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 1n3s_1_F DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHSFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY cVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N 0.835 116.542 115.700 0.011 0.000 3.657 2 S HA 0.614 5.084 4.470 -0.000 0.000 0.183 2 S C 0.181 174.788 174.600 0.013 0.000 0.995 2 S CA -0.256 57.950 58.200 0.009 0.000 1.333 2 S CB -0.082 63.119 63.200 0.001 0.000 1.197 2 S HN 0.397 nan 8.310 nan 0.000 0.856 3 L N 0.072 121.298 121.223 0.004 0.000 2.867 3 L HA 0.685 5.025 4.340 -0.000 0.000 0.235 3 L C -0.193 176.681 176.870 0.006 0.000 2.007 3 L CA -0.620 54.224 54.840 0.008 0.000 2.313 3 L CB 0.886 42.935 42.059 -0.016 0.000 2.475 3 L HN 0.504 nan 8.230 nan 0.000 0.585 4 S N -1.786 113.909 115.700 -0.008 0.000 2.595 4 S HA 0.351 4.821 4.470 -0.000 0.000 0.281 4 S C 0.120 174.697 174.600 -0.038 0.000 1.117 4 S CA -0.678 57.519 58.200 -0.005 0.000 0.873 4 S CB 2.007 65.229 63.200 0.036 0.000 1.108 4 S HN 0.446 nan 8.310 nan 0.000 0.477 5 K N 1.458 121.846 120.400 -0.022 0.000 2.002 5 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 5 K C 1.434 178.003 176.600 -0.052 0.000 1.048 5 K CA 1.870 58.138 56.287 -0.031 0.000 0.930 5 K CB -0.245 32.249 32.500 -0.010 0.000 0.714 5 K HN 0.578 nan 8.250 nan 0.000 0.438 6 E N 0.736 120.920 120.200 -0.026 0.000 2.204 6 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 6 E C 1.824 178.291 176.600 -0.221 0.000 0.989 6 E CA 1.052 57.437 56.400 -0.025 0.000 0.824 6 E CB -0.137 29.627 29.700 0.106 0.000 0.756 6 E HN 0.350 nan 8.360 nan 0.000 0.477 7 A N 0.974 123.594 122.820 -0.333 0.000 1.930 7 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 7 A C 2.328 179.620 177.584 -0.486 0.000 1.175 7 A CA 1.547 53.169 52.037 -0.690 0.000 0.627 7 A CB -0.623 18.193 19.000 -0.308 0.000 0.815 7 A HN 0.290 nan 8.150 nan 0.000 0.443 8 A N -0.190 122.460 122.820 -0.283 0.000 1.897 8 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 8 A C 2.120 179.610 177.584 -0.156 0.000 1.181 8 A CA 1.275 53.189 52.037 -0.204 0.000 0.620 8 A CB -0.539 18.388 19.000 -0.121 0.000 0.821 8 A HN 0.450 nan 8.150 nan 0.000 0.443 9 L N -0.585 120.559 121.223 -0.132 0.000 2.083 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 9 L C 2.481 179.304 176.870 -0.077 0.000 1.083 9 L CA 0.930 55.718 54.840 -0.086 0.000 0.752 9 L CB -0.594 41.433 42.059 -0.053 0.000 0.899 9 L HN 0.235 nan 8.230 nan 0.000 0.433 10 V N -0.707 119.150 119.914 -0.095 0.000 2.323 10 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 10 V C 2.483 178.597 176.094 0.034 0.000 1.041 10 V CA 1.948 64.253 62.300 0.010 0.000 1.025 10 V CB -0.639 31.214 31.823 0.050 0.000 0.656 10 V HN 0.485 nan 8.190 nan 0.000 0.451 11 H N 1.093 120.016 119.070 -0.246 0.000 2.265 11 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 11 H C 2.225 177.451 175.328 -0.170 0.000 1.084 11 H CA 2.537 58.365 56.048 -0.367 0.000 1.261 11 H CB -0.173 29.063 29.762 -0.877 0.000 1.360 11 H HN 0.486 nan 8.280 nan 0.000 0.487 12 E N -0.595 119.413 120.200 -0.320 0.000 2.204 12 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 12 E C 2.192 178.686 176.600 -0.177 0.000 0.989 12 E CA 0.774 56.997 56.400 -0.295 0.000 0.824 12 E CB -0.087 29.503 29.700 -0.183 0.000 0.756 12 E HN 0.617 nan 8.360 nan 0.000 0.477 13 A N 0.323 123.076 122.820 -0.110 0.000 2.016 13 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 13 A C 1.994 179.545 177.584 -0.055 0.000 1.162 13 A CA 0.651 52.651 52.037 -0.063 0.000 0.662 13 A CB -0.191 18.792 19.000 -0.027 0.000 0.812 13 A HN 0.145 nan 8.150 nan 0.000 0.450 14 L N -0.739 120.455 121.223 -0.049 0.000 2.162 14 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 14 L C 2.397 179.231 176.870 -0.059 0.000 1.086 14 L CA 0.602 55.428 54.840 -0.023 0.000 0.778 14 L CB -0.501 41.602 42.059 0.073 0.000 0.928 14 L HN 0.205 nan 8.230 nan 0.000 0.446 15 V N 0.553 120.381 119.914 -0.142 0.000 2.343 15 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 15 V C 2.767 178.803 176.094 -0.097 0.000 1.051 15 V CA 1.786 63.995 62.300 -0.150 0.000 1.036 15 V CB -0.858 30.799 31.823 -0.277 0.000 0.654 15 V HN 0.464 nan 8.190 nan 0.000 0.451 16 A N -0.321 122.441 122.820 -0.097 0.000 2.070 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 16 A C 2.256 179.811 177.584 -0.047 0.000 1.159 16 A CA 1.649 53.646 52.037 -0.067 0.000 0.656 16 A CB -0.356 18.605 19.000 -0.064 0.000 0.800 16 A HN 0.481 nan 8.150 nan 0.000 0.453 17 R N -2.007 118.466 120.500 -0.045 0.000 2.365 17 R HA 0.290 4.630 4.340 -0.000 0.000 0.223 17 R C 1.129 177.412 176.300 -0.027 0.000 0.899 17 R CA 0.784 56.864 56.100 -0.033 0.000 1.059 17 R CB 0.243 30.524 30.300 -0.033 0.000 1.086 17 R HN 0.655 nan 8.270 nan 0.000 0.522 18 G N 0.652 109.435 108.800 -0.028 0.000 2.160 18 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 18 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 18 G C 0.457 175.352 174.900 -0.009 0.000 1.022 18 G CA 0.307 45.396 45.100 -0.018 0.000 0.741 18 G HN 0.314 nan 8.290 nan 0.000 0.508 19 L N -1.139 120.079 121.223 -0.009 0.000 2.567 19 L HA 0.435 4.775 4.340 -0.000 0.000 0.225 19 L C 0.972 177.865 176.870 0.038 0.000 1.119 19 L CA 0.560 55.399 54.840 -0.003 0.000 0.871 19 L CB 0.413 42.452 42.059 -0.032 0.000 1.036 19 L HN 0.337 nan 8.230 nan 0.000 0.459 20 E N -0.584 119.650 120.200 0.056 0.000 2.522 20 E HA 0.169 4.519 4.350 -0.000 0.000 0.315 20 E C -1.213 175.437 176.600 0.083 0.000 0.917 20 E CA -0.203 56.267 56.400 0.118 0.000 0.796 20 E CB 1.687 31.537 29.700 0.250 0.000 1.323 20 E HN -0.130 nan 8.360 nan 0.000 0.397 21 T N 4.459 119.061 114.554 0.081 0.000 2.767 21 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 21 T C -1.706 173.060 174.700 0.110 0.000 0.963 21 T CA -0.992 61.143 62.100 0.058 0.000 1.019 21 T CB 0.707 69.595 68.868 0.033 0.000 0.923 21 T HN 0.515 nan 8.240 nan 0.000 0.468 22 P HA -0.251 nan 4.420 nan 0.000 0.299 22 P C -0.456 176.978 177.300 0.223 0.000 1.970 22 P CA 0.244 63.424 63.100 0.133 0.000 1.766 22 P CB 0.236 31.971 31.700 0.058 0.000 0.237 23 L N -1.049 120.265 121.223 0.152 0.000 2.453 23 L HA 0.270 4.610 4.340 -0.000 0.000 0.261 23 L C 1.568 178.466 176.870 0.047 0.000 1.179 23 L CA -0.494 54.394 54.840 0.081 0.000 0.813 23 L CB 0.047 42.138 42.059 0.053 0.000 1.110 23 L HN 0.248 nan 8.230 nan 0.000 0.466 24 R N 2.398 122.913 120.500 0.025 0.000 2.248 24 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 24 R C -2.201 174.111 176.300 0.019 0.000 1.067 24 R CA -1.249 54.867 56.100 0.027 0.000 0.924 24 R CB 0.233 30.552 30.300 0.031 0.000 1.013 24 R HN 0.338 nan 8.270 nan 0.000 0.454 25 P HA 0.254 nan 4.420 nan 0.000 0.203 25 P C -2.221 175.078 177.300 -0.002 0.000 1.806 25 P CA -1.378 61.723 63.100 0.003 0.000 1.318 25 P CB 1.461 33.158 31.700 -0.004 0.000 1.531 26 P HA 0.016 nan 4.420 nan 0.000 0.249 26 P C 0.569 177.859 177.300 -0.017 0.000 1.241 26 P CA -0.091 63.018 63.100 0.015 0.000 0.781 26 P CB 0.280 32.006 31.700 0.043 0.000 1.088 27 V N -2.385 117.486 119.914 -0.072 0.000 1.622 27 V HA -0.253 3.867 4.120 -0.000 0.000 0.058 27 V C 0.414 176.271 176.094 -0.395 0.000 1.153 27 V CA 2.028 64.200 62.300 -0.212 0.000 1.954 27 V CB -2.242 29.439 31.823 -0.237 0.000 1.657 27 V HN 0.507 nan 8.190 nan 0.000 0.864 28 H N -1.652 117.431 119.070 0.022 0.000 3.016 28 H HA 0.422 4.978 4.556 -0.000 0.000 0.362 28 H C 0.242 175.584 175.328 0.022 0.000 1.233 28 H CA -0.650 55.411 56.048 0.021 0.000 1.124 28 H CB 1.398 31.174 29.762 0.023 0.000 1.850 28 H HN 0.263 nan 8.280 nan 0.000 0.549 29 E N 1.379 121.685 120.200 0.176 0.000 2.301 29 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 29 E C 0.430 177.078 176.600 0.080 0.000 1.171 29 E CA -0.207 56.250 56.400 0.095 0.000 1.142 29 E CB 0.139 29.880 29.700 0.068 0.000 1.218 29 E HN 