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 3a60_1_B DATA FIRST_RESID 85 DATA SEQUENCE KIRPECFELL RVLGKGGYGK VFQVRKVTGA NTGKIFAMKV LKKXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXKHPF IVDLIYAFQT GGKLYLILEY LSGGELFMQL DATA SEQUENCE EREGIFMEDT ACFYLAEISM ALGHLHQKGI IYRDLKPENI MLNHQGHVKL DATA SEQUENCE TDFGLCKESX XXXXXXXXXC GTIEYMAPEI LMRSGHNRAV DWWSLGALMY DATA SEQUENCE DMLTGAPPFT GENRKKTIDK ILKCKLNLPP YLTQEARDLL KKLLKRNAAS DATA SEQUENCE RLGAGPGDAG EVQAHPFFRH INWEELLARK VEPPFKPL 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 85 K HA 0.000 nan 4.320 nan 0.000 0.191 85 K C 0.000 176.441 176.600 -0.265 0.000 0.988 85 K CA 0.000 56.187 56.287 -0.166 0.000 0.838 85 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 86 I N 3.755 124.135 120.570 -0.317 0.000 3.015 86 I HA -0.044 4.124 4.170 -0.003 0.000 0.309 86 I C 0.524 176.203 176.117 -0.731 0.000 1.229 86 I CA 1.126 62.122 61.300 -0.506 0.000 1.430 86 I CB -1.735 35.959 38.000 -0.511 0.000 1.347 86 I HN 0.513 nan 8.210 nan 0.000 0.544 87 R N 7.750 127.718 120.500 -0.886 0.000 2.781 87 R HA 0.493 4.831 4.340 -0.003 0.000 0.269 87 R C -2.462 173.304 176.300 -0.890 0.000 1.025 87 R CA -1.462 53.986 56.100 -1.086 0.000 0.914 87 R CB 0.925 30.898 30.300 -0.545 0.000 1.236 87 R HN 0.152 nan 8.270 nan 0.000 0.465 88 P HA -0.203 nan 4.420 nan 0.000 0.218 88 P C 0.284 177.510 177.300 -0.123 0.000 1.146 88 P CA 1.469 64.397 63.100 -0.288 0.000 0.820 88 P CB 0.272 31.727 31.700 -0.409 0.000 0.778 89 E N -1.154 118.928 120.200 -0.197 0.000 2.482 89 E HA -0.021 4.328 4.350 -0.003 0.000 0.196 89 E C 1.655 178.122 176.600 -0.222 0.000 1.047 89 E CA 0.344 56.650 56.400 -0.157 0.000 0.869 89 E CB -1.046 28.564 29.700 -0.151 0.000 0.836 89 E HN 0.250 nan 8.360 nan 0.000 0.520 90 C N 0.733 119.810 119.300 -0.373 0.000 2.511 90 C HA 0.098 4.556 4.460 -0.003 0.000 0.277 90 C C 0.020 174.495 174.990 -0.858 0.000 1.451 90 C CA -0.010 58.617 59.018 -0.651 0.000 1.735 90 C CB -1.626 25.553 27.740 -0.935 0.000 1.704 90 C HN 0.112 nan 8.230 nan 0.000 0.571 91 F N 0.607 120.479 119.950 -0.129 0.000 2.576 91 F HA 0.468 4.993 4.527 -0.003 0.000 0.313 91 F C -0.158 175.603 175.800 -0.065 0.000 1.078 91 F CA -1.075 56.881 58.000 -0.073 0.000 0.921 91 F CB 1.159 40.135 39.000 -0.039 0.000 1.232 91 F HN 0.040 nan 8.300 nan 0.000 0.459 92 E N 2.207 122.498 120.200 0.151 0.000 2.187 92 E HA 0.578 4.926 4.350 -0.003 0.000 0.268 92 E C -1.665 174.966 176.600 0.053 0.000 0.896 92 E CA -0.901 55.534 56.400 0.059 0.000 0.766 92 E CB 1.458 31.176 29.700 0.030 0.000 1.142 92 E HN 0.302 nan 8.360 nan 0.000 0.408 93 L N 4.698 125.907 121.223 -0.022 0.000 2.369 93 L HA 0.122 4.460 4.340 -0.003 0.000 0.279 93 L C 0.524 177.405 176.870 0.018 0.000 1.108 93 L CA -0.103 54.704 54.840 -0.054 0.000 0.852 93 L CB -0.028 41.897 42.059 -0.224 0.000 1.169 93 L HN 0.842 nan 8.230 nan 0.000 0.452 94 L N 4.000 125.260 121.223 0.062 0.000 2.116 94 L HA 0.215 4.553 4.340 -0.003 0.000 0.200 94 L C 1.183 178.108 176.870 0.091 0.000 1.084 94 L CA 1.190 56.066 54.840 0.061 0.000 0.766 94 L CB -0.185 41.898 42.059 0.039 0.000 0.930 94 L HN 0.771 nan 8.230 nan 0.000 0.453 95 R N -1.710 118.872 120.500 0.137 0.000 2.781 95 R HA 0.632 4.970 4.340 -0.003 0.000 0.269 95 R C -1.541 174.901 176.300 0.237 0.000 1.025 95 R CA -0.829 55.367 56.100 0.160 0.000 0.914 95 R CB 1.380 31.743 30.300 0.105 0.000 1.236 95 R HN -0.211 nan 8.270 nan 0.000 0.465 96 V N 2.217 122.236 119.914 0.175 0.000 2.509 96 V HA 0.233 4.351 4.120 -0.003 0.000 0.284 96 V C 1.063 177.170 176.094 0.021 0.000 1.047 96 V CA -0.586 61.742 62.300 0.046 0.000 0.952 96 V CB 1.273 33.066 31.823 -0.049 0.000 0.988 96 V HN 0.699 nan 8.190 nan 0.000 0.469 97 L N 2.596 123.807 121.223 -0.019 0.000 2.470 97 L HA 0.572 4.910 4.340 -0.003 0.000 0.219 97 L C 0.990 177.857 176.870 -0.004 0.000 1.071 97 L CA 0.844 55.701 54.840 0.028 0.000 0.850 97 L CB 0.461 42.567 42.059 0.078 0.000 1.040 97 L HN 0.890 nan 8.230 nan 0.000 0.475 98 G N -1.144 107.616 108.800 -0.066 0.000 2.442 98 G HA2 0.181 4.139 3.960 -0.003 0.000 0.296 98 G HA3 0.181 4.139 3.960 -0.003 0.000 0.296 98 G C -0.579 174.264 174.900 -0.095 0.000 1.564 98 G CA -0.555 44.517 45.100 -0.047 0.000 0.828 98 G HN -0.321 nan 8.290 nan 0.000 0.571 99 K N 0.504 120.871 120.400 -0.055 0.000 2.426 99 K HA 0.134 4.452 4.320 -0.003 0.000 0.193 99 K C 1.531 178.134 176.600 0.004 0.000 1.028 99 K CA 0.398 56.651 56.287 -0.057 0.000 1.047 99 K CB 0.098 32.581 32.500 -0.027 0.000 0.821 99 K HN 1.059 nan 8.250 nan 0.000 0.513 100 G N 1.989 110.818 108.800 0.048 0.000 2.925 100 G HA2 0.046 4.004 3.960 -0.003 0.000 0.316 100 G HA3 0.046 4.004 3.960 -0.003 0.000 0.316 100 G C 0.843 175.939 174.900 0.326 0.000 0.265 100 G CA 1.048 46.252 45.100 0.173 0.000 1.208 100 G HN 0.508 nan 8.290 nan 0.000 0.208 101 G N 2.795 111.739 108.800 0.239 0.000 2.512 101 G HA2 0.103 4.062 3.960 -0.003 0.000 0.240 101 G HA3 0.103 4.062 3.960 -0.003 0.000 0.240 101 G C 0.052 175.144 174.900 0.320 0.000 1.246 101 G CA 0.480 45.777 45.100 0.328 0.000 0.919 101 G HN 2.156 nan 8.290 nan 0.000 0.577 102 Y N 0.164 120.537 120.300 0.121 0.000 2.352 102 Y HA 0.658 5.206 4.550 -0.003 0.000 0.326 102 Y C 0.791 176.712 175.900 0.035 0.000 1.166 102 Y CA -1.376 56.753 58.100 0.048 0.000 1.182 102 Y CB 0.821 39.303 38.460 0.036 0.000 1.216 102 Y HN 2.633 nan 8.280 nan 0.000 0.474 103 G N 2.074 110.818 108.800 -0.093 0.000 2.764 103 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.686 103 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.686 103 G C -1.211 173.567 174.900 -0.204 0.000 1.258 103 G CA -0.904 44.070 45.100 -0.210 0.000 0.846 103 G HN 0.823 nan 8.290 nan 0.000 0.596 104 K N -0.448 119.814 120.400 -0.231 0.000 2.087 104 K HA 0.720 5.038 4.320 -0.003 0.000 0.255 104 K C 0.115 176.470 176.600 -0.407 0.000 0.988 104 K CA -0.755 55.314 56.287 -0.363 0.000 0.915 104 K CB 1.964 34.109 32.500 -0.591 0.000 1.043 104 K HN 0.522 nan 8.250 nan 0.000 0.457 105 V N 3.300 122.968 119.914 -0.409 0.000 2.407 105 V HA 0.391 4.509 4.120 -0.003 0.000 0.291 105 V C -1.109 174.831 176.094 -0.257 0.000 1.018 105 V CA -0.691 61.461 62.300 -0.247 0.000 0.842 105 V CB 0.213 31.957 31.823 -0.131 0.000 0.996 105 V HN 0.516 nan 8.190 nan 0.000 0.426 106 F N 2.433 122.387 119.950 0.006 0.000 2.432 106 F HA 0.543 5.068 4.527 -0.003 0.000 0.329 106 F C 0.517 176.347 175.800 0.050 0.000 1.076 106 F CA -0.400 57.618 58.000 0.031 0.000 1.018 106 F CB 1.376 40.396 39.000 0.032 0.000 1.201 106 F HN 0.419 nan 8.300 nan 0.000 0.489 107 Q N 1.052 121.015 119.800 0.272 0.000 2.260 107 Q HA 0.726 5.064 4.340 -0.003 0.000 0.238 107 Q C -1.656 174.430 176.000 0.143 0.000 0.948 107 Q CA -0.559 55.335 55.803 0.152 0.000 0.895 107 Q CB 1.821 30.595 28.738 0.059 0.000 1.218 107 Q HN 0.641 nan 8.270 nan 0.000 0.470 108 V N 2.283 122.264 119.914 0.111 0.000 3.098 108 V HA 0.421 4.539 4.120 -0.003 0.000 0.294 108 V C -1.536 174.708 176.094 0.249 0.000 1.351 108 V CA -0.730 61.672 62.300 0.169 0.000 0.999 108 V CB 2.518 34.432 31.823 0.151 0.000 1.104 108 V HN 0.837 nan 8.190 nan 0.000 0.438 109 R N 3.024 123.670 120.500 0.242 0.000 2.407 109 R HA 0.455 4.793 4.340 -0.003 0.000 0.303 109 R C -0.568 175.911 176.300 0.298 0.000 0.981 109 R CA -0.767 55.477 56.100 0.239 0.000 0.905 109 R CB 1.804 32.173 30.300 0.116 0.000 1.099 109 R HN 0.562 nan 8.270 nan 0.000 0.459 110 K N 2.731 123.309 120.400 0.298 0.000 2.276 110 K HA 0.111 4.429 4.320 -0.003 0.000 0.285 110 K C 0.746 177.296 176.600 -0.085 0.000 1.062 110 K CA -0.226 56.047 56.287 -0.022 0.000 0.918 110 K CB 1.142 33.625 32.500 -0.027 0.000 1.055 110 K HN 0.317 nan 8.250 nan 0.000 0.477 111 V N 2.933 122.732 119.914 -0.191 0.000 2.273 111 V HA -0.151 3.967 4.120 -0.003 0.000 0.242 111 V C 1.570 177.575 176.094 -0.149 0.000 1.035 111 V CA 1.961 64.181 62.300 -0.132 0.000 1.013 111 V CB -0.091 31.655 31.823 -0.129 0.000 0.652 111 V HN 1.002 nan 8.190 nan 0.000 0.452 112 T N -2.044 112.374 114.554 -0.226 0.000 3.204 112 T HA 0.580 4.928 4.350 -0.003 0.000 0.312 112 T C 0.842 175.419 174.700 -0.205 0.000 1.254 112 T CA 0.294 62.277 62.100 -0.194 0.000 0.913 112 T CB 0.602 69.339 68.868 -0.217 0.000 2.143 112 T HN 1.361 nan 8.240 nan 0.000 0.569 113 G N -0.145 108.538 108.800 -0.195 0.000 2.806 113 G HA2 0.140 4.098 3.960 -0.003 0.000 0.236 113 G HA3 0.140 4.098 3.960 -0.003 0.000 0.236 113 G C 0.918 175.771 174.900 -0.078 0.000 1.387 113 G CA 0.253 45.252 45.100 -0.168 0.000 0.884 113 G HN 1.558 nan 8.290 nan 0.000 0.560 114 A N -0.740 122.062 122.820 -0.029 0.000 1.929 114 A HA 0.068 4.386 4.320 -0.003 0.000 0.216 114 A C 1.877 179.500 177.584 0.064 0.000 1.176 114 A CA 2.001 54.052 52.037 0.025 0.000 0.628 114 A CB -0.220 18.812 19.000 0.054 0.000 0.816 114 A HN 0.695 nan 8.150 nan 0.000 0.444 115 N N 0.860 119.626 118.700 0.110 