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 2rd7_1_A DATA FIRST_RESID 109 DATA SEQUENCE DcSQYEPIPG SQKAALGYNI LTQEDAQSVY DASYYGGQcE TVYNGEWREL DATA SEQUENCE RYDSTCERLY YGDDEKYFRK PYNFLKYHFE ALADTGISSE FYDNANDLLS DATA SEQUENCE KVKKDKSDSF GVTIGIXXXG SPLLVGVGVS HSQDTSFLNE LNKYNEKKFI DATA SEQUENCE FTRIFTKVQT AHFKMRKDDI MLDEGMLQSL MELPDQYNYG MYAKFINDYG DATA SEQUENCE THYITSGSMG GIYEYILVID KAKMESLGIT SRDITTCFGG SLGIQYXXXX DATA SEQUENCE XXXXXXXXDH CKKFGGGKTE RARKAMAVED IISRVRGGSX XXXXXXXXXX DATA SEQUENCE STITYRSWGR SLKYNPVVID FEMQPIHEVL RHTSLGPLEA KRQNLRRALD DATA SEQUENCE QYLM 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 109 D HA 0.000 nan 4.640 nan 0.000 0.175 109 D C 0.000 176.196 176.300 -0.173 0.000 2.045 109 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 109 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 110 c N 0.039 118.537 118.600 -0.170 0.000 3.065 110 c HA 0.425 4.997 4.570 0.004 0.000 0.285 110 c C 2.722 176.665 174.090 -0.245 0.000 1.257 110 c CA 2.026 58.249 56.329 -0.177 0.000 1.691 110 c CB -1.235 41.218 42.510 -0.094 0.000 2.089 110 c HN 0.893 nan 8.230 nan 0.000 0.630 111 S N 0.282 115.833 115.700 -0.249 0.000 2.507 111 S HA -0.063 4.409 4.470 0.004 0.000 0.235 111 S C 1.885 176.352 174.600 -0.222 0.000 0.988 111 S CA 1.554 59.609 58.200 -0.240 0.000 0.944 111 S CB -0.704 62.384 63.200 -0.187 0.000 0.762 111 S HN 0.844 nan 8.310 nan 0.000 0.526 112 Q N 0.132 119.743 119.800 -0.316 0.000 2.364 112 Q HA 0.094 4.437 4.340 0.004 0.000 0.209 112 Q C 0.395 176.213 176.000 -0.304 0.000 0.977 112 Q CA 0.912 56.517 55.803 -0.331 0.000 0.885 112 Q CB -1.061 27.420 28.738 -0.429 0.000 0.941 112 Q HN 0.844 nan 8.270 nan 0.000 0.464 113 Y N 1.340 121.562 120.300 -0.129 0.000 2.299 113 Y HA 0.390 4.942 4.550 0.004 0.000 0.326 113 Y C 0.579 176.393 175.900 -0.144 0.000 1.164 113 Y CA -1.781 56.224 58.100 -0.158 0.000 1.234 113 Y CB 0.975 39.356 38.460 -0.131 0.000 1.219 113 Y HN 0.218 nan 8.280 nan 0.000 0.497 114 E N 3.903 124.095 120.200 -0.013 0.000 2.415 114 E HA 0.119 4.471 4.350 0.004 0.000 0.262 114 E C -2.358 174.323 176.600 0.135 0.000 1.038 114 E CA -1.851 54.570 56.400 0.035 0.000 0.921 114 E CB 0.007 29.734 29.700 0.045 0.000 0.950 114 E HN 0.332 nan 8.360 nan 0.000 0.438 115 P HA 0.054 nan 4.420 nan 0.000 0.272 115 P C -0.055 177.309 177.300 0.106 0.000 1.230 115 P CA -0.210 62.959 63.100 0.115 0.000 0.788 115 P CB 0.135 31.878 31.700 0.071 0.000 0.949 116 I N -0.720 119.755 120.570 -0.159 0.000 2.828 116 I HA 0.063 4.236 4.170 0.004 0.000 0.292 116 I C -2.214 173.576 176.117 -0.545 0.000 1.206 116 I CA -1.713 59.217 61.300 -0.617 0.000 1.420 116 I CB -1.062 36.090 38.000 -1.414 0.000 1.368 116 I HN 0.132 nan 8.210 nan 0.000 0.556 117 P HA 0.045 nan 4.420 nan 0.000 0.264 117 P C 1.000 178.240 177.300 -0.100 0.000 1.183 117 P CA 1.060 64.114 63.100 -0.076 0.000 0.763 117 P CB 0.714 32.485 31.700 0.118 0.000 0.807 118 G N 2.360 111.110 108.800 -0.083 0.000 2.176 118 G HA2 -0.318 3.645 3.960 0.004 0.000 0.253 118 G HA3 -0.318 3.645 3.960 0.004 0.000 0.253 118 G C 1.272 176.079 174.900 -0.155 0.000 0.979 118 G CA 0.586 45.629 45.100 -0.094 0.000 0.641 118 G HN 0.574 nan 8.290 nan 0.000 0.530 119 S N 0.494 116.050 115.700 -0.240 0.000 2.383 119 S HA -0.223 4.249 4.470 0.004 0.000 0.229 119 S C 2.236 176.863 174.600 0.044 0.000 1.030 119 S CA 1.896 59.948 58.200 -0.247 0.000 1.002 119 S CB -0.340 62.559 63.200 -0.502 0.000 0.829 119 S HN 0.981 nan 8.310 nan 0.000 0.467 120 Q N 1.686 121.488 119.800 0.003 0.000 2.170 120 Q HA -0.067 4.276 4.340 0.004 0.000 0.203 120 Q C 1.484 177.505 176.000 0.034 0.000 0.976 120 Q CA 1.306 57.133 55.803 0.040 0.000 0.858 120 Q CB -0.491 28.264 28.738 0.029 0.000 0.907 120 Q HN 0.384 nan 8.270 nan 0.000 0.433 121 K N 0.870 121.264 120.400 -0.010 0.000 2.137 121 K HA 0.196 4.519 4.320 0.004 0.000 0.202 121 K C 2.092 178.672 176.600 -0.033 0.000 1.052 121 K CA 1.209 57.472 56.287 -0.041 0.000 0.961 121 K CB -0.428 32.013 32.500 -0.098 0.000 0.741 121 K HN 0.319 nan 8.250 nan 0.000 0.452 122 A N 1.144 123.940 122.820 -0.040 0.000 2.066 122 A HA 0.023 4.346 4.320 0.004 0.000 0.218 122 A C 2.183 179.783 177.584 0.026 0.000 1.157 122 A CA 1.543 53.557 52.037 -0.037 0.000 0.670 122 A CB -0.357 18.490 19.000 -0.255 0.000 0.804 122 A HN 0.236 nan 8.150 nan 0.000 0.453 123 A N -0.588 122.282 122.820 0.083 0.000 2.168 123 A HA 0.310 4.633 4.320 0.004 0.000 0.215 123 A C 0.949 178.692 177.584 0.264 0.000 1.152 123 A CA 0.138 52.298 52.037 0.204 0.000 0.716 123 A CB -0.375 18.736 19.000 0.187 0.000 0.794 123 A HN 0.446 nan 8.150 nan 0.000 0.465 124 L N 0.030 121.358 121.223 0.175 0.000 2.371 124 L HA 0.427 4.769 4.340 0.004 0.000 0.272 124 L C 1.197 178.194 176.870 0.212 0.000 1.124 124 L CA -0.568 54.371 54.840 0.165 0.000 0.816 124 L CB 0.781 42.909 42.059 0.116 0.000 1.129 124 L HN 0.296 nan 8.230 nan 0.000 0.448 125 G N 0.721 109.647 108.800 0.209 0.000 2.634 125 G HA2 0.186 4.149 3.960 0.004 0.000 0.255 125 G HA3 0.186 4.149 3.960 0.004 0.000 0.255 125 G C -1.571 173.501 174.900 0.287 0.000 1.205 125 G CA -0.012 45.236 45.100 0.246 0.000 0.884 125 G HN 0.500 nan 8.290 nan 0.000 0.549 126 Y N 0.501 120.906 120.300 0.175 0.000 2.442 126 Y HA 0.435 4.987 4.550 0.004 0.000 0.344 126 Y C -0.537 175.491 175.900 0.212 0.000 0.976 126 Y CA -1.409 56.796 58.100 0.174 0.000 1.040 126 Y CB 2.055 40.624 38.460 0.181 0.000 1.228 126 Y HN 0.487 nan 8.280 nan 0.000 0.451 127 N N 6.396 124.883 118.700 -0.354 0.000 2.457 127 N HA 0.164 4.906 4.740 0.004 0.000 0.250 127 N C 0.837 176.103 175.510 -0.407 0.000 0.982 127 N CA -0.189 52.739 53.050 -0.203 0.000 0.941 127 N CB 0.769 39.195 38.487 -0.101 0.000 1.120 127 N HN 0.919 nan 8.380 nan 0.000 0.505 128 I N 1.267 121.811 120.570 -0.043 0.000 2.676 128 I HA -0.095 4.077 4.170 0.004 0.000 0.259 128 I C 1.261 177.359 176.117 -0.032 0.000 1.194 128 I CA 0.700 61.995 61.300 -0.008 0.000 1.473 128 I CB 0.078 38.103 38.000 0.041 0.000 1.096 128 I HN 0.342 nan 8.210 nan 0.000 0.443 129 L N 1.407 122.647 121.223 0.028 0.000 2.131 129 L HA -0.067 4.276 4.340 0.004 0.000 0.206 129 L C 2.727 179.579 176.870 -0.030 0.000 1.087 129 L CA 1.871 56.714 54.840 0.004 0.000 0.767 129 L CB -0.776 41.298 42.059 0.025 0.000 0.917 129 L HN 0.477 nan 8.230 nan 0.000 0.441 130 T N -3.569 110.958 114.554 -0.045 0.000 3.081 130 T HA -0.026 4.326 4.350 0.004 0.000 0.250 130 T C 0.892 175.538 174.700 -0.090 0.000 1.100 130 T CA -0.025 62.043 62.100 -0.054 0.000 1.038 130 T CB -0.011 68.838 68.868 -0.031 0.000 0.962 130 T HN 0.507 nan 8.240 nan 0.000 0.516 131 Q N 1.267 120.959 119.800 -0.181 0.000 2.434 131 Q HA -0.246 4.097 4.340 0.004 0.000 0.299 131 Q C -0.475 175.436 176.000 -0.149 0.000 1.286 131 Q CA 1.148 56.842 55.803 -0.182 0.000 0.872 131 Q CB -2.601 26.160 28.738 0.037 0.000 1.193 131 Q HN 0.940 nan 8.270 nan 0.000 0.466 132 E N -0.580 119.455 120.200 -0.274 0.000 2.410 132 E HA 0.596 4.949 4.350 0.004 0.000 0.269 132 E C -1.059 175.480 176.600 -0.102 0.000 0.937 132 E CA -1.227 55.127 56.400 -0.076 0.000 0.793 132 E CB 1.136 30.833 29.700 -0.004 0.000 1.314 132 E HN 0.006 nan 8.360 nan 0.000 0.447 133 D N 0.130 120.614 120.400 0.139 0.000 2.357 133 D HA 0.406 5.048 4.640 0.004 0.000 0.242 133 D C -0.331 176.006 176.300 0.061 0.000 1.153 133 D CA 0.117 54.234 54.000 0.194 0.000 0.918 133 D CB 1.420 42.353 40.800 0.222 0.000 1.181 133 D HN 0.575 nan 8.370 nan 0.000 0.435 134 A N 1.312 124.167 122.820 0.058 0.000 2.468 134 A HA 0.439 4.762 4.320 0.004 0.000 0.277 134 A C 0.097 177.669 177.584 -0.020 0.000 1.203 134 A CA -0.495 51.525 52.037 -0.029 0.000 0.932 134 A CB 0.596 19.561 19.000 -0.057 0.000 1.438 134 A HN 0.512 nan 8.150 nan 0.000 0.468 135 Q N 0.059 119.791 119.800 -0.114 0.000 2.500 135 Q HA 0.369 4.712 4.340 0.004 0.000 0.215 135 Q C -0.156 175.904 176.000 0.099 0.000 1.062 135 Q CA -0.180 55.594 55.803 -0.048 0.000 0.996 135 Q CB 0.377 29.005 28.738 -0.182 0.000 1.239 135 Q HN 0.665 nan 8.270 nan 0.000 0.578 136 S N -0.016 115.762 115.700 0.130 0.000 2.549 136 S HA 0.022 4.494 4.470 0.004 0.000 0.286 136 S C 0.671 175.367 174.600 0.161 0.000 1.314 136 S CA -0.600 57.690 58.200 0.150 0.000 1.062 136 S CB 0.904 64.178 63.200 0.124 0.000 0.865 136 S HN 0.426 nan 8.310 nan 0.000 0.498 137 V N 2.005 121.995 119.914 0.125 0.000 2.490 137 V HA 0.092 4.215 4.120 0.004 0.000 0.238 137 V C -0.034 176.015 176.094 -0.076 0.000 1.056 137 V CA 0.774 63.057 62.300 -0.028 0.000 1.075 137 V CB -0.387 31.399 31.823 -0.062 0.000 0.746 137 V HN 0.755 nan 8.190 nan 0.000 0.479 138 Y N 0.849 121.162 120.300 0.021 0.000 2.304 138 Y HA 0.297 4.850 4.550 0.004 0.000 0.327 138 Y C 0.499 176.410 175.900 0.018 0.000 1.209 138 Y CA -0.499 57.605 58.100 0.006 0.000 1.299 138 Y CB 0.203 38.656 38.460 -0.011 0.000 1.249 138 Y HN 0.084 nan 8.280 nan 0.000 0.519 139 D N 1.901 122.402 120.400 0.168 0.000 2.346 139 D HA 0.109 4.752 4.640 0.004 0.000 0.260 139 D C 0.501 176.903 176.300 0.170 0.000 1.252 139 D CA 0.266 54.342 54.000 0.126 0.000 0.895 139 D CB 1.176 42.006 40.800 0.051 0.000 1.097 139 D HN 0.736 nan 8.370 nan 0.000 0.489 140 A N 2.944 125.851 122.820 0.146 0.000 2.123 140 A HA -0.024 4.299 4.320 0.004 0.000 0.214 140 A C 1.913 179.519 177.584 0.037 0.000 1.152 140 A CA 0.415 52.544 52.037 0.154 0.000 0.728 140 A CB 0.331 19.413 19.000 0.137 0.000 0.814 140 A HN 0.456 nan 8.150 nan 0.000 0.464 141 S N -1.897 113.809 115.700 0.009 0.000 2.539 141 S HA 0.234 4.707 4.470 0.004 0.000 0.221 141 S C -0.246 174.241 174.600 -0.189 0.000 0.987 141 S CA -0.493 57.674 58.200 -0.056 0.000 0.929 141 S CB -0.205 63.054 63.200 0.098 0.000 0.832 141 S HN 0.537 nan 8.310 nan 0.000 0.492 142 Y N 1.267 121.388 120.300 -0.299 0.000 2.336 142 Y HA 0.345 4.897 4.550 0.004 0.000 0.335 142 Y C 0.089 175.755 175.900 -0.388 0.000 1.046 142 Y CA -0.288 57.676 58.100 -0.226 0.000 1.198 142 Y CB 0.301 38.699 38.460 -0.103 0.000 1.182 142 Y HN 0.135 nan 8.280 nan 0.000 0.502 143 Y N 2.365 122.339 120.300 -0.543 0.000 2.526 143 Y HA 0.246 4.798 4.550 0.004 0.000 0.265 143 Y C 1.878 177.444 175.900 -0.556 0.000 1.092 143 Y CA 0.105 57.997 58.100 -0.346 0.000 1.277 143 Y CB 0.284 38.656 38.460 -0.146 0.000 1.228 143 Y HN 0.824 nan 8.280 nan 0.000 0.507 144 G N 0.468 108.679 108.800 -0.982 0.000 2.179 144 G HA2 -0.071 3.891 3.960 0.004 0.000 0.257 144 G HA3 -0.071 3.891 3.960 0.004 0.000 0.257 144 G C 1.172 175.963 174.900 -0.182 0.000 1.010 144 G CA 0.582 45.245 45.100 -0.728 0.000 0.736 144 G HN 1.240 nan 8.290 nan 0.000 0.513 145 G N -2.236 106.503 108.800 -0.101 0.000 2.157 145 G HA2 -0.107 3.855 3.960 0.004 0.000 0.239 145 G HA3 -0.107 3.855 3.960 0.004 0.000 0.239 145 G C -0.023 174.886 174.900 0.015 0.000 0.982 145 G CA 0.934 46.021 45.100 -0.021 0.000 0.650 145 G HN 1.297 nan 8.290 nan 0.000 0.527 146 Q N -0.871 118.953 119.800 0.041 0.000 2.356 146 Q HA 0.599 4.941 4.340 0.004 0.000 0.270 146 Q C -0.485 175.562 176.000 0.079 0.000 1.058 146 Q CA -0.571 55.274 55.803 0.071 0.000 0.802 146 Q CB 2.676 31.486 28.738 0.120 0.000 1.303 146 Q HN 0.501 nan 8.270 nan 0.000 0.444 147 c N 2.798 121.430 118.600 0.055 0.000 2.248 147 c HA 0.469 5.042 4.570 0.004 0.000 0.320 147 c C -0.666 173.458 174.090 0.057 0.000 1.065 147 c CA -0.151 56.207 56.329 0.048 0.000 1.558 147 c CB -0.632 41.891 42.510 0.021 0.000 