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_Q 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 0.000 176.595 176.600 -0.008 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 4 R N 1.892 122.386 120.500 -0.010 0.000 2.734 4 R HA 0.069 4.409 4.340 0.000 0.000 0.266 4 R C -1.690 174.596 176.300 -0.023 0.000 1.044 4 R CA -1.100 54.991 56.100 -0.014 0.000 1.128 4 R CB 0.143 30.435 30.300 -0.014 0.000 1.010 4 R HN 0.192 nan 8.270 nan 0.000 0.461 5 P HA -0.216 nan 4.420 nan 0.000 0.216 5 P C 1.034 178.291 177.300 -0.070 0.000 1.157 5 P CA 1.471 64.548 63.100 -0.039 0.000 0.880 5 P CB 0.103 31.785 31.700 -0.029 0.000 0.791 6 L N -1.173 120.008 121.223 -0.069 0.000 2.201 6 L HA -0.158 4.182 4.340 0.000 0.000 0.212 6 L C 1.902 178.719 176.870 -0.088 0.000 1.105 6 L CA 1.264 56.038 54.840 -0.111 0.000 0.775 6 L CB -0.763 41.265 42.059 -0.052 0.000 0.913 6 L HN -0.017 nan 8.230 nan 0.000 0.440 7 D N -0.419 119.959 120.400 -0.037 0.000 2.097 7 D HA -0.144 4.496 4.640 0.000 0.000 0.197 7 D C 2.323 178.627 176.300 0.008 0.000 0.984 7 D CA 1.165 55.168 54.000 0.005 0.000 0.826 7 D CB -0.231 40.570 40.800 0.002 0.000 0.973 7 D HN 0.082 nan 8.370 nan 0.000 0.460 8 V N 1.685 121.582 119.914 -0.028 0.000 2.343 8 V HA -0.214 3.906 4.120 0.000 0.000 0.247 8 V C 2.462 178.512 176.094 -0.073 0.000 1.051 8 V CA 0.972 63.251 62.300 -0.035 0.000 1.036 8 V CB -0.292 31.510 31.823 -0.036 0.000 0.654 8 V HN 0.155 nan 8.190 nan 0.000 0.451 9 I N 0.230 120.713 120.570 -0.145 0.000 2.142 9 I HA -0.257 3.913 4.170 0.000 0.000 0.240 9 I C 2.454 178.409 176.117 -0.271 0.000 1.078 9 I CA 2.286 63.430 61.300 -0.260 0.000 1.343 9 I CB -1.586 36.128 38.000 -0.477 0.000 1.046 9 I HN 0.451 nan 8.210 nan 0.000 0.405 10 H N 1.234 120.104 119.070 -0.333 0.000 2.352 10 H HA -0.193 4.363 4.556 0.000 0.000 0.299 10 H C 2.453 177.789 175.328 0.013 0.000 1.097 10 H CA 2.185 58.194 56.048 -0.065 0.000 1.311 10 H CB -0.112 29.677 29.762 0.046 0.000 1.377 10 H HN 0.145 nan 8.280 nan 0.000 0.504 11 R N -0.376 120.103 120.500 -0.036 0.000 2.148 11 R HA -0.038 4.302 4.340 0.000 0.000 0.227 11 R C 1.712 177.965 176.300 -0.078 0.000 1.103 11 R CA 1.280 57.350 56.100 -0.050 0.000 0.983 11 R CB 0.010 30.317 30.300 0.011 0.000 0.874 11 R HN 0.254 nan 8.270 nan 0.000 0.451 12 S N 0.527 116.181 115.700 -0.076 0.000 2.561 12 S HA 0.082 4.552 4.470 0.000 0.000 0.225 12 S C 0.511 175.080 174.600 -0.051 0.000 0.977 12 S CA -0.077 58.091 58.200 -0.054 0.000 0.926 12 S CB -0.057 63.115 63.200 -0.046 0.000 0.769 12 S HN 0.209 nan 8.310 nan 0.000 0.533 13 L N 2.474 123.648 121.223 -0.081 0.000 2.543 13 L HA -0.054 4.286 4.340 0.000 0.000 0.285 13 L C 0.616 177.462 176.870 -0.040 0.000 1.236 13 L CA 0.289 55.099 54.840 -0.051 0.000 0.871 