0.000 2.375 115 N HA 0.038 4.776 4.740 -0.003 0.000 0.220 115 N C -0.408 175.197 175.510 0.159 0.000 1.170 115 N CA 0.217 53.385 53.050 0.196 0.000 0.833 115 N CB -0.436 38.299 38.487 0.412 0.000 1.069 115 N HN 0.254 nan 8.380 nan 0.000 0.479 116 T N 0.144 114.735 114.554 0.061 0.000 2.765 116 T HA 0.176 4.524 4.350 -0.003 0.000 0.275 116 T C 1.398 176.138 174.700 0.067 0.000 1.007 116 T CA 1.321 63.440 62.100 0.032 0.000 1.175 116 T CB 0.283 69.147 68.868 -0.006 0.000 0.993 116 T HN 0.578 nan 8.240 nan 0.000 0.510 117 G N 3.338 112.188 108.800 0.083 0.000 2.308 117 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.221 117 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.221 117 G C 0.252 175.219 174.900 0.112 0.000 1.032 117 G CA 0.109 45.256 45.100 0.079 0.000 0.623 117 G HN 0.775 nan 8.290 nan 0.000 0.506 118 K N 0.771 121.279 120.400 0.180 0.000 2.436 118 K HA 0.453 4.771 4.320 -0.003 0.000 0.275 118 K C -0.223 176.489 176.600 0.187 0.000 0.999 118 K CA -0.351 56.023 56.287 0.146 0.000 0.980 118 K CB 0.165 32.789 32.500 0.206 0.000 0.919 118 K HN 0.136 nan 8.250 nan 0.000 0.484 119 I N 4.859 125.391 120.570 -0.064 0.000 2.353 119 I HA 0.268 4.436 4.170 -0.003 0.000 0.293 119 I C -0.565 175.413 176.117 -0.231 0.000 0.992 119 I CA 0.118 61.390 61.300 -0.046 0.000 1.268 119 I CB 0.667 38.541 38.000 -0.208 0.000 1.387 119 I HN 0.446 nan 8.210 nan 0.000 0.478 120 F N 3.599 123.616 119.950 0.112 0.000 2.679 120 F HA 0.828 5.353 4.527 -0.003 0.000 0.341 120 F C 0.078 175.955 175.800 0.128 0.000 1.095 120 F CA -1.099 56.998 58.000 0.163 0.000 1.004 120 F CB 1.160 40.269 39.000 0.182 0.000 1.388 120 F HN 0.339 nan 8.300 nan 0.000 0.505 121 A N 1.734 124.768 122.820 0.357 0.000 2.303 121 A HA 0.724 5.042 4.320 -0.003 0.000 0.320 121 A C -1.023 176.641 177.584 0.134 0.000 1.192 121 A CA -0.548 51.635 52.037 0.244 0.000 0.821 121 A CB 0.982 20.121 19.000 0.232 0.000 1.188 121 A HN 0.806 nan 8.150 nan 0.000 0.492 122 M N 3.733 123.388 119.600 0.091 0.000 2.125 122 M HA 0.382 4.860 4.480 -0.003 0.000 0.321 122 M C -0.768 175.566 176.300 0.057 0.000 0.983 122 M CA -0.358 54.946 55.300 0.008 0.000 0.934 122 M CB 0.856 33.410 32.600 -0.076 0.000 1.542 122 M HN 0.675 nan 8.290 nan 0.000 0.424 123 K N 4.994 125.369 120.400 -0.042 0.000 2.234 123 K HA 0.513 4.831 4.320 -0.003 0.000 0.277 123 K C -1.651 174.844 176.600 -0.175 0.000 1.038 123 K CA -0.525 55.690 56.287 -0.121 0.000 0.888 123 K CB 1.074 33.454 32.500 -0.199 0.000 1.091 123 K HN 0.628 nan 8.250 nan 0.000 0.467 124 V N 5.804 125.609 119.914 -0.181 0.000 2.370 124 V HA 0.295 4.413 4.120 -0.003 0.000 0.283 124 V C -0.476 175.428 176.094 -0.317 0.000 1.023 124 V CA -1.048 61.062 62.300 -0.316 0.000 0.857 124 V CB 1.168 32.862 31.823 -0.215 0.000 0.985 124 V HN 0.605 nan 8.190 nan 0.000 0.443 125 L N 4.694 125.715 121.223 -0.336 0.000 2.280 125 L HA 0.449 4.787 4.340 -0.003 0.000 0.287 125 L C 0.373 177.158 176.870 -0.141 0.000 1.023 125 L CA -0.613 54.084 54.840 -0.239 0.000 0.819 125 L CB 1.037 42.993 42.059 -0.171 0.000 1.212 125 L HN 0.622 nan 8.230 nan 0.000 0.420 126 K N 3.683 124.042 120.400 -0.068 0.000 2.245 126 K HA 0.040 4.358 4.320 -0.003 0.000 0.281 126 K C 0.277 176.887 176.600 0.016 0.000 1.079 126 K CA 0.292 56.565 56.287 -0.024 0.000 1.000 126 K CB 0.367 32.871 32.500 0.007 0.000 1.038 126 K HN 0.461 nan 8.250 nan 0.000 0.430 152 H N 4.255 123.258 119.070 -0.113 0.000 2.717 152 H HA 0.465 5.019 4.556 -0.003 0.000 0.366 152 H C -1.918 173.284 175.328 -0.211 0.000 1.132 152 H CA -2.119 53.787 56.048 -0.236 0.000 1.180 152 H CB 2.137 31.700 29.762 -0.331 0.000 1.678 152 H HN 0.364 nan 8.280 nan 0.000 0.537 153 P HA -0.136 nan 4.420 nan 0.000 0.223 153 P C 0.113 177.212 177.300 -0.335 0.000 1.144 153 P CA 1.100 63.885 63.100 -0.526 0.000 0.783 153 P CB 0.236 31.400 31.700 -0.894 0.000 0.771 154 F N -0.885 119.252 119.950 0.312 0.000 2.639 154 F HA 0.280 4.805 4.527 -0.003 0.000 0.302 154 F C 1.084 176.959 175.800 0.126 0.000 1.097 154 F CA -0.820 57.299 58.000 0.198 0.000 1.294 154 F CB 0.162 39.269 39.000 0.178 0.000 1.027 154 F HN -0.218 nan 8.300 nan 0.000 0.550 155 I N 0.727 121.461 120.570 0.272 0.000 2.433 155 I HA 0.200 4.368 4.170 -0.003 0.000 0.292 155 I C -0.074 176.124 176.117 0.134 0.000 1.001 155 I CA -0.980 60.432 61.300 0.186 0.000 1.119 155 I CB 1.726 39.842 38.000 0.193 0.000 1.289 155 I HN -0.361 nan 8.210 nan 0.000 0.438 156 V N 6.895 126.874 119.914 0.108 0.000 2.529 156 V HA 0.038 4.156 4.120 -0.003 0.000 0.292 156 V C 0.125 176.258 176.094 0.065 0.000 1.028 156 V CA 0.028 62.374 62.300 0.077 0.000 1.074 156 V CB 0.286 32.142 31.823 0.055 0.000 0.958 156 V HN 0.607 nan 8.190 nan 0.000 0.481 157 D N 5.622 126.058 120.400 0.059 0.000 2.382 157 D HA 0.226 4.864 4.640 -0.003 0.000 0.245 157 D C -0.110 176.218 176.300 0.046 0.000 1.120 157 D CA -0.003 54.027 54.000 0.050 0.000 0.890 157 D CB 1.702 42.528 40.800 0.043 0.000 1.201 157 D HN 0.486 nan 8.370 nan 0.000 0.433 158 L N 2.401 123.643 121.223 0.031 0.000 2.325 158 L HA 0.205 4.543 4.340 -0.003 0.000 0.279 158 L C 0.235 177.098 176.870 -0.012 0.000 1.054 158 L CA -0.218 54.633 54.840 0.019 0.000 0.804 158 L CB 1.011 43.077 42.059 0.012 0.000 1.200 158 L HN 0.250 nan 8.230 nan 0.000 0.436 159 I N 2.745 123.282 120.570 -0.054 0.000 3.393 159 I HA 0.201 4.369 4.170 -0.003 0.000 0.250 159 I C -0.191 175.705 176.117 -0.368 0.000 1.122 159 I CA 0.494 61.631 61.300 -0.271 0.000 1.484 159 I CB -0.769 37.008 38.000 -0.372 0.000 1.468 159 I HN 0.438 nan 8.210 nan 0.000 0.461 160 Y N 0.413 120.771 120.300 0.098 0.000 2.562 160 Y HA 0.764 5.312 4.550 -0.003 0.000 0.343 160 Y C -0.094 175.848 175.900 0.070 0.000 1.025 160 Y CA -1.559 56.621 58.100 0.134 0.000 1.082 160 Y CB 1.582 40.189 38.460 0.245 0.000 1.264 160 Y HN 0.102 nan 8.280 nan 0.000 0.478 161 A N 2.415 125.404 122.820 0.282 0.000 2.466 161 A HA 0.762 5.080 4.320 -0.003 0.000 0.284 161 A C -1.767 175.922 177.584 0.175 0.000 1.049 161 A CA -0.600 51.478 52.037 0.068 0.000 0.760 161 A CB 0.148 19.180 19.000 0.053 0.000 1.274 161 A HN 0.683 nan 8.150 nan 0.000 0.412 162 F N -0.346 119.694 119.950 0.150 0.000 2.613 162 F HA 0.839 5.365 4.527 -0.003 0.000 0.310 162 F C -0.639 175.270 175.800 0.181 0.000 1.085 162 F CA -0.960 57.116 58.000 0.127 0.000 0.945 162 F CB 1.670 40.713 39.000 0.072 0.000 1.298 162 F HN 0.493 nan 8.300 nan 0.000 0.455 163 Q N 1.285 121.291 119.800 0.343 0.000 2.312 163 Q HA 0.732 5.070 4.340 -0.003 0.000 0.263 163 Q C -0.407 175.765 176.000 0.287 0.000 0.995 163 Q CA -0.215 55.742 55.803 0.257 0.000 0.853 163 Q CB 2.248 31.075 28.738 0.149 0.000 1.300 163 Q HN 1.001 nan 8.270 nan 0.000 0.448 164 T N -1.502 113.228 114.554 0.292 0.000 1.999 164 T HA 0.382 4.730 4.350 -0.003 0.000 0.176 164 T C 0.754 175.553 174.700 0.166 0.000 0.685 164 T CA -0.089 62.150 62.100 0.231 0.000 1.245 164 T CB -0.504 68.534 68.868 0.283 0.000 2.785 164 T HN 0.542 nan 8.240 nan 0.000 0.425 165 G N 0.535 109.436 108.800 0.169 0.000 3.084 165 G HA2 0.410 4.368 3.960 -0.003 0.000 0.254 165 G HA3 0.410 4.368 3.960 -0.003 0.000 0.254 165 G C 1.187 176.146 174.900 0.098 0.000 0.834 165 G CA 0.123 45.292 45.100 0.116 0.000 1.999 165 G HN 1.796 nan 8.290 nan 0.000 0.611 166 G N -0.140 108.712 108.800 0.086 0.000 2.148 166 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.254 166 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.254 166 G C 0.328 175.245 174.900 0.029 0.000 0.981 166 G CA 0.444 45.577 45.100 0.055 0.000 0.670 166 G HN 0.665 nan 8.290 nan 0.000 0.528 167 K N -0.059 120.363 120.400 0.037 0.000 2.450 167 K HA 0.565 4.883 4.320 -0.003 0.000 0.257 167 K C -0.161 176.345 176.600 -0.157 0.000 0.953 167 K CA -0.811 55.408 56.287 -0.112 0.000 0.844 167 K CB 2.085 34.460 32.500 -0.208 0.000 1.103 167 K HN 0.195 nan 8.250 nan 0.000 0.429 168 L N 4.422 125.532 121.223 -0.189 0.000 2.313 168 L HA 0.291 4.630 4.340 -0.003 0.000 0.282 168 L C -1.257 175.408 176.870 -0.341 0.000 1.092 168 L CA -0.311 54.441 54.840 -0.146 0.000 0.831 168 L CB 0.142 42.150 42.059 -0.085 0.000 1.159 168 L HN 0.516 nan 8.230 nan 0.000 0.442 169 Y N 5.370 125.457 120.300 -0.355 0.000 2.360 169 Y HA 0.521 5.069 4.550 -0.003 0.000 0.337 169 Y C -0.246 175.324 175.900 -0.550 0.000 1.039 169 Y CA -0.608 57.156 58.100 -0.560 0.000 1.109 169 Y CB 1.593 39.392 38.460 -1.101 0.000 1.201 169 Y HN 0.391 nan 8.280 nan 0.000 0.458 170 L N 5.250 126.339 121.223 -0.225 0.000 2.372 170 L HA 0.426 4.764 4.340 -0.003 0.000 0.274 170 L C -1.091 175.712 176.870 -0.111 0.000 0.988 170 L CA -0.710 54.034 54.840 -0.160 0.000 0.833 170 L CB 1.427 43.404 42.059 -0.136 0.000 1.236 170 L HN 0.541 nan 8.230 nan 0.000 0.410 171 I N 5.492 126.031 120.570 -0.052 0.000 2.313 171 I HA 0.296 4.464 4.170 -0.003 0.000 0.286 171 I C 0.060 176.236 176.117 0.099 0.000 1.091 171 I CA -0.187 61.116 