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 1aks_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTCAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XSCAAXAGTE CLISGWGNTK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 17 V N 5.662 125.570 119.914 -0.011 0.000 2.481 17 V HA 0.265 nan 4.120 nan 0.000 0.286 17 V C 0.604 176.699 176.094 0.001 0.000 1.042 17 V CA -0.409 61.891 62.300 -0.000 0.000 0.928 17 V CB 0.435 32.264 31.823 0.009 0.000 0.986 17 V HN 0.223 8.409 8.190 -0.007 0.000 0.462 18 G N 7.524 116.329 108.800 0.009 0.000 2.179 18 G HA2 -0.329 nan 3.960 nan 0.000 0.257 18 G HA3 -0.329 nan 3.960 nan 0.000 0.257 18 G C -0.268 174.652 174.900 0.034 0.000 1.010 18 G CA -0.109 45.005 45.100 0.023 0.000 0.736 18 G HN 0.597 8.892 8.290 0.009 0.000 0.513 19 G N -1.258 107.545 108.800 0.006 0.000 2.606 19 G HA2 0.155 nan 3.960 nan 0.000 0.262 19 G HA3 0.155 nan 3.960 nan 0.000 0.262 19 G C -2.175 172.755 174.900 0.050 0.000 1.394 19 G CA -0.722 44.367 45.100 -0.017 0.000 1.044 19 G HN -0.092 8.165 8.290 -0.013 0.025 0.553 20 Y N -4.100 116.186 120.300 -0.023 0.000 2.605 20 Y HA 0.351 nan 4.550 nan 0.000 0.343 20 Y C -0.484 175.403 175.900 -0.022 0.000 1.036 20 Y CA -2.122 55.968 58.100 -0.017 0.000 1.065 20 Y CB 0.502 38.955 38.460 -0.011 0.000 1.288 20 Y HN -0.408 7.535 8.280 -0.562 0.000 0.481 21 T N 3.705 118.340 114.554 0.134 0.000 2.779 21 T HA 0.055 nan 4.350 nan 0.000 0.296 21 T C -0.320 174.466 174.700 0.144 0.000 0.938 21 T CA -0.006 62.133 62.100 0.065 0.000 1.119 21 T CB -0.577 68.353 68.868 0.104 0.000 0.891 21 T HN 0.037 8.402 8.240 0.209 0.000 0.526 22 C N 5.024 124.337 119.300 0.021 0.000 2.703 22 C HA 0.013 nan 4.460 nan 0.000 0.411 22 C C -0.436 174.602 174.990 0.081 0.000 1.290 22 C CA -0.231 58.819 59.018 0.053 0.000 2.054 22 C CB 0.664 28.374 27.740 -0.050 0.000 2.732 22 C HN 0.576 8.762 8.230 -0.073 0.000 0.650 23 A N 1.493 124.321 122.820 0.012 0.000 2.462 23 A HA -0.050 nan 4.320 nan 0.000 0.243 23 A C -0.636 176.756 177.584 -0.321 0.000 1.076 23 A CA -0.345 51.637 52.037 -0.091 0.000 0.773 23 A CB 0.825 19.800 19.000 -0.042 0.000 1.010 23 A HN 0.387 8.576 8.150 0.064 0.000 0.493 24 A N 2.144 124.661 122.820 -0.504 0.000 2.561 24 A HA -0.171 nan 4.320 nan 0.000 0.251 24 A C -0.294 177.093 177.584 -0.328 0.000 1.062 24 A CA 1.130 52.726 52.037 -0.736 0.000 0.761 24 A CB -0.690 18.062 19.000 -0.413 0.000 0.986 24 A HN 0.193 8.147 8.150 -0.327 0.000 0.510 25 N N 1.760 120.308 118.700 -0.253 0.000 2.747 25 N HA -0.370 nan 4.740 nan 0.000 0.249 25 N C 0.097 175.546 175.510 -0.101 0.000 1.107 25 N CA 1.511 54.497 53.050 -0.105 0.000 0.707 25 N CB -1.342 37.111 38.487 -0.057 0.000 1.054 25 N HN 0.570 8.764 8.380 -0.310 0.000 0.555 26 S N -2.537 113.090 115.700 -0.122 0.000 2.558 26 S HA -0.050 nan 4.470 nan 0.000 0.217 26 S C 0.346 174.884 174.600 -0.103 0.000 0.975 26 S CA 1.003 59.154 58.200 -0.081 0.000 0.912 26 S CB 1.031 64.198 63.200 -0.055 0.000 0.776 26 S HN -0.166 8.023 8.310 -0.158 0.026 0.526 27 I N 1.305 121.757 120.570 -0.197 0.000 2.905 27 I HA 0.408 nan 4.170 nan 0.000 0.297 27 I C -1.432 174.378 176.117 -0.511 0.000 1.358 27 I CA -3.652 57.383 61.300 -0.442 0.000 0.975 27 I CB -0.348 37.378 38.000 -0.457 0.000 1.857 27 I HN -0.078 7.971 8.210 -0.173 0.058 0.612 28 P HA -0.139 nan 4.420 nan 0.000 0.223 28 P C 0.095 177.337 177.300 -0.097 0.000 1.144 28 P CA 2.173 65.194 63.100 -0.131 0.000 0.783 28 P CB -0.374 31.320 31.700 -0.010 0.000 0.771 29 Y N -5.613 114.709 120.300 0.037 0.000 2.482 29 Y HA 0.245 nan 4.550 nan 0.000 0.270 29 Y C -1.023 174.908 175.900 0.053 0.000 1.152 29 Y CA -3.874 54.252 58.100 0.043 0.000 1.292 29 Y CB -1.404 37.075 38.460 0.032 0.000 1.070 29 Y HN -0.645 7.016 8.280 -0.943 0.054 0.528 30 Q N 2.156 121.782 119.800 -0.291 0.000 2.286 30 Q HA 0.023 nan 4.340 nan 0.000 0.267 30 Q C -1.261 174.803 176.000 0.106 0.000 1.028 30 Q CA 0.236 55.991 55.803 -0.081 0.000 0.901 30 Q CB -0.054 28.542 28.738 -0.235 0.000 1.183 30 Q HN -0.428 7.337 8.270 -0.565 0.166 0.392 31 V N 2.119 122.129 119.914 0.159 0.000 2.994 31 V HA 0.880 nan 4.120 nan 0.000 0.318 31 V C -2.051 174.160 176.094 0.194 0.000 1.085 31 V CA -3.509 58.883 62.300 0.152 0.000 0.998 31 V CB 3.228 35.103 31.823 0.086 0.000 1.063 31 V HN -0.005 8.276 8.190 0.151 0.000 0.447 32 S N 0.289 116.019 115.700 0.050 0.000 2.498 32 S HA 0.527 nan 4.470 nan 0.000 0.317 32 S C -0.836 173.669 174.600 -0.159 0.000 1.090 32 S CA -1.941 56.240 58.200 -0.032 0.000 1.089 32 S CB 1.179 64.135 63.200 -0.407 0.000 0.997 32 S HN 0.214 8.521 8.310 -0.006 0.000 0.470 33 L N 7.234 128.268 121.223 -0.314 0.000 2.319 33 L HA 0.403 nan 4.340 nan 0.000 0.280 33 L C -1.566 174.886 176.870 -0.696 0.000 1.099 33 L CA -0.268 54.209 54.840 -0.606 0.000 0.828 33 L CB -0.120 41.323 42.059 -1.026 0.000 1.150 33 L HN 0.778 8.844 8.230 -0.274 0.000 0.442 38 G N 0.439 109.233 108.800 -0.009 0.000 2.493 38 G HA2 -0.194 nan 3.960 nan 0.000 0.206 38 G HA3 -0.194 nan 3.960 nan 0.000 0.206 38 G C -2.095 172.789 174.900 -0.026 0.000 1.109 38 G CA -0.081 45.002 45.100 -0.028 0.000 0.689 38 G HN 0.105 8.686 8.290 -0.020 -0.302 0.516 39 S N -2.403 113.302 115.700 0.008 0.000 2.618 39 S HA 0.267 nan 4.470 nan 0.000 0.277 39 S C -1.840 172.799 174.600 0.065 0.000 1.138 39 S CA -1.580 56.627 58.200 0.011 0.000 0.844 39 S CB 2.232 65.442 63.200 0.016 0.000 1.127 39 S HN -0.847 7.411 8.310 0.043 0.078 0.474 40 H N 2.154 121.174 119.070 -0.084 0.000 3.004 40 H HA -0.164 nan 4.556 nan 0.000 0.316 40 H C -0.620 174.725 175.328 0.029 0.000 1.014 40 H CA 0.539 56.505 56.048 -0.137 0.000 1.454 40 H CB -0.046 29.570 29.762 -0.244 0.000 1.472 40 H HN 0.367 8.681 8.280 0.058 0.000 0.571 41 F N 2.995 122.573 119.950 -0.620 0.000 2.747 41 F HA 0.348 nan 4.527 nan 0.000 0.305 41 F C -1.293 174.192 175.800 -0.524 0.000 1.065 41 F CA -0.471 57.245 58.000 -0.473 0.000 1.230 41 F CB 1.413 40.273 39.000 -0.233 0.000 1.027 41 F HN -0.123 7.661 8.300 -0.860 0.000 0.607 42 c N -0.627 117.375 118.600 -0.997 0.000 3.288 42 c HA 0.371 nan 4.570 nan 0.000 0.318 42 c C -1.049 172.897 174.090 -0.239 0.000 1.356 42 c CA -0.754 55.292 56.329 -0.471 0.000 1.359 42 c CB 4.122 46.459 42.510 -0.289 0.000 1.688 42 c HN -0.791 6.550 8.230 -1.481 0.000 0.467 43 G N -1.002 107.811 108.800 0.022 0.000 2.557 43 G HA2 0.702 nan 3.960 nan 0.000 0.302 43 G HA3 0.702 nan 3.960 nan 0.000 0.302 43 G C -1.941 172.981 174.900 0.037 0.000 1.311 43 G CA -1.270 43.919 45.100 0.147 0.000 1.030 43 G HN 0.457 8.752 8.290 0.009 0.000 0.509 44 G N -4.007 104.842 108.800 0.081 0.000 2.441 44 G HA2 0.316 nan 3.960 nan 0.000 0.294 44 G HA3 0.316 nan 3.960 nan 0.000 0.294 44 G C -2.581 172.389 174.900 0.117 0.000 1.393 44 G CA 0.368 45.508 45.100 0.065 0.000 0.796 44 G HN -0.710 7.656 8.290 0.127 0.000 0.494 45 S N -1.067 114.708 115.700 0.125 0.000 2.547 45 S HA 0.736 nan 4.470 nan 0.000 0.281 45 S C -2.002 172.692 174.600 0.157 0.000 1.118 45 S CA -0.626 57.684 58.200 0.184 0.000 0.947 45 S CB 3.601 66.898 63.200 0.162 0.000 1.053 45 S HN 0.300 8.670 8.310 0.099 0.000 0.482 46 L N 5.100 126.436 121.223 0.187 0.000 2.278 46 L HA 0.531 nan 4.340 nan 0.000 0.287 46 L C -1.106 175.847 176.870 0.137 0.000 1.072 46 L CA -0.427 54.507 54.840 0.156 0.000 0.819 46 L CB 1.056 43.205 42.059 0.150 0.000 1.176 46 L HN 0.414 8.794 8.230 0.251 0.000 0.435 47 I N 1.640 122.285 120.570 0.126 0.000 4.081 47 I HA 0.350 nan 4.170 nan 0.000 0.333 47 I C -1.125 175.053 176.117 0.101 0.000 1.413 47 I CA -1.113 60.238 61.300 0.084 0.000 1.110 47 I CB 0.615 38.650 38.000 0.058 0.000 1.082 47 I HN 0.102 8.405 8.210 0.155 0.000 0.402 48 N N -0.060 118.727 118.700 0.144 0.000 3.171 48 N HA 0.060 nan 4.740 nan 0.000 0.239 48 N C -0.915 174.688 175.510 0.155 0.000 1.275 48 N CA -0.056 53.093 53.050 0.165 0.000 0.920 48 N CB 2.403 41.048 38.487 0.263 0.000 1.554 48 N HN -0.881 7.527 8.380 0.151 0.063 0.504 49 S N 0.461 116.236 115.700 0.125 0.000 2.474 49 S HA -0.249 nan 4.470 nan 0.000 0.235 49 S C 0.595 175.229 174.600 0.057 0.000 0.997 49 