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 2hxo_1_A DATA FIRST_RESID 15 DATA SEQUENCE LSRERIVGAA VELLDTVGER GLTFRALAER LATGPGAIYW HITGKAELLG DATA SEQUENCE AATDAVVTAA VTAGPTGAAD SPQDAVRAVA LGLWDATEAH PWLATQLATQ DATA SEQUENCE LSRTPWGTVA PRIFESLGRQ VQAXGVPEAH WFTASSALXH YILGAAGQNA DATA SEQUENCE ANXXXXXXXX XXXXXDEFLD TVSTAWEGLD PDAYPFTRAV ADQVRGHDDR DATA SEQUENCE EQFLAGITLV LTGITALHRP 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.605 176.870 -0.442 0.000 1.165 15 L CA 0.000 54.669 54.840 -0.284 0.000 0.813 15 L CB 0.000 41.891 42.059 -0.280 0.000 0.961 16 S N 0.168 115.721 115.700 -0.244 0.000 2.587 16 S HA 0.198 4.654 4.470 -0.023 0.000 0.260 16 S C 1.343 175.854 174.600 -0.147 0.000 1.353 16 S CA 0.017 58.105 58.200 -0.186 0.000 0.995 16 S CB 1.331 64.472 63.200 -0.099 0.000 0.912 16 S HN 0.604 nan 8.310 nan 0.000 0.568 17 R N 1.399 121.850 120.500 -0.082 0.000 2.070 17 R HA -0.125 4.201 4.340 -0.023 0.000 0.232 17 R C 1.822 178.108 176.300 -0.023 0.000 1.138 17 R CA 2.081 58.163 56.100 -0.029 0.000 0.936 17 R CB -0.887 29.413 30.300 0.000 0.000 0.839 17 R HN 0.673 nan 8.270 nan 0.000 0.429 18 E N 0.135 120.323 120.200 -0.020 0.000 2.114 18 E HA -0.217 4.119 4.350 -0.023 0.000 0.199 18 E C 2.114 178.704 176.600 -0.017 0.000 1.008 18 E CA 1.832 58.226 56.400 -0.010 0.000 0.810 18 E CB -0.212 29.482 29.700 -0.009 0.000 0.739 18 E HN 0.347 nan 8.360 nan 0.000 0.456 19 R N 0.106 120.584 120.500 -0.037 0.000 2.070 19 R HA -0.106 4.220 4.340 -0.023 0.000 0.232 19 R C 2.313 178.591 176.300 -0.036 0.000 1.138 19 R CA 1.488 57.563 56.100 -0.041 0.000 0.936 19 R CB -0.513 29.748 30.300 -0.065 0.000 0.839 19 R HN 0.175 nan 8.270 nan 0.000 0.429 20 I N 0.761 121.307 120.570 -0.041 0.000 2.118 20 I HA -0.255 3.901 4.170 -0.023 0.000 0.241 20 I C 2.524 178.630 176.117 -0.018 0.000 1.070 20 I CA 1.536 62.821 61.300 -0.025 0.000 1.327 20 I CB -1.300 36.699 38.000 -0.002 0.000 1.034 20 I HN -0.005 nan 8.210 nan 0.000 0.405 21 V N 1.514 121.424 119.914 -0.007 0.000 2.295 21 V HA -0.201 3.905 4.120 -0.023 0.000 0.246 21 V C 2.796 178.889 176.094 -0.001 0.000 1.049 21 V CA 2.123 64.423 62.300 -0.001 0.000 1.024 21 V CB -1.630 30.203 31.823 0.016 0.000 0.648 21 V HN 0.545 nan 8.190 nan 0.000 0.447 22 G N -0.335 108.468 108.800 0.005 0.000 2.469 22 G HA2 -0.262 3.684 3.960 -0.023 0.000 0.219 22 G HA3 -0.262 3.684 3.960 -0.023 0.000 0.219 22 G C 1.759 176.662 174.900 0.005 0.000 1.150 22 G CA 1.245 46.355 45.100 0.017 0.000 0.763 22 G HN 0.633 nan 8.290 nan 0.000 0.561 23 A N 1.147 123.957 122.820 -0.017 0.000 1.877 23 A HA 0.272 4.578 4.320 -0.023 0.000 0.216 23 A C 2.843 180.397 177.584 -0.051 0.000 1.186 23 A CA 2.321 54.340 52.037 -0.031 0.000 0.620 23 A CB -0.847 18.129 19.000 -0.041 0.000 0.822 23 A HN 0.841 nan 8.150 nan 0.000 0.443 24 A N -0.582 122.198 122.820 -0.067 0.000 1.933 24 A HA 0.014 4.320 4.320 -0.023 0.000 0.218 24 A C 2.231 179.705 177.584 -0.184 0.000 1.175 24 A CA 1.766 53.730 52.037 -0.122 0.000 0.628 24 A CB -0.911 18.016 19.000 -0.121 0.000 0.814 24 A HN 0.379 nan 8.150 nan 0.000 0.444 25 V N 0.248 120.099 119.914 -0.105 0.000 2.261 25 V HA -0.301 3.805 4.120 -0.023 0.000 0.246 25 V C 2.407 178.520 176.094 0.033 0.000 1.047 25 V CA 2.367 64.650 62.300 -0.027 0.000 1.015 25 V CB -0.980 30.937 31.823 0.156 0.000 0.642 25 V HN 0.664 nan 8.190 nan 0.000 0.446 26 E N 0.124 120.344 120.200 0.034 0.000 2.070 26 E HA -0.236 4.100 4.350 -0.023 0.000 0.197 26 E C 2.226 178.819 176.600 -0.012 0.000 1.004 26 E CA 1.516 57.936 56.400 0.033 0.000 0.805 26 E CB -0.285 29.423 29.700 0.014 0.000 0.744 26 E HN 0.503 nan 8.360 nan 0.000 0.451 27 L N 0.583 121.768 121.223 -0.063 0.000 2.056 27 L HA -0.186 4.140 4.340 -0.023 0.000 0.207 27 L C 2.529 179.316 176.870 -0.138 0.000 1.078 27 L CA 0.840 55.628 54.840 -0.087 0.000 0.749 27 L CB -0.370 41.630 42.059 -0.099 0.000 0.901 27 L HN 0.170 nan 8.230 nan 0.000 0.433 28 L N -0.381 120.673 121.223 -0.282 0.000 2.131 28 L HA -0.239 4.087 4.340 -0.023 0.000 0.210 28 L C 2.139 178.887 176.870 -0.203 0.000 1.092 28 L CA 1.028 55.551 54.840 -0.529 0.000 0.759 28 L CB -0.538 40.658 42.059 -1.438 0.000 0.903 28 L HN 0.306 nan 8.230 nan 0.000 0.435 29 D N -0.989 119.439 120.400 0.048 0.000 2.149 29 D HA -0.127 4.499 4.640 -0.023 0.000 0.201 29 D C 2.206 178.561 176.300 0.091 0.000 0.972 29 D CA 1.879 56.008 54.000 0.215 0.000 0.835 29 D CB -0.055 40.855 40.800 0.183 0.000 0.966 29 D HN 0.421 nan 8.370 nan 0.000 0.476 30 T N -1.542 113.030 114.554 0.031 0.000 2.904 30 T HA -0.023 4.313 4.350 -0.023 0.000 0.243 30 T C 1.986 176.688 174.700 0.003 0.000 1.024 30 T CA 1.111 63.218 62.100 0.012 0.000 1.158 30 T CB -0.557 68.311 68.868 -0.001 0.000 0.867 30 T HN 0.052 nan 8.240 nan 0.000 0.429 31 V N -1.167 118.738 119.914 -0.017 0.000 3.660 31 V HA 0.643 4.749 4.120 -0.023 0.000 0.276 31 V C 1.387 177.468 176.094 -0.023 0.000 1.317 31 V CA -0.107 62.182 62.300 -0.019 0.000 1.097 31 V CB -1.186 30.622 31.823 -0.026 0.000 0.863 31 V HN 1.018 nan 8.190 nan 0.000 0.438 32 G N 0.807 109.585 108.800 -0.037 0.000 2.681 32 G HA2 -0.284 3.662 3.960 -0.023 0.000 0.220 32 G HA3 -0.284 3.662 3.960 -0.023 0.000 0.220 32 G C 0.406 175.251 174.900 -0.092 0.000 1.353 32 G CA 0.494 45.572 45.100 -0.036 0.000 0.872 32 G HN 0.458 nan 8.290 nan 0.000 0.557 33 E N -0.461 119.705 120.200 -0.057 0.000 2.017 33 E HA -0.140 4.196 4.350 -0.023 0.000 0.193 33 E C 2.717 179.290 176.600 -0.045 0.000 0.997 33 E CA 1.231 57.591 56.400 -0.066 0.000 0.804 33 E CB -0.130 29.565 29.700 -0.009 0.000 0.757 33 E HN 0.401 nan 8.360 nan 0.000 0.448 34 R N -0.344 120.145 120.500 -0.018 0.000 2.139 34 R HA -0.129 4.197 4.340 -0.023 0.000 0.243 34 R C 2.202 178.492 176.300 -0.016 0.000 1.145 34 R CA 1.236 57.329 56.100 -0.011 0.000 0.976 34 R CB -0.805 29.495 30.300 -0.002 0.000 0.866 34 R HN 0.319 nan 8.270 nan 0.000 0.449 35 G N 0.198 108.982 108.800 -0.028 0.000 2.744 35 G HA2 -0.082 3.864 3.960 -0.023 0.000 0.211 35 G HA3 -0.082 3.864 3.960 -0.023 0.000 0.211 35 G C 0.426 175.302 174.900 -0.040 0.000 1.143 35 G CA -0.314 44.769 45.100 -0.029 0.000 0.788 35 G HN 0.139 nan 8.290 nan 0.000 0.534 36 L N 3.271 124.461 121.223 -0.055 0.000 2.334 36 L HA 0.468 4.794 4.340 -0.023 0.000 0.286 36 L C 0.436 177.296 176.870 -0.016 0.000 1.108 36 L CA -0.244 54.559 54.840 -0.062 0.000 0.875 36 L CB 0.129 42.124 42.059 -0.106 0.000 1.246 36 L HN 0.087 nan 8.230 nan 0.000 0.439 37 T N 0.049 114.607 114.554 0.006 0.000 2.926 37 T HA 0.314 4.650 4.350 -0.023 0.000 0.289 37 T C 0.813 175.574 174.700 0.102 0.000 1.054 37 T CA -0.550 61.586 62.100 0.059 0.000 1.015 37 T CB 0.736 69.639 68.868 0.059 0.000 1.167 37 T HN 0.281 nan 8.240 nan 0.000 0.526 38 F N 1.999 121.942 119.950 -0.011 0.000 2.069 38 F HA -0.081 4.429 4.527 -0.029 0.000 0.298 38 F C 2.786 178.587 175.800 0.002 0.000 1.113 38 F CA 2.067 60.067 58.000 -0.001 0.000 1.214 38 F CB -0.227 