61.300 0.006 0.000 1.216 171 I CB 0.631 38.699 38.000 0.113 0.000 1.434 171 I HN 0.433 nan 8.210 nan 0.000 0.487 172 L N 5.331 126.618 121.223 0.107 0.000 2.343 172 L HA 0.393 4.731 4.340 -0.003 0.000 0.275 172 L C 0.966 177.964 176.870 0.213 0.000 1.056 172 L CA -0.831 54.079 54.840 0.117 0.000 0.804 172 L CB 0.640 42.727 42.059 0.047 0.000 1.203 172 L HN 0.559 nan 8.230 nan 0.000 0.440 173 E N 1.239 121.542 120.200 0.172 0.000 2.459 173 E HA -0.115 4.233 4.350 -0.003 0.000 0.264 173 E C -1.209 175.474 176.600 0.139 0.000 1.055 173 E CA -0.198 56.284 56.400 0.137 0.000 0.957 173 E CB 0.445 30.188 29.700 0.073 0.000 0.952 173 E HN 0.497 nan 8.360 nan 0.000 0.448 174 Y N 2.759 123.045 120.300 -0.023 0.000 2.334 174 Y HA 0.402 4.950 4.550 -0.003 0.000 0.328 174 Y C -1.037 174.882 175.900 0.032 0.000 1.130 174 Y CA -0.968 57.137 58.100 0.008 0.000 1.163 174 Y CB 0.891 39.338 38.460 -0.020 0.000 1.207 174 Y HN 0.464 nan 8.280 nan 0.000 0.471 175 L N 6.211 126.980 121.223 -0.757 0.000 2.343 175 L HA 0.311 4.649 4.340 -0.003 0.000 0.278 175 L C 1.036 177.450 176.870 -0.760 0.000 0.996 175 L CA -0.415 54.125 54.840 -0.500 0.000 0.831 175 L CB 1.776 43.703 42.059 -0.220 0.000 1.232 175 L HN 0.873 nan 8.230 nan 0.000 0.413 176 S N 1.901 117.364 115.700 -0.394 0.000 2.353 176 S HA -0.136 4.332 4.470 -0.003 0.000 0.222 176 S C 1.532 176.092 174.600 -0.068 0.000 1.035 176 S CA 1.030 59.146 58.200 -0.139 0.000 1.025 176 S CB -0.585 62.674 63.200 0.100 0.000 0.902 176 S HN 0.800 nan 8.310 nan 0.000 0.440 177 G N 0.646 109.434 108.800 -0.020 0.000 3.375 177 G HA2 0.418 4.376 3.960 -0.003 0.000 0.247 177 G HA3 0.418 4.376 3.960 -0.003 0.000 0.247 177 G C 0.884 175.781 174.900 -0.005 0.000 1.343 177 G CA 0.020 45.132 45.100 0.020 0.000 1.368 177 G HN 0.635 nan 8.290 nan 0.000 0.549 178 G N -0.228 108.529 108.800 -0.072 0.000 2.535 178 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.218 178 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.218 178 G C 1.028 175.933 174.900 0.008 0.000 1.122 178 G CA 0.603 45.664 45.100 -0.065 0.000 0.769 178 G HN 0.547 nan 8.290 nan 0.000 0.549 179 E N -1.288 118.931 120.200 0.031 0.000 2.743 179 E HA 0.168 4.516 4.350 -0.003 0.000 0.222 179 E C 1.571 178.201 176.600 0.050 0.000 0.959 179 E CA -0.341 56.091 56.400 0.053 0.000 1.198 179 E CB 0.267 29.996 29.700 0.049 0.000 1.100 179 E HN 0.182 nan 8.360 nan 0.000 0.518 180 L N 0.534 121.785 121.223 0.045 0.000 2.265 180 L HA 0.005 4.343 4.340 -0.003 0.000 0.215 180 L C 1.500 178.357 176.870 -0.022 0.000 1.117 180 L CA 1.495 56.342 54.840 0.012 0.000 0.782 180 L CB -0.346 41.734 42.059 0.035 0.000 0.914 180 L HN 0.242 nan 8.230 nan 0.000 0.441 181 F N -0.506 119.395 119.950 -0.082 0.000 2.128 181 F HA -0.148 4.377 4.527 -0.004 0.000 0.295 181 F C 2.344 178.116 175.800 -0.047 0.000 1.100 181 F CA 1.635 59.579 58.000 -0.094 0.000 1.260 181 F CB -0.126 38.802 39.000 -0.120 0.000 1.009 181 F HN 0.048 nan 8.300 nan 0.000 0.476 182 M N -0.028 119.686 119.600 0.190 0.000 2.706 182 M HA -0.194 4.284 4.480 -0.003 0.000 0.251 182 M C 1.095 177.372 176.300 -0.039 0.000 1.070 182 M CA 1.412 56.780 55.300 0.113 0.000 1.073 182 M CB -0.115 32.561 32.600 0.126 0.000 1.449 182 M HN 0.367 nan 8.290 nan 0.000 0.531 183 Q N -1.325 118.401 119.800 -0.124 0.000 2.391 183 Q HA 0.053 4.391 4.340 -0.003 0.000 0.243 183 Q C 1.492 177.305 176.000 -0.310 0.000 0.874 183 Q CA 0.161 55.865 55.803 -0.164 0.000 0.950 183 Q CB 0.329 28.998 28.738 -0.115 0.000 1.103 183 Q HN 0.315 nan 8.270 nan 0.000 0.544 184 L N 1.324 122.256 121.223 -0.485 0.000 2.201 184 L HA -0.093 4.245 4.340 -0.003 0.000 0.212 184 L C 2.108 178.416 176.870 -0.937 0.000 1.105 184 L CA 1.601 55.939 54.840 -0.836 0.000 0.775 184 L CB -0.218 41.166 42.059 -1.124 0.000 0.913 184 L HN 0.220 nan 8.230 nan 0.000 0.440 185 E N -0.532 119.308 120.200 -0.600 0.000 2.442 185 E HA -0.060 4.288 4.350 -0.003 0.000 0.195 185 E C 1.953 178.447 176.600 -0.177 0.000 1.030 185 E CA 0.151 56.383 56.400 -0.279 0.000 0.869 185 E CB 0.331 30.023 29.700 -0.014 0.000 0.857 185 E HN 0.437 nan 8.360 nan 0.000 0.505 186 R N -0.054 120.326 120.500 -0.200 0.000 2.173 186 R HA 0.044 4.382 4.340 -0.003 0.000 0.208 186 R C 1.704 177.915 176.300 -0.150 0.000 1.035 186 R CA 0.577 56.600 56.100 -0.128 0.000 1.004 186 R CB 0.184 30.424 30.300 -0.100 0.000 0.917 186 R HN 0.164 nan 8.270 nan 0.000 0.462 187 E N -0.261 119.802 120.200 -0.229 0.000 2.385 187 E HA 0.041 4.390 4.350 -0.003 0.000 0.194 187 E C 0.905 177.371 176.600 -0.224 0.000 1.013 187 E CA 0.388 56.658 56.400 -0.216 0.000 0.866 187 E CB 0.294 29.835 29.700 -0.264 0.000 0.832 187 E HN 0.421 nan 8.360 nan 0.000 0.500 188 G N 2.089 110.720 108.800 -0.282 0.000 2.212 188 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.267 188 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.267 188 G C 0.813 175.590 174.900 -0.204 0.000 1.002 188 G CA 0.374 45.352 45.100 -0.203 0.000 0.729 188 G HN 0.261 nan 8.290 nan 0.000 0.517 189 I N 0.102 120.471 120.570 -0.334 0.000 3.369 189 I HA 0.078 4.246 4.170 -0.003 0.000 0.288 189 I C 1.286 177.353 176.117 -0.083 0.000 1.321 189 I CA 0.056 61.238 61.300 -0.196 0.000 1.358 189 I CB -1.322 36.563 38.000 -0.192 0.000 1.038 189 I HN 0.258 nan 8.210 nan 0.000 0.516 190 F N 1.117 121.039 119.950 -0.046 0.000 2.541 190 F HA 0.042 4.568 4.527 -0.002 0.000 0.378 190 F C 0.877 176.712 175.800 0.057 0.000 1.068 190 F CA -0.267 57.752 58.000 0.030 0.000 1.199 190 F CB 0.452 39.453 39.000 0.003 0.000 1.091 190 F HN 0.028 nan 8.300 nan 0.000 0.555 191 M N 2.830 122.626 119.600 0.327 0.000 2.706 191 M HA 0.197 4.675 4.480 -0.003 0.000 0.304 191 M C 1.127 177.547 176.300 0.201 0.000 1.217 191 M CA -0.312 55.106 55.300 0.196 0.000 0.922 191 M CB 1.481 34.168 32.600 0.146 0.000 1.637 191 M HN 0.588 nan 8.290 nan 0.000 0.492 192 E N 0.738 121.035 120.200 0.160 0.000 2.023 192 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 192 E C 0.741 177.440 176.600 0.165 0.000 1.003 192 E CA 2.750 59.262 56.400 0.187 0.000 0.809 192 E CB -0.112 29.699 29.700 0.185 0.000 0.755 192 E HN 0.890 nan 8.360 nan 0.000 0.449 193 D N -0.564 119.893 120.400 0.095 0.000 2.221 193 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 193 D C 1.768 178.112 176.300 0.073 0.000 0.982 193 D CA 1.657 55.681 54.000 0.039 0.000 0.857 193 D CB -0.151 40.662 40.800 0.021 0.000 0.934 193 D HN 0.216 nan 8.370 nan 0.000 0.475 194 T N -0.201 114.436 114.554 0.139 0.000 2.737 194 T HA -0.086 4.262 4.350 -0.003 0.000 0.265 194 T C 2.076 176.904 174.700 0.214 0.000 1.038 194 T CA 1.249 63.468 62.100 0.198 0.000 1.144 194 T CB -0.316 68.794 68.868 0.403 0.000 0.866 194 T HN 0.217 nan 8.240 nan 0.000 0.434 195 A N 0.327 123.275 122.820 0.213 0.000 1.969 195 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 195 A C 2.640 180.375 177.584 0.251 0.000 1.169 195 A CA 1.344 53.471 52.037 0.150 0.000 0.635 195 A CB -1.369 17.656 19.000 0.040 0.000 0.810 195 A HN 0.630 nan 8.150 nan 0.000 0.445 196 C N -1.334 118.113 119.300 0.246 0.000 2.410 196 C HA -0.127 4.331 4.460 -0.003 0.000 0.281 196 C C 2.339 177.474 174.990 0.241 0.000 1.318 196 C CA 1.196 60.345 59.018 0.218 0.000 1.776 196 C CB -1.725 25.894 27.740 -0.202 0.000 1.942 196 C HN 0.646 nan 8.230 nan 0.000 0.508 197 F N 0.388 120.329 119.950 -0.016 0.000 2.060 197 F HA -0.031 4.494 4.527 -0.003 0.000 0.295 197 F C 1.990 177.762 175.800 -0.047 0.000 1.120 197 F CA 1.893 59.821 58.000 -0.120 0.000 1.205 197 F CB -1.011 37.798 39.000 -0.319 0.000 0.986 197 F HN 0.262 nan 8.300 nan 0.000 0.470 198 Y N 0.804 121.148 120.300 0.074 0.000 2.181 198 Y HA -0.187 4.361 4.550 -0.004 0.000 0.288 198 Y C 2.409 178.242 175.900 -0.113 0.000 1.146 198 Y CA 1.445 59.505 58.100 -0.067 0.000 1.164 198 Y CB -1.237 37.348 38.460 0.208 0.000 0.982 198 Y HN 0.098 nan 8.280 nan 0.000 0.515 199 L N -1.002 120.344 121.223 0.206 0.000 2.131 199 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 199 L C 2.607 179.564 176.870 0.144 0.000 1.092 199 L CA 1.026 56.001 54.840 0.225 0.000 0.759 199 L CB -0.837 41.488 42.059 0.443 0.000 0.903 199 L HN 0.208 nan 8.230 nan 0.000 0.435 200 A N -0.028 122.850 122.820 0.097 0.000 1.898 200 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 200 A C 2.188 179.729 177.584 -0.072 0.000 1.181 200 A CA 1.339 53.362 52.037 -0.023 0.000 0.620 200 A CB -0.316 18.609 19.000 -0.125 0.000 0.819 200 A HN 0.414 nan 8.150 nan 0.000 0.442 201 E N -0.387 119.592 120.200 -0.368 0.000 2.152 201 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 201 E C 1.825 178.059 176.600 -0.610 0.000 0.983 201 E CA 0.896 56.849 56.400 -0.745 0.000 0.818 201 E CB -0.211 28.739 29.700 -1.249 0.000 0.758 201 E HN 0.684 nan 8.360 nan 0.000 0.467 202 I N 1.236 121.594 120.570 -0.353 0.000 2.315 202 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 202 I C 