S CA 2.224 60.473 58.200 0.082 0.000 0.949 49 S CB 0.259 63.496 63.200 0.063 0.000 0.766 49 S HN 0.529 8.911 8.310 0.121 0.000 0.517 50 Q N -1.424 118.430 119.800 0.091 0.000 2.280 50 Q HA 0.173 nan 4.340 nan 0.000 0.228 50 Q C -1.400 174.405 176.000 -0.324 0.000 0.857 50 Q CA 0.635 56.383 55.803 -0.093 0.000 0.939 50 Q CB 2.349 31.041 28.738 -0.075 0.000 1.114 50 Q HN 0.357 9.116 8.270 0.189 -0.376 0.514 51 W N -2.551 118.765 121.300 0.026 0.000 2.883 51 W HA 0.341 nan 4.660 nan 0.000 0.335 51 W C -1.877 174.660 176.519 0.030 0.000 1.083 51 W CA -0.727 56.633 57.345 0.026 0.000 1.233 51 W CB 2.780 32.252 29.460 0.021 0.000 1.412 51 W HN -0.866 7.445 8.180 0.291 0.044 0.490 52 V N 2.776 122.846 119.914 0.260 0.000 2.555 52 V HA 0.756 nan 4.120 nan 0.000 0.302 52 V C -2.256 173.943 176.094 0.175 0.000 1.038 52 V CA -1.432 60.970 62.300 0.170 0.000 0.887 52 V CB 2.842 34.721 31.823 0.094 0.000 0.991 52 V HN 0.772 9.113 8.190 0.253 0.000 0.434 53 V N 6.735 126.725 119.914 0.127 0.000 2.581 53 V HA 0.859 nan 4.120 nan 0.000 0.303 53 V C -2.459 173.673 176.094 0.063 0.000 1.041 53 V CA -2.460 59.897 62.300 0.096 0.000 0.907 53 V CB 2.866 34.731 31.823 0.071 0.000 0.994 53 V HN 0.647 8.908 8.190 0.118 0.000 0.442 54 S N 6.149 121.873 115.700 0.039 0.000 2.973 54 S HA 0.387 nan 4.470 nan 0.000 0.317 54 S C -2.216 172.360 174.600 -0.041 0.000 1.196 54 S CA -1.768 56.431 58.200 -0.001 0.000 0.894 54 S CB 2.272 65.465 63.200 -0.012 0.000 1.292 54 S HN 0.917 9.255 8.310 0.047 0.000 0.614 55 A N 0.315 123.066 122.820 -0.114 0.000 2.276 55 A HA 0.395 nan 4.320 nan 0.000 0.316 55 A C 0.142 177.554 177.584 -0.286 0.000 1.229 55 A CA -1.428 50.481 52.037 -0.213 0.000 0.851 55 A CB 1.101 19.875 19.000 -0.376 0.000 1.165 55 A HN 0.362 8.438 8.150 -0.123 0.000 0.513 56 A N 5.653 128.256 122.820 -0.363 0.000 2.024 56 A HA -0.261 nan 4.320 nan 0.000 0.220 56 A C 1.218 178.520 177.584 -0.470 0.000 1.164 56 A CA 2.858 54.578 52.037 -0.528 0.000 0.643 56 A CB -0.573 17.807 19.000 -1.033 0.000 0.806 56 A HN 0.898 8.850 8.150 -0.323 0.004 0.451 57 H N -4.897 113.954 119.070 -0.365 0.000 2.556 57 H HA -0.007 nan 4.556 nan 0.000 0.268 57 H C 0.257 175.617 175.328 0.054 0.000 0.996 57 H CA 1.163 57.181 56.048 -0.050 0.000 1.157 57 H CB -0.728 29.093 29.762 0.097 0.000 1.355 57 H HN -0.188 8.044 8.280 -0.394 -0.189 0.597 58 c N -0.466 118.028 118.600 -0.177 0.000 2.791 58 c HA 0.039 nan 4.570 nan 0.000 0.270 58 c C -0.104 174.060 174.090 0.122 0.000 1.257 58 c CA 0.208 56.534 56.329 -0.005 0.000 1.699 58 c CB -1.291 41.186 42.510 -0.056 0.000 1.904 58 c HN -0.253 7.633 8.230 -0.254 0.193 0.603 59 Y N 2.336 122.627 120.300 -0.016 0.000 2.904 59 Y HA -0.286 nan 4.550 nan 0.000 0.336 59 Y C -1.187 174.682 175.900 -0.052 0.000 1.263 59 Y CA 1.710 59.805 58.100 -0.009 0.000 1.547 59 Y CB 0.417 38.871 38.460 -0.010 0.000 1.272 59 Y HN -0.720 7.594 8.280 0.169 0.067 0.596 60 K N 6.764 126.597 120.400 -0.944 0.000 2.542 60 K HA 0.147 nan 4.320 nan 0.000 0.259 60 K C -1.566 174.452 176.600 -0.969 0.000 0.932 60 K CA -0.738 55.093 56.287 -0.760 0.000 0.820 60 K CB 2.024 34.175 32.500 -0.581 0.000 1.345 60 K HN -0.110 7.457 8.250 -1.140 0.000 0.432 61 S N 0.066 115.403 115.700 -0.606 0.000 2.453 61 S HA -0.247 nan 4.470 nan 0.000 0.231 61 S C -0.787 173.692 174.600 -0.202 0.000 1.005 61 S CA 1.469 59.467 58.200 -0.337 0.000 0.949 61 S CB 0.175 63.316 63.200 -0.098 0.000 0.774 61 S HN 0.388 8.452 8.310 -0.410 0.000 0.510 62 R N 0.358 120.738 120.500 -0.200 0.000 2.480 62 R HA 0.227 nan 4.340 nan 0.000 0.306 62 R C -2.368 173.879 176.300 -0.088 0.000 0.958 62 R CA -0.501 55.530 56.100 -0.114 0.000 0.861 62 R CB 1.460 31.706 30.300 -0.090 0.000 1.171 62 R HN -0.598 7.485 8.270 -0.255 0.033 0.445 63 I N 4.220 124.773 120.570 -0.028 0.000 2.692 63 I HA 0.203 nan 4.170 nan 0.000 0.293 63 I C -2.609 173.516 176.117 0.013 0.000 1.200 63 I CA -0.488 60.846 61.300 0.056 0.000 1.036 63 I CB 4.336 42.390 38.000 0.091 0.000 1.258 63 I HN 0.425 8.614 8.210 -0.036 0.000 