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 1byk_1_A DATA FIRST_RESID 61 DATA SEQUENCE SDKVVAIIVT RLDSLSENLA VQTMLPAFYE QGYDPIMMES QFSPQLVAEH DATA SEQUENCE LGVLKRRNID GVVLFGFTGI TEEMLAHWQS SLVLLARDAK GFASVCYDDE DATA SEQUENCE GAIKILMQRL YDQGHRNISY LGVPHSDVTT GKRRHEAYLA FCKAHKLHPV DATA SEQUENCE AALPGLAMKQ GYENVAKVIT PETTALLCAT DTLALGASKY LQEQRIDTLQ DATA SEQUENCE LASVGNTPLM KFLHPEIVTV DPGYAEAGRQ AACQLIAQVT GRSEPQQIII DATA SEQUENCE PATLS 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.588 174.600 -0.021 0.000 1.055 61 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 61 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 62 D N 2.694 123.082 120.400 -0.019 0.000 2.423 62 D HA 0.197 4.841 4.640 0.006 0.000 0.238 62 D C -0.040 176.232 176.300 -0.048 0.000 1.142 62 D CA 0.677 54.657 54.000 -0.034 0.000 0.884 62 D CB 0.500 41.290 40.800 -0.016 0.000 1.199 62 D HN 0.087 nan 8.370 nan 0.000 0.438 63 K N 1.278 121.609 120.400 -0.114 0.000 2.285 63 K HA 0.407 4.731 4.320 0.006 0.000 0.286 63 K C -1.062 175.517 176.600 -0.035 0.000 1.072 63 K CA -0.477 55.703 56.287 -0.178 0.000 0.913 63 K CB 1.042 33.153 32.500 -0.648 0.000 1.067 63 K HN 0.134 nan 8.250 nan 0.000 0.479 64 V N 3.329 123.296 119.914 0.090 0.000 2.789 64 V HA 0.406 4.530 4.120 0.006 0.000 0.311 64 V C -0.872 175.264 176.094 0.071 0.000 1.073 64 V CA -0.987 61.353 62.300 0.067 0.000 0.921 64 V CB 2.103 33.938 31.823 0.020 0.000 1.009 64 V HN 0.466 nan 8.190 nan 0.000 0.426 65 V N 3.340 123.194 119.914 -0.100 0.000 2.735 65 V HA 0.935 5.059 4.120 0.006 0.000 0.310 65 V C -0.107 175.802 176.094 -0.308 0.000 1.061 65 V CA -0.220 61.906 62.300 -0.289 0.000 0.913 65 V CB 2.021 33.397 31.823 -0.745 0.000 1.005 65 V HN 1.156 nan 8.190 nan 0.000 0.428 66 A N 6.789 129.461 122.820 -0.247 0.000 2.317 66 A HA 0.869 5.192 4.320 0.006 0.000 0.327 66 A C -0.808 176.663 177.584 -0.187 0.000 1.178 66 A CA -0.585 51.328 52.037 -0.208 0.000 0.817 66 A CB 0.858 19.749 19.000 -0.182 0.000 1.189 66 A HN 0.788 nan 8.150 nan 0.000 0.489 67 I N 3.112 123.608 120.570 -0.124 0.000 2.382 67 I HA 0.292 4.466 4.170 0.006 0.000 0.285 67 I C -0.792 175.314 176.117 -0.019 0.000 1.007 67 I CA -0.040 61.256 61.300 -0.007 0.000 1.142 67 I CB 1.364 39.409 38.000 0.075 0.000 1.289 67 I HN 0.488 nan 8.210 nan 0.000 0.453 68 I N 7.706 128.290 120.570 0.022 0.000 2.307 68 I HA 0.213 4.386 4.170 0.006 0.000 0.287 68 I C 0.402 176.545 176.117 0.043 0.000 1.054 68 I CA -0.711 60.579 61.300 -0.017 0.000 1.218 68 I CB 0.754 38.740 38.000 -0.024 0.000 1.398 68 I HN 0.341 nan 8.210 nan 0.000 0.475 69 V N 2.178 121.974 119.914 -0.197 0.000 3.170 69 V HA 0.413 4.537 4.120 0.006 0.000 0.309 69 V C 1.183 177.062 176.094 -0.359 0.000 1.071 69 V CA 0.189 62.157 62.300 -0.553 0.000 1.063 69 V CB 1.282 32.694 31.823 -0.685 0.000 1.123 69 V HN 0.802 nan 8.190 nan 0.000 0.464 70 T N -0.233 114.042 114.554 -0.464 0.000 2.901 70 T HA 0.241 4.595 4.350 0.006 0.000 0.252 70 T C 0.851 175.261 174.700 -0.484 0.000 1.035 70 T CA 0.259 62.002 62.100 -0.595 0.000 1.142 70 T CB -0.111 68.097 68.868 -1.099 0.000 0.869 70 T HN 0.702 nan 8.240 nan 0.000 0.442 71 R N 0.354 120.626 120.500 -0.380 0.000 2.476 71 R HA 0.526 4.870 4.340 0.006 0.000 0.305 71 R C -0.202 175.969 176.300 -0.215 0.000 0.965 71 R CA -0.717 55.244 56.100 -0.231 0.000 0.867 71 R CB 1.591 31.812 30.300 -0.132 0.000 1.176 71 R HN -0.029 nan 8.270 nan 0.000 0.447 72 L N 2.328 123.451 121.223 -0.168 0.000 2.362 72 L HA -0.105 4.239 4.340 0.006 0.000 0.219 72 L C 1.265 178.065 176.870 -0.117 0.000 1.134 72 L CA 1.727 56.480 54.840 -0.147 0.000 0.807 72 L CB -0.399 41.593 42.059 -0.111 0.000 0.927 72 L HN 0.717 nan 8.230 nan 0.000 0.447 73 D N -3.139 117.200 120.400 -0.101 0.000 2.395 73 D HA 0.010 4.654 4.640 0.006 0.000 0.213 73 D C 0.731 176.982 176.300 -0.081 0.000 1.110 73 D CA 0.005 53.958 54.000 -0.078 0.000 0.835 73 D CB 0.058 40.824 40.800 -0.056 0.000 0.965 73 D HN 0.086 nan 8.370 nan 0.000 0.505 74 S N 0.681 116.315 115.700 -0.110 0.000 2.474 74 S HA 0.221 4.694 4.470 0.006 0.000 0.276 74 S C 1.396 175.917 174.600 -0.131 0.000 1.227 74 S CA -0.645 57.487 58.200 -0.114 0.000 1.050 74 S CB 0.372 63.486 63.200 -0.144 0.000 0.939 74 S HN 0.206 nan 8.310 nan 0.000 0.490 75 L N 4.480 125.636 121.223 -0.112 0.000 2.072 75 L HA -0.019 4.324 4.340 0.006 0.000 0.205 75 L C 2.710 179.462 176.870 -0.196 0.000 1.079 75 L CA 0.795 55.569 54.840 -0.111 0.000 0.752 75 L CB -0.802 41.219 42.059 -0.063 0.000 0.906 75 L HN 0.574 nan 8.230 nan 0.000 0.436 76 S N -0.208 115.316 115.700 -0.293 0.000 2.400 76 S HA -0.188 4.286 4.470 0.006 0.000 0.232 76 S C 1.832 176.029 174.600 -0.672 0.000 1.025 76 S CA 1.354 59.128 58.200 -0.710 0.000 0.993 76 S CB -0.183 62.636 63.200 -0.636 0.000 0.808 76 S HN 0.468 nan 8.310 nan 0.000 0.478 77 E N 0.902 120.913 120.200 -0.315 0.000 2.170 77 E HA -0.025 4.329 4.350 0.006 0.000 0.191 77 E C 2.012 178.549 176.600 -0.106 0.000 0.981 77 E CA 0.243 56.544 56.400 -0.165 0.000 0.830 77 E CB -0.197 29.282 29.700 -0.369 0.000 0.775 77 E HN 0.464 nan 8.360 nan 0.000 0.470 78 N N 1.404 120.022 118.700 -0.137 0.000 2.188 78 N HA -0.134 4.610 4.740 0.006 0.000 0.184 78 N C 2.003 177.513 175.510 -0.001 0.000 1.018 78 N CA 0.586 53.596 53.050 -0.067 0.000 0.858 78 N CB 0.073 38.517 38.487 -0.071 0.000 0.989 78 N HN 0.142 nan 8.380 nan 0.000 0.426 79 L N 0.779 121.988 121.223 -0.023 0.000 2.079 79 L HA -0.159 4.185 4.340 0.006 0.000 0.210 79 L C 2.633 179.584 176.870 0.135 0.000 1.081 79 L CA 1.442 56.318 54.840 0.059 0.000 0.752 79 L CB -0.500 41.614 42.059 0.092 0.000 0.896 79 L HN 0.206 nan 8.230 nan 0.000 0.433 80 A N -0.733 122.193 122.820 0.176 0.000 1.968 80 A HA -0.071 4.252 4.320 0.006 0.000 0.217 80 A C 2.274 179.980 177.584 0.203 0.000 1.169 80 A CA 1.128 53.311 52.037 0.243 0.000 0.638 80 A CB -0.510 18.701 19.000 0.352 0.000 0.812 80 A HN 0.194 nan 8.150 nan 0.000 0.446 81 V N -0.062 119.976 119.914 0.208 0.000 2.453 81 V HA -0.263 3.861 4.120 0.006 0.000 0.247 81 V C 2.544 178.709 176.094 0.118 0.000 1.048 81 V CA 1.924 64.331 62.300 0.177 0.000 1.049 81 V CB -0.823 31.072 31.823 0.119 0.000 0.672 81 V HN 0.597 nan 8.190 nan 0.000 0.457 82 Q N 0.241 120.098 119.800 0.094 0.000 2.152 82 Q HA -0.229 4.115 4.340 0.006 0.000 0.206 82 Q C 2.327 178.374 176.000 0.078 0.000 0.985 82 Q CA 2.239 58.090 55.803 0.080 0.000 0.863 82 Q CB -0.272 28.506 28.738 0.066 0.000 0.904 82 Q HN 0.848 nan 8.270 nan 0.000 0.422 83 T N -2.908 111.687 114.554 0.068 0.000 3.065 83 T HA 0.104 4.458 4.350 0.006 0.000 0.252 83 T C 1.705 176.395 174.700 -0.018 0.000 1.099 83 T CA 0.073 62.195 62.100 0.036 0.000 1.063 83 T CB 0.072 68.961 68.868 0.036 0.000 0.948 83 T HN 0.075 nan 8.240 nan 0.000 0.506 84 M N 0.640 120.234 119.600 -0.011 0.000 2.123 84 M HA 0.160 4.644 4.480 0.006 0.000 0.263 84 M C 2.156 178.381 176.300 -0.124 0.000 1.069 84 M CA 1.332 56.550 55.300 -0.136 0.000 1.133 84 M CB -0.445 32.183 32.600 0.047 0.000 1.356 84 M HN 0.248 nan 8.290 nan 0.000 0.415 85 L N -0.244 121.031 121.223 0.086 0.000 1.971 85 L HA -0.219 4.124 4.340 0.006 0.000 0.215 85 L C -0.478 176.501 176.870 0.180 0.000 1.072 85 L CA 1.806 56.728 54.840 0.136 0.000 0.758 85 L CB -2.492 39.683 42.059 0.193 0.000 0.889 85 L HN 0.156 nan 8.230 nan 0.000 0.433 86 P HA -0.209 nan 4.420 nan 0.000 0.215 86 P C 1.532 178.916 177.300 0.140 0.000 1.157 86 P CA 1.985 65.222 63.100 0.229 0.000 0.874 86 P CB -0.051 31.719 31.700 0.117 0.000 0.790 87 A N -1.504 121.302 122.820 -0.023 0.000 1.908 87 A HA -0.213 4.110 4.320 0.006 0.000 0.218 87 A C 1.953 179.494 177.584 -0.071 0.000 1.181 87 A CA 1.649 53.613 52.037 -0.122 0.000 0.627 87 A CB -1.775 17.037 19.000 -0.314 0.000 0.818 87 A HN 0.064 nan 8.150 nan 0.000 0.445 88 F N -1.665 118.294 119.950 0.014 0.000 2.113 88 F HA -0.059 4.469 4.527 0.002 0.000 0.297 88 F C 2.214 178.070 175.800 0.093 0.000 1.103 88 F CA 0.839 58.838 58.000 -0.003 0.000 1.248 88 F CB -1.174 37.745 39.000 -0.133 0.000 0.999 88 F HN 0.262 nan 8.300 nan 0.000 0.475 89 Y N 0.324 120.796 120.300 0.287 0.000 2.165 89 Y HA -0.238 4.313 4.550 0.002 0.000 0.286 89 Y C 2.537 178.525 175.900 0.146 0.000 1.155 89 Y CA 1.690 59.901 58.100 0.185 0.000 1.164 89 Y CB -0.985 37.549 38.460 0.123 0.000 0.978 89 Y HN 0.187 nan 8.280 nan 0.000 0.513 90 E N -0.340 120.031 120.200 0.285 0.000 2.150 90 E HA -0.205 4.149 4.350 0.006 0.000 0.193 90 E C 1.672 178.380 176.600 0.180 0.000 0.985 90 E CA 1.034 57.542 56.400 0.181 0.000 0.814 90 E CB 0.090 29.862 29.700 0.121 0.000 0.752 90 E HN 0.366 nan 8.360 nan 0.000 0.466 91 Q N -0.827 119.121 119.800 0.247 0.000 2.451 91 Q HA 0.053 4.397 4.340 0.006 0.000 0.206 91 Q C 1.079 177.255 176.000 0.293 0.000 0.947 91 Q CA 0.926 56.912 55.803 0.306 0.000 0.937 91 Q CB 1.088 30.071 28.738 0.408 0.000 1.025 91 Q HN 0.476 nan 8.270 nan 0.000 0.511 92 G N 0.290 