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 2ra6_1_C DATA FIRST_RESID 24 DATA SEQUENCE LSRHWHTVVL ASSDRSLIEE EGPFRNFIQN ITVESGNLNG FFLTRKNGQc DATA SEQUENCE IPLYLTAFKT EEARQFKLNY YGTNDVYYES SKPNEYAKFI FYNYHDGKVN DATA SEQUENCE VVANLFGRTP NLSNEIKKRF EEDFMNRGFR RENILDISEV DHc 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.118 176.870 0.414 0.000 1.165 24 L CA 0.000 55.069 54.840 0.382 0.000 0.813 24 L CB 0.000 42.102 42.059 0.071 0.000 0.961 25 S N 1.532 117.351 115.700 0.199 0.000 3.829 25 S HA 0.593 5.063 4.470 0.000 0.000 0.250 25 S C 0.254 174.909 174.600 0.092 0.000 1.263 25 S CA 0.929 59.207 58.200 0.129 0.000 0.955 25 S CB -0.594 62.647 63.200 0.068 0.000 1.611 25 S HN 0.371 nan 8.310 nan 0.000 0.483 26 R N 2.189 122.749 120.500 0.101 0.000 3.574 26 R HA 0.390 4.730 4.340 0.000 0.000 0.259 26 R C -1.109 175.090 176.300 -0.168 0.000 0.963 26 R CA -0.337 55.723 56.100 -0.065 0.000 0.804 26 R CB -0.225 29.969 30.300 -0.177 0.000 1.680 26 R HN 0.697 nan 8.270 nan 0.000 0.407 27 H N -0.359 118.468 119.070 -0.406 0.000 2.819 27 H HA 0.562 5.118 4.556 0.000 0.000 0.303 27 H C -1.078 173.869 175.328 -0.635 0.000 1.058 27 H CA 0.970 56.784 56.048 -0.391 0.000 1.471 27 H CB 0.259 29.855 29.762 -0.276 0.000 1.480 27 H HN 0.507 nan 8.280 nan 0.000 0.517 28 W N 3.407 124.437 121.300 -0.451 0.000 3.031 28 W HA 0.379 5.039 4.660 0.000 0.000 0.337 28 W C -0.752 175.392 176.519 -0.626 0.000 1.187 28 W CA -0.774 56.363 57.345 -0.347 0.000 1.166 28 W CB 1.491 30.750 29.460 -0.335 0.000 1.437 28 W HN 0.538 nan 8.180 nan 0.000 0.551 29 H N 0.520 119.615 119.070 0.043 0.000 2.717 29 H HA 0.319 4.875 4.556 0.000 0.000 0.366 29 H C -0.839 174.467 175.328 -0.037 0.000 1.132 29 H CA -0.693 55.327 56.048 -0.046 0.000 1.180 29 H CB 2.320 32.115 29.762 0.055 0.000 1.678 29 H HN 0.118 nan 8.280 nan 0.000 0.537 30 T N 2.604 117.184 114.554 0.043 0.000 2.761 30 T HA 0.143 4.493 4.350 0.000 0.000 0.296 30 T C 1.375 176.168 174.700 0.156 0.000 0.934 30 T CA -0.229 61.956 62.100 0.142 0.000 1.091 30 T CB 0.846 69.801 68.868 0.145 0.000 0.896 30 T HN 0.312 nan 8.240 nan 0.000 0.515 31 V N 3.693 123.700 119.914 0.155 0.000 2.908 31 V HA 0.203 4.324 4.120 0.000 0.000 0.240 31 V C 0.374 176.461 176.094 -0.012 0.000 1.117 31 V CA 0.323 62.660 62.300 0.060 0.000 1.133 31 V CB 0.576 32.430 31.823 0.052 0.000 0.857 31 V HN 0.617 nan 8.190 nan 0.000 0.478 32 V N 1.165 121.035 119.914 -0.074 0.000 2.841 32 V HA 0.536 4.656 4.120 0.000 0.000 0.310 32 V C -1.001 175.052 176.094 -0.068 0.000 1.090 32 V CA -0.488 61.757 62.300 -0.091 0.000 0.930 32 V CB 2.489 34.221 31.823 -0.151 0.000 1.014 32 V HN 0.137 nan 8.190 nan 0.000 0.425 33 L N 3.040 124.253 121.223 -0.017 0.000 2.370 33 L HA 1.002 5.342 4.340 0.000 0.000 0.266 33 L C -0.200 176.593 176.870 -0.128 0.000 1.002 33 L CA -0.624 54.186 54.840 -0.050 0.000 0.818 33 L CB 2.205 44.216 42.059 -0.081 0.000 1.325 33 L HN 0.835 nan 8.230 nan 0.000 0.418 34 A N 1.622 124.276 122.820 -0.277 0.000 2.574 34 A HA 0.825 5.145 4.320 0.000 0.000 0.297 34 A C -1.155 176.041 177.584 -0.646 0.000 1.062 34 A CA -0.444 51.175 52.037 -0.697 0.000 0.686 34 A CB 2.221 20.392 19.000 -1.383 0.000 1.285 34 A HN 0.520 nan 8.150 nan 0.000 0.403 35 S N -0.423 114.957 115.700 -0.532 0.000 2.565 35 S HA 0.541 5.011 4.470 0.000 0.000 0.269 35 S C 0.998 175.502 174.600 -0.160 0.000 1.153 35 S CA 0.320 58.341 58.200 -0.299 0.000 0.835 35 S CB 1.344 64.385 63.200 -0.264 0.000 1.122 35 S HN 1.798 nan 8.310 nan 0.000 0.462 36 S N 1.275 116.805 115.700 -0.282 0.000 2.447 36 S HA 0.041 4.511 4.470 0.000 0.000 0.233 36 S C 0.312 174.901 174.600 -0.019 0.000 1.006 36 S CA 0.850 58.881 58.200 -0.282 0.000 0.957 36 S CB -0.281 62.825 63.200 -0.157 0.000 0.773 36 S HN 0.681 nan 8.310 nan 0.000 0.507 37 D N 0.832 121.205 120.400 -0.046 0.000 2.454 37 D HA 0.314 4.954 4.640 0.000 0.000 0.247 37 D C 0.739 177.020 176.300 -0.032 0.000 1.129 37 D CA -0.621 53.376 54.000 -0.005 0.000 0.877 37 D CB 1.021 41.825 40.800 0.006 0.000 1.082 37 D HN 0.084 nan 8.370 nan 0.000 0.537 38 R N 1.864 122.360 120.500 -0.006 0.000 2.139 38 R HA -0.175 4.165 4.340 0.000 0.000 0.243 38 R C 1.748 178.030 176.300 -0.030 0.000 1.145 38 R CA 1.907 57.994 56.100 -0.021 0.000 0.976 38 R CB 0.116 30.422 30.300 0.009 0.000 0.866 38 R HN 0.452 nan 8.270 nan 0.000 0.449 39 S N 0.191 115.881 115.700 -0.016 0.000 2.419 39 S HA -0.121 4.349 4.470 0.000 0.000 0.233 39 S C 1.956 176.526 174.600 -0.050 0.000 1.016 39 S CA 0.949 59.136 58.200 -0.022 0.000 0.974 39 S CB -0.362 62.837 63.200 -0.002 0.000 0.786 39 S HN 0.376 nan 8.310 nan 0.000 0.492 40 L N 0.957 122.144 121.223 -0.060 0.000 2.201 40 L HA 0.101 4.441 4.340 0.000 0.000 0.212 40 L C 2.229 179.060 176.870 -0.065 0.000 1.105 40 L CA 1.305 56.102 54.840 -0.071 0.000 0.775 40 L CB -0.547 41.462 42.059 -0.083 0.000 0.913 40 L HN 0.548 nan 8.230 nan 0.000 0.440 41 I N -4.679 115.841 120.570 -0.083 0.000 4.082 41 I HA 0.237 4.407 