.000 2.814 34 Y HA 0.732 5.283 4.550 0.000 0.000 0.348 34 Y C -1.616 174.287 175.900 0.006 0.000 1.245 34 Y CA -0.977 57.125 58.100 0.004 0.000 1.086 34 Y CB 0.953 39.418 38.460 0.009 0.000 1.373 34 Y HN 0.899 nan 8.280 nan 0.000 0.451 35 D N 0.078 120.558 120.400 0.133 0.000 2.592 35 D HA 0.285 4.925 4.640 0.000 0.000 0.263 35 D C 0.160 176.529 176.300 0.114 0.000 1.132 35 D CA -0.766 53.246 54.000 0.021 0.000 0.996 35 D CB 1.277 42.080 40.800 0.004 0.000 1.442 35 D HN 0.853 nan 8.370 nan 0.000 0.486 36 I N -0.190 120.340 120.570 -0.067 0.000 2.657 36 I HA -0.229 3.942 4.170 0.000 0.000 0.261 36 I C 0.777 176.783 176.117 -0.186 0.000 1.212 36 I CA 0.968 62.188 61.300 -0.134 0.000 1.453 36 I CB -0.033 37.820 38.000 -0.246 0.000 1.092 36 I HN 0.329 nan 8.210 nan 0.000 0.452 37 H N 0.912 120.016 119.070 0.058 0.000 2.539 37 H HA 0.198 4.754 4.556 0.000 0.000 0.267 37 H C 1.157 176.508 175.328 0.039 0.000 0.982 37 H CA 0.318 56.388 56.048 0.036 0.000 1.146 37 H CB 0.286 30.061 29.762 0.022 0.000 1.382 37 H HN 0.324 nan 8.280 nan 0.000 0.577 38 L N 0.279 121.585 121.223 0.138 0.000 4.351 38 L HA -0.225 4.115 4.340 0.000 0.000 0.410 38 L C -0.371 176.557 176.870 0.098 0.000 1.150 38 L CA 0.039 54.939 54.840 0.101 0.000 0.961 38 L CB -1.602 40.489 42.059 0.053 0.000 2.130 38 L HN 0.282 nan 8.230 nan 0.000 0.787 39 N N 0.962 119.737 118.700 0.124 0.000 2.530 39 N HA 0.535 5.275 4.740 0.000 0.000 0.273 39 N C 0.122 175.682 175.510 0.083 0.000 1.173 39 N CA 0.246 53.342 53.050 0.077 0.000 0.967 39 N CB 1.798 40.333 38.487 0.079 0.000 1.109 39 N HN 0.216 nan 8.380 nan 0.000 0.453 40 V N -1.173 118.761 119.914 0.034 0.000 3.102 40 V HA 0.744 4.864 4.120 0.000 0.000 0.312 40 V C -0.377 175.707 176.094 -0.016 0.000 1.135 40 V CA -0.867 61.460 62.300 0.046 0.000 1.022 40 V CB 1.963 33.806 31.823 0.033 0.000 1.056 40 V HN 0.211 nan 8.190 nan 0.000 0.436 41 V N 3.074 122.988 119.914 -0.001 0.000 2.531 41 V HA 0.584 4.705 4.120 0.000 0.000 0.301 41 V C -0.367 175.708 176.094 -0.031 0.000 1.034 41 V CA -0.373 61.904 62.300 -0.039 0.000 0.865 41 V CB 1.412 33.220 31.823 -0.025 0.000 0.995 41 V HN 0.820 nan 8.190 nan 0.000 0.424 42 L N 3.529 124.714 121.223 -0.064 0.000 2.342 42 L HA 0.938 5.278 4.340 0.000 0.000 0.271 42 L C 0.104 176.968 176.870 -0.012 0.000 1.008 42 L CA -0.741 54.080 54.840 -0.032 0.000 0.818 42 L CB 2.086 44.118 42.059 -0.045 0.000 1.296 42 L HN 0.723 nan 8.230 nan 0.000 0.427 43 A N 0.584 123.413 122.820 0.016 0.000 2.337 43 A HA 0.557 4.878 4.320 0.000 0.000 0.329 43 A C -0.518 177.098 177.584 0.052 0.000 1.146 43 A CA -0.413 51.643 52.037 0.030 0.000 0.800 43 A CB 0.698 19.712 19.000 0.022 0.000 1.220 43 A HN 0.879 nan 8.150 nan 0.000 