38.774 39.000 0.002 0.000 0.978 38 F HN 0.735 nan 8.300 nan 0.000 0.474 39 R N 0.670 121.249 120.500 0.132 0.000 2.073 39 R HA -0.086 4.240 4.340 -0.023 0.000 0.234 39 R C 2.331 178.601 176.300 -0.049 0.000 1.134 39 R CA 1.449 57.559 56.100 0.017 0.000 0.952 39 R CB -1.523 28.823 30.300 0.077 0.000 0.850 39 R HN 0.275 nan 8.270 nan 0.000 0.433 40 A N 2.193 125.000 122.820 -0.021 0.000 1.865 40 A HA -0.136 4.170 4.320 -0.023 0.000 0.217 40 A C 2.308 179.852 177.584 -0.068 0.000 1.191 40 A CA 1.499 53.514 52.037 -0.036 0.000 0.623 40 A CB -0.707 18.278 19.000 -0.025 0.000 0.826 40 A HN 0.402 nan 8.150 nan 0.000 0.444 41 L N -0.866 120.304 121.223 -0.088 0.000 2.017 41 L HA -0.190 4.136 4.340 -0.023 0.000 0.208 41 L C 2.952 179.732 176.870 -0.150 0.000 1.073 41 L CA 1.613 56.387 54.840 -0.110 0.000 0.745 41 L CB -0.553 41.441 42.059 -0.108 0.000 0.894 41 L HN 0.445 nan 8.230 nan 0.000 0.432 42 A N -0.278 122.394 122.820 -0.246 0.000 1.883 42 A HA -0.276 4.030 4.320 -0.023 0.000 0.217 42 A C 2.011 179.512 177.584 -0.138 0.000 1.186 42 A CA 1.992 53.875 52.037 -0.257 0.000 0.624 42 A CB -0.595 18.162 19.000 -0.406 0.000 0.822 42 A HN 0.584 nan 8.150 nan 0.000 0.444 43 E N -0.678 119.459 120.200 -0.105 0.000 2.031 43 E HA -0.169 4.167 4.350 -0.023 0.000 0.193 43 E C 2.320 178.888 176.600 -0.053 0.000 0.994 43 E CA 1.066 57.429 56.400 -0.062 0.000 0.800 43 E CB -0.199 29.475 29.700 -0.043 0.000 0.752 43 E HN 0.463 nan 8.360 nan 0.000 0.447 44 R N 0.154 120.621 120.500 -0.055 0.000 2.193 44 R HA -0.108 4.218 4.340 -0.023 0.000 0.229 44 R C 1.944 178.217 176.300 -0.046 0.000 1.110 44 R CA 0.590 56.664 56.100 -0.044 0.000 0.988 44 R CB -0.105 30.169 30.300 -0.043 0.000 0.871 44 R HN 0.118 nan 8.270 nan 0.000 0.458 45 L N -0.043 121.144 121.223 -0.059 0.000 2.509 45 L HA 0.204 4.530 4.340 -0.023 0.000 0.222 45 L C 0.667 177.509 176.870 -0.047 0.000 1.123 45 L CA 0.743 55.550 54.840 -0.055 0.000 0.856 45 L CB -0.132 41.886 42.059 -0.068 0.000 0.985 45 L HN 0.208 nan 8.230 nan 0.000 0.456 46 A N -0.580 122.212 122.820 -0.046 0.000 2.687 46 A HA -0.201 4.105 4.320 -0.023 0.000 0.299 46 A C 0.547 178.113 177.584 -0.031 0.000 1.497 46 A CA 1.137 53.153 52.037 -0.035 0.000 0.751 46 A CB -2.444 16.540 19.000 -0.027 0.000 1.048 46 A HN 0.343 nan 8.150 nan 0.000 0.464 47 T N -0.872 113.659 114.554 -0.039 0.000 2.906 47 T HA 0.644 4.980 4.350 -0.023 0.000 0.295 47 T C 0.656 175.344 174.700 -0.021 0.000 1.075 47 T CA 0.052 62.139 62.100 -0.022 0.000 1.005 47 T CB 1.841 70.699 68.868 -0.016 0.000 1.136 47 T HN 1.536 nan 8.240 nan 0.000 0.498 48 G N 1.853 110.660 108.800 0.011 0.000 2.334 48 G HA2 0.333 4.279 3.960 -0.023 0.000 0.261 48 G HA3 0.333 4.279 3.960 -0.023 0.000 0.261 48 G C -1.741 173.185 174.900 0.043 0.000 1.257 48 G CA -0.955 44.165 45.100 0.033 0.000 0.935 48 G HN 0.423 nan 8.290 nan 0.000 0.480 49 P HA -0.034 nan 4.420 nan 0.000 0.222 49 P C 1.772 179.234 177.300 0.269 0.000 1.147 49 P CA 1.205 64.345 63.100 0.066 0.000 0.790 49 P CB 0.420 32.193 31.700 0.123 0.000 0.780 50 G N -1.032 107.899 108.800 0.217 0.000 3.026 50 G HA2 0.189 4.135 3.960 -0.023 0.000 0.208 50 G HA3 0.189 4.135 3.960 -0.023 0.000 0.208 50 G C 0.933 176.034 174.900 0.336 0.000 1.169 50 G CA 0.567 45.818 45.100 0.251 0.000 0.788 50 G HN 0.334 nan 8.290 nan 0.000 0.533 51 A N 0.270 123.262 122.820 0.287 0.000 2.704 51 A HA 0.327 4.633 4.320 -0.023 0.000 0.260 51 A C 1.556 179.228 177.584 0.147 0.000 1.144 51 A CA -0.015 52.178 52.037 0.261 0.000 0.985 51 A CB -0.103 19.023 19.000 0.209 0.000 1.256 51 A HN 0.445 nan 8.150 nan 0.000 0.598 52 I N -2.470 118.203 120.570 0.173 0.000 3.578 52 I HA 0.020 4.176 4.170 -0.023 0.000 0.295 52 I C 1.805 177.989 176.117 0.111 0.000 1.280 52 I CA 0.547 61.927 61.300 0.133 0.000 1.347 52 I CB -0.692 37.347 38.000 0.065 0.000 1.051 52 I HN 0.425 nan 8.210 nan 0.000 0.460 53 Y N -0.678 119.657 120.300 0.057 0.000 2.571 53 Y HA 0.065 4.616 4.550 0.001 0.000 0.294 53 Y C 1.630 177.420 175.900 -0.183 0.000 1.141 53 Y CA 0.043 58.100 58.100 -0.072 0.000 1.308 53 Y CB -1.039 37.313 38.460 -0.181 0.000 1.002 53 Y HN 0.066 nan 8.280 nan 0.000 0.551 54 W N 0.338 121.199 121.300 -0.732 0.000 2.519 54 W HA 0.016 4.658 4.660 -0.030 0.000 0.266 54 W C 1.149 177.279 176.519 -0.648 0.000 1.253 54 W CA 1.482 58.372 57.345 -0.758 0.000 1.274 54 W CB -0.114 28.774 29.460 -0.954 0.000 1.114 54 W HN 0.271 nan 8.180 nan 0.000 0.596 55 H N -1.698 117.431 119.070 0.099 0.000 2.784 55 H HA 0.274 4.819 4.556 -0.018 0.000 0.273 55 H C 0.352 175.714 175.328 0.058 0.000 1.112 55 H CA -0.036 56.056 56.048 0.073 0.000 1.162 55 H CB 0.304 30.096 29.762 0.049 0.000 1.586 55 H HN -0.037 nan 8.280 nan 0.000 0.548 56 I N -2.787 117.860 120.570 0.127 0.000 3.264 56 I HA 0.608 4.764 4.170 -0.023 0.000 0.315 56 I C 0.291 176.460 176.117 0.086 0.000 1.154 56 I CA -0.819 60.548 61.300 0.112 0.000 0.962 56 I CB 2.616 40.695 38.000 0.131 0.000 1.265 56 I HN 0.010 nan 8.210 nan 0.000 0.463 57 T N -0.472 114.126 114.554 0.073 0.000 3.349 57 T HA 0.570 4.906 4.350 -0.023 0.000 0.169 57 T C 0.620 175.346 174.700 0.044 0.000 0.938 57 T CA 0.263 62.390 62.100 0.046 0.000 1.017 57 T CB -0.215 68.668 68.868 0.026 0.000 1.476 57 T HN 0.995 nan 8.240 nan 0.000 0.327 58 G N -0.266 108.556 108.800 0.037 0.000 2.714 58 G HA2 0.542 4.488 3.960 -0.023 0.000 0.292 58 G HA3 0.542 4.488 3.960 -0.023 0.000 0.292 58 G C 0.180 175.103 174.900 0.040 0.000 1.308 58 G CA -0.368 44.751 45.100 0.031 0.000 0.964 58 G HN 0.526 nan 8.290 nan 0.000 0.484 59 K N -0.482 119.939 120.400 0.034 0.000 2.057 59 K HA -0.010 4.296 4.320 -0.023 0.000 0.206 59 K C 2.555 179.170 176.600 0.025 0.000 1.050 59 K CA 1.568 57.872 56.287 0.029 0.000 0.935 59 K CB -0.297 32.217 32.500 0.022 0.000 0.715 59 K HN 0.434 nan 8.250 nan 0.000 0.439 60 A N 1.395 124.233 122.820 0.030 0.000 1.917 60 A HA -0.212 4.094 4.320 -0.023 0.000 0.219 60 A C 1.824 179.436 177.584 0.047 0.000 1.182 60 A CA 2.027 54.087 52.037 0.040 0.000 0.633 60 A CB -0.532 18.494 19.000 0.044 0.000 0.819 60 A HN 0.409 nan 8.150 nan 0.000 0.448 61 E N -0.739 119.488 120.200 0.045 0.000 2.150 61 E HA -0.082 4.254 4.350 -0.023 0.000 0.193 61 E C 1.819 178.446 176.600 0.046 0.000 0.985 61 E CA 0.770 57.200 56.400 0.050 0.000 0.814 61 E CB -0.354 29.372 29.700 0.043 0.000 0.752 61 E HN 0.498 nan 8.360 nan 0.000 0.466 62 L N 0.117 121.360 121.223 0.034 0.000 2.072 62 L HA -0.040 4.286 4.340 -0.023 0.000 0.205 62 L C 1.812 178.685 176.870 0.004 0.000 1.079 62 L CA 1.416 56.268 54.840 0.020 0.000 0.752 62 L CB -0.349 41.717 42.059 0.011 0.000 0.906 62 L HN 0.144 nan 8.230 nan 0.000 0.436 63 L N -0.865 120.360 121.223 0.003 0.000 2.046 63 L HA -0.138 4.188 4.340 -0.023 0.000 0.208 63 L C 2.483 179.394 176.870 0.068 0.000 1.077 63 L CA 1.295 56.136 54.840 0.001 0.000 0.747 63 L CB -1.361 40.711 42.059 0.021 0.000 0.896 63 L HN 0.453 nan 8.230 nan 0.000 0.432 64 