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 1gc0_1_D DATA FIRST_RESID 7 DATA SEQUENCE LPGFATRAIH HGYDPQDHGG ALVPPVYQTA TFTFPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNPT LNLLEARMAS LEGGEAGLAL ASGMGAITST LWTLLRPGDE DATA SEQUENCE VLLGNTLYGC TFAFLHHGIG EFGVKLRHVD MADLQALEAA MTPATRVIYF DATA SEQUENCE ESPANPNMHM ADIAGVAKIA RKHGATVVVD NTYCTPYLQR PLELGADLVV DATA SEQUENCE HSATXYLSGH GDITAGIVVG SQALVDRIRL QGLKDMTGAV LSPHDAALLM DATA SEQUENCE RGIKTLNLRM DRHCANAQVL AEFLARQPQV ELIHYPGXXX XXXXXXXXXX DATA SEQUENCE XXQPGGMIAF ELKGGIGAGR RFMNALQLFS RAVSLGDAES LAQHPASMTH DATA SEQUENCE SSYTPEERAH YGISEGLVRL SVGLEDIDDL LADVQQALKA SA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.897 176.870 0.045 0.000 1.165 7 L CA 0.000 54.862 54.840 0.037 0.000 0.813 7 L CB 0.000 42.079 42.059 0.033 0.000 0.961 8 P HA 0.373 nan 4.420 nan 0.000 0.269 8 P C 0.228 177.572 177.300 0.073 0.000 1.217 8 P CA 0.011 63.145 63.100 0.058 0.000 0.783 8 P CB 0.540 32.278 31.700 0.064 0.000 0.898 9 G N -0.066 108.788 108.800 0.090 0.000 2.636 9 G HA2 0.021 4.061 3.960 0.133 0.000 0.246 9 G HA3 0.021 4.061 3.960 0.133 0.000 0.246 9 G C 0.476 175.476 174.900 0.167 0.000 1.216 9 G CA -0.538 44.641 45.100 0.133 0.000 0.854 9 G HN 0.522 nan 8.290 nan 0.000 0.572 10 F N 1.836 121.832 119.950 0.077 0.000 2.065 10 F HA -0.199 4.407 4.527 0.133 0.000 0.298 10 F C 2.719 178.565 175.800 0.076 0.000 1.112 10 F CA 2.593 60.646 58.000 0.088 0.000 1.212 10 F CB -0.069 39.021 39.000 0.149 0.000 0.975 10 F HN 0.413 nan 8.300 nan 0.000 0.476 11 A N -0.712 122.317 122.820 0.349 0.000 1.933 11 A HA -0.187 4.213 4.320 0.133 0.000 0.218 11 A C 2.145 179.786 177.584 0.096 0.000 1.175 11 A CA 2.274 54.432 52.037 0.202 0.000 0.628 11 A CB -1.403 17.700 19.000 0.171 0.000 0.814 11 A HN 0.468 nan 8.150 nan 0.000 0.444 12 T N -0.300 114.324 114.554 0.117 0.000 2.708 12 T HA -0.136 4.294 4.350 0.133 0.000 0.266 12 T C 2.054 176.836 174.700 0.136 0.000 1.037 12 T CA 1.581 63.773 62.100 0.154 0.000 1.146 12 T CB -0.232 68.716 68.868 0.134 0.000 0.865 12 T HN 0.530 nan 8.240 nan 0.000 0.435 13 R N 1.019 121.544 120.500 0.042 0.000 2.115 13 R HA 0.114 4.534 4.340 0.133 0.000 0.230 13 R C 2.713 178.976 176.300 -0.063 0.000 1.111 13 R CA 1.079 57.187 56.100 0.014 0.000 0.976 13 R CB -0.380 29.862 30.300 -0.097 0.000 0.870 13 R HN 0.340 nan 8.270 nan 0.000 0.445 14 A N 0.527 123.234 122.820 -0.188 0.000 2.121 14 A HA -0.065 4.335 4.320 0.133 0.000 0.218 14 A C 1.892 179.410 177.584 -0.109 0.000 1.154 14 A CA 1.066 52.984 52.037 -0.197 0.000 0.679 14 A CB -0.207 18.661 19.000 -0.221 0.000 0.795 14 A HN 0.209 nan 8.150 nan 0.000 0.458 15 I N -2.823 117.690 120.570 -0.094 0.000 3.339 15 I HA 0.059 4.308 4.170 0.133 0.000 0.285 15 I C 1.914 177.848 176.117 -0.305 0.000 1.201 15 I CA 0.425 61.598 61.300 -0.212 0.000 1.434 15 I CB 0.041 37.877 38.000 -0.272 0.000 1.152 15 I HN 0.319 nan 8.210 nan 0.000 0.443 16 H N -1.731 117.362 119.070 0.038 0.000 2.927 16 H HA 0.165 4.803 4.556 0.135 0.000 0.255 16 H C 0.244 175.617 175.328 0.076 0.000 0.974 16 H CA -0.175 55.915 56.048 0.070 0.000 1.199 16 H CB 0.078 29.875 29.762 0.059 0.000 1.447 16 H HN 0.190 nan 8.280 nan 0.000 0.467 17 H N 0.867 120.005 119.070 0.113 0.000 3.167 17 H HA 0.105 4.740 4.556 0.132 0.000 0.306 17 H C 1.361 176.734 175.328 0.075 0.000 0.965 17 H CA 1.783 57.870 56.048 0.065 0.000 1.408 17 H CB 0.044 29.805 29.762 -0.001 0.000 1.406 17 H HN 0.691 nan 8.280 nan 0.000 0.576 18 G N 3.115 111.569 108.800 -0.577 0.000 2.199 18 G HA2 -0.305 3.735 3.960 0.133 0.000 0.254 18 G HA3 -0.305 3.735 3.960 0.133 0.000 0.254 18 G C -0.152 174.747 174.900 -0.001 0.000 0.982 18 G CA 0.382 45.304 45.100 -0.298 0.000 0.632 18 G HN 0.763 nan 8.290 nan 0.000 0.529 19 Y N 1.065 121.321 120.300 -0.074 0.000 2.393 19 Y HA 0.604 5.238 4.550 0.141 0.000 0.341 19 Y C -1.180 174.744 175.900 0.038 0.000 0.988 19 Y CA -0.991 57.113 58.100 0.005 0.000 1.078 19 Y CB 2.155 40.621 38.460 0.011 0.000 1.203 19 Y HN 0.059 nan 8.280 nan 0.000 0.453 20 D N 7.534 127.524 120.400 -0.684 0.000 2.686 20 D HA 0.333 5.053 4.640 0.133 0.000 0.249 20 D C -2.295 173.547 176.300 -0.763 0.000 1.260 20 D CA -2.481 51.202 54.000 -0.528 0.000 0.910 20 D CB 2.533 43.181 40.800 -0.255 0.000 1.323 20 D HN 0.268 nan 8.370 nan 0.000 0.561 21 P HA -0.185 nan 4.420 nan 0.000 0.217 21 P C 1.076 178.305 177.300 -0.119 0.000 1.151 21 P CA 1.146 64.086 63.100 -0.266 0.000 0.849 21 P CB 0.376 32.057 31.700 -0.031 0.000 0.787 22 Q N -0.816 118.903 119.800 -0.134 0.000 2.364 22 Q HA -0.111 4.308 4.340 0.133 0.000 0.207 22 Q C 1.088 177.018 176.000 -0.116 0.000 0.970 22 Q CA 1.273 57.023 55.803 -0.089 0.000 0.888 22 Q CB -0.903 27.787 28.738 -0.080 0.000 0.951 22 Q HN 0.391 nan 8.270 nan 0.000 0.469 23 D N -0.782 119.507 120.400 -0.185 0.000 2.340 23 D HA -0.025 4.695 4.640 0.133 0.000 0.220 23 D C 0.021 175.987 176.300 -0.558 0.000 1.039 23 D CA 0.524 54.333 54.000 -0.319 0.000 0.866 23 D CB 0.295 40.891 40.800 -0.341 0.000 0.913 23 D HN 0.246 nan 8.370 nan 0.000 0.523 24 H N -1.155 117.935 119.070 0.034 0.000 2.716 24 H HA 0.321 4.959 4.556 0.137 0.000 0.230 24 H C 1.013 176.401 175.328 0.100 0.000 1.401 24 H CA 0.021 56.149 56.048 0.133 0.000 1.168 24 H CB 0.653 30.585 29.762 0.283 0.000 1.935 24 H HN 0.066 nan 8.280 nan 0.000 0.538 25 G N 0.710 109.568 108.800 0.097 0.000 2.187 25 G HA2 -0.325 3.714 3.960 0.133 0.000 0.261 25 G HA3 -0.325 3.714 3.960 0.133 0.000 0.261 25 G C 1.287 176.229 174.900 0.070 0.000 1.000 25 G CA 0.778 45.922 45.100 0.073 0.000 0.718 25 G HN 1.068 nan 8.290 nan 0.000 0.519 26 G N -1.687 107.156 108.800 0.072 0.000 2.159 26 G HA2 0.170 4.209 3.960 0.133 0.000 0.256 26 G HA3 0.170 4.209 3.960 0.133 0.000 0.256 26 G C 0.818 175.781 174.900 0.105 0.000 0.977 26 G CA 1.121 46.258 45.100 0.062 0.000 0.652 26 G HN 2.322 nan 8.290 nan 0.000 0.531 27 A N -0.146 122.771 122.820 0.162 0.000 2.524 27 A HA 0.591 4.991 4.320 0.133 0.000 0.250 27 A C 1.504 179.234 177.584 0.243 0.000 1.078 27 A CA 0.760 52.902 52.037 0.176 0.000 0.761 27 A CB 0.384 19.493 19.000 0.182 0.000 1.012 27 A HN 1.295 nan 8.150 nan 0.000 0.500 28 L N 4.379 125.696 121.223 0.158 0.000 2.056 28 L HA 0.013 4.433 4.340 0.133 0.000 0.207 28 L C 0.738 177.693 176.870 0.142 0.000 1.078 28 L CA 1.858 56.800 54.840 0.169 0.000 0.749 28 L CB -0.189 41.924 42.059 0.090 0.000 0.901 28 L HN 0.434 nan 8.230 nan 0.000 0.433 29 V N 1.094 121.023 119.914 0.025 0.000 2.427 29 V HA 0.350 4.550 4.120 0.133 0.000 0.286 29 V C -2.135 173.834 176.094 -0.208 0.000 1.034 29 V CA -1.658 60.565 62.300 -0.129 0.000 0.893 29 V CB 0.854 32.612 31.823 -0.107 0.000 0.982 29 V HN 0.131 nan 8.190 nan 0.000 0.452 30 P HA 0.140 nan 4.420 nan 0.000 0.264 30 P C -2.364 174.809 177.300 -0.212 0.000 1.193 30 P CA -0.644 62.121 63.100 -0.559 0.000 0.763 30 P CB -0.173 31.017 31.700 -0.849 0.000 0.810 31 P HA 0.013 nan 4.420 nan 0.000 0.272 31 P C -0.747 176.508 177.300 -0.075 0.000 1.223 31 P CA 0.104 63.150 63.100 -0.089 0.000 0.784 31 P CB 0.544 32.182 31.700 -0.103 0.000 0.923 32 V N 3.605 123.463 119.914 -0.094 0.000 2.385 32 V HA 0.045 4.245 4.120 0.133 0.000 0.269 32 V C 0.092 176.157 176.094 -0.049 0.000 1.043 32 V CA -0.229 62.061 62.300 -0.018 0.000 0.906 32 V CB -0.568 31.245 31.823 -0.017 0.000 0.995 32 V HN 0.385 nan 8.190 nan 0.000 0.467 33 Y N 3.277 123.592 120.300 0.025 0.000 2.623 33 Y HA 0.252 4.882 4.550 0.134 0.000 0.341 33 Y C 1.062 176.980 175.900 0.029 0.000 1.292 33 Y CA -0.213 57.920 58.100 0.056 0.000 1.840 33 Y CB 0.027 38.592 38.460 0.174 0.000 1.865 33 Y HN 0.618 nan 8.280 nan 0.000 0.440 34 Q N 2.066 121.896 119.800 0.051 0.000 2.837 34 Q HA 0.153 4.573 4.340 0.133 0.000 0.235 34 Q C -0.450 175.538 176.000 -0.019 0.000 1.348 34 Q CA 0.042 55.866 55.803 0.035 0.000 0.990 34 Q CB 0.055 28.803 28.738 0.017 0.000 1.570 34 Q HN 0.410 nan 8.270 nan 0.000 0.575 35 T N 0.052 114.589 114.554 -0.029 0.000 2.952 35 T HA 0.661 5.090 4.350 0.133 0.000 0.305 35 T C 0.319 174.960 174.700 -0.098 0.000 1.064 35 T CA 0.052 62.071 62.100 -0.135 0.000 1.008 35 T CB 1.211 69.878 68.868 -0.335 0.000 1.078 35 T HN 0.356 nan 8.240 nan 0.000 0.459 36 A N 3.453 126.232 122.820 -0.068 0.000 2.016 36 A HA 0.356 4.755 4.320 0.133 0.000 0.217 36 A C 1.000 178.595 177.584 0.019 0.000 1.162 36 A CA 0.892 52.928 52.037 -0.002 0.000 0.662 36 A CB -0.178 18.824 19.000 0.004 0.000 0.812 36 A HN 0.782 nan 8.150 nan 0.000 0.450 37 T N -1.641 112.869 114.554 -0.073 0.000 2.901 37 T HA 0.667 5.096 4.350 0.133 0.000 0.293 37 T C -1.113 173.478 174.700 -0.182 0.000 1.084 37 T CA -0.368 61.736 62.100 0.006 0.000 1.008 37 T CB 1.444 70.338 68.868 0.044 0.000 1.170 37 T HN 0.061 nan 8.240 nan 0.000 0.509 38 F N 0.911 120.892 119.950 0.052 0.000 2.593 38 F HA 0.536 5.143 4.527 0.133 0.000 0.320 38 F C 1.082 176.917 175.800 0.059 0.000 1.060 38 F CA -1.006 57.025 58.000 0.052 0.000 0.940 38 F CB 1.339 40.353 39.000 0.024 0.000 1.268 38 F HN 0.658 nan 8.300 nan 0.000 0.475 39 T N -0.980 113.722 114.554 0.247 0.000 2.937 39 T HA 0.119 4.548 4.350 0.133 0.000 0.316 39 T C -0.369 174.453 174.700 0.203 0.000 1.079 39 T CA -0.314 61.902 62.100 0.192 0.000 1.131 39 T CB 0.198 69.157 68.868 0.152 0.000 1.000 39 T HN 0.357 nan 8.240 nan 0.000 0.549 40 F N 5.056 125.052 119.950 0.076 0.000 2.484 40 F HA 0.355 4.961 4.527 0.133 0.000 0.360 40 F C -0.771 175.054 175.800 0.042 0.000 1.101 40 F CA -1.788 56.245 58.000 0.056 0.000 1.251 40 F CB 0.050 39.074 39.000 0.040 0.000 1.132 40 F HN 0.628 nan 8.300 nan 0.000 0.570 64 N N 1.563 120.065 118.700 -0.329 0.000 2.408 64 N HA 0.472 5.292 4.740 0.133 0.000 0.257 64 N C -1.811 173.573 175.510 -0.211 0.000 1.064 64 N CA -2.148 50.801 53.050 -0.169 0.000 0.952 64 N CB 1.170 39.735 38.487 0.129 0.000 1.093 64 N HN 0.313 nan 8.380 nan 0.000 0.490 65 P HA -0.138 nan 4.420 nan 0.000 0.217 65 P C 0.730 177.926 177.300 -0.172 0.000 1.148 65 P CA 1.285 64.171 63.100 -0.357 0.000 0.828 65 P CB 0.263 31.532 31.700 -0.719 0.000 0.783 66 T N -0.413 114.099 114.554 -0.069 0.000 2.737 66 T HA -0.055 4.374 4.350 0.133 0.000 0.265 66 T C 1.658 176.350 174.700 -0.014 0.000 1.038 66 T CA 0.856 62.961 62.100 0.009 0.000 1.144 66 T CB -0.625 68.306 68.868 0.106 0.000 0.866 66 T HN -0.029 nan 8.240 nan 0.000 0.434 67 L N 1.736 122.957 121.223 -0.003 0.000 2.109 67 L HA -0.006 4.414 4.340 0.133 0.000 0.207 67 L C 2.312 179.168 176.870 -0.024 0.000 1.086 67 L CA 1.429 56.265 54.840 -0.007 0.000 0.760 67 L CB -1.379 40.684 42.059 0.007 0.000 0.910 67 L HN 0.272 nan 8.230 nan 0.000 0.437 68 N N 0.276 118.948 118.700 -0.047 0.000 2.104 68 N HA -0.203 4.617 4.740 0.133 0.000 0.190 68 N C 1.854 177.353 175.510 -0.019 0.000 1.024 68 N CA 1.028 54.051 53.050 -0.045 0.000 0.853 68 N CB -0.377 38.064 38.487 -0.077 0.000 1.008 68 N HN 0.181 nan 8.380 nan 0.000 0.424 69 L N 1.048 122.258 121.223 -0.022 0.000 2.017 69 L HA -0.049 4.371 4.340 0.133 0.000 0.208 69 L C 2.114 178.984 176.870 0.001 0.000 1.073 69 L CA 1.198 56.036 54.840 -0.002 0.000 0.745 69 L CB -0.954 41.089 42.059 -0.025 0.000 0.894 69 L HN 0.110 nan 8.230 nan 0.000 0.432 70 L N -0.236 120.975 121.223 -0.019 0.000 2.012 70 L HA -0.226 4.194 4.340 0.133 0.000 0.210 70 L C 2.329 179.195 176.870 -0.006 0.000 1.073 70 L CA 1.945 56.772 54.840 -0.020 0.000 0.748 70 L CB -0.795 41.249 42.059 -0.025 0.000 0.891 70 L HN 0.426 nan 8.230 nan 0.000 0.431 71 E N -0.274 119.926 120.200 -0.000 0.000 2.077 71 E HA -0.205 4.225 4.350 0.133 0.000 0.193 71 E C 2.194 178.807 176.600 0.022 0.000 0.989 71 E CA 1.225 57.629 56.400 0.007 0.000 0.800 71 E CB -0.383 29.319 29.700 0.003 0.000 0.746 71 E HN 0.682 nan 8.360 nan 0.000 0.452 72 A N 1.352 124.200 122.820 0.047 0.000 1.898 72 A HA -0.197 4.203 4.320 0.133 0.000 0.216 72 A C 2.105 179.778 177.584 0.149 0.000 1.181 72 A CA 1.558 53.659 52.037 0.107 0.000 0.620 72 A CB -0.417 18.662 19.000 0.131 0.000 0.819 72 A HN 0.073 nan 8.150 nan 0.000 0.442 73 R N -1.652 118.928 120.500 0.133 0.000 2.075 73 R HA -0.109 4.311 4.340 0.133 0.000 0.232 73 R C 2.080 178.344 176.300 -0.060 0.000 1.126 73 R CA 1.878 58.027 56.100 0.081 