109.225 108.800 0.226 0.000 2.131 92 G HA2 -0.255 3.708 3.960 0.006 0.000 0.223 92 G HA3 -0.255 3.708 3.960 0.006 0.000 0.223 92 G C -0.573 174.267 174.900 -0.100 0.000 0.990 92 G CA -0.273 44.853 45.100 0.044 0.000 0.671 92 G HN 0.258 nan 8.290 nan 0.000 0.521 93 Y N 0.619 120.973 120.300 0.090 0.000 2.331 93 Y HA 0.564 5.121 4.550 0.012 0.000 0.338 93 Y C 0.158 176.011 175.900 -0.078 0.000 0.992 93 Y CA -1.424 56.676 58.100 0.001 0.000 1.121 93 Y CB 1.559 39.991 38.460 -0.047 0.000 1.184 93 Y HN 0.067 nan 8.280 nan 0.000 0.469 94 D N 5.439 125.862 120.400 0.038 0.000 2.316 94 D HA 0.262 4.906 4.640 0.006 0.000 0.245 94 D C -2.739 173.487 176.300 -0.124 0.000 1.171 94 D CA -2.129 51.854 54.000 -0.027 0.000 0.856 94 D CB 1.144 41.977 40.800 0.054 0.000 1.090 94 D HN 0.165 nan 8.370 nan 0.000 0.476 95 P HA 0.341 nan 4.420 nan 0.000 0.284 95 P C -0.628 176.589 177.300 -0.138 0.000 1.253 95 P CA -0.508 62.439 63.100 -0.255 0.000 0.800 95 P CB 0.816 32.356 31.700 -0.266 0.000 0.961 96 I N -0.972 119.517 120.570 -0.135 0.000 2.608 96 I HA 0.681 4.855 4.170 0.006 0.000 0.295 96 I C -0.675 175.377 176.117 -0.109 0.000 1.049 96 I CA -1.428 59.816 61.300 -0.094 0.000 1.063 96 I CB 2.023 39.973 38.000 -0.083 0.000 1.248 96 I HN 0.054 nan 8.210 nan 0.000 0.424 97 M N 5.533 125.075 119.600 -0.096 0.000 2.528 97 M HA 0.673 5.157 4.480 0.006 0.000 0.318 97 M C -0.533 175.670 176.300 -0.162 0.000 1.195 97 M CA -0.034 55.198 55.300 -0.114 0.000 1.000 97 M CB 1.897 34.441 32.600 -0.094 0.000 1.615 97 M HN 0.679 nan 8.290 nan 0.000 0.469 98 M N 0.519 119.995 119.600 -0.206 0.000 2.569 98 M HA 0.419 4.903 4.480 0.006 0.000 0.279 98 M C -1.301 174.853 176.300 -0.243 0.000 1.253 98 M CA -0.674 54.435 55.300 -0.318 0.000 0.867 98 M CB 2.824 35.090 32.600 -0.558 0.000 1.727 98 M HN 0.553 nan 8.290 nan 0.000 0.467 99 E N 0.105 120.188 120.200 -0.195 0.000 2.222 99 E HA 0.441 4.794 4.350 0.006 0.000 0.267 99 E C -0.202 176.424 176.600 0.042 0.000 0.884 99 E CA -0.179 56.158 56.400 -0.105 0.000 0.764 99 E CB 1.700 31.340 29.700 -0.101 0.000 1.169 99 E HN 0.754 nan 8.360 nan 0.000 0.413 100 S N 3.103 118.777 115.700 -0.043 0.000 2.499 100 S HA -0.029 4.445 4.470 0.006 0.000 0.225 100 S C 0.519 175.006 174.600 -0.189 0.000 1.050 100 S CA -0.084 58.104 58.200 -0.019 0.000 0.928 100 S CB 0.305 63.535 63.200 0.050 0.000 0.803 100 S HN 0.591 nan 8.310 nan 0.000 0.506 101 Q N 0.144 119.749 119.800 -0.325 0.000 2.457 101 Q HA -0.211 4.133 4.340 0.006 0.000 0.283 101 Q C -0.498 175.357 176.000 -0.242 0.000 1.234 101 Q CA 0.923 56.567 55.803 -0.264 0.000 0.877 101 Q CB -2.595 26.091 28.738 -0.088 0.000 1.250 101 Q HN 0.765 nan 8.270 nan 0.000 0.481 102 F N -2.379 117.151 119.950 -0.701 0.000 3.006 102 F HA -0.261 4.271 4.527 0.007 0.000 0.289 102 F C 0.696 176.067 175.800 -0.714 0.000 0.772 102 F CA 1.146 58.400 58.000 -1.244 0.000 1.162 102 F CB -1.957 36.651 39.000 -0.654 0.000 1.382 102 F HN 0.185 nan 8.300 nan 0.000 0.406 103 S N 0.579 116.139 115.700 -0.232 0.000 2.404 103 S HA 0.460 4.934 4.470 0.006 0.000 0.309 103 S C -1.052 173.672 174.600 0.207 0.000 1.076 103 S CA -1.386 56.831 58.200 0.028 0.000 1.095 103 S CB 1.273 64.466 63.200 -0.012 0.000 0.972 103 S HN -0.123 nan 8.310 nan 0.000 0.484 104 P HA -0.179 nan 4.420 nan 0.000 0.216 104 P C 1.591 178.953 177.300 0.104 0.000 1.150 104 P CA 1.046 64.295 63.100 0.249 0.000 0.837 104 P CB 0.098 31.907 31.700 0.180 0.000 0.786 105 Q N -0.708 119.129 119.800 0.060 0.000 2.167 105 Q HA -0.092 4.252 4.340 0.006 0.000 0.202 105 Q C 2.213 178.182 176.000 -0.052 0.000 0.970 105 Q CA 1.199 57.006 55.803 0.006 0.000 0.855 105 Q CB -1.453 27.286 28.738 0.003 0.000 0.911 105 Q HN 0.326 nan 8.270 nan 0.000 0.438 106 L N 0.559 121.735 121.223 -0.078 0.000 2.056 106 L HA -0.121 4.223 4.340 0.006 0.000 0.207 106 L C 2.417 179.066 176.870 -0.368 0.000 1.078 106 L CA 0.696 55.387 54.840 -0.249 0.000 0.749 106 L CB -0.132 41.800 42.059 -0.213 0.000 0.901 106 L HN 0.053 nan 8.230 nan 0.000 0.433 107 V N 0.063 119.924 119.914 -0.088 0.000 2.295 107 V HA -0.311 3.812 4.120 0.006 0.000 0.246 107 V C 2.747 178.829 176.094 -0.021 0.000 1.049 107 V CA 1.797 64.109 62.300 0.020 0.000 1.024 107 V CB -0.842 31.048 31.823 0.111 0.000 0.648 107 V HN 0.540 nan 8.190 nan 0.000 0.447 108 A N -0.798 122.008 122.820 -0.022 0.000 1.978 108 A HA -0.303 4.021 4.320 0.006 0.000 0.220 108 A C 2.241 179.819 177.584 -0.010 0.000 1.170 108 A CA 2.222 54.258 52.037 -0.002 0.000 0.636 108 A CB -0.480 18.523 19.000 0.005 0.000 0.810 108 A HN 0.649 nan 8.150 nan 0.000 0.448 109 E N -1.393 118.762 120.200 -0.075 0.000 2.046 109 E HA -0.183 4.171 4.350 0.006 0.000 0.190 109 E C 1.975 178.572 176.600 -0.005 0.000 0.982 109 E CA 0.847 57.202 56.400 -0.075 0.000 0.800 109 E CB -0.133 29.470 29.700 -0.161 0.000 0.756 109 E HN 0.710 nan 8.360 nan 0.000 0.449 110 H N 0.570 119.637 119.070 -0.006 0.000 2.319 110 H HA -0.135 4.425 4.556 0.007 0.000 0.299 110 H C 2.294 177.607 175.328 -0.026 0.000 1.092 110 H CA 1.223 57.257 56.048 -0.025 0.000 1.302 110 H CB -0.477 29.254 29.762 -0.052 0.000 1.373 110 H HN 0.219 nan 8.280 nan 0.000 0.497 111 L N -0.337 120.939 121.223 0.089 0.000 2.079 111 L HA -0.125 4.218 4.340 0.006 0.000 0.210 111 L C 2.710 179.739 176.870 0.266 0.000 1.081 111 L CA 1.217 56.091 54.840 0.056 0.000 0.752 111 L CB -0.768 41.297 42.059 0.010 0.000 0.896 111 L HN 0.327 nan 8.230 nan 0.000 0.433 112 G N -0.568 108.335 108.800 0.172 0.000 2.394 112 G HA2 -0.151 3.813 3.960 0.006 0.000 0.215 112 G HA3 -0.151 3.813 3.960 0.006 0.000 0.215 112 G C 1.598 176.579 174.900 0.136 0.000 1.165 112 G CA 0.688 45.871 45.100 0.139 0.000 0.784 112 G HN 0.175 nan 8.290 nan 0.000 0.535 113 V N 1.064 121.050 119.914 0.121 0.000 2.343 113 V HA -0.133 3.990 4.120 0.006 0.000 0.247 113 V C 2.906 179.075 176.094 0.125 0.000 1.051 113 V CA 1.394 63.756 62.300 0.103 0.000 1.036 113 V CB -0.423 31.459 31.823 0.099 0.000 0.654 113 V HN 0.332 nan 8.190 nan 0.000 0.451 114 L N -0.349 120.974 121.223 0.166 0.000 2.005 114 L HA -0.188 4.155 4.340 0.006 0.000 0.207 114 L C 2.626 179.705 176.870 0.349 0.000 1.072 114 L CA 1.886 56.854 54.840 0.214 0.000 0.744 114 L CB -0.719 41.420 42.059 0.132 0.000 0.895 114 L HN 0.266 nan 8.230 nan 0.000 0.433 115 K N 0.618 121.309 120.400 0.485 0.000 2.032 115 K HA -0.193 4.131 4.320 0.006 0.000 0.209 115 K C 2.175 178.828 176.600 0.089 0.000 1.048 115 K CA 1.512 57.949 56.287 0.250 0.000 0.927 115 K CB -0.014 32.566 32.500 0.134 0.000 0.712 115 K HN 0.225 nan 8.250 nan 0.000 0.441 116 R N -0.203 120.350 120.500 0.089 0.000 2.316 116 R HA -0.013 4.331 4.340 0.006 0.000 0.202 116 R C 1.431 177.759 176.300 0.047 0.000 1.029 116 R CA 0.565 56.693 56.100 0.046 0.000 1.018 116 R CB 0.073 30.396 30.300 0.038 0.000 0.888 116 R HN 0.105 nan 8.270 nan 0.000 0.471 117 R N 0.293 120.836 120.500 0.071 0.000 2.543 117 R HA 0.137 4.481 4.340 0.006 0.000 0.323 117 R C -0.359 175.980 176.300 0.064 0.000 1.002 117 R CA -0.137 55.998 56.100 0.058 0.000 1.106 117 R CB 0.446 30.779 30.300 0.056 0.000 1.280 117 R HN 0.179 nan 8.270 nan 0.000 0.549 118 N N 1.003 119.744 118.700 0.068 0.000 2.740 118 N HA -0.211 4.533 4.740 0.006 0.000 0.248 118 N C -0.713 174.860 175.510 0.106 0.000 1.062 118 N CA 0.709 53.795 53.050 0.061 0.000 0.704 118 N CB -1.019 37.486 38.487 0.031 0.000 0.968 118 N HN 0.116 nan 8.380 nan 0.000 0.547 119 I N 1.450 122.129 120.570 0.182 0.000 2.598 119 I HA -0.038 4.136 4.170 0.006 0.000 0.284 119 I C 1.681 177.952 176.117 0.256 0.000 1.140 119 I CA 0.227 61.645 61.300 0.197 0.000 1.420 119 I CB 0.492 38.607 38.000 0.192 0.000 1.387 119 I HN 0.073 nan 8.210 nan 0.000 0.553 120 D N 3.592 124.110 120.400 0.196 0.000 2.123 120 D HA 0.026 4.670 4.640 0.006 0.000 0.196 120 D C 0.843 177.277 176.300 0.223 0.000 0.992 120 D CA 1.649 55.775 54.000 0.209 0.000 0.833 120 D CB 0.067 41.045 40.800 0.296 0.000 0.954 120 D HN 0.706 nan 8.370 nan 0.000 0.455 121 G N -1.641 107.260 108.800 0.168 0.000 2.660 121 G HA2 0.538 4.502 3.960 0.006 0.000 0.290 121 G HA3 0.538 4.502 3.960 0.006 0.000 0.290 121 G C -1.842 173.045 174.900 -0.021 0.000 1.432 121 G CA -0.568 44.614 45.100 0.136 0.000 0.807 121 G HN -0.034 nan 8.290 nan 0.000 0.485 122 V N -0.205 119.665 119.914 -0.072 0.000 2.760 122 V HA 0.584 4.708 4.120 0.006 0.000 0.309 122 V C -0.596 175.430 176.094 -0.114 0.000 1.077 122 V CA -0.712 61.462 62.300 -0.210 0.000 0.910 122 V CB 2.007 33.532 31.823 -0.498 0.000 1.008 122 V HN 0.660 nan 8.190 nan 0.000 0.424 123 V N 5.513 125.379 119.914 -0.081 0.000 2.334 123 V HA 0.477 4.601 4.120 0.006 0.000 0.281 123 V C -0.520 175.571 176.094 -0.004 0.000 1.016 123 V CA -0.467 61.821 62.300 -0.020 0.000 0.832 123 V CB 1.446 33.311 31.823 0.070 0.000 0.999 123 V HN 0.647 nan 8.190 nan 0.000 0.439 124 L N 5.975 127.170 121.223 -0.047 0.000 2.305 124 L HA 0.641 4.985 4.340 