G N -0.515 108.330 108.800 0.075 0.000 2.418 64 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.217 64 G HA3 -0.229 3.717 3.960 -0.023 0.000 0.217 64 G C 1.753 176.708 174.900 0.092 0.000 1.158 64 G CA 0.762 45.919 45.100 0.095 0.000 0.771 64 G HN 0.467 nan 8.290 nan 0.000 0.545 65 A N 0.950 123.813 122.820 0.071 0.000 1.969 65 A HA 0.359 4.665 4.320 -0.023 0.000 0.218 65 A C 2.749 180.376 177.584 0.071 0.000 1.169 65 A CA 2.034 54.109 52.037 0.065 0.000 0.635 65 A CB -0.567 18.463 19.000 0.050 0.000 0.810 65 A HN 0.683 nan 8.150 nan 0.000 0.445 66 A N -0.987 121.875 122.820 0.070 0.000 1.897 66 A HA -0.030 4.276 4.320 -0.023 0.000 0.215 66 A C 2.297 180.025 177.584 0.241 0.000 1.181 66 A CA 2.130 54.226 52.037 0.099 0.000 0.620 66 A CB -1.191 17.785 19.000 -0.040 0.000 0.821 66 A HN 0.396 nan 8.150 nan 0.000 0.443 67 T N -0.211 114.507 114.554 0.274 0.000 2.708 67 T HA -0.169 4.167 4.350 -0.023 0.000 0.266 67 T C 1.665 176.431 174.700 0.110 0.000 1.037 67 T CA 1.841 64.093 62.100 0.253 0.000 1.146 67 T CB -0.439 68.561 68.868 0.220 0.000 0.865 67 T HN 0.701 nan 8.240 nan 0.000 0.435 68 D N 0.819 121.279 120.400 0.099 0.000 2.097 68 D HA -0.055 4.571 4.640 -0.023 0.000 0.195 68 D C 2.234 178.564 176.300 0.050 0.000 0.989 68 D CA 1.161 55.202 54.000 0.069 0.000 0.827 68 D CB -0.226 40.617 40.800 0.073 0.000 0.966 68 D HN 0.345 nan 8.370 nan 0.000 0.456 69 A N -0.191 122.663 122.820 0.056 0.000 1.877 69 A HA -0.118 4.188 4.320 -0.023 0.000 0.216 69 A C 2.475 180.067 177.584 0.014 0.000 1.186 69 A CA 1.455 53.515 52.037 0.039 0.000 0.620 69 A CB -0.909 18.119 19.000 0.047 0.000 0.822 69 A HN 0.238 nan 8.150 nan 0.000 0.443 70 V N -0.451 119.459 119.914 -0.007 0.000 2.343 70 V HA -0.217 3.889 4.120 -0.023 0.000 0.247 70 V C 2.607 178.648 176.094 -0.087 0.000 1.051 70 V CA 1.975 64.210 62.300 -0.109 0.000 1.036 70 V CB -0.530 31.116 31.823 -0.296 0.000 0.654 70 V HN 0.379 nan 8.190 nan 0.000 0.451 71 V N -0.456 119.424 119.914 -0.056 0.000 2.295 71 V HA -0.273 3.833 4.120 -0.023 0.000 0.246 71 V C 2.567 178.659 176.094 -0.004 0.000 1.049 71 V CA 2.660 64.941 62.300 -0.032 0.000 1.024 71 V CB -0.969 30.849 31.823 -0.009 0.000 0.648 71 V HN 0.594 nan 8.190 nan 0.000 0.447 72 T N 0.385 114.944 114.554 0.010 0.000 2.684 72 T HA -0.207 4.129 4.350 -0.023 0.000 0.267 72 T C 2.028 176.738 174.700 0.015 0.000 1.036 72 T CA 1.781 63.892 62.100 0.018 0.000 1.148 72 T CB -0.444 68.439 68.868 0.025 0.000 0.863 72 T HN 0.577 nan 8.240 nan 0.000 0.436 73 A N 1.208 124.035 122.820 0.011 0.000 1.902 73 A HA 0.187 4.493 4.320 -0.023 0.000 0.217 73 A C 2.612 180.206 177.584 0.017 0.000 1.181 73 A CA 1.832 53.878 52.037 0.015 0.000 0.623 73 A CB -1.035 17.976 19.000 0.017 0.000 0.818 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 A N -0.646 122.180 122.820 0.010 0.000 1.873 74 A HA 0.041 4.347 4.320 -0.023 0.000 0.215 74 A C 2.201 179.801 177.584 0.027 0.000 1.186 74 A CA 1.668 53.717 52.037 0.020 0.000 0.616 74 A CB -0.936 18.069 19.000 0.008 0.000 0.823 74 A HN 0.382 nan 8.150 nan 0.000 0.442 75 V N 0.700 120.628 119.914 0.023 0.000 2.407 75 V HA -0.185 3.921 4.120 -0.023 0.000 0.248 75 V C 2.633 178.741 176.094 0.023 0.000 1.055 75 V CA 2.270 64.586 62.300 0.028 0.000 1.049 75 V CB -1.074 30.764 31.823 0.024 0.000 0.662 75 V HN 0.829 nan 8.190 nan 0.000 0.455 76 T N -2.854 111.713 114.554 0.020 0.000 3.086 76 T HA 0.388 4.724 4.350 -0.023 0.000 0.250 76 T C 1.495 176.206 174.700 0.018 0.000 1.074 76 T CA 0.644 62.754 62.100 0.018 0.000 0.988 76 T CB 0.359 69.237 68.868 0.016 0.000 0.988 76 T HN 0.372 nan 8.240 nan 0.000 0.530 77 A N 2.592 125.426 122.820 0.022 0.000 2.037 77 A HA 0.457 4.763 4.320 -0.023 0.000 0.200 77 A C 1.741 179.337 177.584 0.020 0.000 1.230 77 A CA 0.717 52.768 52.037 0.023 0.000 0.695 77 A CB -1.584 17.433 19.000 0.029 0.000 0.883 77 A HN 0.729 nan 8.150 nan 0.000 0.502 78 G N 0.257 109.070 108.800 0.023 0.000 2.707 78 G HA2 0.335 4.281 3.960 -0.023 0.000 0.231 78 G HA3 0.335 4.281 3.960 -0.023 0.000 0.231 78 G C -1.753 173.155 174.900 0.014 0.000 1.246 78 G CA 0.191 45.302 45.100 0.019 0.000 0.852 78 G HN 0.581 nan 8.290 nan 0.000 0.584 79 P HA 0.269 nan 4.420 nan 0.000 0.278 79 P C 0.230 177.532 177.300 0.004 0.000 1.258 79 P CA -0.336 62.768 63.100 0.007 0.000 0.811 79 P CB 1.013 32.716 31.700 0.005 0.000 1.063 80 T N -2.012 112.543 114.554 0.001 0.000 2.913 80 T HA 0.514 4.850 4.350 -0.023 0.000 0.287 80 T C 0.732 175.430 174.700 -0.004 0.000 1.008 80 T CA -0.628 61.471 62.100 -0.002 0.000 1.067 80 T CB 0.557 69.422 68.868 -0.005 0.000 0.996 80 T HN 0.494 nan 8.240 nan 0.000 0.513 81 G N -0.117 108.679 108.800 -0.007 0.000 2.444 81 G HA2 0.493 4.439 3.960 -0.023 0.000 0.268 81 G HA3 0.493 4.439 3.960 -0.023 0.000 0.268 81 G C 1.072 175.966 174.900 -0.010 0.000 1.203 81 G CA -0.530 44.565 45.100 -0.008 0.000 0.835 81 G HN 1.099 nan 8.290 nan 0.000 0.543 82 A N 1.613 124.428 122.820 -0.009 0.000 2.076 82 A HA 0.226 4.532 4.320 -0.023 0.000 0.220 82 A C 2.114 179.691 177.584 -0.011 0.000 1.160 82 A CA 2.066 54.098 52.037 -0.009 0.000 0.653 82 A CB -0.060 18.936 19.000 -0.008 0.000 0.801 82 A HN 1.410 nan 8.150 nan 0.000 0.455 83 A N -0.210 122.603 122.820 -0.013 0.000 2.630 83 A HA 0.394 4.700 4.320 -0.023 0.000 0.290 83 A C -0.622 176.951 177.584 -0.019 0.000 1.267 83 A CA -0.435 51.593 52.037 -0.016 0.000 0.950 83 A CB -0.116 18.874 19.000 -0.016 0.000 1.144 83 A HN 0.235 nan 8.150 nan 0.000 0.527 84 D N 2.140 122.529 120.400 -0.019 0.000 2.417 84 D HA 0.279 4.905 4.640 -0.023 0.000 0.250 84 D C 0.870 177.154 176.300 -0.027 0.000 1.166 84 D CA 0.749 54.735 54.000 -0.023 0.000 0.881 84 D CB 1.167 41.954 40.800 -0.020 0.000 1.164 84 D HN 0.480 nan 8.370 nan 0.000 0.467 85 S N 2.206 117.887 115.700 -0.032 0.000 2.767 85 S HA 0.542 4.998 4.470 -0.023 0.000 0.300 85 S C -1.957 172.618 174.600 -0.042 0.000 1.123 85 S CA -1.201 56.977 58.200 -0.037 0.000 0.992 85 S CB 1.984 65.161 63.200 -0.039 0.000 1.138 85 S HN 0.025 nan 8.310 nan 0.000 0.550 86 P HA -0.035 nan 4.420 nan 0.000 0.217 86 P C 1.260 178.527 177.300 -0.055 0.000 1.150 86 P CA 1.170 64.238 63.100 -0.053 0.000 0.832 86 P CB -0.005 31.660 31.700 -0.058 0.000 0.787 87 Q N -0.592 119.174 119.800 -0.056 0.000 2.084 87 Q HA -0.158 4.168 4.340 -0.023 0.000 0.202 87 Q C 1.858 177.821 176.000 -0.062 0.000 0.978 87 Q CA 1.485 57.250 55.803 -0.064 0.000 0.844 87 Q CB -0.811 27.889 28.738 -0.064 0.000 0.898 87 Q HN 0.299 nan 8.270 nan 0.000 0.426 88 D N -0.122 120.247 120.400 -0.051 0.000 2.117 88 D HA -0.119 4.507 4.640 -0.023 0.000 0.198 88 D C 1.729 178.007 176.300 -0.038 0.000 0.982 88 D CA 1.359 55.333 54.000 -0.044 0.000 0.828 88 D CB -0.181 40.599 40.800 -0.035 0.000 0.967 88 D HN 0.285 nan 8.370 nan 0.000 0.464 89 A N 0.929 123.727 122.820 -0.037 0.000 1.908 89 A HA -0.144 4.162 4.320 -0.023 0.000 0.218 89 A C 2.573 180.137 177.584 -0.033 0.000 1.181 89 A