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 1m57_1_H DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQARGGTYEL 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.823 176.870 -0.078 0.000 1.165 30 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 30 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 31 E N 3.868 124.002 120.200 -0.110 0.000 2.593 31 E HA 0.427 4.777 4.350 -0.000 0.000 0.232 31 E C -0.955 175.516 176.600 -0.215 0.000 1.026 31 E CA -0.534 55.790 56.400 -0.126 0.000 0.772 31 E CB 1.013 30.649 29.700 -0.108 0.000 1.310 31 E HN 0.482 nan 8.360 nan 0.000 0.413 32 I N 6.183 126.645 120.570 -0.180 0.000 2.389 32 I HA -0.001 4.169 4.170 -0.000 0.000 0.295 32 I C 0.800 176.750 176.117 -0.279 0.000 1.117 32 I CA -0.030 61.112 61.300 -0.263 0.000 1.317 32 I CB 0.093 38.005 38.000 -0.147 0.000 1.431 32 I HN 0.604 nan 8.210 nan 0.000 0.521 33 I N 4.151 124.452 120.570 -0.448 0.000 3.716 33 I HA 0.134 4.304 4.170 -0.000 0.000 0.229 33 I C 1.796 177.813 176.117 -0.166 0.000 1.022 33 I CA 0.532 61.666 61.300 -0.277 0.000 1.503 33 I CB -1.064 36.802 38.000 -0.224 0.000 1.378 33 I HN 0.510 nan 8.210 nan 0.000 0.449 34 G N 3.119 111.868 108.800 -0.084 0.000 2.272 34 G HA2 0.199 4.159 3.960 -0.000 0.000 0.274 34 G HA3 0.199 4.159 3.960 -0.000 0.000 0.274 34 G C 0.202 175.076 174.900 -0.043 0.000 1.136 34 G CA 0.134 45.262 45.100 0.047 0.000 1.098 34 G HN 0.478 nan 8.290 nan 0.000 0.425 35 R N 2.913 123.414 120.500 0.002 0.000 2.663 35 R HA 0.399 4.739 4.340 -0.000 0.000 0.267 35 R C -3.092 173.240 176.300 0.053 0.000 1.038 35 R CA -1.594 54.541 56.100 0.058 0.000 0.886 35 R CB 1.783 32.108 30.300 0.042 0.000 1.249 35 R HN 0.241 nan 8.270 nan 0.000 0.463 36 P HA 0.044 nan 4.420 nan 0.000 0.266 36 P C -1.301 176.021 177.300 0.036 0.000 1.195 36 P CA 0.041 63.167 63.100 0.043 0.000 0.768 36 P CB 0.576 32.297 31.700 0.036 0.000 0.838 37 Q N 3.147 122.962 119.800 0.025 0.000 2.333 37 Q HA 0.364 4.703 4.340 -0.000 0.000 0.268 37 Q C -2.215 173.793 176.000 0.014 0.000 1.007 37 Q CA -2.096 53.719 55.803 0.019 0.000 0.810 37 Q CB 0.835 29.581 28.738 0.012 0.000 1.264 37 Q HN 0.354 nan 8.270 nan 0.000 0.452 38 P HA -0.133 nan 4.420 nan 0.000 0.261 38 P C 0.658 177.961 177.300 0.004 0.000 1.158 38 P CA 1.267 64.374 63.100 0.012 0.000 0.758 38 P CB 0.284 31.993 31.700 0.015 0.000 0.763 39 G N 2.165 110.966 108.800 0.001 0.000 2.180 39 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.263 39 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.263 39 G C 0.680 175.573 174.900 -0.013 0.000 0.989 39 G CA -0.005 45.091 45.100 -0.006 0.000 0.692 39 G HN 0.937 nan 8.290 nan 0.000 0.526 40 G N -0.844 107.949 108.800 -0.012 0.000 2.442 40 G HA2 0.548 4.507 3.960 -0.000 0.000 0.249 40 G HA3 0.548 4.507 3.960 -0.000 0.000 0.249 40 G C 0.938 175.817 174.900 -0.034 0.000 1.263 40 G CA 0.974 46.061 45.100 -0.021 0.000 0.846 40 G HN 1.307 nan 8.290 nan 0.000 0.555 41 T N -0.987 113.533 114.554 -0.056 0.000 3.144 41 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 41 T C 1.034 175.650 174.700 -0.140 0.000 0.966 41 T CA 0.606 62.658 62.100 -0.081 0.000 0.907 41 T CB 0.492 69.316 68.868 -0.075 0.000 1.152 41 T HN 0.766 nan 8.240 nan 0.000 0.532 42 G N 0.700 109.414 108.800 -0.144 0.000 3.194 42 G HA2 0.650 4.610 3.960 -0.000 0.000 0.160 42 G HA3 0.650 4.610 3.960 -0.000 0.000 0.160 42 G C -0.960 173.804 174.900 -0.228 0.000 1.267 42 G CA -0.722 44.226 45.100 -0.254 0.000 0.962 42 G HN 0.162 nan 8.290 nan 0.000 0.612 43 F N -0.483 119.376 119.950 -0.151 0.000 2.656 43 F HA 0.550 5.076 4.527 -0.000 0.000 0.394 43 F C 0.629 176.357 175.800 -0.120 0.000 1.168 43 F CA -0.976 56.927 58.000 -0.162 0.000 1.135 43 F CB 0.800 39.559 39.000 -0.401 0.000 1.480 43 F HN 0.180 nan 8.300 nan 0.000 0.500 44 Q N 0.546 120.452 119.800 0.177 0.000 2.257 44 Q HA 0.379 4.718 4.340 -0.000 0.000 0.262 44 Q C -2.399 173.665 176.000 0.106 0.000 0.997 44 Q CA -1.910 53.946 55.803 0.089 0.000 0.873 44 Q CB 1.237 30.008 28.738 0.054 0.000 1.312 44 Q HN 0.139 nan 8.270 nan 0.000 0.450 45 P HA -0.187 nan 4.420 nan 0.000 0.268 45 P C -0.754 176.627 177.300 0.135 0.000 1.171 45 P CA 0.622 63.783 63.100 0.101 0.000 0.761 45 P CB 0.404 32.154 31.700 0.083 0.000 0.786 46 S N 1.887 117.674 115.700 0.146 0.000 2.399 46 S HA 0.446 4.916 4.470 -0.000 0.000 0.301 46 S C 0.960 175.528 174.600 -0.054 0.000 1.093 46 S CA -0.080 58.150 58.200 0.051 0.000 1.077 46 S CB -0.556 62.696 63.200 0.087 0.000 0.980 46 S HN 0.444 nan 8.310 nan 0.000 0.494 47 A N 3.893 126.595 122.820 -0.197 0.000 2.308 47 A HA 0.510 4.830 4.320 -0.000 0.000 0.217 47 A C 0.630 178.134 177.584 -0.133 0.000 1.216 47 A CA 0.313 52.166 52.037 -0.306 0.000 0.864 47 A CB -0.163 18.276 19.000 -0.935 0.000 0.902 47 A HN 1.252 nan 8.150 nan 0.000 0.499 48 S N -3.525 112.118 115.700 -0.094 0.000 2.597 48 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 48 S C -2.870 171.681 174.600 -0.083 0.000 1.132 48 S CA -0.713 57.467 58.200 -0.033 0.000 0.835 48 S CB 0.962 64.194 63.200 0.053 0.000 1.092 48 S HN -0.146 nan 8.310 nan 0.000 0.457 49 P HA -0.136 nan 4.420 nan 0.000 0.217 49 P C 1.586 178.833 177.300 -0.089 0.000 1.158 49 P CA 1.227 64.302 63.100 -0.042 0.000 0.887 49 P CB -0.094 31.627 31.700 0.035 0.000 0.792 50 V N -0.231 119.595 119.914 -0.147 0.000 2.427 50 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 50 V C 2.517 178.486 176.094 -0.210 0.000 1.051 50 V CA 2.044 64.248 62.300 -0.159 0.000 1.048 50 V CB -1.650 30.032 31.823 -0.235 0.000 0.666 50 V HN 0.100 nan 8.190 nan 0.000 0.456 51 A N 0.258 122.911 122.820 -0.278 0.000 1.873 51 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 51 A C 2.397 179.598 177.584 -0.638 0.000 1.193 51 A CA 2.959 54.702 52.037 -0.489 0.000 0.629 51 A CB -1.292 17.446 19.000 -0.436 0.000 0.826 51 A HN 0.547 nan 8.150 nan 0.000 0.447 52 T N 0.281 114.635 114.554 -0.334 0.000 2.536 52 T HA -0.320 4.030 4.350 -0.000 0.000 0.263 52 T C 2.001 176.660 174.700 -0.068 0.000 1.115 52 T CA 1.971 63.980 62.100 -0.151 0.000 1.180 52 T CB -0.616 68.219 68.868 -0.056 0.000 0.864 52 T HN 0.641 nan 8.240 nan 0.000 0.419 53 Q N 0.381 120.148 119.800 -0.056 0.000 2.084 53 Q HA -0.028 4.311 4.340 -0.000 0.000 0.202 53 Q C 2.548 178.621 176.000 0.121 0.000 0.978 53 Q CA 1.267 57.092 55.803 0.037 0.000 0.844 53 Q CB -0.541 28.188 28.738 -0.016 0.000 0.898 53 Q HN 0.576 nan 8.270 nan 0.000 0.426 54 I N 0.008 120.566 120.570 -0.020 0.000 2.163 54 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 54 I C 2.049 178.248 176.117 0.136 0.000 1.085 54 I CA 1.640 62.941 61.300 0.002 0.000 1.347 54 I CB -0.543 37.357 38.000 -0.166 0.000 1.044 54 I HN 0.275 nan 8.210 nan 0.000 0.408 55 H N -1.137 117.964 119.070 0.051 0.000 2.265 55 H HA -0.298 4.258 4.556 -0.000 0.000 0.295 55 H C 2.074 177.580 175.328 0.297 0.000 1.084 55 H CA 1.894 58.086 56.048 0.240 0.000 1.261 55 H CB -0.474 29.420 29.762 0.219 0.000 1.360 55 H HN 0.463 nan 8.280 nan 0.000 0.487 56 W N 1.541 122.958 121.300 0.195 0.000 2.321 56 W HA -0.275 4.385 4.660 -0.000 0.000 0.306 56 W C 2.274 178.865 176.519 0.119 0.000 1.217 56 W CA 1.304 58.721 57.345 0.120 0.000 1.257 56 W CB -0.388 29.096 29.460 0.039 0.000 1.145 56 W HN 0.165 nan 8.180 nan 0.000 0.509 57 L N 1.240 122.742 121.223 0.464 0.000 1.976 57 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 57 L C 2.126 179.073 176.870 0.129 0.000 1.071 57 L CA 2.817 57.822 54.840 0.274 0.000 0.746 57 L CB -1.548 40.705 42.059 0.323 0.000 0.890 57 L HN 0.059 nan 8.230 nan 0.000 0.432 58 D N -0.995 119.523 120.400 0.197 0.000 2.123 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 58 D C 2.100 178.430 176.300 0.050 0.000 0.992 58 D CA 1.457 55.558 54.000 0.169 0.000 0.833 58 D CB -0.523 40.470 40.800 0.322 0.000 0.954 58 D HN 0.435 nan 8.370 nan 0.000 0.455 59 G N -0.126 108.681 108.800 0.012 0.000 2.587 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 59 G C 1.585 176.391 174.900 -0.157 0.000 1.240 59 G CA 0.925 45.969 45.100 -0.094 0.000 0.794 59 G HN 0.424 nan 8.290 nan 0.000 0.580 60 F N 1.341 120.988 119.950 -0.504 0.000 2.115 60 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 60 F C 2.384 178.010 175.800 -0.289 0.000 1.092 60 F CA 1.771 59.455 58.000 -0.526 0.000 1.245 60 F CB -0.165 38.258 39.000 -0.962 0.000 0.995 60 F HN 0.145 nan 8.300 nan 0.000 0.481 61 I N -0.452 120.053 120.570 -0.108 0.000 2.233 61 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 61 I C 2.263 178.283 176.117 -0.162 0.000 1.093 61 I CA 0.886 62.100 61.300 -0.143 0.000 1.380 61 I CB -0.573 37.451 38.000 0.040 0.000 1.067 61 I HN 0.226 nan 8.210 nan 0.000 0.413 62 L N 0.154 121.310 121.223 -0.112 0.000 2.079 62 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 62 L C 2.292 179.083 176.870 -0.132 0.000 1.081 62 L CA 1.711 56.487 54.840 -0.106 0.000 0.752 62 L CB -0.385 41.619 42.059 -0.093 0.000 0.896 62 L HN 0.009 nan 8.230 nan 0.000 0.433 63 V N -0.859 118.952 119.914 -0.173 0.000 2.667 63 V HA -0.208 3.911 4.120 -0.000 0.000 0.252 63 V C 2.362 178.348 176.094 -0.181 0.000 1.065 63 V CA 1.586 63.790 62.300 -0.160 0.000 1.083 63 V CB -0.149 31.578 31.823 -0.161 0.000 0.692 63 V HN 0.402 nan 8.190 nan 0.000 0.468 64 I N 0.308 120.719 120.570 -0.265 0.000 2.252 64 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 64 I C 2.081 178.102 176.117 -0.159 0.000 1.102 64 I CA 1.858 63.007 61.300 -0.253 0.000 1.385 64 I CB -0.072 37.712 38.000 -0.360 0.000 1.064 64 I HN 0.432 nan 8.210 nan 0.000 0.414 65 I N -1.806 118.683 120.570 -0.135 0.000 3.419 65 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 65 I C 2.273 178.352 176.117 -0.064 0.000 1.268 65 I CA 0.933 62.180 61.300 -0.088 0.000 1.414 65 I CB -0.708 37.249 38.000 -0.071 0.000 1.074 65 I HN -0.043 nan 8.210 nan 0.000 0.457 66 A N 1.762 124.539 122.820 -0.072 0.000 1.858 66 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 66 A C 2.597 180.171 177.584 -0.018 0.000 1.190 66 A CA 2.081 54.089 52.037 -0.048 0.000 0.617 66 A CB -1.301 17.664 19.000 -0.059 0.000 0.827 66 A HN 0.545 nan 8.150 nan 0.000 0.443 67 A N -0.205 122.602 122.820 -0.022 0.000 1.883 67 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 67 A C 2.165 179.792 177.584 0.072 0.000 1.186 67 A CA 1.682 53.737 52.037 0.029 0.000 0.624 67 A CB -0.694 18.313 19.000 0.013 0.000 0.822 67 A HN 0.503 nan 8.150 nan 0.000 0.444 68 I N 0.178 120.742 120.570 -0.009 0.000 2.099 68 I HA -0.303 3.867 4.170 -0.000 0.000 0.239 68 I C 2.988 179.140 176.117 0.057 0.000 1.066 68 I CA 2.083 63.367 61.300 -0.027 0.000 1.324 68 I CB -0.708 37.238 38.000 -0.091 0.000 1.037 68 I HN 0.599 nan 8.210 nan 0.000 0.401 69 T N 0.232 114.803 114.554 0.028 0.000 2.597 69 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 69 T C 1.760 176.503 174.700 0.073 0.000 1.053 69 T CA 1.897 64.019 62.100 0.037 0.000 1.165 69 T CB -1.130 67.745 68.868 0.011 0.000 0.863 69 T HN 0.256 nan 8.240 nan 0.000 0.427 70 I N 0.727 121.339 120.570 0.070 0.000 2.069 70 I HA -0.114 4.056 4.170 -0.000 0.000 0.237 70 I C 2.309 178.497 176.117 0.118 0.000 1.053 70 I CA 2.044 63.386 61.300 0.070 0.000 1.311 70 I CB -0.730 37.301 38.000 0.052 0.000 1.030 70 I HN 0.119 nan 8.210 nan 0.000 0.398 71 F N 1.280 121.228 119.950 -0.003 0.000 2.053 71 F HA -0.343 4.184 4.527 -0.000 0.000 0.295 71 F C 2.413 178.221 175.800 0.013 0.000 1.102 71 F CA 2.211 60.215 58.000 0.005 0.000 1.225 71 F CB -0.652 38.346 39.000 -0.003 0.000 0.961 71 F HN -0.174 nan 8.300 nan 0.000 0.495 72 V N -0.538 119.604 119.914 0.381 0.000 2.626 72 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 72 V C 2.117 178.282 176.094 0.118 0.000 1.067 72 V CA 2.208 64.649 62.300 0.235 0.000 1.081 72 V CB -0.950 30.954 31.823 0.135 0.000 0.686 72 V HN 0.500 nan 8.190 nan 0.000 0.468 73 T N 0.117 114.724 114.554 0.088 0.000 2.851 73 T HA -0.003 4.347 4.350 -0.000 0.000 0.262 73 T C 1.901 176.639 174.700 0.063 0.000 1.043 73 T CA 1.020 63.158 62.100 0.063 0.000 1.140 73 T CB -0.192 68.703 68.868 0.046 0.000 0.872 73 T HN 0.287 nan 8.240 nan 0.000 0.446 74 L N 0.425 121.668 121.223 0.034 0.000 2.079 74 L HA -0.115 4.224 4.340 -0.000 0.000 0.210 74 L C 2.296 179.208 176.870 0.070 0.000 1.081 74 L CA 1.002 55.860 54.840 0.029 0.000 0.752 74 L CB -0.774 41.258 42.059 -0.046 0.000 0.896 74 L HN 0.243 nan 8.230 nan 0.000 0.433 75 L N -0.678 120.560 121.223 0.026 0.000 1.988 75 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 75 L C 2.435 179.411 176.870 0.176 0.000 1.071 75 L CA 1.380 56.266 54.840 0.077 0.000 0.744 75 L CB -0.870 41.225 42.059 0.061 0.000 0.893 75 L HN 0.048 nan 8.230 nan 0.000 0.433 76 I N -0.196 120.453 120.570 0.131 0.000 2.091 76 I HA -0.370 3.800 4.170 -0.000 0.000 0.240 76 I C 2.571 178.794 176.117 0.177 0.000 1.046 76 I CA 1.914 63.295 61.300 0.135 0.000 1.306 76 I CB -1.100 36.955 38.000 0.092 0.000 1.018 76 I HN 0.250 nan 8.210 nan 0.000 0.404 77 L N -0.622 120.695 121.223 0.156 0.000 1.944 77 L HA -0.325 4.014 4.340 -0.000 0.000 0.218 77 L C 2.720 179.751 176.870 0.268 0.000 1.075 77 L CA 2.076 57.017 54.840 0.168 0.000 0.767 77 L CB -1.201 40.923 42.059 0.109 0.000 0.890 77 L HN 0.184 nan 8.230 nan 0.000 0.434 78 Y N 0.707 121.115 120.300 0.180 0.000 1.967 78 Y HA -0.447 4.103 4.550 -0.000 0.000 0.260 78 Y C 2.533 178.613 175.900 0.301 0.000 1.181 78 Y CA 1.941 60.200 58.100 0.266 0.000 1.097 78 Y CB -0.800 37.772 38.460 0.187 0.000 0.934 78 Y HN 0.202 nan 8.280 nan 0.000 0.492 79 A N -0.453 122.801 122.820 0.724 0.000 1.884 79 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 79 A C 2.370 180.253 177.584 0.499 0.000 1.197 79 A CA 3.008 55.492 52.037 0.746 0.000 0.637 79 A CB -1.563 17.730 19.000 0.488 0.000 0.827 79 A HN 0.442 nan 8.150 nan 0.000 0.450 80 V N -1.981 118.130 119.914 0.327 0.000 2.324 80 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 80 V C 2.227 178.484 176.094 0.271 0.000 1.060 80 V CA 2.252 64.707 62.300 0.257 0.000 1.042 80 V CB -1.210 30.736 31.823 0.206 0.000 0.650 80 V HN 0.911 nan 8.190 nan 0.000 0.450 81 W N 1.566 122.894 121.300 0.046 0.000 2.441 81 W HA -0.065 4.594 4.660 -0.000 0.000 0.302 81 W C 2.611 179.055 176.519 -0.125 0.000 1.191 81 W CA 1.399 58.718 57.345 -0.043 0.000 1.327 81 W CB -0.364 29.015 29.460 -0.135 0.000 1.128 81 W HN 0.057 nan 8.180 nan 0.000 0.522 82 R N 0.454 120.451 120.500 -0.838 0.000 2.117 82 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 82 R C 1.273 176.939 176.300 -1.057 0.000 1.143 82 R CA 1.901 57.161 56.100 -1.399 0.000 0.968 82 R CB -1.386 28.144 30.300 -1.283 0.000 0.863 82 R HN 0.287 nan 8.270 nan 0.000 0.444 83 F N -0.739 119.093 119.950 -0.197 0.000 2.647 83 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 83 F C 0.337 176.113 175.800 -0.039 0.000 1.106 83 F CA -0.576 57.370 58.000 -0.089 0.000 1.313 83 F CB -0.542 38.448 39.000 -0.016 0.000 1.007 83 F HN 0.074 nan 8.300 nan 0.000 0.536 84 H N 1.503 120.550 119.070 -0.038 0.000 2.897 84 H HA -0.007 4.549 4.556 -0.000 0.000 0.347 84 H C 1.742 177.067 175.328 -0.005 0.000 1.068 84 H CA 0.359 56.413 56.048 0.009 0.000 1.426 84 H CB 0.903 30.672 29.762 0.011 0.000 1.410 84 H HN 0.456 nan 8.280 nan 0.000 0.597 85 E N 3.474 123.649 120.200 -0.041 0.000 2.136 85 E HA -0.345 4.005 4.350 -0.000 0.000 0.208 85 E C 1.212 177.907 176.600 0.158 0.000 1.035 85 E CA 1.512 57.948 56.400 0.061 0.000 0.838 85 E CB -0.088 29.600 29.700 -0.020 0.000 0.748 85 E HN 0.548 nan 8.360 nan 0.000 0.459 86 K N 0.522 121.106 120.400 0.307 0.000 2.148 86 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 86 K C 2.143 178.768 176.600 0.043 0.000 1.050 86 K CA 1.232 57.592 56.287 0.121 0.000 0.942 86 K CB -0.312 32.234 32.500 0.076 0.000 0.724 86 K HN 0.074 nan 8.250 nan 0.000 0.446 87 R N 1.062 121.573 120.500 0.019 0.000 2.148 87 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 87 R C 0.043 176.287 176.300 -0.094 0.000 1.088 87 R CA 0.734 56.771 56.100 -0.106 0.000 0.985 87 R CB 0.093 30.224 30.300 -0.281 0.000 0.880 87 R HN 0.054 nan 8.270 nan 0.000 0.451 88 N N -0.036 118.651 118.700 -0.022 0.000 2.594 88 N HA 0.088 4.828 4.740 -0.000 0.000 0.280 88 N C -0.637 174.895 175.510 0.037 0.000 1.156 88 N CA -0.278 52.777 53.050 0.009 0.000 0.831 88 N CB 1.127 39.652 38.487 0.064 0.000 1.379 88 N HN -0.134 nan 8.380 nan 0.000 0.536 89 K N 0.843 121.258 120.400 0.026 0.000 2.366 89 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 89 K C 0.106 176.720 176.600 0.022 0.000 1.044 89 K CA 0.508 56.810 56.287 0.025 0.000 0.973 89 K CB 0.615 33.126 32.500 0.019 0.000 0.767 89 K HN 0.251 nan 8.250 nan 0.000 0.475 90 V N 3.571 123.502 119.914 0.028 0.000 2.448 90 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 90 V C -2.238 173.875 176.094 0.031 0.000 1.025 90 V CA -2.015 60.299 62.300 0.023 0.000 0.859 90 V CB 1.638 33.474 31.823 0.022 0.000 0.988 90 V HN 0.031 nan 8.190 nan 0.000 0.431 91 P HA 0.307 nan 4.420 nan 0.000 0.270 91 P C -0.428 176.869 177.300 -0.005 0.000 1.227 91 P CA 0.076 63.168 63.100 -0.013 0.000 0.788 91 P CB 0.548 32.223 31.700 -0.042 0.000 0.926 92 A N 1.612 124.409 122.820 -0.038 0.000 2.282 92 A HA 0.614 4.934 4.320 -0.000 0.000 0.324 92 A C 0.291 177.817 177.584 -0.097 0.000 1.119 92 A CA -0.571 51.466 52.037 0.001 0.000 0.880 92 A CB 1.006 20.093 19.000 0.146 0.000 1.294 92 A HN 0.492 nan 8.150 nan 0.000 0.493 93 R N -0.285 120.198 120.500 -0.029 0.000 2.659 93 R HA 0.221 4.561 4.340 -0.000 0.000 0.418 93 R C -1.013 175.260 176.300 -0.045 0.000 1.076 93 R CA -0.098 55.959 56.100 -0.071 0.000 1.093 93 R CB 0.099 30.395 30.300 -0.007 0.000 1.400 93 R HN 0.655 nan 8.270 nan 0.000 0.583 94 F N -1.271 118.650 119.950 -0.049 0.000 2.370 94 F HA 0.410 4.937 4.527 -0.000 0.000 0.324 94 F C 1.273 177.049 175.800 -0.041 0.000 1.116 94 F CA -0.359 57.588 58.000 -0.088 0.000 1.123 94 F CB 0.827 39.742 39.000 -0.141 0.000 1.238 94 F HN -0.127 nan 8.300 nan 0.000 0.536 95 T N -3.358 111.286 114.554 0.151 0.000 3.009 95 T HA 0.203 4.553 4.350 -0.000 0.000 0.267 95 T C -0.229 174.655 174.700 0.306 0.000 0.942 95 T CA 0.251 62.457 62.100 0.176 0.000 0.883 95 T CB -0.605 68.394 68.868 0.220 0.000 1.192 95 T HN 0.976 nan 8.240 nan 0.000 0.524 96 H N 0.085 119.272 119.070 0.195 0.000 2.865 96 H HA 0.668 