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 2he7_1_A DATA FIRST_RESID 108 DATA SEQUENCE KSMQCKVILL DGSEYTCDVE KRSRGQVLFD KVCEHLNLLE KDYFGLTYRD DATA SEQUENCE AENQKNWLDP AKEIKKQVRS GAWHFSFNVK FYPPDPAQLS EDITRYYLCL DATA SEQUENCE QLRDDIVSGR LPCSFVTLAL LGSYTVQSEL GDYDPDECGS DYISEFRFAP DATA SEQUENCE NHTKELEDKV IELHKSHRGM TPAEAEMHFL ENAKKLSMYG VDLHHAKDSE DATA SEQUENCE GVEIMLGVCA SGLLIYRDRL RINRFAWPKV LKISYKRNNF YIKIRPGEFE DATA SEQUENCE QFESTIGFKL PNHRAAKRLW KVCVEHHTFF RLL 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 108 K HA 0.000 nan 4.320 nan 0.000 0.191 108 K C 0.000 176.589 176.600 -0.019 0.000 0.988 108 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 108 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 109 S N 0.079 115.756 115.700 -0.040 0.000 2.634 109 S HA 0.901 5.371 4.470 -0.001 0.000 0.296 109 S C -0.504 174.026 174.600 -0.116 0.000 1.104 109 S CA -0.730 57.443 58.200 -0.046 0.000 0.920 109 S CB 1.559 64.746 63.200 -0.022 0.000 1.111 109 S HN 0.200 nan 8.310 nan 0.000 0.493 110 M N 2.173 121.687 119.600 -0.143 0.000 2.311 110 M HA 0.418 4.898 4.480 -0.001 0.000 0.325 110 M C -0.304 175.925 176.300 -0.118 0.000 1.061 110 M CA -0.276 54.853 55.300 -0.285 0.000 0.957 110 M CB 1.514 33.668 32.600 -0.744 0.000 1.646 110 M HN 0.974 nan 8.290 nan 0.000 0.434 111 Q N 1.497 121.226 119.800 -0.119 0.000 2.332 111 Q HA 0.294 4.634 4.340 -0.001 0.000 0.263 111 Q C -1.383 174.639 176.000 0.038 0.000 0.979 111 Q CA 0.099 55.871 55.803 -0.053 0.000 0.885 111 Q CB 0.846 29.540 28.738 -0.073 0.000 1.218 111 Q HN 0.799 nan 8.270 nan 0.000 0.405 112 C N 4.221 123.564 119.300 0.072 0.000 2.507 112 C HA 0.571 5.031 4.460 -0.001 0.000 0.319 112 C C -0.700 174.292 174.990 0.002 0.000 1.208 112 C CA -0.796 58.341 59.018 0.198 0.000 1.619 112 C CB 1.349 29.271 27.740 0.302 0.000 2.230 112 C HN 0.795 nan 8.230 nan 0.000 0.492 113 K N 1.991 122.368 120.400 -0.039 0.000 2.376 113 K HA 0.720 5.040 4.320 -0.001 0.000 0.257 113 K C -1.513 175.136 176.600 0.081 0.000 0.939 113 K CA -0.449 55.742 56.287 -0.160 0.000 0.809 113 K CB 2.147 34.323 32.500 -0.540 0.000 1.121 113 K HN 0.433 nan 8.250 nan 0.000 0.425 114 V N 4.743 124.737 119.914 0.132 0.000 2.483 114 V HA 0.367 4.486 4.120 -0.001 0.000 0.297 114 V C -0.121 176.077 176.094 0.174 0.000 1.027 114 V CA -0.893 61.555 62.300 0.246 0.000 0.855 114 V CB 1.452 33.462 31.823 0.312 0.000 0.995 114 V HN 0.670 nan 8.190 nan 0.000 0.424 115 I N 5.873 126.549 120.570 0.177 0.000 2.452 115 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 115 I C 0.128 176.343 176.117 0.163 0.000 1.079 115 I CA 0.220 61.603 61.300 0.139 0.000 1.387 115 I CB 0.489 38.561 38.000 0.121 0.000 1.404 115 I HN 0.403 nan 8.210 nan 0.000 0.522 116 L N 5.992 127.285 121.223 0.116 0.000 2.448 116 L HA 0.329 4.668 4.340 -0.001 0.000 0.258 116 L C 1.152 178.094 176.870 0.120 0.000 1.104 116 L CA -0.760 54.135 54.840 0.091 0.000 0.800 116 L CB 0.792 42.853 42.059 0.004 0.000 1.241 116 L HN 0.595 nan 8.230 nan 0.000 0.472 117 L N 0.388 121.688 121.223 0.129 0.000 2.376 117 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 117 L C 1.305 178.236 176.870 0.101 0.000 1.133 117 L CA 0.514 55.441 54.840 0.145 0.000 0.816 117 L CB -0.369 41.803 42.059 0.189 0.000 0.933 117 L HN 0.748 nan 8.230 nan 0.000 0.449 118 D N -1.314 119.143 120.400 0.095 0.000 2.349 118 D HA 0.077 4.717 4.640 -0.001 0.000 0.214 118 D C 1.465 177.804 176.300 0.064 0.000 1.063 118 D CA 0.686 54.736 54.000 0.084 0.000 0.847 118 D CB 0.405 41.274 40.800 0.115 0.000 0.933 118 D HN 0.168 nan 8.370 nan 0.000 0.513 119 G N 0.279 109.119 108.800 0.066 0.000 2.217 119 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.246 119 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.246 119 G C 0.530 175.462 174.900 0.053 0.000 0.990 119 G CA 0.407 45.539 45.100 0.053 0.000 0.627 119 G HN 0.823 nan 8.290 nan 0.000 0.522 120 S N -0.349 115.388 115.700 0.062 0.000 2.608 120 S HA 0.602 5.072 4.470 -0.001 0.000 0.261 120 S C -0.049 174.592 174.600 0.067 0.000 1.314 120 S CA 0.404 58.642 58.200 0.063 0.000 0.992 120 S CB 2.178 65.426 63.200 0.080 0.000 0.935 120 S HN 0.672 nan 8.310 nan 0.000 0.564 121 E N -0.098 120.135 120.200 0.055 0.000 2.210 121 E HA 0.379 4.729 4.350 -0.001 0.000 0.266 121 E C -1.962 174.654 176.600 0.027 0.000 0.883 121 E CA -0.807 55.618 56.400 0.041 0.000 0.761 121 E CB 1.181 30.885 29.700 0.008 0.000 1.156 121 E HN 0.681 nan 8.360 nan 0.000 0.412 122 Y N 2.791 123.007 120.300 -0.139 0.000 2.341 122 Y HA 0.427 4.977 4.550 -0.001 0.000 0.337 122 Y C -1.073 174.724 175.900 -0.170 0.000 1.014 122 Y CA -0.314 57.623 58.100 -0.272 0.000 1.111 122 Y CB 1.694 39.896 38.460 -0.430 0.000 1.194 122 Y HN 0.366 nan 8.280 nan 0.000 0.462 123 T N 6.294 120.368 114.554 -0.800 0.000 2.841 123 T HA 0.624 4.973 4.350 -0.001 0.000 0.283 123 T C -0.954 173.266 174.700 -0.801 0.000 1.000 123 T CA -0.466 61.269 62.100 -0.609 0.000 0.977 123 T CB 0.220 68.895 68.868 -0.321 0.000 0.979 123 T HN 0.862 nan 8.240 nan 0.000 0.446 124 C N 0.914 119.900 119.300 -0.524 0.000 3.336 124 C HA 0.844 5.304 4.460 -0.001 0.000 0.339 124 C C -1.677 173.242 174.990 -0.120 0.000 1.468 124 C CA -1.005 57.825 59.018 -0.315 0.000 1.287 124 C CB 1.494 29.080 27.740 -0.257 0.000 1.682 124 C HN 0.705 nan 8.230 nan 0.000 0.451 125 D N 0.723 121.092 120.400 -0.051 0.000 2.342 125 D HA 0.680 5.319 4.640 -0.001 0.000 0.243 125 D C -0.325 176.001 176.300 0.043 0.000 1.019 125 D CA 0.050 54.046 54.000 -0.006 0.000 0.864 125 D CB 2.170 42.957 40.800 -0.023 0.000 1.315 125 D HN 1.085 nan 8.370 nan 0.000 0.468 126 V N -1.601 118.365 119.914 0.087 0.000 3.102 126 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 126 V C -0.043 176.118 176.094 0.111 0.000 1.135 126 V CA -0.940 61.433 62.300 0.121 0.000 1.022 126 V CB 2.434 34.372 31.823 0.192 0.000 1.056 126 V HN 0.423 nan 8.190 nan 0.000 0.436 127 E N 1.011 121.276 120.200 0.108 0.000 2.390 127 E HA 0.201 4.550 4.350 -0.001 0.000 0.261 127 E C 0.652 177.341 176.600 0.149 0.000 1.076 127 E CA -0.132 56.322 56.400 0.090 0.000 0.905 127 E CB 1.388 31.130 29.700 0.071 0.000 0.984 127 E HN 0.749 nan 8.360 nan 0.000 0.427 128 K N 2.416 122.879 120.400 0.104 0.000 2.113 128 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 128 K C 1.386 178.137 176.600 0.252 0.000 1.047 128 K CA 1.127 57.501 56.287 0.145 0.000 0.928 128 K CB 0.102 32.634 32.500 0.053 0.000 0.716 128 K HN 0.265 nan 8.250 nan 0.000 0.446 129 R N 0.951 121.548 120.500 0.161 0.000 2.466 129 R HA 0.178 4.517 4.340 -0.001 0.000 0.279 129 R C -0.130 176.236 176.300 0.111 0.000 0.976 129 R CA -0.007 56.173 56.100 0.134 0.000 1.081 129 R CB 0.548 30.900 30.300 0.087 0.000 1.215 129 R HN 0.006 nan 8.270 nan 0.000 0.546 130 S N 1.784 117.565 115.700 0.135 0.000 2.558 130 S HA 0.084 4.554 4.470 -0.001 0.000 0.288 130 S C 0.724 175.347 174.600 0.039 0.000 1.318 130 S CA 0.079 58.333 58.200 0.090 0.000 1.056 130 S CB 0.934 64.204 63.200 0.115 0.000 0.853 130 S HN 0.183 nan 8.310 nan 0.000 0.505 131 R N 1.253 121.764 120.500 0.019 0.000 2.679 131 R HA 0.158 4.498 4.340 -0.001 0.000 0.269 131 R C 1.862 178.140 176.300 -0.036 0.000 1.076 131 R CA 0.094 56.187 56.100 -0.011 0.000 1.160 131 R CB 0.044 30.347 30.300 0.004 0.000 1.054 131 R HN 0.828 nan 8.270 nan 0.000 0.507 132 G N 0.747 109.504 108.800 -0.072 0.000 2.462 132 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.220 132 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.220 132 G C 1.245 176.128 174.900 -0.028 0.000 1.121 132 G CA 0.499 45.536 45.100 -0.105 0.000 0.758 132 G HN 0.545 nan 8.290 nan 0.000 0.559 133 Q N 0.181 119.985 119.800 0.008 0.000 2.181 133 Q HA -0.084 4.255 4.340 -0.001 0.000 0.205 133 Q C 2.571 178.640 176.000 0.115 0.000 0.980 133 Q CA 1.490 57.344 55.803 0.087 0.000 0.862 133 Q CB -0.324 28.451 28.738 0.061 0.000 0.905 133 Q HN 0.316 nan 8.270 nan 0.000 0.429 134 V N 0.124 120.078 119.914 0.066 0.000 2.261 134 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 134 V C 2.151 178.288 176.094 0.071 0.000 1.047 134 V CA 1.642 63.980 62.300 0.064 0.000 1.015 134 V CB -0.738 31.120 31.823 0.057 0.000 0.642 134 V HN 0.422 nan 8.190 nan 0.000 0.446 135 L N -0.463 120.792 121.223 0.054 0.000 2.046 135 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 135 L C 2.147 179.072 176.870 0.091 0.000 1.077 135 L CA 1.974 56.843 54.840 0.049 0.000 0.747 135 L CB -0.865 41.150 42.059 -0.073 0.000 0.896 135 L HN 0.333 nan 8.230 nan 0.000 0.432 136 F N 0.470 120.388 119.950 -0.053 0.000 2.134 136 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 136 F C 2.119 177.916 175.800 -0.004 0.000 1.097 136 F CA 1.821 59.814 58.000 -0.012 0.000 1.264 136 F CB -0.400 38.597 39.000 -0.005 0.000 1.001 136 F HN 0.200 nan 8.300 nan 0.000 0.479 137 D N 0.330 120.744 120.400 0.023 0.000 2.144 137 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 137 D C 2.198 178.417 176.300 -0.134 0.000 0.978 137 D CA 1.209 55.152 54.000 -0.096 0.000 0.833 137 D CB -0.242 40.565 40.800 0.012 0.000 0.961 137 D HN 0.321 nan 8.370 nan 0.000 0.470 138 K N 0.264 120.628 120.400 -0.060 0.000 2.026 138 K HA -0.086 4.234 4.320 -0.001 0.000 0.208 138 K C 2.164 178.624 176.600 -0.233 0.000 1.048 138 K CA 0.706 56.967 56.287 -0.043 0.000 0.929 138 K CB -0.110 32.458 32.500 0.113 0.000 0.713 138 K HN -0.017 nan 8.250 nan 0.000 0.439 139 V N 0.962 120.689 119.914 -0.312 0.000 2.343 139 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 139 V C 2.377 178.120 176.094 -0.585 0.000 1.051 139 V CA 1.628 63.578 62.300 -0.583 0.000 1.036 139 V CB -0.534 31.077 31.823 -0.354 0.000 0.654 139 V HN 0.448 nan 8.190 nan 0.000 0.451 140 C N -0.454 118.522 119.300 -0.539 0.000 2.440 140 C HA -0.122 4.337 4.460 -0.001 0.000 0.278 140 C C 2.733 177.520 174.990 -0.338 0.000 1.295 140 C CA 1.054 59.770 59.018 -0.505 0.000 1.738 140 C CB -0.823 26.589 27.740 -0.546 0.000 1.987 140 C HN 0.684 nan 8.230 nan 0.000 0.492 141 E N 0.364 120.407 120.200 -0.261 0.000 2.051 141 E HA -0.302 4.047 4.350 -0.001 0.000 0.192 141 E C 1.934 178.424 176.600 -0.182 0.000 0.991 141 E CA 1.697 57.993 56.400 -0.173 0.000 0.799 141 E CB -0.299 29.335 29.700 -0.110 0.000 0.748 141 E HN 0.822 nan 8.360 nan 0.000 0.449 142 H N 0.277 119.139 119.070 -0.347 0.000 2.353 142 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 142 H C 1.749 176.900 175.328 -0.296 0.000 1.103 142 H CA 1.870 57.703 56.048 -0.359 0.000 1.293 142 H CB -0.125 29.203 29.762 -0.723 0.000 1.372 142 H HN 0.174 nan 8.280 nan 0.000 0.501 143 L N 0.036 120.989 121.223 -0.449 0.000 2.591 143 L HA 0.006 4.346 4.340 -0.001 0.000 0.228 143 L C 0.423 177.208 176.870 -0.140 0.000 1.133 143 L CA 0.197 54.811 54.840 -0.377 0.000 0.880 143 L CB -0.163 41.527 42.059 -0.616 0.000 1.033 143 L HN 0.405 nan 8.230 nan 0.000 0.450 144 N N 1.372 119.973 118.700 -0.164 0.000 2.716 144 N HA -0.203 4.537 4.740 -0.001 0.000 0.250 144 N C -0.428 175.061 175.510 -0.035 0.000 1.033 144 N CA 0.621 53.617 53.050 -0.091 0.000 0.727 144 N CB -0.776 37.664 38.487 -0.078 0.000 0.950 144 N HN 0.103 nan 8.380 nan 0.000 0.541 145 L N 0.640 121.823 121.223 -0.067 0.000 2.262 145 L HA 0.324 4.664 4.340 -0.001 0.000 0.288 145 L C 1.061 177.922 176.870 -0.015 0.000 1.035 145 L CA -0.208 54.624 54.840 -0.013 0.000 0.820 145 L CB 0.830 42.805 42.059 -0.140 0.000 1.204 145 L HN 0.135 nan 8.230 nan 0.000 0.424 146 L N 2.685 123.935 121.223 0.044 0.000 2.127 146 L HA 0.132 4.472 4.340 -0.001 0.000 0.203 146 L C 0.697 177.650 176.870 0.139 0.000 1.080 146 L CA 0.486 55.365 54.840 0.065 0.000 0.768 146 L CB -0.031 42.062 42.059 0.057 0.000 0.924 146 L HN 0.644 nan 8.230 nan 0.000 0.444 147 E N 1.886 122.220 120.200 0.223 0.000 2.346 147 E HA -0.032 4.317 4.350 -0.001 0.000 0.317 147 E C 0.724 177.646 176.600 0.537 0.000 1.404 147 E CA -0.170 56.456 56.400 0.376 0.000 1.534 147 E CB 0.097 30.069 29.700 0.454 0.000 1.309 147 E HN 0.364 nan 8.360 nan 0.000 0.499 148 K N 0.077 120.701 120.400 0.375 0.000 2.487 148 K HA -0.023 4.296 4.320 -0.001 0.000 0.192 148 K C 0.193 177.118 176.600 0.541 0.000 1.027 148 K CA 0.305 56.870 56.287 0.464 0.000 1.054 148 K CB 0.410 33.012 32.500 0.171 0.000 0.824 148 K HN 0.029 nan 8.250 nan 0.000 0.510 149 D N 0.715 121.295 120.400 0.299 0.000 2.347 149 D HA -0.058 4.582 4.640 -0.001 0.000 0.215 149 D C 0.795 177.005 176.300 -0.149 0.000 0.976 149 D CA 0.704 54.745 54.000 0.070 0.000 0.884 149 D CB -0.037 40.761 40.800 -0.004 0.000 0.915 149 D HN 0.349 nan 8.370 nan 0.000 0.526 150 Y N -0.756 119.576 120.300 0.053 0.000 2.544 150 Y HA 0.094 4.644 4.550 -0.001 0.000 0.286 150 Y C 0.599 176.064 175.900 -0.725 0.000 1.141 150 Y CA 0.178 58.065 58.100 -0.355 0.000 1.299 150 Y CB -0.091 38.099 38.460 -0.450 0.000 1.030 150 Y HN -0.181 nan 8.280 nan 0.000 0.543 151 F N -0.942 118.971 119.950 -0.062 0.000 2.594 151 F HA 0.754 5.280 4.527 -0.001 0.000 0.335 151 F C 0.720 176.321 175.800 -0.333 0.000 1.058 151 F CA -0.924 56.944 58.000 -0.220 0.000 0.981 151 F CB 1.592 40.531 39.000 -0.102 0.000 1.289 151 F HN -0.200 nan 8.300 nan 0.000 0.490 152 G N 0.057 108.758 108.800 -0.165 0.000 2.600 152 G HA2 0.626 4.586 3.960 -0.001 0.000 0.293 152 G HA3 0.626 4.586 3.960 -0.001 0.000 0.293 152 G C -2.335 172.697 174.900 0.219 0.000 1.408 152 G CA -0.885 44.097 45.100 -0.196 0.000 0.782 152 G HN 0.538 nan 8.290 nan 0.000 0.482 153 L N 1.040 122.442 121.223 0.299 0.000 2.346 153 L HA 0.669 5.009 4.340 -0.001 0.000 0.276 153 L C 0.381 177.459 176.870 0.346 0.000 1.006 153 L CA -0.860 54.176 54.840 0.328 0.000 0.817 153 L CB 2.409 44.582 42.059 0.191 0.000 1.272 153 L HN 0.786 nan 8.230 nan 0.000 0.421 154 T N -1.028 113.632 114.554 0.177 0.000 2.888 154 T HA 0.680 5.030 4.350 -0.001 0.000 0.284 154 T C -0.702 174.122 174.700 0.208 0.000 1.017 154 T CA -0.607 61.460 62.100 -0.055 0.000 1.022 154 T CB 1.628 70.215 68.868 -0.468 0.000 1.013 154 T HN 0.468 nan 8.240 nan 0.000 0.465 155 Y N -0.361 119.945 120.300 0.012 0.000 2.633 155 Y HA 0.795 5.345 4.550 -0.001 0.000 0.339 155 Y C -0.414 175.411 175.900 -0.125 0.000 1.045 155 Y CA -1.695 56.350 58.100 -0.093 0.000 1.098 155 Y CB 1.505 39.879 38.460 -0.143 0.000 1.296 155 Y HN 0.613 nan 8.280 nan 0.000 0.494 156 R N 2.067 122.546 120.500 -0.035 0.000 2.346 156 R HA 0.235 4.574 4.340 -0.001 0.000 0.311 156 R C -0.973 175.361 176.300 0.056 0.000 0.983 156 R CA -0.793 55.250 56.100 -0.094 0.000 0.880 156 R CB 1.114 31.368 30.300 -0.077 0.000 1.100 156 R HN 0.908 nan 8.270 nan 0.000 0.453 157 D N 1.866 122.267 120.400 0.003 0.000 2.478 157 D HA 0.117 4.757 4.640 -0.001 0.000 0.274 157 D C 0.851 177.178 176.300 0.046 0.000 1.234 157 D CA -0.548 53.517 54.000 0.109 0.000 1.069 157 D CB 0.382 41.236 40.800 0.091 0.000 1.113 157 D HN 0.366 nan 8.370 nan 0.000 0.571 158 A N -1.057 121.793 122.820 0.050 0.000 2.067 158 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 158 A C 1.788 179.377 177.584 0.009 0.000 1.158 158 A CA 1.436 53.488 52.037 0.026 0.000 0.661 158 A CB -0.934 18.085 19.000 0.032 0.000 0.801 158 A HN 0.722 nan 8.150 nan 0.000 0.452 159 E N -0.554 119.648 120.200 0.004 0.000 2.489 159 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 159 E C 0.294 176.878 176.600 -0.026 0.000 1.057 159 E CA 0.339 56.734 56.400 -0.009 0.000 0.866 159 E CB -0.179 29.517 29.700 -0.007 0.000 0.916 159 E HN 0.421 nan 8.360 nan 0.000 0.500 160 N N 1.161 119.841 118.700 -0.032 0.000 2.741 160 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 160 N C -1.345 174.116 175.510 -0.080 0.000 1.115 160 N CA 0.782 53.801 53.050 -0.051 0.000 0.724 160 N CB -0.793 37.667 38.487 -0.045 0.000 1.090 160 N HN 0.240 nan 8.380 nan 0.000 0.558 161 Q N 0.498 120.240 119.800 -0.096 0.000 2.230 161 Q HA 0.286 4.626 4.340 -0.001 0.000 0.253 161 Q C 0.213 176.077 176.000 -0.226 0.000 0.919 161 Q CA -0.251 55.468 55.803 -0.140 0.000 0.908 161 Q CB 0.984 29.649 28.738 -0.121 0.000 1.245 161 Q HN 0.218 nan 8.270 nan 0.000 0.437 162 K N 2.200 122.438 120.400 -0.270 0.000 2.401 162 K HA 0.214 4.533 4.320 -0.001 0.000 0.278 162 K C -0.167 176.137 176.600 -0.494 0.000 1.018 162 K CA 0.141 56.194 56.287 -0.390 0.000 0.981 162 K CB 0.533 32.802 32.500 -0.385 0.000 0.933 162 K HN 0.477 nan 8.250 nan 0.000 0.477 163 N N 1.914 120.191 118.700 -0.705 0.000 2.242 163 N HA 0.237 4.976 4.740 -0.001 0.000 0.292 163 N C -1.193 173.934 175.510 -0.637 0.000 1.125 163 N CA -0.631 52.010 53.050 -0.682 0.000 0.783 163 N CB 1.251 39.168 38.487 -0.950 0.000 1.558 163 N HN 0.344 nan 8.380 nan 0.000 0.472 164 W N 1.291 122.480 121.300 -0.186 0.000 2.261 164 W HA 0.349 5.009 4.660 -0.001 0.000 0.323 164 W C 0.482 177.044 176.519 0.071 0.000 1.243 164 W CA -0.536 56.759 57.345 -0.084 0.000 1.210 164 W CB 0.566 29.948 29.460 -0.129 0.000 1.149 164 W HN 0.249 nan 8.180 nan 0.000 0.562 165 L N 4.240 125.717 121.223 0.422 0.000 2.331 165 L HA 0.158 4.497 4.340 -0.001 0.000 0.278 165 L C 0.019 176.963 176.870 0.123 0.000 1.106 165 L CA 0.181 55.215 54.840 0.322 0.000 0.824 165 L CB 0.224 42.398 42.059 0.193 0.000 1.142 165 L HN 0.256 nan 8.230 nan 0.000 0.443 166 D N 7.009 127.463 120.400 0.090 0.000 2.316 166 D HA 0.205 4.844 4.640 -0.001 0.000 0.245 166 D C -1.810 174.465 176.300 -0.042 0.000 1.171 166 D CA -1.956 52.053 54.000 0.015 0.000 0.856 166 D CB 1.714 42.543 40.800 0.048 0.000 1.090 166 D HN 0.401 nan 8.370 nan 0.000 0.476 167 P HA -0.052 nan 4.420 nan 0.000 0.226 167 P C 0.752 178.026 177.300 -0.044 0.000 1.153 167 P CA 0.468 63.512 63.100 -0.093 0.000 0.777 167 P CB 0.314 31.925 31.700 -0.148 0.000 0.794 168 A N -0.568 122.233 122.820 -0.032 0.000 2.123 168 A HA 0.048 4.368 4.320 -0.001 0.000 0.214 168 A C 1.153 178.738 177.584 0.001 0.000 1.152 168 A CA 0.640 52.671 52.037 -0.009 0.000 0.728 168 A CB -0.395 18.603 19.000 -0.003 0.000 0.814 168 A HN 0.156 nan 8.150 nan 0.000 0.464 169 K N 0.691 121.089 120.400 -0.004 0.000 2.208 169 K HA 0.379 4.698 4.320 -0.001 0.000 0.247 169 K C -0.748 175.837 176.600 -0.024 0.000 0.953 169 K CA -0.602 55.685 56.287 0.000 0.000 0.837 169 K CB 1.526 34.035 32.500 0.014 0.000 1.131 169 K HN 0.277 nan 8.250 nan 0.000 0.431 170 E N 1.829 122.020 120.200 -0.015 0.000 2.529 170 E HA -0.109 4.240 4.350 -0.001 0.000 0.259 170 E C 0.941 177.478 176.600 -0.105 0.000 0.966 170 E CA 0.090 56.473 56.400 -0.029 0.000 0.937 170 E CB 0.398 30.105 29.700 0.011 0.000 0.923 170 E HN 0.454 nan 8.360 nan 0.000 0.468 171 I N 3.892 124.341 120.570 -0.201 0.000 2.151 171 I HA -0.370 3.800 4.170 -0.001 0.000 0.243 171 I C 2.473 178.317 176.117 -0.455 0.000 1.080 171 I CA 1.576 62.597 61.300 -0.465 0.000 1.339 171 I CB -0.508 36.986 38.000 -0.844 0.000 1.039 171 I HN 0.582 nan 8.210 nan 0.000 0.409 172 K N 1.752 122.038 120.400 -0.190 0.000 2.211 172 K HA -0.190 4.129 4.320 -0.001 0.000 0.204 172 K C 1.760 178.375 176.600 0.025 0.000 1.047 172 K CA 1.431 57.770 56.287 0.088 0.000 0.935 172 K CB -0.289 32.386 32.500 0.291 0.000 0.728 172 K HN 0.318 nan 8.250 nan 0.000 0.452 173 K N 0.464 120.854 120.400 -0.018 0.000 2.366 173 K HA -0.050 4.269 4.320 -0.001 0.000 0.198 173 K C 1.942 178.529 176.600 -0.021 0.000 1.044 173 K CA 1.110 57.399 56.287 0.003 0.000 0.973 173 K CB 0.168 32.678 32.500 0.017 0.000 0.767 173 K HN 0.400 nan 8.250 nan 0.000 0.475 174 Q N -0.152 119.578 119.800 -0.116 0.000 2.481 174 Q HA 0.091 4.431 4.340 -0.001 0.000 0.219 174 Q C 0.093 175.911 176.000 -0.302 0.000 0.920 174 Q CA 0.306 56.016 55.803 -0.156 0.000 0.915 174 Q CB 0.815 29.420 28.738 -0.221 0.000 1.057 174 Q HN -0.040 nan 8.270 nan 0.000 0.581 175 V N 2.816 122.464 119.914 -0.443 0.000 2.318 175 V HA 0.200 4.319 4.120 -0.001 0.000 0.271 175 V C 0.627 176.695 176.094 -0.044 0.000 1.030 175 V CA -0.331 61.740 62.300 -0.381 0.000 0.844 175 V CB 1.137 32.577 31.823 -0.639 0.000 1.015 175 V HN 0.240 nan 8.190 nan 0.000 0.460 176 R N 1.433 121.954 120.500 0.036 0.000 2.127 176 R HA 0.095 4.435 4.340 -0.001 0.000 0.217 176 R C 1.363 177.748 176.300 0.141 0.000 1.074 176 R CA 0.373 56.533 56.100 0.100 0.000 0.991 176 R CB -0.090 30.252 30.300 0.070 0.000 0.895 176 R HN 0.613 nan 8.270 nan 0.000 0.450 177 S N -0.257 115.518 115.700 0.125 0.000 2.579 177 