CA 1.190 53.209 52.037 -0.031 0.000 0.627 89 A CB -0.787 18.193 19.000 -0.034 0.000 0.818 89 A HN 0.139 nan 8.150 nan 0.000 0.445 90 V N -0.061 119.824 119.914 -0.048 0.000 2.343 90 V HA -0.269 3.837 4.120 -0.023 0.000 0.247 90 V C 2.637 178.703 176.094 -0.046 0.000 1.051 90 V CA 2.237 64.504 62.300 -0.055 0.000 1.036 90 V CB -0.797 30.980 31.823 -0.076 0.000 0.654 90 V HN 0.531 nan 8.190 nan 0.000 0.451 91 R N -0.008 120.459 120.500 -0.056 0.000 2.096 91 R HA -0.120 4.206 4.340 -0.023 0.000 0.235 91 R C 2.420 178.723 176.300 0.005 0.000 1.127 91 R CA 1.443 57.512 56.100 -0.051 0.000 0.968 91 R CB -0.550 29.710 30.300 -0.067 0.000 0.861 91 R HN 0.543 nan 8.270 nan 0.000 0.440 92 A N 0.601 123.424 122.820 0.005 0.000 1.898 92 A HA -0.101 4.205 4.320 -0.023 0.000 0.216 92 A C 2.333 179.946 177.584 0.048 0.000 1.181 92 A CA 1.253 53.306 52.037 0.026 0.000 0.620 92 A CB -0.441 18.566 19.000 0.011 0.000 0.819 92 A HN 0.109 nan 8.150 nan 0.000 0.442 93 V N -0.144 119.790 119.914 0.033 0.000 2.295 93 V HA -0.247 3.859 4.120 -0.023 0.000 0.246 93 V C 3.064 179.217 176.094 0.099 0.000 1.049 93 V CA 1.979 64.305 62.300 0.043 0.000 1.024 93 V CB -1.222 30.607 31.823 0.009 0.000 0.648 93 V HN 0.611 nan 8.190 nan 0.000 0.447 94 A N -0.375 122.522 122.820 0.128 0.000 1.902 94 A HA -0.139 4.167 4.320 -0.023 0.000 0.217 94 A C 2.213 180.085 177.584 0.481 0.000 1.181 94 A CA 1.718 53.933 52.037 0.296 0.000 0.623 94 A CB -0.527 18.570 19.000 0.161 0.000 0.818 94 A HN 0.499 nan 8.150 nan 0.000 0.443 95 L N -0.778 120.649 121.223 0.340 0.000 2.093 95 L HA -0.103 4.223 4.340 -0.023 0.000 0.208 95 L C 2.826 179.832 176.870 0.228 0.000 1.085 95 L CA 0.941 55.963 54.840 0.303 0.000 0.755 95 L CB -0.812 41.344 42.059 0.160 0.000 0.904 95 L HN 0.503 nan 8.230 nan 0.000 0.435 96 G N 0.259 109.152 108.800 0.155 0.000 2.446 96 G HA2 -0.227 3.719 3.960 -0.023 0.000 0.217 96 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.217 96 G C 1.624 176.580 174.900 0.093 0.000 1.168 96 G CA 0.596 45.757 45.100 0.102 0.000 0.771 96 G HN 0.217 nan 8.290 nan 0.000 0.551 97 L N -0.814 120.480 121.223 0.117 0.000 2.056 97 L HA -0.036 4.290 4.340 -0.023 0.000 0.207 97 L C 2.704 179.592 176.870 0.030 0.000 1.078 97 L CA 1.091 55.971 54.840 0.067 0.000 0.749 97 L CB -0.447 41.673 42.059 0.102 0.000 0.901 97 L HN 0.477 nan 8.230 nan 0.000 0.433 98 W N 1.905 123.111 121.300 -0.157 0.000 2.335 98 W HA -0.234 4.412 4.660 -0.023 0.000 0.311 98 W C 1.906 178.287 176.519 -0.230 0.000 1.213 98 W CA 1.879 58.999 57.345 -0.376 0.000 1.274 98 W CB -0.270 28.769 29.460 -0.702 0.000 1.148 98 W HN 0.265 nan 8.180 nan 0.000 0.498 99 D N 0.495 120.986 120.400 0.152 0.000 2.144 99 D HA -0.113 4.513 4.640 -0.023 0.000 0.200 99 D C 2.371 178.636 176.300 -0.059 0.000 0.978 99 D CA 1.930 55.965 54.000 0.059 0.000 0.833 99 D CB -0.755 40.124 40.800 0.132 0.000 0.961 99 D HN 0.193 nan 8.370 nan 0.000 0.470 100 A N 0.690 123.480 122.820 -0.049 0.000 1.873 100 A HA -0.153 4.153 4.320 -0.023 0.000 0.215 100 A C 2.329 179.822 177.584 -0.152 0.000 1.186 100 A CA 2.450 54.452 52.037 -0.059 0.000 0.616 100 A CB -1.047 17.897 19.000 -0.094 0.000 0.823 100 A HN 0.369 nan 8.150 nan 0.000 0.442 101 T N -2.277 112.123 114.554 -0.257 0.000 3.051 101 T HA -0.071 4.265 4.350 -0.023 0.000 0.269 101 T C 1.517 175.995 174.700 -0.370 0.000 1.127 101 T CA 1.519 63.414 62.100 -0.343 0.000 1.107 101 T CB -0.110 68.544 68.868 -0.356 0.000 0.898 101 T HN 0.651 nan 8.240 nan 0.000 0.517 102 E N 0.878 120.852 120.200 -0.376 0.000 2.140 102 E HA 0.231 4.567 4.350 -0.023 0.000 0.191 102 E C 2.277 178.731 176.600 -0.242 0.000 0.973 102 E CA 0.628 56.809 56.400 -0.365 0.000 0.829 102 E CB -0.386 29.070 29.700 -0.408 0.000 0.781 102 E HN 0.595 nan 8.360 nan 0.000 0.466 103 A N 0.055 122.763 122.820 -0.187 0.000 2.021 103 A HA -0.005 4.301 4.320 -0.023 0.000 0.216 103 A C 0.452 177.770 177.584 -0.443 0.000 1.163 103 A CA 0.537 52.432 52.037 -0.237 0.000 0.676 103 A CB -0.048 18.866 19.000 -0.143 0.000 0.818 103 A HN 0.307 nan 8.150 nan 0.000 0.453 104 H N -1.286 117.601 119.070 -0.306 0.000 2.854 104 H HA 0.198 4.740 4.556 -0.024 0.000 0.275 104 H C -2.244 172.688 175.328 -0.661 0.000 1.198 104 H CA -1.623 54.122 56.048 -0.505 0.000 1.489 104 H CB 1.209 30.469 29.762 -0.837 0.000 1.519 104 H HN 0.147 nan 8.280 nan 0.000 0.503 105 P HA -0.216 nan 4.420 nan 0.000 0.216 105 P C 1.886 179.096 177.300 -0.149 0.000 1.154 105 P CA 1.407 64.397 63.100 -0.184 0.000 0.865 105 P CB -0.064 31.602 31.700 -0.057 0.000 0.789 106 W N -0.726 120.576 121.300 0.003 0.000 2.421 106 W HA -0.065 4.582 4.660 -0.021 0.000 0.270 106 W C 1.368 177.889 176.519 0.003 0.000 1.233 106 W CA 0.037 57.385 57.345 0.005 0.000 1.226 106 W CB -1.693 27.779 29.460 0.020 0.000 1.121 106 W HN -0.074 nan 8.180 nan 0.000 0.579 107 L N 2.925 123.720 121.223 -0.714 0.000 2.043 107 L HA -0.154 4.172 4.340 -0.023 0.000 0.212 107 L C 2.842 179.589 176.870 -0.205 0.000 1.075 107 L CA 3.145 57.619 54.840 -0.610 0.000 0.752 107 L CB -1.199 40.386 42.059 -0.789 0.000 0.891 107 L HN 0.031 nan 8.230 nan 0.000 0.432 108 A N -1.917 120.793 122.820 -0.185 0.000 1.908 108 A HA -0.241 4.065 4.320 -0.023 0.000 0.218 108 A C 2.282 179.852 177.584 -0.023 0.000 1.181 108 A CA 2.437 54.411 52.037 -0.104 0.000 0.627 108 A CB -1.188 17.737 19.000 -0.125 0.000 0.818 108 A HN 0.519 nan 8.150 nan 0.000 0.445 109 T N -0.315 114.249 114.554 0.017 0.000 2.777 109 T HA -0.117 4.219 4.350 -0.023 0.000 0.266 109 T C 2.063 176.816 174.700 0.087 0.000 1.040 109 T CA 1.439 63.574 62.100 0.058 0.000 1.141 109 T CB -0.206 68.713 68.868 0.084 0.000 0.868 109 T HN 0.416 nan 8.240 nan 0.000 0.444 110 Q N 0.723 120.602 119.800 0.131 0.000 2.167 110 Q HA 0.107 4.433 4.340 -0.023 0.000 0.202 110 Q C 2.407 178.471 176.000 0.107 0.000 0.970 110 Q CA 0.908 56.804 55.803 0.155 0.000 0.855 110 Q CB -0.565 28.336 28.738 0.272 0.000 0.911 110 Q HN 0.503 nan 8.270 nan 0.000 0.438 111 L N -0.191 121.075 121.223 0.070 0.000 2.093 111 L HA -0.126 4.200 4.340 -0.023 0.000 0.208 111 L C 2.374 179.290 176.870 0.077 0.000 1.085 111 L CA 1.010 55.888 54.840 0.064 0.000 0.755 111 L CB -0.592 41.486 42.059 0.032 0.000 0.904 111 L HN 0.100 nan 8.230 nan 0.000 0.435 112 A N 0.304 123.164 122.820 0.067 0.000 1.898 112 A HA -0.203 4.103 4.320 -0.023 0.000 0.216 112 A C 2.440 180.070 177.584 0.076 0.000 1.181 112 A CA 2.207 54.287 52.037 0.072 0.000 0.620 112 A CB -0.942 18.091 19.000 0.055 0.000 0.819 112 A HN 0.511 nan 8.150 nan 0.000 0.442 113 T N -2.887 111.712 114.554 0.075 0.000 2.904 113 T HA -0.143 4.193 4.350 -0.023 0.000 0.267 113 T C 1.898 176.646 174.700 0.080 0.000 1.059 113 T CA 1.530 63.674 62.100 0.074 0.000 1.137 113 T CB -0.256 68.657 68.868 0.076 0.000 0.879 113 T HN 0.370 nan 8.240 nan 0.000 0.467 114 Q N 1.078 120.931 119.800 0.088 0.000 2.119 114 Q HA 0.144 4.470 4.340 -0.023 0.000 0.201 114 Q C 1.927 