13 L CB 0.099 42.096 42.059 -0.104 0.000 1.121 13 L HN 0.207 nan 8.230 nan 0.000 0.501 14 D N 0.260 120.650 120.400 -0.016 0.000 3.077 14 D HA -0.185 4.455 4.640 0.000 0.000 0.217 14 D C -0.082 176.215 176.300 -0.006 0.000 1.162 14 D CA 1.317 55.311 54.000 -0.011 0.000 0.943 14 D CB -0.669 40.121 40.800 -0.017 0.000 1.122 14 D HN 0.562 nan 8.370 nan 0.000 0.413 15 K N 0.046 120.443 120.400 -0.006 0.000 2.350 15 K HA 0.420 4.740 4.320 0.000 0.000 0.241 15 K C -0.460 176.145 176.600 0.008 0.000 0.994 15 K CA -0.897 55.389 56.287 -0.001 0.000 0.839 15 K CB 1.451 33.946 32.500 -0.008 0.000 1.244 15 K HN -0.150 nan 8.250 nan 0.000 0.443 16 D N 1.443 121.850 120.400 0.013 0.000 2.348 16 D HA 0.227 4.867 4.640 0.000 0.000 0.253 16 D C -0.861 175.453 176.300 0.022 0.000 1.161 16 D CA -0.294 53.719 54.000 0.022 0.000 0.876 16 D CB 0.754 41.569 40.800 0.024 0.000 1.160 16 D HN 0.305 nan 8.370 nan 0.000 0.459 17 V N 1.599 121.532 119.914 0.033 0.000 3.040 17 V HA 0.680 4.800 4.120 0.000 0.000 0.312 17 V C -1.275 174.851 176.094 0.055 0.000 1.115 17 V CA -1.199 61.122 62.300 0.034 0.000 0.998 17 V CB 1.641 33.479 31.823 0.026 0.000 1.042 17 V HN 0.493 nan 8.190 nan 0.000 0.433 18 L N 3.034 124.289 121.223 0.053 0.000 2.313 18 L HA 0.779 5.119 4.340 0.000 0.000 0.283 18 L C -0.581 176.336 176.870 0.079 0.000 1.013 18 L CA -0.270 54.612 54.840 0.070 0.000 0.816 18 L CB 1.657 43.746 42.059 0.050 0.000 1.236 18 L HN 0.646 nan 8.230 nan 0.000 0.419 19 V N 7.060 127.048 119.914 0.124 0.000 2.293 19 V HA 0.395 4.515 4.120 0.000 0.000 0.275 19 V C 0.268 176.448 176.094 0.143 0.000 1.021 19 V CA -0.443 61.939 62.300 0.138 0.000 0.815 19 V CB 0.907 32.844 31.823 0.190 0.000 1.025 19 V HN 0.599 nan 8.190 nan 0.000 0.448 20 I N 5.986 126.612 120.570 0.093 0.000 2.416 20 I HA 0.311 4.482 4.170 0.000 0.000 0.288 20 I C 0.014 176.181 176.117 0.084 0.000 1.051 20 I CA 0.170 61.514 61.300 0.072 0.000 1.375 20 I CB 0.727 38.754 38.000 0.044 0.000 1.407 20 I HN 0.371 nan 8.210 nan 0.000 0.516 21 L N 6.091 127.366 121.223 0.086 0.000 2.358 21 L HA 0.429 4.769 4.340 0.000 0.000 0.268 21 L C 0.384 177.300 176.870 0.077 0.000 1.032 21 L CA -1.089 53.808 54.840 0.096 0.000 0.805 21 L CB 0.911 43.037 42.059 0.112 0.000 1.253 21 L HN 0.476 nan 8.230 nan 0.000 0.452 22 K N 1.857 122.301 120.400 0.073 0.000 2.243 22 K HA 0.120 4.440 4.320 0.000 0.000 0.232 22 K C -0.187 176.459 176.600 0.075 0.000 1.237 22 K CA 0.206 56.528 56.287 0.059 0.000 1.161 22 K CB 0.065 32.594 32.500 0.049 0.000 1.505 22 K HN 0.487 nan 8.250 nan 0.000 0.271 23 K N -1.161 119.286 120.400 0.080 0.000 2.503 23 K HA 0.052 4.372 4.320 0.000 0.000 0.153 23 K C 0.853 177.439 176.600 -0.024 0.000 1.954 23 K CA 0.391 56.740 56.287 0.103 0.000 1.268 23 K CB 1.354 