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 3i3n_1_B DATA FIRST_RESID -1 DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEA EDFECSSHCS ELSWRQNEQR RQGLFCDITL DATA SEQUENCE CFGXXXGREF RAHRSVLAAA TEYFTPLLSG QFSESRSGRV EXRKWSSEPG DATA SEQUENCE PEPDTVEAVI EYXYTGRIRV STGSVHEVLE LADRFLLIRL KEFCGEFLKK DATA SEQUENCE KLHLSNCVAI HSLAHXYTLS QLALKAADXI RRNFHKVIQD EEFYTLPFHL DATA SEQUENCE IRDWLSDLEI TVDSEEVLFE TVLKWVQRNA EERERYFEEL FKLLRLSQXK DATA SEQUENCE PTYLTRHVKP ERLVANNEVC VKLVADAVER HALRAE 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 68 A N 2.870 125.692 122.820 0.004 0.000 2.427 68 A HA 0.618 4.940 4.320 0.002 0.000 0.298 68 A C -1.293 176.299 177.584 0.013 0.000 1.036 68 A CA -0.524 51.517 52.037 0.007 0.000 0.701 68 A CB 1.875 20.879 19.000 0.007 0.000 1.250 68 A HN 0.536 nan 8.150 nan 0.000 0.412 69 E N 1.493 121.705 120.200 0.020 0.000 2.222 69 E HA 0.423 4.774 4.350 0.002 0.000 0.267 69 E C -1.392 175.241 176.600 0.055 0.000 0.884 69 E CA -0.705 55.715 56.400 0.033 0.000 0.764 69 E CB 1.299 31.017 29.700 0.030 0.000 1.169 69 E HN 0.621 nan 8.360 nan 0.000 0.413 70 D N 2.746 123.182 120.400 0.059 0.000 2.264 70 D HA 0.168 4.809 4.640 0.002 0.000 0.250 70 D C -1.030 175.354 176.300 0.140 0.000 1.113 70 D CA 0.042 54.085 54.000 0.071 0.000 0.871 70 D CB 0.397 41.215 40.800 0.030 0.000 1.167 70 D HN 0.212 nan 8.370 nan 0.000 0.447 71 F N 1.855 121.790 119.950 -0.024 0.000 2.427 71 F HA 0.358 4.885 4.527 0.001 0.000 0.346 71 F C -0.309 175.471 175.800 -0.033 0.000 1.120 71 F CA -1.040 56.946 58.000 -0.024 0.000 1.033 71 F CB 1.254 40.239 39.000 -0.025 0.000 1.126 71 F HN 0.189 nan 8.300 nan 0.000 0.462 72 E N 5.952 125.792 120.200 -0.600 0.000 2.279 72 E HA 0.266 4.617 4.350 0.002 0.000 0.252 72 E C -1.543 174.623 176.600 -0.724 0.000 0.894 72 E CA -0.628 55.432 56.400 -0.567 0.000 0.785 72 E CB 1.115 30.667 29.700 -0.245 0.000 1.237 72 E HN 0.800 nan 8.360 nan 0.000 0.418 73 C N 4.994 123.831 119.300 -0.771 0.000 2.383 73 C HA 0.137 4.598 4.460 0.002 0.000 0.350 73 C C 1.935 176.820 174.990 -0.174 0.000 1.173 73 C CA 0.161 58.912 59.018 -0.444 0.000 1.645 73 C CB -1.383 26.200 27.740 -0.263 0.000 2.221 73 C HN 0.896 nan 8.230 nan 0.000 0.528 74 S N 3.535 119.163 115.700 -0.120 0.000 2.400 74 S HA -0.169 4.302 4.470 0.002 0.000 0.232 74 S C 1.757 176.352 174.600 -0.008 0.000 1.025 74 S CA 1.805 59.972 58.200 -0.055 0.000 0.993 74 S CB -0.409 62.768 63.200 -0.039 0.000 0.808 74 S HN 1.058 nan 8.310 nan 0.000 0.478 75 S N 0.609 116.315 115.700 0.010 0.000 2.486 75 S HA -0.003 4.468 4.470 0.002 0.000 0.220 75 S C 1.801 176.432 174.600 0.052 0.000 1.011 75 S CA 0.359 58.573 58.200 0.023 0.000 0.921 75 S CB -1.000 62.204 63.200 0.007 0.000 0.785 75 S HN 0.663 nan 8.310 nan 0.000 0.517 76 H N 1.332 120.385 119.070 -0.029 0.000 2.337 76 H HA -0.222 4.336 4.556 0.003 0.000 0.288 76 H C 1.797 177.126 175.328 0.002 0.000 1.117 76 H CA 2.258 58.296 56.048 -0.017 0.000 1.205 76 H CB -0.903 28.830 29.762 -0.048 0.000 1.353 76 H HN 0.533 nan 8.280 nan 0.000 0.480 77 C N -0.081 119.308 119.300 0.148 0.000 2.440 77 C HA -0.052 4.409 4.460 0.002 0.000 0.278 77 C C 3.292 178.310 174.990 0.047 0.000 1.295 77 C CA 1.032 60.106 59.018 0.093 0.000 1.738 77 C CB -0.951 26.842 27.740 0.088 0.000 1.987 77 C HN 0.579 nan 8.230 nan 0.000 0.492 78 S N 0.651 116.403 115.700 0.086 0.000 2.356 78 S HA -0.167 4.304 4.470 0.002 0.000 0.223 78 S C 1.758 176.520 174.600 0.270 0.000 1.032 78 S CA 1.407 59.731 58.200 0.207 0.000 1.005 78 S CB -0.360 62.934 63.200 0.156 0.000 0.867 78 S HN 0.691 nan 8.310 nan 0.000 0.449 79 E N 0.614 120.867 120.200 0.089 0.000 2.118 79 E HA -0.171 4.181 4.350 0.002 0.000 0.195 79 E C 2.084 178.696 176.600 0.021 0.000 0.992 79 E CA 0.869 57.300 56.400 0.051 0.000 0.804 79 E CB -0.289 29.379 29.700 -0.054 0.000 0.741 79 E HN 0.274 nan 8.360 nan 0.000 0.458 80 L N 1.428 122.587 121.223 -0.106 0.000 1.994 80 L HA -0.181 4.161 4.340 0.002 0.000 0.208 80 L C 2.597 179.441 176.870 -0.043 0.000 1.071 80 L CA 2.147 56.909 54.840 -0.130 0.000 0.745 80 L CB -0.529 41.418 42.059 -0.187 0.000 0.892 80 L HN 0.108 nan 8.230 nan 0.000 0.431 81 S N -2.138 113.542 115.700 -0.033 0.000 2.423 81 S HA -0.207 4.264 4.470 0.002 0.000 0.231 81 S C 1.793 176.323 174.600 -0.117 0.000 1.014 81 S CA 0.774 58.909 58.200 -0.108 0.000 0.965 81 S CB -1.001 62.095 63.200 -0.175 0.000 0.785 81 S HN 0.551 nan 8.310 nan 0.000 0.495 82 W N 2.041 123.342 121.300 0.001 0.000 2.418 82 W HA 0.282 4.942 4.660 -0.001 0.000 0.292 82 W C 2.874 179.419 176.519 0.042 0.000 1.213 82 W CA 0.343 57.704 57.345 0.027 0.000 1.283 82 W CB -0.103 29.357 29.460 0.000 0.000 1.119 82 W HN 0.239 nan 8.180 nan 0.000 0.542 83 R N 0.038 120.656 120.500 0.197 0.000 2.075 83 R HA -0.132 4.210 4.340 0.002 0.000 0.232 83 R C 2.022 178.398 176.300 0.127 0.000 1.126 83 R CA 1.365 57.548 56.100 0.138 0.000 0.963 83 R CB -0.633 29.718 30.300 0.084 0.000 0.858 83 R HN 0.308 nan 8.270 nan 0.000 0.435 84 Q N 0.297 120.153 119.800 0.094 0.000 2.181 84 Q HA -0.187 4.154 4.340 0.002 0.000 0.205 84 Q C 1.753 177.948 176.000 0.326 0.000 0.980 84 Q CA 1.473 57.353 55.803 0.128 0.000 0.862 84 Q CB -0.173 28.551 28.738 -0.023 0.000 0.905 84 Q HN 0.247 nan 8.270 nan 0.000 0.429 85 N N 0.541 119.391 118.700 0.251 0.000 2.106 85 N HA -0.171 4.570 4.740 0.002 0.000 0.188 85 N C 1.588 177.109 175.510 0.019 0.000 1.029 85 N CA 1.024 54.102 53.050 0.047 0.000 0.848 85 N CB 0.074 38.493 38.487 -0.114 0.000 1.007 85 N HN 0.056 nan 8.380 nan 0.000 0.423 86 E N 0.646 120.904 120.200 0.097 0.000 2.118 86 E HA -0.174 4.177 4.350 0.002 0.000 0.195 86 E C 1.851 178.498 176.600 0.077 0.000 0.992 86 E CA 0.869 57.321 56.400 0.087 0.000 0.804 86 E CB -0.199 29.568 29.700 0.111 0.000 0.741 86 E HN 0.575 nan 8.360 nan 0.000 0.458 87 Q N -0.128 119.754 119.800 0.137 0.000 2.084 87 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 87 Q C 2.322 178.399 176.000 0.130 0.000 0.978 87 Q CA 1.305 57.212 55.803 0.173 0.000 0.844 87 Q CB -0.109 28.825 28.738 0.327 0.000 0.898 87 Q HN 0.118 nan 8.270 nan 0.000 0.426 88 R N 0.786 121.367 120.500 0.134 0.000 2.081 88 R HA -0.135 4.206 4.340 0.002 0.000 0.235 88 R C 1.976 178.209 176.300 -0.111 0.000 1.131 88 R CA 1.380 57.429 56.100 -0.085 0.000 0.960 88 R CB 0.008 30.099 30.300 -0.349 0.000 0.856 88 R HN 0.079 nan 8.270 nan 0.000 0.436 89 R N -0.042 120.411 120.500 -0.079 0.000 2.241 89 R HA -0.099 4.243 4.340 0.002 0.000 0.224 89 R C 1.550 177.819 176.300 -0.053 0.000 1.101 89 R CA 1.521 57.585 56.100 -0.060 0.000 0.995 89 R CB 0.122 30.403 30.300 -0.033 0.000 0.870 89 R HN 0.477 nan 8.270 nan 0.000 0.463 90 Q N -1.395 118.375 119.800 -0.049 0.000 2.217 90 Q HA 0.206 4.547 4.340 0.002 0.000 0.217 90 Q C 0.701 176.647 176.000 -0.089 0.000 0.844 90 Q CA 0.401 56.168 55.803 -0.061 0.000 0.957 90 Q CB 1.586 30.293 28.738 -0.052 0.000 1.127 90 Q HN 0.408 nan 8.270 nan 0.000 0.503 91 G N 1.645 110.384 108.800 -0.101 0.000 2.162 91 G HA2 -0.297 3.665 3.960 0.002 0.000 0.260 91 G HA3 -0.297 3.665 3.960 0.002 0.000 0.260 91 G C 0.109 174.918 174.900 -0.151 0.000 0.976 91 G CA -0.081 44.943 45.100 -0.127 0.000 0.655 91 G HN 0.331 nan 8.290 nan 0.000 0.533 92 L N 0.090 121.216 121.223 -0.161 0.000 2.477 92 L HA 0.383 4.724 4.340 0.002 0.000 0.272 92 L C 1.359 178.114 176.870 -0.193 0.000 1.157 92 L CA 0.042 54.662 54.840 -0.368 0.000 0.889 92 L CB -0.122 41.671 42.059 -0.443 0.000 1.158 92 L HN 0.322 nan 8.230 nan 0.000 0.473 93 F N 0.894 120.911 119.950 0.112 0.000 3.006 93 F HA -0.271 4.257 4.527 0.002 0.000 0.289 93 F C 0.948 176.858 175.800 0.184 0.000 0.772 93 F CA -0.152 57.940 58.000 0.153 0.000 1.162 93 F CB -2.646 36.459 39.000 0.175 0.000 1.382 93 F HN 0.358 nan 8.300 nan 0.000 0.406 94 C N 2.022 121.358 119.300 0.059 0.000 2.601 94 C HA 0.441 4.903 4.460 0.002 0.000 0.409 94 C C 1.227 176.206 174.990 -0.018 0.000 1.293 94 C CA 0.321 59.258 59.018 -0.134 0.000 2.101 94 C CB 0.603 28.174 27.740 -0.281 0.000 2.639 94 C HN 0.516 nan 8.230 nan 0.000 0.592 95 D N 0.472 120.860 120.400 -0.021 0.000 2.692 95 D HA 0.392 5.033 4.640 0.002 0.000 0.290 95 D C -0.353 175.919 176.300 -0.046 0.000 1.455 95 D CA 0.040 54.035 54.000 -0.008 0.000 0.796 95 D CB -0.097 40.718 40.800 0.025 0.000 1.131 95 D HN 0.550 nan 8.370 nan 0.000 0.467 96 I N -0.430 120.097 120.570 -0.072 0.000 2.753 96 I HA 0.395 4.567 4.170 0.002 0.000 0.291 96 I C -1.871 174.206 176.117 -0.066 0.000 1.425 96 I CA -0.198 61.051 61.300 -0.086 0.000 1.039 96 I CB 2.248 40.156 38.000 -0.153 0.000 1.349 96 I HN -0.162 nan 8.210 nan 0.000 0.430 97 T N 7.772 122.308 114.554 -0.029 0.000 2.864 97 T HA 0.475 4.827 4.350 0.002 0.000 0.299 97 T C -0.463 174.277 174.700 0.067 0.000 1.011 97 T CA -0.393 61.719 62.100 0.021 0.000 0.975 97 T CB 0.982 69.860 68.868 0.018 0.000 0.962 97 T HN 0.331 nan 8.240 nan 0.000 0.448 98 L N 3.099 124.406 121.223 0.140 0.000 2.325 98 L HA 0.366 4.707 4.340 0.002 0.000 0.284 98 L C -0.036 176.979 176.870 0.242 0.000 1.089 98 L CA -0.633 54.306 54.840 0.165 0.000 0.836 98 L CB 0.069 42.281 42.059 0.255 0.000 1.184 98 L HN 0.647 nan 8.230 nan 0.000 0.444 99 C N 3.439 122.793 119.300 0.090 0.000 2.273 99 C HA 0.348 4.809 4.460 0.002 0.000 0.328 99 C C 1.162 176.183 174.990 0.051 0.000 1.275 99 C CA -0.569 58.541 59.018 0.154 0.000 1.704 99 C CB 0.177 27.982 27.740 0.109 0.000 2.326 99 C HN 0.732 nan 8.230 nan 0.000 0.517 100 F N 1.706 121.834 119.950 0.295 0.000 2.222 100 F HA 0.349 4.877 4.527 0.002 0.000 0.285 100 F C 1.755 177.712 175.800 0.262 0.000 1.068 100 F CA 1.211 59.412 58.000 0.333 0.000 1.265 100 F CB -0.517 38.684 39.000 0.336 0.000 1.087 100 F HN 0.699 nan 8.300 nan 0.000 0.511 106 R N 0.925 121.503 120.500 0.129 0.000 2.390 106 R HA 0.385 4.727 4.340 0.002 0.000 0.291 106 R C -0.345 176.011 176.300 0.094 0.000 1.070 106 R CA -0.086 56.039 56.100 0.042 0.000 1.014 106 R CB 0.993 31.311 30.300 0.030 0.000 1.007 106 R HN 0.653 nan 8.270 nan 0.000 0.466 107 E N 2.411 122.545 120.200 -0.109 0.000 2.195 107 E HA 0.389 4.741 4.350 0.002 0.000 0.271 107 E C -0.917 175.505 176.600 -0.296 0.000 0.923 107 E CA -0.513 55.869 56.400 -0.030 0.000 0.790 107 E CB 1.514 31.197 29.700 -0.027 0.000 1.155 107 E HN 0.271 nan 8.360 nan 0.000 0.402 108 F N 1.403 121.427 119.950 0.123 0.000 2.499 108 F HA 0.369 4.897 4.527 0.002 0.000 0.333 108 F C 0.436 176.236 175.800 0.000 0.000 1.138 108 F CA -0.863 57.176 58.000 0.065 0.000 0.945 108 F CB 1.452 40.531 39.000 0.133 0.000 1.181 108 F HN 0.107 nan 8.300 nan 0.000 0.435 109 R N 2.095 122.632 120.500 0.062 0.000 2.459 109 R HA 0.873 5.214 4.340 0.002 0.000 0.281 109 R C -0.463 175.781 176.300 -0.094 0.000 1.050 109 R CA -0.552 55.525 56.100 -0.039 0.000 1.055 109 R CB 1.401 31.640 30.300 -0.101 0.000 1.045 109 R HN 0.773 nan 8.270 nan 0.000 0.495 110 A N 1.245 123.969 122.820 -0.159 0.000 2.564 110 A HA 0.443 4.764 4.320 0.002 0.000 0.291 110 A C -1.750 175.709 177.584 -0.209 0.000 1.102 110 A CA -0.895 51.042 52.037 -0.167 0.000 0.660 110 A CB 1.042 20.026 19.000 -0.027 0.000 1.283 110 A HN 0.821 nan 8.150 nan 0.000 0.430 111 H N 0.480 119.640 119.070 0.151 0.000 2.476 111 H HA 0.514 5.070 4.556 0.000 0.000 0.328 111 H C 1.089 176.362 175.328 -0.091 0.000 1.073 111 H CA -0.625 55.444 56.048 0.035 0.000 1.229 111 H CB 1.420 31.220 29.762 0.062 0.000 1.432 111 H HN 0.647 nan 8.280 nan 0.000 0.477 112 R N 1.065 121.560 120.500 -0.010 0.000 2.091 112 R HA -0.201 4.141 4.340 0.002 0.000 0.238 112 R C 2.237 178.474 176.300 -0.105 0.000 1.136 112 R CA 1.658 57.687 56.100 -0.119 0.000 0.959 112 R CB -0.193 30.047 30.300 -0.101 0.000 0.856 112 R HN 0.581 nan 8.270 nan 0.000 0.437 113 S N 0.401 116.061 115.700 -0.065 0.000 2.374 113 S HA -0.133 4.338 4.470 0.002 0.000 0.227 113 S C 2.021 176.537 174.600 -0.140 0.000 1.037 113 S CA 1.570 59.715 58.200 -0.092 0.000 1.024 113 S CB -0.157 62.986 63.200 -0.094 0.000 0.861 113 S HN 0.148 nan 8.310 nan 0.000 0.456 114 V N 1.761 121.556 119.914 -0.198 0.000 2.379 114 V HA -0.041 4.081 4.120 0.002 0.000 0.245 114 V C 2.499 178.441 176.094 -0.253 0.000 1.044 114 V CA 1.664 63.758 62.300 -0.344 0.000 1.036 114 V CB -0.687 30.681 31.823 -0.759 0.000 0.664 114 V HN 0.472 nan 8.190 nan 0.000 0.453 115 L N 0.338 121.431 121.223 -0.216 0.000 1.989 115 L HA -0.187 4.154 4.340 0.002 0.000 0.211 115 L C 2.756 179.633 176.870 0.011 0.000 1.071 115 L CA 1.834 56.556 54.840 -0.197 0.000 0.749 115 L CB -0.891 40.778 42.059 -0.651 0.000 0.890 115 L HN 0.365 nan 8.230 nan 0.000 0.431 116 A N -0.149 122.662 122.820 -0.016 0.000 1.972 116 A HA -0.143 4.178 4.320 0.002 0.000 0.219 116 A C 2.482 180.088 177.584 0.038 0.000 1.169 116 A CA 1.691 53.766 52.037 0.064 0.000 0.635 116 A CB -0.604 18.404 19.000 0.012 0.000 0.810 116 A HN 0.436 nan 8.150 nan 0.000 0.446 117 A N -0.348 122.456 122.820 -0.025 0.000 1.929 117 A HA 0.267 4.588 4.320 0.002 0.000 0.216 117 A C 2.431 180.005 177.584 -0.017 0.000 1.176 117 A CA 1.711 53.725 52.037 -0.038 0.000 0.628 117 A CB -0.777 18.168 19.000 -0.092 0.000 0.816 117 A HN 0.952 nan 8.150 nan 0.000 0.444 118 A N -1.752 121.063 122.820 -0.010 0.000 1.929 118 A HA 0.247 4.568 4.320 0.002 0.000 0.216 118 A C 1.315 178.959 177.584 0.099 0.000 1.176 118 A CA 1.861 53.911 52.037 0.022 0.000 0.628 118 A CB -0.342 18.671 19.000 0.022 0.000 0.816 118 A HN 0.637 nan 8.150 nan 0.000 0.444 119 T N -2.121 112.527 114.554 0.156 0.000 2.982 119 T HA 0.344 4.695 4.350 0.002 0.000 0.321 119 T C -0.180 174.626 174.700 0.176 0.000 1.229 119 T CA -0.536 61.670 62.100 0.177 0.000 1.044 119 T CB 1.329 70.330 68.868 0.223 0.000 1.184 119 T HN 0.091 nan 8.240 nan 0.000 0.477 120 E N 2.140 122.422 120.200 0.137 0.000 2.401 120 E HA -0.080 4.272 4.350 0.002 0.000 0.199 120 E C 1.076 177.747 176.600 0.117 0.000 1.023 120 E CA 0.715 57.181 56.400 0.110 0.000 0.859 120 E CB -0.153 29.599 29.700 0.087 0.000 0.780 120 E HN 0.766 nan 8.360 nan 0.000 0.523 121 Y N -0.094 120.201 120.300 -0.008 0.000 2.256 121 Y HA -0.227 4.324 4.550 0.002 0.000 0.288 121 Y C 1.458 177.270 175.900 -0.146 0.000 1.155 121 Y CA 1.404 59.437 58.100 -0.111 0.000 1.203 121 Y CB -0.197 38.118 38.460 -0.241 0.000 0.980 121 Y HN -0.075 nan 8.280 nan 0.000 0.530 122 F N -1.246 118.714 119.950 0.017 0.000 2.754 122 F HA 0.053 4.582 4.527 0.004 0.000 0.297 122 F C 2.222 177.943 175.800 -0.132 0.000 1.122 122 F CA 0.847 58.751 58.000 -0.160 0.000 1.400 122 F CB -0.743 38.169 39.000 -0.148 0.000 1.117 122 F HN -0.144 nan 8.300 nan 0.000 0.587 123 T N 1.023 115.637 114.554 0.101 0.000 2.720 123 T HA -0.139 4.212 4.350 0.002 0.000 0.268 123 T C -0.660 174.074 174.700 0.056 0.000 1.037 123 T CA 1.336 63.471 62.100 0.059 0.000 1.144 123 T CB -1.175 67.723 68.868 0.050 0.000 0.864 123 T HN 0.042 nan 8.240 nan 0.000 0.444 124 P HA 0.021 nan 4.420 nan 0.000 0.242 124 P C 0.814 178.263 177.300 0.249 0.000 1.198 124 P CA 0.555 63.731 63.100 0.128 0.000 0.756 124 P CB -0.443 31.313 31.700 0.093 0.000 0.911 125 L N -5.544 115.763 121.223 0.141 0.000 2.607 125 L HA 0.225 4.567 4.340 0.002 0.000 0.228 125 L C 1.395 178.278 176.870 0.021 0.000 1.123 125 L CA 0.873 55.739 54.840 0.044 0.000 0.890 125 L CB -1.304 40.422 42.059 -0.555 0.000 1.103 125 L HN -0.117 nan 8.230 nan 0.000 0.468 126 L N -0.468 120.773 121.223 0.031 0.000 2.022 126 L HA -0.042 4.299 4.340 0.002 0.000 0.204 126 L C 2.513 179.404 176.870 0.034 0.000 1.076 126 L CA 1.289 56.138 54.840 0.016 0.000 0.749 126 L CB -0.553 41.513 42.059 0.012 0.000 0.903 126 L HN 0.289 nan 8.230 nan 0.000 0.439 127 S N -0.182 115.545 115.700 0.045 0.000 2.407 127 S HA -0.159 4.312 4.470 0.002 0.000 0.235 127 S C 1.321 175.951 174.600 0.051 0.000 1.036 127 S CA 1.235 59.460 58.200 0.041 0.000 1.013 127 S CB -0.418 62.806 63.200 0.039 0.000 0.820 127 S HN 0.707 nan 8.310 nan 0.000 0.476 128 G N 0.517 109.368 108.800 0.085 0.000 2.181 128 G HA2 -0.165 3.796 3.960 0.002 0.000 0.152 128 G HA3 -0.165 3.796 3.960 0.002 0.000 0.152 128 G C 0.150 175.120 174.900 0.116 0.000 1.026 128 G CA -0.045 45.112 45.100 0.096 0.000 0.699 128 G HN 0.470 nan 8.290 nan 0.000 0.497 129 Q N -0.981 118.920 119.800 0.169 0.000 2.415 129 Q HA 0.304 4.645 4.340 0.002 0.000 0.206 129 Q C -0.049 175.923 176.000 -0.047 0.000 0.946 129 Q CA 0.468 56.301 55.803 0.049 0.000 0.951 129 Q CB 0.209 28.935 28.738 -0.020 0.000 1.026 129 Q HN 0.541 nan 8.270 nan 0.000 0.510 130 F N 0.026 119.964 119.950 -0.020 0.000 2.522 130 F HA 0.177 4.706 4.527 0.003 0.000 0.324 130 F C 0.513 176.311 175.800 -0.003 0.000 1.077 130 F CA -1.496 56.498 58.000 -0.010 0.000 0.944 130 F CB 1.554 40.559 39.000 0.008 0.000 1.175 130 F HN -0.230 nan 8.300 nan 0.000 0.468 131 S N 0.910 116.699 115.700 0.148 0.000 3.517 131 S HA 0.251 4.723 4.470 0.002 0.000 0.284 131 S C -0.485 174.177 174.600 0.103 0.000 1.260 131 S CA -0.642 57.611 58.200 0.088 0.000 0.975 131 S CB -1.048 62.180 63.200 0.046 0.000 1.540 131 S HN 0.612 nan 8.310 nan 0.000 0.506 132 E N 2.549 122.807 120.200 0.097 0.000 2.174 132 E HA 0.343 4.694 4.350 0.002 0.000 0.282 132 E C 0.313 176.939 176.600 0.044 0.000 0.992 132 E CA -0.577 55.865 56.400 0.069 0.000 0.803 132 E CB 1.261 30.995 29.700 0.058 0.000 1.090 132 E HN 0.762 nan 8.360 nan 0.000 0.396 133 S N 2.464 118.186 115.700 0.035 0.000 2.596 133 S HA 0.010 4.481 4.470 0.002 0.000 0.260 133 S C 1.183 175.795 174.600 0.019 0.000 1.336 133 S CA -0.536 57.679 58.200 0.025 0.000 0.993 133 S CB 0.973 64.186 63.200 0.022 0.000 0.923 133 S HN 0.789 nan 8.310 nan 0.000 0.567 134 R N -0.030 120.479 120.500 0.015 0.000 2.293 134 R HA -0.048 4.294 4.340 0.002 0.000 0.219 134 R C 1.074 177.379 176.300 0.009 0.000 1.091 134 R CA 1.461 57.568 56.100 0.012 0.000 1.004 134 R CB -0.617 29.689 30.300 0.010 0.000 0.865 134 R HN 0.676 nan 8.270 nan 0.000 0.469 135 S N -0.569 115.136 115.700 0.008 0.000 2.562 135 S HA 0.286 4.757 4.470 0.002 0.000 0.246 135 S C 0.592 175.192 174.600 -0.000 0.000 1.056 135 S CA -0.214 57.987 58.200 0.003 0.000 1.042 135 S CB 0.630 63.830 63.200 0.001 0.000 0.822 135 S HN 0.544 nan 8.310 nan 0.000 0.465 136 G N 2.102 110.904 108.800 0.002 0.000 2.363 136 G HA2 -0.247 3.714 3.960 0.002 0.000 0.286 136 G HA3 -0.247 3.714 3.960 0.002 0.000 0.286 136 G C -0.300 174.598 174.900 -0.003 0.000 0.975 136 G CA -0.283 44.813 45.100 -0.005 0.000 1.309 136 G HN 0.651 nan 8.290 nan 0.000 0.491 137 R N -0.432 120.078 120.500 0.017 0.000 2.445 137 R HA 0.594 4.935 4.340 0.002 0.000 0.308 137 R C -0.302 176.031 176.300 0.055 0.000 0.961 137 R CA -0.842 55.276 56.100 0.030 0.000 0.862 137 R CB 2.343 32.664 30.300 0.035 0.000 1.144 137 R HN 0.155 nan 8.270 nan 0.000 0.447 138 V N 3.022 122.977 119.914 0.069 0.000 2.495 138 V HA 0.293 4.415 4.120 0.002 0.000 0.298 138 V C 0.088 176.247 176.094 0.110 0.000 1.031 138 V CA -0.778 61.604 62.300 0.136 0.000 0.871 138 V CB 1.864 33.806 31.823 0.197 0.000 0.988 138 V HN 0.749 nan 8.190 nan 0.000 0.432 142 K N 1.150 121.347 120.400 -0.338 0.000 2.455 142 K HA 0.000 4.322 4.320 0.002 0.000 0.269 142 K C -0.634 175.708 176.600 -0.429 0.000 0.972 142 K CA 0.763 56.910 56.287 -0.233 0.000 0.938 142 K CB 0.520 32.989 32.500 -0.051 0.000 0.931 142 K HN 0.296 nan 8.250 nan 0.000 0.507 143 W N 0.030 121.379 121.300 0.082 0.000 3.057 143 W HA 0.188 4.850 4.660 0.002 0.000 0.517 143 W C 1.970 178.532 176.519 0.072 0.000 1.448 143 W CA -0.090 57.300 57.345 0.074 0.000 1.218 143 W CB -0.527 28.982 29.460 0.081 0.000 2.655 143 W HN 0.714 nan 8.180 nan 0.000 0.703 144 S N 0.129 116.054 115.700 0.376 0.000 2.338 144 S HA -0.088 4.384 4.470 0.002 0.000 0.218 144 S C 1.002 175.723 174.600 0.203 0.000 1.032 144 S CA 0.976 59.319 58.200 0.238 0.000 0.999 144 S CB -1.397 61.946 63.200 0.238 0.000 0.905 144 S HN 0.385 nan 8.310 nan 0.000 0.439 145 S N 1.544 117.371 115.700 0.212 0.000 2.513 145 S HA 0.375 4.847 4.470 0.002 0.000 0.276 145 S C 0.726 175.436 174.600 0.184 0.000 1.254 145 S CA -0.753 57.545 58.200 0.164 0.000 1.053 145 S CB 1.032 64.311 63.200 0.133 0.000 0.958 145 S HN 0.302 nan 8.310 nan 0.000 0.491 146 E N 2.933 123.220 120.200 0.146 0.000 2.048 146 E HA -0.139 4.212 4.350 0.002 0.000 0.202 146 E C -0.610 176.090 176.600 0.167 0.000 1.021 146 E CA 1.741 58.228 56.400 0.146 0.000 0.825 146 E CB -2.104 27.658 29.700 0.104 0.000 0.756 146 E HN 0.647 nan 8.360 nan 0.000 0.454 147 P HA -0.058 nan 4.420 nan 0.000 0.220 147 P C 0.441 177.829 177.300 0.148 0.000 1.144 147 P CA 1.623 64.796 63.100 0.121 0.000 0.800 147 P CB -0.007 31.741 31.700 0.080 0.000 0.772 148 G N -1.360 107.537 108.800 0.163 0.000 2.712 148 G HA2 -0.101 3.860 3.960 0.002 0.000 0.683 148 G HA3 -0.101 3.860 3.960 0.002 0.000 0.683 148 G C -2.893 171.936 174.900 -0.118 0.000 1.320 148 G CA -0.975 44.194 45.100 0.116 0.000 0.847 148 G HN -0.069 nan 8.290 nan 0.000 0.553 149 P HA 0.313 nan 4.420 nan 0.000 0.270 149 P C 0.061 177.176 177.300 -0.308 0.000 1.227 149 P CA 0.071 62.914 63.100 -0.428 0.000 0.788 149 P CB 0.456 31.737 31.700 -0.698 0.000 0.926 150 E N 2.879 122.924 120.200 -0.258 0.000 2.344 150 E HA 0.059 4.410 4.350 0.002 0.000 0.270 150 E C -1.679 174.810 176.600 -0.184 0.000 1.021 150 E CA -1.517 54.782 56.400 -0.168 0.000 0.887 150 E CB -0.029 29.594 29.700 -0.129 0.000 0.997 150 E HN 0.260 nan 8.360 nan 0.000 0.429 151 P HA -0.223 nan 4.420 nan 0.000 0.217 151 P C 0.231 177.541 177.300 0.017 0.000 1.158 151 P CA 1.451 64.573 63.100 0.037 0.000 0.887 151 P CB 0.204 31.950 31.700 0.077 0.000 0.792 152 D N -1.938 118.446 120.400 -0.027 0.000 2.219 152 D HA -0.078 4.563 4.640 0.002 0.000 0.205 152 D C 1.746 177.985 176.300 -0.103 0.000 0.970 152 D CA 1.220 55.198 54.000 -0.036 0.000 0.851 152 D CB -0.529 40.252 40.800 -0.031 0.000 0.943 152 D HN 0.202 nan 8.370 nan 0.000 0.488 153 T N 0.160 114.611 114.554 -0.171 0.000 2.937 153 T HA -0.018 4.334 4.350 0.002 0.000 0.260 153 T C 2.251 176.767 174.700 -0.306 0.000 1.051 153 T CA 0.215 62.177 62.100 -0.230 0.000 1.141 153 T CB 0.175 68.880 68.868 -0.272 0.000 0.879 153 T HN -0.052 nan 8.240 nan 0.000 0.459 154 V N 1.614 121.267 119.914 -0.436 0.000 2.270 154 V HA -0.153 3.969 4.120 0.002 0.000 0.245 154 V C 2.542 178.318 176.094 -0.530 0.000 1.043 154 V CA 2.026 63.945 62.300 -0.635 0.000 1.014 154 V CB -0.592 30.532 31.823 -1.165 0.000 0.645 154 V HN 0.459 nan 8.190 nan 0.000 0.447 155 E N 0.937 120.874 120.200 -0.439 0.000 2.097 155 E HA -0.256 4.096 4.350 0.002 0.000 0.196 155 E C 2.028 178.555 176.600 -0.122 0.000 1.000 155 E CA 1.940 58.233 56.400 -0.178 0.000 0.804 155 E CB -0.454 29.287 29.700 0.069 0.000 0.740 155 E HN 0.542 nan 8.360 nan 0.000 0.454 156 A N -0.188 122.562 122.820 -0.116 0.000 1.969 156 A HA -0.079 4.243 4.320 0.002 0.000 0.218 156 A C 2.444 180.008 177.584 -0.033 0.000 1.169 156 A CA 1.424 53.420 52.037 -0.067 0.000 0.635 156 A CB -0.424 18.529 19.000 -0.078 0.000 0.810 156 A HN 0.224 nan 8.150 nan 0.000 0.445 157 V N 0.063 119.935 119.914 -0.069 0.000 2.488 157 V HA -0.162 3.960 4.120 0.002 0.000 0.246 157 V C 2.347 178.513 176.094 0.120 0.000 1.046 157 V CA 1.504 63.817 62.300 0.021 0.000 1.053 157 V CB -0.476 31.331 31.823 -0.027 0.000 0.679 157 V HN 0.552 nan 8.190 nan 0.000 0.458 158 I N 0.245 120.822 120.570 0.012 0.000 2.202 158 I HA -0.252 3.919 4.170 0.002 0.000 0.242 158 I C 2.570 178.708 176.117 0.035 0.000 1.091 158 I CA 1.974 63.290 61.300 0.027 0.000 1.368 158 I CB -0.339 37.609 38.000 -0.087 0.000 1.058 158 I HN 0.417 nan 8.210 nan 0.000 0.410 159 E N 0.685 120.860 120.200 -0.041 0.000 2.153 159 E HA -0.242 4.109 4.350 0.002 0.000 0.194 159 E C 1.159 177.745 176.600 -0.024 0.000 0.988 159 E CA 0.582 56.927 56.400 -0.090 0.000 0.811 159 E CB -0.119 29.521 29.700 -0.100 0.000 0.746 159 E HN 0.396 nan 8.360 nan 0.000 0.466 163 T N -3.473 110.852 114.554 -0.381 0.000 3.016 163 T HA 0.455 4.806 4.350 0.002 0.000 0.271 163 T C 1.630 176.126 174.700 -0.340 0.000 0.968 163 T CA 0.713 62.496 62.100 -0.528 0.000 0.891 163 T CB 0.646 68.944 68.868 -0.950 0.000 1.149 163 T HN 0.835 nan 8.240 nan 0.000 0.524 164 G N 1.962 110.454 108.800 -0.513 0.000 2.166 164 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 164 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 164 G C -0.001 174.804 174.900 -0.158 0.000 0.986 164 G CA 0.247 45.013 45.100 -0.557 0.000 0.683 164 G HN 0.743 nan 8.290 nan 0.000 0.527 165 R N -0.811 119.676 120.500 -0.021 0.000 2.599 165 R HA 0.845 5.187 4.340 0.002 0.000 0.295 165 R C -0.535 175.872 176.300 0.179 0.000 0.963 165 R CA -0.745 55.432 56.100 0.128 0.000 0.883 165 R CB 2.280 32.700 30.300 0.201 0.000 1.171 165 R HN 0.339 nan 8.270 nan 0.000 0.450 166 I N 0.802 121.434 120.570 0.104 0.000 2.842 166 I HA 0.306 4.477 4.170 0.002 0.000 0.297 166 I C -1.479 174.617 176.117 -0.035 0.000 1.380 166 I CA -0.820 60.504 61.300 0.041 0.000 1.018 166 I CB 2.258 40.261 38.000 0.005 0.000 1.311 166 I HN 0.563 nan 8.210 nan 0.000 0.439 167 R N 6.524 127.015 120.500 -0.015 0.000 2.229 167 R HA 0.685 5.027 4.340 0.002 0.000 0.332 167 R C -1.937 174.343 176.300 -0.035 0.000 0.989 167 R CA -0.423 55.675 56.100 -0.004 0.000 0.842 167 R CB 1.358 31.670 30.300 0.020 0.000 1.119 167 R HN 0.476 nan 8.270 nan 0.000 0.456 168 V N 4.243 124.142 119.914 -0.025 0.000 2.435 168 V HA 0.400 4.521 4.120 0.002 0.000 0.290 168 V C -0.042 175.902 176.094 -0.250 0.000 1.030 168 V CA -0.430 61.762 62.300 -0.179 0.000 0.881 168 V CB 1.566 33.243 31.823 -0.242 0.000 0.983 168 V HN 0.992 nan 8.190 nan 0.000 0.445 169 S N 1.534 117.087 115.700 -0.244 0.000 2.677 169 S HA 0.382 4.853 4.470 0.002 0.000 0.304 169 S C 1.108 175.710 174.600 0.004 0.000 1.108 169 S CA 0.119 58.297 58.200 -0.037 0.000 0.944 169 S CB 1.655 64.874 63.200 0.031 0.000 1.127 169 S HN 0.887 nan 8.310 nan 0.000 0.511 170 T N -1.773 112.951 114.554 0.282 0.000 2.833 170 T HA 0.028 4.380 4.350 0.002 0.000 0.269 170 T C 1.874 176.669 174.700 0.157 0.000 1.054 170 T CA 1.375 63.649 62.100 0.291 0.000 1.135 170 T CB -1.250 67.747 68.868 0.215 0.000 0.869 170 T HN 0.913 nan 8.240 nan 0.000 0.466 171 G N 1.184 110.048 108.800 0.107 0.000 2.421 171 G HA2 -0.046 3.915 3.960 0.002 0.000 0.217 171 G HA3 -0.046 3.915 3.960 0.002 0.000 0.217 171 G C 1.763 176.743 174.900 0.134 0.000 1.143 171 G CA 0.934 46.097 45.100 0.104 0.000 0.784 171 G HN 0.729 nan 8.290 nan 0.000 0.541 172 S N -0.924 114.791 115.700 0.024 0.000 2.526 172 S HA 0.129 4.600 4.470 0.002 0.000 0.220 172 S C 2.008 176.500 174.600 -0.180 0.000 1.017 172 S CA 0.739 58.875 58.200 -0.107 0.000 0.930 172 S CB 0.516 63.627 63.200 -0.149 0.000 0.856 172 S HN 0.103 nan 8.310 nan 0.000 0.497 173 V N 4.552 124.398 119.914 -0.113 0.000 2.370 173 V HA -0.319 3.803 4.120 0.002 0.000 0.252 173 V C 2.836 178.870 176.094 -0.100 0.000 1.068 173 V CA 2.761 64.949 62.300 -0.186 0.000 1.061 173 V CB -0.945 30.761 31.823 -0.195 0.000 0.656 173 V HN 0.890 nan 8.190 nan 0.000 0.455 174 H N -0.431 118.582 119.070 -0.094 0.000 2.357 174 H HA -0.122 4.435 4.556 0.003 0.000 0.301 174 H C 2.032 177.280 175.328 -0.134 0.000 1.082 174 H CA 1.960 57.967 56.048 -0.069 0.000 1.342 174 H CB -0.741 29.023 29.762 0.004 0.000 1.389 174 H HN 0.573 nan 8.280 nan 0.000 0.511 175 E N 0.683 120.411 120.200 -0.786 0.000 2.106 175 E HA -0.058 4.293 4.350 0.002 0.000 0.192 175 E C 2.586 178.915 176.600 -0.451 0.000 0.984 175 E CA 1.055 57.099 56.400 -0.594 0.000 0.806 175 E CB 0.204 29.516 29.700 -0.646 0.000 0.750 175 E HN 0.235 nan 8.360 nan 0.000 0.458 176 V N 1.476 121.155 119.914 -0.391 0.000 2.343 176 V HA -0.245 3.877 4.120 0.002 0.000 0.247 176 V C 2.291 178.182 176.094 -0.339 0.000 1.051 176 V CA 1.317 63.417 62.300 -0.333 0.000 1.036 176 V CB -0.403 31.252 31.823 -0.280 0.000 0.654 176 V HN 0.240 nan 8.190 nan 0.000 0.451 177 L N 0.554 121.572 121.223 -0.342 0.000 2.046 177 L HA -0.183 4.158 4.340 0.002 0.000 0.208 177 L C 2.448 178.936 176.870 -0.637 0.000 1.077 177 L CA 2.459 57.049 54.840 -0.417 0.000 0.747 177 L CB -0.748 41.090 42.059 -0.368 0.000 0.896 177 L HN 0.503 nan 8.230 nan 0.000 0.432 178 E N -0.672 119.156 120.200 -0.619 0.000 2.051 178 E HA -0.226 4.125 4.350 0.002 0.000 0.192 178 E C 2.216 178.593 176.600 -0.372 0.000 0.991 178 E CA 1.572 57.656 56.400 -0.526 0.000 0.799 178 E CB -0.256 29.342 29.700 -0.171 0.000 0.748 178 E HN 0.589 nan 8.360 nan 0.000 0.449 179 L N 0.424 121.374 121.223 -0.456 0.000 2.093 179 L HA -0.130 4.212 4.340 0.002 0.000 0.208 179 L C 2.678 179.257 176.870 -0.486 0.000 1.085 179 L CA 1.045 55.542 54.840 -0.571 0.000 0.755 179 L CB -0.452 41.306 42.059 -0.503 0.000 0.904 179 L HN 0.239 nan 8.230 nan 0.000 0.435 180 A N -0.053 122.573 122.820 -0.323 0.000 1.902 180 A HA -0.290 4.031 4.320 0.002 0.000 0.217 180 A C 1.974 179.449 177.584 -0.180 0.000 1.181 180 A CA 2.163 54.083 52.037 -0.195 0.000 0.623 180 A CB -0.645 18.235 19.000 -0.201 0.000 0.818 180 A HN 0.465 nan 8.150 nan 0.000 0.443 181 D N -1.117 119.134 120.400 -0.248 0.000 2.117 181 D HA -0.167 4.475 4.640 0.002 0.000 0.198 181 D C 2.117 178.330 176.300 -0.146 0.000 0.982 181 D CA 1.283 55.191 54.000 -0.153 0.000 0.828 181 D CB -0.027 40.693 40.800 -0.133 0.000 0.967 181 D HN 0.254 nan 8.370 nan 0.000 0.464 182 R N -0.667 119.688 120.500 -0.242 0.000 2.120 182 R HA -0.041 4.301 4.340 0.002 0.000 0.234 182 R C 1.115 177.081 176.300 -0.556 0.000 1.123 182 R CA 1.181 57.081 56.100 -0.333 0.000 0.975 182 R CB -0.576 29.560 30.300 -0.274 0.000 0.866 182 R HN 0.209 nan 8.270 nan 0.000 0.446 183 F N 0.301 120.012 119.950 -0.397 0.000 2.693 183 F HA 0.334 4.863 4.527 0.003 0.000 0.303 183 F C 0.491 176.131 175.800 -0.267 0.000 1.097 183 F CA -0.553 57.101 58.000 -0.576 0.000 1.330 183 F CB -0.121 38.753 39.000 -0.209 0.000 1.067 183 F HN -0.074 nan 8.300 nan 0.000 0.565 184 L N -0.267 120.946 121.223 -0.018 0.000 3.865 184 L HA -0.269 4.072 4.340 0.002 0.000 0.408 184 L C -0.424 176.502 176.870 0.094 0.000 1.209 184 L CA 0.020 54.890 54.840 0.050 0.000 0.940 184 L CB -2.229 39.889 42.059 0.098 0.000 1.971 184 L HN 0.048 nan 8.230 nan 0.000 0.899 185 L N 0.736 122.018 121.223 0.098 0.000 2.399 185 L HA 0.165 4.506 4.340 0.002 0.000 0.257 185 L C 1.818 178.734 176.870 0.077 0.000 1.236 185 L CA -0.319 54.600 54.840 0.132 0.000 1.144 185 L CB 0.178 42.330 42.059 0.155 0.000 1.379 185 L HN 0.285 nan 8.230 nan 0.000 0.414 186 I N 0.355 120.975 120.570 0.083 0.000 2.091 186 I HA -0.347 3.824 4.170 0.002 0.000 0.239 186 I C 2.628 178.790 176.117 0.075 0.000 1.061 186 I CA 1.591 62.931 61.300 0.066 0.000 1.317 186 I CB -0.322 37.719 38.000 0.068 0.000 1.031 186 I HN 0.591 nan 8.210 nan 0.000 0.401 187 R N 0.198 120.763 120.500 0.108 0.000 2.091 187 R HA -0.200 4.142 4.340 0.002 0.000 0.238 187 R C 2.342 178.708 176.300 0.110 0.000 1.136 187 R CA 1.505 57.681 56.100 0.127 0.000 0.959 187 R CB -0.626 29.775 30.300 0.167 0.000 0.856 187 R HN 0.272 nan 8.270 nan 0.000 0.437 188 L N 1.667 122.911 121.223 0.035 0.000 2.017 188 L HA -0.166 4.176 4.340 0.002 0.000 0.208 188 L C 2.243 179.099 176.870 -0.024 0.000 1.073 188 L CA 1.858 56.614 54.840 -0.139 0.000 0.745 188 L CB -0.496 41.272 42.059 -0.485 0.000 0.894 188 L HN -0.005 nan 8.230 nan 0.000 0.432 189 K N -0.433 119.949 120.400 -0.029 0.000 2.032 189 K HA -0.220 4.101 4.320 0.002 0.000 0.209 189 K C 1.947 178.556 176.600 0.014 0.000 1.048 189 K CA 1.948 58.214 56.287 -0.035 0.000 0.927 189 K CB -0.154 32.325 32.500 -0.035 0.000 0.712 189 K HN 0.509 nan 8.250 nan 0.000 0.441 190 E N -0.339 119.895 120.200 0.055 0.000 2.110 190 E HA -0.210 4.142 4.350 0.002 0.000 0.193 190 E C 1.845 178.501 176.600 0.093 0.000 0.988 190 E CA 1.220 57.662 56.400 0.070 0.000 0.804 190 E CB -0.210 29.543 29.700 0.088 0.000 0.745 190 E HN 0.314 nan 8.360 nan 0.000 0.458 191 F N 1.250 121.198 119.950 -0.002 0.000 2.102 191 F HA -0.233 4.295 4.527 0.003 0.000 0.298 191 F C 2.201 178.020 175.800 0.032 0.000 1.105 191 F CA 1.165 59.173 58.000 0.014 0.000 1.239 191 F CB -0.504 38.485 39.000 -0.019 0.000 0.991 191 F HN 0.009 nan 8.300 nan 0.000 0.474 192 C N 0.880 120.127 119.300 -0.087 0.000 2.403 192 C HA -0.133 4.329 4.460 0.002 0.000 0.282 192 C C 3.064 177.995 174.990 -0.099 0.000 1.297 192 C CA 1.169 60.089 59.018 -0.163 0.000 1.785 192 C CB -2.088 25.588 27.740 -0.107 0.000 1.963 192 C HN 0.742 nan 8.230 nan 0.000 0.507 193 G N 0.154 108.913 108.800 -0.067 0.000 2.408 193 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 193 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 193 G C 1.596 176.467 174.900 -0.048 0.000 1.150 193 G CA 0.615 45.699 45.100 -0.026 0.000 0.776 193 G HN 0.523 nan 8.290 nan 0.000 0.542 194 E N 0.106 120.238 120.200 -0.114 0.000 2.112 194 E HA -0.019 4.332 4.350 0.002 0.000 0.190 194 E C 2.003 178.506 176.600 -0.160 0.000 0.979 194 E CA 0.128 56.456 56.400 -0.120 0.000 0.814 194 E CB -0.476 29.156 29.700 -0.113 0.000 0.762 194 E HN 0.460 nan 8.360 nan 0.000 0.460 195 F N 1.761 121.437 119.950 -0.457 0.000 2.069 195 F HA -0.213 4.316 4.527 0.003 0.000 0.298 195 F C 2.162 177.851 175.800 -0.184 0.000 1.113 195 F CA 1.445 59.215 58.000 -0.383 0.000 1.214 195 F CB -0.246 38.456 39.000 -0.497 0.000 0.978 195 F HN -0.080 nan 8.300 nan 0.000 0.474 196 L N 0.113 121.394 121.223 0.096 0.000 2.083 196 L HA -0.226 4.115 4.340 0.002 0.000 0.209 196 L C 2.475 179.318 176.870 -0.045 0.000 1.083 196 L CA 1.716 56.585 54.840 0.048 0.000 0.752 196 L CB -0.726 41.400 42.059 0.111 0.000 0.899 196 L HN 0.133 nan 8.230 nan 0.000 0.433 197 K N 0.697 121.070 120.400 -0.045 0.000 2.103 197 K HA -0.201 4.120 4.320 0.002 0.000 0.207 197 K C 1.948 178.507 176.600 -0.068 0.000 1.048 197 K CA 1.482 57.747 56.287 -0.037 0.000 0.930 197 K CB 0.110 32.593 32.500 -0.028 0.000 0.716 197 K HN 0.170 nan 8.250 nan 0.000 0.444 198 K N -0.486 119.834 120.400 -0.133 0.000 2.365 198 K HA 0.040 4.362 4.320 0.002 0.000 0.197 198 K C 1.392 177.888 176.600 -0.174 0.000 1.042 198 K CA 0.490 56.687 56.287 -0.149 0.000 0.987 198 K CB 0.369 32.756 32.500 -0.188 0.000 0.779 198 K HN -0.082 nan 8.250 nan 0.000 0.484 199 K N 0.798 121.067 120.400 -0.218 0.000 2.374 199 K HA 0.162 4.483 4.320 0.002 0.000 0.196 199 K C 0.274 176.841 176.600 -0.055 0.000 1.023 199 K CA -0.108 56.066 56.287 -0.188 0.000 1.103 199 K CB 0.182 32.508 32.500 -0.291 0.000 0.848 199 K HN 0.163 nan 8.250 nan 0.000 0.528 200 L N 2.477 123.686 121.223 -0.024 0.000 2.601 200 L HA -0.097 4.245 4.340 0.002 0.000 0.277 200 L C -0.113 176.811 176.870 0.090 0.000 1.219 200 L CA 0.917 55.775 54.840 0.031 0.000 0.915 200 L CB 0.044 42.115 42.059 0.020 0.000 1.160 200 L HN 0.282 nan 8.230 nan 0.000 0.494 201 H N 4.451 123.502 119.070 -0.032 0.000 3.085 201 H HA 0.026 4.584 4.556 0.002 0.000 0.356 201 H C 0.179 175.482 175.328 -0.041 0.000 1.178 201 H CA -0.828 55.197 56.048 -0.038 0.000 1.214 201 H CB 1.471 31.209 29.762 -0.041 0.000 1.881 201 H HN 0.593 nan 8.280 nan 0.000 0.538 202 L N 3.648 124.520 121.223 -0.584 0.000 2.230 202 L HA -0.175 4.166 4.340 0.002 0.000 0.217 202 L C 1.858 178.588 176.870 -0.233 0.000 1.090 202 L CA 2.474 57.064 54.840 -0.417 0.000 0.771 202 L CB -0.824 40.950 42.059 -0.474 0.000 0.892 202 L HN 0.552 nan 8.230 nan 0.000 0.438 203 S N -0.760 114.904 115.700 -0.059 0.000 2.603 203 S HA 0.012 4.483 4.470 0.002 0.000 0.220 203 S C 1.088 175.749 174.600 0.103 0.000 0.967 203 S CA 0.689 58.971 58.200 0.137 0.000 0.920 203 S CB -0.609 62.783 63.200 0.321 0.000 0.773 203 S HN 0.892 nan 8.310 nan 0.000 0.529 204 N N -0.938 117.815 118.700 0.089 0.000 1.986 204 N HA 0.047 4.788 4.740 0.002 0.000 0.227 204 N C 1.242 176.783 175.510 0.051 0.000 1.387 204 N CA 0.437 53.524 53.050 0.063 0.000 0.810 204 N CB -1.229 37.302 38.487 0.074 0.000 1.140 204 N HN 0.347 nan 8.380 nan 0.000 0.504 205 C N -1.264 118.050 119.300 0.024 0.000 2.411 205 C HA 0.028 4.489 4.460 0.002 0.000 0.279 205 C C 2.141 177.179 174.990 0.079 0.000 1.288 205 C CA 0.367 59.406 59.018 0.035 0.000 1.764 205 C CB -1.366 26.357 27.740 -0.029 0.000 1.974 205 C HN 0.212 nan 8.230 nan 0.000 0.498 206 V N 2.300 122.239 119.914 0.042 0.000 2.229 206 V HA -0.095 4.027 4.120 0.002 0.000 0.243 206 V C 3.248 179.410 176.094 0.113 0.000 1.042 206 V CA 2.368 64.716 62.300 0.081 0.000 1.000 206 V CB -1.581 30.259 31.823 0.028 0.000 0.637 206 V HN 0.637 nan 8.190 nan 0.000 0.446 207 A N -0.253 122.607 122.820 0.068 0.000 1.948 207 A HA -0.221 4.100 4.320 0.002 0.000 0.220 207 A C 2.182 179.817 177.584 0.085 0.000 1.177 207 A CA 2.189 54.262 52.037 0.060 0.000 0.636 207 A CB -0.631 18.389 19.000 0.033 0.000 0.815 207 A HN 0.543 nan 8.150 nan 0.000 0.449 208 I N -1.882 118.749 120.570 0.103 0.000 2.333 208 I HA -0.187 3.984 4.170 0.002 0.000 0.246 208 I C 2.548 178.746 176.117 0.136 0.000 1.106 208 I CA 1.340 62.709 61.300 0.114 0.000 1.411 208 I CB -0.580 37.483 38.000 0.105 0.000 1.082 208 I HN 0.555 nan 8.210 nan 0.000 0.420 209 H N 0.429 119.554 119.070 0.092 0.000 2.387 209 H HA -0.176 4.381 4.556 0.002 0.000 0.299 209 H C 2.392 177.782 175.328 0.104 0.000 1.090 209 H CA 1.837 57.952 56.048 0.112 0.000 1.332 209 H CB 0.262 30.121 29.762 0.163 0.000 1.386 209 H HN 0.174 nan 8.280 nan 0.000 0.516 210 S N 0.028 115.763 115.700 0.059 0.000 2.365 210 S HA -0.126 4.346 4.470 0.002 0.000 0.225 210 S C 2.463 177.063 174.600 0.000 0.000 1.039 210 S CA 1.340 59.544 58.200 0.006 0.000 1.033 210 S CB -0.244 62.984 63.200 0.048 0.000 0.887 210 S HN 0.388 nan 8.310 nan 0.000 0.447 211 L N 0.837 122.094 121.223 0.057 0.000 2.027 211 L HA -0.036 4.305 4.340 0.002 0.000 0.206 211 L C 2.868 179.807 176.870 0.114 0.000 1.074 211 L CA 1.191 56.110 54.840 0.132 0.000 0.745 211 L CB -0.702 41.484 42.059 0.212 0.000 0.898 211 L HN 0.364 nan 8.230 nan 0.000 0.433 212 A N -1.109 121.748 122.820 0.062 0.000 1.986 212 A HA -0.236 4.085 4.320 0.002 0.000 0.220 212 A C 1.306 178.874 177.584 -0.026 0.000 1.171 212 A CA 1.174 53.232 52.037 0.036 0.000 0.640 212 A CB -0.883 18.128 19.000 0.019 0.000 0.811 212 A HN 0.494 nan 8.150 nan 0.000 0.451 216 T N 1.750 116.271 114.554 -0.056 0.000 2.898 216 T HA -0.219 4.132 4.350 0.002 0.000 0.464 216 T C -0.092 174.609 174.700 0.001 0.000 0.778 216 T CA 0.950 63.011 62.100 -0.064 0.000 2.398 216 T CB -1.051 67.781 68.868 -0.060 0.000 1.647 216 T HN 0.377 nan 8.240 nan 0.000 0.549 217 L N 1.978 123.207 121.223 0.009 0.000 2.709 217 L HA 0.201 4.542 4.340 0.002 0.000 0.236 217 L C 1.785 178.669 176.870 0.023 0.000 1.266 217 L CA -0.590 54.268 54.840 0.029 0.000 0.987 217 L CB 0.592 42.680 42.059 0.049 0.000 1.306 217 L HN 0.481 nan 8.230 nan 0.000 0.467 218 S N 0.113 115.822 115.700 0.014 0.000 2.427 218 S HA -0.372 4.099 4.470 0.002 0.000 0.261 218 S C 1.717 176.339 174.600 0.036 0.000 1.091 218 S CA 1.845 60.058 58.200 0.021 0.000 1.251 218 S CB -0.231 62.979 63.200 0.016 0.000 1.160 218 S HN 0.564 nan 8.310 nan 0.000 0.436 219 Q N 0.626 120.446 119.800 0.034 0.000 1.998 219 Q HA -0.120 4.222 4.340 0.002 0.000 0.209 219 Q C 2.253 178.282 176.000 0.048 0.000 1.002 219 Q CA 1.720 57.545 55.803 0.037 0.000 0.858 219 Q CB -0.960 27.796 28.738 0.030 0.000 0.932 219 Q HN 0.482 nan 8.270 nan 0.000 0.416 220 L N 0.065 121.316 121.223 0.047 0.000 2.043 220 L HA -0.202 4.139 4.340 0.002 0.000 0.212 220 L C 1.960 178.885 176.870 0.092 0.000 1.075 220 L CA 2.361 57.237 54.840 0.060 0.000 0.752 220 L CB -1.127 40.965 42.059 0.054 0.000 0.891 220 L HN 0.249 nan 8.230 nan 0.000 0.432 221 A N -0.411 122.461 122.820 0.087 0.000 1.873 221 A HA -0.227 4.094 4.320 0.002 0.000 0.218 221 A C 2.257 179.965 177.584 0.207 0.000 1.193 221 A CA 2.252 54.369 52.037 0.133 0.000 0.629 221 A CB -1.027 18.017 19.000 0.074 0.000 0.826 221 A HN 0.514 nan 8.150 nan 0.000 0.447 222 L N -0.858 120.444 121.223 0.132 0.000 1.989 222 L HA -0.260 4.081 4.340 0.002 0.000 0.211 222 L C 2.692 179.632 176.870 0.117 0.000 1.071 222 L CA 2.189 57.099 54.840 0.117 0.000 0.749 222 L CB -0.611 41.492 42.059 0.075 0.000 0.890 222 L HN 0.449 nan 8.230 nan 0.000 0.431 223 K N 0.101 120.558 120.400 0.095 0.000 2.044 223 K HA -0.231 4.090 4.320 0.002 0.000 0.210 223 K C 2.124 178.779 176.600 0.092 0.000 1.049 223 K CA 1.674 58.007 56.287 0.075 0.000 0.927 223 K CB -0.166 32.368 32.500 0.056 0.000 0.713 223 K HN 0.315 nan 8.250 nan 0.000 0.443 224 A N 0.590 123.493 122.820 0.139 0.000 1.969 224 A HA -0.063 4.259 4.320 0.002 0.000 0.218 224 A C 2.212 179.887 177.584 0.153 0.000 1.169 224 A CA 1.711 53.845 52.037 0.160 0.000 0.635 224 A CB -0.568 18.582 19.000 0.251 0.000 0.810 224 A HN 0.469 nan 8.150 nan 0.000 0.445 225 A N -0.114 122.830 122.820 0.206 0.000 1.898 225 A HA 0.014 4.335 4.320 0.002 0.000 0.216 225 A C 1.061 178.738 177.584 0.154 0.000 1.181 225 A CA 1.212 53.363 52.037 0.190 0.000 0.620 225 A CB -0.478 18.645 19.000 0.205 0.000 0.819 225 A HN 0.479 nan 8.150 nan 0.000 0.442 229 R N 1.774 122.198 120.500 -0.126 0.000 2.070 229 R HA -0.032 4.309 4.340 0.002 0.000 0.232 229 R C 2.095 178.403 176.300 0.013 0.000 1.138 229 R CA 1.912 58.007 56.100 -0.009 0.000 0.936 229 R CB -0.226 30.110 30.300 0.060 0.000 0.839 229 R HN 0.287 nan 8.270 nan 0.000 0.429 230 R N 0.230 120.727 120.500 -0.005 0.000 2.170 230 R HA -0.073 4.269 4.340 0.002 0.000 0.242 230 R C 0.909 177.229 176.300 0.034 0.000 1.145 230 R CA 1.074 57.184 56.100 0.017 0.000 0.984 230 R CB -0.193 30.105 30.300 -0.005 0.000 0.869 230 R HN 0.336 nan 8.270 nan 0.000 0.455 231 N N -0.240 118.403 118.700 -0.094 0.000 2.282 231 N HA 0.031 4.772 4.740 0.002 0.000 0.240 231 N C 0.420 175.696 175.510 -0.391 0.000 1.182 231 N CA -0.115 52.766 53.050 -0.282 0.000 0.874 231 N CB 0.371 38.673 38.487 -0.307 0.000 1.126 231 N HN 0.084 nan 8.380 nan 0.000 0.516 232 F N 3.044 122.814 119.950 -0.299 0.000 2.091 232 F HA -0.288 4.240 4.527 0.002 0.000 0.299 232 F C 2.760 178.345 175.800 -0.358 0.000 1.103 232 F CA 1.813 59.583 58.000 -0.383 0.000 1.228 232 F CB 0.036 38.844 39.000 -0.320 0.000 0.984 232 F HN 0.311 nan 8.300 nan 0.000 0.477 233 H N -0.590 118.492 119.070 0.019 0.000 2.518 233 H HA -0.088 4.469 4.556 0.002 0.000 0.292 233 H C 1.655 176.913 175.328 -0.117 0.000 1.068 233 H CA 1.370 57.402 56.048 -0.027 0.000 1.275 233 H CB -0.666 29.078 29.762 -0.031 0.000 1.375 233 H HN 0.363 nan 8.280 nan 0.000 0.563 234 K N 0.850 120.888 120.400 -0.604 0.000 2.121 234 K HA 0.016 4.337 4.320 0.002 0.000 0.203 234 K C 2.458 178.829 176.600 -0.382 0.000 1.041 234 K CA 0.998 57.014 56.287 -0.452 0.000 0.969 234 K CB 0.153 32.356 32.500 -0.495 0.000 0.799 234 K HN 0.201 nan 8.250 nan 0.000 0.456 235 V N 0.078 119.685 119.914 -0.513 0.000 2.794 235 V HA -0.185 3.936 4.120 0.002 0.000 0.260 235 V C 1.668 177.400 176.094 -0.603 0.000 1.103 235 V CA 1.520 63.498 62.300 -0.536 0.000 1.125 235 V CB -0.856 30.541 31.823 -0.710 0.000 0.702 235 V HN 0.212 nan 8.190 nan 0.000 0.494 236 I N -0.315 119.895 120.570 -0.599 0.000 2.761 236 I HA -0.098 4.073 4.170 0.002 0.000 0.261 236 I C 2.508 178.617 176.117 -0.014 0.000 1.198 236 I CA 1.010 62.047 61.300 -0.437 0.000 1.482 236 I CB -0.160 37.676 38.000 -0.272 0.000 1.100 236 I HN 0.342 nan 8.210 nan 0.000 0.445 237 Q N 0.148 119.923 119.800 -0.041 0.000 2.376 237 Q HA 0.051 4.393 4.340 0.002 0.000 0.206 237 Q C -0.073 175.975 176.000 0.079 0.000 0.921 237 Q CA 0.527 56.359 55.803 0.049 0.000 0.911 237 Q CB 0.202 28.941 28.738 0.000 0.000 1.032 237 Q HN 0.351 nan 8.270 nan 0.000 0.510 238 D N 0.571 120.987 120.400 0.027 0.000 2.264 238 D HA 0.030 4.671 4.640 0.002 0.000 0.249 238 D C 0.382 176.773 176.300 0.151 0.000 1.070 238 D CA -0.071 53.957 54.000 