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 1y3a_1_A DATA FIRST_RESID 34 DATA SEQUENCE VKLLLLGAGE SGKSTIVKQM KIIHEAGYSE EECKQYKAVV YSNTIQSIIA DATA SEQUENCE IIRAMGRLKI DFGDSARADD ARQLFVLAXX XXXXXMTAEL AGVIKRLWKD DATA SEQUENCE SGVQACFNRS REYQLNDSAA YYLNDLDRIA QPNYIPTQQD VLRTRVKTTG DATA SEQUENCE IVETHFTFKD LHFKMFDVGG QRSERKKWIH CFEGVTAIIF CVALSDYDLV DATA SEQUENCE XXXXXXMNRM HESMKLFDSI CNNKWFTDTS IILFLNKKDL FEEKIKKSPL DATA SEQUENCE TICYPEYAGS NTYEEAAAYI QCQFEDLNKR KDTKEIYTHF TCATDTKNVQ DATA SEQUENCE FVFDAVTDVI IK 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 176.057 176.094 -0.062 0.000 1.182 34 V CA 0.000 62.147 62.300 -0.256 0.000 1.235 34 V CB 0.000 31.427 31.823 -0.660 0.000 1.184 35 K N 4.162 124.593 120.400 0.052 0.000 2.281 35 K HA 0.708 5.128 4.320 0.165 0.000 0.272 35 K C -1.408 175.312 176.600 0.201 0.000 1.048 35 K CA -0.587 55.809 56.287 0.182 0.000 0.898 35 K CB 1.110 33.741 32.500 0.217 0.000 1.128 35 K HN 0.506 nan 8.250 nan 0.000 0.460 36 L N 5.213 126.578 121.223 0.237 0.000 2.322 36 L HA 0.402 4.841 4.340 0.165 0.000 0.281 36 L C -1.246 175.769 176.870 0.241 0.000 1.014 36 L CA -0.746 54.234 54.840 0.233 0.000 0.815 36 L CB 1.439 43.674 42.059 0.294 0.000 1.247 36 L HN 0.560 nan 8.230 nan 0.000 0.421 37 L N 4.683 126.014 121.223 0.179 0.000 2.295 37 L HA 0.491 4.930 4.340 0.165 0.000 0.285 37 L C -0.866 176.067 176.870 0.105 0.000 1.035 37 L CA -0.275 54.656 54.840 0.152 0.000 0.806 37 L CB 1.539 43.651 42.059 0.089 0.000 1.214 37 L HN 0.407 nan 8.230 nan 0.000 0.426 38 L N 5.567 126.853 121.223 0.104 0.000 2.294 38 L HA 0.598 5.037 4.340 0.165 0.000 0.283 38 L C -0.876 176.039 176.870 0.075 0.000 1.015 38 L CA 0.149 55.021 54.840 0.054 0.000 0.831 38 L CB 0.726 42.809 42.059 0.040 0.000 1.217 38 L HN 0.449 nan 8.230 nan 0.000 0.420 39 L N 3.642 124.921 121.223 0.092 0.000 2.301 39 L HA 1.044 5.483 4.340 0.165 0.000 0.264 39 L C 0.105 176.962 176.870 -0.022 0.000 1.016 39 L CA -0.793 54.141 54.840 0.155 0.000 0.821 39 L CB 2.208 44.471 42.059 0.341 0.000 1.346 39 L HN 0.667 nan 8.230 nan 0.000 0.429 40 G N 0.035 108.820 108.800 -0.026 0.000 2.329 40 G HA2 0.422 4.481 3.960 0.165 0.000 0.308 40 G HA3 0.422 4.481 3.960 0.165 0.000 0.308 40 G C -1.253 173.600 174.900 -0.079 0.000 1.587 40 G CA -0.322 44.542 45.100 -0.392 0.000 0.978 40 G HN 0.802 nan 8.290 nan 0.000 0.685 41 A N -0.084 122.711 122.820 -0.041 0.000 2.492 41 A HA 0.648 5.067 4.320 0.165 0.000 0.236 41 A C 1.475 179.072 177.584 0.022 0.000 1.078 41 A CA 1.015 53.083 52.037 0.052 0.000 0.773 41 A CB 0.015 19.065 19.000 0.083 0.000 1.023 41 A HN 2.412 nan 8.150 nan 0.000 0.504 42 G N -0.632 108.198 108.800 0.050 0.000 2.391 42 G HA2 0.372 4.431 3.960 0.165 0.000 0.234 42 G HA3 0.372 4.431 3.960 0.165 0.000 0.234 42 G C 0.337 175.254 174.900 0.029 0.000 1.284 42 G CA 0.627 45.753 45.100 0.044 0.000 0.873 42 G HN 1.046 nan 8.290 nan 0.000 0.549 43 E N -0.438 119.776 120.200 0.024 0.000 3.801 43 E HA -0.312 4.138 4.350 0.165 0.000 0.319 43 E C 1.818 178.418 176.600 0.000 0.000 0.784 43 E CA 0.996 57.407 56.400 0.018 0.000 1.183 43 E CB -1.552 28.166 29.700 0.029 0.000 1.601 43 E HN 0.714 nan 8.360 nan 0.000 0.441 44 S N -0.890 114.796 115.700 -0.023 0.000 2.522 44 S HA 0.205 4.775 4.470 0.165 0.000 0.227 44 S C 1.581 176.156 174.600 -0.042 0.000 0.986 44 S CA 0.891 59.059 58.200 -0.054 0.000 0.929 44 S CB 0.912 64.032 63.200 -0.132 0.000 0.769 44 S HN 0.855 nan 8.310 nan 0.000 0.529 45 G N 1.022 109.807 108.800 -0.024 0.000 2.227 45 G HA2 -0.186 3.873 3.960 0.165 0.000 0.168 45 G HA3 -0.186 3.873 3.960 0.165 0.000 0.168 45 G C 0.719 175.618 174.900 -0.002 0.000 1.006 45 G CA 0.085 45.178 45.100 -0.011 0.000 0.684 45 G HN 0.418 nan 8.290 nan 0.000 0.489 46 K N 1.137 121.531 120.400 -0.009 0.000 2.034 46 K HA -0.163 4.256 4.320 0.165 0.000 0.214 46 K C 2.864 179.467 176.600 0.005 0.000 1.051 46 K CA 2.180 58.466 56.287 -0.001 0.000 0.931 46 K CB -0.327 32.174 32.500 0.003 0.000 0.715 46 K HN 0.607 nan 8.250 nan 0.000 0.446 47 S N 0.333 116.039 115.700 0.010 0.000 2.423 47 S HA -0.112 4.457 4.470 0.165 0.000 0.231 47 S C 1.945 176.541 174.600 -0.007 0.000 1.014 47 S CA 1.647 59.855 58.200 0.013 0.000 0.965 47 S CB -0.416 62.803 63.200 0.031 0.000 0.785 47 S HN 0.201 nan 8.310 nan 0.000 0.495 48 T N 2.308 116.849 114.554 -0.022 0.000 2.857 48 T HA 0.191 4.640 4.350 0.165 0.000 0.266 48 T C 1.666 176.331 174.700 -0.058 0.000 1.048 48 T CA 1.279 63.346 62.100 -0.055 0.000 1.139 48 T CB -0.355 68.475 68.868 -0.063 0.000 0.874 48 T HN 0.403 nan 8.240 nan 0.000 0.455 49 I N 0.848 121.400 120.570 -0.030 0.000 2.315 49 I HA -0.143 4.127 4.170 0.165 0.000 0.248 49 I C 2.399 178.460 176.117 -0.094 0.000 1.117 49 I CA 0.791 62.070 61.300 -0.036 0.000 1.404 49 I CB -0.298 37.726 38.000 0.040 0.000 1.071 49 I HN 0.086 nan 8.210 nan 0.000 0.419 50 V N 0.990 120.866 119.914 -0.063 0.000 2.332 50 V HA -0.319 3.901 4.120 0.165 0.000 0.248 50 V C 2.388 178.441 176.094 -0.069 0.000 1.055 50 V CA 1.876 64.134 62.300 -0.070 0.000 1.038 50 V CB -0.713 31.096 31.823 -0.023 0.000 0.651 50 V HN 0.406 nan 8.190 nan 0.000 0.450 51 K N -0.578 119.806 120.400 -0.026 0.000 2.097 51 K HA -0.197 4.222 4.320 0.165 0.000 0.206 51 K C 2.312 178.899 176.600 -0.022 0.000 1.049 51 K CA 1.228 57.540 56.287 0.042 0.000 0.933 51 K CB -0.222 32.249 32.500 -0.048 0.000 0.717 51 K HN 0.432 nan 8.250 nan 0.000 0.442 52 Q N 0.062 119.789 119.800 -0.122 0.000 2.124 52 Q HA -0.076 4.363 4.340 0.165 0.000 0.202 52 Q C 2.121 177.939 176.000 -0.304 0.000 0.977 52 Q CA 1.137 56.827 55.803 -0.189 0.000 0.850 52 Q CB -0.101 28.525 28.738 -0.187 0.000 0.901 52 Q HN 0.349 nan 8.270 nan 0.000 0.429 53 M N 0.640 120.013 119.600 -0.379 0.000 2.159 53 M HA -0.138 4.441 4.480 0.165 0.000 0.263 53 M C 1.886 177.917 176.300 -0.448 0.000 1.063 53 M CA 1.462 56.396 55.300 -0.610 0.000 1.110 53 M CB -0.759 31.397 32.600 -0.741 0.000 1.374 53 M HN 0.128 nan 8.290 nan 0.000 0.411 54 K N 0.078 120.328 120.400 -0.249 0.000 2.097 54 K HA -0.036 4.383 4.320 0.165 0.000 0.205 54 K C 2.002 178.492 176.600 -0.182 0.000 1.050 54 K CA 1.040 57.217 56.287 -0.183 0.000 0.938 54 K CB -0.136 32.277 32.500 -0.144 0.000 0.718 54 K HN 0.291 nan 8.250 nan 0.000 0.442 55 I N 0.797 121.289 120.570 -0.131 0.000 2.252 55 I HA -0.247 4.023 4.170 0.165 0.000 0.245 55 I C 2.186 178.162 176.117 -0.234 0.000 1.102 55 I CA 1.259 62.492 61.300 -0.111 0.000 1.385 55 I CB -0.161 37.803 38.000 -0.060 0.000 1.064 55 I HN 0.100 nan 8.210 nan 0.000 0.414 56 I N -0.248 120.086 120.570 -0.394 0.000 2.333 56 I HA -0.220 4.049 4.170 0.165 0.000 0.246 56 I C 1.430 177.092 176.117 -0.759 0.000 1.106 56 I CA 1.438 62.364 61.300 -0.624 0.000 1.411 56 I CB -0.248 37.220 38.000 -0.886 0.000 1.082 56 I HN 0.267 nan 8.210 nan 0.000 0.420 57 H N -0.728 118.098 119.070 -0.406 0.000 2.674 57 H HA 0.252 4.907 4.556 0.164 0.000 0.274 57 H C 0.591 175.828 175.328 -0.152 0.000 1.121 57 H CA 0.028 55.895 56.048 -0.302 0.000 1.132 57 H CB 0.560 30.042 29.762 -0.468 0.000 1.606 57 H HN 0.215 nan 8.280 nan 0.000 0.558 58 E N -0.099 120.048 120.200 -0.088 0.000 2.676 58 E HA 0.418 4.867 4.350 0.165 0.000 0.225 58 E C 0.705 177.261 176.600 -0.074 0.000 0.944 58 E CA 0.432 56.803 56.400 -0.048 0.000 1.156 58 E CB 1.306 30.970 29.700 -0.060 0.000 1.117 58 E HN 0.326 nan 8.360 nan 0.000 0.523 59 A N 0.083 122.848 122.820 -0.092 0.000 3.721 59 A HA 0.028 4.448 4.320 0.165 0.000 0.212 59 A C 1.016 178.536 177.584 -0.105 0.000 1.088 59 A CA 0.616 52.602 52.037 -0.084 0.000 1.733 59 A CB -1.877 17.080 19.000 -0.071 0.000 0.846 59 A HN 0.812 nan 8.150 nan 0.000 0.764 60 G N -1.903 106.813 108.800 -0.140 0.000 2.615 60 G HA2 0.133 4.192 3.960 0.165 0.000 0.218 60 G HA3 0.133 4.192 3.960 0.165 0.000 0.218 60 G C -0.569 174.246 174.900 -0.142 0.000 1.339 60 G CA 0.072 45.130 45.100 -0.070 0.000 0.884 60 G HN 1.600 nan 8.290 nan 0.000 0.559 61 Y N 1.789 122.037 120.300 -0.086 0.000 2.388 61 Y HA 0.580 5.231 4.550 0.168 0.000 0.328 61 Y C 1.232 177.100 175.900 -0.054 0.000 0.963 61 Y CA -0.010 58.048 58.100 -0.069 0.000 1.240 61 Y CB 1.472 39.868 38.460 -0.105 0.000 1.118 61 Y HN 0.964 nan 8.280 nan 0.000 0.484 62 S N 0.896 116.615 115.700 0.033 0.000 2.587 62 S HA -0.020 4.550 4.470 0.165 0.000 0.260 62 S C 1.298 175.922 174.600 0.041 0.000 1.353 62 S CA -0.288 57.923 58.200 0.019 0.000 0.995 62 S CB 0.883 64.079 63.200 -0.007 0.000 0.912 62 S HN 0.854 nan 8.310 nan 0.000 0.568 63 E N 0.177 120.385 120.200 0.013 0.000 2.150 63 E HA -0.184 4.266 4.350 0.165 0.000 0.193 63 E C 1.887 178.490 176.600 0.005 0.000 0.985 63 E CA 1.149 57.549 56.400 0.001 0.000 0.814 63 E CB -0.101 29.590 29.700 -0.015 0.000 0.752 63 E HN 0.872 nan 8.360 nan 0.000 0.466 64 E N 0.117 120.323 120.200 0.010 0.000 2.216 64 E HA -0.142 4.307 4.350 0.165 0.000 0.192 64 E C 1.607 178.232 176.600 0.041 0.000 0.988 64 E CA 0.490 56.896 56.400 0.010 0.000 0.834 64 E CB 0.229 29.930 29.700 0.001 0.000 0.772 64 E HN 0.291 nan 8.360 nan 0.000 0.479 65 E N -0.308 119.938 120.200 0.077 0.000 2.107 65 E HA -0.147 4.302 4.350 0.165 0.000 0.191 65 E C 2.150 178.922 176.600 0.286 0.000 0.982 65 E CA 0.980 57.476 56.400 0.159 0.000 0.809 65 E CB -0.003 29.792 29.700 0.158 0.000 0.756 65 E HN 0.352 nan 8.360 nan 0.000 0.459 66 C N 1.230 120.654 119.300 0.208 0.000 2.440 66 C HA -0.062 4.497 4.460 0.165 0.000 0.278 66 C C 2.331 177.390 174.990 0.115 0.000 1.295 66 C CA 0.454 59.569 59.018 0.162 0.000 1.738 66 C CB -0.580 27.163 27.740 0.006 0.000 1.987 66 C HN 0.372 nan 8.230 nan 0.000 0.492 67 K N 0.490 120.907 120.400 0.027 0.000 2.211 67 K HA -0.209 4.210 4.320 0.165 0.000 0.204 67 K C 2.002 178.588 176.600 -0.024 0.000 1.047 67 K CA 1.260 57.522 56.287 -0.042 0.000 0.935 67 K CB -0.233 32.242 32.500 -0.043 0.000 0.728 67 K HN 0.644 nan 8.250 nan 0.000 0.452 68 Q N -0.695 119.117 119.800 0.020 0.000 2.369 68 Q HA -0.114 4.325 4.340 0.165 0.000 0.206 68 Q C 0.867 176.755 176.000 -0.186 0.000 0.963 68 Q CA 1.004 56.757 55.803 -0.083 0.000 0.894 68 Q CB 0.131 28.796 28.738 -0.122 0.000 0.965 68 Q HN 0.433 nan 8.270 nan 0.000 0.475 69 Y N -0.024 120.236 120.300 -0.067 0.000 2.466 69 Y HA 0.036 4.687 4.550 0.168 0.000 0.272 69 Y C 2.014 177.834 175.900 -0.134 0.000 1.169 69 Y CA 0.187 58.240 58.100 -0.078 0.000 1.285 69 Y CB 0.188 38.607 38.460 -0.069 0.000 1.078 69 Y HN -0.035 nan 8.280 