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 3nnr_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTRDKILLSS LELFNDKGER NITTNHIAAH LAISPGNLYY HFRNKSDIIY DATA SEQUENCE EIFQEYEKLV DYYLDIPEDR PITLEDXTFY LESVFDGLWS YRFFHRDLEY DATA SEQUENCE LLDSDPRLRQ DYREFTNRCL AAINRIFAKL ADAGIIQPQP EDLRSAXSLN DATA SEQUENCE VWLVITNWXA FLKTAHXXXX XXXXXLTELK QGIYQVLTLE VPYLTPEYRE DATA SEQUENCE RVLALREKYR P 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.575 176.600 -0.041 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 T N 1.893 116.414 114.554 -0.054 0.000 2.680 5 T HA -0.247 4.155 4.350 0.086 0.000 0.268 5 T C 1.603 176.157 174.700 -0.243 0.000 1.033 5 T CA 1.945 63.978 62.100 -0.111 0.000 1.152 5 T CB -0.210 68.624 68.868 -0.057 0.000 0.859 5 T HN 0.551 nan 8.240 nan 0.000 0.452 6 R N 0.803 121.055 120.500 -0.414 0.000 2.083 6 R HA -0.149 4.243 4.340 0.086 0.000 0.237 6 R C 1.910 178.193 176.300 -0.027 0.000 1.137 6 R CA 1.941 57.848 56.100 -0.321 0.000 0.951 6 R CB -0.300 29.855 30.300 -0.242 0.000 0.851 6 R HN 0.366 nan 8.270 nan 0.000 0.434 7 D N 0.329 120.710 120.400 -0.030 0.000 2.144 7 D HA -0.122 4.570 4.640 0.086 0.000 0.200 7 D C 1.760 178.055 176.300 -0.008 0.000 0.978 7 D CA 1.108 55.110 54.000 0.005 0.000 0.833 7 D CB -0.005 40.797 40.800 0.003 0.000 0.961 7 D HN 0.312 nan 8.370 nan 0.000 0.470 8 K N 0.441 120.828 120.400 -0.022 0.000 2.026 8 K HA -0.081 4.291 4.320 0.086 0.000 0.208 8 K C 2.337 178.920 176.600 -0.029 0.000 1.048 8 K CA 0.670 56.944 56.287 -0.021 0.000 0.929 8 K CB -0.094 32.397 32.500 -0.016 0.000 0.713 8 K HN 0.137 nan 8.250 nan 0.000 0.439 9 I N 1.257 121.818 120.570 -0.015 0.000 2.163 9 I HA -0.326 3.895 4.170 0.086 0.000 0.243 9 I C 2.224 178.270 176.117 -0.117 0.000 1.085 9 I CA 1.363 62.653 61.300 -0.017 0.000 1.347 9 I CB -0.296 37.775 38.000 0.118 0.000 1.044 9 I HN 0.121 nan 8.210 nan 0.000 0.408 10 L N -0.194 120.983 121.223 -0.077 0.000 2.056 10 L HA -0.208 4.183 4.340 0.086 0.000 0.207 10 L C 2.516 179.287 176.870 -0.165 0.000 1.078 10 L CA 1.125 55.881 54.840 -0.140 0.000 0.749 10 L CB -0.431 41.613 42.059 -0.024 0.000 0.901 10 L HN 0.308 nan 8.230 nan 0.000 0.433 11 L N -0.948 120.209 121.223 -0.110 0.000 2.017 11 L HA -0.213 4.179 4.340 0.086 0.000 0.208 11 L C 2.664 179.431 176.870 -0.172 0.000 1.073 11 L CA 1.425 56.196 54.840 -0.115 0.000 0.745 11 L CB -0.068 41.957 42.059 -0.056 0.000 0.894 11 L HN 0.241 nan 8.230 nan 0.000 0.432 12 S N -0.705 114.904 115.700 -0.151 0.000 2.383 12 S HA -0.146 4.376 4.470 0.086 0.000 0.227 12 S C 2.025 176.386 174.600 -0.398 0.000 1.026 12 S CA 1.363 59.458 58.200 -0.175 0.000 0.981 12 S CB -0.012 63.185 63.200 -0.005 0.000 0.818 12 S HN 0.444 nan 8.310 nan 0.000 0.472 13 S N 1.788 117.188 