0.006 0.000 0.284 124 L C -0.735 176.161 176.870 0.043 0.000 1.013 124 L CA -0.007 54.839 54.840 0.009 0.000 0.819 124 L CB 0.980 42.980 42.059 -0.098 0.000 1.227 124 L HN 0.435 nan 8.230 nan 0.000 0.417 125 F N 4.330 124.271 119.950 -0.015 0.000 2.462 125 F HA 0.446 4.977 4.527 0.005 0.000 0.360 125 F C 1.432 177.267 175.800 0.057 0.000 1.134 125 F CA 0.207 58.226 58.000 0.032 0.000 1.148 125 F CB 0.284 39.306 39.000 0.036 0.000 1.147 125 F HN 0.646 nan 8.300 nan 0.000 0.550 126 G N 3.545 112.403 108.800 0.096 0.000 2.606 126 G HA2 0.430 4.394 3.960 0.006 0.000 0.252 126 G HA3 0.430 4.394 3.960 0.006 0.000 0.252 126 G C -1.081 173.906 174.900 0.144 0.000 1.206 126 G CA -0.251 44.820 45.100 -0.048 0.000 0.861 126 G HN 0.583 nan 8.290 nan 0.000 0.561 127 F N -2.691 117.324 119.950 0.108 0.000 2.773 127 F HA 0.553 5.083 4.527 0.006 0.000 0.314 127 F C -0.162 175.718 175.800 0.134 0.000 1.160 127 F CA -1.493 56.621 58.000 0.190 0.000 0.920 127 F CB 0.433 39.644 39.000 0.351 0.000 1.323 127 F HN 0.476 nan 8.300 nan 0.000 0.457 128 T N 1.370 116.142 114.554 0.362 0.000 2.829 128 T HA 0.446 4.800 4.350 0.006 0.000 0.293 128 T C 0.891 175.740 174.700 0.248 0.000 0.970 128 T CA 0.906 63.129 62.100 0.205 0.000 1.168 128 T CB 0.272 69.241 68.868 0.169 0.000 0.911 128 T HN 1.691 nan 8.240 nan 0.000 0.535 129 G N 2.715 111.567 108.800 0.086 0.000 2.367 129 G HA2 -0.147 3.816 3.960 0.006 0.000 0.181 129 G HA3 -0.147 3.816 3.960 0.006 0.000 0.181 129 G C 0.041 174.922 174.900 -0.032 0.000 1.000 129 G CA -0.817 44.338 45.100 0.093 0.000 0.693 129 G HN 0.622 nan 8.290 nan 0.000 0.480 130 I N 3.425 123.868 120.570 -0.211 0.000 2.396 130 I HA 0.376 4.550 4.170 0.006 0.000 0.289 130 I C 1.139 177.157 176.117 -0.164 0.000 1.056 130 I CA 0.297 61.432 61.300 -0.275 0.000 1.365 130 I CB 0.401 38.119 38.000 -0.470 0.000 1.407 130 I HN 0.328 nan 8.210 nan 0.000 0.509 131 T N 1.659 116.145 114.554 -0.113 0.000 2.929 131 T HA 0.385 4.738 4.350 0.006 0.000 0.284 131 T C 0.872 175.518 174.700 -0.091 0.000 1.014 131 T CA -0.720 61.337 62.100 -0.070 0.000 1.051 131 T CB 1.806 70.662 68.868 -0.019 0.000 1.028 131 T HN 0.542 nan 8.240 nan 0.000 0.485 132 E N 0.418 120.589 120.200 -0.049 0.000 2.268 132 E HA -0.104 4.250 4.350 0.006 0.000 0.195 132 E C 1.623 178.263 176.600 0.066 0.000 0.995 132 E CA 0.903 57.298 56.400 -0.010 0.000 0.836 132 E CB -0.047 29.718 29.700 0.107 0.000 0.763 132 E HN 0.727 nan 8.360 nan 0.000 0.491 133 E N 0.491 120.724 120.200 0.054 0.000 2.150 133 E HA -0.145 4.209 4.350 0.006 0.000 0.193 133 E C 1.994 178.662 176.600 0.114 0.000 0.985 133 E CA 1.140 57.590 56.400 0.083 0.000 0.814 133 E CB -0.150 29.588 29.700 0.064 0.000 0.752 133 E HN 0.459 nan 8.360 nan 0.000 0.466 134 M N -0.983 118.663 119.600 0.076 0.000 2.506 134 M HA 0.116 4.600 4.480 0.006 0.000 0.260 134 M C 1.303 177.701 176.300 0.165 0.000 1.104 134 M CA 1.211 56.574 55.300 0.106 0.000 1.112 134 M CB -0.043 32.580 32.600 0.039 0.000 1.401 134 M HN -0.017 nan 8.290 nan 0.000 0.473 135 L N 0.619 121.905 121.223 0.106 0.000 2.592 135 L HA 0.300 4.644 4.340 0.006 0.000 0.227 135 L C 2.725 179.853 176.870 0.431 0.000 1.127 135 L CA -0.079 54.857 54.840 0.159 0.000 0.884 135 L CB -0.585 41.275 42.059 -0.332 0.000 1.065 135 L HN 0.326 nan 8.230 nan 0.000 0.457 136 A N -0.211 122.813 122.820 0.340 0.000 1.986 136 A HA -0.215 4.109 4.320 0.006 0.000 0.220 136 A C 1.829 179.446 177.584 0.055 0.000 1.171 136 A CA 1.351 53.511 52.037 0.204 0.000 0.640 136 A CB -0.685 18.337 19.000 0.036 0.000 0.811 136 A HN 0.501 nan 8.150 nan 0.000 0.451 137 H N -4.036 115.130 119.070 0.161 0.000 2.536 137 H HA 0.068 4.627 4.556 0.006 0.000 0.276 137 H C -0.172 174.981 175.328 -0.291 0.000 1.019 137 H CA 0.315 56.325 56.048 -0.064 0.000 1.159 137 H CB 0.010 29.700 29.762 -0.121 0.000 1.373 137 H HN 0.793 nan 8.280 nan 0.000 0.584 138 W N 0.498 121.919 121.300 0.203 0.000 1.948 138 W HA 0.212 4.874 4.660 0.004 0.000 0.300 138 W C 1.399 178.048 176.519 0.217 0.000 0.890 138 W CA -0.460 56.993 57.345 0.181 0.000 1.799 138 W CB 0.299 29.862 29.460 0.172 0.000 1.073 138 W HN 0.014 nan 8.180 nan 0.000 0.499 139 Q N 0.606 120.566 119.800 0.266 0.000 2.096 139 Q HA -0.231 4.112 4.340 0.006 0.000 0.208 139 Q C 2.073 178.037 176.000 -0.060 0.000 0.993 139 Q CA 2.540 58.316 55.803 -0.045 0.000 0.862 139 Q CB -0.295 28.319 28.738 -0.206 0.000 0.915 139 Q HN 0.272 nan 8.270 nan 0.000 0.416 140 S N -0.984 114.722 115.700 0.011 0.000 2.535 140 S HA 0.071 4.545 4.470 0.006 0.000 0.214 140 S C 1.154 175.806 174.600 0.087 0.000 0.980 140 S CA 0.206 58.414 58.200 0.014 0.000 0.907 140 S CB 0.531 63.721 63.200 -0.016 0.000 0.790 140 S HN 0.221 nan 8.310 nan 0.000 0.510 141 S N 0.785 116.597 115.700 0.186 0.000 2.661 141 S HA 0.638 5.111 4.470 0.006 0.000 0.245 141 S C -0.524 174.275 174.600 0.331 0.000 1.117 141 S CA -0.701 57.648 58.200 0.247 0.000 1.091 141 S CB -0.133 63.224 63.200 0.262 0.000 0.887 141 S HN 0.524 nan 8.310 nan 0.000 0.491 142 L N 0.427 121.809 121.223 0.266 0.000 2.505 142 L HA 0.745 5.089 4.340 0.006 0.000 0.259 142 L C -1.965 174.995 176.870 0.150 0.000 0.952 142 L CA -0.706 54.248 54.840 0.190 0.000 0.840 142 L CB 2.004 44.193 42.059 0.217 0.000 1.358 142 L HN 0.070 nan 8.230 nan 0.000 0.409 143 V N 5.064 125.012 119.914 0.057 0.000 2.483 143 V HA 0.414 4.538 4.120 0.006 0.000 0.297 143 V C -0.275 175.793 176.094 -0.043 0.000 1.027 143 V CA -0.667 61.649 62.300 0.026 0.000 0.855 143 V CB 1.751 33.575 31.823 0.001 0.000 0.995 143 V HN 0.506 nan 8.190 nan 0.000 0.424 144 L N 5.126 126.321 121.223 -0.047 0.000 2.417 144 L HA 0.452 4.796 4.340 0.006 0.000 0.268 144 L C -0.060 176.715 176.870 -0.158 0.000 1.158 144 L CA 0.358 55.133 54.840 -0.108 0.000 0.819 144 L CB 1.265 43.266 42.059 -0.097 0.000 1.112 144 L HN 0.413 nan 8.230 nan 0.000 0.458 145 L N 1.731 122.821 121.223 -0.223 0.000 2.283 145 L HA 0.453 4.797 4.340 0.006 0.000 0.259 145 L C 1.203 177.970 176.870 -0.172 0.000 1.027 145 L CA -0.336 54.303 54.840 -0.335 0.000 0.828 145 L CB 1.572 43.173 42.059 -0.763 0.000 1.380 145 L HN 0.699 nan 8.230 nan 0.000 0.425 146 A N 2.217 125.005 122.820 -0.054 0.000 2.225 146 A HA -0.163 4.160 4.320 0.006 0.000 0.222 146 A C 0.987 178.617 177.584 0.077 0.000 1.170 146 A CA 1.564 53.671 52.037 0.116 0.000 0.672 146 A CB -0.323 18.866 19.000 0.315 0.000 0.802 146 A HN 0.650 nan 8.150 nan 0.000 0.481 147 R N -0.792 119.715 120.500 0.012 0.000 2.836 147 R HA 0.375 4.719 4.340 0.006 0.000 0.269 147 R C -1.434 174.848 176.300 -0.030 0.000 1.010 147 R CA -0.440 55.663 56.100 0.005 0.000 0.930 147 R CB 1.416 31.722 30.300 0.011 0.000 1.218 147 R HN 0.536 nan 8.270 nan 0.000 0.473 148 D N 0.561 120.952 120.400 -0.015 0.000 2.198 148 D HA 0.593 5.237 4.640 0.006 0.000 0.247 148 D C -0.965 175.335 176.300 0.001 0.000 1.010 148 D CA -0.530 53.467 54.000 -0.005 0.000 0.880 148 D CB 2.207 43.012 40.800 0.007 0.000 1.209 148 D HN 0.484 nan 8.370 nan 0.000 0.451 149 A N 1.495 124.339 122.820 0.040 0.000 2.414 149 A HA 0.347 4.671 4.320 0.006 0.000 0.278 149 A C 1.052 178.747 177.584 0.185 0.000 1.228 149 A CA -0.755 51.326 52.037 0.074 0.000 0.857 149 A CB 1.583 20.561 19.000 -0.036 0.000 1.389 149 A HN 0.692 nan 8.150 nan 0.000 0.452 150 K N -0.533 120.016 120.400 0.248 0.000 1.980 150 K HA -0.130 4.193 4.320 0.006 0.000 0.229 150 K C 0.964 177.648 176.600 0.140 0.000 1.026 150 K CA 1.977 58.380 56.287 0.193 0.000 1.055 150 K CB -0.600 32.024 32.500 0.206 0.000 0.741 150 K HN 0.748 nan 8.250 nan 0.000 0.448 151 G N 0.478 109.312 108.800 0.056 0.000 4.637 151 G HA2 0.366 4.330 3.960 0.006 0.000 0.308 151 G HA3 0.366 4.330 3.960 0.006 0.000 0.308 151 G C -1.011 173.651 174.900 -0.396 0.000 1.377 151 G CA -0.501 44.504 45.100 -0.159 0.000 1.176 151 G HN 0.114 nan 8.290 nan 0.000 0.601 152 F N 0.687 120.634 119.950 -0.005 0.000 2.532 152 F HA 0.662 5.193 4.527 0.006 0.000 0.321 152 F C 0.611 176.400 175.800 -0.017 0.000 1.089 152 F CA -1.191 56.806 58.000 -0.004 0.000 0.926 152 F CB 2.118 41.115 39.000 -0.005 0.000 1.168 152 F HN 0.207 nan 8.300 nan 0.000 0.459 153 A N 1.996 124.903 122.820 0.144 0.000 2.477 153 A HA 0.592 4.916 4.320 0.006 0.000 0.246 153 A C -0.190 177.427 177.584 0.055 0.000 1.078 153 A CA 0.093 52.169 52.037 0.065 0.000 0.770 153 A CB -0.106 18.919 19.000 0.040 0.000 1.011 153 A HN 0.865 nan 8.150 nan 0.000 0.494 154 S N 0.276 115.977 115.700 0.003 0.000 2.537 154 S HA 0.607 5.080 4.470 0.006 0.000 0.270 154 S C -1.203 173.345 174.600 -0.087 0.000 1.142 154 S CA -0.688 57.487 58.200 -0.041 0.000 0.870 154 S CB 1.450 64.635 63.200 -0.025 0.000 1.112 154 S HN 0.999 nan 8.310 nan 0.000 0.466 155 V N 1.607 121.432 119.914 -0.148 0.000 2.349 155 V HA 0.461 4.585 4.120 0.006 0.000 0.284 155 V C -0.348 175.555 176.094 -0.319 0.000 1.014 155 V CA -0.507 61.666 62.300 -0.213 0.000 0.826 155 V CB 0.303 31.988 31.823 -0.230 0.000 1.009 155 V HN 1.154 nan 8.190 nan 0.000 0.431 156 C N 3.870 123.006 119.300 -0.274 0.000 2.470 156 C HA 0.747 5.210 4.460 0.006 0.000 0.341 156 C C -0.147 174.642 174.990 -0.335 0.000 1.190 156 C CA -1.045 57.805 59.018 -0.279 0.000 1.904 156 C CB 1.250 28.936 27.740 -0.090 0.000 2.354 156 C HN 0.726 nan 8.230 nan 0.000 0.509 157 Y N -0.004 120.307 120.300 0.018 0.000 2.374 157 Y HA 0.365 4.919 4.550 0.006 0.000 0.322 157 Y C 0.483 176.387 175.900 0.006 0.000 1.275 157 Y CA -0.260 57.845 58.100 0.007 0.000 1.307 157 Y CB 0.446 38.918 38.460 0.021 0.000 1.282 157 Y HN 0.580 nan 8.280 nan 0.000 0.509 158 D N 0.692 121.188 120.400 0.160 0.000 2.485 158 D HA 0.126 4.770 4.640 0.006 0.000 0.221 158 D C 0.030 176.379 176.300 0.082 0.000 1.112 158 D CA -0.090 53.962 54.000 0.087 0.000 0.911 158 D CB 0.200 41.031 40.800 0.051 0.000 1.019 158 D HN 0.450 nan 8.370 nan 0.000 0.516 159 D N 2.380 122.833 120.400 0.088 0.000 2.117 159 D HA -0.148 4.496 4.640 0.006 0.000 0.198 159 D C 1.304 177.633 176.300 0.048 0.000 0.982 159 D CA 0.813 54.856 54.000 0.072 0.000 0.828 159 D CB 0.414 41.263 40.800 0.082 0.000 0.967 159 D HN 0.471 nan 8.370 nan 0.000 0.464 160 E N 0.673 120.897 120.200 0.040 0.000 2.023 160 E HA -0.122 4.232 4.350 0.006 0.000 0.196 160 E C 2.159 178.774 176.600 0.025 0.000 1.003 160 E CA 1.466 57.882 56.400 0.027 0.000 0.809 160 E CB -0.648 29.066 29.700 0.023 0.000 0.755 160 E HN 0.269 nan 8.360 nan 0.000 0.449 161 G N 0.024 108.839 108.800 0.026 0.000 2.422 161 G HA2 -0.246 3.718 3.960 0.006 0.000 0.218 161 G HA3 -0.246 3.718 3.960 0.006 0.000 0.218 161 G C 1.656 176.562 174.900 0.010 0.000 1.146 161 G CA 1.009 46.121 45.100 0.021 0.000 0.769 161 G HN 0.413 nan 8.290 nan 0.000 0.547 162 A N 0.767 123.594 122.820 0.013 0.000 1.940 162 A HA -0.002 4.322 4.320 0.006 0.000 0.219 162 A C 2.317 179.897 177.584 -0.007 0.000 1.176 162 A CA 1.418 53.455 52.037 -0.000 0.000 0.631 162 A CB -0.233 18.767 19.000 0.001 0.000 0.814 162 A HN 0.303 nan 8.150 nan 0.000 0.446 163 I N -0.379 120.192 120.570 0.002 0.000 2.333 163 I HA -0.122 4.052 4.170 0.006 0.000 0.246 163 I C 2.333 178.393 176.117 -0.095 0.000 1.106 163 I CA 1.533 62.826 61.300 -0.012 0.000 1.411 163 I CB -1.109 36.908 38.000 0.027 0.000 1.082 163 I HN 0.444 nan 8.210 nan 0.000 0.420 164 K N 1.506 121.868 120.400 -0.064 0.000 2.032 164 K HA -0.187 4.136 4.320 0.006 0.000 0.209 164 K C 2.161 178.688 176.600 -0.123 0.000 1.048 164 K CA 1.551 57.794 56.287 -0.073 0.000 0.927 164 K CB -0.090 32.436 32.500 0.043 0.000 0.712 164 K HN 0.202 nan 8.250 nan 0.000 0.441 165 I N 1.123 121.657 120.570 -0.060 0.000 2.179 165 I HA -0.313 3.861 4.170 0.006 0.000 0.242 165 I C 2.421 178.489 176.117 -0.082 0.000 1.088 165 I CA 1.118 62.392 61.300 -0.043 0.000 1.357 165 I CB -0.226 37.764 38.000 -0.017 0.000 1.051 165 I HN 0.226 nan 8.210 nan 0.000 0.409 166 L N -0.326 120.839 121.223 -0.098 0.000 2.083 166 L HA -0.231 4.113 4.340 0.006 0.000 0.209 166 L C 2.680 179.441 176.870 -0.181 0.000 1.083 166 L CA 1.123 55.905 54.840 -0.097 0.000 0.752 166 L CB -0.257 41.766 42.059 -0.061 0.000 0.899 166 L HN 0.304 nan 8.230 nan 0.000 0.433 167 M N -1.229 118.138 119.600 -0.388 0.000 2.132 167 M HA -0.170 4.314 4.480 0.006 0.000 0.263 167 M C 2.273 178.177 176.300 -0.661 0.000 1.065 167 M CA 1.470 56.303 55.300 -0.778 0.000 1.122 167 M CB -1.014 30.567 32.600 -1.698 0.000 1.365 167 M HN 0.241 nan 8.290 nan 0.000 0.411 168 Q N -0.005 119.545 119.800 -0.418 0.000 2.030 168 Q HA -0.196 4.148 4.340 0.006 0.000 0.204 168 Q C 2.190 178.253 176.000 0.105 0.000 0.986 168 Q CA 1.675 57.492 55.803 0.023 0.000 0.843 168 Q CB -0.623 28.169 28.738 0.090 0.000 0.904 168 Q HN 0.326 nan 8.270 nan 0.000 0.420 169 R N 0.705 121.225 120.500 0.034 0.000 2.103 169 R HA -0.089 4.255 4.340 0.006 0.000 0.242 169 R C 2.311 178.676 176.300 0.108 0.000 1.142 169 R CA 1.273 57.412 56.100 0.066 0.000 0.960 169 R CB -0.675 29.643 30.300 0.030 0.000 0.858 169 R HN 0.262 nan 8.270 nan 0.000 0.439 170 L N -1.187 120.089 121.223 0.088 0.000 2.093 170 L HA -0.151 4.193 4.340 0.006 0.000 0.208 170 L C 2.101 179.139 176.870 0.280 0.000 1.085 170 L CA 1.266 56.208 54.840 0.171 0.000 0.755 170 L CB -0.524 41.566 42.059 0.051 0.000 0.904 170 L HN 0.240 nan 8.230 nan 0.000 0.435 171 Y N 1.161 121.533 120.300 0.120 0.000 2.163 171 Y HA -0.261 4.293 4.550 0.006 0.000 0.288 171 Y C 2.269 178.251 175.900 0.135 0.000 1.136 171 Y CA 1.638 59.841 58.100 0.172 0.000 1.147 171 Y CB -0.095 38.523 38.460 0.262 0.000 0.987 171 Y HN 0.202 nan 8.280 nan 0.000 0.509 172 D N -0.124 120.430 120.400 0.255 0.000 2.263 172 D HA -0.173 4.471 4.640 0.006 0.000 0.208 172 D C 1.511 177.836 176.300 0.041 0.000 0.971 172 D CA 1.262 55.345 54.000 0.139 0.000 0.867 172 D CB -0.217 40.672 40.800 0.148 0.000 0.929 172 D HN 0.576 nan 8.370 nan 0.000 0.492 173 Q N -0.961 118.870 119.800 0.051 0.000 2.403 173 Q HA 0.235 4.579 4.340 0.006 0.000 0.203 173 Q C 1.130 177.031 176.000 -0.166 0.000 0.932 173 Q CA 0.438 56.234 55.803 -0.011 0.000 0.945 173 Q CB 0.851 29.645 28.738 0.093 0.000 1.045 173 Q HN 0.298 nan 8.270 nan 0.000 0.511 174 G N 0.658 109.352 108.800 -0.176 0.000 2.176 174 G HA2 -0.248 3.715 3.960 0.006 0.000 0.232 174 G HA3 -0.248 3.715 3.960 0.006 0.000 0.232 174 G C -0.312 174.448 174.900 -0.233 0.000 0.986 174 G CA -0.287 44.665 45.100 -0.246 0.000 0.643 174 G HN 0.482 nan 8.290 nan 0.000 0.522 175 H N 0.613 119.657 119.070 -0.042 0.000 2.975 175 H HA 0.483 5.043 4.556 0.006 0.000 0.303 175 H C 1.548 176.903 175.328 0.046 0.000 1.023 175 H CA 0.160 56.217 56.048 0.016 0.000 1.473 175 H CB 0.781 30.573 29.762 0.051 0.000 1.498 175 H HN 0.070 nan 8.280 nan 0.000 0.549 176 R N 2.263 122.864 120.500 0.169 0.000 2.257 176 R HA 0.078 4.422 4.340 0.006 0.000 0.195 176 R C -0.249 176.169 176.300 0.197 0.000 0.921 176 R CA 0.154 56.357 56.100 0.172 0.000 1.069 176 R CB 0.095 30.456 30.300 0.102 0.000 1.115 176 R HN 0.613 nan 8.270 nan 0.000 0.571 177 N N 1.227 120.038 118.700 0.184 0.000 2.678 177 N HA 0.320 5.063 4.740 0.006 0.000 0.231 177 N C -0.936 174.677 175.510 0.172 0.000 1.038 177 N CA -0.079 53.077 53.050 0.176 0.000 0.932 177 N CB 1.006 39.583 38.487 0.150 0.000 1.176 177 N HN -0.049 nan 8.380 nan 0.000 0.511 178 I N 1.311 121.998 120.570 0.194 0.000 2.354 178 I HA 0.253 4.427 4.170 0.006 0.000 0.286 178 I C 0.011 176.293 176.117 0.275 0.000 1.007 178 I CA -0.459 60.959 61.300 0.196 0.000 1.167 178 I CB 1.304 39.431 38.000 0.212 0.000 1.320 178 I HN 0.296 nan 8.210 nan 0.000 0.458 179 S N 4.766 120.569 115.700 0.172 0.000 2.672 179 S HA 0.476 4.950 4.470 0.006 0.000 0.276 179 S C -0.960 173.666 174.600 0.043 0.000 1.207 179 S CA -0.350 57.930 58.200 0.134 0.000 1.002 179 S CB 1.283 64.517 63.200 0.058 0.000 0.998 179 S HN 0.456 nan 8.310 nan 0.000 0.542 180 Y N 1.066 121.190 120.300 -0.294 0.000 2.462 180 Y HA 0.598 5.151 4.550 0.006 0.000 0.346 180 Y C -1.234 174.495 175.900 -0.285 0.000 0.976 180 Y CA -0.904 56.907 58.100 -0.482 0.000 1.044 180 Y CB 0.953 38.705 38.460 -1.180 0.000 1.230 180 Y HN 0.500 nan 8.280 nan 0.000 0.455 181 L N 6.525 127.265 121.223 -0.806 0.000 2.417 181 L HA 0.567 4.911 4.340 0.006 0.000 0.259 181 L C -0.031 176.349 176.870 -0.817 0.000 1.023 181 L CA -0.227 54.258 54.840 -0.592 0.000 0.901 181 L CB 0.655 42.499 42.059 -0.359 0.000 1.227 181 L HN 0.938 nan 8.230 nan 0.000 0.454 182 G N 2.040 110.410 108.800 -0.717 0.000 3.122 182 G HA2 0.658 4.621 3.960 0.006 0.000 0.180 182 G HA3 0.658 4.621 3.960 0.006 0.000 0.180 182 G C -0.793 174.005 174.900 -0.171 0.000 1.279 182 G CA -0.224 44.616 45.100 -0.434 0.000 0.987 182 G HN 0.290 nan 8.290 nan 0.000 0.589 183 V N -1.600 118.287 119.914 -0.045 0.000 3.001 183 V HA 0.806 4.929 4.120 0.006 0.000 0.314 183 V C -2.626 173.487 176.094 0.030 0.000 1.099 183 V CA -2.354 59.927 62.300 -0.032 0.000 0.989 183 V CB 2.264 34.070 31.823 -0.029 0.000 1.040 183 V HN 0.631 nan 8.190 nan 0.000 0.434 184 P HA 0.095 nan 4.420 nan 0.000 0.268 184 P C 0.417 177.822 177.300 0.176 0.000 1.208 184 P CA 0.365 63.498 63.100 0.055 0.000 0.777 184 P CB 0.170 31.861 31.700 -0.014 0.000 0.875 185 H N 0.081 119.157 119.070 0.009 0.000 2.560 185 H HA -0.058 4.502 4.556 0.006 0.000 0.283 185 H C 1.704 177.050 175.328 0.031 0.000 1.028 185 H CA 0.442 56.514 56.048 0.040 0.000 1.221 185 H CB -0.099 29.697 29.762 0.058 0.000 1.363 185 H HN 0.456 nan 8.280 nan 0.000 0.594 186 S N 0.240 116.015 115.700 0.124 0.000 2.382 186 S HA -0.128 4.346 4.470 0.006 0.000 0.228 186 S C 1.102 175.738 174.600 0.061 0.000 1.027 186 S CA 0.675 58.915 58.200 0.067 0.000 0.991 186 S CB -0.003 63.209 63.200 0.019 0.000 0.823 186 S HN 0.389 nan 8.310 nan 0.000 0.469 187 D N 2.038 122.469 120.400 0.051 0.000 2.435 187 D HA 0.192 4.835 4.640 0.006 0.000 0.230 187 D C 1.144 177.486 176.300 0.070 0.000 1.215 187 D CA -0.107 53.924 