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 1bbr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWT 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 0.000 176.132 176.117 0.024 0.000 1.063 16 I CA 0.000 61.313 61.300 0.021 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 4.518 124.447 119.914 0.025 0.000 2.394 17 V HA 0.426 4.547 4.120 0.001 0.000 0.282 17 V C 0.685 176.791 176.094 0.020 0.000 1.031 17 V CA -0.453 61.862 62.300 0.026 0.000 0.881 17 V CB 1.208 33.048 31.823 0.029 0.000 0.982 17 V HN 0.875 nan 8.190 nan 0.000 0.451 18 E N 1.820 122.032 120.200 0.019 0.000 2.320 18 E HA -0.181 4.170 4.350 0.001 0.000 0.234 18 E C 0.578 177.184 176.600 0.011 0.000 1.183 18 E CA 0.852 57.261 56.400 0.016 0.000 0.713 18 E CB -0.893 28.817 29.700 0.018 0.000 1.226 18 E HN 1.013 nan 8.360 nan 0.000 0.382 19 G N 0.256 109.060 108.800 0.007 0.000 2.795 19 G HA2 0.628 4.589 3.960 0.001 0.000 0.267 19 G HA3 0.628 4.589 3.960 0.001 0.000 0.267 19 G C -0.108 174.790 174.900 -0.004 0.000 1.362 19 G CA -0.121 44.978 45.100 -0.002 0.000 1.048 19 G HN 0.157 nan 8.290 nan 0.000 0.547 20 Q N -0.954 118.840 119.800 -0.012 0.000 2.511 20 Q HA 0.412 4.753 4.340 0.001 0.000 0.289 20 Q C -1.873 174.116 176.000 -0.019 0.000 1.021 20 Q CA -0.986 54.812 55.803 -0.008 0.000 0.785 20 Q CB 1.596 30.335 28.738 0.001 0.000 1.472 20 Q HN 0.292 nan 8.270 nan 0.000 0.411 21 D N 1.200 121.596 120.400 -0.007 0.000 2.488 21 D HA 0.337 4.978 4.640 0.001 0.000 0.238 21 D C -0.337 175.976 176.300 0.021 0.000 1.138 21 D CA 0.494 54.492 54.000 -0.003 0.000 0.873 21 D CB 0.888 41.707 40.800 0.032 0.000 1.183 21 D HN 0.652 nan 8.370 nan 0.000 0.458 22 A N 2.731 125.569 122.820 0.030 0.000 2.304 22 A HA 0.301 4.621 4.320 0.001 0.000 0.271 22 A C 0.443 178.114 177.584 0.145 0.000 1.091 22 A CA -0.472 51.601 52.037 0.060 0.000 0.812 22 A CB 0.372 19.378 19.000 0.010 0.000 1.056 22 A HN 0.560 nan 8.150 nan 0.000 0.489 23 E N -0.530 119.701 120.200 0.052 0.000 2.345 23 E HA 0.372 4.722 4.350 0.001 0.000 0.259 23 E C 0.188 176.747 176.600 -0.068 0.000 1.117 23 E CA -0.527 55.869 56.400 -0.007 0.000 0.913 23 E CB 1.241 30.926 29.700 -0.024 0.000 1.057 23 E HN 0.640 nan 8.360 nan 0.000 0.432 24 V N 0.363 120.157 119.914 -0.201 0.000 2.924 24 V HA 0.379 4.499 4.120 0.001 0.000 0.305 24 V C 1.042 177.144 176.094 0.013 0.000 1.073 24 V CA 0.591 62.754 62.300 -0.229 0.000 1.098 24 V CB 0.336 31.981 31.823 -0.297 0.000 1.000 24 V HN 0.908 nan 8.190 nan 0.000 0.484 25 G N 2.849 111.724 108.800 0.126 0.000 2.166 25 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 25 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 25 G C 0.445 175.283 174.900 -0.104 0.000 0.986 25 G CA 0.827 45.964 45.100 0.061 0.000 0.683 25 G HN 1.458 nan 8.290 nan 0.000 0.527 26 L N 0.548 121.714 121.223 -0.095 0.000 2.046 26 L HA 0.367 4.708 4.340 0.001 0.000 0.208 26 L C 1.693 178.394 176.870 -0.282 0.000 1.077 26 L CA 2.680 57.441 54.840 -0.132 0.000 0.747 26 L CB 0.140 42.158 42.059 -0.068 0.000 0.896 26 L HN 0.407 nan 8.230 nan 0.000 0.432 27 S N -0.299 115.183 115.700 -0.363 0.000 2.259 27 S HA 0.391 4.861 4.470 0.001 0.000 0.181 27 S C -1.887 172.254 174.600 -0.764 0.000 1.589 27 S CA -1.073 56.691 58.200 -0.726 0.000 1.234 27 S CB 0.551 63.546 63.200 -0.343 0.000 1.119 27 S HN 0.179 nan 8.310 nan 0.000 0.458 28 P HA 0.041 nan 4.420 nan 0.000 0.230 28 P C 0.615 177.823 177.300 -0.153 0.000 1.158 28 P CA 0.446 63.326 63.100 -0.367 0.000 0.769 28 P CB -0.211 31.347 31.700 -0.236 0.000 0.807 29 W N -0.817 120.554 121.300 0.118 0.000 3.278 29 W HA 0.435 5.096 4.660 0.001 0.000 0.308 29 W C 0.499 177.081 176.519 0.105 0.000 1.253 29 W CA -0.737 56.670 57.345 0.103 0.000 1.759 29 W CB -1.436 28.076 29.460 0.086 0.000 1.093 29 W HN -0.165 nan 8.180 nan 0.000 0.648 30 Q N 2.384 122.283 119.800 0.166 0.000 2.300 30 Q HA 0.284 4.625 4.340 0.001 0.000 0.262 30 Q C -0.657 175.499 176.000 0.261 0.000 1.109 30 Q CA 0.107 56.031 55.803 0.203 0.000 0.905 30 Q CB 0.590 29.364 28.738 0.060 0.000 1.280 30 Q HN 0.124 nan 8.270 nan 0.000 0.426 31 V N 5.528 125.606 119.914 0.273 0.000 2.612 31 V HA 0.450 4.570 4.120 0.001 0.000 0.301 31 V C 0.022 176.288 176.094 0.287 0.000 1.046 31 V CA -0.784 61.661 62.300 0.242 0.000 0.946 31 V CB 1.759 33.694 31.823 0.187 0.000 1.003 31 V HN 0.890 nan 8.190 nan 0.000 0.459 32 M N 4.476 124.192 119.600 0.194 0.000 2.243 32 M HA 0.561 5.042 4.480 0.001 0.000 0.324 32 M C -1.917 174.454 176.300 0.118 0.000 1.031 32 M CA -0.785 54.590 55.300 0.125 0.000 0.949 32 M CB 1.513 34.026 32.600 -0.145 0.000 1.615 32 M