115.700 -0.500 0.000 2.356 13 S HA -0.074 4.447 4.470 0.086 0.000 0.223 13 S C 1.828 175.716 174.600 -1.187 0.000 1.032 13 S CA 1.036 58.664 58.200 -0.954 0.000 1.005 13 S CB -0.513 62.133 63.200 -0.924 0.000 0.867 13 S HN 0.372 nan 8.310 nan 0.000 0.449 14 L N 2.048 122.833 121.223 -0.730 0.000 2.043 14 L HA -0.155 4.237 4.340 0.086 0.000 0.212 14 L C 2.044 178.643 176.870 -0.451 0.000 1.075 14 L CA 1.860 56.353 54.840 -0.579 0.000 0.752 14 L CB -0.683 41.148 42.059 -0.379 0.000 0.891 14 L HN 0.280 nan 8.230 nan 0.000 0.432 15 E N -0.689 119.284 120.200 -0.378 0.000 2.072 15 E HA -0.209 4.193 4.350 0.086 0.000 0.191 15 E C 2.262 178.685 176.600 -0.294 0.000 0.985 15 E CA 1.533 57.769 56.400 -0.273 0.000 0.801 15 E CB -0.261 29.322 29.700 -0.195 0.000 0.750 15 E HN 0.515 nan 8.360 nan 0.000 0.452 16 L N 0.080 121.050 121.223 -0.422 0.000 2.056 16 L HA -0.155 4.237 4.340 0.086 0.000 0.207 16 L C 2.293 179.053 176.870 -0.184 0.000 1.078 16 L CA 0.756 55.378 54.840 -0.363 0.000 0.749 16 L CB -0.362 41.420 42.059 -0.463 0.000 0.901 16 L HN 0.103 nan 8.230 nan 0.000 0.433 17 F N 0.481 120.236 119.950 -0.326 0.000 2.095 17 F HA -0.201 4.379 4.527 0.088 0.000 0.298 17 F C 2.486 178.200 175.800 -0.144 0.000 1.104 17 F CA 0.947 58.762 58.000 -0.308 0.000 1.232 17 F CB -1.297 37.282 39.000 -0.702 0.000 0.987 17 F HN 0.146 nan 8.300 nan 0.000 0.475 18 N N 0.171 118.883 118.700 0.020 0.000 2.120 18 N HA -0.173 4.619 4.740 0.086 0.000 0.188 18 N C 1.637 177.106 175.510 -0.068 0.000 1.024 18 N CA 1.609 54.651 53.050 -0.014 0.000 0.852 18 N CB -0.591 37.813 38.487 -0.139 0.000 1.003 18 N HN 0.318 nan 8.380 nan 0.000 0.424 19 D N 0.004 120.355 120.400 -0.081 0.000 2.149 19 D HA 0.012 4.703 4.640 0.086 0.000 0.206 19 D C 1.285 177.555 176.300 -0.050 0.000 0.967 19 D CA 1.052 55.011 54.000 -0.069 0.000 0.848 19 D CB 0.290 41.042 40.800 -0.079 0.000 0.998 19 D HN -0.043 nan 8.370 nan 0.000 0.474 20 K N -0.514 119.853 120.400 -0.055 0.000 2.354 20 K HA 0.335 4.707 4.320 0.086 0.000 0.194 20 K C 0.558 177.136 176.600 -0.036 0.000 1.045 20 K CA 0.618 56.872 56.287 -0.055 0.000 1.026 20 K CB 1.039 33.481 32.500 -0.096 0.000 0.866 20 K HN 0.225 nan 8.250 nan 0.000 0.530 21 G N 2.909 111.710 108.800 0.002 0.000 3.055 21 G HA2 -0.177 3.835 3.960 0.086 0.000 0.686 21 G HA3 -0.177 3.835 3.960 0.086 0.000 0.686 21 G C 0.434 175.328 174.900 -0.010 0.000 1.087 21 G CA 0.025 45.127 45.100 0.003 0.000 0.779 21 G HN 0.153 nan 8.290 nan 0.000 0.599 22 E N 1.911 122.070 120.200 -0.068 0.000 2.153 22 E HA -0.143 4.258 4.350 0.086 0.000 0.194 22 E C 2.183 178.641 176.600 -0.236 0.000 0.988 22 E CA 1.649 57.842 56.400 -0.346 0.000 0.811 22 E CB -0.118 29.165 29.700 -0.696 0.000 0.746 22 E HN 0.649 nan 8.360 nan 0.000 