0.047 0.000 0.912 238 D CB 1.032 41.819 40.800 -0.020 0.000 1.193 238 D HN 0.112 nan 8.370 nan 0.000 0.427 239 E N 0.554 120.853 120.200 0.166 0.000 2.482 239 E HA -0.120 4.231 4.350 0.002 0.000 0.196 239 E C 1.219 177.935 176.600 0.192 0.000 1.047 239 E CA 0.216 56.770 56.400 0.257 0.000 0.869 239 E CB 0.376 30.176 29.700 0.167 0.000 0.836 239 E HN 0.432 nan 8.360 nan 0.000 0.520 240 E N 1.105 121.364 120.200 0.099 0.000 2.031 240 E HA -0.227 4.125 4.350 0.002 0.000 0.193 240 E C 1.640 178.262 176.600 0.038 0.000 0.994 240 E CA 1.047 57.481 56.400 0.058 0.000 0.800 240 E CB -0.380 29.336 29.700 0.027 0.000 0.752 240 E HN 0.232 nan 8.360 nan 0.000 0.447 241 F N 0.045 119.873 119.950 -0.203 0.000 2.147 241 F HA -0.260 4.268 4.527 0.002 0.000 0.301 241 F C 1.252 176.885 175.800 -0.278 0.000 1.084 241 F CA 1.587 59.371 58.000 -0.360 0.000 1.268 241 F CB -0.316 38.275 39.000 -0.681 0.000 1.009 241 F HN 0.144 nan 8.300 nan 0.000 0.486 242 Y N -0.121 120.288 120.300 0.182 0.000 2.519 242 Y HA 0.041 4.592 4.550 0.002 0.000 0.311 242 Y C 2.144 178.103 175.900 0.099 0.000 1.207 242 Y CA 0.761 58.980 58.100 0.198 0.000 1.289 242 Y CB -1.149 37.437 38.460 0.210 0.000 1.059 242 Y HN 0.182 nan 8.280 nan 0.000 0.507 243 T N -3.938 110.690 114.554 0.123 0.000 3.054 243 T HA 0.254 4.605 4.350 0.002 0.000 0.255 243 T C 0.477 175.230 174.700 0.089 0.000 1.035 243 T CA -0.140 62.012 62.100 0.087 0.000 0.941 243 T CB -0.260 68.643 68.868 0.058 0.000 1.026 243 T HN 0.034 nan 8.240 nan 0.000 0.533 244 L N 2.877 124.131 121.223 0.050 0.000 2.482 244 L HA 0.332 4.673 4.340 0.002 0.000 0.273 244 L C -1.780 175.192 176.870 0.171 0.000 1.228 244 L CA -1.897 52.939 54.840 -0.007 0.000 0.827 244 L CB 0.157 42.061 42.059 -0.257 0.000 1.099 244 L HN 0.119 nan 8.230 nan 0.000 0.494 245 P HA 0.016 nan 4.420 nan 0.000 0.279 245 P C 0.444 177.728 177.300 -0.027 0.000 1.252 245 P CA -0.489 62.682 63.100 0.118 0.000 0.811 245 P CB 0.773 32.492 31.700 0.033 0.000 1.035 246 F N 2.976 122.924 119.950 -0.002 0.000 2.063 246 F HA -0.324 4.204 4.527 0.002 0.000 0.298 246 F C 2.464 178.002 175.800 -0.435 0.000 1.109 246 F CA 2.593 60.337 58.000 -0.426 0.000 1.212 246 F CB -1.219 37.394 39.000 -0.645 0.000 0.973 246 F HN 0.548 nan 8.300 nan 0.000 0.480 247 H N -0.984 117.919 119.070 -0.278 0.000 2.457 247 H HA -0.125 4.432 4.556 0.002 0.000 0.297 247 H C 1.863 176.912 175.328 -0.466 0.000 1.092 247 H CA 2.031 57.853 56.048 -0.377 0.000 1.309 247 H CB -0.893 28.830 29.762 -0.066 0.000 1.382 247 H HN 0.452 nan 8.280 nan 0.000 0.535 248 L N -0.127 120.557 121.223 -0.898 0.000 2.102 248 L HA -0.042 4.300 4.340 0.002 0.000 0.202 248 L C 2.196 178.742 176.870 -0.541 0.000 1.076 248 L CA 0.256 54.671 54.840 -0.708 0.000 0.761 248 L CB -0.184 41.501 42.059 -0.625 0.000 0.921 248 L HN 0.278 nan 8.230 nan 0.000 0.444 249 I N 0.186 120.387 120.570 -0.615 0.000 2.194 249 I HA -0.322 3.850 4.170 0.002 0.000 0.246 249 I C 2.723 178.553 176.117 -0.477 0.000 1.093 249 I CA 1.473 62.429 61.300 -0.573 0.000 1.355 249 I CB -1.192 36.131 38.000 -1.129 0.000 1.046 249 I HN 0.398 nan 8.210 nan 0.000 0.413 250 R N 1.079 121.131 120.500 -0.746 0.000 2.070 250 R HA -0.187 4.154 4.340 0.002 0.000 0.233 250 R C 1.785 177.875 176.300 -0.351 0.000 1.137 250 R CA 1.879 57.610 56.100 -0.616 0.000 0.945 250 R CB -0.301 29.456 30.300 -0.906 0.000 0.845 250 R HN 0.303 nan 8.270 nan 0.000 0.430 251 D N -0.350 119.818 120.400 -0.386 0.000 2.158 251 D HA -0.212 4.429 4.640 0.002 0.000 0.197 251 D C 1.791 177.940 176.300 -0.251 0.000 0.995 251 D CA 1.272 55.068 54.000 -0.341 0.000 0.846 251 D CB -0.498 40.010 40.800 -0.486 0.000 0.941 251 D HN 0.403 nan 8.370 nan 0.000 0.456 252 W N 0.845 122.062 121.300 -0.139 0.000 2.381 252 W HA -0.009 4.652 4.660 0.002 0.000 0.301 252 W C 2.311 178.795 176.519 -0.059 0.000 1.205 252 W CA 0.069 57.401 57.345 -0.022 0.000 1.285 252 W CB -0.215 29.326 29.460 0.136 0.000 1.133 252 W HN -0.054 nan 8.180 nan 0.000 0.521 253 L N -0.300 121.003 121.223 0.133 0.000 2.362 253 L HA -0.137 4.204 4.340 0.002 0.000 0.219 253 L C 2.001 178.852 176.870 -0.032 0.000 1.134 253 L CA 0.786 55.632 54.840 0.010 0.000 0.807 253 L CB -0.606 41.429 42.059 -0.041 0.000 0.927 253 L HN -0.133 nan 8.230 nan 0.000 0.447 254 S N -1.679 114.000 115.700 -0.036 0.000 2.528 254 S HA -0.048 4.423 4.470 0.002 0.000 0.219 254 S C 0.457 175.039 174.600 -0.030 0.000 0.985 254 S CA -0.054 58.115 58.200 -0.052 0.000 0.914 254 S CB -0.240 62.913 63.200 -0.078 0.000 0.776 254 S HN 0.340 nan 8.310 nan 0.000 0.526 255 D N 0.953 121.366 120.400 0.021 0.000 2.371 255 D HA 0.194 4.835 4.640 0.002 0.000 0.256 255 D C 0.968 177.269 176.300 0.002 0.000 1.193 255 D CA 0.024 54.057 54.000 0.056 0.000 0.881 255 D CB 0.547 41.500 40.800 0.255 0.000 1.143 255 D HN 0.072 nan 8.370 nan 0.000 0.473 256 L N 3.232 124.449 121.223 -0.010 0.000 2.179 256 L HA -0.014 4.327 4.340 0.002 0.000 0.208 256 L C 1.957 178.806 176.870 -0.036 0.000 1.096 256 L CA 0.481 55.300 54.840 -0.034 0.000 0.779 256 L CB -0.257 41.785 42.059 -0.028 0.000 0.922 256 L HN 0.445 nan 8.230 nan 0.000 0.443 257 E N 1.273 121.472 120.200 -0.002 0.000 2.208 257 E HA -0.014 4.337 4.350 0.002 0.000 0.193 257 E C 1.080 177.671 176.600 -0.016 0.000 0.988 257 E CA 0.147 56.548 56.400 0.003 0.000 0.828 257 E CB -0.337 29.386 29.700 0.039 0.000 0.763 257 E HN 0.557 nan 8.360 nan 0.000 0.478 258 I N 1.472 122.020 120.570 -0.036 0.000 3.017 258 I HA -0.070 4.101 4.170 0.002 0.000 0.310 258 I C 0.343 176.370 176.117 -0.150 0.000 1.220 258 I CA 0.468 61.691 61.300 -0.127 0.000 1.450 258 I CB -0.036 37.677 38.000 -0.478 0.000 1.317 258 I HN -0.187 nan 8.210 nan 0.000 0.570 259 T N 5.345 119.859 114.554 -0.067 0.000 2.801 259 T HA 0.659 5.010 4.350 0.002 0.000 0.306 259 T C -0.277 174.396 174.700 -0.045 0.000 1.020 259 T CA -0.526 61.542 62.100 -0.054 0.000 0.948 259 T CB 0.797 69.663 68.868 -0.004 0.000 0.962 259 T HN 0.844 nan 8.240 nan 0.000 0.465 260 V N 0.647 120.482 119.914 -0.131 0.000 3.102 260 V HA 0.575 4.697 4.120 0.002 0.000 0.312 260 V C 0.187 176.200 176.094 -0.135 0.000 1.135 260 V CA -0.971 61.258 62.300 -0.119 0.000 1.022 260 V CB 2.092 33.805 31.823 -0.183 0.000 1.056 260 V HN 0.621 nan 8.190 nan 0.000 0.436 261 D N 1.413 121.740 120.400 -0.122 0.000 2.123 261 D HA 0.055 4.696 4.640 0.002 0.000 0.200 261 D C 0.940 177.177 176.300 -0.105 0.000 0.976 261 D CA 1.960 55.889 54.000 -0.118 0.000 0.831 261 D CB 0.453 41.190 40.800 -0.105 0.000 0.974 261 D HN 0.885 nan 8.370 nan 0.000 0.469 262 S N -0.749 114.886 115.700 -0.107 0.000 2.556 262 S HA 0.285 4.756 4.470 0.002 0.000 0.271 262 S C 0.476 175.003 174.600 -0.121 0.000 1.135 262 S CA -0.828 57.303 58.200 -0.116 0.000 0.858 262 S CB 2.712 65.831 63.200 -0.134 0.000 1.114 262 S HN -0.210 nan 8.310 nan 0.000 0.468 263 E N 1.050 121.180 120.200 -0.117 0.000 2.204 263 E HA -0.104 4.248 4.350 0.002 0.000 0.194 263 E C 1.178 177.725 176.600 -0.088 0.000 0.989 263 E CA 0.993 57.332 56.400 -0.101 0.000 0.824 263 E CB -0.170 29.479 29.700 -0.086 0.000 0.756 263 E HN 0.747 nan 8.360 nan 0.000 0.477 264 E N 0.368 120.463 120.200 -0.175 0.000 2.130 264 E HA -0.159 4.192 4.350 0.002 0.000 0.196 264 E C 2.153 178.705 176.600 -0.080 0.000 0.998 264 E CA 1.031 57.247 56.400 -0.306 0.000 0.806 264 E CB -0.256 28.998 29.700 -0.742 0.000 0.738 264 E HN 0.075 nan 8.360 nan 0.000 0.459 265 V N 0.819 120.697 119.914 -0.060 0.000 2.295 265 V HA -0.280 3.841 4.120 0.002 0.000 0.246 265 V C 2.266 178.415 176.094 0.093 0.000 1.049 265 V CA 1.684 63.999 62.300 0.025 0.000 1.024 265 V CB -0.745 31.080 31.823 0.003 0.000 0.648 265 V HN 0.276 nan 8.190 nan 0.000 0.447 266 L N -0.834 120.419 121.223 0.051 0.000 2.089 266 L HA -0.246 4.096 4.340 0.002 0.000 0.213 266 L C 2.463 179.435 176.870 0.169 0.000 1.079 266 L CA 2.131 57.015 54.840 0.074 0.000 0.758 266 L CB -0.787 41.264 42.059 -0.013 0.000 0.891 266 L HN 0.404 nan 8.230 nan 0.000 0.433 267 F N 1.121 121.126 119.950 0.093 0.000 2.163 267 F HA -0.150 4.378 4.527 0.002 0.000 0.297 267 F C 2.382 178.336 175.800 0.257 0.000 1.094 267 F CA 1.476 59.590 58.000 0.190 0.000 1.290 267 F CB -0.121 39.038 39.000 0.265 0.000 1.017 267 F HN 0.021 nan 8.300 nan 0.000 0.483 268 E N -0.555 119.758 120.200 0.188 0.000 2.150 268 E HA -0.151 4.201 4.350 0.002 0.000 0.193 268 E C 2.051 178.699 176.600 0.080 0.000 0.985 268 E CA 1.632 58.089 56.400 0.094 0.000 0.814 268 E CB -0.202 29.605 29.700 0.179 0.000 0.752 268 E HN 0.384 nan 8.360 nan 0.000 0.466 269 T N 0.478 115.132 114.554 0.167 0.000 2.737 269 T HA -0.113 4.239 4.350 0.002 0.000 0.265 269 T C 2.100 177.012 174.700 0.353 0.000 1.038 269 T CA 0.977 63.271 62.100 0.324 