HN 0.519 nan 8.290 nan 0.000 0.430 33 L N 5.598 126.904 121.223 0.139 0.000 2.276 33 L HA 0.530 4.870 4.340 0.001 0.000 0.286 33 L C -1.530 175.448 176.870 0.180 0.000 1.061 33 L CA 0.281 55.197 54.840 0.127 0.000 0.807 33 L CB 1.089 43.196 42.059 0.080 0.000 1.177 33 L HN 0.673 nan 8.230 nan 0.000 0.429 34 F N 3.903 123.834 119.950 -0.031 0.000 2.565 34 F HA 0.568 5.096 4.527 0.001 0.000 0.313 34 F C 0.462 176.240 175.800 -0.037 0.000 1.091 34 F CA -0.687 57.286 58.000 -0.045 0.000 0.915 34 F CB 1.452 40.413 39.000 -0.064 0.000 1.208 34 F HN 0.418 nan 8.300 nan 0.000 0.453 35 R N 0.856 121.077 120.500 -0.466 0.000 2.650 35 R HA 0.348 4.688 4.340 0.001 0.000 0.232 35 R C -0.444 175.749 176.300 -0.179 0.000 1.247 35 R CA -0.454 55.478 56.100 -0.280 0.000 1.061 35 R CB 0.753 30.870 30.300 -0.305 0.000 1.279 35 R HN 0.620 nan 8.270 nan 0.000 0.549 36 S N 1.401 117.064 115.700 -0.062 0.000 2.505 36 S HA 0.228 4.698 4.470 0.001 0.000 0.276 36 S C -1.992 172.567 174.600 -0.068 0.000 1.274 36 S CA -1.525 56.640 58.200 -0.058 0.000 1.053 36 S CB 0.537 63.716 63.200 -0.035 0.000 0.919 36 S HN 0.281 nan 8.310 nan 0.000 0.490 37 P HA 0.102 nan 4.420 nan 0.000 0.269 37 P C -0.931 176.291 177.300 -0.130 0.000 1.215 37 P CA -0.231 62.823 63.100 -0.077 0.000 0.780 37 P CB 0.287 31.946 31.700 -0.068 0.000 0.898 38 Q N 1.301 121.033 119.800 -0.114 0.000 2.286 38 Q HA 0.242 4.582 4.340 0.001 0.000 0.267 38 Q C 0.340 176.123 176.000 -0.362 0.000 1.028 38 Q CA 0.364 56.058 55.803 -0.182 0.000 0.901 38 Q CB 0.297 29.067 28.738 0.054 0.000 1.183 38 Q HN 0.499 nan 8.270 nan 0.000 0.392 39 E N 1.566 121.231 120.200 -0.892 0.000 2.389 39 E HA 0.192 4.543 4.350 0.001 0.000 0.281 39 E C -1.495 174.485 176.600 -1.034 0.000 1.072 39 E CA -0.946 55.008 56.400 -0.743 0.000 0.845 39 E CB 0.606 30.107 29.700 -0.332 0.000 1.239 39 E HN 0.365 nan 8.360 nan 0.000 0.434 40 L N 4.563 125.534 121.223 -0.421 0.000 2.369 40 L HA 0.215 4.556 4.340 0.001 0.000 0.279 40 L C -0.164 176.655 176.870 -0.085 0.000 1.108 40 L CA 0.102 54.891 54.840 -0.084 0.000 0.852 40 L CB 0.233 42.344 42.059 0.086 0.000 1.169 40 L HN 0.900 nan 8.230 nan 0.000 0.452 41 L N 5.142 126.332 121.223 -0.055 0.000 2.189 41 L HA 0.175 4.515 4.340 0.001 0.000 0.199 41 L C 0.636 177.526 176.870 0.033 0.000 1.074 41 L CA 0.499 55.324 54.840 -0.026 0.000 0.783 41 L CB 0.016 42.049 42.059 -0.043 0.000 0.955 41 L HN 0.609 nan 8.230 nan 0.000 0.460 42 c N -1.896 116.743 118.600 0.063 0.000 3.295 42 c HA 0.636 5.206 4.570 0.001 0.000 0.341 42 c C 0.287 174.467 174.090 0.151 0.000 1.418 42 c CA -1.040 55.344 56.329 0.093 0.000 1.240 42 c CB 1.007 43.533 42.510 0.028 0.000 1.562 42 c HN 0.420 nan 8.230 nan 0.000 0.457 43 G N -0.083 108.823 108.800 0.177 0.000 2.511 43 G HA2 0.904 4.864 3.960 0.001 0.000 0.316 43 G HA3 0.904 4.864 3.960 0.001 0.000 0.316 43 G C -0.697 174.297 174.900 0.157 0.000 1.210 43 G CA 0.386 45.627 45.100 0.236 0.000 0.969 43 G HN 1.679 nan 8.290 nan 0.000 0.492 44 A N -0.881 122.046 122.820 0.179 0.000 2.483 44 A HA 0.827 5.147 4.320 0.001 0.000 0.294 44 A C -0.423 177.266 177.584 0.175 0.000 1.077 44 A CA 0.167 52.289 52.037 0.141 0.000 0.633 44 A CB 0.855 19.927 19.000 0.119 0.000 1.318 44 A HN 2.107 nan 8.150 nan 0.000 0.455 45 S N -0.735 115.060 115.700 0.157 0.000 2.570 45 S HA 0.707 5.177 4.470 0.001 0.000 0.286 45 S C -1.185 173.523 174.600 0.181 0.000 1.099 45 S CA -0.584 57.736 58.200 0.200 0.000 0.913 45 S CB 1.490 64.784 63.200 0.157 0.000 1.085 45 S HN 1.838 nan 8.310 nan 0.000 0.480 46 L N 2.723 124.078 121.223 0.220 0.000 2.261 46 L HA 0.540 4.880 4.340 0.001 0.000 0.289 46 L C 0.295 177.259 176.870 0.156 0.000 1.059 46 L CA -0.375 54.581 54.840 0.192 0.000 0.816 46 L CB 0.290 42.474 42.059 0.208 0.000 1.191 46 L HN 0.827 nan 8.230 nan 0.000 0.431 47 I N 1.163 121.806 120.570 0.122 0.000 4.025 47 I HA 0.493 4.663 4.170 0.001 0.000 0.336 47 I C 0.408 176.568 176.117 0.071 0.000 1.390 47 I CA -0.002 61.333 61.300 0.059 0.000 1.099 47 I CB 0.187 38.203 38.000 0.027 0.000 1.049 47 I HN 0.540 nan 8.210 nan 0.000 0.394 48 S N 0.884 116.651 115.700 0.111 0.000 2.669 48 S HA 0.138 4.609 4.470 0.001 0.000 0.266 48 S C -0.509 174.150 174.600 0.098 0.000 1.149 48 S CA 0.107 58.376 58.200 0.116 0.000 0.842 48 S CB 0.948 64.292 63.200 0.240 0.000 1.160 48 S HN 0.456 nan 8.310 nan 0.000 0.487 49 D N 0.370 120.818 120.400 0.079 0.000 2.347 49 D HA 0.096 4.736 4.640 0.001 0.000 0.213 49 D C 1.197 177.516 176.300 0.032 0.000 0.985 49 D CA 0.517 54.545 54.000 0.047 0.000 0.879 49 D CB 0.035 40.854 40.800 0.031 0.000 0.919 49 D HN 