5.224 4.556 -0.000 0.000 0.362 96 H C -1.919 173.438 175.328 0.048 0.000 1.114 96 H CA -0.822 55.294 56.048 0.112 0.000 1.208 96 H CB 1.561 31.360 29.762 0.061 0.000 1.727 96 H HN 0.101 nan 8.280 nan 0.000 0.534 97 N N 2.448 121.146 118.700 -0.003 0.000 2.648 97 N HA 0.108 4.848 4.740 -0.000 0.000 0.261 97 N C 0.075 175.499 175.510 -0.144 0.000 1.138 97 N CA -0.165 52.810 53.050 -0.125 0.000 0.804 97 N CB 1.303 39.666 38.487 -0.206 0.000 1.237 97 N HN 0.609 nan 8.380 nan 0.000 0.532 98 S N 3.543 119.205 115.700 -0.064 0.000 2.392 98 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 98 S C -0.978 173.524 174.600 -0.164 0.000 1.041 98 S CA 1.443 59.592 58.200 -0.086 0.000 1.100 98 S CB -1.162 62.021 63.200 -0.029 0.000 1.029 98 S HN 0.497 nan 8.310 nan 0.000 0.424 99 P HA -0.152 nan 4.420 nan 0.000 0.216 99 P C 1.758 178.915 177.300 -0.237 0.000 1.167 99 P CA 0.911 63.921 63.100 -0.150 0.000 0.914 99 P CB -0.188 31.444 31.700 -0.114 0.000 0.793 100 L N -0.153 120.879 121.223 -0.320 0.000 2.079 100 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 100 L C 2.071 178.372 176.870 -0.950 0.000 1.081 100 L CA 1.901 56.445 54.840 -0.493 0.000 0.752 100 L CB -1.284 40.466 42.059 -0.514 0.000 0.896 100 L HN -0.001 nan 8.230 nan 0.000 0.433 101 E N -0.218 119.384 120.200 -0.996 0.000 2.007 101 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 101 E C 2.263 178.516 176.600 -0.578 0.000 0.999 101 E CA 1.819 57.499 56.400 -1.200 0.000 0.811 101 E CB -0.360 29.070 29.700 -0.450 0.000 0.762 101 E HN 0.550 nan 8.360 nan 0.000 0.450 102 I N 1.682 122.078 120.570 -0.291 0.000 2.121 102 I HA -0.384 3.785 4.170 -0.000 0.000 0.243 102 I C 2.715 178.770 176.117 -0.103 0.000 1.047 102 I CA 1.464 62.683 61.300 -0.134 0.000 1.308 102 I CB -0.630 37.309 38.000 -0.102 0.000 1.015 102 I HN 0.108 nan 8.210 nan 0.000 0.410 103 A N 1.059 123.793 122.820 -0.144 0.000 1.903 103 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 103 A C 1.845 179.463 177.584 0.057 0.000 1.191 103 A CA 2.326 54.331 52.037 -0.054 0.000 0.638 103 A CB -1.218 17.742 19.000 -0.066 0.000 0.823 103 A HN 0.794 nan 8.150 nan 0.000 0.451 104 W N -1.099 120.197 121.300 -0.007 0.000 3.405 104 W HA 0.428 5.088 4.660 -0.000 0.000 0.300 104 W C 0.614 177.122 176.519 -0.019 0.000 1.286 104 W CA 0.599 57.933 57.345 -0.018 0.000 1.762 104 W CB -1.244 28.212 29.460 -0.007 0.000 1.087 104 W HN 0.063 nan 8.180 nan 0.000 0.703 105 T N 0.335 115.060 114.554 0.284 0.000 2.964 105 T HA 0.079 4.428 4.350 -0.000 0.000 0.250 105 T C 1.661 176.419 174.700 0.097 0.000 0.982 105 T CA 0.227 62.444 62.100 0.195 0.000 0.959 105 T CB 0.361 69.347 68.868 0.196 0.000 1.141 105 T HN -0.118 nan 8.240 nan 0.000 0.494 106 I N 1.412 122.023 120.570 0.069 0.000 2.235 106 I HA -0.006 4.164 4.170 -0.000 0.000 0.241 106 I C 2.547 178.686 176.117 0.036 0.000 1.085 106 I CA 0.652 61.976 61.300 0.041 0.000 1.378 106 I CB -1.553 36.461 38.000 0.023 0.000 1.076 106 I HN 0.074 nan 8.210 nan 0.000 0.415 107 V N 3.238 123.176 119.914 0.040 0.000 2.222 107 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 107 V C -0.242 175.854 176.094 0.003 0.000 1.060 107 V CA 2.724 65.034 62.300 0.017 0.000 1.027 107 V CB -1.638 30.187 31.823 0.003 0.000 0.644 107 V HN 0.169 nan 8.190 nan 0.000 0.448 108 P HA -0.202 nan 4.420 nan 0.000 0.214 108 P C 1.863 179.165 177.300 0.003 0.000 1.169 108 P CA 2.356 65.450 63.100 -0.010 0.000 0.908 108 P CB -0.220 31.479 31.700 -0.002 0.000 0.791 109 I N -1.032 119.548 120.570 0.018 0.000 2.113 109 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 109 I C 2.517 178.646 176.117 0.021 0.000 1.064 109 I CA 1.595 62.907 61.300 0.020 0.000 1.320 109 I CB -0.944 37.071 38.000 0.026 0.000 1.028 109 I HN -0.189 nan 8.210 nan 0.000 0.406 110 V N 0.751 120.678 119.914 0.021 0.000 2.287 110 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 110 V C 2.299 178.413 176.094 0.034 0.000 1.053 110 V CA 2.031 64.347 62.300 0.027 0.000 1.027 110 V CB -0.373 31.466 31.823 0.026 0.000 0.646 110 V HN 0.330 nan 8.190 nan 0.000 0.447 111 I N -0.608 119.973 120.570 0.018 0.000 2.145 111 I HA -0.337 3.833 4.170 -0.000 0.000 0.244 111 I C 2.287 178.426 176.117 0.037 0.000 1.075 111 I CA 1.813 63.120 61.300 0.011 0.000 1.332 111 I CB -0.237 37.745 38.000 -0.030 0.000 1.033 111 I HN 0.282 nan 8.210 nan 0.000 0.410 112 L N -0.512 120.728 121.223 0.028 0.000 1.994 112 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 112 L C 2.616 179.520 176.870 0.057 0.000 1.071 112 L CA 1.167 56.031 54.840 0.040 0.000 0.745 112 L CB -0.959 41.114 42.059 0.025 0.000 0.892 112 L HN 0.106 nan 8.230 nan 0.000 0.431 113 V N 0.705 120.644 119.914 0.042 0.000 2.236 113 V HA -0.421 3.699 4.120 -0.000 0.000 0.255 113 V C 2.876 179.003 176.094 0.056 0.000 1.068 113 V CA 2.194 64.514 62.300 0.033 0.000 1.044 113 V CB -1.307 30.529 31.823 0.023 0.000 0.653 113 V HN 0.553 nan 8.190 nan 0.000 0.448 114 A N 0.046 122.931 122.820 0.108 0.000 1.882 114 A HA -0.334 3.985 4.320 -0.000 0.000 0.220 114 A C 2.158 179.946 177.584 0.341 0.000 1.253 114 A CA 2.829 55.005 52.037 0.232 0.000 0.664 114 A CB -0.908 18.268 19.000 0.292 0.000 0.838 114 A HN 0.536 nan 8.150 nan 0.000 0.460 115 I N -0.333 120.435 120.570 0.330 0.000 2.248 115 I HA -0.277 3.892 4.170 -0.000 0.000 0.248 115 I C 2.591 178.846 176.117 0.231 0.000 1.107 115 I CA 1.112 62.642 61.300 0.384 0.000 1.373 115 I CB -0.625 37.512 38.000 0.229 0.000 1.055 115 I HN 0.475 nan 8.210 nan 0.000 0.418 116 G N 0.442 109.304 108.800 0.104 0.000 2.639 116 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 116 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 116 G C 1.847 176.700 174.900 -0.078 0.000 1.267 116 G CA 1.084 46.188 45.100 0.008 0.000 0.801 116 G HN 0.499 nan 8.290 nan 0.000 0.592 117 A N 0.152 122.861 122.820 -0.186 0.000 1.985 117 A HA -0.111 4.208 4.320 -0.000 0.000 0.223 117 A C 2.031 179.261 177.584 -0.589 0.000 1.189 117 A CA 2.142 53.909 52.037 -0.450 0.000 0.658 117 A CB -0.611 17.980 19.000 -0.682 0.000 0.820 117 A HN 0.409 nan 8.150 nan 0.000 0.464 118 F N -1.499 118.453 119.950 0.004 0.000 2.727 118 F HA 0.242 4.769 4.527 -0.000 0.000 0.302 118 F C 2.330 178.135 175.800 0.009 0.000 1.097 118 F CA 0.577 58.556 58.000 -0.034 0.000 1.330 118 F CB -0.013 38.890 39.000 -0.161 0.000 1.084 118 F HN 0.241 nan 8.300 nan 0.000 0.578 119 S N -0.262 115.500 115.700 0.103 0.000 2.541 119 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 119 S C 2.003 176.561 174.600 -0.070 0.000 1.025 119 S CA 0.145 58.385 58.200 0.065 0.000 0.917 119 S CB -0.456 62.795 63.200 0.084 0.000 0.859 119 S HN 0.176 nan 8.310 nan 0.000 0.584 120 L N 2.203 123.317 121.223 -0.181 0.000 1.978 120 L HA -0.169 4.171 4.340 -0.000 0.000 0.235 120 L C -0.762 175.775 176.870 -0.555 0.000 1.094 120 L CA 2.393 56.964 54.840 -0.448 0.000 0.814 120 L CB -1.975 39.774 42.059 -0.517 0.000 0.911 120 L HN 0.254 nan 8.230 nan 0.000 0.442 121 P HA -0.251 nan 4.420 nan 0.000 0.230 121 P C 1.690 178.942 177.300 -0.080 0.000 1.150 121 P CA 2.058 65.030 63.100 -0.214 0.000 0.933 121 P CB -0.144 31.481 31.700 -0.125 0.000 0.785 122 V N -1.651 118.234 119.914 -0.048 0.000 2.667 122 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 122 V C 2.363 178.494 176.094 0.061 0.000 1.065 122 V CA 1.391 63.707 62.300 0.026 0.000 1.083 122 V CB -1.163 30.695 31.823 0.058 0.000 0.692 122 V HN 0.071 nan 8.190 nan 0.000 0.468 123 L N -0.562 120.674 121.223 0.021 0.000 2.005 123 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 123 L C 2.323 179.371 176.870 0.296 0.000 1.072 123 L CA 2.059 56.968 54.840 0.116 0.000 0.744 123 L CB -0.628 41.465 42.059 0.056 0.000 0.895 123 L HN 0.167 nan 8.230 nan 0.000 0.433 124 F N 0.535 120.519 119.950 0.056 0.000 2.126 124 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 124 F C 2.559 178.405 175.800 0.076 0.000 1.096 124 F CA 1.413 59.444 58.000 0.051 0.000 1.255 124 F CB -1.736 37.280 39.000 0.026 0.000 0.997 124 F HN 0.404 nan 8.300 nan 0.000 0.479 125 N N 0.650 119.528 118.700 0.297 0.000 2.069 125 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 125 N C 1.823 177.561 175.510 0.380 0.000 1.031 125 N CA 1.661 54.867 53.050 0.260 0.000 0.852 125 N CB -0.320 38.296 38.487 0.215 0.000 1.018 125 N HN 0.502 nan 8.380 nan 0.000 0.423 126 Q N -1.340 118.643 119.800 0.306 0.000 2.378 126 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 126 Q C 0.994 177.173 176.000 0.298 0.000 0.954 126 Q CA 0.708 56.696 55.803 0.307 0.000 0.901 126 Q CB 0.236 29.055 28.738 0.136 0.000 0.981 126 Q HN 0.391 nan 8.270 nan 0.000 0.483 127 Q N 0.618 120.568 119.800 0.250 0.000 2.247 127 Q HA 0.146 4.486 4.340 -0.000 0.000 0.211 127 Q C -0.423 175.644 176.000 0.112 0.000 0.861 127 Q CA 0.263 56.174 55.803 0.180 0.000 0.949 127 Q CB 1.068 29.895 28.738 0.149 0.000 1.115 127 Q HN 0.517 nan 8.270 nan 0.000 0.507 128 E N 1.264 121.521 120.200 0.094 0.000 2.073 128 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 128 E C -0.901 175.645 176.600 -0.090 0.000 0.917 128 E CA -0.408 55.981 56.400 -0.019 0.000 0.757 128 E CB 0.408 30.065 29.700 -0.070 