0.421 64 Q N 5.103 124.904 119.800 0.003 0.000 2.331 64 Q HA 0.633 nan 4.340 nan 0.000 0.267 64 Q C -1.681 174.267 176.000 -0.087 0.000 1.006 64 Q CA -1.689 54.087 55.803 -0.046 0.000 0.818 64 Q CB 3.335 32.025 28.738 -0.080 0.000 1.276 64 Q HN 0.721 8.906 8.270 0.041 0.110 0.450 65 V N 7.591 127.470 119.914 -0.059 0.000 2.498 65 V HA 0.377 nan 4.120 nan 0.000 0.279 65 V C -1.376 174.692 176.094 -0.043 0.000 1.048 65 V CA -0.309 61.955 62.300 -0.059 0.000 0.967 65 V CB 0.355 32.165 31.823 -0.021 0.000 0.988 65 V HN 0.725 8.897 8.190 -0.030 0.000 0.473 66 R N 5.575 126.024 120.500 -0.085 0.000 2.337 66 R HA 0.749 nan 4.340 nan 0.000 0.319 66 R C -1.043 175.294 176.300 0.061 0.000 0.954 66 R CA -1.194 54.888 56.100 -0.031 0.000 0.840 66 R CB 1.235 31.328 30.300 -0.346 0.000 1.164 66 R HN 0.526 8.728 8.270 -0.114 0.000 0.472 70 E N -0.543 119.761 120.200 0.173 0.000 2.301 70 E HA 0.083 nan 4.350 nan 0.000 0.275 70 E C -1.055 175.778 176.600 0.388 0.000 1.030 70 E CA 0.184 56.704 56.400 0.200 0.000 0.852 70 E CB 0.992 30.703 29.700 0.018 0.000 1.060 70 E HN -0.452 7.967 8.360 0.175 0.047 0.401 71 H N 4.468 123.671 119.070 0.222 0.000 2.027 71 H HA 0.183 nan 4.556 nan 0.000 0.209 71 H C -0.906 174.614 175.328 0.320 0.000 0.903 71 H CA 1.575 57.783 56.048 0.267 0.000 1.078 71 H CB 3.259 33.096 29.762 0.124 0.000 1.248 71 H HN -0.155 8.490 8.280 0.259 -0.210 0.432 72 N N 0.982 119.728 118.700 0.077 0.000 2.469 72 N HA 0.151 nan 4.740 nan 0.000 0.239 72 N C 1.663 177.116 175.510 -0.096 0.000 1.053 72 N CA -1.781 51.249 53.050 -0.034 0.000 0.937 72 N CB -0.158 38.330 38.487 0.002 0.000 1.163 72 N HN -0.635 8.244 8.380 0.188 -0.387 0.509 73 I N -0.634 119.769 120.570 -0.279 0.000 2.916 73 I HA -0.207 nan 4.170 nan 0.000 0.267 73 I C 0.076 176.050 176.117 -0.239 0.000 1.263 73 I CA 1.893 62.934 61.300 -0.431 0.000 1.471 73 I CB -0.261 37.231 38.000 -0.847 0.000 1.089 73 I HN 0.199 8.236 8.210 -0.288 0.000 0.468 74 D N -1.926 118.386 120.400 -0.147 0.000 2.349 74 D HA 0.090 nan 4.640 nan 0.000 0.214 74 D C -0.383 175.894 176.300 -0.039 0.000 1.063 74 D CA 0.965 54.914 54.000 -0.085 0.000 0.847 74 D CB 1.147 41.909 40.800 -0.064 0.000 0.933 74 D HN -0.422 8.070 8.370 -0.134 -0.203 0.513 75 V N -0.951 118.949 119.914 -0.023 0.000 2.888 75 V HA 0.167 nan 4.120 nan 0.000 0.309 75 V C -1.347 174.765 176.094 0.030 0.000 1.114 75 V CA -1.167 61.137 62.300 0.007 0.000 0.940 75 V CB 3.670 35.500 31.823 0.012 0.000 1.021 75 V HN -0.761 7.342 8.190 -0.040 0.063 0.426 76 L N 4.125 125.370 121.223 0.037 0.000 2.363 76 L HA -0.042 nan 4.340 nan 0.000 0.286 76 L C 0.112 176.994 176.870 0.019 0.000 1.106 76 L CA 0.591 55.454 54.840 0.038 0.000 0.859 76 L CB -0.403 41.667 42.059 0.020 0.000 1.223 76 L HN 0.317 8.564 8.230 0.028 0.000 0.446 77 E N 2.906 123.123 120.200 0.028 0.000 2.442 77 E HA -0.002 nan 4.350 nan 0.000 0.195 77 E C 0.705 177.309 176.600 0.006 0.000 1.030 77 E CA -0.034 56.382 56.400 0.027 0.000 0.869 77 E CB 0.195 29.927 29.700 0.054 0.000 0.857 77 E HN 0.575 9.401 8.360 0.041 -0.441 0.505 78 G N -1.215 107.575 108.800 -0.015 0.000 2.313 78 G HA2 -0.238 nan 3.960 nan 0.000 0.215 78 G HA3 -0.238 nan 3.960 nan 0.000 0.215 78 G C -0.395 174.476 174.900 -0.048 0.000 1.023 78 G CA 0.562 45.638 45.100 -0.039 0.000 0.626 78 G HN -0.080 8.487 8.290 -0.018 -0.288 0.503 79 N N -0.413 118.274 118.700 -0.022 0.000 2.370 79 N HA -0.059 nan 4.740 nan 0.000 0.198 79 N C -0.744 174.754 175.510 -0.019 0.000 1.156 79 N CA -0.337 52.703 53.050 -0.017 0.000 0.839 79 N CB -0.078 38.413 38.487 0.007 0.000 0.989 79 N HN 0.223 8.536 8.380 -0.002 0.066 0.468 80 E N -0.909 119.257 120.200 -0.057 0.000 2.319 80 E HA 0.054 nan 4.350 nan 0.000 0.268 80 E C -1.047 175.437 176.600 -0.194 0.000 1.050 80 E CA -0.466 55.897 56.400 -0.061 0.000 0.878 80 E CB 0.702 30.390 29.700 -0.020 0.000 1.066 80 E HN -0.563 7.658 8.360 -0.086 0.087 0.406 81 Q N 1.888 121.649 119.800 -0.064 0.000 2.275 81 Q HA 0.330 nan 4.340 nan 0.000 0.266 81 Q C -1.496 174.613 176.000 0.181 0.000 