0.359 nan 8.370 nan 0.000 0.526 50 R N -1.984 118.539 120.500 0.038 0.000 2.469 50 R HA 0.240 4.581 4.340 0.001 0.000 0.250 50 R C -0.563 175.617 176.300 -0.200 0.000 0.909 50 R CA -0.253 55.790 56.100 -0.095 0.000 1.050 50 R CB 0.690 30.895 30.300 -0.159 0.000 1.256 50 R HN -0.007 nan 8.270 nan 0.000 0.550 51 W N 0.089 121.411 121.300 0.037 0.000 2.632 51 W HA 0.520 5.180 4.660 0.000 0.000 0.328 51 W C -0.854 175.693 176.519 0.047 0.000 1.044 51 W CA -0.703 56.668 57.345 0.043 0.000 1.225 51 W CB 1.778 31.252 29.460 0.023 0.000 1.396 51 W HN -0.360 nan 8.180 nan 0.000 0.499 52 V N 4.758 124.856 119.914 0.306 0.000 2.555 52 V HA 0.444 4.564 4.120 0.001 0.000 0.302 52 V C -0.777 175.438 176.094 0.201 0.000 1.038 52 V CA -1.066 61.356 62.300 0.204 0.000 0.887 52 V CB 1.594 33.504 31.823 0.145 0.000 0.991 52 V HN 0.354 nan 8.190 nan 0.000 0.434 53 L N 4.291 125.601 121.223 0.146 0.000 2.325 53 L HA 0.896 5.237 4.340 0.001 0.000 0.278 53 L C -0.079 176.839 176.870 0.081 0.000 1.023 53 L CA 0.899 55.801 54.840 0.103 0.000 0.811 53 L CB 1.938 44.035 42.059 0.064 0.000 1.249 53 L HN 0.841 nan 8.230 nan 0.000 0.431 54 T N 2.640 117.225 114.554 0.053 0.000 2.711 54 T HA 0.775 5.125 4.350 0.001 0.000 0.302 54 T C -1.517 173.163 174.700 -0.033 0.000 1.373 54 T CA -0.072 62.038 62.100 0.016 0.000 1.000 54 T CB 1.133 70.010 68.868 0.016 0.000 1.483 54 T HN 0.899 nan 8.240 nan 0.000 0.499 55 A N 0.981 123.741 122.820 -0.101 0.000 2.328 55 A HA 0.716 5.037 4.320 0.001 0.000 0.284 55 A C 1.565 178.995 177.584 -0.258 0.000 1.160 55 A CA 0.299 52.232 52.037 -0.175 0.000 0.818 55 A CB 0.223 19.056 19.000 -0.278 0.000 1.087 55 A HN 1.272 nan 8.150 nan 0.000 0.504 56 A N 1.851 124.489 122.820 -0.304 0.000 1.903 56 A HA -0.260 4.060 4.320 0.001 0.000 0.219 56 A C 1.848 179.230 177.584 -0.337 0.000 1.191 56 A CA 2.109 53.863 52.037 -0.472 0.000 0.638 56 A CB -1.286 16.976 19.000 -1.230 0.000 0.823 56 A HN 1.191 nan 8.150 nan 0.000 0.451 57 H N -1.742 117.218 119.070 -0.183 0.000 2.557 57 H HA -0.084 4.473 4.556 0.000 0.000 0.287 57 H C 1.654 176.997 175.328 0.024 0.000 1.043 57 H CA 1.279 57.361 56.048 0.056 0.000 1.226 57 H CB -0.704 29.162 29.762 0.174 0.000 1.361 57 H HN 0.445 nan 8.280 nan 0.000 0.592 58 c N 1.003 119.434 118.600 -0.283 0.000 2.514 58 c HA 0.279 4.849 4.570 0.001 0.000 0.271 58 c C 1.356 175.410 174.090 -0.060 0.000 1.399 58 c CA -0.250 55.976 56.329 -0.173 0.000 1.765 58 c CB -0.610 41.781 42.510 -0.199 0.000 1.893 58 c HN 0.360 nan 8.230 nan 0.000 0.531 59 L N 0.076 121.266 121.223 -0.055 0.000 2.313 59 L HA 0.492 4.833 4.340 0.001 0.000 0.268 59 L C 0.528 177.394 176.870 -0.007 0.000 1.010 59 L CA -0.122 54.700 54.840 -0.031 0.000 0.814 59 L CB 1.563 43.599 42.059 -0.037 0.000 1.304 59 L HN 0.086 nan 8.230 nan 0.000 0.441 60 T N -2.773 111.762 114.554 -0.031 0.000 2.948 60 T HA 0.306 4.656 4.350 0.001 0.000 0.285 60 T C 1.010 175.689 174.700 -0.035 0.000 1.019 60 T CA -0.683 61.397 62.100 -0.033 0.000 1.013 60 T CB 1.700 70.549 68.868 -0.032 0.000 1.117 60 T HN 0.205 nan 8.240 nan 0.000 0.533 61 V N 1.201 121.089 119.914 -0.043 0.000 2.278 61 V HA -0.184 3.936 4.120 0.001 0.000 0.251 61 V C 1.987 178.061 176.094 -0.033 0.000 1.062 61 V CA 2.451 64.725 62.300 -0.044 0.000 1.038 61 V CB -0.641 31.146 31.823 -0.060 0.000 0.646 61 V HN 0.932 nan 8.190 nan 0.000 0.447 62 D N -0.556 119.825 120.400 -0.032 0.000 2.352 62 D HA -0.068 4.572 4.640 0.001 0.000 0.232 62 D C 1.074 177.360 176.300 -0.024 0.000 1.055 62 D CA 0.490 54.474 54.000 -0.026 0.000 0.891 62 D CB -0.074 40.710 40.800 -0.026 0.000 0.897 62 D HN 0.541 nan 8.370 nan 0.000 0.529 63 D N 0.201 120.586 120.400 -0.026 0.000 2.360 63 D HA 0.122 4.762 4.640 0.001 0.000 0.210 63 D C 0.679 176.963 176.300 -0.025 0.000 1.047 63 D CA 0.263 54.245 54.000 -0.030 0.000 0.854 63 D CB 1.274 42.052 40.800 -0.037 0.000 0.936 63 D HN 0.229 nan 8.370 nan 0.000 0.514 64 L N 0.042 121.258 121.223 -0.012 0.000 2.376 64 L HA 0.521 4.862 4.340 0.001 0.000 0.258 64 L C -0.619 176.269 176.870 0.029 0.000 1.013 64 L CA -0.879 53.967 54.840 0.009 0.000 0.822 64 L CB 2.371 44.432 42.059 0.003 0.000 1.388 64 L HN -0.339 nan 8.230 nan 0.000 0.413 65 L N 0.875 122.139 121.223 0.069 0.000 2.333 65 L HA 0.728 5.069 4.340 0.001 0.000 0.263 65 L C -1.006 175.916 176.870 0.088 0.000 1.014 65 L CA -1.085 53.800 54.840 0.074 0.000 0.820 65 L CB 2.575 44.694 42.059 0.099 0.000 1.352 65 L HN 0.226 nan 8.230 nan 0.000 0.421 66 V N 1.962 121.912 119.914 0.061 0.000 2.444 66 V HA 0.462 4.582 4.120 0.001 0.000 0.294 66 V C -0.632 175.490 176.094 0.046 0.000 1.022 