0.000 1.111 128 E HN 0.043 nan 8.360 nan 0.000 0.410 129 I N 6.787 127.306 120.570 -0.086 0.000 2.452 129 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 129 I C -1.701 174.265 176.117 -0.253 0.000 1.079 129 I CA -1.514 59.686 61.300 -0.168 0.000 1.387 129 I CB 0.456 38.451 38.000 -0.008 0.000 1.404 129 I HN 0.495 nan 8.210 nan 0.000 0.522 130 P HA 0.166 nan 4.420 nan 0.000 0.275 130 P C -0.847 176.329 177.300 -0.207 0.000 1.270 130 P CA -0.623 62.257 63.100 -0.366 0.000 0.791 130 P CB 0.373 31.732 31.700 -0.569 0.000 1.089 131 E N -0.315 119.784 120.200 -0.169 0.000 2.415 131 E HA 0.357 4.707 4.350 -0.000 0.000 0.260 131 E C 0.024 176.571 176.600 -0.087 0.000 1.016 131 E CA 0.075 56.413 56.400 -0.104 0.000 0.924 131 E CB -0.272 29.374 29.700 -0.091 0.000 0.961 131 E HN 0.439 nan 8.360 nan 0.000 0.459 132 A N 3.050 125.840 122.820 -0.050 0.000 2.304 132 A HA 0.219 4.539 4.320 -0.000 0.000 0.271 132 A C 0.280 177.855 177.584 -0.014 0.000 1.091 132 A CA -0.447 51.573 52.037 -0.027 0.000 0.812 132 A CB 0.505 19.500 19.000 -0.008 0.000 1.056 132 A HN 0.611 nan 8.150 nan 0.000 0.489 133 D N -0.513 119.881 120.400 -0.009 0.000 2.454 133 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 133 D C -0.034 176.299 176.300 0.055 0.000 1.088 133 D CA 0.767 54.775 54.000 0.013 0.000 0.855 133 D CB 0.957 41.756 40.800 -0.002 0.000 1.025 133 D HN 0.198 nan 8.370 nan 0.000 0.502 134 V N -0.743 119.194 119.914 0.039 0.000 3.202 134 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 134 V C -1.152 174.968 176.094 0.043 0.000 1.283 134 V CA -0.463 61.892 62.300 0.092 0.000 1.065 134 V CB 2.649 34.533 31.823 0.103 0.000 1.079 134 V HN -0.121 nan 8.190 nan 0.000 0.448 135 T N 0.935 115.517 114.554 0.047 0.000 3.842 135 T HA 0.396 4.746 4.350 -0.000 0.000 0.336 135 T C -0.815 173.825 174.700 -0.099 0.000 0.900 135 T CA -0.224 61.868 62.100 -0.014 0.000 1.022 135 T CB 1.218 70.092 68.868 0.010 0.000 1.068 135 T HN 0.384 nan 8.240 nan 0.000 0.464 136 V N 2.585 122.379 119.914 -0.200 0.000 3.369 136 V HA 0.652 4.772 4.120 -0.000 0.000 0.309 136 V C 0.217 176.174 176.094 -0.229 0.000 1.069 136 V CA -0.781 61.313 62.300 -0.342 0.000 1.042 136 V CB 1.786 33.360 31.823 -0.415 0.000 1.192 136 V HN 0.736 nan 8.190 nan 0.000 0.447 137 K N 0.678 120.936 120.400 -0.237 0.000 2.578 137 K HA 0.578 4.897 4.320 -0.000 0.000 0.250 137 K C -2.100 174.296 176.600 -0.340 0.000 0.955 137 K CA -0.436 55.716 56.287 -0.225 0.000 0.825 137 K CB 1.982 34.398 32.500 -0.140 0.000 1.151 137 K HN 0.406 nan 8.250 nan 0.000 0.432 138 V N 4.031 123.670 119.914 -0.458 0.000 2.311 138 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 138 V C -0.508 175.365 176.094 -0.369 0.000 1.022 138 V CA -0.444 61.467 62.300 -0.649 0.000 0.830 138 V CB 1.440 32.591 31.823 -1.121 0.000 1.012 138 V HN 0.798 nan 8.190 nan 0.000 0.452 139 T N 4.167 118.536 114.554 -0.307 0.000 2.832 139 T HA 0.314 4.664 4.350 -0.000 0.000 0.313 139 T C 0.764 175.118 174.700 -0.577 0.000 1.035 139 T CA -0.293 61.569 62.100 -0.397 0.000 0.950 139 T CB 0.964 69.578 68.868 -0.423 0.000 0.984 139 T HN 0.799 nan 8.240 nan 0.000 0.486 140 G N 3.274 111.782 108.800 -0.486 0.000 2.363 140 G HA2 0.260 4.219 3.960 -0.000 0.000 0.285 140 G HA3 0.260 4.219 3.960 -0.000 0.000 0.285 140 G C -0.672 173.493 174.900 -1.225 0.000 1.084 140 G CA 0.055 44.583 45.100 -0.954 0.000 1.216 140 G HN 0.623 nan 8.290 nan 0.000 0.429 141 Y N 0.515 120.122 120.300 -1.156 0.000 2.352 141 Y HA 0.250 4.800 4.550 -0.000 0.000 0.326 141 Y C 1.148 176.322 175.900 -1.209 0.000 1.166 141 Y CA -0.702 56.734 58.100 -1.108 0.000 1.182 141 Y CB 1.251 38.695 38.460 -1.694 0.000 1.216 141 Y HN 0.454 nan 8.280 nan 0.000 0.474 142 Q N 3.343 122.744 119.800 -0.666 0.000 2.264 142 Q HA -0.155 4.184 4.340 -0.000 0.000 0.296 142 Q C -1.004 174.603 176.000 -0.656 0.000 1.103 142 Q CA 0.755 56.004 55.803 -0.924 0.000 0.967 142 Q CB 0.027 27.892 28.738 -1.455 0.000 1.090 142 Q HN 0.724 nan 8.270 nan 0.000 0.379 143 W N 2.035 123.205 121.300 -0.218 0.000 3.910 143 W HA -0.243 4.416 4.660 -0.000 0.000 0.355 143 W C -0.811 175.696 176.519 -0.020 0.000 1.359 143 W CA 0.621 57.940 57.345 -0.044 0.000 0.732 143 W CB -3.278 26.252 29.460 0.117 0.000 2.472 143 W HN 0.782 nan 8.180 nan 0.000 1.296 144 Y N -5.105 115.006 120.300 -0.313 0.000 2.889 144 Y HA 0.577 5.126 4.550 -0.000 0.000 0.379 144 Y C -0.630 174.984 175.900 -0.478 0.000 1.179 144 Y CA -2.818 55.017 58.100 -0.442 0.000 1.178 144 Y CB -0.100 37.806 38.460 -0.923 0.000 1.460 144 Y HN -0.154 nan 8.280 nan 0.000 0.472 145 W N 0.289 121.623 121.300 0.056 0.000 2.767 145 W HA 0.809 5.468 4.660 -0.000 0.000 0.375 145 W C -0.017 176.607 176.519 0.175 0.000 1.461 145 W CA -0.755 56.590 57.345 -0.001 0.000 1.415 145 W CB 2.058 31.563 29.460 0.075 0.000 1.581 145 W HN 0.912 nan 8.180 nan 0.000 0.672 146 G N 0.565 109.528 108.800 0.273 0.000 2.733 146 G HA2 0.560 4.520 3.960 -0.000 0.000 0.289 146 G HA3 0.560 4.520 3.960 -0.000 0.000 0.289 146 G C -2.385 172.452 174.900 -0.106 0.000 1.473 146 G CA -0.503 44.773 45.100 0.293 0.000 1.123 146 G HN 0.255 nan 8.290 nan 0.000 0.544 147 Y N 0.630 120.841 120.300 -0.149 0.000 2.420 147 Y HA 0.639 5.188 4.550 -0.000 0.000 0.334 147 Y C 0.610 176.291 175.900 -0.364 0.000 1.094 147 Y CA -0.550 57.355 58.100 -0.325 0.000 1.126 147 Y CB 2.382 40.596 38.460 -0.409 0.000 1.217 147 Y HN 0.444 nan 8.280 nan 0.000 0.462 148 E N 1.589 121.757 120.200 -0.054 0.000 2.292 148 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 148 E C -1.929 174.767 176.600 0.161 0.000 0.881 148 E CA -0.938 55.496 56.400 0.057 0.000 0.754 148 E CB 1.849 31.552 29.700 0.005 0.000 1.201 148 E HN 0.445 nan 8.360 nan 0.000 0.425 149 Y N 2.214 122.573 120.300 0.097 0.000 2.712 149 Y HA 0.238 4.787 4.550 -0.000 0.000 0.328 149 Y C -1.860 174.105 175.900 0.108 0.000 0.995 149 Y CA -2.815 55.378 58.100 0.154 0.000 1.283 149 Y CB 0.593 39.219 38.460 0.277 0.000 1.092 149 Y HN 0.423 nan 8.280 nan 0.000 0.519 150 P HA -0.184 nan 4.420 nan 0.000 0.216 150 P C 0.748 178.117 177.300 0.114 0.000 1.154 150 P CA 1.730 64.899 63.100 0.114 0.000 0.865 150 P CB 0.612 32.350 31.700 0.065 0.000 0.789 151 D N -0.602 119.880 120.400 0.137 0.000 2.149 151 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 151 D C 1.637 178.003 176.300 0.109 0.000 0.972 151 D CA 1.012 55.079 54.000 0.113 0.000 0.835 151 D CB -0.371 40.502 40.800 0.121 0.000 0.966 151 D HN 0.211 nan 8.370 nan 0.000 0.476 152 E N 0.482 120.775 120.200 0.156 0.000 2.489 152 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 152 E C 0.287 176.931 176.600 0.073 0.000 1.057 152 E CA -0.025 56.434 56.400 0.099 0.000 0.866 152 E CB -0.005 29.758 29.700 0.106 0.000 0.916 152 E HN 0.436 nan 8.360 nan 0.000 0.500 153 E N 0.482 120.745 120.200 0.104 0.000 2.513 153 E HA -0.216 4.134 4.350 -0.000 0.000 0.257 153 E C -0.904 175.761 176.600 0.108 0.000 1.098 153 E CA 0.055 56.508 56.400 0.089 0.000 0.752 153 E CB -1.391 28.342 29.700 0.055 0.000 1.324 153 E HN 0.253 nan 8.360 nan 0.000 0.403 154 I N 0.629 121.294 120.570 0.159 0.000 2.404 154 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 154 I C -0.036 176.218 176.117 0.228 0.000 0.992 154 I CA -0.724 60.698 61.300 0.203 0.000 1.149 154 I CB 2.098 40.168 38.000 0.116 0.000 1.315 154 I HN -0.012 nan 8.210 nan 0.000 0.446 155 S N 6.011 121.826 115.700 0.190 0.000 2.652 155 S HA 0.668 5.138 4.470 -0.000 0.000 0.273 155 S C -0.959 173.553 174.600 -0.148 0.000 1.172 155 S CA -0.639 57.545 58.200 -0.028 0.000 1.009 155 S CB 1.090 64.306 63.200 0.027 0.000 1.094 155 S HN 0.541 nan 8.310 nan 0.000 0.471 156 F N -0.025 119.843 119.950 -0.137 0.000 2.668 156 F HA 0.800 5.326 4.527 -0.000 0.000 0.309 156 F C -0.830 175.029 175.800 0.099 0.000 1.117 156 F CA -1.143 56.684 58.000 -0.288 0.000 0.951 156 F CB 0.981 39.512 39.000 -0.782 0.000 1.323 156 F HN 0.316 nan 8.300 nan 0.000 0.451 157 E N 0.723 121.152 120.200 0.381 0.000 2.227 157 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 157 E C -1.229 175.729 176.600 0.596 0.000 0.907 157 E CA -1.296 55.380 56.400 0.459 0.000 0.786 157 E CB 2.181 32.075 29.700 0.323 0.000 1.191 157 E HN 0.707 nan 8.360 nan 0.000 0.411 158 S N 1.993 118.062 115.700 0.614 0.000 2.593 158 S HA 0.627 5.097 4.470 -0.000 0.000 0.297 158 S C -1.317 173.544 174.600 0.435 0.000 1.112 158 S CA -0.324 58.232 58.200 0.594 0.000 1.043 158 S CB 0.563 64.135 63.200 0.620 0.000 1.054 158 S HN 0.477 nan 8.310 nan 0.000 0.516 159 Y N 0.604 121.116 120.300 0.353 0.000 2.677 159 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 159 Y C 0.152 176.191 175.900 0.232 0.000 1.154 159 Y CA -1.057 57.217 58.100 0.289 0.000 1.070 159 Y CB 1.689 40.263 38.460 0.189 0.000 1.294 159 Y HN 0.799 nan 8.280 nan 0.000 0.475 160 M N 0.847 120.653 119.600 0.343 0.000 2.197 160 M HA 0.357 4.836 4.480 -0.000 0.000 0.305 160 M C 0.447 176.862 176.300 0.192 0.000 1.162 160 M CA 0.308 55.717 55.300 0.181 0.000 1.099 160 M CB 0.555 33.223 32.600 0.113 0.000 1.430 160 M HN 0.725 nan 8.290 nan 0.000 0.481 161 I N 0.498 121.155 120.570 0.144 0.000 2.928 161 I