34.047 32.500 0.322 0.000 2.075 23 K HN 0.443 nan 8.250 nan 0.000 0.552 24 G N 1.085 109.859 108.800 -0.043 0.000 2.255 24 G HA2 -0.174 3.786 3.960 0.000 0.000 0.196 24 G HA3 -0.174 3.786 3.960 0.000 0.000 0.196 24 G C -0.201 174.586 174.900 -0.189 0.000 0.998 24 G CA -0.472 44.539 45.100 -0.148 0.000 0.656 24 G HN 0.040 nan 8.290 nan 0.000 0.490 25 F N 2.471 122.377 119.950 -0.074 0.000 2.382 25 F HA 0.609 5.136 4.527 0.000 0.000 0.331 25 F C 0.937 176.641 175.800 -0.160 0.000 1.121 25 F CA 0.239 58.159 58.000 -0.133 0.000 1.183 25 F CB 1.033 39.933 39.000 -0.166 0.000 1.207 25 F HN 0.437 nan 8.300 nan 0.000 0.555 26 E N 0.708 120.906 120.200 -0.004 0.000 2.445 26 E HA 0.545 4.895 4.350 0.000 0.000 0.279 26 E C -1.999 174.483 176.600 -0.197 0.000 1.018 26 E CA -0.904 55.459 56.400 -0.062 0.000 0.816 26 E CB 1.978 31.693 29.700 0.024 0.000 1.356 26 E HN 0.329 nan 8.360 nan 0.000 0.462 27 F N -0.026 119.977 119.950 0.089 0.000 2.522 27 F HA 0.635 5.162 4.527 0.000 0.000 0.324 27 F C 0.097 175.938 175.800 0.069 0.000 1.077 27 F CA -0.920 57.131 58.000 0.084 0.000 0.944 27 F CB 2.400 41.430 39.000 0.050 0.000 1.175 27 F HN 0.287 nan 8.300 nan 0.000 0.468 28 R N 0.889 121.558 120.500 0.282 0.000 2.628 28 R HA 0.825 5.166 4.340 0.000 0.000 0.288 28 R C -0.704 175.690 176.300 0.157 0.000 0.980 28 R CA -0.488 55.713 56.100 0.168 0.000 0.891 28 R CB 2.000 32.372 30.300 0.119 0.000 1.188 28 R HN 0.896 nan 8.270 nan 0.000 0.450 29 G N 1.578 110.442 108.800 0.106 0.000 2.320 29 G HA2 0.177 4.137 3.960 0.000 0.000 0.296 29 G HA3 0.177 4.137 3.960 0.000 0.000 0.296 29 G C -1.801 173.131 174.900 0.053 0.000 1.306 29 G CA -1.081 44.068 45.100 0.082 0.000 0.836 29 G HN 0.515 nan 8.290 nan 0.000 0.517 30 R N 0.098 120.622 120.500 0.040 0.000 2.202 30 R HA 0.521 4.861 4.340 0.000 0.000 0.334 30 R C -0.325 175.988 176.300 0.022 0.000 1.036 30 R CA -0.663 55.453 56.100 0.027 0.000 0.878 30 R CB 0.751 31.064 30.300 0.022 0.000 1.067 30 R HN 0.528 nan 8.270 nan 0.000 0.457 31 L N 7.415 128.651 121.223 0.022 0.000 2.418 31 L HA 0.168 4.509 4.340 0.000 0.000 0.274 31 L C 0.370 177.258 176.870 0.031 0.000 1.135 31 L CA 0.595 55.453 54.840 0.029 0.000 0.870 31 L CB 0.696 42.776 42.059 0.034 0.000 1.154 31 L HN 0.848 nan 8.230 nan 0.000 0.462 32 I N 1.875 122.463 120.570 0.030 0.000 4.240 32 I HA 0.693 4.863 4.170 0.000 0.000 0.331 32 I C 0.558 176.684 176.117 0.015 0.000 1.381 32 I CA 0.043 61.353 61.300 0.017 0.000 1.136 32 I CB 0.193 38.193 38.000 0.001 0.000 1.137 32 I HN 0.643 nan 8.210 nan 0.000 0.411 33 G N 0.969 109.800 108.800 0.052 0.000 2.489 33 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 33 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 33 G C -1.848 173.121 174.900 0.115 0.000 1.487 