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 2pdr_1_A DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.465 174.700 -0.391 0.000 1.109 38 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 38 T CB 0.000 68.735 68.868 -0.222 0.000 0.612 39 L N 2.390 123.356 121.223 -0.428 0.000 2.319 39 L HA 0.777 5.125 4.340 0.012 0.000 0.267 39 L C -1.328 175.209 176.870 -0.555 0.000 1.011 39 L CA -1.068 53.533 54.840 -0.399 0.000 0.818 39 L CB 1.694 43.692 42.059 -0.103 0.000 1.316 39 L HN 0.723 nan 8.230 nan 0.000 0.432 40 Y N 0.317 120.697 120.300 0.134 0.000 2.485 40 Y HA 0.567 5.120 4.550 0.005 0.000 0.345 40 Y C 0.433 176.379 175.900 0.077 0.000 0.998 40 Y CA -1.035 57.187 58.100 0.204 0.000 1.059 40 Y CB 1.585 40.178 38.460 0.223 0.000 1.234 40 Y HN 0.550 nan 8.280 nan 0.000 0.461 41 A N 4.388 127.253 122.820 0.076 0.000 2.537 41 A HA 0.126 4.453 4.320 0.012 0.000 0.260 41 A C -1.288 176.238 177.584 -0.098 0.000 1.082 41 A CA -0.955 50.992 52.037 -0.150 0.000 0.765 41 A CB -0.331 18.351 19.000 -0.531 0.000 1.019 41 A HN 0.689 nan 8.150 nan 0.000 0.507 42 P HA -0.187 nan 4.420 nan 0.000 0.216 42 P C 1.304 178.579 177.300 -0.042 0.000 1.150 42 P CA 2.080 65.174 63.100 -0.009 0.000 0.843 42 P CB 0.010 31.710 31.700 0.000 0.000 0.787 43 G N -1.225 107.526 108.800 -0.082 0.000 2.920 43 G HA2 0.379 4.346 3.960 0.012 0.000 0.208 43 G HA3 0.379 4.346 3.960 0.012 0.000 0.208 43 G C 0.712 175.541 174.900 -0.118 0.000 1.159 43 G CA 0.457 45.507 45.100 -0.084 0.000 0.784 43 G HN 0.708 nan 8.290 nan 0.000 0.535 44 G N -1.190 107.500 108.800 -0.184 0.000 2.712 44 G HA2 -0.101 3.866 3.960 0.012 0.000 0.683 44 G HA3 -0.101 3.866 3.960 0.012 0.000 0.683 44 G C -0.832 173.836 174.900 -0.388 0.000 1.320 44 G CA -0.878 44.112 45.100 -0.184 0.000 0.847 44 G HN 0.269 nan 8.290 nan 0.000 0.553 45 Y N -0.227 120.008 120.300 -0.108 0.000 2.387 45 Y HA 0.509 5.065 4.550 0.011 0.000 0.330 45 Y C 0.787 176.475 175.900 -0.353 0.000 1.133 45 Y CA -0.302 57.671 58.100 -0.212 0.000 1.152 45 Y CB 1.754 40.068 38.460 -0.243 0.000 1.215 45 Y HN 0.526 nan 8.280 nan 0.000 0.466 46 D N 2.807 122.964 120.400 -0.405 0.000 2.767 46 D HA 0.052 4.700 4.640 0.012 0.000 0.231 46 D C 1.059 176.929 176.300 -0.717 0.000 1.105 46 D CA 0.332 53.973 54.000 -0.597 0.000 1.024 46 D CB -0.169 40.189 40.800 -0.737 0.000 1.123 46 D HN 0.407 nan 8.370 nan 0.000 0.470 47 I N 0.892 121.207 120.570 -0.426 0.000 2.208 47 I HA -0.299 3.878 4.170 0.012 0.000 0.245 47 I C 2.216 178.235 176.117 -0.163 0.000 1.097 47 I CA 1.082 62.196 61.300 -0.310 0.000 1.363 47 I CB -0.644 37.072 38.000 -0.473 0.000 1.051 47 I HN 0.427 nan 8.210 nan 0.000 0.413 48 M N 0.083 119.590 119.600 -0.155 0.000 2.175 48 M HA -0.106 4.381 4.480 0.012 0.000 0.264 48 M C 2.342 178.609 176.300 -0.055 0.000 1.063 48 M CA 1.862 57.121 55.300 -0.068 0.000 1.119 48 M CB -0.933 31.632 32.600 -0.059 0.000 1.377 48 M HN 0.315 nan 8.290 nan 0.000 0.415 49 G N -0.549 108.164 108.800 -0.145 0.000 2.418 49 G HA2 -0.214 3.753 3.960 0.012 0.000 0.217 49 G HA3 -0.214 3.753 3.960 0.012 0.000 0.217 49 G C 1.106 176.038 174.900 0.053 0.000 1.158 49 G CA 0.620 45.662 45.100 -0.097 0.000 0.771 49 G HN 0.316 nan 8.290 nan 0.000 0.545 50 Y N 0.517 120.829 120.300 0.021 0.000 2.293 50 Y HA 0.133 4.690 4.550 0.011 0.000 0.291 50 Y C 2.720 178.665 175.900 0.076 0.000 1.137 50 Y CA -0.127 58.002 58.100 0.049 0.000 1.202 50 Y CB -0.745 37.726 38.460 0.018 0.000 0.990 50 Y HN 0.089 nan 8.280 nan 0.000 0.537 51 L N -0.787 120.565 121.223 0.215 0.000 2.046 51 L HA -0.224 4.124 4.340 0.012 0.000 0.208 51 L C 2.248 179.201 176.870 0.137 0.000 1.077 51 L CA 1.264 56.220 54.840 0.193 0.000 0.747 51 L CB -0.540 41.610 42.059 0.152 0.000 0.896 51 L HN 0.163 nan 8.230 nan 0.000 0.432 52 I N -0.689 119.943 120.570 0.104 0.000 2.252 52 I HA -0.319 3.858 4.170 0.012 0.000 0.245 52 I C 2.706 178.878 176.117 0.092 0.000 1.102 52 I CA 1.211 62.557 61.300 0.077 0.000 1.385 52 I CB -0.307 37.724 38.000 0.053 0.000 1.064 52 I HN 0.400 nan 8.210 nan 0.000 0.414 53 Q N 1.412 121.290 119.800 0.130 0.000 2.096 53 Q HA -0.234 4.113 4.340 0.012 0.000 0.204 53 Q C 2.348 178.419 176.000 0.120 0.000 0.982 53 Q CA 1.901 57.784 55.803 0.135 0.000 0.850 53 Q CB -0.068 28.787 28.738 0.196 0.000 0.901 53 Q HN 0.520 nan 8.270 nan 0.000 0.422 54 I N 0.255 120.908 120.570 0.139 0.000 2.179 54 I HA -0.314 3.864 4.170 0.012 0.000 0.242 54 I C 2.458 178.617 176.117 0.070 0.000 1.088 54 I CA 1.209 62.581 61.300 0.120 0.000 1.357 54 I CB -0.201 37.898 38.000 0.166 0.000 1.051 54 I HN 0.330 nan 8.210 nan 0.000 0.409 55 M N -0.122 119.511 119.600 0.056 0.000 2.374 55 M HA -0.146 4.341 4.480 0.012 0.000 0.264 55 M C 1.357 177.674 176.300 0.029 0.000 1.067 55 M CA 1.260 56.574 55.300 0.025 0.000 1.103 55 M CB -0.405 32.206 32.600 0.019 0.000 1.402 55 M HN 0.280 nan 8.290 nan 0.000 0.444 56 N N 1.025 119.751 118.700 0.044 0.000 2.336 56 N HA 0.028 4.775 4.740 0.012 0.000 0.189 56 N C -0.054 175.481 175.510 0.041 0.000 1.113 56 N CA -0.015 53.058 53.050 0.039 