2.733 178.759 176.117 -0.151 0.000 1.117 202 I CA 1.050 62.195 61.300 -0.259 0.000 1.404 202 I CB -0.319 37.555 38.000 -0.210 0.000 1.071 202 I HN 0.121 nan 8.210 nan 0.000 0.419 203 S N 1.244 116.915 115.700 -0.048 0.000 2.368 203 S HA -0.223 4.245 4.470 -0.003 0.000 0.225 203 S C 2.078 176.703 174.600 0.042 0.000 1.030 203 S CA 1.154 59.404 58.200 0.083 0.000 0.999 203 S CB -0.450 62.751 63.200 0.002 0.000 0.844 203 S HN 0.354 nan 8.310 nan 0.000 0.459 204 M N 1.442 121.058 119.600 0.026 0.000 2.117 204 M HA 0.008 4.486 4.480 -0.003 0.000 0.262 204 M C 2.793 179.140 176.300 0.079 0.000 1.065 204 M CA 1.534 56.909 55.300 0.125 0.000 1.114 204 M CB -0.814 32.004 32.600 0.363 0.000 1.361 204 M HN 0.580 nan 8.290 nan 0.000 0.408 205 A N 0.216 123.046 122.820 0.016 0.000 1.933 205 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 205 A C 1.999 179.471 177.584 -0.187 0.000 1.175 205 A CA 1.422 53.407 52.037 -0.087 0.000 0.628 205 A CB -0.593 18.362 19.000 -0.075 0.000 0.814 205 A HN 0.346 nan 8.150 nan 0.000 0.444 206 L N -0.378 120.686 121.223 -0.265 0.000 2.072 206 L HA 0.038 4.376 4.340 -0.003 0.000 0.205 206 L C 2.689 179.194 176.870 -0.608 0.000 1.079 206 L CA 1.743 56.246 54.840 -0.563 0.000 0.752 206 L CB -1.290 40.297 42.059 -0.787 0.000 0.906 206 L HN 0.377 nan 8.230 nan 0.000 0.436 207 G N -1.724 106.981 108.800 -0.157 0.000 2.446 207 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.217 207 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.217 207 G C 1.687 176.609 174.900 0.036 0.000 1.168 207 G CA 0.990 46.112 45.100 0.037 0.000 0.771 207 G HN 0.539 nan 8.290 nan 0.000 0.551 208 H N 0.517 119.528 119.070 -0.099 0.000 2.353 208 H HA 0.049 4.603 4.556 -0.003 0.000 0.300 208 H C 2.581 177.873 175.328 -0.059 0.000 1.090 208 H CA 1.160 57.159 56.048 -0.082 0.000 1.327 208 H CB -0.081 29.529 29.762 -0.255 0.000 1.383 208 H HN 0.300 nan 8.280 nan 0.000 0.508 209 L N -0.207 120.861 121.223 -0.258 0.000 2.131 209 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 209 L C 2.541 179.387 176.870 -0.041 0.000 1.092 209 L CA 1.213 55.924 54.840 -0.215 0.000 0.759 209 L CB -0.533 41.465 42.059 -0.102 0.000 0.903 209 L HN 0.433 nan 8.230 nan 0.000 0.435 210 H N -1.345 117.681 119.070 -0.074 0.000 2.363 210 H HA -0.162 4.392 4.556 -0.003 0.000 0.301 210 H C 2.286 177.601 175.328 -0.022 0.000 1.074 210 H CA 0.801 56.836 56.048 -0.023 0.000 1.354 210 H CB 0.201 29.994 29.762 0.052 0.000 1.397 210 H HN 0.277 nan 8.280 nan 0.000 0.516 211 Q N 1.974 121.836 119.800 0.103 0.000 2.096 211 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 211 Q C 1.307 177.307 176.000 -0.000 0.000 0.982 211 Q CA 1.412 57.248 55.803 0.055 0.000 0.850 211 Q CB -0.003 28.775 28.738 0.067 0.000 0.901 211 Q HN 0.423 nan 8.270 nan 0.000 0.422 212 K N -0.308 120.043 120.400 -0.083 0.000 2.551 212 K HA 0.048 4.366 4.320 -0.003 0.000 0.192 212 K C 0.596 177.173 176.600 -0.039 0.000 1.027 212 K CA 0.550 56.784 56.287 -0.088 0.000 1.059 212 K CB -0.155 32.229 32.500 -0.194 0.000 0.831 212 K HN 0.457 nan 8.250 nan 0.000 0.508 213 G N 2.039 110.836 108.800 -0.006 0.000 2.246 213 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.273 213 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.273 213 G C -0.271 174.634 174.900 0.007 0.000 1.055 213 G CA -0.087 45.015 45.100 0.005 0.000 0.851 213 G HN 0.211 nan 8.290 nan 0.000 0.500 214 I N 0.594 121.183 120.570 0.031 0.000 2.465 214 I HA 0.622 4.790 4.170 -0.003 0.000 0.291 214 I C 0.552 176.737 176.117 0.114 0.000 1.014 214 I CA -1.371 59.952 61.300 0.038 0.000 1.093 214 I CB 1.839 39.844 38.000 0.008 0.000 1.267 214 I HN 0.339 nan 8.210 nan 0.000 0.431 215 I N 2.169 122.781 120.570 0.070 0.000 2.562 215 I HA 0.432 4.600 4.170 -0.003 0.000 0.301 215 I C -0.384 175.789 176.117 0.092 0.000 1.003 215 I CA -0.444 60.916 61.300 0.099 0.000 1.127 215 I CB 1.778 39.785 38.000 0.012 0.000 1.304 215 I HN 0.611 nan 8.210 nan 0.000 0.446 216 Y N 4.236 124.534 120.300 -0.004 0.000 2.262 216 Y HA 0.069 4.617 4.550 -0.004 0.000 0.295 216 Y C 1.857 177.743 175.900 -0.023 0.000 1.121 216 Y CA 1.789 59.877 58.100 -0.020 0.000 1.144 216 Y CB 0.193 38.616 38.460 -0.061 0.000 1.043 216 Y HN 0.804 nan 8.280 nan 0.000 0.528 217 R N -1.278 119.318 120.500 0.159 0.000 1.680 217 R HA -0.292 4.046 4.340 -0.003 0.000 0.092 217 R C 1.253 177.623 176.300 0.116 0.000 0.930 217 R CA 1.761 57.905 56.100 0.072 0.000 1.943 217 R CB -1.981 28.316 30.300 -0.004 0.000 0.490 217 R HN 0.329 nan 8.270 nan 0.000 0.707 218 D N 1.459 121.969 120.400 0.185 0.000 2.127 218 D HA -0.092 4.546 4.640 -0.003 0.000 0.206 218 D C 1.067 177.477 176.300 0.184 0.000 0.989 218 D CA 1.395 55.503 54.000 0.180 0.000 0.877 218 D CB -0.348 40.582 40.800 0.217 0.000 1.042 218 D HN 0.203 nan 8.370 nan 0.000 0.455 219 L N 0.679 122.039 121.223 0.229 0.000 3.887 219 L HA -0.245 4.093 4.340 -0.003 0.000 0.546 219 L C 0.136 176.989 176.870 -0.028 0.000 1.196 219 L CA 0.750 55.537 54.840 -0.088 0.000 0.777 219 L CB -0.945 41.012 42.059 -0.170 0.000 1.346 219 L HN 0.184 nan 8.230 nan 0.000 0.810 220 K N 1.883 122.285 120.400 0.003 0.000 2.221 220 K HA 0.638 4.956 4.320 -0.003 0.000 0.243 220 K C -2.122 174.470 176.600 -0.012 0.000 0.968 220 K CA -1.378 54.920 56.287 0.019 0.000 0.846 220 K CB 1.430 33.956 32.500 0.045 0.000 1.141 220 K HN -0.059 nan 8.250 nan 0.000 0.434 221 P HA -0.174 nan 4.420 nan 0.000 0.219 221 P C 0.261 177.609 177.300 0.080 0.000 1.146 221 P CA 1.385 64.531 63.100 0.077 0.000 0.808 221 P CB 0.229 32.111 31.700 0.303 0.000 0.779 222 E N -0.369 119.881 120.200 0.082 0.000 2.418 222 E HA -0.067 4.281 4.350 -0.003 0.000 0.197 222 E C 1.349 177.997 176.600 0.079 0.000 1.026 222 E CA 0.659 57.112 56.400 0.088 0.000 0.862 222 E CB -0.872 28.875 29.700 0.079 0.000 0.799 222 E HN 0.414 nan 8.360 nan 0.000 0.518 223 N N -0.511 118.219 118.700 0.049 0.000 2.230 223 N HA 0.205 4.943 4.740 -0.003 0.000 0.202 223 N C -0.612 174.888 175.510 -0.015 0.000 1.119 223 N CA -0.102 53.007 53.050 0.097 0.000 0.851 223 N CB 0.617 39.221 38.487 0.195 0.000 0.990 223 N HN 0.029 nan 8.380 nan 0.000 0.497 224 I N 1.653 122.134 120.570 -0.148 0.000 2.312 224 I HA 0.256 4.424 4.170 -0.003 0.000 0.290 224 I C -0.304 175.715 176.117 -0.163 0.000 1.008 224 I CA -0.250 60.869 61.300 -0.301 0.000 1.226 224 I CB 1.056 38.589 38.000 -0.779 0.000 1.371 224 I HN -0.095 nan 8.210 nan 0.000 0.468 225 M N 6.425 125.976 119.600 -0.081 0.000 2.706 225 M HA 0.661 5.139 4.480 -0.003 0.000 0.304 225 M C -0.783 175.523 176.300 0.010 0.000 1.217 225 M CA -0.613 54.679 55.300 -0.012 0.000 0.922 225 M CB 1.935 34.535 32.600 0.001 0.000 1.637 225 M HN 0.347 nan 8.290 nan 0.000 0.492 226 L N 0.251 121.498 121.223 0.040 0.000 2.376 226 L HA 0.548 4.886 4.340 -0.003 0.000 0.258 226 L C -0.761 176.145 176.870 0.060 0.000 1.013 226 L CA -0.877 54.015 54.840 0.087 0.000 0.822 226 L CB 2.326 44.455 42.059 0.116 0.000 1.388 226 L HN 0.833 nan 8.230 nan 0.000 0.413 227 N N -1.354 117.397 118.700 0.085 0.000 2.518 227 N HA 0.230 4.969 4.740 -0.003 0.000 0.284 227 N C 0.907 176.417 175.510 0.000 0.000 1.230 227 N CA -0.782 52.292 53.050 0.041 0.000 0.941 227 N CB 0.907 39.413 38.487 0.033 0.000 1.219 227 N HN 0.786 nan 8.380 nan 0.000 0.560 228 H N -0.676 118.436 119.070 0.069 0.000 2.472 228 H HA -0.220 4.334 4.556 -0.003 0.000 0.296 228 H C 0.815 176.198 175.328 0.092 0.000 1.120 228 H CA 1.816 57.907 56.048 0.072 0.000 1.250 228 H CB -0.275 29.526 29.762 0.066 0.000 1.366 228 H HN 0.691 nan 8.280 nan 0.000 0.524 229 Q N 0.201 119.753 119.800 -0.415 0.000 2.212 229 Q HA 0.143 4.481 4.340 -0.003 0.000 0.199 229 Q C 1.540 177.488 176.000 -0.087 0.000 0.950 229 Q CA 0.882 56.586 55.803 -0.165 0.000 0.863 229 Q CB 0.585 29.285 28.738 -0.062 0.000 0.944 229 Q HN 0.786 nan 8.270 nan 0.000 0.465 230 G N -0.328 108.458 108.800 -0.024 0.000 2.175 230 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.182 230 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.182 230 G C -0.229 174.778 174.900 0.180 0.000 1.003 230 G CA -0.549 44.596 45.100 0.075 0.000 0.666 230 G HN 0.269 nan 8.290 nan 0.000 0.506 231 H N -0.223 119.036 119.070 0.315 0.000 2.508 231 H HA 0.497 5.051 4.556 -0.004 0.000 0.358 231 H C 0.695 176.199 175.328 0.293 0.000 1.212 231 H CA -0.037 56.252 56.048 0.403 0.000 1.356 231 H CB 1.530 31.541 29.762 0.415 0.000 1.525 231 H HN 0.062 nan 8.280 nan 0.000 0.578 232 V N 1.959 122.077 119.914 0.341 0.000 2.715 232 V HA 0.064 4.182 4.120 -0.003 0.000 0.299 232 V C 0.332 176.572 176.094 0.244 0.000 1.054 232 V CA 0.215 62.591 62.300 0.127 0.000 1.077 232 V CB 0.731 32.458 31.823 -0.160 0.000 0.972 232 V HN 0.588 nan 8.190 nan 0.000 0.484 233 K N 3.696 124.170 120.400 0.123 0.000 2.565 233 K HA 0.655 4.973 4.320 -0.003 0.000 0.249 233 K C -1.299 175.340 176.600 0.066 0.000 0.958 233 K CA -0.255 