1.002 81 Q CA -1.176 54.584 55.803 -0.071 0.000 0.761 81 Q CB 3.133 31.871 28.738 -0.000 0.000 1.255 81 Q HN 0.167 8.501 8.270 0.107 0.000 0.446 82 F N 2.552 122.484 119.950 -0.029 0.000 2.411 82 F HA 0.659 nan 4.527 nan 0.000 0.352 82 F C -0.188 175.592 175.800 -0.032 0.000 1.123 82 F CA -2.935 55.044 58.000 -0.034 0.000 1.044 82 F CB 0.640 39.618 39.000 -0.037 0.000 1.135 82 F HN 0.265 8.459 8.300 -0.177 0.000 0.461 83 I N 4.654 125.316 120.570 0.153 0.000 2.533 83 I HA 0.112 nan 4.170 nan 0.000 0.290 83 I C -1.505 174.627 176.117 0.025 0.000 1.056 83 I CA -1.156 60.181 61.300 0.061 0.000 1.057 83 I CB 3.605 41.619 38.000 0.024 0.000 1.240 83 I HN 0.540 8.836 8.210 0.143 0.000 0.423 84 N N 5.111 123.816 118.700 0.008 0.000 2.503 84 N HA 0.262 nan 4.740 nan 0.000 0.267 84 N C -0.980 174.508 175.510 -0.036 0.000 1.214 84 N CA -0.485 52.558 53.050 -0.012 0.000 0.959 84 N CB 0.780 39.260 38.487 -0.012 0.000 1.142 84 N HN 0.532 8.920 8.380 0.012 0.000 0.455 85 A N 0.581 123.376 122.820 -0.040 0.000 2.388 85 A HA 0.277 nan 4.320 nan 0.000 0.257 85 A C -1.007 176.539 177.584 -0.063 0.000 1.095 85 A CA -0.128 51.872 52.037 -0.061 0.000 0.791 85 A CB 0.350 19.326 19.000 -0.039 0.000 1.029 85 A HN -0.246 7.886 8.150 -0.030 0.000 0.489 86 A N 3.045 125.807 122.820 -0.096 0.000 2.108 86 A HA 0.203 nan 4.320 nan 0.000 0.206 86 A C -0.226 177.322 177.584 -0.061 0.000 1.212 86 A CA 0.771 52.760 52.037 -0.080 0.000 0.843 86 A CB 1.765 20.701 19.000 -0.108 0.000 0.902 86 A HN 1.030 8.984 8.150 -0.139 0.113 0.477 87 K N -1.676 118.677 120.400 -0.078 0.000 2.543 87 K HA 0.248 nan 4.320 nan 0.000 0.255 87 K C -2.524 174.093 176.600 0.029 0.000 0.934 87 K CA -0.087 56.191 56.287 -0.015 0.000 0.810 87 K CB 3.096 35.580 32.500 -0.027 0.000 1.315 87 K HN -0.696 7.479 8.250 -0.125 0.000 0.433 88 I N 3.096 123.730 120.570 0.107 0.000 2.439 88 I HA 0.509 nan 4.170 nan 0.000 0.285 88 I C -0.672 175.560 176.117 0.192 0.000 1.021 88 I CA -0.819 60.581 61.300 0.168 0.000 1.091 88 I CB 1.960 40.088 38.000 0.214 0.000 1.242 88 I HN 0.207 8.488 8.210 0.117 0.000 0.439 89 I N 8.504 129.184 120.570 0.185 0.000 2.437 89 I HA 0.303 nan 4.170 nan 0.000 0.279 89 I C -0.743 175.427 176.117 0.088 0.000 1.028 89 I CA -1.233 60.145 61.300 0.130 0.000 1.142 89 I CB 1.431 39.518 38.000 0.145 0.000 1.266 89 I HN 1.156 9.375 8.210 0.209 0.116 0.461 90 T N 3.795 118.374 114.554 0.042 0.000 2.882 90 T HA 0.249 nan 4.350 nan 0.000 0.287 90 T C 0.004 174.740 174.700 0.060 0.000 1.014 90 T CA -1.730 60.383 62.100 0.022 0.000 1.049 90 T CB 0.664 69.498 68.868 -0.056 0.000 1.001 90 T HN 0.320 8.568 8.240 0.013 0.000 0.525 91 H N 4.796 123.884 119.070 0.030 0.000 3.004 91 H HA 0.086 nan 4.556 nan 0.000 0.316 91 H C 0.490 175.876 175.328 0.098 0.000 1.014 91 H CA -0.710 55.378 56.048 0.066 0.000 1.454 91 H CB 0.396 30.210 29.762 0.086 0.000 1.472 91 H HN -0.008 8.372 8.280 0.166 0.000 0.571 92 P HA -0.176 nan 4.420 nan 0.000 0.220 92 P C -0.252 177.182 177.300 0.223 0.000 1.144 92 P CA 1.766 64.932 63.100 0.111 0.000 0.800 92 P CB 0.057 31.752 31.700 -0.009 0.000 0.772 93 N N -2.839 116.132 118.700 0.452 0.000 2.234 93 N HA 0.033 nan 4.740 nan 0.000 0.227 93 N C -1.353 174.246 175.510 0.148 0.000 1.151 93 N CA -0.579 52.609 53.050 0.230 0.000 0.865 93 N CB 0.886 39.476 38.487 0.171 0.000 1.066 93 N HN -0.591 8.300 8.380 0.961 0.066 0.515 94 F N 2.700 122.708 119.950 0.097 0.000 2.572 94 F HA -0.225 nan 4.527 nan 0.000 0.370 94 F C -1.270 174.541 175.800 0.019 0.000 1.103 94 F CA 0.853 58.873 58.000 0.034 0.000 1.286 94 F CB 0.464 39.504 39.000 0.066 0.000 1.105 94 F HN -0.297 8.107 8.300 0.427 0.153 0.583 95 N N 7.572 125.776 118.700 -0.826 0.000 2.479 95 N HA 0.170 nan 4.740 nan 0.000 0.261 95 N C 0.246 175.176 175.510 -0.965 0.000 0.979 95 N CA -1.099 51.531 53.050 -0.701 0.000 0.930 95 N CB 1.808 40.111 38.487 -0.306 0.000 1.172 95 N HN 0.174 8.223 8.380 -0.552 0.000 0.499 96 G N 5.252 113.559 108.800 -0.822 0.000 2.448 96 G HA2 -0.220 nan 3.960 nan 0.000 0.219 96 G