0.466 23 R N 0.353 120.744 120.500 -0.182 0.000 2.134 23 R HA -0.194 4.198 4.340 0.086 0.000 0.248 23 R C 1.039 177.267 176.300 -0.120 0.000 1.143 23 R CA 2.177 58.172 56.100 -0.175 0.000 0.957 23 R CB -0.472 29.723 30.300 -0.174 0.000 0.867 23 R HN 0.426 nan 8.270 nan 0.000 0.441 24 N N -0.789 117.850 118.700 -0.103 0.000 2.336 24 N HA 0.102 4.894 4.740 0.086 0.000 0.189 24 N C -0.598 174.812 175.510 -0.167 0.000 1.113 24 N CA -0.088 52.897 53.050 -0.107 0.000 0.858 24 N CB 0.589 39.007 38.487 -0.115 0.000 0.970 24 N HN 0.020 nan 8.380 nan 0.000 0.471 25 I N 1.278 121.803 120.570 -0.075 0.000 2.378 25 I HA 0.214 4.435 4.170 0.086 0.000 0.291 25 I C 0.565 176.787 176.117 0.175 0.000 0.992 25 I CA -0.518 60.770 61.300 -0.020 0.000 1.154 25 I CB 1.042 39.138 38.000 0.160 0.000 1.315 25 I HN -0.020 nan 8.210 nan 0.000 0.448 26 T N 0.358 115.130 114.554 0.363 0.000 2.949 26 T HA 0.344 4.746 4.350 0.086 0.000 0.287 26 T C 1.330 176.171 174.700 0.235 0.000 1.034 26 T CA -0.109 62.164 62.100 0.288 0.000 1.018 26 T CB 1.567 70.584 68.868 0.249 0.000 1.135 26 T HN 0.692 nan 8.240 nan 0.000 0.532 27 T N 0.033 114.684 114.554 0.161 0.000 2.759 27 T HA -0.166 4.236 4.350 0.086 0.000 0.269 27 T C 1.652 176.413 174.700 0.102 0.000 1.042 27 T CA 1.183 63.363 62.100 0.134 0.000 1.140 27 T CB -0.700 68.256 68.868 0.147 0.000 0.864 27 T HN 0.584 nan 8.240 nan 0.000 0.455 28 N N 1.524 120.256 118.700 0.053 0.000 2.166 28 N HA -0.086 4.706 4.740 0.086 0.000 0.186 28 N C 1.760 177.251 175.510 -0.032 0.000 1.019 28 N CA 1.476 54.515 53.050 -0.019 0.000 0.856 28 N CB -0.558 37.872 38.487 -0.096 0.000 0.993 28 N HN 0.656 nan 8.380 nan 0.000 0.426 29 H N 0.548 119.639 119.070 0.036 0.000 2.353 29 H HA 0.070 4.679 4.556 0.088 0.000 0.300 29 H C 2.109 177.451 175.328 0.023 0.000 1.090 29 H CA 1.164 57.227 56.048 0.025 0.000 1.327 29 H CB -0.072 29.694 29.762 0.006 0.000 1.383 29 H HN 0.155 nan 8.280 nan 0.000 0.508 30 I N 0.288 120.937 120.570 0.131 0.000 2.202 30 I HA -0.254 3.968 4.170 0.086 0.000 0.242 30 I C 2.687 178.857 176.117 0.089 0.000 1.091 30 I CA 0.932 62.260 61.300 0.047 0.000 1.368 30 I CB -0.362 37.619 38.000 -0.031 0.000 1.058 30 I HN 0.315 nan 8.210 nan 0.000 0.410 31 A N 0.881 123.755 122.820 0.089 0.000 1.883 31 A HA -0.214 4.158 4.320 0.086 0.000 0.217 31 A C 2.557 180.187 177.584 0.076 0.000 1.186 31 A CA 2.092 54.180 52.037 0.086 0.000 0.624 31 A CB -0.971 18.079 19.000 0.083 0.000 0.822 31 A HN 0.438 nan 8.150 nan 0.000 0.444 32 A N -1.068 121.796 122.820 0.073 0.000 1.902 32 A HA -0.194 4.178 4.320 0.086 0.000 0.217 32 A C 2.028 179.663 177.584 0.086 0.000 1.181 32 A CA 2.188 54.263 52.037 0.063 0.000 0.623 32 A CB -0.930 18.100 19.000 0.050 0.000 0.818 32 A HN 0.781 nan 8.150 