56.115 56.287 0.138 0.000 0.806 233 K CB 1.441 34.010 32.500 0.116 0.000 1.194 233 K HN 0.559 nan 8.250 nan 0.000 0.434 234 L N 1.209 122.485 121.223 0.088 0.000 2.299 234 L HA 0.655 4.994 4.340 -0.003 0.000 0.268 234 L C 0.702 177.672 176.870 0.165 0.000 1.012 234 L CA -0.719 54.185 54.840 0.107 0.000 0.816 234 L CB 1.952 44.050 42.059 0.065 0.000 1.355 234 L HN 0.846 nan 8.230 nan 0.000 0.457 235 T N -4.262 110.443 114.554 0.252 0.000 2.644 235 T HA 0.452 4.800 4.350 -0.003 0.000 0.253 235 T C -1.049 173.713 174.700 0.105 0.000 0.910 235 T CA -0.529 61.643 62.100 0.120 0.000 1.066 235 T CB 1.477 70.340 68.868 -0.009 0.000 1.484 235 T HN 0.411 nan 8.240 nan 0.000 0.560 236 D N -0.218 120.166 120.400 -0.026 0.000 2.849 236 D HA 0.467 5.105 4.640 -0.003 0.000 0.314 236 D C -0.877 175.384 176.300 -0.065 0.000 1.210 236 D CA -0.411 53.548 54.000 -0.068 0.000 0.756 236 D CB -0.122 40.665 40.800 -0.023 0.000 1.222 236 D HN 0.307 nan 8.370 nan 0.000 0.521 237 F N 0.717 120.553 119.950 -0.189 0.000 2.705 237 F HA 0.232 4.757 4.527 -0.003 0.000 0.311 237 F C 1.995 177.778 175.800 -0.028 0.000 1.227 237 F CA 0.917 58.861 58.000 -0.092 0.000 1.356 237 F CB 0.649 39.568 39.000 -0.136 0.000 1.124 237 F HN 0.248 nan 8.300 nan 0.000 0.605 238 G N 1.151 110.381 108.800 0.716 0.000 3.678 238 G HA2 0.345 4.303 3.960 -0.003 0.000 0.287 238 G HA3 0.345 4.303 3.960 -0.003 0.000 0.287 238 G C 0.097 175.018 174.900 0.035 0.000 1.280 238 G CA -0.056 45.231 45.100 0.312 0.000 1.118 238 G HN 0.512 nan 8.290 nan 0.000 0.563 239 L N -0.683 120.547 121.223 0.010 0.000 3.515 239 L HA 0.348 4.686 4.340 -0.003 0.000 0.322 239 L C 0.159 176.964 176.870 -0.109 0.000 1.225 239 L CA -0.016 54.754 54.840 -0.117 0.000 1.104 239 L CB 0.662 42.582 42.059 -0.231 0.000 1.506 239 L HN 0.099 nan 8.230 nan 0.000 0.624 240 C N 1.875 121.115 119.300 -0.100 0.000 2.369 240 C HA 0.498 4.956 4.460 -0.003 0.000 0.358 240 C C 0.383 175.337 174.990 -0.059 0.000 1.274 240 C CA -0.779 58.161 59.018 -0.130 0.000 1.935 240 C CB 0.159 27.774 27.740 -0.208 0.000 2.431 240 C HN 0.339 nan 8.230 nan 0.000 0.545 241 K N 1.427 121.808 120.400 -0.031 0.000 2.313 241 K HA 0.683 5.001 4.320 -0.003 0.000 0.235 241 K C -0.993 175.604 176.600 -0.005 0.000 1.035 241 K CA -0.600 55.681 56.287 -0.011 0.000 0.868 241 K CB 1.468 33.978 32.500 0.017 0.000 1.232 241 K HN 0.544 nan 8.250 nan 0.000 0.459 242 E N 0.795 120.989 120.200 -0.010 0.000 2.035 242 E HA 0.262 4.610 4.350 -0.003 0.000 0.271 242 E C -1.381 175.213 176.600 -0.011 0.000 0.953 242 E CA -0.004 56.389 56.400 -0.011 0.000 0.777 242 E CB 0.655 30.344 29.700 -0.017 0.000 1.104 242 E HN 0.640 nan 8.360 nan 0.000 0.408 255 G N 1.305 110.112 108.800 0.013 0.000 2.648 255 G HA2 0.396 4.354 3.960 -0.003 0.000 0.217 255 G HA3 0.396 4.354 3.960 -0.003 0.000 0.217 255 G C 0.428 175.344 174.900 0.026 0.000 1.386 255 G CA 1.698 46.807 45.100 0.014 0.000 0.920 255 G HN 0.788 nan 8.290 nan 0.000 0.540 256 T N -1.782 112.798 114.554 0.042 0.000 3.071 256 T HA 0.427 4.775 4.350 -0.003 0.000 0.311 256 T C 0.438 175.190 174.700 0.088 0.000 1.042 256 T CA -0.531 61.610 62.100 0.069 0.000 1.028 256 T CB 1.905 70.833 68.868 0.100 0.000 1.068 256 T HN 0.637 nan 8.240 nan 0.000 0.451 257 I N 1.169 121.779 120.570 0.066 0.000 3.956 257 I HA 0.213 4.381 4.170 -0.003 0.000 0.333 257 I C 1.342 177.480 176.117 0.036 0.000 1.302 257 I CA 0.096 61.428 61.300 0.052 0.000 1.122 257 I CB -0.635 37.379 38.000 0.024 0.000 1.013 257 I HN 0.864 nan 8.210 nan 0.000 0.405 258 E N 0.413 120.632 120.200 0.031 0.000 2.516 258 E HA -0.170 4.178 4.350 -0.003 0.000 0.199 258 E C 0.505 176.924 176.600 -0.301 0.000 1.069 258 E CA 0.777 57.105 56.400 -0.119 0.000 0.876 258 E CB -0.492 29.110 29.700 -0.164 0.000 0.843 258 E HN 0.628 nan 8.360 nan 0.000 0.530 259 Y N 0.775 121.071 120.300 -0.006 0.000 2.471 259 Y HA 0.266 4.817 4.550 0.002 0.000 0.249 259 Y C 1.138 177.033 175.900 -0.008 0.000 1.116 259 Y CA -0.517 57.579 58.100 -0.007 0.000 1.240 259 Y CB 0.591 39.047 38.460 -0.007 0.000 1.251 259 Y HN 0.014 nan 8.280 nan 0.000 0.527 260 M N -0.125 119.534 119.600 0.098 0.000 2.423 260 M HA 0.804 5.282 4.480 -0.003 0.000 0.335 260 M C 0.089 176.401 176.300 0.020 0.000 1.177 260 M CA -1.078 54.257 55.300 0.058 0.000 1.038 260 M CB 1.443 34.073 32.600 0.051 0.000 1.641 260 M HN -0.016 nan 8.290 nan 0.000 0.455 261 A N 3.609 126.437 122.820 0.014 0.000 2.555 261 A HA 0.265 4.583 4.320 -0.003 0.000 0.233 261 A C -1.412 176.169 177.584 -0.006 0.000 1.060 261 A CA -0.992 51.045 52.037 -0.001 0.000 0.759 261 A CB -0.716 18.282 19.000 -0.004 0.000 0.995 261 A HN 0.826 nan 8.150 nan 0.000 0.506 262 P HA -0.200 nan 4.420 nan 0.000 0.222 262 P C 0.886 178.179 177.300 -0.012 0.000 1.147 262 P CA 1.511 64.603 63.100 -0.013 0.000 0.790 262 P CB 0.115 31.805 31.700 -0.016 0.000 0.780 263 E N 0.118 120.309 120.200 -0.015 0.000 2.152 263 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 263 E C 1.951 178.547 176.600 -0.007 0.000 0.983 263 E CA 0.801 57.190 56.400 -0.018 0.000 0.818 263 E CB -0.719 28.964 29.700 -0.029 0.000 0.758 263 E HN 0.228 nan 8.360 nan 0.000 0.467 264 I N 1.575 122.144 120.570 -0.002 0.000 2.353 264 I HA -0.139 4.029 4.170 -0.003 0.000 0.248 264 I C 2.626 178.747 176.117 0.006 0.000 1.119 264 I CA 0.737 62.040 61.300 0.005 0.000 1.417 264 I CB -0.822 37.182 38.000 0.007 0.000 1.078 264 I HN 0.096 nan 8.210 nan 0.000 0.421 265 L N 0.711 121.936 121.223 0.003 0.000 2.362 265 L HA -0.075 4.263 4.340 -0.003 0.000 0.219 265 L C 2.126 178.998 176.870 0.004 0.000 1.134 265 L CA 0.906 55.748 54.840 0.003 0.000 0.807 265 L CB -0.408 41.651 42.059 0.000 0.000 0.927 265 L HN 0.387 nan 8.230 nan 0.000 0.447 266 M N -1.422 118.179 119.600 0.003 0.000 2.496 266 M HA 0.287 4.765 4.480 -0.003 0.000 0.330 266 M C 0.493 176.798 176.300 0.008 0.000 1.133 266 M CA -0.296 55.006 55.300 0.004 0.000 0.964 266 M CB 0.540 33.141 32.600 0.002 0.000 1.401 266 M HN -0.012 nan 8.290 nan 0.000 0.520 267 R N 1.851 122.361 120.500 0.016 0.000 3.205 267 R HA -0.098 4.241 4.340 -0.003 0.000 0.249 267 R C -1.140 175.182 176.300 0.037 0.000 0.937 267 R CA 0.495 56.617 56.100 0.037 0.000 0.641 267 R CB -1.600 28.720 30.300 0.033 0.000 1.114 267 R HN 0.647 nan 8.270 nan 0.000 0.451 268 S N -0.227 115.479 115.700 0.009 0.000 2.568 268 S HA 0.308 4.776 4.470 -0.003 0.000 0.282 268 S C 1.512 176.011 174.600 -0.168 0.000 1.338 268 S CA 0.742 58.909 58.200 -0.055 0.000 1.045 268 S CB 1.244 64.403 63.200 -0.067 0.000 0.873 268 S HN 0.809 nan 8.310 nan 0.000 0.516 269 G N 1.847 110.495 108.800 -0.254 0.000 2.186 269 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.266 269 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.266 269 G C 0.279 174.762 174.900 -0.695 0.000 0.982 269 G CA 0.700 45.523 45.100 -0.463 0.000 0.670 269 G HN 0.850 nan 8.290 nan 0.000 0.533 270 H N -0.566 118.472 119.070 -0.053 0.000 3.182 270 H HA 0.137 4.691 4.556 -0.003 0.000 0.254 270 H C 0.997 176.293 175.328 -0.053 0.000 1.197 270 H CA 0.316 56.333 56.048 -0.051 0.000 1.061 270 H CB 0.156 29.890 29.762 -0.046 0.000 1.722 270 H HN 0.667 nan 8.280 nan 0.000 0.662 271 N N 0.755 119.456 118.700 0.002 0.000 2.592 271 N HA 0.057 4.795 4.740 -0.003 0.000 0.292 271 N C 1.083 176.542 175.510 -0.086 0.000 1.260 271 N CA -0.676 52.358 53.050 -0.026 0.000 0.910 271 N CB 1.431 39.912 38.487 -0.011 0.000 1.257 271 N HN 0.115 nan 8.380 nan 0.000 0.569 272 R N -1.220 119.187 120.500 -0.157 0.000 2.328 272 R HA 0.172 4.510 4.340 -0.003 0.000 0.200 272 R C 0.770 176.990 176.300 -0.133 0.000 0.983 272 R CA 0.558 56.450 56.100 -0.347 0.000 1.062 272 R CB -0.528 29.263 30.300 -0.848 0.000 0.956 272 R HN 0.542 nan 8.270 nan 0.000 0.479 273 A N 1.471 124.316 122.820 0.042 0.000 2.119 273 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 273 A C 2.234 179.903 177.584 0.141 0.000 1.152 273 A CA 0.904 53.066 52.037 0.209 0.000 0.708 273 A CB -0.243 18.855 19.000 0.164 0.000 0.805 273 A HN 0.297 nan 8.150 nan 0.000 0.460 274 V N -1.732 118.193 119.914 0.019 0.000 2.407 274 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 274 V C 1.694 177.820 176.094 0.054 0.000 1.055 274 V CA 2.335 64.644 62.300 0.016 0.000 1.049 274 V CB -0.898 30.892 31.823 -0.055 0.000 0.662 274 V HN 0.363 nan 8.190 nan 0.000 0.455 275 D N -0.102 120.249 120.400 -0.082 0.000 2.144 275 D HA -0.111 4.527 4.640 -0.003 0.000 0.200 275 D C 1.810 177.973 176.300 -0.228 0.000 0.978 275 D CA 1.639 55.511 54.000 -0.213 0.000 0.833 275 D CB -0.382 40.204 40.800 -0.357 0.000 0.961 275 D HN 0.746 nan 8.370 nan 0.000 0.470 276 W N 0.344 121.752 121.300 0.180 0.000 2.519 276 W HA -0.021 4.639 4.660 -0.001 0.000 0.266 276 W C 2.261 178.863 176.519 0.137 0.000 1.253 276 W CA -0.467 56.959 57.345 0.135 0.000 1.274 276 W CB -0.300 29.234 29.460 0.124 0.000 1.114 276 W HN 0.064 nan 8.180 