0.000 0.963 73 R CB -0.287 30.040 30.300 0.045 0.000 0.858 73 R HN 0.419 nan 8.270 nan 0.000 0.435 74 M N 0.131 119.704 119.600 -0.045 0.000 2.229 74 M HA 0.008 4.568 4.480 0.133 0.000 0.264 74 M C 1.934 178.202 176.300 -0.053 0.000 1.063 74 M CA 1.667 56.929 55.300 -0.063 0.000 1.114 74 M CB -0.090 32.483 32.600 -0.045 0.000 1.387 74 M HN 0.280 nan 8.290 nan 0.000 0.420 75 A N -1.595 121.200 122.820 -0.040 0.000 1.902 75 A HA -0.158 4.241 4.320 0.133 0.000 0.217 75 A C 2.294 179.819 177.584 -0.097 0.000 1.181 75 A CA 2.088 54.103 52.037 -0.038 0.000 0.623 75 A CB -1.287 17.704 19.000 -0.015 0.000 0.818 75 A HN 0.519 nan 8.150 nan 0.000 0.443 76 S N -0.285 115.288 115.700 -0.212 0.000 2.359 76 S HA -0.128 4.422 4.470 0.133 0.000 0.224 76 S C 1.941 176.403 174.600 -0.229 0.000 1.035 76 S CA 1.578 59.561 58.200 -0.362 0.000 1.018 76 S CB -0.530 62.148 63.200 -0.869 0.000 0.876 76 S HN 0.485 nan 8.310 nan 0.000 0.448 77 L N 0.846 121.938 121.223 -0.219 0.000 2.131 77 L HA -0.007 4.413 4.340 0.133 0.000 0.210 77 L C 2.475 179.375 176.870 0.050 0.000 1.092 77 L CA 1.126 55.862 54.840 -0.173 0.000 0.759 77 L CB -0.437 41.467 42.059 -0.259 0.000 0.903 77 L HN 0.311 nan 8.230 nan 0.000 0.435 78 E N 0.041 120.260 120.200 0.031 0.000 2.478 78 E HA 0.042 4.472 4.350 0.133 0.000 0.194 78 E C 1.359 177.986 176.600 0.045 0.000 1.045 78 E CA 0.706 57.153 56.400 0.078 0.000 0.868 78 E CB 0.425 30.179 29.700 0.090 0.000 0.885 78 E HN 0.480 nan 8.360 nan 0.000 0.505 79 G N 1.279 110.084 108.800 0.008 0.000 2.176 79 G HA2 -0.235 3.805 3.960 0.133 0.000 0.252 79 G HA3 -0.235 3.805 3.960 0.133 0.000 0.252 79 G C 0.489 175.388 174.900 -0.002 0.000 1.024 79 G CA 0.255 45.355 45.100 0.001 0.000 0.755 79 G HN 0.463 nan 8.290 nan 0.000 0.507 80 G N -1.476 107.320 108.800 -0.007 0.000 2.509 80 G HA2 0.644 4.684 3.960 0.133 0.000 0.328 80 G HA3 0.644 4.684 3.960 0.133 0.000 0.328 80 G C 0.461 175.358 174.900 -0.006 0.000 1.194 80 G CA 0.492 45.591 45.100 -0.001 0.000 0.967 80 G HN 0.336 nan 8.290 nan 0.000 0.488 81 E N -0.589 119.612 120.200 0.002 0.000 2.076 81 E HA 0.286 4.716 4.350 0.133 0.000 0.190 81 E C 1.011 177.617 176.600 0.010 0.000 0.979 81 E CA 0.941 57.345 56.400 0.006 0.000 0.807 81 E CB 0.155 29.859 29.700 0.008 0.000 0.761 81 E HN 0.568 nan 8.360 nan 0.000 0.454 82 A N -0.322 122.503 122.820 0.009 0.000 2.556 82 A HA 0.714 5.114 4.320 0.133 0.000 0.294 82 A C -0.334 177.257 177.584 0.012 0.000 1.091 82 A CA -0.273 51.771 52.037 0.011 0.000 0.704 82 A CB 1.941 20.946 19.000 0.008 0.000 1.300 82 A HN 0.217 nan 8.150 nan 0.000 0.406 83 G N -0.865 107.942 108.800 0.013 0.000 2.605 83 G HA2 0.686 4.726 3.960 0.133 0.000 0.296 83 G HA3 0.686 4.726 3.960 0.133 0.000 0.296 83 G C -1.928 172.980 174.900 0.013 0.000 1.304 83 G CA -0.527 44.583 45.100 0.016 0.000 0.941 83 G HN 1.304 nan 8.290 nan 0.000 0.475 84 L N 0.594 121.828 121.223 0.018 0.000 2.464 84 L HA 0.823 5.243 4.340 0.133 0.000 0.266 84 L C -0.118 176.764 176.870 0.019 0.000 0.965 84 L CA -0.663 54.186 54.840 0.015 0.000 0.833 84 L CB 1.807 43.876 42.059 0.017 0.000 1.296 84 L HN 0.884 nan 8.230 nan 0.000 0.405 85 A N 5.379 128.207 122.820 0.014 0.000 2.305 85 A HA 0.838 5.237 4.320 0.133 0.000 0.322 85 A C -1.284 176.311 177.584 0.018 0.000 1.187 85 A CA -0.484 51.562 52.037 0.016 0.000 0.825 85 A CB 0.604 19.610 19.000 0.010 0.000 1.164 85 A HN 0.584 nan 8.150 nan 0.000 0.498 86 L N 0.953 122.188 121.223 0.020 0.000 2.309 86 L HA 0.566 4.986 4.340 0.133 0.000 0.261 86 L C 1.521 178.403 176.870 0.020 0.000 1.021 86 L CA -0.106 54.745 54.840 0.019 0.000 0.823 86 L CB 1.047 43.115 42.059 0.016 0.000 1.366 86 L HN 0.813 nan 8.230 nan 0.000 0.423 87 A N 0.860 123.692 122.820 0.019 0.000 2.070 87 A HA 0.052 4.452 4.320 0.133 0.000 0.220 87 A C 0.850 178.448 177.584 0.022 0.000 1.159 87 A CA 1.651 53.701 52.037 0.022 0.000 0.656 87 A CB -0.220 18.791 19.000 0.020 0.000 0.800 87 A HN 0.841 nan 8.150 nan 0.000 0.453 88 S N -5.098 110.612 115.700 0.017 0.000 2.611 88 S HA 0.508 5.058 4.470 0.133 0.000 0.268 88 S C 0.919 175.527 174.600 0.013 0.000 1.156 88 S CA 0.084 58.295 58.200 0.019 0.000 0.817 88 S CB 0.745 63.958 63.200 0.022 0.000 1.122 88 S HN 0.774 nan 8.310 nan 0.000 0.466 89 G N 0.656 109.464 108.800 0.013 0.000 2.422 89 G HA2 -0.101 3.938 3.960 0.133 0.000 0.218 89 G HA3 -0.101 3.938 3.960 0.133 0.000 0.218 89 G C 1.152 176.050 174.900 -0.004 0.000 1.146 89 G CA 1.028 46.130 45.100 0.003 0.000 0.769 89 G HN 0.553 nan 8.290 nan 0.000 0.547 90 M N 1.113 120.714 119.600 0.002 0.000 2.229 90 M HA 0.028 4.587 4.480 0.133 0.000 0.264 90 M C 2.786 179.025 176.300 -0.102 0.000 1.063 90 M CA 1.152 56.427 55.300 -0.041 0.000 1.114 90 M CB -1.416 31.177 32.600 -0.013 0.000 1.387 90 M HN 0.282 nan 8.290 nan 0.000 0.420 91 G N -0.165 108.604 108.800 -0.051 0.000 2.408 91 G HA2 -0.047 3.993 3.960 0.133 0.000 0.217 91 G HA3 -0.047 3.993 3.960 0.133 0.000 0.217 91 G C 1.661 176.538 174.900 -0.040 0.000 1.150 91 G CA 1.067 46.141 45.100 -0.044 0.000 0.776 91 G HN 0.528 nan 8.290 nan 0.000 0.542 92 A N 0.751 123.557 122.820 -0.024 0.000 1.873 92 A HA 0.105 4.505 4.320 0.133 0.000 0.215 92 A C 2.391 179.961 177.584 -0.024 0.000 1.186 92 A CA 1.183 53.217 52.037 -0.006 0.000 0.616 92 A CB -0.310 18.699 19.000 0.016 0.000 0.823 92 A HN 0.359 nan 8.150 nan 0.000 0.442 93 I N 0.272 120.809 120.570 -0.055 0.000 2.202 93 I HA -0.227 4.023 4.170 0.133 0.000 0.242 93 I C 2.905 178.903 176.117 -0.200 0.000 1.091 93 I CA 1.868 63.117 61.300 -0.084 0.000 1.368 93 I CB -0.722 37.228 38.000 -0.082 0.000 1.058 93 I HN 0.540 nan 8.210 nan 0.000 0.410 94 T N -2.160 112.155 114.554 -0.398 0.000 2.777 94 T HA -0.119 4.311 4.350 0.133 0.000 0.266 94 T C 2.006 176.641 174.700 -0.109 0.000 1.040 94 T CA 1.565 63.293 62.100 -0.619 0.000 1.141 94 T CB -0.559 67.864 68.868 -0.742 0.000 0.868 94 T HN 0.169 nan 8.240 nan 0.000 0.444 95 S N 1.239 116.942 115.700 0.005 0.000 2.382 95 S HA -0.095 4.455 4.470 0.133 0.000 0.228 95 S C 2.304 176.964 174.600 0.100 0.000 1.027 95 S CA 1.631 59.895 58.200 0.106 0.000 0.991 95 S CB -0.855 62.376 63.200 0.053 0.000 0.823 95 S HN 0.691 nan 8.310 nan 0.000 0.469 96 T N 2.774 117.353 114.554 0.042 0.000 2.701 96 T HA 0.084 4.513 4.350 0.133 0.000 0.263 96 T C 1.779 176.510 174.700 0.051 0.000 1.040 96 T CA 0.940 63.068 62.100 0.046 0.000 1.147 96 T CB -0.392 68.498 68.868 0.037 0.000 0.865 96 T HN 0.250 nan 8.240 nan 0.000 0.426 97 L N -1.023 120.207 121.223 0.012 0.000 2.093 97 L HA -0.036 4.384 4.340 0.133 0.000 0.208 97 L C 2.446 179.340 176.870 0.041 0.000 1.085 97 L CA 1.296 56.124 54.840 -0.020 0.000 0.755 97 L CB -0.551 41.465 42.059 -0.073 0.000 0.904 97 L HN 0.388 nan 8.230 nan 0.000 0.435 98 W N 0.191 121.538 121.300 0.078 0.000 2.374 98 W HA -0.181 4.558 4.660 0.131 0.000 0.288 98 W C 2.607 179.125 176.519 -0.001 0.000 1.218 98 W CA 0.947 58.309 57.345 0.030 0.000 1.245 98 W CB -0.285 29.174 29.460 -0.001 0.000 1.126 98 W HN 0.047 nan 8.180 nan 0.000 0.545 99 T N 0.736 115.433 114.554 0.237 0.000 2.812 99 T HA -0.110 4.319 4.350 0.133 0.000 0.264 99 T C 1.664 176.422 174.700 0.096 0.000 1.042 99 T CA 1.054 63.234 62.100 0.133 0.000 1.140 99 T CB -0.396 68.527 68.868 0.092 0.000 0.870 99 T HN 0.063 nan 8.240 nan 0.000 0.445 100 L N -0.024 121.248 121.223 0.081 0.000 2.418 100 L HA 0.301 4.721 4.340 0.133 0.000 0.218 100 L C 0.310 177.207 176.870 0.045 0.000 1.125 100 L CA 0.358 55.230 54.840 0.053 0.000 0.835 100 L CB -0.209 41.873 42.059 0.040 0.000 0.953 100 L HN 0.142 nan 8.230 nan 0.000 0.454 101 L N -0.443 120.814 121.223 0.056 0.000 2.333 101 L HA 0.606 5.026 4.340 0.133 0.000 0.269 101 L C -0.233 176.684 176.870 0.078 0.000 1.010 101 L CA -0.700 54.164 54.840 0.039 0.000 0.818 101 L CB 1.706 43.755 42.059 -0.017 0.000 1.306 101 L HN -0.078 nan 8.230 nan 0.000 0.430 102 R N 0.710 121.243 120.500 0.056 0.000 2.799 102 R HA 0.471 4.891 4.340 0.133 0.000 0.270 102 R C -2.749 173.585 176.300 0.057 0.000 1.010 102 R CA -2.458 53.686 56.100 0.072 0.000 0.916 102 R CB 1.508 31.840 30.300 0.054 0.000 1.228 102 R HN 0.195 nan 8.270 nan 0.000 0.469 103 P HA 0.029 nan 4.420 nan 0.000 0.261 103 P C 0.628 177.943 177.300 0.025 0.000 1.173 103 P CA 1.503 64.638 63.100 0.058 0.000 0.760 103 P CB 0.344 32.085 31.700 0.069 0.000 0.783 104 G N 2.224 111.029 108.800 0.008 0.000 2.279 104 G HA2 -0.184 3.856 3.960 0.133 0.000 0.223 104 G HA3 -0.184 3.856 3.960 0.133 0.000 0.223 104 G C 0.033 174.921 174.900 -0.019 0.000 1.015 104 G CA -0.319 44.777 45.100 -0.007 0.000 0.621 104 G HN 0.499 nan 8.290 nan 0.000 0.506 105 D N 1.172 121.562 120.400 -0.016 0.000 2.362 105 D HA 0.497 5.217 4.640 0.133 0.000 0.242 105 D C 0.401 176.674 176.300 -0.045 0.000 1.132 105 D CA 0.269 54.253 54.000 -0.027 0.000 0.907 105 D CB 1.214 42.004 40.800 -0.017 0.000 1.195 105 D HN 0.550 nan 8.370 nan 0.000 0.429 106 E N 0.290 120.460 120.200 -0.049 0.000 2.227 106 E HA 0.497 4.927 4.350 0.133 0.000 0.268 106 E C -1.565 175.000 176.600 -0.059 0.000 0.907 106 E CA -0.802 55.562 56.400 -0.060 0.000 0.786 106 E CB 1.493 31.163 29.700 -0.051 0.000 1.191 106 E HN 0.064 nan 8.360 nan 0.000 0.411 107 V N 4.674 124.535 119.914 -0.087 0.000 2.531 107 V HA 0.299 4.498 4.120 0.133 0.000 0.301 107 V C -0.522 175.527 176.094 -0.075 0.000 1.034 107 V CA -0.952 61.301 62.300 -0.078 0.000 0.865 107 V CB 1.500 33.240 31.823 -0.137 0.000 0.995 107 V HN 0.649 nan 8.190 nan 0.000 0.424 108 L N 5.983 127.200 121.223 -0.010 0.000 2.276 108 L HA 0.588 5.007 4.340 0.133 0.000 0.286 108 L C -0.273 176.628 176.870 0.052 0.000 1.061 108 L CA 0.081 54.924 54.840 0.004 0.000 0.807 108 L CB 1.203 43.285 42.059 0.038 0.000 1.177 108 L HN 0.508 nan 8.230 nan 0.000 0.429 109 L N 1.848 123.073 121.223 0.003 0.000 2.342 109 L HA 0.635 5.054 4.340 0.133 0.000 0.271 109 L C 0.884 177.888 176.870 0.223 0.000 1.008 109 L CA -0.785 54.122 54.840 0.112 0.000 0.818 109 L CB 1.852 43.866 42.059 -0.074 0.000 1.296 109 L HN 0.630 nan 8.230 nan 0.000 0.427 110 G N 0.218 109.206 108.800 0.313 0.000 2.614 110 G HA2 -0.013 4.027 3.960 0.133 0.000 0.239 110 G HA3 -0.013 4.027 3.960 0.133 0.000 0.239 110 G C 0.581 175.678 174.900 0.329 0.000 1.240 110 G CA -0.350 44.904 45.100 0.256 0.000 0.842 110 G HN 0.761 nan 8.290 nan 0.000 0.584 111 N N -0.623 118.201 118.700 0.207 0.000 2.223 111 N HA -0.060 4.759 4.740 0.133 0.000 0.185 111 N C 0.679 176.235 175.510 0.076 0.000 1.016 111 N CA 1.019 54.157 53.050 0.146 0.000 0.863 111 N CB 0.079 38.603 38.487 0.062 0.000 0.983 111 N HN 0.391 nan 8.380 nan 0.000 0.429 112 T N 2.240 116.864 114.554 0.116 0.000 2.809 112 T HA 0.474 4.904 4.350 0.133 0.000 0.284 112 T C -0.455 174.352 174.700 0.179 0.000 0.992 112 T CA -0.603 61.545 62.100 0.079 0.000 0.957 112 T CB 1.915 70.813 68.868 0.051 0.000 0.942 112 T HN -0.188 nan 8.240 nan 0.000 0.439 113 L N 2.285 123.622 121.223 0.191 0.000 2.333 113 L HA 0.471 4.891 4.340 0.133 0.000 0.263 113 L C 1.105 178.151 176.870 0.294 0.000 1.014 113 L CA -0.982 54.041 54.840 0.304 0.000 0.820 113 L CB 1.310 43.630 42.059 0.434 0.000 1.352 113 L HN 0.749 nan 8.230 nan 0.000 0.421 114 Y N 1.918 122.335 120.300 0.196 0.000 1.621 114 Y HA -0.332 4.298 4.550 0.132 0.000 0.145 114 Y C 1.369 177.358 175.900 0.147 0.000 0.802 114 Y CA 2.401 60.605 58.100 0.174 0.000 0.706 114 Y CB 0.088 38.644 38.460 0.161 0.000 0.716 114 Y HN 0.675 nan 8.280 nan 0.000 0.677 115 G N -3.403 105.237 108.800 -0.267 0.000 4.259 115 G HA2 -0.130 3.910 3.960 0.133 0.000 0.193 115 G HA3 -0.130 3.910 3.960 0.133 0.000 0.193 115 G C 0.816 175.620 174.900 -0.160 0.000 1.373 115 G CA 0.303 45.208 45.100 -0.325 0.000 1.011 115 G HN 0.522 nan 8.290 nan 0.000 0.408 116 C N 2.702 121.806 119.300 -0.327 0.000 2.448 116 C HA 0.123 4.663 4.460 0.133 0.000 0.280 116 C C 3.358 178.446 174.990 0.163 0.000 1.398 116 C CA 2.070 61.073 59.018 -0.024 0.000 1.774 116 C CB -0.811 26.935 27.740 0.010 0.000 1.888 116 C HN 0.709 nan 8.230 nan 0.000 0.519 117 T N -0.983 113.720 114.554 0.248 0.000 2.770 117 T HA -0.180 4.250 4.350 0.133 0.000 0.263 117 T C 1.645 176.504 174.700 0.266 0.000 1.039 117 T CA 1.315 