66 V CA -0.485 61.854 62.300 0.065 0.000 0.850 66 V CB 1.847 33.704 31.823 0.057 0.000 0.992 66 V HN 0.666 nan 8.190 nan 0.000 0.426 67 R N 6.743 127.263 120.500 0.033 0.000 2.265 67 R HA 0.672 5.013 4.340 0.001 0.000 0.328 67 R C -1.089 175.235 176.300 0.041 0.000 0.969 67 R CA -0.429 55.667 56.100 -0.007 0.000 0.832 67 R CB 1.386 31.616 30.300 -0.117 0.000 1.139 67 R HN 0.552 nan 8.270 nan 0.000 0.457 68 I N 1.023 121.628 120.570 0.059 0.000 2.441 68 I HA 0.471 4.641 4.170 0.001 0.000 0.295 68 I C 0.973 177.140 176.117 0.083 0.000 0.994 68 I CA -0.522 60.835 61.300 0.096 0.000 1.144 68 I CB 2.039 40.097 38.000 0.096 0.000 1.314 68 I HN 0.908 nan 8.210 nan 0.000 0.445 69 G N 3.645 112.513 108.800 0.114 0.000 2.144 69 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 69 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 69 G C 0.059 174.995 174.900 0.060 0.000 0.988 69 G CA -0.522 44.637 45.100 0.098 0.000 0.659 69 G HN 0.575 nan 8.290 nan 0.000 0.522 70 K N -1.051 119.428 120.400 0.132 0.000 2.098 70 K HA 0.626 4.947 4.320 0.001 0.000 0.257 70 K C 0.708 177.526 176.600 0.363 0.000 0.999 70 K CA -0.401 55.985 56.287 0.165 0.000 0.924 70 K CB 1.306 33.847 32.500 0.068 0.000 1.028 70 K HN 0.275 nan 8.250 nan 0.000 0.466 71 H N -0.317 118.875 119.070 0.203 0.000 2.179 71 H HA 0.102 4.658 4.556 0.001 0.000 0.246 71 H C 0.089 175.633 175.328 0.361 0.000 0.904 71 H CA 0.348 56.521 56.048 0.209 0.000 1.113 71 H CB 0.501 30.278 29.762 0.024 0.000 1.396 71 H HN 0.487 nan 8.280 nan 0.000 0.484 72 S N 0.790 116.598 115.700 0.180 0.000 2.545 72 S HA 0.119 4.590 4.470 0.001 0.000 0.275 72 S C 1.406 175.990 174.600 -0.027 0.000 1.299 72 S CA -0.453 57.805 58.200 0.096 0.000 1.048 72 S CB 1.078 64.306 63.200 0.046 0.000 0.938 72 S HN 0.555 nan 8.310 nan 0.000 0.496 73 R N 3.088 123.543 120.500 -0.074 0.000 2.075 73 R HA -0.057 4.283 4.340 0.001 0.000 0.232 73 R C 1.589 177.737 176.300 -0.253 0.000 1.126 73 R CA 1.931 57.792 56.100 -0.398 0.000 0.963 73 R CB -0.853 29.355 30.300 -0.153 0.000 0.858 73 R HN 0.727 nan 8.270 nan 0.000 0.435 74 T N 1.389 115.877 114.554 -0.111 0.000 2.697 74 T HA -0.044 4.307 4.350 0.001 0.000 0.244 74 T C 0.428 175.085 174.700 -0.072 0.000 1.090 74 T CA 0.774 62.834 62.100 -0.068 0.000 1.255 74 T CB -0.209 68.648 68.868 -0.018 0.000 0.931 74 T HN 0.400 nan 8.240 nan 0.000 0.406 75 R N 0.812 121.288 120.500 -0.039 0.000 2.734 75 R HA 0.093 4.434 4.340 0.001 0.000 0.266 75 R C 0.125 176.420 176.300 -0.009 0.000 1.044 75 R CA -0.333 55.759 56.100 -0.013 0.000 1.128 75 R CB 0.079 30.377 30.300 -0.004 0.000 1.010 75 R HN 0.366 nan 8.270 nan 0.000 0.461 76 Y N 1.047 121.278 120.300 -0.115 0.000 2.455 76 Y HA 0.184 4.735 4.550 0.001 0.000 0.398 76 Y C 1.198 177.042 175.900 -0.093 0.000 1.386 76 Y CA -0.445 57.580 58.100 -0.126 0.000 1.816 76 Y CB 0.626 39.019 38.460 -0.112 0.000 1.740 76 Y HN 0.757 nan 8.280 nan 0.000 0.612 77 R N -0.678 119.457 120.500 -0.608 0.000 4.137 77 R HA 0.079 4.419 4.340 0.001 0.000 0.082 77 R C 1.801 177.909 176.300 -0.320 0.000 0.716 77 R CA 0.470 56.223 56.100 -0.578 0.000 1.733 77 R CB -0.269 29.842 30.300 -0.314 0.000 1.564 77 R HN 0.583 nan 8.270 nan 0.000 0.427 78 K N 0.993 121.265 120.400 -0.212 0.000 1.969 78 K HA -0.113 4.208 4.320 0.001 0.000 0.216 78 K C 1.979 178.506 176.600 -0.121 0.000 1.048 78 K CA 2.552 58.760 56.287 -0.131 0.000 0.948 78 K CB -0.587 31.856 32.500 -0.096 0.000 0.726 78 K HN 0.236 nan 8.250 nan 0.000 0.442 79 V N -0.027 119.788 119.914 -0.166 0.000 2.488 79 V HA -0.057 4.063 4.120 0.001 0.000 0.246 79 V C 0.806 176.840 176.094 -0.100 0.000 1.046 79 V CA 0.836 63.050 62.300 -0.143 0.000 1.053 79 V CB -0.920 30.663 31.823 -0.400 0.000 0.679 79 V HN 0.412 nan 8.190 nan 0.000 0.458 80 E N 1.662 121.774 120.200 -0.147 0.000 2.343 80 E HA 0.335 4.686 4.350 0.001 0.000 0.269 80 E C -0.726 175.848 176.600 -0.044 0.000 1.047 80 E CA -0.821 55.527 56.400 -0.087 0.000 0.874 80 E CB 0.831 30.461 29.700 -0.116 0.000 1.033 80 E HN 0.263 nan 8.360 nan 0.000 0.409 81 K N 3.324 123.729 120.400 0.009 0.000 2.207 81 K HA 0.492 4.813 4.320 0.001 0.000 0.255 81 K C -0.478 176.147 176.600 0.042 0.000 0.941 81 K CA -0.758 55.549 56.287 0.033 0.000 0.825 81 K CB 1.593 34.117 32.500 0.039 0.000 1.119 81 K HN 0.574 nan 8.250 nan 0.000 0.430 82 I N 1.627 122.228 120.570 0.053 0.000 2.436 82 I HA 0.236 4.406 4.170 0.001 0.000 0.289 82 I C 0.024 176.156 176.117 0.026 0.000 1.010 82 I CA -0.386 60.937 61.300 0.039 0.000 1.098 82 I CB 1.911 39.936 38.000 0.043 0.000 1.266 82 I HN 0.650 nan 8.210 nan 0.000 0.434 83 S N 6.292 