33 G CA -0.365 44.738 45.100 0.006 0.000 0.795 33 G HN 0.356 nan 8.290 nan 0.000 0.513 34 Y N -1.097 119.200 120.300 -0.004 0.000 2.779 34 Y HA 0.792 5.342 4.550 0.000 0.000 0.340 34 Y C -1.351 174.545 175.900 -0.006 0.000 1.252 34 Y CA -0.977 57.121 58.100 -0.003 0.000 1.072 34 Y CB 1.037 39.500 38.460 0.006 0.000 1.343 34 Y HN 0.869 nan 8.280 nan 0.000 0.450 35 D N -0.073 120.434 120.400 0.179 0.000 2.636 35 D HA 0.280 4.920 4.640 0.000 0.000 0.275 35 D C 0.174 176.528 176.300 0.091 0.000 1.130 35 D CA -0.698 53.325 54.000 0.038 0.000 1.031 35 D CB 1.170 41.957 40.800 -0.022 0.000 1.451 35 D HN 0.658 nan 8.370 nan 0.000 0.505 36 I N 0.019 120.519 120.570 -0.118 0.000 2.423 36 I HA -0.195 3.975 4.170 0.000 0.000 0.254 36 I C 1.211 177.232 176.117 -0.159 0.000 1.151 36 I CA 1.555 62.762 61.300 -0.156 0.000 1.421 36 I CB -0.482 37.362 38.000 -0.259 0.000 1.079 36 I HN 0.360 nan 8.210 nan 0.000 0.431 37 H N 1.054 120.161 119.070 0.062 0.000 2.547 37 H HA 0.225 4.781 4.556 0.000 0.000 0.266 37 H C 1.183 176.538 175.328 0.045 0.000 0.988 37 H CA 0.490 56.563 56.048 0.042 0.000 1.147 37 H CB -0.081 29.698 29.762 0.029 0.000 1.365 37 H HN 0.312 nan 8.280 nan 0.000 0.589 38 L N 0.420 121.721 121.223 0.131 0.000 4.089 38 L HA -0.229 4.111 4.340 0.000 0.000 0.408 38 L C -0.394 176.538 176.870 0.104 0.000 1.184 38 L CA 0.069 54.969 54.840 0.100 0.000 0.947 38 L CB -1.550 40.544 42.059 0.059 0.000 2.066 38 L HN 0.306 nan 8.230 nan 0.000 0.851 39 N N 0.778 119.556 118.700 0.129 0.000 2.529 39 N HA 0.583 5.323 4.740 0.000 0.000 0.278 39 N C 0.121 175.684 175.510 0.090 0.000 1.146 39 N CA 0.162 53.264 53.050 0.087 0.000 0.980 39 N CB 2.007 40.548 38.487 0.089 0.000 1.124 39 N HN 0.207 nan 8.380 nan 0.000 0.458 40 V N -1.277 118.663 119.914 0.044 0.000 3.102 40 V HA 0.727 4.847 4.120 0.000 0.000 0.312 40 V C -0.453 175.633 176.094 -0.013 0.000 1.135 40 V CA -0.859 61.475 62.300 0.056 0.000 1.022 40 V CB 1.922 33.779 31.823 0.056 0.000 1.056 40 V HN 0.210 nan 8.190 nan 0.000 0.436 41 V N 2.883 122.795 119.914 -0.003 0.000 2.487 41 V HA 0.585 4.705 4.120 0.000 0.000 0.298 41 V C -0.350 175.722 176.094 -0.037 0.000 1.028 41 V CA -0.375 61.898 62.300 -0.045 0.000 0.860 41 V CB 1.334 33.137 31.823 -0.033 0.000 0.991 41 V HN 0.806 nan 8.190 nan 0.000 0.427 42 L N 3.653 124.833 121.223 -0.072 0.000 2.342 42 L HA 0.930 5.270 4.340 0.000 0.000 0.271 42 L C 0.123 176.982 176.870 -0.019 0.000 1.008 42 L CA -0.675 54.142 54.840 -0.038 0.000 0.818 42 L CB 2.102 44.133 42.059 -0.048 0.000 1.296 42 L HN 0.736 nan 8.230 nan 0.000 0.427 43 A N 0.662 123.488 122.820 0.010 0.000 2.337 43 A HA 0.553 4.873 4.320 0.000 0.000 0.331 43 A C -0.511 177.100 177.584 0.045 0.000 1.137 43 A CA -0.433 51.618 52.037 0.023 0.000 0.807 