1.787 147 c HN 0.751 nan 8.230 nan 0.000 0.426 148 E N 2.373 122.625 120.200 0.086 0.000 2.175 148 E HA 0.657 5.010 4.350 0.004 0.000 0.278 148 E C 0.294 176.925 176.600 0.052 0.000 0.969 148 E CA -0.421 56.019 56.400 0.067 0.000 0.796 148 E CB 1.994 31.747 29.700 0.088 0.000 1.104 148 E HN 0.900 nan 8.360 nan 0.000 0.395 149 T N -2.280 112.276 114.554 0.004 0.000 2.916 149 T HA 0.712 5.065 4.350 0.004 0.000 0.292 149 T C -0.491 174.253 174.700 0.073 0.000 1.064 149 T CA -0.790 61.292 62.100 -0.030 0.000 1.011 149 T CB 1.580 70.296 68.868 -0.253 0.000 1.152 149 T HN 0.296 nan 8.240 nan 0.000 0.510 150 V N 2.032 122.048 119.914 0.170 0.000 2.483 150 V HA 0.361 4.484 4.120 0.004 0.000 0.297 150 V C -0.989 175.351 176.094 0.410 0.000 1.027 150 V CA -1.157 61.309 62.300 0.277 0.000 0.855 150 V CB 1.211 33.167 31.823 0.222 0.000 0.995 150 V HN 0.955 nan 8.190 nan 0.000 0.424 151 Y N 4.797 125.268 120.300 0.284 0.000 2.465 151 Y HA 0.358 4.911 4.550 0.005 0.000 0.331 151 Y C 0.359 176.198 175.900 -0.101 0.000 1.102 151 Y CA 0.340 58.469 58.100 0.048 0.000 1.358 151 Y CB 0.621 39.161 38.460 0.134 0.000 1.213 151 Y HN 0.746 nan 8.280 nan 0.000 0.525 152 N N 4.409 122.589 118.700 -0.866 0.000 2.511 152 N HA 0.312 5.055 4.740 0.004 0.000 0.249 152 N C -0.273 174.420 175.510 -1.361 0.000 0.971 152 N CA -0.310 52.044 53.050 -1.159 0.000 0.938 152 N CB 1.153 38.639 38.487 -1.668 0.000 1.131 152 N HN 0.876 nan 8.380 nan 0.000 0.505 153 G N 2.154 110.236 108.800 -1.198 0.000 4.222 153 G HA2 0.109 4.071 3.960 0.004 0.000 0.301 153 G HA3 0.109 4.071 3.960 0.004 0.000 0.301 153 G C 0.230 174.872 174.900 -0.430 0.000 1.171 153 G CA -0.293 44.341 45.100 -0.776 0.000 0.937 153 G HN 0.513 nan 8.290 nan 0.000 0.557 154 E N -0.161 119.738 120.200 -0.502 0.000 2.489 154 E HA 0.093 4.446 4.350 0.004 0.000 0.204 154 E C 0.150 176.818 176.600 0.113 0.000 1.006 154 E CA -0.040 56.237 56.400 -0.205 0.000 0.936 154 E CB 0.483 30.078 29.700 -0.175 0.000 1.002 154 E HN 0.611 nan 8.360 nan 0.000 0.488 155 W N 1.637 122.761 121.300 -0.294 0.000 1.894 155 W HA 0.359 5.023 4.660 0.007 0.000 0.342 155 W C 0.192 176.609 176.519 -0.170 0.000 0.861 155 W CA -1.160 56.053 57.345 -0.221 0.000 2.584 155 W CB -0.464 28.845 29.460 -0.251 0.000 1.373 155 W HN -0.205 nan 8.180 nan 0.000 0.599 156 R N 0.865 121.385 120.500 0.033 0.000 2.528 156 R HA 0.299 4.641 4.340 0.004 0.000 0.271 156 R C 0.456 176.819 176.300 0.106 0.000 1.056 156 R CA -0.686 55.435 56.100 0.036 0.000 1.117 156 R CB 1.088 31.385 30.300 -0.005 0.000 1.085 156 R HN -0.226 nan 8.270 nan 0.000 0.530 157 E N 2.274 122.515 120.200 0.068 0.000 2.104 157 E HA 0.014 4.366 4.350 0.004 0.000 0.278 157 E C -0.428 176.181 176.600 0.015 0.000 1.127 157 E CA -0.330 56.087 56.400 0.027 0.000 0.897 157 E CB 0.365 30.060 29.700 -0.009 0.000 1.043 157 E HN 0.214 nan 8.360 nan 0.000 0.410 158 L N 3.031 124.232 121.223 -0.037 0.000 2.456 158 L HA 0.198 4.540 4.340 0.004 0.000 0.272 158 L C 0.544 177.245 176.870 -0.283 0.000 1.189 158 L CA 0.608 55.304 54.840 -0.239 0.000 0.846 158 L CB 0.396 42.299 42.059 -0.260 0.000 1.111 158 L HN 0.544 nan 8.230 nan 0.000 0.475 159 R N 3.738 123.927 120.500 -0.518 0.000 2.732 159 R HA 0.563 4.906 4.340 0.004 0.000 0.278 159 R C -1.716 174.341 176.300 -0.406 0.000 0.976 159 R CA -0.527 55.215 56.100 -0.597 0.000 0.963 159 R CB 1.104 30.677 30.300 -1.211 0.000 1.150 159 R HN 0.660 nan 8.270 nan 0.000 0.478 160 Y N 1.726 121.867 120.300 -0.265 0.000 2.332 160 Y HA 0.388 4.940 4.550 0.004 0.000 0.326 160 Y C -0.946 174.984 175.900 0.049 0.000 0.978 160 Y CA -1.859 56.197 58.100 -0.073 0.000 1.205 160 Y CB 1.999 40.420 38.460 -0.065 0.000 1.131 160 Y HN 0.797 nan 8.280 nan 0.000 0.462 161 D N 3.471 123.798 120.400 -0.121 0.000 2.468 161 D HA 0.076 4.719 4.640 0.004 0.000 0.218 161 D C 0.975 176.890 176.300 -0.641 0.000 1.155 161 D CA 0.417 54.274 54.000 -0.239 0.000 0.924 161 D CB 1.190 41.990 40.800 -0.000 0.000 1.029 161 D HN 0.590 nan 8.370 nan 0.000 0.515 162 S N 2.267 117.489 115.700 -0.796 0.000 2.419 162 S HA -0.149 4.323 4.470 0.004 0.000 0.233 162 S C 1.682 176.112 174.600 -0.284 0.000 1.016 162 S CA 1.585 59.349 58.200 -0.727 0.000 0.974 162 S CB 0.063 63.059 63.200 -0.339 0.000 0.786 162 S HN 0.548 nan 8.310 nan 0.000 0.492 163 T N 0.373 114.806 114.554 -0.202 0.000 2.746 163 T HA -0.073 4.280 4.350 0.004 0.000 0.267 163 T C 1.553 176.203 174.700 -0.084 0.000 1.039 163 T CA 1.597 63.633 62.100 -0.107 0.000 1.142 163 T CB -0.389 68.428 68.868 -0.085 0.000 0.866 163 T HN 0.528 nan 8.240 nan 0.000 0.444 164 C N 1.194 120.433 119.300 -0.101 0.000 2.974 164 C HA 0.288 4.750 4.460 0.004 0.000 0.282 164 C C 0.407 175.375 174.990 -0.038 0.000 1.292 164 C CA -0.750 58.231 59.018 -0.061 0.000 1.710 164 C CB -0.651 27.050 27.740 -0.064 0.000 2.036 164 C HN 0.480 nan 8.230 nan 0.000 0.629 165 E N 1.045 121.208 120.200 -0.062 0.000 2.320 165 E HA -0.233 4.119 4.350 0.004 0.000 0.234 165 E C 0.013 176.694 176.600 0.134 0.000 1.183 165 E CA 0.701 57.141 56.400 0.067 0.000 0.713 165 E CB -1.076 28.680 29.700 0.093 0.000 1.226 165 E HN 0.759 nan 8.360 nan 0.000 0.382 166 R N 0.989 121.544 120.500 0.092 0.000 2.360 166 R HA 0.434 4.777 4.340 0.004 0.000 0.318 166 R C -0.849 175.675 176.300 0.374 0.000 0.950 166 R CA -0.768 55.437 56.100 0.174 0.000 0.837 166 R CB 0.663 31.000 30.300 0.062 0.000 1.165 166 R HN 0.022 nan 8.270 nan 0.000 0.458 167 L N 6.996 128.414 121.223 0.326 0.000 2.295 167 L HA 0.426 4.768 4.340 0.004 0.000 0.281 167 L C -1.572 175.361 176.870 0.105 0.000 1.018 167 L CA -0.504 54.468 54.840 0.220 0.000 0.841 167 L CB 0.664 42.769 42.059 0.077 0.000 1.218 167 L HN 0.641 nan 8.230 nan 0.000 0.424 168 Y N 2.403 122.633 120.300 -0.117 0.000 2.705 168 Y HA 0.638 5.191 4.550 0.005 0.000 0.332 168 Y C -1.569 174.173 175.900 -0.264 0.000 1.157 168 Y CA -1.769 56.236 58.100 -0.158 0.000 1.091 168 Y CB 0.784 39.227 38.460 -0.029 0.000 1.301 168 Y HN 0.334 nan 8.280 nan 0.000 0.488 169 Y N 0.734 121.145 120.300 0.185 0.000 2.361 169 Y HA 0.586 5.138 4.550 0.004 0.000 0.332 169 Y C 0.839 176.784 175.900 0.075 0.000 1.101 169 Y CA -0.855 57.280 58.100 0.059 0.000 1.137 169 Y CB 1.911 40.415 38.460 0.074 0.000 1.207 169 Y HN 0.967 nan 8.280 nan 0.000 0.463 170 G N 1.595 110.541 108.800 0.243 0.000 2.403 170 G HA2 -0.010 3.953 3.960 0.004 0.000 0.259 170 G HA3 -0.010 3.953 3.960 0.004 0.000 0.259 170 G C -0.087 174.891 174.900 0.130 0.000 1.244 170 G CA -0.408 44.777 45.100 0.141 0.000 0.849 170 G HN 0.701 nan 8.290 nan 0.000 0.532 171 D N 1.226 121.686 120.400 0.101 0.000 2.841 171 D HA -0.007 4.636 4.640 0.004 0.000 0.244 171 D C 0.513 176.826 176.300 0.023 0.000 1.228 171 D CA -0.063 53.977 54.000 0.068 0.000 0.872 171 D CB 0.095 40.940 40.800 0.075 0.000 1.082 171 D HN 0.533 nan 8.370 nan 0.000 0.457 172 D N -0.139 120.258 120.400 -0.004 0.000 2.738 172 D HA -0.006 4.636 4.640 0.004 0.000 0.246 172 D C -0.291 175.932 176.300 -0.128 0.000 1.270 172 D CA -0.441 53.532 54.000 -0.045 0.000 0.833 172 D CB -0.342 40.444 40.800 -0.024 0.000 1.040 172 D HN 0.193 nan 8.370 nan 0.000 0.487 173 E N 0.663 120.758 120.200 -0.174 0.000 2.290 173 E HA 0.239 4.591 4.350 0.004 0.000 0.277 173 E C -0.143 176.141 176.600 -0.526 0.000 1.035 173 E CA -0.439 55.730 56.400 -0.385 0.000 0.873 173 E CB 1.522 31.042 29.700 -0.301 0.000 1.029 173 E HN 0.008 nan 8.360 nan 0.000 0.419 174 K N 2.829 122.822 120.400 -0.678 0.000 2.166 174 K HA 0.349 4.672 4.320 0.004 0.000 0.245 174 K C -1.168 174.879 176.600 -0.923 0.000 0.967 174 K CA -0.898 55.003 56.287 -0.645 0.000 0.863 174 K CB 0.785 32.989 32.500 -0.494 0.000 1.107 174 K HN 0.574 nan 8.250 nan 0.000 0.436 175 Y N 1.203 121.247 120.300 -0.427 0.000 2.409 175 Y HA 0.411 4.964 4.550 0.005 0.000 0.339 175 Y C -0.579 174.865 175.900 -0.759 0.000 1.033 175 Y CA -0.787 56.993 58.100 -0.532 0.000 1.094 175 Y CB 1.257 39.204 38.460 -0.855 0.000 1.210 175 Y HN 0.352 nan 8.280 nan 0.000 0.456 176 F N 1.200 121.038 119.950 -0.187 0.000 2.546 176 F HA 0.547 5.076 4.527 0.003 0.000 0.320 176 F C -0.018 175.706 175.800 -0.128 0.000 1.076 176 F CA -1.158 56.777 58.000 -0.108 0.000 0.928 176 F CB 1.831 40.805 39.000 -0.042 0.000 1.189 176 F HN 0.293 nan 8.300 nan 0.000 0.465 177 R N 2.441 123.008 120.500 0.112 0.000 2.297 177 R HA 0.336 4.679 4.340 0.004 0.000 0.308 177 R C -0.718 175.633 176.300 0.085 0.000 1.029 177 R CA -0.688 55.473 56.100 0.101 0.000 0.929 177 R CB 0.851 31.216 30.300 0.108 0.000 1.046 177 R HN 0.685 nan 8.270 nan 0.000 0.461 178 K N 6.494 126.940 120.400 0.077 0.000 2.253 178 K HA 0.340 4.663 4.320 0.004 0.000 0.277 178 K C -2.361 174.338 176.600 0.166 0.000 1.053 178 K CA -2.020 54.270 56.287 0.005 0.000 0.892 178 K CB 1.220 33.730 32.500 0.017 0.000 1.102 178 K HN 0.330 nan 8.250 nan 0.000 0.469 179 P HA -0.039 nan 4.420 nan 0.000 0.272 179 P C -0.146 177.294 177.300 0.233 0.000 1.230 179 P CA -0.263 62.853 63.100 0.026 0.000 0.788 179 P CB 0.318 31.942 31.700 -0.126 0.000 0.949 180 Y N 1.909 122.229 120.300 0.033 0.000 2.181 180 Y HA -0.312 4.240 4.550 0.004 0.000 0.284 180 Y C 1.568 177.563 175.900 0.158 0.000 1.179 180 Y CA 1.836 60.009 58.100 0.122 0.000 1.179 180 Y CB -0.419 38.120 38.460 0.132 0.000 0.973 180 Y HN 0.269 nan 8.280 nan 0.000 0.519 181 N N -0.013 118.843 118.700 0.260 0.000 2.571 181 N HA -0.058 4.685 4.740 0.004 0.000 0.189 181 N C -1.004 174.297 175.510 -0.349 0.000 1.154 181 N CA 0.598 53.641 53.050 -0.011 0.000 0.907 181 N CB -0.332 38.180 38.487 0.042 0.000 0.977 181 N HN 0.208 nan 8.380 nan 0.000 0.449 182 F N 0.547 120.456 119.950 -0.069 0.000 2.361 182 F HA 0.164 4.694 4.527 0.004 0.000 0.364 182 F C 1.273 177.061 175.800 -0.020 0.000 1.120 182 F CA -0.853 57.127 58.000 -0.033 0.000 1.102 182 F CB 1.207 40.195 39.000 -0.020 0.000 1.183 182 F HN -0.168 nan 8.300 nan 0.000 0.476 183 L N 3.939 125.202 121.223 0.068 0.000 2.005 183 L HA -0.014 4.329 4.340 0.004 0.000 0.207 183 L C 0.555 177.493 176.870 0.114 0.000 1.072 183 L CA 1.849 56.718 54.840 0.049 0.000 0.744 183 L CB -0.360 41.706 42.059 0.012 0.000 0.895 183 L HN 0.449 nan 8.230 nan 0.000 0.433 184 K N -1.936 118.570 120.400 0.176 0.000 2.482 184 K HA 0.352 4.674 4.320 0.004 0.000 0.257 184 K C -1.817 174.982 176.600 0.331 0.000 0.969 184 K CA -0.703 55.707 56.287 0.204 0.000 0.842 184 K CB 1.873 34.448 32.500 0.124 0.000 1.359 184 K HN -0.021 nan 8.250 nan 0.000 0.441 185 Y N 0.960 121.317 120.300 0.095 0.000 2.399 185 Y HA 0.254 4.806 4.550 0.004 0.000 0.327 185 Y C -1.664 174.210 175.900 -0.042 0.000 1.111 185 Y CA -0.633 57.476 58.100 0.015 0.000 1.047 185 Y CB 1.736 40.107 38.460 -0.148 0.000 1.259 185 Y HN 0.811 nan 8.280 nan 0.000 0.434 186 H N 6.925 125.816 119.070 -0.298 0.000 2.658 186 H HA 0.356 4.915 4.556 0.005 0.000 0.337 186 H C -1.538 173.550 175.328 -0.400 0.000 1.009 186 H CA -0.690 55.237 56.048 -0.201 0.000 1.231 186 H CB 0.887 30.605 29.762 -0.074 0.000 1.508 186 H HN 0.618 nan 8.280 nan 0.000 0.517 187 F N 3.437 123.009 119.950 -0.629 0.000 2.456 187 F HA 0.061 4.590 4.527 0.004 0.000 0.358 187 F C 0.905 176.262 175.800 -0.738 0.000 1.095 187 F CA -0.109 57.529 58.000 -0.605 0.000 1.216 187 F CB 0.740 39.369 39.000 -0.619 0.000 1.125 187 F HN 0.583 nan 8.300 nan 0.000 0.549 188 E N 2.358 122.398 120.200 -0.268 0.000 2.214 188 E HA 0.685 5.037 4.350 0.004 0.000 