nan 0.000 0.523 70 K N 0.953 121.308 120.400 -0.075 0.000 2.044 70 K HA -0.264 4.155 4.320 0.165 0.000 0.210 70 K C 2.306 178.681 176.600 -0.375 0.000 1.049 70 K CA 1.575 57.710 56.287 -0.253 0.000 0.927 70 K CB -0.250 32.094 32.500 -0.261 0.000 0.713 70 K HN 0.277 nan 8.250 nan 0.000 0.443 71 A N 0.410 123.123 122.820 -0.178 0.000 1.908 71 A HA -0.140 4.279 4.320 0.165 0.000 0.218 71 A C 2.247 179.800 177.584 -0.052 0.000 1.181 71 A CA 1.909 53.907 52.037 -0.066 0.000 0.627 71 A CB -0.707 18.280 19.000 -0.023 0.000 0.818 71 A HN 0.197 nan 8.150 nan 0.000 0.445 72 V N -0.469 119.407 119.914 -0.064 0.000 2.343 72 V HA -0.220 3.999 4.120 0.165 0.000 0.247 72 V C 2.538 178.581 176.094 -0.084 0.000 1.051 72 V CA 1.873 64.156 62.300 -0.028 0.000 1.036 72 V CB -0.831 31.013 31.823 0.036 0.000 0.654 72 V HN 0.369 nan 8.190 nan 0.000 0.451 73 V N -0.977 118.842 119.914 -0.160 0.000 2.343 73 V HA -0.259 3.960 4.120 0.165 0.000 0.247 73 V C 2.311 178.215 176.094 -0.317 0.000 1.051 73 V CA 2.023 64.093 62.300 -0.383 0.000 1.036 73 V CB -0.759 30.904 31.823 -0.267 0.000 0.654 73 V HN 0.482 nan 8.190 nan 0.000 0.451 74 Y N 0.117 120.310 120.300 -0.177 0.000 2.163 74 Y HA -0.159 4.490 4.550 0.165 0.000 0.288 74 Y C 2.965 178.778 175.900 -0.145 0.000 1.136 74 Y CA 1.206 59.210 58.100 -0.160 0.000 1.147 74 Y CB -1.286 37.125 38.460 -0.082 0.000 0.987 74 Y HN 0.232 nan 8.280 nan 0.000 0.509 75 S N -0.003 115.738 115.700 0.068 0.000 2.356 75 S HA -0.216 4.353 4.470 0.165 0.000 0.223 75 S C 1.890 176.485 174.600 -0.009 0.000 1.032 75 S CA 1.728 59.944 58.200 0.025 0.000 1.005 75 S CB -0.514 62.701 63.200 0.025 0.000 0.867 75 S HN 0.611 nan 8.310 nan 0.000 0.449 76 N N -0.399 118.267 118.700 -0.057 0.000 2.120 76 N HA -0.091 4.748 4.740 0.165 0.000 0.188 76 N C 1.695 177.181 175.510 -0.041 0.000 1.024 76 N CA 1.748 54.776 53.050 -0.036 0.000 0.852 76 N CB -0.242 38.208 38.487 -0.061 0.000 1.003 76 N HN 0.396 nan 8.380 nan 0.000 0.424 77 T N 1.483 115.948 114.554 -0.148 0.000 2.708 77 T HA -0.078 4.371 4.350 0.165 0.000 0.266 77 T C 2.001 176.656 174.700 -0.075 0.000 1.037 77 T CA 0.852 62.886 62.100 -0.112 0.000 1.146 77 T CB -0.241 68.533 68.868 -0.157 0.000 0.865 77 T HN 0.177 nan 8.240 nan 0.000 0.435 78 I N 1.779 122.313 120.570 -0.061 0.000 2.179 78 I HA -0.271 3.998 4.170 0.165 0.000 0.242 78 I C 2.953 179.058 176.117 -0.021 0.000 1.088 78 I CA 1.616 62.884 61.300 -0.054 0.000 1.357 78 I CB -0.563 37.411 38.000 -0.043 0.000 1.051 78 I HN 0.426 nan 8.210 nan 0.000 0.409 79 Q N 0.290 120.097 119.800 0.012 0.000 2.224 79 Q HA -0.121 4.319 4.340 0.165 0.000 0.203 79 Q C 2.062 178.105 176.000 0.071 0.000 0.970 79 Q CA 1.704 57.537 55.803 0.049 0.000 0.865 79 Q CB -0.314 28.461 28.738 0.062 0.000 0.922 79 Q HN 0.315 nan 8.270 nan 0.000 0.445 80 S N 1.123 116.858 115.700 0.058 0.000 2.338 80 S HA -0.111 4.458 4.470 0.165 0.000 0.218 80 S C 1.828 176.481 174.600 0.087 0.000 1.032 80 S CA 1.092 59.344 58.200 0.088 0.000 0.999 80 S CB -0.308 62.927 63.200 0.059 0.000 0.905 80 S HN 0.398 nan 8.310 nan 0.000 0.439 81 I N 2.112 122.690 120.570 0.014 0.000 2.264 81 I HA -0.123 4.146 4.170 0.165 0.000 0.248 81 I C 1.788 177.930 176.117 0.042 0.000 1.111 81 I CA 1.140 62.457 61.300 0.029 0.000 1.382 81 I CB -0.355 37.623 38.000 -0.036 0.000 1.060 81 I HN 0.279 nan 8.210 nan 0.000 0.418 82 I N 0.214 120.790 120.570 0.009 0.000 2.252 82 I HA -0.267 4.002 4.170 0.165 0.000 0.245 82 I C 2.548 178.743 176.117 0.130 0.000 1.102 82 I CA 1.224 62.536 61.300 0.021 0.000 1.385 82 I CB -0.670 37.363 38.000 0.055 0.000 1.064 82 I HN 0.279 nan 8.210 nan 0.000 0.414 83 A N 1.023 123.927 122.820 0.140 0.000 1.933 83 A HA -0.158 4.261 4.320 0.165 0.000 0.218 83 A C 2.266 179.908 177.584 0.096 0.000 1.175 83 A CA 1.393 53.524 52.037 0.157 0.000 0.628 83 A CB -0.703 18.433 19.000 0.226 0.000 0.814 83 A HN 0.386 nan 8.150 nan 0.000 0.444 84 I N -1.018 119.653 120.570 0.167 0.000 2.252 84 I HA -0.209 4.060 4.170 0.165 0.000 0.245 84 I C 2.174 178.306 176.117 0.026 0.000 1.102 84 I CA 0.969 62.357 61.300 0.146 0.000 1.385 84 I CB -0.272 37.926 38.000 0.331 0.000 1.064 84 I HN 0.218 nan 8.210 nan 0.000 0.414 85 I N 0.690 121.316 120.570 0.094 0.000 2.202 85 I HA -0.227 4.042 4.170 0.165 0.000 0.242 85 I C 2.614 178.786 176.117 0.091 0.000 1.091 85 I CA 1.524 62.896 61.300 0.119 0.000 1.368 85 I CB -0.514 37.602 38.000 0.193 0.000 1.058 85 I HN 0.043 nan 8.210 nan 0.000 0.410 86 R N 0.081 120.658 120.500 0.127 0.000 2.105 86 R HA -0.148 4.291 4.340 0.165 0.000 0.239 86 R C 2.313 178.558 176.300 -0.092 0.000 1.135 86 R CA 1.451 57.587 56.100 0.060 0.000 0.967 86 R CB -0.608 29.741 30.300 0.081 0.000 0.861 86 R HN 0.391 nan 8.270 nan 0.000 0.442 87 A N 0.985 123.654 122.820 -0.251 0.000 1.933 87 A HA -0.178 4.241 4.320 0.165 0.000 0.218 87 A C 2.146 179.564 177.584 -0.277 0.000 1.175 87 A CA 1.355 53.116 52.037 -0.459 0.000 0.628 87 A CB -0.427 17.790 19.000 -1.304 0.000 0.814 87 A HN 0.212 nan 8.150 nan 0.000 0.444 88 M N -0.618 118.856 119.600 -0.210 0.000 2.149 88 M HA -0.146 4.433 4.480 0.165 0.000 0.261 88 M C 2.258 178.466 176.300 -0.153 0.000 1.064 88 M CA 1.428 56.617 55.300 -0.185 0.000 1.102 88 M CB -0.578 31.868 32.600 -0.257 0.000 1.369 88 M HN 0.539 nan 8.290 nan 0.000 0.408 89 G N 0.133 108.865 108.800 -0.114 0.000 2.414 89 G HA2 -0.180 3.879 3.960 0.165 0.000 0.215 89 G HA3 -0.180 3.879 3.960 0.165 0.000 0.215 89 G C 1.596 176.455 174.900 -0.069 0.000 1.188 89 G CA 0.523 45.577 45.100 -0.078 0.000 0.783 89 G HN 0.360 nan 8.290 nan 0.000 0.537 90 R N -0.144 120.313 120.500 -0.072 0.000 2.083 90 R HA 0.071 4.510 4.340 0.165 0.000 0.237 90 R C 2.454 178.727 176.300 -0.045 0.000 1.137 90 R CA 0.992 57.061 56.100 -0.052 0.000 0.951 90 R CB -0.456 29.814 30.300 -0.051 0.000 0.851 90 R HN 0.311 nan 8.270 nan 0.000 0.434 91 L N 0.529 121.716 121.223 -0.060 0.000 2.610 91 L HA 0.047 4.486 4.340 0.165 0.000 0.232 91 L C -0.038 176.807 176.870 -0.041 0.000 1.149 91 L CA 0.096 54.914 54.840 -0.037 0.000 0.872 91 L CB -0.094 41.949 42.059 -0.028 0.000 0.992 91 L HN 0.051 nan 8.230 nan 0.000 0.447 92 K N 0.971 121.337 120.400 -0.057 0.000 3.393 92 K HA -0.142 4.277 4.320 0.165 0.000 0.272 92 K C -0.776 175.784 176.600 -0.067 0.000 1.004 92 K CA 0.678 56.931 56.287 -0.056 0.000 0.764 92 K CB -1.606 30.873 32.500 -0.034 0.000 1.373 92 K HN 0.271 nan 8.250 nan 0.000 0.458 93 I N 0.887 121.394 120.570 -0.105 0.000 2.378 93 I HA 0.232 4.501 4.170 0.165 0.000 0.291 93 I C 0.489 176.488 176.117 -0.197 0.000 0.992 93 I CA -0.930 60.300 61.300 -0.117 0.000 1.154 93 I CB 1.458 39.393 38.000 -0.108 0.000 1.315 93 I HN 0.096 nan 8.210 nan 0.000 0.448 94 D N 5.003 125.318 120.400 -0.142 0.000 2.312 94 D HA 0.304 5.043 4.640 0.165 0.000 0.248 94 D C -0.263 175.945 176.300 -0.154 0.000 1.086 94 D CA -0.072 53.840 54.000 -0.146 0.000 0.948 94 D CB 1.239 42.024 40.800 -0.025 0.000 1.162 94 D HN 0.059 nan 8.370 nan 0.000 0.446 95 F N 0.040 119.999 119.950 0.015 0.000 2.444 95 F HA 0.220 4.846 4.527 0.165 0.000 0.331 95 F C 1.893 177.696 175.800 0.004 0.000 1.167 95 F CA -0.148 57.859 58.000 0.012 0.000 1.262 95 F CB 0.538 39.546 39.000 0.013 0.000 1.196 95 F HN 0.388 nan 8.300 nan 0.000 0.583 96 G N -0.391 108.539 108.800 0.217 0.000 2.464 96 G HA2 -0.086 3.973 3.960 0.165 0.000 0.217 96 G HA3 -0.086 3.973 3.960 0.165 0.000 0.217 96 G C -0.242 174.714 174.900 0.092 0.000 1.138 96 G CA 0.508 45.672 45.100 0.107 0.000 0.793 96 G HN 0.517 nan 8.290 nan 0.000 0.539 97 D N -0.778 119.686 120.400 0.107 0.000 2.620 97 D HA 0.333 5.072 4.640 0.165 0.000 0.252 97 D C 1.140 177.459 176.300 0.031 0.000 1.207 97 D CA -0.421 53.606 54.000 0.045 0.000 0.884 97 D CB 1.777 42.577 40.800 -0.000 0.000 1.262 97 D HN -0.056 nan 8.370 nan 0.000 0.552 98 S N 2.068 117.793 115.700 0.041 0.000 2.423 98 S HA -0.226 4.344 4.470 0.165 0.000 0.238 98 S C 1.968 176.532 174.600 -0.061 0.000 1.028 98 S CA 1.304 59.523 58.200 0.032 0.000 1.000 98 S CB -0.029 63.191 63.200 0.033 0.000 0.797 98 S HN 0.659 nan 8.310 nan 0.000 0.487 99 A N 2.162 124.934 122.820 -0.081 0.000 1.978 99 A HA -0.138 4.281 4.320 0.165 0.000 0.220 99 A C 2.123 179.578 177.584 -0.215 0.000 1.170 99 A CA 1.081 53.051 52.037 -0.112 0.000 0.636 99 A CB -0.379 18.572 19.000 -0.082 0.000 0.810 99 A HN 0.267 nan 8.150 nan 0.000 0.448 100 R N -0.226 120.061 120.500 -0.355 0.000 2.159 100 R HA -0.106 4.333 4.340 0.165 0.000 0.237 100 R C 2.335 178.134 176.300 -0.835 0.000 1.131 100 R CA 1.239 56.951 56.100 -0.646 0.000 0.982 100 R CB -1.246 28.477 30.300 -0.962 0.000 0.868 100 R HN 0.560 nan 8.270 nan 0.000 0.453 101 A N 1.353 123.766 122.820 -0.679 0.000 1.903 101 A HA -0.282 4.137 4.320 0.165 0.000 0.219 101 A C 1.988 179.487 177.584 -0.142 0.000 1.191 101 A CA 2.186 54.049 52.037 -0.290 0.000 0.638 101 A CB -0.682 18.309 19.000 -0.015 0.000 0.823 101 A HN 0.394 nan 8.150 nan 0.000 0.451 102 D N -0.900 119.421 120.400 -0.133 0.000 2.144 102 D HA -0.137 4.602 4.640 0.165 0.000 0.200 102 D C 1.364 177.615 176.300 -0.081 0.000 0.978 102 D CA 1.346 55.303 54.000 -0.071 0.000 0.833 102 D CB -0.089 40.675 40.800 -0.061 0.000 0.961 102 D HN 0.391 nan 8.370 nan 0.000 0.470 103 D N -0.152 120.160 120.400 -0.146 0.000 2.117 103 D HA -0.110 4.629 4.640 0.165 0.000 0.198 103 D C 2.048 178.283 176.300 -0.109 0.000 0.982 103 D CA 1.203 55.125 54.000 -0.130 0.000 0.828 103 D CB -0.375 40.329 40.800 -0.160 0.000 0.967 103 D HN 0.319 nan 8.370 nan 0.000 0.464 104 A N 1.281 124.034 122.820 -0.113 0.000 1.908 104 A HA -0.218 4.201 4.320 0.165 0.000 0.218 104 A C 2.194 179.834 177.584 0.095 0.000 1.181 104 A CA 1.721 53.763 52.037 0.008 0.000 0.627 104 A CB -0.543 18.595 19.000 0.230 0.000 0.818 104 A HN 0.158 nan 8.150 nan 0.000 0.445 105 R N -0.688 119.891 120.500 0.132 0.000 2.073 105 R HA -0.226 4.214 4.340 0.165 0.000 0.234 105 R C 2.332 178.710 176.300 0.130 0.000 1.134 105 R CA 2.033 58.247 56.100 0.190 0.000 0.952 105 R CB -0.344 30.018 30.300 0.104 0.000 0.850 105 R HN 0.532 nan 8.270 nan 0.000 0.433 106 Q N 0.600 120.419 119.800 0.033 0.000 2.170 106 Q HA -0.143 4.296 4.340 0.165 0.000 0.203 106 Q C 2.020 178.000 176.000 -0.033 0.000 0.976 106 Q CA 1.379 57.182 55.803 0.001 0.000 0.858 106 Q CB -0.262 28.458 28.738 -0.030 0.000 0.907 106 Q HN 0.395 nan 8.270 nan 0.000 0.433 107 L N -0.440 120.718 121.223 -0.109 0.000 1.989 107 L HA -0.144 4.295 4.340 0.165 0.000 0.211 107 L C 1.710 178.445 176.870 -0.226 0.000 1.071 107 L CA 1.921 56.623 54.840 -0.232 0.000 0.749 107 L CB -0.833 40.979 42.059 -0.412 0.000 0.890 107 L HN 0.270 nan 8.230 nan 0.000 0.431 108 F N -0.991 118.965 119.950 0.011 0.000 2.134 108 F HA -0.170 4.456 4.527 0.165 0.000 0.299 108 F C 2.423 178.225 175.800 0.003 0.000 1.097 108 F CA 1.576 59.582 58.000 0.011 0.000 1.264 108 F CB -1.211 37.800 39.000 0.018 0.000 1.001 108 F HN -0.074 nan 8.300 nan 0.000 0.479 109 V N 0.209 120.220 119.914 0.161 0.000 2.261 109 V HA -0.272 3.947 4.120 0.165 0.000 0.246 109 V C 2.346 178.465 176.094 0.042 0.000 1.047 109 V CA 1.586 63.939 62.300 0.088 0.000 1.015 109 V CB -0.737 31.122 31.823 0.060 0.000 0.642 109 V HN 0.295 nan 8.190 nan 0.000 0.446 110 L N -0.501 120.726 121.223 0.008 0.000 2.456 110 L HA 0.065 4.504 4.340 0.165 0.000 0.224 110 L C 1.064 177.919 176.870 -0.025 0.000 1.148 110 L CA 0.678 55.506 54.840 -0.020 0.000 0.825 110 L CB -0.478 41.553 42.059 -0.047 0.000 0.937 110 L HN 0.408 nan 8.230 nan 0.000 0.450 120 T N 0.248 114.687 114.554 -0.192 0.000 2.882 120 T HA 0.757 5.206 4.350 0.165 0.000 0.287 120 T C 1.294 175.924 174.700 -0.117 0.000 1.014 120 T CA -0.175 61.852 62.100 -0.121 0.000 1.049 120 T CB 1.519 70.335 68.868 -0.086 0.000 1.001 120 T HN 0.748 nan 8.240 nan 0.000 0.525 121 A N 0.564 123.334 122.820 -0.084 0.000 1.940 121 A HA -0.130 4.289 4.320 0.165 0.000 0.219 121 A C 2.272 179.813 177.584 -0.072 0.000 1.176 121 A CA 1.986 53.979 52.037 -0.073 0.000 0.631 121 A CB -1.115 17.855 19.000 -0.050 0.000 0.814 121 A HN 1.066 nan 8.150 nan 0.000 0.446 122 E N -0.600 119.560 120.200 -0.067 0.000 2.058 122 E HA -0.229 4.220 4.350 0.165 0.000 0.194 122 E C 1.889 178.444 176.600 -0.075 0.000 0.997 122 E CA 1.584 57.947 56.400 -0.062 0.000 0.801 122 E CB -0.245 29.424 29.700 -0.053 0.000 0.746 122 E HN 0.453 nan 8.360 nan 0.000 0.450 123 L N 0.745 121.912 121.223 -0.094 0.000 2.072 123 L HA 0.020 4.459 4.340 0.165 0.000 0.205 123 L C 2.293 179.093 176.870 -0.117 0.000 1.079 123 L CA 2.032 56.807 54.840 -0.109 0.000 0.752 123 L CB -0.710 41.270 42.059 -0.132 0.000 0.906 123 L HN 0.218 nan 8.230 nan 0.000 0.436 124 A N -0.404 122.340 122.820 -0.127 0.000 1.908 124 A HA -0.107 4.312 4.320 0.165 0.000 0.218 124 A C 2.349 179.882 177.584 -0.084 0.000 1.181 124 A CA 1.637 53.602 52.037 -0.121 0.000 0.627 124 A CB -1.621 17.304 19.000 -0.125 0.000 0.818 124 A HN 0.519 nan 8.150 nan 0.000 0.445 125 G N -0.715 108.042 108.800 -0.072 0.000 2.440 125 G HA2 -0.134 3.925 3.960 0.165 0.000 0.218 125 G HA3 -0.134 3.925 3.960 0.165 0.000 0.218 125 G C 1.516 176.384 174.900 -0.052 0.000 1.154 125 G CA 1.225 46.292 45.100 -0.054 0.000 0.767 125 G HN 0.327 nan 8.290 nan 0.000 0.552 126 V N 0.941 120.816 119.914 -0.065 0.000 2.427 126 V HA -0.109 4.110 4.120 0.165 0.000 0.248 126 V C 2.768 178.828 176.094 -0.057 0.000 1.051 126 V CA 1.442 63.700 62.300 -0.069 0.000 1.048 126 V CB -0.248 31.524 31.823 -0.085 0.000 0.666 126 V HN 0.408 nan 8.190 nan 0.000 0.456 127 I N -0.610 119.923 120.570 -0.061 0.000 2.286 127 I HA -0.204 4.065 4.170 0.165 0.000 0.245 127 I C 2.490 178.623 176.117 0.026 0.000 1.104 127 I CA 1.403 62.679 61.300 -0.039 0.000 1.397 127 I CB -0.414 37.533 38.000 -0.088 0.000 1.072 127 I HN 0.232 nan 8.210 nan 0.000 0.417 128 K N 0.732 121.139 120.400 0.011 0.000 2.063 128 K HA -0.165 4.254 4.320 0.165 0.000 0.208 128 K C 2.267 178.914 176.600 0.079 0.000 1.048 128 K CA 1.391 57.715 56.287 0.062 0.000 0.928 128 K CB -0.183 32.328 32.500 0.019 0.000 0.713 128 K HN 0.289 nan 8.250 nan 0.000 0.442 129 R N 0.602 121.118 120.500 0.025 0.000 2.092 129 R HA -0.031 4.408 4.340 0.165 0.000 0.231 129 R C 2.370 178.682 176.300 0.021 0.000 1.119 129 R CA 0.933 57.035 56.100 0.004 0.000 0.970 129 R CB -0.291 29.989 30.300 -0.035 0.000 0.864 129 R HN 0.167 nan 8.270 nan 0.000 0.440 130 L N -0.541 120.710 121.223 0.046 0.000 2.072 130 L HA -0.145 4.294 4.340 0.165 0.000 0.205 130 L C 2.422 179.405 176.870 0.188 0.000 1.079 130 L CA 1.065 55.961 54.840 0.094 0.000 0.752 130 L CB -0.470 41.643 42.059 0.090 0.000 0.906 130 L HN 0.429 nan 8.230 nan 0.000 0.436 131 W N 1.441 122.727 121.300 -0.023 0.000 2.374 131 W HA -0.274 4.482 4.660 0.159 0.000 0.288 131 W C 2.295 178.792 176.519 -0.035 0.000 1.218 131 W CA 1.232 58.552 57.345 -0.042 0.000 1.245 131 W CB 0.200 29.614 29.460 -0.077 0.000 1.126 131 W HN 0.062 nan 8.180 nan 0.000 0.545 132 K N 1.268 121.645 120.400 -0.040 0.000 2.228 132 K HA -0.098 4.321 4.320 0.165 0.000 0.202 132 K C 0.003 176.529 176.600 -0.124 0.000 1.051 132 K CA 0.778 56.977 56.287 -0.147 0.000 0.960 132 K CB -0.680 31.790 32.500 -0.051 0.000 0.743 132 K HN -0.049 nan 8.250 nan 0.000 0.458 133 D N -0.605 119.770 120.400 -0.042 0.000 2.488 133 D HA -0.066 4.674 4.640 0.165 0.000 0.238 133 D C 0.918 177.210 176.300 -0.014 0.000 1.138 133 D CA 0.571 54.578 54.000 0.011 0.000 0.873 133 D CB 1.063 41.936 40.800 0.121 0.000 1.183 133 D HN 0.224 nan 8.370 nan 0.000 0.458 134 S N 2.024 117.722 115.700 -0.003 0.000 2.402 134 S HA -0.094 4.476 4.470 0.165 0.000 0.229 134 S C 2.078 176.686 174.600 0.013 0.000 1.021 134 S CA 0.755 58.945 58.200 -0.016 0.000 0.974 134 S CB -0.437 62.758 63.200 -0.007 0.000 0.800 134 S HN 0.583 nan 8.310 nan 0.000 0.484 135 G N 1.309 110.144 108.800 0.058 0.000 2.402 135 G HA2 -0.077 3.982 3.960 0.165 0.000 0.216 135 G HA3 -0.077 3.982 3.960 0.165 0.000 0.216 135 G C 1.428 176.343 174.900 0.026 0.000 1.162 135 G CA 0.908 46.030 45.100 0.037 0.000 0.777 135 G HN 0.475 nan 8.290 nan 0.000 0.539 136 V N 0.391 120.360 119.914 0.092 0.000 2.358 136 V HA -0.165 4.055 4.120 0.165 0.000 0.246 136 V C 2.986 179.143 176.094 0.105 0.000 1.047 136 V CA 1.704 64.075 62.300 0.119 0.000 1.035 136 V CB -0.331 31.611 31.823 0.198 0.000 0.658 136 V HN 0.269 nan 8.190 nan 0.000 0.452 137 Q N -0.085 119.713 119.800 -0.002 0.000 2.124 137 Q HA -0.160 4.280 4.340 0.165 0.000 0.202 137 Q C 2.460 178.528 176.000 0.114 0.000 0.977 137 Q CA 1.910 57.703 55.803 -0.017 0.000 0.850 137 Q CB -0.725 27.924 28.738 -0.149 0.000 0.901 137 Q HN 0.650 nan 8.270 nan 0.000 0.429 138 A N 0.262 123.119 122.820 0.061 0.000 1.908 138 A HA -0.228 4.191 4.320 0.165 0.000 0.218 138 A C 2.520 180.157 177.584 0.089 0.000 1.181 138 A CA 1.704 53.774 52.037 0.055 0.000 0.627 138 A CB -1.204 17.809 19.000 0.021 0.000 0.818 138 A HN 0.525 nan 8.150 nan 0.000 0.445 139 C N -1.669 117.700 119.300 0.114 0.000 2.446 139 C HA -0.033 4.526 4.460 0.165 0.000 0.277 139 C C 2.437 177.610 174.990 0.304 0.000 1.275 139 C CA 0.977 60.092 59.018 0.162 0.000 1.727 139 C CB -1.560 26.235 27.740 0.093 0.000 2.010 139 C HN 0.661 nan 8.230 nan 0.000 0.486 140 F N 2.699 122.766 119.950 0.196 0.000 2.126 140 F HA -0.099 4.524 4.527 0.160 0.000 0.299 140 F C 2.042 177.931 175.800 0.148 0.000 1.096 140 F CA 2.152 60.298 58.000 0.244 0.000 1.255 140 F CB -0.800 38.340 39.000 0.233 0.000 0.997 140 F HN 0.239 nan 8.300 nan 0.000 0.479 141 N N 0.710 119.369 118.700 -0.069 0.000 2.585 141 N HA -0.110 4.729 4.740 0.165 0.000 0.188 141 N C 0.899 176.307 175.510 -0.171 0.000 1.102 141 N CA 0.821 53.754 53.050 -0.195 0.000 0.920 141 N CB -0.307 38.170 38.487 -0.017 0.000 0.963 141 N HN 0.461 nan 8.380 nan 0.000 0.447 142 R N 0.003 120.456 120.500 -0.077 0.000 2.586 142 R HA 0.148 4.587 4.340 0.165 0.000 0.336 142 R C 1.463 177.696 176.300 -0.110 0.000 1.060 142 R CA -0.079 56.000 56.100 -0.035 0.000 1.079 142 R CB 0.296 30.643 30.300 0.077 0.000 1.317 142 R HN 0.149 nan 8.270 nan 0.000 0.568 143 S N 1.284 116.773 115.700 -0.351 0.000 2.420 143 S HA -0.265 4.304 4.470 0.165 0.000 0.237 143 S C 1.852 176.037 174.600 -0.692 0.000 1.023 143 S CA 1.106 58.818 58.200 -0.815 0.000 0.991 143 S CB -0.271 62.572 63.200 -0.596 0.000 0.792 143 S HN 0.490 nan 8.310 nan 0.000 0.488 144 R N 1.473 121.750 120.500 -0.372 0.000 2.355 144 R HA 0.031 4.470 4.340 0.165 0.000 0.219 144 R C 1.212 177.397 176.300 -0.192 0.000 1.107 144 R CA 1.463 57.408 56.100 -0.258 0.000 1.021 144 R CB -0.618 29.561 30.300 -0.201 0.000 0.852 144 R HN 0.529 nan 8.270 nan 0.000 0.475 145 E N -0.063 120.033 120.200 -0.173 0.000 2.474 145 E HA 0.078 4.527 4.350 0.165 0.000 0.195 145 E C -0.726 175.967 176.600 0.155 0.000 1.039 145 E CA -0.038 56.375 56.400 0.022 0.000 0.881 145 E CB 0.291 30.069 29.700 0.128 0.000 0.970 145 E HN 0.486 nan 8.360 nan 0.000 0.486 146 Y N -2.692 117.609 120.300 0.001 0.000 2.853 146 Y HA 0.366 5.019 4.550 0.171 0.000 0.326 146 Y C -1.101 174.815 175.900 0.027 0.000 1.384 146 Y CA -1.534 56.578 58.100 0.019 0.000 1.077 146 Y CB 0.551 39.030 38.460 0.032 0.000 1.395 146 Y HN -0.367 nan 8.280 nan 0.000 0.451 147 Q N 1.495 121.416 119.800 0.202 0.000 2.314 147 Q HA 0.543 4.982 4.340 0.165 0.000 0.257 147 Q C -1.737 174.359 176.000 0.160 0.000 0.975 147 Q CA -0.537 55.334 55.803 0.113 0.000 0.933 147 Q CB 1.586 30.398 28.738 0.123 0.000 1.195 147 Q HN 0.571 nan 8.270 nan 0.000 0.426 148 L N 3.433 124.687 121.223 0.052 0.000 2.470 148 L HA 0.376 4.815 4.340 0.165 0.000 0.268 148 L C -1.322 175.602 176.870 0.091 0.000 0.964 148 L CA -0.530 54.377 54.840 0.113 0.000 0.839 148 L CB 1.911 44.027 42.059 0.096 0.000 1.276 148 L HN 0.456 nan 8.230 nan 0.000 0.403 149 N N 3.471 122.244 118.700 0.122 0.000 2.356 149 N HA -0.005 4.834 4.740 0.165 0.000 0.252 149 N C 0.478 176.055 175.510 0.111 0.000 1.241 149 N CA 0.274 53.391 53.050 0.112 0.000 0.861 149 N CB 0.424 38.993 38.487 0.137 0.000 1.075 149 N HN 0.606 nan 8.380 nan 0.000 0.461 150 D N 0.788 121.235 120.400 0.078 0.000 2.133 150 D HA -0.144 4.595 4.640 0.165 0.000 0.195 150 D C 0.666 177.010 176.300 0.073 0.000 0.997 150 D CA 1.376 55.416 54.000 0.067 0.000 0.840 150 D CB -0.060 40.760 40.800 0.033 0.000 0.947 150 D HN 0.446 nan 8.370 nan 0.000 0.452 151 S N 0.543 116.273 115.700 0.049 0.000 2.660 151 S HA 0.130 4.699 4.470 0.165 0.000 0.223 151 S C 1.876 176.512 174.600 0.060 0.000 0.963 151 S CA 0.265 58.454 58.200 -0.017 0.000 0.932 151 S CB 0.254 63.369 63.200 -0.142 0.000 0.775 151 S HN 0.297 nan 8.310 nan 0.000 0.531 152 A N 2.397 125.296 122.820 0.131 0.000 1.869 152 A HA -0.170 4.250 4.320 0.165 0.000 0.218 152 A C 2.412 179.927 177.584 -0.115 0.000 1.203 152 A CA 2.015 54.101 52.037 0.083 0.000 0.638 152 A CB -1.347 17.764 19.000 0.186 0.000 0.831 152 A HN 0.588 nan 