43 A CB 0.735 19.744 19.000 0.016 0.000 1.250 43 A HN 0.883 nan 8.150 nan 0.000 0.468 44 D N -0.520 119.914 120.400 0.057 0.000 2.735 44 D HA -0.151 4.489 4.640 0.000 0.000 0.235 44 D C 0.289 176.644 176.300 0.091 0.000 1.175 44 D CA 1.458 55.497 54.000 0.065 0.000 0.683 44 D CB -1.269 39.557 40.800 0.044 0.000 1.008 44 D HN 0.993 nan 8.370 nan 0.000 0.416 45 A N 0.797 123.701 122.820 0.141 0.000 2.282 45 A HA 0.641 4.961 4.320 0.000 0.000 0.319 45 A C 0.296 178.048 177.584 0.280 0.000 1.121 45 A CA -0.472 51.689 52.037 0.206 0.000 0.836 45 A CB 1.373 20.493 19.000 0.200 0.000 1.146 45 A HN 0.160 nan 8.150 nan 0.000 0.494 46 E N 0.674 121.055 120.200 0.302 0.000 2.272 46 E HA 0.386 4.736 4.350 0.000 0.000 0.269 46 E C -1.018 175.794 176.600 0.353 0.000 0.877 46 E CA -0.464 56.092 56.400 0.259 0.000 0.755 46 E CB 2.286 32.066 29.700 0.133 0.000 1.192 46 E HN 0.708 nan 8.360 nan 0.000 0.422 47 M N 4.389 124.175 119.600 0.310 0.000 2.146 47 M HA 0.415 4.895 4.480 0.000 0.000 0.357 47 M C -1.486 174.836 176.300 0.036 0.000 1.261 47 M CA -0.146 55.191 55.300 0.062 0.000 1.106 47 M CB 0.362 33.005 32.600 0.073 0.000 1.612 47 M HN 0.544 nan 8.290 nan 0.000 0.470 48 I N 3.826 124.401 120.570 0.009 0.000 2.569 48 I HA 0.374 4.545 4.170 0.000 0.000 0.296 48 I C -0.912 175.268 176.117 0.106 0.000 1.028 48 I CA -0.847 60.490 61.300 0.060 0.000 1.082 48 I CB 2.261 40.284 38.000 0.038 0.000 1.264 48 I HN 0.581 nan 8.210 nan 0.000 0.429 49 Q N 4.295 124.133 119.800 0.062 0.000 2.290 49 Q HA 0.251 4.591 4.340 0.000 0.000 0.269 49 Q C -0.583 175.354 176.000 -0.104 0.000 1.016 49 Q CA -0.360 55.387 55.803 -0.093 0.000 0.754 49 Q CB 1.173 29.854 28.738 -0.095 0.000 1.247 49 Q HN 0.552 nan 8.270 nan 0.000 0.451 50 D N 3.609 123.926 120.400 -0.138 0.000 2.708 50 D HA -0.202 4.438 4.640 0.000 0.000 0.236 50 D C 0.712 176.982 176.300 -0.050 0.000 1.146 50 D CA 2.413 56.356 54.000 -0.094 0.000 0.662 50 D CB -1.104 39.636 40.800 -0.101 0.000 1.059 50 D HN 1.173 nan 8.370 nan 0.000 0.428 51 G N -0.702 108.078 108.800 -0.033 0.000 2.184 51 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 51 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 51 G C 0.119 175.017 174.900 -0.003 0.000 0.975 51 G CA 0.523 45.616 45.100 -0.013 0.000 0.642 51 G HN 0.580 nan 8.290 nan 0.000 0.536 52 E N -0.075 120.123 120.200 -0.003 0.000 2.179 52 E HA 0.501 4.852 4.350 0.000 0.000 0.275 52 E C -0.049 176.566 176.600 0.025 0.000 0.945 52 E CA -0.880 55.525 56.400 0.008 0.000 0.792 52 E CB 2.448 32.151 29.700 0.004 0.000 1.125 52 E HN 0.066 nan 8.360 nan 0.000 0.397 53 V N 3.626 123.554 119.914 0.023 0.000 2.470 53 V HA -0.021 4.099 4.120 0.000 0.000 0.276 53 V C 1.108 177.216 176.094 0.024 0.000 1.040 53 V CA 0.161 62.477 62.300 