nan 0.000 0.596 277 W N 1.343 122.748 121.300 0.176 0.000 2.379 277 W HA -0.170 4.486 4.660 -0.008 0.000 0.307 277 W C 1.707 178.270 176.519 0.073 0.000 1.200 277 W CA 2.019 59.430 57.345 0.110 0.000 1.297 277 W CB -0.851 28.649 29.460 0.068 0.000 1.140 277 W HN -0.251 nan 8.180 nan 0.000 0.507 278 S N 1.656 117.531 115.700 0.292 0.000 2.399 278 S HA -0.220 4.248 4.470 -0.003 0.000 0.231 278 S C 1.733 176.338 174.600 0.009 0.000 1.022 278 S CA 1.424 59.710 58.200 0.143 0.000 0.983 278 S CB -0.748 62.525 63.200 0.122 0.000 0.803 278 S HN 0.251 nan 8.310 nan 0.000 0.480 279 L N 2.137 123.381 121.223 0.034 0.000 2.046 279 L HA 0.040 4.378 4.340 -0.003 0.000 0.208 279 L C 2.286 179.158 176.870 0.004 0.000 1.077 279 L CA 1.823 56.692 54.840 0.049 0.000 0.747 279 L CB -1.252 40.941 42.059 0.223 0.000 0.896 279 L HN 0.301 nan 8.230 nan 0.000 0.432 280 G N -1.103 107.663 108.800 -0.056 0.000 2.433 280 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.216 280 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.216 280 G C 1.637 176.417 174.900 -0.200 0.000 1.186 280 G CA 0.881 45.877 45.100 -0.172 0.000 0.779 280 G HN 0.611 nan 8.290 nan 0.000 0.543 281 A N 0.425 123.066 122.820 -0.299 0.000 1.917 281 A HA -0.068 4.250 4.320 -0.003 0.000 0.219 281 A C 2.410 179.972 177.584 -0.036 0.000 1.182 281 A CA 1.946 53.859 52.037 -0.206 0.000 0.633 281 A CB -0.513 18.407 19.000 -0.134 0.000 0.819 281 A HN 0.518 nan 8.150 nan 0.000 0.448 282 L N -0.870 120.337 121.223 -0.026 0.000 2.027 282 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 282 L C 2.564 179.443 176.870 0.014 0.000 1.074 282 L CA 2.546 57.393 54.840 0.011 0.000 0.745 282 L CB -0.392 41.654 42.059 -0.021 0.000 0.898 282 L HN 0.561 nan 8.230 nan 0.000 0.433 283 M N -2.003 117.587 119.600 -0.018 0.000 2.080 283 M HA -0.297 4.181 4.480 -0.003 0.000 0.260 283 M C 2.325 178.589 176.300 -0.060 0.000 1.068 283 M CA 2.105 57.372 55.300 -0.055 0.000 1.109 283 M CB -0.470 32.060 32.600 -0.116 0.000 1.342 283 M HN 0.393 nan 8.290 nan 0.000 0.405 284 Y N 1.192 121.391 120.300 -0.168 0.000 2.151 284 Y HA -0.330 4.218 4.550 -0.003 0.000 0.284 284 Y C 2.260 178.103 175.900 -0.095 0.000 1.166 284 Y CA 2.536 60.534 58.100 -0.170 0.000 1.163 284 Y CB -0.412 37.906 38.460 -0.237 0.000 0.974 284 Y HN 0.461 nan 8.280 nan 0.000 0.511 285 D N -0.354 120.097 120.400 0.084 0.000 2.183 285 D HA -0.168 4.470 4.640 -0.003 0.000 0.203 285 D C 1.905 178.229 176.300 0.040 0.000 0.969 285 D CA 1.247 55.289 54.000 0.070 0.000 0.842 285 D CB -0.053 40.815 40.800 0.113 0.000 0.957 285 D HN 0.460 nan 8.370 nan 0.000 0.484 286 M N -0.167 119.434 119.600 0.003 0.000 2.394 286 M HA -0.016 4.463 4.480 -0.003 0.000 0.264 286 M C 1.752 178.064 176.300 0.021 0.000 1.073 286 M CA 0.757 56.031 55.300 -0.043 0.000 1.111 286 M CB 0.273 32.704 32.600 -0.281 0.000 1.401 286 M HN 0.021 nan 8.290 nan 0.000 0.448 287 L N -1.159 120.039 121.223 -0.042 0.000 2.693 287 L HA 0.125 4.463 4.340 -0.003 0.000 0.235 287 L C 1.857 178.744 176.870 0.029 0.000 1.127 287 L CA 0.412 55.249 54.840 -0.004 0.000 0.914 287 L CB -0.047 41.971 42.059 -0.069 0.000 1.193 287 L HN 0.358 nan 8.230 nan 0.000 0.502 288 T N -5.929 108.589 114.554 -0.060 0.000 3.048 288 T HA 0.305 4.653 4.350 -0.003 0.000 0.254 288 T C 1.296 176.004 174.700 0.014 0.000 0.942 288 T CA 0.727 62.820 62.100 -0.012 0.000 0.931 288 T CB 1.265 69.960 68.868 -0.287 0.000 1.220 288 T HN 0.185 nan 8.240 nan 0.000 0.503 289 G N 1.117 109.924 108.800 0.011 0.000 2.255 289 G HA2 0.352 4.310 3.960 -0.003 0.000 0.196 289 G HA3 0.352 4.310 3.960 -0.003 0.000 0.196 289 G C 0.166 175.096 174.900 0.049 0.000 0.998 289 G CA -0.063 45.056 45.100 0.032 0.000 0.656 289 G HN 1.473 nan 8.290 nan 0.000 0.490 290 A N -0.090 122.768 122.820 0.064 0.000 2.599 290 A HA 0.915 5.233 4.320 -0.003 0.000 0.290 290 A C -3.070 174.620 177.584 0.176 0.000 1.101 290 A CA -0.809 51.288 52.037 0.100 0.000 0.674 290 A CB 1.757 20.811 19.000 0.090 0.000 1.277 290 A HN 0.251 nan 8.150 nan 0.000 0.419 291 P HA 0.277 nan 4.420 nan 0.000 0.274 291 P C -2.173 175.083 177.300 -0.073 0.000 1.231 291 P CA -1.025 62.131 63.100 0.092 0.000 0.790 291 P CB 0.420 32.156 31.700 0.060 0.000 0.951 292 P HA -0.138 nan 4.420 nan 0.000 0.218 292 P C -0.081 176.506 177.300 -1.187 0.000 1.154 292 P CA 1.803 64.055 63.100 -1.412 0.000 0.872 292 P CB -0.183 30.502 31.700 -1.692 0.000 0.790 293 F N -1.743 118.147 119.950 -0.100 0.000 2.531 293 F HA 0.304 4.828 4.527 -0.005 0.000 0.333 293 F C 0.625 176.434 175.800 0.016 0.000 1.292 293 F CA -0.825 57.162 58.000 -0.022 0.000 1.184 293 F CB 0.003 39.016 39.000 0.022 0.000 1.426 293 F HN -0.317 nan 8.300 nan 0.000 0.559 294 T N 0.686 115.307 114.554 0.111 0.000 2.909 294 T HA 0.761 5.109 4.350 -0.003 0.000 0.289 294 T C 0.258 175.015 174.700 0.094 0.000 1.005 294 T CA -0.219 61.939 62.100 0.098 0.000 1.084 294 T CB 0.939 69.848 68.868 0.069 0.000 0.975 294 T HN 0.664 nan 8.240 nan 0.000 0.509 295 G N 2.208 111.054 108.800 0.077 0.000 2.574 295 G HA2 0.461 4.419 3.960 -0.003 0.000 0.299 295 G HA3 0.461 4.419 3.960 -0.003 0.000 0.299 295 G C 0.579 175.506 174.900 0.044 0.000 1.298 295 G CA -0.754 44.382 45.100 0.060 0.000 0.952 295 G HN 0.671 nan 8.290 nan 0.000 0.477 296 E N 0.198 120.420 120.200 0.036 0.000 2.333 296 E HA -0.109 4.239 4.350 -0.003 0.000 0.198 296 E C 0.655 177.270 176.600 0.024 0.000 1.007 296 E CA 0.934 57.351 56.400 0.028 0.000 0.845 296 E CB -0.182 29.532 29.700 0.024 0.000 0.766 296 E HN 0.589 nan 8.360 nan 0.000 0.507 297 N N -0.470 118.244 118.700 0.024 0.000 2.934 297 N HA 0.119 4.857 4.740 -0.003 0.000 0.253 297 N C 0.360 175.881 175.510 0.019 0.000 1.466 297 N CA -0.696 52.365 53.050 0.019 0.000 0.858 297 N CB 1.667 40.162 38.487 0.013 0.000 1.459 297 N HN -0.179 nan 8.380 nan 0.000 0.532 298 R N 0.715 121.224 120.500 0.014 0.000 2.091 298 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 298 R C 1.898 178.203 176.300 0.007 0.000 1.136 298 R CA 2.320 58.427 56.100 0.012 0.000 0.959 298 R CB -0.282 30.021 30.300 0.005 0.000 0.856 298 R HN 0.660 nan 8.270 nan 0.000 0.437 299 K N 0.708 121.110 120.400 0.003 0.000 2.009 299 K HA -0.143 4.175 4.320 -0.003 0.000 0.210 299 K C 1.729 178.329 176.600 -0.001 0.000 1.049 299 K CA 2.073 58.358 56.287 -0.003 0.000 0.929 299 K CB -0.129 32.368 32.500 -0.004 0.000 0.714 299 K HN 0.128 nan 8.250 nan 0.000 0.440 300 K N -0.436 119.969 120.400 0.007 0.000 2.097 300 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 300 K C 2.095 178.709 176.600 0.023 0.000 1.049 300 K CA 1.818 58.112 56.287 0.013 0.000 0.933 300 K CB -0.196 32.315 32.500 0.019 0.000 0.717 300 K HN 0.256 nan 8.250 nan 0.000 0.442 301 T N 1.432 116.006 114.554 0.033 0.000 2.643 301 T HA -0.098 4.250 4.350 -0.003 0.000 0.264 301 T C 1.814 176.538 174.700 0.041 0.000 1.045 301 T CA 1.197 63.331 62.100 0.057 0.000 1.155 301 T CB -0.188 68.715 68.868 0.059 0.000 0.863 301 T HN 0.129 nan 8.240 nan 0.000 0.420 302 I N 1.039 121.616 120.570 0.012 0.000 2.264 302 I HA -0.215 3.954 4.170 -0.003 0.000 0.248 302 I C 2.371 178.458 176.117 -0.050 0.000 1.111 302 I CA 1.455 62.744 61.300 -0.019 0.000 1.382 302 I CB -0.355 37.627 38.000 -0.030 0.000 1.060 302 I HN 0.234 nan 8.210 nan 0.000 0.418 303 D N 0.672 121.048 120.400 -0.040 0.000 2.123 303 D HA -0.163 4.476 4.640 -0.003 0.000 0.200 303 D C 2.211 178.461 176.300 -0.083 0.000 0.976 303 D CA 1.087 55.052 54.000 -0.059 0.000 0.831 303 D CB 0.094 40.871 40.800 -0.038 0.000 0.974 303 D HN 0.049 nan 8.370 nan 0.000 0.469 304 K N -0.234 120.137 120.400 -0.047 0.000 2.148 304 K HA -0.047 4.271 4.320 -0.003 0.000 0.204 304 K C 2.007 178.448 176.600 -0.265 0.000 1.050 304 K CA 0.553 56.805 56.287 -0.058 0.000 0.942 304 K CB 0.039 32.588 32.500 0.081 0.000 0.724 304 K HN 0.235 nan 8.250 nan 0.000 0.446 305 I N 0.804 121.259 120.570 -0.192 0.000 2.163 305 I HA -0.305 3.863 4.170 -0.003 0.000 0.240 305 I C 2.044 177.911 176.117 -0.417 0.000 1.081 305 I CA 1.198 62.311 61.300 -0.311 0.000 1.353 305 I CB -0.179 37.802 38.000 -0.031 0.000 1.054 305 I HN 0.131 nan 8.210 nan 0.000 0.407 306 L N 0.275 121.335 121.223 -0.272 0.000 2.093 306 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 306 L C 2.343 179.074 176.870 -0.232 0.000 1.085 306 L CA 1.083 55.776 54.840 -0.246 0.000 0.755 306 L CB -0.542 41.413 42.059 -0.173 0.000 0.904 306 L HN 0.167 nan 8.230 nan 0.000 0.435 307 K N -0.813 119.455 120.400 -0.219 0.000 2.365 307 K HA 0.068 4.386 4.320 -0.003 0.000 0.197 307 K C 1.168 177.642 176.600 -0.210 0.000 1.042 307 K CA 0.363 56.549 56.287 -0.169 0.000 0.987 307 K CB -0.262 32.170 32.500 -0.113 0.000 0.779 307 K HN 0.332 nan 8.250 nan 0.000 0.484 308 C N 0.111 119.162 119.300 -0.416 0.000 0.168 308 C HA -0.283 4.175 4.460 -0.003 0.000 0.017 308 C C 0.187 175.099 174.990 -0.130 0.000 0.171 308 C CA 0.732 59.409 