4.170 0.000 0.000 0.337 41 I C 0.595 176.669 176.117 -0.073 0.000 1.352 41 I CA -0.339 60.904 61.300 -0.094 0.000 1.097 41 I CB 0.088 38.018 38.000 -0.116 0.000 1.048 41 I HN 0.031 nan 8.210 nan 0.000 0.393 42 E N 2.271 122.439 120.200 -0.054 0.000 2.385 42 E HA 0.228 4.578 4.350 0.000 0.000 0.254 42 E C -0.356 176.227 176.600 -0.029 0.000 1.228 42 E CA -0.667 55.716 56.400 -0.028 0.000 0.956 42 E CB 0.628 30.318 29.700 -0.017 0.000 1.116 42 E HN 0.273 nan 8.360 nan 0.000 0.507 43 E N 1.390 121.588 120.200 -0.003 0.000 2.502 43 E HA -0.139 4.211 4.350 0.000 0.000 0.261 43 E C -0.228 176.359 176.600 -0.020 0.000 0.974 43 E CA 0.371 56.774 56.400 0.004 0.000 0.936 43 E CB 0.213 29.924 29.700 0.020 0.000 0.926 43 E HN 0.390 nan 8.360 nan 0.000 0.459 44 E N -0.670 119.513 120.200 -0.030 0.000 3.916 44 E HA -0.166 4.184 4.350 0.000 0.000 0.331 44 E C 0.296 176.843 176.600 -0.088 0.000 0.729 44 E CA 1.223 57.595 56.400 -0.047 0.000 1.222 44 E CB -1.851 27.833 29.700 -0.026 0.000 1.633 44 E HN 0.709 nan 8.360 nan 0.000 0.437 45 G N 1.180 109.917 108.800 -0.105 0.000 2.442 45 G HA2 0.332 4.293 3.960 0.000 0.000 0.249 45 G HA3 0.332 4.293 3.960 0.000 0.000 0.249 45 G C -1.442 173.321 174.900 -0.227 0.000 1.263 45 G CA -0.727 44.284 45.100 -0.149 0.000 0.846 45 G HN -0.131 nan 8.290 nan 0.000 0.555 46 P HA -0.071 nan 4.420 nan 0.000 0.219 46 P C 0.789 177.790 177.300 -0.498 0.000 1.146 46 P CA 1.038 63.812 63.100 -0.543 0.000 0.808 46 P CB 0.103 31.080 31.700 -1.205 0.000 0.779 47 F N -1.891 117.860 119.950 -0.331 0.000 2.639 47 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 47 F C 1.272 176.829 175.800 -0.405 0.000 1.097 47 F CA -0.346 57.444 58.000 -0.350 0.000 1.294 47 F CB 0.014 38.807 39.000 -0.346 0.000 1.027 47 F HN -0.325 nan 8.300 nan 0.000 0.550 48 R N 1.948 122.277 120.500 -0.285 0.000 3.657 48 R HA 0.172 4.512 4.340 0.000 0.000 0.220 48 R C -0.819 175.030 176.300 -0.752 0.000 1.548 48 R CA 0.015 55.860 56.100 -0.425 0.000 1.465 48 R CB -0.630 29.500 30.300 -0.283 0.000 1.330 48 R HN 0.078 nan 8.270 nan 0.000 0.707 49 N N 2.399 120.634 118.700 -0.775 0.000 2.314 49 N HA 0.268 5.008 4.740 0.000 0.000 0.304 49 N C -1.338 173.745 175.510 -0.711 0.000 1.073 49 N CA -0.376 52.199 53.050 -0.791 0.000 0.822 49 N CB 1.480 39.540 38.487 -0.712 0.000 1.280 49 N HN 0.122 nan 8.380 nan 0.000 0.489 50 F N 1.283 121.213 119.950 -0.033 0.000 2.375 50 F HA 0.396 4.923 4.527 0.000 0.000 0.361 50 F C 0.760 176.429 175.800 -0.218 0.000 1.117 50 F CA -0.988 56.956 58.000 -0.093 0.000 1.037 50 F CB 0.611 39.578 39.000 -0.055 0.000 1.192 50 F HN 0.294 nan 8.300 nan 0.000 0.452 51 I N 3.484 123.879 120.570 -0.292 0.000 2.813 51 I HA 0.021 4.191 4.170 0.000 0.000 0.287 51 I C 0.862 176.544 176.117 -0.726 0.000 1.196 51 I CA 0.774 61.548 61.300 -0.878 0.000 1.421 51 I CB 0.688 37.852 38.000 -1.393 0.000 1.365 51 I HN 0.612 nan 8.210 nan 0.000 0.591 52 Q N 4.206 123.515 119.800 -0.818 0.000 2.532 52 Q HA 0.254 4.594 4.340 0.000 0.000 0.247 52 Q C -0.512 175.195 176.000 -0.489 0.000 0.872 52 Q CA 0.393 55.788 55.803 -0.680 0.000 0.963 52 Q CB 0.135 28.393 28.738 -0.799 0.000 1.159 52 Q HN 0.896 nan 8.270 nan 0.000 0.598 53 N N -0.773 117.715 118.700 -0.355 0.000 3.043 53 N HA 0.484 5.224 4.740 0.000 0.000 0.243 53 N C -1.459 173.999 175.510 -0.087 0.000 1.347 53 N CA -0.533 52.444 53.050 -0.121 0.000 0.896 53 N CB 0.997 39.475 38.487 -0.014 0.000 1.501 53 N HN -0.091 nan 8.380 nan 0.000 0.504 54 I N 0.271 120.883 120.570 0.070 0.000 2.499 54 I HA 0.457 4.627 4.170 0.000 0.000 0.288 54 I C -0.821 175.331 176.117 0.058 0.000 1.048 54 I CA -0.606 60.709 61.300 0.026 0.000 1.062 54 I CB 2.385 40.416 38.000 0.051 0.000 1.238 54 I HN 0.546 nan 8.210 nan 0.000 0.426 55 T N 5.187 119.750 114.554 0.014 0.000 2.792 55 T HA 0.428 4.778 4.350 0.000 0.000 0.280 55 T C -0.293 174.405 174.700 -0.004 0.000 0.990 55 T CA -0.468 61.643 62.100 0.018 0.000 0.960 55 T CB 1.938 70.815 68.868 0.014 0.000 0.939 55 T HN 0.152 nan 8.240 nan 0.000 0.439 56 V N 3.706 123.626 119.914 0.010 0.000 2.406 56 V HA 0.458 4.579 4.120 0.000 0.000 0.272 56 V C 0.268 176.370 176.094 0.013 0.000 1.043 56 V CA -0.450 61.855 62.300 0.008 0.000 0.915 56 V CB 1.056 32.896 31.823 0.028 0.000 0.988 56 V HN 0.877 nan 8.190 nan 0.000 0.466 57 E N 3.045 123.249 120.200 0.007 0.000 2.260 57 E HA 0.392 4.742 4.350 0.000 0.000 0.266 57 E C -0.047 176.572 176.600 0.032 0.000 0.887 57 E CA -0.369 56.040 56.400 0.015 0.000 0.777 57 E CB 1.558 31.259 29.700 0.002 0.000 1.205 57 E HN 0.689 nan 8.360 nan 0.000 0.414 58 S N 2.869 118.596 115.700 0.045 0.000 3.587 58 S HA -0.250 4.220 4.470 0.000 0.000 0.337 58 S C 0.984 175.633 174.600 0.081 0.000 1.119 58 S CA 1.154 59.391 58.200 0.061 0.000 0.976 58 S CB -1.608 61.634 63.200 0.071 0.000 0.922 58 S HN 1.224 nan 8.310 nan 0.000 0.503 59 G N -0.013 108.837 108.800 0.083 0.000 2.205 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 59 G C -0.153 174.856 