54.000 0.052 0.000 0.947 187 D CB 0.781 41.595 40.800 0.022 0.000 1.048 187 D HN -0.053 nan 8.370 nan 0.000 0.512 188 V N 3.522 123.483 119.914 0.078 0.000 2.250 188 V HA -0.341 3.783 4.120 0.006 0.000 0.250 188 V C 2.560 178.686 176.094 0.052 0.000 1.060 188 V CA 2.635 64.970 62.300 0.058 0.000 1.030 188 V CB -1.289 30.573 31.823 0.065 0.000 0.643 188 V HN 0.699 nan 8.190 nan 0.000 0.445 189 T N -1.878 112.728 114.554 0.087 0.000 2.623 189 T HA -0.173 4.180 4.350 0.006 0.000 0.254 189 T C 1.819 176.576 174.700 0.095 0.000 1.075 189 T CA 1.894 64.053 62.100 0.098 0.000 1.177 189 T CB -1.125 67.829 68.868 0.144 0.000 0.869 189 T HN 0.423 nan 8.240 nan 0.000 0.403 190 T N 1.148 115.767 114.554 0.109 0.000 2.881 190 T HA 0.119 4.473 4.350 0.006 0.000 0.270 190 T C 1.978 176.736 174.700 0.096 0.000 1.068 190 T CA 1.228 63.387 62.100 0.099 0.000 1.131 190 T CB -0.818 68.104 68.868 0.090 0.000 0.871 190 T HN 0.651 nan 8.240 nan 0.000 0.479 191 G N 0.877 109.726 108.800 0.082 0.000 2.664 191 G HA2 0.063 4.027 3.960 0.006 0.000 0.216 191 G HA3 0.063 4.027 3.960 0.006 0.000 0.216 191 G C 1.368 176.291 174.900 0.038 0.000 1.243 191 G CA 0.156 45.312 45.100 0.093 0.000 0.859 191 G HN 0.339 nan 8.290 nan 0.000 0.574 192 K N -0.044 120.298 120.400 -0.098 0.000 1.965 192 K HA -0.081 4.243 4.320 0.006 0.000 0.214 192 K C 2.763 179.248 176.600 -0.191 0.000 1.046 192 K CA 1.152 57.207 56.287 -0.387 0.000 0.944 192 K CB -0.143 32.189 32.500 -0.281 0.000 0.726 192 K HN -0.036 nan 8.250 nan 0.000 0.441 193 R N 0.697 121.155 120.500 -0.069 0.000 2.133 193 R HA -0.150 4.194 4.340 0.006 0.000 0.245 193 R C 2.329 178.630 176.300 0.003 0.000 1.137 193 R CA 2.046 58.134 56.100 -0.021 0.000 0.947 193 R CB -0.383 29.930 30.300 0.021 0.000 0.865 193 R HN 0.283 nan 8.270 nan 0.000 0.437 194 R N -1.424 119.110 120.500 0.058 0.000 2.092 194 R HA -0.117 4.227 4.340 0.006 0.000 0.231 194 R C 2.322 178.652 176.300 0.049 0.000 1.119 194 R CA 1.470 57.634 56.100 0.106 0.000 0.970 194 R CB -0.498 29.926 30.300 0.205 0.000 0.864 194 R HN 0.524 nan 8.270 nan 0.000 0.440 195 H N 1.128 120.159 119.070 -0.064 0.000 2.333 195 H HA -0.045 4.515 4.556 0.006 0.000 0.302 195 H C 1.482 176.734 175.328 -0.128 0.000 1.075 195 H CA 1.291 57.203 56.048 -0.226 0.000 1.348 195 H CB 0.370 30.168 29.762 0.060 0.000 1.393 195 H HN 0.261 nan 8.280 nan 0.000 0.509 196 E N 0.338 120.429 120.200 -0.181 0.000 2.110 196 E HA -0.122 4.232 4.350 0.006 0.000 0.193 196 E C 2.332 178.852 176.600 -0.132 0.000 0.988 196 E CA 0.635 56.923 56.400 -0.186 0.000 0.804 196 E CB 0.003 29.633 29.700 -0.116 0.000 0.745 196 E HN 0.492 nan 8.360 nan 0.000 0.458 197 A N 0.880 123.651 122.820 -0.081 0.000 1.933 197 A HA -0.208 4.115 4.320 0.006 0.000 0.218 197 A C 2.015 179.575 177.584 -0.040 0.000 1.175 197 A CA 1.289 53.304 52.037 -0.037 0.000 0.628 197 A CB -0.658 18.338 19.000 -0.006 0.000 0.814 197 A HN 0.440 nan 8.150 nan 0.000 0.444 198 Y N 0.405 120.552 120.300 -0.256 0.000 2.200 198 Y HA -0.103 4.450 4.550 0.006 0.000 0.290 198 Y C 1.876 177.659 175.900 -0.194 0.000 1.137 198 Y CA 1.715 59.640 58.100 -0.291 0.000 1.163 198 Y CB -0.289 37.787 38.460 -0.641 0.000 0.988 198 Y HN 0.193 nan 8.280 nan 0.000 0.518 199 L N 0.110 121.142 121.223 -0.318 0.000 2.017 199 L HA -0.208 4.136 4.340 0.006 0.000 0.208 199 L C 2.857 179.594 176.870 -0.221 0.000 1.073 199 L CA 1.245 55.887 54.840 -0.330 0.000 0.745 199 L CB -1.103 40.803 42.059 -0.255 0.000 0.894 199 L HN 0.370 nan 8.230 nan 0.000 0.432 200 A N -0.382 122.356 122.820 -0.137 0.000 1.940 200 A HA -0.285 4.038 4.320 0.006 0.000 0.219 200 A C 2.164 179.714 177.584 -0.056 0.000 1.176 200 A CA 1.712 53.703 52.037 -0.077 0.000 0.631 200 A CB -0.825 18.150 19.000 -0.041 0.000 0.814 200 A HN 0.419 nan 8.150 nan 0.000 0.446 201 F N -0.147 119.674 119.950 -0.216 0.000 2.206 201 F HA -0.160 4.371 4.527 0.006 0.000 0.298 201 F C 2.464 178.123 175.800 -0.235 0.000 1.090 201 F CA 1.556 59.412 58.000 -0.239 0.000 1.323 201 F CB -0.342 38.467 39.000 -0.318 0.000 1.028 201 F HN 0.299 nan 8.300 nan 0.000 0.492 202 C N 0.372 119.596 119.300 -0.125 0.000 2.446 202 C HA -0.137 4.326 4.460 0.006 0.000 0.277 202 C C 2.668 177.596 174.990 -0.104 0.000 1.275 202 C CA 1.329 60.259 59.018 -0.145 0.000 1.727 202 C CB -0.941 26.623 27.740 -0.293 0.000 2.010 202 C HN 0.455 nan 8.230 nan 0.000 0.486 203 K N 2.073 122.405 120.400 -0.114 0.000 1.991 203 K HA -0.122 4.201 4.320 0.006 0.000 0.212 203 K C 2.042 178.588 176.600 -0.090 0.000 1.049 203 K CA 2.277 58.515 56.287 -0.082 0.000 0.932 203 K CB -0.710 31.742 32.500 -0.080 0.000 0.717 203 K HN 0.332 nan 8.250 nan 0.000 0.441 204 A N -0.054 122.699 122.820 -0.112 0.000 1.908 204 A HA -0.151 4.173 4.320 0.006 0.000 0.218 204 A C 1.243 178.674 177.584 -0.255 0.000 1.181 204 A CA 1.927 53.868 52.037 -0.161 0.000 0.627 204 A CB -0.835 18.070 19.000 -0.158 0.000 0.818 204 A HN 0.591 nan 8.150 nan 0.000 0.445 205 H N 0.271 119.097 119.070 -0.407 0.000 2.537 205 H HA 0.159 4.719 4.556 0.006 0.000 0.295 205 H C 0.154 175.401 175.328 -0.134 0.000 1.054 205 H CA 0.253 56.084 56.048 -0.361 0.000 1.156 205 H CB -0.029 29.327 29.762 -0.677 0.000 1.468 205 H HN 0.563 nan 8.280 nan 0.000 0.551 206 K N 0.489 120.878 120.400 -0.019 0.000 3.602 206 K HA -0.236 4.087 4.320 0.006 0.000 0.274 206 K C -1.114 175.530 176.600 0.073 0.000 0.864 206 K CA 0.612 56.909 56.287 0.017 0.000 0.682 206 K CB -2.371 30.133 32.500 0.007 0.000 1.576 206 K HN 0.424 nan 8.250 nan 0.000 0.447 207 L N 0.641 121.910 121.223 0.076 0.000 2.334 207 L HA 0.359 4.703 4.340 0.006 0.000 0.270 207 L C 0.412 177.356 176.870 0.124 0.000 1.018 207 L CA -1.351 53.562 54.840 0.122 0.000 0.811 207 L CB 1.183 43.323 42.059 0.134 0.000 1.271 207 L HN 0.306 nan 8.230 nan 0.000 0.443 208 H N 3.422 122.529 119.070 0.062 0.000 2.761 208 H HA 0.284 4.844 4.556 0.006 0.000 0.284 208 H C -2.283 173.100 175.328 0.092 0.000 1.105 208 H CA -1.930 54.156 56.048 0.063 0.000 1.352 208 H CB 0.674 30.477 29.762 0.067 0.000 1.423 208 H HN 0.170 nan 8.280 nan 0.000 0.464 209 P HA 0.070 nan 4.420 nan 0.000 0.276 209 P C -1.059 176.149 177.300 -0.154 0.000 1.243 209 P CA -0.268 62.773 63.100 -0.098 0.000 0.768 209 P CB 1.358 33.032 31.700 -0.044 0.000 0.856 210 V N 3.001 122.972 119.914 0.095 0.000 2.419 210 V HA 0.643 4.767 4.120 0.006 0.000 0.287 210 V C 0.191 176.356 176.094 0.119 0.000 1.017 210 V CA -0.563 61.772 62.300 0.058 0.000 0.844 210 V CB 1.157 33.017 31.823 0.062 0.000 1.011 210 V HN 0.833 nan 8.190 nan 0.000 0.429 211 A N 3.726 126.614 122.820 0.112 0.000 2.479 211 A HA 1.072 5.396 4.320 0.006 0.000 0.296 211 A C -0.488 177.101 177.584 0.008 0.000 1.121 211 A CA -0.343 51.750 52.037 0.094 0.000 0.743 211 A CB 2.177 21.333 19.000 0.259 0.000 1.323 211 A HN 1.600 nan 8.150 nan 0.000 0.415 212 A N 0.483 123.269 122.820 -0.057 0.000 2.459 212 A HA 0.643 4.967 4.320 0.006 0.000 0.296 212 A C -1.293 176.201 177.584 -0.151 0.000 1.039 212 A CA -0.327 51.647 52.037 -0.105 0.000 0.698 212 A CB 0.749 19.680 19.000 -0.115 0.000 1.261 212 A HN 0.914 nan 8.150 nan 0.000 0.405 213 L N 4.138 125.271 121.223 -0.149 0.000 2.679 213 L HA 0.318 4.661 4.340 0.006 0.000 0.238 213 L C -1.560 175.239 176.870 -0.117 0.000 1.330 213 L CA -1.509 53.243 54.840 -0.147 0.000 0.935 213 L CB 1.096 43.060 42.059 -0.158 0.000 1.243 213 L HN 0.606 nan 8.230 nan 0.000 0.484 214 P HA -0.000 nan 4.420 nan 0.000 0.212 214 P C 0.732 177.979 177.300 -0.088 0.000 1.180 214 P CA 1.224 64.264 63.100 -0.100 0.000 0.906 214 P CB 0.781 32.418 31.700 -0.105 0.000 0.782 215 G N -1.622 107.123 108.800 -0.091 0.000 2.404 215 G HA2 0.136 4.100 3.960 0.006 0.000 0.253 215 G HA3 0.136 4.100 3.960 0.006 0.000 0.253 215 G C -0.040 174.813 174.900 -0.079 0.000 1.253 215 G CA -0.308 44.742 45.100 -0.084 0.000 0.917 215 G HN 0.138 nan 8.290 nan 0.000 0.480 216 L N 1.145 122.324 121.223 -0.073 0.000 2.354 216 L HA 0.440 4.784 4.340 0.006 0.000 0.212 216 L C 1.984 178.829 176.870 -0.040 0.000 1.091 216 L CA 0.862 55.671 54.840 -0.053 0.000 0.828 216 L CB -0.307 41.727 42.059 -0.042 0.000 0.973 216 L HN 0.677 nan 8.230 nan 0.000 0.461 217 A N 0.189 122.985 122.820 -0.041 0.000 2.498 217 A HA -0.035 4.289 4.320 0.006 0.000 0.239 217 A C 1.301 178.872 177.584 -0.022 0.000 1.068 217 A CA 0.020 52.041 52.037 -0.028 0.000 0.766 217 A CB 0.321 19.306 19.000 -0.026 0.000 1.003 217 A HN 0.321 nan 8.150 nan 0.000 0.497 218 M N 1.836 121.427 119.600 -0.014 0.000 2.086 218 M HA -0.203 4.281 4.480 0.006 0.000 0.261 218 M C 2.183 178.496 176.300 0.021 0.000 1.067 218 M CA 2.436 57.733 55.300 -0.004 0.000 1.116 218 M CB -0.301 32.294 32.600 -0.009 0.000 1.348 218 M HN 0.894 nan 8.290 nan 0.000 0.407 219 K N -0.530 119.881 120.400 0.019 0.000 2.147 219 K HA -0.198 4.126 4.320 0.006 0.000 0.205 219 K C 1.678 178.333 176.600 0.090 0.000 1.049 219 K CA 1.535 57.861 56.287 0.067 