8.150 nan 0.000 0.450 153 A N -2.031 120.776 122.820 -0.022 0.000 1.902 153 A HA -0.087 4.332 4.320 0.165 0.000 0.217 153 A C 2.133 179.652 177.584 -0.109 0.000 1.181 153 A CA 1.759 53.728 52.037 -0.112 0.000 0.623 153 A CB -0.867 18.247 19.000 0.189 0.000 0.818 153 A HN 0.818 nan 8.150 nan 0.000 0.443 154 Y N -0.576 119.621 120.300 -0.171 0.000 2.114 154 Y HA -0.325 4.327 4.550 0.169 0.000 0.282 154 Y C 2.141 177.877 175.900 -0.273 0.000 1.165 154 Y CA 2.278 60.224 58.100 -0.255 0.000 1.148 154 Y CB -0.493 37.716 38.460 -0.418 0.000 0.972 154 Y HN 0.389 nan 8.280 nan 0.000 0.504 155 Y N -0.532 119.666 120.300 -0.171 0.000 2.206 155 Y HA -0.126 4.529 4.550 0.175 0.000 0.292 155 Y C 2.444 178.106 175.900 -0.396 0.000 1.123 155 Y CA 1.314 59.252 58.100 -0.271 0.000 1.142 155 Y CB -0.958 37.436 38.460 -0.110 0.000 1.006 155 Y HN 0.064 nan 8.280 nan 0.000 0.518 156 L N 0.010 120.988 121.223 -0.408 0.000 2.042 156 L HA -0.281 4.158 4.340 0.165 0.000 0.210 156 L C 1.832 178.348 176.870 -0.589 0.000 1.076 156 L CA 1.431 55.779 54.840 -0.820 0.000 0.749 156 L CB -0.563 40.349 42.059 -1.912 0.000 0.893 156 L HN 0.271 nan 8.230 nan 0.000 0.432 157 N N -0.345 118.165 118.700 -0.316 0.000 2.459 157 N HA -0.123 4.716 4.740 0.165 0.000 0.181 157 N C 0.545 175.995 175.510 -0.100 0.000 1.046 157 N CA 0.990 54.036 53.050 -0.006 0.000 0.904 157 N CB -0.105 38.416 38.487 0.056 0.000 0.964 157 N HN 0.312 nan 8.380 nan 0.000 0.444 158 D N -0.026 120.248 120.400 -0.211 0.000 2.463 158 D HA 0.171 4.910 4.640 0.165 0.000 0.224 158 D C 1.645 177.846 176.300 -0.165 0.000 1.174 158 D CA -0.210 53.671 54.000 -0.199 0.000 0.829 158 D CB 0.249 40.859 40.800 -0.318 0.000 0.993 158 D HN 0.074 nan 8.370 nan 0.000 0.497 159 L N 0.358 121.489 121.223 -0.153 0.000 2.013 159 L HA -0.227 4.212 4.340 0.165 0.000 0.212 159 L C 1.482 178.278 176.870 -0.125 0.000 1.073 159 L CA 1.458 56.210 54.840 -0.147 0.000 0.753 159 L CB 0.018 41.999 42.059 -0.131 0.000 0.890 159 L HN 0.105 nan 8.230 nan 0.000 0.432 160 D N -0.670 119.680 120.400 -0.085 0.000 2.116 160 D HA -0.272 4.467 4.640 0.165 0.000 0.193 160 D C 2.143 178.403 176.300 -0.066 0.000 0.998 160 D CA 1.510 55.472 54.000 -0.062 0.000 0.836 160 D CB -0.153 40.624 40.800 -0.037 0.000 0.951 160 D HN 0.313 nan 8.370 nan 0.000 0.449 161 R N 0.412 120.868 120.500 -0.073 0.000 2.073 161 R HA -0.113 4.327 4.340 0.165 0.000 0.234 161 R C 2.309 178.520 176.300 -0.149 0.000 1.134 161 R CA 0.898 56.971 56.100 -0.046 0.000 0.952 161 R CB -0.088 30.200 30.300 -0.021 0.000 0.850 161 R HN 0.079 nan 8.270 nan 0.000 0.433 162 I N 1.053 121.417 120.570 -0.345 0.000 2.286 162 I HA -0.161 4.108 4.170 0.165 0.000 0.248 162 I C 2.394 178.286 176.117 -0.375 0.000 1.115 162 I CA 1.411 62.255 61.300 -0.760 0.000 1.392 162 I CB -1.426 36.294 38.000 -0.467 0.000 1.065 162 I HN 0.284 nan 8.210 nan 0.000 0.418 163 A N 0.012 122.723 122.820 -0.181 0.000 2.066 163 A HA -0.079 4.340 4.320 0.165 0.000 0.218 163 A C 1.217 178.787 177.584 -0.022 0.000 1.157 163 A CA 0.272 52.241 52.037 -0.114 0.000 0.670 163 A CB -0.356 18.571 19.000 -0.123 0.000 0.804 163 A HN 0.359 nan 8.150 nan 0.000 0.453 164 Q N -0.128 119.685 119.800 0.021 0.000 2.304 164 Q HA 0.031 4.470 4.340 0.165 0.000 0.301 164 Q C -1.560 174.517 176.000 0.129 0.000 1.063 164 Q CA -1.293 54.554 55.803 0.073 0.000 0.947 164 Q CB -0.078 28.717 28.738 0.095 0.000 1.201 164 Q HN 0.195 nan 8.270 nan 0.000 0.389 165 P HA -0.154 nan 4.420 nan 0.000 0.216 165 P C 0.006 177.376 177.300 0.116 0.000 1.150 165 P CA 1.412 64.564 63.100 0.088 0.000 0.843 165 P CB 0.328 32.057 31.700 0.048 0.000 0.787 166 N N -2.417 116.349 118.700 0.109 0.000 2.320 166 N HA 0.057 4.896 4.740 0.165 0.000 0.237 166 N C -0.316 175.262 175.510 0.113 0.000 1.129 166 N CA -0.452 52.651 53.050 0.090 0.000 0.854 166 N CB -0.636 37.882 38.487 0.052 0.000 1.083 166 N HN 0.131 nan 8.380 nan 0.000 0.504 167 Y N 1.586 121.917 120.300 0.051 0.000 2.721 167 Y HA 0.100 4.748 4.550 0.163 0.000 0.329 167 Y C -0.342 175.569 175.900 0.017 0.000 1.211 167 Y CA -0.124 58.003 58.100 0.045 0.000 1.512 167 Y CB 0.134 38.646 38.460 0.086 0.000 1.249 167 Y HN 0.049 nan 8.280 nan 0.000 0.549 168 I N 9.620 129.850 120.570 -0.565 0.000 2.410 168 I HA 0.287 4.556 4.170 0.165 0.000 0.286 168 I C -2.332 173.330 176.117 -0.759 0.000 1.009 168 I CA -2.280 58.662 61.300 -0.596 0.000 1.111 168 I CB 1.675 39.535 38.000 -0.232 0.000 1.262 168 I HN 0.543 nan 8.210 nan 0.000 0.443 169 P HA 0.003 nan 4.420 nan 0.000 0.262 169 P C -0.021 177.191 177.300 -0.146 0.000 1.182 169 P CA 0.122 62.990 63.100 -0.387 0.000 0.761 169 P CB 0.351 31.927 31.700 -0.208 0.000 0.795 170 T N -0.238 114.306 114.554 -0.017 0.000 2.847 170 T HA 0.145 4.594 4.350 0.165 0.000 0.279 170 T C 1.251 175.911 174.700 -0.068 0.000 0.984 170 T CA -0.496 61.594 62.100 -0.016 0.000 0.988 170 T CB 0.694 69.588 68.868 0.043 0.000 1.040 170 T HN 0.347 nan 8.240 nan 0.000 0.528 171 Q N -0.162 119.583 119.800 -0.091 0.000 2.096 171 Q HA -0.229 4.210 4.340 0.165 0.000 0.204 171 Q C 2.299 178.175 176.000 -0.207 0.000 0.982 171 Q CA 1.920 57.615 55.803 -0.180 0.000 0.850 171 Q CB -0.296 28.364 28.738 -0.130 0.000 0.901 171 Q HN 0.793 nan 8.270 nan 0.000 0.422 172 Q N 1.221 120.950 119.800 -0.118 0.000 2.135 172 Q HA -0.187 4.252 4.340 0.165 0.000 0.204 172 Q C 1.276 177.182 176.000 -0.158 0.000 0.981 172 Q CA 1.792 57.508 55.803 -0.144 0.000 0.856 172 Q CB -0.112 28.597 28.738 -0.049 0.000 0.902 172 Q HN 0.304 nan 8.270 nan 0.000 0.425 173 D N -0.909 119.510 120.400 0.031 0.000 2.104 173 D HA -0.139 4.601 4.640 0.165 0.000 0.194 173 D C 1.894 178.206 176.300 0.019 0.000 0.994 173 D CA 1.559 55.681 54.000 0.203 0.000 0.830 173 D CB -0.281 40.711 40.800 0.320 0.000 0.959 173 D HN 0.193 nan 8.370 nan 0.000 0.452 174 V N 1.077 120.861 119.914 -0.218 0.000 2.295 174 V HA -0.220 4.000 4.120 0.165 0.000 0.246 174 V C 2.697 178.517 176.094 -0.456 0.000 1.049 174 V CA 1.165 63.150 62.300 -0.525 0.000 1.024 174 V CB -0.577 30.648 31.823 -0.998 0.000 0.648 174 V HN 0.178 nan 8.190 nan 0.000 0.447 175 L N -0.498 120.475 121.223 -0.417 0.000 2.079 175 L HA -0.173 4.267 4.340 0.165 0.000 0.210 175 L C 2.755 179.473 176.870 -0.253 0.000 1.081 175 L CA 1.403 56.045 54.840 -0.330 0.000 0.752 175 L CB -0.547 41.332 42.059 -0.300 0.000 0.896 175 L HN 0.231 nan 8.230 nan 0.000 0.433 176 R N -0.083 120.250 120.500 -0.278 0.000 2.235 176 R HA -0.004 4.435 4.340 0.165 0.000 0.213 176 R C 0.985 177.281 176.300 -0.006 0.000 1.059 176 R CA 0.729 56.654 56.100 -0.293 0.000 0.997 176 R CB -0.957 28.920 30.300 -0.705 0.000 0.884 176 R HN 0.463 nan 8.270 nan 0.000 0.462 177 T N 0.166 114.782 114.554 0.103 0.000 2.932 177 T HA 0.198 4.647 4.350 0.165 0.000 0.312 177 T C 0.210 174.980 174.700 0.117 0.000 1.071 177 T CA -0.610 61.606 62.100 0.193 0.000 1.128 177 T CB 1.139 70.113 68.868 0.177 0.000 0.984 177 T HN -0.060 nan 8.240 nan 0.000 0.549 178 R N 1.857 122.436 120.500 0.133 0.000 2.360 178 R HA 0.611 5.050 4.340 0.165 0.000 0.318 178 R C -1.882 174.470 176.300 0.086 0.000 0.950 178 R CA -1.011 55.146 56.100 0.095 0.000 0.837 178 R CB 0.675 31.033 30.300 0.097 0.000 1.165 178 R HN 0.608 nan 8.270 nan 0.000 0.458 179 V N 5.119 125.079 119.914 0.078 0.000 2.569 179 V HA 0.363 4.583 4.120 0.165 0.000 0.301 179 V C -0.417 175.712 176.094 0.059 0.000 1.044 179 V CA -1.051 61.289 62.300 0.067 0.000 0.874 179 V CB 1.854 33.721 31.823 0.074 0.000 1.002 179 V HN 0.745 nan 8.190 nan 0.000 0.424 180 K N 2.659 123.091 120.400 0.053 0.000 2.416 180 K HA 0.224 4.643 4.320 0.165 0.000 0.283 180 K C -0.082 176.548 176.600 0.050 0.000 1.037 180 K CA 0.107 56.425 56.287 0.051 0.000 0.995 180 K CB 0.471 33.002 32.500 0.050 0.000 0.938 180 K HN 0.744 nan 8.250 nan 0.000 0.475 181 T N 4.086 118.672 114.554 0.052 0.000 2.727 181 T HA 0.116 4.566 4.350 0.165 0.000 0.298 181 T C -0.462 174.271 174.700 0.055 0.000 0.942 181 T CA -0.561 61.571 62.100 0.052 0.000 0.997 181 T CB 0.616 69.517 68.868 0.055 0.000 0.917 181 T HN 0.679 nan 8.240 nan 0.000 0.487 182 T N 0.760 115.343 114.554 0.048 0.000 2.771 182 T HA 0.722 5.171 4.350 0.165 0.000 0.281 182 T C 0.440 175.165 174.700 0.042 0.000 0.982 182 T CA -0.475 61.653 62.100 0.047 0.000 0.978 182 T CB 1.198 70.089 68.868 0.039 0.000 0.930 182 T HN 1.025 nan 8.240 nan 0.000 0.447 183 G N 2.749 111.576 108.800 0.046 0.000 2.705 183 G HA2 -0.083 3.976 3.960 0.165 0.000 0.686 183 G HA3 -0.083 3.976 3.960 0.165 0.000 0.686 183 G C -0.459 174.470 174.900 0.048 0.000 1.285 183 G CA -0.904 44.214 45.100 0.030 0.000 0.800 183 G HN 1.047 nan 8.290 nan 0.000 0.611 184 I N 0.246 120.841 120.570 0.041 0.000 2.710 184 I HA 0.239 4.508 4.170 0.165 0.000 0.286 184 I C 0.937 177.112 176.117 0.097 0.000 1.181 184 I CA -0.124 61.225 61.300 0.082 0.000 1.430 184 I CB 0.663 38.702 38.000 0.065 0.000 1.367 184 I HN 0.358 nan 8.210 nan 0.000 0.577 185 V N 5.998 125.978 119.914 0.109 0.000 2.628 185 V HA 0.406 4.625 4.120 0.165 0.000 0.306 185 V C -0.141 175.978 176.094 0.041 0.000 1.045 185 V CA -0.641 61.699 62.300 0.066 0.000 0.905 185 V CB 1.805 33.652 31.823 0.040 0.000 0.997 185 V HN 0.786 nan 8.190 nan 0.000 0.436 186 E N 1.972 122.136 120.200 -0.061 0.000 2.266 186 E HA 0.688 5.137 4.350 0.165 0.000 0.268 186 E C -1.318 175.062 176.600 -0.365 0.000 0.879 186 E CA -0.435 55.774 56.400 -0.318 0.000 0.762 186 E CB 2.398 31.870 29.700 -0.379 0.000 1.199 186 E HN 0.685 nan 8.360 nan 0.000 0.422 187 T N 2.605 116.874 114.554 -0.475 0.000 2.933 187 T HA 0.362 4.811 4.350 0.165 0.000 0.305 187 T C -1.614 172.862 174.700 -0.373 0.000 1.092 187 T CA -0.642 61.268 62.100 -0.317 0.000 1.008 187 T CB 0.763 69.581 68.868 -0.083 0.000 1.102 187 T HN 0.466 nan 8.240 nan 0.000 0.469 188 H N 3.440 122.511 119.070 0.001 0.000 2.569 188 H HA 0.748 5.404 4.556 0.166 0.000 0.357 188 H C -0.616 174.782 175.328 0.116 0.000 1.153 188 H CA -0.528 55.491 56.048 -0.048 0.000 1.193 188 H CB 1.480 31.197 29.762 -0.075 0.000 1.602 188 H HN 0.695 nan 8.280 nan 0.000 0.523 189 F N -1.740 118.293 119.950 0.138 0.000 2.746 189 F HA 0.404 5.031 4.527 0.168 0.000 0.311 189 F C -1.327 174.568 175.800 0.158 0.000 1.135 189 F CA -0.893 57.149 58.000 0.070 0.000 0.954 189 F CB 0.829 39.818 39.000 -0.019 0.000 1.276 189 F HN 0.211 nan 8.300 nan 0.000 0.440 190 T N 3.152 117.889 114.554 0.305 0.000 2.824 190 T HA 0.677 5.126 