0.287 nan 8.360 nan 0.000 0.448 30 M N 1.968 121.633 119.600 0.108 0.000 2.226 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.377 30 M C 0.016 176.351 176.300 0.059 0.000 1.309 30 M CA 0.522 55.870 55.300 0.081 0.000 0.874 30 M CB 0.310 32.975 32.600 0.108 0.000 1.902 30 M HN -0.071 nan 8.290 nan 0.000 0.485 31 D N 3.708 124.134 120.400 0.042 0.000 2.424 31 D HA 0.014 4.654 4.640 -0.000 0.000 0.244 31 D C 0.767 177.096 176.300 0.048 0.000 1.134 31 D CA 0.186 54.208 54.000 0.038 0.000 0.881 31 D CB 0.764 41.580 40.800 0.026 0.000 1.191 31 D HN 0.703 nan 8.370 nan 0.000 0.445 32 N N 2.613 121.341 118.700 0.047 0.000 2.166 32 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 32 N C 1.003 176.546 175.510 0.054 0.000 1.019 32 N CA 1.422 54.504 53.050 0.052 0.000 0.856 32 N CB 0.148 38.663 38.487 0.046 0.000 0.993 32 N HN 0.511 nan 8.380 nan 0.000 0.426 33 E N -1.484 118.745 120.200 0.047 0.000 2.347 33 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 33 E C 1.302 177.931 176.600 0.049 0.000 1.008 33 E CA 1.090 57.519 56.400 0.048 0.000 0.852 33 E CB 0.092 29.814 29.700 0.037 0.000 0.783 33 E HN 0.406 nan 8.360 nan 0.000 0.505 34 T N 0.555 115.136 114.554 0.046 0.000 2.937 34 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 34 T C 1.712 176.450 174.700 0.063 0.000 1.051 34 T CA 0.483 62.609 62.100 0.045 0.000 1.141 34 T CB 0.018 68.908 68.868 0.036 0.000 0.879 34 T HN 0.108 nan 8.240 nan 0.000 0.459 35 R N 1.345 121.890 120.500 0.075 0.000 2.096 35 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 35 R C 2.427 178.792 176.300 0.109 0.000 1.127 35 R CA 0.969 57.127 56.100 0.097 0.000 0.968 35 R CB -0.158 30.202 30.300 0.100 0.000 0.861 35 R HN 0.370 nan 8.270 nan 0.000 0.440 36 K N 0.645 121.102 120.400 0.094 0.000 2.025 36 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 36 K C 2.377 179.036 176.600 0.099 0.000 1.049 36 K CA 1.797 58.142 56.287 0.097 0.000 0.933 36 K CB -0.099 32.456 32.500 0.092 0.000 0.714 36 K HN 0.185 nan 8.250 nan 0.000 0.438 37 S N 1.245 116.992 115.700 0.078 0.000 2.402 37 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 37 S C 2.048 176.670 174.600 0.037 0.000 1.021 37 S CA 0.786 59.017 58.200 0.052 0.000 0.974 37 S CB -0.462 62.754 63.200 0.027 0.000 0.800 37 S HN 0.162 nan 8.310 nan 0.000 0.484 38 L N 0.455 121.713 121.223 0.058 0.000 2.072 38 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 38 L C 2.547 179.498 176.870 0.135 0.000 1.079 38 L CA 1.001 55.876 54.840 0.059 0.000 0.752 38 L CB -0.455 41.669 42.059 0.108 0.000 0.906 38 L HN 0.285 nan 8.230 nan 0.000 0.436 39 I N -0.161 120.519 120.570 0.183 0.000 2.353 39 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 39 I C 2.750 178.962 176.117 0.158 0.000 1.119 39 I CA 0.956 62.395 61.300 0.232 0.000 1.417 39 I CB -0.356 37.781 38.000 0.228 0.000 1.078 39 I HN 0.170 nan 8.210 nan 0.000 0.421 40 A N 0.874 123.752 122.820 0.097 0.000 1.933 40 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 40 A C 2.420 180.025 177.584 0.035 0.000 1.175 40 A CA 1.805 53.881 52.037 0.064 0.000 0.628 40 A CB -1.318 17.728 19.000 0.077 0.000 0.814 40 A HN 0.449 nan 8.150 nan 0.000 0.444 41 G N -1.759 107.036 108.800 -0.007 0.000 2.408 41 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 41 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 41 G C 1.512 176.346 174.900 -0.110 0.000 1.150 41 G CA 1.005 46.052 45.100 -0.088 0.000 0.776 41 G HN 0.647 nan 8.290 nan 0.000 0.542 42 H N -0.582 118.513 119.070 0.041 0.000 2.436 42 H HA 0.147 4.703 4.556 -0.000 0.000 0.294 42 H C 2.510 177.862 175.328 0.039 0.000 1.048 42 H CA 0.756 56.830 56.048 0.042 0.000 1.353 42 H CB 0.104 29.901 29.762 0.057 0.000 1.414 42 H HN 0.191 nan 8.280 nan 0.000 0.536 43 M N 0.028 119.716 119.600 0.147 0.000 2.349 43 M HA -0.059 4.421 4.480 -0.000 0.000 0.266 43 M C 1.995 178.325 176.300 0.051 0.000 1.076 43 M CA 0.787 56.139 55.300 0.087 0.000 1.126 43 M CB -0.750 31.880 32.600 0.050 0.000 1.392 43 M HN 0.086 nan 8.290 nan 0.000 0.440 44 T N 0.489 115.066 114.554 0.038 0.000 2.821 44 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 44 T C 1.689 176.401 174.700 0.020 0.000 1.046 44 T CA 1.065 63.175 62.100 0.017 0.000 1.139 44 T CB 0.022 68.890 68.868 0.000 0.000 0.871 44 T HN 0.314 nan 8.240 nan 0.000 0.454 45 E N 0.868 121.088 120.200 0.033 0.000 2.107 45 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 45 E C 2.257 178.883 176.600 0.043 0.000 0.982 45 E CA 0.622 57.045 56.400 0.038 0.000 0.809 45 E CB -0.307 29.428 29.700 0.059 0.000 0.756 45 E HN 0.515 nan 8.360 nan 0.000 0.459 46 I N 0.712 121.314 120.570 0.054 0.000 2.252 46 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 46 I C 2.520 178.654 176.117 0.028 0.000 1.102 46 I CA 1.040 62.366 61.300 0.043 0.000 1.385 46 I CB -0.227 37.804 38.000 0.051 0.000 1.064 46 I HN 0.052 nan 8.210 nan 0.000 0.414 47 M N -0.446 119.169 119.600 0.025 0.000 2.296 47 M HA -0.198 4.282 4.480 -0.000 0.000 0.265 47 M C 2.185 178.493 176.300 0.012 0.000 1.064 47 M CA 1.570 56.879 55.300 0.015 0.000 1.109 47 M CB -0.266 32.341 32.600 0.011 0.000 1.396 47 M HN 0.245 nan 8.290 nan 0.000 0.430 48 Q N 0.166 119.974 119.800 0.014 0.000 2.245 48 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 48 Q C 1.741 177.748 176.000 0.011 0.000 0.955 48 Q CA 0.861 56.670 55.803 0.011 0.000 0.870 48 Q CB 0.077 28.821 28.738 0.010 0.000 0.945 48 Q HN 0.528 nan 8.270 nan 0.000 0.461 49 L N 0.125 121.357 121.223 0.015 0.000 2.599 49 L HA 0.001 4.341 4.340 -0.000 0.000 0.230 49 L C 1.320 178.198 176.870 0.012 0.000 1.141 49 L CA 0.349 55.197 54.840 0.014 0.000 0.877 49 L CB 0.231 42.300 42.059 0.018 0.000 1.009 49 L HN 0.191 nan 8.230 nan 0.000 0.447 50 L N -0.900 120.329 121.223 0.011 0.000 2.808 50 L HA 0.211 4.551 4.340 -0.000 0.000 0.246 50 L C 0.358 177.233 176.870 0.008 0.000 1.153 50 L CA -0.137 54.708 54.840 0.010 0.000 0.956 50 L CB 0.051 42.116 42.059 0.011 0.000 1.270 50 L HN 0.268 nan 8.230 nan 0.000 0.528 51 N N 1.337 120.041 118.700 0.007 0.000 2.754 51 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 51 N C -0.473 175.040 175.510 0.004 0.000 1.093 51 N CA 0.666 53.719 53.050 0.005 0.000 0.699 51 N CB -0.973 37.517 38.487 0.005 0.000 1.016 51 N HN 0.294 nan 8.380 nan 0.000 0.552 52 L N 0.724 121.950 121.223 0.004 0.000 2.275 52 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 52 L C 0.671 177.542 176.870 0.001 0.000 1.046 52 L CA -0.669 54.172 54.840 0.002 0.000 0.805 52 L CB 1.166 43.226 42.059 0.002 0.000 1.193 52 L HN -0.013 nan 8.230 nan 0.000 0.426 53 D N 3.142 123.542 120.400 -0.000 0.000 2.342 53 D HA 0.082 4.722 4.640 -0.000 0.000 0.260 53 D C 0.817 177.115 176.300 -0.002 0.000 1.278 53 D CA 0.131 54.130 54.000 -0.001 0.000 0.910 53 D CB 0.712 41.511 40.800 -0.002 0.000 1.079 53 D HN 0.413 nan 8.370 nan 0.000 0.496 54 L N 3.271 124.493 121.223 -0.002 0.000 2.599 54 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 54 L C 2.010 178.877 176.870 -0.005 0.000 1.141 54 L CA 0.189 55.028 54.840 -0.003 0.000 0.877 54 L CB -0.083 41.974 42.059 -0.003 0.000 1.009 54 L HN 0.502 nan 8.230 nan 0.000 0.447 55 A N -0.794 122.023 122.820 -0.005 0.000 2.169 55 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 55 A C 0.725 178.305 177.584 -0.006 0.000 1.153 55 A CA 0.060 52.094 52.037 -0.006 0.000 0.756 55 A CB -0.382 18.615 19.000 -0.005 0.000 0.813 55 A HN 0.366 nan 8.150 nan 0.000 0.471 56 D N 0.662 121.059 120.400 -0.005 0.000 2.390 56 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 56 D C 0.849 177.145 176.300 -0.006 0.000 1.144 56 D CA 0.160 54.157 54.000 -0.005 0.000 0.880 56 D CB 0.681 41.478 40.800 -0.005 0.000 1.182 56 D HN 0.366 nan 8.370 nan 0.000 0.451 57 D N 1.891 122.288 120.400 -0.006 0.000 2.403 57 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 57 D C 0.837 