0.274 188 E C -0.874 175.718 176.600 -0.014 0.000 0.977 188 E CA -1.277 55.004 56.400 -0.198 0.000 0.827 188 E CB 1.536 31.091 29.700 -0.242 0.000 1.130 188 E HN 0.681 nan 8.360 nan 0.000 0.394 189 A N 4.588 127.417 122.820 0.014 0.000 2.573 189 A HA 0.089 4.411 4.320 0.004 0.000 0.250 189 A C 0.300 177.913 177.584 0.049 0.000 1.049 189 A CA -0.079 51.988 52.037 0.051 0.000 0.767 189 A CB -0.535 18.499 19.000 0.055 0.000 0.965 189 A HN 0.637 nan 8.150 nan 0.000 0.514 190 L N 1.841 123.094 121.223 0.049 0.000 2.499 190 L HA 0.385 4.728 4.340 0.004 0.000 0.273 190 L C 0.690 177.556 176.870 -0.007 0.000 1.195 190 L CA 0.314 55.146 54.840 -0.013 0.000 0.882 190 L CB 0.270 42.273 42.059 -0.094 0.000 1.133 190 L HN 0.834 nan 8.230 nan 0.000 0.483 191 A N 2.336 125.156 122.820 0.000 0.000 2.574 191 A HA 0.395 4.717 4.320 0.004 0.000 0.297 191 A C -1.268 176.343 177.584 0.046 0.000 1.062 191 A CA -0.708 51.341 52.037 0.021 0.000 0.686 191 A CB 1.571 20.594 19.000 0.038 0.000 1.285 191 A HN 0.633 nan 8.150 nan 0.000 0.403 192 D N 1.730 122.169 120.400 0.064 0.000 2.383 192 D HA 0.257 4.900 4.640 0.004 0.000 0.252 192 D C 1.286 177.638 176.300 0.087 0.000 1.166 192 D CA 0.924 54.997 54.000 0.122 0.000 0.879 192 D CB 1.091 41.974 40.800 0.137 0.000 1.164 192 D HN 0.575 nan 8.370 nan 0.000 0.462 193 T N 0.664 115.276 114.554 0.098 0.000 3.105 193 T HA 0.440 4.792 4.350 0.004 0.000 0.253 193 T C 0.861 175.597 174.700 0.060 0.000 1.047 193 T CA 0.124 62.271 62.100 0.078 0.000 0.944 193 T CB -0.288 68.636 68.868 0.094 0.000 1.016 193 T HN 0.707 nan 8.240 nan 0.000 0.544 194 G N 1.377 110.199 108.800 0.036 0.000 3.039 194 G HA2 -0.041 3.921 3.960 0.004 0.000 0.686 194 G HA3 -0.041 3.921 3.960 0.004 0.000 0.686 194 G C -0.752 174.139 174.900 -0.015 0.000 1.066 194 G CA -0.870 44.234 45.100 0.007 0.000 0.774 194 G HN 0.567 nan 8.290 nan 0.000 0.591 195 I N 1.972 122.497 120.570 -0.074 0.000 2.321 195 I HA 0.374 4.547 4.170 0.004 0.000 0.291 195 I C 0.701 176.811 176.117 -0.011 0.000 0.998 195 I CA -0.636 60.604 61.300 -0.099 0.000 1.227 195 I CB 1.681 39.530 38.000 -0.253 0.000 1.368 195 I HN 0.460 nan 8.210 nan 0.000 0.466 196 S N 4.038 119.778 115.700 0.066 0.000 2.554 196 S HA 0.465 4.938 4.470 0.004 0.000 0.278 196 S C -0.148 174.487 174.600 0.059 0.000 1.242 196 S CA -0.650 57.604 58.200 0.089 0.000 1.051 196 S CB 1.474 64.762 63.200 0.147 0.000 0.986 196 S HN 0.597 nan 8.310 nan 0.000 0.502 197 S N 2.119 117.834 115.700 0.026 0.000 2.519 197 S HA 0.458 4.931 4.470 0.004 0.000 0.309 197 S C -0.639 173.801 174.600 -0.267 0.000 1.100 197 S CA -0.878 57.258 58.200 -0.108 0.000 1.059 197 S CB 1.249 64.451 63.200 0.004 0.000 1.008 197 S HN 0.706 nan 8.310 nan 0.000 0.478 198 E N 1.232 121.132 120.200 -0.500 0.000 2.312 198 E HA 0.621 4.973 4.350 0.004 0.000 0.267 198 E C -1.537 174.504 176.600 -0.932 0.000 0.894 198 E CA -0.689 55.400 56.400 -0.518 0.000 0.773 198 E CB 1.718 31.288 29.700 -0.217 0.000 1.241 198 E HN 0.439 nan 8.360 nan 0.000 0.432 199 F N 1.038 120.782 119.950 -0.344 0.000 2.556 199 F HA 0.465 4.994 4.527 0.004 0.000 0.314 199 F C -0.993 174.536 175.800 -0.451 0.000 1.106 199 F CA -0.771 57.110 58.000 -0.199 0.000 0.911 199 F CB 1.137 40.086 39.000 -0.086 0.000 1.190 199 F HN 0.328 nan 8.300 nan 0.000 0.448 200 Y N 0.718 121.181 120.300 0.271 0.000 2.442 200 Y HA 0.317 4.869 4.550 0.004 0.000 0.344 200 Y C 0.294 176.364 175.900 0.284 0.000 0.976 200 Y CA -1.182 57.058 58.100 0.233 0.000 1.040 200 Y CB 1.516 40.084 38.460 0.180 0.000 1.228 200 Y HN 0.535 nan 8.280 nan 0.000 0.451 201 D N 0.994 121.597 120.400 0.339 0.000 2.224 201 D HA -0.063 4.579 4.640 0.004 0.000 0.205 201 D C -0.149 176.354 176.300 0.339 0.000 0.965 201 D CA 1.365 55.523 54.000 0.263 0.000 0.852 201 D CB 0.140 41.040 40.800 0.166 0.000 0.947 201 D HN 0.669 nan 8.370 nan 0.000 0.494 202 N N -2.205 116.726 118.700 0.384 0.000 2.610 202 N HA 0.471 5.214 4.740 0.004 0.000 0.264 202 N C 0.208 175.798 175.510 0.134 0.000 1.348 202 N CA -0.460 52.813 53.050 0.371 0.000 0.819 202 N CB 1.095 39.708 38.487 0.210 0.000 1.521 202 N HN -0.181 nan 8.380 nan 0.000 0.497 203 A N 0.760 123.549 122.820 -0.052 0.000 1.883 203 A HA -0.234 4.089 4.320 0.004 0.000 0.217 203 A C 1.494 178.868 177.584 -0.349 0.000 1.186 203 A CA 1.917 53.596 52.037 -0.597 0.000 0.624 203 A CB -1.146 17.654 19.000 -0.333 0.000 0.822 203 A HN 0.756 nan 8.150 nan 0.000 0.444 204 N N 0.782 119.395 118.700 -0.145 0.000 2.104 204 N HA -0.128 4.615 4.740 0.004 0.000 0.190 204 N C 1.079 176.532 175.510 -0.095 0.000 1.024 204 N CA 1.637 54.625 53.050 -0.104 0.000 0.853 204 N CB -0.562 37.904 38.487 -0.035 0.000 1.008 204 N HN 0.469 nan 8.380 nan 0.000 0.424 205 D N 0.119 120.500 120.400 -0.032 0.000 2.178 205 D HA -0.078 4.564 4.640 0.004 0.000 0.202 205 D C 1.948 178.184 176.300 -0.106 0.000 0.974 205 D CA 0.256 54.289 54.000 0.055 0.000 0.841 205 D CB -0.262 40.671 40.800 0.222 0.000 0.953 205 D HN 0.125 nan 8.370 nan 0.000 0.478 206 L N 0.618 121.548 121.223 -0.489 0.000 1.988 206 L HA -0.069 4.274 4.340 0.004 0.000 0.207 206 L C 2.124 178.706 176.870 -0.480 0.000 1.071 206 L CA 1.426 55.651 54.840 -1.025 0.000 0.744 206 L CB -0.921 40.554 42.059 -0.973 0.000 0.893 206 L HN -0.008 nan 8.230 nan 0.000 0.433 207 L N -0.721 120.302 121.223 -0.332 0.000 2.051 207 L HA -0.301 4.042 4.340 0.004 0.000 0.214 207 L C 2.760 179.556 176.870 -0.123 0.000 1.076 207 L CA 1.752 56.478 54.840 -0.191 0.000 0.758 207 L CB -0.977 40.971 42.059 -0.184 0.000 0.890 207 L HN 0.456 nan 8.230 nan 0.000 0.433 208 S N -0.017 115.615 115.700 -0.113 0.000 2.348 208 S HA -0.258 4.215 4.470 0.004 0.000 0.221 208 S C 2.065 176.643 174.600 -0.038 0.000 1.033 208 S CA 1.946 60.114 58.200 -0.054 0.000 1.010 208 S CB -0.109 63.079 63.200 -0.020 0.000 0.891 208 S HN 0.298 nan 8.310 nan 0.000 0.442 209 K N 0.918 121.292 120.400 -0.043 0.000 2.147 209 K HA 0.051 4.374 4.320 0.004 0.000 0.205 209 K C 1.768 178.338 176.600 -0.051 0.000 1.049 209 K CA 1.450 57.734 56.287 -0.005 0.000 0.936 209 K CB -0.808 31.753 32.500 0.102 0.000 0.722 209 K HN 0.284 nan 8.250 nan 0.000 0.446 210 V N 1.094 120.959 119.914 -0.082 0.000 2.237 210 V HA -0.256 3.867 4.120 0.004 0.000 0.245 210 V C 2.048 178.125 176.094 -0.029 0.000 1.046 210 V CA 2.253 64.522 62.300 -0.053 0.000 1.007 210 V CB -0.366 31.465 31.823 0.012 0.000 0.638 210 V HN 0.363 nan 8.190 nan 0.000 0.445 211 K N 0.127 120.514 120.400 -0.022 0.000 2.148 211 K HA -0.207 4.116 4.320 0.004 0.000 0.204 211 K C 2.130 178.721 176.600 -0.015 0.000 1.050 211 K CA 1.351 57.629 56.287 -0.014 0.000 0.942 211 K CB -0.230 32.259 32.500 -0.018 0.000 0.724 211 K HN 0.242 nan 8.250 nan 0.000 0.446 212 K N 1.740 122.129 120.400 -0.018 0.000 2.103 212 K HA -0.175 4.148 4.320 0.004 0.000 0.207 212 K C 1.095 177.684 176.600 -0.019 0.000 1.048 212 K CA 1.812 58.092 56.287 -0.012 0.000 0.930 212 K CB -0.164 32.332 32.500 -0.007 0.000 0.716 212 K HN 0.003 nan 8.250 nan 0.000 0.444 213 D N 0.024 120.403 120.400 -0.036 0.000 2.317 213 D HA -0.030 4.612 4.640 0.004 0.000 0.211 213 D C 1.122 177.404 176.300 -0.030 0.000 0.966 213 D CA 0.758 54.724 54.000 -0.056 0.000 0.876 213 D CB 0.118 40.850 40.800 -0.114 0.000 0.927 213 D HN 0.271 nan 8.370 nan 0.000 0.519 214 K N -0.348 120.044 120.400 -0.013 0.000 2.486 214 K HA 0.098 4.421 4.320 0.004 0.000 0.194 214 K C 1.599 178.211 176.600 0.019 0.000 1.033 214 K CA 0.369 56.659 56.287 0.006 0.000 1.004 214 K CB 0.388 32.890 32.500 0.004 0.000 0.798 214 K HN -0.083 nan 8.250 nan 0.000 0.495 215 S N 0.037 115.749 115.700 0.020 0.000 2.483 215 S HA -0.038 4.434 4.470 0.004 0.000 0.221 215 S C 1.821 176.452 174.600 0.052 0.000 1.030 215 S CA 0.814 59.042 58.200 0.046 0.000 0.925 215 S CB 0.174 63.391 63.200 0.028 0.000 0.795 215 S HN 0.580 nan 8.310 nan 0.000 0.511 216 D N 1.160 121.571 120.400 0.018 0.000 2.264 216 D HA 0.005 4.648 4.640 0.004 0.000 0.208 216 D C 1.799 178.103 176.300 0.007 0.000 0.966 216 D CA 1.238 55.238 54.000 0.001 0.000 0.864 216 D CB -0.575 40.210 40.800 -0.025 0.000 0.933 216 D HN 0.401 nan 8.370 nan 0.000 0.499 217 S N -1.887 113.832 115.700 0.031 0.000 2.481 217 S HA 0.171 4.644 4.470 0.004 0.000 0.231 217 S C 0.108 174.753 174.600 0.075 0.000 0.996 217 S CA 0.168 58.387 58.200 0.032 0.000 0.942 217 S CB -0.373 62.847 63.200 0.033 0.000 0.768 217 S HN 0.461 nan 8.310 nan 0.000 0.520 218 F N 0.341 120.234 119.950 -0.095 0.000 2.539 218 F HA 0.686 5.215 4.527 0.004 0.000 0.318 218 F C 0.115 175.859 175.800 -0.093 0.000 1.135 218 F CA -0.597 57.336 58.000 -0.111 0.000 0.915 218 F CB 1.299 40.252 39.000 -0.078 0.000 1.176 218 F HN -0.013 nan 8.300 nan 0.000 0.440 219 G N 3.033 111.344 108.800 -0.814 0.000 2.816 219 G HA2 0.717 4.679 3.960 0.004 0.000 0.288 219 G HA3 0.717 4.679 3.960 0.004 0.000 0.288 219 G C -2.168 172.181 174.900 -0.918 0.000 1.334 219 G CA -1.010 43.676 45.100 -0.691 0.000 0.978 219 G HN 0.642 nan 8.290 nan 0.000 0.493 220 V N 0.070 119.693 119.914 -0.484 0.000 2.817 220 V HA 0.666 4.788 4.120 0.004 0.000 0.303 220 V C 0.015 176.010 176.094 -0.165 0.000 1.151 220 V CA -0.470 61.643 62.300 -0.312 0.000 0.929 220 V CB 1.526 33.244 31.823 -0.176 0.000 1.030 220 V HN 1.281 nan 8.190 nan 0.000 0.427 221 T N 1.933 116.416 114.554 -0.118 0.000 2.910 221 T HA 0.837 5.190 4.350 0.004 0.000 0.287 221 T C -0.882 173.803 174.700 -0.025 0.000 1.050 221 T CA -0.837 61.224 62.100 -0.065 0.000 1.011 221 T CB 2.207 71.037 68.868 -0.064 0.000 1.195 221 T HN 0.396 nan 8.240 nan 0.000 0.540 222 I N 1.227 121.792 120.570 -0.007 0.000 2.466 222 I HA 0.434 4.606 4.170 0.004 0.000 0.289 222 I C 1.176 177.303 176.117 0.017 0.000 1.026 222 I CA -0.660 60.651 61.300 0.018 0.000 1.078 222 I CB 1.418 39.435 38.000 0.028 0.000 1.249 222 I HN 1.075 nan 8.210 nan 0.000 0.429 223 G N 4.960 113.778 108.800 0.029 0.000 2.699 223 G HA2 0.441 4.404 3.960 0.004 0.000 0.246 223 G HA3 0.441 4.404 3.960 0.004 0.000 0.246 223 G C 0.128 175.046 174.900 0.030 0.000 1.219 223 G CA 0.063 45.181 45.100 0.029 0.000 0.866 223 G HN 0.584 nan 8.290 nan 0.000 0.572 229 S N 2.593 118.351 115.700 0.096 0.000 2.505 229 S HA 0.600 5.073 4.470 0.004 0.000 0.276 229 S C -1.854 172.801 174.600 0.093 0.000 1.274 229 S CA -0.971 57.295 58.200 0.111 0.000 1.053 229 S CB 0.720 63.995 63.200 0.125 0.000 0.919 229 S HN 0.299 nan 8.310 nan 0.000 0.490 230 P HA 0.147 nan 4.420 nan 0.000 0.266 230 P C -1.118 176.236 177.300 0.089 0.000 1.195 230 P CA -0.233 62.931 63.100 0.107 0.000 0.768 230 P CB 0.344 32.144 31.700 0.166 0.000 0.838 231 L N 4.399 125.645 121.223 0.038 0.000 2.342 231 L HA 0.397 4.740 4.340 0.004 0.000 0.276 231 L C -1.263 175.577 176.870 -0.049 0.000 0.997 231 L CA -0.472 54.370 54.840 0.003 0.000 0.838 231 L CB 0.933 42.973 42.059 -0.032 0.000 1.224 231 L HN 0.112 nan 8.230 nan 0.000 0.416 232 L N 5.273 126.480 121.223 -0.025 0.000 2.343 232 L HA 0.667 5.009 4.340 0.004 0.000 0.275 232 L C -0.542 176.200 176.870 -0.213 0.000 1.056 232 L CA -0.383 54.390 54.840 -0.111 0.000 0.804 232 L CB 1.967 44.081 42.059 0.093 0.000 1.203 232 L HN 0.286 nan 8.230 nan 0.000 0.440 233 V N 1.706 121.375 119.914 -0.407 0.000 2.419 233 V HA 0.639 4.762 4.120 0.004 0.000 0.287 233 V C 0.301 176.128 176.094 -0.445 0.000 1.017 233 V CA -0.712 61.346 62.300 -0.403 0.000 0.844 233 V CB 1.327 32.940 31.823 -0.349 0.000 1.011 