63.591 62.100 0.294 0.000 1.142 117 T CB -0.692 68.387 68.868 0.352 0.000 0.868 117 T HN 0.408 nan 8.240 nan 0.000 0.435 118 F N 2.779 122.820 119.950 0.150 0.000 2.171 118 F HA 0.151 4.757 4.527 0.132 0.000 0.300 118 F C 2.599 178.533 175.800 0.223 0.000 1.090 118 F CA 0.839 58.951 58.000 0.187 0.000 1.293 118 F CB -0.785 38.280 39.000 0.108 0.000 1.013 118 F HN 0.281 nan 8.300 nan 0.000 0.486 119 A N 0.042 123.002 122.820 0.233 0.000 1.898 119 A HA -0.166 4.233 4.320 0.133 0.000 0.216 119 A C 2.107 179.800 177.584 0.182 0.000 1.181 119 A CA 1.394 53.553 52.037 0.203 0.000 0.620 119 A CB -1.565 17.505 19.000 0.116 0.000 0.819 119 A HN 0.521 nan 8.150 nan 0.000 0.442 120 F N 0.989 120.939 119.950 0.000 0.000 2.095 120 F HA -0.157 4.452 4.527 0.135 0.000 0.298 120 F C 1.797 177.500 175.800 -0.161 0.000 1.104 120 F CA 1.616 59.576 58.000 -0.067 0.000 1.232 120 F CB -0.605 38.324 39.000 -0.120 0.000 0.987 120 F HN 0.145 nan 8.300 nan 0.000 0.475 121 L N -0.536 120.369 121.223 -0.530 0.000 1.994 121 L HA -0.242 4.178 4.340 0.133 0.000 0.208 121 L C 2.799 179.260 176.870 -0.681 0.000 1.071 121 L CA 1.624 55.992 54.840 -0.786 0.000 0.745 121 L CB -1.118 40.559 42.059 -0.636 0.000 0.892 121 L HN 0.198 nan 8.230 nan 0.000 0.431 122 H N -1.324 117.483 119.070 -0.439 0.000 2.403 122 H HA -0.040 4.596 4.556 0.133 0.000 0.298 122 H C 1.696 176.781 175.328 -0.406 0.000 1.059 122 H CA 1.389 57.168 56.048 -0.448 0.000 1.363 122 H CB 0.110 29.496 29.762 -0.627 0.000 1.410 122 H HN 0.459 nan 8.280 nan 0.000 0.528 123 H N -0.716 118.323 119.070 -0.052 0.000 2.551 123 H HA 0.193 4.829 4.556 0.133 0.000 0.271 123 H C 1.557 176.919 175.328 0.057 0.000 0.984 123 H CA 0.387 56.443 56.048 0.013 0.000 1.164 123 H CB 0.761 30.552 29.762 0.047 0.000 1.437 123 H HN 0.329 nan 8.280 nan 0.000 0.550 124 G N -0.172 108.681 108.800 0.089 0.000 2.667 124 G HA2 0.023 4.063 3.960 0.133 0.000 0.209 124 G HA3 0.023 4.063 3.960 0.133 0.000 0.209 124 G C 1.212 176.206 174.900 0.158 0.000 1.963 124 G CA -0.080 45.142 45.100 0.205 0.000 0.728 124 G HN 0.284 nan 8.290 nan 0.000 0.807 125 I N 1.543 121.888 120.570 -0.375 0.000 2.335 125 I HA -0.080 4.169 4.170 0.133 0.000 0.251 125 I C 2.495 178.513 176.117 -0.165 0.000 1.129 125 I CA 1.740 62.773 61.300 -0.445 0.000 1.402 125 I CB -0.165 37.093 38.000 -1.237 0.000 1.069 125 I HN 0.317 nan 8.210 nan 0.000 0.424 126 G N -0.108 108.503 108.800 -0.314 0.000 2.470 126 G HA2 -0.209 3.831 3.960 0.133 0.000 0.220 126 G HA3 -0.209 3.831 3.960 0.133 0.000 0.220 126 G C 1.320 176.154 174.900 -0.110 0.000 1.121 126 G CA 0.459 45.410 45.100 -0.248 0.000 0.766 126 G HN 0.538 nan 8.290 nan 0.000 0.553 127 E N -0.678 119.499 120.200 -0.037 0.000 2.465 127 E HA 0.144 4.574 4.350 0.133 0.000 0.191 127 E C 0.099 176.554 176.600 -0.242 0.000 1.053 127 E CA -0.255 56.067 56.400 -0.129 0.000 0.869 127 E CB 0.102 29.701 29.700 -0.169 0.000 0.977 127 E HN 0.503 nan 8.360 nan 0.000 0.483 128 F N 0.027 119.985 119.950 0.012 0.000 2.772 128 F HA 0.299 4.906 4.527 0.133 0.000 0.302 128 F C 1.383 177.201 175.800 0.030 0.000 1.136 128 F CA -0.033 58.004 58.000 0.062 0.000 1.322 128 F CB 1.212 40.321 39.000 0.180 0.000 0.967 128 F HN 0.056 nan 8.300 nan 0.000 0.513 129 G N -0.221 108.629 108.800 0.083 0.000 2.194 129 G HA2 -0.246 3.793 3.960 0.133 0.000 0.236 129 G HA3 -0.246 3.793 3.960 0.133 0.000 0.236 129 G C 0.012 174.922 174.900 0.016 0.000 0.987 129 G CA -0.060 45.066 45.100 0.044 0.000 0.635 129 G HN 0.101 nan 8.290 nan 0.000 0.520 130 V N 2.108 122.025 119.914 0.005 0.000 2.488 130 V HA 0.355 4.554 4.120 0.133 0.000 0.277 130 V C 0.791 176.823 176.094 -0.104 0.000 1.046 130 V CA -0.137 62.129 62.300 -0.056 0.000 0.986 130 V CB 1.359 33.119 31.823 -0.105 0.000 0.989 130 V HN 0.313 nan 8.190 nan 0.000 0.475 131 K N 4.783 125.127 120.400 -0.094 0.000 2.205 131 K HA 0.572 4.972 4.320 0.133 0.000 0.279 131 K C -1.202 175.309 176.600 -0.148 0.000 1.027 131 K CA -0.548 55.678 56.287 -0.102 0.000 0.932 131 K CB 1.005 33.465 32.500 -0.066 0.000 1.032 131 K HN 0.312 nan 8.250 nan 0.000 0.466 132 L N 2.845 123.965 121.223 -0.173 0.000 2.346 132 L HA 0.510 4.930 4.340 0.133 0.000 0.276 132 L C -0.304 176.470 176.870 -0.159 0.000 1.006 132 L CA -0.356 54.337 54.840 -0.245 0.000 0.817 132 L CB 1.672 43.466 42.059 -0.442 0.000 1.272 132 L HN 0.476 nan 8.230 nan 0.000 0.421 133 R N 1.463 121.854 120.500 -0.182 0.000 2.510 133 R HA 0.411 4.830 4.340 0.133 0.000 0.287 133 R C -1.272 174.956 176.300 -0.120 0.000 1.084 133 R CA -0.837 55.213 56.100 -0.083 0.000 0.934 133 R CB 1.812 32.097 30.300 -0.024 0.000 1.201 133 R HN 0.585 nan 8.270 nan 0.000 0.431 134 H N 2.368 121.498 119.070 0.101 0.000 2.580 134 H HA 0.359 4.995 4.556 0.132 0.000 0.322 134 H C 0.062 175.436 175.328 0.076 0.000 1.082 134 H CA -0.177 55.940 56.048 0.115 0.000 1.383 134 H CB 1.700 31.557 29.762 0.157 0.000 1.450 134 H HN 0.356 nan 8.280 nan 0.000 0.505 135 V N 0.250 120.262 119.914 0.162 0.000 2.971 135 V HA 0.198 4.397 4.120 0.133 0.000 0.309 135 V C -0.223 175.905 176.094 0.056 0.000 1.130 135 V CA -1.227 61.124 62.300 0.087 0.000 0.964 135 V CB 2.480 34.329 31.823 0.043 0.000 1.029 135 V HN 0.565 nan 8.190 nan 0.000 0.427 136 D N 4.217 124.632 120.400 0.025 0.000 2.348 136 D HA 0.199 4.919 4.640 0.133 0.000 0.259 136 D C 1.147 177.411 176.300 -0.060 0.000 1.296 136 D CA -0.226 53.770 54.000 -0.006 0.000 0.931 136 D CB 1.068 41.863 40.800 -0.008 0.000 1.067 136 D HN 0.536 nan 8.370 nan 0.000 0.503 137 M N 2.791 122.322 119.600 -0.115 0.000 2.539 137 M HA -0.088 4.472 4.480 0.133 0.000 0.261 137 M C 1.682 177.859 176.300 -0.205 0.000 1.069 137 M CA 0.494 55.645 55.300 -0.248 0.000 1.081 137 M CB -0.960 31.322 32.600 -0.530 0.000 1.412 137 M HN 0.485 nan 8.290 nan 0.000 0.482 138 A N -0.544 122.201 122.820 -0.126 0.000 2.123 138 A HA -0.041 4.359 4.320 0.133 0.000 0.214 138 A C 0.673 178.205 177.584 -0.086 0.000 1.152 138 A CA 0.629 52.604 52.037 -0.103 0.000 0.728 138 A CB -0.298 18.648 19.000 -0.090 0.000 0.814 138 A HN 0.387 nan 8.150 nan 0.000 0.464 139 D N -0.342 120.014 120.400 -0.074 0.000 2.477 139 D HA 0.416 5.136 4.640 0.133 0.000 0.239 139 D C 0.633 176.902 176.300 -0.051 0.000 1.102 139 D CA -0.493 53.474 54.000 -0.054 0.000 0.901 139 D CB 0.392 41.169 40.800 -0.038 0.000 1.026 139 D HN -0.037 nan 8.370 nan 0.000 0.515 140 L N 2.639 123.830 121.223 -0.052 0.000 2.187 140 L HA -0.171 4.249 4.340 0.133 0.000 0.213 140 L C 2.123 178.976 176.870 -0.029 0.000 1.100 140 L CA 1.464 56.277 54.840 -0.045 0.000 0.765 140 L CB -0.640 41.395 42.059 -0.039 0.000 0.904 140 L HN 0.426 nan 8.230 nan 0.000 0.437 141 Q N -0.651 119.134 119.800 -0.024 0.000 2.050 141 Q HA -0.072 4.347 4.340 0.133 0.000 0.202 141 Q C 2.490 178.484 176.000 -0.010 0.000 0.980 141 Q CA 1.822 57.616 55.803 -0.015 0.000 0.840 141 Q CB -0.686 28.044 28.738 -0.014 0.000 0.898 141 Q HN 0.510 nan 8.270 nan 0.000 0.424 142 A N 0.090 122.903 122.820 -0.012 0.000 1.930 142 A HA -0.107 4.292 4.320 0.133 0.000 0.217 142 A C 1.992 179.575 177.584 -0.002 0.000 1.175 142 A CA 1.140 53.175 52.037 -0.004 0.000 0.627 142 A CB -0.656 18.343 19.000 -0.003 0.000 0.815 142 A HN 0.355 nan 8.150 nan 0.000 0.443 143 L N 0.240 121.456 121.223 -0.013 0.000 2.017 143 L HA -0.150 4.270 4.340 0.133 0.000 0.208 143 L C 2.239 179.111 176.870 0.004 0.000 1.073 143 L CA 2.749 57.582 54.840 -0.011 0.000 0.745 143 L CB -0.678 41.359 42.059 -0.036 0.000 0.894 143 L HN 0.597 nan 8.230 nan 0.000 0.432 144 E N -0.850 119.350 120.200 0.000 0.000 2.150 144 E HA -0.181 4.249 4.350 0.133 0.000 0.193 144 E C 2.022 178.633 176.600 0.018 0.000 0.985 144 E CA 0.930 57.336 56.400 0.009 0.000 0.814 144 E CB -0.123 29.577 29.700 -0.001 0.000 0.752 144 E HN 0.614 nan 8.360 nan 0.000 0.466 145 A N 0.691 123.519 122.820 0.013 0.000 2.014 145 A HA 0.056 4.456 4.320 0.133 0.000 0.218 145 A C 2.212 179.810 177.584 0.024 0.000 1.163 145 A CA 1.291 53.338 52.037 0.017 0.000 0.652 145 A CB -0.324 18.683 19.000 0.012 0.000 0.808 145 A HN 0.357 nan 8.150 nan 0.000 0.449 146 A N -1.367 121.468 122.820 0.024 0.000 2.218 146 A HA 0.357 4.757 4.320 0.133 0.000 0.209 146 A C 0.940 178.544 177.584 0.033 0.000 1.168 146 A CA -0.007 52.046 52.037 0.025 0.000 0.804 146 A CB -0.264 18.750 19.000 0.023 0.000 0.834 146 A HN 0.366 nan 8.150 nan 0.000 0.482 147 M N 1.933 121.562 119.600 0.050 0.000 2.246 147 M HA 0.185 4.745 4.480 0.133 0.000 0.350 147 M C 0.406 176.763 176.300 0.094 0.000 1.406 147 M CA 0.562 55.914 55.300 0.087 0.000 1.089 147 M CB -0.018 32.651 32.600 0.116 0.000 1.782 147 M HN 0.457 nan 8.290 nan 0.000 0.457 148 T N 0.924 115.506 114.554 0.047 0.000 2.916 148 T HA 0.603 5.033 4.350 0.133 0.000 0.292 148 T C -2.099 172.419 174.700 -0.302 0.000 1.064 148 T CA -1.565 60.507 62.100 -0.047 0.000 1.011 148 T CB 2.140 70.977 68.868 -0.052 0.000 1.152 148 T HN 0.438 nan 8.240 nan 0.000 0.510 149 P HA 0.030 nan 4.420 nan 0.000 0.228 149 P C 1.048 178.099 177.300 -0.415 0.000 1.151 149 P CA 0.649 63.257 63.100 -0.820 0.000 0.770 149 P CB -0.204 31.268 31.700 -0.381 0.000 0.786 150 A N -0.771 121.909 122.820 -0.233 0.000 2.220 150 A HA 0.131 4.530 4.320 0.133 0.000 0.211 150 A C 1.030 178.562 177.584 -0.088 0.000 1.176 150 A CA 0.280 52.242 52.037 -0.125 0.000 0.834 150 A CB -0.982 17.968 19.000 -0.082 0.000 0.868 150 A HN 0.111 nan 8.150 nan 0.000 0.488 151 T N 1.240 115.742 114.554 -0.087 0.000 2.829 151 T HA 0.162 4.592 4.350 0.133 0.000 0.293 151 T C 1.043 175.746 174.700 0.004 0.000 0.970 151 T CA 0.127 62.213 62.100 -0.023 0.000 1.168 151 T CB 0.573 69.453 68.868 0.021 0.000 0.911 151 T HN 0.253 nan 8.240 nan 0.000 0.535 152 R N 1.925 122.429 120.500 0.006 0.000 2.369 152 R HA 0.283 4.703 4.340 0.133 0.000 0.210 152 R C -0.178 176.141 176.300 0.033 0.000 0.881 152 R CA 0.216 56.328 56.100 0.020 0.000 1.031 152 R CB 0.680 30.984 30.300 0.008 0.000 1.184 152 R HN 0.425 nan 8.270 nan 0.000 0.581 153 V N 2.336 122.268 119.914 0.030 0.000 2.808 153 V HA 0.420 4.620 4.120 0.133 0.000 0.308 153 V C -0.947 175.195 176.094 0.080 0.000 1.099 153 V CA -0.817 61.514 62.300 0.052 0.000 0.920 153 V CB 3.075 34.919 31.823 0.035 0.000 1.014 153 V HN -0.071 nan 8.190 nan 0.000 0.425 154 I N 4.378 125.022 120.570 0.123 0.000 2.411 154 I HA 0.427 4.677 4.170 0.133 0.000 0.284 154 I C -1.050 175.215 176.117 0.247 0.000 1.012 154 I CA -0.643 60.770 61.300 0.188 0.000 1.119 154 I CB 1.208 39.330 38.000 0.204 0.000 1.261 154 I HN 0.721 nan 8.210 nan 0.000 0.448 155 Y N 9.024 129.406 120.300 0.136 0.000 2.376 155 Y HA 0.736 5.365 4.550 0.132 0.000 0.340 155 Y C -1.118 174.906 175.900 0.206 0.000 0.965 155 Y CA -1.082 57.051 58.100 0.055 0.000 1.078 155 Y CB 1.558 40.014 38.460 -0.007 0.000 1.193 155 Y HN 0.447 nan 8.280 nan 0.000 0.452 156 F N 2.181 121.816 119.950 -0.526 0.000 2.773 156 F HA 0.552 5.160 4.527 0.134 0.000 0.314 156 F C -1.825 173.721 175.800 -0.422 0.000 1.160 156 F CA -1.346 56.475 58.000 -0.300 0.000 0.920 156 F CB 1.098 40.045 39.000 -0.088 0.000 1.323 156 F HN 0.471 nan 8.300 nan 0.000 0.457 157 E N 0.575 120.764 120.200 -0.019 0.000 2.202 157 E HA 0.630 5.059 4.350 0.133 0.000 0.272 157 E C -1.416 175.262 176.600 0.130 0.000 0.951 157 E CA -1.049 55.280 56.400 -0.118 0.000 0.813 157 E CB 2.084 31.725 29.700 -0.098 0.000 1.151 157 E HN 0.697 nan 8.360 nan 0.000 0.398 158 S N 3.235 118.962 115.700 0.044 0.000 2.733 158 S HA 0.407 4.956 4.470 0.133 0.000 0.294 158 S C -2.552 172.108 174.600 0.100 0.000 1.149 158 S CA -1.428 56.856 58.200 0.140 0.000 1.034 158 S CB 1.140 64.455 63.200 0.191 0.000 1.015 158 S HN 0.526 nan 8.310 nan 0.000 0.486 159 P HA 0.438 nan 4.420 nan 0.000 0.277 159 P C -0.795 176.608 177.300 0.171 0.000 1.271 159 P CA -0.516 62.652 63.100 0.114 0.000 0.795 159 P CB 0.725 32.429 31.700 0.007 0.000 1.101 160 A N 1.006 123.888 122.820 0.105 0.000 2.295 160 A HA 0.264 4.664 4.320 0.133 0.000 0.318 160 A C 1.445 179.043 177.584 0.023 0.000 1.134 160 A CA -0.690 51.423 52.037 0.126 0.000 0.827 160 A CB -0.181 18.891 19.000 0.120 0.000 1.136 160 A HN 0.529 nan 8.150 nan 0.000 0.493 161 N N 1.173 119.921 118.700 0.081 