S HA 0.192 4.662 4.470 -0.001 0.000 0.275 177 S C 1.333 176.065 174.600 0.221 0.000 1.345 177 S CA 0.053 58.322 58.200 0.115 0.000 1.031 177 S CB 1.232 64.470 63.200 0.064 0.000 0.892 177 S HN 0.380 nan 8.310 nan 0.000 0.529 178 G N 1.751 110.595 108.800 0.073 0.000 2.848 178 G HA2 0.286 4.245 3.960 -0.001 0.000 0.208 178 G HA3 0.286 4.245 3.960 -0.001 0.000 0.208 178 G C 0.478 175.326 174.900 -0.086 0.000 1.152 178 G CA 0.300 45.330 45.100 -0.117 0.000 0.789 178 G HN 1.042 nan 8.290 nan 0.000 0.531 179 A N 0.791 123.653 122.820 0.070 0.000 2.899 179 A HA 0.370 4.690 4.320 -0.001 0.000 0.287 179 A C -0.520 177.246 177.584 0.304 0.000 1.715 179 A CA -0.591 51.481 52.037 0.058 0.000 1.393 179 A CB -0.536 18.351 19.000 -0.189 0.000 1.070 179 A HN 0.304 nan 8.150 nan 0.000 0.587 180 W N 2.520 123.897 121.300 0.128 0.000 1.664 180 W HA 0.335 4.995 4.660 -0.001 0.000 0.428 180 W C -0.177 176.320 176.519 -0.036 0.000 0.726 180 W CA -0.573 56.770 57.345 -0.004 0.000 1.774 180 W CB -0.673 28.907 29.460 0.200 0.000 1.801 180 W HN 0.551 nan 8.180 nan 0.000 0.243 181 H N 0.855 119.695 119.070 -0.383 0.000 2.469 181 H HA 0.614 5.170 4.556 -0.001 0.000 0.342 181 H C -0.555 174.428 175.328 -0.575 0.000 1.115 181 H CA -0.961 54.946 56.048 -0.236 0.000 1.204 181 H CB 1.120 30.831 29.762 -0.086 0.000 1.492 181 H HN -0.031 nan 8.280 nan 0.000 0.499 182 F N -0.492 119.583 119.950 0.209 0.000 2.664 182 F HA 0.515 5.042 4.527 -0.001 0.000 0.317 182 F C 0.158 176.049 175.800 0.151 0.000 1.108 182 F CA -0.932 57.174 58.000 0.177 0.000 0.957 182 F CB 1.885 40.995 39.000 0.184 0.000 1.365 182 F HN 0.359 nan 8.300 nan 0.000 0.475 183 S N 0.692 116.597 115.700 0.342 0.000 2.500 183 S HA 0.575 5.044 4.470 -0.001 0.000 0.301 183 S C -1.518 173.262 174.600 0.300 0.000 1.092 183 S CA -0.446 57.903 58.200 0.249 0.000 1.030 183 S CB 0.670 63.941 63.200 0.117 0.000 1.031 183 S HN 0.467 nan 8.310 nan 0.000 0.483 184 F N 4.798 124.840 119.950 0.154 0.000 2.411 184 F HA 0.568 5.094 4.527 -0.001 0.000 0.355 184 F C -0.137 175.769 175.800 0.176 0.000 1.117 184 F CA -0.052 58.045 58.000 0.162 0.000 1.139 184 F CB 0.343 39.378 39.000 0.058 0.000 1.120 184 F HN 0.682 nan 8.300 nan 0.000 0.493 185 N N 2.752 121.304 118.700 -0.246 0.000 2.455 185 N HA 0.495 5.235 4.740 -0.001 0.000 0.278 185 N C -1.609 173.810 175.510 -0.152 0.000 1.291 185 N CA -0.933 52.068 53.050 -0.082 0.000 0.780 185 N CB 2.037 40.576 38.487 0.085 0.000 1.520 185 N HN 0.228 nan 8.380 nan 0.000 0.486 186 V N 1.616 121.429 119.914 -0.169 0.000 2.521 186 V HA 0.047 4.167 4.120 -0.001 0.000 0.286 186 V C 1.288 177.147 176.094 -0.391 0.000 1.034 186 V CA 0.517 62.499 62.300 -0.529 0.000 1.045 186 V CB 1.010 32.275 31.823 -0.929 0.000 0.974 186 V HN 0.749 nan 8.190 nan 0.000 0.480 187 K N 3.441 123.422 120.400 -0.700 0.000 2.262 187 K HA 0.215 4.535 4.320 -0.001 0.000 0.200 187 K C -0.179 175.792 176.600 -1.049 0.000 1.058 187 K CA 0.423 56.050 56.287 -1.100 0.000 0.974 187 K CB 0.370 31.677 32.500 -1.988 0.000 0.910 187 K HN 0.515 nan 8.250 nan 0.000 0.484 188 F N 1.006 120.633 119.950 -0.538 0.000 2.382 188 F HA 0.312 4.839 4.527 -0.001 0.000 0.361 188 F C -0.881 174.960 175.800 0.069 0.000 1.109 188 F CA -0.982 56.825 58.000 -0.321 0.000 1.031 188 F CB 0.676 39.012 39.000 -1.105 0.000 1.234 188 F HN -0.113 nan 8.300 nan 0.000 0.445 189 Y N 4.276 124.729 120.300 0.255 0.000 2.480 189 Y HA 0.241 4.790 4.550 -0.001 0.000 0.341 189 Y C -1.864 174.266 175.900 0.383 0.000 1.031 189 Y CA -2.259 55.914 58.100 0.121 0.000 1.295 189 Y CB 0.250 38.534 38.460 -0.293 0.000 1.162 189 Y HN 0.336 nan 8.280 nan 0.000 0.523 190 P HA 0.045 nan 4.420 nan 0.000 0.271 190 P C -2.216 175.361 177.300 0.461 0.000 1.216 190 P CA -1.592 61.802 63.100 0.491 0.000 0.771 190 P CB 0.917 32.714 31.700 0.162 0.000 0.864 191 P HA -0.096 nan 4.420 nan 0.000 0.218 191 P C 0.158 177.531 177.300 0.122 0.000 1.149 191 P CA 1.676 64.914 63.100 0.229 0.000 0.817 191 P CB 0.240 32.005 31.700 0.108 0.000 0.785 192 D N -1.799 118.675 120.400 0.123 0.000 2.408 192 D HA 0.186 4.826 4.640 -0.001 0.000 0.261 192 D C -2.004 174.330 176.300 0.056 0.000 1.190 192 D CA -2.341 51.692 54.000 0.056 0.000 0.910 192 D CB 0.688 41.514 40.800 0.043 0.000 1.097 192 D HN -0.128 nan 8.370 nan 0.000 0.522 193 P HA -0.070 nan 4.420 nan 0.000 0.219 193 P C 1.118 178.421 177.300 0.005 0.000 1.146 193 P CA 0.775 63.893 63.100 0.030 0.000 0.808 193 P CB 0.295 32.029 31.700 0.058 0.000 0.779 194 A N -0.259 122.559 122.820 -0.004 0.000 2.070 194 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 194 A C 1.994 179.577 177.584 -0.001 0.000 1.159 194 A CA 1.349 53.377 52.037 -0.015 0.000 0.656 194 A CB -1.032 17.951 19.000 -0.027 0.000 0.800 194 A HN 0.275 nan 8.150 nan 0.000 0.453 195 Q N -0.600 119.209 119.800 0.015 0.000 2.403 195 Q HA 0.253 4.593 4.340 -0.001 0.000 0.203 195 Q C -0.263 175.760 176.000 0.038 0.000 0.932 195 Q CA -0.309 55.513 55.803 0.030 0.000 0.945 195 Q CB -0.028 28.740 28.738 0.049 0.000 1.045 195 Q HN 0.603 nan 8.270 nan 0.000 0.511 196 L N 0.329 121.561 121.223 0.016 0.000 2.461 196 L HA 0.001 4.341 4.340 -0.001 0.000 0.272 196 L C 1.313 178.206 176.870 0.038 0.000 1.197 196 L CA -0.171 54.680 54.840 0.019 0.000 0.836 196 L CB 0.853 42.893 42.059 -0.033 0.000 1.105 196 L HN 0.079 nan 8.230 nan 0.000 0.477 197 S N 0.331 116.070 115.700 0.064 0.000 2.402 197 S HA -0.034 4.435 4.470 -0.001 0.000 0.229 197 S C 0.284 174.905 174.600 0.035 0.000 1.021 197 S CA 0.978 59.209 58.200 0.051 0.000 0.974 197 S CB -0.092 63.148 63.200 0.067 0.000 0.800 197 S HN 0.595 nan 8.310 nan 0.000 0.484 198 E N 0.425 120.649 120.200 0.040 0.000 2.238 198 E HA 0.237 4.586 4.350 -0.001 0.000 0.267 198 E C -0.595 176.009 176.600 0.006 0.000 0.887 198 E CA -0.595 55.817 56.400 0.020 0.000 0.769 198 E CB 1.396 31.113 29.700 0.028 0.000 1.187 198 E HN -0.095 nan 8.360 nan 0.000 0.416 199 D N 1.357 121.744 120.400 -0.021 0.000 2.149 199 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 199 D C 1.600 177.871 176.300 -0.048 0.000 0.990 199 D CA 0.894 54.874 54.000 -0.034 0.000 0.839 199 D CB 0.138 40.905 40.800 -0.056 0.000 0.948 199 D HN 0.351 nan 8.370 nan 0.000 0.460 200 I N 0.897 121.409 120.570 -0.096 0.000 2.286 200 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 200 I C 1.968 177.961 176.117 -0.206 0.000 1.115 200 I CA 1.377 62.542 61.300 -0.225 0.000 1.392 200 I CB -0.449 37.397 38.000 -0.257 0.000 1.065 200 I HN -0.074 nan 8.210 nan 0.000 0.418 201 T N 0.382 114.946 114.554 0.017 0.000 2.708 201 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 201 T C 2.088 176.910 174.700 0.203 0.000 1.037 201 T CA 1.473 63.700 62.100 0.211 0.000 1.146 201 T CB -0.293 68.708 68.868 0.221 0.000 0.865 201 T HN 0.350 nan 8.240 nan 0.000 0.435 202 R N -0.427 120.128 120.500 0.092 0.000 2.096 202 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 202 R C 2.327 178.675 176.300 0.081 0.000 1.127 202 R CA 1.240 57.388 56.100 0.080 0.000 0.968 202 R CB -0.446 29.880 30.300 0.043 0.000 0.861 202 R HN 0.436 nan 8.270 nan 0.000 0.440 203 Y N 0.432 120.678 120.300 -0.091 0.000 2.145 203 Y HA -0.286 4.264 4.550 -0.001 0.000 0.286 203 Y C 1.809 177.699 175.900 -0.017 0.000 1.145 203 Y CA 1.430 59.449 58.100 -0.135 0.000 1.148 203 Y CB -0.433 37.861 38.460 -0.276 0.000 0.981 203 Y HN -0.015 nan 8.280 nan 0.000 0.507 204 Y N -0.677 119.641 120.300 0.030 0.000 2.224 204 Y HA -0.218 4.331 4.550 -0.001 0.000 0.289 204 Y C 2.376 178.350 175.900 0.123 0.000 1.146 204 Y CA 1.191 59.322 58.100 0.052 0.000 1.182 204 Y CB -1.288 37.268 38.460 0.161 0.000 0.983 204 Y HN 0.254 nan 8.280 nan 0.000 0.524 205 L N -0.501 120.906 121.223 0.307 0.000 2.012 205 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 205 L C 2.262 179.217 176.870 0.141 0.000 1.073 205 L CA 1.600 56.547 54.840 0.179 0.000 0.748 205 L CB -1.105 41.038 42.059 0.141 0.000 0.891 205 L HN 0.294 nan 8.230 nan 0.000 0.431 206 C N -0.716 118.604 119.300 0.033 0.000 2.413 206 C HA -0.178 4.282 4.460 -0.001 0.000 0.276 206 C C 2.770 177.676 174.990 -0.140 0.000 1.248 206 C CA 0.882 59.823 59.018 -0.129 0.000 1.742 206 C CB -1.172 26.312 27.740 -0.427 0.000 2.017 206 C HN 0.573 nan 8.230 nan 0.000 0.481 207 L N 0.423 121.540 121.223 -0.176 0.000 2.046 207 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 207 L C 2.787 179.690 176.870 0.056 0.000 1.077 207 L CA 1.768 56.551 54.840 -0.094 0.000 0.747 207 L CB -0.848 41.150 42.059 -0.102 0.000 0.896 207 L HN 0.338 nan 8.230 nan 0.000 0.432 208 Q N 0.667 120.535 119.800 0.113 0.000 2.061 208 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 208 Q C 2.152 178.277 176.000 0.208 0.000 0.984 208 Q CA 1.809 57.703 55.803 0.151 0.000 0.846 208 Q CB -0.367 28.438 28.738 0.111 0.000 0.902 208 Q HN 0.445 nan 8.270 nan 0.000 0.421 209 L N -0.272 121.114 121.223 0.272 0.000 2.083 209 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 209 L C 2.557 179.629 176.870 0.337 0.000 1.083 209 L CA 1.467 56.527 54.840 0.366 0.000 0.752 209 L CB -0.375 42.010 42.059 0.543 0.000 0.899 209 L HN 0.186 nan 8.230 nan 0.000 0.433 210 R N -0.185 120.488 120.500 0.288 0.000 2.096 210 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 210 R C 1.897 178.305 176.300 0.179 0.000 1.127 210 R CA 1.781 58.032 56.100 0.252 0.000 0.968 210 R CB -0.429 29.966 30.300 0.159 0.000 0.861 210 R HN 0.325 nan 8.270 nan 0.000 0.440 211 D N 0.520 121.006 120.400 0.144 0.000 2.117 211 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 211 D C 1.282 177.648 176.300 0.110 0.000 0.982 211 D CA 1.152 55.218 54.000 0.110 0.000 0.828 211 D CB -0.020 40.838 40.800 0.096 0.000 0.967 211 D HN 0.045 nan 8.370 nan 0.000 0.464 212 D N -0.254 120.228 120.400 0.136 0.000 2.149 212 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 212 D C 2.145 178.502 176.300 0.094 0.000 0.990 212 D CA 0.676 54.742 54.000 0.110 0.000 0.839 212 D CB -0.104 40.776 40.800 0.133 0.000 0.948 212 D HN 0.395 nan 8.370 nan 0.000 0.460 213 I N 0.080 120.728 120.570 0.130 0.000 2.235 213 I HA -0.183 3.986 4.170 -0.001 0.000 0.241 213 I