0.000 0.936 219 K CB -0.579 31.941 32.500 0.033 0.000 0.722 219 K HN 0.538 nan 8.250 nan 0.000 0.446 220 Q N 0.702 120.515 119.800 0.022 0.000 2.170 220 Q HA -0.084 4.260 4.340 0.006 0.000 0.203 220 Q C 2.364 178.342 176.000 -0.037 0.000 0.976 220 Q CA 1.469 57.262 55.803 -0.015 0.000 0.858 220 Q CB -0.221 28.491 28.738 -0.042 0.000 0.907 220 Q HN 0.650 nan 8.270 nan 0.000 0.433 221 G N -0.074 108.713 108.800 -0.022 0.000 2.403 221 G HA2 -0.278 3.685 3.960 0.006 0.000 0.216 221 G HA3 -0.278 3.685 3.960 0.006 0.000 0.216 221 G C 1.181 176.061 174.900 -0.032 0.000 1.154 221 G CA 0.475 45.544 45.100 -0.052 0.000 0.784 221 G HN 0.384 nan 8.290 nan 0.000 0.538 222 Y N 1.478 121.730 120.300 -0.079 0.000 2.224 222 Y HA -0.077 4.477 4.550 0.006 0.000 0.289 222 Y C 2.592 178.410 175.900 -0.137 0.000 1.146 222 Y CA 2.180 60.248 58.100 -0.053 0.000 1.182 222 Y CB -0.008 38.456 38.460 0.006 0.000 0.983 222 Y HN 0.359 nan 8.280 nan 0.000 0.524 223 E N -0.339 119.748 120.200 -0.189 0.000 2.051 223 E HA -0.133 4.221 4.350 0.006 0.000 0.189 223 E C 1.402 177.795 176.600 -0.345 0.000 0.979 223 E CA 1.186 57.405 56.400 -0.301 0.000 0.803 223 E CB -0.151 29.491 29.700 -0.096 0.000 0.761 223 E HN 0.498 nan 8.360 nan 0.000 0.451 224 N N 0.309 118.859 118.700 -0.249 0.000 2.461 224 N HA -0.052 4.692 4.740 0.006 0.000 0.188 224 N C 1.352 176.700 175.510 -0.271 0.000 1.134 224 N CA 0.026 52.937 53.050 -0.231 0.000 0.878 224 N CB 0.529 38.920 38.487 -0.161 0.000 0.972 224 N HN -0.043 nan 8.380 nan 0.000 0.456 225 V N 0.608 120.303 119.914 -0.365 0.000 2.358 225 V HA -0.146 3.978 4.120 0.006 0.000 0.246 225 V C 2.019 177.906 176.094 -0.346 0.000 1.047 225 V CA 1.907 64.008 62.300 -0.332 0.000 1.035 225 V CB -0.674 30.960 31.823 -0.316 0.000 0.658 225 V HN 0.322 nan 8.190 nan 0.000 0.452 226 A N -0.102 122.377 122.820 -0.569 0.000 1.986 226 A HA -0.266 4.058 4.320 0.006 0.000 0.220 226 A C 2.157 179.642 177.584 -0.165 0.000 1.171 226 A CA 2.164 53.980 52.037 -0.369 0.000 0.640 226 A CB -0.556 18.177 19.000 -0.445 0.000 0.811 226 A HN 0.683 nan 8.150 nan 0.000 0.451 227 K N -0.333 119.965 120.400 -0.170 0.000 2.211 227 K HA -0.053 4.271 4.320 0.006 0.000 0.203 227 K C 1.393 177.958 176.600 -0.058 0.000 1.050 227 K CA 1.470 57.699 56.287 -0.098 0.000 0.945 227 K CB -0.233 32.206 32.500 -0.102 0.000 0.732 227 K HN 0.558 nan 8.250 nan 0.000 0.451 228 V N -1.243 118.630 119.914 -0.069 0.000 3.542 228 V HA 0.192 4.316 4.120 0.006 0.000 0.296 228 V C 0.388 176.481 176.094 -0.002 0.000 1.364 228 V CA -0.182 62.100 62.300 -0.029 0.000 1.118 228 V CB -0.212 31.584 31.823 -0.046 0.000 0.972 228 V HN 0.023 nan 8.190 nan 0.000 0.430 229 I N 3.966 124.534 120.570 -0.004 0.000 2.256 229 I HA 0.294 4.467 4.170 0.006 0.000 0.294 229 I C 0.955 177.097 176.117 0.042 0.000 1.127 229 I CA 0.497 61.813 61.300 0.027 0.000 1.247 229 I CB 0.081 38.106 38.000 0.042 0.000 1.460 229 I HN 0.448 nan 8.210 nan 0.000 0.511 230 T N 3.562 118.150 114.554 0.057 0.000 2.874 230 T HA 0.374 4.728 4.350 0.006 0.000 0.281 230 T C -1.608 173.129 174.700 0.061 0.000 0.994 230 T CA -1.521 60.618 62.100 0.065 0.000 1.015 230 T CB 1.496 70.420 68.868 0.093 0.000 1.028 230 T HN 0.205 nan 8.240 nan 0.000 0.523 231 P HA -0.025 nan 4.420 nan 0.000 0.218 231 P C 0.900 178.231 177.300 0.053 0.000 1.148 231 P CA 0.926 64.054 63.100 0.047 0.000 0.822 231 P CB 0.049 31.772 31.700 0.038 0.000 0.784 232 E N -1.857 118.380 120.200 0.063 0.000 2.385 232 E HA 0.013 4.367 4.350 0.006 0.000 0.194 232 E C 0.455 177.107 176.600 0.086 0.000 1.013 232 E CA 0.373 56.815 56.400 0.069 0.000 0.866 232 E CB -1.009 28.733 29.700 0.071 0.000 0.832 232 E HN 0.089 nan 8.360 nan 0.000 0.500 233 T N 1.084 115.693 114.554 0.091 0.000 2.871 233 T HA 0.023 4.377 4.350 0.006 0.000 0.296 233 T C 0.819 175.577 174.700 0.097 0.000 0.998 233 T CA 0.769 62.928 62.100 0.098 0.000 1.162 233 T CB 0.785 69.703 68.868 0.084 0.000 0.947 233 T HN 0.200 nan 8.240 nan 0.000 0.536 234 T N 1.038 115.667 114.554 0.126 0.000 2.978 234 T HA 0.508 4.861 4.350 0.006 0.000 0.248 234 T C 0.592 175.335 174.700 0.072 0.000 1.018 234 T CA -0.097 62.106 62.100 0.171 0.000 1.026 234 T CB 0.557 69.630 68.868 0.341 0.000 1.032 234 T HN 0.702 nan 8.240 nan 0.000 0.485 235 A N 0.922 123.726 122.820 -0.026 0.000 2.498 235 A HA 0.852 5.176 4.320 0.006 0.000 0.298 235 A C -1.807 175.738 177.584 -0.064 0.000 1.075 235 A CA -0.746 51.178 52.037 -0.188 0.000 0.714 235 A CB 1.472 20.186 19.000 -0.477 0.000 1.299 235 A HN 0.343 nan 8.150 nan 0.000 0.407 236 L N 2.090 123.267 121.223 -0.078 0.000 2.404 236 L HA 0.591 4.935 4.340 0.006 0.000 0.272 236 L C -1.510 175.322 176.870 -0.064 0.000 0.980 236 L CA -0.597 54.213 54.840 -0.051 0.000 0.836 236 L CB 1.306 43.330 42.059 -0.059 0.000 1.238 236 L HN 0.773 nan 8.230 nan 0.000 0.408 237 L N 5.194 126.396 121.223 -0.035 0.000 2.264 237 L HA 0.482 4.825 4.340 0.006 0.000 0.289 237 L C -1.031 175.734 176.870 -0.175 0.000 1.044 237 L CA -0.391 54.433 54.840 -0.027 0.000 0.807 237 L CB 0.999 43.135 42.059 0.127 0.000 1.192 237 L HN 0.735 nan 8.230 nan 0.000 0.425 238 C N 4.025 123.216 119.300 -0.181 0.000 2.329 238 C HA 0.402 4.866 4.460 0.006 0.000 0.329 238 C C 1.632 176.485 174.990 -0.227 0.000 1.275 238 C CA -0.538 58.313 59.018 -0.277 0.000 1.726 238 C CB 0.951 28.582 27.740 -0.181 0.000 2.291 238 C HN 0.997 nan 8.230 nan 0.000 0.514 239 A N 2.771 125.387 122.820 -0.341 0.000 2.024 239 A HA 0.038 4.362 4.320 0.006 0.000 0.220 239 A C 1.132 178.686 177.584 -0.050 0.000 1.164 239 A CA 2.118 54.077 52.037 -0.130 0.000 0.643 239 A CB -0.422 18.508 19.000 -0.117 0.000 0.806 239 A HN 0.986 nan 8.150 nan 0.000 0.451 240 T N -5.855 108.654 114.554 -0.074 0.000 2.883 240 T HA 0.507 4.860 4.350 0.006 0.000 0.296 240 T C -0.160 174.522 174.700 -0.029 0.000 1.117 240 T CA -0.132 61.953 62.100 -0.025 0.000 1.006 240 T CB 1.416 70.274 68.868 -0.017 0.000 1.191 240 T HN -0.060 nan 8.240 nan 0.000 0.508 241 D N 0.866 121.269 120.400 0.004 0.000 2.149 241 D HA 0.024 4.668 4.640 0.006 0.000 0.201 241 D C 2.104 178.400 176.300 -0.006 0.000 0.972 241 D CA 1.507 55.511 54.000 0.007 0.000 0.835 241 D CB -0.492 40.332 40.800 0.040 0.000 0.966 241 D HN 0.705 nan 8.370 nan 0.000 0.476 242 T N 0.781 115.331 114.554 -0.007 0.000 2.720 242 T HA -0.111 4.243 4.350 0.006 0.000 0.268 242 T C 2.123 176.808 174.700 -0.025 0.000 1.037 242 T CA 0.674 62.767 62.100 -0.011 0.000 1.144 242 T CB -0.289 68.570 68.868 -0.014 0.000 0.864 242 T HN 0.134 nan 8.240 nan 0.000 0.444 243 L N 0.586 121.780 121.223 -0.047 0.000 2.056 243 L HA -0.066 4.278 4.340 0.006 0.000 0.207 243 L C 3.053 179.881 176.870 -0.070 0.000 1.078 243 L CA 1.163 55.961 54.840 -0.070 0.000 0.749 243 L CB -0.654 41.334 42.059 -0.117 0.000 0.901 243 L HN 0.253 nan 8.230 nan 0.000 0.433 244 A N -0.019 122.756 122.820 -0.075 0.000 1.933 244 A HA -0.165 4.159 4.320 0.006 0.000 0.218 244 A C 2.239 179.767 177.584 -0.094 0.000 1.175 244 A CA 1.370 53.353 52.037 -0.089 0.000 0.628 244 A CB -0.621 18.328 19.000 -0.085 0.000 0.814 244 A HN 0.364 nan 8.150 nan 0.000 0.444 245 L N -0.937 120.254 121.223 -0.053 0.000 2.093 245 L HA -0.090 4.254 4.340 0.006 0.000 0.208 245 L C 2.804 179.676 176.870 0.003 0.000 1.085 245 L CA 0.975 55.798 54.840 -0.027 0.000 0.755 245 L CB -0.664 41.412 42.059 0.028 0.000 0.904 245 L HN 0.499 nan 8.230 nan 0.000 0.435 246 G N -0.539 108.271 108.800 0.017 0.000 2.414 246 G HA2 -0.219 3.745 3.960 0.006 0.000 0.215 246 G HA3 -0.219 3.745 3.960 0.006 0.000 0.215 246 G C 1.766 176.751 174.900 0.141 0.000 1.188 246 G CA 0.699 45.846 45.100 0.078 0.000 0.783 246 G HN 0.436 nan 8.290 nan 0.000 0.537 247 A N 0.488 123.338 122.820 0.050 0.000 1.940 247 A HA -0.040 4.284 4.320 0.006 0.000 0.219 247 A C 2.615 180.252 177.584 0.088 0.000 1.176 247 A CA 2.361 54.424 52.037 0.044 0.000 0.631 247 A CB -0.763 18.211 19.000 -0.042 0.000 0.814 247 A HN 0.417 nan 8.150 nan 0.000 0.446 248 S N -0.564 115.137 115.700 0.003 0.000 2.368 248 S HA -0.192 4.282 4.470 0.006 0.000 0.225 248 S C 2.139 176.782 174.600 0.073 0.000 1.030 248 S CA 1.999 60.169 58.200 -0.050 0.000 0.999 248 S CB -0.273 62.733 63.200 -0.323 0.000 0.844 248 S HN 0.529 nan 8.310 nan 0.000 0.459 249 K N 0.473 120.955 120.400 0.137 0.000 2.063 249 K HA -0.141 4.183 4.320 0.006 0.000 0.208 249 K C 1.844 178.620 176.600 0.293 0.000 1.048 249 K CA 1.864 58.257 56.287 0.178 0.000 0.928 249 K CB -0.990 31.573 32.500 0.105 0.000 0.713 249 K HN 0.583 nan 8.250 nan 0.000 0.442 250 Y N 0.779 121.257 120.300 0.297 0.000 2.114 250 Y HA -0.108 4.446 4.550 0.006 0.000 0.284 250 Y C 1.591 177.531 175.900 0.066 0.000 1.143 250 Y CA 1.914 60.119 58.100 0.175 0.000 1.135 250 Y CB -0.180 38.226 38.460 -0.089 0.000 0.980 250 Y HN 0.017 nan 8.280 nan 0.000 0.499 251 L N 0.055 121.329 121.223 0.086 0.000 2.191 251 L HA -0.249 4.094 4.340 0.006 0.000 0.212 251 