177.979 176.000 0.087 0.000 0.972 114 Q CA 1.248 57.106 55.803 0.092 0.000 0.847 114 Q CB -0.526 28.271 28.738 0.099 0.000 0.903 114 Q HN 0.654 nan 8.270 nan 0.000 0.433 115 L N -0.802 120.478 121.223 0.094 0.000 2.592 115 L HA 0.187 4.513 4.340 -0.023 0.000 0.227 115 L C 1.438 178.358 176.870 0.083 0.000 1.127 115 L CA 0.243 55.142 54.840 0.099 0.000 0.884 115 L CB 0.208 42.351 42.059 0.139 0.000 1.065 115 L HN 0.059 nan 8.230 nan 0.000 0.457 116 S N -0.280 115.463 115.700 0.072 0.000 2.564 116 S HA 0.176 4.632 4.470 -0.023 0.000 0.231 116 S C 1.527 176.155 174.600 0.047 0.000 1.067 116 S CA -0.029 58.207 58.200 0.060 0.000 0.908 116 S CB 0.458 63.694 63.200 0.060 0.000 0.809 116 S HN 0.396 nan 8.310 nan 0.000 0.491 117 R N 0.741 121.273 120.500 0.052 0.000 2.549 117 R HA 0.224 4.550 4.340 -0.023 0.000 0.361 117 R C -0.607 175.733 176.300 0.066 0.000 0.969 117 R CA 0.127 56.258 56.100 0.053 0.000 1.158 117 R CB 0.660 30.994 30.300 0.056 0.000 1.456 117 R HN 0.034 nan 8.270 nan 0.000 0.540 118 T N 2.346 116.939 114.554 0.065 0.000 3.378 118 T HA 0.204 4.540 4.350 -0.023 0.000 0.359 118 T C -2.117 172.613 174.700 0.050 0.000 1.815 118 T CA -1.244 60.910 62.100 0.090 0.000 1.509 118 T CB 1.416 70.345 68.868 0.101 0.000 1.049 118 T HN -0.130 nan 8.240 nan 0.000 0.705 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 0.877 177.995 177.300 -0.303 0.000 1.150 119 P CA 0.956 63.912 63.100 -0.240 0.000 0.843 119 P CB 0.151 31.582 31.700 -0.449 0.000 0.787 120 W N -0.010 121.303 121.300 0.021 0.000 3.388 120 W HA 0.326 4.974 4.660 -0.020 0.000 0.324 120 W C 0.922 177.460 176.519 0.031 0.000 1.250 120 W CA -0.077 57.281 57.345 0.022 0.000 1.809 120 W CB -0.539 28.933 29.460 0.020 0.000 1.083 120 W HN -0.145 nan 8.180 nan 0.000 0.685 121 G N 0.820 109.722 108.800 0.169 0.000 2.484 121 G HA2 0.088 4.034 3.960 -0.023 0.000 0.235 121 G HA3 0.088 4.034 3.960 -0.023 0.000 0.235 121 G C 1.062 176.035 174.900 0.121 0.000 1.282 121 G CA 0.522 45.705 45.100 0.138 0.000 0.857 121 G HN 0.118 nan 8.290 nan 0.000 0.571 122 T N -0.786 113.838 114.554 0.116 0.000 3.037 122 T HA -0.000 4.336 4.350 -0.023 0.000 0.251 122 T C 2.112 176.870 174.700 0.098 0.000 1.079 122 T CA 0.909 63.071 62.100 0.104 0.000 1.067 122 T CB 0.252 69.177 68.868 0.096 0.000 0.948 122 T HN 0.293 nan 8.240 nan 0.000 0.496 123 V N 1.635 121.609 119.914 0.100 0.000 2.379 123 V HA 0.139 4.245 4.120 -0.023 0.000 0.245 123 V C 2.928 179.097 176.094 0.125 0.000 1.044 123 V CA 1.740 64.099 62.300 0.098 0.000 1.036 123 V CB -0.988 30.889 31.823 0.089 0.000 0.664 123 V HN 0.619 nan 8.190 nan 0.000 0.453 124 A N 1.605 124.511 122.820 0.143 0.000 1.859 124 A HA -0.120 4.186 4.320 -0.023 0.000 0.217 124 A C 0.702 178.454 177.584 0.281 0.000 1.198 124 A CA 2.197 54.365 52.037 0.219 0.000 0.629 124 A CB -2.212 16.887 19.000 0.164 0.000 0.830 124 A HN 0.614 nan 8.150 nan 0.000 0.446 125 P HA -0.179 nan 4.420 nan 0.000 0.218 125 P C 1.224 178.633 177.300 0.181 0.000 1.148 125 P CA 1.384 64.584 63.100 0.166 0.000 0.822 125 P CB -0.208 31.543 31.700 0.085 0.000 0.784 126 R N -0.892 119.693 120.500 0.141 0.000 2.090 126 R HA -0.003 4.323 4.340 -0.023 0.000 0.228 126 R C 2.423 178.782 176.300 0.098 0.000 1.110 126 R CA 0.879 57.042 56.100 0.105 0.000 0.973 126 R CB -0.488 29.859 30.300 0.079 0.000 0.869 126 R HN 0.170 nan 8.270 nan 0.000 0.440 127 I N -0.107 120.530 120.570 0.112 0.000 2.202 127 I HA -0.204 3.952 4.170 -0.023 0.000 0.242 127 I C 1.977 178.091 176.117 -0.006 0.000 1.091 127 I CA 1.420 62.742 61.300 0.037 0.000 1.368 127 I CB -0.960 37.047 38.000 0.011 0.000 1.058 127 I HN 0.038 nan 8.210 nan 0.000 0.410 128 F N 1.492 121.465 119.950 0.037 0.000 2.171 128 F HA -0.223 4.290 4.527 -0.024 0.000 0.300 128 F C 2.622 178.444 175.800 0.036 0.000 1.090 128 F CA 1.681 59.709 58.000 0.047 0.000 1.293 128 F CB -0.233 38.823 39.000 0.093 0.000 1.013 128 F HN 0.096 nan 8.300 nan 0.000 0.486 129 E N -0.018 120.295 120.200 0.189 0.000 2.072 129 E HA -0.138 4.198 4.350 -0.023 0.000 0.191 129 E C 2.205 178.824 176.600 0.031 0.000 0.985 129 E CA 1.673 58.132 56.400 0.099 0.000 0.801 129 E CB -0.294 29.454 29.700 0.079 0.000 0.750 129 E HN 0.164 nan 8.360 nan 0.000 0.452 130 S N 0.143 115.854 115.700 0.018 0.000 2.356 130 S HA -0.129 4.327 4.470 -0.023 0.000 0.223 130 S C 1.930 176.504 174.600 -0.044 0.000 1.032 130 S CA 1.340 59.532 58.200 -0.014 0.000 1.005 130 S CB -0.346 62.847 63.200 -0.012 0.000 0.867 130 S HN 0.256 nan 8.310 nan 0.000 0.449 131 L N 0.952 122.131 121.223 -0.074 0.000 2.044 131 L HA 0.003 4.329 4.340 -0.023 0.000 0.205 131 L C 2.868 179.688 176.870 -0.082 0.000 1.075 131 L CA 1.154 55.931 54.840 -0.105 0.000 0.747 131 L CB -1.330 40.608 42.059 -0.201 0.000 0.903 131 L HN 0.418 nan 8.230 nan 0.000 0.435 132 G N 0.147 108.921 108.800 -0.044 0.000 2.476 132 G HA2 -0.278 3.668 3.960 -0.023 0.000 0.218 132 G HA3 -0.278 3.668 3.960 -0.023 0.000 0.218 132 G C 1.728 176.532 174.900 -0.160 0.000 1.164 132 G CA 0.691 45.760 45.100 -0.051 0.000 0.768 132 G HN 0.277 nan 8.290 nan 0.000 0.560 133 R N -0.284 120.137 120.500 -0.131 0.000 2.105 133 R HA -0.084 4.242 4.340 -0.023 0.000 0.239 133 R C 2.759 178.972 176.300 -0.145 0.000 1.135 133 R CA 1.361 57.367 56.100 -0.156 0.000 0.967 133 R CB -0.169 30.072 30.300 -0.097 0.000 0.861 133 R HN 0.329 nan 8.270 nan 0.000 0.442 134 Q N 0.044 119.778 119.800 -0.109 0.000 2.123 134 Q HA -0.045 4.281 4.340 -0.023 0.000 0.199 134 Q C 2.300 178.243 176.000 -0.095 0.000 0.966 134 Q CA 0.952 56.700 55.803 -0.091 0.000 0.845 134 Q CB -0.272 28.422 28.738 -0.073 0.000 0.907 134 Q HN 0.195 nan 8.270 nan 0.000 0.439 135 V N 1.632 121.484 119.914 -0.104 0.000 2.343 135 V HA -0.276 3.830 4.120 -0.023 0.000 0.247 135 V C 2.338 178.370 176.094 -0.104 0.000 1.051 135 V CA 1.807 64.065 62.300 -0.069 0.000 1.036 135 V CB -0.490 31.315 31.823 -0.031 0.000 0.654 135 V HN 0.407 nan 8.190 nan 0.000 0.451 136 Q N 0.051 119.686 119.800 -0.275 0.000 2.084 136 Q HA -0.008 4.318 4.340 -0.023 0.000 0.202 136 Q C 1.441 177.368 176.000 -0.122 0.000 0.978 136 Q CA 1.167 56.777 55.803 -0.322 0.000 0.844 136 Q CB -0.310 28.086 28.738 -0.569 0.000 0.898 136 Q HN 0.682 nan 8.270 nan 0.000 0.426 140 V N 2.144 122.235 119.914 0.296 0.000 2.508 140 V HA 0.253 4.359 4.120 -0.023 0.000 0.281 140 V C -1.618 174.762 176.094 0.477 0.000 1.041 140 V CA -1.108 61.411 62.300 0.366 0.000 1.016 140 V CB 1.208 33.246 31.823 0.358 0.000 0.984 140 V HN 0.090 nan 8.190 nan 0.000 0.478 141 P HA -0.023 nan 4.420 nan 0.000 0.265 141 P C 0.934 178.152 177.300 -0.136 0.000 1.187 141 P CA 0.183 63.372 63.100 0.147 0.000 0.766 141 P CB 0.539 32.313 31.700 0.123 0.000 0.820 142 E N 3.232 123.087 120.200 -0.576 0.000 2.171 142 E HA -0.272 4.064 4.350 -0.023 0.000 0.197 142 E C 1.577 177.572 176.600 -1.008 0.000 0.997 142 E CA 1.475 56.849 56.400 -1.710 0.000 0.810 142 E CB -0.396 28.442 29.700 -1.437 0.000 