233 V HN 0.821 nan 8.190 nan 0.000 0.429 234 G N 3.168 111.597 108.800 -0.618 0.000 2.348 234 G HA2 0.617 4.580 3.960 0.004 0.000 0.312 234 G HA3 0.617 4.580 3.960 0.004 0.000 0.312 234 G C -1.022 173.624 174.900 -0.423 0.000 1.126 234 G CA -0.458 44.276 45.100 -0.610 0.000 0.865 234 G HN 0.525 nan 8.290 nan 0.000 0.474 235 V N 1.563 121.350 119.914 -0.211 0.000 2.483 235 V HA 0.688 4.811 4.120 0.004 0.000 0.297 235 V C 0.831 176.915 176.094 -0.017 0.000 1.027 235 V CA 0.438 62.680 62.300 -0.097 0.000 0.855 235 V CB 1.189 32.967 31.823 -0.075 0.000 0.995 235 V HN 1.701 nan 8.190 nan 0.000 0.424 236 G N 4.091 112.927 108.800 0.060 0.000 2.225 236 G HA2 -0.162 3.801 3.960 0.004 0.000 0.264 236 G HA3 -0.162 3.801 3.960 0.004 0.000 0.264 236 G C -0.163 174.814 174.900 0.129 0.000 1.060 236 G CA 0.148 45.330 45.100 0.136 0.000 0.833 236 G HN 0.771 nan 8.290 nan 0.000 0.498 237 V N 0.859 120.851 119.914 0.131 0.000 2.498 237 V HA 0.523 4.646 4.120 0.004 0.000 0.279 237 V C 1.546 177.781 176.094 0.236 0.000 1.048 237 V CA 0.596 62.961 62.300 0.108 0.000 0.967 237 V CB 1.558 33.380 31.823 -0.001 0.000 0.988 237 V HN 0.888 nan 8.190 nan 0.000 0.473 238 S N 2.465 118.274 115.700 0.182 0.000 2.503 238 S HA 0.002 4.475 4.470 0.004 0.000 0.215 238 S C 0.942 175.752 174.600 0.350 0.000 1.003 238 S CA 0.469 58.821 58.200 0.252 0.000 0.910 238 S CB -0.242 63.050 63.200 0.153 0.000 0.790 238 S HN 0.901 nan 8.310 nan 0.000 0.514 239 H N 1.246 120.479 119.070 0.272 0.000 3.080 239 H HA -0.129 4.429 4.556 0.004 0.000 0.254 239 H C -0.245 175.198 175.328 0.192 0.000 1.179 239 H CA 0.976 57.203 56.048 0.298 0.000 1.144 239 H CB -2.305 27.594 29.762 0.228 0.000 1.261 239 H HN 0.735 nan 8.280 nan 0.000 0.333 240 S N -0.772 115.058 115.700 0.217 0.000 2.564 240 S HA 0.408 4.881 4.470 0.004 0.000 0.274 240 S C 0.758 175.423 174.600 0.108 0.000 1.124 240 S CA -1.055 57.230 58.200 0.143 0.000 0.869 240 S CB 2.547 65.825 63.200 0.131 0.000 1.105 240 S HN 0.189 nan 8.310 nan 0.000 0.472 241 Q N 0.285 120.132 119.800 0.079 0.000 2.472 241 Q HA 0.009 4.351 4.340 0.004 0.000 0.208 241 Q C -0.664 175.388 176.000 0.087 0.000 0.958 241 Q CA 0.474 56.315 55.803 0.064 0.000 0.932 241 Q CB -0.397 28.365 28.738 0.039 0.000 1.007 241 Q HN 0.771 nan 8.270 nan 0.000 0.508 242 D N -0.394 120.074 120.400 0.114 0.000 2.870 242 D HA -0.153 4.490 4.640 0.004 0.000 0.228 242 D C 0.846 177.236 176.300 0.150 0.000 1.147 242 D CA 1.453 55.560 54.000 0.178 0.000 0.757 242 D CB -1.640 39.312 40.800 0.253 0.000 1.091 242 D HN 0.474 nan 8.370 nan 0.000 0.429 243 T N -3.955 110.652 114.554 0.090 0.000 2.857 243 T HA -0.137 4.215 4.350 0.004 0.000 0.266 243 T C 1.930 176.654 174.700 0.039 0.000 1.048 243 T CA 1.505 63.632 62.100 0.045 0.000 1.139 243 T CB -0.070 68.818 68.868 0.033 0.000 0.874 243 T HN 0.259 nan 8.240 nan 0.000 0.455 244 S N 1.389 117.133 115.700 0.073 0.000 2.359 244 S HA -0.188 4.285 4.470 0.004 0.000 0.222 244 S C 1.789 176.449 174.600 0.101 0.000 1.038 244 S CA 1.493 59.741 58.200 0.081 0.000 1.051 244 S CB -0.894 62.368 63.200 0.103 0.000 0.944 244 S HN 0.487 nan 8.310 nan 0.000 0.433 245 F N 2.277 122.234 119.950 0.011 0.000 2.095 245 F HA 0.025 4.554 4.527 0.003 0.000 0.298 245 F C 1.970 177.768 175.800 -0.004 0.000 1.104 245 F CA 1.610 59.613 58.000 0.006 0.000 1.232 245 F CB -0.697 38.301 39.000 -0.004 0.000 0.987 245 F HN 0.238 nan 8.300 nan 0.000 0.475 246 L N 0.260 121.283 121.223 -0.333 0.000 2.042 246 L HA -0.259 4.084 4.340 0.004 0.000 0.210 246 L C 2.147 178.853 176.870 -0.274 0.000 1.076 246 L CA 1.521 56.113 54.840 -0.413 0.000 0.749 246 L CB -0.880 41.063 42.059 -0.194 0.000 0.893 246 L HN 0.225 nan 8.230 nan 0.000 0.432 247 N N -0.184 118.426 118.700 -0.149 0.000 2.300 247 N HA -0.167 4.575 4.740 0.004 0.000 0.179 247 N C 1.726 177.178 175.510 -0.097 0.000 1.016 247 N CA 0.874 53.862 53.050 -0.104 0.000 0.876 247 N CB 0.009 38.462 38.487 -0.056 0.000 0.979 247 N HN 0.354 nan 8.380 nan 0.000 0.432 248 E N 1.056 121.214 120.200 -0.069 0.000 2.051 248 E HA -0.047 4.306 4.350 0.004 0.000 0.192 248 E C 1.942 178.558 176.600 0.028 0.000 0.991 248 E CA 0.786 57.191 56.400 0.007 0.000 0.799 248 E CB -0.291 29.464 29.700 0.093 0.000 0.748 248 E HN 0.238 nan 8.360 nan 0.000 0.449 249 L N 0.728 121.887 121.223 -0.107 0.000 2.156 249 L HA -0.089 4.253 4.340 0.004 0.000 0.208 249 L C 2.299 179.137 176.870 -0.053 0.000 1.095 249 L CA 0.955 55.750 54.840 -0.075 0.000 0.770 249 L CB -0.292 41.500 42.059 -0.444 0.000 0.914 249 L HN 0.333 nan 8.230 nan 0.000 0.439 250 N N 0.205 118.823 118.700 -0.137 0.000 2.459 250 N HA -0.163 4.580 4.740 0.004 0.000 0.181 250 N C 1.434 176.870 175.510 -0.123 0.000 1.046 250 N CA 0.608 53.591 53.050 -0.111 0.000 0.904 250 N CB 0.207 38.624 38.487 -0.116 0.000 0.964 250 N HN 0.396 nan 8.380 nan 0.000 0.444 251 K N -0.244 120.015 120.400 -0.235 0.000 2.211 251 K HA -0.163 4.159 4.320 0.004 0.000 0.204 251 K C 0.399 176.689 176.600 -0.518 0.000 1.047 251 K CA 1.111 57.121 56.287 -0.462 0.000 0.935 251 K CB -0.071 31.927 32.500 -0.837 0.000 0.728 251 K HN 0.382 nan 8.250 nan 0.000 0.452 252 Y N -0.298 119.994 120.300 -0.013 0.000 2.660 252 Y HA 0.142 4.693 4.550 0.003 0.000 0.254 252 Y C 0.183 176.299 175.900 0.359 0.000 1.176 252 Y CA -1.048 57.053 58.100 0.002 0.000 1.195 252 Y CB -0.089 38.204 38.460 -0.278 0.000 1.190 252 Y HN -0.044 nan 8.280 nan 0.000 0.535 253 N N 2.628 121.501 118.700 0.290 0.000 2.671 253 N HA 0.072 4.815 4.740 0.004 0.000 0.274 253 N C -0.872 174.793 175.510 0.257 0.000 1.188 253 N CA 0.322 53.522 53.050 0.250 0.000 1.065 253 N CB -0.050 38.489 38.487 0.087 0.000 1.415 253 N HN 0.301 nan 8.380 nan 0.000 0.511 254 E N 0.419 120.844 120.200 0.375 0.000 2.390 254 E HA 0.216 4.569 4.350 0.004 0.000 0.277 254 E C 0.400 177.099 176.600 0.165 0.000 0.939 254 E CA -0.689 55.844 56.400 0.223 0.000 0.769 254 E CB 1.062 30.879 29.700 0.195 0.000 1.251 254 E HN 0.301 nan 8.360 nan 0.000 0.450 255 K N 1.633 122.069 120.400 0.060 0.000 2.211 255 K HA -0.207 4.115 4.320 0.004 0.000 0.204 255 K C 1.767 178.325 176.600 -0.070 0.000 1.047 255 K CA 2.224 58.526 56.287 0.024 0.000 0.935 255 K CB -0.521 31.979 32.500 0.001 0.000 0.728 255 K HN 0.448 nan 8.250 nan 0.000 0.452 256 K N -1.246 119.020 120.400 -0.224 0.000 2.360 256 K HA -0.036 4.287 4.320 0.004 0.000 0.201 256 K C -0.587 175.646 176.600 -0.612 0.000 1.046 256 K CA 0.633 56.629 56.287 -0.486 0.000 0.945 256 K CB -0.214 31.842 32.500 -0.740 0.000 0.750 256 K HN 0.355 nan 8.250 nan 0.000 0.464 257 F N 1.005 120.940 119.950 -0.026 0.000 2.522 257 F HA 0.420 4.950 4.527 0.005 0.000 0.324 257 F C 0.195 175.827 175.800 -0.279 0.000 1.077 257 F CA -1.502 56.380 58.000 -0.197 0.000 0.944 257 F CB 1.352 40.206 39.000 -0.243 0.000 1.175 257 F HN -0.109 nan 8.300 nan 0.000 0.468 258 I N -1.110 119.309 120.570 -0.252 0.000 3.108 258 I HA 0.792 4.965 4.170 0.004 0.000 0.312 258 I C -1.726 174.025 176.117 -0.611 0.000 1.095 258 I CA -1.017 60.141 61.300 -0.237 0.000 1.000 258 I CB 2.685 40.693 38.000 0.012 0.000 1.229 258 I HN 0.350 nan 8.210 nan 0.000 0.454 259 F N 0.358 120.415 119.950 0.179 0.000 2.578 259 F HA 0.713 5.242 4.527 0.004 0.000 0.311 259 F C 0.155 176.078 175.800 0.205 0.000 1.094 259 F CA -0.524 57.569 58.000 0.155 0.000 0.923 259 F CB 2.440 41.528 39.000 0.147 0.000 1.230 259 F HN 0.714 nan 8.300 nan 0.000 0.450 260 T N -0.277 114.436 114.554 0.265 0.000 2.916 260 T HA 0.778 5.131 4.350 0.004 0.000 0.292 260 T C -1.162 173.597 174.700 0.099 0.000 1.064 260 T CA -0.998 61.161 62.100 0.099 0.000 1.011 260 T CB 2.567 71.437 68.868 0.005 0.000 1.152 260 T HN 0.835 nan 8.240 nan 0.000 0.510 261 R N 1.533 122.029 120.500 -0.007 0.000 2.508 261 R HA 0.546 4.889 4.340 0.004 0.000 0.283 261 R C -1.170 175.145 176.300 0.025 0.000 1.120 261 R CA -0.884 55.260 56.100 0.073 0.000 0.958 261 R CB 1.140 31.532 30.300 0.152 0.000 1.215 261 R HN 0.918 nan 8.270 nan 0.000 0.427 262 I N 1.262 121.894 120.570 0.103 0.000 2.460 262 I HA 0.680 4.853 4.170 0.004 0.000 0.298 262 I C -1.339 174.848 176.117 0.118 0.000 0.989 262 I CA -0.817 60.542 61.300 0.099 0.000 1.173 262 I CB 1.759 39.829 38.000 0.117 0.000 1.338 262 I HN 0.586 nan 8.210 nan 0.000 0.456 263 F N 4.272 124.192 119.950 -0.051 0.000 2.581 263 F HA 0.722 5.252 4.527 0.005 0.000 0.311 263 F C -0.721 175.054 175.800 -0.042 0.000 1.113 263 F CA 0.010 57.970 58.000 -0.067 0.000 0.935 263 F CB 2.224 41.192 39.000 -0.054 0.000 1.232 263 F HN 0.778 nan 8.300 nan 0.000 0.445 264 T N 4.692 118.691 114.554 -0.925 0.000 2.816 264 T HA 0.456 4.808 4.350 0.004 0.000 0.299 264 T C -2.094 172.094 174.700 -0.852 0.000 1.230 264 T CA -0.734 60.916 62.100 -0.750 0.000 1.007 264 T CB 1.844 70.567 68.868 -0.242 0.000 1.289 264 T HN 0.777 nan 8.240 nan 0.000 0.508 265 K N 2.011 122.234 120.400 -0.295 0.000 2.513 265 K HA 0.717 5.040 4.320 0.004 0.000 0.251 265 K C -2.037 174.648 176.600 0.141 0.000 0.939 265 K CA -0.628 55.634 56.287 -0.043 0.000 0.793 265 K CB 1.898 34.445 32.500 0.078 0.000 1.241 265 K HN 0.416 nan 8.250 nan 0.000 0.431 266 V N 3.711 123.762 119.914 0.229 0.000 2.638 266 V HA 0.322 4.444 4.120 0.004 0.000 0.306 266 V C -0.905 175.249 176.094 0.100 0.000 1.052 266 V CA -0.911 61.482 62.300 0.155 0.000 0.885 266 V CB 1.961 33.868 31.823 0.139 0.000 0.999 266 V HN 0.766 nan 8.190 nan 0.000 0.424 267 Q N 1.521 121.369 119.800 0.080 0.000 2.257 267 Q HA 0.393 4.736 4.340 0.004 0.000 0.255 267 Q C 0.623 176.617 176.000 -0.011 0.000 0.920 267 Q CA -0.177 55.661 55.803 0.060 0.000 0.927 267 Q CB 1.958 30.769 28.738 0.122 0.000 1.229 267 Q HN 0.955 nan 8.270 nan 0.000 0.433 268 T N -1.964 112.574 114.554 -0.026 0.000 3.014 268 T HA 0.521 4.873 4.350 0.004 0.000 0.250 268 T C 0.407 175.077 174.700 -0.050 0.000 1.060 268 T CA 0.295 62.408 62.100 0.021 0.000 1.040 268 T CB 0.510 69.419 68.868 0.068 0.000 0.971 268 T HN 0.592 nan 8.240 nan 0.000 0.497 269 A N 0.315 122.976 122.820 -0.266 0.000 2.597 269 A HA 0.661 4.984 4.320 0.004 0.000 0.292 269 A C -1.864 175.422 177.584 -0.497 0.000 1.057 269 A CA -1.106 50.593 52.037 -0.563 0.000 0.674 269 A CB 0.675 19.152 19.000 -0.873 0.000 1.278 269 A HN 0.559 nan 8.150 nan 0.000 0.416 270 H N -0.333 118.582 119.070 -0.257 0.000 2.572 270 H HA 0.717 5.275 4.556 0.004 0.000 0.359 270 H C -0.892 174.335 175.328 -0.168 0.000 1.134 270 H CA -0.489 55.460 56.048 -0.165 0.000 1.187 270 H CB 1.855 31.561 29.762 -0.094 0.000 1.597 270 H HN 0.769 nan 8.280 nan 0.000 0.524 271 F N -0.550 119.370 119.950 -0.049 0.000 2.613 271 F HA 0.694 5.224 4.527 0.004 0.000 0.314 271 F C -1.245 174.590 175.800 0.059 0.000 1.075 271 F CA -1.272 56.742 58.000 0.023 0.000 0.945 271 F CB 1.682 40.786 39.000 0.173 0.000 1.310 271 F HN 0.251 nan 8.300 nan 0.000 0.467 272 K N 2.392 122.907 120.400 0.190 0.000 2.378 272 K HA 0.581 4.904 4.320 0.004 0.000 0.252 272 K C -0.917 175.747 176.600 0.107 0.000 0.931 272 K CA -0.882 55.435 56.287 0.051 0.000 0.794 272 K CB 1.436 33.945 32.500 0.015 0.000 1.181 272 K HN 0.639 nan 8.250 nan 0.000 0.425 273 M N 2.710 122.308 119.600 -0.004 0.000 2.283 273 M HA 0.304 4.787 4.480 0.004 0.000 0.314 273 M C 0.381 176.639 176.300 -0.069 0.000 1.153 273 M CA -0.453 54.749 55.300 -0.163 0.000 1.084 273 M CB 0.795 33.232 32.600 -0.270 0.000 1.468 273 M HN 0.615 nan 8.290 nan 0.000 0.474 274 R N 0.375 