0.000 1.144 269 T CB -0.208 68.864 68.868 0.340 0.000 0.866 269 T HN -0.020 nan 8.240 nan 0.000 0.434 270 V N 1.718 121.769 119.914 0.227 0.000 2.332 270 V HA -0.146 3.975 4.120 0.002 0.000 0.248 270 V C 2.529 178.796 176.094 0.289 0.000 1.055 270 V CA 1.456 63.912 62.300 0.261 0.000 1.038 270 V CB -0.745 31.163 31.823 0.142 0.000 0.651 270 V HN 0.426 nan 8.190 nan 0.000 0.450 271 L N -0.549 120.723 121.223 0.082 0.000 2.012 271 L HA -0.257 4.085 4.340 0.002 0.000 0.210 271 L C 2.658 179.586 176.870 0.095 0.000 1.073 271 L CA 1.935 56.816 54.840 0.068 0.000 0.748 271 L CB -0.558 41.435 42.059 -0.110 0.000 0.891 271 L HN 0.322 nan 8.230 nan 0.000 0.431 272 K N -1.312 119.121 120.400 0.056 0.000 2.057 272 K HA -0.246 4.075 4.320 0.002 0.000 0.207 272 K C 1.873 178.488 176.600 0.024 0.000 1.049 272 K CA 1.751 57.988 56.287 -0.084 0.000 0.931 272 K CB -0.325 31.952 32.500 -0.372 0.000 0.714 272 K HN 0.291 nan 8.250 nan 0.000 0.440 273 W N 1.298 122.674 121.300 0.126 0.000 2.358 273 W HA -0.225 4.436 4.660 0.002 0.000 0.303 273 W C 1.707 178.328 176.519 0.169 0.000 1.208 273 W CA 1.188 58.682 57.345 0.247 0.000 1.274 273 W CB -0.257 29.387 29.460 0.306 0.000 1.138 273 W HN -0.252 nan 8.180 nan 0.000 0.515 274 V N 0.447 120.544 119.914 0.304 0.000 2.323 274 V HA -0.307 3.815 4.120 0.002 0.000 0.244 274 V C 2.141 178.222 176.094 -0.021 0.000 1.041 274 V CA 2.249 64.633 62.300 0.139 0.000 1.025 274 V CB -0.982 31.038 31.823 0.329 0.000 0.656 274 V HN 0.196 nan 8.190 nan 0.000 0.451 275 Q N -0.532 119.266 119.800 -0.003 0.000 2.439 275 Q HA -0.204 4.137 4.340 0.002 0.000 0.211 275 Q C 2.265 178.213 176.000 -0.087 0.000 0.978 275 Q CA 0.894 56.668 55.803 -0.048 0.000 0.897 275 Q CB -0.174 28.538 28.738 -0.043 0.000 0.956 275 Q HN 0.402 nan 8.270 nan 0.000 0.483 276 R N 1.124 121.547 120.500 -0.128 0.000 2.092 276 R HA -0.025 4.316 4.340 0.002 0.000 0.231 276 R C 0.298 176.514 176.300 -0.140 0.000 1.119 276 R CA 1.059 57.075 56.100 -0.141 0.000 0.970 276 R CB 0.285 30.479 30.300 -0.176 0.000 0.864 276 R HN 0.036 nan 8.270 nan 0.000 0.440 277 N N -0.698 117.895 118.700 -0.178 0.000 2.751 277 N HA 0.130 4.871 4.740 0.002 0.000 0.234 277 N C -0.104 175.336 175.510 -0.118 0.000 1.403 277 N CA 0.562 53.527 53.050 -0.141 0.000 0.747 277 N CB 1.077 39.465 38.487 -0.165 0.000 1.326 277 N HN 0.157 nan 8.380 nan 0.000 0.532 278 A N 2.112 124.883 122.820 -0.082 0.000 1.896 278 A HA -0.246 4.075 4.320 0.002 0.000 0.220 278 A C 1.797 179.349 177.584 -0.052 0.000 1.206 278 A CA 1.588 53.590 52.037 -0.059 0.000 0.647 278 A CB -0.313 18.656 19.000 -0.052 0.000 0.828 278 A HN 0.652 nan 8.150 nan 0.000 0.455 279 E N 0.104 120.273 120.200 -0.052 0.000 2.028 279 E HA -0.247 4.104 4.350 0.002 0.000 0.217 279 E C 1.666 178.238 176.600 -0.047 0.000 1.039 279 E CA 1.922 58.295 56.400 -0.045 0.000 0.882 279 E CB -0.869 28.808 29.700 -0.038 0.000 0.794 279 E HN 0.835 nan 8.360 nan 0.000 0.488 280 E N 0.081 120.257 120.200 -0.039 0.000 2.502 280 E HA 0.021 4.372 4.350 0.002 0.000 0.194 280 E C 1.982 178.593 176.600 0.018 0.000 1.062 280 E CA -0.007 56.382 56.400 -0.019 0.000 0.867 280 E CB 0.178 29.892 29.700 0.025 0.000 0.888 280 E HN 0.152 nan 8.360 nan 0.000 0.510 281 R N 0.285 120.786 120.500 0.003 0.000 2.167 281 R HA 0.079 4.420 4.340 0.002 0.000 0.201 281 R C 1.693 178.114 176.300 0.201 0.000 1.024 281 R CA 0.105 56.282 56.100 0.128 0.000 1.053 281 R CB 0.145 30.343 30.300 -0.169 0.000 0.987 281 R HN 0.079 nan 8.270 nan 0.000 0.493 282 E N 1.419 121.667 120.200 0.080 0.000 2.284 282 E HA -0.224 4.128 4.350 0.002 0.000 0.200 282 E C 1.499 178.152 176.600 0.088 0.000 1.008 282 E CA 1.231 57.684 56.400 0.088 0.000 0.829 282 E CB 0.017 29.712 29.700 -0.009 0.000 0.744 282 E HN 0.344 nan 8.360 nan 0.000 0.491 283 R N -1.003 119.469 120.500 -0.047 0.000 2.313 283 R HA -0.032 4.309 4.340 0.002 0.000 0.199 283 R C 0.990 177.172 176.300 -0.197 0.000 0.958 283 R CA 0.749 56.742 56.100 -0.179 0.000 1.047 283 R CB -0.080 29.998 30.300 -0.369 0.000 0.955 283 R HN 0.268 nan 8.270 nan 0.000 0.481 284 Y N -1.174 119.248 120.300 0.203 0.000 2.462 284 Y HA 0.129 4.680 4.550 0.002 0.000 0.253 284 Y C 1.660 177.781 175.900 0.368 0.000 1.095 284 Y CA -0.696 57.538 58.100 0.222 0.000 1.283 284 Y CB 0.125 38.791 38.460 0.344 0.000 1.138 284 Y HN -0.081 nan 8.280 nan 0.000 0.522 285 F N 2.089 122.273 119.950 0.390 0.000 2.048 285 F HA -0.405 4.124 4.527 0.002 0.000 0.296 285 F C 2.414 178.409 175.800 0.326 0.000 1.109 285 F CA 2.533 60.734 58.000 0.335 0.000 1.214 285 F CB -0.358 38.767 39.000 0.209 0.000 0.963 285 F HN 0.143 nan 8.300 nan 0.000 0.491 286 E N -0.173 120.245 120.200 0.363 0.000 2.097 286 E HA -0.324 4.027 4.350 0.002 0.000 0.196 286 E C 2.254 178.981 176.600 0.213 0.000 1.000 286 E CA 1.686 58.235 56.400 0.249 0.000 0.804 286 E CB -0.458 29.384 29.700 0.236 0.000 0.740 286 E HN 0.697 nan 8.360 nan 0.000 0.454 287 E N -0.070 120.278 120.200 0.248 0.000 2.150 287 E HA -0.153 4.198 4.350 0.002 0.000 0.193 287 E C 2.178 178.899 176.600 0.203 0.000 0.985 287 E CA 0.611 57.159 56.400 0.247 0.000 0.814 287 E CB 0.057 29.962 29.700 0.342 0.000 0.752 287 E HN 0.351 nan 8.360 nan 0.000 0.466 288 L N -0.227 121.116 121.223 0.199 0.000 2.044 288 L HA -0.101 4.240 4.340 0.002 0.000 0.205 288 L C 2.337 179.208 176.870 0.002 0.000 1.075 288 L CA 0.722 55.605 54.840 0.072 0.000 0.747 288 L CB -0.443 41.662 42.059 0.077 0.000 0.903 288 L HN 0.204 nan 8.230 nan 0.000 0.435 289 F N 1.404 121.216 119.950 -0.230 0.000 2.120 289 F HA -0.259 4.269 4.527 0.002 0.000 0.300 289 F C 2.385 178.155 175.800 -0.050 0.000 1.095 289 F CA 1.661 59.529 58.000 -0.220 0.000 1.249 289 F CB -0.155 38.612 39.000 -0.388 0.000 0.995 289 F HN -0.091 nan 8.300 nan 0.000 0.480 290 K N -0.014 120.435 120.400 0.081 0.000 2.442 290 K HA -0.097 4.224 4.320 0.002 0.000 0.198 290 K C 1.813 178.385 176.600 -0.047 0.000 1.044 290 K CA 0.949 57.254 56.287 0.030 0.000 0.948 290 K CB -0.223 32.333 32.500 0.093 0.000 0.762 290 K HN 0.384 nan 8.250 nan 0.000 0.472 291 L N 0.775 121.959 121.223 -0.066 0.000 2.375 291 L HA 0.062 4.403 4.340 0.002 0.000 0.215 291 L C 0.782 177.587 176.870 -0.109 0.000 1.108 291 L CA -0.018 54.778 54.840 -0.073 0.000 0.830 291 L CB -0.112 41.908 42.059 -0.064 0.000 0.959 291 L HN 0.080 nan 8.230 nan 0.000 0.457 292 L N 0.517 121.638 121.223 -0.171 0.000 2.461 292 L HA 0.101 4.442 4.340 0.002 0.000 0.272 292 L C 0.444 177.213 176.870 -0.167 0.000 1.197 292 L CA 0.040 54.774 54.840 -0.177 0.000 0.836 292 L CB 0.223 42.129 42.059 -0.257 0.000 1.105 292 L HN 0.105 nan 8.230 nan 0.000 0.477 293 R N 3.129 123.555 120.500 -0.123 0.000 2.522 293 R HA 0.236 4.577 4.340 0.002 0.000 0.290 293 R C 0.795 177.041 176.300 -0.090 0.000 1.216 293 R CA -0.296 55.742 56.100 -0.102 0.000 1.250 293 R CB 0.482 30.732 30.300 -0.084 0.000 1.143 293 R HN 0.633 nan 8.270 nan 0.000 0.553 294 L N 0.582 121.743 121.223 -0.104 0.000 2.131 294 L HA -0.188 4.153 4.340 0.002 0.000 0.210 294 L C 2.255 179.131 176.870 0.010 0.000 1.092 294 L CA 1.432 56.241 54.840 -0.053 0.000 0.759 294 L CB -0.439 41.584 42.059 -0.059 0.000 0.903 294 L HN 0.542 nan 8.230 nan 0.000 0.435 295 S N -1.691 113.969 115.700 -0.068 0.000 2.537 295 S HA -0.078 4.393 4.470 0.002 0.000 0.240 295 S C 1.036 175.571 174.600 -0.109 0.000 0.981 295 S CA 0.469 58.558 58.200 -0.184 0.000 0.948 295 S CB -0.164 62.923 63.200 -0.188 0.000 0.759 295 S HN 0.342 nan 8.310 nan 0.000 0.531 299 P HA -0.229 nan 4.420 nan 0.000 0.217 299 P C 0.855 178.099 177.300 -0.094 0.000 1.148 299 P CA 1.554 64.482 63.100 -0.286 0.000 0.834 299 P CB 0.225 31.727 31.700 -0.329 0.000 0.783 300 T N -1.934 112.592 114.554 -0.046 0.000 2.622 300 T HA -0.243 4.108 4.350 0.002 0.000 0.266 300 T C 1.658 176.389 174.700 0.052 0.000 1.047 300 T CA 1.403 63.505 62.100 0.004 0.000 1.159 300 T CB -1.376 67.517 68.868 0.042 0.000 0.863 300 T HN 0.096 nan 8.240 nan 0.000 0.422 301 Y N 1.807 122.111 120.300 0.007 0.000 2.181 301 Y HA -0.054 4.497 4.550 0.002 0.000 0.288 301 Y C 2.196 178.100 175.900 0.006 0.000 1.146 301 Y CA 0.969 59.124 58.100 0.091 0.000 1.164 301 Y CB -0.518 37.987 38.460 0.076 0.000 0.982 301 Y HN 0.093 nan 8.280 nan 0.000 0.515 302 L N -0.645 120.646 121.223 0.114 0.000 2.013 302 L HA -0.298 4.043 4.340 0.002 0.000 0.212 302 L C 2.538 179.375 176.870 -0.056 0.000 1.073 302 L CA 2.341 57.192 54.840 0.018 0.000 0.753 302 L CB -1.066 41.015 42.059 0.038 0.000 0.890 302 L HN 0.414 nan 8.230 nan 0.000 0.432 303 T N -3.714 110.801 114.554 -0.065 0.000 3.054 303 T HA -0.112 4.239 4.350 0.002 0.000 0.259 303 T C 1.923 176.534 174.700 -0.149 0.000 1.092 303 T CA 0.339 62.390 62.100 -0.082 0.000 1.121 303 