0.000 0.858 56 N CB 0.211 38.723 38.487 0.042 0.000 0.970 56 N HN 0.472 nan 8.380 nan 0.000 0.471 57 R N 2.429 122.959 120.500 0.050 0.000 2.504 57 R HA 0.056 4.403 4.340 0.012 0.000 0.291 57 R C -1.572 174.752 176.300 0.040 0.000 0.974 57 R CA -0.630 55.503 56.100 0.055 0.000 1.077 57 R CB 0.020 30.362 30.300 0.070 0.000 0.926 57 R HN -0.024 nan 8.270 nan 0.000 0.407 58 P HA -0.177 nan 4.420 nan 0.000 0.220 58 P C -0.261 177.055 177.300 0.027 0.000 1.148 58 P CA 1.225 64.342 63.100 0.028 0.000 0.803 58 P CB 0.164 31.879 31.700 0.025 0.000 0.782 59 N N 0.174 118.895 118.700 0.034 0.000 2.757 59 N HA 0.205 4.952 4.740 0.012 0.000 0.296 59 N C -2.604 172.923 175.510 0.029 0.000 1.874 59 N CA -1.683 51.385 53.050 0.030 0.000 0.885 59 N CB 1.088 39.594 38.487 0.033 0.000 1.242 59 N HN 0.109 nan 8.380 nan 0.000 0.488 60 P HA -0.032 nan 4.420 nan 0.000 0.264 60 P C -0.141 177.166 177.300 0.011 0.000 1.193 60 P CA 0.251 63.360 63.100 0.016 0.000 0.763 60 P CB 1.392 33.097 31.700 0.008 0.000 0.810 61 Q N 1.322 121.127 119.800 0.007 0.000 2.392 61 Q HA 0.135 4.482 4.340 0.012 0.000 0.219 61 Q C 0.796 176.797 176.000 0.002 0.000 0.895 61 Q CA 0.658 56.464 55.803 0.005 0.000 0.929 61 Q CB 0.381 29.121 28.738 0.002 0.000 1.077 61 Q HN 0.517 nan 8.270 nan 0.000 0.532 62 V N -1.807 118.105 119.914 -0.004 0.000 2.914 62 V HA 0.510 4.637 4.120 0.012 0.000 0.314 62 V C -0.241 175.845 176.094 -0.013 0.000 1.084 62 V CA -1.075 61.221 62.300 -0.006 0.000 0.963 62 V CB 2.666 34.477 31.823 -0.020 0.000 1.025 62 V HN -0.151 nan 8.190 nan 0.000 0.432 63 E N 2.442 122.642 120.200 -0.000 0.000 2.070 63 E HA 0.305 4.662 4.350 0.012 0.000 0.282 63 E C 0.026 176.607 176.600 -0.031 0.000 1.104 63 E CA 0.147 56.545 56.400 -0.003 0.000 0.876 63 E CB 1.527 31.242 29.700 0.026 0.000 1.055 63 E HN 0.814 nan 8.360 nan 0.000 0.401 64 L N 2.352 123.532 121.223 -0.072 0.000 2.356 64 L HA 0.184 4.531 4.340 0.012 0.000 0.193 64 L C 1.057 177.859 176.870 -0.112 0.000 1.087 64 L CA 1.119 55.870 54.840 -0.148 0.000 0.817 64 L CB -0.094 41.834 42.059 -0.218 0.000 1.035 64 L HN 0.772 nan 8.230 nan 0.000 0.482 65 G N 0.259 109.010 108.800 -0.082 0.000 2.693 65 G HA2 -0.213 3.754 3.960 0.012 0.000 0.226 65 G HA3 -0.213 3.754 3.960 0.012 0.000 0.226 65 G C -2.603 172.249 174.900 -0.080 0.000 1.354 65 G CA -0.344 44.724 45.100 -0.054 0.000 0.873 65 G HN 0.231 nan 8.290 nan 0.000 0.562 66 P HA 0.474 nan 4.420 nan 0.000 0.271 66 P C 0.025 177.285 177.300 -0.066 0.000 1.216 66 P CA 0.641 63.712 63.100 -0.048 0.000 0.771 66 P CB 1.244 32.934 31.700 -0.017 0.000 0.864 67 V N -0.109 119.765 119.914 -0.067 0.000 3.188 67 V HA 0.792 4.919 4.120 0.012 0.000 0.305 67 V C -0.851 175.272 176.094 0.049 0.000 1.232 67 V CA -0.955 61.318 62.300 -0.044 0.000 1.043 67 V CB 2.151 33.842 31.823 -0.220 0.000 1.068 67 V HN 0.697 nan 8.190 nan 0.000 0.439 68 D N -1.086 119.381 120.400 0.112 0.000 2.946 68 D HA 0.327 4.974 4.640 0.012 0.000 0.337 68 D C 0.721 177.114 176.300 0.156 0.000 1.332 68 D CA 0.343 54.415 54.000 0.121 0.000 0.935 68 D CB 0.757 41.603 40.800 0.077 0.000 1.440 68 D HN 0.786 nan 8.370 nan 0.000 0.540 69 T N -2.763 111.865 114.554 0.124 0.000 3.163 69 T HA -0.005 4.352 4.350 0.012 0.000 0.260 69 T C 1.445 176.226 174.700 0.135 0.000 1.156 69 T CA 1.147 63.330 62.100 0.137 0.000 1.072 69 T CB -0.688 68.245 68.868 0.108 0.000 0.937 69 T HN 0.452 nan 8.240 nan 0.000 0.528 70 S N 0.558 116.328 115.700 0.116 0.000 2.496 70 S HA 0.053 4.531 4.470 0.012 0.000 0.224 70 S C 1.359 176.034 174.600 0.126 0.000 0.996 70 S CA -0.101 58.161 58.200 0.103 0.000 0.927 70 S CB -1.327 61.920 63.200 0.078 0.000 0.774 70 S HN 0.868 nan 8.310 nan 0.000 0.524 71 C N 1.188 120.582 119.300 0.157 0.000 2.396 71 C HA 0.896 5.363 4.460 0.012 0.000 0.359 71 C C 0.720 175.834 174.990 0.206 0.000 1.307 71 C CA -0.860 58.268 59.018 0.184 0.000 2.392 71 C CB 0.060 27.933 27.740 0.221 0.000 2.245 71 C HN 0.548 nan 8.230 nan 0.000 0.615 72 A N 1.805 124.758 122.820 0.221 0.000 2.310 72 A HA 0.652 4.979 4.320 0.012 0.000 0.300 72 A C -0.387 177.340 177.584 0.238 0.000 1.269 72 A CA -0.259 51.934 52.037 0.261 0.000 0.909 72 A CB -0.586 18.570 19.000 0.260 0.000 1.144 72 A HN 1.586 nan 8.150 nan 0.000 0.540 73 L N 1.456 122.766 121.223 0.145 0.000 2.469 73 L HA 0.961 5.309 4.340 0.012 0.000 0.256 73 L C -0.701 176.056 176.870 -0.188 0.000 1.006 73 L CA -0.856 53.939 54.840 -0.075 0.000 0.832 73 L CB 1.582 43.560 42.059 -0.134 0.000 1.421 73 L HN 0.751 nan 8.230 nan 0.000 0.410 74 I N -0.708 119.667 120.570 -0.325 0.000 2.994 74 I HA 0.800 4.977 4.170 0.012 0.000 0.306 74 I C -1.943 174.040 176.117 -0.223 0.000 1.195 74 I CA -1.114 59.987 61.300 -0.332 0.000 1.001 74 I CB 2.438 40.063 38.000 -0.626 0.000 1.244 74 I HN 0.720 nan 8.210 nan 0.000 0.437 75 L N 4.217 125.357 121.223 -0.139 0.000 2.356 75 L HA 0.693 5.041 4.340 0.012 0.000 0.277 75 L C -1.079 175.687 176.870 -0.174 0.000 0.996 75 L CA 0.104 54.834 54.840 -0.183 0.000 0.822 75 L CB 1.443 43.338 42.059 -0.273 0.000 1.256 75 L HN 0.873 