120.823 120.500 -0.087 0.000 2.594 274 R HA 0.184 4.526 4.340 0.004 0.000 0.272 274 R C 0.178 176.492 176.300 0.022 0.000 1.074 274 R CA -0.248 55.827 56.100 -0.043 0.000 1.105 274 R CB 0.615 30.844 30.300 -0.118 0.000 1.008 274 R HN 0.450 nan 8.270 nan 0.000 0.472 275 K N 1.115 121.500 120.400 -0.025 0.000 2.379 275 K HA 0.145 4.467 4.320 0.004 0.000 0.194 275 K C -0.545 176.015 176.600 -0.067 0.000 1.031 275 K CA 0.556 56.787 56.287 -0.093 0.000 1.037 275 K CB -0.175 32.267 32.500 -0.096 0.000 0.824 275 K HN 0.754 nan 8.250 nan 0.000 0.516 276 D N -0.411 120.014 120.400 0.042 0.000 2.648 276 D HA 0.163 4.806 4.640 0.004 0.000 0.244 276 D C -1.258 175.119 176.300 0.128 0.000 1.244 276 D CA -0.443 53.633 54.000 0.126 0.000 0.772 276 D CB 1.523 42.398 40.800 0.125 0.000 1.379 276 D HN -0.026 nan 8.370 nan 0.000 0.428 277 D N 0.946 121.442 120.400 0.160 0.000 2.708 277 D HA -0.178 4.465 4.640 0.004 0.000 0.236 277 D C 0.195 176.668 176.300 0.288 0.000 1.146 277 D CA 0.728 54.849 54.000 0.203 0.000 0.662 277 D CB -0.873 40.067 40.800 0.234 0.000 1.059 277 D HN 0.382 nan 8.370 nan 0.000 0.428 278 I N 0.272 120.968 120.570 0.209 0.000 2.648 278 I HA -0.055 4.117 4.170 0.004 0.000 0.284 278 I C 1.120 177.323 176.117 0.143 0.000 1.153 278 I CA 0.189 61.623 61.300 0.224 0.000 1.426 278 I CB 0.492 38.566 38.000 0.123 0.000 1.381 278 I HN -0.030 nan 8.210 nan 0.000 0.571 279 M N 8.084 127.781 119.600 0.161 0.000 2.055 279 M HA 0.378 4.860 4.480 0.004 0.000 0.347 279 M C -0.755 175.503 176.300 -0.069 0.000 1.123 279 M CA -0.156 55.085 55.300 -0.099 0.000 1.035 279 M CB 0.177 32.516 32.600 -0.434 0.000 1.484 279 M HN 0.320 nan 8.290 nan 0.000 0.428 280 L N 2.340 123.492 121.223 -0.118 0.000 2.473 280 L HA 0.212 4.554 4.340 0.004 0.000 0.268 280 L C 0.359 177.170 176.870 -0.099 0.000 1.215 280 L CA -0.476 54.288 54.840 -0.125 0.000 0.823 280 L CB 0.212 42.172 42.059 -0.164 0.000 1.099 280 L HN 0.583 nan 8.230 nan 0.000 0.483 281 D N 0.800 121.161 120.400 -0.065 0.000 2.414 281 D HA 0.153 4.796 4.640 0.004 0.000 0.242 281 D C 1.158 177.425 176.300 -0.055 0.000 1.129 281 D CA 0.765 54.748 54.000 -0.028 0.000 0.885 281 D CB 1.398 42.211 40.800 0.022 0.000 1.198 281 D HN 0.629 nan 8.370 nan 0.000 0.437 282 E N 2.504 122.683 120.200 -0.034 0.000 2.147 282 E HA -0.190 4.163 4.350 0.004 0.000 0.199 282 E C 1.945 178.533 176.600 -0.021 0.000 1.005 282 E CA 1.899 58.279 56.400 -0.033 0.000 0.810 282 E CB -1.275 28.418 29.700 -0.012 0.000 0.736 282 E HN 0.674 nan 8.360 nan 0.000 0.460 283 G N -0.013 108.793 108.800 0.010 0.000 2.480 283 G HA2 -0.270 3.693 3.960 0.004 0.000 0.216 283 G HA3 -0.270 3.693 3.960 0.004 0.000 0.216 283 G C 1.878 176.777 174.900 -0.001 0.000 1.200 283 G CA 1.794 46.926 45.100 0.053 0.000 0.782 283 G HN 0.531 nan 8.290 nan 0.000 0.554 284 M N -0.072 119.421 119.600 -0.179 0.000 2.159 284 M HA 0.051 4.533 4.480 0.004 0.000 0.263 284 M C 2.450 178.590 176.300 -0.267 0.000 1.063 284 M CA 1.198 56.120 55.300 -0.630 0.000 1.110 284 M CB -0.168 31.968 32.600 -0.774 0.000 1.374 284 M HN 0.226 nan 8.290 nan 0.000 0.411 285 L N -0.174 120.959 121.223 -0.150 0.000 2.046 285 L HA -0.231 4.111 4.340 0.004 0.000 0.208 285 L C 2.611 179.448 176.870 -0.055 0.000 1.077 285 L CA 1.378 56.162 54.840 -0.094 0.000 0.747 285 L CB -0.691 41.316 42.059 -0.086 0.000 0.896 285 L HN 0.373 nan 8.230 nan 0.000 0.432 286 Q N -0.149 119.630 119.800 -0.035 0.000 2.046 286 Q HA -0.141 4.202 4.340 0.004 0.000 0.200 286 Q C 2.291 178.298 176.000 0.013 0.000 0.975 286 Q CA 2.050 57.847 55.803 -0.010 0.000 0.836 286 Q CB -0.150 28.590 28.738 0.004 0.000 0.896 286 Q HN 0.297 nan 8.270 nan 0.000 0.428 287 S N 0.234 115.967 115.700 0.056 0.000 2.370 287 S HA -0.155 4.317 4.470 0.004 0.000 0.226 287 S C 1.653 176.322 174.600 0.114 0.000 1.033 287 S CA 1.249 59.538 58.200 0.149 0.000 1.011 287 S CB -0.461 62.924 63.200 0.310 0.000 0.852 287 S HN 0.417 nan 8.310 nan 0.000 0.457 288 L N 1.283 122.549 121.223 0.072 0.000 2.056 288 L HA 0.084 4.427 4.340 0.004 0.000 0.207 288 L C 2.246 179.040 176.870 -0.126 0.000 1.078 288 L CA 1.644 56.417 54.840 -0.112 0.000 0.749 288 L CB -0.524 41.476 42.059 -0.098 0.000 0.901 288 L HN 0.299 nan 8.230 nan 0.000 0.433 289 M N -0.852 118.706 119.600 -0.071 0.000 2.149 289 M HA -0.266 4.217 4.480 0.004 0.000 0.261 289 M C 1.845 178.107 176.300 -0.063 0.000 1.064 289 M CA 1.882 57.145 55.300 -0.061 0.000 1.102 289 M CB -0.071 32.504 32.600 -0.042 0.000 1.369 289 M HN 0.307 nan 8.290 nan 0.000 0.408 290 E N -0.091 120.073 120.200 -0.059 0.000 2.482 290 E HA 0.058 4.410 4.350 0.004 0.000 0.196 290 E C -0.025 176.509 176.600 -0.111 0.000 1.047 290 E CA -0.128 56.236 56.400 -0.061 0.000 0.869 290 E CB 0.039 29.720 29.700 -0.033 0.000 0.836 290 E HN 0.468 nan 8.360 nan 0.000 0.520 291 L N 2.931 124.043 121.223 -0.185 0.000 2.426 291 L HA 0.160 4.502 4.340 0.004 0.000 0.271 291 L C -1.972 174.805 176.870 -0.155 0.000 1.169 291 L CA -1.907 52.742 54.840 -0.318 0.000 0.836 291 L CB 0.162 41.870 42.059 -0.585 0.000 1.112 291 L HN -0.111 nan 8.230 nan 0.000 0.465 292 P HA 0.088 nan 4.420 nan 0.000 0.275 292 P C -0.635 176.740 177.300 0.125 0.000 1.228 292 P CA -0.416 62.699 63.100 0.025 0.000 0.786 292 P CB 1.090 32.814 31.700 0.042 0.000 0.927 293 D N 0.371 120.817 120.400 0.077 0.000 2.144 293 D HA -0.103 4.540 4.640 0.004 0.000 0.200 293 D C 0.991 177.344 176.300 0.088 0.000 0.978 293 D CA 1.336 55.382 54.000 0.077 0.000 0.833 293 D CB -0.298 40.523 40.800 0.035 0.000 0.961 293 D HN 0.483 nan 8.370 nan 0.000 0.470 294 Q N 0.109 119.958 119.800 0.083 0.000 2.330 294 Q HA -0.040 4.303 4.340 0.004 0.000 0.279 294 Q C -0.765 175.320 176.000 0.142 0.000 1.024 294 Q CA -0.234 55.625 55.803 0.093 0.000 0.900 294 Q CB 0.280 29.060 28.738 0.070 0.000 1.221 294 Q HN 0.118 nan 8.270 nan 0.000 0.396 295 Y N 4.656 124.952 120.300 -0.007 0.000 2.620 295 Y HA 0.100 4.653 4.550 0.004 0.000 0.330 295 Y C -0.560 175.379 175.900 0.065 0.000 1.186 295 Y CA 0.666 58.736 58.100 -0.051 0.000 1.467 295 Y CB 0.494 38.886 38.460 -0.113 0.000 1.262 295 Y HN 0.734 nan 8.280 nan 0.000 0.550 296 N N 5.817 124.215 118.700 -0.503 0.000 2.549 296 N HA -0.041 4.702 4.740 0.004 0.000 0.290 296 N C -0.211 175.023 175.510 -0.459 0.000 1.122 296 N CA -0.445 52.400 53.050 -0.343 0.000 0.885 296 N CB 0.447 38.896 38.487 -0.064 0.000 1.455 296 N HN 0.835 nan 8.380 nan 0.000 0.521 297 Y N 4.095 124.063 120.300 -0.553 0.000 2.128 297 Y HA -0.075 4.478 4.550 0.004 0.000 0.284 297 Y C 2.008 177.887 175.900 -0.034 0.000 1.154 297 Y CA 2.746 60.699 58.100 -0.245 0.000 1.149 297 Y CB -0.404 38.063 38.460 0.012 0.000 0.976 297 Y HN 0.654 nan 8.280 nan 0.000 0.505 298 G N 0.328 109.044 108.800 -0.140 0.000 2.529 298 G HA2 -0.310 3.653 3.960 0.004 0.000 0.219 298 G HA3 -0.310 3.653 3.960 0.004 0.000 0.219 298 G C 1.552 176.342 174.900 -0.182 0.000 1.177 298 G CA 1.527 46.537 45.100 -0.151 0.000 0.773 298 G HN 0.356 nan 8.290 nan 0.000 0.573 299 M N -0.693 118.819 119.600 -0.146 0.000 2.132 299 M HA 0.087 4.569 4.480 0.004 0.000 0.263 299 M C 2.415 178.568 176.300 -0.245 0.000 1.065 299 M CA 0.884 56.080 55.300 -0.174 0.000 1.122 299 M CB -1.122 31.361 32.600 -0.196 0.000 1.365 299 M HN 0.336 nan 8.290 nan 0.000 0.411 300 Y N 0.405 120.562 120.300 -0.238 0.000 2.263 300 Y HA -0.057 4.496 4.550 0.004 0.000 0.292 300 Y C 2.610 178.398 175.900 -0.187 0.000 1.130 300 Y CA 1.472 59.459 58.100 -0.188 0.000 1.179 300 Y CB -0.820 37.519 38.460 -0.202 0.000 0.998 300 Y HN 0.268 nan 8.280 nan 0.000 0.532 301 A N 0.108 122.743 122.820 -0.309 0.000 1.933 301 A HA -0.240 4.083 4.320 0.004 0.000 0.218 301 A C 2.133 179.639 177.584 -0.130 0.000 1.175 301 A CA 1.948 53.800 52.037 -0.309 0.000 0.628 301 A CB -0.559 18.106 19.000 -0.557 0.000 0.814 301 A HN 0.316 nan 8.150 nan 0.000 0.444 302 K N -0.430 119.906 120.400 -0.107 0.000 2.032 302 K HA -0.164 4.158 4.320 0.004 0.000 0.209 302 K C 1.610 178.193 176.600 -0.028 0.000 1.048 302 K CA 1.969 58.221 56.287 -0.059 0.000 0.927 302 K CB -0.782 31.684 32.500 -0.057 0.000 0.712 302 K HN 0.374 nan 8.250 nan 0.000 0.441 303 F N 0.717 120.591 119.950 -0.127 0.000 2.126 303 F HA -0.114 4.416 4.527 0.005 0.000 0.299 303 F C 1.767 177.561 175.800 -0.010 0.000 1.096 303 F CA 1.704 59.691 58.000 -0.022 0.000 1.255 303 F CB -0.107 38.852 39.000 -0.068 0.000 0.997 303 F HN 0.018 nan 8.300 nan 0.000 0.479 304 I N 0.296 120.911 120.570 0.075 0.000 2.226 304 I HA -0.345 3.828 4.170 0.004 0.000 0.245 304 I C 2.000 177.968 176.117 -0.247 0.000 1.100 304 I CA 1.227 62.444 61.300 -0.139 0.000 1.374 304 I CB -0.675 37.066 38.000 -0.431 0.000 1.057 304 I HN 0.167 nan 8.210 nan 0.000 0.413 305 N N 0.869 119.446 118.700 -0.205 0.000 2.205 305 N HA -0.179 4.563 4.740 0.004 0.000 0.186 305 N C 1.309 176.679 175.510 -0.233 0.000 1.015 305 N CA 1.390 54.360 53.050 -0.133 0.000 0.862 305 N CB -0.339 38.124 38.487 -0.039 0.000 0.986 305 N HN 0.413 nan 8.380 nan 0.000 0.429 306 D N -0.798 119.372 120.400 -0.384 0.000 2.216 306 D HA -0.019 4.624 4.640 0.004 0.000 0.208 306 D C 1.035 176.733 176.300 -1.003 0.000 0.960 306 D CA 0.838 54.406 54.000 -0.720 0.000 0.861 306 D CB -0.105 40.112 40.800 -0.972 0.000 0.985 306 D HN 0.364 nan 8.370 nan 0.000 0.493 307 Y N 0.065 120.128 120.300 -0.394 0.000 2.467 307 Y HA 0.428 4.981 4.550 0.005 0.000 0.250 307 Y C 1.316 177.128 175.900 -0.147 0.000 1.155 307 Y CA 0.085 57.981 58.100 -0.340 0.000 1.249 307 Y CB 0.882 38.971 38.460 -0.619 0.000 1.146 307 Y HN -0.070 nan 8.280 nan 0.000 0.524 308 G N 0.123 108.896 108.800 -0.046 0.000 2.663 308 G HA2 -0.210 3.752 3.960 0.004 0.000 0.686 308 G HA3 -0.210 3.752 3.960 0.004 0.000 0.686 308 G C 0.655 175.578 174.900 0.037 0.000 1.288 308 G CA -0.212 44.908 45.100 0.033 0.000 0.836 308 G HN 0.268 nan 8.290 nan 0.000 0.584 309 T N -2.726 111.888 114.554 0.100 0.000 3.043 309 T HA 0.348 4.701 4.350 0.004 0.000 0.263 309 T C 0.871 175.509 174.700 -0.104 0.000 1.094 309 T CA 1.963 64.110 62.100 0.080 0.000 1.127 309 T CB 0.038 69.087 68.868 0.303 0.000 0.905 309 T HN 1.028 nan 8.240 nan 0.000 0.490 310 H N -0.358 118.860 119.070 0.245 0.000 3.037 310 H HA 0.572 5.130 4.556 0.004 0.000 0.355 310 H C -1.460 174.090 175.328 0.370 0.000 1.263 310 H CA -1.342 54.890 56.048 0.307 0.000 1.129 310 H CB 1.339 31.295 29.762 0.324 0.000 1.861 310 H HN 0.398 nan 8.280 nan 0.000 0.546 311 Y N -0.970 119.492 120.300 0.269 0.000 2.576 311 Y HA 0.690 5.242 4.550 0.004 0.000 0.346 311 Y C -1.242 174.824 175.900 0.277 0.000 1.018 311 Y CA -1.386 56.849 58.100 0.224 0.000 1.050 311 Y CB 1.124 39.637 38.460 0.089 0.000 1.280 311 Y HN 0.439 nan 8.280 nan 0.000 0.474 312 I N 2.585 123.260 120.570 0.176 0.000 2.395 312 I HA 0.157 4.330 4.170 0.004 0.000 0.289 312 I C 0.742 176.903 176.117 0.074 0.000 1.023 312 I CA -0.078 61.286 61.300 0.107 0.000 1.350 312 I CB 1.827 39.911 38.000 0.139 0.000 1.409 312 I HN 0.985 nan 8.210 nan 0.000 0.507 313 T N 0.001 114.525 114.554 -0.049 0.000 2.990 313 T HA 0.213 4.566 4.350 0.004 0.000 0.249 313 T C 0.478 175.141 174.700 -0.061 0.000 1.039 313 T CA 0.230 62.304 62.100 -0.044 0.000 1.036 313 T CB 0.183 68.979 68.868 -0.120 0.000 0.994 313 T HN 0.666 nan 8.240 nan 0.000 0.489 314 S N -1.272 114.359 115.700 -0.116 0.000 2.636 314 S HA 0.765 5.238 4.470 0.004 0.000 0.266 314 S C -0.493 173.806 174.600 -0.503 0.000 