4.350 0.165 0.000 0.280 190 T C -1.879 173.133 174.700 0.520 0.000 0.995 190 T CA -0.264 62.027 62.100 0.318 0.000 1.009 190 T CB 1.174 70.118 68.868 0.127 0.000 0.955 190 T HN 0.627 nan 8.240 nan 0.000 0.452 191 F N 3.100 123.273 119.950 0.373 0.000 2.630 191 F HA 0.370 4.997 4.527 0.167 0.000 0.325 191 F C -0.171 175.814 175.800 0.308 0.000 1.184 191 F CA -1.496 56.673 58.000 0.283 0.000 1.011 191 F CB 0.975 40.015 39.000 0.067 0.000 1.268 191 F HN 0.645 nan 8.300 nan 0.000 0.480 192 K N 4.716 125.008 120.400 -0.180 0.000 3.150 192 K HA -0.257 4.162 4.320 0.165 0.000 0.267 192 K C -0.187 176.382 176.600 -0.051 0.000 1.028 192 K CA 1.239 57.378 56.287 -0.246 0.000 0.753 192 K CB -1.154 31.038 32.500 -0.514 0.000 1.288 192 K HN 0.891 nan 8.250 nan 0.000 0.473 193 D N -1.294 119.137 120.400 0.052 0.000 3.079 193 D HA -0.183 4.556 4.640 0.165 0.000 0.214 193 D C -0.616 175.716 176.300 0.052 0.000 1.145 193 D CA 1.592 55.627 54.000 0.058 0.000 0.958 193 D CB -0.353 40.443 40.800 -0.007 0.000 1.117 193 D HN 0.399 nan 8.370 nan 0.000 0.416 194 L N 0.324 121.620 121.223 0.122 0.000 2.329 194 L HA 0.443 4.883 4.340 0.165 0.000 0.279 194 L C 0.265 177.242 176.870 0.178 0.000 1.014 194 L CA -0.782 54.053 54.840 -0.007 0.000 0.814 194 L CB 1.703 43.616 42.059 -0.243 0.000 1.257 194 L HN 0.068 nan 8.230 nan 0.000 0.424 195 H N 3.283 122.240 119.070 -0.187 0.000 2.690 195 H HA 0.294 4.949 4.556 0.165 0.000 0.289 195 H C -1.026 174.141 175.328 -0.268 0.000 1.089 195 H CA -0.650 55.321 56.048 -0.127 0.000 1.299 195 H CB 0.802 30.500 29.762 -0.106 0.000 1.405 195 H HN 0.297 nan 8.280 nan 0.000 0.463 196 F N 3.287 123.055 119.950 -0.303 0.000 2.404 196 F HA 0.215 4.843 4.527 0.168 0.000 0.345 196 F C 0.474 176.059 175.800 -0.357 0.000 1.110 196 F CA -0.726 56.983 58.000 -0.484 0.000 1.130 196 F CB 0.912 39.196 39.000 -1.193 0.000 1.129 196 F HN 0.262 nan 8.300 nan 0.000 0.500 197 K N 5.346 125.738 120.400 -0.014 0.000 2.464 197 K HA 0.337 4.756 4.320 0.165 0.000 0.252 197 K C -0.783 175.674 176.600 -0.240 0.000 1.000 197 K CA -0.291 55.953 56.287 -0.072 0.000 0.951 197 K CB 1.877 34.436 32.500 0.099 0.000 1.183 197 K HN 0.743 nan 8.250 nan 0.000 0.445 198 M N 3.523 122.902 119.600 -0.369 0.000 2.180 198 M HA 0.428 5.007 4.480 0.165 0.000 0.350 198 M C -1.438 174.589 176.300 -0.455 0.000 1.125 198 M CA -0.641 54.535 55.300 -0.207 0.000 1.031 198 M CB 0.530 33.145 32.600 0.026 0.000 1.623 198 M HN 0.340 nan 8.290 nan 0.000 0.451 199 F N 3.026 122.993 119.950 0.030 0.000 2.403 199 F HA 0.284 4.909 4.527 0.165 0.000 0.355 199 F C -0.035 175.775 175.800 0.017 0.000 1.119 199 F CA -0.915 57.090 58.000 0.008 0.000 1.007 199 F CB 0.968 39.969 39.000 0.002 0.000 1.194 199 F HN 0.454 nan 8.300 nan 0.000 0.443 200 D N 3.985 124.480 120.400 0.158 0.000 2.393 200 D HA 0.247 4.986 4.640 0.165 0.000 0.232 200 D C -0.841 175.540 176.300 0.134 0.000 1.192 200 D CA 0.015 54.082 54.000 0.111 0.000 0.882 200 D CB 0.933 41.772 40.800 0.064 0.000 1.038 200 D HN 0.176 nan 8.370 nan 0.000 0.499 201 V N 4.340 124.338 119.914 0.140 0.000 2.383 201 V HA 0.595 4.814 4.120 0.165 0.000 0.275 201 V C 1.354 177.546 176.094 0.164 0.000 1.036 201 V CA -0.474 61.927 62.300 0.168 0.000 0.889 201 V CB 1.152 33.085 31.823 0.183 0.000 0.985 201 V HN 0.597 nan 8.190 nan 0.000 0.459 202 G N 3.368 112.269 108.800 0.169 0.000 2.582 202 G HA2 0.474 4.533 3.960 0.165 0.000 0.232 202 G HA3 0.474 4.533 3.960 0.165 0.000 0.232 202 G C 0.764 175.780 174.900 0.194 0.000 1.458 202 G CA 0.022 45.212 45.100 0.150 0.000 1.062 202 G HN 0.935 nan 8.290 nan 0.000 0.566 203 G N -0.602 108.298 108.800 0.167 0.000 3.805 203 G HA2 0.384 4.443 3.960 0.165 0.000 0.290 203 G HA3 0.384 4.443 3.960 0.165 0.000 0.290 203 G C 0.448 175.465 174.900 0.195 0.000 1.077 203 G CA -0.195 45.012 45.100 0.179 0.000 0.852 203 G HN 0.694 nan 8.290 nan 0.000 0.531 204 Q N 0.016 119.946 119.800 0.217 0.000 2.312 204 Q HA 0.513 4.953 4.340 0.165 0.000 0.236 204 Q C -0.226 175.932 176.000 0.263 0.000 0.965 204 Q CA -0.508 55.403 55.803 0.180 0.000 0.894 204 Q CB 1.447 30.248 28.738 0.107 0.000 1.225 204 Q HN 0.087 nan 8.270 nan 0.000 0.478 205 R N 0.745 121.356 120.500 0.184 0.000 2.500 205 R HA 0.554 4.993 4.340 0.165 0.000 0.275 205 R C -0.660 175.694 176.300 0.090 0.000 1.051 205 R CA -0.222 56.008 56.100 0.216 0.000 1.088 205 R CB 1.403 31.789 30.300 0.144 0.000 1.063 205 R HN 0.692 nan 8.270 nan 0.000 0.511 206 S N 0.222 115.973 115.700 0.085 0.000 2.611 206 S HA 0.139 4.708 4.470 0.165 0.000 0.268 206 S C -1.346 173.178 174.600 -0.126 0.000 1.156 206 S CA -0.952 57.122 58.200 -0.210 0.000 0.817 206 S CB 1.841 64.595 63.200 -0.743 0.000 1.122 206 S HN 0.507 nan 8.310 nan 0.000 0.466 207 E N 0.583 120.683 120.200 -0.165 0.000 2.392 207 E HA 0.147 4.596 4.350 0.165 0.000 0.264 207 E C 0.642 177.223 176.600 -0.031 0.000 1.024 207 E CA -0.145 56.218 56.400 -0.063 0.000 0.903 207 E CB 0.574 30.233 29.700 -0.068 0.000 0.963 207 E HN 0.357 nan 8.360 nan 0.000 0.432 208 R N 1.701 122.249 120.500 0.080 0.000 2.139 208 R HA -0.177 4.263 4.340 0.165 0.000 0.243 208 R C 1.819 178.135 176.300 0.027 0.000 1.145 208 R CA 1.353 57.537 56.100 0.141 0.000 0.976 208 R CB 0.102 30.445 30.300 0.071 0.000 0.866 208 R HN 0.328 nan 8.270 nan 0.000 0.449 209 K N 0.577 120.939 120.400 -0.063 0.000 2.057 209 K HA -0.158 4.261 4.320 0.165 0.000 0.207 209 K C 1.838 178.252 176.600 -0.310 0.000 1.049 209 K CA 1.507 57.688 56.287 -0.177 0.000 0.931 209 K CB -0.164 32.294 32.500 -0.069 0.000 0.714 209 K HN 0.252 nan 8.250 nan 0.000 0.440 210 K N -0.399 119.890 120.400 -0.184 0.000 2.097 210 K HA -0.113 4.306 4.320 0.165 0.000 0.205 210 K C 2.203 178.701 176.600 -0.169 0.000 1.050 210 K CA 1.266 57.441 56.287 -0.187 0.000 0.938 210 K CB -0.177 32.135 32.500 -0.314 0.000 0.718 210 K HN 0.227 nan 8.250 nan 0.000 0.442 211 W N 1.106 122.377 121.300 -0.048 0.000 2.363 211 W HA -0.154 4.605 4.660 0.165 0.000 0.296 211 W C 1.825 178.395 176.519 0.085 0.000 1.212 211 W CA -0.142 57.240 57.345 0.063 0.000 1.260 211 W CB -0.022 29.557 29.460 0.199 0.000 1.131 211 W HN -0.011 nan 8.180 nan 0.000 0.530 212 I N -0.096 120.542 120.570 0.112 0.000 2.163 212 I HA -0.310 3.959 4.170 0.165 0.000 0.243 212 I C 2.129 178.213 176.117 -0.056 0.000 1.085 212 I CA 1.795 63.060 61.300 -0.058 0.000 1.347 212 I CB -1.814 36.009 38.000 -0.295 0.000 1.044 212 I HN 0.175 nan 8.210 nan 0.000 0.408 213 H N -0.862 118.231 119.070 0.039 0.000 2.495 213 H HA -0.062 4.593 4.556 0.165 0.000 0.287 213 H C 2.427 177.713 175.328 -0.070 0.000 1.033 213 H CA 1.026 57.061 56.048 -0.021 0.000 1.307 213 H CB -0.577 29.149 29.762 -0.058 0.000 1.401 213 H HN 0.392 nan 8.280 nan 0.000 0.555 214 C N 0.349 119.654 119.300 0.007 0.000 2.518 214 C HA -0.055 4.505 4.460 0.165 0.000 0.279 214 C C 2.384 177.278 174.990 -0.159 0.000 1.279 214 C CA 0.223 59.130 59.018 -0.186 0.000 1.703 214 C CB -1.490 26.131 27.740 -0.199 0.000 2.072 214 C HN 0.356 nan 8.230 nan 0.000 0.487 215 F N 1.152 121.184 119.950 0.136 0.000 2.811 215 F HA 0.229 4.854 4.527 0.164 0.000 0.301 215 F C 1.264 177.177 175.800 0.188 0.000 1.151 215 F CA 0.342 58.461 58.000 0.198 0.000 1.412 215 F CB -0.221 38.916 39.000 0.229 0.000 1.113 215 F HN 0.334 nan 8.300 nan 0.000 0.579 216 E N -0.173 120.177 120.200 0.250 0.000 2.277 216 E HA 0.364 4.813 4.350 0.165 0.000 0.274 216 E C 0.901 177.611 176.600 0.183 0.000 1.022 216 E CA 0.067 56.589 56.400 0.202 0.000 0.853 216 E CB 1.228 31.009 29.700 0.135 0.000 1.086 216 E HN 0.220 nan 8.360 nan 0.000 0.397 217 G N 1.518 110.434 108.800 0.193 0.000 2.249 217 G HA2 -0.255 3.804 3.960 0.165 0.000 0.273 217 G HA3 -0.255 3.804 3.960 0.165 0.000 0.273 217 G C 0.046 175.046 174.900 0.166 0.000 1.036 217 G CA 0.080 45.275 45.100 0.158 0.000 0.824 217 G HN 0.314 nan 8.290 nan 0.000 0.504 218 V N 0.905 120.950 119.914 0.218 0.000 2.368 218 V HA 0.304 4.524 4.120 0.165 0.000 0.266 218 V C 1.704 177.899 176.094 0.168 0.000 1.045 218 V CA 0.598 63.020 62.300 0.203 0.000 0.899 218 V CB 0.998 32.971 31.823 0.251 0.000 1.006 218 V HN 0.426 nan 8.190 nan 0.000 0.470 219 T N 3.227 117.854 114.554 0.121 0.000 2.857 219 T HA 0.210 4.659 4.350 0.165 0.000 0.266 219 T C 0.640 175.389 174.700 0.082 0.000 1.048 219 T CA 1.294 63.444 62.100 0.083 0.000 1.139 219 T CB 0.176 69.064 68.868 0.034 0.000 0.874 219 T HN 0.867 nan 8.240 nan 0.000 0.455 220 A N 0.188 123.061 122.820 0.088 0.000 2.589 220 A HA 0.710 5.129 4.320 0.165 0.000 0.296 220 A C -1.706 175.913 177.584 0.058 0.000 1.062 220 A CA -0.796 51.283 52.037 0.071 0.000 0.686 220 A CB 1.141 20.182 19.000 0.068 0.000 1.282 220 A HN 0.275 nan 8.150 nan 0.000 0.404 221 I N 1.884 122.468 120.570 0.023 0.000 2.436 221 I HA 0.429 4.698 4.170 0.165 0.000 0.289 221 I C -0.930 175.214 176.117 0.044 0.000 1.010 221 I CA -0.411 60.893 61.300 0.008 0.000 1.098 221 I CB 1.865 39.800 38.000 -0.108 0.000 1.266 221 I HN 0.507 nan 8.210 nan 0.000 0.434 222 I N 6.157 126.732 120.570 0.009 0.000 2.355 222 I HA 0.265 4.534 4.170 0.165 0.000 0.288 222 I C -0.853 175.269 176.117 0.009 0.000 0.999 222 I CA -0.505 60.727 61.300 -0.112 0.000 1.163 222 I CB 1.307 39.068 38.000 -0.398 0.000 1.316 222 I HN 0.385 nan 8.210 nan 0.000 0.454 223 F N 7.132 127.065 119.950 -0.028 0.000 2.404 223 F HA 0.441 5.070 4.527 0.170 0.000 0.354 223 F C -0.058 175.741 175.800 -0.001 0.000 1.122 223 F CA -0.709 57.323 58.000 0.054 0.000 1.080 223 F CB 0.620 39.766 39.000 0.242 0.000 1.131 223 F HN 0.363 nan 8.300 nan 0.000 0.471 224 C N 6.046 124.971 119.300 -0.625 0.000 2.330 224 C HA 0.739 5.298 4.460 0.165 0.000 0.344 224 C C -0.202 174.417 174.990 -0.619 0.000 1.273 224 C CA -0.890 57.873 59.018 -0.425 0.000 1.879 224 C CB 0.393 28.004 27.740 -0.216 0.000 2.376 224 C HN 0.586 nan 8.230 nan 0.000 0.534 225 V N 2.833 122.524 119.914 -0.372 0.000 2.604 225 V HA 0.653 4.872 4.120 0.165 0.000 0.305 225 V C 0.259 176.247 176.094 -0.177 0.000 1.043 225 V CA -0.432 61.686 62.300 -0.303 0.000 0.888 225 V CB 1.812 33.377 31.823 -0.430 0.000 0.995 225 V HN 0.996 nan 8.190 nan 0.000 0.429 226 A N 4.531 127.298 122.820 -0.089 0.000 2.650 226 A HA 0.502 4.921 4.320 0.165 0.000 0.320 226 A C 1.071 178.662 177.584 0.011 0.000 1.466 226 A CA -0.265 51.758 52.037 -0.025 0.000 1.099 226 A CB -0.232 18.774 19.000 0.010 0.000 1.136 226 A HN 0.930 nan 8.150 nan 0.000 0.532 227 L N 1.959 