0.028 0.000 1.008 53 V CB 0.886 32.720 31.823 0.018 0.000 0.990 53 V HN 0.669 nan 8.190 nan 0.000 0.477 54 V N 1.793 121.727 119.914 0.034 0.000 3.645 54 V HA 0.485 4.605 4.120 0.000 0.000 0.275 54 V C 0.491 176.573 176.094 -0.019 0.000 1.356 54 V CA 0.428 62.745 62.300 0.027 0.000 1.051 54 V CB -0.244 31.627 31.823 0.080 0.000 0.828 54 V HN 0.779 nan 8.190 nan 0.000 0.441 55 K N 0.180 120.550 120.400 -0.050 0.000 2.597 55 K HA 0.650 4.971 4.320 0.000 0.000 0.282 55 K C -1.366 175.055 176.600 -0.297 0.000 0.975 55 K CA -0.709 55.464 56.287 -0.190 0.000 0.867 55 K CB 2.888 35.267 32.500 -0.202 0.000 1.465 55 K HN 0.134 nan 8.250 nan 0.000 0.417 56 R N 1.150 121.342 120.500 -0.514 0.000 2.795 56 R HA 0.549 4.889 4.340 0.000 0.000 0.275 56 R C -1.416 174.475 176.300 -0.682 0.000 0.981 56 R CA -0.939 54.918 56.100 -0.406 0.000 0.917 56 R CB 1.632 31.837 30.300 -0.157 0.000 1.202 56 R HN 0.508 nan 8.270 nan 0.000 0.469 57 Y N -1.445 118.887 120.300 0.054 0.000 2.470 57 Y HA 0.290 4.840 4.550 0.000 0.000 0.341 57 Y C 1.067 176.976 175.900 0.015 0.000 1.021 57 Y CA -0.955 57.163 58.100 0.029 0.000 1.025 57 Y CB 1.963 40.435 38.460 0.019 0.000 1.266 57 Y HN 0.819 nan 8.280 nan 0.000 0.448 58 G N 1.478 110.366 108.800 0.146 0.000 2.421 58 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 58 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 58 G C 0.065 175.011 174.900 0.077 0.000 1.171 58 G CA 0.837 45.987 45.100 0.084 0.000 0.775 58 G HN 0.456 nan 8.290 nan 0.000 0.543 59 K N -1.126 119.319 120.400 0.075 0.000 2.523 59 K HA 0.659 4.979 4.320 0.000 0.000 0.257 59 K C -2.014 174.566 176.600 -0.034 0.000 0.932 59 K CA -0.827 55.470 56.287 0.018 0.000 0.812 59 K CB 2.124 34.625 32.500 0.000 0.000 1.326 59 K HN 0.056 nan 8.250 nan 0.000 0.433 60 I N 3.392 123.888 120.570 -0.122 0.000 2.692 60 I HA 0.388 4.558 4.170 0.000 0.000 0.293 60 I C -1.662 174.300 176.117 -0.259 0.000 1.200 60 I CA -0.957 60.184 61.300 -0.266 0.000 1.036 60 I CB 2.091 39.763 38.000 -0.548 0.000 1.258 60 I HN 0.404 nan 8.210 nan 0.000 0.421 61 V N 7.889 127.662 119.914 -0.235 0.000 2.370 61 V HA 0.457 4.577 4.120 0.000 0.000 0.279 61 V C 0.023 175.981 176.094 -0.227 0.000 1.029 61 V CA -0.325 61.868 62.300 -0.178 0.000 0.870 61 V CB 1.310 33.067 31.823 -0.109 0.000 0.984 61 V HN 0.424 nan 8.190 nan 0.000 0.451 62 I N 5.136 125.575 120.570 -0.217 0.000 2.354 62 I HA 0.474 4.644 4.170 0.000 0.000 0.292 62 I C 0.523 176.594 176.117 -0.076 0.000 0.989 62 I CA -0.610 60.567 61.300 -0.204 0.000 1.188 62 I CB 1.377 39.219 38.000 -0.262 0.000 1.342 62 I HN 0.454 nan 8.210 nan 0.000 0.457 63 R N 3.730 124.203 120.500 -0.044 0.000 2.401 63 R HA 0.121 4.461 4.340 0.000 0.000 0.299 63 R C 1.348 177.660 176.300 0.020 0.000 1.064 63 