1.147 314 S CA -0.344 57.641 58.200 -0.359 0.000 0.815 314 S CB 1.390 64.429 63.200 -0.268 0.000 1.119 314 S HN 1.214 nan 8.310 nan 0.000 0.470 315 G N -0.003 108.226 108.800 -0.952 0.000 2.323 315 G HA2 0.539 4.501 3.960 0.004 0.000 0.291 315 G HA3 0.539 4.501 3.960 0.004 0.000 0.291 315 G C -1.680 172.867 174.900 -0.588 0.000 1.278 315 G CA -0.283 44.435 45.100 -0.635 0.000 0.860 315 G HN 1.236 nan 8.290 nan 0.000 0.504 316 S N 0.400 116.076 115.700 -0.039 0.000 2.557 316 S HA 0.651 5.124 4.470 0.004 0.000 0.291 316 S C 0.009 174.805 174.600 0.327 0.000 1.116 316 S CA -0.716 57.608 58.200 0.206 0.000 0.992 316 S CB 1.400 64.741 63.200 0.235 0.000 1.028 316 S HN 0.549 nan 8.310 nan 0.000 0.484 317 M N 2.527 122.287 119.600 0.267 0.000 2.255 317 M HA 0.651 5.133 4.480 0.004 0.000 0.336 317 M C 0.972 177.331 176.300 0.098 0.000 1.135 317 M CA 0.199 55.597 55.300 0.164 0.000 1.145 317 M CB 0.341 32.984 32.600 0.071 0.000 1.473 317 M HN 0.980 nan 8.290 nan 0.000 0.462 318 G N 0.381 109.231 108.800 0.083 0.000 2.455 318 G HA2 0.535 4.498 3.960 0.004 0.000 0.223 318 G HA3 0.535 4.498 3.960 0.004 0.000 0.223 318 G C -1.173 173.770 174.900 0.072 0.000 1.226 318 G CA -0.121 45.007 45.100 0.046 0.000 0.948 318 G HN 1.019 nan 8.290 nan 0.000 0.478 319 G N -1.243 107.647 108.800 0.151 0.000 2.660 319 G HA2 0.650 4.612 3.960 0.004 0.000 0.290 319 G HA3 0.650 4.612 3.960 0.004 0.000 0.290 319 G C -1.851 173.319 174.900 0.450 0.000 1.432 319 G CA -0.620 44.684 45.100 0.339 0.000 0.807 319 G HN 0.785 nan 8.290 nan 0.000 0.485 320 I N 0.433 121.235 120.570 0.387 0.000 2.436 320 I HA 0.319 4.491 4.170 0.004 0.000 0.289 320 I C -1.477 174.529 176.117 -0.186 0.000 1.010 320 I CA -0.798 60.526 61.300 0.040 0.000 1.098 320 I CB 2.279 40.290 38.000 0.018 0.000 1.266 320 I HN 0.515 nan 8.210 nan 0.000 0.434 321 Y N 6.648 126.474 120.300 -0.790 0.000 2.369 321 Y HA 0.529 5.080 4.550 0.002 0.000 0.337 321 Y C -0.433 175.050 175.900 -0.694 0.000 0.961 321 Y CA -0.295 57.162 58.100 -1.072 0.000 1.186 321 Y CB 0.945 38.475 38.460 -1.549 0.000 1.139 321 Y HN 0.565 nan 8.280 nan 0.000 0.494 322 E N 5.035 124.720 120.200 -0.859 0.000 2.335 322 E HA 0.361 4.714 4.350 0.004 0.000 0.280 322 E C -2.264 173.868 176.600 -0.780 0.000 0.918 322 E CA -0.621 55.447 56.400 -0.554 0.000 0.765 322 E CB 1.442 31.007 29.700 -0.225 0.000 1.218 322 E HN 0.621 nan 8.360 nan 0.000 0.425 323 Y N 2.691 122.891 120.300 -0.165 0.000 2.492 323 Y HA 0.471 5.024 4.550 0.005 0.000 0.346 323 Y C -0.360 175.545 175.900 0.009 0.000 0.997 323 Y CA -0.937 57.139 58.100 -0.040 0.000 1.025 323 Y CB 1.642 40.215 38.460 0.189 0.000 1.263 323 Y HN 0.401 nan 8.280 nan 0.000 0.454 324 I N 4.338 125.007 120.570 0.167 0.000 2.474 324 I HA 0.397 4.570 4.170 0.004 0.000 0.294 324 I C -0.691 175.465 176.117 0.066 0.000 1.005 324 I CA -0.874 60.509 61.300 0.138 0.000 1.113 324 I CB 1.507 39.618 38.000 0.186 0.000 1.289 324 I HN 0.468 nan 8.210 nan 0.000 0.436 325 L N 5.810 127.040 121.223 0.012 0.000 2.307 325 L HA 0.558 4.901 4.340 0.004 0.000 0.284 325 L C -0.332 176.482 176.870 -0.094 0.000 1.023 325 L CA -0.917 53.845 54.840 -0.131 0.000 0.810 325 L CB 1.970 43.904 42.059 -0.208 0.000 1.231 325 L HN 0.214 nan 8.230 nan 0.000 0.423 326 V N 4.778 124.542 119.914 -0.249 0.000 2.427 326 V HA 0.475 4.598 4.120 0.004 0.000 0.286 326 V C 0.025 175.879 176.094 -0.399 0.000 1.034 326 V CA -0.295 61.714 62.300 -0.484 0.000 0.893 326 V CB 1.798 33.126 31.823 -0.826 0.000 0.982 326 V HN 0.507 nan 8.190 nan 0.000 0.452 327 I N 3.315 123.684 120.570 -0.334 0.000 2.498 327 I HA 0.341 4.514 4.170 0.004 0.000 0.290 327 I C -0.400 175.737 176.117 0.034 0.000 1.032 327 I CA -0.491 60.732 61.300 -0.128 0.000 1.073 327 I CB 2.136 40.072 38.000 -0.107 0.000 1.251 327 I HN 0.530 nan 8.210 nan 0.000 0.426 328 D N 6.645 127.095 120.400 0.084 0.000 2.374 328 D HA 0.024 4.666 4.640 0.004 0.000 0.240 328 D C 0.936 177.211 176.300 -0.042 0.000 1.229 328 D CA 0.174 54.205 54.000 0.052 0.000 0.895 328 D CB 1.032 41.873 40.800 0.068 0.000 1.046 328 D HN 0.555 nan 8.370 nan 0.000 0.498 329 K N 3.347 123.701 120.400 -0.076 0.000 2.032 329 K HA -0.222 4.101 4.320 0.004 0.000 0.209 329 K C 1.746 178.305 176.600 -0.068 0.000 1.048 329 K CA 1.525 57.771 56.287 -0.068 0.000 0.927 329 K CB -0.001 32.458 32.500 -0.069 0.000 0.712 329 K HN 0.421 nan 8.250 nan 0.000 0.441 330 A N 1.090 123.861 122.820 -0.083 0.000 1.883 330 A HA -0.212 4.110 4.320 0.004 0.000 0.217 330 A C 2.186 179.734 177.584 -0.060 0.000 1.186 330 A CA 2.194 54.189 52.037 -0.070 0.000 0.624 330 A CB -0.800 18.153 19.000 -0.079 0.000 0.822 330 A HN 0.295 nan 8.150 nan 0.000 0.444 331 K N -0.748 119.616 120.400 -0.059 0.000 2.057 331 K HA -0.105 4.218 4.320 0.004 0.000 0.207 331 K C 2.210 178.766 176.600 -0.074 0.000 1.049 331 K CA 1.670 57.923 56.287 -0.056 0.000 0.931 331 K CB -0.694 31.782 32.500 -0.040 0.000 0.714 331 K HN 0.680 nan 8.250 nan 0.000 0.440 332 M N 0.398 119.955 119.600 -0.071 0.000 2.065 332 M HA -0.246 4.237 4.480 0.004 0.000 0.259 332 M C 2.126 178.380 176.300 -0.078 0.000 1.069 332 M CA 2.340 57.591 55.300 -0.082 0.000 1.110 332 M CB -0.314 32.246 32.600 -0.067 0.000 1.328 332 M HN 0.385 nan 8.290 nan 0.000 0.405 333 E N -0.081 120.082 120.200 -0.062 0.000 2.048 333 E HA -0.219 4.134 4.350 0.004 0.000 0.202 333 E C 1.926 178.497 176.600 -0.048 0.000 1.021 333 E CA 1.984 58.354 56.400 -0.050 0.000 0.825 333 E CB -0.368 29.306 29.700 -0.043 0.000 0.756 333 E HN 0.518 nan 8.360 nan 0.000 0.454 334 S N 0.843 116.514 115.700 -0.050 0.000 2.393 334 S HA -0.211 4.261 4.470 0.004 0.000 0.234 334 S C 1.900 176.467 174.600 -0.053 0.000 1.064 334 S CA 1.226 59.399 58.200 -0.044 0.000 1.088 334 S CB -0.349 62.824 63.200 -0.046 0.000 0.939 334 S HN 0.216 nan 8.310 nan 0.000 0.448 335 L N 0.519 121.677 121.223 -0.108 0.000 2.456 335 L HA 0.048 4.391 4.340 0.004 0.000 0.224 335 L C 1.772 178.610 176.870 -0.053 0.000 1.148 335 L CA 0.530 55.258 54.840 -0.187 0.000 0.825 335 L CB -0.958 40.846 42.059 -0.425 0.000 0.937 335 L HN 0.558 nan 8.230 nan 0.000 0.450 336 G N 1.376 110.158 108.800 -0.030 0.000 2.160 336 G HA2 -0.293 3.670 3.960 0.004 0.000 0.251 336 G HA3 -0.293 3.670 3.960 0.004 0.000 0.251 336 G C 0.267 175.167 174.900 -0.001 0.000 1.008 336 G CA 0.682 45.782 45.100 -0.000 0.000 0.724 336 G HN 0.521 nan 8.290 nan 0.000 0.514 337 I N -2.513 118.040 120.570 -0.029 0.000 3.100 337 I HA 0.965 5.138 4.170 0.004 0.000 0.312 337 I C 0.451 176.537 176.117 -0.053 0.000 1.063 337 I CA -0.508 60.773 61.300 -0.032 0.000 1.031 337 I CB 2.129 40.108 38.000 -0.035 0.000 1.243 337 I HN 0.243 nan 8.210 nan 0.000 0.483 338 T N -1.596 112.921 114.554 -0.062 0.000 2.927 338 T HA 0.307 4.660 4.350 0.004 0.000 0.286 338 T C 0.933 175.591 174.700 -0.072 0.000 1.040 338 T CA -0.038 62.016 62.100 -0.076 0.000 1.010 338 T CB 1.451 70.260 68.868 -0.100 0.000 1.177 338 T HN 0.837 nan 8.240 nan 0.000 0.546 339 S N 0.202 115.860 115.700 -0.069 0.000 2.423 339 S HA -0.101 4.372 4.470 0.004 0.000 0.231 339 S C 1.852 176.486 174.600 0.057 0.000 1.014 339 S CA 0.247 58.453 58.200 0.009 0.000 0.965 339 S CB -0.579 62.669 63.200 0.079 0.000 0.785 339 S HN 0.701 nan 8.310 nan 0.000 0.495 340 R N 1.197 121.629 120.500 -0.113 0.000 2.073 340 R HA 0.016 4.358 4.340 0.004 0.000 0.229 340 R C 1.799 178.076 176.300 -0.039 0.000 1.120 340 R CA 1.277 57.335 56.100 -0.070 0.000 0.967 340 R CB -0.559 29.583 30.300 -0.263 0.000 0.862 340 R HN 0.437 nan 8.270 nan 0.000 0.436 341 D N 1.297 121.649 120.400 -0.080 0.000 2.103 341 D HA -0.189 4.454 4.640 0.004 0.000 0.190 341 D C 1.980 178.219 176.300 -0.103 0.000 0.997 341 D CA 1.384 55.330 54.000 -0.090 0.000 0.833 341 D CB -0.373 40.384 40.800 -0.072 0.000 0.961 341 D HN 0.168 nan 8.370 nan 0.000 0.447 342 I N 0.858 121.371 120.570 -0.096 0.000 2.151 342 I HA -0.285 3.888 4.170 0.004 0.000 0.243 342 I C 2.399 178.443 176.117 -0.122 0.000 1.080 342 I CA 1.360 62.563 61.300 -0.161 0.000 1.339 342 I CB -0.495 37.420 38.000 -0.142 0.000 1.039 342 I HN -0.005 nan 8.210 nan 0.000 0.409 343 T N -0.481 114.086 114.554 0.020 0.000 2.777 343 T HA -0.141 4.212 4.350 0.004 0.000 0.266 343 T C 1.931 176.662 174.700 0.053 0.000 1.040 343 T CA 1.874 64.049 62.100 0.125 0.000 1.141 343 T CB -0.348 68.676 68.868 0.260 0.000 0.868 343 T HN 0.349 nan 8.240 nan 0.000 0.444 344 T N 1.077 115.566 114.554 -0.108 0.000 2.788 344 T HA -0.135 4.218 4.350 0.004 0.000 0.268 344 T C 2.295 176.806 174.700 -0.316 0.000 1.044 344 T CA 1.221 63.057 62.100 -0.439 0.000 1.139 344 T CB -0.685 67.877 68.868 -0.510 0.000 0.867 344 T HN 0.571 nan 8.240 nan 0.000 0.454 345 C N 0.843 120.029 119.300 -0.190 0.000 2.440 345 C HA -0.009 4.454 4.460 0.004 0.000 0.278 345 C C 2.299 177.252 174.990 -0.063 0.000 1.295 345 C CA 0.159 59.091 59.018 -0.143 0.000 1.738 345 C CB -1.624 25.991 27.740 -0.207 0.000 1.987 345 C HN 0.541 nan 8.230 nan 0.000 0.492 346 F N 2.308 122.100 119.950 -0.264 0.000 2.084 346 F HA 0.156 4.682 4.527 -0.001 0.000 0.296 346 F C 2.263 178.081 175.800 0.029 0.000 1.111 346 F CA 1.880 59.804 58.000 -0.127 0.000 1.224 346 F CB -1.137 37.761 39.000 -0.170 0.000 0.991 346 F HN 0.259 nan 8.300 nan 0.000 0.471 347 G N -0.094 108.686 108.800 -0.033 0.000 2.513 347 G HA2 -0.326 3.637 3.960 0.004 0.000 0.219 347 G HA3 -0.326 3.637 3.960 0.004 0.000 0.219 347 G C 1.953 176.923 174.900 0.117 0.000 1.160 347 G CA 0.977 46.121 45.100 0.073 0.000 0.767 347 G HN 0.664 nan 8.290 nan 0.000 0.571 348 G N 0.682 109.570 108.800 0.146 0.000 2.422 348 G HA2 -0.159 3.804 3.960 0.004 0.000 0.218 348 G HA3 -0.159 3.804 3.960 0.004 0.000 0.218 348 G C 2.204 177.144 174.900 0.066 0.000 1.146 348 G CA 1.909 47.087 45.100 0.130 0.000 0.769 348 G HN 0.811 nan 8.290 nan 0.000 0.547 349 S N 0.412 116.140 115.700 0.046 0.000 2.419 349 S HA 0.046 4.518 4.470 0.004 0.000 0.233 349 S C 2.063 176.648 174.600 -0.026 0.000 1.016 349 S CA 0.784 59.017 58.200 0.054 0.000 0.974 349 S CB -0.273 63.036 63.200 0.181 0.000 0.786 349 S HN 0.285 nan 8.310 nan 0.000 0.492 350 L N 0.895 122.050 121.223 -0.113 0.000 2.591 350 L HA 0.337 4.679 4.340 0.004 0.000 0.228 350 L C 1.785 178.680 176.870 0.042 0.000 1.133 350 L CA 0.294 55.096 54.840 -0.063 0.000 0.880 350 L CB -0.682 41.292 42.059 -0.141 0.000 1.033 350 L HN 0.586 nan 8.230 nan 0.000 0.450 351 G N 1.061 109.885 108.800 0.039 0.000 2.136 351 G HA2 -0.283 3.679 3.960 0.004 0.000 0.242 351 G HA3 -0.283 3.679 3.960 0.004 0.000 0.242 351 G C 0.150 175.080 174.900 0.050 0.000 0.989 351 G CA -0.224 44.910 45.100 0.057 0.000 0.682 351 G HN 0.300 nan 8.290 nan 0.000 0.522 352 I N 1.211 121.788 120.570 0.013 0.000 2.371 352 I HA 0.569 4.741 4.170 0.004 0.000 0.290 352 I C 0.964 177.001 176.117 -0.134 0.000 1.028 352 I CA 0.276 61.502 61.300 -0.124 0.000 1.345 352 I CB 1.042 38.885 38.000 -0.261 0.000 1.407 352 I HN 0.415 nan 8.210 nan 0.000 0.501 353 Q N 6.339 126.026 119.800 -0.188 0.000 2.259 353 Q HA 0.466 4.809 4.340 0.004 0.000 0.249 353 Q C -1.512 174.328 176.000 -0.267 0.000 0.914 353 Q CA -0.087 55.660 55.803 -0.095 0.000 0.904 353 Q CB 1.047 29.757 28.738 -0.047 0.000 1.213 353 Q HN 0.602 nan 8.270 nan 0.000 0.428 368 H N 0.054 119.144 119.070 0.033 0.000 2.321 368 H HA -0.022 4.535 4.556 0.003 0.000 0.300 368 H C 2.695 178.078 175.328 0.092 0.000 1.087 368 H CA 1.999 58.079 