T CB -0.017 68.814 68.868 -0.060 0.000 0.912 303 T HN 0.210 nan 8.240 nan 0.000 0.489 304 R N -0.610 119.748 120.500 -0.236 0.000 2.189 304 R HA 0.123 4.464 4.340 0.002 0.000 0.203 304 R C 1.961 177.859 176.300 -0.670 0.000 1.012 304 R CA 0.611 56.453 56.100 -0.429 0.000 1.015 304 R CB 0.201 30.202 30.300 -0.497 0.000 0.938 304 R HN 0.492 nan 8.270 nan 0.000 0.472 305 H N -1.779 117.094 119.070 -0.329 0.000 2.545 305 H HA 0.131 4.688 4.556 0.002 0.000 0.251 305 H C 1.981 177.130 175.328 -0.298 0.000 0.934 305 H CA 0.683 56.496 56.048 -0.392 0.000 1.116 305 H CB 0.275 29.541 29.762 -0.826 0.000 1.439 305 H HN -0.060 nan 8.280 nan 0.000 0.445 306 V N 1.923 121.640 119.914 -0.329 0.000 2.221 306 V HA -0.212 3.909 4.120 0.002 0.000 0.242 306 V C 2.562 178.635 176.094 -0.034 0.000 1.041 306 V CA 2.107 64.203 62.300 -0.340 0.000 0.995 306 V CB -0.404 31.206 31.823 -0.355 0.000 0.635 306 V HN 0.199 nan 8.190 nan 0.000 0.448 307 K N 0.277 120.658 120.400 -0.031 0.000 2.103 307 K HA -0.178 4.143 4.320 0.002 0.000 0.207 307 K C -0.220 176.383 176.600 0.006 0.000 1.048 307 K CA 1.850 58.142 56.287 0.010 0.000 0.930 307 K CB -0.995 31.504 32.500 -0.003 0.000 0.716 307 K HN 0.421 nan 8.250 nan 0.000 0.444 308 P HA -0.080 nan 4.420 nan 0.000 0.223 308 P C -0.567 176.748 177.300 0.025 0.000 1.151 308 P CA 0.582 63.676 63.100 -0.010 0.000 0.787 308 P CB 0.125 31.800 31.700 -0.042 0.000 0.788 309 E N -0.096 120.152 120.200 0.080 0.000 2.415 309 E HA -0.014 4.338 4.350 0.002 0.000 0.263 309 E C 1.305 177.920 176.600 0.025 0.000 0.995 309 E CA 0.246 56.712 56.400 0.111 0.000 0.915 309 E CB 0.209 30.089 29.700 0.301 0.000 0.951 309 E HN -0.052 nan 8.360 nan 0.000 0.449 310 R N 3.215 123.700 120.500 -0.025 0.000 2.136 310 R HA -0.228 4.114 4.340 0.002 0.000 0.242 310 R C 2.038 178.238 176.300 -0.166 0.000 1.131 310 R CA 2.079 58.130 56.100 -0.082 0.000 0.937 310 R CB -0.548 29.700 30.300 -0.087 0.000 0.863 310 R HN 0.618 nan 8.270 nan 0.000 0.435 311 L N 0.416 121.455 121.223 -0.307 0.000 2.189 311 L HA -0.206 4.136 4.340 0.002 0.000 0.214 311 L C 2.363 178.951 176.870 -0.470 0.000 1.097 311 L CA 0.983 55.435 54.840 -0.647 0.000 0.764 311 L CB -0.400 40.765 42.059 -1.490 0.000 0.900 311 L HN 0.105 nan 8.230 nan 0.000 0.436 312 V N -0.478 119.321 119.914 -0.192 0.000 2.379 312 V HA -0.123 3.998 4.120 0.002 0.000 0.243 312 V C 2.689 178.736 176.094 -0.078 0.000 1.035 312 V CA 1.503 63.743 62.300 -0.099 0.000 1.035 312 V CB -0.603 31.224 31.823 0.008 0.000 0.673 312 V HN 0.426 nan 8.190 nan 0.000 0.457 313 A N 0.592 123.379 122.820 -0.054 0.000 1.902 313 A HA -0.224 4.097 4.320 0.002 0.000 0.217 313 A C 2.018 179.577 177.584 -0.042 0.000 1.181 313 A CA 1.982 53.997 52.037 -0.037 0.000 0.623 313 A CB -0.707 18.275 19.000 -0.030 0.000 0.818 313 A HN 0.623 nan 8.150 nan 0.000 0.443 314 N N 0.054 118.715 118.700 -0.064 0.000 2.381 314 N HA -0.093 4.648 4.740 0.002 0.000 0.182 314 N C 0.181 175.669 175.510 -0.038 0.000 1.025 314 N CA 0.479 53.496 53.050 -0.054 0.000 0.888 314 N CB -0.137 38.305 38.487 -0.075 0.000 0.965 314 N HN 0.420 nan 8.380 nan 0.000 0.438 315 N N 1.676 120.353 118.700 -0.038 0.000 2.469 315 N HA 0.005 4.747 4.740 0.002 0.000 0.253 315 N C 0.852 176.365 175.510 0.005 0.000 0.970 315 N CA -0.058 52.990 53.050 -0.004 0.000 0.940 315 N CB 1.395 39.898 38.487 0.026 0.000 1.128 315 N HN 0.221 nan 8.380 nan 0.000 0.503 316 E N 2.385 122.595 120.200 0.017 0.000 2.110 316 E HA -0.119 4.232 4.350 0.002 0.000 0.193 316 E C 1.185 177.812 176.600 0.044 0.000 0.988 316 E CA 1.024 57.439 56.400 0.025 0.000 0.804 316 E CB -0.098 29.616 29.700 0.023 0.000 0.745 316 E HN 0.287 nan 8.360 nan 0.000 0.458 317 V N 1.136 121.084 119.914 0.057 0.000 2.490 317 V HA -0.290 3.832 4.120 0.002 0.000 0.250 317 V C 2.443 178.606 176.094 0.115 0.000 1.061 317 V CA 1.576 63.926 62.300 0.083 0.000 1.064 317 V CB -0.554 31.326 31.823 0.094 0.000 0.670 317 V HN 0.544 nan 8.190 nan 0.000 0.461 318 C N -0.709 118.638 119.300 0.079 0.000 2.518 318 C HA -0.037 4.424 4.460 0.002 0.000 0.279 318 C C 2.728 177.778 174.990 0.100 0.000 1.279 318 C CA 0.599 59.644 59.018 0.044 0.000 1.703 318 C CB -0.628 26.951 27.740 -0.269 0.000 2.072 318 C HN 0.428 nan 8.230 nan 0.000 0.487 319 V N 1.823 121.763 119.914 0.045 0.000 2.392 319 V HA -0.241 3.880 4.120 0.002 0.000 0.249 319 V C 2.467 178.612 176.094 0.086 0.000 1.059 319 V CA 2.296 64.632 62.300 0.059 0.000 1.051 319 V CB -0.743 31.098 31.823 0.030 0.000 0.658 319 V HN 0.536 nan 8.190 nan 0.000 0.455 320 K N 0.709 121.159 120.400 0.083 0.000 2.009 320 K HA -0.164 4.157 4.320 0.002 0.000 0.210 320 K C 1.984 178.648 176.600 0.105 0.000 1.049 320 K CA 1.821 58.156 56.287 0.081 0.000 0.929 320 K CB -0.662 31.881 32.500 0.073 0.000 0.714 320 K HN 0.380 nan 8.250 nan 0.000 0.440 321 L N 0.149 121.464 121.223 0.153 0.000 2.043 321 L HA -0.225 4.116 4.340 0.002 0.000 0.212 321 L C 2.320 179.291 176.870 0.169 0.000 1.075 321 L CA 1.252 56.199 54.840 0.177 0.000 0.752 321 L CB -0.460 41.769 42.059 0.284 0.000 0.891 321 L HN 0.092 nan 8.230 nan 0.000 0.432 322 V N -0.176 119.864 119.914 0.211 0.000 2.295 322 V HA -0.297 3.824 4.120 0.002 0.000 0.246 322 V C 2.740 178.900 176.094 0.109 0.000 1.049 322 V CA 1.808 64.209 62.300 0.169 0.000 1.024 322 V CB -0.911 31.013 31.823 0.169 0.000 0.648 322 V HN 0.499 nan 8.190 nan 0.000 0.447 323 A N 0.095 122.969 122.820 0.090 0.000 1.883 323 A HA -0.291 4.031 4.320 0.002 0.000 0.217 323 A C 2.007 179.629 177.584 0.062 0.000 1.186 323 A CA 2.173 54.250 52.037 0.066 0.000 0.624 323 A CB -0.727 18.305 19.000 0.053 0.000 0.822 323 A HN 0.596 nan 8.150 nan 0.000 0.444 324 D N 0.066 120.502 120.400 0.061 0.000 2.144 324 D HA -0.077 4.564 4.640 0.002 0.000 0.199 324 D C 2.212 178.534 176.300 0.037 0.000 0.984 324 D CA 1.432 55.458 54.000 0.043 0.000 0.834 324 D CB -0.359 40.464 40.800 0.039 0.000 0.955 324 D HN 0.474 nan 8.370 nan 0.000 0.465 325 A N 1.009 123.861 122.820 0.053 0.000 1.855 325 A HA -0.119 4.202 4.320 0.002 0.000 0.215 325 A C 2.597 180.256 177.584 0.124 0.000 1.191 325 A CA 1.109 53.175 52.037 0.048 0.000 0.613 325 A CB -0.830 18.215 19.000 0.074 0.000 0.829 325 A HN 0.123 nan 8.150 nan 0.000 0.442 326 V N 0.198 120.204 119.914 0.154 0.000 2.392 326 V HA -0.295 3.827 4.120 0.002 0.000 0.249 326 V C 2.507 178.678 176.094 0.130 0.000 1.059 326 V CA 2.389 64.791 62.300 0.169 0.000 1.051 326 V CB -0.759 31.117 31.823 0.088 0.000 0.658 326 V HN 0.744 nan 8.190 nan 0.000 0.455 327 E N -0.119 120.127 120.200 0.076 0.000 2.106 327 E HA -0.251 4.100 4.350 0.002 0.000 0.192 327 E C 2.415 179.038 176.600 0.037 0.000 0.984 327 E CA 1.098 57.528 56.400 0.050 0.000 0.806 327 E CB 0.011 29.731 29.700 0.033 0.000 0.750 327 E HN 0.427 nan 8.360 nan 0.000 0.458 328 R N -0.392 120.113 120.500 0.009 0.000 2.081 328 R HA -0.120 4.221 4.340 0.002 0.000 0.235 328 R C 2.467 178.734 176.300 -0.055 0.000 1.131 328 R CA 1.510 57.581 56.100 -0.050 0.000 0.960 328 R CB -0.194 30.035 30.300 -0.118 0.000 0.856 328 R HN 0.310 nan 8.270 nan 0.000 0.436 329 H N -0.638 118.433 119.070 0.001 0.000 2.319 329 H HA -0.091 4.466 4.556 0.002 0.000 0.299 329 H C 1.862 177.190 175.328 0.000 0.000 1.092 329 H CA 1.799 57.847 56.048 -0.000 0.000 1.302 329 H CB -0.268 29.496 29.762 0.003 0.000 1.373 329 H HN 0.345 nan 8.280 nan 0.000 0.497 330 A N 0.879 123.779 122.820 0.133 0.000 1.930 330 A HA -0.088 4.233 4.320 0.002 0.000 0.217 330 A C 2.751 180.361 177.584 0.043 0.000 1.175 330 A CA 0.932 53.012 52.037 0.072 0.000 0.627 330 A CB -0.739 18.293 19.000 0.053 0.000 0.815 330 A HN 0.276 nan 8.150 nan 0.000 0.443 331 L N -0.499 120.742 121.223 0.031 0.000 2.093 331 L HA -0.152 4.190 4.340 0.002 0.000 0.208 331 L C 2.652 179.526 176.870 0.007 0.000 1.085 331 L CA 1.614 56.461 54.840 0.013 0.000 0.755 331 L CB -0.435 41.624 42.059 0.002 0.000 0.904 331 L HN 0.585 nan 8.230 nan 0.000 0.435 332 R N 0.994 121.497 120.500 0.005 0.000 2.323 332 R HA 0.063 4.405 4.340 0.002 0.000 0.198 332 R C 1.757 178.069 176.300 0.020 0.000 0.988 332 R CA 0.774 56.874 56.100 -0.000 0.000 1.041 332 R CB -0.331 29.955 30.300 -0.023 0.000 0.926 332 R HN 0.162 nan 8.270 nan 0.000 0.476 333 A N 0.895 123.734 122.820 0.032 0.000 2.292 333 A HA -0.091 4.230 4.320 0.002 0.000 0.209 333 A C 0.176 177.770 177.584 0.018 0.000 1.209 333 A CA 1.158 53.214 52.037 0.031 0.000 0.746 333 A CB -0.571 18.448 19.000 0.031 0.000 0.764 333 A HN 0.743 nan 8.150 nan 0.000 0.492 334 E N 0.000 120.208 120.200 0.013 0.000 2.725 334 E HA 0.000 4.351 4.350 0.002 0.000 0.291 334 E CA 0.000 56.404 56.400 0.006 0.000 0.976 334 E CB 0.000 29.703 29.700 0.005 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440