C 2.420 178.598 176.117 0.102 0.000 1.085 213 I CA 0.456 61.826 61.300 0.117 0.000 1.378 213 I CB -0.142 37.953 38.000 0.158 0.000 1.076 213 I HN -0.149 nan 8.210 nan 0.000 0.415 214 V N 0.993 120.975 119.914 0.114 0.000 2.392 214 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 214 V C 2.533 178.668 176.094 0.067 0.000 1.059 214 V CA 2.242 64.600 62.300 0.097 0.000 1.051 214 V CB -0.774 31.102 31.823 0.089 0.000 0.658 214 V HN 0.613 nan 8.190 nan 0.000 0.455 215 S N -0.228 115.505 115.700 0.055 0.000 2.555 215 S HA 0.149 4.619 4.470 -0.001 0.000 0.230 215 S C 1.749 176.363 174.600 0.023 0.000 0.978 215 S CA 0.966 59.185 58.200 0.033 0.000 0.934 215 S CB 0.248 63.464 63.200 0.025 0.000 0.766 215 S HN 1.160 nan 8.310 nan 0.000 0.533 216 G N 1.789 110.606 108.800 0.029 0.000 2.199 216 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 216 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 216 G C 0.989 175.885 174.900 -0.008 0.000 0.982 216 G CA 0.311 45.419 45.100 0.014 0.000 0.632 216 G HN 0.527 nan 8.290 nan 0.000 0.529 217 R N -0.913 119.580 120.500 -0.012 0.000 2.189 217 R HA 0.127 4.467 4.340 -0.001 0.000 0.223 217 R C 0.813 177.085 176.300 -0.047 0.000 1.092 217 R CA 1.106 57.181 56.100 -0.041 0.000 0.989 217 R CB -0.012 30.265 30.300 -0.038 0.000 0.876 217 R HN 0.420 nan 8.270 nan 0.000 0.457 218 L N 1.841 123.057 121.223 -0.011 0.000 2.384 218 L HA 0.405 4.745 4.340 -0.001 0.000 0.261 218 L C -2.652 174.221 176.870 0.006 0.000 1.024 218 L CA -2.665 52.172 54.840 -0.005 0.000 0.899 218 L CB 1.268 43.346 42.059 0.032 0.000 1.243 218 L HN -0.222 nan 8.230 nan 0.000 0.449 219 P HA 0.429 nan 4.420 nan 0.000 0.272 219 P C -0.831 176.472 177.300 0.005 0.000 1.223 219 P CA -0.307 62.792 63.100 -0.001 0.000 0.784 219 P CB 0.801 32.493 31.700 -0.013 0.000 0.923 220 C N -1.065 118.241 119.300 0.010 0.000 3.295 220 C HA 0.698 5.157 4.460 -0.001 0.000 0.341 220 C C 0.016 175.016 174.990 0.016 0.000 1.418 220 C CA -0.763 58.258 59.018 0.006 0.000 1.240 220 C CB 1.020 28.755 27.740 -0.009 0.000 1.562 220 C HN 0.657 nan 8.230 nan 0.000 0.457 221 S N 0.298 116.008 115.700 0.018 0.000 2.593 221 S HA 0.383 4.852 4.470 -0.001 0.000 0.269 221 S C 0.514 175.154 174.600 0.066 0.000 1.334 221 S CA 0.210 58.441 58.200 0.053 0.000 1.015 221 S CB 0.261 63.490 63.200 0.049 0.000 0.912 221 S HN 1.560 nan 8.310 nan 0.000 0.541 222 F N 2.226 122.157 119.950 -0.031 0.000 2.091 222 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 222 F C 2.013 177.779 175.800 -0.055 0.000 1.103 222 F CA 2.035 60.009 58.000 -0.043 0.000 1.228 222 F CB -0.610 38.366 39.000 -0.041 0.000 0.984 222 F HN 0.428 nan 8.300 nan 0.000 0.477 223 V N 0.159 120.159 119.914 0.143 0.000 2.255 223 V HA -0.367 3.752 4.120 -0.001 0.000 0.247 223 V C 2.378 178.409 176.094 -0.105 0.000 1.051 223 V CA 2.591 64.912 62.300 0.035 0.000 1.018 223 V CB -1.031 30.844 31.823 0.085 0.000 0.641 223 V HN 0.493 nan 8.190 nan 0.000 0.445 224 T N 0.192 114.702 114.554 -0.073 0.000 2.708 224 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 224 T C 1.885 176.503 174.700 -0.136 0.000 1.037 224 T CA 1.575 63.621 62.100 -0.090 0.000 1.146 224 T CB -0.339 68.493 68.868 -0.061 0.000 0.865 224 T HN 0.287 nan 8.240 nan 0.000 0.435 225 L N 0.715 121.845 121.223 -0.155 0.000 2.051 225 L HA -0.220 4.120 4.340 -0.001 0.000 0.214 225 L C 2.955 179.659 176.870 -0.276 0.000 1.076 225 L CA 1.518 56.254 54.840 -0.173 0.000 0.758 225 L CB -0.626 41.322 42.059 -0.185 0.000 0.890 225 L HN 0.272 nan 8.230 nan 0.000 0.433 226 A N -0.652 121.919 122.820 -0.416 0.000 1.930 226 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 226 A C 2.141 179.515 177.584 -0.351 0.000 1.176 226 A CA 1.158 52.904 52.037 -0.486 0.000 0.632 226 A CB -0.471 18.172 19.000 -0.595 0.000 0.819 226 A HN 0.299 nan 8.150 nan 0.000 0.445 227 L N -0.113 120.959 121.223 -0.251 0.000 2.072 227 L HA -0.010 4.330 4.340 -0.001 0.000 0.205 227 L C 2.257 179.041 176.870 -0.143 0.000 1.079 227 L CA 1.427 56.139 54.840 -0.213 0.000 0.752 227 L CB -0.539 41.453 42.059 -0.113 0.000 0.906 227 L HN 0.389 nan 8.230 nan 0.000 0.436 228 L N -0.712 120.479 121.223 -0.053 0.000 1.989 228 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 228 L C 2.536 179.533 176.870 0.211 0.000 1.071 228 L CA 1.547 56.429 54.840 0.071 0.000 0.749 228 L CB -1.561 40.421 42.059 -0.127 0.000 0.890 228 L HN 0.464 nan 8.230 nan 0.000 0.431 229 G N -0.216 108.562 108.800 -0.036 0.000 2.476 229 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.218 229 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.218 229 G C 1.797 176.518 174.900 -0.299 0.000 1.164 229 G CA 1.260 46.198 45.100 -0.269 0.000 0.768 229 G HN 0.520 nan 8.290 nan 0.000 0.560 230 S N -0.300 115.220 115.700 -0.299 0.000 2.399 230 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 230 S C 2.183 176.771 174.600 -0.020 0.000 1.022 230 S CA 1.505 59.583 58.200 -0.203 0.000 0.983 230 S CB -0.561 62.518 63.200 -0.202 0.000 0.803 230 S HN 0.396 nan 8.310 nan 0.000 0.480 231 Y N 2.439 122.804 120.300 0.108 0.000 2.263 231 Y HA 0.054 4.604 4.550 -0.001 0.000 0.292 231 Y C 3.117 179.063 175.900 0.075 0.000 1.130 231 Y CA 1.024 59.176 58.100 0.088 0.000 1.179 231 Y CB -1.367 37.197 38.460 0.172 0.000 0.998 231 Y HN 0.273 nan 8.280 nan 0.000 0.532 232 T N -0.434 114.259 114.554 0.231 0.000 2.708 232 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 232 T C 2.193 176.862 174.700 -0.051 0.000 1.037 232 T CA 1.682 63.837 62.100 0.092 0.000 1.146 232 T CB -0.710 68.257 68.868 0.165 0.000 0.865 232 T HN 0.095 nan 8.240 nan 0.000 0.435 233 V N 1.329 121.099 119.914 -0.240 0.000 2.358 233 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 233 V C 2.645 178.582 176.094 -0.261 0.000 1.047 233 V CA 1.770 63.797 62.300 -0.456 0.000 1.035 233 V CB -0.664 30.765 31.823 -0.656 0.000 0.658 233 V HN 0.357 nan 8.190 nan 0.000 0.452 234 Q N 0.346 120.076 119.800 -0.116 0.000 2.084 234 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 234 Q C 2.457 178.551 176.000 0.157 0.000 0.978 234 Q CA 2.340 58.237 55.803 0.156 0.000 0.844 234 Q CB -0.671 28.265 28.738 0.331 0.000 0.898 234 Q HN 0.596 nan 8.270 nan 0.000 0.426 235 S N -0.650 115.128 115.700 0.131 0.000 2.353 235 S HA -0.166 4.304 4.470 -0.001 0.000 0.222 235 S C 1.677 176.354 174.600 0.127 0.000 1.035 235 S CA 1.456 59.729 58.200 0.121 0.000 1.025 235 S CB -0.258 63.011 63.200 0.116 0.000 0.902 235 S HN 0.459 nan 8.310 nan 0.000 0.440 236 E N 0.086 120.382 120.200 0.160 0.000 2.122 236 E HA 0.081 4.431 4.350 -0.001 0.000 0.190 236 E C 1.763 178.490 176.600 0.212 0.000 0.977 236 E CA 0.636 57.168 56.400 0.221 0.000 0.820 236 E CB -0.186 29.745 29.700 0.387 0.000 0.770 236 E HN 0.413 nan 8.360 nan 0.000 0.462 237 L N -0.709 120.642 121.223 0.214 0.000 2.556 237 L HA 0.240 4.579 4.340 -0.001 0.000 0.226 237 L C 1.251 178.249 176.870 0.214 0.000 1.089 237 L CA 0.872 55.853 54.840 0.234 0.000 0.864 237 L CB -0.282 41.959 42.059 0.303 0.000 1.067 237 L HN 0.144 nan 8.230 nan 0.000 0.477 238 G N -0.309 108.617 108.800 0.210 0.000 2.598 238 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 238 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 238 G C -0.498 174.601 174.900 0.331 0.000 1.302 238 G CA -0.286 44.943 45.100 0.216 0.000 0.903 238 G HN 0.176 nan 8.290 nan 0.000 0.575 239 D N 0.018 120.545 120.400 0.211 0.000 2.443 239 D HA 0.343 4.983 4.640 -0.001 0.000 0.239 239 D C 0.599 176.945 176.300 0.078 0.000 1.136 239 D CA 0.246 54.336 54.000 0.150 0.000 0.879 239 D CB 0.327 41.168 40.800 0.069 0.000 1.195 239 D HN 0.529 nan 8.370 nan 0.000 0.443 240 Y N 1.811 121.928 120.300 -0.305 0.000 2.702 240 Y HA 0.113 4.663 4.550 -0.001 0.000 0.336 240 Y C -0.035 175.739 175.900 -0.211 0.000 1.235 240 Y CA 0.576 58.434 58.100 -0.404 0.000 1.492 240 Y CB 0.557 38.643 38.460 -0.623 0.000 1.308 240 Y HN 0.188 nan 8.280 nan 0.000 0.589 241 D N 7.370 127.213 120.400 -0.927 0.000 2.891 241 D HA 0.231 4.870 4.640 -0.001 0.000 0.224 241 D C -2.418 173.408 176.300 -0.790 0.000 1.321 241 D CA -1.944 51.678 54.000 -0.629 0.000 0.929 241 D CB 2.260 42.881 40.800 -0.298 0.000 1.551 241 D HN 0.235 nan 8.370 nan 0.000 0.574 242 P HA -0.074 nan 4.420 nan 0.000 0.217 242 P C 0.440 177.595 177.300 -0.242 0.000 1.148 242 P CA 0.973 63.852 63.100 -0.367 0.000 0.828 242 P CB 0.374 31.985 31.700 -0.148 0.000 0.783 243 D N -1.089 119.192 120.400 -0.198 0.000 2.349 243 D HA -0.034 4.606 4.640 -0.001 0.000 0.224 243 D C 1.334 177.562 176.300 -0.120 0.000 1.029 243 D CA 0.687 54.613 54.000 -0.123 0.000 0.879 243 D CB 0.047 40.794 40.800 -0.087 0.000 0.906 243 D HN 0.396 nan 8.370 nan 0.000 0.528 244 E N -0.825 119.265 120.200 -0.183 0.000 2.453 244 E HA 0.120 4.469 4.350 -0.001 0.000 0.211 244 E C 0.099 176.594 176.600 -0.175 0.000 0.897 244 E CA 0.102 56.421 56.400 -0.135 0.000 1.063 244 E CB 0.901 30.536 29.700 -0.108 0.000 1.080 244 E HN 0.031 nan 8.360 nan 0.000 0.512 245 C N 2.498 121.573 119.300 -0.375 0.000 2.248 245 C HA 0.552 5.012 4.460 -0.001 0.000 0.320 245 C C 0.889 175.734 174.990 -0.242 0.000 1.065 245 C CA -1.077 57.587 59.018 -0.590 0.000 1.558 245 C CB -0.463 26.468 27.740 -1.349 0.000 1.787 245 C HN 0.306 nan 8.230 nan 0.000 0.426 246 G N 1.513 110.323 108.800 0.017 0.000 2.588 246 G HA2 0.354 4.313 3.960 -0.001 0.000 0.281 246 G HA3 0.354 4.313 3.960 -0.001 0.000 0.281 246 G C 0.903 175.965 174.900 0.269 0.000 1.236 246 G CA -0.242 44.926 45.100 0.114 0.000 0.969 246 G HN 0.596 nan 8.290 nan 0.000 0.504 247 S N -0.740 115.088 115.700 0.213 0.000 2.440 247 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 247 S C 1.671 176.413 174.600 0.236 0.000 1.010 247 S CA 1.569 59.908 58.200 0.231 0.000 0.972 247 S CB -0.123 63.165 63.200 0.147 0.000 0.774 247 S HN 0.679 nan 8.310 nan 0.000 0.501 248 D N 0.582 121.113 120.400 0.218 0.000 2.347 248 D HA -0.033 4.606 4.640 -0.001 0.000 0.213 248 D C 1.542 177.965 176.300 0.204 0.000 0.985 248 D CA 0.240 54.344 54.000 0.173 0.000 0.879 248 D CB -0.131 40.751 40.800 0.137 0.000 0.919 248 D HN 0.662 nan 8.370 nan 