0.000 2.060 161 N HA -0.153 4.666 4.740 0.133 0.000 0.195 161 N C -1.043 174.483 175.510 0.026 0.000 1.028 161 N CA 2.133 55.197 53.050 0.023 0.000 0.861 161 N CB -1.862 36.680 38.487 0.092 0.000 1.029 161 N HN 0.467 nan 8.380 nan 0.000 0.428 162 P HA -0.123 nan 4.420 nan 0.000 0.212 162 P C 0.344 177.681 177.300 0.061 0.000 0.886 162 P CA 1.705 64.808 63.100 0.005 0.000 1.017 162 P CB -0.062 31.658 31.700 0.033 0.000 0.686 163 N N -2.589 116.060 118.700 -0.084 0.000 2.234 163 N HA 0.202 5.022 4.740 0.133 0.000 0.227 163 N C -0.485 174.785 175.510 -0.401 0.000 1.151 163 N CA -0.040 52.923 53.050 -0.144 0.000 0.865 163 N CB -0.077 38.187 38.487 -0.372 0.000 1.066 163 N HN -0.056 nan 8.380 nan 0.000 0.515 164 M N 1.104 120.454 119.600 -0.417 0.000 2.298 164 M HA -0.207 4.353 4.480 0.133 0.000 0.196 164 M C -1.040 175.108 176.300 -0.255 0.000 0.531 164 M CA 0.788 55.840 55.300 -0.412 0.000 0.459 164 M CB -2.317 29.882 32.600 -0.667 0.000 1.279 164 M HN 0.312 nan 8.290 nan 0.000 0.915 165 H N 0.258 119.318 119.070 -0.017 0.000 2.722 165 H HA 0.268 4.904 4.556 0.133 0.000 0.328 165 H C 1.423 176.755 175.328 0.006 0.000 1.067 165 H CA 0.071 56.120 56.048 0.001 0.000 1.447 165 H CB 0.685 30.451 29.762 0.006 0.000 1.469 165 H HN 0.472 nan 8.280 nan 0.000 0.544 166 M N 2.193 121.870 119.600 0.129 0.000 2.108 166 M HA -0.076 4.484 4.480 0.133 0.000 0.261 166 M C 0.952 177.300 176.300 0.080 0.000 1.066 166 M CA 1.744 57.094 55.300 0.084 0.000 1.107 166 M CB 0.005 32.640 32.600 0.058 0.000 1.356 166 M HN 0.825 nan 8.290 nan 0.000 0.406 167 A N 1.064 123.913 122.820 0.050 0.000 2.435 167 A HA -0.157 4.243 4.320 0.133 0.000 0.686 167 A C -0.190 177.390 177.584 -0.007 0.000 0.138 167 A CA -0.088 51.940 52.037 -0.014 0.000 0.024 167 A CB -0.905 18.058 19.000 -0.060 0.000 3.974 167 A HN 0.526 nan 8.150 nan 0.000 0.548 168 D N 2.067 122.441 120.400 -0.043 0.000 2.435 168 D HA 0.385 5.104 4.640 0.133 0.000 0.230 168 D C 1.402 177.702 176.300 0.001 0.000 1.215 168 D CA 0.130 54.120 54.000 -0.017 0.000 0.947 168 D CB -0.028 40.754 40.800 -0.029 0.000 1.048 168 D HN 0.443 nan 8.370 nan 0.000 0.512 169 I N 2.376 122.986 120.570 0.067 0.000 2.226 169 I HA -0.269 3.981 4.170 0.133 0.000 0.245 169 I C 2.362 178.531 176.117 0.087 0.000 1.100 169 I CA 0.848 62.233 61.300 0.143 0.000 1.374 169 I CB -0.022 38.071 38.000 0.154 0.000 1.057 169 I HN 0.368 nan 8.210 nan 0.000 0.413 170 A N 0.879 123.727 122.820 0.047 0.000 1.933 170 A HA -0.104 4.295 4.320 0.133 0.000 0.218 170 A C 2.426 180.022 177.584 0.021 0.000 1.175 170 A CA 1.814 53.870 52.037 0.031 0.000 0.628 170 A CB -1.310 17.701 19.000 0.018 0.000 0.814 170 A HN 0.460 nan 8.150 nan 0.000 0.444 171 G N -0.667 108.138 108.800 0.009 0.000 2.402 171 G HA2 -0.070 3.969 3.960 0.133 0.000 0.216 171 G HA3 -0.070 3.969 3.960 0.133 0.000 0.216 171 G C 1.487 176.384 174.900 -0.005 0.000 1.162 171 G CA 1.158 46.255 45.100 -0.006 0.000 0.777 171 G HN 0.302 nan 8.290 nan 0.000 0.539 172 V N 1.530 121.443 119.914 -0.002 0.000 2.358 172 V HA -0.110 4.090 4.120 0.133 0.000 0.246 172 V C 3.320 179.443 176.094 0.048 0.000 1.047 172 V CA 1.924 64.228 62.300 0.007 0.000 1.035 172 V CB -0.758 31.071 31.823 0.011 0.000 0.658 172 V HN 0.462 nan 8.190 nan 0.000 0.452 173 A N -0.080 122.777 122.820 0.062 0.000 1.940 173 A HA -0.258 4.142 4.320 0.133 0.000 0.219 173 A C 2.355 179.957 177.584 0.030 0.000 1.176 173 A CA 2.079 54.149 52.037 0.054 0.000 0.631 173 A CB -0.512 18.517 19.000 0.048 0.000 0.814 173 A HN 0.418 nan 8.150 nan 0.000 0.446 174 K N 0.298 120.709 120.400 0.018 0.000 2.057 174 K HA -0.114 4.285 4.320 0.133 0.000 0.207 174 K C 1.799 178.399 176.600 -0.000 0.000 1.049 174 K CA 1.881 58.172 56.287 0.005 0.000 0.931 174 K CB -0.440 32.060 32.500 -0.000 0.000 0.714 174 K HN 0.550 nan 8.250 nan 0.000 0.440 175 I N 0.991 121.562 120.570 0.003 0.000 2.286 175 I HA -0.202 4.048 4.170 0.133 0.000 0.245 175 I C 2.581 178.704 176.117 0.009 0.000 1.104 175 I CA 0.900 62.199 61.300 -0.001 0.000 1.397 175 I CB -0.428 37.573 38.000 0.001 0.000 1.072 175 I HN 0.134 nan 8.210 nan 0.000 0.417 176 A N 2.242 125.079 122.820 0.030 0.000 1.873 176 A HA -0.262 4.138 4.320 0.133 0.000 0.218 176 A C 2.292 179.898 177.584 0.035 0.000 1.193 176 A CA 2.227 54.293 52.037 0.048 0.000 0.629 176 A CB -0.886 18.152 19.000 0.064 0.000 0.826 176 A HN 0.561 nan 8.150 nan 0.000 0.447 177 R N 0.019 120.530 120.500 0.018 0.000 2.377 177 R HA -0.067 4.353 4.340 0.133 0.000 0.207 177 R C 1.734 178.016 176.300 -0.030 0.000 1.075 177 R CA 1.417 57.521 56.100 0.005 0.000 1.035 177 R CB -0.499 29.802 30.300 0.002 0.000 0.857 177 R HN 0.593 nan 8.270 nan 0.000 0.475 178 K N 0.589 120.949 120.400 -0.065 0.000 2.097 178 K HA -0.152 4.248 4.320 0.133 0.000 0.206 178 K C 0.485 176.883 176.600 -0.336 0.000 1.049 178 K CA 1.245 57.412 56.287 -0.199 0.000 0.933 178 K CB 0.147 32.510 32.500 -0.228 0.000 0.717 178 K HN 0.400 nan 8.250 nan 0.000 0.442 179 H N -1.543 117.534 119.070 0.012 0.000 2.575 179 H HA 0.178 4.814 4.556 0.133 0.000 0.256 179 H C 0.234 175.569 175.328 0.013 0.000 1.162 179 H CA 0.414 56.469 56.048 0.011 0.000 0.969 179 H CB 1.008 30.777 29.762 0.010 0.000 1.796 179 H HN 0.458 nan 8.280 nan 0.000 0.607 180 G N 1.564 110.417 108.800 0.088 0.000 2.283 180 G HA2 -0.270 3.769 3.960 0.133 0.000 0.280 180 G HA3 -0.270 3.769 3.960 0.133 0.000 0.280 180 G C 0.534 175.475 174.900 0.069 0.000 1.029 180 G CA 0.372 45.511 45.100 0.064 0.000 0.840 180 G HN 0.654 nan 8.290 nan 0.000 0.505 181 A N -0.052 122.817 122.820 0.081 0.000 2.440 181 A HA 0.657 5.057 4.320 0.133 0.000 0.251 181 A C 0.861 178.481 177.584 0.060 0.000 1.089 181 A CA 0.834 52.914 52.037 0.073 0.000 0.779 181 A CB 0.450 19.501 19.000 0.084 0.000 1.022 181 A HN 0.757 nan 8.150 nan 0.000 0.492 182 T N 2.463 117.049 114.554 0.053 0.000 2.780 182 T HA 0.384 4.814 4.350 0.133 0.000 0.294 182 T C 0.015 174.747 174.700 0.054 0.000 0.949 182 T CA -0.147 61.981 62.100 0.046 0.000 1.074 182 T CB 0.623 69.515 68.868 0.039 0.000 0.910 182 T HN 0.381 nan 8.240 nan 0.000 0.501 183 V N 5.185 125.124 119.914 0.043 0.000 2.385 183 V HA 0.293 4.493 4.120 0.133 0.000 0.269 183 V C 0.099 176.162 176.094 -0.052 0.000 1.043 183 V CA -0.571 61.750 62.300 0.035 0.000 0.906 183 V CB 1.088 32.951 31.823 0.066 0.000 0.995 183 V HN 0.666 nan 8.190 nan 0.000 0.467 184 V N 6.171 126.021 119.914 -0.105 0.000 2.417 184 V HA 0.499 4.699 4.120 0.133 0.000 0.291 184 V C -0.173 175.575 176.094 -0.578 0.000 1.024 184 V CA -0.554 61.636 62.300 -0.184 0.000 0.861 184 V CB 1.891 33.757 31.823 0.072 0.000 0.985 184 V HN 0.580 nan 8.190 nan 0.000 0.436 185 V N 3.392 122.954 119.914 -0.585 0.000 2.448 185 V HA 0.385 4.585 4.120 0.133 0.000 0.295 185 V C -0.321 175.405 176.094 -0.614 0.000 1.025 185 V CA -0.631 61.177 62.300 -0.820 0.000 0.859 185 V CB 2.000 33.426 31.823 -0.661 0.000 0.988 185 V HN 0.882 nan 8.190 nan 0.000 0.431 186 D N 3.780 123.774 120.400 -0.676 0.000 2.336 186 D HA 0.084 4.803 4.640 0.133 0.000 0.249 186 D C 0.369 176.390 176.300 -0.465 0.000 1.213 186 D CA 0.134 53.837 54.000 -0.494 0.000 0.870 186 D CB 0.768 41.318 40.800 -0.417 0.000 1.076 186 D HN 0.554 nan 8.370 nan 0.000 0.483 187 N N 2.335 120.720 118.700 -0.525 0.000 2.273 187 N HA 0.047 4.867 4.740 0.133 0.000 0.231 187 N C 0.932 176.313 175.510 -0.215 0.000 1.134 187 N CA -0.096 52.725 53.050 -0.381 0.000 0.856 187 N CB 0.366 38.642 38.487 -0.353 0.000 1.068 187 N HN 0.211 nan 8.380 nan 0.000 0.510 188 T N -0.622 113.777 114.554 -0.257 0.000 2.652 188 T HA -0.174 4.255 4.350 0.133 0.000 0.267 188 T C 1.232 176.050 174.700 0.196 0.000 1.039 188 T CA 1.494 63.592 62.100 -0.004 0.000 1.153 188 T CB -0.473 68.267 68.868 -0.213 0.000 0.863 188 T HN 0.431 nan 8.240 nan 0.000 0.428 189 Y N 0.434 120.807 120.300 0.122 0.000 2.165 189 Y HA -0.201 4.428 4.550 0.132 0.000 0.286 189 Y C 3.005 178.971 175.900 0.111 0.000 1.155 189 Y CA 0.410 58.612 58.100 0.170 0.000 1.164 189 Y CB -0.511 37.982 38.460 0.055 0.000 0.978 189 Y HN 0.312 nan 8.280 nan 0.000 0.513 190 C N -1.351 118.069 119.300 0.201 0.000 2.518 190 C HA 0.111 4.651 4.460 0.133 0.000 0.283 190 C C 1.016 176.045 174.990 0.064 0.000 1.351 190 C CA 0.531 59.592 59.018 0.071 0.000 1.745 190 C CB -0.727 27.043 27.740 0.050 0.000 2.107 190 C HN 0.727 nan 8.230 nan 0.000 0.502 191 T N -1.474 113.189 114.554 0.182 0.000 0.541 191 T HA -0.131 4.299 4.350 0.133 0.000 0.774 191 T C -1.974 172.856 174.700 0.216 0.000 0.992 191 T CA 0.150 62.384 62.100 0.224 0.000 4.077 191 T CB -1.537 67.418 68.868 0.145 0.000 2.303 191 T HN 0.186 nan 8.240 nan 0.000 0.398 192 P HA -0.064 nan 4.420 nan 0.000 0.228 192 P C 1.217 178.651 177.300 0.223 0.000 1.151 192 P CA 1.274 64.535 63.100 0.268 0.000 0.770 192 P CB -0.249 31.635 31.700 0.306 0.000 0.786 193 Y N 0.968 121.230 120.300 -0.062 0.000 2.314 193 Y HA -0.026 4.604 4.550 0.135 0.000 0.293 193 Y C 2.048 177.744 175.900 -0.339 0.000 1.129 193 Y CA 1.305 59.065 58.100 -0.567 0.000 1.201 193 Y CB -0.550 37.597 38.460 -0.521 0.000 0.999 193 Y HN -0.191 nan 8.280 nan 0.000 0.541 194 L N -0.625 120.466 121.223 -0.221 0.000 2.575 194 L HA 0.205 4.625 4.340 0.133 0.000 0.228 194 L C 0.155 176.944 176.870 -0.136 0.000 1.075 194 L CA 0.172 54.862 54.840 -0.251 0.000 0.867 194 L CB 0.389 42.359 42.059 -0.148 0.000 1.097 194 L HN 0.033 nan 8.230 nan 0.000 0.485 195 Q N 0.536 120.304 119.800 -0.054 0.000 2.352 195 Q HA 0.376 4.796 4.340 0.133 0.000 0.270 195 Q C -1.247 174.768 176.000 0.024 0.000 1.006 195 Q CA -0.593 55.200 55.803 -0.018 0.000 0.880 195 Q CB 2.065 30.801 28.738 -0.004 0.000 1.392 195 Q HN 0.099 nan 8.270 nan 0.000 0.401 196 R N 4.428 124.940 120.500 0.019 0.000 2.443 196 R HA 0.258 4.678 4.340 0.133 0.000 0.287 196 R C -2.184 174.125 176.300 0.015 0.000 1.425 196 R CA -1.661 54.462 56.100 0.038 0.000 1.300 196 R CB 1.304 31.635 30.300 0.053 0.000 1.129 196 R HN 0.454 nan 8.270 nan 0.000 0.577 197 P HA -0.205 nan 4.420 nan 0.000 0.217 197 P C 0.990 178.283 177.300 -0.013 0.000 1.148 197 P CA 1.255 64.341 63.100 -0.023 0.000 0.834 197 P CB 0.282 31.931 31.700 -0.085 0.000 0.783 198 L N -0.543 120.675 121.223 -0.008 0.000 2.131 198 L HA -0.155 4.264 4.340 0.133 0.000 0.210 198 L C 2.024 178.899 176.870 0.007 0.000 1.092 198 L CA 1.454 56.293 54.840 -0.002 0.000 0.759 198 L CB -0.902 41.159 42.059 0.005 0.000 0.903 198 L HN 0.082 nan 8.230 nan 0.000 0.435 199 E N 0.051 120.258 120.200 0.012 0.000 2.482 199 E HA -0.058 4.372 4.350 0.133 0.000 0.196 199 E C 1.717 178.324 176.600 0.012 0.000 1.047 199 E CA 0.472 56.880 56.400 0.013 0.000 0.869 199 E CB 0.161 29.871 29.700 0.016 0.000 0.836 199 E HN 0.545 nan 8.360 nan 0.000 0.520 200 L N -0.940 120.291 121.223 0.013 0.000 2.693 200 L HA 0.293 4.713 4.340 0.133 0.000 0.235 200 L C 1.361 178.245 176.870 0.023 0.000 1.127 200 L CA 0.285 55.136 54.840 0.018 0.000 0.914 200 L CB 0.713 42.786 42.059 0.024 0.000 1.193 200 L HN 0.262 nan 8.230 nan 0.000 0.502 201 G N -0.178 108.634 108.800 0.019 0.000 2.296 201 G HA2 -0.168 3.871 3.960 0.133 0.000 0.188 201 G HA3 -0.168 3.871 3.960 0.133 0.000 0.188 201 G C 0.422 175.335 174.900 0.021 0.000 1.000 201 G CA -0.200 44.913 45.100 0.022 0.000 0.672 201 G HN 0.347 nan 8.290 nan 0.000 0.483 202 A N 0.502 123.328 122.820 0.011 0.000 2.425 202 A HA 0.531 4.930 4.320 0.133 0.000 0.242 202 A C 1.114 178.690 177.584 -0.014 0.000 1.077 202 A CA 0.985 53.015 52.037 -0.012 0.000 0.781 202 A CB 0.282 19.244 19.000 -0.064 0.000 1.020 202 A HN 0.200 nan 8.150 nan 0.000 0.494 203 D N 0.138 120.528 120.400 -0.015 0.000 2.216 203 D HA 0.159 4.879 4.640 0.133 0.000 0.208 203 D C 0.075 176.367 176.300 -0.015 0.000 0.960 203 D CA 1.179 55.176 54.000 -0.006 0.000 0.861 203 D CB 0.149 40.952 40.800 0.006 0.000 0.985 203 D HN 0.440 nan 8.370 nan 0.000 0.493 204 L N 0.492 121.693 121.223 -0.036 0.000 2.409 204 L HA 0.379 4.799 4.340 0.133 0.000 0.262 204 L C -0.808 176.008 176.870 -0.090 0.000 0.992 204 L CA -1.041 53.775 54.840 -0.039 0.000 0.817 204 L CB 2.945 44.995 42.059 -0.015 0.000 1.350 204 L HN -0.252 nan 8.230 nan 0.000 0.411 205 V N 0.253 120.118 119.914 -0.081 0.000 2.656 205 V HA 0.877 5.076 4.120 0.133 0.000 0.307 205 V C -0.441 175.570 176.094 -0.139 0.000 1.051 205 V CA -0.763 61.443 62.300 -0.157 0.000 0.893 205 V CB 1.755 33.501 31.823 -0.128 0.000 0.999 205 V HN 0.526 nan 8.190 nan 0.000 0.426 206 V N 1.514 121.284 119.914 -0.240 0.000 2.864 206 V HA 0.837 5.037 4.120 0.133 0.000 0.314 206 V C -0.830 175.065 176.094 -0.331 0.000 1.073 206 V CA -0.451 61.758 62.300 -0.152 0.000 0.956 206 V CB 1.607 33.407 31.823 -0.039 0.000 1.023 206 V HN 1.096 nan 8.190 nan 0.000 0.435 207 H N 0.889 119.936 119.070 -0.038 0.000 2.851 207 H HA 0.663 5.300 4.556 0.134 0.000 0.372 207 H C -0.523 174.779 175.328 -0.044 0.000 1.158 207 H CA -0.232 55.789 56.048 -0.046 0.000 1.159 207 H CB 2.045 31.798 29.762 -0.014 0.000 1.757 207 H HN 0.883 nan 8.280 nan 0.000 0.546 208 S N 1.856 117.598 115.700 0.071 0.000 2.464 208 S HA 0.385 4.935 4.470 0.133 0.000 0.313 208 S C 1.038 175.670 174.600 0.053 0.000 1.078 208 S CA -0.195 58.013 58.200 0.014 0.000 1.096 208 S CB -0.108 63.047 63.200 -0.076 0.000 1.032 208 S HN 0.774 nan 8.310 nan 0.000 0.498 209 A N 4.534 127.388 122.820 0.056 0.000 2.216 209 A HA 0.142 4.541 4.320 0.133 0.000 0.214 209 A C 1.362 178.962 177.584 0.026 0.000 1.160 209 A CA 0.623 52.681 52.037 0.035 0.000 0.725 209 A CB -0.797 18.211 19.000 0.014 0.000 0.784 209 A HN 0.707 nan 8.150 nan 0.000 0.472 213 L N 0.156 121.484 121.223 0.175 0.000 2.012 213 L HA -0.259 4.160 4.340 0.133 0.000 0.210 213 L C 2.544 179.471 176.870 0.095 0.000 1.073 213 L CA 2.165 57.060 54.840 0.091 0.000 0.748 213 L CB -0.499 41.558 42.059 -0.002 0.000 0.891 213 L HN 0.330 nan 8.230 nan 0.000 0.431 214 S N -0.641 115.113 115.700 0.089 0.000 2.345 214 S HA -0.110 4.439 4.470 0.133 0.000 0.220 214 S C 1.780 176.519 174.600 0.232 0.000 1.031 214 S CA 1.565 59.833 58.200 0.112 0.000 0.996 214 S CB -0.354 62.894 63.200 0.079 0.000 0.882 214 S HN 0.655 nan 8.310 nan 0.000 0.445 215 G N -0.036 108.860 108.800 0.159 0.000 2.257 215 G HA2 -0.281 3.758 3.960 0.133 0.000 0.267 215 G HA3 -0.281 3.758 3.960 0.133 0.000 0.267 215 G C 0.442 175.278 174.900 -0.107 0.000 0.984 215 G CA 1.042 46.195 45.100 0.088 0.000 0.626 215 G HN 0.717 nan 8.290 nan 0.000 0.540 216 H N -0.630 118.460 119.070 0.033 0.000 2.785 216 H HA 0.459 5.099 4.556 0.141 0.000 0.268 216 H C 1.878 177.214 175.328 0.014 0.000 1.153 216 H CA 0.318 56.380 56.048 0.022 0.000 1.111 216 H CB 0.491 30.260 29.762 0.011 0.000 1.633 216 H HN 1.139 nan 8.280 nan 0.000 0.576 217 G N 1.824 110.680 108.800 0.093 0.000 2.233 217 G HA2 -0.369 3.671 3.960 0.133 0.000 0.270 217 G HA3 -0.369 3.671 3.960 0.133 0.000 0.270 217 G C 0.660 175.597 174.900 0.062 0.000 1.011 217 G CA 1.034 46.167 45.100 0.055 0.000 0.762 217 G HN 0.616 nan 8.290 nan 0.000 0.511 218 D N -0.695 119.750 120.400 0.075 0.000 2.398 218 D HA 0.237 4.956 4.640 0.133 0.000 0.210 218 D C 1.239 177.573 176.300 0.056 0.000 1.094 218 D CA 0.599 54.636 54.000 0.061 0.000 0.839 218 D CB -0.029 40.807 40.800 0.059 0.000 0.963 218 D HN 0.926 nan 8.370 nan 0.000 0.506 219 I N -3.579 117.021 120.570 0.050 0.000 2.969 219 I HA 0.646 4.896 4.170 0.133 0.000 0.307 219 I C -1.281 174.860 176.117 0.040 0.000 1.149 219 I CA -0.912 60.416 61.300 0.047 0.000 1.008 219 I CB 2.642 40.663 38.000 0.036 0.000 1.232 219 I HN -0.382 nan 8.210 nan 0.000 0.435 220 T N 2.935 117.513 114.554 0.040 0.000 2.807 220 T HA 0.868 5.298 4.350 0.133 0.000 0.279 220 T C -0.497 174.222 174.700 0.031 0.000 0.993 220 T CA -0.460 61.660 62.100 0.034 0.000 0.970 220 T CB 1.497 70.387 68.868 0.037 0.000 0.950 220 T HN 0.992 nan 8.240 nan 0.000 0.441 221 A N 1.853 124.689 122.820 0.026 0.000 2.597 221 A HA 0.881 5.281 4.320 0.133 0.000 0.292 221 A C -0.629 176.971 177.584 0.026 0.000 1.057 221 A CA -0.680 51.372 52.037 0.024 0.000 0.674 221 A CB 1.289 20.301 19.000 0.020 0.000 1.278 221 A HN 1.089 nan 8.150 nan 0.000 0.416 222 G N 0.012 108.828 108.800 0.027 0.000 2.563 222 G HA2 0.669 4.709 3.960 0.133 0.000 0.302 222 G HA3 0.669 4.709 3.960 0.133 0.000 0.302 222 G C -1.284 173.643 174.900 0.045 0.000 1.301 222 G CA -0.498 44.624 45.100 0.037 0.000 0.965 222 G HN 0.619 nan 8.290 nan 0.000 0.480 223 I N 0.618 121.234 120.570 0.077 0.000 2.686 223 I HA 0.480 4.730 4.170 0.133 0.000 0.295 223 I C -0.724 175.456 176.117 0.104 0.000 1.114 223 I CA -0.873 60.477 61.300 0.084 0.000 1.038 223 I CB 1.929 39.981 38.000 0.087 0.000 1.238 223 I HN 0.185 nan 8.210 nan 0.000 0.420 224 V N 5.829 125.786 119.914 0.071 0.000 2.656 224 V HA 0.646 4.845 4.120 0.133 0.000 0.307 224 V C -0.383 175.742 176.094 0.052 0.000 1.051 224 V CA -0.672 61.661 62.300 0.055 0.000 0.893 224 V CB 2.785 34.629 31.823 0.034 0.000 0.999 224 V HN 0.468 nan 8.190 nan 0.000 0.426 225 V N 2.928 122.871 119.914 0.048 0.000 2.841 225 V HA 1.042 5.241 4.120 0.133 0.000 0.310 225 V C 0.393 176.499 176.094 0.019 0.000 1.090 225 V CA 0.392 62.715 62.300 0.037 0.000 0.930 225 V CB 1.663 33.519 31.823 0.055 0.000 1.014 225 V HN 1.183 nan 8.190 nan 0.000 0.425 226 G N 2.099 110.908 108.800 0.014 0.000 2.364 226 G HA2 0.475 4.515 3.960 0.133 0.000 0.286 226 G HA3 0.475 4.515 3.960 0.133 0.000 0.286 226 G C -0.479 174.426 174.900 0.009 0.000 1.241 226 G CA 0.098 45.203 45.100 0.008 0.000 0.887 226 G HN 1.055 nan 8.290 nan 0.000 0.484 227 S N -0.379 115.326 115.700 0.008 0.000 2.579 227 S HA 0.258 4.808 4.470 0.133 0.000 0.275 227 S C 1.261 175.866 174.600 0.008 0.000 1.345 227 S CA 0.722 58.927 58.200 0.008 0.000 1.031 227 S CB 1.732 64.937 63.200 0.009 0.000 0.892 227 S HN 0.815 nan 8.310 nan 0.000 0.529 228 Q N 2.245 122.050 119.800 0.007 0.000 2.135 228 Q HA -0.080 4.340 4.340 0.133 0.000 0.204 228 Q C 2.158 178.162 176.000 0.005 0.000 0.981 228 Q CA 2.187 57.993 55.803 0.005 0.000 0.856 228 Q CB -1.009 27.731 28.738 0.003 0.000 0.902 228 Q HN 0.957 nan 8.270 nan 0.000 0.425 229 A N 0.005 122.829 122.820 0.007 0.000 1.865 229 A HA -0.168 4.232 4.320 0.133 0.000 0.217 229 A C 2.100 179.691 177.584 0.011 0.000 1.191 229 A CA 1.600 53.642 52.037 0.008 0.000 0.623 229 A CB -0.844 18.161 19.000 0.009 0.000 0.826 229 A HN 0.449 nan 8.150 nan 0.000 0.444 230 L N -0.615 120.616 121.223 0.013 0.000 2.027 230 L HA -0.135 4.285 4.340 0.133 0.000 0.206 230 L C 2.547 179.427 176.870 0.017 0.000 1.074 230 L CA 1.013 55.862 54.840 0.016 0.000 0.745 230 L CB -0.494 41.575 42.059 0.017 0.000 0.898 230 L HN 0.251 nan 8.230 nan 0.000 0.433 231 V N -0.323 119.599 119.914 0.014 0.000 2.407 231 V HA -0.292 3.908 4.120 0.133 0.000 0.248 231 V C 2.085 178.185 176.094 0.011 0.000 1.055 231 V CA 1.803 64.111 62.300 0.013 0.000 1.049 231 V CB -0.557 31.273 31.823 0.011 0.000 0.662 231 V HN 0.421 nan 8.190 nan 0.000 0.455 232 D N -0.031 120.373 120.400 0.007 0.000 2.123 232 D HA -0.150 4.570 4.640 0.133 0.000 0.196 232 D C 2.436 178.740 176.300 0.007 0.000 0.992 232 D CA 1.269 55.271 54.000 0.003 0.000 0.833 232 D CB -0.227 40.573 40.800 0.000 0.000 0.954 232 D HN 0.396 nan 8.370 nan 0.000 0.455 233 R N 0.047 120.555 120.500 0.012 0.000 2.073 233 R HA -0.010 4.410 4.340 0.133 0.000 0.234 233 R C 2.566 178.880 176.300 0.023 0.000 1.134 233 R CA 0.761 56.871 56.100 0.017 0.000 0.952 233 R CB -0.268 30.044 30.300 0.021 0.000 0.850 233 R HN 0.239 nan 8.270 nan 0.000 0.433 234 I N 0.329 120.915 120.570 0.026 0.000 2.226 234 I HA -0.282 3.968 4.170 0.133 0.000 0.245 234 I C 2.801 178.934 176.117 0.026 0.000 1.100 234 I CA 1.170 62.490 61.300 0.034 0.000 1.374 234 I CB -0.316 37.705 38.000 0.034 0.000 1.057 234 I HN 0.176 nan 8.210 nan 0.000 0.413 235 R N 1.585 122.094 120.500 0.016 0.000 2.073 235 R HA -0.142 4.278 4.340 0.133 0.000 0.234 235 R C 2.094 178.397 176.300 0.006 0.000 1.134 235 R CA 1.540 57.646 56.100 0.009 0.000 0.952 235 R CB -0.161 30.140 30.300 0.001 0.000 0.850 235 R HN 0.337 nan 8.270 nan 0.000 0.433 236 L N -0.178 121.048 121.223 0.004 0.000 2.591 236 L HA 0.063 4.482 4.340 0.133 0.000 0.228 236 L C 1.697 178.567 176.870 0.001 0.000 1.133 236 L CA 0.336 55.177 54.840 0.001 0.000 0.880 236 L CB 0.130 42.189 42.059 -0.001 0.000 1.033 236 L HN 0.293 nan 8.230 nan 0.000 0.450 237 Q N -0.929 118.875 119.800 0.007 0.000 2.380 237 Q HA 0.170 4.590 4.340 0.133 0.000 0.181 237 Q C 2.141 178.145 176.000 0.007 0.000 0.657 237 Q CA 0.520 56.326 55.803 0.005 0.000 0.819 237 Q CB -0.359 28.389 28.738 0.017 0.000 1.184 237 Q HN 0.259 nan 8.270 nan 0.000 0.535 238 G N 1.769 110.594 108.800 0.041 0.000 2.491 238 G HA2 -0.278 3.762 3.960 0.133 0.000 0.218 238 G HA3 -0.278 3.762 3.960 0.133 0.000 0.218 238 G C 1.364 176.286 174.900 0.037 0.000 1.180 238 G CA 1.324 46.468 45.100 0.074 0.000 0.774 238 G HN 0.155 nan 8.290 nan 0.000 0.562 239 L N 0.681 121.920 121.223 0.027 0.000 2.007 239 L HA 0.189 4.608 4.340 0.133 0.000 0.205 239 L C 2.686 179.554 176.870 -0.004 0.000 1.073 239 L CA 2.646 57.494 54.840 0.014 0.000 0.744 239 L CB -0.775 41.293 42.059 0.015 0.000 0.898 239 L HN 0.269 nan 8.230 nan 0.000 0.435 240 K N -1.001 119.397 120.400 -0.004 0.000 2.032 240 K HA -0.208 4.191 4.320 0.133 0.000 0.209 240 K C 1.321 177.906 176.600 -0.025 0.000 1.048 240 K CA 2.173 58.455 56.287 -0.010 0.000 0.927 240 K CB -0.114 32.383 32.500 -0.006 0.000 0.712 240 K HN 0.442 nan 8.250 nan 0.000 0.441 241 D N -0.832 119.544 120.400 -0.040 0.000 2.379 241 D HA 0.061 4.780 4.640 0.133 0.000 0.218 241 D C 1.629 177.858 176.300 -0.119 0.000 1.006 241 D CA 0.797 54.756 54.000 -0.068 0.000 0.893 241 D CB 0.296 41.055 40.800 -0.067 0.000 1.019 241 D HN 0.252 nan 8.370 nan 0.000 0.503 242 M N -0.327 119.189 119.600 -0.140 0.000 2.367 242 M HA 0.066 4.626 4.480 0.133 0.000 0.256 242 M C 1.364 177.538 176.300 -0.211 0.000 1.091 242 M CA 0.661 55.802 55.300 -0.265 0.000 1.049 242 M CB 0.891 33.231 32.600 -0.433 0.000 1.406 242 M HN 0.007 nan 8.290 nan 0.000 0.498 243 T N -5.207 109.298 114.554 -0.081 0.000 3.105 243 T HA 0.283 4.713 4.350 0.133 0.000 0.257 243 T C 1.497 176.184 174.700 -0.020 0.000 0.949 243 T CA 0.712 62.794 62.100 -0.029 0.000 0.959 243 T CB 0.258 69.144 68.868 0.030 0.000 1.205 243 T HN 0.368 nan 8.240 nan 0.000 0.496 244 G N 2.100 110.890 108.800 -0.017 0.000 2.203 244 G HA2 -0.098 3.942 3.960 0.133 0.000 0.263 244 G HA3 -0.098 3.942 3.960 0.133 0.000 0.263 244 G C 0.461 175.362 174.900 0.003 0.000 1.012 244 G CA 0.122 45.218 45.100 -0.007 0.000 0.749 244 G HN 1.450 nan 8.290 nan 0.000 0.512 245 A N -0.043 122.781 122.820 0.006 0.000 3.063 245 A HA 0.605 5.004 4.320 0.133 0.000 0.263 245 A C 0.868 178.461 177.584 0.014 0.000 1.736 245 A CA 0.517 52.560 52.037 0.009 0.000 1.408 245 A CB 0.107 19.110 19.000 0.006 0.000 1.108 245 A HN 1.467 nan 8.150 nan 0.000 0.621 246 V N 1.961 121.886 119.914 0.018 0.000 2.732 246 V HA 0.429 4.629 4.120 0.133 0.000 0.297 246 V C -0.054 176.056 176.094 0.028 0.000 1.060 246 V CA -0.631 61.683 62.300 0.024 0.000 1.038 246 V CB 1.354 33.194 31.823 0.028 0.000 1.003 246 V HN 0.640 nan 8.190 nan 0.000 0.481 247 L N 5.559 126.801 121.223 0.031 0.000 2.307 247 L HA 0.495 4.915 4.340 0.133 0.000 0.282 247 L C 0.385 177.284 176.870 0.047 0.000 1.051 247 L CA 0.687 55.548 54.840 0.036 0.000 0.804 247 L CB 1.577 43.654 42.059 0.029 0.000 1.197 247 L HN 0.804 nan 8.230 nan 0.000 0.431 248 S N 5.331 121.065 115.700 0.056 0.000 2.549 248 S HA 0.266 4.816 4.470 0.133 0.000 0.283 248 S C -1.680 172.970 174.600 0.084 0.000 1.320 248 S CA -0.745 57.499 58.200 0.073 0.000 1.058 248 S CB 0.792 64.044 63.200 0.087 0.000 0.882 248 S HN 0.651 nan 8.310 nan 0.000 0.498 249 P HA -0.146 nan 4.420 nan 0.000 0.216 249 P C 1.398 178.747 177.300 0.081 0.000 1.150 249 P CA 1.008 64.164 63.100 0.092 0.000 0.837 249 P CB -0.086 31.689 31.700 0.124 0.000 0.786 250 H N 0.165 119.242 119.070 0.011 0.000 2.353 250 H HA -0.133 4.409 4.556 -0.023 0.000 0.300 250 H C 1.122 176.444 175.328 -0.010 0.000 1.090 250 H CA 1.869 57.914 56.048 -0.005 0.000 1.327 250 H CB -0.370 29.387 29.762 -0.008 0.000 1.383 250 H HN 0.002 nan 8.280 nan 0.000 0.508 251 D N 0.486 120.936 120.400 0.084 0.000 2.144 251 D HA -0.035 4.684 4.640 0.133 0.000 0.200 251 D C 2.302 178.574 176.300 -0.047 0.000 0.978 251 D CA 1.218 