174.900 0.182 0.000 0.980 59 G CA 0.238 45.411 45.100 0.122 0.000 0.632 59 G HN 0.633 nan 8.290 nan 0.000 0.533 60 N N 0.138 118.901 118.700 0.107 0.000 2.508 60 N HA 0.586 5.326 4.740 0.000 0.000 0.285 60 N C 0.114 175.589 175.510 -0.058 0.000 1.144 60 N CA -0.244 52.831 53.050 0.040 0.000 0.978 60 N CB 1.101 39.517 38.487 -0.118 0.000 1.180 60 N HN 0.245 nan 8.380 nan 0.000 0.484 61 L N 1.996 123.111 121.223 -0.181 0.000 2.262 61 L HA 0.329 4.669 4.340 0.000 0.000 0.288 61 L C -0.207 176.541 176.870 -0.203 0.000 1.035 61 L CA -0.727 53.971 54.840 -0.236 0.000 0.820 61 L CB 0.485 42.278 42.059 -0.443 0.000 1.204 61 L HN 0.195 nan 8.230 nan 0.000 0.424 62 N N 3.206 121.832 118.700 -0.123 0.000 2.437 62 N HA 0.305 5.045 4.740 0.000 0.000 0.243 62 N C 0.101 175.591 175.510 -0.032 0.000 1.041 62 N CA -0.079 52.933 53.050 -0.065 0.000 0.940 62 N CB 2.033 40.505 38.487 -0.025 0.000 1.133 62 N HN 0.714 nan 8.380 nan 0.000 0.506 63 G N 0.915 109.709 108.800 -0.011 0.000 2.371 63 G HA2 0.485 4.445 3.960 0.000 0.000 0.326 63 G HA3 0.485 4.445 3.960 0.000 0.000 0.326 63 G C -1.203 173.680 174.900 -0.027 0.000 1.127 63 G CA -0.350 44.681 45.100 -0.116 0.000 0.885 63 G HN 0.372 nan 8.290 nan 0.000 0.477 64 F N 3.107 122.788 119.950 -0.448 0.000 2.427 64 F HA 0.784 5.311 4.527 0.000 0.000 0.348 64 F C -1.579 173.845 175.800 -0.626 0.000 1.125 64 F CA -2.542 55.162 58.000 -0.493 0.000 0.989 64 F CB 0.796 39.568 39.000 -0.380 0.000 1.165 64 F HN 0.277 nan 8.300 nan 0.000 0.442 65 F N 5.003 124.520 119.950 -0.721 0.000 2.618 65 F HA 0.708 5.235 4.527 0.000 0.000 0.332 65 F C -0.813 174.563 175.800 -0.705 0.000 1.061 65 F CA -1.089 56.487 58.000 -0.707 0.000 0.974 65 F CB 1.642 40.354 39.000 -0.481 0.000 1.310 65 F HN 0.232 nan 8.300 nan 0.000 0.491 66 L N 0.638 121.727 121.223 -0.223 0.000 2.362 66 L HA 0.709 5.049 4.340 0.000 0.000 0.271 66 L C -0.511 176.363 176.870 0.007 0.000 1.002 66 L CA -0.521 54.262 54.840 -0.096 0.000 0.818 66 L CB 2.434 44.476 42.059 -0.028 0.000 1.298 66 L HN 0.663 nan 8.230 nan 0.000 0.420 67 T N 1.977 116.534 114.554 0.005 0.000 2.916 67 T HA 0.389 4.739 4.350 0.000 0.000 0.305 67 T C -0.930 173.804 174.700 0.057 0.000 1.119 67 T CA -0.654 61.423 62.100 -0.038 0.000 1.008 67 T CB 1.800 70.586 68.868 -0.135 0.000 1.129 67 T HN 0.611 nan 8.240 nan 0.000 0.480 68 R N 1.763 122.317 120.500 0.090 0.000 2.308 68 R HA 0.685 5.025 4.340 0.000 0.000 0.305 68 R C -0.777 175.545 176.300 0.038 0.000 1.053 68 R CA -0.372 55.783 56.100 0.090 0.000 0.957 68 R CB 0.334 30.713 30.300 0.131 0.000 1.022 68 R HN 0.738 nan 8.270 nan 0.000 0.461 69 K N 1.656 122.076 120.400 0.034 0.000 2.588 69 K HA 0.348 4.668 4.320 0.000 0.000 0.250 69 K C 0.010 176.625 176.600 0.024 0.000 0.972 69 K CA 0.001 56.302 56.287 0.022 0.000 0.821 69 K CB 0.480 32.990 32.500 0.018 0.000 1.249 69 K HN 1.006 nan 8.250 nan 0.000 0.442 70 N N -0.021 118.690 118.700 0.020 0.000 2.714 70 N HA 0.083 4.823 4.740 0.000 0.000 0.250 70 N C 2.143 177.665 175.510 0.019 0.000 1.117 70 N CA 2.446 55.507 53.050 0.018 0.000 0.719 70 N CB -1.915 36.583 38.487 0.018 0.000 1.081 70 N HN 2.633 nan 8.380 nan 0.000 0.557 71 G N -3.324 105.490 108.800 0.023 0.000 2.176 71 G HA2 -0.164 3.796 3.960 0.000 0.000 0.253 71 G HA3 -0.164 3.796 3.960 0.000 0.000 0.253 71 G C -0.221 174.693 174.900 0.023 0.000 0.979 71 G CA 0.851 45.964 45.100 0.022 0.000 0.641 71 G HN 1.260 nan 8.290 nan 0.000 0.530 72 Q N -0.576 119.241 119.800 0.028 0.000 2.306 72 Q HA 0.559 4.899 4.340 0.000 0.000 0.265 72 Q C -0.195 175.830 176.000 0.041 0.000 1.022 72 Q CA -0.491 55.330 55.803 0.030 0.000 0.853 72 Q CB 1.841 30.596 28.738 0.030 0.000 1.327 72 Q HN 0.296 nan 8.270 nan 0.000 0.449 73 c N 3.758 122.383 118.600 0.043 0.000 2.227 73 c HA 0.419 4.989 4.570 0.000 0.000 0.333 73 c C 0.878 175.004 174.090 0.060 0.000 1.145 73 c CA -0.773 55.589 56.329 0.056 0.000 1.643 73 c CB -1.937 40.599 42.510 0.043 0.000 2.185 73 c HN 0.592 nan 8.230 nan 0.000 0.497 74 I N 1.896 122.501 120.570 0.058 0.000 2.428 74 I HA 0.535 4.705 4.170 0.000 0.000 0.296 74 I C -2.698 173.464 176.117 0.075 0.000 0.985 74 I CA -2.336 59.007 61.300 0.070 0.000 1.260 74 I CB 0.771 38.807 38.000 0.060 0.000 1.389 74 I HN 0.217 nan 8.210 nan 0.000 0.484 75 P HA 0.247 nan 4.420 nan 0.000 0.271 75 P C -1.093 176.265 177.300 0.096 0.000 1.218 75 P CA -0.205 63.004 63.100 0.182 0.000 0.780 75 P CB 0.789 32.701 31.700 0.354 0.000 0.901 76 L N 4.424 125.630 121.223 -0.029 0.000 2.441 76 L HA 0.460 4.800 4.340 0.000 0.000 0.270 76 L C -1.888 174.960 176.870 -0.036 0.000 0.973 76 L CA -0.623 54.210 54.840 -0.011 0.000 0.842 76 L CB 0.704 42.693 42.059 -0.118 0.000 1.239 76 L HN 0.231 nan 8.230 nan 0.000 0.406 77 Y N 5.617 126.022 120.300 0.174 0.000 2.335 77 Y HA 0.738 5.288 4.550 0.000 0.000 0.338 77 Y C -0.334 175.626 175.900 0.100 0.000 0.977 77 Y CA -0.482 57.724 58.100 0.176 0.000 1.114 77 Y CB 1.609 40.134 38.460 0.108 0.000 1.182 77 Y HN 0.461 