59.018 -0.568 0.000 0.499 308 C CB -1.366 26.206 27.740 -0.280 0.000 3.212 308 C HN 0.620 nan 8.230 nan 0.000 1.118 309 K N -0.893 119.541 120.400 0.056 0.000 4.522 309 K HA -0.051 4.267 4.320 -0.003 0.000 0.478 309 K C -1.071 175.703 176.600 0.290 0.000 1.162 309 K CA 0.879 57.249 56.287 0.139 0.000 1.206 309 K CB -1.112 31.436 32.500 0.079 0.000 1.680 309 K HN 1.075 nan 8.250 nan 0.000 0.407 310 L N 2.348 123.750 121.223 0.298 0.000 2.462 310 L HA 0.282 4.620 4.340 -0.003 0.000 0.272 310 L C 0.348 177.241 176.870 0.039 0.000 1.166 310 L CA 0.535 55.466 54.840 0.151 0.000 0.880 310 L CB 0.500 42.597 42.059 0.064 0.000 1.142 310 L HN 0.504 nan 8.230 nan 0.000 0.473 311 N N 6.395 125.084 118.700 -0.017 0.000 2.469 311 N HA 0.242 4.980 4.740 -0.003 0.000 0.253 311 N C -1.471 174.066 175.510 0.046 0.000 0.970 311 N CA -0.566 52.495 53.050 0.019 0.000 0.940 311 N CB 0.687 39.193 38.487 0.032 0.000 1.128 311 N HN 0.704 nan 8.380 nan 0.000 0.503 312 L N 4.687 125.916 121.223 0.010 0.000 2.255 312 L HA 0.420 4.758 4.340 -0.003 0.000 0.289 312 L C -1.885 174.902 176.870 -0.138 0.000 1.046 312 L CA -1.740 53.080 54.840 -0.033 0.000 0.816 312 L CB 1.096 43.126 42.059 -0.049 0.000 1.197 312 L HN 0.385 nan 8.230 nan 0.000 0.427 313 P HA 0.016 nan 4.420 nan 0.000 0.269 313 P C -1.777 175.266 177.300 -0.429 0.000 1.211 313 P CA -0.844 62.001 63.100 -0.426 0.000 0.781 313 P CB 0.131 31.321 31.700 -0.851 0.000 0.877 314 P HA -0.174 nan 4.420 nan 0.000 0.219 314 P C 1.063 178.312 177.300 -0.084 0.000 1.150 314 P CA 1.639 64.668 63.100 -0.119 0.000 0.814 314 P CB -0.262 31.435 31.700 -0.005 0.000 0.787 315 Y N -0.482 119.801 120.300 -0.028 0.000 2.373 315 Y HA 0.159 4.708 4.550 -0.002 0.000 0.293 315 Y C 1.406 177.288 175.900 -0.029 0.000 1.129 315 Y CA -0.584 57.501 58.100 -0.025 0.000 1.226 315 Y CB -1.850 36.594 38.460 -0.027 0.000 1.000 315 Y HN -0.276 nan 8.280 nan 0.000 0.549 316 L N 3.085 124.160 121.223 -0.247 0.000 2.559 316 L HA -0.010 4.329 4.340 -0.003 0.000 0.282 316 L C 1.160 178.003 176.870 -0.044 0.000 1.232 316 L CA 0.432 55.190 54.840 -0.138 0.000 0.885 316 L CB 0.202 42.110 42.059 -0.253 0.000 1.131 316 L HN 0.417 nan 8.230 nan 0.000 0.498 317 T N -0.461 114.099 114.554 0.011 0.000 2.701 317 T HA -0.009 4.339 4.350 -0.003 0.000 0.303 317 T C 0.865 175.573 174.700 0.014 0.000 1.030 317 T CA -0.526 61.594 62.100 0.034 0.000 1.010 317 T CB 0.915 69.830 68.868 0.079 0.000 1.007 317 T HN 0.555 nan 8.240 nan 0.000 0.532 318 Q N 0.137 119.954 119.800 0.027 0.000 2.167 318 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 318 Q C 2.023 178.053 176.000 0.050 0.000 0.970 318 Q CA 1.701 57.518 55.803 0.023 0.000 0.855 318 Q CB -0.129 28.622 28.738 0.021 0.000 0.911 318 Q HN 0.789 nan 8.270 nan 0.000 0.438 319 E N -0.011 120.244 120.200 0.092 0.000 2.122 319 E HA 0.017 4.365 4.350 -0.003 0.000 0.190 319 E C 1.744 178.409 176.600 0.108 0.000 0.977 319 E CA 0.896 57.413 56.400 0.195 0.000 0.820 319 E CB -0.301 29.544 29.700 0.241 0.000 0.770 319 E HN 0.297 nan 8.360 nan 0.000 0.462 320 A N 1.869 124.689 122.820 0.000 0.000 1.858 320 A HA -0.242 4.077 4.320 -0.003 0.000 0.216 320 A C 2.202 179.618 177.584 -0.279 0.000 1.190 320 A CA 2.098 53.943 52.037 -0.319 0.000 0.617 320 A CB -0.592 18.285 19.000 -0.205 0.000 0.827 320 A HN 0.283 nan 8.150 nan 0.000 0.443 321 R N -0.177 120.237 120.500 -0.142 0.000 2.096 321 R HA -0.157 4.182 4.340 -0.003 0.000 0.235 321 R C 1.684 177.933 176.300 -0.085 0.000 1.127 321 R CA 1.932 57.963 56.100 -0.115 0.000 0.968 321 R CB -0.750 29.503 30.300 -0.079 0.000 0.861 321 R HN 0.409 nan 8.270 nan 0.000 0.440 322 D N 0.418 120.803 120.400 -0.025 0.000 2.117 322 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 322 D C 1.785 178.086 176.300 0.002 0.000 0.987 322 D CA 1.047 55.083 54.000 0.059 0.000 0.829 322 D CB -0.018 40.902 40.800 0.199 0.000 0.961 322 D HN 0.255 nan 8.370 nan 0.000 0.460 323 L N 0.092 121.152 121.223 -0.272 0.000 2.056 323 L HA 0.016 4.354 4.340 -0.003 0.000 0.207 323 L C 2.225 178.906 176.870 -0.314 0.000 1.078 323 L CA 1.329 55.822 54.840 -0.579 0.000 0.749 323 L CB -0.564 40.860 42.059 -1.058 0.000 0.901 323 L HN 0.157 nan 8.230 nan 0.000 0.433 324 L N -0.612 120.438 121.223 -0.289 0.000 2.042 324 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 324 L C 2.601 179.385 176.870 -0.144 0.000 1.076 324 L CA 1.574 56.291 54.840 -0.204 0.000 0.749 324 L CB -0.551 41.419 42.059 -0.149 0.000 0.893 324 L HN 0.258 nan 8.230 nan 0.000 0.432 325 K N 0.067 120.411 120.400 -0.095 0.000 2.147 325 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 325 K C 1.968 178.554 176.600 -0.023 0.000 1.049 325 K CA 1.246 57.506 56.287 -0.045 0.000 0.936 325 K CB 0.006 32.497 32.500 -0.015 0.000 0.722 325 K HN 0.316 nan 8.250 nan 0.000 0.446 326 K N 0.310 120.694 120.400 -0.027 0.000 2.365 326 K HA 0.061 4.379 4.320 -0.003 0.000 0.197 326 K C 1.788 178.394 176.600 0.011 0.000 1.042 326 K CA 0.406 56.697 56.287 0.007 0.000 0.987 326 K CB 0.272 32.790 32.500 0.029 0.000 0.779 326 K HN 0.072 nan 8.250 nan 0.000 0.484 327 L N 0.154 121.356 121.223 -0.035 0.000 2.253 327 L HA 0.066 4.404 4.340 -0.003 0.000 0.205 327 L C 1.163 178.015 176.870 -0.031 0.000 1.078 327 L CA 0.467 55.309 54.840 0.003 0.000 0.805 327 L CB 0.129 42.163 42.059 -0.041 0.000 0.963 327 L HN 0.096 nan 8.230 nan 0.000 0.459 328 L N 0.843 121.956 121.223 -0.183 0.000 3.035 328 L HA 0.137 4.475 4.340 -0.003 0.000 0.232 328 L C 0.060 176.979 176.870 0.083 0.000 1.341 328 L CA -0.097 54.511 54.840 -0.386 0.000 1.177 328 L CB -0.140 41.577 42.059 -0.570 0.000 1.555 328 L HN -0.021 nan 8.230 nan 0.000 0.473 329 K N 0.294 120.829 120.400 0.225 0.000 2.227 329 K HA 0.179 4.497 4.320 -0.003 0.000 0.280 329 K C 1.141 177.948 176.600 0.344 0.000 1.041 329 K CA -0.200 56.220 56.287 0.221 0.000 0.905 329 K CB 1.004 33.590 32.500 0.143 0.000 1.068 329 K HN 0.047 nan 8.250 nan 0.000 0.470 330 R N 2.497 123.151 120.500 0.255 0.000 2.092 330 R HA -0.093 4.246 4.340 -0.003 0.000 0.231 330 R C 0.199 176.529 176.300 0.050 0.000 1.119 330 R CA 1.020 57.204 56.100 0.140 0.000 0.970 330 R CB -0.023 30.305 30.300 0.046 0.000 0.864 330 R HN 0.674 nan 8.270 nan 0.000 0.440 331 N N 0.343 119.080 118.700 0.062 0.000 2.421 331 N HA -0.002 4.736 4.740 -0.003 0.000 0.260 331 N C 0.641 176.184 175.510 0.055 0.000 1.173 331 N CA -0.011 53.059 53.050 0.034 0.000 0.960 331 N CB 1.124 39.629 38.487 0.030 0.000 1.273 331 N HN 0.212 nan 8.380 nan 0.000 0.497 332 A N 4.019 126.860 122.820 0.036 0.000 1.948 332 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 332 A C 2.224 179.844 177.584 0.059 0.000 1.177 332 A CA 1.900 53.972 52.037 0.058 0.000 0.636 332 A CB -0.699 18.312 19.000 0.018 0.000 0.815 332 A HN 0.798 nan 8.150 nan 0.000 0.449 333 A N -0.776 122.064 122.820 0.034 0.000 1.908 333 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 333 A C 2.314 179.917 177.584 0.033 0.000 1.181 333 A CA 2.136 54.190 52.037 0.028 0.000 0.627 333 A CB -0.671 18.338 19.000 0.014 0.000 0.818 333 A HN 0.479 nan 8.150 nan 0.000 0.445 334 S N -1.348 114.375 115.700 0.038 0.000 2.548 334 S HA 0.120 4.588 4.470 -0.003 0.000 0.215 334 S C 0.946 175.577 174.600 0.050 0.000 0.976 334 S CA -0.394 57.828 58.200 0.036 0.000 0.908 334 S CB -0.134 63.086 63.200 0.033 0.000 0.781 334 S HN 0.564 nan 8.310 nan 0.000 0.519 335 R N 1.879 122.426 120.500 0.078 0.000 2.522 335 R HA 0.080 4.418 4.340 -0.003 0.000 0.284 335 R C -0.260 176.079 176.300 0.064 0.000 1.032 335 R CA -0.293 55.871 56.100 0.107 0.000 1.049 335 R CB 0.096 30.504 30.300 0.180 0.000 0.956 335 R HN 0.133 nan 8.270 nan 0.000 0.422 336 L N 4.614 125.857 121.223 0.034 0.000 2.499 336 L HA 0.143 4.481 4.340 -0.003 0.000 0.273 336 L C 1.147 177.893 176.870 -0.206 0.000 1.195 336 L CA 2.093 56.899 54.840 -0.056 0.000 0.882 336 L CB 0.924 42.959 42.059 -0.041 0.000 1.133 336 L HN 0.956 nan 8.230 nan 0.000 0.483 337 G N 2.806 111.395 108.800 -0.351 0.000 2.194 337 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.236 337 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.236 337 G C 0.827 175.576 174.900 -0.252 0.000 0.987 337 G CA 0.309 44.943 45.100 -0.776 0.000 0.635 337 G HN 1.236 nan 8.290 nan 0.000 0.520 338 A N 0.590 123.397 122.820 -0.022 0.000 2.123 338 A HA 0.609 4.927 4.320 -0.003 0.000 0.214 338 A C 1.894 179.503 177.584 0.041 0.000 1.152 338 A CA 1.823 53.917 52.037 0.094 0.000 0.728 338 A CB -0.391 18.669 19.000 0.099 0.000 0.814 338 A HN 1.756 nan 8.150 nan 0.000 0.464 339 G N -0.273 108.524 108.800 -0.006 0.000 2.631 339 G HA2 0.334 4.292 3.960 -0.003 0.000 0.271 339 G HA3 0.334 4.292 3.960 -0.003 0.000 0.271 339 G C -0.876 174.027 174.900 0.004 0.000 1.302 339 G CA -0.173 44.924 45.100 -0.006 0.000 1.002 339 G HN 0.159 nan 8.290 nan 0.000 0.519 340 P HA -0.025 nan 4.420 nan 0.000 0.223 340 P C 1.642 178.947 