R CA 0.051 56.147 56.100 -0.006 0.000 1.000 63 R CB 0.810 31.103 30.300 -0.011 0.000 0.973 63 R HN 0.943 nan 8.270 nan 0.000 0.438 64 G N 2.126 110.950 108.800 0.040 0.000 2.479 64 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 64 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 64 G C 0.984 175.911 174.900 0.045 0.000 1.115 64 G CA 0.678 45.809 45.100 0.053 0.000 0.757 64 G HN 0.663 nan 8.290 nan 0.000 0.560 65 D N 0.671 121.090 120.400 0.031 0.000 2.221 65 D HA -0.081 4.559 4.640 0.000 0.000 0.204 65 D C 1.936 178.255 176.300 0.031 0.000 0.982 65 D CA 0.858 54.872 54.000 0.024 0.000 0.857 65 D CB -0.066 40.737 40.800 0.006 0.000 0.934 65 D HN 0.267 nan 8.370 nan 0.000 0.475 66 N N -0.444 118.281 118.700 0.040 0.000 2.280 66 N HA 0.022 4.762 4.740 0.000 0.000 0.192 66 N C -0.442 175.108 175.510 0.067 0.000 1.109 66 N CA 0.010 53.092 53.050 0.053 0.000 0.855 66 N CB 1.272 39.797 38.487 0.062 0.000 0.974 66 N HN 0.065 nan 8.380 nan 0.000 0.482 67 V N 2.167 122.119 119.914 0.064 0.000 2.498 67 V HA 0.063 4.183 4.120 0.000 0.000 0.279 67 V C 1.367 177.493 176.094 0.053 0.000 1.048 67 V CA -0.257 62.085 62.300 0.069 0.000 0.967 67 V CB 1.804 33.666 31.823 0.066 0.000 0.988 67 V HN 0.052 nan 8.190 nan 0.000 0.473 68 L N 5.227 126.482 121.223 0.053 0.000 2.145 68 L HA 0.594 4.934 4.340 0.000 0.000 0.201 68 L C 0.781 177.671 176.870 0.033 0.000 1.075 68 L CA 1.804 56.668 54.840 0.039 0.000 0.773 68 L CB 0.010 42.091 42.059 0.036 0.000 0.936 68 L HN 0.786 nan 8.230 nan 0.000 0.451 69 A N -1.264 121.579 122.820 0.037 0.000 2.599 69 A HA 0.667 4.987 4.320 0.000 0.000 0.290 69 A C -1.505 176.099 177.584 0.034 0.000 1.101 69 A CA -0.489 51.565 52.037 0.029 0.000 0.674 69 A CB 0.892 19.904 19.000 0.021 0.000 1.277 69 A HN 0.022 nan 8.150 nan 0.000 0.419 70 I N 0.842 121.425 120.570 0.022 0.000 2.534 70 I HA 0.548 4.718 4.170 0.000 0.000 0.288 70 I C -0.288 175.835 176.117 0.011 0.000 1.077 70 I CA -0.448 60.864 61.300 0.021 0.000 1.051 70 I CB 2.252 40.256 38.000 0.007 0.000 1.234 70 I HN 0.529 nan 8.210 nan 0.000 0.425 71 S N 7.830 123.540 115.700 0.017 0.000 2.647 71 S HA 0.583 5.053 4.470 0.000 0.000 0.300 71 S C -2.775 171.832 174.600 0.011 0.000 1.129 71 S CA -1.478 56.728 58.200 0.010 0.000 1.029 71 S CB 1.757 64.965 63.200 0.013 0.000 1.007 71 S HN 0.323 nan 8.310 nan 0.000 0.484 72 P HA 0.282 nan 4.420 nan 0.000 0.281 72 P C -0.386 176.918 177.300 0.007 0.000 1.252 72 P CA -0.071 63.031 63.100 0.003 0.000 0.778 72 P CB 1.052 32.748 31.700 -0.006 0.000 0.895 73 T N 0.000 114.561 114.554 0.012 0.000 0.000 73 T HA 0.000 4.350 4.350 0.000 0.000 0.000 73 T CA 0.000 62.108 62.100 0.013 0.000 0.000 73 T CB 0.000 68.879 68.868 0.018 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000