177.134 176.300 -0.005 0.000 0.995 57 D CA 0.325 54.321 54.000 -0.006 0.000 0.928 57 D CB 0.330 41.126 40.800 -0.007 0.000 0.887 57 D HN 0.202 nan 8.370 nan 0.000 0.529 58 S N -0.655 115.041 115.700 -0.006 0.000 2.599 58 S HA 0.203 4.673 4.470 -0.000 0.000 0.236 58 S C 1.768 176.364 174.600 -0.007 0.000 1.077 58 S CA -0.446 57.750 58.200 -0.007 0.000 0.906 58 S CB 0.171 63.366 63.200 -0.009 0.000 0.804 58 S HN 0.153 nan 8.310 nan 0.000 0.497 59 L N 1.246 122.465 121.223 -0.006 0.000 2.478 59 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 59 L C 2.197 179.066 176.870 -0.003 0.000 1.140 59 L CA 0.432 55.268 54.840 -0.006 0.000 0.842 59 L CB -0.243 41.813 42.059 -0.006 0.000 0.953 59 L HN 0.425 nan 8.230 nan 0.000 0.452 60 M N -0.523 119.076 119.600 -0.001 0.000 2.175 60 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 60 M C 1.773 178.079 176.300 0.011 0.000 1.063 60 M CA 1.597 56.897 55.300 0.000 0.000 1.119 60 M CB 0.182 32.779 32.600 -0.005 0.000 1.377 60 M HN 0.062 nan 8.290 nan 0.000 0.415 61 E N -0.698 119.513 120.200 0.018 0.000 2.489 61 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 61 E C 1.634 178.262 176.600 0.046 0.000 1.057 61 E CA 0.548 56.978 56.400 0.051 0.000 0.866 61 E CB 0.060 29.792 29.700 0.053 0.000 0.916 61 E HN 0.508 nan 8.360 nan 0.000 0.500 62 T N 1.066 115.626 114.554 0.010 0.000 2.746 62 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 62 T C -0.899 173.784 174.700 -0.027 0.000 1.039 62 T CA 0.935 63.023 62.100 -0.020 0.000 1.142 62 T CB -0.902 67.950 68.868 -0.026 0.000 0.866 62 T HN 0.162 nan 8.240 nan 0.000 0.444 63 P HA -0.066 nan 4.420 nan 0.000 0.219 63 P C 1.135 178.448 177.300 0.022 0.000 1.150 63 P CA 0.971 64.073 63.100 0.003 0.000 0.814 63 P CB -0.017 31.697 31.700 0.023 0.000 0.787 64 H N -0.044 118.997 119.070 -0.048 0.000 2.389 64 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 64 H C 1.899 177.188 175.328 -0.065 0.000 1.081 64 H CA 1.589 57.610 56.048 -0.045 0.000 1.345 64 H CB -0.160 29.581 29.762 -0.035 0.000 1.393 64 H HN -0.084 nan 8.280 nan 0.000 0.520 65 R N -0.465 119.901 120.500 -0.224 0.000 2.093 65 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 65 R C 2.386 178.521 176.300 -0.275 0.000 1.101 65 R CA 1.307 57.236 56.100 -0.285 0.000 0.979 65 R CB 0.020 30.212 30.300 -0.179 0.000 0.877 65 R HN 0.369 nan 8.270 nan 0.000 0.441 66 I N 0.400 120.813 120.570 -0.262 0.000 2.439 66 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 66 I C 2.465 178.302 176.117 -0.468 0.000 1.139 66 I CA 0.900 61.952 61.300 -0.414 0.000 1.438 66 I CB -0.283 37.491 38.000 -0.376 0.000 1.085 66 I HN 0.167 nan 8.210 nan 0.000 0.427 67 A N 0.535 123.210 122.820 -0.241 0.000 1.873 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 67 A C 2.389 179.916 177.584 -0.095 0.000 1.186 67 A CA 1.289 53.267 52.037 -0.099 0.000 0.616 67 A CB -0.375 18.624 19.000 -0.002 0.000 0.823 67 A HN 0.171 nan 8.150 nan 0.000 0.442 68 K N -0.824 119.464 120.400 -0.186 0.000 2.211 68 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 68 K C 1.965 178.477 176.600 -0.147 0.000 1.050 68 K CA 1.313 57.496 56.287 -0.173 0.000 0.945 68 K CB -0.217 32.108 32.500 -0.292 0.000 0.732 68 K HN 0.611 nan 8.250 nan 0.000 0.451 69 M N -0.575 118.903 119.600 -0.203 0.000 2.160 69 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 69 M C 1.530 177.730 176.300 -0.166 0.000 1.073 69 M CA 1.388 56.559 55.300 -0.215 0.000 1.142 69 M CB -0.043 32.379 32.600 -0.297 0.000 1.358 69 M HN 0.011 nan 8.290 nan 0.000 0.422 70 Y N -0.162 119.985 120.300 -0.254 0.000 2.242 70 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 70 Y C 2.375 178.231 175.900 -0.073 0.000 1.137 70 Y CA 1.011 58.950 58.100 -0.268 0.000 1.181 70 Y CB -1.024 37.418 38.460 -0.030 0.000 0.989 70 Y HN 0.098 nan 8.280 nan 0.000 0.527 71 V N -0.722 119.270 119.914 0.130 0.000 2.575 71 V HA -0.082 4.038 4.120 -0.000 0.000 0.242 71 V C 1.339 177.463 176.094 0.050 0.000 1.045 71 V CA 1.712 64.075 62.300 0.105 0.000 1.065 71 V CB -0.141 31.740 31.823 0.097 0.000 0.717 71 V HN 0.211 nan 8.190 nan 0.000 0.467 72 D N -0.815 119.587 120.400 0.004 0.000 2.423 72 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 72 D C 1.623 177.901 176.300 -0.036 0.000 1.068 72 D CA 0.349 54.342 54.000 -0.011 0.000 0.860 72 D CB 0.983 41.772 40.800 -0.019 0.000 0.992 72 D HN 0.513 nan 8.370 nan 0.000 0.504 73 E N 0.669 120.826 120.200 -0.072 0.000 2.184 73 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 73 E C 2.146 178.671 176.600 -0.124 0.000 0.978 73 E CA -0.106 56.235 56.400 -0.098 0.000 0.998 73 E CB 0.219 29.849 29.700 -0.118 0.000 1.240 73 E HN 0.096 nan 8.360 nan 0.000 0.492 74 I N -1.127 119.310 120.570 -0.222 0.000 2.830 74 I HA 0.004 4.174 4.170 -0.000 0.000 0.263 74 I C 0.534 176.556 176.117 -0.159 0.000 1.230 74 I CA 0.977 62.111 61.300 -0.277 0.000 1.480 74 I CB 0.155 37.897 38.000 -0.430 0.000 1.095 74 I HN -0.048 nan 8.210 nan 0.000 0.455 75 F N 1.599 121.484 119.950 -0.110 0.000 2.855 75 F HA 0.306 4.833 4.527 -0.000 0.000 0.317 75 F C 2.150 177.859 175.800 -0.152 0.000 1.169 75 F CA -0.911 56.994 58.000 -0.159 0.000 1.299 75 F CB -0.578 38.322 39.000 -0.168 0.000 0.962 75 F HN 0.141 nan 8.300 nan 0.000 0.506 76 S N -0.880 114.823 115.700 0.006 0.000 2.447 76 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 76 S C 2.197 176.706 174.600 -0.152 0.000 1.006 76 S CA 1.162 59.337 58.200 -0.042 0.000 0.957 76 S CB -0.653 62.523 63.200 -0.039 0.000 0.773 76 S HN 0.373 nan 8.310 nan 0.000 0.507 77 G N 0.871 109.465 108.800 -0.343 0.000 2.776 77 G HA2 0.200 4.160 3.960 -0.000 0.000 0.209 77 G HA3 0.200 4.160 3.960 -0.000 0.000 0.209 77 G C 1.138 175.561 174.900 -0.794 0.000 1.145 77 G CA 0.094 44.632 45.100 -0.936 0.000 0.791 77 G HN 0.534 nan 8.290 nan 0.000 0.530 78 L N -0.364 120.670 121.223 -0.315 0.000 2.418 78 L HA 0.167 4.507 4.340 -0.000 0.000 0.218 78 L C 0.428 177.280 176.870 -0.029 0.000 1.125 78 L CA 0.111 54.859 54.840 -0.153 0.000 0.835 78 L CB 0.246 42.255 42.059 -0.084 0.000 0.953 78 L HN 0.045 nan 8.230 nan 0.000 0.454 79 D N -1.464 118.930 120.400 -0.010 0.000 2.349 79 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 79 D C 0.288 176.718 176.300 0.216 0.000 1.071 79 D CA -0.461 53.603 54.000 0.107 0.000 0.832 79 D CB 0.905 41.755 40.800 0.083 0.000 1.086 79 D HN -0.036 nan 8.370 nan 0.000 0.504 80 Y N 2.223 122.627 120.300 0.173 0.000 2.688 80 Y HA 0.068 4.618 4.550 -0.000 0.000 0.311 80 Y C 1.996 177.945 175.900 0.081 0.000 1.185 80 Y CA 0.616 58.806 58.100 0.149 0.000 1.336 80 Y CB 0.172 38.591 38.460 -0.069 0.000 1.015 80 Y HN 0.593 nan 8.280 nan 0.000 0.522 81 A N -0.571 122.367 122.820 0.197 0.000 2.132 81 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 81 A C 1.769 179.422 177.584 0.116 0.000 1.154 81 A CA 0.700 52.813 52.037 0.126 0.000 0.753 81 A CB -0.110 18.944 19.000 0.090 0.000 0.826 81 A HN 0.305 nan 8.150 nan 0.000 0.469 82 N N -0.919 117.877 118.700 0.160 0.000 2.336 82 N HA 0.084 4.824 4.740 -0.000 0.000 0.189 82 N C -0.313 175.250 175.510 0.088 0.000 1.113 82 N CA -0.081 53.055 53.050 0.143 0.000 0.858 82 N CB -0.091 38.500 38.487 0.174 0.000 0.970 82 N HN 0.464 nan 8.380 nan 0.000 0.471 83 F N 4.297 124.101 119.950 -0.243 0.000 2.578 83 F HA 0.119 4.646 4.527 -0.000 0.000 0.376 83 F C -1.524 174.081 175.800 -0.324 0.000 1.085 83 F CA -1.804 55.788 58.000 -0.679 0.000 1.260 83 F CB 0.399 38.974 39.000 -0.707 0.000 1.095 83 F HN -0.001 nan 8.300 nan 0.000 0.573 84 P HA -0.035 nan 4.420 nan 0.000 0.267 84 P C -1.363 175.807 177.300 -0.217 0.000 1.200 84 P CA -0.084 62.759 63.100 -0.429 0.000 0.772 84 P CB 0.411 31.799 31.700 -0.519 0.000 0.855 85 K N 3.143 123.486 120.400 -0.094 0.000 2.167 85 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 85 K C 0.352 176.939 176.600 -0.023 0.000 1.103 