122.004 115.700 0.021 0.000 2.661 83 S HA 0.761 5.231 4.470 0.001 0.000 0.285 83 S C -0.751 173.853 174.600 0.007 0.000 1.138 83 S CA -1.051 57.155 58.200 0.010 0.000 0.855 83 S CB 2.279 65.482 63.200 0.005 0.000 1.136 83 S HN 0.437 nan 8.310 nan 0.000 0.484 84 M N 1.290 120.886 119.600 -0.007 0.000 2.644 84 M HA 0.498 4.979 4.480 0.001 0.000 0.316 84 M C -1.174 175.107 176.300 -0.032 0.000 1.200 84 M CA -0.691 54.601 55.300 -0.013 0.000 0.944 84 M CB 1.459 34.050 32.600 -0.016 0.000 1.691 84 M HN 0.574 nan 8.290 nan 0.000 0.471 85 L N 0.561 121.762 121.223 -0.037 0.000 2.325 85 L HA 0.289 4.630 4.340 0.001 0.000 0.279 85 L C 0.496 177.320 176.870 -0.076 0.000 1.054 85 L CA -0.436 54.368 54.840 -0.060 0.000 0.804 85 L CB 0.870 42.900 42.059 -0.049 0.000 1.200 85 L HN 0.702 nan 8.230 nan 0.000 0.436 86 D N 1.027 121.362 120.400 -0.107 0.000 2.165 86 D HA 0.022 4.662 4.640 0.001 0.000 0.213 86 D C 0.536 176.763 176.300 -0.121 0.000 0.983 86 D CA 1.410 55.345 54.000 -0.108 0.000 0.881 86 D CB 0.575 41.298 40.800 -0.129 0.000 1.028 86 D HN 0.226 nan 8.370 nan 0.000 0.457 87 K N -0.137 120.168 120.400 -0.160 0.000 2.352 87 K HA 0.573 4.893 4.320 0.001 0.000 0.240 87 K C -0.922 175.538 176.600 -0.233 0.000 1.017 87 K CA -0.778 55.362 56.287 -0.245 0.000 0.851 87 K CB 1.969 34.276 32.500 -0.323 0.000 1.261 87 K HN 0.114 nan 8.250 nan 0.000 0.451 88 I N 2.195 122.541 120.570 -0.373 0.000 2.586 88 I HA 0.253 4.423 4.170 0.001 0.000 0.288 88 I C -1.614 174.330 176.117 -0.289 0.000 1.147 88 I CA -0.772 60.413 61.300 -0.193 0.000 1.047 88 I CB 1.637 39.582 38.000 -0.092 0.000 1.244 88 I HN 0.457 nan 8.210 nan 0.000 0.429 89 Y N 6.330 126.695 120.300 0.108 0.000 2.338 89 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 89 Y C -0.258 175.681 175.900 0.066 0.000 0.968 89 Y CA -0.705 57.450 58.100 0.093 0.000 1.123 89 Y CB 1.626 40.158 38.460 0.120 0.000 1.165 89 Y HN 0.303 nan 8.280 nan 0.000 0.452 90 I N 3.122 123.804 120.570 0.187 0.000 2.412 90 I HA 0.197 4.367 4.170 0.001 0.000 0.296 90 I C 0.205 176.423 176.117 0.168 0.000 0.987 90 I CA -0.908 60.469 61.300 0.129 0.000 1.180 90 I CB 1.010 39.068 38.000 0.097 0.000 1.340 90 I HN 0.644 nan 8.210 nan 0.000 0.455 91 H N 8.230 127.355 119.070 0.091 0.000 3.070 91 H HA 0.025 4.581 4.556 0.000 0.000 0.313 91 H C -1.605 173.826 175.328 0.172 0.000 0.997 91 H CA -0.799 55.318 56.048 0.115 0.000 1.438 91 H CB 1.284 31.108 29.762 0.103 0.000 1.455 91 H HN 0.375 nan 8.280 nan 0.000 0.575 92 P HA -0.121 nan 4.420 nan 0.000 0.218 92 P C 0.707 178.142 177.300 0.225 0.000 1.148 92 P CA 1.223 64.384 63.100 0.101 0.000 0.822 92 P CB 0.247 31.940 31.700 -0.012 0.000 0.784 93 R N -1.581 119.176 120.500 0.430 0.000 2.426 93 R HA 0.104 4.445 4.340 0.001 0.000 0.263 93 R C 0.342 176.818 176.300 0.293 0.000 0.961 93 R CA -0.657 55.645 56.100 0.336 0.000 1.086 93 R CB -0.552 29.920 30.300 0.287 0.000 1.186 93 R HN 0.151 nan 8.270 nan 0.000 0.537 94 Y N 1.880 122.316 120.300 0.227 0.000 2.632 94 Y HA -0.028 4.523 4.550 0.001 0.000 0.329 94 Y C -0.292 175.674 175.900 0.111 0.000 1.174 94 Y CA -0.479 57.714 58.100 0.155 0.000 1.469 94 Y CB 0.153 38.746 38.460 0.222 0.000 1.242 94 Y HN -0.044 nan 8.280 nan 0.000 0.540 95 N N 8.463 127.037 118.700 -0.210 0.000 2.564 95 N HA 0.072 4.813 4.740 0.001 0.000 0.248 95 N C -0.398 174.825 175.510 -0.478 0.000 0.986 95 N CA -0.573 52.220 53.050 -0.428 0.000 0.921 95 N CB 0.336 38.690 38.487 -0.222 0.000 1.136 95 N HN 0.934 nan 8.380 nan 0.000 0.509 96 W N 4.321 125.255 121.300 -0.611 0.000 3.285 96 W HA 0.234 4.894 4.660 0.001 0.000 0.426 96 W C 0.800 177.216 176.519 -0.172 0.000 0.957 96 W CA -0.525 56.596 57.345 -0.373 0.000 1.932 96 W CB -0.641 28.590 29.460 -0.382 0.000 0.961 96 W HN 0.623 nan 8.180 nan 0.000 0.832 97 E N 3.024 123.087 120.200 -0.229 0.000 2.257 97 E HA -0.372 3.978 4.350 0.001 0.000 0.229 97 E C 1.171 177.725 176.600 -0.077 0.000 1.089 97 E CA 3.140 59.460 56.400 -0.133 0.000 0.947 97 E CB -0.059 29.558 29.700 -0.139 0.000 0.808 97 E HN 0.462 nan 8.360 nan 0.000 0.471 98 N N -1.603 117.055 118.700 -0.070 0.000 2.036 98 N HA 0.047 4.787 4.740 0.001 0.000 0.228 98 N C 0.180 175.697 175.510 0.013 0.000 1.368 98 N CA 0.204 53.240 53.050 -0.025 0.000 0.846 98 N CB 0.276 38.746 38.487 -0.029 0.000 1.145 98 N HN 0.240 nan 8.380 nan 0.000 0.502 99 L N 0.931 122.172 121.223 0.030 0.000 3.487 99 L HA -0.193 4.148 4.340 0.001 0.000 0.450 99 L C -0.924 176.033 176.870 0.145 0.000 1.290 99 L CA 0.381 55.307 54.840 0.143 0.000 0.874 99 L CB -1.422 40.733 42.059 0.161 0.000 1.804 99 L HN 0.301 nan 8.230 nan 0.000 