nan 0.000 0.443 33 H N -0.210 118.871 119.070 0.017 0.000 2.319 33 H HA 0.015 4.624 4.556 0.088 0.000 0.299 33 H C 1.576 176.900 175.328 -0.007 0.000 1.092 33 H CA 1.979 58.028 56.048 0.001 0.000 1.302 33 H CB -0.216 29.536 29.762 -0.017 0.000 1.373 33 H HN 0.348 nan 8.280 nan 0.000 0.497 34 L N -0.125 121.139 121.223 0.069 0.000 2.610 34 L HA 0.124 4.516 4.340 0.086 0.000 0.232 34 L C 1.234 178.099 176.870 -0.008 0.000 1.149 34 L CA 0.407 55.249 54.840 0.004 0.000 0.872 34 L CB -0.280 41.808 42.059 0.049 0.000 0.992 34 L HN 0.548 nan 8.230 nan 0.000 0.447 35 A N 1.072 123.892 122.820 -0.001 0.000 2.822 35 A HA -0.221 4.151 4.320 0.086 0.000 0.287 35 A C 0.343 177.938 177.584 0.019 0.000 1.479 35 A CA 1.207 53.245 52.037 0.001 0.000 0.779 35 A CB -2.550 16.438 19.000 -0.020 0.000 1.022 35 A HN 0.582 nan 8.150 nan 0.000 0.532 36 I N -2.442 118.152 120.570 0.040 0.000 2.603 36 I HA 0.802 5.024 4.170 0.086 0.000 0.300 36 I C 0.514 176.669 176.117 0.063 0.000 1.017 36 I CA -0.320 61.015 61.300 0.058 0.000 1.098 36 I CB 2.132 40.184 38.000 0.087 0.000 1.279 36 I HN 0.618 nan 8.210 nan 0.000 0.437 37 S N 3.360 119.096 115.700 0.061 0.000 2.589 37 S HA 0.325 4.847 4.470 0.086 0.000 0.265 37 S C -1.778 172.871 174.600 0.082 0.000 1.342 37 S CA -0.662 57.571 58.200 0.055 0.000 1.005 37 S CB 0.447 63.672 63.200 0.042 0.000 0.909 37 S HN 0.634 nan 8.310 nan 0.000 0.555 38 P HA -0.004 nan 4.420 nan 0.000 0.215 38 P C 1.778 179.160 177.300 0.136 0.000 1.153 38 P CA 1.726 64.881 63.100 0.091 0.000 0.853 38 P CB -0.585 31.143 31.700 0.047 0.000 0.788 39 G N -0.242 108.616 108.800 0.097 0.000 2.442 39 G HA2 -0.322 3.689 3.960 0.086 0.000 0.219 39 G HA3 -0.322 3.689 3.960 0.086 0.000 0.219 39 G C 1.727 176.740 174.900 0.188 0.000 1.141 39 G CA 0.832 46.008 45.100 0.125 0.000 0.763 39 G HN 0.260 nan 8.290 nan 0.000 0.554 40 N N 0.505 119.299 118.700 0.157 0.000 2.120 40 N HA -0.018 4.773 4.740 0.086 0.000 0.188 40 N C 2.193 177.892 175.510 0.314 0.000 1.024 40 N CA 0.909 54.074 53.050 0.192 0.000 0.852 40 N CB -0.368 38.211 38.487 0.154 0.000 1.003 40 N HN 0.365 nan 8.380 nan 0.000 0.424 41 L N -0.466 120.932 121.223 0.291 0.000 2.056 41 L HA -0.187 4.205 4.340 0.086 0.000 0.207 41 L C 2.167 179.249 176.870 0.353 0.000 1.078 41 L CA 1.260 56.302 54.840 0.338 0.000 0.749 41 L CB -0.475 41.741 42.059 0.262 0.000 0.901 41 L HN 0.196 nan 8.230 nan 0.000 0.433 42 Y N -0.832 119.581 120.300 0.188 0.000 2.256 42 Y HA -0.371 4.230 4.550 0.086 0.000 0.288 42 Y C 2.420 178.391 175.900 0.119 0.000 1.155 42 Y CA 2.001 60.191 58.100 0.151 0.000 1.203 42 Y CB -0.456 38.070 38.460 0.110 0.000 0.980 42 Y HN 0.321 nan 8.280 nan 0.000 0.530 43 Y N 0.078 120.382 120.300 0.006 0.000 2.165 43 Y HA -0.318 4.284 4.550 