55.227 54.000 0.014 0.000 0.833 251 D CB -0.448 40.399 40.800 0.078 0.000 0.961 251 D HN 0.487 nan 8.370 nan 0.000 0.470 252 A N 0.887 123.693 122.820 -0.022 0.000 1.933 252 A HA -0.047 4.353 4.320 0.133 0.000 0.218 252 A C 2.278 179.818 177.584 -0.074 0.000 1.175 252 A CA 2.075 54.093 52.037 -0.032 0.000 0.628 252 A CB -0.688 18.307 19.000 -0.007 0.000 0.814 252 A HN 0.228 nan 8.150 nan 0.000 0.444 253 A N -0.375 122.382 122.820 -0.105 0.000 1.902 253 A HA -0.013 4.386 4.320 0.133 0.000 0.217 253 A C 2.165 179.645 177.584 -0.174 0.000 1.181 253 A CA 1.430 53.382 52.037 -0.143 0.000 0.623 253 A CB -0.545 18.359 19.000 -0.159 0.000 0.818 253 A HN 0.464 nan 8.150 nan 0.000 0.443 254 L N -1.029 120.064 121.223 -0.217 0.000 2.093 254 L HA -0.143 4.277 4.340 0.133 0.000 0.208 254 L C 2.528 179.322 176.870 -0.127 0.000 1.085 254 L CA 0.947 55.668 54.840 -0.199 0.000 0.755 254 L CB -0.398 41.531 42.059 -0.218 0.000 0.904 254 L HN 0.475 nan 8.230 nan 0.000 0.435 255 L N -0.322 120.847 121.223 -0.090 0.000 2.046 255 L HA -0.214 4.206 4.340 0.133 0.000 0.208 255 L C 2.409 179.243 176.870 -0.060 0.000 1.077 255 L CA 1.824 56.633 54.840 -0.051 0.000 0.747 255 L CB -0.404 41.634 42.059 -0.034 0.000 0.896 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 M N -1.137 118.413 119.600 -0.082 0.000 2.159 256 M HA -0.209 4.351 4.480 0.133 0.000 0.263 256 M C 2.442 178.682 176.300 -0.099 0.000 1.063 256 M CA 1.559 56.805 55.300 -0.090 0.000 1.110 256 M CB -0.380 32.155 32.600 -0.110 0.000 1.374 256 M HN 0.264 nan 8.290 nan 0.000 0.411 257 R N 0.334 120.762 120.500 -0.119 0.000 2.081 257 R HA -0.126 4.293 4.340 0.133 0.000 0.235 257 R C 2.219 178.456 176.300 -0.105 0.000 1.131 257 R CA 1.732 57.753 56.100 -0.132 0.000 0.960 257 R CB -0.489 29.710 30.300 -0.169 0.000 0.856 257 R HN 0.447 nan 8.270 nan 0.000 0.436 258 G N 0.808 109.559 108.800 -0.082 0.000 2.402 258 G HA2 -0.216 3.824 3.960 0.133 0.000 0.216 258 G HA3 -0.216 3.824 3.960 0.133 0.000 0.216 258 G C 1.438 176.371 174.900 0.054 0.000 1.162 258 G CA 0.686 45.800 45.100 0.023 0.000 0.777 258 G HN 0.279 nan 8.290 nan 0.000 0.539 259 I N 0.445 121.019 120.570 0.007 0.000 2.454 259 I HA -0.148 4.101 4.170 0.133 0.000 0.254 259 I C 2.558 178.669 176.117 -0.009 0.000 1.156 259 I CA 0.924 62.226 61.300 0.003 0.000 1.433 259 I CB -0.043 37.936 38.000 -0.035 0.000 1.082 259 I HN 0.126 nan 8.210 nan 0.000 0.432 260 K N 0.136 120.516 120.400 -0.032 0.000 2.360 260 K HA -0.119 4.280 4.320 0.133 0.000 0.201 260 K C 1.462 178.053 176.600 -0.015 0.000 1.046 260 K CA 1.740 58.001 56.287 -0.044 0.000 0.945 260 K CB -0.204 32.252 32.500 -0.073 0.000 0.750 260 K HN 0.476 nan 8.250 nan 0.000 0.464 261 T N -2.102 112.460 114.554 0.014 0.000 3.132 261 T HA 0.126 4.555 4.350 0.133 0.000 0.274 261 T C 1.318 176.014 174.700 -0.006 0.000 1.011 261 T CA -0.423 61.685 62.100 0.013 0.000 0.899 261 T CB 0.122 69.019 68.868 0.047 0.000 1.089 261 T HN -0.055 nan 8.240 nan 0.000 0.543 262 L N 3.657 124.884 121.223 0.006 0.000 1.990 262 L HA -0.190 4.230 4.340 0.133 0.000 0.213 262 L C 2.397 179.118 176.870 -0.248 0.000 1.072 262 L CA 2.494 57.321 54.840 -0.023 0.000 0.755 262 L CB -0.813 41.290 42.059 0.074 0.000 0.889 262 L HN 0.512 nan 8.230 nan 0.000 0.432 263 N N -0.000 118.462 118.700 -0.396 0.000 2.069 263 N HA -0.260 4.559 4.740 0.133 0.000 0.191 263 N C 1.897 177.108 175.510 -0.499 0.000 1.031 263 N CA 2.466 54.933 53.050 -0.971 0.000 0.852 263 N CB -1.006 37.108 38.487 -0.623 0.000 1.018 263 N HN 0.523 nan 8.380 nan 0.000 0.423 264 L N 0.166 121.257 121.223 -0.220 0.000 2.056 264 L HA -0.020 4.399 4.340 0.133 0.000 0.207 264 L C 2.926 179.730 176.870 -0.109 0.000 1.078 264 L CA 1.105 55.876 54.840 -0.116 0.000 0.749 264 L CB -0.377 41.643 42.059 -0.064 0.000 0.901 264 L HN 0.128 nan 8.230 nan 0.000 0.433 265 R N -0.615 119.825 120.500 -0.101 0.000 2.066 265 R HA -0.095 4.324 4.340 0.133 0.000 0.232 265 R C 2.348 178.635 176.300 -0.022 0.000 1.131 265 R CA 1.127 57.170 56.100 -0.096 0.000 0.955 265 R CB -0.249 30.048 30.300 -0.004 0.000 0.851 265 R HN 0.231 nan 8.270 nan 0.000 0.432 266 M N 0.933 120.545 119.600 0.019 0.000 2.159 266 M HA -0.143 4.417 4.480 0.133 0.000 0.263 266 M C 1.365 177.722 176.300 0.094 0.000 1.063 266 M CA 1.529 56.878 55.300 0.082 0.000 1.110 266 M CB -0.838 31.785 32.600 0.040 0.000 1.374 266 M HN 0.017 nan 8.290 nan 0.000 0.411 267 D N -0.202 120.227 120.400 0.049 0.000 2.104 267 D HA -0.171 4.549 4.640 0.133 0.000 0.194 267 D C 2.155 178.472 176.300 0.028 0.000 0.994 267 D CA 1.216 55.257 54.000 0.069 0.000 0.830 267 D CB -0.250 40.578 40.800 0.046 0.000 0.959 267 D HN 0.145 nan 8.370 nan 0.000 0.452 268 R N 0.179 120.659 120.500 -0.033 0.000 2.092 268 R HA -0.083 4.337 4.340 0.133 0.000 0.231 268 R C 2.132 178.407 176.300 -0.042 0.000 1.119 268 R CA 1.305 57.364 56.100 -0.070 0.000 0.970 268 R CB -0.671 29.540 30.300 -0.148 0.000 0.864 268 R HN 0.325 nan 8.270 nan 0.000 0.440 269 H N -0.743 118.342 119.070 0.026 0.000 2.319 269 H HA -0.137 4.497 4.556 0.131 0.000 0.299 269 H C 2.156 177.518 175.328 0.056 0.000 1.092 269 H CA 1.913 57.996 56.048 0.059 0.000 1.302 269 H CB -0.543 29.271 29.762 0.086 0.000 1.373 269 H HN 0.258 nan 8.280 nan 0.000 0.497 270 C N 0.678 120.077 119.300 0.164 0.000 2.432 270 C HA -0.072 4.467 4.460 0.133 0.000 0.277 270 C C 3.168 178.208 174.990 0.084 0.000 1.249 270 C CA 0.855 59.935 59.018 0.104 0.000 1.725 270 C CB -1.114 26.667 27.740 0.068 0.000 2.028 270 C HN 0.634 nan 8.230 nan 0.000 0.477 271 A N 1.022 123.880 122.820 0.064 0.000 1.877 271 A HA -0.228 4.171 4.320 0.133 0.000 0.216 271 A C 1.904 179.520 177.584 0.053 0.000 1.186 271 A CA 2.081 54.145 52.037 0.046 0.000 0.620 271 A CB -0.931 18.084 19.000 0.027 0.000 0.822 271 A HN 0.783 nan 8.150 nan 0.000 0.443 272 N N -0.113 118.622 118.700 0.058 0.000 2.084 272 N HA -0.114 4.705 4.740 0.133 0.000 0.190 272 N C 2.000 177.571 175.510 0.102 0.000 1.030 272 N CA 1.035 54.124 53.050 0.066 0.000 0.849 272 N CB -0.241 38.283 38.487 0.062 0.000 1.012 272 N HN 0.501 nan 8.380 nan 0.000 0.423 273 A N 1.304 124.203 122.820 0.131 0.000 1.933 273 A HA -0.206 4.194 4.320 0.133 0.000 0.218 273 A C 2.065 179.717 177.584 0.115 0.000 1.175 273 A CA 1.265 53.391 52.037 0.148 0.000 0.628 273 A CB -0.492 18.609 19.000 0.169 0.000 0.814 273 A HN 0.328 nan 8.150 nan 0.000 0.444 274 Q N -0.497 119.358 119.800 0.091 0.000 2.061 274 Q HA -0.132 4.288 4.340 0.133 0.000 0.204 274 Q C 2.128 178.170 176.000 0.069 0.000 0.984 274 Q CA 1.755 57.601 55.803 0.072 0.000 0.846 274 Q CB -0.425 28.347 28.738 0.056 0.000 0.902 274 Q HN 0.490 nan 8.270 nan 0.000 0.421 275 V N 0.861 120.815 119.914 0.067 0.000 2.358 275 V HA -0.226 3.973 4.120 0.133 0.000 0.246 275 V C 2.109 178.259 176.094 0.093 0.000 1.047 275 V CA 1.333 63.672 62.300 0.065 0.000 1.035 275 V CB -0.453 31.395 31.823 0.041 0.000 0.658 275 V HN 0.296 nan 8.190 nan 0.000 0.452 276 L N 0.732 122.015 121.223 0.100 0.000 2.093 276 L HA 0.002 4.421 4.340 0.133 0.000 0.208 276 L C 2.416 179.359 176.870 0.121 0.000 1.085 276 L CA 2.187 57.105 54.840 0.130 0.000 0.755 276 L CB -0.951 41.199 42.059 0.151 0.000 0.904 276 L HN 0.222 nan 8.230 nan 0.000 0.435 277 A N -0.811 122.058 122.820 0.082 0.000 1.898 277 A HA -0.197 4.203 4.320 0.133 0.000 0.216 277 A C 2.147 179.738 177.584 0.012 0.000 1.181 277 A CA 1.660 53.715 52.037 0.031 0.000 0.620 277 A CB -0.551 18.479 19.000 0.049 0.000 0.819 277 A HN 0.580 nan 8.150 nan 0.000 0.442 278 E N -1.425 118.804 120.200 0.048 0.000 2.110 278 E HA -0.164 4.266 4.350 0.133 0.000 0.193 278 E C 1.735 178.358 176.600 0.038 0.000 0.988 278 E CA 1.218 57.639 56.400 0.034 0.000 0.804 278 E CB -0.254 29.477 29.700 0.051 0.000 0.745 278 E HN 0.717 nan 8.360 nan 0.000 0.458 279 F N 1.500 121.414 119.950 -0.059 0.000 2.084 279 F HA -0.131 4.476 4.527 0.133 0.000 0.296 279 F C 1.937 177.664 175.800 -0.121 0.000 1.111 279 F CA 1.199 59.156 58.000 -0.072 0.000 1.224 279 F CB -0.255 38.711 39.000 -0.057 0.000 0.991 279 F HN -0.116 nan 8.300 nan 0.000 0.471 280 L N 0.265 121.368 121.223 -0.201 0.000 2.079 280 L HA -0.240 4.179 4.340 0.133 0.000 0.210 280 L C 2.739 179.377 176.870 -0.387 0.000 1.081 280 L CA 1.222 55.807 54.840 -0.425 0.000 0.752 280 L CB -1.166 40.612 42.059 -0.468 0.000 0.896 280 L HN 0.298 nan 8.230 nan 0.000 0.433 281 A N -0.015 122.655 122.820 -0.251 0.000 2.019 281 A HA -0.164 4.235 4.320 0.133 0.000 0.219 281 A C 2.288 179.752 177.584 -0.201 0.000 1.164 281 A CA 1.310 53.233 52.037 -0.190 0.000 0.644 281 A CB -0.375 18.556 19.000 -0.115 0.000 0.805 281 A HN 0.407 nan 8.150 nan 0.000 0.449 282 R N -0.707 119.636 120.500 -0.261 0.000 2.280 282 R HA 0.082 4.502 4.340 0.133 0.000 0.195 282 R C -0.189 175.939 176.300 -0.287 0.000 0.935 282 R CA -0.047 55.911 56.100 -0.237 0.000 1.033 282 R CB 0.092 30.265 30.300 -0.212 0.000 0.964 282 R HN 0.428 nan 8.270 nan 0.000 0.489 283 Q N 1.584 121.146 119.800 -0.397 0.000 2.314 283 Q HA 0.076 4.495 4.340 0.133 0.000 0.258 283 Q C -1.612 174.259 176.000 -0.216 0.000 0.954 283 Q CA -2.006 53.584 55.803 -0.356 0.000 0.890 283 Q CB 0.683 29.144 28.738 -0.462 0.000 1.210 283 Q HN 0.028 nan 8.270 nan 0.000 0.410 284 P HA -0.140 nan 4.420 nan 0.000 0.223 284 P C 0.289 177.537 177.300 -0.086 0.000 1.151 284 P CA 1.095 64.134 63.100 -0.101 0.000 0.787 284 P CB 0.607 32.263 31.700 -0.075 0.000 0.788 285 Q N -0.484 119.260 119.800 -0.093 0.000 2.432 285 Q HA 0.067 4.486 4.340 0.133 0.000 0.205 285 Q C 0.584 176.542 176.000 -0.070 0.000 0.945 285 Q CA 0.439 56.202 55.803 -0.066 0.000 0.924 285 Q CB -0.183 28.529 28.738 -0.044 0.000 1.016 285 Q HN 0.126 nan 8.270 nan 0.000 0.503 286 V N 1.235 121.084 119.914 -0.108 0.000 2.407 286 V HA 0.086 4.286 4.120 0.133 0.000 0.278 286 V C 0.915 176.960 176.094 -0.082 0.000 1.037 286 V CA -0.330 61.918 62.300 -0.086 0.000 0.900 286 V CB 1.568 33.278 31.823 -0.189 0.000 0.983 286 V HN 0.084 nan 8.190 nan 0.000 0.459 287 E N 4.475 124.639 120.200 -0.060 0.000 2.051 287 E HA 0.048 4.478 4.350 0.133 0.000 0.189 287 E C 0.088 176.631 176.600 -0.095 0.000 0.979 287 E CA 1.099 57.456 56.400 -0.071 0.000 0.803 287 E CB 0.188 29.851 29.700 -0.061 0.000 0.761 287 E HN 0.659 nan 8.360 nan 0.000 0.451 288 L N -2.933 118.213 121.223 -0.129 0.000 2.940 288 L HA 0.482 4.902 4.340 0.133 0.000 0.270 288 L C -1.095 175.635 176.870 -0.234 0.000 1.030 288 L CA -0.928 53.812 54.840 -0.168 0.000 0.928 288 L CB 1.021 42.978 42.059 -0.169 0.000 1.506 288 L HN -0.182 nan 8.230 nan 0.000 0.405 289 I N 1.892 122.340 120.570 -0.205 0.000 2.354 289 I HA 0.369 4.619 4.170 0.133 0.000 0.286 289 I C 0.736 176.739 176.117 -0.190 0.000 1.007 289 I CA -0.646 60.543 61.300 -0.184 0.000 1.167 289 I CB 1.298 39.240 38.000 -0.096 0.000 1.320 289 I HN 0.688 nan 8.210 nan 0.000 0.458 290 H N 5.901 124.915 119.070 -0.094 0.000 2.387 290 H HA -0.075 4.561 4.556 0.133 0.000 0.299 290 H C -0.519 174.827 175.328 0.031 0.000 1.090 290 H CA 1.457 57.461 56.048 -0.073 0.000 1.332 290 H CB 0.034 29.704 29.762 -0.152 0.000 1.386 290 H HN 0.665 nan 8.280 nan 0.000 0.516 291 Y N -3.675 116.681 120.300 0.094 0.000 2.638 291 Y HA 0.435 5.064 4.550 0.132 0.000 0.334 291 Y C -3.275 172.654 175.900 0.049 0.000 1.182 291 Y CA -2.730 55.390 58.100 0.033 0.000 1.102 291 Y CB 0.505 38.957 38.460 -0.014 0.000 1.343 291 Y HN -0.230 nan 8.280 nan 0.000 0.463 292 P HA 0.368 nan 4.420 nan 0.000 0.275 292 P C 0.027 177.401 177.300 0.123 0.000 1.266 292 P CA 0.312 63.537 63.100 0.207 0.000 0.793 292 P CB 1.281 33.067 31.700 0.145 0.000 1.074 310 P HA 0.118 nan 4.420 nan 0.000 0.237 310 P C 0.488 177.786 177.300 -0.003 0.000 1.701 310 P CA 1.349 64.419 63.100 -0.051 0.000 0.955 310 P CB -0.273 31.311 31.700 -0.192 0.000 1.937 311 G N 1.374 110.154 108.800 -0.033 0.000 2.622 311 G HA2 -0.272 3.768 3.960 0.133 0.000 0.307 311 G HA3 -0.272 3.768 3.960 0.133 0.000 0.307 311 G C 0.915 175.841 174.900 0.044 0.000 1.226 311 G CA -0.046 44.996 45.100 -0.096 0.000 0.997 311 G HN 0.497 nan 8.290 nan 0.000 0.551 312 G N -0.649 108.224 108.800 0.122 0.000 3.523 312 G HA2 0.498 4.538 3.960 0.133 0.000 0.270 