HA 0.018 4.188 4.170 -0.000 0.000 0.266 161 I C 1.766 178.006 176.117 0.205 0.000 1.234 161 I CA 0.815 62.228 61.300 0.188 0.000 1.483 161 I CB -0.736 37.388 38.000 0.207 0.000 1.097 161 I HN 0.934 nan 8.210 nan 0.000 0.455 162 G N 0.509 109.455 108.800 0.242 0.000 2.712 162 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.212 162 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.212 162 G C 0.711 175.679 174.900 0.114 0.000 1.142 162 G CA -0.169 45.082 45.100 0.251 0.000 0.789 162 G HN 0.349 nan 8.290 nan 0.000 0.535 163 S N 1.718 117.495 115.700 0.129 0.000 2.561 163 S HA 0.079 4.549 4.470 -0.000 0.000 0.294 163 S C -1.447 173.202 174.600 0.081 0.000 1.294 163 S CA -0.494 57.791 58.200 0.141 0.000 1.055 163 S CB 1.187 64.566 63.200 0.299 0.000 0.819 163 S HN 0.061 nan 8.310 nan 0.000 0.503 164 P HA -0.041 nan 4.420 nan 0.000 0.229 164 P C 1.148 178.455 177.300 0.013 0.000 1.150 164 P CA 0.936 64.058 63.100 0.037 0.000 0.765 164 P CB -0.171 31.555 31.700 0.044 0.000 0.783 165 A N -0.115 122.702 122.820 -0.006 0.000 2.032 165 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 165 A C 1.644 179.135 177.584 -0.155 0.000 1.165 165 A CA 2.215 54.151 52.037 -0.169 0.000 0.645 165 A CB -1.447 17.339 19.000 -0.357 0.000 0.807 165 A HN 0.356 nan 8.150 nan 0.000 0.453 166 T N -5.892 108.630 114.554 -0.054 0.000 3.415 166 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 166 T C 1.084 175.785 174.700 0.002 0.000 1.007 166 T CA 0.700 62.786 62.100 -0.022 0.000 0.958 166 T CB 0.173 69.054 68.868 0.021 0.000 1.171 166 T HN 1.677 nan 8.240 nan 0.000 0.500 167 G N 0.792 109.589 108.800 -0.006 0.000 2.363 167 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.238 167 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.238 167 G C 0.658 175.559 174.900 0.002 0.000 1.062 167 G CA -0.119 44.980 45.100 -0.002 0.000 0.629 167 G HN 1.136 nan 8.290 nan 0.000 0.514 168 G N -0.226 108.581 108.800 0.012 0.000 2.599 168 G HA2 0.469 4.428 3.960 -0.000 0.000 0.264 168 G HA3 0.469 4.428 3.960 -0.000 0.000 0.264 168 G C -0.091 174.807 174.900 -0.004 0.000 1.200 168 G CA 0.454 45.559 45.100 0.009 0.000 0.896 168 G HN 0.246 nan 8.290 nan 0.000 0.536 169 D N 0.521 120.906 120.400 -0.026 0.000 2.772 169 D HA 0.106 4.746 4.640 -0.000 0.000 0.272 169 D C 0.099 176.318 176.300 -0.134 0.000 1.314 169 D CA -0.489 53.473 54.000 -0.063 0.000 0.835 169 D CB 0.109 40.878 40.800 -0.052 0.000 1.080 169 D HN 0.331 nan 8.370 nan 0.000 0.482 170 N N 1.875 120.501 118.700 -0.123 0.000 2.756 170 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 170 N C -0.420 175.079 175.510 -0.019 0.000 1.062 170 N CA 0.803 53.685 53.050 -0.279 0.000 0.696 170 N CB -0.981 36.872 38.487 -1.057 0.000 0.946 170 N HN 0.611 nan 8.380 nan 0.000 0.548 171 R N -2.830 117.784 120.500 0.189 0.000 2.664 171 R HA 0.438 4.778 4.340 -0.000 0.000 0.260 171 R C -0.584 175.525 176.300 -0.318 0.000 1.062 171 R CA -1.052 55.084 56.100 0.061 0.000 0.902 171 R CB 0.366 30.662 30.300 -0.006 0.000 1.258 171 R HN -0.104 nan 8.270 nan 0.000 0.465 172 M N 2.527 121.773 119.600 -0.590 0.000 2.240 172 M HA 0.127 4.607 4.480 -0.000 0.000 0.346 172 M C -0.537 175.598 176.300 -0.276 0.000 1.236 172 M CA 1.353 56.314 55.300 -0.565 0.000 0.986 172 M CB 0.427 32.787 32.600 -0.399 0.000 1.786 172 M HN 0.833 nan 8.290 nan 0.000 0.457 173 S N 4.372 119.937 115.700 -0.225 0.000 2.537 173 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 173 S C -2.545 171.996 174.600 -0.098 0.000 1.148 173 S CA -1.123 57.002 58.200 -0.126 0.000 0.868 173 S CB 1.504 64.647 63.200 -0.095 0.000 1.115 173 S HN 0.492 nan 8.310 nan 0.000 0.461 174 P HA -0.237 nan 4.420 nan 0.000 0.219 174 P C 1.166 178.441 177.300 -0.041 0.000 1.159 174 P CA 2.166 65.238 63.100 -0.046 0.000 0.944 174 P CB -0.103 31.577 31.700 -0.033 0.000 0.792 175 E N -0.772 119.408 120.200 -0.035 0.000 2.082 175 E HA -0.211 4.139 4.350 -0.000 0.000 0.215 175 E C 2.023 178.612 176.600 -0.018 0.000 1.048 175 E CA 1.765 58.152 56.400 -0.021 0.000 0.869 175 E CB -1.605 28.084 29.700 -0.019 0.000 0.773 175 E HN 0.003 nan 8.360 nan 0.000 0.466 176 V N 0.728 120.615 119.914 -0.045 0.000 2.231 176 V HA -0.351 3.768 4.120 -0.000 0.000 0.248 176 V C 2.299 178.373 176.094 -0.033 0.000 1.054 176 V CA 2.328 64.600 62.300 -0.046 0.000 1.015 176 V CB -0.647 31.076 31.823 -0.166 0.000 0.638 176 V HN 0.332 nan 8.190 nan 0.000 0.444 177 E N 0.234 120.390 120.200 -0.074 0.000 2.063 177 E HA -0.386 3.963 4.350 -0.000 0.000 0.221 177 E C 2.391 178.996 176.600 0.008 0.000 1.052 177 E CA 2.533 58.910 56.400 -0.039 0.000 0.891 177 E CB -0.347 29.324 29.700 -0.048 0.000 0.792 177 E HN 0.834 nan 8.360 nan 0.000 0.482 178 Q N -0.015 119.788 119.800 0.004 0.000 2.197 178 Q HA -0.286 4.054 4.340 -0.000 0.000 0.207 178 Q C 2.105 178.126 176.000 0.035 0.000 0.984 178 Q CA 1.761 57.574 55.803 0.016 0.000 0.869 178 Q CB -0.340 28.402 28.738 0.007 0.000 0.906 178 Q HN 0.438 nan 8.270 nan 0.000 0.426 179 Q N 0.666 120.493 119.800 0.044 0.000 2.020 179 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 179 Q C 2.343 178.407 176.000 0.107 0.000 0.982 179 Q CA 1.803 57.647 55.803 0.068 0.000 0.838 179 Q CB -0.149 28.634 28.738 0.073 0.000 0.899 179 Q HN 0.483 nan 8.270 nan 0.000 0.423 180 L N 0.284 121.586 121.223 0.131 0.000 2.046 180 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 180 L C 2.342 179.306 176.870 0.156 0.000 1.077 180 L CA 0.998 55.962 54.840 0.207 0.000 0.747 180 L CB -0.663 41.526 42.059 0.218 0.000 0.896 180 L HN 0.198 nan 8.230 nan 0.000 0.432 181 I N -0.335 120.292 120.570 0.094 0.000 2.118 181 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 181 I C 2.627 178.760 176.117 0.027 0.000 1.070 181 I CA 1.240 62.573 61.300 0.055 0.000 1.327 181 I CB -0.524 37.496 38.000 0.034 0.000 1.034 181 I HN 0.275 nan 8.210 nan 0.000 0.405 182 E N 0.942 121.161 120.200 0.033 0.000 2.204 182 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 182 E C 2.244 178.846 176.600 0.002 0.000 0.990 182 E CA 1.271 57.681 56.400 0.016 0.000 0.821 182 E CB -0.240 29.474 29.700 0.023 0.000 0.750 182 E HN 0.533 nan 8.360 nan 0.000 0.477 183 A N -0.254 122.582 122.820 0.026 0.000 1.898 183 A HA 0.079 4.398 4.320 -0.000 0.000 0.216 183 A C 1.840 179.265 177.584 -0.265 0.000 1.181 183 A CA 1.952 53.976 52.037 -0.022 0.000 0.620 183 A CB -0.200 18.915 19.000 0.193 0.000 0.819 183 A HN 0.335 nan 8.150 nan 0.000 0.442 184 G N -3.893 104.753 108.800 -0.256 0.000 2.164 184 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.154 184 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.154 184 G C -0.186 174.487 174.900 -0.379 0.000 1.014 184 G CA -0.001 44.899 45.100 -0.333 0.000 0.683 184 G HN 0.361 nan 8.290 nan 0.000 0.500 185 Y N 0.625 120.968 120.300 0.073 0.000 2.602 185 Y HA 0.831 5.381 4.550 -0.000 0.000 0.330 185 Y C 0.712 176.659 175.900 0.078 0.000 1.114 185 Y CA -1.156 57.001 58.100 0.095 0.000 1.182 185 Y CB 1.805 40.352 38.460 0.145 0.000 1.305 185 Y HN 0.057 nan 8.280 nan 0.000 0.502 186 S N 0.163 116.032 115.700 0.281 0.000 2.537 186 S HA 0.314 4.783 4.470 -0.000 0.000 0.301 186 S C 1.111 175.799 174.600 0.147 0.000 1.092 186 S CA -0.888 57.409 58.200 0.162 0.000 1.048 186 S CB 1.437 64.709 63.200 0.119 0.000 1.053 186 S HN 0.741 nan 8.310 nan 0.000 0.501 187 R N 1.590 122.147 120.500 0.095 0.000 2.208 187 R HA -0.222 4.118 4.340 -0.000 0.000 0.262 187 R C 0.558 176.910 176.300 0.088 0.000 1.166 187 R CA 2.444 58.583 56.100 0.064 0.000 0.987 187 R CB -0.338 29.977 30.300 0.025 0.000 0.887 187 R HN 0.660 nan 8.270 nan 0.000 0.459 188 D N -0.194 120.265 120.400 0.099 0.000 2.317 188 D HA -0.093 4.546 4.640 -0.000 0.000 0.211 188 D C 0.482 176.857 176.300 0.125 0.000 0.966 188 D CA 0.877 54.938 54.000 0.103 0.000 0.876 188 D CB 0.039 40.886 40.800 0.079 0.000 0.927 188 D HN 0.564 nan 8.370 nan 0.000 0.519 189 E N 0.260 120.543 120.200 0.138 0.000 2.394 189 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 189 E C 1.014 177.628 176.600 0.023 0.000 1.044 189 E CA -0.509 55.945 56.400 0.090 0.000 0.939 189 E CB -0.082 29.716 29.700 0.163 0.000 1.089 189 E HN 0.021 nan 8.360 nan 0.000 0.456 190 F N 1.937 121.859 119.950 -0.047 0.000 2.054 190 F HA -0.345 4.182 4.527 -0.000 0.000 0.294 190 F C 1.418 177.163 175.800 -0.091 0.000 1.126 190 F CA 1.820 59.791 58.000 -0.047 0.000 1.226 190 F CB -0.445 38.548 39.000 -0.013 0.000 0.947 190 F HN 0.102 nan 8.300 nan 0.000 0.509 191 L N -0.239 120.703 121.223 -0.468 0.000 2.465 191 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 191 L C 2.225 178.809 176.870 -0.476 0.000 1.145 191 L CA 0.513 54.976 54.840 -0.628 0.000 0.834 191 L CB -0.487 41.328 42.059 -0.406 0.000 0.944 191 L HN 0.341 nan 8.230 nan 0.000 0.451 192 L N -0.745 120.144 121.223 -0.557 0.000 2.513 192 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 192 L C 1.239 177.293 176.870 -1.360 0.000 1.096 192 L CA -0.260 53.978 54.840 -1.005 0.000 0.857 192 L CB 0.039 41.263 42.059 -1.391 0.000 1.026 192 L HN 0.102 nan 8.230 nan 0.000 0.469 193 A N -0.157 122.141 122.820 -0.870 0.000 2.316 193 A HA 0.478 4.798 4.320 -0.000 0.000 0.284 193 A C -0.062 177.409 177.584 -0.189 0.000 1.115 193 A CA 0.079 51.739 52.037 -0.629 0.000 0.812 193 A CB 0.822 19.317 19.000 -0.842 0.000 1.064 193 A HN 0.027 nan 8.150 nan 0.000 0.489 194 T N -0.088 114.477 114.554 0.018 0.000 2.863 194 T HA 0.399 4.749 4.350 -0.000 0.000 0.285 194 T C 0.993 175.863 174.700 0.283 0.000 1.009 194 T CA 0.132 62.347 62.100 0.192 0.000 0.989 194 T CB 1.048 70.064 68.868 0.247 0.000 1.004 194 T HN 0.786 nan 8.240 nan 0.000 0.455 195 D N 2.758 123.335 120.400 0.295 0.000 2.133 195 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 195 D C 0.534 177.004 176.300 0.282 0.000 0.997 195 D CA 1.444 55.609 54.000 0.275 0.000 0.840 195 D CB -0.269 40.673 40.800 0.237 0.000 0.947 195 D HN 0.420 nan 8.370 nan 0.000 0.452 196 T N 0.467 115.217 114.554 0.326 0.000 2.791 196 T HA 0.693 5.043 4.350 -0.000 0.000 0.288 196 T C -0.117 174.743 174.700 0.266 0.000 0.999 196 T CA -0.397 61.880 62.100 0.294 0.000 0.952 196 T CB 1.506 70.610 68.868 0.393 0.000 0.938 196 T HN 0.411 nan 8.240 nan 0.000 0.444 197 A N 3.851 126.766 122.820 0.159 0.000 2.310 197 A HA 0.750 5.070 4.320 -0.000 0.000 0.260 197 A C 0.225 177.813 177.584 0.006 0.000 1.112 197 A CA -0.600 51.495 52.037 0.097 0.000 0.804 197 A CB 0.325 19.353 19.000 0.046 0.000 1.081 197 A HN 0.848 nan 8.150 nan 0.000 0.499 198 M N 2.373 121.938 119.600 -0.058 0.000 2.085 198 M HA 0.502 4.982 4.480 -0.000 0.000 0.309 198 M C -0.583 175.696 176.300 -0.034 0.000 0.947 198 M CA -0.738 54.522 55.300 -0.066 0.000 0.918 198 M CB 0.910 33.263 32.600 -0.411 0.000 1.504 198 M HN 0.810 nan 8.290 nan 0.000 0.420 199 V N 4.241 124.026 119.914 -0.216 0.000 3.003 199 V HA 0.795 4.915 4.120 -0.000 0.000 0.305 199 V C -0.714 175.322 176.094 -0.097 0.000 1.078 199 V CA -0.116 61.965 62.300 -0.364 0.000 1.083 199 V CB 1.541 32.667 31.823 -1.162 0.000 1.039 199 V HN 0.812 nan 8.190 nan 0.000 0.481 200 V N 3.964 123.785 119.914 -0.154 0.000 3.036 200 V HA 0.403 4.523 4.120 -0.000 0.000 0.288 200 V C -2.754 173.174 176.094 -0.276 0.000 1.407 200 V CA -0.921 61.240 62.300 -0.231 0.000 0.983 200 V CB 2.989 34.794 31.823 -0.031 0.000 1.128 200 V HN 1.002 nan 8.190 nan 0.000 0.439 201 P HA 0.153 nan 4.420 nan 0.000 0.271 201 P C -0.077 177.134 177.300 -0.150 0.000 1.233 201 P CA 0.321 63.242 63.100 -0.298 0.000 0.764 201 P CB 1.065 32.573 31.700 -0.320 0.000 0.825 202 V N 0.737 120.617 119.914 -0.056 0.000 2.872 202 V HA 0.097 4.217 4.120 -0.000 0.000 0.307 202 V C 1.105 177.181 176.094 -0.031 0.000 1.072 202 V CA -0.037 62.253 62.300 -0.017 0.000 1.148 202 V CB -0.514 31.327 31.823 0.029 0.000 0.954 202 V HN 0.693 nan 8.190 nan 0.000 0.490 203 N N -0.228 118.455 118.700 -0.027 0.000 2.955 203 N HA -0.164 4.576 4.740 -0.000 0.000 0.230 203 N C 0.100 175.587 175.510 -0.039 0.000 0.891 203 N CA 1.756 54.795 53.050 -0.018 0.000 1.002 203 N CB -0.817 37.671 38.487 0.001 0.000 1.063 203 N HN 0.859 nan 8.380 nan 0.000 0.601 204 K N 1.361 121.710 120.400 -0.085 0.000 2.118 204 K HA 0.328 4.648 4.320 -0.000 0.000 0.267 204 K C 0.126 176.635 176.600 -0.153 0.000 0.991 204 K CA -0.046 56.182 56.287 -0.098 0.000 0.916 204 K CB 0.789 33.224 32.500 -0.109 0.000 1.041 204 K HN -0.069 nan 8.250 nan 0.000 0.455 205 T N 2.101 116.599 114.554 -0.092 0.000 2.739 205 T HA 0.193 4.543 4.350 -0.000 0.000 0.298 205 T C -0.023 174.604 174.700 -0.121 0.000 0.929 205 T CA -0.399 61.672 62.100 -0.048 0.000 1.014 205 T CB 0.169 69.035 68.868 -0.004 0.000 0.914 205 T HN 0.107 nan 8.240 nan 0.000 0.509 206 V N 5.169 124.907 119.914 -0.294 0.000 2.394 206 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 206 V C 0.171 176.259 176.094 -0.010 0.000 1.031 206 V CA -0.750 61.398 62.300 -0.253 0.000 0.881 206 V CB 1.630 33.070 31.823 -0.640 0.000 0.982 206 V HN 0.587 nan 8.190 nan 0.000 0.451 207 V N 6.082 126.019 119.914 0.038 0.000 2.347 207 V HA 0.329 4.448 4.120 -0.000 0.000 0.280 207 V C -0.014 176.096 176.094 0.027 0.000 1.021 207 V CA -0.522 61.832 62.300 0.090 0.000 0.847 207 V CB 1.708 33.569 31.823 0.064 0.000 0.990 207 V HN 0.630 nan 8.190 nan 0.000 0.444 208 V N 5.992 125.931 119.914 0.040 0.000 2.385 208 V HA 0.328 4.448 4.120 -0.000 0.000 0.269 208 V C 0.231 176.257 176.094 -0.113 0.000 1.043 208 V CA -0.371 61.867 62.300 -0.103 0.000 0.906 208 V CB 1.295 33.007 31.823 -0.185 0.000 0.995 208 V HN 0.975 nan 8.190 nan 0.000 0.467 209 Q N 5.212 124.924 119.800 -0.146 0.000 2.372 209 Q HA 0.575 4.915 4.340 -0.000 0.000 0.259 209 Q C -1.496 174.410 176.000 -0.157 0.000 0.993 209 Q CA -0.476 55.262 55.803 -0.109 0.000 0.854 209 Q CB 1.853 30.547 28.738 -0.074 0.000 1.231 209 Q HN 0.521 nan 8.270 nan 0.000 0.462 210 V N 3.927 123.768 119.914 -0.120 0.000 2.539 210 V HA 0.556 4.676 4.120 -0.000 0.000 0.292 210 V C 0.017 176.061 176.094 -0.084 0.000 1.045 210 V CA -0.127 62.094 62.300 -0.131 0.000 0.945 210 V CB 1.701 33.486 31.823 -0.063 0.000 0.993 210 V HN 0.985 nan 8.190 nan 0.000 0.464 211 T N 1.985 116.478 114.554 -0.102 0.000 2.816 211 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 211 T C -0.113 174.515 174.700 -0.120 0.000 1.230 211 T CA -0.381 61.661 62.100 -0.096 0.000 1.007 211 T CB 1.996 70.798 68.868 -0.112 0.000 1.289 211 T HN 0.968 nan 8.240 nan 0.000 0.508 212 G N -0.612 108.113 108.800 -0.124 0.000 2.448 212 G HA2 0.622 4.582 3.960 -0.000 0.000 0.324 212 G HA3 0.622 4.582 3.960 -0.000 0.000 0.324 212 G C 0.573 175.333 174.900 -0.233 0.000 1.203 212 G CA -0.150 44.859 45.100 -0.152 0.000 0.954 212 G HN 0.827 nan 8.290 nan 0.000 0.480 213 A N 1.163 123.773 122.820 -0.350 0.000 1.849 213 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 213 A C 1.854 179.333 177.584 -0.176 0.000 1.269 213 A CA 2.126 53.962 52.037 -0.336 0.000 0.605 213 A CB -0.312 18.414 19.000 -0.458 0.000 0.937 213 A HN 0.602 nan 8.150 nan 0.000 0.461 214 D N -0.690 119.613 120.400 -0.162 0.000 2.805 214 D HA 0.133 4.773 4.640 -0.000 0.000 0.271 214 D C 1.372 177.576 176.300 -0.159 0.000 1.166 214 D CA 1.453 55.368 54.000 -0.140 0.000 1.004 214 D CB -1.337 39.371 40.800 -0.154 0.000 1.136 214 D HN 0.437 nan 8.370 nan 0.000 0.444 215 V N -1.177 118.598 119.914 -0.230 0.000 4.813 215 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 215 V C 0.568 176.444 176.094 -0.364 0.000 1.377 215 V CA -1.055 61.073 62.300 -0.287 0.000 0.774 215 V CB 0.229 31.851 31.823 -0.336 0.000 1.308 215 V HN 0.128 nan 8.190 nan 0.000 0.426 216 I N 1.694 122.004 120.570 -0.434 0.000 2.362 216 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 216 I C -0.338 175.507 176.117 -0.453 0.000 0.994 216 I CA -0.338 60.763 61.300 -0.333 0.000 1.158 216 I CB 0.820 38.715 38.000 -0.176 0.000 1.315 216 I HN 0.708 nan 8.210 nan 0.000 0.451 217 H N 3.324 122.355 119.070 -0.065 0.000 2.896 217 H HA 0.591 5.147 4.556 -0.000 0.000 0.318 217 H C -0.647 174.775 175.328 0.158 0.000 1.409 217 H CA -0.863 55.189 56.048 0.006 0.000 1.328 217 H CB 2.308 31.976 29.762 -0.157 0.000 1.940 217 H HN 0.509 nan 8.280 nan 0.000 0.665 218 S N -0.047 115.928 115.700 0.458 0.000 2.575 218 S HA 0.257 4.726 4.470 -0.000 0.000 0.278 218 S C -1.805 173.114 174.600 0.530 0.000 1.139 218 S CA -0.738 57.702 58.200 0.399 0.000 0.954 218 S CB 1.006 64.341 63.200 0.224 0.000 1.054 218 S HN 0.534 nan 8.310 nan 0.000 0.483 219 W N 3.793 125.201 121.300 0.180 0.000 2.417 219 W HA 0.666 5.326 4.660 -0.000 0.000 0.317 219 W C -0.206 176.227 176.519 -0.144 0.000 1.121 219 W CA 0.136 57.358 57.345 -0.206 0.000 1.208 219 W CB 1.623 30.753 29.460 -0.550 0.000 1.253 219 W HN 0.777 nan 8.180 nan 0.000 0.533 220 T N 3.989 118.092 114.554 -0.750 0.000 3.003 220 T HA 0.396 4.746 4.350 -0.000 0.000 0.354 220 T C -2.169 172.126 174.700 -0.675 0.000 1.651 220 T CA -0.708 61.029 62.100 -0.605 0.000 1.103 220 T CB 0.448 69.166 68.868 -0.250 0.000 1.450 220 T HN 0.249 nan 8.240 nan 0.000 0.484 221 V N 6.278 125.866 119.914 -0.543 0.000 2.327 221 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 221 V C -1.717 174.226 176.094 -0.251 0.000 1.019 221 V CA -1.683 60.406 62.300 -0.353 0.000 0.814 221 V CB 0.803 32.527 31.823 -0.166 0.000 1.040 221 V HN 0.666 nan 8.190 nan 0.000 0.440 222 P HA -0.358 nan 4.420 nan 0.000 0.222 222 P C 1.799 178.952 177.300 -0.245 0.000 1.147 222 P CA 2.878 65.872 63.100 -0.175 0.000 0.958 222 P CB 0.222 31.865 31.700 -0.095 0.000 0.788 223 A N -2.039 120.581 122.820 -0.332 0.000 1.986 223 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 223 A C 1.942 179.154 177.584 -0.621 0.000 1.171 223 A CA 1.858 53.613 52.037 -0.470 0.000 0.640 223 A CB -1.747 16.954 19.000 -0.499 0.000 0.811 223 A HN 0.137 nan 8.150 nan 0.000 0.451 224 F N -0.909 118.831 119.950 -0.351 0.000 2.367 224 F HA 0.278 4.805 4.527 -0.000 0.000 0.298 224 F C 1.997 177.598 175.800 -0.332 0.000 1.094 224 F CA 0.556 58.342 58.000 -0.358 0.000 1.409 224 F CB -0.553 38.163 39.000 -0.472 0.000 1.064 224 F HN 0.387 nan 8.300 nan 0.000 0.528 225 G N 0.831 109.518 108.800 -0.188 0.000 2.171 225 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.238 225 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.238 225 G C -0.208 