L C 2.371 179.208 176.870 -0.055 0.000 1.103 251 L CA 1.405 56.233 54.840 -0.021 0.000 0.769 251 L CB -0.672 41.420 42.059 0.054 0.000 0.908 251 L HN 0.366 nan 8.230 nan 0.000 0.438 252 Q N -0.020 119.778 119.800 -0.004 0.000 2.119 252 Q HA -0.185 4.158 4.340 0.006 0.000 0.201 252 Q C 2.064 178.043 176.000 -0.035 0.000 0.972 252 Q CA 1.312 57.118 55.803 0.005 0.000 0.847 252 Q CB 0.009 28.776 28.738 0.049 0.000 0.903 252 Q HN 0.575 nan 8.270 nan 0.000 0.433 253 E N 0.426 120.586 120.200 -0.067 0.000 2.047 253 E HA -0.155 4.199 4.350 0.006 0.000 0.191 253 E C 1.901 178.411 176.600 -0.150 0.000 0.987 253 E CA 0.726 57.072 56.400 -0.091 0.000 0.799 253 E CB 0.095 29.748 29.700 -0.079 0.000 0.752 253 E HN 0.254 nan 8.360 nan 0.000 0.449 254 Q N 0.379 120.015 119.800 -0.272 0.000 2.482 254 Q HA 0.025 4.368 4.340 0.006 0.000 0.209 254 Q C -0.154 175.770 176.000 -0.126 0.000 0.961 254 Q CA 0.221 55.879 55.803 -0.243 0.000 0.945 254 Q CB 0.042 28.548 28.738 -0.386 0.000 1.012 254 Q HN 0.226 nan 8.270 nan 0.000 0.515 255 R N 0.870 121.314 120.500 -0.093 0.000 3.209 255 R HA -0.135 4.209 4.340 0.006 0.000 0.252 255 R C -0.683 175.597 176.300 -0.033 0.000 0.958 255 R CA 0.242 56.314 56.100 -0.047 0.000 0.651 255 R CB -1.668 28.611 30.300 -0.035 0.000 1.142 255 R HN 0.127 nan 8.270 nan 0.000 0.441 256 I N 1.054 121.607 120.570 -0.029 0.000 2.347 256 I HA 0.101 4.275 4.170 0.006 0.000 0.283 256 I C 0.828 176.950 176.117 0.009 0.000 1.058 256 I CA -0.228 61.068 61.300 -0.005 0.000 1.202 256 I CB 1.174 39.176 38.000 0.004 0.000 1.386 256 I HN 0.145 nan 8.210 nan 0.000 0.475 257 D N 2.148 122.555 120.400 0.013 0.000 2.271 257 D HA -0.095 4.548 4.640 0.006 0.000 0.206 257 D C 1.531 177.849 176.300 0.029 0.000 0.967 257 D CA 0.770 54.782 54.000 0.020 0.000 0.867 257 D CB 0.295 41.105 40.800 0.017 0.000 0.960 257 D HN 0.527 nan 8.370 nan 0.000 0.509 258 T N -0.393 114.179 114.554 0.031 0.000 3.802 258 T HA 0.186 4.540 4.350 0.006 0.000 0.243 258 T C 0.203 174.936 174.700 0.055 0.000 0.934 258 T CA 0.018 62.144 62.100 0.044 0.000 0.931 258 T CB -0.712 68.180 68.868 0.040 0.000 1.167 258 T HN 0.016 nan 8.240 nan 0.000 0.655 259 L N 1.093 122.345 121.223 0.047 0.000 2.516 259 L HA 0.439 4.782 4.340 0.006 0.000 0.267 259 L C -0.990 175.887 176.870 0.013 0.000 0.957 259 L CA -0.955 53.906 54.840 0.035 0.000 0.860 259 L CB 2.640 44.713 42.059 0.023 0.000 1.265 259 L HN 0.119 nan 8.230 nan 0.000 0.403 260 Q N 3.616 123.403 119.800 -0.021 0.000 2.331 260 Q HA 0.532 4.875 4.340 0.006 0.000 0.257 260 Q C -1.465 174.469 176.000 -0.111 0.000 0.957 260 Q CA -0.175 55.590 55.803 -0.064 0.000 0.923 260 Q CB 1.260 29.934 28.738 -0.107 0.000 1.212 260 Q HN 0.454 nan 8.270 nan 0.000 0.443 261 L N 2.553 123.733 121.223 -0.071 0.000 2.399 261 L HA 0.914 5.257 4.340 0.006 0.000 0.265 261 L C -0.352 176.477 176.870 -0.069 0.000 1.089 261 L CA -0.216 54.577 54.840 -0.079 0.000 0.802 261 L CB 1.698 43.706 42.059 -0.085 0.000 1.180 261 L HN 0.786 nan 8.230 nan 0.000 0.454 262 A N 0.642 123.421 122.820 -0.068 0.000 2.549 262 A HA 0.894 5.218 4.320 0.006 0.000 0.297 262 A C -1.049 176.506 177.584 -0.048 0.000 1.061 262 A CA -0.165 51.843 52.037 -0.048 0.000 0.690 262 A CB 1.841 20.814 19.000 -0.046 0.000 1.287 262 A HN 0.710 nan 8.150 nan 0.000 0.402 263 S N -0.364 115.317 115.700 -0.031 0.000 2.547 263 S HA 0.651 5.125 4.470 0.006 0.000 0.270 263 S C -1.211 173.382 174.600 -0.011 0.000 1.150 263 S CA -0.678 57.504 58.200 -0.029 0.000 0.850 263 S CB 1.064 64.244 63.200 -0.034 0.000 1.118 263 S HN 1.281 nan 8.310 nan 0.000 0.461 264 V N 2.297 122.208 119.914 -0.005 0.000 2.385 264 V HA 0.741 4.865 4.120 0.006 0.000 0.269 264 V C 1.218 177.325 176.094 0.021 0.000 1.043 264 V CA 0.837 63.134 62.300 -0.004 0.000 0.906 264 V CB 0.122 31.948 31.823 0.005 0.000 0.995 264 V HN 1.503 nan 8.190 nan 0.000 0.467 265 G N 3.439 112.245 108.800 0.010 0.000 4.366 265 G HA2 -0.111 3.853 3.960 0.006 0.000 0.194 265 G HA3 -0.111 3.853 3.960 0.006 0.000 0.194 265 G C 0.380 175.337 174.900 0.095 0.000 1.275 265 G CA 0.102 45.272 45.100 0.117 0.000 0.847 265 G HN 0.758 nan 8.290 nan 0.000 0.299 266 N N 1.509 120.248 118.700 0.065 0.000 2.740 266 N HA -0.183 4.561 4.740 0.006 0.000 0.248 266 N C 0.320 175.892 175.510 0.103 0.000 1.062 266 N CA 1.004 54.090 53.050 0.060 0.000 0.704 266 N CB -1.282 37.217 38.487 0.019 0.000 0.968 266 N HN 1.045 nan 8.380 nan 0.000 0.547 267 T N -2.346 112.281 114.554 0.122 0.000 2.913 267 T HA 0.305 4.659 4.350 0.006 0.000 0.297 267 T C -1.408 173.351 174.700 0.097 0.000 1.029 267 T CA -1.279 60.892 62.100 0.118 0.000 1.104 267 T CB 1.516 70.440 68.868 0.093 0.000 0.964 267 T HN -0.105 nan 8.240 nan 0.000 0.532 268 P HA -0.096 nan 4.420 nan 0.000 0.216 268 P C 1.585 178.951 177.300 0.110 0.000 1.150 268 P CA 0.379 63.529 63.100 0.082 0.000 0.843 268 P CB -0.010 31.719 31.700 0.047 0.000 0.787 269 L N -1.502 119.777 121.223 0.093 0.000 2.056 269 L HA -0.111 4.232 4.340 0.006 0.000 0.207 269 L C 2.284 179.255 176.870 0.169 0.000 1.078 269 L CA 1.925 56.839 54.840 0.122 0.000 0.749 269 L CB -1.200 40.905 42.059 0.077 0.000 0.901 269 L HN -0.090 nan 8.230 nan 0.000 0.433 270 M N -0.316 119.365 119.600 0.136 0.000 2.086 270 M HA -0.207 4.276 4.480 0.006 0.000 0.261 270 M C 2.163 178.550 176.300 0.144 0.000 1.067 270 M CA 1.880 57.266 55.300 0.143 0.000 1.116 270 M CB -0.505 32.156 32.600 0.103 0.000 1.348 270 M HN 0.125 nan 8.290 nan 0.000 0.407 271 K N -1.140 119.337 120.400 0.128 0.000 2.103 271 K HA -0.182 4.142 4.320 0.006 0.000 0.207 271 K C 1.993 178.663 176.600 0.116 0.000 1.048 271 K CA 1.793 58.146 56.287 0.111 0.000 0.930 271 K CB -0.568 31.994 32.500 0.103 0.000 0.716 271 K HN 0.402 nan 8.250 nan 0.000 0.444 272 F N 1.558 121.517 119.950 0.015 0.000 2.084 272 F HA -0.121 4.410 4.527 0.007 0.000 0.296 272 F C 1.786 177.560 175.800 -0.044 0.000 1.111 272 F CA 1.277 59.272 58.000 -0.009 0.000 1.224 272 F CB -0.143 38.852 39.000 -0.007 0.000 0.991 272 F HN -0.129 nan 8.300 nan 0.000 0.471 273 L N -1.118 120.076 121.223 -0.049 0.000 2.072 273 L HA -0.106 4.238 4.340 0.006 0.000 0.205 273 L C 0.174 176.739 176.870 -0.508 0.000 1.079 273 L CA 1.046 55.719 54.840 -0.278 0.000 0.752 273 L CB -0.494 41.529 42.059 -0.058 0.000 0.906 273 L HN 0.099 nan 8.230 nan 0.000 0.436 274 H N -1.625 117.419 119.070 -0.043 0.000 2.716 274 H HA 0.191 4.751 4.556 0.006 0.000 0.260 274 H C -1.969 173.343 175.328 -0.027 0.000 1.280 274 H CA -1.333 54.692 56.048 -0.037 0.000 1.506 274 H CB 0.922 30.677 29.762 -0.012 0.000 1.514 274 H HN -0.116 nan 8.280 nan 0.000 0.502 275 P HA -0.104 nan 4.420 nan 0.000 0.229 275 P C 0.773 178.094 177.300 0.035 0.000 1.160 275 P CA 0.764 63.873 63.100 0.015 0.000 0.777 275 P CB 0.471 32.154 31.700 -0.029 0.000 0.814 276 E N -0.655 119.576 120.200 0.052 0.000 2.274 276 E HA -0.047 4.307 4.350 0.006 0.000 0.194 276 E C 0.664 177.291 176.600 0.045 0.000 0.996 276 E CA 0.541 56.970 56.400 0.049 0.000 0.840 276 E CB -0.685 29.049 29.700 0.056 0.000 0.772 276 E HN 0.181 nan 8.360 nan 0.000 0.491 277 I N 2.708 123.311 120.570 0.055 0.000 2.471 277 I HA 0.016 4.190 4.170 0.006 0.000 0.286 277 I C 0.391 176.521 176.117 0.021 0.000 1.079 277 I CA -0.899 60.414 61.300 0.023 0.000 1.398 277 I CB 0.519 38.529 38.000 0.017 0.000 1.403 277 I HN -0.074 nan 8.210 nan 0.000 0.530 278 V N 4.127 124.045 119.914 0.006 0.000 2.389 278 V HA 0.509 4.633 4.120 0.006 0.000 0.264 278 V C 0.423 176.518 176.094 0.002 0.000 1.049 278 V CA -0.370 61.935 62.300 0.008 0.000 0.932 278 V CB 0.122 31.950 31.823 0.008 0.000 1.011 278 V HN 0.880 nan 8.190 nan 0.000 0.475 279 T N 2.587 117.146 114.554 0.009 0.000 2.855 279 T HA 0.688 5.042 4.350 0.006 0.000 0.281 279 T C -0.344 174.354 174.700 -0.003 0.000 1.007 279 T CA -0.678 61.424 62.100 0.004 0.000 1.009 279 T CB 1.779 70.657 68.868 0.018 0.000 0.983 279 T HN 0.944 nan 8.240 nan 0.000 0.455 280 V N 1.682 121.586 119.914 -0.016 0.000 2.532 280 V HA 0.461 4.585 4.120 0.006 0.000 0.295 280 V C -0.774 175.285 176.094 -0.058 0.000 1.041 280 V CA -0.694 61.588 62.300 -0.030 0.000 0.926 280 V CB 1.487 33.291 31.823 -0.031 0.000 0.992 280 V HN 1.050 nan 8.190 nan 0.000 0.457 281 D N 7.439 127.796 120.400 -0.071 0.000 2.373 281 D HA 0.429 5.073 4.640 0.006 0.000 0.227 281 D C -1.720 174.468 176.300 -0.187 0.000 1.091 281 D CA -2.033 51.890 54.000 -0.129 0.000 0.840 281 D CB 2.131 42.888 40.800 -0.072 0.000 1.060 281 D HN 0.424 nan 8.370 nan 0.000 0.502 282 P HA 0.090 nan 4.420 nan 0.000 0.242 282 P C 0.562 177.750 177.300 -0.188 0.000 1.197 282 P CA 0.361 63.261 63.100 -0.332 0.000 0.765 282 P CB 0.277 31.599 31.700 -0.629 0.000 0.936 283 G N -0.076 108.575 108.800 -0.248 0.000 2.303 283 G HA2 -0.273 3.691 3.960 0.006 0.000 0.260 283 G HA3 -0.273 3.691 3.960 0.006 0.000 0.260 283 G C 0.293 175.266 174.900 0.122 0.000 1.106 283 G CA -0.182 44.898 