0.087 0.000 0.286 43 Y C 2.440 178.107 175.900 -0.389 0.000 1.155 43 Y CA 2.409 60.383 58.100 -0.210 0.000 1.164 43 Y CB -0.672 37.623 38.460 -0.276 0.000 0.978 43 Y HN 0.262 nan 8.280 nan 0.000 0.513 44 H N -2.224 116.710 119.070 -0.227 0.000 2.415 44 H HA 0.119 4.727 4.556 0.086 0.000 0.297 44 H C -0.403 174.372 175.328 -0.921 0.000 1.048 44 H CA 1.004 56.702 56.048 -0.582 0.000 1.365 44 H CB 0.033 29.586 29.762 -0.348 0.000 1.421 44 H HN 0.162 nan 8.280 nan 0.000 0.533 45 F N -1.030 118.914 119.950 -0.011 0.000 2.671 45 F HA 0.362 4.942 4.527 0.089 0.000 0.332 45 F C 1.203 176.916 175.800 -0.146 0.000 1.189 45 F CA -0.545 57.426 58.000 -0.049 0.000 0.988 45 F CB 0.988 40.015 39.000 0.046 0.000 1.258 45 F HN -0.127 nan 8.300 nan 0.000 0.471 46 R N 1.952 122.378 120.500 -0.123 0.000 2.159 46 R HA -0.016 4.376 4.340 0.086 0.000 0.237 46 R C 0.231 176.593 176.300 0.102 0.000 1.131 46 R CA 2.240 58.184 56.100 -0.259 0.000 0.982 46 R CB -1.450 28.736 30.300 -0.190 0.000 0.868 46 R HN 0.865 nan 8.270 nan 0.000 0.453 47 N N -4.699 114.097 118.700 0.161 0.000 3.227 47 N HA 0.100 4.892 4.740 0.086 0.000 0.241 47 N C -0.084 175.517 175.510 0.151 0.000 1.480 47 N CA -0.272 52.880 53.050 0.169 0.000 0.886 47 N CB 0.744 39.310 38.487 0.133 0.000 1.406 47 N HN -0.020 nan 8.380 nan 0.000 0.514 48 K N -0.142 120.334 120.400 0.126 0.000 2.103 48 K HA -0.052 4.320 4.320 0.086 0.000 0.207 48 K C 0.946 177.605 176.600 0.098 0.000 1.048 48 K CA 1.878 58.235 56.287 0.116 0.000 0.930 48 K CB -0.298 32.267 32.500 0.108 0.000 0.716 48 K HN 0.525 nan 8.250 nan 0.000 0.444 49 S N 1.275 117.028 115.700 0.088 0.000 2.399 49 S HA -0.132 4.390 4.470 0.086 0.000 0.231 49 S C 1.168 175.857 174.600 0.149 0.000 1.022 49 S CA 1.516 59.772 58.200 0.093 0.000 0.983 49 S CB -0.266 62.968 63.200 0.057 0.000 0.803 49 S HN 0.401 nan 8.310 nan 0.000 0.480 50 D N 1.300 121.798 120.400 0.164 0.000 2.183 50 D HA 0.051 4.742 4.640 0.086 0.000 0.203 50 D C 1.787 178.210 176.300 0.205 0.000 0.969 50 D CA 0.590 54.746 54.000 0.260 0.000 0.842 50 D CB -0.271 40.724 40.800 0.325 0.000 0.957 50 D HN 0.361 nan 8.370 nan 0.000 0.484 51 I N 0.597 121.136 120.570 -0.053 0.000 2.142 51 I HA -0.225 3.997 4.170 0.086 0.000 0.240 51 I C 2.347 178.469 176.117 0.008 0.000 1.078 51 I CA 0.818 61.892 61.300 -0.377 0.000 1.343 51 I CB -0.186 37.582 38.000 -0.387 0.000 1.046 51 I HN -0.058 nan 8.210 nan 0.000 0.405 52 I N -0.245 120.439 120.570 0.189 0.000 2.208 52 I HA -0.352 3.869 4.170 0.086 0.000 0.245 52 I C 2.660 179.021 176.117 0.406 0.000 1.097 52 I CA 1.602 63.108 61.300 0.344 0.000 1.363 52 I CB -0.506 37.671 38.000 0.295 0.000 1.051 52 I HN 0.228 nan 8.210 nan 0.000 0.413 53 Y N 1.639 122.068 120.300 0.215 0.000 2.145 53 Y HA -0.310 4.290 4.550 0.083 0.000 0.286 53 Y C 2.543 178.597 175.900 0.258 0.000 1.145 53 Y CA 2.115 60.359 58.100 0.240 0.000 1.148 53 Y CB -0.377 38.189 38.460 0.177 0.000 0.981 53 Y HN 0.195 nan 8.280 nan 0.000 0.507 54 E N -0.117 120.193 120.200 0.185 0.000 2.106 54 E HA -0.175 4.226 4.350 0.086 0.000 0.192 54 E C 2.184 178.813 176.600 0.049 0.000 0.984 54 E CA 1.510 57.944 56.400 0.056 0.000 0.806 54 E CB -0.336 29.480 29.700 0.195 0.000 0.750 54 E HN 0.601 nan 8.360 nan 0.000 0.458 55 I N 0.413 121.066 120.570 0.138 0.000 2.163 55 I HA -0.254 3.968 4.170 0.086 0.000 0.243 55 I C 2.229 178.460 176.117 0.189 0.000 1.085 55 I CA 1.093 62.523 61.300 0.217 0.000 1.347 55 I CB -0.370 37.822 38.000 0.320 0.000 1.044 55 I HN 0.224 nan 8.210 nan 0.000 0.408 56 F N 1.859 121.827 119.950 0.030 0.000 2.126 56 F HA -0.293 4.284 4.527 0.082 0.000 0.299 56 F C 2.578 178.205 175.800 -0.288 0.000 1.096 56 F CA 1.795 59.670 58.000 -0.209 0.000 1.255 56 F CB -0.515 38.364 39.000 -0.201 0.000 0.997 56 F HN 0.065 nan 8.300 nan 0.000 0.479 57 Q N -0.142 119.378 119.800 -0.467 0.000 2.181 57 Q HA -0.200 4.192 4.340 0.086 0.000 0.205 57 Q C 2.016 177.722 176.000 -0.491 0.000 0.980 57 Q CA 1.597 57.052 55.803 -0.580 0.000 0.862 57 Q CB -0.208 28.278 28.738 -0.420 0.000 0.905 57 Q HN 0.497 nan 8.270 nan 0.000 0.429 58 E N -0.219 119.793 120.200 -0.312 0.000 2.072 58 E HA -0.161 4.241 4.350 0.086 0.000 0.190 58 E C 1.675 178.061 176.600 -0.356 0.000 0.982 58 E CA 0.786 57.057 56.400 -0.215 0.000 0.803 58 E CB -0.332 29.369 29.700 0.002 0.000 0.755 58 E HN 0.413 nan 8.360 nan 0.000 0.453 59 Y N 2.265 122.131 120.300 -0.722 0.000 2.145 59 Y HA -0.184 4.416 4.550 0.082 0.000 0.286 59 Y C 2.344 177.738 175.900 -0.844 0.000 1.145 59 Y CA 2.026 59.513 58.100 -1.021 0.000 1.148 59 Y CB -0.216 37.491 38.460 -1.255 0.000 0.981 59 Y HN 0.060 nan 8.280 nan 0.000 0.507 60 E N 0.240 119.683 120.200 -1.262 0.000 2.070 60 E HA -0.288 4.114 4.350 0.086 0.000 0.197 60 E C 2.142 178.297 176.600 -0.742 0.000 1.004 60 E CA 1.900 57.431 56.400 -1.448 0.000 0.805 60 E CB -0.138 28.608 29.700 -1.591 0.000 0.744 60 E HN 0.497 nan 8.360 nan 0.000 0.451 61 K N 0.017 120.080 120.400 -0.562 0.000 2.097 61 K HA -0.175 4.197 4.320 0.086 0.000 0.206 61 K C 2.239 178.648 176.600 -0.318 0.000 1.049 61 K CA 1.045 57.117 56.287 -0.360 0.000 0.933 61 K CB -0.158 32.158 32.500 -0.307 0.000 0.717 61 K HN 0.122 nan 8.250 nan 0.000 0.442 62 L N 0.532 121.520 121.223 -0.390 0.000 2.005 62 L HA -0.166 4.226 4.340 0.086 0.000 0.207 62 L C 2.053 178.602 176.870 -0.535 0.000 1.072 62 L CA 1.407 55.983 54.840 -0.440 0.000 0.744 62 L CB -0.253 41.581 42.059 -0.375 0.000 0.895 62 L HN -0.090 nan 8.230 nan 0.000 0.433 63 V N -0.384 119.283 119.914 -0.411 