0.831 100 D N 0.898 121.344 120.400 0.077 0.000 2.345 100 D HA 0.358 4.998 4.640 0.001 0.000 0.247 100 D C 0.908 177.271 176.300 0.106 0.000 1.108 100 D CA 0.286 54.316 54.000 0.050 0.000 0.894 100 D CB 0.548 41.343 40.800 -0.009 0.000 1.203 100 D HN 0.221 nan 8.370 nan 0.000 0.430 101 R N 1.627 122.144 120.500 0.029 0.000 3.336 101 R HA -0.206 4.135 4.340 0.001 0.000 0.260 101 R C -0.844 175.512 176.300 0.093 0.000 1.032 101 R CA 0.545 56.613 56.100 -0.055 0.000 0.693 101 R CB -1.573 28.575 30.300 -0.254 0.000 1.134 101 R HN 0.436 nan 8.270 nan 0.000 0.433 102 D N 1.182 121.656 120.400 0.123 0.000 2.551 102 D HA 0.316 4.957 4.640 0.001 0.000 0.223 102 D C -0.339 175.946 176.300 -0.025 0.000 1.144 102 D CA 0.179 54.233 54.000 0.090 0.000 1.025 102 D CB 0.174 41.107 40.800 0.223 0.000 1.085 102 D HN 0.354 nan 8.370 nan 0.000 0.506 103 I N 1.255 121.777 120.570 -0.079 0.000 2.752 103 I HA 0.666 4.836 4.170 0.001 0.000 0.295 103 I C -1.665 174.436 176.117 -0.027 0.000 1.219 103 I CA -0.544 60.734 61.300 -0.037 0.000 1.030 103 I CB 1.686 39.694 38.000 0.013 0.000 1.259 103 I HN 0.275 nan 8.210 nan 0.000 0.423 104 A N 7.057 129.875 122.820 -0.004 0.000 2.572 104 A HA 0.824 5.144 4.320 0.001 0.000 0.295 104 A C -2.103 175.547 177.584 0.109 0.000 1.072 104 A CA -0.530 51.536 52.037 0.048 0.000 0.691 104 A CB 1.703 20.710 19.000 0.011 0.000 1.291 104 A HN 0.627 nan 8.150 nan 0.000 0.404 105 L N 1.082 122.428 121.223 0.205 0.000 2.346 105 L HA 0.615 4.955 4.340 0.001 0.000 0.274 105 L C -1.418 175.709 176.870 0.427 0.000 1.007 105 L CA -0.956 54.079 54.840 0.325 0.000 0.818 105 L CB 1.872 44.098 42.059 0.279 0.000 1.284 105 L HN 0.546 nan 8.230 nan 0.000 0.424 106 L N 3.419 124.873 121.223 0.385 0.000 2.349 106 L HA 0.436 4.777 4.340 0.001 0.000 0.278 106 L C -0.332 176.582 176.870 0.073 0.000 0.996 106 L CA -0.666 54.297 54.840 0.205 0.000 0.825 106 L CB 1.386 43.513 42.059 0.112 0.000 1.243 106 L HN 0.303 nan 8.230 nan 0.000 0.412 107 K N 4.157 124.451 120.400 -0.177 0.000 2.263 107 K HA 0.552 4.872 4.320 0.001 0.000 0.272 107 K C -0.789 175.599 176.600 -0.353 0.000 1.033 107 K CA -0.189 55.696 56.287 -0.669 0.000 0.884 107 K CB 0.372 32.368 32.500 -0.840 0.000 1.107 107 K HN 0.520 nan 8.250 nan 0.000 0.460 108 L N 4.680 125.714 121.223 -0.314 0.000 2.467 108 L HA 0.120 4.460 4.340 0.001 0.000 0.270 108 L C 1.678 178.454 176.870 -0.157 0.000 1.205 108 L CA -0.177 54.561 54.840 -0.170 0.000 0.828 108 L CB 0.431 42.419 42.059 -0.118 0.000 1.101 108 L HN 0.764 nan 8.230 nan 0.000 0.479 109 K N 1.348 121.690 120.400 -0.097 0.000 2.020 109 K HA -0.139 4.181 4.320 0.001 0.000 0.212 109 K C 0.403 176.958 176.600 -0.076 0.000 1.050 109 K CA 1.591 57.831 56.287 -0.077 0.000 0.929 109 K CB 0.081 32.552 32.500 -0.049 0.000 0.714 109 K HN 0.589 nan 8.250 nan 0.000 0.443 110 R N 0.303 120.765 120.500 -0.063 0.000 2.740 110 R HA 0.330 4.671 4.340 0.001 0.000 0.273 110 R C -3.081 173.192 176.300 -0.045 0.000 0.998 110 R CA -1.958 54.112 56.100 -0.051 0.000 0.900 110 R CB 0.805 31.087 30.300 -0.029 0.000 1.223 110 R HN -0.165 nan 8.270 nan 0.000 0.466 111 P HA -0.031 nan 4.420 nan 0.000 0.261 111 P C -0.144 177.154 177.300 -0.003 0.000 1.173 111 P CA -0.060 63.028 63.100 -0.020 0.000 0.760 111 P CB 0.543 32.240 31.700 -0.005 0.000 0.783 112 I N 2.166 122.740 120.570 0.007 0.000 2.823 112 I HA 0.045 4.215 4.170 0.001 0.000 0.290 112 I C 0.947 177.081 176.117 0.028 0.000 1.091 112 I CA -0.303 61.010 61.300 0.021 0.000 1.365 112 I CB 0.495 38.515 38.000 0.034 0.000 1.427 112 I HN 0.400 nan 8.210 nan 0.000 0.583 113 E N 5.511 125.731 120.200 0.033 0.000 2.146 113 E HA 0.317 4.667 4.350 0.001 0.000 0.282 113 E C -1.152 175.478 176.600 0.050 0.000 0.989 113 E CA -0.706 55.715 56.400 0.036 0.000 0.799 113 E CB 0.844 30.564 29.700 0.033 0.000 1.088 113 E HN 0.404 nan 8.360 nan 0.000 0.397 114 L N 3.414 124.669 121.223 0.054 0.000 2.476 114 L HA 0.390 4.730 4.340 0.001 0.000 0.255 114 L C 0.372 177.288 176.870 0.077 0.000 1.218 114 L CA 0.615 55.500 54.840 0.075 0.000 0.819 114 L CB 1.056 43.160 42.059 0.076 0.000 1.119 114 L HN 0.927 nan 8.230 nan 0.000 0.485 115 S N -1.235 114.521 115.700 0.093 0.000 2.655 115 S HA 0.251 4.721 4.470 0.001 0.000 0.273 115 S C 0.166 174.749 174.600 -0.029 0.000 1.177 115 S CA -0.461 57.762 58.200 0.039 0.000 0.918 115 S CB -0.031 63.203 63.200 0.057 0.000 1.217 115 S HN 0.409 nan 8.310 nan 0.000 0.492 116 D N 0.090 120.379 120.400 -0.185 0.000 2.178 116 D HA 0.080 4.721 4.640 0.001 0.000 0.201 116 D C 0.863 176.870 176.300 -0.488 0.000 0.980 116 D CA 1.666 55.411 54.000 -0.425 0.000 0.842 116 D CB -0.296 40.059 40.800 -0.742 0.000 0.948 116 D HN 0.546 nan 8.370 nan 0.000 0.472 117 Y N -0.702 119.587 120.300 -0.019 0.000 2.458 117 Y HA 0.385 4.936 4.550 0.001 0.000 0.256 117 Y C 0.392 176.294 175.900 0.003 0.000 1.159 117 Y CA -0.192 57.892 58.100 -0.027 0.000 1.261 117 Y CB 0.667 39.113 38.460 -0.023 0.000 1.119 117 Y HN -0.176 nan 8.280 nan 0.000 0.524 118 I N 0.222 120.878 120.570 0.144 0.000 2.517 118 I HA 0.275 4.446 4.170 0.001 0.000 0.280 118 I C -1.247 174.985 176.117 0.192 0.000 1.061 118 I CA -0.439 60.951 61.300 0.149 0.000 1.091 118 I CB 1.312 39.389 38.000 0.129 0.000 1.205 118 I HN -0.011 nan 8.210 nan 0.000 0.459 119 H N 6.847 125.976 119.070 0.099 0.000 2.974 119 H HA 0.526 5.083 4.556 0.001 0.000 0.366 119 H C -2.902 172.608 175.328 0.305 0.000 1.155 119 H CA -1.523 54.619 56.048 0.157 0.000 1.186 119 H CB 3.190 33.018 29.762 0.110 0.000 1.799 119 H HN 0.166 nan 8.280 nan 0.000 0.541 120 P HA 0.105 nan 4.420 nan 0.000 0.279 120 P C -0.653 176.766 177.300 0.198 0.000 1.239 120 P CA -0.320 62.844 63.100 0.106 0.000 0.789 120 P CB 1.384 33.052 31.700 -0.052 0.000 0.933 121 V N 3.657 123.586 119.914 0.026 0.000 3.036 121 V HA 0.263 4.383 4.120 0.001 0.000 0.308 121 V C -0.203 175.730 176.094 -0.267 0.000 1.070 121 V CA -0.299 61.699 62.300 -0.504 0.000 1.056 121 V CB 0.975 32.013 31.823 -1.308 0.000 1.084 121 V HN 0.675 nan 8.190 nan 0.000 0.471 122 C N 4.860 123.995 119.300 -0.274 0.000 2.382 122 C HA 0.555 5.015 4.460 0.001 0.000 0.363 122 C C 0.065 174.961 174.990 -0.157 0.000 1.213 122 C CA -0.932 57.997 59.018 -0.149 0.000 2.363 122 C CB 0.324 28.008 27.740 -0.094 0.000 2.397 122 C HN 0.739 nan 8.230 nan 0.000 0.573 123 L N 3.767 124.926 121.223 -0.107 0.000 2.295 123 L HA 0.400 4.740 4.340 0.001 0.000 0.285 123 L C -1.642 175.186 176.870 -0.070 0.000 1.035 123 L CA -1.165 53.621 54.840 -0.091 0.000 0.806 123 L CB 0.871 42.881 42.059 -0.082 0.000 1.214 123 L HN 0.581 nan 8.230 nan 0.000 0.426 124 P HA 0.089 nan 4.420 nan 0.000 0.269 124 P C -1.361 175.916 177.300 -0.037 0.000 1.209 124 P CA -0.300 62.773 63.100 -0.044 0.000 0.776 124 P CB 0.657 32.334 31.700 -0.038 0.000 0.876 125 D N 0.197 120.581 120.400 -0.026 0.000 2.384 125 D HA 0.217 4.857 4.640 0.001 0.000 0.250 125 D C 1.089 177.380 176.300 -0.016 0.000 1.029 125 D CA -0.891 53.096 54.000 -0.022 0.000 0.990 125 D CB 0.901 41.690 40.800 -0.018 0.000 1.175 125 D HN -0.068 nan 8.370 nan 0.000 0.532 126 K N -0.468 119.924 120.400 -0.014 0.000 2.020 126 K HA -0.187 4.134 4.320 0.001 0.000 0.212 126 K C 1.842 178.441 176.600 -0.002 0.000 1.050 126 K CA 1.694 57.975 56.287 -0.011 0.000 0.929 126 K CB -0.351 32.143 32.500 -0.010 0.000 0.714 126 K HN 0.481 nan 8.250 nan 0.000 0.443 127 Q N 0.113 119.915 119.800 0.004 0.000 2.079 127 Q HA -0.034 4.307 4.340 0.001 0.000 0.200 127 Q C 0.307 176.323 176.000 0.027 0.000 0.974 127 Q CA 0.794 56.606 55.803 0.016 0.000 0.840 127 Q CB -0.743 28.004 28.738 0.016 0.000 0.898 127 Q HN 0.252 nan 8.270 nan 0.000 0.430 128 T N 2.273 116.838 114.554 0.018 0.000 2.793 128 T HA 0.148 4.498 4.350 0.001 0.000 0.289 128 T C 0.752 175.473 174.700 0.035 0.000 0.956 128 T CA 0.064 62.180 62.100 0.027 0.000 1.177 128 T CB 0.484 69.357 68.868 0.010 0.000 0.897 128 T HN 0.157 nan 8.240 nan 0.000 0.533 129 L N 2.191 123.593 121.223 0.298 0.000 2.614 129 L HA -0.138 4.203 4.340 0.001 0.000 0.457 129 L C 0.593 177.654 176.870 0.318 0.000 0.720 129 L CA 0.875 55.942 54.840 0.379 0.000 2.903 129 L CB -1.404 40.776 42.059 0.201 0.000 0.873 129 L HN 0.661 nan 8.230 nan 0.000 0.686 130 L N 1.999 123.258 121.223 0.061 0.000 2.387 130 L HA 0.230 4.570 4.340 0.001 0.000 0.267 130 L C 0.050 176.688 176.870 -0.387 0.000 1.197 130 L CA 0.150 54.931 54.840 -0.098 0.000 1.070 130 L CB -0.177 41.813 42.059 -0.115 0.000 1.349 130 L HN 0.160 nan 8.230 nan 0.000 0.422 131 H N 1.786 120.733 119.070 -0.205 0.000 2.667 131 H HA 0.370 4.927 4.556 0.001 0.000 0.353 131 H C -0.110 174.993 175.328 -0.376 0.000 1.072 131 H CA -0.842 54.940 56.048 -0.444 0.000 1.214 131 H CB 2.018 31.167 29.762 -1.021 0.000 1.600 131 H HN 0.505 nan 8.280 nan 0.000 0.527 132 A N 1.538 124.272 122.820 -0.143 0.000 2.587 132 A HA 0.326 4.647 4.320 0.001 0.000 0.235 132 A C 1.451 178.992 177.584 -0.071 0.000 1.044 132 A CA 1.341 53.333 52.037 -0.074 0.000 0.754 132 A CB -0.460 18.509 19.000 -0.053 0.000 0.968 132 A HN 1.112 nan 8.150 nan 0.000 0.509 133 G N 1.308 110.128 108.800 0.033 0.000 2.399 133 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 133 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 