HA3 -0.220 nan 3.960 nan 0.000 0.219 96 G C 0.774 175.556 174.900 -0.196 0.000 1.127 96 G CA 1.644 46.479 45.100 -0.442 0.000 0.766 96 G HN 0.654 8.546 8.290 -0.662 0.000 0.552 97 N N 0.511 119.101 118.700 -0.184 0.000 2.148 97 N HA -0.102 nan 4.740 nan 0.000 0.186 97 N C 1.738 177.196 175.510 -0.087 0.000 1.031 97 N CA 2.056 55.043 53.050 -0.104 0.000 0.848 97 N CB 0.502 38.935 38.487 -0.090 0.000 1.005 97 N HN 0.022 8.480 8.380 -0.234 -0.218 0.427 98 T N -4.160 110.330 114.554 -0.107 0.000 3.054 98 T HA -0.010 nan 4.350 nan 0.000 0.259 98 T C 1.234 175.913 174.700 -0.035 0.000 1.092 98 T CA -0.081 61.979 62.100 -0.066 0.000 1.121 98 T CB 0.857 69.686 68.868 -0.065 0.000 0.912 98 T HN -0.466 7.953 8.240 -0.147 -0.268 0.489 99 L N -0.386 120.807 121.223 -0.050 0.000 4.291 99 L HA -0.329 nan 4.340 nan 0.000 0.413 99 L C -1.355 175.604 176.870 0.149 0.000 1.162 99 L CA -0.165 54.749 54.840 0.124 0.000 0.961 99 L CB -2.395 39.746 42.059 0.138 0.000 2.095 99 L HN 0.193 8.239 8.230 -0.156 0.090 0.838 100 D N 0.261 120.677 120.400 0.026 0.000 2.390 100 D HA -0.039 nan 4.640 nan 0.000 0.249 100 D C -0.413 175.939 176.300 0.086 0.000 1.144 100 D CA 0.845 54.861 54.000 0.026 0.000 0.880 100 D CB 0.820 41.599 40.800 -0.036 0.000 1.182 100 D HN -0.796 7.489 8.370 -0.065 0.045 0.451 101 N N 0.916 119.644 118.700 0.047 0.000 2.783 101 N HA -0.440 nan 4.740 nan 0.000 0.247 101 N C -1.421 174.209 175.510 0.199 0.000 1.089 101 N CA 0.998 54.032 53.050 -0.028 0.000 0.690 101 N CB -0.417 37.894 38.487 -0.294 0.000 0.991 101 N HN 0.462 8.855 8.380 0.021 0.000 0.552 102 D N -0.425 120.101 120.400 0.209 0.000 2.608 102 D HA 0.112 nan 4.640 nan 0.000 0.224 102 D C -1.270 175.019 176.300 -0.018 0.000 1.123 102 D CA 0.282 54.348 54.000 0.110 0.000 1.030 102 D CB -0.165 40.775 40.800 0.234 0.000 1.093 102 D HN -0.168 8.301 8.370 0.165 0.000 0.497 103 I N 2.403 122.946 120.570 -0.046 0.000 2.802 103 I HA 0.457 nan 4.170 nan 0.000 0.298 103 I C -2.755 173.358 176.117 -0.007 0.000 1.176 103 I CA -1.480 59.818 61.300 -0.004 0.000 1.025 103 I CB 3.644 41.684 38.000 0.066 0.000 1.243 103 I HN -0.202 7.939 8.210 -0.043 0.044 0.424 104 M N 6.101 125.705 119.600 0.006 0.000 2.371 104 M HA 0.602 nan 4.480 nan 0.000 0.287 104 M C -2.881 173.472 176.300 0.088 0.000 1.149 104 M CA -0.921 54.402 55.300 0.039 0.000 0.929 104 M CB 4.465 37.076 32.600 0.018 0.000 1.683 104 M HN 0.094 8.312 8.290 0.009 0.078 0.470 105 L N 3.980 125.284 121.223 0.135 0.000 2.317 105 L HA 0.850 nan 4.340 nan 0.000 0.281 105 L C -1.994 175.053 176.870 0.295 0.000 1.024 105 L CA -1.673 53.305 54.840 0.230 0.000 0.810 105 L CB 2.744 44.926 42.059 0.206 0.000 1.240 105 L HN 0.892 9.082 8.230 0.127 0.116 0.427 106 I N 3.099 123.844 120.570 0.293 0.000 2.418 106 I HA 0.383 nan 4.170 nan 0.000 0.287 106 I C -2.176 173.902 176.117 -0.065 0.000 1.008 106 I CA -1.165 60.212 61.300 0.127 0.000 1.104 106 I CB 2.576 40.615 38.000 0.065 0.000 1.264 106 I HN 0.957 9.362 8.210 0.325 0.000 0.438 107 K N 7.618 127.773 120.400 -0.409 0.000 2.234 107 K HA 0.488 nan 4.320 nan 0.000 0.277 107 K C -1.250 175.061 176.600 -0.481 0.000 1.038 107 K CA -1.514 54.184 56.287 -0.983 0.000 0.888 107 K CB 1.817 33.510 32.500 -1.345 0.000 1.091 107 K HN 0.790 8.782 8.250 -0.240 0.113 0.467 108 L N 6.468 127.446 121.223 -0.408 0.000 2.439 108 L HA 0.008 nan 4.340 nan 0.000 0.269 108 L C 0.488 177.241 176.870 -0.196 0.000 1.179 108 L CA 0.417 55.127 54.840 -0.216 0.000 0.828 108 L CB 0.304 42.275 42.059 -0.147 0.000 1.106 108 L HN 0.277 8.198 8.230 -0.515 0.000 0.467 109 S N 0.560 116.189 115.700 -0.119 0.000 2.453 109 S HA -0.147 nan 4.470 nan 0.000 0.231 109 S C -0.132 174.424 174.600 -0.074 0.000 1.005 109 S CA 1.896 60.042 58.200 -0.091 0.000 0.949 109 S CB 0.506 63.672 63.200 -0.057 0.000 0.774 109 S HN 0.598 8.852 8.310 -0.092 0.000 0.510 110 S N -0.197 115.462 115.700 -0.068 0.000 2.548 110 S HA 0.386 nan 4.470 nan 0.000 0.276 110 S C -2.499 172.072 174.600 -0.049 0.000 1.129 110 S CA -2.501 55.670 58.200 -0.048 