56.048 0.053 0.000 1.319 368 H CB -0.746 29.034 29.762 0.030 0.000 1.379 368 H HN 0.669 nan 8.280 nan 0.000 0.501 369 C N 1.737 121.138 119.300 0.167 0.000 2.436 369 C HA -0.159 4.303 4.460 0.004 0.000 0.277 369 C C 3.177 178.274 174.990 0.178 0.000 1.241 369 C CA 2.710 61.815 59.018 0.146 0.000 1.721 369 C CB -1.220 26.554 27.740 0.057 0.000 2.043 369 C HN 0.659 nan 8.230 nan 0.000 0.472 370 K N 0.417 120.879 120.400 0.102 0.000 2.074 370 K HA -0.166 4.156 4.320 0.004 0.000 0.209 370 K C 2.200 178.859 176.600 0.098 0.000 1.048 370 K CA 2.996 59.333 56.287 0.082 0.000 0.926 370 K CB -1.419 31.102 32.500 0.036 0.000 0.713 370 K HN 0.810 nan 8.250 nan 0.000 0.444 371 K N -0.044 120.423 120.400 0.111 0.000 2.097 371 K HA 0.096 4.419 4.320 0.004 0.000 0.205 371 K C 2.054 178.731 176.600 0.129 0.000 1.050 371 K CA 1.481 57.832 56.287 0.106 0.000 0.938 371 K CB -0.913 31.660 32.500 0.121 0.000 0.718 371 K HN 0.560 nan 8.250 nan 0.000 0.442 372 F N 0.843 120.828 119.950 0.057 0.000 2.126 372 F HA 0.074 4.613 4.527 0.020 0.000 0.299 372 F C 1.814 177.645 175.800 0.050 0.000 1.096 372 F CA 1.900 59.932 58.000 0.053 0.000 1.255 372 F CB -0.377 38.660 39.000 0.061 0.000 0.997 372 F HN 0.562 nan 8.300 nan 0.000 0.479 373 G N -0.131 108.763 108.800 0.158 0.000 2.629 373 G HA2 -0.387 3.576 3.960 0.004 0.000 0.313 373 G HA3 -0.387 3.576 3.960 0.004 0.000 0.313 373 G C 1.112 176.061 174.900 0.081 0.000 1.217 373 G CA 0.284 45.427 45.100 0.072 0.000 0.994 373 G HN 0.996 nan 8.290 nan 0.000 0.549 374 G N 0.488 109.250 108.800 -0.064 0.000 3.042 374 G HA2 0.530 4.493 3.960 0.004 0.000 0.212 374 G HA3 0.530 4.493 3.960 0.004 0.000 0.212 374 G C 1.561 176.326 174.900 -0.225 0.000 1.166 374 G CA 1.442 46.524 45.100 -0.030 0.000 0.767 374 G HN 2.498 nan 8.290 nan 0.000 0.546 375 G N -0.692 107.665 108.800 -0.738 0.000 2.314 375 G HA2 -0.014 3.948 3.960 0.004 0.000 0.292 375 G HA3 -0.014 3.948 3.960 0.004 0.000 0.292 375 G C 0.980 175.680 174.900 -0.334 0.000 1.059 375 G CA 1.134 45.691 45.100 -0.907 0.000 0.982 375 G HN 0.960 nan 8.290 nan 0.000 0.505 376 K N -1.107 119.159 120.400 -0.224 0.000 2.167 376 K HA 0.398 4.720 4.320 0.004 0.000 0.203 376 K C 1.736 178.283 176.600 -0.087 0.000 1.052 376 K CA 2.106 58.329 56.287 -0.106 0.000 0.956 376 K CB -0.333 32.127 32.500 -0.068 0.000 0.735 376 K HN 1.605 nan 8.250 nan 0.000 0.451 377 T N -2.829 111.659 114.554 -0.110 0.000 2.948 377 T HA 0.401 4.754 4.350 0.004 0.000 0.285 377 T C 0.587 175.239 174.700 -0.079 0.000 1.019 377 T CA -0.505 61.551 62.100 -0.073 0.000 1.013 377 T CB 1.882 70.716 68.868 -0.056 0.000 1.117 377 T HN 0.243 nan 8.240 nan 0.000 0.533 378 E N -0.221 119.954 120.200 -0.041 0.000 2.107 378 E HA -0.090 4.263 4.350 0.004 0.000 0.191 378 E C 2.277 178.865 176.600 -0.020 0.000 0.982 378 E CA 0.294 56.679 56.400 -0.025 0.000 0.809 378 E CB -0.030 29.669 29.700 -0.001 0.000 0.756 378 E HN 0.602 nan 8.360 nan 0.000 0.459 379 R N 0.806 121.295 120.500 -0.018 0.000 2.112 379 R HA -0.247 4.095 4.340 0.004 0.000 0.242 379 R C 2.257 178.548 176.300 -0.015 0.000 1.137 379 R CA 1.820 57.914 56.100 -0.009 0.000 0.944 379 R CB -0.287 30.007 30.300 -0.010 0.000 0.857 379 R HN 0.120 nan 8.270 nan 0.000 0.435 380 A N 0.832 123.614 122.820 -0.063 0.000 1.865 380 A HA -0.186 4.137 4.320 0.004 0.000 0.217 380 A C 2.235 179.752 177.584 -0.113 0.000 1.191 380 A CA 1.663 53.629 52.037 -0.119 0.000 0.623 380 A CB -0.542 18.308 19.000 -0.249 0.000 0.826 380 A HN 0.397 nan 8.150 nan 0.000 0.444 381 R N -0.439 119.977 120.500 -0.141 0.000 2.091 381 R HA -0.099 4.243 4.340 0.004 0.000 0.238 381 R C 1.910 178.291 176.300 0.135 0.000 1.136 381 R CA 1.447 57.558 56.100 0.019 0.000 0.959 381 R CB -0.204 30.084 30.300 -0.019 0.000 0.856 381 R HN 0.316 nan 8.270 nan 0.000 0.437 382 K N 0.251 120.687 120.400 0.060 0.000 2.362 382 K HA -0.021 4.302 4.320 0.004 0.000 0.200 382 K C 1.832 178.466 176.600 0.056 0.000 1.046 382 K CA 0.949 57.266 56.287 0.051 0.000 0.952 382 K CB -0.092 32.427 32.500 0.032 0.000 0.753 382 K HN 0.177 nan 8.250 nan 0.000 0.466 383 A N 0.734 123.613 122.820 0.098 0.000 2.019 383 A HA -0.045 4.278 4.320 0.004 0.000 0.219 383 A C 1.765 179.400 177.584 0.084 0.000 1.164 383 A CA 1.095 53.203 52.037 0.119 0.000 0.644 383 A CB -0.164 18.946 19.000 0.183 0.000 0.805 383 A HN 0.196 nan 8.150 nan 0.000 0.449 384 M N -1.669 118.019 119.600 0.147 0.000 2.778 384 M HA 0.355 4.837 4.480 0.004 0.000 0.359 384 M C 0.818 177.106 176.300 -0.020 0.000 1.216 384 M CA 0.457 55.777 55.300 0.034 0.000 0.935 384 M CB 0.384 32.979 32.600 -0.008 0.000 1.330 384 M HN 0.625 nan 8.290 nan 0.000 0.516 385 A N -0.234 122.578 122.820 -0.014 0.000 2.861 385 A HA -0.144 4.178 4.320 0.004 0.000 0.261 385 A C 0.177 177.754 177.584 -0.012 0.000 1.351 385 A CA 0.664 52.687 52.037 -0.023 0.000 0.904 385 A CB -2.297 16.670 19.000 -0.055 0.000 1.076 385 A HN 0.341 nan 8.150 nan 0.000 0.729 386 V N 1.389 121.312 119.914 0.015 0.000 2.408 386 V HA 0.201 4.324 4.120 0.004 0.000 0.267 386 V C 1.411 177.481 176.094 -0.039 0.000 1.047 386 V CA 0.193 62.480 62.300 -0.021 0.000 0.937 386 V CB 1.240 33.094 31.823 0.052 0.000 0.999 386 V HN 0.484 nan 8.190 nan 0.000 0.472 387 E N 2.418 122.547 120.200 -0.119 0.000 2.170 387 E HA 0.080 4.433 4.350 0.004 0.000 0.191 387 E C 0.146 176.617 176.600 -0.216 0.000 0.981 387 E CA 0.609 56.925 56.400 -0.141 0.000 0.830 387 E CB 0.406 29.968 29.700 -0.229 0.000 0.775 387 E HN 0.784 nan 8.360 nan 0.000 0.470 388 D N -1.073 119.137 120.400 -0.316 0.000 2.717 388 D HA 0.320 4.963 4.640 0.004 0.000 0.223 388 D C -1.414 174.760 176.300 -0.209 0.000 1.240 388 D CA -0.448 53.401 54.000 -0.251 0.000 0.801 388 D CB 1.537 42.096 40.800 -0.402 0.000 1.556 388 D HN -0.191 nan 8.370 nan 0.000 0.462 389 I N 3.454 123.953 120.570 -0.118 0.000 2.382 389 I HA 0.406 4.579 4.170 0.004 0.000 0.285 389 I C -0.296 175.853 176.117 0.054 0.000 1.007 389 I CA -0.657 60.581 61.300 -0.104 0.000 1.142 389 I CB 1.256 39.173 38.000 -0.138 0.000 1.289 389 I HN 0.261 nan 8.210 nan 0.000 0.453 390 I N 5.050 125.684 120.570 0.106 0.000 2.321 390 I HA 0.202 4.374 4.170 0.004 0.000 0.291 390 I C 0.506 176.721 176.117 0.163 0.000 0.998 390 I CA -0.145 61.254 61.300 0.164 0.000 1.227 390 I CB 1.700 39.835 38.000 0.225 0.000 1.368 390 I HN 0.489 nan 8.210 nan 0.000 0.466 391 S N 6.114 121.884 115.700 0.116 0.000 2.562 391 S HA 0.454 4.926 4.470 0.004 0.000 0.275 391 S C 0.416 174.883 174.600 -0.221 0.000 1.281 391 S CA -0.506 57.628 58.200 -0.110 0.000 1.045 391 S CB 0.501 63.687 63.200 -0.024 0.000 0.962 391 S HN 0.668 nan 8.310 nan 0.000 0.503 392 R N 2.869 123.116 120.500 -0.421 0.000 2.637 392 R HA 0.241 4.584 4.340 0.004 0.000 0.446 392 R C -0.963 175.140 176.300 -0.329 0.000 1.024 392 R CA -0.291 55.603 56.100 -0.343 0.000 1.080 392 R CB 0.657 30.704 30.300 -0.422 0.000 1.421 392 R HN 0.397 nan 8.270 nan 0.000 0.593 393 V N 2.271 121.946 119.914 -0.398 0.000 2.715 393 V HA 0.215 4.337 4.120 0.004 0.000 0.299 393 V C 0.425 176.499 176.094 -0.032 0.000 1.054 393 V CA 0.041 62.149 62.300 -0.321 0.000 1.077 393 V CB 0.787 32.397 31.823 -0.355 0.000 0.972 393 V HN 0.226 nan 8.190 nan 0.000 0.484 394 R N 2.966 123.532 120.500 0.111 0.000 2.538 394 R HA 0.676 5.018 4.340 0.004 0.000 0.292 394 R C 0.038 176.516 176.300 0.297 0.000 1.008 394 R CA 0.008 56.217 56.100 0.181 0.000 0.896 394 R CB 1.497 31.895 30.300 0.164 0.000 1.187 394 R HN 1.167 nan 8.270 nan 0.000 0.440 395 G N 0.534 109.464 108.800 0.216 0.000 2.690 395 G HA2 0.222 4.184 3.960 0.004 0.000 0.686 395 G HA3 0.222 4.184 3.960 0.004 0.000 0.686 395 G C 0.467 175.466 174.900 0.164 0.000 1.277 395 G CA -0.042 45.148 45.100 0.150 0.000 0.799 395 G HN 1.075 nan 8.290 nan 0.000 0.613 396 G N 0.120 108.907 108.800 -0.022 0.000 2.687 396 G HA2 0.139 4.101 3.960 0.004 0.000 0.303 396 G HA3 0.139 4.101 3.960 0.004 0.000 0.303 396 G C 0.735 175.669 174.900 0.057 0.000 1.209 396 G CA 1.580 46.627 45.100 -0.088 0.000 0.968 396 G HN 2.454 nan 8.290 nan 0.000 0.549 410 T N 0.074 114.699 114.554 0.118 0.000 2.916 410 T HA 0.782 5.135 4.350 0.004 0.000 0.292 410 T C -0.666 174.140 174.700 0.176 0.000 1.064 410 T CA -0.662 61.531 62.100 0.155 0.000 1.011 410 T CB 1.382 70.237 68.868 -0.022 0.000 1.152 410 T HN 0.750 nan 8.240 nan 0.000 0.510 411 I N 2.100 122.843 120.570 0.288 0.000 2.493 411 I HA 0.520 4.692 4.170 0.004 0.000 0.298 411 I C 0.569 176.898 176.117 0.354 0.000 0.998 411 I CA -0.616 60.861 61.300 0.296 0.000 1.137 411 I CB 2.058 40.267 38.000 0.348 0.000 1.310 411 I HN 1.086 nan 8.210 nan 0.000 0.445 412 T N 3.476 118.175 114.554 0.241 0.000 2.898 412 T HA 0.023 4.375 4.350 0.004 0.000 0.301 412 T C 0.919 175.751 174.700 0.220 0.000 1.049 412 T CA 0.088 62.311 62.100 0.205 0.000 1.095 412 T CB 0.644 69.574 68.868 0.103 0.000 0.976 412 T HN 0.652 nan 8.240 nan 0.000 0.539 413 Y N 2.375 122.633 120.300 -0.071 0.000 2.165 413 Y HA -0.127 4.425 4.550 0.002 0.000 0.286 413 Y C 2.803 178.630 175.900 -0.121 0.000 1.155 413 Y CA 1.903 59.753 58.100 -0.416 0.000 1.164 413 Y CB -0.392 37.821 38.460 -0.412 0.000 0.978 413 Y HN 0.798 nan 8.280 nan 0.000 0.513 414 R N -0.791 119.628 120.500 -0.134 0.000 2.090 414 R HA -0.097 4.245 4.340 0.004 0.000 0.228 414 R C 2.688 178.898 176.300 -0.149 0.000 1.110 414 R CA 1.312 57.288 56.100 -0.207 0.000 0.973 414 R CB -0.556 29.680 30.300 -0.107 0.000 0.869 414 R HN 0.303 nan 8.270 nan 0.000 0.440 415 S N -0.396 115.281 115.700 -0.038 0.000 2.368 415 S HA -0.177 4.296 4.470 0.004 0.000 0.224 415 S C 1.570 176.179 174.600 0.015 0.000 1.029 415 S CA 1.194 59.389 58.200 -0.008 0.000 0.988 415 S CB -0.426 62.806 63.200 0.054 0.000 0.838 415 S HN 0.622 nan 8.310 nan 0.000 0.462 416 W N 2.164 123.401 121.300 -0.105 0.000 2.338 416 W HA -0.032 4.628 4.660 0.001 0.000 0.304 416 W C 2.199 178.583 176.519 -0.225 0.000 1.212 416 W CA 1.686 58.972 57.345 -0.097 0.000 1.264 416 W CB -1.035 28.431 29.460 0.010 0.000 1.142 416 W HN 0.326 nan 8.180 nan 0.000 0.512 417 G N 0.286 108.828 108.800 -0.430 0.000 2.418 417 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 417 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 417 G C 1.607 176.143 174.900 -0.608 0.000 1.158 417 G CA 1.024 45.703 45.100 -0.701 0.000 0.771 417 G HN 0.276 nan 8.290 nan 0.000 0.545 418 R N 0.622 120.867 120.500 -0.426 0.000 2.091 418 R HA -0.112 4.230 4.340 0.004 0.000 0.238 418 R C 2.953 179.012 176.300 -0.402 0.000 1.136 418 R CA 1.702 57.574 56.100 -0.379 0.000 0.959 418 R CB -0.348 29.807 30.300 -0.241 0.000 0.856 418 R HN 0.531 nan 8.270 nan 0.000 0.437 419 S N -0.030 115.451 115.700 -0.366 0.000 2.607 419 S HA -0.015 4.458 4.470 0.004 0.000 0.224 419 S C 1.586 175.964 174.600 -0.371 0.000 0.969 419 S CA 0.413 58.438 58.200 -0.290 0.000 0.927 419 S CB 0.130 63.223 63.200 -0.179 0.000 0.772 419 S HN 0.099 nan 8.310 nan 0.000 0.533 420 L N 1.133 122.022 121.223 -0.555 0.000 2.529 420 L HA 0.367 4.709 4.340 0.004 0.000 0.223 420 L C 2.122 178.687 176.870 -0.508 0.000 1.113 420 L CA 0.846 55.353 54.840 -0.554 0.000 0.861 420 L CB -0.410 41.175 42.059 -0.790 0.000 1.012 420 L HN 0.222 nan 8.230 nan 0.000 0.461 421 K N -1.847 118.151 120.400 -0.669 0.000 2.026 421 K HA -0.153 4.169 4.320 0.004 0.000 0.208 421 K C 1.750 178.191 176.600 -0.264 0.000 1.048 421 K CA 1.724 57.401 56.287 -1.017 0.000 0.929 421 K