nan 8.280 nan 0.000 0.463 78 L N 1.996 123.356 121.223 0.228 0.000 2.327 78 L HA 0.748 5.088 4.340 0.000 0.000 0.258 78 L C -0.641 176.270 176.870 0.070 0.000 1.024 78 L CA -0.867 54.042 54.840 0.116 0.000 0.825 78 L CB 2.771 44.823 42.059 -0.012 0.000 1.386 78 L HN 0.458 nan 8.230 nan 0.000 0.417 79 T N 1.127 115.673 114.554 -0.013 0.000 2.881 79 T HA 0.574 4.924 4.350 0.000 0.000 0.291 79 T C -0.551 173.960 174.700 -0.314 0.000 0.990 79 T CA -0.459 61.492 62.100 -0.249 0.000 0.976 79 T CB 1.650 70.226 68.868 -0.486 0.000 0.970 79 T HN 0.608 nan 8.240 nan 0.000 0.438 80 A N 3.793 126.449 122.820 -0.273 0.000 2.260 80 A HA 0.730 5.050 4.320 0.000 0.000 0.312 80 A C -0.472 177.065 177.584 -0.079 0.000 1.321 80 A CA -0.474 51.498 52.037 -0.108 0.000 0.928 80 A CB -0.283 18.592 19.000 -0.208 0.000 1.158 80 A HN 0.716 nan 8.150 nan 0.000 0.542 81 F N 2.129 122.192 119.950 0.188 0.000 2.399 81 F HA 0.328 4.855 4.527 0.000 0.000 0.342 81 F C 1.256 177.217 175.800 0.268 0.000 1.106 81 F CA -0.254 57.867 58.000 0.202 0.000 1.196 81 F CB 1.147 40.218 39.000 0.118 0.000 1.163 81 F HN 0.658 nan 8.300 nan 0.000 0.547 82 K N 0.411 121.039 120.400 0.380 0.000 2.276 82 K HA 0.475 4.795 4.320 0.000 0.000 0.259 82 K C -0.023 176.592 176.600 0.026 0.000 1.001 82 K CA -0.458 55.891 56.287 0.103 0.000 0.927 82 K CB 0.640 33.186 32.500 0.077 0.000 0.969 82 K HN 0.763 nan 8.250 nan 0.000 0.490 83 T N -2.086 112.393 114.554 -0.126 0.000 2.724 83 T HA 0.211 4.561 4.350 0.000 0.000 0.274 83 T C 0.732 175.387 174.700 -0.074 0.000 0.984 83 T CA -0.850 61.206 62.100 -0.073 0.000 1.024 83 T CB 1.260 70.073 68.868 -0.092 0.000 1.320 83 T HN 0.654 nan 8.240 nan 0.000 0.555 84 E N 0.324 120.498 120.200 -0.043 0.000 2.204 84 E HA -0.016 4.334 4.350 0.000 0.000 0.194 84 E C 0.199 176.777 176.600 -0.036 0.000 0.989 84 E CA 0.712 57.094 56.400 -0.028 0.000 0.824 84 E CB 0.125 29.818 29.700 -0.012 0.000 0.756 84 E HN 0.474 nan 8.360 nan 0.000 0.477 85 E N 0.716 120.885 120.200 -0.051 0.000 2.227 85 E HA 0.339 4.689 4.350 0.000 0.000 0.282 85 E C -0.431 176.113 176.600 -0.093 0.000 1.015 85 E CA -0.294 56.083 56.400 -0.038 0.000 0.823 85 E CB 1.475 31.180 29.700 0.007 0.000 1.081 85 E HN 0.091 nan 8.360 nan 0.000 0.396 86 A N 3.400 126.190 122.820 -0.049 0.000 2.466 86 A HA 0.112 4.432 4.320 0.000 0.000 0.238 86 A C 1.105 178.656 177.584 -0.055 0.000 1.074 86 A CA 0.628 52.629 52.037 -0.060 0.000 0.774 86 A CB -0.035 18.969 19.000 0.006 0.000 1.015 86 A HN 0.885 nan 8.150 nan 0.000 0.498 87 R N -0.635 119.818 120.500 -0.078 0.000 4.023 87 R HA -0.246 4.094 4.340 0.000 0.000 0.368 87 R C -0.063 176.226 176.300 -0.018 0.000 1.187 87 R CA 2.019 58.180 56.100 0.101 0.000 1.089 87 R CB -2.097 28.364 30.300 0.269 0.000 1.574 87 R HN 0.834 nan 8.270 nan 0.000 0.564 88 Q N 0.293 119.850 119.800 -0.405 0.000 2.312 88 Q HA 0.668 5.008 4.340 0.000 0.000 0.263 88 Q C -1.274 174.286 176.000 -0.733 0.000 0.995 88 Q CA -0.817 54.728 55.803 -0.430 0.000 0.853 88 Q CB 0.949 29.503 28.738 -0.305 0.000 1.300 88 Q HN 0.168 nan 8.270 nan 0.000 0.448 89 F N 0.750 120.613 119.950 -0.145 0.000 2.640 89 F HA 0.564 5.091 4.527 0.000 0.000 0.324 89 F C -0.444 175.319 175.800 -0.062 0.000 1.077 89 F CA -0.957 57.011 58.000 -0.053 0.000 0.965 89 F CB 1.784 40.769 39.000 -0.024 0.000 1.351 89 F HN 0.295 nan 8.300 nan 0.000 0.487 90 K N 1.530 122.080 120.400 0.249 0.000 2.324 90 K HA 0.727 5.047 4.320 0.000 0.000 0.253 90 K C -1.878 174.887 176.600 0.275 0.000 0.932 90 K CA -0.892 55.517 56.287 0.203 0.000 0.799 90 K CB 2.800 35.406 32.500 0.177 0.000 1.154 90 K HN 0.463 nan 8.250 nan 0.000 0.425 91 L N 2.289 123.649 121.223 0.227 0.000 2.436 91 L HA 0.391 4.731 4.340 0.000 0.000 0.268 91 L C -1.278 175.769 176.870 0.295 0.000 0.974 91 L CA -0.422 54.578 54.840 0.267 0.000 0.826 91 L CB 1.870 44.053 42.059 0.207 0.000 1.291 91 L HN 0.554 nan 8.230 nan 0.000 0.406 92 N N 4.336 123.217 118.700 0.301 0.000 2.462 92 N HA 0.296 5.036 4.740 0.000 0.000 0.242 92 N C -2.065 173.639 175.510 0.324 0.000 1.010 92 N CA 0.032 53.241 53.050 0.265 0.000 0.939 92 N CB 0.507 39.116 38.487 0.204 0.000 1.127 92 N HN 0.673 nan 8.380 nan 0.000 0.509 93 Y N 4.396 124.792 120.300 0.161 0.000 2.357 93 Y HA 0.154 4.704 4.550 0.000 0.000 0.319 93 Y C -1.020 174.988 175.900 0.179 0.000 1.225 93 Y CA -0.772 57.387 58.100 0.099 0.000 1.095 93 Y CB 0.085 38.545 38.460 0.001 0.000 1.302 93 Y HN 0.488 nan 8.280 nan 0.000 0.429 94 Y N 5.005 124.922 120.300 -0.639 0.000 3.108 94 Y HA -0.018 4.532 4.550 0.000 0.000 0.208 94 Y C 0.615 176.569 175.900 0.091 0.000 1.245 94 Y CA 2.452 60.304 58.100 -0.414 0.000 1.171 94 Y CB -0.920 37.154 38.460 -0.642 0.000 1.331 94 Y HN 1.651 nan 8.280 nan 0.000 0.534 95 G N -0.339 108.519 108.800 0.096 0.000 2.516 95 G HA2 0.125 4.085 3.960 0.000 0.000 0.220 95 G HA3 0.125 4.085 3.960 0.000 0.000 0.220 95 G C -0.129 174.902 174.900 0.218 0.000 1.165 95 G CA 0.004 45.199 45.100 0.159 0.000 1.013 95 