123.160 121.223 -0.038 0.000 2.089 227 L HA -0.260 4.180 4.340 0.165 0.000 0.213 227 L C 2.716 179.725 176.870 0.232 0.000 1.079 227 L CA 1.994 56.779 54.840 -0.091 0.000 0.758 227 L CB -0.257 41.603 42.059 -0.331 0.000 0.891 227 L HN 0.837 nan 8.230 nan 0.000 0.433 228 S N -2.008 113.881 115.700 0.316 0.000 2.595 228 S HA -0.117 4.453 4.470 0.165 0.000 0.235 228 S C 1.212 175.967 174.600 0.258 0.000 0.974 228 S CA 0.762 59.221 58.200 0.432 0.000 0.942 228 S CB -0.306 63.056 63.200 0.269 0.000 0.766 228 S HN 0.358 nan 8.310 nan 0.000 0.536 229 D N 1.223 121.739 120.400 0.195 0.000 2.347 229 D HA 0.043 4.782 4.640 0.165 0.000 0.213 229 D C 1.452 177.794 176.300 0.071 0.000 0.985 229 D CA 0.409 54.462 54.000 0.088 0.000 0.879 229 D CB -0.409 40.439 40.800 0.080 0.000 0.919 229 D HN 0.755 nan 8.370 nan 0.000 0.526 230 Y N 1.441 121.805 120.300 0.107 0.000 2.181 230 Y HA -0.223 4.421 4.550 0.158 0.000 0.284 230 Y C 1.266 177.209 175.900 0.072 0.000 1.179 230 Y CA 1.669 59.828 58.100 0.098 0.000 1.179 230 Y CB -0.683 37.897 38.460 0.200 0.000 0.973 230 Y HN -0.067 nan 8.280 nan 0.000 0.519 231 D N 0.133 120.047 120.400 -0.809 0.000 2.398 231 D HA 0.060 4.799 4.640 0.165 0.000 0.210 231 D C 0.104 176.236 176.300 -0.279 0.000 1.094 231 D CA -0.227 53.439 54.000 -0.557 0.000 0.839 231 D CB -0.695 39.632 40.800 -0.788 0.000 0.963 231 D HN 0.430 nan 8.370 nan 0.000 0.506 232 L N 1.674 122.773 121.223 -0.208 0.000 2.584 232 L HA 0.049 4.489 4.340 0.165 0.000 0.272 232 L C 0.883 177.708 176.870 -0.076 0.000 1.195 232 L CA -0.310 54.455 54.840 -0.126 0.000 0.920 232 L CB 0.782 42.794 42.059 -0.078 0.000 1.173 232 L HN -0.156 nan 8.230 nan 0.000 0.489 241 N N 1.495 120.215 118.700 0.034 0.000 2.530 241 N HA 0.317 5.156 4.740 0.165 0.000 0.277 241 N C 0.475 176.054 175.510 0.116 0.000 1.168 241 N CA 0.085 53.189 53.050 0.090 0.000 0.979 241 N CB 1.478 40.118 38.487 0.255 0.000 1.141 241 N HN 0.597 nan 8.380 nan 0.000 0.459 242 R N 1.590 122.140 120.500 0.084 0.000 2.096 242 R HA -0.136 4.303 4.340 0.165 0.000 0.235 242 R C 1.647 178.015 176.300 0.114 0.000 1.127 242 R CA 1.186 57.338 56.100 0.088 0.000 0.968 242 R CB -0.120 30.218 30.300 0.063 0.000 0.861 242 R HN 0.570 nan 8.270 nan 0.000 0.440 243 M N -0.460 119.198 119.600 0.097 0.000 2.175 243 M HA -0.111 4.468 4.480 0.165 0.000 0.264 243 M C 1.398 177.693 176.300 -0.008 0.000 1.063 243 M CA 1.849 57.197 55.300 0.079 0.000 1.119 243 M CB -0.158 32.435 32.600 -0.011 0.000 1.377 243 M HN 0.099 nan 8.290 nan 0.000 0.415 244 H N -0.358 118.709 119.070 -0.006 0.000 2.428 244 H HA -0.001 4.656 4.556 0.169 0.000 0.296 244 H C 1.955 177.296 175.328 0.022 0.000 1.062 244 H CA 1.481 57.512 56.048 -0.028 0.000 1.350 244 H CB 0.025 29.758 29.762 -0.049 0.000 1.403 244 H HN 0.362 nan 8.280 nan 0.000 0.533 245 E N 0.077 120.373 120.200 0.161 0.000 2.058 245 E HA -0.181 4.268 4.350 0.165 0.000 0.194 245 E C 2.405 179.113 176.600 0.181 0.000 0.997 245 E CA 1.078 57.563 56.400 0.141 0.000 0.801 245 E CB -0.446 29.332 29.700 0.129 0.000 0.746 245 E HN 0.285 nan 8.360 nan 0.000 0.450 246 S N 0.041 115.885 115.700 0.241 0.000 2.383 246 S HA -0.135 4.434 4.470 0.165 0.000 0.229 246 S C 2.042 176.906 174.600 0.440 0.000 1.030 246 S CA 1.213 59.673 58.200 0.432 0.000 1.002 246 S CB -0.083 63.401 63.200 0.473 0.000 0.829 246 S HN 0.159 nan 8.310 nan 0.000 0.467 247 M N 0.835 120.490 119.600 0.093 0.000 2.117 247 M HA -0.102 4.477 4.480 0.165 0.000 0.262 247 M C 2.323 178.600 176.300 -0.040 0.000 1.065 247 M CA 1.648 56.787 55.300 -0.269 0.000 1.114 247 M CB -0.363 31.912 32.600 -0.541 0.000 1.361 247 M HN 0.265 nan 8.290 nan 0.000 0.408 248 K N 0.553 120.961 120.400 0.014 0.000 2.032 248 K HA -0.216 4.203 4.320 0.165 0.000 0.209 248 K C 1.803 178.404 176.600 0.002 0.000 1.048 248 K CA 1.438 57.733 56.287 0.014 0.000 0.927 248 K CB -0.059 32.467 32.500 0.044 0.000 0.712 248 K HN 0.113 nan 8.250 nan 0.000 0.441 249 L N 0.524 121.784 121.223 0.062 0.000 1.994 249 L HA -0.142 4.297 4.340 0.165 0.000 0.208 249 L C 2.265 178.993 176.870 -0.235 0.000 1.071 249 L CA 1.586 56.437 54.840 0.019 0.000 0.745 249 L CB -1.056 41.162 42.059 0.265 0.000 0.892 249 L HN 0.211 nan 8.230 nan 0.000 0.431 250 F N 0.637 120.247 119.950 -0.568 0.000 2.161 250 F HA -0.268 4.366 4.527 0.177 0.000 0.300 250 F C 2.460 178.074 175.800 -0.310 0.000 1.089 250 F CA 1.786 59.351 58.000 -0.726 0.000 1.282 250 F CB -0.399 38.380 39.000 -0.368 0.000 1.010 250 F HN 0.252 nan 8.300 nan 0.000 0.485 251 D N -0.103 120.160 120.400 -0.228 0.000 2.106 251 D HA -0.222 4.517 4.640 0.165 0.000 0.191 251 D C 2.415 178.558 176.300 -0.263 0.000 0.997 251 D CA 2.027 55.886 54.000 -0.236 0.000 0.834 251 D CB -0.383 40.350 40.800 -0.111 0.000 0.956 251 D HN 0.427 nan 8.370 nan 0.000 0.448 252 S N -0.291 115.287 115.700 -0.203 0.000 2.419 252 S HA -0.104 4.465 4.470 0.165 0.000 0.233 252 S C 2.177 176.690 174.600 -0.147 0.000 1.016 252 S CA 0.531 58.637 58.200 -0.156 0.000 0.974 252 S CB -0.255 62.872 63.200 -0.122 0.000 0.786 252 S HN 0.226 nan 8.310 nan 0.000 0.492 253 I N 1.339 121.764 120.570 -0.242 0.000 2.206 253 I HA -0.050 4.220 4.170 0.165 0.000 0.239 253 I C 2.901 178.913 176.117 -0.174 0.000 1.078 253 I CA 0.642 61.840 61.300 -0.169 0.000 1.367 253 I CB -1.807 35.997 38.000 -0.326 0.000 1.078 253 I HN 0.494 nan 8.210 nan 0.000 0.413 254 C N 2.268 121.252 119.300 -0.527 0.000 2.401 254 C HA -0.170 4.390 4.460 0.165 0.000 0.276 254 C C 2.318 177.194 174.990 -0.190 0.000 1.233 254 C CA 1.238 59.972 59.018 -0.473 0.000 1.753 254 C CB -1.225 26.001 27.740 -0.857 0.000 2.029 254 C HN 0.507 nan 8.230 nan 0.000 0.478 255 N N 0.812 119.409 118.700 -0.171 0.000 2.322 255 N HA 0.032 4.871 4.740 0.165 0.000 0.194 255 N C -0.055 175.417 175.510 -0.063 0.000 1.126 255 N CA 0.112 53.103 53.050 -0.099 0.000 0.845 255 N CB -0.545 37.878 38.487 -0.107 0.000 0.976 255 N HN 0.605 nan 8.380 nan 0.000 0.475 256 N N 2.331 121.017 118.700 -0.024 0.000 2.442 256 N HA -0.020 4.820 4.740 0.165 0.000 0.265 256 N C 1.242 176.690 175.510 -0.104 0.000 1.138 256 N CA 0.051 53.056 53.050 -0.075 0.000 0.956 256 N CB 1.061 39.464 38.487 -0.140 0.000 1.067 256 N HN 0.235 nan 8.380 nan 0.000 0.474 257 K N 2.658 122.989 120.400 -0.115 0.000 2.127 257 K HA -0.165 4.254 4.320 0.165 0.000 0.208 257 K C 0.845 177.269 176.600 -0.293 0.000 1.047 257 K CA 1.384 57.561 56.287 -0.182 0.000 0.927 257 K CB -0.225 32.153 32.500 -0.204 0.000 0.716 257 K HN 0.499 nan 8.250 nan 0.000 0.450 258 W N -0.062 121.009 121.300 -0.382 0.000 3.204 258 W HA 0.140 4.899 4.660 0.164 0.000 0.249 258 W C 0.230 176.513 176.519 -0.394 0.000 1.322 258 W CA -0.157 56.934 57.345 -0.423 0.000 1.593 258 W CB 0.054 29.194 29.460 -0.534 0.000 1.122 258 W HN 0.019 nan 8.180 nan 0.000 0.710 259 F N -1.819 118.186 119.950 0.090 0.000 2.724 259 F HA 0.172 4.800 4.527 0.169 0.000 0.310 259 F C 1.792 177.604 175.800 0.021 0.000 1.107 259 F CA -0.570 57.473 58.000 0.071 0.000 1.218 259 F CB -0.853 38.178 39.000 0.051 0.000 1.042 259 F HN -0.342 nan 8.300 nan 0.000 0.540 260 T N -0.530 114.080 114.554 0.095 0.000 2.778 260 T HA -0.248 4.201 4.350 0.165 0.000 0.269 260 T C 1.354 176.087 174.700 0.055 0.000 1.050 260 T CA 2.148 64.264 62.100 0.028 0.000 1.137 260 T CB -0.147 68.677 68.868 -0.072 0.000 0.860 260 T HN 0.149 nan 8.240 nan 0.000 0.468 261 D N 0.347 120.793 120.400 0.077 0.000 2.440 261 D HA 0.116 4.855 4.640 0.165 0.000 0.216 261 D C -0.386 175.987 176.300 0.121 0.000 1.150 261 D CA -0.002 54.045 54.000 0.078 0.000 0.832 261 D CB 0.363 41.190 40.800 0.044 0.000 0.992 261 D HN 0.147 nan 8.370 nan 0.000 0.502 262 T N 0.006 114.663 114.554 0.172 0.000 2.829 262 T HA 0.340 4.789 4.350 0.165 0.000 0.282 262 T C -0.033 174.756 174.700 0.148 0.000 0.990 262 T CA -0.554 61.648 62.100 0.170 0.000 1.028 262 T CB 1.606 70.610 68.868 0.227 0.000 0.951 262 T HN -0.143 nan 8.240 nan 0.000 0.460 263 S N 3.641 119.419 115.700 0.131 0.000 2.488 263 S HA 0.205 4.774 4.470 0.165 0.000 0.278 263 S C 0.265 174.980 174.600 0.192 0.000 1.259 263 S CA -0.620 57.692 58.200 0.186 0.000 1.061 263 S CB -0.138 63.102 63.200 0.066 0.000 0.910 263 S HN 0.410 nan 8.310 nan 0.000 0.491 264 I N 4.875 125.605 120.570 0.268 0.000 2.304 264 I HA 0.358 4.627 4.170 0.165 0.000 0.291 264 I C 0.062 176.390 176.117 0.352 0.000 1.018 264 I CA -0.376 61.060 61.300 0.226 0.000 1.260 264 I CB 0.187 38.282 38.000 0.158 0.000 1.390 264 I HN 0.520 nan 8.210 nan 0.000 0.475 265 I N 6.887 127.631 120.570 0.289 0.000 2.406 265 I HA 0.298 4.567 4.170 0.165 0.000 0.290 265 I C -0.524 175.752 176.117 0.264 0.000 0.999 265 I CA -0.914 60.569 61.300 0.306 0.000 1.124 265 I CB 2.269 40.393 38.000 0.206 0.000 1.289 265 I HN 0.281 nan 8.210 nan 0.000 0.441 266 L N 7.237 128.608 121.223 0.247 0.000 2.265 266 L HA 0.488 4.928 4.340 0.165 0.000 0.289 266 L C -1.217 175.785 176.870 0.219 0.000 1.033 266 L CA 0.047 54.947 54.840 0.100 0.000 0.814 266 L CB 0.554 42.492 42.059 -0.201 0.000 1.203 266 L HN 0.253 nan 8.230 nan 0.000 0.423 267 F N 6.303 126.191 119.950 -0.105 0.000 2.334 267 F HA 0.354 4.996 4.527 0.191 0.000 0.365 267 F C 0.009 175.642 175.800 -0.279 0.000 1.124 267 F CA -0.892 57.031 58.000 -0.129 0.000 1.166 267 F CB 0.621 39.582 39.000 -0.064 0.000 1.355 267 F HN 0.284 nan 8.300 nan 0.000 0.532 268 L N 4.358 125.403 121.223 -0.298 0.000 2.401 268 L HA 0.147 4.586 4.340 0.165 0.000 0.283 268 L C 0.433 177.164 176.870 -0.231 0.000 1.151 268 L CA -0.194 54.386 54.840 -0.433 0.000 0.942 268 L CB -0.250 41.324 42.059 -0.810 0.000 1.283 268 L HN 0.457 nan 8.230 nan 0.000 0.442 269 N N 2.589 121.203 118.700 -0.143 0.000 2.447 269 N HA 0.212 5.051 4.740 0.165 0.000 0.271 269 N C 0.063 175.569 175.510 -0.008 0.000 1.226 269 N CA -0.377 52.636 53.050 -0.061 0.000 0.980 269 N CB 0.669 39.138 38.487 -0.030 0.000 1.206 269 N HN 0.318 nan 8.380 nan 0.000 0.558 270 K N -0.934 119.481 120.400 0.024 0.000 3.069 270 K HA -0.247 4.172 4.320 0.165 0.000 0.267 270 K C 0.585 177.284 176.600 0.165 0.000 1.082 270 K CA 0.953 57.284 56.287 0.073 0.000 0.782 270 K CB -1.174 31.372 32.500 0.077 0.000 1.230 270 K HN 0.711 nan 8.250 nan 0.000 0.488 271 K N 0.427 120.936 120.400 0.181 0.000 2.147 271 K HA -0.207 4.212 4.320 0.165 0.000 0.205 271 K C 1.386 178.145 176.600 0.264 0.000 1.049 271 K CA 1.962 58.454 56.287 0.342 0.000 0.936 271 K CB -0.088 32.634 32.500 