85 K CA -0.432 55.845 56.287 -0.017 0.000 0.963 85 K CB -0.126 32.367 32.500 -0.011 0.000 1.243 85 K HN 0.352 nan 8.250 nan 0.000 0.407 86 I N 3.331 123.909 120.570 0.012 0.000 2.598 86 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 86 I C 1.007 177.134 176.117 0.016 0.000 1.140 86 I CA 0.393 61.701 61.300 0.013 0.000 1.420 86 I CB 0.035 38.079 38.000 0.072 0.000 1.387 86 I HN 0.522 nan 8.210 nan 0.000 0.553 87 T N 5.827 120.384 114.554 0.005 0.000 2.809 87 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 87 T C -0.569 174.141 174.700 0.016 0.000 0.992 87 T CA -0.798 61.309 62.100 0.011 0.000 0.957 87 T CB 1.126 69.998 68.868 0.008 0.000 0.942 87 T HN 0.338 nan 8.240 nan 0.000 0.439 88 L N 4.178 125.413 121.223 0.021 0.000 2.313 88 L HA 0.601 4.940 4.340 -0.000 0.000 0.283 88 L C -0.297 176.592 176.870 0.030 0.000 1.013 88 L CA -1.182 53.673 54.840 0.026 0.000 0.816 88 L CB 1.677 43.750 42.059 0.024 0.000 1.236 88 L HN 0.608 nan 8.230 nan 0.000 0.419 89 I N 2.155 122.749 120.570 0.040 0.000 2.359 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 89 I C 0.453 176.594 176.117 0.042 0.000 0.987 89 I CA -0.587 60.736 61.300 0.038 0.000 1.225 89 I CB 1.418 39.442 38.000 0.040 0.000 1.366 89 I HN 0.591 nan 8.210 nan 0.000 0.466 90 E N 4.177 124.397 120.200 0.033 0.000 2.480 90 E HA -0.107 4.243 4.350 -0.000 0.000 0.258 90 E C -0.012 176.609 176.600 0.035 0.000 0.984 90 E CA 0.021 56.440 56.400 0.032 0.000 0.930 90 E CB 0.340 30.054 29.700 0.024 0.000 0.936 90 E HN 0.327 nan 8.360 nan 0.000 0.466 91 N N 3.905 122.629 118.700 0.040 0.000 2.819 91 N HA -0.040 4.700 4.740 -0.000 0.000 0.284 91 N C 0.331 175.857 175.510 0.028 0.000 1.196 91 N CA 0.317 53.391 53.050 0.039 0.000 1.114 91 N CB 0.198 38.714 38.487 0.048 0.000 1.437 91 N HN 0.333 nan 8.380 nan 0.000 0.518 92 K N 0.764 121.178 120.400 0.023 0.000 2.366 92 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 92 K C 0.167 176.775 176.600 0.015 0.000 1.044 92 K CA 0.643 56.941 56.287 0.018 0.000 0.973 92 K CB 0.208 32.717 32.500 0.016 0.000 0.767 92 K HN 0.377 nan 8.250 nan 0.000 0.475 93 M N 1.052 120.660 119.600 0.015 0.000 3.136 93 M HA 0.129 4.609 4.480 -0.000 0.000 0.240 93 M C -0.778 175.528 176.300 0.010 0.000 1.138 93 M CA -0.064 55.243 55.300 0.011 0.000 0.866 93 M CB 0.297 32.902 32.600 0.008 0.000 1.340 93 M HN -0.157 nan 8.290 nan 0.000 0.539 94 K N 0.115 120.522 120.400 0.012 0.000 3.829 94 K HA -0.145 4.175 4.320 -0.000 0.000 0.272 94 K C -0.744 175.860 176.600 0.007 0.000 0.783 94 K CA 0.137 56.431 56.287 0.012 0.000 0.588 94 K CB -1.479 31.026 32.500 0.009 0.000 1.798 94 K HN 0.333 nan 8.250 nan 0.000 0.435 95 V N 0.714 120.632 119.914 0.007 0.000 2.470 95 V HA -0.015 4.105 4.120 -0.000 0.000 0.276 95 V C 0.971 177.061 176.094 -0.008 0.000 1.040 95 V CA -0.042 62.257 62.300 -0.003 0.000 1.008 95 V CB 1.363 33.182 31.823 -0.007 0.000 0.990 95 V HN 0.244 nan 8.190 nan 0.000 0.477 96 D N 2.838 123.230 120.400 -0.014 0.000 2.434 96 D HA 0.078 4.718 4.640 -0.000 0.000 0.232 96 D C 0.859 177.139 176.300 -0.034 0.000 1.166 96 D CA -0.148 53.839 54.000 -0.020 0.000 0.830 96 D CB 0.335 41.124 40.800 -0.019 0.000 0.960 96 D HN 0.849 nan 8.370 nan 0.000 0.497 97 E N -0.270 119.906 120.200 -0.040 0.000 2.292 97 E HA 0.291 4.641 4.350 -0.000 0.000 0.258 97 E C -0.263 176.291 176.600 -0.077 0.000 1.115 97 E CA -0.928 55.443 56.400 -0.048 0.000 0.929 97 E CB 1.206 30.880 29.700 -0.042 0.000 1.161 97 E HN 0.165 nan 8.360 nan 0.000 0.453 98 M N 0.790 120.354 119.600 -0.061 0.000 2.364 98 M HA 0.504 4.984 4.480 -0.000 0.000 0.334 98 M C -1.804 174.441 176.300 -0.092 0.000 1.107 98 M CA -0.868 54.393 55.300 -0.066 0.000 0.988 98 M CB 2.082 34.704 32.600 0.037 0.000 1.673 98 M HN 0.250 nan 8.290 nan 0.000 0.441 99 V N 2.972 122.760 119.914 -0.210 0.000 2.459 99 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 99 V C -0.394 175.689 176.094 -0.018 0.000 1.029 99 V CA -0.375 61.819 62.300 -0.177 0.000 0.874 99 V CB 1.860 33.445 31.823 -0.396 0.000 0.985 99 V HN 1.009 nan 8.190 nan 0.000 0.438 100 T N 3.964 118.560 114.554 0.070 0.000 2.881 100 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 100 T C -0.584 174.193 174.700 0.128 0.000 0.990 100 T CA -0.404 61.782 62.100 0.144 0.000 0.976 100 T CB 1.674 70.652 68.868 0.184 0.000 0.970 100 T HN 0.315 nan 8.240 nan 0.000 0.438 101 V N 5.195 125.197 119.914 0.146 0.000 2.313 101 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 101 V C 0.414 176.577 176.094 0.115 0.000 1.017 101 V CA -0.924 61.444 62.300 0.114 0.000 0.823 101 V CB 0.618 32.507 31.823 0.110 0.000 1.010 101 V HN 0.822 nan 8.190 nan 0.000 0.443 102 R N 2.459 123.018 120.500 0.098 0.000 2.691 102 R HA 0.617 4.957 4.340 -0.000 0.000 0.259 102 R C -0.407 175.932 176.300 0.065 0.000 1.048 102 R CA -0.731 55.426 56.100 0.096 0.000 1.086 102 R CB 0.606 30.981 30.300 0.126 0.000 1.166 102 R HN 0.484 nan 8.270 nan 0.000 0.526 103 D N 0.226 120.661 120.400 0.058 0.000 2.708 103 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 103 D C -0.453 175.863 176.300 0.028 0.000 1.146 103 D CA 1.012 55.032 54.000 0.034 0.000 0.662 103 D CB -1.062 39.746 40.800 0.014 0.000 1.059 103 D HN 0.502 nan 8.370 nan 0.000 0.428 104 I N 0.800 121.394 120.570 0.040 0.000 2.533 104 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 104 I C 1.261 177.395 176.117 0.028 0.000 1.109 104 I CA 0.281 61.602 61.300 0.035 0.000 1.412 104 I CB 0.617 38.645 38.000 0.047 0.000 1.396 104 I HN -0.202 nan 8.210 nan 0.000 0.543 105 T N 8.046 122.611 114.554 0.018 0.000 2.829 105 T HA 0.202 4.552 4.350 -0.000 0.000 0.293 105 T C -0.221 174.490 174.700 0.019 0.000 0.970 105 T CA 0.129 62.237 62.100 0.014 0.000 1.168 105 T CB 0.027 68.897 68.868 0.005 0.000 0.911 105 T HN 0.313 nan 8.240 nan 0.000 0.535 106 L N 5.264 126.501 121.223 0.022 0.000 2.342 106 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 106 L C 0.038 176.918 176.870 0.017 0.000 0.997 106 L CA -0.524 54.330 54.840 0.025 0.000 0.838 106 L CB 1.332 43.412 42.059 0.035 0.000 1.224 106 L HN 0.688 nan 8.230 nan 0.000 0.416 107 T N 0.631 115.189 114.554 0.006 0.000 2.788 107 T HA 0.631 4.981 4.350 -0.000 0.000 0.296 107 T C -0.320 174.376 174.700 -0.007 0.000 1.009 107 T CA -0.521 61.577 62.100 -0.003 0.000 0.949 107 T CB 1.616 70.474 68.868 -0.016 0.000 0.946 107 T HN 0.486 nan 8.240 nan 0.000 0.453 108 S N 2.065 117.761 115.700 -0.007 0.000 2.900 108 S HA 0.878 5.348 4.470 -0.000 0.000 0.320 108 S C -1.088 173.511 174.600 -0.002 0.000 1.130 108 S CA -0.617 57.580 58.200 -0.005 0.000 0.863 108 S CB 1.698 64.891 63.200 -0.011 0.000 1.295 108 S HN 0.877 nan 8.310 nan 0.000 0.596 109 T N 0.975 115.537 114.554 0.015 0.000 3.071 109 T HA 0.296 4.646 4.350 -0.000 0.000 0.311 109 T C -0.762 173.963 174.700 0.042 0.000 1.042 109 T CA -0.433 61.690 62.100 0.038 0.000 1.028 109 T CB 0.858 69.784 68.868 0.097 0.000 1.068 109 T HN 0.787 nan 8.240 nan 0.000 0.451 110 c N 4.466 123.120 118.600 0.089 0.000 2.662 110 c HA 0.084 4.654 4.570 -0.000 0.000 0.402 110 c C 2.011 176.250 174.090 0.247 0.000 1.397 110 c CA 0.050 56.498 56.329 0.198 0.000 1.575 110 c CB -1.522 41.167 42.510 0.298 0.000 2.406 110 c HN 1.094 nan 8.230 nan 0.000 0.609 111 E N 3.706 124.036 120.200 0.217 0.000 2.338 111 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 111 E C 1.800 178.581 176.600 0.301 0.000 1.007 111 E CA 1.422 57.972 56.400 0.249 0.000 0.849 111 E CB -0.377 29.398 29.700 0.125 0.000 0.774 111 E HN 0.977 nan 8.360 nan 0.000 0.506 112 H N -0.018 119.158 119.070 0.176 0.000 2.502 112 H HA 0.172 4.728 4.556 -0.000 0.000 0.283 112 H C 0.577 175.975 175.328 0.117 0.000 1.015 112 H CA 1.348 57.467 56.048 0.119 0.000 1.298 112 H CB 0.563 30.386 29.762 0.101 0.000 1.411 112 H HN 0.167 nan 8.280 nan 0.000 0.556 113 S N -0.528 115.073 115.700 -0.166 