nan 8.230 nan 0.000 0.413 76 C N 2.399 121.639 119.300 -0.100 0.000 2.435 76 C HA 0.498 4.965 4.460 0.012 0.000 0.333 76 C C -0.382 174.660 174.990 0.087 0.000 1.202 76 C CA -0.824 58.173 59.018 -0.034 0.000 1.830 76 C CB 1.504 29.219 27.740 -0.042 0.000 2.326 76 C HN 0.710 nan 8.230 nan 0.000 0.507 77 D N 1.619 122.085 120.400 0.110 0.000 2.359 77 D HA 0.265 4.913 4.640 0.012 0.000 0.230 77 D C 0.683 176.996 176.300 0.023 0.000 1.118 77 D CA -0.114 53.985 54.000 0.164 0.000 0.844 77 D CB 0.818 41.717 40.800 0.166 0.000 1.059 77 D HN 0.500 nan 8.370 nan 0.000 0.493 78 L N 2.884 124.087 121.223 -0.032 0.000 2.465 78 L HA -0.018 4.329 4.340 0.012 0.000 0.224 78 L C 1.568 178.403 176.870 -0.058 0.000 1.145 78 L CA 0.639 55.447 54.840 -0.052 0.000 0.834 78 L CB -0.014 42.003 42.059 -0.069 0.000 0.944 78 L HN 0.058 nan 8.230 nan 0.000 0.451 79 K N 0.029 120.383 120.400 -0.077 0.000 2.446 79 K HA 0.211 4.538 4.320 0.012 0.000 0.203 79 K C -0.126 176.450 176.600 -0.040 0.000 1.027 79 K CA 0.193 56.441 56.287 -0.065 0.000 1.166 79 K CB 0.232 32.676 32.500 -0.093 0.000 0.869 79 K HN 0.255 nan 8.250 nan 0.000 0.504 80 Q N 0.031 119.814 119.800 -0.029 0.000 2.413 80 Q HA 0.244 4.591 4.340 0.012 0.000 0.276 80 Q C -0.871 175.116 176.000 -0.022 0.000 1.099 80 Q CA -1.082 54.706 55.803 -0.025 0.000 0.814 80 Q CB 2.204 30.926 28.738 -0.027 0.000 1.379 80 Q HN -0.061 nan 8.270 nan 0.000 0.436 81 K N 1.526 121.913 120.400 -0.021 0.000 2.466 81 K HA -0.151 4.177 4.320 0.012 0.000 0.278 81 K C -0.429 176.165 176.600 -0.011 0.000 1.048 81 K CA 0.742 57.019 56.287 -0.016 0.000 1.088 81 K CB 0.041 32.532 32.500 -0.014 0.000 0.884 81 K HN 0.609 nan 8.250 nan 0.000 0.478 82 D N 2.920 123.315 120.400 -0.008 0.000 2.907 82 D HA -0.196 4.451 4.640 0.012 0.000 0.226 82 D C -0.684 175.615 176.300 -0.001 0.000 1.141 82 D CA 1.666 55.664 54.000 -0.002 0.000 0.779 82 D CB -1.613 39.190 40.800 0.005 0.000 1.095 82 D HN 0.921 nan 8.370 nan 0.000 0.430 83 T N -0.958 113.591 114.554 -0.008 0.000 3.361 83 T HA -0.197 4.160 4.350 0.012 0.000 0.417 83 T C -2.252 172.448 174.700 0.001 0.000 0.769 83 T CA 0.507 62.603 62.100 -0.007 0.000 2.085 83 T CB -0.283 68.576 68.868 -0.016 0.000 1.689 83 T HN 0.387 nan 8.240 nan 0.000 0.639 84 P HA 0.291 nan 4.420 nan 0.000 0.272 84 P C 0.483 177.793 177.300 0.018 0.000 1.223 84 P CA -0.454 62.655 63.100 0.015 0.000 0.784 84 P CB 0.615 32.315 31.700 -0.001 0.000 0.923 85 I N 2.332 122.920 120.570 0.031 0.000 2.471 85 I HA -0.023 4.154 4.170 0.012 0.000 0.286 85 I C 1.639 177.803 176.117 0.079 0.000 1.079 85 I CA -0.016 61.282 61.300 -0.002 0.000 1.398 85 I CB 0.947 38.932 38.000 -0.025 0.000 1.403 85 I HN 0.203 nan 8.210 nan 0.000 0.530 86 V N 3.993 123.916 119.914 0.015 0.000 3.605 86 V HA 0.272 4.399 4.120 0.012 0.000 0.284 86 V C -0.245 175.872 176.094 0.039 0.000 1.386 86 V CA -0.145 62.252 62.300 0.162 0.000 1.053 86 V CB -0.550 31.276 31.823 0.005 0.000 0.857 86 V HN 0.692 nan 8.190 nan 0.000 0.436 87 Y N 0.236 120.401 120.300 -0.226 0.000 2.480 87 Y HA 0.766 5.322 4.550 0.010 0.000 0.329 87 Y C -1.003 174.781 175.900 -0.193 0.000 1.127 87 Y CA -0.403 57.581 58.100 -0.193 0.000 1.037 87 Y CB 1.604 39.903 38.460 -0.268 0.000 1.320 87 Y HN 0.206 nan 8.280 nan 0.000 0.446 88 A N 3.918 126.090 122.820 -1.080 0.000 2.408 88 A HA 0.638 4.965 4.320 0.012 0.000 0.295 88 A C -0.737 176.337 177.584 -0.849 0.000 1.040 88 A CA -0.236 51.336 52.037 -0.774 0.000 0.707 88 A CB 0.881 19.683 19.000 -0.331 0.000 1.235 88 A HN 1.112 nan 8.150 nan 0.000 0.418 89 S N 1.648 117.077 115.700 -0.452 0.000 2.600 89 S HA 0.285 4.762 4.470 0.012 0.000 0.265 89 S C 0.705 175.321 174.600 0.026 0.000 1.325 89 S CA 0.372 58.505 58.200 -0.113 0.000 1.002 89 S CB 0.509 63.799 63.200 0.149 0.000 0.921 89 S HN 0.642 nan 8.310 nan 0.000 0.554 90 E N 1.767 122.007 120.200 0.066 0.000 2.085 90 E HA -0.059 4.298 4.350 0.012 0.000 0.194 90 E C 2.180 178.868 176.600 0.147 0.000 0.994 90 E CA 1.597 58.049 56.400 0.086 0.000 0.801 90 E CB -1.131 28.606 29.700 0.061 0.000 0.743 90 E HN 0.769 nan 8.360 nan 0.000 0.453 91 A N 0.499 123.416 122.820 0.162 0.000 1.933 91 A HA -0.154 4.173 4.320 0.012 0.000 0.218 91 A C 2.117 179.816 177.584 0.193 0.000 1.175 91 A CA 1.385 53.539 52.037 0.196 0.000 0.628 91 A CB -0.844 18.262 19.000 0.175 0.000 0.814 91 A HN 0.320 nan 8.150 nan 0.000 0.444 92 F N 0.673 120.660 119.950 0.062 0.000 2.113 92 F HA -0.122 4.412 4.527 0.011 0.000 0.297 92 F C 1.919 177.759 175.800 0.067 0.000 1.103 92 F CA 1.740 59.767 58.000 0.046 0.000 1.248 92 F CB -0.251 38.755 39.000 0.010 0.000 0.999 92 F HN 0.143 nan 8.300 nan 0.000 0.475 93 L N -0.890 120.461 121.223 0.214 0.000 2.012 93 L HA -0.261 4.086 4.340 0.012 0.000 0.210 93 L C 2.421 179.320 176.870 0.048 0.000 1.073 93 L CA 1.799 56.724 54.840 0.142 0.000 0.748 93 L CB -1.214 40.948 42.059 0.173 0.000 0.891 93 L HN 0.267 nan 8.230 nan 0.000 0.431 94 Y N 0.448 120.725 120.300 -0.039 0.000 2.200 94 Y HA -0.271 4.286 4.550 0.011 0.000 0.290 94 Y C 2.651 178.472 175.900 -0.131 0.000 1.137 94 Y CA 1.629 59.689 58.100 -0.067 0.000 1.163 94 Y CB -0.203 38.233 38.460 -0.040 0.000 0.988 94 Y HN 0.062 nan 8.280 nan 0.000 0.518 95 M N -0.403 118.980 119.600 -0.361 0.000 2.117 95 M HA -0.170 4.317 4.480 0.012 0.000 0.262 95 M C 1.927 177.895 176.300 -0.553 0.000 1.065 95 M CA 2.528 57.518 55.300 -0.517 0.000 1.114 95 M CB -0.370 32.023 32.600 -0.345 0.000 1.361 95 M HN 0.455 nan 8.290 nan 0.000 0.408 96 T N -3.417 110.859 114.554 -0.463 0.000 3.043 96 T HA 0.267 4.624 4.350 0.012 0.000 0.263 96 T C 1.520 176.117 174.700 -0.172 0.000 1.094 96 T CA 0.891 62.821 62.100 -0.284 0.000 1.127 96 T CB -0.097 68.615 68.868 -0.260 0.000 0.905 96 T HN 0.695 nan 8.240 nan 0.000 0.490 97 G N 0.258 108.929 108.800 -0.216 0.000 2.176 97 G HA2 -0.229 3.738 3.960 0.012 0.000 0.253 97 G HA3 -0.229 3.738 3.960 0.012 0.000 0.253 97 G C -0.125 174.651 174.900 -0.208 0.000 0.979 97 G CA 0.116 45.078 45.100 -0.231 0.000 0.641 97 G HN 0.640 nan 8.290 nan 0.000 0.530 98 Y N 1.752 122.051 120.300 -0.002 0.000 2.352 98 Y HA 0.574 5.130 4.550 0.011 0.000 0.326 98 Y C 1.181 177.113 175.900 0.054 0.000 1.166 98 Y CA -0.071 58.060 58.100 0.053 0.000 1.182 98 Y CB 1.520 40.064 38.460 0.140 0.000 1.216 98 Y HN 0.348 nan 8.280 nan 0.000 0.474 99 S N 0.542 116.362 115.700 0.200 0.000 2.669 99 S HA 0.128 4.606 4.470 0.012 0.000 0.270 99 S C 0.918 175.585 174.600 0.112 0.000 1.225 99 S CA -0.702 57.570 58.200 0.120 0.000 0.991 99 S CB 0.922 64.164 63.200 0.070 0.000 0.987 99 S HN 0.762 nan 8.310 nan 0.000 0.552 100 N N 1.174 119.911 118.700 0.061 0.000 2.094 100 N HA -0.104 4.643 4.740 0.012 0.000 0.191 100 N C 1.810 177.318 175.510 -0.003 0.000 1.023 100 N CA 1.741 54.802 53.050 0.018 0.000 0.857 100 N CB -1.059 37.413 38.487 -0.025 0.000 1.013 100 N HN 0.826 nan 8.380 nan 0.000 0.426 101 A N 0.311 123.132 122.820 0.002 0.000 2.121 101 A HA -0.055 4.273 4.320 0.012 0.000 0.218 101 A C 1.655 179.232 177.584 -0.011 0.000 1.154 101 A CA 1.062 53.094 52.037 -0.008 0.000 0.679 101 A CB -0.201 18.799 19.000 -0.001 0.000 0.795 101 A HN 0.430 nan 8.150 nan 0.000 0.458 102 E N -1.024 119.179 120.200 0.004 0.000 2.474 102 E HA 0.143 4.500 4.350 0.012 0.000 0.195 102 E C 0.955 177.429 176.600 -0.209 0.000 1.039 102 E CA 0.217 56.586 56.400 -0.051 0.000 0.881 102 E CB 0.511 30.267 29.700 0.093 0.000 0.970 102 E HN 0.418 nan 8.360 nan 0.000 0.486 103 V N 0.542 120.406 119.914 -0.083 0.000 2.996 103 V HA 0.066 4.193 4.120 0.012 0.000 0.235 103 V C 0.870 176.958 176.094 -0.011 0.000 1.205 103 V CA 0.036 62.307 62.300 -0.048 0.000 1.225 103 V CB 0.252 32.189 31.823 0.190 0.000 0.995 103 V HN 0.151 nan 8.190 nan 0.000 0.484 104 L N 1.715 122.941 121.223 0.006 0.000 2.525 104 L HA 0.356 4.703 4.340 0.012 0.000 0.278 104 L C 1.496 178.456 176.870 0.150 0.000 1.218 104 L CA 1.360 56.245 54.840 0.074 0.000 0.878 104 L CB -0.225 41.816 42.059 -0.031 0.000 1.127 104 L HN 0.545 nan 8.230 nan 0.000 0.492 105 G N 2.177 111.113 108.800 0.227 0.000 2.179 105 G HA2 -0.242 3.725 3.960 0.012 0.000 0.260 105 G HA3 -0.242 3.725 3.960 0.012 0.000 0.260 105 G C 0.370 175.302 174.900 0.053 0.000 0.977 105 G CA -0.164 45.021 45.100 0.143 0.000 0.641 105 G HN 0.577 nan 8.290 nan 0.000 0.533 106 R N 0.003 120.527 120.500 0.040 0.000 2.778 106 R HA 0.385 4.732 4.340 0.012 0.000 0.277 106 R C -0.257 176.104 176.300 0.101 0.000 0.977 106 R CA -0.896 55.222 56.100 0.031 0.000 0.950 106 R CB 0.886 31.140 30.300 -0.077 0.000 1.165 106 R HN 0.195 nan 8.270 nan 0.000 0.474 107 N N 0.693 119.461 118.700 0.115 0.000 2.530 107 N HA -0.045 4.702 4.740 0.012 0.000 0.273 107 N C 0.695 176.335 175.510 0.217 0.000 1.173 107 N CA 0.079 53.197 53.050 0.113 0.000 0.967 107 N CB 1.180 39.712 38.487 0.074 0.000 1.109 107 N HN 0.553 nan 8.380 nan 0.000 0.453 108 C N 3.813 123.180 119.300 0.112 0.000 2.466 108 C HA -0.012 4.455 4.460 0.012 0.000 0.283 108 C C 2.407 177.311 174.990 -0.144 0.000 1.472 108 C CA 0.162 59.188 59.018 0.013 0.000 1.765 108 C CB -1.506 26.198 27.740 -0.058 0.000 1.724 108 C HN 0.825 nan 8.230 nan 0.000 0.560 109 R N 0.716 121.211 120.500 -0.008 0.000 2.303 109 R HA -0.163 4.185 4.340 0.012 0.000 0.225 109 R C 1.805 178.097 176.300 -0.013 0.000 1.114 109 R CA 2.054 58.142 56.100 -0.021 0.000 1.007 109 R CB -1.124 29.193 30.300 0.029 0.000 0.861 109 R HN 0.626 nan 8.270 nan 0.000 0.471 110 F N 0.420 120.378 119.950 0.013 0.000 2.333 110 F HA 0.056 4.591 4.527 0.014 0.000 0.300 110 F C 1.413 177.243 175.800 0.049 0.000 1.083 110 F CA 0.559 58.562 58.000 0.005 0.000 1.395 110 F CB -0.314 38.645 39.000 -0.067 0.000 1.056 110 F HN -0.085 nan 8.300 nan 0.000 0.529 111 L N 0.265 121.088 121.223 -0.666 0.000 2.551 111 L HA -0.066 4.281 4.340 0.012 0.000 0.228 111 L C 1.998 178.875 176.870 0.013 0.000 1.153 111 L CA 0.703 55.337 54.840 -0.343 0.000 0.851 111 L CB -0.726 41.085 42.059 -0.414 0.000 0.959 111 L HN 0.300 nan 8.230 nan 0.000 0.451 112 Q N -1.130 118.698 119.800 0.046 0.000 2.482 112 Q HA 0.030 4.377 4.340 0.012 0.000 0.209 112 Q C 0.575 176.804 176.000 