133 G C 0.138 175.228 174.900 0.317 0.000 1.096 133 G CA 0.110 45.287 45.100 0.129 0.000 0.650 133 G HN 0.785 nan 8.290 nan 0.000 0.512 134 F N 3.121 123.103 119.950 0.052 0.000 2.529 134 F HA 0.468 4.996 4.527 0.001 0.000 0.365 134 F C 1.276 177.098 175.800 0.037 0.000 1.102 134 F CA -0.445 57.584 58.000 0.047 0.000 1.271 134 F CB 0.634 39.678 39.000 0.073 0.000 1.120 134 F HN 0.074 nan 8.300 nan 0.000 0.579 135 K N 1.616 122.125 120.400 0.182 0.000 2.098 135 K HA 0.693 5.014 4.320 0.001 0.000 0.261 135 K C 0.315 176.963 176.600 0.081 0.000 0.987 135 K CA -0.643 55.706 56.287 0.103 0.000 0.916 135 K CB 1.739 34.272 32.500 0.055 0.000 1.039 135 K HN 0.803 nan 8.250 nan 0.000 0.455 136 G N 0.848 109.690 108.800 0.071 0.000 2.680 136 G HA2 0.538 4.498 3.960 0.001 0.000 0.290 136 G HA3 0.538 4.498 3.960 0.001 0.000 0.290 136 G C -1.511 173.421 174.900 0.054 0.000 1.355 136 G CA -0.659 44.477 45.100 0.060 0.000 0.903 136 G HN 0.514 nan 8.290 nan 0.000 0.474 137 R N -0.548 119.987 120.500 0.059 0.000 2.740 137 R HA 0.719 5.059 4.340 0.001 0.000 0.282 137 R C -1.513 174.826 176.300 0.066 0.000 0.969 137 R CA -0.479 55.658 56.100 0.062 0.000 0.918 137 R CB 2.216 32.566 30.300 0.082 0.000 1.175 137 R HN 0.356 nan 8.270 nan 0.000 0.464 138 V N 2.459 122.403 119.914 0.050 0.000 2.656 138 V HA 0.541 4.661 4.120 0.001 0.000 0.307 138 V C -0.609 175.491 176.094 0.011 0.000 1.051 138 V CA -0.693 61.631 62.300 0.041 0.000 0.893 138 V CB 2.026 33.870 31.823 0.036 0.000 0.999 138 V HN 1.013 nan 8.190 nan 0.000 0.426 139 T N 0.360 114.911 114.554 -0.004 0.000 2.912 139 T HA 0.945 5.295 4.350 0.001 0.000 0.299 139 T C -0.263 174.362 174.700 -0.125 0.000 1.052 139 T CA -0.236 61.810 62.100 -0.090 0.000 0.996 139 T CB 2.032 70.842 68.868 -0.098 0.000 1.070 139 T HN 1.477 nan 8.240 nan 0.000 0.465 140 G N 0.274 108.925 108.800 -0.247 0.000 2.356 140 G HA2 0.437 4.397 3.960 0.001 0.000 0.294 140 G HA3 0.437 4.397 3.960 0.001 0.000 0.294 140 G C -1.245 173.499 174.900 -0.259 0.000 1.423 140 G CA -0.853 44.121 45.100 -0.210 0.000 0.806 140 G HN 0.661 nan 8.290 nan 0.000 0.527 141 W N 1.032 122.349 121.300 0.029 0.000 2.966 141 W HA 0.370 5.031 4.660 0.000 0.000 0.406 141 W C 1.111 177.648 176.519 0.031 0.000 1.027 141 W CA -0.248 57.109 57.345 0.019 0.000 1.930 141 W CB 0.933 30.405 29.460 0.021 0.000 1.144 141 W HN 0.825 nan 8.180 nan 0.000 0.626 142 G N 1.585 110.508 108.800 0.206 0.000 2.716 142 G HA2 -0.047 3.913 3.960 0.001 0.000 0.251 142 G HA3 -0.047 3.913 3.960 0.001 0.000 0.251 142 G C 0.286 175.256 174.900 0.116 0.000 1.224 142 G CA -0.294 44.894 45.100 0.147 0.000 0.891 142 G HN -0.079 nan 8.290 nan 0.000 0.561 143 N N -0.649 118.108 118.700 0.096 0.000 2.441 143 N HA 0.057 4.798 4.740 0.001 0.000 0.251 143 N C 1.444 176.992 175.510 0.065 0.000 1.242 143 N CA -0.051 53.047 53.050 0.079 0.000 0.898 143 N CB 0.856 39.387 38.487 0.073 0.000 1.100 143 N HN 0.471 nan 8.380 nan 0.000 0.443 144 R N 0.745 121.280 120.500 0.058 0.000 2.297 144 R HA 0.070 4.410 4.340 0.001 0.000 0.197 144 R C 0.117 176.444 176.300 0.046 0.000 0.943 144 R CA 0.428 56.555 56.100 0.046 0.000 1.038 144 R CB 0.147 30.472 30.300 0.042 0.000 0.957 144 R HN 0.637 nan 8.270 nan 0.000 0.484 145 R N -0.866 119.666 120.500 0.053 0.000 2.712 145 R HA 0.224 4.564 4.340 0.001 0.000 0.272 145 R C -1.482 174.855 176.300 0.061 0.000 1.032 145 R CA -0.831 55.302 56.100 0.055 0.000 0.874 145 R CB 0.846 31.181 30.300 0.057 0.000 1.256 145 R HN -0.183 nan 8.270 nan 0.000 0.468 146 E N 1.314 121.550 120.200 0.059 0.000 2.351 146 E HA 0.031 4.381 4.350 0.001 0.000 0.266 146 E C -0.545 176.105 176.600 0.084 0.000 1.031 146 E CA 0.287 56.721 56.400 0.056 0.000 0.911 146 E CB 1.024 30.748 29.700 0.039 0.000 0.986 146 E HN 0.355 nan 8.360 nan 0.000 0.446 147 T N 3.578 118.179 114.554 0.078 0.000 2.831 147 T HA -0.071 4.279 4.350 0.001 0.000 0.291 147 T C 0.064 174.854 174.700 0.149 0.000 0.981 147 T CA 0.732 62.898 62.100 0.110 0.000 1.174 147 T CB 0.062 68.975 68.868 0.075 0.000 0.929 147 T HN 0.632 nan 8.240 nan 0.000 0.532 148 W N 2.527 123.836 121.300 0.014 0.000 1.526 148 W HA 0.177 4.838 4.660 0.001 0.000 0.218 148 W C 0.750 177.276 176.519 0.012 0.000 0.797 148 W CA -0.450 56.902 57.345 0.012 0.000 0.997 148 W CB 0.766 30.233 29.460 0.011 0.000 0.926 148 W HN 0.527 nan 8.180 nan 0.000 0.483 149 T N 0.000 114.600 114.554 0.077 0.000 3.816 149 T HA 0.000 4.350 4.350 0.001 0.000 0.228 149 T CA 0.000 62.136 62.100 0.061 0.000 1.349 149 T CB 0.000 68.893 68.868 0.042 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658