312 G HA3 0.498 4.538 3.960 0.133 0.000 0.270 312 G C 0.543 175.585 174.900 0.237 0.000 1.134 312 G CA 0.303 45.535 45.100 0.218 0.000 0.825 312 G HN 0.422 nan 8.290 nan 0.000 0.534 313 M N 1.020 120.755 119.600 0.225 0.000 2.216 313 M HA 0.530 5.090 4.480 0.133 0.000 0.356 313 M C -0.382 176.141 176.300 0.372 0.000 1.205 313 M CA -0.613 54.847 55.300 0.266 0.000 1.122 313 M CB 1.148 33.856 32.600 0.180 0.000 1.571 313 M HN -0.099 nan 8.290 nan 0.000 0.464 314 I N 1.467 122.218 120.570 0.303 0.000 2.686 314 I HA 0.733 4.983 4.170 0.133 0.000 0.295 314 I C -0.752 175.264 176.117 -0.169 0.000 1.114 314 I CA -0.856 60.507 61.300 0.105 0.000 1.038 314 I CB 2.438 40.526 38.000 0.147 0.000 1.238 314 I HN 0.758 nan 8.210 nan 0.000 0.420 315 A N 5.535 127.973 122.820 -0.638 0.000 2.398 315 A HA 0.904 5.304 4.320 0.133 0.000 0.301 315 A C -1.187 176.304 177.584 -0.156 0.000 1.041 315 A CA -0.379 51.361 52.037 -0.494 0.000 0.711 315 A CB 1.161 19.621 19.000 -0.900 0.000 1.240 315 A HN 0.641 nan 8.150 nan 0.000 0.420 316 F N -0.146 119.690 119.950 -0.191 0.000 2.664 316 F HA 0.910 5.516 4.527 0.132 0.000 0.317 316 F C -0.654 175.026 175.800 -0.199 0.000 1.108 316 F CA -1.126 56.714 58.000 -0.267 0.000 0.957 316 F CB 1.380 40.222 39.000 -0.265 0.000 1.365 316 F HN 0.471 nan 8.300 nan 0.000 0.475 317 E N 1.402 121.518 120.200 -0.140 0.000 2.176 317 E HA 0.525 4.955 4.350 0.133 0.000 0.267 317 E C -1.745 174.826 176.600 -0.048 0.000 0.893 317 E CA -0.463 55.852 56.400 -0.141 0.000 0.761 317 E CB 1.499 31.130 29.700 -0.116 0.000 1.133 317 E HN 0.786 nan 8.360 nan 0.000 0.409 318 L N 5.494 126.644 121.223 -0.123 0.000 2.292 318 L HA 0.317 4.737 4.340 0.133 0.000 0.284 318 L C 1.338 178.175 176.870 -0.055 0.000 1.065 318 L CA -0.355 54.440 54.840 -0.076 0.000 0.806 318 L CB 1.017 42.979 42.059 -0.162 0.000 1.175 318 L HN 0.667 nan 8.230 nan 0.000 0.431 319 K N 2.573 122.949 120.400 -0.040 0.000 2.103 319 K HA -0.120 4.279 4.320 0.133 0.000 0.207 319 K C 1.713 178.297 176.600 -0.025 0.000 1.048 319 K CA 1.399 57.667 56.287 -0.032 0.000 0.930 319 K CB -0.148 32.333 32.500 -0.032 0.000 0.716 319 K HN 0.915 nan 8.250 nan 0.000 0.444 320 G N 0.779 109.562 108.800 -0.028 0.000 2.882 320 G HA2 0.136 4.176 3.960 0.133 0.000 0.206 320 G HA3 0.136 4.176 3.960 0.133 0.000 0.206 320 G C 0.738 175.630 174.900 -0.012 0.000 1.155 320 G CA 0.387 45.476 45.100 -0.018 0.000 0.800 320 G HN 0.488 nan 8.290 nan 0.000 0.524 321 G N 0.276 109.068 108.800 -0.013 0.000 2.564 321 G HA2 -0.361 3.678 3.960 0.133 0.000 0.273 321 G HA3 -0.361 3.678 3.960 0.133 0.000 0.273 321 G C 1.120 176.052 174.900 0.053 0.000 1.242 321 G CA 0.167 45.278 45.100 0.018 0.000 0.951 321 G HN 0.570 nan 8.290 nan 0.000 0.564 322 I N 1.274 121.909 120.570 0.109 0.000 2.286 322 I HA -0.015 4.234 4.170 0.133 0.000 0.248 322 I C 2.757 178.955 176.117 0.135 0.000 1.115 322 I CA 2.652 64.081 61.300 0.214 0.000 1.392 322 I CB -0.608 37.482 38.000 0.150 0.000 1.065 322 I HN 0.697 nan 8.210 nan 0.000 0.418 323 G N -0.109 108.727 108.800 0.060 0.000 2.402 323 G HA2 -0.229 3.811 3.960 0.133 0.000 0.216 323 G HA3 -0.229 3.811 3.960 0.133 0.000 0.216 323 G C 1.736 176.637 174.900 0.002 0.000 1.162 323 G CA 0.647 45.769 45.100 0.036 0.000 0.777 323 G HN 0.536 nan 8.290 nan 0.000 0.539 324 A N 0.897 123.703 122.820 -0.025 0.000 1.930 324 A HA 0.179 4.579 4.320 0.133 0.000 0.217 324 A C 2.685 180.205 177.584 -0.106 0.000 1.175 324 A CA 2.021 54.034 52.037 -0.040 0.000 0.627 324 A CB -1.008 17.964 19.000 -0.048 0.000 0.815 324 A HN 0.494 nan 8.150 nan 0.000 0.443 325 G N -0.504 108.103 108.800 -0.320 0.000 2.418 325 G HA2 -0.232 3.808 3.960 0.133 0.000 0.217 325 G HA3 -0.232 3.808 3.960 0.133 0.000 0.217 325 G C 1.777 176.453 174.900 -0.373 0.000 1.158 325 G CA 0.916 45.530 45.100 -0.809 0.000 0.771 325 G HN 0.560 nan 8.290 nan 0.000 0.545 326 R N -0.099 120.325 120.500 -0.126 0.000 2.081 326 R HA 0.020 4.440 4.340 0.133 0.000 0.235 326 R C 2.834 179.158 176.300 0.040 0.000 1.131 326 R CA 1.176 57.304 56.100 0.047 0.000 0.960 326 R CB -0.244 30.107 30.300 0.084 0.000 0.856 326 R HN 0.269 nan 8.270 nan 0.000 0.436 327 R N -0.528 119.993 120.500 0.034 0.000 2.092 327 R HA -0.111 4.309 4.340 0.133 0.000 0.231 327 R C 2.115 178.453 176.300 0.063 0.000 1.119 327 R CA 1.255 57.381 56.100 0.043 0.000 0.970 327 R CB -0.347 29.979 30.300 0.043 0.000 0.864 327 R HN 0.182 nan 8.270 nan 0.000 0.440 328 F N 1.456 121.368 119.950 -0.063 0.000 2.102 328 F HA -0.221 4.386 4.527 0.133 0.000 0.298 328 F C 2.203 177.985 175.800 -0.030 0.000 1.105 328 F CA 1.495 59.467 58.000 -0.046 0.000 1.239 328 F CB -0.050 38.910 39.000 -0.067 0.000 0.991 328 F HN -0.135 nan 8.300 nan 0.000 0.474 329 M N 0.444 120.070 119.600 0.043 0.000 2.117 329 M HA -0.234 4.326 4.480 0.133 0.000 0.262 329 M C 1.896 178.157 176.300 -0.065 0.000 1.065 329 M CA 1.688 56.977 55.300 -0.019 0.000 1.114 329 M CB -1.845 30.818 32.600 0.105 0.000 1.361 329 M HN 0.323 nan 8.290 nan 0.000 0.408 330 N N 0.144 118.826 118.700 -0.029 0.000 2.223 330 N HA -0.072 4.748 4.740 0.133 0.000 0.185 330 N C 1.616 177.091 175.510 -0.057 0.000 1.016 330 N CA 1.026 54.062 53.050 -0.023 0.000 0.863 330 N CB -0.033 38.454 38.487 0.000 0.000 0.983 330 N HN 0.350 nan 8.380 nan 0.000 0.429 331 A N 1.101 123.857 122.820 -0.107 0.000 2.067 331 A HA 0.084 4.483 4.320 0.133 0.000 0.217 331 A C 0.877 178.369 177.584 -0.153 0.000 1.156 331 A CA 0.132 52.097 52.037 -0.120 0.000 0.683 331 A CB -0.262 18.664 19.000 -0.123 0.000 0.808 331 A HN 0.131 nan 8.150 nan 0.000 0.455 332 L N 0.308 121.393 121.223 -0.229 0.000 2.525 332 L HA -0.040 4.380 4.340 0.133 0.000 0.278 332 L C 1.207 178.049 176.870 -0.046 0.000 1.218 332 L CA 0.200 54.938 54.840 -0.170 0.000 0.878 332 L CB 0.369 42.324 42.059 -0.173 0.000 1.127 332 L HN 0.460 nan 8.230 nan 0.000 0.492 333 Q N 1.899 121.696 119.800 -0.005 0.000 2.280 333 Q HA 0.067 4.487 4.340 0.133 0.000 0.244 333 Q C 0.966 176.986 176.000 0.034 0.000 0.847 333 Q CA -0.073 55.737 55.803 0.011 0.000 0.945 333 Q CB 0.709 29.447 28.738 0.001 0.000 1.115 333 Q HN 0.657 nan 8.270 nan 0.000 0.513 334 L N -1.009 120.259 121.223 0.075 0.000 2.519 334 L HA 0.350 4.770 4.340 0.133 0.000 0.194 334 L C -0.058 176.848 176.870 0.059 0.000 1.072 334 L CA 0.627 55.498 54.840 0.052 0.000 0.845 334 L CB 0.247 42.332 42.059 0.043 0.000 1.138 334 L HN -0.089 nan 8.230 nan 0.000 0.487 335 F N 1.012 120.955 119.950 -0.010 0.000 2.563 335 F HA 0.184 4.791 4.527 0.134 0.000 0.363 335 F C 1.070 176.875 175.800 0.009 0.000 1.123 335 F CA 0.452 58.461 58.000 0.014 0.000 1.307 335 F CB 0.375 39.392 39.000 0.027 0.000 1.115 335 F HN -0.072 nan 8.300 nan 0.000 0.592 336 S N 3.157 118.960 115.700 0.172 0.000 2.541 336 S HA 0.455 5.004 4.470 0.133 0.000 0.283 336 S C -0.134 174.553 174.600 0.144 0.000 1.196 336 S CA -0.922 57.348 58.200 0.116 0.000 1.062 336 S CB 1.051 64.291 63.200 0.067 0.000 1.009 336 S HN 0.406 nan 8.310 nan 0.000 0.502 337 R N 1.983 122.547 120.500 0.107 0.000 2.325 337 R HA 0.574 4.993 4.340 0.133 0.000 0.323 337 R C -0.201 176.158 176.300 0.098 0.000 1.177 337 R CA -0.099 56.066 56.100 0.108 0.000 1.018 337 R CB 0.178 30.528 30.300 0.083 0.000 1.070 337 R HN 0.641 nan 8.270 nan 0.000 0.495 338 A N 1.640 124.527 122.820 0.112 0.000 2.601 338 A HA 0.406 4.806 4.320 0.133 0.000 0.291 338 A C -1.537 176.112 177.584 0.107 0.000 1.075 338 A CA -0.655 51.439 52.037 0.096 0.000 0.671 338 A CB 1.927 20.975 19.000 0.079 0.000 1.277 338 A HN 0.353 nan 8.150 nan 0.000 0.417 339 V N 1.408 121.382 119.914 0.101 0.000 2.293 339 V HA 0.740 4.940 4.120 0.133 0.000 0.275 339 V C -0.182 175.980 176.094 0.114 0.000 1.021 339 V CA 1.152 63.523 62.300 0.118 0.000 0.815 339 V CB 0.160 32.059 31.823 0.126 0.000 1.025 339 V HN 1.828 nan 8.190 nan 0.000 0.448 340 S N 6.086 121.846 115.700 0.100 0.000 2.627 340 S HA 0.730 5.280 4.470 0.133 0.000 0.270 340 S C -2.203 172.409 174.600 0.020 0.000 1.147 340 S CA 0.037 58.274 58.200 0.062 0.000 0.944 340 S CB 1.208 64.430 63.200 0.036 0.000 1.201 340 S HN 1.774 nan 8.310 nan 0.000 0.479 341 L N -1.208 119.974 121.223 -0.067 0.000 3.020 341 L HA 0.778 5.197 4.340 0.133 0.000 0.273 341 L C 0.500 177.126 176.870 -0.406 0.000 1.018 341 L CA 0.292 55.026 54.840 -0.176 0.000 0.950 341 L CB 0.144 42.117 42.059 -0.143 0.000 1.510 341 L HN 1.876 nan 8.230 nan 0.000 0.404 342 G N 0.215 108.585 108.800 -0.716 0.000 2.143 342 G HA2 -0.185 3.854 3.960 0.133 0.000 0.249 342 G HA3 -0.185 3.854 3.960 0.133 0.000 0.249 342 G C -0.194 174.511 174.900 -0.325 0.000 0.981 342 G CA 0.544 45.000 45.100 -1.073 0.000 0.665 342 G HN 0.887 nan 8.290 nan 0.000 0.528 343 D N -0.669 119.636 120.400 -0.158 0.000 2.340 343 D HA 0.676 5.395 4.640 0.133 0.000 0.251 343 D C 1.491 177.820 176.300 0.049 0.000 1.080 343 D CA 0.264 54.240 54.000 -0.041 0.000 0.971 343 D CB 1.028 41.809 40.800 -0.032 0.000 1.137 343 D HN 0.288 nan 8.370 nan 0.000 0.475 344 A N 0.954 123.752 122.820 -0.036 0.000 1.969 344 A HA -0.102 4.298 4.320 0.133 0.000 0.218 344 A C 0.641 178.201 177.584 -0.040 0.000 1.169 344 A CA 1.142 53.140 52.037 -0.065 0.000 0.635 344 A CB -0.315 18.592 19.000 -0.155 0.000 0.810 344 A HN 0.513 nan 8.150 nan 0.000 0.445 345 E N 0.637 120.814 120.200 -0.039 0.000 2.331 345 E HA 0.434 4.864 4.350 0.133 0.000 0.272 345 E C -0.303 176.243 176.600 -0.089 0.000 1.036 345 E CA -0.079 56.280 56.400 -0.069 0.000 0.864 345 E CB 1.054 30.726 29.700 -0.046 0.000 1.035 345 E HN 0.200 nan 8.360 nan 0.000 0.408 346 S N 2.269 117.837 115.700 -0.221 0.000 2.549 346 S HA 0.321 4.870 4.470 0.133 0.000 0.279 346 S C -0.194 174.307 174.600 -0.164 0.000 1.321 346 S CA -0.454 57.529 58.200 -0.362 0.000 1.054 346 S CB 0.138 62.661 63.200 -1.128 0.000 0.899 346 S HN 0.274 nan 8.310 nan 0.000 0.497 347 L N 1.921 123.197 121.223 0.088 0.000 2.341 347 L HA 0.901 5.321 4.340 0.133 0.000 0.267 347 L C -0.187 176.942 176.870 0.431 0.000 1.009 347 L CA -0.875 54.102 54.840 0.228 0.000 0.819 347 L CB 1.872 44.009 42.059 0.130 0.000 1.323 347 L HN 0.681 nan 8.230 nan 0.000 0.425 348 A N 2.122 125.158 122.820 0.360 0.000 2.515 348 A HA 0.807 5.207 4.320 0.133 0.000 0.298 348 A C -1.457 176.256 177.584 0.214 0.000 1.059 348 A CA -0.488 51.732 52.037 0.305 0.000 0.698 348 A CB 2.135 21.302 19.000 0.278 0.000 1.289 348 A HN 0.722 nan 8.150 nan 0.000 0.404 349 Q N 1.067 120.978 119.800 0.186 0.000 2.377 349 Q HA 0.503 4.922 4.340 0.133 0.000 0.279 349 Q C -1.601 174.500 176.000 0.168 0.000 1.049 349 Q CA -0.758 55.144 55.803 0.165 0.000 0.825 349 Q CB 1.766 30.587 28.738 0.139 0.000 1.401 349 Q HN 0.859 nan 8.270 nan 0.000 0.404 350 H N 2.647 121.749 119.070 0.053 0.000 2.675 350 H HA 0.235 4.871 4.556 0.132 0.000 0.258 350 H C -2.220 173.127 175.328 0.031 0.000 1.271 350 H CA -2.114 53.937 56.048 0.006 0.000 1.462 350 H CB 1.563 31.343 29.762 0.030 0.000 1.467 350 H HN 0.485 nan 8.280 nan 0.000 0.501 351 P HA -0.264 nan 4.420 nan 0.000 0.219 351 P C 1.440 178.646 177.300 -0.157 0.000 1.158 351 P CA 2.521 65.566 63.100 -0.092 0.000 0.895 351 P CB 0.155 31.749 31.700 -0.176 0.000 0.792 352 A N -0.565 121.992 122.820 -0.437 0.000 1.978 352 A HA -0.194 4.205 4.320 0.133 0.000 0.220 352 A C 2.147 179.604 177.584 -0.211 0.000 1.170 352 A CA 2.402 54.246 52.037 -0.322 0.000 0.636 352 A CB -1.313 17.461 19.000 -0.375 0.000 0.810 352 A HN 0.393 nan 8.150 nan 0.000 0.448 353 S N -3.003 112.524 115.700 -0.289 0.000 2.539 353 S HA 0.459 5.009 4.470 0.133 0.000 0.221 353 S C 1.110 175.733 174.600 0.038 0.000 0.987 353 S CA 0.260 58.458 58.200 -0.003 0.000 0.929 353 S CB 0.017 63.340 63.200 0.205 0.000 0.832 353 S HN 0.441 nan 8.310 nan 0.000 0.492 354 M N 1.310 120.922 119.600 0.021 0.000 3.114 354 M HA 0.177 4.737 4.480 0.133 0.000 0.152 354 M C 2.351 178.691 176.300 0.067 0.000 1.756 354 M CA 0.946 56.282 55.300 0.060 0.000 1.654 354 M CB -0.466 32.185 32.600 0.085 0.000 0.853 354 M HN 0.282 nan 8.290 nan 0.000 0.596 355 T N -1.544 113.079 114.554 0.115 0.000 2.803 355 T HA -0.163 4.266 4.350 0.133 0.000 0.269 355 T C 0.848 175.557 174.700 0.015 0.000 1.052 355 T CA 1.663 63.817 62.100 