0.381 0.000 0.961 112 Q CA 0.116 56.020 55.803 0.169 0.000 0.945 112 Q CB 0.432 29.218 28.738 0.080 0.000 1.012 112 Q HN 0.206 nan 8.270 nan 0.000 0.515 113 S N -0.209 115.690 115.700 0.332 0.000 2.536 113 S HA 0.312 4.789 4.470 0.012 0.000 0.287 113 S C -2.211 172.392 174.600 0.004 0.000 1.101 113 S CA -1.940 56.358 58.200 0.163 0.000 0.950 113 S CB 1.309 64.583 63.200 0.123 0.000 1.056 113 S HN -0.123 nan 8.310 nan 0.000 0.481 114 P HA -0.025 nan 4.420 nan 0.000 0.228 114 P C 0.010 177.287 177.300 -0.038 0.000 1.151 114 P CA 0.975 63.835 63.100 -0.400 0.000 0.770 114 P CB -0.250 30.996 31.700 -0.758 0.000 0.786 115 D N -2.410 118.003 120.400 0.022 0.000 2.402 115 D HA 0.238 4.885 4.640 0.012 0.000 0.216 115 D C 1.260 177.665 176.300 0.175 0.000 1.128 115 D CA -0.186 53.866 54.000 0.086 0.000 0.833 115 D CB -0.867 39.961 40.800 0.046 0.000 0.971 115 D HN 0.073 nan 8.370 nan 0.000 0.503 116 G N 0.651 109.614 108.800 0.272 0.000 2.258 116 G HA2 -0.333 3.634 3.960 0.012 0.000 0.274 116 G HA3 -0.333 3.634 3.960 0.012 0.000 0.274 116 G C -0.025 175.008 174.900 0.221 0.000 1.021 116 G CA 0.513 45.826 45.100 0.355 0.000 0.798 116 G HN 0.407 nan 8.290 nan 0.000 0.507 117 M N 0.010 119.709 119.600 0.165 0.000 2.067 117 M HA 0.471 4.958 4.480 0.012 0.000 0.286 117 M C -0.765 175.595 176.300 0.099 0.000 0.922 117 M CA -0.467 54.899 55.300 0.111 0.000 0.937 117 M CB 2.540 35.182 32.600 0.071 0.000 1.550 117 M HN -0.074 nan 8.290 nan 0.000 0.433 118 V N 4.907 124.885 119.914 0.106 0.000 2.482 118 V HA 0.412 4.539 4.120 0.012 0.000 0.295 118 V C -0.361 175.769 176.094 0.060 0.000 1.026 118 V CA -1.066 61.281 62.300 0.079 0.000 0.856 118 V CB 1.803 33.681 31.823 0.092 0.000 1.001 118 V HN 0.670 nan 8.190 nan 0.000 0.424 119 K N 4.110 124.532 120.400 0.037 0.000 2.218 119 K HA 0.508 4.835 4.320 0.012 0.000 0.276 119 K C -2.948 173.665 176.600 0.022 0.000 1.022 119 K CA -2.183 54.120 56.287 0.027 0.000 0.946 119 K CB 0.615 33.125 32.500 0.016 0.000 1.000 119 K HN 0.230 nan 8.250 nan 0.000 0.468 120 P HA -0.014 nan 4.420 nan 0.000 0.265 120 P C -0.574 176.730 177.300 0.007 0.000 1.193 120 P CA 0.274 63.383 63.100 0.014 0.000 0.765 120 P CB 0.236 31.943 31.700 0.012 0.000 0.823 121 K N -0.916 119.486 120.400 0.004 0.000 3.547 121 K HA -0.158 4.169 4.320 0.012 0.000 0.309 121 K C 0.324 176.923 176.600 -0.003 0.000 1.324 121 K CA 1.148 57.435 56.287 -0.000 0.000 0.988 121 K CB -2.396 30.103 32.500 -0.001 0.000 1.261 121 K HN 0.645 nan 8.250 nan 0.000 0.444 122 S N 0.150 115.849 115.700 -0.001 0.000 2.592 122 S HA 0.302 4.779 4.470 0.012 0.000 0.271 122 S C 0.329 174.922 174.600 -0.012 0.000 1.326 122 S CA -0.520 57.676 58.200 -0.007 0.000 1.024 122 S CB 1.389 64.587 63.200 -0.005 0.000 0.921 122 S HN 0.128 nan 8.310 nan 0.000 0.527 123 T N 3.412 117.953 114.554 -0.022 0.000 2.739 123 T HA 0.312 4.669 4.350 0.012 0.000 0.298 123 T C 0.162 174.835 174.700 -0.045 0.000 0.929 123 T CA -0.415 61.668 62.100 -0.028 0.000 1.014 123 T CB -0.125 68.725 68.868 -0.031 0.000 0.914 123 T HN 0.487 nan 8.240 nan 0.000 0.509 124 R N 2.715 123.194 120.500 -0.035 0.000 2.679 124 R HA 0.104 4.451 4.340 0.012 0.000 0.268 124 R C 1.757 177.993 176.300 -0.107 0.000 1.044 124 R CA 0.000 56.071 56.100 -0.049 0.000 1.105 124 R CB 0.386 30.689 30.300 0.005 0.000 0.989 124 R HN 0.596 nan 8.270 nan 0.000 0.447 125 K N 1.399 121.651 120.400 -0.246 0.000 2.361 125 K HA 0.026 4.353 4.320 0.012 0.000 0.194 125 K C 0.098 176.466 176.600 -0.386 0.000 1.032 125 K CA 0.819 56.876 56.287 -0.383 0.000 1.048 125 K CB 0.560 32.711 32.500 -0.581 0.000 0.842 125 K HN 0.477 nan 8.250 nan 0.000 0.526 126 Y N 0.908 121.258 120.300 0.082 0.000 2.453 126 Y HA 0.278 4.834 4.550 0.011 0.000 0.247 126 Y C 0.403 176.365 175.900 0.103 0.000 1.124 126 Y CA -0.836 57.348 58.100 0.140 0.000 1.243 126 Y CB 1.042 39.689 38.460 0.311 0.000 1.213 126 Y HN -0.257 nan 8.280 nan 0.000 0.523 127 V N 0.937 120.950 119.914 0.166 0.000 2.604 127 V HA 0.164 4.291 4.120 0.012 0.000 0.305 127 V C -0.226 175.891 176.094 0.038 0.000 1.043 127 V CA -1.565 60.785 62.300 0.084 0.000 0.888 127 V CB 2.055 33.917 31.823 0.066 0.000 0.995 127 V HN 0.059 nan 8.190 nan 0.000 0.429 128 D N 2.682 123.094 120.400 0.021 0.000 2.487 128 D HA 0.003 4.651 4.640 0.012 0.000 0.243 128 D C 1.128 177.431 176.300 0.004 0.000 1.154 128 D CA 0.430 54.436 54.000 0.010 0.000 0.876 128 D CB 1.461 42.264 40.800 0.005 0.000 1.161 128 D HN 0.537 nan 8.370 nan 0.000 0.478 129 S N 3.562 119.263 115.700 0.001 0.000 2.382 129 S HA -0.205 4.272 4.470 0.012 0.000 0.228 129 S C 1.637 176.235 174.600 -0.003 0.000 1.027 129 S CA 1.057 59.256 58.200 -0.002 0.000 0.991 129 S CB -0.177 63.020 63.200 -0.005 0.000 0.823 129 S HN 0.645 nan 8.310 nan 0.000 0.469 130 N N 1.066 119.765 118.700 -0.002 0.000 2.120 130 N HA -0.100 4.647 4.740 0.012 0.000 0.188 130 N C 1.589 177.097 175.510 -0.003 0.000 1.024 130 N CA 1.959 55.008 53.050 -0.002 0.000 0.852 130 N CB -0.446 38.041 38.487 -0.000 0.000 1.003 130 N HN 0.260 nan 8.380 nan 0.000 