177.300 0.009 0.000 1.151 340 P CA 1.303 64.410 63.100 0.012 0.000 0.787 340 P CB 0.044 31.749 31.700 0.007 0.000 0.788 341 G N -0.342 108.449 108.800 -0.016 0.000 2.598 341 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.215 341 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.215 341 G C 0.581 175.454 174.900 -0.044 0.000 1.131 341 G CA 0.782 45.861 45.100 -0.034 0.000 0.785 341 G HN 0.256 nan 8.290 nan 0.000 0.539 342 D N -0.014 120.373 120.400 -0.023 0.000 4.049 342 D HA -0.379 4.259 4.640 -0.003 0.000 0.154 342 D C 2.056 178.229 176.300 -0.212 0.000 0.764 342 D CA 2.993 57.009 54.000 0.026 0.000 1.058 342 D CB -1.210 39.729 40.800 0.232 0.000 0.472 342 D HN 0.464 nan 8.370 nan 0.000 0.449 343 A N -0.290 122.493 122.820 -0.062 0.000 2.067 343 A HA 0.236 4.554 4.320 -0.003 0.000 0.219 343 A C 2.242 179.616 177.584 -0.350 0.000 1.158 343 A CA 2.270 54.133 52.037 -0.289 0.000 0.661 343 A CB -1.024 18.005 19.000 0.047 0.000 0.801 343 A HN 0.639 nan 8.150 nan 0.000 0.452 344 G N -0.400 108.254 108.800 -0.243 0.000 2.432 344 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.219 344 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.219 344 G C 1.402 176.176 174.900 -0.211 0.000 1.135 344 G CA 0.927 45.883 45.100 -0.240 0.000 0.767 344 G HN 0.648 nan 8.290 nan 0.000 0.550 345 E N -0.232 119.838 120.200 -0.216 0.000 2.051 345 E HA -0.088 4.260 4.350 -0.003 0.000 0.192 345 E C 2.726 179.237 176.600 -0.147 0.000 0.991 345 E CA 1.124 57.422 56.400 -0.170 0.000 0.799 345 E CB -0.049 29.531 29.700 -0.201 0.000 0.748 345 E HN 0.337 nan 8.360 nan 0.000 0.449 346 V N 0.982 120.723 119.914 -0.288 0.000 2.591 346 V HA -0.202 3.916 4.120 -0.003 0.000 0.249 346 V C 2.051 178.178 176.094 0.055 0.000 1.053 346 V CA 1.447 63.653 62.300 -0.157 0.000 1.068 346 V CB -0.388 31.172 31.823 -0.439 0.000 0.689 346 V HN 0.211 nan 8.190 nan 0.000 0.462 347 Q N 0.295 119.973 119.800 -0.204 0.000 2.230 347 Q HA -0.000 4.338 4.340 -0.003 0.000 0.202 347 Q C 2.196 178.305 176.000 0.181 0.000 0.963 347 Q CA 1.354 57.006 55.803 -0.251 0.000 0.866 347 Q CB -0.306 27.866 28.738 -0.942 0.000 0.931 347 Q HN 0.648 nan 8.270 nan 0.000 0.452 348 A N 0.303 123.182 122.820 0.099 0.000 2.235 348 A HA -0.089 4.229 4.320 -0.003 0.000 0.208 348 A C 0.596 178.316 177.584 0.227 0.000 1.172 348 A CA 0.015 52.142 52.037 0.149 0.000 0.786 348 A CB -0.398 18.625 19.000 0.038 0.000 0.804 348 A HN 0.305 nan 8.150 nan 0.000 0.479 349 H N 0.940 120.166 119.070 0.259 0.000 2.871 349 H HA 0.064 4.617 4.556 -0.005 0.000 0.355 349 H C -1.428 174.013 175.328 0.188 0.000 1.092 349 H CA -0.772 55.400 56.048 0.207 0.000 1.420 349 H CB 1.170 31.067 29.762 0.225 0.000 1.400 349 H HN 0.096 nan 8.280 nan 0.000 0.604 350 P HA -0.191 nan 4.420 nan 0.000 0.219 350 P C 1.592 178.942 177.300 0.084 0.000 1.146 350 P CA 1.037 64.125 63.100 -0.020 0.000 0.808 350 P CB -0.235 31.379 31.700 -0.143 0.000 0.779 351 F N 0.065 120.118 119.950 0.172 0.000 2.250 351 F HA -0.117 4.407 4.527 -0.003 0.000 0.301 351 F C 1.297 176.915 175.800 -0.305 0.000 1.077 351 F CA 1.269 59.171 58.000 -0.163 0.000 1.348 351 F CB -0.319 38.432 39.000 -0.415 0.000 1.040 351 F HN -0.273 nan 8.300 nan 0.000 0.509 352 F N 1.123 121.126 119.950 0.087 0.000 2.664 352 F HA 0.210 4.734 4.527 -0.005 0.000 0.303 352 F C 2.063 177.851 175.800 -0.020 0.000 1.092 352 F CA -0.181 57.831 58.000 0.020 0.000 1.305 352 F CB -0.669 38.547 39.000 0.360 0.000 1.054 352 F HN -0.063 nan 8.300 nan 0.000 0.565 353 R N -0.418 120.105 120.500 0.038 0.000 2.170 353 R HA -0.202 4.136 4.340 -0.003 0.000 0.242 353 R C 0.798 177.111 176.300 0.021 0.000 1.145 353 R CA 1.839 57.940 56.100 0.002 0.000 0.984 353 R CB -0.969 29.263 30.300 -0.112 0.000 0.869 353 R HN 0.252 nan 8.270 nan 0.000 0.455 354 H N 0.280 119.316 119.070 -0.057 0.000 2.539 354 H HA 0.275 4.829 4.556 -0.002 0.000 0.267 354 H C 0.221 175.458 175.328 -0.151 0.000 0.982 354 H CA -0.307 55.685 56.048 -0.094 0.000 1.146 354 H CB 0.154 29.850 29.762 -0.111 0.000 1.382 354 H HN 0.090 nan 8.280 nan 0.000 0.577 355 I N 1.366 121.860 120.570 -0.127 0.000 2.385 355 I HA 0.085 4.253 4.170 -0.003 0.000 0.294 355 I C 0.770 176.569 176.117 -0.531 0.000 0.988 355 I CA -0.474 60.565 61.300 -0.435 0.000 1.265 355 I CB 1.195 38.639 38.000 -0.928 0.000 1.388 355 I HN 0.080 nan 8.210 nan 0.000 0.480 356 N N 5.628 124.077 118.700 -0.418 0.000 2.558 356 N HA 0.106 4.844 4.740 -0.003 0.000 0.242 356 N C 0.401 175.771 175.510 -0.234 0.000 0.979 356 N CA -0.415 52.495 53.050 -0.235 0.000 0.931 356 N CB 0.630 39.066 38.487 -0.085 0.000 1.122 356 N HN 0.488 nan 8.380 nan 0.000 0.508 357 W N 1.884 123.211 121.300 0.045 0.000 2.387 357 W HA -0.047 4.612 4.660 -0.003 0.000 0.272 357 W C 2.045 178.588 176.519 0.040 0.000 1.224 357 W CA 0.195 57.564 57.345 0.040 0.000 1.210 357 W CB 0.231 29.706 29.460 0.025 0.000 1.125 357 W HN 0.607 nan 8.180 nan 0.000 0.572 358 E N 0.846 121.158 120.200 0.187 0.000 2.086 358 E HA -0.163 4.185 4.350 -0.003 0.000 0.190 358 E C 1.641 178.283 176.600 0.070 0.000 0.975 358 E CA 0.993 57.461 56.400 0.114 0.000 0.813 358 E CB -0.018 29.730 29.700 0.080 0.000 0.768 358 E HN 0.336 nan 8.360 nan 0.000 0.457 359 E N 0.413 120.642 120.200 0.049 0.000 2.150 359 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 359 E C 2.052 178.691 176.600 0.064 0.000 0.985 359 E CA 0.604 57.026 56.400 0.036 0.000 0.814 359 E CB 0.055 29.765 29.700 0.016 0.000 0.752 359 E HN 0.174 nan 8.360 nan 0.000 0.466 360 L N 0.584 121.851 121.223 0.074 0.000 2.023 360 L HA -0.100 4.238 4.340 -0.003 0.000 0.205 360 L C 2.131 179.117 176.870 0.193 0.000 1.073 360 L CA 1.157 56.081 54.840 0.140 0.000 0.745 360 L CB -0.423 41.673 42.059 0.062 0.000 0.900 360 L HN 0.121 nan 8.230 nan 0.000 0.435 361 L N 0.197 121.523 121.223 0.172 0.000 2.129 361 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 361 L C 2.335 179.126 176.870 -0.131 0.000 1.087 361 L CA 2.039 56.908 54.840 0.048 0.000 0.757 361 L CB -1.002 41.087 42.059 0.051 0.000 0.896 361 L HN 0.335 nan 8.230 nan 0.000 0.434 362 A N -1.239 121.545 122.820 -0.061 0.000 2.209 362 A HA -0.028 4.291 4.320 -0.003 0.000 0.212 362 A C 1.220 178.728 177.584 -0.128 0.000 1.158 362 A CA 0.491 52.470 52.037 -0.095 0.000 0.742 362 A CB -0.311 18.666 19.000 -0.037 0.000 0.790 362 A HN 0.540 nan 8.150 nan 0.000 0.472 363 R N -1.950 118.467 120.500 -0.138 0.000 3.776 363 R HA -0.186 4.152 4.340 -0.003 0.000 0.312 363 R C 0.328 176.645 176.300 0.028 0.000 1.181 363 R CA 1.377 57.312 56.100 -0.275 0.000 0.836 363 R CB -2.103 27.878 30.300 -0.532 0.000 1.324 363 R HN 0.600 nan 8.270 nan 0.000 0.501 364 K N 0.495 120.936 120.400 0.067 0.000 2.404 364 K HA 0.161 4.479 4.320 -0.003 0.000 0.194 364 K C 0.484 177.151 176.600 0.112 0.000 1.023 364 K CA 0.266 56.600 56.287 0.078 0.000 1.094 364 K CB 0.743 33.265 32.500 0.036 0.000 0.841 364 K HN -0.074 nan 8.250 nan 0.000 0.523 365 V N 2.175 122.210 119.914 0.201 0.000 2.407 365 V HA 0.077 4.195 4.120 -0.003 0.000 0.278 365 V C -0.106 176.086 176.094 0.162 0.000 1.037 365 V CA -0.780 61.632 62.300 0.186 0.000 0.900 365 V CB 1.322 33.321 31.823 0.293 0.000 0.983 365 V HN 0.119 nan 8.190 nan 0.000 0.459 366 E N 8.772 128.940 120.200 -0.053 0.000 2.265 366 E HA 0.204 4.552 4.350 -0.003 0.000 0.272 366 E C -2.299 173.972 176.600 -0.548 0.000 1.067 366 E CA -1.818 54.466 56.400 -0.194 0.000 0.900 366 E CB 0.737 30.333 29.700 -0.173 0.000 1.017 366 E HN 0.409 nan 8.360 nan 0.000 0.431 367 P HA 0.073 nan 4.420 nan 0.000 0.271 367 P C -2.123 174.814 177.300 -0.604 0.000 1.220 367 P CA -1.325 61.176 63.100 -0.998 0.000 0.768 367 P CB 0.956 32.390 31.700 -0.443 0.000 0.848 368 P HA -0.052 nan 4.420 nan 0.000 0.228 368 P C -0.391 176.455 177.300 -0.757 0.000 1.151 368 P CA 1.042 63.782 63.100 -0.600 0.000 0.770 368 P CB 0.078 31.462 31.700 -0.525 0.000 0.786 369 F N 1.051 120.977 119.950 -0.038 0.000 2.828 369 F HA 0.297 4.821 4.527 -0.004 0.000 0.355 369 F C 0.351 176.186 175.800 0.058 0.000 1.200 369 F CA -1.089 56.937 58.000 0.044 0.000 1.062 369 F CB 1.670 40.745 39.000 0.125 0.000 1.351 369 F HN -0.296 nan 8.300 nan 0.000 0.504 370 K N 2.799 123.282 120.400 0.137 0.000 2.235 370 K HA 0.548 4.866 4.320 -0.003 0.000 0.266 370 K C -2.921 173.747 176.600 0.113 0.000 0.980 370 K CA -1.915 54.430 56.287 0.097 0.000 0.849 370 K CB 1.661 34.178 32.500 0.028 0.000 1.098 370 K HN 0.149 nan 8.250 nan 0.000 0.445 371 P HA -0.010 nan 4.420 nan 0.000 0.263 371 P C -0.322 177.030 177.300 0.087 0.000 1.247 371 P CA 0.084 63.242 63.100 0.095 0.000 0.876 371 P CB 0.372 32.124 31.700 0.088 0.000 0.928 372 L N 0.000 121.268 121.223 0.074 0.000 2.949 372 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 372 L CA 0.000 54.877 54.840 0.062 0.000 0.813 372 L CB 0.000 42.088 42.059 0.048 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502