45.100 -0.033 0.000 0.900 283 G HN 0.081 nan 8.290 nan 0.000 0.495 284 Y N -0.175 120.232 120.300 0.178 0.000 2.145 284 Y HA 0.041 4.594 4.550 0.006 0.000 0.286 284 Y C 3.104 179.104 175.900 0.166 0.000 1.145 284 Y CA 2.061 60.291 58.100 0.217 0.000 1.148 284 Y CB -0.983 37.536 38.460 0.098 0.000 0.981 284 Y HN 0.539 nan 8.280 nan 0.000 0.507 285 A N 0.060 123.034 122.820 0.256 0.000 1.865 285 A HA -0.217 4.107 4.320 0.006 0.000 0.217 285 A C 2.266 179.911 177.584 0.102 0.000 1.191 285 A CA 1.969 54.097 52.037 0.152 0.000 0.623 285 A CB -0.628 18.436 19.000 0.107 0.000 0.826 285 A HN 0.337 nan 8.150 nan 0.000 0.444 286 E N -0.215 120.036 120.200 0.085 0.000 2.077 286 E HA -0.150 4.204 4.350 0.006 0.000 0.193 286 E C 2.382 178.995 176.600 0.023 0.000 0.989 286 E CA 1.277 57.702 56.400 0.041 0.000 0.800 286 E CB -0.542 29.175 29.700 0.028 0.000 0.746 286 E HN 0.526 nan 8.360 nan 0.000 0.452 287 A N 0.683 123.538 122.820 0.058 0.000 1.940 287 A HA -0.135 4.189 4.320 0.006 0.000 0.219 287 A C 2.460 180.028 177.584 -0.027 0.000 1.176 287 A CA 2.080 54.105 52.037 -0.020 0.000 0.631 287 A CB -1.071 17.921 19.000 -0.012 0.000 0.814 287 A HN 0.361 nan 8.150 nan 0.000 0.446 288 G N -0.708 108.118 108.800 0.042 0.000 2.421 288 G HA2 -0.243 3.721 3.960 0.006 0.000 0.216 288 G HA3 -0.243 3.721 3.960 0.006 0.000 0.216 288 G C 1.788 176.642 174.900 -0.076 0.000 1.171 288 G CA 0.939 46.043 45.100 0.008 0.000 0.775 288 G HN 0.554 nan 8.290 nan 0.000 0.543 289 R N -0.393 120.070 120.500 -0.063 0.000 2.081 289 R HA -0.044 4.299 4.340 0.006 0.000 0.235 289 R C 2.876 179.105 176.300 -0.118 0.000 1.131 289 R CA 1.266 57.304 56.100 -0.102 0.000 0.960 289 R CB -0.232 30.034 30.300 -0.057 0.000 0.856 289 R HN 0.313 nan 8.270 nan 0.000 0.436 290 Q N -0.056 119.691 119.800 -0.089 0.000 2.050 290 Q HA -0.120 4.224 4.340 0.006 0.000 0.202 290 Q C 2.108 178.046 176.000 -0.102 0.000 0.980 290 Q CA 1.851 57.601 55.803 -0.088 0.000 0.840 290 Q CB -0.225 28.464 28.738 -0.082 0.000 0.898 290 Q HN 0.342 nan 8.270 nan 0.000 0.424 291 A N 0.671 123.422 122.820 -0.116 0.000 1.968 291 A HA 0.049 4.373 4.320 0.006 0.000 0.217 291 A C 2.285 179.812 177.584 -0.096 0.000 1.169 291 A CA 1.425 53.402 52.037 -0.100 0.000 0.638 291 A CB -0.440 18.491 19.000 -0.116 0.000 0.812 291 A HN 0.348 nan 8.150 nan 0.000 0.446 292 A N -0.829 121.861 122.820 -0.217 0.000 1.902 292 A HA -0.162 4.162 4.320 0.006 0.000 0.217 292 A C 2.284 179.709 177.584 -0.265 0.000 1.181 292 A CA 1.704 53.454 52.037 -0.478 0.000 0.623 292 A CB -1.190 17.267 19.000 -0.905 0.000 0.818 292 A HN 0.577 nan 8.150 nan 0.000 0.443 293 C N -1.442 117.747 119.300 -0.185 0.000 2.466 293 C HA -0.040 4.423 4.460 0.006 0.000 0.278 293 C C 2.830 177.786 174.990 -0.055 0.000 1.288 293 C CA 1.285 60.241 59.018 -0.102 0.000 1.722 293 C CB -0.925 26.766 27.740 -0.082 0.000 2.017 293 C HN 0.759 nan 8.230 nan 0.000 0.488 294 Q N 0.970 120.739 119.800 -0.053 0.000 2.084 294 Q HA -0.135 4.209 4.340 0.006 0.000 0.202 294 Q C 2.041 178.036 176.000 -0.007 0.000 0.978 294 Q CA 1.612 57.398 55.803 -0.029 0.000 0.844 294 Q CB -0.705 28.012 28.738 -0.034 0.000 0.898 294 Q HN 0.675 nan 8.270 nan 0.000 0.426 295 L N -0.469 120.757 121.223 0.006 0.000 1.994 295 L HA -0.170 4.173 4.340 0.006 0.000 0.208 295 L C 1.984 178.859 176.870 0.008 0.000 1.071 295 L CA 1.277 56.138 54.840 0.034 0.000 0.745 295 L CB -0.381 41.738 42.059 0.100 0.000 0.892 295 L HN 0.337 nan 8.230 nan 0.000 0.431 296 I N 0.383 120.949 120.570 -0.006 0.000 2.264 296 I HA -0.248 3.926 4.170 0.006 0.000 0.248 296 I C 2.896 179.019 176.117 0.011 0.000 1.111 296 I CA 1.454 62.729 61.300 -0.041 0.000 1.382 296 I CB -1.831 36.155 38.000 -0.024 0.000 1.060 296 I HN 0.276 nan 8.210 nan 0.000 0.418 297 A N 1.369 124.194 122.820 0.008 0.000 1.877 297 A HA -0.239 4.085 4.320 0.006 0.000 0.216 297 A C 2.255 179.851 177.584 0.019 0.000 1.186 297 A CA 1.909 53.954 52.037 0.015 0.000 0.620 297 A CB -0.748 18.253 19.000 0.002 0.000 0.822 297 A HN 0.677 nan 8.150 nan 0.000 0.443 298 Q N 0.057 119.867 119.800 0.016 0.000 2.331 298 Q HA -0.001 4.343 4.340 0.006 0.000 0.203 298 Q C 1.592 177.611 176.000 0.031 0.000 0.944 298 Q CA 1.449 57.264 55.803 0.019 0.000 0.892 298 Q CB -0.684 28.063 28.738 0.014 0.000 0.983 298 Q HN 0.656 nan 8.270 nan 0.000 0.482 299 V N -0.690 119.248 119.914 0.040 0.000 3.041 299 V HA -0.021 4.103 4.120 0.006 0.000 0.260 299 V C 1.808 177.947 176.094 0.074 0.000 1.105 299 V CA 1.321 63.657 62.300 0.059 0.000 1.125 299 V CB -0.653 31.209 31.823 0.064 0.000 0.730 299 V HN 0.489 nan 8.190 nan 0.000 0.479 300 T N -3.418 111.177 114.554 0.070 0.000 3.145 300 T HA 0.481 4.834 4.350 0.006 0.000 0.255 300 T C 1.630 176.357 174.700 0.045 0.000 1.039 300 T CA 0.554 62.698 62.100 0.073 0.000 0.928 300 T CB 0.195 69.118 68.868 0.091 0.000 1.029 300 T HN 1.359 nan 8.240 nan 0.000 0.554 301 G N 2.397 111.217 108.800 0.033 0.000 2.196 301 G HA2 -0.379 3.585 3.960 0.006 0.000 0.268 301 G HA3 -0.379 3.585 3.960 0.006 0.000 0.268 301 G C 0.985 175.894 174.900 0.015 0.000 0.975 301 G CA 0.469 45.581 45.100 0.019 0.000 0.648 301 G HN 0.572 nan 8.290 nan 0.000 0.538 302 R N -0.047 120.465 120.500 0.021 0.000 2.339 302 R HA 0.404 4.748 4.340 0.006 0.000 0.199 302 R C 1.077 177.383 176.300 0.009 0.000 1.018 302 R CA 0.988 57.098 56.100 0.017 0.000 1.036 302 R CB 0.117 30.431 30.300 0.023 0.000 0.899 302 R HN 0.365 nan 8.270 nan 0.000 0.473 303 S N -0.504 115.200 115.700 0.006 0.000 2.636 303 S HA 0.207 4.681 4.470 0.006 0.000 0.266 303 S C -1.924 172.673 174.600 -0.005 0.000 1.147 303 S CA -1.028 57.172 58.200 -0.001 0.000 0.815 303 S CB 1.248 64.447 63.200 -0.001 0.000 1.119 303 S HN 0.274 nan 8.310 nan 0.000 0.470 304 E N 0.651 120.844 120.200 -0.012 0.000 2.392 304 E HA 0.676 5.030 4.350 0.006 0.000 0.269 304 E C -3.010 173.577 176.600 -0.022 0.000 0.924 304 E CA -2.453 53.935 56.400 -0.020 0.000 0.784 304 E CB 0.844 30.529 29.700 -0.026 0.000 1.292 304 E HN 0.263 nan 8.360 nan 0.000 0.447 305 P HA -0.138 nan 4.420 nan 0.000 0.263 305 P C -1.218 176.069 177.300 -0.022 0.000 1.162 305 P CA 0.736 63.818 63.100 -0.029 0.000 0.758 305 P CB 0.269 31.931 31.700 -0.063 0.000 0.773 306 Q N 1.738 121.530 119.800 -0.013 0.000 2.353 306 Q HA 0.308 4.652 4.340 0.006 0.000 0.275 306 Q C -1.456 174.535 176.000 -0.014 0.000 1.029 306 Q CA -0.730 55.064 55.803 -0.015 0.000 0.848 306 Q CB 1.427 30.154 28.738 -0.018 0.000 1.390 306 Q HN 0.192 nan 8.270 nan 0.000 0.401 307 Q N 2.705 122.496 119.800 -0.015 0.000 2.456 307 Q HA 0.465 4.808 4.340 0.006 0.000 0.234 307 Q C -0.921 175.061 176.000 -0.031 0.000 1.061 307 Q CA 0.225 56.017 55.803 -0.019 0.000 0.896 307 Q CB 0.781 29.513 28.738 -0.009 0.000 1.233 307 Q HN 0.465 nan 8.270 nan 0.000 0.506 308 I N 2.626 123.167 120.570 -0.048 0.000 2.428 308 I HA 0.430 4.603 4.170 0.006 0.000 0.296 308 I C -0.136 175.934 176.117 -0.078 0.000 0.985 308 I CA -0.700 60.565 61.300 -0.059 0.000 1.260 308 I CB 1.161 39.120 38.000 -0.069 0.000 1.389 308 I HN 0.416 nan 8.210 nan 0.000 0.484 309 I N 6.187 126.718 120.570 -0.064 0.000 2.439 309 I HA 0.302 4.476 4.170 0.006 0.000 0.285 309 I C -0.547 175.535 176.117 -0.059 0.000 1.021 309 I CA -0.759 60.501 61.300 -0.067 0.000 1.091 309 I CB 1.741 39.721 38.000 -0.033 0.000 1.242 309 I HN 0.279 nan 8.210 nan 0.000 0.439 310 I N 8.449 128.969 120.570 -0.083 0.000 2.396 310 I HA 0.215 4.389 4.170 0.006 0.000 0.289 310 I C -1.844 174.278 176.117 0.009 0.000 1.056 310 I CA -2.366 58.910 61.300 -0.041 0.000 1.365 310 I CB 0.137 38.107 38.000 -0.049 0.000 1.407 310 I HN 0.260 nan 8.210 nan 0.000 0.509 311 P HA 0.215 nan 4.420 nan 0.000 0.275 311 P C -0.653 176.657 177.300 0.016 0.000 1.227 311 P CA -0.450 62.658 63.100 0.014 0.000 0.781 311 P CB 1.229 32.933 31.700 0.006 0.000 0.906 312 A N 3.027 125.855 122.820 0.014 0.000 2.363 312 A HA 0.559 4.882 4.320 0.006 0.000 0.270 312 A C 0.519 178.099 177.584 -0.008 0.000 1.121 312 A CA -0.165 51.870 52.037 -0.005 0.000 0.800 312 A CB -0.183 18.812 19.000 -0.008 0.000 1.052 312 A HN 0.619 nan 8.150 nan 0.000 0.493 313 T N 1.057 115.601 114.554 -0.017 0.000 2.807 313 T HA 0.547 4.901 4.350 0.006 0.000 0.279 313 T C -0.231 174.463 174.700 -0.011 0.000 0.993 313 T CA -0.704 61.391 62.100 -0.008 0.000 0.970 313 T CB 0.992 69.858 68.868 -0.004 0.000 0.950 313 T HN 0.573 nan 8.240 nan 0.000 0.441 314 L N 2.812 124.033 121.223 -0.003 0.000 2.476 314 L HA 0.631 4.975 4.340 0.006 0.000 0.255 314 L C 0.770 177.642 176.870 0.004 0.000 1.218 314 L CA 1.372 56.211 54.840 -0.001 0.000 0.819 314 L CB 0.596 42.658 42.059 0.006 0.000 1.119 314 L HN 1.351 nan 8.230 nan 0.000 0.485 315 S N 0.000 115.704 115.700 0.007 0.000 2.498 315 S HA 0.000 4.474 4.470 0.006 0.000 0.327 315 S CA 0.000 58.208 58.200 0.013 0.000 1.107 315 S CB 0.000 63.209 63.200 0.016 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517