0.424 131 T N 0.536 115.088 114.554 -0.002 0.000 2.746 131 T HA -0.021 4.336 4.350 0.012 0.000 0.267 131 T C 1.894 176.589 174.700 -0.008 0.000 1.039 131 T CA 1.118 63.216 62.100 -0.004 0.000 1.142 131 T CB -0.217 68.648 68.868 -0.005 0.000 0.866 131 T HN 0.227 nan 8.240 nan 0.000 0.444 132 I N 1.592 122.157 120.570 -0.008 0.000 2.226 132 I HA -0.178 3.999 4.170 0.012 0.000 0.245 132 I C 2.593 178.703 176.117 -0.011 0.000 1.100 132 I CA 1.164 62.458 61.300 -0.010 0.000 1.374 132 I CB -0.426 37.570 38.000 -0.006 0.000 1.057 132 I HN 0.223 nan 8.210 nan 0.000 0.413 133 N N 0.692 119.387 118.700 -0.009 0.000 2.166 133 N HA -0.158 4.589 4.740 0.012 0.000 0.186 133 N C 1.710 177.214 175.510 -0.011 0.000 1.019 133 N CA 1.880 54.924 53.050 -0.009 0.000 0.856 133 N CB -0.132 38.350 38.487 -0.007 0.000 0.993 133 N HN 0.164 nan 8.380 nan 0.000 0.426 134 T N 0.524 115.073 114.554 -0.010 0.000 2.746 134 T HA -0.097 4.260 4.350 0.012 0.000 0.267 134 T C 1.905 176.596 174.700 -0.016 0.000 1.039 134 T CA 1.335 63.428 62.100 -0.011 0.000 1.142 134 T CB -0.174 68.690 68.868 -0.007 0.000 0.866 134 T HN 0.273 nan 8.240 nan 0.000 0.444 135 M N 0.401 119.990 119.600 -0.018 0.000 2.117 135 M HA -0.077 4.410 4.480 0.012 0.000 0.262 135 M C 2.581 178.865 176.300 -0.027 0.000 1.065 135 M CA 1.492 56.777 55.300 -0.025 0.000 1.114 135 M CB -0.399 32.185 32.600 -0.026 0.000 1.361 135 M HN 0.106 nan 8.290 nan 0.000 0.408 136 R N 0.953 121.440 120.500 -0.022 0.000 2.073 136 R HA -0.146 4.201 4.340 0.012 0.000 0.234 136 R C 2.001 178.287 176.300 -0.024 0.000 1.134 136 R CA 1.600 57.687 56.100 -0.022 0.000 0.952 136 R CB 0.000 30.291 30.300 -0.016 0.000 0.850 136 R HN 0.301 nan 8.270 nan 0.000 0.433 137 K N -0.317 120.070 120.400 -0.022 0.000 2.148 137 K HA -0.041 4.286 4.320 0.012 0.000 0.204 137 K C 2.050 178.633 176.600 -0.030 0.000 1.050 137 K CA 1.075 57.348 56.287 -0.022 0.000 0.942 137 K CB -0.028 32.462 32.500 -0.017 0.000 0.724 137 K HN 0.214 nan 8.250 nan 0.000 0.446 138 A N 1.620 124.420 122.820 -0.033 0.000 1.898 138 A HA -0.126 4.201 4.320 0.012 0.000 0.216 138 A C 2.107 179.654 177.584 -0.061 0.000 1.181 138 A CA 1.187 53.197 52.037 -0.044 0.000 0.620 138 A CB -0.510 18.465 19.000 -0.042 0.000 0.819 138 A HN 0.145 nan 8.150 nan 0.000 0.442 139 I N -0.115 120.420 120.570 -0.058 0.000 2.202 139 I HA -0.216 3.961 4.170 0.012 0.000 0.242 139 I C 1.632 177.710 176.117 -0.066 0.000 1.091 139 I CA 1.419 62.678 61.300 -0.069 0.000 1.368 139 I CB -0.501 37.466 38.000 -0.055 0.000 1.058 139 I HN 0.201 nan 8.210 nan 0.000 0.410 140 D N 0.840 121.212 120.400 -0.047 0.000 2.263 140 D HA -0.133 4.514 4.640 0.012 0.000 0.208 140 D C 2.005 178.281 176.300 -0.039 0.000 0.971 140 D CA 1.096 55.073 54.000 -0.038 0.000 0.867 140 D CB -0.118 40.666 40.800 -0.027 0.000 0.929 140 D HN 0.337 nan 8.370 nan 0.000 0.492 141 R N -0.161 120.310 120.500 -0.048 0.000 2.362 141 R HA 0.141 4.488 4.340 0.012 0.000 0.227 141 R C -0.037 176.219 176.300 -0.073 0.000 0.905 141 R CA -0.202 55.871 56.100 -0.044 0.000 1.067 141 R CB 0.333 30.613 30.300 -0.033 0.000 1.078 141 R HN -0.089 nan 8.270 nan 0.000 0.516 142 N N 0.393 119.018 118.700 -0.126 0.000 2.740 142 N HA -0.167 4.580 4.740 0.012 0.000 0.248 142 N C -1.105 174.262 175.510 -0.238 0.000 1.062 142 N CA 1.168 54.064 53.050 -0.258 0.000 0.704 142 N CB -1.010 37.288 38.487 -0.314 0.000 0.968 142 N HN 0.356 nan 8.380 nan 0.000 0.547 143 A N 0.051 122.785 122.820 -0.143 0.000 2.324 143 A HA 0.529 4.856 4.320 0.012 0.000 0.330 143 A C 0.377 177.907 177.584 -0.090 0.000 1.165 143 A CA -0.619 51.360 52.037 -0.097 0.000 0.813 143 A CB 1.111 20.078 19.000 -0.054 0.000 1.197 143 A HN 0.226 nan 8.150 nan 0.000 0.484 144 E N 0.143 120.303 120.200 -0.067 0.000 2.398 144 E HA 0.365 4.722 4.350 0.012 0.000 0.263 144 E C -0.675 175.904 176.600 -0.036 0.000 1.046 144 E CA 0.002 56.374 56.400 -0.047 0.000 0.908 144 E CB 1.354 31.039 29.700 -0.026 0.000 0.963 144 E HN 0.415 nan 8.360 nan 0.000 0.431 145 V N 1.816 121.710 119.914 -0.033 0.000 3.120 145 V HA 0.319 4.446 4.120 0.012 0.000 0.303 145 V C -1.803 174.267 176.094 -0.040 0.000 1.238 145 V CA -0.488 61.794 62.300 -0.030 0.000 1.008 145 V CB 2.267 34.071 31.823 -0.031 0.000 1.064 145 V HN 0.778 nan 8.190 nan 0.000 0.434 146 Q N 3.246 123.023 119.800 -0.037 0.000 2.271 146 Q HA 0.761 5.108 4.340 0.012 0.000 0.268 146 Q C -1.794 174.199 176.000 -0.011 0.000 1.021 146 Q CA -0.462 55.295 55.803 -0.076 0.000 0.802 146 Q CB 2.237 30.919 28.738 -0.095 0.000 1.282 146 Q HN 1.183 nan 8.270 nan 0.000 0.431 147 V N -0.324 119.583 119.914 -0.011 0.000 3.202 147 V HA 0.673 4.801 4.120 0.012 0.000 0.306 147 V C -1.327 174.850 176.094 0.138 0.000 1.283 147 V CA -0.973 61.367 62.300 0.066 0.000 1.065 147 V CB 2.322 34.160 31.823 0.024 0.000 1.079 147 V HN 0.813 nan 8.190 nan 0.000 0.448 148 E N 0.411 120.695 120.200 0.140 0.000 2.165 148 E HA 0.707 5.064 4.350 0.012 0.000 0.266 148 E C -1.483 175.132 176.600 0.025 0.000 0.889 148 E CA -0.587 55.896 56.400 0.138 0.000 0.756 148 E CB 