G HN 1.493 nan 8.290 nan 0.000 0.590 96 T N -1.046 113.689 114.554 0.303 0.000 2.916 96 T HA 0.749 5.099 4.350 0.000 0.000 0.292 96 T C -0.708 174.257 174.700 0.441 0.000 1.055 96 T CA -0.515 61.791 62.100 0.344 0.000 1.009 96 T CB 2.186 71.236 68.868 0.303 0.000 1.118 96 T HN 0.958 nan 8.240 nan 0.000 0.497 97 N N 1.464 120.391 118.700 0.379 0.000 2.287 97 N HA 0.299 5.039 4.740 0.000 0.000 0.289 97 N C -1.931 173.717 175.510 0.229 0.000 1.066 97 N CA -0.666 52.561 53.050 0.296 0.000 0.841 97 N CB 2.466 41.149 38.487 0.326 0.000 1.599 97 N HN 0.644 nan 8.380 nan 0.000 0.476 98 D N 1.452 121.991 120.400 0.232 0.000 2.329 98 D HA 0.299 4.940 4.640 0.000 0.000 0.232 98 D C -0.401 175.880 176.300 -0.031 0.000 1.088 98 D CA -0.119 53.968 54.000 0.146 0.000 0.835 98 D CB 2.019 43.020 40.800 0.336 0.000 1.078 98 D HN 0.080 nan 8.370 nan 0.000 0.495 99 V N 3.643 123.417 119.914 -0.234 0.000 2.435 99 V HA 0.338 4.458 4.120 0.000 0.000 0.290 99 V C -0.706 175.280 176.094 -0.180 0.000 1.030 99 V CA -0.693 61.422 62.300 -0.310 0.000 0.881 99 V CB 0.871 32.418 31.823 -0.459 0.000 0.983 99 V HN 0.357 nan 8.190 nan 0.000 0.445 100 Y N 3.658 124.069 120.300 0.186 0.000 2.350 100 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 100 Y C -0.436 175.587 175.900 0.205 0.000 0.961 100 Y CA -0.714 57.525 58.100 0.232 0.000 1.100 100 Y CB 1.698 40.267 38.460 0.180 0.000 1.179 100 Y HN 0.675 nan 8.280 nan 0.000 0.454 101 Y N 2.903 123.325 120.300 0.202 0.000 2.334 101 Y HA 0.627 5.177 4.550 0.000 0.000 0.328 101 Y C -0.722 175.108 175.900 -0.117 0.000 1.130 101 Y CA -0.897 57.087 58.100 -0.194 0.000 1.163 101 Y CB 1.041 39.407 38.460 -0.156 0.000 1.207 101 Y HN 0.665 nan 8.280 nan 0.000 0.471 102 E N 2.864 122.437 120.200 -1.045 0.000 2.366 102 E HA 0.536 4.886 4.350 0.000 0.000 0.278 102 E C -1.712 174.334 176.600 -0.924 0.000 0.923 102 E CA -1.018 54.908 56.400 -0.790 0.000 0.761 102 E CB 2.185 31.717 29.700 -0.280 0.000 1.231 102 E HN 0.477 nan 8.360 nan 0.000 0.443 103 S N 0.324 115.629 115.700 -0.659 0.000 2.596 103 S HA 0.091 4.561 4.470 0.000 0.000 0.305 103 S C -0.091 174.316 174.600 -0.321 0.000 1.086 103 S CA -0.124 57.709 58.200 -0.611 0.000 0.909 103 S CB 0.801 63.524 63.200 -0.796 0.000 1.106 103 S HN 0.558 nan 8.310 nan 0.000 0.450 104 S N 3.451 119.071 115.700 -0.133 0.000 2.528 104 S HA 0.304 4.774 4.470 0.000 0.000 0.219 104 S C 0.314 174.911 174.600 -0.005 0.000 0.985 104 S CA -0.031 58.173 58.200 0.008 0.000 0.914 104 S CB -0.279 63.002 63.200 0.134 0.000 0.776 104 S HN 0.632 nan 8.310 nan 0.000 0.526 105 K N 1.866 122.188 120.400 -0.131 0.000 2.827 105 K HA 0.287 4.607 4.320 0.000 0.000 0.186 105 K C -2.550 173.959 176.600 -0.151 0.000 1.093 105 K CA -1.809 54.454 56.287 -0.041 0.000 0.993 105 K CB 1.797 34.389 32.500 0.154 0.000 1.199 105 K HN 0.018 nan 8.250 nan 0.000 0.598 106 P HA -0.221 nan 4.420 nan 0.000 0.219 106 P C 0.124 177.542 177.300 0.196 0.000 1.144 106 P CA 1.328 64.465 63.100 0.062 0.000 0.806 106 P CB 0.301 32.076 31.700 0.124 0.000 0.771 107 N N -0.468 118.315 118.700 0.139 0.000 2.373 107 N HA 0.001 4.741 4.740 0.000 0.000 0.181 107 N C 1.540 177.142 175.510 0.154 0.000 1.082 107 N CA 0.548 53.680 53.050 0.136 0.000 0.885 107 N CB 0.206 38.737 38.487 0.074 0.000 0.977 107 N HN 0.409 nan 8.380 nan 0.000 0.462 108 E N -0.518 119.806 120.200 0.207 0.000 2.244 108 E HA 0.042 4.392 4.350 0.000 0.000 0.196 108 E C -0.198 176.690 176.600 0.479 0.000 0.939 108 E CA 0.358 56.923 56.400 0.275 0.000 0.884 108 E CB 0.533 30.396 29.700 0.272 0.000 0.850 108 E HN 0.352 nan 8.360 nan 0.000 0.481 109 Y N -1.255 119.264 120.300 0.365 0.000 2.670 109 Y HA 0.719 5.269 4.550 0.000 0.000 0.334 109 Y C -1.759 174.248 175.900 0.178 0.000 1.185 109 Y CA -1.563 56.747 58.100 0.349 0.000 1.053 109 Y CB 1.064 39.613 38.460 0.149 0.000 1.298 109 Y HN -0.172 nan 8.280 nan 0.000 0.459 110 A N 2.352 125.197 122.820 0.041 0.000 2.455 110 A HA 0.687 5.007 4.320 0.000 0.000 0.300 110 A C -1.741 175.725 177.584 -0.196 0.000 1.040 110 A CA -0.979 50.909 52.037 -0.248 0.000 0.697 110 A CB 1.844 20.557 19.000 -0.478 0.000 1.265 110 A HN 0.782 nan 8.150 nan 0.000 0.407 111 K N 2.150 122.348 120.400 -0.337 0.000 2.323 111 K HA 0.687 5.008 4.320 0.000 0.000 0.259 111 K C -2.027 174.324 176.600 -0.415 0.000 0.947 111 K CA -0.341 55.808 56.287 -0.230 0.000 0.819 111 K CB 0.830 33.346 32.500 0.026 0.000 1.109 111 K HN 0.518 nan 8.250 nan 0.000 0.429 112 F N 4.974 124.843 119.950 -0.135 0.000 2.477 112 F HA 0.428 4.955 4.527 0.000 0.000 0.335 112 F C -0.178 175.720 175.800 0.164 0.000 1.130 112 F CA -1.012 57.015 58.000 0.045 0.000 0.948 112 F CB 1.345 40.390 39.000 0.076 0.000 1.154 112 F HN 0.236 nan 8.300 nan 0.000 0.439 113 I N 4.402 125.168 120.570 0.326 0.000 2.339 113 I HA 0.294 4.464 4.170 0.000 0.000 0.290 113 I C -0.622 175.594 176.117 0.165 0.000 0.994 113 I CA -0.891 60.513 61.300 0.172 0.000 1.191 113 I CB 0.874 38.886 38.000 0.018 0.000 