0.000 0.526 249 Y N 0.537 120.928 120.300 0.153 0.000 2.483 249 Y HA 0.002 4.552 4.550 -0.001 0.000 0.291 249 Y C 1.255 177.309 175.900 0.258 0.000 1.143 249 Y CA 0.646 58.853 58.100 0.179 0.000 1.289 249 Y CB -0.750 37.817 38.460 0.178 0.000 0.983 249 Y HN 0.124 nan 8.280 nan 0.000 0.556 250 I N -2.556 117.912 120.570 -0.170 0.000 3.569 250 I HA 0.457 4.627 4.170 -0.001 0.000 0.334 250 I C 0.459 176.673 176.117 0.160 0.000 1.570 250 I CA -0.218 61.130 61.300 0.079 0.000 1.082 250 I CB 0.079 38.046 38.000 -0.055 0.000 1.323 250 I HN -0.030 nan 8.210 nan 0.000 0.489 251 S N 1.063 116.808 115.700 0.074 0.000 2.607 251 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 251 S C 1.252 175.807 174.600 -0.074 0.000 0.969 251 S CA 0.726 58.935 58.200 0.015 0.000 0.927 251 S CB -0.152 63.061 63.200 0.021 0.000 0.772 251 S HN 0.636 nan 8.310 nan 0.000 0.533 252 E N -0.265 119.878 120.200 -0.094 0.000 2.473 252 E HA 0.209 4.559 4.350 -0.001 0.000 0.204 252 E C -0.528 175.855 176.600 -0.362 0.000 0.994 252 E CA -0.207 56.061 56.400 -0.219 0.000 0.945 252 E CB 0.293 29.855 29.700 -0.230 0.000 0.990 252 E HN 0.339 nan 8.360 nan 0.000 0.493 253 F N 1.697 121.466 119.950 -0.302 0.000 2.429 253 F HA 0.262 4.789 4.527 -0.001 0.000 0.348 253 F C 0.591 175.933 175.800 -0.763 0.000 1.109 253 F CA -0.207 57.461 58.000 -0.553 0.000 1.232 253 F CB 0.685 39.226 39.000 -0.765 0.000 1.157 253 F HN -0.341 nan 8.300 nan 0.000 0.564 254 R N 2.877 123.111 120.500 -0.443 0.000 2.343 254 R HA 0.376 4.715 4.340 -0.001 0.000 0.320 254 R C -0.686 175.487 176.300 -0.211 0.000 0.956 254 R CA -0.361 55.560 56.100 -0.298 0.000 0.836 254 R CB 0.766 30.990 30.300 -0.126 0.000 1.151 254 R HN 0.520 nan 8.270 nan 0.000 0.450 255 F N 0.817 121.036 119.950 0.448 0.000 2.682 255 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 255 F C 0.556 176.414 175.800 0.096 0.000 1.093 255 F CA -0.352 57.770 58.000 0.205 0.000 1.244 255 F CB 0.951 39.993 39.000 0.071 0.000 1.052 255 F HN 0.572 nan 8.300 nan 0.000 0.573 256 A N -0.887 122.093 122.820 0.267 0.000 2.583 256 A HA 0.524 4.844 4.320 -0.001 0.000 0.292 256 A C -2.210 175.469 177.584 0.159 0.000 1.045 256 A CA -0.919 51.213 52.037 0.158 0.000 0.672 256 A CB 0.124 19.163 19.000 0.066 0.000 1.283 256 A HN -0.121 nan 8.150 nan 0.000 0.419 257 P HA -0.060 nan 4.420 nan 0.000 0.215 257 P C -0.018 177.345 177.300 0.105 0.000 1.157 257 P CA 1.298 64.452 63.100 0.090 0.000 0.868 257 P CB 0.121 31.857 31.700 0.061 0.000 0.788 258 N N -0.485 118.277 118.700 0.104 0.000 2.407 258 N HA 0.117 4.856 4.740 -0.001 0.000 0.277 258 N C -0.681 174.909 175.510 0.132 0.000 0.995 258 N CA -0.261 52.858 53.050 0.114 0.000 0.903 258 N CB 0.803 39.338 38.487 0.080 0.000 1.218 258 N HN 0.155 nan 8.380 nan 0.000 0.487 259 H N 1.206 120.322 119.070 0.076 0.000 2.527 259 H HA 0.257 4.812 4.556 -0.001 0.000 0.321 259 H C 0.209 175.595 175.328 0.097 0.000 1.087 259 H CA 0.247 56.354 56.048 0.098 0.000 1.337 259 H CB 1.182 30.995 29.762 0.084 0.000 1.440 259 H HN 0.574 nan 8.280 nan 0.000 0.490 260 T N 0.435 115.034 114.554 0.075 0.000 2.910 260 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 260 T C 0.845 175.624 174.700 0.132 0.000 1.050 260 T CA -1.005 61.164 62.100 0.115 0.000 1.011 260 T CB 1.768 70.701 68.868 0.108 0.000 1.195 260 T HN 0.365 nan 8.240 nan 0.000 0.540 261 K N 0.166 120.640 120.400 0.124 0.000 2.243 261 K HA 0.067 4.387 4.320 -0.001 0.000 0.201 261 K C 2.156 178.823 176.600 0.111 0.000 1.051 261 K CA 1.127 57.486 56.287 0.119 0.000 0.970 261 K CB -0.158 32.400 32.500 0.096 0.000 0.755 261 K HN 0.855 nan 8.250 nan 0.000 0.465 262 E N 0.947 121.223 120.200 0.126 0.000 2.153 262 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 262 E C 1.809 178.585 176.600 0.294 0.000 0.988 262 E CA 0.923 57.427 56.400 0.173 0.000 0.811 262 E CB -0.317 29.447 29.700 0.105 0.000 0.746 262 E HN 0.120 nan 8.360 nan 0.000 0.466 263 L N 1.717 123.082 121.223 0.237 0.000 2.023 263 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 263 L C 2.447 179.240 176.870 -0.129 0.000 1.073 263 L CA 2.179 56.973 54.840 -0.077 0.000 0.745 263 L CB -0.638 41.301 42.059 -0.198 0.000 0.900 263 L HN 0.182 nan 8.230 nan 0.000 0.435 264 E N -0.790 119.408 120.200 -0.004 0.000 2.130 264 E HA -0.268 4.082 4.350 -0.001 0.000 0.196 264 E C 1.580 178.179 176.600 -0.002 0.000 0.998 264 E CA 1.718 58.152 56.400 0.057 0.000 0.806 264 E CB 0.002 29.813 29.700 0.185 0.000 0.738 264 E HN 0.555 nan 8.360 nan 0.000 0.459 265 D N -0.253 120.163 120.400 0.026 0.000 2.183 265 D HA -0.113 4.527 4.640 -0.001 0.000 0.203 265 D C 1.819 178.104 176.300 -0.024 0.000 0.969 265 D CA 0.786 54.799 54.000 0.023 0.000 0.842 265 D CB -0.053 40.776 40.800 0.049 0.000 0.957 265 D HN 0.005 nan 8.370 nan 0.000 0.484 266 K N 1.000 121.375 120.400 -0.041 0.000 2.103 266 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 266 K C 1.920 178.402 176.600 -0.197 0.000 1.052 266 K CA 0.446 56.680 56.287 -0.089 0.000 0.945 266 K CB -0.510 31.953 32.500 -0.061 0.000 0.722 266 K HN -0.090 nan 8.250 nan 0.000 0.443 267 V N 1.321 121.065 119.914 -0.284 0.000 2.287 267 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 267 V C 2.244 178.211 176.094 -0.210 0.000 1.053 267 V CA 2.043 64.118 62.300 -0.375 0.000 1.027 267 V CB -0.395 31.027 31.823 -0.668 0.000 0.646 267 V HN 0.278 nan 8.190 nan 0.000 0.447 268 I N -0.146 120.358 120.570 -0.111 0.000 2.226 268 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 268 I C 2.597 178.648 176.117 -0.109 0.000 1.100 268 I CA 2.048 63.363 61.300 0.024 0.000 1.374 268 I CB -0.493 37.574 38.000 0.111 0.000 1.057 268 I HN 0.472 nan 8.210 nan 0.000 0.413 269 E N 1.713 121.827 120.200 -0.143 0.000 2.031 269 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 269 E C 2.378 178.831 176.600 -0.245 0.000 0.994 269 E CA 1.347 57.635 56.400 -0.187 0.000 0.800 269 E CB -0.062 29.559 29.700 -0.131 0.000 0.752 269 E HN 0.461 nan 8.360 nan 0.000 0.447 270 L N 0.122 121.191 121.223 -0.257 0.000 2.141 270 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 270 L C 2.787 179.296 176.870 -0.602 0.000 1.094 270 L CA 1.362 55.961 54.840 -0.401 0.000 0.763 270 L CB -0.715 41.137 42.059 -0.345 0.000 0.908 270 L HN 0.363 nan 8.230 nan 0.000 0.437 271 H N 1.055 119.875 119.070 -0.417 0.000 2.319 271 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 271 H C 2.214 177.406 175.328 -0.226 0.000 1.092 271 H CA 1.730 57.635 56.048 -0.237 0.000 1.302 271 H CB 0.267 30.029 29.762 0.001 0.000 1.373 271 H HN 0.232 nan 8.280 nan 0.000 0.497 272 K N 0.288 120.444 120.400 -0.407 0.000 2.089 272 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 272 K C 2.468 178.900 176.600 -0.279 0.000 1.048 272 K CA 1.859 57.882 56.287 -0.440 0.000 0.926 272 K CB -0.091 32.102 32.500 -0.512 0.000 0.714 272 K HN 0.355 nan 8.250 nan 0.000 0.448 273 S N 0.341 115.843 115.700 -0.331 0.000 2.474 273 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 273 S C 1.267 175.800 174.600 -0.112 0.000 0.997 273 S CA 0.720 58.776 58.200 -0.241 0.000 0.949 273 S CB -0.302 62.734 63.200 -0.273 0.000 0.766 273 S HN 0.290 nan 8.310 nan 0.000 0.517 274 H N 1.286 120.357 119.070 0.003 0.000 2.533 274 H HA 0.328 4.883 4.556 -0.000 0.000 0.271 274 H C 0.819 176.202 175.328 0.092 0.000 1.000 274 H CA -0.155 55.941 56.048 0.081 0.000 1.149 274 H CB -0.475 29.382 29.762 0.159 0.000 1.375 274 H HN 0.480 nan 8.280 nan 0.000 0.582 275 R N 0.655 121.231 120.500 0.126 0.000 2.523 275 R HA 0.063 4.403 4.340 -0.001 0.000 0.281 275 R C 0.946 177.311 176.300 0.108 0.000 0.969 275 R CA 1.294 57.452 56.100 0.096 0.000 1.093 275 R CB -0.036 30.288 30.300 0.041 0.000 0.917 275 R HN 0.544 nan 8.270 nan 0.000 0.408 276 G N 3.355 112.219 108.800 0.107 0.000 2.213 276 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.236 276 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.236 276 G C 0.191 175.155 174.900 0.107 0.000 0.991 276 G CA 0.136 45.291 45.100 0.091 0.000 0.629 276 G HN 0.605 nan 8.290 nan 0.000 0.517 277 M N 3.309 122.997 119.600 0.148 0.000 2.217 277 M HA 0.450 4.929 4.480 -0.001 0.000 0.352 277 M C 1.341 177.712 176.300 0.117 0.000 1.376 277 M CA 0.508 55.896 55.300 0.147 0.000 1.107 277 M CB 0.501 33.221 32.600 0.201 0.000 1.723 277 M HN 0.471 nan 8.290 nan 0.000 0.461 278 T N 2.721 117.321 114.554 0.077 0.000 2.868 278 T HA 0.314 4.663 4.350 -0.001 0.000 0.292 278 T C -2.189 172.539 174.700 0.047 0.000 1.028 278 T CA -1.478 60.652 62.100 0.050 0.000 1.059 278 T CB 0.475 69.356 68.868 0.020 0.000 0.991 278 T HN 0.484 nan 8.240 nan 0.000 0.531 279 P HA -0.045 nan 4.420 nan 0.000 0.215 279 P C 1.735 179.035 177.300 0.001 0.000 1.153 279 P CA 1.467 64.583 63.100 0.027 0.000 0.853 279 P CB -0.303 31.394 31.700 -0.004 0.000 0.788 280 A N 0.081 122.886 122.820 -0.024 0.000 1.883 280 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 280 A C 2.365 179.901 177.584 -0.079 0.000 1.186 280 A CA 2.140 54.150 52.037 -0.045 0.000 0.624 280 A CB -1.462 17.509 19.000 -0.049 0.000 0.822 280 A HN 0.234 nan 8.150 nan 0.000 0.444 281 E N -0.256 119.896 120.200 -0.080 0.000 2.051 281 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 281 E C 2.155 178.632 176.600 -0.204 0.000 0.991 281 E CA 1.165 57.466 56.400 -0.165 0.000 0.799 281 E CB -0.313 29.347 29.700 -0.066 0.000 0.748 281 E HN 0.522 nan 8.360 nan 0.000 0.449 282 A N 1.069 123.870 122.820 -0.032 0.000 1.883 282 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 282 A C 1.943 179.487 177.584 -0.066 0.000 1.186 282 A CA 1.964 54.010 52.037 0.015 0.000 0.624 282 A CB -0.654 18.441 19.000 0.158 0.000 0.822 282 A HN 0.390 nan 8.150 nan 0.000 0.444 283 E N -0.532 119.649 120.200 -0.031 0.000 2.077 283 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 283 E C 2.130 178.712 176.600 -0.030 0.000 0.989 283 E CA 1.447 57.841 56.400 -0.011 0.000 0.800 283 E CB -0.288 29.418 29.700 0.010 0.000 0.746 283 E HN 0.641 nan 8.360 nan 0.000 0.452 284 M N 0.181 119.694 119.600 -0.145 0.000 2.159 284 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 284 M C 2.046 178.194 