0.000 2.904 113 S HA 0.146 4.616 4.470 -0.000 0.000 0.260 113 S C -0.631 174.073 174.600 0.173 0.000 1.000 113 S CA -0.308 57.775 58.200 -0.195 0.000 1.274 113 S CB 0.270 63.208 63.200 -0.436 0.000 1.196 113 S HN 0.305 nan 8.310 nan 0.000 0.678 114 F N 1.052 121.013 119.950 0.017 0.000 3.093 114 F HA -0.175 4.352 4.527 -0.000 0.000 0.287 114 F C -0.019 175.853 175.800 0.121 0.000 0.882 114 F CA 0.039 58.108 58.000 0.115 0.000 1.063 114 F CB -2.173 36.915 39.000 0.147 0.000 1.097 114 F HN 0.060 nan 8.300 nan 0.000 0.604 115 V N -0.472 119.583 119.914 0.236 0.000 2.630 115 V HA 0.391 4.511 4.120 -0.000 0.000 0.305 115 V C 0.940 177.117 176.094 0.138 0.000 1.046 115 V CA -0.995 61.408 62.300 0.171 0.000 0.934 115 V CB 1.995 33.925 31.823 0.178 0.000 1.003 115 V HN 0.188 nan 8.190 nan 0.000 0.451 116 T N 5.288 119.906 114.554 0.108 0.000 2.923 116 T HA 0.178 4.528 4.350 -0.000 0.000 0.304 116 T C -0.141 174.657 174.700 0.164 0.000 1.044 116 T CA 0.927 63.084 62.100 0.094 0.000 1.141 116 T CB -0.281 68.588 68.868 0.000 0.000 1.023 116 T HN 0.376 nan 8.240 nan 0.000 0.533 117 I N 3.058 123.659 120.570 0.051 0.000 2.410 117 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 117 I C -0.373 175.763 176.117 0.032 0.000 1.009 117 I CA -0.765 60.504 61.300 -0.052 0.000 1.111 117 I CB 1.835 39.679 38.000 -0.261 0.000 1.262 117 I HN 0.511 nan 8.210 nan 0.000 0.443 118 D N 5.108 125.569 120.400 0.103 0.000 2.280 118 D HA 0.658 5.298 4.640 -0.000 0.000 0.236 118 D C -0.141 176.194 176.300 0.059 0.000 1.082 118 D CA 0.037 54.101 54.000 0.106 0.000 0.834 118 D CB 1.454 42.378 40.800 0.207 0.000 1.100 118 D HN 0.663 nan 8.370 nan 0.000 0.486 119 G N 2.015 110.840 108.800 0.042 0.000 2.725 119 G HA2 0.627 4.587 3.960 -0.000 0.000 0.288 119 G HA3 0.627 4.587 3.960 -0.000 0.000 0.288 119 G C -1.293 173.629 174.900 0.037 0.000 1.399 119 G CA -0.774 44.350 45.100 0.039 0.000 0.859 119 G HN 0.305 nan 8.290 nan 0.000 0.479 120 K N -0.651 119.771 120.400 0.038 0.000 2.482 120 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 120 K C -0.493 176.133 176.600 0.043 0.000 0.936 120 K CA -0.244 56.064 56.287 0.036 0.000 0.791 120 K CB 2.086 34.604 32.500 0.030 0.000 1.213 120 K HN 0.841 nan 8.250 nan 0.000 0.428 121 A N 1.649 124.499 122.820 0.050 0.000 2.337 121 A HA 0.814 5.134 4.320 -0.000 0.000 0.331 121 A C -0.904 176.727 177.584 0.078 0.000 1.137 121 A CA -0.536 51.541 52.037 0.066 0.000 0.807 121 A CB 1.253 20.296 19.000 0.072 0.000 1.250 121 A HN 0.551 nan 8.150 nan 0.000 0.468 122 T N 1.170 115.789 114.554 0.109 0.000 2.881 122 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 122 T C -1.042 173.805 174.700 0.246 0.000 0.990 122 T CA -0.273 61.919 62.100 0.153 0.000 0.976 122 T CB 1.222 70.143 68.868 0.088 0.000 0.970 122 T HN 0.489 nan 8.240 nan 0.000 0.438 123 V N 2.641 122.678 119.914 0.205 0.000 2.487 123 V HA 0.869 4.989 4.120 -0.000 0.000 0.298 123 V C -0.252 175.931 176.094 0.148 0.000 1.028 123 V CA -0.703 61.675 62.300 0.131 0.000 0.860 123 V CB 1.575 33.450 31.823 0.088 0.000 0.991 123 V HN 1.082 nan 8.190 nan 0.000 0.427 124 A N 5.089 127.876 122.820 -0.056 0.000 2.386 124 A HA 1.010 5.330 4.320 -0.000 0.000 0.311 124 A C -1.345 176.198 177.584 -0.069 0.000 1.068 124 A CA -0.546 51.462 52.037 -0.049 0.000 0.743 124 A CB 1.703 20.652 19.000 -0.084 0.000 1.258 124 A HN 1.371 nan 8.150 nan 0.000 0.429 125 Y N -0.647 119.680 120.300 0.044 0.000 2.609 125 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 125 Y C -1.683 174.354 175.900 0.227 0.000 1.129 125 Y CA -1.557 56.639 58.100 0.160 0.000 1.040 125 Y CB 1.009 39.505 38.460 0.060 0.000 1.310 125 Y HN 0.491 nan 8.280 nan 0.000 0.460 126 I N 3.785 124.496 120.570 0.234 0.000 2.382 126 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 126 I C -2.567 173.628 176.117 0.131 0.000 1.007 126 I CA -2.209 59.113 61.300 0.037 0.000 1.142 126 I CB 1.768 39.781 38.000 0.023 0.000 1.289 126 I HN 0.391 nan 8.210 nan 0.000 0.453 127 P HA 0.034 nan 4.420 nan 0.000 0.265 127 P C -0.011 177.363 177.300 0.124 0.000 1.193 127 P CA 0.038 63.255 63.100 0.195 0.000 0.765 127 P CB 1.162 32.925 31.700 0.105 0.000 0.823 128 K N 2.487 122.968 120.400 0.135 0.000 2.786 128 K HA 0.068 4.388 4.320 -0.000 0.000 0.224 128 K C 0.405 177.044 176.600 0.065 0.000 1.089 128 K CA 0.479 56.815 56.287 0.081 0.000 1.162 128 K CB 0.006 32.551 32.500 0.074 0.000 1.585 128 K HN 0.283 nan 8.250 nan 0.000 0.466 129 D N 0.695 121.132 120.400 0.061 0.000 2.398 129 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 129 D C -0.434 175.899 176.300 0.055 0.000 1.094 129 D CA 0.173 54.202 54.000 0.048 0.000 0.839 129 D CB 0.962 41.783 40.800 0.034 0.000 0.963 129 D HN 0.250 nan 8.370 nan 0.000 0.506 130 S N -0.531 115.216 115.700 0.078 0.000 2.536 130 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 130 S C -0.807 173.877 174.600 0.140 0.000 1.134 130 S CA -0.795 57.454 58.200 0.082 0.000 0.897 130 S CB 2.496 65.728 63.200 0.053 0.000 1.094 130 S HN -0.183 nan 8.310 nan 0.000 0.473 131 V N 3.458 123.454 119.914 0.137 0.000 2.357 131 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 131 V C 0.148 176.328 176.094 0.144 0.000 1.018 131 V CA -0.723 61.705 62.300 0.212 0.000 0.841 131 V CB 1.207 33.124 31.823 0.156 0.000 0.991 131 V HN 0.969 nan 8.190 nan 0.000 0.437 132 I N 3.501 124.147 120.570 0.127 0.000 2.720 132 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 132 I C 1.140 177.301 176.117 0.074 0.000 1.090 132 I CA 0.159 61.477 61.300 0.030 0.000 1.384 132 I CB 1.041 38.978 38.000 -0.105 0.000 1.420 132 I HN 0.725 nan 8.210 nan 0.000 0.575 133 G N 6.040 114.862 108.800 0.036 0.000 2.398 133 G HA2 0.201 4.161 3.960 -0.000 0.000 0.246 133 G HA3 0.201 4.161 3.960 -0.000 0.000 0.246 133 G C 0.739 175.663 174.900 0.040 0.000 1.289 133 G CA -0.449 44.673 45.100 0.037 0.000 0.869 133 G HN 0.803 nan 8.290 nan 0.000 0.543 134 L N 2.247 123.503 121.223 0.054 0.000 2.013 134 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 134 L C 3.206 180.096 176.870 0.033 0.000 1.073 134 L CA 1.989 56.864 54.840 0.059 0.000 0.753 134 L CB -0.390 41.703 42.059 0.057 0.000 0.890 134 L HN 0.715 nan 8.230 nan 0.000 0.432 135 S N -0.862 114.845 115.700 0.012 0.000 2.423 135 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 135 S C 1.860 176.444 174.600 -0.026 0.000 1.014 135 S CA 0.515 58.712 58.200 -0.005 0.000 0.965 135 S CB -0.216 62.977 63.200 -0.013 0.000 0.785 135 S HN 0.286 nan 8.310 nan 0.000 0.495 136 K N 1.381 121.760 120.400 -0.035 0.000 2.360 136 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 136 K C 1.837 178.395 176.600 -0.070 0.000 1.046 136 K CA 0.677 56.919 56.287 -0.074 0.000 0.945 136 K CB -0.645 31.812 32.500 -0.072 0.000 0.750 136 K HN 0.526 nan 8.250 nan 0.000 0.464 137 I N 1.358 121.913 120.570 -0.025 0.000 2.333 137 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 137 I C 1.857 177.978 176.117 0.008 0.000 1.106 137 I CA 0.868 62.166 61.300 -0.003 0.000 1.411 137 I CB -0.264 37.757 38.000 0.034 0.000 1.082 137 I HN 0.223 nan 8.210 nan 0.000 0.420 138 N N 0.961 119.664 118.700 0.005 0.000 2.166 138 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 138 N C 1.897 177.399 175.510 -0.013 0.000 1.019 138 N CA 1.023 54.077 53.050 0.007 0.000 0.856 138 N CB -0.142 38.347 38.487 0.003 0.000 0.993 138 N HN 0.399 nan 8.380 nan 0.000 0.426 139 R N 0.724 121.193 120.500 -0.052 0.000 2.115 139 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 139 R C 2.213 178.435 176.300 -0.130 0.000 1.100 139 R CA 0.631 56.671 56.100 -0.099 0.000 0.980 139 R CB -0.133 30.077 30.300 -0.151 0.000 0.875 139 R HN 0.238 nan 8.270 nan 0.000 0.445 140 I N 0.118 120.615 120.570 -0.123 0.000 2.286 140 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 140 I C 2.239 178.452 176.117 0.160 0.000 1.104 140 I CA 0.917 