1.343 113 I HN 0.439 nan 8.210 nan 0.000 0.458 114 F N 5.789 125.612 119.950 -0.212 0.000 2.427 114 F HA 0.384 4.911 4.527 -0.000 0.000 0.346 114 F C -0.334 175.229 175.800 -0.395 0.000 1.120 114 F CA -0.714 57.180 58.000 -0.177 0.000 1.033 114 F CB 1.357 40.278 39.000 -0.132 0.000 1.126 114 F HN 0.282 nan 8.300 nan 0.000 0.462 115 Y N 3.123 123.464 120.300 0.069 0.000 2.417 115 Y HA 0.167 4.717 4.550 0.000 0.000 0.336 115 Y C 0.233 175.899 175.900 -0.390 0.000 0.961 115 Y CA -0.693 57.329 58.100 -0.130 0.000 1.215 115 Y CB 0.693 39.121 38.460 -0.053 0.000 1.120 115 Y HN 0.511 nan 8.280 nan 0.000 0.499 116 N N 3.580 122.155 118.700 -0.208 0.000 2.438 116 N HA 0.191 4.931 4.740 0.000 0.000 0.282 116 N C -1.763 173.607 175.510 -0.234 0.000 1.037 116 N CA -0.342 52.641 53.050 -0.112 0.000 0.942 116 N CB 0.761 39.314 38.487 0.111 0.000 1.136 116 N HN 0.530 nan 8.380 nan 0.000 0.481 117 Y N 1.897 122.354 120.300 0.262 0.000 2.388 117 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 117 Y C -0.416 175.593 175.900 0.182 0.000 0.963 117 Y CA -0.958 57.255 58.100 0.189 0.000 1.240 117 Y CB 0.832 39.374 38.460 0.136 0.000 1.118 117 Y HN 0.585 nan 8.280 nan 0.000 0.484 118 H N 2.872 122.029 119.070 0.145 0.000 2.823 118 H HA 0.323 4.879 4.556 0.000 0.000 0.332 118 H C -0.684 174.633 175.328 -0.019 0.000 0.980 118 H CA -1.065 54.966 56.048 -0.029 0.000 1.286 118 H CB 0.876 30.519 29.762 -0.198 0.000 1.541 118 H HN 0.622 nan 8.280 nan 0.000 0.521 119 D N 4.155 124.302 120.400 -0.421 0.000 2.751 119 D HA -0.169 4.471 4.640 0.000 0.000 0.233 119 D C 1.225 177.481 176.300 -0.074 0.000 1.149 119 D CA 1.950 55.784 54.000 -0.276 0.000 0.682 119 D CB -1.354 39.257 40.800 -0.316 0.000 1.068 119 D HN 1.127 nan 8.370 nan 0.000 0.429 120 G N -0.519 108.275 108.800 -0.010 0.000 2.184 120 G HA2 -0.391 3.569 3.960 0.000 0.000 0.264 120 G HA3 -0.391 3.569 3.960 0.000 0.000 0.264 120 G C 0.323 175.279 174.900 0.094 0.000 0.975 120 G CA 0.766 45.890 45.100 0.041 0.000 0.642 120 G HN 0.652 nan 8.290 nan 0.000 0.536 121 K N 0.433 120.906 120.400 0.121 0.000 2.185 121 K HA 0.626 4.946 4.320 0.000 0.000 0.269 121 K C -0.135 176.584 176.600 0.198 0.000 0.987 121 K CA -0.688 55.688 56.287 0.150 0.000 0.865 121 K CB 1.540 34.129 32.500 0.147 0.000 1.090 121 K HN 0.025 nan 8.250 nan 0.000 0.450 122 V N 3.703 123.728 119.914 0.185 0.000 2.483 122 V HA 0.384 4.504 4.120 0.000 0.000 0.295 122 V C -0.580 175.585 176.094 0.117 0.000 1.035 122 V CA -0.808 61.592 62.300 0.167 0.000 0.896 122 V CB 1.405 33.356 31.823 0.213 0.000 0.986 122 V HN 0.901 nan 8.190 nan 0.000 0.447 123 N N 1.410 120.145 118.700 0.057 0.000 2.416 123 N HA 0.673 5.413 4.740 0.000 0.000 0.276 123 N C -1.628 173.854 175.510 -0.047 0.000 1.261 123 N CA -0.512 52.547 53.050 0.016 0.000 0.790 123 N CB 2.659 41.130 38.487 -0.026 0.000 1.554 123 N HN 0.512 nan 8.380 nan 0.000 0.481 124 V N 1.719 121.576 119.914 -0.095 0.000 2.459 124 V HA 0.694 4.814 4.120 0.000 0.000 0.295 124 V C -1.292 174.621 176.094 -0.303 0.000 1.029 124 V CA -0.323 61.856 62.300 -0.201 0.000 0.874 124 V CB 1.396 33.148 31.823 -0.118 0.000 0.985 124 V HN 0.397 nan 8.190 nan 0.000 0.438 125 V N 6.526 126.223 119.914 -0.361 0.000 2.483 125 V HA 0.807 4.927 4.120 0.000 0.000 0.297 125 V C 0.197 176.150 176.094 -0.235 0.000 1.027 125 V CA -0.236 61.819 62.300 -0.408 0.000 0.855 125 V CB 1.524 32.896 31.823 -0.753 0.000 0.995 125 V HN 1.110 nan 8.190 nan 0.000 0.424 126 A N 4.871 127.575 122.820 -0.194 0.000 2.317 126 A HA 0.779 5.099 4.320 0.000 0.000 0.327 126 A C -0.317 177.327 177.584 0.100 0.000 1.178 126 A CA -0.689 51.347 52.037 -0.001 0.000 0.817 126 A CB 0.695 19.655 19.000 -0.066 0.000 1.189 126 A HN 0.800 nan 8.150 nan 0.000 0.489 127 N N 1.467 120.219 118.700 0.087 0.000 2.314 127 N HA 0.446 5.186 4.740 0.000 0.000 0.294 127 N C -1.856 173.440 175.510 -0.358 0.000 1.029 127 N CA -0.503 52.474 53.050 -0.122 0.000 0.845 127 N CB 2.384 40.711 38.487 -0.268 0.000 1.321 127 N HN 0.493 nan 8.380 nan 0.000 0.481 128 L N 3.544 124.466 121.223 -0.503 0.000 2.319 128 L HA 0.565 4.905 4.340 0.000 0.000 0.281 128 L C -1.416 175.445 176.870 -0.016 0.000 1.005 128 L CA -0.357 54.127 54.840 -0.592 0.000 0.828 128 L CB 0.287 41.620 42.059 -1.210 0.000 1.227 128 L HN 0.434 nan 8.230 nan 0.000 0.415 129 F N 3.195 123.124 119.950 -0.035 0.000 2.450 129 F HA 0.750 5.277 4.527 0.000 0.000 0.332 129 F C 0.968 176.946 175.800 0.297 0.000 1.093 129 F CA -0.932 57.118 58.000 0.083 0.000 1.003 129 F CB 2.192 41.141 39.000 -0.084 0.000 1.151 129 F HN 0.601 nan 8.300 nan 0.000 0.474 130 G N 1.464 110.638 108.800 0.623 0.000 2.600 130 G HA2 0.354 4.314 3.960 0.000 0.000 0.303 130 G HA3 0.354 4.314 3.960 0.000 0.000 0.303 130 G C 0.175 175.431 174.900 0.593 0.000 1.253 130 G CA -0.637 44.809 45.100 0.575 0.000 0.974 130 G HN 0.470 nan 8.290 nan 0.000 0.483 131 R N -0.820 119.877 120.500 0.329 0.000 2.189 131 R HA 0.058 4.398 4.340 0.000 0.000 0.218 131 