0.472 44 D N -0.362 120.079 120.400 0.068 0.000 2.735 44 D HA -0.152 4.488 4.640 0.000 0.000 0.235 44 D C 0.344 176.709 176.300 0.107 0.000 1.175 44 D CA 1.499 55.546 54.000 0.079 0.000 0.683 44 D CB -1.286 39.546 40.800 0.053 0.000 1.008 44 D HN 0.998 nan 8.370 nan 0.000 0.416 45 A N 0.694 123.613 122.820 0.164 0.000 2.269 45 A HA 0.661 4.981 4.320 0.000 0.000 0.319 45 A C 0.341 178.118 177.584 0.322 0.000 1.110 45 A CA -0.448 51.724 52.037 0.226 0.000 0.847 45 A CB 1.312 20.433 19.000 0.202 0.000 1.161 45 A HN 0.157 nan 8.150 nan 0.000 0.497 46 E N 0.526 120.931 120.200 0.340 0.000 2.292 46 E HA 0.373 4.723 4.350 0.000 0.000 0.272 46 E C -1.119 175.708 176.600 0.380 0.000 0.881 46 E CA -0.494 56.087 56.400 0.302 0.000 0.754 46 E CB 2.233 32.024 29.700 0.152 0.000 1.201 46 E HN 0.686 nan 8.360 nan 0.000 0.425 47 M N 4.295 124.113 119.600 0.363 0.000 2.144 47 M HA 0.397 4.877 4.480 0.000 0.000 0.356 47 M C -1.438 174.879 176.300 0.027 0.000 1.217 47 M CA -0.239 55.134 55.300 0.122 0.000 1.087 47 M CB 0.368 33.062 32.600 0.157 0.000 1.609 47 M HN 0.562 nan 8.290 nan 0.000 0.467 48 I N 4.384 124.943 120.570 -0.018 0.000 2.441 48 I HA 0.357 4.527 4.170 0.000 0.000 0.295 48 I C -0.391 175.739 176.117 0.022 0.000 0.994 48 I CA -0.675 60.630 61.300 0.009 0.000 1.144 48 I CB 1.968 39.982 38.000 0.024 0.000 1.314 48 I HN 0.608 nan 8.210 nan 0.000 0.445 49 Q N 5.215 125.018 119.800 0.005 0.000 2.303 49 Q HA 0.172 4.512 4.340 0.000 0.000 0.267 49 Q C -1.201 174.803 176.000 0.007 0.000 1.011 49 Q CA -0.307 55.502 55.803 0.009 0.000 0.740 49 Q CB 1.670 30.373 28.738 -0.058 0.000 1.250 49 Q HN 0.661 nan 8.270 nan 0.000 0.458 50 D N 2.385 122.799 120.400 0.022 0.000 2.870 50 D HA -0.221 4.420 4.640 0.000 0.000 0.228 50 D C 0.738 177.044 176.300 0.009 0.000 1.147 50 D CA 1.538 55.546 54.000 0.013 0.000 0.757 50 D CB -0.743 40.061 40.800 0.005 0.000 1.091 50 D HN 1.093 nan 8.370 nan 0.000 0.429 51 G N -0.297 108.510 108.800 0.012 0.000 2.217 51 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 51 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 51 G C 0.040 174.945 174.900 0.008 0.000 0.990 51 G CA 0.487 45.593 45.100 0.010 0.000 0.627 51 G HN 0.465 nan 8.290 nan 0.000 0.522 52 E N 0.292 120.494 120.200 0.003 0.000 2.179 52 E HA 0.501 4.852 4.350 0.000 0.000 0.275 52 E C -0.012 176.587 176.600 -0.001 0.000 0.945 52 E CA -0.928 55.471 56.400 -0.001 0.000 0.792 52 E CB 2.620 32.316 29.700 -0.007 0.000 1.125 52 E HN 0.078 nan 8.360 nan 0.000 0.397 53 V N 3.806 123.722 119.914 0.003 0.000 2.425 53 V HA -0.072 4.048 4.120 0.000 0.000 0.276 53 V C 0.994 177.081 176.094 -0.012 0.000 1.017 53 V CA 0.401 62.704 62.300 0.006 0.000 1.062 53 V CB 0.576 32.405 