0.738 142 E HN 0.483 nan 8.360 nan 0.000 0.467 143 A N 0.094 122.564 122.820 -0.583 0.000 2.125 143 A HA -0.141 4.165 4.320 -0.023 0.000 0.219 143 A C 1.269 178.555 177.584 -0.496 0.000 1.156 143 A CA 1.208 52.939 52.037 -0.510 0.000 0.671 143 A CB -0.376 18.303 19.000 -0.536 0.000 0.794 143 A HN 0.403 nan 8.150 nan 0.000 0.459 144 H N -3.330 115.704 119.070 -0.060 0.000 2.672 144 H HA 0.021 4.563 4.556 -0.023 0.000 0.277 144 H C 0.970 176.446 175.328 0.248 0.000 1.074 144 H CA -0.513 55.590 56.048 0.091 0.000 1.173 144 H CB -0.067 29.750 29.762 0.092 0.000 1.558 144 H HN 0.638 nan 8.280 nan 0.000 0.539 145 W N 0.498 121.909 121.300 0.185 0.000 2.338 145 W HA -0.208 4.438 4.660 -0.024 0.000 0.304 145 W C 2.114 178.778 176.519 0.242 0.000 1.212 145 W CA 0.714 58.168 57.345 0.182 0.000 1.264 145 W CB -1.353 28.201 29.460 0.156 0.000 1.142 145 W HN 0.130 nan 8.180 nan 0.000 0.512 146 F N 1.095 121.244 119.950 0.331 0.000 2.163 146 F HA -0.141 4.372 4.527 -0.024 0.000 0.297 146 F C 2.335 178.279 175.800 0.239 0.000 1.094 146 F CA 2.028 60.184 58.000 0.260 0.000 1.290 146 F CB -0.804 38.288 39.000 0.152 0.000 1.017 146 F HN -0.297 nan 8.300 nan 0.000 0.483 147 T N 0.558 115.225 114.554 0.189 0.000 2.652 147 T HA -0.195 4.141 4.350 -0.023 0.000 0.267 147 T C 2.256 176.976 174.700 0.034 0.000 1.039 147 T CA 1.654 63.803 62.100 0.082 0.000 1.153 147 T CB -0.932 68.057 68.868 0.201 0.000 0.863 147 T HN 0.309 nan 8.240 nan 0.000 0.428 148 A N 1.362 124.248 122.820 0.110 0.000 1.883 148 A HA -0.114 4.192 4.320 -0.023 0.000 0.217 148 A C 2.633 180.212 177.584 -0.009 0.000 1.186 148 A CA 2.086 54.160 52.037 0.061 0.000 0.624 148 A CB -0.937 18.132 19.000 0.115 0.000 0.822 148 A HN 0.445 nan 8.150 nan 0.000 0.444 149 S N 0.024 115.729 115.700 0.008 0.000 2.368 149 S HA -0.110 4.346 4.470 -0.023 0.000 0.225 149 S C 2.280 176.717 174.600 -0.271 0.000 1.030 149 S CA 1.449 59.590 58.200 -0.098 0.000 0.999 149 S CB -0.303 62.945 63.200 0.080 0.000 0.844 149 S HN 0.626 nan 8.310 nan 0.000 0.459 150 S N 1.558 117.122 115.700 -0.227 0.000 2.383 150 S HA 0.004 4.460 4.470 -0.023 0.000 0.227 150 S C 2.238 176.672 174.600 -0.277 0.000 1.026 150 S CA 0.881 58.894 58.200 -0.311 0.000 0.981 150 S CB -0.436 62.464 63.200 -0.500 0.000 0.818 150 S HN 0.594 nan 8.310 nan 0.000 0.472 151 A N 1.449 124.202 122.820 -0.112 0.000 1.877 151 A HA 0.086 4.392 4.320 -0.023 0.000 0.216 151 A C 1.182 178.779 177.584 0.023 0.000 1.186 151 A CA 0.803 52.849 52.037 0.015 0.000 0.620 151 A CB -0.687 18.326 19.000 0.022 0.000 0.822 151 A HN 0.402 nan 8.150 nan 0.000 0.443 155 Y N 2.452 122.842 120.300 0.150 0.000 2.145 155 Y HA -0.129 4.408 4.550 -0.023 0.000 0.286 155 Y C 2.000 178.006 175.900 0.178 0.000 1.145 155 Y CA 2.024 60.194 58.100 0.116 0.000 1.148 155 Y CB -0.297 38.184 38.460 0.035 0.000 0.981 155 Y HN 0.166 nan 8.280 nan 0.000 0.507 156 I N -0.573 120.082 120.570 0.141 0.000 2.163 156 I HA -0.335 3.821 4.170 -0.023 0.000 0.243 156 I C 2.069 178.269 176.117 0.137 0.000 1.085 156 I CA 1.128 62.573 61.300 0.242 0.000 1.347 156 I CB -0.491 37.676 38.000 0.278 0.000 1.044 156 I HN 0.238 nan 8.210 nan 0.000 0.408 157 L N 0.689 121.962 121.223 0.084 0.000 2.083 157 L HA -0.128 4.198 4.340 -0.023 0.000 0.209 157 L C 2.518 179.394 176.870 0.011 0.000 1.083 157 L CA 2.066 56.939 54.840 0.054 0.000 0.752 157 L CB -1.546 40.571 42.059 0.097 0.000 0.899 157 L HN 0.246 nan 8.230 nan 0.000 0.433 158 G N -1.553 107.234 108.800 -0.021 0.000 2.394 158 G HA2 -0.111 3.835 3.960 -0.023 0.000 0.215 158 G HA3 -0.111 3.835 3.960 -0.023 0.000 0.215 158 G C 1.666 176.536 174.900 -0.051 0.000 1.165 158 G CA 0.729 45.802 45.100 -0.045 0.000 0.784 158 G HN 0.482 nan 8.290 nan 0.000 0.535 159 A N 1.101 123.859 122.820 -0.104 0.000 1.874 159 A HA 0.438 4.744 4.320 -0.023 0.000 0.214 159 A C 2.788 180.455 177.584 0.139 0.000 1.189 159 A CA 1.953 54.044 52.037 0.091 0.000 0.615 159 A CB -0.797 18.338 19.000 0.225 0.000 0.830 159 A HN 0.699 nan 8.150 nan 0.000 0.443 160 A N -0.331 122.519 122.820 0.051 0.000 1.933 160 A HA 0.127 4.433 4.320 -0.023 0.000 0.218 160 A C 2.370 179.800 177.584 -0.257 0.000 1.175 160 A CA 1.913 53.812 52.037 -0.230 0.000 0.628 160 A CB -1.351 17.539 19.000 -0.183 0.000 0.814 160 A HN 0.703 nan 8.150 nan 0.000 0.444 161 G N -0.972 107.754 108.800 -0.124 0.000 2.421 161 G HA2 -0.272 3.674 3.960 -0.023 0.000 0.216 161 G HA3 -0.272 3.674 3.960 -0.023 0.000 0.216 161 G C 1.628 176.460 174.900 -0.114 0.000 1.171 161 G CA 1.335 46.369 45.100 -0.109 0.000 0.775 161 G HN 0.524 nan 8.290 nan 0.000 0.543 162 Q N 0.779 120.536 119.800 -0.071 0.000 2.119 162 Q HA -0.062 4.264 4.340 -0.023 0.000 0.201 162 Q C 2.265 178.204 176.000 -0.100 0.000 0.972 162 Q CA 1.785 57.562 55.803 -0.044 0.000 0.847 162 Q CB -0.609 28.149 28.738 0.034 0.000 0.903 162 Q HN 0.556 nan 8.270 nan 0.000 0.433 163 N N -0.335 118.251 118.700 -0.190 0.000 2.104 163 N HA -0.155 4.571 4.740 -0.023 0.000 0.190 163 N C 1.471 176.759 175.510 -0.369 0.000 1.024 163 N CA 1.880 54.711 53.050 -0.365 0.000 0.853 163 N CB -0.472 37.396 38.487 -1.031 0.000 1.008 163 N HN 0.302 nan 8.380 nan 0.000 0.424 164 A N 0.218 122.821 122.820 -0.361 0.000 1.940 164 A HA 0.020 4.326 4.320 -0.023 0.000 0.219 164 A C 2.378 179.844 177.584 -0.196 0.000 1.176 164 A CA 1.963 53.828 52.037 -0.286 0.000 0.631 164 A CB -1.307 17.544 19.000 -0.247 0.000 0.814 164 A HN 0.499 nan 8.150 nan 0.000 0.446 165 A N 0.171 122.894 122.820 -0.162 0.000 1.877 165 A HA -0.001 4.305 4.320 -0.023 0.000 0.216 165 A C 1.167 178.654 177.584 -0.160 0.000 1.186 165 A CA 1.576 53.533 52.037 -0.133 0.000 0.620 165 A CB -0.383 18.553 19.000 -0.106 0.000 0.822 165 A HN 0.817 nan 8.150 nan 0.000 0.443 181 E N 0.078 120.316 120.200 0.064 0.000 2.158 181 E HA 0.047 4.383 4.350 -0.023 0.000 0.191 181 E C 1.899 178.550 176.600 0.085 0.000 0.982 181 E CA 0.919 57.353 56.400 0.056 0.000 0.823 181 E CB -0.296 29.437 29.700 0.056 0.000 0.766 181 E HN 0.587 nan 8.360 nan 0.000 0.468 182 F N 2.491 122.419 119.950 -0.036 0.000 2.113 182 F HA -0.006 4.508 4.527 -0.023 0.000 0.297 182 F C 2.168 177.920 175.800 -0.079 0.000 1.103 182 F CA 0.977 58.947 58.000 -0.049 0.000 1.248 182 F CB -0.321 38.656 39.000 -0.038 0.000 0.999 182 F HN -0.127 nan 8.300 nan 0.000 0.475 183 L N 0.119 121.249 121.223 -0.154 0.000 2.012 183 L HA -0.254 4.072 4.340 -0.023 0.000 0.210 183 L C 2.238 178.931 176.870 -0.295 0.000 1.073 183 L CA 2.088 56.760 54.840 -0.280 0.000 0.748 183 L CB -0.991 41.024 42.059 -0.073 0.000 0.891 183 L HN 0.204 nan 8.230 nan 0.000 0.431 184 D N -0.588 119.708 120.400 -0.172 0.000 2.117 184 D HA -0.180 4.446 4.640 -0.023 0.000 0.197 184 D C 1.941 178.130 176.300 -0.185 0.000 0.987 184 D CA 1.759 55.672 54.000 -0.145 0.000 0.829 184 D CB 0.184 40.937 40.800 -0.077 0.000 0.961 184 D HN 0.154 nan 8.370 nan 0.000 0.460 185 T N -0.570 113.867 114.554 -0.195 0.000 2.720 185 T HA -0.139 4.197 4.350 -0.023 0.000 0.268 185 T C 2.057 176.583 174.700 -0.290 0.000 1.037 185 T CA 1.208 63.198 62.100 -0.184 0.000 1.144 185 T CB -0.391 68.402 68.868 -0.124 0.000 0.864 185 T HN 0.018 nan 8.240 nan 0.000 0.444 186 V N 1.198 120.800 119.914 -0.520 0.000 2.295 186 V HA -0.173 3.933 4.120 -0.023 0.000 0.246 186 V C 2.740 178.434 176.094 -0.667 0.000 1.049 186 V CA 1.939 63.794 62.300 -0.742 0.000 1.024 186 V CB -0.914 30.245 31.823 -1.107 0.000 0.648 186 V HN 0.502 nan 8.190 nan 0.000 0.447 187 S N 0.436 115.841 115.700 -0.493 0.000 2.359 187 S HA -0.266 4.190 4.470 -0.023 0.000 0.223 187 S C 2.229 176.747 174.600 -0.136 0.000 1.039 187 S CA 2.744 60.767 58.200 -0.295 0.000 1.042 187 S CB -0.519 62.559 63.200 -0.202 0.000 0.915 187 S HN 0.856 nan 8.310 nan 0.000 0.439 188 T N 0.180 114.661 114.554 -0.122 0.000 2.812 188 T HA 0.163 4.499 4.350 -0.023 0.000 0.264 188 T C 2.018 176.707 174.700 -0.017 0.000 1.042 188 T CA 1.268 63.336 62.100 -0.054 0.000 1.140 188 T CB -1.001 67.836 68.868 -0.052 0.000 0.870 188 T HN 0.456 nan 8.240 nan 0.000 0.445 189 A N 0.961 123.760 122.820 -0.036 0.000 1.917 189 A HA -0.070 4.236 4.320 -0.023 0.000 0.219 189 A C 2.148 179.828 177.584 0.159 0.000 1.182 189 A CA 1.568 53.627 52.037 0.038 0.000 0.633 189 A CB -1.299 17.716 19.000 0.025 0.000 0.819 189 A HN 0.657 nan 8.150 nan 0.000 0.448 190 W N 0.035 121.260 121.300 -0.126 0.000 2.388 190 W HA 0.004 4.650 4.660 -0.023 0.000 0.294 190 W C 2.042 178.481 176.519 -0.134 0.000 1.212 190 W CA 0.867 58.123 57.345 -0.147 0.000 1.271 190 W CB -0.852 28.530 29.460 -0.130 0.000 1.126 190 W HN 0.486 nan 8.180 nan 0.000 0.535 191 E N -0.990 119.288 120.200 0.130 0.000 2.510 191 E HA -0.061 4.275 4.350 -0.023 0.000 0.202 191 E C 2.117 178.726 176.600 0.016 0.000 1.072 191 E CA 0.765 57.194 56.400 0.049 0.000 0.883 191 E CB -0.375 29.340 29.700 0.025 0.000 0.818 191 E HN 0.254 nan 8.360 nan 0.000 0.548 192 G N 0.121 108.927 108.800 0.009 0.000 2.986 192 G HA2 0.099 4.045 3.960 -0.023 0.000 0.213 192 G HA3 0.099 4.045 3.960 -0.023 0.000 0.213 192 G C 0.536 175.406 174.900 -0.049 0.000 1.156 192 G CA -0.364 44.729 45.100 -0.012 0.000 0.763 192 G HN 0.011 nan 8.290 nan 0.000 0.547 193 L N 1.178 122.332 121.223 -0.114 0.000 2.461 193 L HA 0.135 4.461 4.340 -0.023 0.000 0.272 193 L C 0.473 177.308 176.870 -0.059 0.000 1.197 193 L CA -0.503 54.195 54.840 -0.238 0.000 0.836 193 L CB 0.668 42.355 42.059 -0.620 0.000 1.105 193 L HN 0.100 nan 8.230 nan 0.000 0.477 194 D N 3.364 123.794 120.400 0.051 0.000 2.450 194 D HA 0.001 4.627 4.640 -0.023 0.000 0.247 194 D C -1.770 174.618 176.300 0.147 0.000 1.162 194 D CA -1.109 52.960 54.000 0.114 0.000 0.879 194 D CB 1.641 42.528 40.800 0.144 0.000 1.163 194 D HN 0.262 nan 8.370 nan 0.000 0.472 195 P HA -0.070 nan 4.420 nan 0.000 0.220 195 P C 0.571 177.911 177.300 0.066 0.000 1.148 195 P CA 0.759 63.900 63.100 0.069 0.000 0.803 195 P CB 0.371 32.093 31.700 0.038 0.000 0.782 196 D N -1.114 119.320 120.400 0.057 0.000 2.249 196 D HA 0.032 4.658 4.640 -0.023 0.000 0.205 196 D C 1.821 178.127 176.300 0.009 0.000 0.962 196 D CA 0.896 54.914 54.000 0.030 0.000 0.860 196 D CB -0.041 40.770 40.800 0.019 0.000 0.955 196 D HN 0.104 nan 8.370 nan 0.000 0.505 197 A N 0.023 122.860 122.820 0.028 0.000 1.984 197 A HA -0.037 4.269 4.320 -0.023 0.000 0.214 197 A C 0.479 177.905 177.584 -0.263 0.000 1.173 197 A CA 0.542 52.513 52.037 -0.109 0.000 0.673 197 A CB -0.167 18.789 19.000 -0.074 0.000 0.830 197 A HN 0.142 nan 8.150 nan 0.000 0.453 198 Y N 0.005 120.290 120.300 -0.025 0.000 2.525 198 Y HA 0.260 4.796 4.550 -0.023 0.000 0.365 198 Y C -1.662 174.235 175.900 -0.005 0.000 0.929 198 Y CA -2.437 55.647 58.100 -0.028 0.000 1.196 198 Y CB 0.458 38.871 38.460 -0.078 0.000 1.232 198 Y HN 0.263 nan 8.280 nan 0.000 0.613 199 P HA -0.269 nan 4.420 nan 0.000 0.216 199 P C 1.686 179.042 177.300 0.094 0.000 1.153 199 P CA 1.555 64.707 63.100 0.085 0.000 0.858 199 P CB 0.225 31.963 31.700 0.063 0.000 0.789 200 F N 1.310 121.270 119.950 0.017 0.000 2.060 200 F HA -0.124 4.389 4.527 -0.023 0.000 0.295 200 F C 2.214 178.030 175.800 0.027 0.000 1.120 200 F CA 2.124 60.133 58.000 0.015 0.000 1.205 200 F CB -1.215 37.784 39.000 -0.002 0.000 0.986 200 F HN -0.164 nan 8.300 nan 0.000 0.470 201 T N 0.459 115.062 114.554 0.081 0.000 2.759 201 T HA -0.245 4.091 4.350 -0.023 0.000 0.269 201 T C 1.956 176.608 174.700 -0.081 0.000 1.042 201 T CA 1.718 63.787 62.100 -0.052 0.000 1.140 201 T CB -0.361 68.445 68.868 -0.103 0.000 0.864 201 T HN 0.056 nan 8.240 nan 0.000 0.455 202 R N 1.459 121.940 120.500 -0.032 0.000 2.092 202 R HA 0.183 4.509 4.340 -0.023 0.000 0.231 202 R C 2.390 178.652 176.300 -0.064 0.000 1.119 202 R CA 1.345 57.433 56.100 -0.019 0.000 0.970 202 R CB -0.959 29.350 30.300 0.015 0.000 0.864 202 R HN 0.385 nan 8.270 nan 0.000 0.440 203 A N -0.735 122.005 122.820 -0.133 0.000 2.015 203 A HA -0.046 4.260 4.320 -0.023 0.000 0.219 203 A C 1.812 179.280 177.584 -0.192 0.000 1.163 203 A CA 1.637 53.580 52.037 -0.157 0.000 0.646 203 A CB -0.031 18.856 19.000 -0.187 0.000 0.806 203 A HN 0.164 nan 8.150 nan 0.000 0.448 204 V N -1.367 118.382 119.914 -0.275 0.000 3.661 204 V HA 0.147 4.253 4.120 -0.023 0.000 0.271 204 V C 2.539 178.605 176.094 -0.048 0.000 1.315 204 V CA 0.510 62.689 62.300 -0.201 0.000 1.072 204 V CB -0.520 31.098 31.823 -0.342 0.000 0.830 204 V HN 0.551 nan 8.190 nan 0.000 0.443 205 A N 2.451 125.281 122.820 0.016 0.000 1.906 205 A HA -0.390 3.916 4.320 -0.023 0.000 0.222 205 A C 1.958 179.555 177.584 0.021 0.000 1.282 205 A CA 2.848 54.956 52.037 0.117 0.000 0.675 205 A CB -0.938 18.127 19.000 0.108 0.000 0.838 205 A HN 0.717 nan 8.150 nan 0.000 0.469 206 D N -0.564 119.831 120.400 -0.009 0.000 2.182 206 D HA -0.218 4.408 4.640 -0.023 0.000 0.201 206 D C 1.738 178.018 176.300 -0.033 0.000 0.986 206 D CA 1.674 55.658 54.000 -0.027 0.000 0.847 206 D CB -0.997 39.790 40.800 -0.022 0.000 0.942 206 D HN 0.706 nan 8.370 nan 0.000 0.467 207 Q N 0.045 119.829 119.800 -0.026 0.000 2.439 207 Q HA -0.043 4.283 4.340 -0.023 0.000 0.211 207 Q C 2.189 178.176 176.000 -0.022 0.000 0.978 207 Q CA 0.530 56.326 55.803 -0.013 0.000 0.897 207 Q CB 0.084 28.817 28.738 -0.008 0.000 0.956 207 Q HN 0.265 nan 8.270 nan 0.000 0.483 208 V N 0.605 120.469 119.914 -0.084 0.000 2.343 208 V HA -0.193 3.913 4.120 -0.023 0.000 0.247 208 V C 1.306 177.350 176.094 -0.083 0.000 1.051 208 V CA 1.168 63.367 62.300 -0.169 0.000 1.036 208 V CB -0.390 31.209 31.823 -0.373 0.000 0.654 208 V HN 0.268 nan 8.190 nan 0.000 0.451 209 R N 0.181 120.632 120.500 -0.082 0.000 2.449 209 R HA 0.350 4.676 4.340 -0.023 0.000 0.296 209 R C 1.191 177.491 176.300 -0.000 0.000 1.047 209 R CA 0.896 56.964 56.100 -0.053 0.000 1.018 209 R CB 0.126 30.391 30.300 -0.060 0.000 0.962 209 R HN 0.532 nan 8.270 nan 0.000 0.428 210 G N 2.696 111.504 108.800 0.013 0.000 2.159 210 G HA2 -0.307 