174.593 174.900 -0.166 0.000 1.039 225 G CA 0.101 45.068 45.100 -0.223 0.000 0.759 225 G HN 0.633 nan 8.290 nan 0.000 0.501 226 V N -3.298 116.527 119.914 -0.148 0.000 2.735 226 V HA 1.001 5.121 4.120 -0.000 0.000 0.310 226 V C -0.359 175.658 176.094 -0.129 0.000 1.061 226 V CA -0.745 61.475 62.300 -0.133 0.000 0.913 226 V CB 2.160 33.888 31.823 -0.157 0.000 1.005 226 V HN 0.874 nan 8.190 nan 0.000 0.428 227 K N 2.741 123.106 120.400 -0.058 0.000 2.589 227 K HA 0.658 4.978 4.320 -0.000 0.000 0.265 227 K C -1.563 175.063 176.600 0.044 0.000 0.935 227 K CA -0.423 55.846 56.287 -0.030 0.000 0.850 227 K CB 2.450 34.921 32.500 -0.049 0.000 1.372 227 K HN 1.162 nan 8.250 nan 0.000 0.420 228 Q N 1.817 121.676 119.800 0.099 0.000 2.633 228 Q HA 0.387 4.727 4.340 -0.000 0.000 0.289 228 Q C -1.988 174.102 176.000 0.150 0.000 0.940 228 Q CA -0.612 55.258 55.803 0.111 0.000 0.785 228 Q CB 1.882 30.682 28.738 0.103 0.000 1.467 228 Q HN 0.539 nan 8.270 nan 0.000 0.401 229 D N 1.143 121.613 120.400 0.116 0.000 2.168 229 D HA 0.593 5.232 4.640 -0.000 0.000 0.246 229 D C -0.930 175.435 176.300 0.110 0.000 1.050 229 D CA -0.090 53.986 54.000 0.126 0.000 0.857 229 D CB 1.736 42.581 40.800 0.074 0.000 1.169 229 D HN 0.662 nan 8.370 nan 0.000 0.453 230 A N 2.035 124.946 122.820 0.152 0.000 2.350 230 A HA 0.480 4.800 4.320 -0.000 0.000 0.293 230 A C -0.409 177.186 177.584 0.019 0.000 1.231 230 A CA -0.378 51.718 52.037 0.098 0.000 0.883 230 A CB 0.102 19.196 19.000 0.157 0.000 1.133 230 A HN 0.366 nan 8.150 nan 0.000 0.533 231 V N 5.529 125.433 119.914 -0.016 0.000 2.443 231 V HA 0.295 4.415 4.120 -0.000 0.000 0.293 231 V C -2.459 173.599 176.094 -0.060 0.000 1.021 231 V CA -1.897 60.377 62.300 -0.042 0.000 0.848 231 V CB 1.665 33.471 31.823 -0.028 0.000 0.998 231 V HN 0.733 nan 8.190 nan 0.000 0.424 232 P HA 0.041 nan 4.420 nan 0.000 0.257 232 P C 1.011 178.274 177.300 -0.062 0.000 1.153 232 P CA 1.898 64.950 63.100 -0.080 0.000 0.762 232 P CB 0.208 31.858 31.700 -0.084 0.000 0.743 233 G N 2.053 110.818 108.800 -0.057 0.000 2.136 233 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 233 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 233 G C 0.103 174.979 174.900 -0.039 0.000 0.989 233 G CA -0.301 44.773 45.100 -0.043 0.000 0.682 233 G HN 0.645 nan 8.290 nan 0.000 0.522 234 R N -1.089 119.385 120.500 -0.043 0.000 2.604 234 R HA 0.567 4.907 4.340 -0.000 0.000 0.270 234 R C -0.715 175.562 176.300 -0.039 0.000 1.052 234 R CA -0.887 55.192 56.100 -0.035 0.000 0.902 234 R CB 1.271 31.554 30.300 -0.027 0.000 1.233 234 R HN 0.102 nan 8.270 nan 0.000 0.455 235 L N 2.881 124.084 121.223 -0.032 0.000 2.264 235 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 235 L C -0.426 176.430 176.870 -0.023 0.000 1.039 235 L CA -0.493 54.327 54.840 -0.034 0.000 0.829 235 L CB 1.460 43.500 42.059 -0.032 0.000 1.211 235 L HN 0.682 nan 8.230 nan 0.000 0.427 236 A N 4.553 127.359 122.820 -0.022 0.000 2.330 236 A HA 0.644 4.964 4.320 -0.000 0.000 0.327 236 A C -0.685 176.897 177.584 -0.004 0.000 1.155 236 A CA -0.547 51.488 52.037 -0.003 0.000 0.803 236 A CB 1.402 20.408 19.000 0.011 0.000 1.208 236 A HN 0.663 nan 8.150 nan 0.000 0.477 237 Q N 0.612 120.422 119.800 0.017 0.000 2.312 237 Q HA 0.579 4.918 4.340 -0.000 0.000 0.263 237 Q C -1.477 174.569 176.000 0.077 0.000 0.995 237 Q CA -0.745 55.077 55.803 0.032 0.000 0.853 237 Q CB 2.262 31.017 28.738 0.029 0.000 1.300 237 Q HN 0.738 nan 8.270 nan 0.000 0.448 238 L N 1.042 122.327 121.223 0.102 0.000 2.464 238 L HA 0.693 5.033 4.340 -0.000 0.000 0.266 238 L C -1.572 175.432 176.870 0.224 0.000 0.965 238 L CA -0.645 54.283 54.840 0.147 0.000 0.833 238 L CB 1.425 43.546 42.059 0.103 0.000 1.296 238 L HN 0.655 nan 8.230 nan 0.000 0.405 239 W N 4.576 125.925 121.300 0.081 0.000 2.689 239 W HA 0.824 5.484 4.660 -0.000 0.000 0.340 239 W C -2.276 174.341 176.519 0.162 0.000 1.060 239 W CA -1.412 55.987 57.345 0.091 0.000 1.218 239 W CB 1.413 30.883 29.460 0.016 0.000 1.410 239 W HN 0.796 nan 8.180 nan 0.000 0.528 240 F N 1.968 121.698 119.950 -0.367 0.000 2.641 240 F HA 0.686 5.213 4.527 -0.000 0.000 0.308 240 F C -1.638 173.972 175.800 -0.316 0.000 1.105 240 F CA -1.670 55.932 58.000 -0.664 0.000 0.964 240 F CB 1.758 40.416 39.000 -0.570 0.000 1.294 240 F HN 0.554 nan 8.300 nan 0.000 0.442 241 R N 3.502 123.784 120.500 -0.363 0.000 2.435 241 R HA 0.800 5.140 4.340 -0.000 0.000 0.308 241 R C -1.123 175.118 176.300 -0.098 0.000 0.975 241 R CA -0.619 55.346 56.100 -0.225 0.000 0.867 241 R CB 1.451 31.798 30.300 0.078 0.000 1.171 241 R HN 1.129 nan 8.270 nan 0.000 0.470 242 A N 3.144 125.903 122.820 -0.101 0.000 2.332 242 A HA 0.227 4.547 4.320 -0.000 0.000 0.258 242 A C 0.151 177.752 177.584 0.028 0.000 1.087 242 A CA -0.319 51.767 52.037 0.082 0.000 0.802 242 A CB 0.601 19.717 19.000 0.193 0.000 1.042 242 A HN 0.950 nan 8.150 nan 0.000 0.489 243 E N -0.653 119.572 120.200 0.041 0.000 2.511 243 E HA 0.109 4.459 4.350 -0.000 0.000 0.209 243 E C 0.164 176.798 176.600 0.056 0.000 0.986 243 E CA 0.080 56.502 56.400 0.037 0.000 0.974 243 E CB 0.413 30.129 29.700 0.028 0.000 1.030 243 E HN 0.694 nan 8.360 nan 0.000 0.490 244 R N 0.400 120.952 120.500 0.087 0.000 2.668 244 R HA 0.375 4.715 4.340 -0.000 0.000 0.272 244 R C -0.926 175.510 176.300 0.226 0.000 1.019 244 R CA -0.769 55.407 56.100 0.128 0.000 0.894 244 R CB 1.362 31.740 30.300 0.130 0.000 1.228 244 R HN -0.206 nan 8.270 nan 0.000 0.460 245 E N 0.647 120.956 120.200 0.182 0.000 2.410 245 E HA 0.454 4.804 4.350 -0.000 0.000 0.255 245 E C 0.206 176.917 176.600 0.186 0.000 1.194 245 E CA 0.624 57.133 56.400 0.183 0.000 0.955 245 E CB 0.635 30.385 29.700 0.083 0.000 0.988 245 E HN 0.884 nan 8.360 nan 0.000 0.461 246 G N -0.141 108.681 108.800 0.037 0.000 2.354 246 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.582 246 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.582 246 G C -1.188 173.370 174.900 -0.570 0.000 1.316 246 G CA -1.068 43.842 45.100 -0.316 0.000 0.995 246 G HN 0.383 nan 8.290 nan 0.000 0.573 247 I N 1.051 121.166 120.570 -0.757 0.000 2.291 247 I HA 0.423 4.592 4.170 -0.000 0.000 0.290 247 I C -0.373 175.110 176.117 -1.057 0.000 1.050 247 I CA -0.334 60.557 61.300 -0.681 0.000 1.245 247 I CB 0.350 38.072 38.000 -0.463 0.000 1.405 247 I HN 0.263 nan 8.210 nan 0.000 0.478 248 F N 5.883 125.658 119.950 -0.291 0.000 2.425 248 F HA 0.520 5.047 4.527 -0.000 0.000 0.331 248 F C -0.223 175.410 175.800 -0.278 0.000 1.085 248 F CA -0.573 57.230 58.000 -0.327 0.000 1.028 248 F CB 1.021 39.840 39.000 -0.302 0.000 1.177 248 F HN 0.152 nan 8.300 nan 0.000 0.487 249 F N 1.112 121.061 119.950 -0.002 0.000 2.499 249 F HA 0.633 5.159 4.527 -0.000 0.000 0.333 249 F C 0.359 176.080 175.800 -0.132 0.000 1.138 249 F CA -1.537 56.420 58.000 -0.071 0.000 0.945 249 F CB 1.490 40.436 39.000 -0.090 0.000 1.181 249 F HN 0.477 nan 8.300 nan 0.000 0.435 250 G N 2.694 111.504 108.800 0.018 0.000 2.453 250 G HA2 0.659 4.619 3.960 -0.000 0.000 0.323 250 G HA3 0.659 4.619 3.960 -0.000 0.000 0.323 250 G C -1.367 173.428 174.900 -0.176 0.000 1.198 250 G CA -0.572 44.413 45.100 -0.191 0.000 0.959 250 G HN 0.438 nan 8.290 nan 0.000 0.482 251 Q N -0.423 119.291 119.800 -0.143 0.000 2.377 251 Q HA 0.337 4.676 4.340 -0.000 0.000 0.271 251 Q C -0.615 175.416 176.000 0.050 0.000 1.077 251 Q CA -0.731 55.043 55.803 -0.049 0.000 0.820 251 Q CB 2.788 31.475 28.738 -0.085 0.000 1.347 251 Q HN 0.629 nan 8.270 nan 0.000 0.444 252 C N 1.462 120.871 119.300 0.180 0.000 2.642 252 C HA 0.160 4.619 4.460 -0.000 0.000 0.420 252 C C 0.508 175.603 174.990 0.175 0.000 1.349 252 C CA 0.306 59.517 59.018 0.322 0.000 1.821 252 C CB -0.647 27.287 27.740 0.323 0.000 2.637 252 C HN 0.782 nan 8.230 nan 0.000 0.605 253 S N 3.150 119.021 115.700 0.285 0.000 2.665 253 S HA 0.365 4.835 4.470 -0.000 0.000 0.235 253 S C -0.807 173.950 174.600 0.261 0.000 1.084 253 S CA -0.315 58.018 58.200 0.223 0.000 1.151 253 S CB 0.046 63.317 63.200 0.119 0.000 1.151 253 S HN 0.857 nan 8.310 nan 0.000 0.461 254 E N 1.303 121.730 120.200 0.379 0.000 2.531 254 E HA 0.291 4.641 4.350 -0.000 0.000 0.323 254 E C -1.184 175.322 176.600 -0.158 0.000 0.908 254 E CA -0.606 55.852 56.400 0.097 0.000 0.792 254 E CB 0.587 30.330 29.700 0.072 0.000 1.360 254 E HN 0.129 nan 8.360 nan 0.000 0.394 255 L N 5.552 126.531 121.223 -0.407 0.000 2.852 255 L HA 0.030 4.370 4.340 -0.000 0.000 0.281 255 L C 0.205 176.844 176.870 -0.384 0.000 1.110 255 L CA 0.846 55.256 54.840 -0.716 0.000 1.030 255 L CB -0.477 41.348 42.059 -0.391 0.000 1.405 255 L HN 0.789 nan 8.230 nan 0.000 0.464 256 C N 3.729 122.877 119.300 -0.253 0.000 2.624 256 C HA 0.852 5.312 4.460 -0.000 0.000 0.263 256 C C 0.714 175.968 174.990 0.440 0.000 1.587 256 C CA -0.072 58.951 59.018 0.008 0.000 1.718 256 C CB -1.349 26.456 27.740 0.108 0.000 3.050 256 C HN 1.391 nan 8.230 nan 0.000 0.517 257 G N 1.216 110.205 108.800 0.316 0.000 2.549 257 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.404 257 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.404 257 G C 0.191 175.166 174.900 0.125 0.000 1.292 257 G CA -0.203 