176.300 -0.254 0.000 1.063 284 M CA 1.221 56.404 55.300 -0.195 0.000 1.110 284 M CB -0.500 31.935 32.600 -0.274 0.000 1.374 284 M HN 0.215 nan 8.290 nan 0.000 0.411 285 H N -0.738 118.143 119.070 -0.315 0.000 2.357 285 H HA -0.089 4.466 4.556 -0.000 0.000 0.301 285 H C 1.945 176.979 175.328 -0.490 0.000 1.082 285 H CA 1.404 57.118 56.048 -0.557 0.000 1.342 285 H CB -0.784 28.259 29.762 -1.199 0.000 1.389 285 H HN 0.377 nan 8.280 nan 0.000 0.511 286 F N 1.573 121.268 119.950 -0.424 0.000 2.065 286 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 286 F C 2.298 178.075 175.800 -0.039 0.000 1.112 286 F CA 1.347 59.291 58.000 -0.094 0.000 1.212 286 F CB -0.474 38.534 39.000 0.014 0.000 0.975 286 F HN -0.025 nan 8.300 nan 0.000 0.476 287 L N -0.122 121.233 121.223 0.220 0.000 2.093 287 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 287 L C 2.387 179.219 176.870 -0.063 0.000 1.085 287 L CA 1.457 56.368 54.840 0.119 0.000 0.755 287 L CB -0.762 41.380 42.059 0.138 0.000 0.904 287 L HN 0.140 nan 8.230 nan 0.000 0.435 288 E N 0.561 120.718 120.200 -0.072 0.000 2.118 288 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 288 E C 1.959 178.492 176.600 -0.112 0.000 0.992 288 E CA 1.401 57.750 56.400 -0.085 0.000 0.804 288 E CB -0.029 29.650 29.700 -0.036 0.000 0.741 288 E HN 0.381 nan 8.360 nan 0.000 0.458 289 N N -0.520 118.108 118.700 -0.120 0.000 2.173 289 N HA -0.077 4.663 4.740 -0.001 0.000 0.184 289 N C 1.708 177.100 175.510 -0.196 0.000 1.025 289 N CA 1.187 54.157 53.050 -0.132 0.000 0.852 289 N CB -0.264 38.163 38.487 -0.101 0.000 0.998 289 N HN 0.225 nan 8.380 nan 0.000 0.427 290 A N 2.497 125.155 122.820 -0.269 0.000 1.908 290 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 290 A C 2.037 179.408 177.584 -0.355 0.000 1.181 290 A CA 1.836 53.734 52.037 -0.232 0.000 0.627 290 A CB -0.541 18.372 19.000 -0.146 0.000 0.818 290 A HN 0.516 nan 8.150 nan 0.000 0.445 291 K N -0.136 119.903 120.400 -0.602 0.000 2.442 291 K HA -0.077 4.242 4.320 -0.001 0.000 0.198 291 K C 1.207 177.467 176.600 -0.566 0.000 1.044 291 K CA 1.674 57.274 56.287 -1.146 0.000 0.948 291 K CB -0.139 31.920 32.500 -0.734 0.000 0.762 291 K HN 0.417 nan 8.250 nan 0.000 0.472 292 K N 0.692 120.917 120.400 -0.291 0.000 2.358 292 K HA 0.218 4.538 4.320 -0.001 0.000 0.197 292 K C -0.045 176.507 176.600 -0.081 0.000 1.025 292 K CA -0.265 55.934 56.287 -0.145 0.000 1.104 292 K CB 0.244 32.680 32.500 -0.106 0.000 0.855 292 K HN 0.062 nan 8.250 nan 0.000 0.531 293 L N 1.689 122.871 121.223 -0.067 0.000 2.461 293 L HA -0.026 4.313 4.340 -0.001 0.000 0.272 293 L C 1.805 178.697 176.870 0.036 0.000 1.197 293 L CA -0.197 54.640 54.840 -0.006 0.000 0.836 293 L CB 0.933 43.001 42.059 0.014 0.000 1.105 293 L HN 0.180 nan 8.230 nan 0.000 0.477 294 S N 2.197 117.913 115.700 0.027 0.000 2.402 294 S HA -0.087 4.383 4.470 -0.001 0.000 0.229 294 S C 1.308 175.942 174.600 0.057 0.000 1.021 294 S CA 0.729 58.953 58.200 0.041 0.000 0.974 294 S CB 0.034 63.258 63.200 0.040 0.000 0.800 294 S HN 0.637 nan 8.310 nan 0.000 0.484 295 M N 0.761 120.380 119.600 0.031 0.000 2.453 295 M HA 0.324 4.803 4.480 -0.001 0.000 0.239 295 M C -0.077 176.200 176.300 -0.037 0.000 1.151 295 M CA -0.450 54.840 55.300 -0.017 0.000 0.989 295 M CB -1.371 31.184 32.600 -0.074 0.000 1.548 295 M HN 0.429 nan 8.290 nan 0.000 0.479 296 Y N 2.023 122.259 120.300 -0.105 0.000 2.745 296 Y HA 0.272 4.822 4.550 -0.001 0.000 0.335 296 Y C 1.306 177.050 175.900 -0.259 0.000 1.212 296 Y CA 1.406 59.417 58.100 -0.148 0.000 1.535 296 Y CB 0.074 38.493 38.460 -0.067 0.000 1.220 296 Y HN 0.678 nan 8.280 nan 0.000 0.531 297 G N 3.864 111.967 108.800 -1.162 0.000 2.153 297 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.252 297 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.252 297 G C -0.522 174.038 174.900 -0.567 0.000 0.994 297 G CA 0.197 44.423 45.100 -1.458 0.000 0.698 297 G HN 0.767 nan 8.290 nan 0.000 0.521 298 V N 1.009 120.708 119.914 -0.358 0.000 2.364 298 V HA 0.433 4.553 4.120 -0.001 0.000 0.272 298 V C 0.178 176.197 176.094 -0.124 0.000 1.036 298 V CA -0.524 61.686 62.300 -0.150 0.000 0.880 298 V CB 1.669 33.449 31.823 -0.072 0.000 0.991 298 V HN 0.355 nan 8.190 nan 0.000 0.460 299 D N 5.303 125.679 120.400 -0.040 0.000 2.339 299 D HA 0.319 4.958 4.640 -0.001 0.000 0.241 299 D C -0.358 175.965 176.300 0.038 0.000 1.183 299 D CA -0.012 53.995 54.000 0.012 0.000 0.859 299 D CB 0.680 41.564 40.800 0.139 0.000 1.067 299 D HN 0.406 nan 8.370 nan 0.000 0.484 300 L N 4.661 125.826 121.223 -0.097 0.000 2.292 300 L HA 0.365 4.705 4.340 -0.001 0.000 0.284 300 L C 0.242 176.963 176.870 -0.249 0.000 1.065 300 L CA -0.567 54.194 54.840 -0.132 0.000 0.806 300 L CB 1.083 42.986 42.059 -0.259 0.000 1.175 300 L HN 0.400 nan 8.230 nan 0.000 0.431 301 H N 1.754 120.685 119.070 -0.232 0.000 2.609 301 H HA 0.266 4.822 4.556 -0.001 0.000 0.344 301 H C -0.848 174.340 175.328 -0.234 0.000 1.040 301 H CA -0.889 55.024 56.048 -0.225 0.000 1.216 301 H CB 1.437 31.084 29.762 -0.190 0.000 1.529 301 H HN 0.591 nan 8.280 nan 0.000 0.519 302 H N 1.356 120.435 119.070 0.016 0.000 2.964 302 H HA 0.369 4.925 4.556 -0.001 0.000 0.328 302 H C -0.047 175.305 175.328 0.040 0.000 1.030 302 H CA 0.480 56.539 56.048 0.020 0.000 1.445 302 H CB 0.699 30.460 29.762 -0.001 0.000 1.449 302 H HN 0.737 nan 8.280 nan 0.000 0.581 303 A N 2.739 125.668 122.820 0.182 0.000 2.588 303 A HA 0.608 4.927 4.320 -0.001 0.000 0.290 303 A C -1.162 176.533 177.584 0.185 0.000 1.136 303 A CA -1.037 51.098 52.037 0.163 0.000 0.681 303 A CB 1.528 20.606 19.000 0.129 0.000 1.282 303 A HN 0.626 nan 8.150 nan 0.000 0.421 304 K N 0.706 121.227 120.400 0.202 0.000 2.316 304 K HA 0.466 4.785 4.320 -0.001 0.000 0.251 304 K C -1.005 175.744 176.600 0.247 0.000 0.934 304 K CA -0.714 55.686 56.287 0.188 0.000 0.802 304 K CB 1.699 34.273 32.500 0.123 0.000 1.171 304 K HN 0.868 nan 8.250 nan 0.000 0.426 305 D N 0.155 120.685 120.400 0.216 0.000 2.414 305 D HA -0.061 4.579 4.640 -0.001 0.000 0.259 305 D C 0.969 177.280 176.300 0.019 0.000 1.269 305 D CA -0.242 53.836 54.000 0.129 0.000 1.028 305 D CB 0.274 41.154 40.800 0.133 0.000 1.093 305 D HN 0.394 nan 8.370 nan 0.000 0.545 306 S N -1.246 114.416 115.700 -0.063 0.000 2.420 306 S HA -0.242 4.228 4.470 -0.001 0.000 0.237 306 S C 1.286 175.888 174.600 0.003 0.000 1.023 306 S CA 1.204 59.380 58.200 -0.041 0.000 0.991 306 S CB -0.463 62.702 63.200 -0.059 0.000 0.792 306 S HN 0.503 nan 8.310 nan 0.000 0.488 307 E N 0.740 120.952 120.200 0.019 0.000 2.474 307 E HA 0.364 4.714 4.350 -0.001 0.000 0.195 307 E C 1.228 177.850 176.600 0.037 0.000 1.039 307 E CA 0.395 56.812 56.400 0.028 0.000 0.881 307 E CB -0.018 29.701 29.700 0.031 0.000 0.970 307 E HN 0.624 nan 8.360 nan 0.000 0.486 308 G N 0.099 108.926 108.800 0.045 0.000 2.153 308 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.252 308 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.252 308 G C 0.239 175.175 174.900 0.060 0.000 0.994 308 G CA 0.412 45.543 45.100 0.052 0.000 0.698 308 G HN 0.183 nan 8.290 nan 0.000 0.521 309 V N 0.742 120.699 119.914 0.070 0.000 2.546 309 V HA 0.291 4.411 4.120 -0.001 0.000 0.284 309 V C 0.827 176.980 176.094 0.098 0.000 1.050 309 V CA -0.438 61.907 62.300 0.075 0.000 0.981 309 V CB 1.538 33.406 31.823 0.074 0.000 0.990 309 V HN 0.406 nan 8.190 nan 0.000 0.474 310 E N 5.022 125.275 120.200 0.089 0.000 2.257 310 E HA 0.393 4.743 4.350 -0.001 0.000 0.278 310 E C -0.323 176.354 176.600 0.128 0.000 1.049 310 E CA 0.034 56.498 56.400 0.106 0.000 0.876 310 E CB 0.815 30.564 29.700 0.081 0.000 1.035 310 E HN 0.636 nan 8.360 nan 0.000 0.419 311 I N -1.014 119.649 120.570 0.155 0.000 3.206 311 I HA 0.560 4.730 4.170 -0.001 0.000 0.313 311 I C -0.581 175.624 176.117 0.147 0.000 1.103 311 I CA -1.318 60.076 61.300 0.157 0.000 0.985 311 I CB 1.898 40.003 38.000 0.175 0.000 1.240 311 I HN 0.258 nan 8.210 nan 0.000 0.464 312 M N 2.835 122.515 119.600 0.133 0.000 2.465 312 M HA 0.540 5.020 4.480 -0.001 0.000 0.316 312 M C -1.313 175.052 176.300 0.108 0.000 1.121 312 M CA -0.575 54.767 55.300 0.070 0.000 0.934 312 M CB 2.561 35.148 32.600 -0.022 0.000 1.692 312 M HN 0.446 nan 8.290 nan 0.000 0.444 313 L N 1.599 122.823 121.223 0.002 0.000 2.295 313 L HA 0.761 5.100 4.340 -0.001 0.000 0.285 313 L C 0.357 177.245 176.870 0.029 0.000 1.035 313 L CA -0.637 54.164 54.840 -0.064 0.000 0.806 313 L CB 1.682 43.575 42.059 -0.277 0.000 1.214 313 L HN 0.832 nan 8.230 nan 0.000 0.426 314 G N 2.448 111.298 108.800 0.084 0.000 2.470 314 G HA2 0.601 4.561 3.960 -0.001 0.000 0.320 314 G HA3 0.601 4.561 3.960 -0.001 0.000 0.320 314 G C -1.032 173.872 174.900 0.007 0.000 1.245 314 G CA -0.344 44.823 45.100 0.111 0.000 0.935 314 G HN 0.285 nan 8.290 nan 0.000 0.476 315 V N 1.377 121.283 119.914 -0.013 0.000 2.398 315 V HA 0.684 4.804 4.120 -0.001 0.000 0.286 315 V C 0.443 176.474 176.094 -0.106 0.000 1.026 315 V CA -0.621 61.644 62.300 -0.057 0.000 0.868 315 V CB 0.302 32.041 31.823 -0.141 0.000 0.982 315 V HN 1.235 nan 8.190 nan 0.000 0.443 316 C N 2.383 121.700 119.300 0.029 0.000 3.284 316 C HA 0.841 5.300 4.460 -0.001 0.000 0.348 316 C C 1.571 176.776 174.990 0.358 0.000 1.448 316 C CA -0.100 59.012 59.018 0.156 0.000 1.223 316 C CB 1.181 28.938 27.740 0.028 0.000 1.588 316 C HN 0.988 nan 8.230 nan 0.000 0.451 317 A N 0.996 123.851 122.820 0.058 0.000 1.933 317 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 317 A C 2.232 179.722 177.584 -0.156 0.000 1.175 317 A CA 3.083 54.752 52.037 -0.614 0.000 0.628 317 A CB -1.232 17.124 19.000 -1.074 0.000 0.814 317 A HN 1.806 nan 8.150 nan 0.000 0.444 318 S N -1.710 113.915 115.700 -0.126 0.000 2.357 318 S HA 0.395 4.865 4.470 -0.001 0.000 0.221 318 S C 1.177 175.565 174.600 -0.354 0.000 1.031 318 S CA 1.173 59.280 58.200 -0.155 0.000 0.982 318 S CB -0.484 62.639 63.200 -0.129 0.000 0.853 318 S HN 1.536 nan 8.310 nan 0.000 0.458 319 G N 0.558 109.006 108.800 -0.588 0.000 2.441 319 G HA2 0.403 4.362 3.960 -0.001 0.000 0.225 319 G HA3 0.403 4.362 3.960 -0.001 0.000 0.225 319 G C -2.066 172.165 