31.823 0.010 0.000 0.997 53 V HN 0.615 nan 8.190 nan 0.000 0.476 54 V N 3.969 123.873 119.914 -0.017 0.000 3.471 54 V HA 0.240 4.361 4.120 0.000 0.000 0.258 54 V C 0.523 176.587 176.094 -0.050 0.000 1.192 54 V CA 0.779 63.056 62.300 -0.039 0.000 1.116 54 V CB 0.039 31.825 31.823 -0.062 0.000 0.792 54 V HN 0.870 nan 8.190 nan 0.000 0.459 55 K N -0.080 120.292 120.400 -0.048 0.000 2.639 55 K HA 0.493 4.813 4.320 0.000 0.000 0.279 55 K C -1.322 175.143 176.600 -0.225 0.000 0.976 55 K CA -0.457 55.733 56.287 -0.161 0.000 0.861 55 K CB 1.462 33.841 32.500 -0.201 0.000 1.436 55 K HN 0.034 nan 8.250 nan 0.000 0.400 56 R N 1.680 121.941 120.500 -0.399 0.000 2.803 56 R HA 0.605 4.945 4.340 0.000 0.000 0.276 56 R C -1.052 174.910 176.300 -0.563 0.000 0.978 56 R CA -0.949 54.977 56.100 -0.291 0.000 0.939 56 R CB 1.632 31.869 30.300 -0.105 0.000 1.179 56 R HN 0.542 nan 8.270 nan 0.000 0.472 57 Y N -1.428 118.914 120.300 0.070 0.000 2.470 57 Y HA 0.283 4.833 4.550 0.000 0.000 0.341 57 Y C 1.092 177.010 175.900 0.031 0.000 1.021 57 Y CA -0.921 57.208 58.100 0.048 0.000 1.025 57 Y CB 2.027 40.515 38.460 0.048 0.000 1.266 57 Y HN 0.835 nan 8.280 nan 0.000 0.448 58 G N 1.465 110.357 108.800 0.154 0.000 2.408 58 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 58 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 58 G C 0.122 175.074 174.900 0.087 0.000 1.150 58 G CA 0.636 45.792 45.100 0.093 0.000 0.776 58 G HN 0.403 nan 8.290 nan 0.000 0.542 59 K N -0.836 119.620 120.400 0.093 0.000 2.543 59 K HA 0.620 4.941 4.320 0.000 0.000 0.255 59 K C -2.196 174.402 176.600 -0.003 0.000 0.934 59 K CA -0.806 55.503 56.287 0.036 0.000 0.810 59 K CB 2.147 34.658 32.500 0.018 0.000 1.315 59 K HN 0.059 nan 8.250 nan 0.000 0.433 60 I N 3.258 123.775 120.570 -0.088 0.000 2.692 60 I HA 0.339 4.509 4.170 0.000 0.000 0.293 60 I C -1.609 174.375 176.117 -0.222 0.000 1.200 60 I CA -0.898 60.269 61.300 -0.221 0.000 1.036 60 I CB 2.118 39.831 38.000 -0.478 0.000 1.258 60 I HN 0.329 nan 8.210 nan 0.000 0.421 61 V N 7.952 127.744 119.914 -0.204 0.000 2.370 61 V HA 0.469 4.589 4.120 0.000 0.000 0.279 61 V C -0.008 175.961 176.094 -0.209 0.000 1.029 61 V CA -0.324 61.881 62.300 -0.158 0.000 0.870 61 V CB 1.305 33.072 31.823 -0.094 0.000 0.984 61 V HN 0.429 nan 8.190 nan 0.000 0.451 62 I N 5.144 125.591 120.570 -0.206 0.000 2.404 62 I HA 0.492 4.663 4.170 0.000 0.000 0.293 62 I C 0.411 176.476 176.117 -0.086 0.000 0.992 62 I CA -0.631 60.546 61.300 -0.204 0.000 1.149 62 I CB 1.581 39.410 38.000 -0.284 0.000 1.315 62 I HN 0.458 nan 8.210 nan 0.000 0.446 63 R N 3.590 124.058 120.500 -0.054 0.000 2.347 63 R HA 0.185 4.525 4.340 0.000 0.000 0.304 63 R C 1.335 177.633 176.300 -0.003 