0.000 2.343 63 V HA -0.279 3.893 4.120 0.086 0.000 0.247 63 V C 2.194 178.280 176.094 -0.014 0.000 1.051 63 V CA 1.828 64.031 62.300 -0.163 0.000 1.036 63 V CB -0.793 30.953 31.823 -0.128 0.000 0.654 63 V HN 0.439 nan 8.190 nan 0.000 0.451 64 D N -0.971 119.425 120.400 -0.006 0.000 2.149 64 D HA -0.204 4.488 4.640 0.086 0.000 0.198 64 D C 1.947 178.310 176.300 0.104 0.000 0.990 64 D CA 1.422 55.451 54.000 0.048 0.000 0.839 64 D CB -0.252 40.553 40.800 0.008 0.000 0.948 64 D HN 0.521 nan 8.370 nan 0.000 0.460 65 Y N 0.404 120.641 120.300 -0.105 0.000 2.163 65 Y HA -0.229 4.372 4.550 0.085 0.000 0.288 65 Y C 1.952 177.935 175.900 0.139 0.000 1.136 65 Y CA 1.100 59.173 58.100 -0.045 0.000 1.147 65 Y CB -0.656 37.716 38.460 -0.147 0.000 0.987 65 Y HN -0.023 nan 8.280 nan 0.000 0.509 66 Y N -0.255 120.164 120.300 0.198 0.000 2.224 66 Y HA -0.112 4.487 4.550 0.083 0.000 0.289 66 Y C 1.884 177.935 175.900 0.252 0.000 1.146 66 Y CA 0.829 59.081 58.100 0.253 0.000 1.182 66 Y CB -0.969 37.572 38.460 0.136 0.000 0.983 66 Y HN 0.034 nan 8.280 nan 0.000 0.524 67 L N 0.712 122.078 121.223 0.239 0.000 2.805 67 L HA 0.125 4.517 4.340 0.086 0.000 0.237 67 L C -0.128 176.753 176.870 0.017 0.000 1.252 67 L CA -0.073 54.788 54.840 0.035 0.000 1.064 67 L CB -0.242 41.773 42.059 -0.073 0.000 1.361 67 L HN -0.027 nan 8.230 nan 0.000 0.474 68 D N 1.778 122.246 120.400 0.113 0.000 2.456 68 D HA 0.156 4.848 4.640 0.086 0.000 0.219 68 D C 0.044 176.405 176.300 0.101 0.000 1.126 68 D CA -0.422 53.630 54.000 0.087 0.000 0.890 68 D CB 0.694 41.568 40.800 0.123 0.000 1.025 68 D HN -0.086 nan 8.370 nan 0.000 0.511 69 I N 5.079 125.669 120.570 0.034 0.000 2.471 69 I HA 0.192 4.414 4.170 0.086 0.000 0.286 69 I C -1.833 174.326 176.117 0.071 0.000 1.079 69 I CA -2.394 58.937 61.300 0.052 0.000 1.398 69 I CB 0.116 38.084 38.000 -0.053 0.000 1.403 69 I HN 0.200 nan 8.210 nan 0.000 0.530 70 P HA 0.176 nan 4.420 nan 0.000 0.271 70 P C 0.311 177.641 177.300 0.050 0.000 1.220 70 P CA -0.116 63.023 63.100 0.065 0.000 0.768 70 P CB 0.983 32.720 31.700 0.061 0.000 0.848 71 E N 1.489 121.708 120.200 0.032 0.000 2.431 71 E HA -0.053 4.348 4.350 0.086 0.000 0.200 71 E C 0.671 177.284 176.600 0.021 0.000 0.995 71 E CA 0.533 56.947 56.400 0.023 0.000 0.915 71 E CB 0.014 29.723 29.700 0.015 0.000 0.930 71 E HN 0.584 nan 8.360 nan 0.000 0.496 72 D N 1.175 121.588 120.400 0.021 0.000 2.328 72 D HA -0.059 4.633 4.640 0.086 0.000 0.226 72 D C 0.719 177.029 176.300 0.018 0.000 1.066 72 D CA 0.025 54.035 54.000 0.017 0.000 0.861 72 D CB -0.004 40.804 40.800 0.015 0.000 0.912 72 D HN 0.113 nan 8.370 nan 0.000 0.521 73 R N -1.041 119.473 120.500 0.023 0.000 2.716 73 R HA 0.556 4.948 4.340 0.086 0.000 0.271 73 R C -3.254 173.064 