0.370 0.000 0.722 271 K HN 0.382 nan 8.250 nan 0.000 0.446 272 D N 2.091 122.560 120.400 0.115 0.000 2.117 272 D HA -0.195 4.544 4.640 0.165 0.000 0.198 272 D C 2.116 178.463 176.300 0.079 0.000 0.982 272 D CA 1.056 55.078 54.000 0.037 0.000 0.828 272 D CB -0.464 40.336 40.800 -0.001 0.000 0.967 272 D HN 0.351 nan 8.370 nan 0.000 0.464 273 L N -0.894 120.405 121.223 0.126 0.000 2.109 273 L HA -0.035 4.404 4.340 0.165 0.000 0.207 273 L C 2.639 179.633 176.870 0.206 0.000 1.086 273 L CA 0.668 55.590 54.840 0.137 0.000 0.760 273 L CB -0.554 41.583 42.059 0.130 0.000 0.910 273 L HN -0.082 nan 8.230 nan 0.000 0.437 274 F N 1.496 121.533 119.950 0.145 0.000 2.095 274 F HA -0.274 4.289 4.527 0.060 0.000 0.298 274 F C 2.575 178.497 175.800 0.204 0.000 1.104 274 F CA 2.088 60.212 58.000 0.208 0.000 1.232 274 F CB -0.253 38.878 39.000 0.218 0.000 0.987 274 F HN 0.112 nan 8.300 nan 0.000 0.475 275 E N -0.227 120.054 120.200 0.134 0.000 2.118 275 E HA -0.245 4.204 4.350 0.165 0.000 0.195 275 E C 2.084 178.620 176.600 -0.105 0.000 0.992 275 E CA 1.537 57.910 56.400 -0.045 0.000 0.804 275 E CB -0.156 29.380 29.700 -0.274 0.000 0.741 275 E HN 0.384 nan 8.360 nan 0.000 0.458 276 E N 0.593 120.766 120.200 -0.046 0.000 2.072 276 E HA -0.126 4.323 4.350 0.165 0.000 0.190 276 E C 1.956 178.540 176.600 -0.028 0.000 0.982 276 E CA 0.951 57.337 56.400 -0.025 0.000 0.803 276 E CB -0.002 29.710 29.700 0.019 0.000 0.755 276 E HN 0.294 nan 8.360 nan 0.000 0.453 277 K N 0.345 120.736 120.400 -0.015 0.000 2.103 277 K HA -0.078 4.341 4.320 0.165 0.000 0.204 277 K C 2.107 178.713 176.600 0.010 0.000 1.052 277 K CA 0.519 56.822 56.287 0.028 0.000 0.945 277 K CB -0.137 32.447 32.500 0.141 0.000 0.722 277 K HN 0.002 nan 8.250 nan 0.000 0.443 278 I N 2.249 122.701 120.570 -0.196 0.000 2.567 278 I HA -0.232 4.038 4.170 0.165 0.000 0.257 278 I C 1.400 177.456 176.117 -0.101 0.000 1.184 278 I CA 1.489 62.629 61.300 -0.266 0.000 1.451 278 I CB -0.039 37.564 38.000 -0.662 0.000 1.089 278 I HN 0.024 nan 8.210 nan 0.000 0.441 279 K N -0.102 120.256 120.400 -0.071 0.000 2.211 279 K HA -0.117 4.302 4.320 0.165 0.000 0.203 279 K C 1.694 178.291 176.600 -0.005 0.000 1.050 279 K CA 1.190 57.459 56.287 -0.030 0.000 0.945 279 K CB 0.028 32.513 32.500 -0.025 0.000 0.732 279 K HN 0.339 nan 8.250 nan 0.000 0.451 280 K N -0.916 119.487 120.400 0.005 0.000 2.474 280 K HA 0.113 4.532 4.320 0.165 0.000 0.204 280 K C 0.172 176.793 176.600 0.034 0.000 1.220 280 K CA -0.041 56.255 56.287 0.014 0.000 0.966 280 K CB 1.321 33.822 32.500 0.002 0.000 1.049 280 K HN -0.177 nan 8.250 nan 0.000 0.554 281 S N 3.170 118.911 115.700 0.068 0.000 2.498 281 S HA 0.314 4.883 4.470 0.165 0.000 0.324 281 S C -2.668 172.069 174.600 0.228 0.000 1.071 281 S CA -2.016 56.249 58.200 0.108 0.000 1.113 281 S CB 0.740 63.970 63.200 0.050 0.000 0.976 281 S HN -0.052 nan 8.310 nan 0.000 0.462 282 P HA 0.056 nan 4.420 nan 0.000 0.271 282 P C 0.886 178.386 177.300 0.333 0.000 1.216 282 P CA -0.478 62.748 63.100 0.210 0.000 0.776 282 P CB 0.773 32.563 31.700 0.151 0.000 0.881 283 L N 4.098 125.472 121.223 0.251 0.000 2.261 283 L HA -0.151 4.289 4.340 0.165 0.000 0.216 283 L C 2.272 179.336 176.870 0.324 0.000 1.114 283 L CA 2.505 57.483 54.840 0.230 0.000 0.777 283 L CB -1.577 40.396 42.059 -0.143 0.000 0.910 283 L HN 0.485 nan 8.230 nan 0.000 0.440 284 T N -3.412 111.326 114.554 0.307 0.000 2.849 284 T HA -0.215 4.234 4.350 0.165 0.000 0.270 284 T C 1.960 176.793 174.700 0.221 0.000 1.066 284 T CA 1.597 63.863 62.100 0.277 0.000 1.130 284 T CB -0.800 68.192 68.868 0.206 0.000 0.864 284 T HN 0.414 nan 8.240 nan 0.000 0.481 285 I N 0.520 121.213 120.570 0.205 0.000 2.335 285 I HA -0.157 4.112 4.170 0.165 0.000 0.251 285 I C 2.914 179.102 176.117 0.119 0.000 1.129 285 I CA 1.101 62.479 61.300 0.130 0.000 1.402 285 I CB -0.413 37.637 38.000 0.082 0.000 1.069 285 I HN 0.501 nan 8.210 nan 0.000 0.424 286 C N -0.308 119.102 119.300 0.184 0.000 2.541 286 C HA 0.008 4.567 4.460 0.165 0.000 0.284 286 C C 0.876 175.849 174.990 -0.029 0.000 1.341 286 C CA -0.079 58.972 59.018 0.055 0.000 1.732 286 C CB -0.398 27.383 27.740 0.068 0.000 2.126 286 C HN 0.336 nan 8.230 nan 0.000 0.505 287 Y N 2.006 122.482 120.300 0.293 0.000 2.712 287 Y HA 0.359 5.004 4.550 0.158 0.000 0.328 287 Y C -1.535 174.514 175.900 0.249 0.000 0.995 287 Y CA -2.397 55.890 58.100 0.311 0.000 1.283 287 Y CB 0.553 39.243 38.460 0.382 0.000 1.092 287 Y HN 0.297 nan 8.280 nan 0.000 0.519 288 P HA -0.212 nan 4.420 nan 0.000 0.223 288 P C 0.879 178.294 177.300 0.192 0.000 1.144 288 P CA 1.464 64.686 63.100 0.203 0.000 0.783 288 P CB 0.510 32.288 31.700 0.130 0.000 0.771 289 E N -0.587 119.758 120.200 0.242 0.000 2.447 289 E HA -0.119 4.330 4.350 0.165 0.000 0.195 289 E C 0.456 177.144 176.600 0.148 0.000 1.028 289 E CA -0.451 56.056 56.400 0.179 0.000 0.876 289 E CB -1.257 28.557 29.700 0.190 0.000 0.885 289 E HN 0.220 nan 8.360 nan 0.000 0.500 290 Y N 1.918 122.237 120.300 0.031 0.000 2.805 290 Y HA 0.158 4.812 4.550 0.173 0.000 0.331 290 Y C 0.936 176.735 175.900 -0.168 0.000 1.241 290 Y CA 0.504 58.462 58.100 -0.237 0.000 1.546 290 Y CB 0.734 39.004 38.460 -0.316 0.000 1.248 290 Y HN 0.069 nan 8.280 nan 0.000 0.559 291 A N 5.060 127.398 122.820 -0.804 0.000 2.508 291 A HA 0.419 4.839 4.320 0.165 0.000 0.257 291 A C 1.092 178.207 177.584 -0.780 0.000 1.226 291 A CA 0.285 51.960 52.037 -0.604 0.000 0.947 291 A CB -0.592 18.232 19.000 -0.294 0.000 1.079 291 A HN 0.919 nan 8.150 nan 0.000 0.531 292 G N 0.260 108.147 108.800 -1.521 0.000 2.553 292 G HA2 0.410 4.470 3.960 0.165 0.000 0.278 292 G HA3 0.410 4.470 3.960 0.165 0.000 0.278 292 G C 0.535 175.182 174.900 -0.422 0.000 1.349 292 G CA 0.460 45.070 45.100 -0.817 0.000 1.037 292 G HN 0.722 nan 8.290 nan 0.000 0.508 293 S N -1.301 114.355 115.700 -0.074 0.000 2.669 293 S HA 0.243 4.812 4.470 0.165 0.000 0.270 293 S C 0.409 175.097 174.600 0.147 0.000 1.225 293 S CA -0.763 57.451 58.200 0.023 0.000 0.991 293 S CB 1.281 64.489 63.200 0.014 0.000 0.987 293 S HN 0.413 nan 8.310 nan 0.000 0.552 294 N N 1.662 120.418 118.700 0.093 0.000 2.455 294 N HA 0.157 4.997 4.740 0.165 0.000 0.258 294 N C -0.134 175.392 175.510 0.027 0.000 1.158 294 N CA 0.040 53.136 53.050 0.077 0.000 0.893 294 N CB 0.116 38.637 38.487 0.057 0.000 1.173 294 N HN 0.832 nan 8.380 nan 0.000 0.503 295 T N -2.783 111.796 114.554 0.042 0.000 2.882 295 T HA 0.072 4.522 4.350 0.165 0.000 0.287 295 T C 1.352 176.077 174.700 0.043 0.000 1.014 295 T CA -0.606 61.518 62.100 0.041 0.000 1.049 295 T CB 1.265 70.160 68.868 0.046 0.000 1.001 295 T HN 0.203 nan 8.240 nan 0.000 0.525 296 Y N 1.667 121.936 120.300 -0.053 0.000 2.097 296 Y HA -0.157 4.466 4.550 0.122 0.000 0.282 296 Y C 2.213 178.140 175.900 0.046 0.000 1.152 296 Y CA 2.091 60.174 58.100 -0.028 0.000 1.136 296 Y CB -0.550 37.888 38.460 -0.037 0.000 0.975 296 Y HN 0.769 nan 8.280 nan 0.000 0.498 297 E N 0.588 120.744 120.200 -0.074 0.000 2.038 297 E HA -0.216 4.233 4.350 0.165 0.000 0.195 297 E C 2.231 178.739 176.600 -0.155 0.000 1.000 297 E CA 1.917 58.206 56.400 -0.186 0.000 0.803 297 E CB -0.375 29.308 29.700 -0.029 0.000 0.750 297 E HN 0.633 nan 8.360 nan 0.000 0.448 298 E N -0.230 119.948 120.200 -0.036 0.000 2.047 298 E HA -0.155 4.294 4.350 0.165 0.000 0.191 298 E C 2.067 178.695 176.600 0.048 0.000 0.987 298 E CA 0.880 57.305 56.400 0.041 0.000 0.799 298 E CB -0.141 29.627 29.700 0.113 0.000 0.752 298 E HN 0.256 nan 8.360 nan 0.000 0.449 299 A N 1.343 124.168 122.820 0.009 0.000 1.908 299 A HA -0.187 4.232 4.320 0.165 0.000 0.218 299 A C 2.351 179.922 177.584 -0.022 0.000 1.181 299 A CA 1.976 53.981 52.037 -0.052 0.000 0.627 299 A CB -0.670 18.348 19.000 0.029 0.000 0.818 299 A HN 0.342 nan 8.150 nan 0.000 0.445 300 A N -0.282 122.479 122.820 -0.098 0.000 1.902 300 A HA 0.179 4.598 4.320 0.165 0.000 0.217 300 A C 2.509 180.071 177.584 -0.037 0.000 1.181 300 A CA 2.068 53.979 52.037 -0.209 0.000 0.623 300 A CB -1.009 17.615 19.000 -0.627 0.000 0.818 300 A HN 1.086 nan 8.150 nan 0.000 0.443 301 A N -1.609 121.171 122.820 -0.066 0.000 1.933 301 A HA -0.105 4.314 4.320 0.165 0.000 0.218 301 A C 2.134 179.753 177.584 0.059 0.000 1.175 301 A CA 1.676 53.730 52.037 0.029 0.000 0.628 301 A CB -0.785 18.221 19.000 0.010 0.000 0.814 301 A HN 0.668 nan 8.150 nan 0.000 0.444 302 Y N 0.556 120.807 120.300 -0.081 0.000 2.114 302 Y HA -0.199 4.446 4.550 0.159 0.000 0.284 302 Y C 2.095 177.882 175.900 -0.188 0.000 1.143 302 Y CA 1.796 59.818 58.100 -0.131 0.000 1.135 302 Y CB -0.326 37.998 38.460 -0.227 0.000 0.980 302 Y HN 0.273 nan 8.280 nan 0.000 0.499 303 I N 0.251 120.751 120.570 -0.117 0.000 2.151 303 I HA -0.414 3.856 4.170 0.165 0.000 0.243 303 I C 2.620 178.713 176.117 -0.039 0.000 1.080 303 I CA 2.037 63.281 61.300 -0.094 0.000 1.339 303 I CB -0.648 37.317 38.000 -0.059 0.000 1.039 303 I HN 0.372 nan 8.210 nan 0.000 0.409 304 Q N 0.374 120.138 119.800 -0.060 0.000 2.096 304 Q HA -0.302 4.138 4.340 0.165 0.000 0.204 304 Q C 2.539 178.506 176.000 -0.056 0.000 0.982 304 Q CA 2.421 58.177 55.803 -0.079 0.000 0.850 304 Q CB -0.338 28.417 28.738 0.030 0.000 0.901 304 Q HN 0.640 nan 8.270 nan 0.000 0.422 305 C N 0.737 119.972 119.300 -0.110 0.000 2.429 305 C HA -0.109 4.450 4.460 0.165 0.000 0.277 305 C C 2.694 177.566 174.990 -0.196 0.000 1.262 305 C CA 1.067 59.996 59.018 -0.148 0.000 1.733 305 C CB -0.757 26.866 27.740 -0.194 0.000 2.010 305 C HN 0.607 nan 8.230 nan 0.000 0.483 306 Q N -0.172 119.432 119.800 -0.327 0.000 2.096 306 Q HA -0.126 4.313 4.340 0.165 0.000 0.204 306 Q C 1.900 177.804 176.000 -0.161 0.000 0.982 306 Q CA 1.776 57.383 55.803 -0.327 0.000 0.850 306 Q CB -0.762 27.682 28.738 -0.490 0.000 0.901 306 Q HN 0.763 nan 8.270 nan 0.000 0.422 307 F N 1.327 121.180 119.950 -0.162 0.000 2.128 307 F HA -0.078 4.558 4.527 0.180 0.000 0.295 307 F C 2.283 178.092 175.800 0.015 0.000 1.100 307 F CA 1.049 58.984 58.000 -0.109 0.000 1.260 307 F CB -0.193 38.600 39.000 -0.345 0.000 1.009 307 F HN 0.140 nan 8.300 nan 0.000 0.476 308 E N -0.085 120.198 120.200 0.140 0.000 2.153 308 E HA -0.210 4.239 4.350 0.165 0.000 0.194 308 E C 1.486 178.135 176.600 0.081 0.000 0.988 308 E CA 1.288 57.761 56.400 0.122 0.000 0.811 308 E CB -0.293 29.426 29.700 0.032 0.000 0.746 308 E HN 0.362 nan 8.360 nan 0.000 0.466 309 D N 0.828 121.240 120.400 0.020 0.000 2.263 309 