R C 1.415 177.877 176.300 0.271 0.000 1.074 131 R CA 1.161 57.323 56.100 0.104 0.000 0.991 131 R CB -0.501 29.774 30.300 -0.041 0.000 0.883 131 R HN 0.716 nan 8.270 nan 0.000 0.457 132 T N -4.061 110.597 114.554 0.173 0.000 2.858 132 T HA 0.390 4.740 4.350 0.000 0.000 0.285 132 T C -2.333 172.192 174.700 -0.292 0.000 1.052 132 T CA -1.950 60.112 62.100 -0.063 0.000 1.009 132 T CB 2.446 71.275 68.868 -0.065 0.000 1.241 132 T HN -0.293 nan 8.240 nan 0.000 0.542 133 P HA 0.046 nan 4.420 nan 0.000 0.223 133 P C 0.162 177.416 177.300 -0.078 0.000 1.144 133 P CA 1.002 63.890 63.100 -0.354 0.000 0.783 133 P CB 0.100 31.619 31.700 -0.302 0.000 0.771 134 N N -1.515 117.154 118.700 -0.051 0.000 2.509 134 N HA 0.493 5.233 4.740 0.000 0.000 0.280 134 N C -1.327 174.197 175.510 0.024 0.000 1.306 134 N CA -0.647 52.401 53.050 -0.003 0.000 0.782 134 N CB 1.233 39.712 38.487 -0.014 0.000 1.493 134 N HN -0.228 nan 8.380 nan 0.000 0.498 135 L N 0.215 121.450 121.223 0.020 0.000 2.376 135 L HA 0.449 4.789 4.340 0.000 0.000 0.258 135 L C 0.322 177.194 176.870 0.005 0.000 1.013 135 L CA -0.970 53.885 54.840 0.025 0.000 0.822 135 L CB 1.946 44.011 42.059 0.009 0.000 1.388 135 L HN 0.698 nan 8.230 nan 0.000 0.413 136 S N 0.007 115.711 115.700 0.007 0.000 2.558 136 S HA 0.008 4.478 4.470 0.000 0.000 0.287 136 S C 0.764 175.358 174.600 -0.010 0.000 1.321 136 S CA -0.337 57.864 58.200 0.002 0.000 1.048 136 S CB 0.467 63.672 63.200 0.009 0.000 0.844 136 S HN 0.659 nan 8.310 nan 0.000 0.512 137 N N 1.847 120.546 118.700 -0.002 0.000 2.205 137 N HA -0.149 4.591 4.740 0.000 0.000 0.186 137 N C 1.629 177.138 175.510 -0.002 0.000 1.015 137 N CA 1.558 54.609 53.050 0.001 0.000 0.862 137 N CB -0.491 38.000 38.487 0.006 0.000 0.986 137 N HN 0.932 nan 8.380 nan 0.000 0.429 138 E N 0.765 120.962 120.200 -0.005 0.000 2.072 138 E HA -0.081 4.269 4.350 0.000 0.000 0.191 138 E C 1.967 178.549 176.600 -0.031 0.000 0.985 138 E CA 0.672 57.068 56.400 -0.008 0.000 0.801 138 E CB 0.016 29.716 29.700 -0.000 0.000 0.750 138 E HN 0.289 nan 8.360 nan 0.000 0.452 139 I N 0.776 121.305 120.570 -0.069 0.000 2.252 139 I HA -0.251 3.919 4.170 0.000 0.000 0.245 139 I C 2.457 178.502 176.117 -0.119 0.000 1.102 139 I CA 1.079 62.276 61.300 -0.171 0.000 1.385 139 I CB -0.185 37.648 38.000 -0.278 0.000 1.064 139 I HN 0.052 nan 8.210 nan 0.000 0.414 140 K N 0.795 121.158 120.400 -0.062 0.000 2.057 140 K HA -0.223 4.097 4.320 0.000 0.000 0.207 140 K C 2.167 178.816 176.600 0.081 0.000 1.049 140 K CA 1.240 57.531 56.287 0.007 0.000 0.931 140 K CB -0.174 32.328 32.500 0.003 0.000 0.714 140 K HN 0.203 nan 8.250 nan 0.000 0.440 141 K N 1.497 121.923 120.400 0.043 0.000 2.026 141 K HA -0.207 4.113 4.320 0.000 0.000 0.208 141 K C 2.275 178.909 176.600 0.057 0.000 1.048 141 K CA 1.402 57.718 56.287 0.049 0.000 0.929 141 K CB -0.026 32.491 32.500 0.027 0.000 0.713 141 K HN -0.030 nan 8.250 nan 0.000 0.439 142 R N -0.322 120.203 120.500 0.042 0.000 2.073 142 R HA -0.171 4.169 4.340 0.000 0.000 0.234 142 R C 2.222 178.567 176.300 0.075 0.000 1.134 142 R CA 1.750 57.874 56.100 0.040 0.000 0.952 142 R CB -0.467 29.841 30.300 0.013 0.000 0.850 142 R HN 0.272 nan 8.270 nan 0.000 0.433 143 F N 1.661 121.574 119.950 -0.061 0.000 2.095 143 F HA -0.165 4.362 4.527 0.000 0.000 0.298 143 F C 1.828 177.641 175.800 0.022 0.000 1.104 143 F CA 2.003 59.976 58.000 -0.044 0.000 1.232 143 F CB -0.129 38.814 39.000 -0.095 0.000 0.987 143 F HN 0.110 nan 8.300 nan 0.000 0.475 144 E N -0.075 120.186 120.200 0.101 0.000 2.072 144 E HA -0.201 4.149 4.350 0.000 0.000 0.191 144 E C 2.132 178.763 176.600 0.051 0.000 0.985 144 E CA 1.517 57.945 56.400 0.047 0.000 0.801 144 E CB -0.220 29.553 29.700 0.122 0.000 0.750 144 E HN 0.570 nan 8.360 nan 0.000 0.452 145 E N 0.667 120.891 120.200 0.039 0.000 2.150 145 E HA -0.173 4.177 4.350 0.000 0.000 0.193 145 E C 1.519 178.123 176.600 0.006 0.000 0.985 145 E CA 0.870 57.286 56.400 0.027 0.000 0.814 145 E CB 0.010 29.722 29.700 0.020 0.000 0.752 145 E HN 0.222 nan 8.360 nan 0.000 0.466 146 D N 0.303 120.693 120.400 -0.016 0.000 2.144 146 D HA -0.137 4.503 4.640 0.000 0.000 0.200 146 D C 1.567 177.857 176.300 -0.016 0.000 0.978 146 D CA 0.665 54.647 54.000 -0.029 0.000 0.833 146 D CB -0.231 40.541 40.800 -0.046 0.000 0.961 146 D HN 0.101 nan 8.370 nan 0.000 0.470 147 F N 0.932 120.756 119.950 -0.209 0.000 2.084 147 F HA -0.065 4.462 4.527 0.000 0.000 0.296 147 F C 2.284 178.114 175.800 0.049 0.000 1.111 147 F CA 1.206 59.113 58.000 -0.155 0.000 1.224 147 F CB -0.278 38.522 39.000 -0.333 0.000 0.991 147 F HN -0.181 nan 8.300 nan 0.000 0.471 148 M N 0.285 119.878 119.600 -0.012 0.000 2.213 148 M HA -0.234 4.246 4.480 0.000 0.000 0.263 148 M C 1.730 177.952 176.300 -0.131 0.000 1.062 148 M CA 1.839 57.087 55.300 -0.087 0.000 1.105 148 M CB -0.811 31.809 32.600 0.033 0.000 1.385 148 M HN 0.255 nan 8.290 nan 0.000 0.417 149 N N -0.006 118.642 118.700 -0.087 0.000 2.443 149 N HA -0.124 4.616 