45.204 45.100 0.512 0.000 0.935 257 G HN 0.457 nan 8.290 nan 0.000 0.512 258 I N 0.398 120.849 120.570 -0.198 0.000 2.163 258 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 258 I C 2.391 178.280 176.117 -0.380 0.000 1.085 258 I CA 2.011 63.124 61.300 -0.313 0.000 1.347 258 I CB -0.311 37.445 38.000 -0.406 0.000 1.044 258 I HN 0.361 nan 8.210 nan 0.000 0.408 259 S N -0.519 114.663 115.700 -0.863 0.000 2.763 259 S HA -0.049 4.421 4.470 -0.000 0.000 0.237 259 S C 1.403 175.824 174.600 -0.298 0.000 0.966 259 S CA -0.100 57.790 58.200 -0.517 0.000 1.017 259 S CB -0.692 62.203 63.200 -0.509 0.000 0.780 259 S HN 0.404 nan 8.310 nan 0.000 0.476 260 H N 1.895 120.822 119.070 -0.237 0.000 2.518 260 H HA -0.010 4.546 4.556 -0.000 0.000 0.294 260 H C 1.459 176.683 175.328 -0.174 0.000 1.083 260 H CA 1.283 57.295 56.048 -0.060 0.000 1.264 260 H CB -0.063 29.677 29.762 -0.038 0.000 1.370 260 H HN 0.408 nan 8.280 nan 0.000 0.560 261 A N -0.780 121.663 122.820 -0.628 0.000 2.470 261 A HA 0.181 4.501 4.320 -0.000 0.000 0.251 261 A C -0.408 176.697 177.584 -0.798 0.000 1.245 261 A CA -0.407 51.175 52.037 -0.758 0.000 0.932 261 A CB -0.078 18.452 19.000 -0.784 0.000 1.037 261 A HN 0.359 nan 8.150 nan 0.000 0.522 262 Y N 0.030 120.256 120.300 -0.123 0.000 2.617 262 Y HA 0.430 4.980 4.550 -0.000 0.000 0.328 262 Y C 0.247 176.152 175.900 0.009 0.000 0.946 262 Y CA -0.944 57.101 58.100 -0.093 0.000 1.241 262 Y CB -0.293 38.115 38.460 -0.086 0.000 1.226 262 Y HN 0.373 nan 8.280 nan 0.000 0.582 263 M N -0.701 118.950 119.600 0.086 0.000 2.720 263 M HA 0.550 5.029 4.480 -0.000 0.000 0.250 263 M C -3.258 173.221 176.300 0.300 0.000 1.280 263 M CA -1.694 53.721 55.300 0.192 0.000 0.579 263 M CB 1.129 33.794 32.600 0.108 0.000 1.469 263 M HN -0.212 nan 8.290 nan 0.000 0.416 264 P HA 0.134 nan 4.420 nan 0.000 0.272 264 P C -0.665 176.755 177.300 0.201 0.000 1.225 264 P CA 0.410 63.540 63.100 0.049 0.000 0.800 264 P CB 0.744 32.352 31.700 -0.154 0.000 0.894 265 I N -0.632 119.966 120.570 0.047 0.000 2.647 265 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 265 I C -0.238 175.988 176.117 0.182 0.000 1.078 265 I CA -0.340 60.992 61.300 0.054 0.000 1.048 265 I CB 2.463 40.284 38.000 -0.299 0.000 1.239 265 I HN 0.107 nan 8.210 nan 0.000 0.421 266 T N 4.457 119.184 114.554 0.289 0.000 2.881 266 T HA 0.538 4.888 4.350 -0.000 0.000 0.290 266 T C -0.803 174.054 174.700 0.262 0.000 1.000 266 T CA -0.513 61.834 62.100 0.412 0.000 0.978 266 T CB 2.163 71.321 68.868 0.484 0.000 0.997 266 T HN 0.173 nan 8.240 nan 0.000 0.443 267 V N 4.154 124.212 119.914 0.239 0.000 2.444 267 V HA 0.414 4.534 4.120 -0.000 0.000 0.294 267 V C -0.060 176.179 176.094 0.243 0.000 1.022 267 V CA -0.915 61.544 62.300 0.265 0.000 0.850 267 V CB 1.648 33.707 31.823 0.393 0.000 0.992 267 V HN 0.718 nan 8.190 nan 0.000 0.426 268 K N 2.970 123.448 120.400 0.128 0.000 2.118 268 K HA 0.682 5.002 4.320 -0.000 0.000 0.267 268 K C -0.903 175.780 176.600 0.139 0.000 0.991 268 K CA -0.579 55.754 56.287 0.077 0.000 0.916 268 K CB 2.405 34.880 32.500 -0.042 0.000 1.041 268 K HN 0.409 nan 8.250 nan 0.000 0.455 269 V N 4.108 124.130 119.914 0.179 0.000 2.419 269 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 269 V C -0.815 175.330 176.094 0.085 0.000 1.017 269 V CA -0.596 61.805 62.300 0.168 0.000 0.844 269 V CB 1.354 33.373 31.823 0.327 0.000 1.011 269 V HN 0.572 nan 8.190 nan 0.000 0.429 270 V N 3.848 123.771 119.914 0.015 0.000 3.019 270 V HA 0.839 4.959 4.120 -0.000 0.000 0.317 270 V C 0.416 176.534 176.094 0.040 0.000 1.094 270 V CA -0.130 62.186 62.300 0.027 0.000 1.000 270 V CB 1.834 33.671 31.823 0.025 0.000 1.060 270 V HN 1.117 nan 8.190 nan 0.000 0.443 271 S N 0.962 116.698 115.700 0.059 0.000 2.563 271 S HA 0.060 4.530 4.470 -0.000 0.000 0.269 271 S C 0.809 175.476 174.600 0.112 0.000 1.364 271 S CA 0.619 58.861 58.200 0.069 0.000 1.010 271 S CB 0.020 63.258 63.200 0.065 0.000 0.877 271 S HN 0.916 nan 8.310 nan 0.000 0.549 272 E N 0.560 120.829 120.200 0.115 0.000 2.106 272 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 272 E C 1.900 178.609 176.600 0.181 0.000 0.984 272 E CA 1.041 57.551 56.400 0.183 0.000 0.806 272 E CB -0.221 29.564 29.700 0.140 0.000 0.750 272 E HN 0.889 nan 8.360 nan 0.000 0.458 273 E N 0.975 121.247 120.200 0.121 0.000 2.153 273 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 273 E C 1.871 178.539 176.600 0.112 0.000 0.988 273 E CA 1.036 57.495 56.400 0.098 0.000 0.811 273 E CB -0.033 29.708 29.700 0.068 0.000 0.746 273 E HN 0.288 nan 8.360 nan 0.000 0.466 274 A N -0.257 122.644 122.820 0.134 0.000 2.132 274 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 274 A C 1.731 179.460 177.584 0.242 0.000 1.154 274 A CA 0.314 52.441 52.037 0.149 0.000 0.753 274 A CB -0.419 18.651 19.000 0.116 0.000 0.826 274 A HN 0.486 nan 8.150 nan 0.000 0.469 275 Y N 0.931 121.303 120.300 0.119 0.000 2.200 275 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 275 Y C 2.489 178.526 175.900 0.228 0.000 1.137 275 Y CA 0.891 59.097 58.100 0.176 0.000 1.163 275 Y CB -0.734 37.808 38.460 0.138 0.000 0.988 275 Y HN 0.291 nan 8.280 nan 0.000 0.518 276 A N 0.636 123.474 122.820 0.030 0.000 1.877 276 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 276 A C 2.495 180.050 177.584 -0.049 0.000 1.186 276 A CA 2.160 54.145 52.037 -0.085 0.000 0.620 276 A CB -1.530 17.464 19.000 -0.011 0.000 0.822 276 A HN 0.570 nan 8.150 nan 0.000 0.443 277 A N -1.647 121.190 122.820 0.029 0.000 1.933 277 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 277 A C 1.930 179.531 177.584 0.029 0.000 1.175 277 A CA 1.645 53.694 52.037 0.020 0.000 0.628 277 A CB -0.951 18.076 19.000 0.044 0.000 0.814 277 A HN 0.836 nan 8.150 nan 0.000 0.444 278 W N 1.009 122.271 121.300 -0.063 0.000 2.301 278 W HA -0.290 4.370 4.660 -0.000 0.000 0.325 278 W C 1.858 178.301 176.519 -0.127 0.000 1.250 278 W CA 2.380 59.687 57.345 -0.064 0.000 1.261 278 W CB -0.739 28.732 29.460 0.019 0.000 1.157 278 W HN 0.312 nan 8.180 nan 0.000 0.473 279 L N 0.184 121.262 121.223 -0.242 0.000 1.997 279 L HA -0.364 3.976 4.340 -0.000 0.000 0.227 279 L C 2.647 179.278 176.870 -0.400 0.000 1.087 279 L CA 2.177 56.770 54.840 -0.411 0.000 0.797 279 L CB -1.525 40.357 42.059 -0.295 0.000 0.902 279 L HN 0.012 nan 8.230 nan 0.000 0.441 280 E N 0.133 120.179 120.200 -0.256 0.000 2.085 280 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 280 E C 2.220 178.674 176.600 -0.245 0.000 0.994 280 E CA 1.447 57.725 56.400 -0.204 0.000 0.801 280 E CB -0.325 29.299 29.700 -0.127 0.000 0.743 280 E HN 0.640 nan 8.360 nan 0.000 0.453 281 Q N -0.259 119.373 119.800 -0.281 0.000 2.230 281 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 281 Q C 1.773 177.516 176.000 -0.428 0.000 0.963 281 Q CA 1.016 56.651 55.803 -0.280 0.000 0.866 281 Q CB 0.074 28.697 28.738 -0.192 0.000 0.931 281 Q HN 0.177 nan 8.270 nan 0.000 0.452 282 A N 0.395 122.812 122.820 -0.672 0.000 2.251 282 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 282 A C 1.566 178.836 177.584 -0.523 0.000 1.187 282 A CA 0.089 51.661 52.037 -0.775 0.000 0.823 282 A CB 0.144 18.344 19.000 -1.332 0.000 0.846 282 A HN 0.060 nan 8.150 nan 0.000 0.486 283 R N -0.448 119.826 120.500 -0.378 0.000 2.200 283 R HA 0.013 4.353 4.340 -0.000 0.000 0.208 283 R C 1.790 177.959 176.300 -0.218 0.000 1.033 283 R CA 0.958 56.918 56.100 -0.233 0.000 1.000 283 R CB -0.861 29.333 30.300 -0.176 0.000 0.906 283 R HN 0.410 nan 8.270 nan 0.000 0.462 284 G N -0.383 108.258 108.800 -0.265 0.000 3.088 284 G HA2 0.216 4.176 3.960 -0.000 0.000 0.212 284 G HA3 0.216 4.176 3.960 -0.000 0.000 0.212 284 G C 0.885 175.636 174.900 -0.248 0.000 1.173 284 G CA 0.500 45.472 45.100 -0.212 0.000 0.779 284 G HN 0.422 nan 8.290 nan 0.000 0.540 285 G N -0.795 107.761 108.800 -0.407 0.000 2.213 285 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 285 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 285 G C 0.397 174.896 174.900 -0.667 0.000 0.991 285 G CA 0.318 45.139 45.100 -0.464 0.000 0.629 285 G HN 0.613 nan 8.290 nan 0.000 0.517 286 T N 1.354 115.571 114.554 -0.561 0.000 2.728 286 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 286 T C -0.730 173.702 174.700 -0.446 0.000 0.940 286 T CA 0.083 61.963 62.100 -0.367 0.000 1.013 286 T CB 0.730 69.489 68.868 -0.182 0.000 0.912 286 T HN 0.225 nan 8.240 nan 0.000 0.484 287 Y N 2.618 122.908 120.300 -0.015 0.000 2.836 287 Y HA 0.514 5.064 4.550 -0.000 0.000 0.359 287 Y C 0.582 176.506 175.900 0.040 0.000 1.060 287 Y CA -0.951 57.132 58.100 -0.029 0.000 1.161 287 Y CB 0.444 38.880 38.460 -0.039 0.000 1.225 287 Y HN 0.679 nan 8.280 nan 0.000 0.621 288 E N 0.997 121.338 120.200 0.235 0.000 2.396 288 E HA 0.478 4.828 4.350 -0.000 0.000 0.280 288 E C -2.151 174.595 176.600 0.243 0.000 1.065 288 E CA -0.823 55.695 56.400 0.196 0.000 0.831 288 E CB 1.971 31.748 29.700 0.129 0.000 1.272 288 E HN 0.333 nan 8.360 nan 0.000 0.443 289 L N 0.000 121.310 121.223 0.145 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.910 54.840 0.117 0.000 0.813 289 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502