0.090 0.000 1.136 355 T CB -0.573 68.399 68.868 0.173 0.000 0.864 355 T HN 0.414 nan 8.240 nan 0.000 0.467 356 H N 0.517 119.639 119.070 0.086 0.000 2.475 356 H HA 0.468 5.103 4.556 0.133 0.000 0.276 356 H C 1.929 177.335 175.328 0.129 0.000 1.126 356 H CA -0.016 56.173 56.048 0.235 0.000 1.023 356 H CB 0.217 30.159 29.762 0.298 0.000 1.669 356 H HN 0.496 nan 8.280 nan 0.000 0.573 357 S N -0.559 115.198 115.700 0.095 0.000 2.423 357 S HA -0.196 4.353 4.470 0.133 0.000 0.231 357 S C 2.135 176.735 174.600 -0.001 0.000 1.014 357 S CA 1.078 59.302 58.200 0.040 0.000 0.965 357 S CB -0.202 63.007 63.200 0.015 0.000 0.785 357 S HN 0.460 nan 8.310 nan 0.000 0.495 358 S N -0.114 115.524 115.700 -0.103 0.000 2.436 358 S HA 0.109 4.659 4.470 0.133 0.000 0.228 358 S C 0.460 174.978 174.600 -0.137 0.000 1.014 358 S CA -0.325 57.774 58.200 -0.170 0.000 0.950 358 S CB -0.758 62.266 63.200 -0.294 0.000 0.784 358 S HN 0.510 nan 8.310 nan 0.000 0.504 359 Y N 3.404 123.730 120.300 0.043 0.000 2.296 359 Y HA 0.388 5.017 4.550 0.132 0.000 0.343 359 Y C 1.537 177.446 175.900 0.015 0.000 1.292 359 Y CA -0.263 57.864 58.100 0.044 0.000 1.490 359 Y CB 0.088 38.604 38.460 0.093 0.000 1.359 359 Y HN 0.207 nan 8.280 nan 0.000 0.599 360 T N -1.942 112.723 114.554 0.185 0.000 2.902 360 T HA 0.271 4.701 4.350 0.133 0.000 0.280 360 T C -2.100 172.626 174.700 0.043 0.000 0.992 360 T CA -2.038 60.108 62.100 0.077 0.000 1.015 360 T CB 1.507 70.398 68.868 0.037 0.000 1.044 360 T HN 0.278 nan 8.240 nan 0.000 0.520 361 P HA -0.118 nan 4.420 nan 0.000 0.216 361 P C 1.409 178.682 177.300 -0.045 0.000 1.153 361 P CA 1.138 64.232 63.100 -0.010 0.000 0.858 361 P CB 0.126 31.822 31.700 -0.007 0.000 0.789 362 E N -0.198 119.971 120.200 -0.052 0.000 2.106 362 E HA -0.194 4.236 4.350 0.133 0.000 0.192 362 E C 1.785 178.296 176.600 -0.147 0.000 0.984 362 E CA 0.946 57.296 56.400 -0.084 0.000 0.806 362 E CB -0.177 29.478 29.700 -0.076 0.000 0.750 362 E HN 0.295 nan 8.360 nan 0.000 0.458 363 E N 0.149 120.250 120.200 -0.164 0.000 2.106 363 E HA -0.160 4.269 4.350 0.133 0.000 0.192 363 E C 2.279 178.570 176.600 -0.515 0.000 0.984 363 E CA 0.625 56.820 56.400 -0.340 0.000 0.806 363 E CB -0.023 29.564 29.700 -0.189 0.000 0.750 363 E HN 0.186 nan 8.360 nan 0.000 0.458 364 R N 0.585 120.934 120.500 -0.251 0.000 2.073 364 R HA -0.099 4.321 4.340 0.133 0.000 0.234 364 R C 2.444 178.614 176.300 -0.217 0.000 1.134 364 R CA 1.124 57.105 56.100 -0.199 0.000 0.952 364 R CB -0.362 29.898 30.300 -0.067 0.000 0.850 364 R HN 0.110 nan 8.270 nan 0.000 0.433 365 A N 0.520 123.241 122.820 -0.165 0.000 1.940 365 A HA -0.254 4.145 4.320 0.133 0.000 0.219 365 A C 1.883 179.386 177.584 -0.134 0.000 1.176 365 A CA 1.906 53.869 52.037 -0.125 0.000 0.631 365 A CB -0.776 18.174 19.000 -0.083 0.000 0.814 365 A HN 0.414 nan 8.150 nan 0.000 0.446 366 H N -1.868 117.006 119.070 -0.326 0.000 2.489 366 H HA -0.091 4.544 4.556 0.133 0.000 0.293 366 H C 0.838 176.025 175.328 -0.234 0.000 1.066 366 H CA 1.550 57.394 56.048 -0.340 0.000 1.305 366 H CB -0.295 29.162 29.762 -0.510 0.000 1.386 366 H HN 0.682 nan 8.280 nan 0.000 0.551 367 Y N -1.335 118.794 120.300 -0.284 0.000 2.571 367 Y HA 0.214 4.844 4.550 0.133 0.000 0.275 367 Y C 1.494 177.204 175.900 -0.317 0.000 1.179 367 Y CA -0.379 57.492 58.100 -0.381 0.000 1.242 367 Y CB 0.678 38.925 38.460 -0.355 0.000 1.126 367 Y HN 0.356 nan 8.280 nan 0.000 0.524 368 G N 1.644 110.364 108.800 -0.133 0.000 2.221 368 G HA2 -0.263 3.777 3.960 0.133 0.000 0.265 368 G HA3 -0.263 3.777 3.960 0.133 0.000 0.265 368 G C -0.404 174.390 174.900 -0.177 0.000 1.041 368 G CA -0.083 44.930 45.100 -0.145 0.000 0.807 368 G HN 0.233 nan 8.290 nan 0.000 0.502 369 I N 1.871 122.329 120.570 -0.188 0.000 2.390 369 I HA 0.343 4.592 4.170 0.133 0.000 0.283 369 I C 0.940 176.964 176.117 -0.156 0.000 1.016 369 I CA -0.890 60.277 61.300 -0.222 0.000 1.151 369 I CB 0.895 38.690 38.000 -0.342 0.000 1.293 369 I HN 0.321 nan 8.210 nan 0.000 0.458 370 S N 5.145 120.769 115.700 -0.126 0.000 2.617 370 S HA 0.335 4.885 4.470 0.133 0.000 0.269 370 S C 0.976 175.544 174.600 -0.053 0.000 1.292 370 S CA -0.621 57.538 58.200 -0.068 0.000 1.010 370 S CB 1.754 64.939 63.200 -0.025 0.000 0.944 370 S HN 0.484 nan 8.310 nan 0.000 0.536 371 E N 1.462 121.653 120.200 -0.016 0.000 2.204 371 E HA -0.051 4.379 4.350 0.133 0.000 0.195 371 E C 1.610 178.289 176.600 0.131 0.000 0.990 371 E CA 1.350 57.765 56.400 0.026 0.000 0.821 371 E CB -0.698 29.021 29.700 0.032 0.000 0.750 371 E HN 0.899 nan 8.360 nan 0.000 0.477 372 G N 0.676 109.516 108.800 0.068 0.000 3.393 372 G HA2 0.137 4.177 3.960 0.133 0.000 0.255 372 G HA3 0.137 4.177 3.960 0.133 0.000 0.255 372 G C 0.290 175.159 174.900 -0.052 0.000 1.097 372 G CA -0.453 44.668 45.100 0.035 0.000 0.780 372 G HN 0.090 nan 8.290 nan 0.000 0.540 373 L N 1.778 122.990 121.223 -0.017 0.000 2.462 373 L HA 0.466 4.886 4.340 0.133 0.000 0.272 373 L C -0.500 176.278 176.870 -0.153 0.000 1.166 373 L CA 0.088 54.865 54.840 -0.106 0.000 0.880 373 L CB 1.091 43.086 42.059 -0.107 0.000 1.142 373 L HN -0.124 nan 8.230 nan 0.000 0.473 374 V N 6.347 125.975 119.914 -0.477 0.000 2.588 374 V HA 0.581 4.781 4.120 0.133 0.000 0.304 374 V C -0.122 175.739 176.094 -0.388 0.000 1.042 374 V CA -0.733 61.255 62.300 -0.520 0.000 0.877 374 V CB 1.908 33.058 31.823 -1.122 0.000 0.996 374 V HN 0.737 nan 8.190 nan 0.000 0.425 375 R N 4.498 124.930 120.500 -0.114 0.000 2.445 375 R HA 0.798 5.218 4.340 0.133 0.000 0.308 375 R C -1.402 174.967 176.300 0.115 0.000 0.961 375 R CA -0.611 55.487 56.100 -0.003 0.000 0.862 375 R CB 1.930 32.257 30.300 0.045 0.000 1.144 375 R HN 0.557 nan 8.270 nan 0.000 0.447 376 L N 1.069 122.399 121.223 0.178 0.000 2.365 376 L HA 0.430 4.850 4.340 0.133 0.000 0.273 376 L C -0.167 176.873 176.870 0.283 0.000 1.000 376 L CA -0.749 54.266 54.840 0.292 0.000 0.819 376 L CB 2.250 44.521 42.059 0.352 0.000 1.284 376 L HN 0.521 nan 8.230 nan 0.000 0.418 377 S N 2.547 118.419 115.700 0.287 0.000 2.488 377 S HA 0.423 4.973 4.470 0.133 0.000 0.310 377 S C -0.380 174.356 174.600 0.228 0.000 1.093 377 S CA -0.573 57.740 58.200 0.188 0.000 1.129 377 S CB 0.432 63.678 63.200 0.076 0.000 0.989 377 S HN 0.307 nan 8.310 nan 0.000 0.479 378 V N 5.711 125.787 119.914 0.269 0.000 2.479 378 V HA 0.402 4.602 4.120 0.133 0.000 0.281 378 V C 1.495 177.742 176.094 0.255 0.000 1.031 378 V CA 0.212 62.659 62.300 0.245 0.000 1.038 378 V CB 0.495 32.483 31.823 0.275 0.000 0.981 378 V HN 0.893 nan 8.190 nan 0.000 0.478 379 G N 3.625 112.474 108.800 0.082 0.000 2.531 379 G HA2 0.432 4.471 3.960 0.133 0.000 0.253 379 G HA3 0.432 4.471 3.960 0.133 0.000 0.253 379 G C 0.451 175.339 174.900 -0.020 0.000 1.439 379 G CA -0.745 44.424 45.100 0.115 0.000 1.056 379 G HN 0.640 nan 8.290 nan 0.000 0.555 380 L N -0.146 120.999 121.223 -0.130 0.000 2.667 380 L HA 0.254 4.673 4.340 0.133 0.000 0.232 380 L C 0.490 177.287 176.870 -0.121 0.000 1.138 380 L CA -0.071 54.656 54.840 -0.190 0.000 0.921 380 L CB -0.199 41.717 42.059 -0.238 0.000 1.180 380 L HN 0.342 nan 8.230 nan 0.000 0.487 381 E N 0.375 120.509 120.200 -0.110 0.000 2.416 381 E HA -0.021 4.408 4.350 0.133 0.000 0.254 381 E C 0.121 176.679 176.600 -0.070 0.000 1.241 381 E CA -0.174 56.171 56.400 -0.092 0.000 0.969 381 E CB 0.372 30.006 29.700 -0.111 0.000 0.999 381 E HN -0.035 nan 8.360 nan 0.000 0.481 382 D N 0.839 121.206 120.400 -0.056 0.000 2.434 382 D HA -0.079 4.641 4.640 0.133 0.000 0.252 382 D C 0.900 177.177 176.300 -0.038 0.000 1.185 382 D CA -0.069 53.906 54.000 -0.042 0.000 0.886 382 D CB 0.630 41.408 40.800 -0.036 0.000 1.148 382 D HN 0.345 nan 8.370 nan 0.000 0.483 383 I N 4.231 124.783 120.570 -0.031 0.000 2.315 383 I HA -0.280 3.970 4.170 0.133 0.000 0.251 383 I C 1.426 177.519 176.117 -0.041 0.000 1.125 383 I CA 1.493 62.779 61.300 -0.024 0.000 1.392 383 I CB -0.063 37.928 38.000 -0.016 0.000 1.065 383 I HN 0.386 nan 8.210 nan 0.000 0.424 384 D N 0.512 120.885 120.400 -0.045 0.000 2.178 384 D HA -0.159 4.560 4.640 0.133 0.000 0.201 384 D C 1.721 177.988 176.300 -0.056 0.000 0.980 384 D CA 1.247 55.212 54.000 -0.059 0.000 0.842 384 D CB -0.257 40.516 40.800 -0.045 0.000 0.948 384 D HN 0.441 nan 8.370 nan 0.000 0.472 385 D N 0.077 120.455 120.400 -0.037 0.000 2.162 385 D HA -0.017 4.703 4.640 0.133 0.000 0.203 385 D C 2.390 178.691 176.300 0.002 0.000 0.967 385 D CA 0.219 54.204 54.000 -0.024 0.000 0.840 385 D CB -0.071 40.714 40.800 -0.025 0.000 0.972 385 D HN 0.239 nan 8.370 nan 0.000 0.482 386 L N 0.298 121.530 121.223 0.015 0.000 2.056 386 L HA -0.089 4.331 4.340 0.133 0.000 0.207 386 L C 2.543 179.475 176.870 0.103 0.000 1.078 386 L CA 0.583 55.499 54.840 0.127 0.000 0.749 386 L CB -0.332 41.799 42.059 0.119 0.000 0.901 386 L HN 0.005 nan 8.230 nan 0.000 0.433 387 L N -0.284 120.901 121.223 -0.064 0.000 2.046 387 L HA -0.200 4.219 4.340 0.133 0.000 0.208 387 L C 2.890 179.604 176.870 -0.261 0.000 1.077 387 L CA 1.222 55.886 54.840 -0.295 0.000 0.747 387 L CB -0.678 41.124 42.059 -0.428 0.000 0.896 387 L HN 0.241 nan 8.230 nan 0.000 0.432 388 A N -0.330 122.408 122.820 -0.136 0.000 1.902 388 A HA -0.283 4.116 4.320 0.133 0.000 0.217 388 A C 1.973 179.543 177.584 -0.024 0.000 1.181 388 A CA 2.131 54.121 52.037 -0.078 0.000 0.623 388 A CB -0.603 18.369 19.000 -0.046 0.000 0.818 388 A HN 0.420 nan 8.150 nan 0.000 0.443 389 D N -0.466 119.944 120.400 0.017 0.000 2.097 389 D HA -0.112 4.607 4.640 0.133 0.000 0.195 389 D C 1.888 178.193 176.300 0.009 0.000 0.989 389 D CA 1.566 55.593 54.000 0.044 0.000 0.827 389 D CB -0.146 40.746 40.800 0.154 0.000 0.966 389 D HN 0.139 nan 8.370 nan 0.000 0.456 390 V N 0.559 120.493 119.914 0.034 0.000 2.343 390 V HA -0.226 3.974 4.120 0.133 0.000 0.247 390 V C 2.585 178.792 176.094 0.189 0.000 1.051 390 V CA 1.936 64.284 62.300 0.080 0.000 1.036 390 V CB -0.684 31.201 31.823 0.104 0.000 0.654 390 V HN 0.338 nan 8.190 nan 0.000 0.451 391 Q N -0.371 119.515 119.800 0.143 0.000 2.061 391 Q HA -0.294 4.125 4.340 0.133 0.000 0.204 391 Q C 2.457 178.544 176.000 0.145 0.000 0.984 391 Q CA 2.096 58.038 55.803 0.232 0.000 0.846 391 Q CB -0.228 28.594 28.738 0.140 0.000 0.902 391 Q HN 0.627 nan 8.270 nan 0.000 0.421 392 Q N -0.424 119.417 119.800 0.069 0.000 2.084 392 Q HA -0.164 4.256 4.340 0.133 0.000 0.202 392 Q C 1.896 177.914 176.000 0.030 0.000 0.978 392 Q CA 1.546 57.371 55.803 0.038 0.000 0.844 392 Q CB -0.153 28.589 28.738 0.007 0.000 0.898 392 Q HN 0.503 nan 8.270 nan 0.000 0.426 393 A N 0.471 123.284 122.820 -0.011 0.000 1.930 393 A HA -0.149 4.251 4.320 0.133 0.000 0.217 393 A C 1.999 179.697 177.584 0.191 0.000 1.175 393 A CA 0.902 52.885 52.037 -0.090 0.000 0.627 393 A CB -0.496 18.152 19.000 -0.586 0.000 0.815 393 A HN 0.366 nan 8.150 nan 0.000 0.443 394 L N -0.134 121.279 121.223 0.317 0.000 2.046 394 L HA -0.109 4.310 4.340 0.133 0.000 0.208 394 L C 2.266 179.229 176.870 0.154 0.000 1.077 394 L CA 1.945 56.965 54.840 0.300 0.000 0.747 394 L CB -0.546 41.634 42.059 0.202 0.000 0.896 394 L HN 0.350 nan 8.230 nan 0.000 0.432 395 K N -1.316 119.152 120.400 0.113 0.000 2.155 395 K HA -0.007 4.392 4.320 0.133 0.000 0.203 395 K C 1.966 178.602 176.600 0.059 0.000 1.052 395 K CA 1.036 57.364 56.287 0.069 0.000 0.948 395 K CB -0.178 32.356 32.500 0.056 0.000 0.728 395 K HN 0.319 nan 8.250 nan 0.000 0.448 396 A N 1.212 124.070 122.820 0.064 0.000 2.067 396 A HA -0.092 4.307 4.320 0.133 0.000 0.217 396 A C 2.063 179.684 177.584 0.062 0.000 1.156 396 A CA 1.426 53.491 52.037 0.046 0.000 0.683 396 A CB -0.394 18.618 19.000 0.021 0.000 0.808 396 A HN 0.338 nan 8.150 nan 0.000 0.455 397 S N 0.219 115.982 115.700 0.106 0.000 2.447 397 S HA 0.299 4.848 4.470 0.133 0.000 0.233 397 S C 1.237 175.869 174.600 0.054 0.000 1.006 397 S CA 0.568 58.832 58.200 0.107 0.000 0.957 397 S CB -0.727 62.575 63.200 0.169 0.000 0.773 397 S HN 0.858 nan 8.310 nan 0.000 0.507 398 A N 0.000 122.846 122.820 0.044 0.000 2.254 398 A HA 0.000 4.400 4.320 0.133 0.000 0.244 398 A CA 0.000 52.051 52.037 0.024 0.000 0.836 398 A CB 0.000 19.012 19.000 0.020 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486