D HA -0.107 4.633 4.640 0.165 0.000 0.208 309 D C 1.866 178.169 176.300 0.005 0.000 0.971 309 D CA 0.590 54.585 54.000 -0.009 0.000 0.867 309 D CB -0.098 40.669 40.800 -0.054 0.000 0.929 309 D HN 0.179 nan 8.370 nan 0.000 0.492 310 L N 0.184 121.429 121.223 0.035 0.000 2.265 310 L HA -0.117 4.322 4.340 0.165 0.000 0.215 310 L C 0.954 177.822 176.870 -0.003 0.000 1.117 310 L CA 0.138 54.989 54.840 0.019 0.000 0.782 310 L CB -0.533 41.561 42.059 0.059 0.000 0.914 310 L HN -0.040 nan 8.230 nan 0.000 0.441 311 N N 1.374 120.089 118.700 0.026 0.000 2.427 311 N HA -0.056 4.783 4.740 0.165 0.000 0.269 311 N C 0.521 176.017 175.510 -0.023 0.000 1.235 311 N CA 0.550 53.592 53.050 -0.012 0.000 0.934 311 N CB 0.608 39.106 38.487 0.017 0.000 1.121 311 N HN 0.083 nan 8.380 nan 0.000 0.480 312 K N 2.739 123.115 120.400 -0.039 0.000 2.444 312 K HA 0.153 4.572 4.320 0.165 0.000 0.193 312 K C 0.158 176.739 176.600 -0.032 0.000 1.024 312 K CA 0.396 56.662 56.287 -0.034 0.000 1.077 312 K CB 0.484 32.960 32.500 -0.041 0.000 0.833 312 K HN 0.388 nan 8.250 nan 0.000 0.517 313 R N 0.429 120.910 120.500 -0.032 0.000 2.718 313 R HA 0.163 4.602 4.340 0.165 0.000 0.307 313 R C 0.146 176.430 176.300 -0.026 0.000 1.244 313 R CA -0.117 55.966 56.100 -0.029 0.000 1.348 313 R CB 0.470 30.750 30.300 -0.033 0.000 1.304 313 R HN 0.017 nan 8.270 nan 0.000 0.663 314 K N 0.758 121.144 120.400 -0.023 0.000 2.160 314 K HA -0.213 4.206 4.320 0.165 0.000 0.206 314 K C 1.074 177.660 176.600 -0.025 0.000 1.047 314 K CA 2.298 58.572 56.287 -0.023 0.000 0.930 314 K CB 0.082 32.571 32.500 -0.019 0.000 0.720 314 K HN 0.358 nan 8.250 nan 0.000 0.450 315 D N -1.006 119.382 120.400 -0.021 0.000 2.277 315 D HA -0.086 4.653 4.640 0.165 0.000 0.208 315 D C 1.362 177.651 176.300 -0.018 0.000 0.962 315 D CA 1.076 55.065 54.000 -0.018 0.000 0.865 315 D CB -0.106 40.684 40.800 -0.016 0.000 0.939 315 D HN -0.033 nan 8.370 nan 0.000 0.510 316 T N -1.274 113.268 114.554 -0.020 0.000 3.045 316 T HA 0.090 4.539 4.350 0.165 0.000 0.239 316 T C 0.620 175.311 174.700 -0.014 0.000 1.008 316 T CA 0.032 62.121 62.100 -0.017 0.000 1.143 316 T CB 0.324 69.179 68.868 -0.022 0.000 0.894 316 T HN 0.000 nan 8.240 nan 0.000 0.451 317 K N 2.038 122.426 120.400 -0.020 0.000 2.159 317 K HA 0.355 4.775 4.320 0.165 0.000 0.266 317 K C -0.840 175.731 176.600 -0.048 0.000 0.975 317 K CA -0.428 55.848 56.287 -0.017 0.000 0.865 317 K CB 1.371 33.866 32.500 -0.009 0.000 1.087 317 K HN 0.070 nan 8.250 nan 0.000 0.446 318 E N 4.602 124.749 120.200 -0.087 0.000 2.191 318 E HA 0.253 4.702 4.350 0.165 0.000 0.274 318 E C -0.719 175.691 176.600 -0.316 0.000 0.948 318 E CA -0.875 55.391 56.400 -0.224 0.000 0.802 318 E CB 0.908 30.409 29.700 -0.332 0.000 1.137 318 E HN 0.437 nan 8.360 nan 0.000 0.397 319 I N 3.957 124.362 120.570 -0.276 0.000 2.392 319 I HA 0.177 4.446 4.170 0.165 0.000 0.295 319 I C -0.712 175.202 176.117 -0.339 0.000 0.985 319 I CA -0.600 60.610 61.300 -0.150 0.000 1.221 319 I CB 0.624 38.658 38.000 0.056 0.000 1.366 319 I HN 0.543 nan 8.210 nan 0.000 0.467 320 Y N 3.792 124.134 120.300 0.070 0.000 2.595 320 Y HA 0.297 4.944 4.550 0.162 0.000 0.336 320 Y C 0.727 176.593 175.900 -0.057 0.000 0.996 320 Y CA -0.493 57.615 58.100 0.014 0.000 1.260 320 Y CB 0.808 39.329 38.460 0.103 0.000 1.108 320 Y HN 0.411 nan 8.280 nan 0.000 0.509 321 T N 3.863 118.346 114.554 -0.117 0.000 2.845 321 T HA 0.375 4.824 4.350 0.165 0.000 0.288 321 T C -0.515 173.914 174.700 -0.453 0.000 0.980 321 T CA -0.567 61.402 62.100 -0.219 0.000 1.071 321 T CB 0.444 69.168 68.868 -0.241 0.000 0.941 321 T HN 0.473 nan 8.240 nan 0.000 0.487 322 H N 1.172 120.191 119.070 -0.084 0.000 2.806 322 H HA 0.351 5.001 4.556 0.157 0.000 0.367 322 H C -1.207 173.920 175.328 -0.334 0.000 1.136 322 H CA -0.773 55.225 56.048 -0.084 0.000 1.178 322 H CB 1.386 31.105 29.762 -0.072 0.000 1.718 322 H HN 0.473 nan 8.280 nan 0.000 0.540 323 F N 1.843 121.807 119.950 0.024 0.000 2.404 323 F HA 0.298 4.889 4.527 0.106 0.000 0.354 323 F C 0.949 176.704 175.800 -0.075 0.000 1.122 323 F CA -0.405 57.576 58.000 -0.033 0.000 1.080 323 F CB 1.518 40.533 39.000 0.025 0.000 1.131 323 F HN 0.366 nan 8.300 nan 0.000 0.471 324 T N -0.714 113.815 114.554 -0.043 0.000 2.930 324 T HA 0.508 4.957 4.350 0.165 0.000 0.290 324 T C -1.114 173.559 174.700 -0.046 0.000 1.052 324 T CA -0.937 61.089 62.100 -0.124 0.000 1.017 324 T CB 1.697 70.327 68.868 -0.396 0.000 1.137 324 T HN 0.662 nan 8.240 nan 0.000 0.511 325 C N 2.221 121.486 119.300 -0.058 0.000 2.647 325 C HA 0.760 5.320 4.460 0.165 0.000 0.273 325 C C 1.835 176.784 174.990 -0.068 0.000 1.088 325 C CA -0.057 58.936 59.018 -0.043 0.000 1.529 325 C CB -1.379 26.338 27.740 -0.038 0.000 1.810 325 C HN 1.123 nan 8.230 nan 0.000 0.422 326 A N 3.144 125.927 122.820 -0.062 0.000 2.042 326 A HA -0.177 4.242 4.320 0.165 0.000 0.222 326 A C 2.111 179.642 177.584 -0.088 0.000 1.167 326 A CA 2.726 54.729 52.037 -0.057 0.000 0.649 326 A CB -0.619 18.365 19.000 -0.027 0.000 0.809 326 A HN 1.109 nan 8.150 nan 0.000 0.457 327 T N -2.897 111.593 114.554 -0.107 0.000 3.113 327 T HA 0.052 4.502 4.350 0.165 0.000 0.256 327 T C 0.499 175.116 174.700 -0.138 0.000 1.131 327 T CA 0.553 62.563 62.100 -0.149 0.000 1.074 327 T CB -0.101 68.649 68.868 -0.197 0.000 0.944 327 T HN 0.345 nan 8.240 nan 0.000 0.516 328 D N 2.454 122.790 120.400 -0.106 0.000 2.456 328 D HA 0.133 4.873 4.640 0.165 0.000 0.219 328 D C 1.437 177.685 176.300 -0.087 0.000 1.126 328 D CA 0.006 53.952 54.000 -0.091 0.000 0.890 328 D CB 1.377 42.134 40.800 -0.072 0.000 1.025 328 D HN 0.214 nan 8.370 nan 0.000 0.511 329 T N 2.286 116.781 114.554 -0.099 0.000 2.803 329 T HA -0.218 4.231 4.350 0.165 0.000 0.269 329 T C 1.656 176.307 174.700 -0.081 0.000 1.052 329 T CA 1.534 63.570 62.100 -0.107 0.000 1.136 329 T CB -0.053 68.740 68.868 -0.125 0.000 0.864 329 T HN 0.409 nan 8.240 nan 0.000 0.467 330 K N 0.653 121.018 120.400 -0.059 0.000 2.097 330 K HA -0.119 4.300 4.320 0.165 0.000 0.206 330 K C 2.482 179.089 176.600 0.012 0.000 1.049 330 K CA 1.538 57.809 56.287 -0.027 0.000 0.933 330 K CB -0.353 32.129 32.500 -0.030 0.000 0.717 330 K HN 0.562 nan 8.250 nan 0.000 0.442 331 N N 0.163 118.858 118.700 -0.009 0.000 2.207 331 N HA -0.116 4.724 4.740 0.165 0.000 0.182 331 N C 1.685 177.219 175.510 0.041 0.000 1.020 331 N CA 0.974 54.036 53.050 0.019 0.000 0.858 331 N CB 0.195 38.667 38.487 -0.026 0.000 0.991 331 N HN 0.020 nan 8.380 nan 0.000 0.427 332 V N 1.568 121.471 119.914 -0.018 0.000 2.427 332 V HA -0.203 4.016 4.120 0.165 0.000 0.248 332 V C 2.635 178.745 176.094 0.027 0.000 1.051 332 V CA 1.681 63.968 62.300 -0.021 0.000 1.048 332 V CB -0.685 31.102 31.823 -0.060 0.000 0.666 332 V HN 0.428 nan 8.190 nan 0.000 0.456 333 Q N -0.392 119.406 119.800 -0.005 0.000 2.020 333 Q HA -0.251 4.189 4.340 0.165 0.000 0.202 333 Q C 2.210 178.260 176.000 0.083 0.000 0.982 333 Q CA 2.291 58.086 55.803 -0.014 0.000 0.838 333 Q CB -0.311 28.387 28.738 -0.066 0.000 0.899 333 Q HN 0.574 nan 8.270 nan 0.000 0.423 334 F N 0.518 120.466 119.950 -0.004 0.000 2.065 334 F HA -0.259 4.366 4.527 0.164 0.000 0.298 334 F C 1.980 177.785 175.800 0.008 0.000 1.112 334 F CA 1.750 59.760 58.000 0.017 0.000 1.212 334 F CB -0.498 38.504 39.000 0.003 0.000 0.975 334 F HN -0.047 nan 8.300 nan 0.000 0.476 335 V N -0.240 119.711 119.914 0.062 0.000 2.407 335 V HA -0.293 3.926 4.120 0.165 0.000 0.248 335 V C 2.178 178.176 176.094 -0.160 0.000 1.055 335 V CA 2.015 64.217 62.300 -0.162 0.000 1.049 335 V CB -0.893 30.801 31.823 -0.215 0.000 0.662 335 V HN 0.448 nan 8.190 nan 0.000 0.455 336 F N 1.087 120.978 119.950 -0.099 0.000 2.206 336 F HA -0.134 4.489 4.527 0.159 0.000 0.298 336 F C 2.335 178.142 175.800 0.012 0.000 1.090 336 F CA 1.815 59.801 58.000 -0.023 0.000 1.323 336 F CB -0.331 38.639 39.000 -0.049 0.000 1.028 336 F HN 0.265 nan 8.300 nan 0.000 0.492 337 D N 0.313 120.732 120.400 0.032 0.000 2.123 337 D HA -0.219 4.520 4.640 0.165 0.000 0.196 337 D C 2.160 178.393 176.300 -0.112 0.000 0.992 337 D CA 1.435 55.497 54.000 0.104 0.000 0.833 337 D CB -0.106 40.724 40.800 0.050 0.000 0.954 337 D HN 0.352 nan 8.370 nan 0.000 0.455 338 A N 0.492 123.141 122.820 -0.285 0.000 1.933 338 A HA -0.091 4.328 4.320 0.165 0.000 0.218 338 A C 2.659 180.139 177.584 -0.174 0.000 1.175 338 A CA 1.367 53.256 52.037 -0.247 0.000 0.628 338 A CB -0.716 18.114 19.000 -0.284 0.000 0.814 338 A HN 0.241 nan 8.150 nan 0.000 0.444 339 V N -0.426 119.336 119.914 -0.253 0.000 2.427 339 V HA -0.201 4.018 4.120 0.165 0.000 0.248 339 V C 2.724 178.659 176.094 -0.264 0.000 1.051 339 V CA 2.396 64.549 62.300 -0.246 0.000 1.048 339 V CB -1.113 30.526 31.823 -0.307 0.000 0.666 339 V HN 0.596 nan 8.190 nan 0.000 0.456 340 T N -0.370 114.003 114.554 -0.302 0.000 2.746 340 T HA -0.191 4.258 4.350 0.165 0.000 0.267 340 T C 1.663 176.321 174.700 -0.070 0.000 1.039 340 T CA 1.676 63.720 62.100 -0.093 0.000 1.142 340 T CB -0.367 68.555 68.868 0.091 0.000 0.866 340 T HN 0.475 nan 8.240 nan 0.000 0.444 341 D N 0.637 120.982 120.400 -0.092 0.000 2.117 341 D HA -0.065 4.675 4.640 0.165 0.000 0.197 341 D C 2.145 178.392 176.300 -0.088 0.000 0.987 341 D CA 0.613 54.565 54.000 -0.080 0.000 0.829 341 D CB -0.623 40.136 40.800 -0.068 0.000 0.961 341 D HN 0.181 nan 8.370 nan 0.000 0.460 342 V N 0.780 120.615 119.914 -0.131 0.000 2.759 342 V HA -0.153 4.066 4.120 0.165 0.000 0.256 342 V C 2.083 178.072 176.094 -0.174 0.000 1.080 342 V CA 0.950 63.133 62.300 -0.196 0.000 1.101 342 V CB -0.204 31.360 31.823 -0.432 0.000 0.698 342 V HN 0.141 nan 8.190 nan 0.000 0.477 343 I N -0.649 119.842 120.570 -0.131 0.000 2.406 343 I HA -0.114 4.155 4.170 0.165 0.000 0.249 343 I C 2.232 178.307 176.117 -0.070 0.000 1.122 343 I CA 0.771 62.019 61.300 -0.088 0.000 1.431 343 I CB -0.207 37.763 38.000 -0.050 0.000 1.087 343 I HN 0.226 nan 8.210 nan 0.000 0.424 344 I N 0.713 121.243 120.570 -0.066 0.000 2.113 344 I HA -0.178 4.091 4.170 0.165 0.000 0.238 344 I C 1.617 177.705 176.117 -0.047 0.000 1.070 344 I CA 1.380 62.644 61.300 -0.060 0.000 1.332 344 I CB -1.143 36.820 38.000 -0.062 0.000 1.044 344 I HN 0.140 nan 8.210 nan 0.000 0.402 345 K N 0.000 120.374 120.400 -0.043 0.000 2.780 345 K HA 0.000 4.419 4.320 0.165 0.000 0.191 345 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 345 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543