0.000 1.072 63 R CA -0.033 56.055 56.100 -0.020 0.000 0.980 63 R CB 0.979 31.268 30.300 -0.019 0.000 0.986 63 R HN 0.931 nan 8.270 nan 0.000 0.448 64 G N 2.047 110.858 108.800 0.018 0.000 2.462 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 64 G C 0.982 175.892 174.900 0.016 0.000 1.121 64 G CA 0.849 45.965 45.100 0.028 0.000 0.758 64 G HN 0.675 nan 8.290 nan 0.000 0.559 65 D N 0.464 120.869 120.400 0.007 0.000 2.263 65 D HA -0.068 4.572 4.640 0.000 0.000 0.208 65 D C 1.972 178.270 176.300 -0.003 0.000 0.971 65 D CA 0.805 54.805 54.000 0.001 0.000 0.867 65 D CB -0.086 40.709 40.800 -0.009 0.000 0.929 65 D HN 0.292 nan 8.370 nan 0.000 0.492 66 N N -0.469 118.229 118.700 -0.004 0.000 2.280 66 N HA 0.019 4.759 4.740 0.000 0.000 0.192 66 N C -0.416 175.075 175.510 -0.032 0.000 1.109 66 N CA 0.011 53.053 53.050 -0.014 0.000 0.855 66 N CB 1.340 39.826 38.487 -0.001 0.000 0.974 66 N HN 0.062 nan 8.380 nan 0.000 0.482 67 V N 1.996 121.899 119.914 -0.017 0.000 2.498 67 V HA 0.074 4.194 4.120 0.000 0.000 0.279 67 V C 1.337 177.415 176.094 -0.026 0.000 1.048 67 V CA -0.219 62.068 62.300 -0.021 0.000 0.967 67 V CB 1.933 33.754 31.823 -0.003 0.000 0.988 67 V HN 0.042 nan 8.190 nan 0.000 0.473 68 L N 4.800 126.000 121.223 -0.038 0.000 2.145 68 L HA 0.596 4.936 4.340 0.000 0.000 0.201 68 L C 0.786 177.642 176.870 -0.022 0.000 1.075 68 L CA 1.732 56.552 54.840 -0.033 0.000 0.773 68 L CB 0.073 42.105 42.059 -0.045 0.000 0.936 68 L HN 0.821 nan 8.230 nan 0.000 0.451 69 A N -1.367 121.440 122.820 -0.021 0.000 2.601 69 A HA 0.655 4.975 4.320 0.000 0.000 0.291 69 A C -1.566 176.012 177.584 -0.011 0.000 1.075 69 A CA -0.487 51.541 52.037 -0.016 0.000 0.671 69 A CB 0.903 19.893 19.000 -0.015 0.000 1.277 69 A HN -0.010 nan 8.150 nan 0.000 0.417 70 I N 0.934 121.496 120.570 -0.012 0.000 2.534 70 I HA 0.505 4.675 4.170 0.000 0.000 0.288 70 I C -0.242 175.867 176.117 -0.013 0.000 1.077 70 I CA -0.457 60.837 61.300 -0.009 0.000 1.051 70 I CB 2.160 40.148 38.000 -0.019 0.000 1.234 70 I HN 0.504 nan 8.210 nan 0.000 0.425 71 S N 7.779 123.476 115.700 -0.005 0.000 2.552 71 S HA 0.567 5.037 4.470 0.000 0.000 0.314 71 S C -2.652 171.945 174.600 -0.004 0.000 1.099 71 S CA -1.538 56.658 58.200 -0.007 0.000 1.070 71 S CB 1.485 64.683 63.200 -0.002 0.000 0.998 71 S HN 0.331 nan 8.310 nan 0.000 0.474 72 P HA 0.177 nan 4.420 nan 0.000 0.276 72 P C 0.028 177.326 177.300 -0.003 0.000 1.253 72 P CA -0.120 62.974 63.100 -0.010 0.000 0.766 72 P CB 0.629 32.318 31.700 -0.019 0.000 0.845 73 T N 0.000 114.556 114.554 0.003 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.006 0.000 0.000 73 T CB 0.000 68.876 68.868 0.013 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000