62.174 61.300 -0.072 0.000 1.397 140 I CB -0.172 37.842 38.000 0.024 0.000 1.072 140 I HN -0.060 nan 8.210 nan 0.000 0.417 141 V N 0.499 120.493 119.914 0.134 0.000 2.252 141 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 141 V C 2.490 178.664 176.094 0.133 0.000 1.056 141 V CA 1.801 64.198 62.300 0.161 0.000 1.022 141 V CB -0.673 31.207 31.823 0.094 0.000 0.641 141 V HN 0.464 nan 8.190 nan 0.000 0.445 142 Q N -1.337 118.499 119.800 0.060 0.000 2.224 142 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 142 Q C 2.041 178.032 176.000 -0.016 0.000 0.970 142 Q CA 1.545 57.360 55.803 0.019 0.000 0.865 142 Q CB -0.408 28.328 28.738 -0.004 0.000 0.922 142 Q HN 0.710 nan 8.270 nan 0.000 0.445 143 F N 0.600 120.433 119.950 -0.195 0.000 2.051 143 F HA -0.230 4.297 4.527 -0.000 0.000 0.296 143 F C 1.727 177.337 175.800 -0.317 0.000 1.122 143 F CA 1.371 59.159 58.000 -0.354 0.000 1.201 143 F CB -0.469 38.150 39.000 -0.636 0.000 0.978 143 F HN -0.068 nan 8.300 nan 0.000 0.472 144 F N 0.580 120.484 119.950 -0.077 0.000 2.293 144 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 144 F C 2.494 178.213 175.800 -0.135 0.000 1.086 144 F CA 0.927 58.843 58.000 -0.140 0.000 1.375 144 F CB -1.423 37.618 39.000 0.068 0.000 1.045 144 F HN 0.112 nan 8.300 nan 0.000 0.516 145 A N -0.984 121.873 122.820 0.061 0.000 1.968 145 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 145 A C 1.421 178.992 177.584 -0.022 0.000 1.169 145 A CA 0.664 52.718 52.037 0.029 0.000 0.638 145 A CB -0.397 18.623 19.000 0.034 0.000 0.812 145 A HN 0.127 nan 8.150 nan 0.000 0.446 146 Q N 0.981 120.729 119.800 -0.085 0.000 3.184 146 Q HA 0.358 4.698 4.340 -0.000 0.000 0.288 146 Q C -0.499 175.471 176.000 -0.051 0.000 1.412 146 Q CA 0.513 56.278 55.803 -0.064 0.000 0.991 146 Q CB -0.419 28.253 28.738 -0.109 0.000 1.688 146 Q HN 0.544 nan 8.270 nan 0.000 0.554 147 R N 0.332 120.838 120.500 0.010 0.000 2.712 147 R HA 0.372 4.712 4.340 -0.000 0.000 0.272 147 R C -2.875 173.305 176.300 -0.200 0.000 1.032 147 R CA -1.928 54.103 56.100 -0.115 0.000 0.874 147 R CB 1.712 31.920 30.300 -0.153 0.000 1.256 147 R HN 0.007 nan 8.270 nan 0.000 0.468 148 P HA 0.108 nan 4.420 nan 0.000 0.279 148 P C -0.954 176.251 177.300 -0.158 0.000 1.318 148 P CA -0.063 62.759 63.100 -0.464 0.000 0.819 148 P CB 0.827 32.134 31.700 -0.654 0.000 0.927 149 Q N 1.544 121.314 119.800 -0.050 0.000 2.240 149 Q HA 0.598 4.938 4.340 -0.000 0.000 0.260 149 Q C -0.676 175.365 176.000 0.068 0.000 1.018 149 Q CA -0.906 54.904 55.803 0.010 0.000 0.898 149 Q CB 2.293 31.042 28.738 0.019 0.000 1.301 149 Q HN 0.083 nan 8.270 nan 0.000 0.469 150 V N 1.659 121.615 119.914 0.071 0.000 2.525 150 V HA 0.124 4.244 4.120 -0.000 0.000 0.299 150 V C 1.107 177.253 176.094 0.088 0.000 1.034 150 V CA -0.402 61.955 62.300 0.095 0.000 0.863 150 V CB 1.601 33.459 31.823 0.058 0.000 0.999 150 V HN 0.782 nan 8.190 nan 0.000 0.423 151 Q N 2.262 122.145 119.800 0.138 0.000 2.112 151 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 151 Q C 1.575 177.613 176.000 0.064 0.000 0.987 151 Q CA 2.489 58.365 55.803 0.121 0.000 0.858 151 Q CB 0.301 29.159 28.738 0.199 0.000 0.905 151 Q HN 0.876 nan 8.270 nan 0.000 0.420 152 E N -0.298 119.928 120.200 0.044 0.000 2.077 152 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 152 E C 1.874 178.478 176.600 0.006 0.000 0.989 152 E CA 0.964 57.375 56.400 0.019 0.000 0.800 152 E CB -0.108 29.597 29.700 0.009 0.000 0.746 152 E HN 0.185 nan 8.360 nan 0.000 0.452 153 R N 0.356 120.860 120.500 0.007 0.000 2.090 153 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 153 R C 2.215 178.495 176.300 -0.033 0.000 1.110 153 R CA 0.749 56.842 56.100 -0.012 0.000 0.973 153 R CB -0.269 30.031 30.300 -0.000 0.000 0.869 153 R HN 0.212 nan 8.270 nan 0.000 0.440 154 L N 1.127 122.345 121.223 -0.007 0.000 2.012 154 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 154 L C 1.916 178.766 176.870 -0.035 0.000 1.073 154 L CA 2.171 57.006 54.840 -0.008 0.000 0.748 154 L CB -0.871 41.213 42.059 0.041 0.000 0.891 154 L HN 0.135 nan 8.230 nan 0.000 0.431 155 T N -0.889 113.659 114.554 -0.010 0.000 2.720 155 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 155 T C 1.862 176.532 174.700 -0.049 0.000 1.037 155 T CA 1.456 63.550 62.100 -0.010 0.000 1.144 155 T CB -0.245 68.630 68.868 0.012 0.000 0.864 155 T HN 0.362 nan 8.240 nan 0.000 0.444 156 Q N 1.054 120.816 119.800 -0.062 0.000 2.079 156 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 156 Q C 2.525 178.439 176.000 -0.143 0.000 0.974 156 Q CA 1.381 57.136 55.803 -0.080 0.000 0.840 156 Q CB -0.366 28.336 28.738 -0.060 0.000 0.898 156 Q HN 0.663 nan 8.270 nan 0.000 0.430 157 Q N -0.017 119.645 119.800 -0.230 0.000 2.096 157 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 157 Q C 2.173 177.847 176.000 -0.543 0.000 0.982 157 Q CA 1.301 56.818 55.803 -0.476 0.000 0.850 157 Q CB -0.200 28.092 28.738 -0.742 0.000 0.901 157 Q HN 0.378 nan 8.270 nan 0.000 0.422 158 I N 0.117 120.485 120.570 -0.337 0.000 2.315 158 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 158 I C 2.233 178.318 176.117 -0.052 0.000 1.117 158 I CA 0.489 61.730 61.300 -0.098 0.000 1.404 158 I CB -0.180 37.837 38.000 0.029 0.000 1.071 158 I HN 0.187 nan 8.210 nan 0.000 0.419 159 L N 0.872 122.047 121.223 -0.080 0.000 1.976 159 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 159 L C 2.379 179.219 176.870 -0.051 0.000 1.071 159 L CA 1.933 56.732 54.840 -0.068 0.000 0.746 159 L CB -0.408 41.608 42.059 -0.072 0.000 0.890 159 L HN 0.056 nan 8.230 nan 0.000 0.432 160 I N 0.227 120.761 120.570 -0.060 0.000 2.286 160 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 160 I C 2.700 178.817 176.117 0.001 0.000 1.115 160 I CA 1.469 62.747 61.300 -0.036 0.000 1.392 160 I CB -1.988 35.983 38.000 -0.048 0.000 1.065 160 I HN 0.407 nan 8.210 nan 0.000 0.418 161 A N 0.898 123.730 122.820 0.021 0.000 1.902 161 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 161 A C 2.418 180.075 177.584 0.122 0.000 1.181 161 A CA 1.316 53.444 52.037 0.152 0.000 0.623 161 A CB -0.752 18.455 19.000 0.345 0.000 0.818 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 L N -1.093 120.163 121.223 0.055 0.000 2.109 162 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 162 L C 2.849 179.695 176.870 -0.041 0.000 1.086 162 L CA 1.199 56.030 54.840 -0.015 0.000 0.760 162 L CB -0.454 41.566 42.059 -0.066 0.000 0.910 162 L HN 0.452 nan 8.230 nan 0.000 0.437 163 Q N -0.755 119.032 119.800 -0.021 0.000 2.124 163 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 163 Q C 2.134 178.134 176.000 -0.000 0.000 0.977 163 Q CA 1.983 57.780 55.803 -0.010 0.000 0.850 163 Q CB -0.153 28.583 28.738 -0.004 0.000 0.901 163 Q HN 0.492 nan 8.270 nan 0.000 0.429 164 T N 1.222 115.781 114.554 0.009 0.000 2.737 164 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 164 T C 1.867 176.575 174.700 0.014 0.000 1.038 164 T CA 0.854 62.962 62.100 0.013 0.000 1.144 164 T CB -0.160 68.721 68.868 0.022 0.000 0.866 164 T HN 0.170 nan 8.240 nan 0.000 0.434 165 L N 0.269 121.506 121.223 0.023 0.000 2.141 165 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 165 L C 2.284 179.149 176.870 -0.008 0.000 1.094 165 L CA 0.953 55.805 54.840 0.019 0.000 0.763 165 L CB -0.478 41.607 42.059 0.043 0.000 0.908 165 L HN 0.220 nan 8.230 nan 0.000 0.437 166 L N -0.626 120.576 121.223 -0.035 0.000 2.375 166 L HA 0.135 4.474 4.340 -0.000 0.000 0.215 166 L C 1.536 178.411 176.870 0.009 0.000 1.108 166 L CA 0.616 55.433 54.840 -0.039 0.000 0.830 166 L CB -0.370 41.620 42.059 -0.116 0.000 0.959 166 L HN 0.452 nan 8.230 nan 0.000 0.457 167 G N 0.666 109.472 108.800 0.010 0.000 2.160 167 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 167 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 167 G C 0.161 175.079 174.900 0.030 