4.740 0.000 0.000 0.184 149 N C 1.396 176.825 175.510 -0.134 0.000 1.037 149 N CA 0.565 53.560 53.050 -0.091 0.000 0.896 149 N CB -0.024 38.431 38.487 -0.054 0.000 0.959 149 N HN 0.328 nan 8.380 nan 0.000 0.442 150 R N -0.136 120.265 120.500 -0.165 0.000 2.299 150 R HA 0.067 4.407 4.340 0.000 0.000 0.197 150 R C 0.675 176.693 176.300 -0.470 0.000 0.971 150 R CA 0.408 56.385 56.100 -0.206 0.000 1.030 150 R CB 0.508 30.782 30.300 -0.044 0.000 0.932 150 R HN 0.188 nan 8.270 nan 0.000 0.477 151 G N 0.119 108.610 108.800 -0.515 0.000 2.181 151 G HA2 -0.197 3.764 3.960 0.000 0.000 0.152 151 G HA3 -0.197 3.764 3.960 0.000 0.000 0.152 151 G C -0.327 174.046 174.900 -0.878 0.000 1.026 151 G CA -0.795 43.931 45.100 -0.624 0.000 0.699 151 G HN 0.139 nan 8.290 nan 0.000 0.497 152 F N 0.067 119.797 119.950 -0.367 0.000 2.561 152 F HA 0.703 5.230 4.527 -0.000 0.000 0.321 152 F C 1.023 176.709 175.800 -0.189 0.000 1.065 152 F CA -1.197 56.581 58.000 -0.371 0.000 0.934 152 F CB 1.342 39.818 39.000 -0.874 0.000 1.215 152 F HN -0.075 nan 8.300 nan 0.000 0.471 153 R N 0.800 121.390 120.500 0.150 0.000 2.582 153 R HA 0.262 4.602 4.340 0.000 0.000 0.271 153 R C 1.328 177.746 176.300 0.195 0.000 1.078 153 R CA -0.625 55.551 56.100 0.125 0.000 1.127 153 R CB 0.771 31.133 30.300 0.102 0.000 1.038 153 R HN 0.704 nan 8.270 nan 0.000 0.500 154 R N 1.726 122.309 120.500 0.138 0.000 2.127 154 R HA -0.154 4.186 4.340 0.000 0.000 0.238 154 R C 1.171 177.547 176.300 0.126 0.000 1.134 154 R CA 1.617 57.802 56.100 0.141 0.000 0.975 154 R CB 0.144 30.497 30.300 0.088 0.000 0.865 154 R HN 0.615 nan 8.270 nan 0.000 0.447 155 E N 0.075 120.339 120.200 0.106 0.000 2.333 155 E HA -0.169 4.181 4.350 0.000 0.000 0.198 155 E C 0.602 177.252 176.600 0.082 0.000 1.007 155 E CA 0.894 57.341 56.400 0.079 0.000 0.845 155 E CB -0.388 29.352 29.700 0.066 0.000 0.766 155 E HN 0.377 nan 8.360 nan 0.000 0.507 156 N N 0.374 119.160 118.700 0.143 0.000 2.383 156 N HA 0.164 4.904 4.740 0.000 0.000 0.192 156 N C -0.237 175.247 175.510 -0.044 0.000 1.141 156 N CA 0.205 53.325 53.050 0.117 0.000 0.851 156 N CB 0.239 38.896 38.487 0.283 0.000 0.976 156 N HN 0.191 nan 8.380 nan 0.000 0.465 157 I N 0.894 121.448 120.570 -0.027 0.000 2.378 157 I HA 0.286 4.456 4.170 0.000 0.000 0.291 157 I C -0.685 175.404 176.117 -0.045 0.000 0.992 157 I CA -0.620 60.608 61.300 -0.120 0.000 1.154 157 I CB 1.689 39.666 38.000 -0.037 0.000 1.315 157 I HN -0.258 nan 8.210 nan 0.000 0.448 158 L N 5.583 126.773 121.223 -0.055 0.000 2.342 158 L HA 0.354 4.694 4.340 0.000 0.000 0.276 158 L C -0.528 176.339 176.870 -0.006 0.000 0.997 158 L CA -0.585 54.243 54.840 -0.020 0.000 0.838 158 L CB 1.484 43.528 42.059 -0.025 0.000 1.224 158 L HN 0.520 nan 8.230 nan 0.000 0.416 159 D N 3.968 124.373 120.400 0.008 0.000 2.352 159 D HA 0.107 4.747 4.640 0.000 0.000 0.245 159 D C 1.017 177.321 176.300 0.006 0.000 1.224 159 D CA -0.283 53.723 54.000 0.010 0.000 0.879 159 D CB 1.118 41.929 40.800 0.018 0.000 1.057 159 D HN 0.314 nan 8.370 nan 0.000 0.491 160 I N 2.825 123.390 120.570 -0.008 0.000 2.676 160 I HA -0.197 3.973 4.170 0.000 0.000 0.259 160 I C 2.398 178.525 176.117 0.016 0.000 1.194 160 I CA 0.558 61.834 61.300 -0.039 0.000 1.473 160 I CB -1.333 36.586 38.000 -0.135 0.000 1.096 160 I HN 0.395 nan 8.210 nan 0.000 0.443 161 S N 1.946 117.666 115.700 0.033 0.000 2.400 161 S HA -0.212 4.258 4.470 0.000 0.000 0.232 161 S C 1.334 175.961 174.600 0.045 0.000 1.025 161 S CA 1.170 59.402 58.200 0.054 0.000 0.993 161 S CB -0.755 62.459 63.200 0.024 0.000 0.808 161 S HN 0.741 nan 8.310 nan 0.000 0.478 162 E N 0.683 120.903 120.200 0.034 0.000 2.349 162 E HA 0.422 4.772 4.350 0.000 0.000 0.201 162 E C -0.594 176.024 176.600 0.031 0.000 1.087 162 E CA -0.410 56.004 56.400 0.023 0.000 1.128 162 E CB 0.158 29.867 29.700 0.016 0.000 1.188 162 E HN 0.349 nan 8.360 nan 0.000 0.445 163 V N 0.751 120.701 119.914 0.061 0.000 2.925 163 V HA 0.135 4.255 4.120 0.000 0.000 0.311 163 V C -0.664 175.476 176.094 0.077 0.000 1.104 163 V CA -1.134 61.205 62.300 0.065 0.000 0.954 163 V CB 2.121 33.986 31.823 0.070 0.000 1.022 163 V HN 0.196 nan 8.190 nan 0.000 0.427 164 D N 3.047 123.448 120.400 0.001 0.000 2.352 164 D HA 0.303 4.943 4.640 0.000 0.000 0.245 164 D C -0.370 175.869 176.300 -0.102 0.000 1.224 164 D CA 0.177 54.125 54.000 -0.087 0.000 0.879 164 D CB 0.279 41.037 40.800 -0.071 0.000 1.057 164 D HN 0.883 nan 8.370 nan 0.000 0.491 165 H N -0.034 118.868 119.070 -0.281 0.000 2.906 165 H HA 0.487 5.043 4.556 0.000 0.000 0.337 165 H C 0.162 175.192 175.328 -0.496 0.000 1.257 165 H CA -0.906 54.842 56.048 -0.499 0.000 1.192 165 H CB 0.152 29.313 29.762 -1.002 0.000 1.912 165 H HN 0.169 nan 8.280 nan 0.000 0.573 166 c N 0.000 118.310 118.600 -0.483 0.000 2.653 166 c HA 0.000 4.570 4.570 0.000 0.000 0.325 166 c CA 0.000 56.178 56.329 -0.252 0.000 1.963 166 c CB 0.000 42.528 42.510 0.030 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568