2.493 32.259 29.700 0.111 0.000 1.131 148 E HN 0.659 nan 8.360 nan 0.000 0.411 149 V N 3.539 123.434 119.914 -0.031 0.000 2.789 149 V HA 0.298 4.425 4.120 0.012 0.000 0.311 149 V C -0.755 175.206 176.094 -0.222 0.000 1.073 149 V CA -0.773 61.469 62.300 -0.097 0.000 0.921 149 V CB 2.214 33.985 31.823 -0.087 0.000 1.009 149 V HN 0.444 nan 8.190 nan 0.000 0.426 150 V N 7.033 126.805 119.914 -0.236 0.000 2.508 150 V HA 0.342 4.470 4.120 0.012 0.000 0.281 150 V C 0.390 176.141 176.094 -0.572 0.000 1.041 150 V CA 0.299 62.349 62.300 -0.416 0.000 1.016 150 V CB 0.453 32.098 31.823 -0.296 0.000 0.984 150 V HN 0.988 nan 8.190 nan 0.000 0.478 151 N N 3.018 121.127 118.700 -0.985 0.000 2.629 151 N HA 0.716 5.463 4.740 0.012 0.000 0.279 151 N C -1.667 173.171 175.510 -1.120 0.000 1.344 151 N CA -0.694 51.807 53.050 -0.915 0.000 0.789 151 N CB 2.273 40.182 38.487 -0.962 0.000 1.508 151 N HN 0.427 nan 8.380 nan 0.000 0.516 152 F N 0.772 120.672 119.950 -0.084 0.000 2.556 152 F HA 0.434 4.967 4.527 0.011 0.000 0.314 152 F C 0.262 176.276 175.800 0.358 0.000 1.106 152 F CA -0.839 57.255 58.000 0.158 0.000 0.911 152 F CB 1.606 40.657 39.000 0.085 0.000 1.190 152 F HN 0.078 nan 8.300 nan 0.000 0.448 153 K N 1.285 121.974 120.400 0.481 0.000 2.118 153 K HA 0.190 4.517 4.320 0.012 0.000 0.240 153 K C 1.096 177.756 176.600 0.101 0.000 1.035 153 K CA -0.734 55.689 56.287 0.227 0.000 0.899 153 K CB 0.868 33.357 32.500 -0.018 0.000 1.085 153 K HN 0.613 nan 8.250 nan 0.000 0.498 154 K N 1.469 121.680 120.400 -0.314 0.000 2.103 154 K HA -0.206 4.121 4.320 0.012 0.000 0.207 154 K C 1.300 177.771 176.600 -0.215 0.000 1.048 154 K CA 2.109 58.017 56.287 -0.632 0.000 0.930 154 K CB -0.147 31.747 32.500 -1.009 0.000 0.716 154 K HN 0.673 nan 8.250 nan 0.000 0.444 155 N N -1.606 117.010 118.700 -0.140 0.000 2.461 155 N HA 0.015 4.762 4.740 0.012 0.000 0.188 155 N C 0.875 176.379 175.510 -0.010 0.000 1.134 155 N CA 0.452 53.460 53.050 -0.071 0.000 0.878 155 N CB 0.519 38.962 38.487 -0.073 0.000 0.972 155 N HN 0.282 nan 8.380 nan 0.000 0.456 156 G N 0.705 109.533 108.800 0.047 0.000 2.195 156 G HA2 -0.357 3.610 3.960 0.012 0.000 0.246 156 G HA3 -0.357 3.610 3.960 0.012 0.000 0.246 156 G C -0.149 174.873 174.900 0.202 0.000 0.984 156 G CA 0.114 45.269 45.100 0.091 0.000 0.633 156 G HN 0.616 nan 8.290 nan 0.000 0.525 157 Q N 0.986 120.885 119.800 0.165 0.000 2.274 157 Q HA 0.278 4.625 4.340 0.012 0.000 0.280 157 Q C 0.679 176.853 176.000 0.289 0.000 1.047 157 Q CA -0.297 55.609 55.803 0.170 0.000 0.907 157 Q CB 0.345 29.122 28.738 0.065 0.000 1.171 157 Q HN 0.510 nan 8.270 nan 0.000 0.381 158 R N 4.381 125.010 120.500 0.214 0.000 2.389 158 R HA 0.298 4.645 4.340 0.012 0.000 0.295 158 R C -1.155 175.142 176.300 -0.005 0.000 1.075 158 R CA -0.046 56.017 56.100 -0.062 0.000 1.005 158 R CB 0.263 30.542 30.300 -0.035 0.000 0.987 158 R HN 0.560 nan 8.270 nan 0.000 0.452 159 F N 0.998 120.754 119.950 -0.323 0.000 2.645 159 F HA 0.485 5.019 4.527 0.011 0.000 0.310 159 F C -1.659 174.019 175.800 -0.203 0.000 1.102 159 F CA -1.296 56.584 58.000 -0.200 0.000 0.952 159 F CB 0.904 39.819 39.000 -0.141 0.000 1.326 159 F HN 0.033 nan 8.300 nan 0.000 0.456 160 V N 2.708 122.570 119.914 -0.087 0.000 2.383 160 V HA 0.312 4.439 4.120 0.012 0.000 0.275 160 V C -0.520 175.572 176.094 -0.003 0.000 1.036 160 V CA -0.566 61.644 62.300 -0.151 0.000 0.889 160 V CB 1.024 32.816 31.823 -0.050 0.000 0.985 160 V HN 0.754 nan 8.190 nan 0.000 0.459 161 N N 4.295 122.918 118.700 -0.128 0.000 2.439 161 N HA 0.212 4.959 4.740 0.012 0.000 0.249 161 N C -0.892 174.720 175.510 0.170 0.000 1.003 161 N CA -0.441 52.655 53.050 0.076 0.000 0.942 161 N CB 0.865 39.317 38.487 -0.059 0.000 1.115 161 N HN 0.647 nan 8.380 nan 0.000 0.505 162 F N 5.418 125.407 119.950 0.064 0.000 2.423 162 F HA 0.288 4.823 4.527 0.012 0.000 0.356 162 F C -0.599 175.248 175.800 0.079 0.000 1.170 162 F CA -1.059 56.971 58.000 0.051 0.000 1.163 162 F CB 0.376 39.408 39.000 0.053 0.000 1.318 162 F HN 0.351 nan 8.300 nan 0.000 0.569 163 L N 6.433 127.602 121.223 -0.090 0.000 2.322 163 L HA 0.570 4.918 4.340 0.012 0.000 0.281 163 L C -0.869 175.880 176.870 -0.201 0.000 1.014 163 L CA 0.123 54.894 54.840 -0.116 0.000 0.815 163 L CB 1.932 43.979 42.059 -0.020 0.000 1.247 163 L HN 0.423 nan 8.230 nan 0.000 0.421 164 T N 6.230 120.714 114.554 -0.116 0.000 2.848 164 T HA 0.654 5.011 4.350 0.012 0.000 0.285 164 T C -0.520 174.235 174.700 0.091 0.000 0.995 164 T CA -0.396 61.672 62.100 -0.054 0.000 0.970 164 T CB 1.291 70.111 68.868 -0.081 0.000 0.976 164 T HN 0.574 nan 8.240 nan 0.000 0.441 165 M N 3.760 123.384 119.600 0.040 0.000 2.326 165 M HA 0.599 5.086 4.480 0.012 0.000 0.306 165 M C -1.172 175.145 176.300 0.029 0.000 1.054 165 M CA -0.650 54.665 55.300 0.025 0.000 0.922 165 M CB 2.150 34.728 32.600 -0.036 0.000 1.632 165 M HN 0.397 nan 8.290 nan 0.000 0.436 166 I N 4.207 124.808 120.570 0.052 0.000 2.533 166 I HA 0.468 4.645 4.170 0.012 0.000 0.290 166 I C -2.293 173.800 176.117 -0.040 0.000 1.056 166 I CA -2.027 59.290 61.300 0.028 0.000 1.057 166 I CB 2.678 40.756 38.000 0.129 0.000 1.240 166 I HN 0.390 nan 8.210 nan 0.000 0.423 167 P HA 0.170 nan 4.420 nan 0.000 0.275 167 P C -0.900 176.373 177.300 -0.045 0.000 1.227 167 P CA -0.125 62.813 63.100 -0.270 0.000 0.781 167 P CB 1.589 32.810 31.700 -0.799 0.000 0.906 168 V N 4.498 124.439 119.914 0.044 0.000 2.656 168 V HA 0.383 4.510 4.120 0.012 0.000 0.307 168 V C 0.630 176.801 176.094 0.130 0.000 1.051 168 V CA -0.838 61.502 62.300 0.066 0.000 0.893 168 V CB 1.974 33.679 31.823 -0.197 0.000 0.999 168 V HN 0.475 nan 8.190 nan 0.000 0.426 169 R N 2.406 122.958 120.500 0.086 0.000 2.404 169 R HA 0.460 4.807 4.340 0.012 0.000 0.291 169 R C -0.534 175.781 176.300 0.025 0.000 1.025 169 R CA -0.684 55.419 56.100 0.005 0.000 0.991 169 R CB 1.053 31.302 30.300 -0.086 0.000 1.053 169 R HN 0.896 nan 8.270 nan 0.000 0.479 170 D N 0.747 121.172 120.400 0.042 0.000 2.507 170 D HA -0.041 4.606 4.640 0.012 0.000 0.280 170 D C 0.732 177.133 176.300 0.167 0.000 1.219 170 D CA -0.565 53.559 54.000 0.207 0.000 1.085 170 D CB 0.204 41.106 40.800 0.170 0.000 1.134 170 D HN 0.374 nan 8.370 nan 0.000 0.583 171 E N -1.261 119.044 120.200 0.176 0.000 2.401 171 E HA -0.134 4.223 4.350 0.012 0.000 0.199 171 E C 1.646 178.277 176.600 0.052 0.000 1.023 171 E CA 1.549 58.013 56.400 0.106 0.000 0.859 171 E CB -0.643 29.110 29.700 0.089 0.000 0.780 171 E HN 0.571 nan 8.360 nan 0.000 0.523 172 T N -4.393 110.180 114.554 0.032 0.000 3.067 172 T HA 0.169 4.526 4.350 0.012 0.000 0.261 172 T C 1.667 176.354 174.700 -0.022 0.000 1.110 172 T CA 0.805 62.904 62.100 -0.000 0.000 1.113 172 T CB 0.056 68.915 68.868 -0.015 0.000 0.917 172 T HN 0.277 nan 8.240 nan 0.000 0.499 173 G N 0.686 109.470 108.800 -0.027 0.000 2.194 173 G HA2 -0.195 3.773 3.960 0.012 0.000 0.236 173 G HA3 -0.195 3.773 3.960 0.012 0.000 0.236 173 G C -0.182 174.633 174.900 -0.141 0.000 0.987 173 G CA 0.068 45.129 45.100 -0.065 0.000 0.635 173 G HN 0.654 nan 8.290 nan 0.000 0.520 174 E N -0.468 119.654 120.200 -0.130 0.000 2.227 174 E HA 0.547 4.904 4.350 0.012 0.000 0.268 174 E C -0.540 175.966 176.600 -0.156 0.000 0.990 174 E CA -1.126 55.165 56.400 -0.182 0.000 0.856 174 E CB 0.943 30.583 29.700 -0.101 0.000 1.159 174 E HN 0.170 nan 8.360 nan 0.000 0.401 175 Y N 1.261 121.519 120.300 -0.071 0.000 2.620 175 Y HA -0.015 4.542 4.550 0.011 0.000 0.330 175 Y C 1.342 177.146 175.900 -0.161 0.000 1.186 175 Y CA 0.547 58.587 58.100 -0.099 0.000 1.467 175 Y CB 0.299 38.715 38.460 -0.073 0.000 1.262 175 Y HN 0.524 nan 8.280 nan 0.000 0.550 176 R N 1.151 121.607 120.500 -0.073 0.000 2.663 176 R HA 0.245 4.592 4.340 0.012 0.000 0.199 176 R C -1.258 174.750 176.300 -0.488 0.000 0.870 176 R CA 0.298 56.176 56.100 -0.370 0.000 1.040 176 R CB 0.133 30.048 30.300 -0.640 0.000 1.524 176 R HN 0.585 nan 8.270 nan 0.000 0.643 177 Y N -0.958 119.302 120.300 -0.067 0.000 2.621 177 Y HA 0.677 5.233 4.550 0.010 0.000 0.334 177 Y C -0.332 175.483 175.900 -0.142 0.000 1.074 177 Y CA -1.177 56.851 58.100 -0.120 0.000 1.149 177 Y CB 2.149 40.492 38.460 -0.194 0.000 1.302 177 Y HN -0.101 nan 8.280 nan 0.000 0.501 178 S N 1.719 117.445 115.700 0.043 0.000 2.594 178 S HA 0.542 5.019 4.470 0.012 0.000 0.296 178 S C -1.255 173.288 174.600 -0.094 0.000 1.124 178 S CA -0.717 57.451 58.200 -0.053 0.000 1.011 178 S CB 0.637 63.794 63.200 -0.073 0.000 1.016 178 S HN 0.671 nan 8.310 nan 0.000 0.485 179 M N 4.819 124.347 119.600 -0.121 0.000 2.205 179 M HA 0.627 5.114 4.480 0.012 0.000 0.344 179 M C 0.010 176.092 176.300 -0.363 0.000 1.085 179 M CA -0.365 54.782 55.300 -0.256 0.000 1.001 179 M CB 0.982 33.437 32.600 -0.241 0.000 1.626 179 M HN 0.774 nan 8.290 nan 0.000 0.442 180 G N 3.909 112.429 108.800 -0.467 0.000 2.420 180 G HA2 0.705 4.672 3.960 0.012 0.000 0.331 180 G HA3 0.705 4.672 3.960 0.012 0.000 0.331 180 G C -1.760 172.780 174.900 -0.600 0.000 1.168 180 G CA -0.439 44.439 45.100 -0.371 0.000 0.936 180 G HN 0.652 nan 8.290 nan 0.000 0.479 181 F N 0.353 120.291 119.950 -0.020 0.000 2.460 181 F HA 0.443 4.978 4.527 0.013 0.000 0.341 181 F C 0.071 175.883 175.800 0.020 0.000 1.130 181 F CA -0.788 57.217 58.000 0.008 0.000 0.962 181 F CB 2.564 41.550 39.000 -0.024 0.000 1.171 181 F HN 0.191 nan 8.300 nan 0.000 0.436 182 Q N 2.276 122.214 119.800 0.230 0.000 2.274 182 Q HA 0.635 4.983 4.340 0.012 0.000 0.260 182 Q C -0.989 175.148 176.000 0.228 0.000 0.974 182 Q CA -0.507 55.434 55.803 0.230 0.000 0.876 182 Q CB 2.290 31.218 28.738 0.318 0.000 1.297 182 Q HN 0.703 nan 8.270 nan 0.000 0.446 183 C N 2.399 121.840 119.300 0.235 0.000 2.505 183 C HA 0.452 4.919 4.460 0.012 0.000 0.342 183 C C -0.030 175.113 174.990 0.255 0.000 1.121 183 C CA -0.486 58.672 59.018 0.234 0.000 1.306 183 C CB 0.424 28.337 27.740 0.288 0.000 1.897 183 C HN 1.043 nan 8.230 nan 0.000 0.446 184 E N 0.000 120.302 120.200 0.170 0.000 2.725 184 E HA 0.000 4.357 4.350 0.012 0.000 0.291 184 E CA 0.000 56.516 56.400 0.194 0.000 0.976 184 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440