CB -0.264 31.519 32.500 -1.196 0.000 0.713 421 K HN 0.274 nan 8.250 nan 0.000 0.439 422 Y N -0.879 119.338 120.300 -0.139 0.000 2.458 422 Y HA 0.158 4.710 4.550 0.004 0.000 0.254 422 Y C 0.905 176.808 175.900 0.006 0.000 1.120 422 Y CA -0.567 57.555 58.100 0.037 0.000 1.282 422 Y CB 0.356 38.845 38.460 0.048 0.000 1.109 422 Y HN 0.163 nan 8.280 nan 0.000 0.526 423 N N 0.542 119.204 118.700 -0.064 0.000 2.703 423 N HA 0.241 4.984 4.740 0.004 0.000 0.283 423 N C -3.234 172.239 175.510 -0.062 0.000 1.851 423 N CA -1.986 51.037 53.050 -0.045 0.000 0.826 423 N CB 0.905 39.370 38.487 -0.037 0.000 1.239 423 N HN 0.145 nan 8.380 nan 0.000 0.495 424 P HA 0.216 nan 4.420 nan 0.000 0.276 424 P C -0.165 177.131 177.300 -0.007 0.000 1.261 424 P CA -0.390 62.691 63.100 -0.032 0.000 0.800 424 P CB 1.322 33.019 31.700 -0.005 0.000 1.066 425 V N -2.449 117.477 119.914 0.020 0.000 3.103 425 V HA 0.452 4.575 4.120 0.004 0.000 0.318 425 V C -0.062 176.060 176.094 0.047 0.000 1.114 425 V CA -1.014 61.281 62.300 -0.008 0.000 1.020 425 V CB 1.525 33.347 31.823 -0.001 0.000 1.085 425 V HN 0.192 nan 8.190 nan 0.000 0.446 426 V N 3.141 123.052 119.914 -0.005 0.000 2.287 426 V HA 0.128 4.250 4.120 0.004 0.000 0.246 426 V C 1.243 177.571 176.094 0.390 0.000 1.165 426 V CA 0.501 62.921 62.300 0.200 0.000 1.088 426 V CB -0.441 31.467 31.823 0.142 0.000 1.242 426 V HN 0.897 nan 8.190 nan 0.000 0.497 427 I N -0.058 120.710 120.570 0.329 0.000 2.617 427 I HA 0.221 4.394 4.170 0.004 0.000 0.256 427 I C 0.222 176.521 176.117 0.303 0.000 1.167 427 I CA 1.013 62.505 61.300 0.321 0.000 1.469 427 I CB -0.109 38.032 38.000 0.234 0.000 1.098 427 I HN 0.346 nan 8.210 nan 0.000 0.436 428 D N 0.536 121.111 120.400 0.291 0.000 2.819 428 D HA 0.583 5.226 4.640 0.004 0.000 0.232 428 D C -0.953 175.483 176.300 0.227 0.000 1.160 428 D CA -0.151 53.925 54.000 0.126 0.000 0.858 428 D CB 2.417 43.239 40.800 0.038 0.000 1.610 428 D HN 0.158 nan 8.370 nan 0.000 0.481 429 F N -1.751 118.171 119.950 -0.047 0.000 2.678 429 F HA 0.545 5.074 4.527 0.004 0.000 0.308 429 F C -0.578 175.147 175.800 -0.124 0.000 1.118 429 F CA -1.117 56.827 58.000 -0.094 0.000 0.959 429 F CB 1.256 40.250 39.000 -0.010 0.000 1.305 429 F HN -0.061 nan 8.300 nan 0.000 0.443 430 E N 3.288 123.494 120.200 0.010 0.000 2.266 430 E HA 0.609 4.961 4.350 0.004 0.000 0.277 430 E C -0.627 176.034 176.600 0.101 0.000 1.018 430 E CA -0.930 55.451 56.400 -0.031 0.000 0.840 430 E CB 1.896 31.543 29.700 -0.089 0.000 1.082 430 E HN 0.745 nan 8.360 nan 0.000 0.395 431 M N 0.292 119.936 119.600 0.073 0.000 2.575 431 M HA 0.487 4.970 4.480 0.004 0.000 0.284 431 M C -1.329 175.006 176.300 0.057 0.000 1.253 431 M CA -0.888 54.468 55.300 0.094 0.000 0.861 431 M CB 2.282 35.074 32.600 0.320 0.000 1.733 431 M HN 0.275 nan 8.290 nan 0.000 0.462 432 Q N 0.696 120.456 119.800 -0.066 0.000 2.433 432 Q HA 0.633 4.976 4.340 0.004 0.000 0.279 432 Q C -2.704 173.390 176.000 0.156 0.000 1.105 432 Q CA -1.991 53.839 55.803 0.045 0.000 0.815 432 Q CB 2.781 31.476 28.738 -0.072 0.000 1.403 432 Q HN 0.435 nan 8.270 nan 0.000 0.435 433 P HA -0.066 nan 4.420 nan 0.000 0.265 433 P C 0.490 177.679 177.300 -0.185 0.000 1.193 433 P CA 0.095 62.980 63.100 -0.359 0.000 0.765 433 P CB 0.436 31.874 31.700 -0.436 0.000 0.823 434 I N 4.203 124.715 120.570 -0.096 0.000 2.181 434 I HA -0.319 3.854 4.170 0.004 0.000 0.247 434 I C 1.989 178.079 176.117 -0.045 0.000 1.081 434 I CA 2.110 63.434 61.300 0.040 0.000 1.340 434 I CB -0.898 37.166 38.000 0.107 0.000 1.036 434 I HN 0.536 nan 8.210 nan 0.000 0.417 435 H N -1.187 117.920 119.070 0.062 0.000 2.491 435 H HA 0.019 4.578 4.556 0.004 0.000 0.290 435 H C 1.740 177.073 175.328 0.008 0.000 1.050 435 H CA 1.124 57.186 56.048 0.023 0.000 1.309 435 H CB -0.709 29.069 29.762 0.026 0.000 1.392 435 H HN 0.370 nan 8.280 nan 0.000 0.554 436 E N 0.785 120.893 120.200 -0.153 0.000 2.204 436 E HA -0.109 4.244 4.350 0.004 0.000 0.195 436 E C 2.240 178.890 176.600 0.082 0.000 0.990 436 E CA 0.874 57.319 56.400 0.075 0.000 0.821 436 E CB -0.244 29.584 29.700 0.214 0.000 0.750 436 E HN 0.470 nan 8.360 nan 0.000 0.477 437 V N 1.139 120.916 119.914 -0.229 0.000 2.626 437 V HA -0.172 3.951 4.120 0.004 0.000 0.252 437 V C 2.138 178.134 176.094 -0.163 0.000 1.067 437 V CA 0.925 62.997 62.300 -0.381 0.000 1.081 437 V CB -0.252 30.929 31.823 -1.071 0.000 0.686 437 V HN 0.218 nan 8.190 nan 0.000 0.468 438 L N -0.267 120.873 121.223 -0.137 0.000 2.265 438 L HA -0.116 4.227 4.340 0.004 0.000 0.215 438 L C 2.581 179.379 176.870 -0.119 0.000 1.117 438 L CA 1.484 56.262 54.840 -0.104 0.000 0.782 438 L CB -0.682 41.336 42.059 -0.068 0.000 0.914 438 L HN 0.275 nan 8.230 nan 0.000 0.441 439 R N -0.616 119.772 120.500 -0.186 0.000 2.316 439 R HA -0.084 4.259 4.340 0.004 0.000 0.202 439 R C 0.802 176.796 176.300 -0.509 0.000 1.029 439 R CA 0.777 56.654 56.100 -0.373 0.000 1.018 439 R CB 0.144 30.145 30.300 -0.498 0.000 0.888 439 R HN 0.486 nan 8.270 nan 0.000 0.471 440 H N -0.989 118.075 119.070 -0.010 0.000 2.885 440 H HA 0.093 4.652 4.556 0.004 0.000 0.254 440 H C 0.039 175.369 175.328 0.003 0.000 1.185 440 H CA 0.178 56.233 56.048 0.012 0.000 1.029 440 H CB 0.770 30.556 29.762 0.041 0.000 1.743 440 H HN 0.149 nan 8.280 nan 0.000 0.632 441 T N -0.786 113.796 114.554 0.046 0.000 2.881 441 T HA 0.192 4.544 4.350 0.004 0.000 0.278 441 T C 1.575 176.289 174.700 0.025 0.000 0.982 441 T CA -0.081 62.030 62.100 0.019 0.000 0.989 441 T CB 1.854 70.693 68.868 -0.047 0.000 1.058 441 T HN 0.130 nan 8.240 nan 0.000 0.529 442 S N 0.512 116.222 115.700 0.017 0.000 2.562 442 S HA 0.071 4.543 4.470 0.004 0.000 0.221 442 S C 1.779 176.370 174.600 -0.015 0.000 0.975 442 S CA -0.131 58.079 58.200 0.016 0.000 0.918 442 S CB -0.812 62.391 63.200 0.005 0.000 0.772 442 S HN 0.659 nan 8.310 nan 0.000 0.531 443 L N 1.356 122.559 121.223 -0.033 0.000 2.465 443 L HA 0.237 4.579 4.340 0.004 0.000 0.224 443 L C 1.754 178.607 176.870 -0.028 0.000 1.145 443 L CA 0.360 55.177 54.840 -0.038 0.000 0.834 443 L CB -1.567 40.461 42.059 -0.053 0.000 0.944 443 L HN 0.623 nan 8.230 nan 0.000 0.451 444 G N -0.027 108.762 108.800 -0.019 0.000 2.593 444 G HA2 -0.228 3.735 3.960 0.004 0.000 0.237 444 G HA3 -0.228 3.735 3.960 0.004 0.000 0.237 444 G C -2.420 172.463 174.900 -0.028 0.000 1.312 444 G CA -0.791 44.300 45.100 -0.014 0.000 0.896 444 G HN 0.109 nan 8.290 nan 0.000 0.574 445 P HA 0.311 nan 4.420 nan 0.000 0.258 445 P C -0.047 177.231 177.300 -0.037 0.000 1.172 445 P CA 0.217 63.297 63.100 -0.033 0.000 0.762 445 P CB 0.396 32.081 31.700 -0.024 0.000 0.764 446 L N 4.152 125.348 121.223 -0.046 0.000 2.669 446 L HA 0.168 4.511 4.340 0.004 0.000 0.273 446 L C 0.781 177.623 176.870 -0.047 0.000 1.441 446 L CA 0.314 55.125 54.840 -0.048 0.000 0.745 446 L CB 0.349 42.373 42.059 -0.060 0.000 1.044 446 L HN 0.225 nan 8.230 nan 0.000 0.523 447 E N -0.131 120.045 120.200 -0.040 0.000 2.307 447 E HA 0.232 4.585 4.350 0.004 0.000 0.195 447 E C 1.695 178.269 176.600 -0.044 0.000 0.975 447 E CA 0.884 57.258 56.400 -0.042 0.000 0.878 447 E CB 0.693 30.369 29.700 -0.040 0.000 0.845 447 E HN 0.487 nan 8.360 nan 0.000 0.488 448 A N 1.211 124.010 122.820 -0.036 0.000 2.021 448 A HA -0.039 4.284 4.320 0.004 0.000 0.216 448 A C 2.013 179.578 177.584 -0.032 0.000 1.163 448 A CA 0.788 52.803 52.037 -0.037 0.000 0.676 448 A CB -0.076 18.910 19.000 -0.023 0.000 0.818 448 A HN 0.015 nan 8.150 nan 0.000 0.453 449 K N -0.467 119.929 120.400 -0.008 0.000 2.097 449 K HA -0.065 4.257 4.320 0.004 0.000 0.205 449 K C 2.308 178.906 176.600 -0.003 0.000 1.050 449 K CA 1.198 57.508 56.287 0.037 0.000 0.938 449 K CB -0.118 32.385 32.500 0.006 0.000 0.718 449 K HN 0.397 nan 8.250 nan 0.000 0.442 450 R N 0.863 121.342 120.500 -0.035 0.000 2.073 450 R HA -0.222 4.120 4.340 0.004 0.000 0.234 450 R C 2.428 178.670 176.300 -0.096 0.000 1.134 450 R CA 1.909 57.987 56.100 -0.036 0.000 0.952 450 R CB -0.096 30.186 30.300 -0.030 0.000 0.850 450 R HN 0.099 nan 8.270 nan 0.000 0.433 451 Q N 0.897 120.630 119.800 -0.112 0.000 2.045 451 Q HA -0.207 4.136 4.340 0.004 0.000 0.206 451 Q C 1.550 177.432 176.000 -0.197 0.000 0.991 451 Q CA 2.317 58.029 55.803 -0.153 0.000 0.851 451 Q CB -0.361 28.304 28.738 -0.122 0.000 0.911 451 Q HN 0.301 nan 8.270 nan 0.000 0.418 452 N N 0.040 118.611 118.700 -0.214 0.000 2.120 452 N HA -0.136 4.607 4.740 0.004 0.000 0.188 452 N C 1.720 177.023 175.510 -0.346 0.000 1.024 452 N CA 1.258 54.108 53.050 -0.334 0.000 0.852 452 N CB -0.474 37.607 38.487 -0.677 0.000 1.003 452 N HN 0.300 nan 8.380 nan 0.000 0.424 453 L N 0.910 122.014 121.223 -0.198 0.000 2.042 453 L HA -0.148 4.195 4.340 0.004 0.000 0.210 453 L C 2.600 179.493 176.870 0.038 0.000 1.076 453 L CA 1.216 56.091 54.840 0.059 0.000 0.749 453 L CB -0.137 41.998 42.059 0.128 0.000 0.893 453 L HN 0.175 nan 8.230 nan 0.000 0.432 454 R N -0.122 120.277 120.500 -0.168 0.000 2.073 454 R HA -0.239 4.104 4.340 0.004 0.000 0.234 454 R C 2.485 178.710 176.300 -0.126 0.000 1.134 454 R CA 1.739 57.612 56.100 -0.377 0.000 0.952 454 R CB -0.240 29.654 30.300 -0.676 0.000 0.850 454 R HN 0.251 nan 8.270 nan 0.000 0.433 455 R N -0.046 120.378 120.500 -0.128 0.000 2.091 455 R HA -0.137 4.206 4.340 0.004 0.000 0.238 455 R C 2.066 178.425 176.300 0.099 0.000 1.136 455 R CA 1.671 57.705 56.100 -0.109 0.000 0.959 455 R CB -0.321 29.772 30.300 -0.344 0.000 0.856 455 R HN 0.330 nan 8.270 nan 0.000 0.437 456 A N 1.018 124.003 122.820 0.276 0.000 1.873 456 A HA -0.153 4.170 4.320 0.004 0.000 0.215 456 A C 2.046 179.893 177.584 0.439 0.000 1.186 456 A CA 1.180 53.516 52.037 0.500 0.000 0.616 456 A CB -0.632 18.606 19.000 0.398 0.000 0.823 456 A HN 0.381 nan 8.150 nan 0.000 0.442 457 L N 0.219 121.616 121.223 0.291 0.000 2.042 457 L HA -0.190 4.153 4.340 0.004 0.000 0.210 457 L C 1.691 178.732 176.870 0.286 0.000 1.076 457 L CA 2.461 57.471 54.840 0.283 0.000 0.749 457 L CB -0.687 41.524 42.059 0.253 0.000 0.893 457 L HN 0.350 nan 8.230 nan 0.000 0.432 458 D N -0.780 119.738 120.400 0.197 0.000 2.116 458 D HA -0.288 4.355 4.640 0.004 0.000 0.193 458 D C 2.068 178.459 176.300 0.151 0.000 0.998 458 D CA 1.710 55.797 54.000 0.146 0.000 0.836 458 D CB -0.121 40.719 40.800 0.065 0.000 0.951 458 D HN 0.564 nan 8.370 nan 0.000 0.449 459 Q N -0.967 118.935 119.800 0.170 0.000 2.046 459 Q HA -0.189 4.153 4.340 0.004 0.000 0.200 459 Q C 2.205 178.309 176.000 0.173 0.000 0.975 459 Q CA 0.914 56.772 55.803 0.092 0.000 0.836 459 Q CB -0.260 28.436 28.738 -0.070 0.000 0.896 459 Q HN 0.348 nan 8.270 nan 0.000 0.428 460 Y N 0.591 121.040 120.300 0.249 0.000 2.193 460 Y HA -0.237 4.316 4.550 0.004 0.000 0.285 460 Y C 1.617 177.613 175.900 0.161 0.000 1.166 460 Y CA 1.750 60.013 58.100 0.272 0.000 1.181 460 Y CB 0.074 38.715 38.460 0.301 0.000 0.976 460 Y HN 0.143 nan 8.280 nan 0.000 0.520 461 L N -0.753 120.647 121.223 0.295 0.000 2.307 461 L HA -0.051 4.292 4.340 0.004 0.000 0.211 461 L C 0.555 177.475 176.870 0.083 0.000 1.099 461 L CA -0.097 54.859 54.840 0.194 0.000 0.816 461 L CB -0.171 42.039 42.059 0.252 0.000 0.952 461 L HN 0.252 nan 8.230 nan 0.000 0.455 462 M N 0.000 119.643 119.600 0.071 0.000 2.572 462 M HA 0.000 4.483 4.480 0.004 0.000 0.227 462 M CA 0.000 55.316 55.300 0.027 0.000 0.988 462 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 462 M HN 0.000 nan 8.290 nan 0.000 0.411