0.000 0.931 110 S CB 1.441 64.624 63.200 -0.028 0.000 1.068 110 S HN -0.499 7.733 8.310 -0.072 0.034 0.480 111 P HA -0.040 nan 4.420 nan 0.000 0.265 111 P C -1.746 175.550 177.300 -0.008 0.000 1.193 111 P CA 0.005 63.090 63.100 -0.025 0.000 0.765 111 P CB 0.390 32.086 31.700 -0.007 0.000 0.823 112 A N 5.022 127.844 122.820 0.003 0.000 2.386 112 A HA 0.113 nan 4.320 nan 0.000 0.248 112 A C 0.054 177.650 177.584 0.019 0.000 1.082 112 A CA -0.241 51.805 52.037 0.016 0.000 0.789 112 A CB 1.227 20.246 19.000 0.031 0.000 1.025 112 A HN 0.561 8.619 8.150 0.002 0.094 0.490 113 T N 4.025 118.588 114.554 0.015 0.000 2.738 113 T HA 0.020 nan 4.350 nan 0.000 0.298 113 T C -0.823 173.890 174.700 0.021 0.000 0.962 113 T CA 0.085 62.193 62.100 0.014 0.000 0.972 113 T CB -0.166 68.704 68.868 0.004 0.000 0.928 113 T HN -0.067 8.485 8.240 0.012 -0.306 0.474 114 L N 8.386 129.626 121.223 0.028 0.000 2.410 114 L HA 0.087 nan 4.340 nan 0.000 0.273 114 L C -0.478 176.408 176.870 0.026 0.000 1.144 114 L CA 0.583 55.444 54.840 0.034 0.000 0.863 114 L CB -0.060 42.023 42.059 0.040 0.000 1.140 114 L HN 0.360 8.607 8.230 0.027 0.000 0.463 115 N N 5.167 123.883 118.700 0.027 0.000 3.526 115 N HA 0.154 nan 4.740 nan 0.000 0.328 115 N C 0.211 175.734 175.510 0.021 0.000 1.601 115 N CA -0.324 52.737 53.050 0.020 0.000 0.834 115 N CB 0.862 39.356 38.487 0.012 0.000 1.983 115 N HN 0.483 8.768 8.380 0.033 0.114 0.579 116 S N -0.782 114.926 115.700 0.014 0.000 2.359 116 S HA -0.199 nan 4.470 nan 0.000 0.224 116 S C 0.472 175.079 174.600 0.011 0.000 1.035 116 S CA 3.194 61.401 58.200 0.012 0.000 1.018 116 S CB -0.118 63.085 63.200 0.005 0.000 0.876 116 S HN 0.329 8.646 8.310 0.010 0.000 0.448 117 R N -0.695 119.811 120.500 0.009 0.000 2.334 117 R HA 0.180 nan 4.340 nan 0.000 0.220 117 R C -0.619 175.693 176.300 0.020 0.000 0.917 117 R CA -0.099 56.006 56.100 0.008 0.000 1.073 117 R CB 0.437 30.742 30.300 0.009 0.000 1.056 117 R HN -0.417 8.017 8.270 0.009 -0.159 0.506 118 V N 1.032 120.964 119.914 0.029 0.000 2.498 118 V HA 0.198 nan 4.120 nan 0.000 0.283 118 V C -2.333 173.796 176.094 0.059 0.000 1.015 118 V CA -0.208 62.118 62.300 0.045 0.000 0.867 118 V CB 1.281 33.130 31.823 0.043 0.000 1.025 118 V HN -0.562 7.556 8.190 0.027 0.088 0.441 119 A N 7.920 130.791 122.820 0.086 0.000 2.556 119 A HA 0.689 nan 4.320 nan 0.000 0.294 119 A C -2.132 175.547 177.584 0.159 0.000 1.091 119 A CA -1.292 50.810 52.037 0.108 0.000 0.704 119 A CB 3.491 22.555 19.000 0.106 0.000 1.300 119 A HN -0.109 7.967 8.150 0.089 0.127 0.406 120 T N -3.778 110.851 114.554 0.125 0.000 2.849 120 T HA 0.258 nan 4.350 nan 0.000 0.284 120 T C -0.661 174.088 174.700 0.083 0.000 1.004 120 T CA -1.511 60.658 62.100 0.116 0.000 1.021 120 T CB 0.907 69.821 68.868 0.077 0.000 1.013 120 T HN -0.099 8.199 8.240 0.096 0.000 0.527 121 V N 0.322 120.233 119.914 -0.004 0.000 2.555 121 V HA 0.318 nan 4.120 nan 0.000 0.302 121 V C -0.928 175.095 176.094 -0.119 0.000 1.038 121 V CA -1.630 60.557 62.300 -0.188 0.000 0.887 121 V CB 2.266 33.732 31.823 -0.594 0.000 0.991 121 V HN 0.062 8.265 8.190 0.023 0.000 0.434 122 S N 6.084 121.718 115.700 -0.111 0.000 2.562 122 S HA -0.013 nan 4.470 nan 0.000 0.281 122 S C -0.634 173.919 174.600 -0.077 0.000 1.333 122 S CA 0.534 58.692 58.200 -0.071 0.000 1.052 122 S CB 0.483 63.651 63.200 -0.054 0.000 0.884 122 S HN 0.213 8.447 8.310 -0.127 0.000 0.506 123 L N 4.417 125.609 121.223 -0.051 0.000 2.466 123 L HA 0.267 nan 4.340 nan 0.000 0.257 123 L C -1.371 175.474 176.870 -0.041 0.000 1.189 123 L CA -2.511 52.302 54.840 -0.045 0.000 0.813 123 L CB -0.259 41.778 42.059 -0.035 0.000 1.118 123 L HN 0.018 8.223 8.230 -0.040 0.000 0.471 124 P HA 0.108 nan 4.420 nan 0.000 0.279 124 P C -1.157 176.129 177.300 -0.022 0.000 1.239 124 P CA -0.549 62.535 63.100 -0.028 0.000 0.789 124 P CB 0.530 32.216 31.700 -0.024 0.000 0.933 128 C N 1.075 120.371 119.300 -0.006 0.000 2.656 128 C HA 0.074 nan 4.460 nan 0.000 0.391 128 C C 0.506 175.493 174.990 -0.005 0.000 1.300 128 C CA -0.807 58.208 59.018 -0.005 0.000 2.302 128 C CB -0.047 27.691 27.740 -0.003 0.000 2.655 128 C HN -0.151 8.076 8.230 -0.005 0.000 0.656 129 A N 1.677 124.494 122.820 -0.004 0.000 2.327 129 A HA 0.331 nan 4.320 nan 0.000 0.283 129 A C -1.000 176.583 177.584 -0.001 0.000 1.127 129 A CA -0.290 51.745 52.037 -0.003 0.000 0.810 129 A CB 0.736 19.735 19.000 -0.003 0.000 1.066 129 A HN 0.305 8.453 8.150 -0.004 0.000 0.492 133 G N 1.305 110.109 108.800 0.005 0.000 2.175 133 G HA2 -0.250 nan 3.960 nan 0.000 0.244 133 G HA3 -0.250 nan 3.960 nan 0.000 0.244 133 G C -0.585 174.319 174.900 0.007 0.000 0.982 133 G CA -0.178 44.926 45.100 0.006 0.000 0.641 133 G HN 0.134 8.427 8.290 0.006 0.000 0.527 134 T N 2.168 116.726 114.554 0.006 0.000 2.853 134 T HA -0.130 nan 4.350 nan 0.000 0.298 134 T C -0.103 174.602 174.700 0.009 0.000 0.978 134 T CA 1.528 63.631 62.100 0.006 0.000 1.152 134 T CB 0.303 69.173 68.868 0.004 0.000 0.914 134 T HN -0.398 7.777 8.240 0.005 0.068 0.539 135 E N 4.480 124.687 120.200 0.012 0.000 2.316 135 E HA 0.093 nan 4.350 nan 0.000 0.275 135 E C -0.645 175.966 176.600 0.019 0.000 1.029 135 E CA 0.012 56.423 56.400 0.017 0.000 0.871 135 E CB 0.792 30.504 29.700 0.020 0.000 1.022 135 E HN 0.230 8.596 8.360 0.010 0.000 0.418 136 C N 3.953 123.266 119.300 0.023 0.000 2.913 136 C HA 0.413 nan 4.460 nan 0.000 0.322 136 C C -0.772 174.239 174.990 0.035 0.000 1.292 136 C CA -0.982 58.050 59.018 0.023 0.000 1.649 136 C CB 1.340 29.090 27.740 0.016 0.000 2.139 136 C HN 0.499 8.743 8.230 0.024 0.000 0.475 137 L N 2.207 123.454 121.223 0.040 0.000 2.362 137 L HA 0.433 nan 4.340 nan 0.000 0.275 137 L C -1.219 175.669 176.870 0.030 0.000 0.998 137 L CA -0.154 54.713 54.840 0.045 0.000 0.820 137 L CB 1.739 43.841 42.059 0.071 0.000 1.270 137 L HN 0.131 8.384 8.230 0.038 0.000 0.415 138 I N 4.186 124.752 120.570 -0.006 0.000 2.474 138 I HA 0.384 nan 4.170 nan 0.000 0.294 138 I C -0.989 175.073 176.117 -0.092 0.000 1.005 138 I CA -0.402 60.883 61.300 -0.025 0.000 1.113 138 I CB 1.677 39.666 38.000 -0.019 0.000 1.289 138 I HN 0.108 8.307 8.210 -0.018 0.000 0.436 139 S N 4.603 120.239 115.700 -0.106 0.000 2.618 139 S HA 0.359 nan 4.470 nan 0.000 0.277 139 S C -1.265 173.189 174.600 -0.243 0.000 1.138 139 S CA -0.914 57.153 58.200 -0.223 0.000 0.844 139 S CB 2.402 65.441 63.200 -0.269 0.000 1.127 139 S HN 0.082 8.358 8.310 -0.056 0.000 0.474 140 G N 0.576 109.126 108.800 -0.416 0.000 2.339 140 G HA2 -0.091 nan 3.960 nan 0.000 0.302 140 G HA3 -0.091 nan 3.960 nan 0.000 0.302 140 G C -1.894 172.745 174.900 -0.435 0.000 1.425 140 G CA 0.613 45.484 45.100 -0.382 0.000 0.899 140 G HN 0.096 8.077 8.290 -0.514 0.000 0.619 141 W N 0.773 122.007 121.300 -0.110 0.000 3.151 141 W HA 0.259 nan 4.660 nan 0.000 0.424 141 W C 0.282 176.808 176.519 0.012 0.000 1.012 141 W CA -0.348 56.903 57.345 -0.157 0.000 2.018 141 W CB 0.241 29.416 29.460 -0.474 0.000 1.087 141 W HN 0.364 8.691 8.180 0.245 0.000 0.740 142 G N -0.593 108.330 108.800 0.206 0.000 2.588 142 G HA2 0.028 nan 3.960 nan 0.000 0.278 142 G HA3 0.028 nan 3.960 nan 0.000 0.278 142 G C -1.209 173.755 174.900 0.108 0.000 1.307 142 G CA -0.723 44.483 45.100 0.178 0.000 1.016 142 G HN -0.512 7.752 8.290 0.115 0.095 0.503 143 N N -1.583 117.171 118.700 0.090 0.000 2.356 143 N HA -0.111 nan 4.740 nan 0.000 0.252 143 N C 0.353 175.886 175.510 0.038 0.000 1.241 143 N CA 0.920 54.007 53.050 0.061 0.000 0.861 143 N CB 0.754 39.274 38.487 0.055 0.000 1.075 143 N HN -0.098 8.341 8.380 0.098 0.000 0.461 144 T N -1.594 112.978 114.554 0.029 0.000 3.092 144 T HA 0.068 nan 4.350 nan 0.000 0.258 144 T C -0.067 174.643 174.700 0.016 0.000 1.031 144 T CA 0.106 62.215 62.100 0.015 0.000 0.925 144 T CB 0.541 69.415 68.868 0.010 0.000 1.036 144 T HN 0.207 8.468 8.240 0.034 0.000 0.544 145 K N 0.000 120.413 120.400 0.021 0.000 2.780 145 K HA 0.000 nan 4.320 nan 0.000 0.191 145 K CA 0.000 56.298 56.287 0.019 0.000 0.838 145 K CB 0.000 32.511 32.500 0.019 0.000 1.064 145 K HN 0.000 8.205 8.250 0.026 0.060 0.543