3.639 3.960 -0.023 0.000 0.256 210 G HA3 -0.307 3.639 3.960 -0.023 0.000 0.256 210 G C -0.041 174.886 174.900 0.046 0.000 0.977 210 G CA 0.411 45.523 45.100 0.020 0.000 0.652 210 G HN 0.867 nan 8.290 nan 0.000 0.531 211 H N 1.039 120.099 119.070 -0.016 0.000 2.955 211 H HA 0.417 4.959 4.556 -0.023 0.000 0.290 211 H C -0.698 174.645 175.328 0.026 0.000 1.047 211 H CA 0.318 56.368 56.048 0.002 0.000 1.484 211 H CB 0.762 30.521 29.762 -0.006 0.000 1.501 211 H HN 0.184 nan 8.280 nan 0.000 0.521 212 D N 4.215 124.368 120.400 -0.410 0.000 2.317 212 D HA 0.010 4.636 4.640 -0.023 0.000 0.252 212 D C 0.661 176.652 176.300 -0.515 0.000 1.174 212 D CA -0.314 53.485 54.000 -0.335 0.000 0.866 212 D CB 0.822 41.526 40.800 -0.159 0.000 1.127 212 D HN 0.559 nan 8.370 nan 0.000 0.467 213 D N 3.393 123.632 120.400 -0.269 0.000 2.097 213 D HA -0.172 4.454 4.640 -0.023 0.000 0.195 213 D C 1.710 177.924 176.300 -0.143 0.000 0.989 213 D CA 0.773 54.748 54.000 -0.042 0.000 0.827 213 D CB 0.115 41.108 40.800 0.323 0.000 0.966 213 D HN 0.485 nan 8.370 nan 0.000 0.456 214 R N 0.827 121.218 120.500 -0.182 0.000 2.083 214 R HA -0.156 4.170 4.340 -0.023 0.000 0.237 214 R C 2.035 178.139 176.300 -0.327 0.000 1.137 214 R CA 1.277 57.075 56.100 -0.502 0.000 0.951 214 R CB 0.147 30.313 30.300 -0.224 0.000 0.851 214 R HN 0.012 nan 8.270 nan 0.000 0.434 215 E N 0.193 120.281 120.200 -0.187 0.000 2.106 215 E HA -0.212 4.124 4.350 -0.023 0.000 0.192 215 E C 1.851 178.405 176.600 -0.078 0.000 0.984 215 E CA 1.007 57.334 56.400 -0.121 0.000 0.806 215 E CB -0.177 29.469 29.700 -0.089 0.000 0.750 215 E HN 0.334 nan 8.360 nan 0.000 0.458 216 Q N 0.317 120.085 119.800 -0.053 0.000 2.050 216 Q HA -0.163 4.163 4.340 -0.023 0.000 0.202 216 Q C 1.978 178.038 176.000 0.100 0.000 0.980 216 Q CA 1.308 57.169 55.803 0.097 0.000 0.840 216 Q CB -0.703 28.198 28.738 0.273 0.000 0.898 216 Q HN 0.235 nan 8.270 nan 0.000 0.424 217 F N 0.349 120.198 119.950 -0.169 0.000 2.063 217 F HA -0.228 4.285 4.527 -0.023 0.000 0.298 217 F C 1.732 177.495 175.800 -0.061 0.000 1.109 217 F CA 1.807 59.708 58.000 -0.166 0.000 1.212 217 F CB -0.524 38.004 39.000 -0.787 0.000 0.973 217 F HN 0.170 nan 8.300 nan 0.000 0.480 218 L N -0.492 120.590 121.223 -0.234 0.000 2.131 218 L HA -0.183 4.143 4.340 -0.023 0.000 0.210 218 L C 2.693 179.427 176.870 -0.227 0.000 1.092 218 L CA 1.043 55.717 54.840 -0.277 0.000 0.759 218 L CB -1.108 40.855 42.059 -0.161 0.000 0.903 218 L HN 0.285 nan 8.230 nan 0.000 0.435 219 A N 0.201 122.935 122.820 -0.143 0.000 1.897 219 A HA -0.061 4.245 4.320 -0.023 0.000 0.215 219 A C 2.401 179.884 177.584 -0.169 0.000 1.181 219 A CA 1.486 53.455 52.037 -0.112 0.000 0.620 219 A CB -1.068 17.910 19.000 -0.037 0.000 0.821 219 A HN 0.413 nan 8.150 nan 0.000 0.443 220 G N -0.074 108.623 108.800 -0.172 0.000 2.418 220 G HA2 -0.173 3.773 3.960 -0.023 0.000 0.217 220 G HA3 -0.173 3.773 3.960 -0.023 0.000 0.217 220 G C 1.468 175.883 174.900 -0.809 0.000 1.158 220 G CA 1.199 46.087 45.100 -0.354 0.000 0.771 220 G HN 0.406 nan 8.290 nan 0.000 0.545 221 I N 1.173 121.262 120.570 -0.802 0.000 2.226 221 I HA -0.098 4.058 4.170 -0.023 0.000 0.245 221 I C 2.847 178.711 176.117 -0.421 0.000 1.100 221 I CA 1.707 62.586 61.300 -0.701 0.000 1.374 221 I CB -0.448 37.231 38.000 -0.534 0.000 1.057 221 I HN 0.105 nan 8.210 nan 0.000 0.413 222 T N 0.635 114.999 114.554 -0.317 0.000 2.788 222 T HA -0.139 4.197 4.350 -0.023 0.000 0.268 222 T C 1.799 176.386 174.700 -0.189 0.000 1.044 222 T CA 1.276 63.252 62.100 -0.208 0.000 1.139 222 T CB -0.302 68.472 68.868 -0.157 0.000 0.867 222 T HN 0.147 nan 8.240 nan 0.000 0.454 223 L N 1.069 122.161 121.223 -0.218 0.000 2.046 223 L HA -0.031 4.295 4.340 -0.023 0.000 0.208 223 L C 2.554 179.315 176.870 -0.181 0.000 1.077 223 L CA 1.364 56.101 54.840 -0.173 0.000 0.747 223 L CB -0.961 40.997 42.059 -0.169 0.000 0.896 223 L HN 0.129 nan 8.230 nan 0.000 0.432 224 V N -0.761 118.994 119.914 -0.265 0.000 2.358 224 V HA -0.286 3.820 4.120 -0.023 0.000 0.246 224 V C 2.507 178.511 176.094 -0.150 0.000 1.047 224 V CA 1.540 63.713 62.300 -0.212 0.000 1.035 224 V CB -0.514 31.141 31.823 -0.280 0.000 0.658 224 V HN 0.349 nan 8.190 nan 0.000 0.452 225 L N -0.173 120.952 121.223 -0.163 0.000 2.079 225 L HA -0.191 4.135 4.340 -0.023 0.000 0.210 225 L C 2.614 179.434 176.870 -0.084 0.000 1.081 225 L CA 1.908 56.679 54.840 -0.115 0.000 0.752 225 L CB -0.954 41.032 42.059 -0.121 0.000 0.896 225 L HN 0.358 nan 8.230 nan 0.000 0.433 226 T N -0.572 113.929 114.554 -0.089 0.000 2.821 226 T HA -0.111 4.225 4.350 -0.023 0.000 0.267 226 T C 1.829 176.498 174.700 -0.052 0.000 1.046 226 T CA 1.288 63.350 62.100 -0.063 0.000 1.139 226 T CB -0.442 68.388 68.868 -0.064 0.000 0.871 226 T HN 0.568 nan 8.240 nan 0.000 0.454 227 G N 1.126 109.889 108.800 -0.062 0.000 2.402 227 G HA2 -0.094 3.852 3.960 -0.023 0.000 0.216 227 G HA3 -0.094 3.852 3.960 -0.023 0.000 0.216 227 G C 1.523 176.396 174.900 -0.045 0.000 1.162 227 G CA 0.319 45.388 45.100 -0.053 0.000 0.777 227 G HN 0.477 nan 8.290 nan 0.000 0.539 228 I N 1.594 122.137 120.570 -0.045 0.000 2.252 228 I HA -0.169 3.987 4.170 -0.023 0.000 0.245 228 I C 3.211 179.328 176.117 0.000 0.000 1.102 228 I CA 1.671 62.956 61.300 -0.024 0.000 1.385 228 I CB -0.444 37.541 38.000 -0.023 0.000 1.064 228 I HN 0.330 nan 8.210 nan 0.000 0.414 229 T N -0.706 113.845 114.554 -0.006 0.000 2.881 229 T HA -0.098 4.238 4.350 -0.023 0.000 0.270 229 T C 1.776 176.502 174.700 0.043 0.000 1.068 229 T CA 1.010 63.121 62.100 0.017 0.000 1.131 229 T CB -0.339 68.526 68.868 -0.004 0.000 0.871 229 T HN 0.341 nan 8.240 nan 0.000 0.479 230 A N 0.642 123.470 122.820 0.013 0.000 2.235 230 A HA 0.413 4.719 4.320 -0.023 0.000 0.208 230 A C 2.196 179.781 177.584 0.002 0.000 1.172 230 A CA 0.295 52.338 52.037 0.009 0.000 0.786 230 A CB -0.718 18.273 19.000 -0.015 0.000 0.804 230 A HN 0.590 nan 8.150 nan 0.000 0.479 231 L N -1.082 120.146 121.223 0.009 0.000 2.395 231 L HA -0.001 4.325 4.340 -0.023 0.000 0.218 231 L C 1.086 177.994 176.870 0.062 0.000 1.130 231 L CA 0.086 54.918 54.840 -0.013 0.000 0.826 231 L CB -0.364 41.679 42.059 -0.027 0.000 0.941 231 L HN 0.571 nan 8.230 nan 0.000 0.451 232 H N 1.156 120.243 119.070 0.028 0.000 2.646 232 H HA 0.294 4.836 4.556 -0.023 0.000 0.325 232 H C -0.403 174.944 175.328 0.031 0.000 1.075 232 H CA -0.341 55.735 56.048 0.046 0.000 1.421 232 H CB 0.479 30.266 29.762 0.042 0.000 1.461 232 H HN -0.148 nan 8.280 nan 0.000 0.525 233 R N 5.576 125.673 120.500 -0.673 0.000 2.562 233 R HA 0.316 4.642 4.340 -0.023 0.000 0.298 233 R C -2.000 173.993 176.300 -0.511 0.000 0.961 233 R CA -2.206 53.641 56.100 -0.420 0.000 0.881 233 R CB 0.593 30.775 30.300 -0.196 0.000 1.159 233 R HN 0.741 nan 8.270 nan 0.000 0.450 234 P HA 0.000 nan 4.420 nan 0.000 0.216 234 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 234 P CB 0.000 31.697 31.700 -0.005 0.000 0.726