174.900 -1.115 0.000 1.200 319 G CA -0.452 43.816 45.100 -1.385 0.000 0.947 319 G HN 0.499 nan 8.290 nan 0.000 0.484 320 L N 1.271 121.918 121.223 -0.959 0.000 2.264 320 L HA 0.771 5.110 4.340 -0.001 0.000 0.289 320 L C -0.342 176.420 176.870 -0.180 0.000 1.044 320 L CA -0.514 54.092 54.840 -0.391 0.000 0.807 320 L CB 0.648 42.614 42.059 -0.155 0.000 1.192 320 L HN 0.439 nan 8.230 nan 0.000 0.425 321 L N 5.929 127.052 121.223 -0.166 0.000 2.330 321 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 321 L C -0.602 176.116 176.870 -0.254 0.000 1.013 321 L CA -0.777 53.912 54.840 -0.252 0.000 0.816 321 L CB 1.851 43.748 42.059 -0.269 0.000 1.287 321 L HN 0.495 nan 8.230 nan 0.000 0.435 322 I N 1.261 121.592 120.570 -0.399 0.000 2.466 322 I HA 0.391 4.561 4.170 -0.001 0.000 0.289 322 I C -1.323 174.521 176.117 -0.455 0.000 1.026 322 I CA -0.600 60.548 61.300 -0.254 0.000 1.078 322 I CB 1.801 39.780 38.000 -0.036 0.000 1.249 322 I HN 0.401 nan 8.210 nan 0.000 0.429 323 Y N 4.400 124.689 120.300 -0.018 0.000 2.446 323 Y HA 0.661 5.210 4.550 -0.001 0.000 0.345 323 Y C -0.073 175.837 175.900 0.016 0.000 0.984 323 Y CA -0.809 57.284 58.100 -0.012 0.000 1.058 323 Y CB 2.089 40.533 38.460 -0.028 0.000 1.220 323 Y HN 0.441 nan 8.280 nan 0.000 0.455 324 R N 2.071 122.666 120.500 0.158 0.000 2.514 324 R HA 0.293 4.633 4.340 -0.001 0.000 0.296 324 R C -1.472 174.888 176.300 0.101 0.000 1.012 324 R CA -0.397 55.774 56.100 0.118 0.000 0.897 324 R CB 0.791 31.143 30.300 0.086 0.000 1.184 324 R HN 0.853 nan 8.270 nan 0.000 0.440 325 D N 3.780 124.232 120.400 0.087 0.000 2.775 325 D HA -0.184 4.456 4.640 -0.001 0.000 0.235 325 D C -0.198 176.138 176.300 0.060 0.000 1.120 325 D CA 1.258 55.296 54.000 0.063 0.000 0.708 325 D CB -0.557 40.273 40.800 0.049 0.000 1.084 325 D HN 0.891 nan 8.370 nan 0.000 0.434 326 R N -2.171 118.367 120.500 0.064 0.000 4.016 326 R HA -0.217 4.122 4.340 -0.001 0.000 0.385 326 R C 0.156 176.527 176.300 0.119 0.000 1.158 326 R CA 1.018 57.147 56.100 0.048 0.000 1.117 326 R CB -1.162 29.146 30.300 0.013 0.000 1.635 326 R HN 0.413 nan 8.270 nan 0.000 0.560 327 L N 1.043 122.354 121.223 0.148 0.000 2.282 327 L HA 0.347 4.686 4.340 -0.001 0.000 0.288 327 L C 0.682 177.639 176.870 0.144 0.000 1.033 327 L CA -0.581 54.334 54.840 0.125 0.000 0.807 327 L CB 1.531 43.626 42.059 0.060 0.000 1.209 327 L HN 0.067 nan 8.230 nan 0.000 0.423 328 R N 3.900 124.444 120.500 0.075 0.000 2.296 328 R HA 0.175 4.514 4.340 -0.001 0.000 0.323 328 R C 0.877 177.063 176.300 -0.190 0.000 1.067 328 R CA 0.004 55.954 56.100 -0.250 0.000 0.946 328 R CB 0.413 30.530 30.300 -0.304 0.000 0.991 328 R HN 0.742 nan 8.270 nan 0.000 0.448 329 I N -0.130 120.313 120.570 -0.212 0.000 4.082 329 I HA 0.416 4.585 4.170 -0.001 0.000 0.337 329 I C -0.241 175.774 176.117 -0.169 0.000 1.352 329 I CA -0.409 60.812 61.300 -0.131 0.000 1.097 329 I CB 0.342 38.310 38.000 -0.054 0.000 1.048 329 I HN 0.359 nan 8.210 nan 0.000 0.393 330 N N 1.745 120.287 118.700 -0.264 0.000 3.127 330 N HA 0.463 5.202 4.740 -0.001 0.000 0.239 330 N C -1.765 173.481 175.510 -0.441 0.000 1.407 330 N CA -0.599 52.245 53.050 -0.343 0.000 0.891 330 N CB 2.399 40.704 38.487 -0.304 0.000 1.447 330 N HN 0.286 nan 8.380 nan 0.000 0.507 331 R N 1.628 121.774 120.500 -0.590 0.000 2.515 331 R HA 0.455 4.794 4.340 -0.001 0.000 0.278 331 R C -1.634 174.249 176.300 -0.694 0.000 1.107 331 R CA -0.398 55.392 56.100 -0.517 0.000 0.945 331 R CB 0.627 30.720 30.300 -0.346 0.000 1.219 331 R HN 0.372 nan 8.270 nan 0.000 0.434 332 F N 3.255 123.084 119.950 -0.202 0.000 2.375 332 F HA 0.539 5.066 4.527 -0.001 0.000 0.361 332 F C 0.716 176.339 175.800 -0.296 0.000 1.117 332 F CA -0.697 57.195 58.000 -0.180 0.000 1.037 332 F CB 1.972 40.909 39.000 -0.104 0.000 1.192 332 F HN 0.602 nan 8.300 nan 0.000 0.452 333 A N 3.190 125.961 122.820 -0.082 0.000 2.445 333 A HA 0.115 4.434 4.320 -0.001 0.000 0.242 333 A C 0.693 178.257 177.584 -0.034 0.000 1.075 333 A CA -0.424 51.527 52.037 -0.142 0.000 0.777 333 A CB 0.310 19.274 19.000 -0.060 0.000 1.013 333 A HN 1.060 nan 8.150 nan 0.000 0.493 334 W N 1.347 122.684 121.300 0.062 0.000 2.342 334 W HA -0.069 4.590 4.660 -0.001 0.000 0.297 334 W C -0.899 175.641 176.519 0.036 0.000 1.213 334 W CA 1.295 58.669 57.345 0.048 0.000 1.251 334 W CB -1.023 28.369 29.460 -0.113 0.000 1.136 334 W HN 0.585 nan 8.180 nan 0.000 0.526 335 P HA -0.168 nan 4.420 nan 0.000 0.222 335 P C 1.206 178.610 177.300 0.173 0.000 1.147 335 P CA 1.470 64.665 63.100 0.158 0.000 0.790 335 P CB -0.019 31.737 31.700 0.093 0.000 0.780 336 K N -0.988 119.511 120.400 0.166 0.000 2.400 336 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 336 K C 0.282 176.983 176.600 0.169 0.000 1.033 336 K CA 0.121 56.493 56.287 0.141 0.000 1.021 336 K CB -0.249 32.325 32.500 0.122 0.000 0.808 336 K HN 0.082 nan 8.250 nan 0.000 0.505 337 V N 2.849 122.922 119.914 0.265 0.000 2.385 337 V HA 0.131 4.250 4.120 -0.001 0.000 0.269 337 V C 1.409 177.634 176.094 0.220 0.000 1.043 337 V CA -0.051 62.403 62.300 0.258 0.000 0.906 337 V CB 0.983 33.072 31.823 0.444 0.000 0.995 337 V HN 0.073 nan 8.190 nan 0.000 0.467 338 L N 3.612 124.896 121.223 0.101 0.000 2.463 338 L HA 0.352 4.692 4.340 -0.001 0.000 0.219 338 L C 0.893 177.772 176.870 0.015 0.000 1.088 338 L CA 0.583 55.459 54.840 0.060 0.000 0.849 338 L CB 0.107 42.185 42.059 0.032 0.000 1.012 338 L HN 0.517 nan 8.230 nan 0.000 0.468 339 K N 0.566 120.973 120.400 0.012 0.000 2.557 339 K HA 0.538 4.858 4.320 -0.001 0.000 0.257 339 K C -1.741 174.880 176.600 0.035 0.000 0.933 339 K CA -0.497 55.794 56.287 0.007 0.000 0.820 339 K CB 2.375 34.877 32.500 0.002 0.000 1.330 339 K HN -0.133 nan 8.250 nan 0.000 0.432 340 I N 2.093 122.717 120.570 0.090 0.000 2.498 340 I HA 0.436 4.606 4.170 -0.001 0.000 0.290 340 I C -0.730 175.637 176.117 0.417 0.000 1.032 340 I CA -0.472 60.938 61.300 0.183 0.000 1.073 340 I CB 2.203 40.321 38.000 0.197 0.000 1.251 340 I HN 0.486 nan 8.210 nan 0.000 0.426 341 S N 3.859 119.772 115.700 0.355 0.000 2.596 341 S HA 0.729 5.199 4.470 -0.001 0.000 0.270 341 S C -1.472 173.307 174.600 0.297 0.000 1.155 341 S CA -0.839 57.504 58.200 0.239 0.000 0.827 341 S CB 2.097 65.338 63.200 0.068 0.000 1.130 341 S HN 0.614 nan 8.310 nan 0.000 0.467 342 Y N -0.461 119.830 120.300 -0.016 0.000 2.588 342 Y HA 0.846 5.395 4.550 -0.001 0.000 0.343 342 Y C -1.109 174.861 175.900 0.118 0.000 1.065 342 Y CA -1.086 57.081 58.100 0.112 0.000 1.038 342 Y CB 1.504 40.000 38.460 0.059 0.000 1.297 342 Y HN 0.737 nan 8.280 nan 0.000 0.467 343 K N 3.175 123.697 120.400 0.204 0.000 2.589 343 K HA 0.585 4.904 4.320 -0.001 0.000 0.253 343 K C -0.625 176.138 176.600 0.273 0.000 0.974 343 K CA -0.477 55.879 56.287 0.115 0.000 0.835 343 K CB 1.346 33.910 32.500 0.107 0.000 1.272 343 K HN 1.034 nan 8.250 nan 0.000 0.444 344 R N 1.686 122.377 120.500 0.318 0.000 3.923 344 R HA -0.348 3.992 4.340 -0.001 0.000 0.400 344 R C 0.812 177.327 176.300 0.357 0.000 0.241 344 R CA 1.325 57.605 56.100 0.301 0.000 1.284 344 R CB -1.680 28.711 30.300 0.151 0.000 1.006 344 R HN 0.855 nan 8.270 nan 0.000 0.559 345 N N 1.614 120.445 118.700 0.219 0.000 2.430 345 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 345 N C -0.450 175.145 175.510 0.142 0.000 1.032 345 N CA 0.783 53.930 53.050 0.162 0.000 0.893 345 N CB -0.093 38.464 38.487 0.116 0.000 0.957 345 N HN 0.203 nan 8.380 nan 0.000 0.442 346 N N -0.152 118.634 118.700 0.143 0.000 2.314 346 N HA 0.183 4.923 4.740 -0.001 0.000 0.304 346 N C -1.397 174.098 175.510 -0.025 0.000 1.073 346 N CA -0.397 52.636 53.050 -0.028 0.000 0.822 346 N CB 1.501 39.867 38.487 -0.201 0.000 1.280 346 N HN -0.037 nan 8.380 nan 0.000 0.489 347 F N 2.013 121.805 119.950 -0.264 0.000 2.495 347 F HA 0.547 5.073 4.527 -0.001 0.000 0.327 347 F C -1.474 174.185 175.800 -0.234 0.000 1.103 347 F CA -0.710 57.251 58.000 -0.064 0.000 0.949 347 F CB 0.807 39.871 39.000 0.106 0.000 1.142 347 F HN 0.349 nan 8.300 nan 0.000 0.457 348 Y N 6.160 126.151 120.300 -0.516 0.000 2.477 348 Y HA 0.613 5.162 4.550 -0.001 0.000 0.347 348 Y C -0.410 175.177 175.900 -0.522 0.000 0.981 348 Y CA -1.271 56.608 58.100 -0.368 0.000 1.033 348 Y CB 1.814 40.168 38.460 -0.176 0.000 1.245 348 Y HN 0.593 nan 8.280 nan 0.000 0.455 349 I N -0.314 120.163 120.570 -0.155 0.000 2.646 349 I HA 0.676 4.846 4.170 -0.001 0.000 0.299 349 I C -1.062 175.003 176.117 -0.088 0.000 1.036 349 I CA -1.173 60.052 61.300 -0.125 0.000 1.074 349 I CB 2.299 40.218 38.000 -0.134 0.000 1.258 349 I HN 0.455 nan 8.210 nan 0.000 0.430 350 K N 6.632 126.996 120.400 -0.060 0.000 2.206 350 K HA 0.725 5.045 4.320 -0.001 0.000 0.264 350 K C -1.079 175.487 176.600 -0.056 0.000 0.967 350 K CA -0.675 55.577 56.287 -0.058 0.000 0.844 350 K CB 1.683 34.160 32.500 -0.038 0.000 1.099 350 K HN 0.849 nan 8.250 nan 0.000 0.441 351 I N -0.177 120.347 120.570 -0.077 0.000 3.145 351 I HA 0.541 4.711 4.170 -0.001 0.000 0.313 351 I C -1.075 174.972 176.117 -0.118 0.000 1.122 351 I CA -1.401 59.862 61.300 -0.063 0.000 0.987 351 I CB 2.239 40.212 38.000 -0.045 0.000 1.236 351 I HN 0.442 nan 8.210 nan 0.000 0.453 352 R N 2.484 122.908 120.500 -0.127 0.000 2.278 352 R HA 0.476 4.816 4.340 -0.001 0.000 0.322 352 R C -2.570 173.551 176.300 -0.299 0.000 1.058 352 R CA -1.528 54.422 56.100 -0.250 0.000 0.991 352 R CB 0.833 31.049 30.300 -0.139 0.000 1.140 352 R HN 0.421 nan 8.270 nan 0.000 0.518 353 P HA 0.257 nan 4.420 nan 0.000 0.274 353 P C 0.143 177.303 177.300 -0.233 0.000 1.246 353 P CA 0.038 62.949 63.100 -0.314 0.000 0.795 353 P CB 0.956 32.503 31.700 -0.256 0.000 1.006 354 G N 0.224 109.000 108.800 -0.041 0.000 2.699 354 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 354 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 354 G C 0.579 175.447 174.900 -0.053 0.000 1.301 354 G CA 0.027 45.152 45.100 0.041 0.000 0.816 354 G HN 0.556 nan 8.290 nan 0.000 0.595 355 E N -0.705 119.421 120.200 -0.124 0.000 2.152 355 E HA 0.053 4.403 4.350 -0.001 0.000 0.192 355 E C 1.390 177.624 176.600 -0.611 0.000 0.983 355 E CA 1.289 57.436 56.400 -0.422 