0.000 1.008 167 G CA 0.475 45.586 45.100 0.019 0.000 0.724 167 G HN 0.347 nan 8.290 nan 0.000 0.514 168 T N -1.076 113.501 114.554 0.039 0.000 2.906 168 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 168 T C 0.717 175.450 174.700 0.055 0.000 1.061 168 T CA -0.603 61.532 62.100 0.058 0.000 1.000 168 T CB 1.714 70.643 68.868 0.102 0.000 1.103 168 T HN 0.030 nan 8.240 nan 0.000 0.486 169 N N 0.821 119.556 118.700 0.058 0.000 2.325 169 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 169 N C -0.160 175.413 175.510 0.104 0.000 1.088 169 N CA 0.015 53.099 53.050 0.057 0.000 0.879 169 N CB 0.154 38.664 38.487 0.039 0.000 0.983 169 N HN 0.425 nan 8.380 nan 0.000 0.471 170 N N 1.763 120.549 118.700 0.143 0.000 3.027 170 N HA 0.087 4.827 4.740 -0.000 0.000 0.309 170 N C -0.716 175.041 175.510 0.413 0.000 1.222 170 N CA 0.283 53.492 53.050 0.265 0.000 1.187 170 N CB 0.288 38.871 38.487 0.159 0.000 1.458 170 N HN -0.041 nan 8.380 nan 0.000 0.535 171 V N -0.236 119.820 119.914 0.237 0.000 2.841 171 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 171 V C -0.379 175.469 176.094 -0.410 0.000 1.090 171 V CA -1.174 61.102 62.300 -0.041 0.000 0.930 171 V CB 2.059 33.859 31.823 -0.038 0.000 1.014 171 V HN 0.346 nan 8.190 nan 0.000 0.425 172 A N 3.220 125.503 122.820 -0.894 0.000 2.393 172 A HA 0.926 5.245 4.320 -0.000 0.000 0.306 172 A C -1.348 175.775 177.584 -0.769 0.000 1.050 172 A CA -0.572 50.779 52.037 -1.144 0.000 0.724 172 A CB 1.967 19.537 19.000 -2.382 0.000 1.248 172 A HN 0.740 nan 8.150 nan 0.000 0.424 173 V N 1.259 120.953 119.914 -0.366 0.000 2.588 173 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 173 V C -0.062 176.114 176.094 0.136 0.000 1.042 173 V CA -0.425 61.843 62.300 -0.054 0.000 0.877 173 V CB 1.907 33.705 31.823 -0.042 0.000 0.996 173 V HN 0.949 nan 8.190 nan 0.000 0.425 174 S N 5.147 121.003 115.700 0.260 0.000 2.614 174 S HA 0.759 5.229 4.470 -0.000 0.000 0.288 174 S C -1.108 173.557 174.600 0.108 0.000 1.137 174 S CA -0.450 57.869 58.200 0.197 0.000 0.992 174 S CB 0.927 64.243 63.200 0.195 0.000 1.026 174 S HN 0.562 nan 8.310 nan 0.000 0.486 175 I N 3.596 124.211 120.570 0.075 0.000 2.389 175 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 175 I C -0.959 175.188 176.117 0.050 0.000 0.999 175 I CA -0.647 60.690 61.300 0.061 0.000 1.129 175 I CB 1.860 39.899 38.000 0.064 0.000 1.288 175 I HN 0.537 nan 8.210 nan 0.000 0.444 176 D N 6.015 126.439 120.400 0.040 0.000 2.349 176 D HA 0.698 5.338 4.640 -0.000 0.000 0.232 176 D C -0.832 175.496 176.300 0.046 0.000 1.071 176 D CA -0.025 53.995 54.000 0.033 0.000 0.832 176 D CB 1.362 42.171 40.800 0.015 0.000 1.086 176 D HN 0.636 nan 8.370 nan 0.000 0.504 177 A N 2.701 125.560 122.820 0.065 0.000 2.515 177 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 177 A C -1.413 176.229 177.584 0.097 0.000 1.094 177 A CA -0.684 51.400 52.037 0.078 0.000 0.718 177 A CB 1.815 20.870 19.000 0.091 0.000 1.307 177 A HN 0.353 nan 8.150 nan 0.000 0.408 178 V N 2.657 122.602 119.914 0.051 0.000 2.409 178 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 178 V C -0.541 175.538 176.094 -0.025 0.000 1.020 178 V CA -0.430 61.859 62.300 -0.018 0.000 0.848 178 V CB 1.266 32.993 31.823 -0.160 0.000 0.990 178 V HN 0.889 nan 8.190 nan 0.000 0.430 179 H N 5.032 124.030 119.070 -0.121 0.000 2.604 179 H HA 0.189 4.745 4.556 -0.000 0.000 0.306 179 H C -0.230 175.030 175.328 -0.114 0.000 1.075 179 H CA -0.086 55.941 56.048 -0.036 0.000 1.357 179 H CB 1.374 31.147 29.762 0.019 0.000 1.426 179 H HN 0.665 nan 8.280 nan 0.000 0.470 180 Y N 1.123 121.499 120.300 0.127 0.000 2.616 180 Y HA -0.148 4.402 4.550 -0.000 0.000 0.296 180 Y C 2.483 178.458 175.900 0.126 0.000 1.154 180 Y CA 0.420 58.581 58.100 0.102 0.000 1.325 180 Y CB -0.045 38.453 38.460 0.063 0.000 1.007 180 Y HN 0.669 nan 8.280 nan 0.000 0.542 181 c N -3.520 115.241 118.600 0.269 0.000 2.500 181 c HA 0.115 4.685 4.570 -0.000 0.000 0.273 181 c C 1.967 176.178 174.090 0.201 0.000 1.428 181 c CA -0.029 56.462 56.329 0.271 0.000 1.766 181 c CB -1.312 41.443 42.510 0.407 0.000 1.817 181 c HN 0.266 nan 8.230 nan 0.000 0.543 182 V N 0.639 120.633 119.914 0.134 0.000 2.908 182 V HA 0.048 4.168 4.120 -0.000 0.000 0.240 182 V C 2.702 178.805 176.094 0.015 0.000 1.117 182 V CA 1.428 63.758 62.300 0.050 0.000 1.133 182 V CB -0.433 31.390 31.823 -0.001 0.000 0.857 182 V HN 0.489 nan 8.190 nan 0.000 0.478 183 K N 1.168 121.550 120.400 -0.031 0.000 2.044 183 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 183 K C 1.733 178.361 176.600 0.047 0.000 1.049 183 K CA 1.444 57.695 56.287 -0.060 0.000 0.945 183 K CB -0.140 32.194 32.500 -0.277 0.000 0.724 183 K HN 0.385 nan 8.250 nan 0.000 0.440 184 A N 0.949 123.852 122.820 0.140 0.000 2.345 184 A HA 0.180 4.500 4.320 -0.000 0.000 0.225 184 A C 0.446 178.104 177.584 0.124 0.000 1.243 184 A CA -0.302 51.840 52.037 0.176 0.000 0.875 184 A CB 0.045 19.224 19.000 0.297 0.000 0.929 184 A HN 0.245 nan 8.150 nan 0.000 0.502 185 R N -3.066 117.496 120.500 0.104 0.000 2.733 185 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 185 R C 0.866 177.212 176.300 0.075 0.000 1.029 185 R CA 0.168 56.321 56.100 0.089 0.000 0.888 185 R CB 0.305 30.669 30.300 0.107 0.000 1.251 185 R HN 0.796 nan 8.270 nan 0.000 0.464 186 G N 2.025 110.865 108.800 0.066 0.000 2.686 186 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.329 186 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.329 186 G C 0.642 175.565 174.900 0.038 0.000 1.187 186 G CA 0.871 46.004 45.100 0.056 0.000 0.965 186 G HN 0.563 nan 8.290 nan 0.000 0.549 187 I N 2.668 123.256 120.570 0.030 0.000 2.928 187 I HA 0.196 4.366 4.170 -0.000 0.000 0.266 187 I C 1.494 177.621 176.117 0.016 0.000 1.234 187 I CA 1.193 62.503 61.300 0.016 0.000 1.483 187 I CB -0.440 37.562 38.000 0.003 0.000 1.097 187 I HN 0.500 nan 8.210 nan 0.000 0.455 188 R N 1.490 122.005 120.500 0.025 0.000 3.205 188 R HA -0.209 4.131 4.340 -0.000 0.000 0.249 188 R C -0.419 175.888 176.300 0.011 0.000 0.937 188 R CA 0.678 56.794 56.100 0.026 0.000 0.641 188 R CB -2.268 28.050 30.300 0.031 0.000 1.114 188 R HN 0.383 nan 8.270 nan 0.000 0.451 189 D N 0.131 120.530 120.400 -0.002 0.000 2.441 189 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 189 D C 1.026 177.312 176.300 -0.025 0.000 1.156 189 D CA 0.363 54.355 54.000 -0.014 0.000 0.896 189 D CB 0.949 41.736 40.800 -0.022 0.000 1.028 189 D HN 0.398 nan 8.370 nan 0.000 0.509 190 A N 2.612 125.425 122.820 -0.013 0.000 2.066 190 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 190 A C 1.884 179.454 177.584 -0.022 0.000 1.157 190 A CA 1.660 53.689 52.037 -0.013 0.000 0.670 190 A CB -0.149 18.856 19.000 0.009 0.000 0.804 190 A HN 0.575 nan 8.150 nan 0.000 0.453 191 T N -2.715 111.826 114.554 -0.022 0.000 3.015 191 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 191 T C 1.145 175.827 174.700 -0.028 0.000 1.057 191 T CA 0.624 62.712 62.100 -0.021 0.000 1.066 191 T CB -0.624 68.235 68.868 -0.015 0.000 0.959 191 T HN 0.543 nan 8.240 nan 0.000 0.488 192 S N 1.273 116.952 115.700 -0.035 0.000 2.593 192 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 192 S C -0.167 174.408 174.600 -0.041 0.000 1.334 192 S CA -0.310 57.867 58.200 -0.037 0.000 1.015 192 S CB 0.903 64.079 63.200 -0.039 0.000 0.912 192 S HN 1.019 nan 8.310 nan 0.000 0.541 193 A N 1.690 124.492 122.820 -0.030 0.000 2.574 193 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 193 A C -0.467 177.110 177.584 -0.013 0.000 1.062 193 A CA -0.859 51.169 52.037 -0.016 0.000 0.686 193 A CB 1.451 20.446 19.000 -0.008 0.000 1.285 193 A HN 0.816 nan 8.150 nan 0.000 0.403 194 T N 2.039 116.597 114.554 0.006 0.000 2.797 194 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 194 T C -0.377 174.335 174.700 0.020 0.000 0.991 194 T CA -0.129 61.970 62.100 -0.002 0.000 0.979 194 T CB 1.281 70.129 68.868 -0.033 0.000 0.943 194 T HN 0.613 nan 8.240 nan 0.000 0.444 195 T N 3.014 117.572 114.554 0.007 0.000 2.770 195 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 195 T C 0.048 174.759 174.700 0.019 0.000 0.988 195 T CA -0.870 61.237 62.100 0.013 0.000 0.957 195 T CB 0.922 69.787 68.868 -0.005 0.000 0.930 195 T HN 0.690 nan 8.240 nan 0.000 0.443 196 T N -0.190 114.385 114.554 0.035 0.000 2.833 196 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 196 T C -0.102 174.630 174.700 0.054 0.000 1.015 196 T CA -0.845 61.277 62.100 0.037 0.000 0.963 196 T CB 1.264 70.155 68.868 0.037 0.000 0.955 196 T HN 0.525 nan 8.240 nan 0.000 0.449 197 T N 1.399 115.991 114.554 0.062 0.000 2.797 197 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 197 T C -0.555 174.188 174.700 0.073 0.000 0.991 197 T CA -0.528 61.633 62.100 0.102 0.000 0.979 197 T CB 1.090 70.054 68.868 0.160 0.000 0.943 197 T HN 0.530 nan 8.240 nan 0.000 0.444 198 S N 4.609 120.337 115.700 0.047 0.000 2.566 198 S HA 0.542 5.012 4.470 -0.000 0.000 0.324 198 S C -0.526 174.040 174.600 -0.057 0.000 1.081 198 S CA -0.700 57.499 58.200 -0.002 0.000 1.105 198 S CB 0.330 63.516 63.200 -0.022 0.000 0.981 198 S HN 0.673 nan 8.310 nan 0.000 0.464 199 L N 3.026 124.237 121.223 -0.020 0.000 2.307 199 L HA 0.794 5.134 4.340 -0.000 0.000 0.284 199 L C 0.665 177.544 176.870 0.015 0.000 1.023 199 L CA -0.567 54.256 54.840 -0.027 0.000 0.810 199 L CB 1.555 43.661 42.059 0.078 0.000 1.231 199 L HN 0.690 nan 8.230 nan 0.000 0.423 200 G N 0.582 109.401 108.800 0.030 0.000 2.533 200 G HA2 0.608 4.568 3.960 -0.000 0.000 0.304 200 G HA3 0.608 4.568 3.960 -0.000 0.000 0.304 200 G C 0.118 175.108 174.900 0.151 0.000 1.263 200 G CA -0.030 45.109 45.100 0.066 0.000 0.964 200 G HN 0.897 nan 8.290 nan 0.000 0.479 201 G N -0.099 108.757 108.800 0.093 0.000 2.622 201 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.307 201 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.307 201 G C 1.369 176.292 174.900 0.039 0.000 1.226 201 G CA 0.693 45.836 45.100 0.071 0.000 0.997 201 G HN 1.153 nan 8.290 nan 0.000 0.551 202 L N 0.012 121.214 121.223 -0.035 0.000 2.265 202 L HA 0.080 4.420 4.340 -0.000 0.000 0.215 202 L C 2.743 179.493 176.870 -0.201 0.000 1.117 202 L CA 1.266 56.007 54.840 -0.165 0.000 0.782 202 L CB -0.345 41.541 42.059 -0.288 0.000 0.914 202 L HN 0.413 nan 8.230 nan 0.000 0.441 203 F N -0.480 119.452 119.950 -0.031 0.000 2.558 203 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 203 F C 2.361 178.158 175.800 -0.005 0.000 1.119 203 F CA 0.974 58.957 58.000 -0.028 0.000 1.451 203 F CB -0.143 38.793 39.000 -0.107 0.000 1.091 203 F HN -0.012 nan 8.300 nan 0.000 0.563 204 K N 0.023 120.510 120.400 0.145 0.000 2.323 204 K HA -0.027 4.293 4.320 -0.000 0.000 0.232 204 K C 2.438 179.063 176.600 0.042 0.000 1.068 204 K CA 0.944 57.286 56.287 0.092 0.000 0.892 204 K CB -0.395 32.150 32.500 0.074 0.000 1.207 204 K HN 0.096 nan 8.250 nan 0.000 0.456 205 S N 0.682 116.395 115.700 0.021 0.000 2.365 205 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 205 S C 1.314 175.900 174.600 -0.025 0.000 1.037 205 S CA 1.254 59.453 58.200 -0.002 0.000 1.060 205 S CB -0.735 62.462 63.200 -0.006 0.000 0.974 205 S HN 0.241 nan 8.310 nan 0.000 0.427 206 S N 0.825 116.495 115.700 -0.049 0.000 2.549 206 S HA 0.243 4.713 4.470 -0.000 0.000 0.279 206 S C 0.850 175.386 174.600 -0.106 0.000 1.321 206 S CA -0.397 57.757 58.200 -0.077 0.000 1.054 206 S CB 1.187 64.330 63.200 -0.096 0.000 0.899 206 S HN 0.538 nan 8.310 nan 0.000 0.497 207 Q N 4.230 123.953 119.800 -0.129 0.000 2.124 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 207 Q C 1.731 177.521 176.000 -0.350 0.000 0.977 207 Q CA 2.229 57.894 55.803 -0.230 0.000 0.850 207 Q CB -0.363 28.267 28.738 -0.180 0.000 0.901 207 Q HN 0.848 nan 8.270 nan 0.000 0.429 208 N N -1.166 117.407 118.700 -0.212 0.000 2.022 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.194 208 N C 1.311 176.742 175.510 -0.132 0.000 1.057 208 N CA 2.615 55.567 53.050 -0.162 0.000 0.849 208 N CB -0.667 37.754 38.487 -0.109 0.000 1.044 208 N HN 0.250 nan 8.380 nan 0.000 0.424 209 T N -0.174 114.283 114.554 -0.161 0.000 2.977 209 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 209 T C 1.791 176.469 174.700 -0.038 0.000 1.105 209 T CA 0.785 62.757 62.100 -0.212 0.000 1.116 209 T CB -0.248 68.315 68.868 -0.507 0.000 0.878 209 T HN 0.299 nan 8.240 nan 0.000 0.509 210 R N 0.661 121.169 120.500 0.013 0.000 2.062 210 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 210 R C 1.942 178.464 176.300 0.370 0.000 1.128 210 R CA 1.317 57.544 56.100 0.211 0.000 0.960 210 R CB -0.190 30.175 30.300 0.109 0.000 0.855 210 R HN 0.594 nan 8.270 nan 0.000 0.432 211 H N -0.926 118.225 119.070 0.135 0.000 2.551 211 H HA 0.058 4.614 4.556 -0.000 0.000 0.266 211 H C 1.359 176.762 175.328 0.125 0.000 0.977 211 H CA 0.153 56.268 56.048 0.111 0.000 1.163 211 H CB 0.453 30.254 29.762 0.064 0.000 1.381 211 H HN 0.393 nan 8.280 nan 0.000 0.581 212 E N 0.414 120.775 120.200 0.269 0.000 2.112 212 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 212 E C 1.281 178.076 176.600 0.324 0.000 0.979 212 E CA 0.529 57.069 56.400 0.234 0.000 0.814 212 E CB 0.168 29.970 29.700 0.170 0.000 0.762 212 E HN 0.346 nan 8.360 nan 0.000 0.460 213 F N 1.019 121.125 119.950 0.261 0.000 2.148 213 F HA 0.015 4.542 4.527 -0.000 0.000 0.285 213 F C 1.850 177.718 175.800 0.115 0.000 1.092 213 F CA 0.814 58.946 58.000 0.220 0.000 1.218 213 F CB -0.369 38.787 39.000 0.260 0.000 1.059 213 F HN -0.153 nan 8.300 nan 0.000 0.490 214 L N 0.856 122.133 121.223 0.090 0.000 2.270 214 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 214 L C 2.666 179.447 176.870 -0.147 0.000 1.107 214 L CA 1.563 56.339 54.840 -0.106 0.000 0.772 214 L CB -0.758 41.358 42.059 0.095 0.000 0.902 214 L HN 0.267 nan 8.230 nan 0.000 0.439 215 R N 0.774 121.234 120.500 -0.067 0.000 2.066 215 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 215 R C 1.926 178.149 176.300 -0.129 0.000 1.122 215 R CA 1.154 57.214 56.100 -0.066 0.000 0.974 215 R CB -0.138 30.171 30.300 0.015 0.000 0.871 215 R HN 0.263 nan 8.270 nan 0.000 0.435 216 A N 1.515 124.272 122.820 -0.106 0.000 2.291 216 A HA 0.239 4.559 4.320 -0.000 0.000 0.220 216 A C 0.118 177.493 177.584 -0.348 0.000 1.262 216 A CA -0.139 51.849 52.037 -0.081 0.000 0.867 216 A CB 0.032 19.103 19.000 0.118 0.000 0.888 216 A HN 0.107 nan 8.150 nan 0.000 0.487 217 V N 0.360 119.984 119.914 -0.483 0.000 2.532 217 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 217 V C 0.630 176.452 176.094 -0.453 0.000 1.041 217 V CA -0.892 61.096 62.300 -0.520 0.000 0.926 217 V CB 1.155 32.588 31.823 -0.649 0.000 0.992 217 V HN 0.617 nan 8.190 nan 0.000 0.457 218 R N 3.270 123.568 120.500 -0.337 0.000 2.388 218 R HA -0.116 4.224 4.340 -0.000 0.000 0.344 218 R C -1.306 174.843 176.300 -0.252 0.000 1.043 218 R CA 0.165 56.138 56.100 -0.211 0.000 0.776 218 R CB -1.106 29.104 30.300 -0.151 0.000 2.324 218 R HN 0.933 nan 8.270 nan 0.000 0.479 219 H N 2.071 121.139 119.070 -0.003 0.000 2.679 219 H HA 0.411 4.967 4.556 -0.000 0.000 0.367 219 H C -0.417 174.950 175.328 0.066 0.000 1.162 219 H CA -0.427 55.636 56.048 0.025 0.000 1.181 219 H CB 1.685 31.449 29.762 0.004 0.000 1.693 219 H HN 0.384 nan 8.280 nan 0.000 0.538 220 H N 3.106 122.259 119.070 0.137 0.000 2.646 220 H HA 0.166 4.722 4.556 -0.000 0.000 0.328 220 H C -0.329 175.027 175.328 0.046 0.000 0.998 220 H CA -0.359 55.730 56.048 0.068 0.000 1.225 220 H CB 0.348 30.137 29.762 0.045 0.000 1.457 220 H HN 0.764 nan 8.280 nan 0.000 0.505 221 N N 0.000 118.590 118.700 -0.183 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 52.987 53.050 -0.105 0.000 0.885 221 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667