0.000 0.818 355 E CB -0.070 29.248 29.700 -0.636 0.000 0.758 355 E HN 0.449 nan 8.360 nan 0.000 0.467 356 F N 0.930 120.905 119.950 0.042 0.000 2.639 356 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 356 F C -0.258 175.560 175.800 0.031 0.000 1.097 356 F CA -0.177 57.845 58.000 0.037 0.000 1.294 356 F CB 0.333 39.359 39.000 0.045 0.000 1.027 356 F HN -0.128 nan 8.300 nan 0.000 0.550 357 E N 0.984 121.235 120.200 0.085 0.000 2.183 357 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 357 E C 0.530 177.168 176.600 0.064 0.000 1.364 357 E CA 0.284 56.691 56.400 0.012 0.000 0.700 357 E CB -1.329 28.373 29.700 0.003 0.000 1.106 357 E HN 0.653 nan 8.360 nan 0.000 0.347 358 Q N -0.520 119.374 119.800 0.157 0.000 2.282 358 Q HA 0.196 4.535 4.340 -0.001 0.000 0.206 358 Q C 0.237 176.421 176.000 0.306 0.000 0.878 358 Q CA 0.429 56.372 55.803 0.233 0.000 0.944 358 Q CB 0.390 29.296 28.738 0.280 0.000 1.100 358 Q HN 0.486 nan 8.270 nan 0.000 0.509 359 F N -2.345 117.635 119.950 0.049 0.000 2.713 359 F HA 0.557 5.084 4.527 -0.001 0.000 0.311 359 F C -1.489 174.329 175.800 0.030 0.000 1.141 359 F CA -1.328 56.693 58.000 0.033 0.000 0.939 359 F CB 1.285 40.303 39.000 0.030 0.000 1.325 359 F HN -0.329 nan 8.300 nan 0.000 0.453 360 E N 1.054 121.295 120.200 0.067 0.000 2.191 360 E HA 0.569 4.919 4.350 -0.001 0.000 0.274 360 E C -1.418 175.205 176.600 0.039 0.000 0.948 360 E CA -1.195 55.175 56.400 -0.050 0.000 0.802 360 E CB 2.116 31.819 29.700 0.007 0.000 1.137 360 E HN 0.632 nan 8.360 nan 0.000 0.397 361 S N 1.151 116.822 115.700 -0.048 0.000 2.547 361 S HA 0.402 4.871 4.470 -0.001 0.000 0.281 361 S C -1.105 173.482 174.600 -0.021 0.000 1.118 361 S CA -0.579 57.638 58.200 0.028 0.000 0.947 361 S CB 1.624 64.852 63.200 0.047 0.000 1.053 361 S HN 0.370 nan 8.310 nan 0.000 0.482 362 T N 5.027 119.573 114.554 -0.013 0.000 2.758 362 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 362 T C -0.343 174.347 174.700 -0.017 0.000 0.981 362 T CA -0.328 61.753 62.100 -0.032 0.000 0.965 362 T CB 0.273 69.100 68.868 -0.067 0.000 0.927 362 T HN 0.537 nan 8.240 nan 0.000 0.448 363 I N 2.372 122.913 120.570 -0.049 0.000 2.412 363 I HA 0.651 4.821 4.170 -0.001 0.000 0.296 363 I C 0.779 176.801 176.117 -0.159 0.000 0.987 363 I CA -0.797 60.425 61.300 -0.130 0.000 1.180 363 I CB 1.749 39.642 38.000 -0.178 0.000 1.340 363 I HN 0.657 nan 8.210 nan 0.000 0.455 364 G N 4.907 113.507 108.800 -0.333 0.000 2.524 364 G HA2 0.779 4.738 3.960 -0.001 0.000 0.310 364 G HA3 0.779 4.738 3.960 -0.001 0.000 0.310 364 G C -1.462 172.988 174.900 -0.751 0.000 1.279 364 G CA -0.321 44.550 45.100 -0.381 0.000 0.974 364 G HN 0.347 nan 8.290 nan 0.000 0.484 365 F N -0.314 119.579 119.950 -0.094 0.000 2.576 365 F HA 0.573 5.100 4.527 -0.001 0.000 0.313 365 F C 0.200 175.996 175.800 -0.007 0.000 1.078 365 F CA -0.939 57.076 58.000 0.026 0.000 0.921 365 F CB 3.091 42.180 39.000 0.147 0.000 1.232 365 F HN 0.333 nan 8.300 nan 0.000 0.459 366 K N 2.663 123.180 120.400 0.196 0.000 2.265 366 K HA 0.705 5.024 4.320 -0.001 0.000 0.267 366 K C -1.442 175.244 176.600 0.144 0.000 0.994 366 K CA -0.397 55.964 56.287 0.124 0.000 0.860 366 K CB 0.857 33.409 32.500 0.087 0.000 1.099 366 K HN 0.569 nan 8.250 nan 0.000 0.448 367 L N 5.847 127.144 121.223 0.124 0.000 2.400 367 L HA 0.452 4.791 4.340 -0.001 0.000 0.264 367 L C -1.658 175.262 176.870 0.084 0.000 1.061 367 L CA -2.118 52.784 54.840 0.104 0.000 0.799 367 L CB 1.112 43.222 42.059 0.086 0.000 1.240 367 L HN 0.594 nan 8.230 nan 0.000 0.461 368 P HA -0.080 nan 4.420 nan 0.000 0.220 368 P C -1.131 176.203 177.300 0.058 0.000 1.148 368 P CA 1.071 64.203 63.100 0.053 0.000 0.803 368 P CB 0.069 31.791 31.700 0.037 0.000 0.782 369 N N -4.941 113.798 118.700 0.065 0.000 3.116 369 N HA 0.016 4.756 4.740 -0.001 0.000 0.244 369 N C 0.539 176.112 175.510 0.106 0.000 1.485 369 N CA -0.813 52.288 53.050 0.086 0.000 0.884 369 N CB -0.383 38.147 38.487 0.071 0.000 1.415 369 N HN -0.247 nan 8.380 nan 0.000 0.524 370 H N 0.033 119.140 119.070 0.062 0.000 2.387 370 H HA 0.022 4.577 4.556 -0.001 0.000 0.299 370 H C 1.028 176.376 175.328 0.033 0.000 1.099 370 H CA 1.786 57.878 56.048 0.074 0.000 1.315 370 H CB 0.298 30.114 29.762 0.090 0.000 1.380 370 H HN 0.529 nan 8.280 nan 0.000 0.513 371 R N 0.122 120.598 120.500 -0.039 0.000 2.075 371 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 371 R C 2.750 178.975 176.300 -0.126 0.000 1.126 371 R CA 1.104 57.143 56.100 -0.102 0.000 0.963 371 R CB -0.248 30.057 30.300 0.008 0.000 0.858 371 R HN 0.302 nan 8.270 nan 0.000 0.435 372 A N 1.193 123.977 122.820 -0.060 0.000 1.908 372 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 372 A C 2.347 179.900 177.584 -0.050 0.000 1.181 372 A CA 1.857 53.878 52.037 -0.026 0.000 0.627 372 A CB -0.711 18.299 19.000 0.017 0.000 0.818 372 A HN 0.416 nan 8.150 nan 0.000 0.445 373 A N -0.494 122.278 122.820 -0.080 0.000 1.930 373 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 373 A C 2.069 179.552 177.584 -0.168 0.000 1.175 373 A CA 2.178 54.188 52.037 -0.045 0.000 0.627 373 A CB -0.346 18.690 19.000 0.060 0.000 0.815 373 A HN 0.469 nan 8.150 nan 0.000 0.443 374 K N 0.035 120.168 120.400 -0.445 0.000 2.103 374 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 374 K C 2.138 178.668 176.600 -0.117 0.000 1.052 374 K CA 1.292 57.239 56.287 -0.568 0.000 0.945 374 K CB -0.242 31.789 32.500 -0.780 0.000 0.722 374 K HN 0.417 nan 8.250 nan 0.000 0.443 375 R N -0.072 120.379 120.500 -0.082 0.000 2.081 375 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 375 R C 2.192 178.498 176.300 0.009 0.000 1.131 375 R CA 1.418 57.526 56.100 0.013 0.000 0.960 375 R CB -0.610 29.705 30.300 0.025 0.000 0.856 375 R HN 0.184 nan 8.270 nan 0.000 0.436 376 L N 0.243 121.399 121.223 -0.112 0.000 2.012 376 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 376 L C 2.030 178.728 176.870 -0.286 0.000 1.073 376 L CA 1.741 56.310 54.840 -0.452 0.000 0.748 376 L CB -0.837 40.790 42.059 -0.720 0.000 0.891 376 L HN 0.254 nan 8.230 nan 0.000 0.431 377 W N 0.768 121.954 121.300 -0.189 0.000 2.333 377 W HA -0.300 4.359 4.660 -0.001 0.000 0.316 377 W C 2.630 179.199 176.519 0.083 0.000 1.215 377 W CA 2.393 59.823 57.345 0.141 0.000 1.278 377 W CB -0.309 29.273 29.460 0.204 0.000 1.154 377 W HN 0.071 nan 8.180 nan 0.000 0.486 378 K N 0.352 120.677 120.400 -0.126 0.000 2.032 378 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 378 K C 1.948 178.403 176.600 -0.242 0.000 1.048 378 K CA 2.267 58.354 56.287 -0.333 0.000 0.927 378 K CB -1.101 31.398 32.500 -0.002 0.000 0.712 378 K HN 0.175 nan 8.250 nan 0.000 0.441 379 V N 0.024 119.892 119.914 -0.076 0.000 2.295 379 V HA -0.347 3.772 4.120 -0.001 0.000 0.246 379 V C 2.461 178.572 176.094 0.027 0.000 1.049 379 V CA 1.984 64.307 62.300 0.039 0.000 1.024 379 V CB -0.481 31.419 31.823 0.129 0.000 0.648 379 V HN 0.453 nan 8.190 nan 0.000 0.447 380 C N -0.722 118.530 119.300 -0.080 0.000 2.398 380 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 380 C C 2.733 177.539 174.990 -0.308 0.000 1.222 380 C CA 1.224 60.208 59.018 -0.057 0.000 1.746 380 C CB -0.972 26.887 27.740 0.198 0.000 2.039 380 C HN 0.452 nan 8.230 nan 0.000 0.470 381 V N 0.539 120.227 119.914 -0.377 0.000 2.343 381 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 381 V C 2.351 178.271 176.094 -0.291 0.000 1.051 381 V CA 2.086 64.129 62.300 -0.428 0.000 1.036 381 V CB -0.722 30.676 31.823 -0.708 0.000 0.654 381 V HN 0.608 nan 8.190 nan 0.000 0.451 382 E N -0.823 119.248 120.200 -0.214 0.000 2.077 382 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 382 E C 2.182 178.713 176.600 -0.115 0.000 0.989 382 E CA 1.649 57.983 56.400 -0.110 0.000 0.800 382 E CB -0.187 29.509 29.700 -0.006 0.000 0.746 382 E HN 0.701 nan 8.360 nan 0.000 0.452 383 H N -0.960 118.043 119.070 -0.111 0.000 2.326 383 H HA -0.100 4.456 4.556 -0.001 0.000 0.301 383 H C 2.007 177.059 175.328 -0.460 0.000 1.081 383 H CA 1.843 57.848 56.048 -0.072 0.000 1.334 383 H CB -0.257 29.602 29.762 0.161 0.000 1.385 383 H HN 0.236 nan 8.280 nan 0.000 0.504 384 H N -0.364 118.169 119.070 -0.895 0.000 2.289 384 H HA -0.173 4.382 4.556 -0.001 0.000 0.296 384 H C 1.965 177.060 175.328 -0.390 0.000 1.091 384 H CA 2.508 58.035 56.048 -0.868 0.000 1.274 384 H CB -0.120 29.239 29.762 -0.672 0.000 1.364 384 H HN 0.259 nan 8.280 nan 0.000 0.490 385 T N 0.058 114.526 114.554 -0.142 0.000 2.746 385 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 385 T C 1.702 176.223 174.700 -0.298 0.000 1.039 385 T CA 1.394 63.401 62.100 -0.154 0.000 1.142 385 T CB -0.582 68.187 68.868 -0.165 0.000 0.866 385 T HN 0.296 nan 8.240 nan 0.000 0.444 386 F N 0.971 120.537 119.950 -0.640 0.000 2.113 386 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 386 F C 1.441 176.770 175.800 -0.785 0.000 1.103 386 F CA 1.003 58.420 58.000 -0.972 0.000 1.248 386 F CB -0.310 37.537 39.000 -1.922 0.000 0.999 386 F HN 0.082 nan 8.300 nan 0.000 0.475 387 F N 0.034 119.799 119.950 -0.307 0.000 2.797 387 F HA 0.172 4.698 4.527 -0.001 0.000 0.302 387 F C 2.322 178.000 175.800 -0.203 0.000 1.130 387 F CA 0.332 58.211 58.000 -0.202 0.000 1.387 387 F CB -0.707 38.322 39.000 0.047 0.000 1.107 387 F HN -0.094 nan 8.300 nan 0.000 0.577 388 R N 0.226 120.641 120.500 -0.142 0.000 2.052 388 R HA -0.070 4.269 4.340 -0.001 0.000 0.226 388 R C 1.725 177.930 176.300 -0.159 0.000 1.145 388 R CA 1.152 57.175 56.100 -0.128 0.000 0.952 388 R CB -0.352 29.869 30.300 -0.131 0.000 0.847 388 R HN 0.115 nan 8.270 nan 0.000 0.431 389 L N 1.203 122.275 121.223 -0.251 0.000 2.450 389 L HA 0.010 4.349 4.340 -0.001 0.000 0.224 389 L C 1.020 177.685 176.870 -0.343 0.000 1.149 389 L CA 0.953 55.623 54.840 -0.283 0.000 0.816 389 L CB -1.042 40.815 42.059 -0.337 0.000 0.932 389 L HN 0.220 nan 8.230 nan 0.000 0.449 390 L N 0.000 120.993 121.223 -0.384 0.000 2.949 390 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 390 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 390 L CB 0.000 41.794 42.059 -0.442 0.000 0.961 390 L HN 0.000 nan 8.230 nan 0.000 0.502