176.300 0.029 0.000 1.028 73 R CA -1.405 54.709 56.100 0.023 0.000 0.883 73 R CB 0.604 30.915 30.300 0.019 0.000 1.250 73 R HN -0.246 nan 8.270 nan 0.000 0.465 74 P HA 0.210 nan 4.420 nan 0.000 0.277 74 P C -0.325 176.998 177.300 0.039 0.000 1.240 74 P CA -0.550 62.569 63.100 0.032 0.000 0.798 74 P CB 0.871 32.589 31.700 0.031 0.000 0.979 75 I N 1.876 122.473 120.570 0.045 0.000 2.556 75 I HA 0.098 4.320 4.170 0.086 0.000 0.284 75 I C 0.654 176.790 176.117 0.031 0.000 1.114 75 I CA 0.218 61.557 61.300 0.066 0.000 1.418 75 I CB 0.676 38.736 38.000 0.101 0.000 1.394 75 I HN 0.477 nan 8.210 nan 0.000 0.552 76 T N 4.201 118.772 114.554 0.028 0.000 2.923 76 T HA 0.365 4.767 4.350 0.086 0.000 0.281 76 T C 1.192 175.903 174.700 0.018 0.000 0.995 76 T CA -0.845 61.268 62.100 0.021 0.000 0.985 76 T CB 1.356 70.239 68.868 0.025 0.000 1.114 76 T HN 0.591 nan 8.240 nan 0.000 0.548 77 L N 0.061 121.307 121.223 0.037 0.000 2.131 77 L HA -0.046 4.346 4.340 0.086 0.000 0.210 77 L C 2.701 179.598 176.870 0.044 0.000 1.092 77 L CA 1.312 56.183 54.840 0.053 0.000 0.759 77 L CB -0.616 41.502 42.059 0.099 0.000 0.903 77 L HN 0.701 nan 8.230 nan 0.000 0.435 78 E N -0.141 120.075 120.200 0.027 0.000 2.072 78 E HA -0.092 4.310 4.350 0.086 0.000 0.191 78 E C 0.643 177.224 176.600 -0.030 0.000 0.985 78 E CA 0.558 56.965 56.400 0.011 0.000 0.801 78 E CB -0.183 29.515 29.700 -0.003 0.000 0.750 78 E HN 0.373 nan 8.360 nan 0.000 0.452 82 F N 2.633 122.491 119.950 -0.154 0.000 2.075 82 F HA 0.073 4.655 4.527 0.092 0.000 0.297 82 F C 2.000 177.706 175.800 -0.157 0.000 1.113 82 F CA 1.170 59.047 58.000 -0.205 0.000 1.218 82 F CB -0.628 38.184 39.000 -0.312 0.000 0.984 82 F HN 0.160 nan 8.300 nan 0.000 0.472 83 Y N 0.885 120.832 120.300 -0.588 0.000 2.151 83 Y HA -0.241 4.360 4.550 0.085 0.000 0.284 83 Y C 2.518 178.162 175.900 -0.426 0.000 1.166 83 Y CA 1.699 59.435 58.100 -0.605 0.000 1.163 83 Y CB -1.350 36.967 38.460 -0.239 0.000 0.974 83 Y HN 0.148 nan 8.280 nan 0.000 0.511 84 L N -0.428 120.736 121.223 -0.099 0.000 2.005 84 L HA -0.179 4.212 4.340 0.086 0.000 0.207 84 L C 2.406 179.293 176.870 0.028 0.000 1.072 84 L CA 1.468 56.291 54.840 -0.029 0.000 0.744 84 L CB -0.594 41.453 42.059 -0.020 0.000 0.895 84 L HN 0.204 nan 8.230 nan 0.000 0.433 85 E N 0.040 120.211 120.200 -0.049 0.000 2.085 85 E HA -0.231 4.171 4.350 0.086 0.000 0.194 85 E C 2.302 178.887 176.600 -0.026 0.000 0.994 85 E CA 1.761 58.167 56.400 0.009 0.000 0.801 85 E CB -0.090 29.619 29.700 0.016 0.000 0.743 85 E HN 0.544 nan 8.360 nan 0.000 0.453 86 S N 0.415 115.946 115.700 -0.282 0.000 2.368 86 S HA -0.106 4.416 4.470 0.086 0.000 0.224 86 S C 2.231 176.755 174.600 -0.125 0.000 1.029 86 S CA 1.000 58.947 58.200 -0.422 0.000 0.988 86 S CB -0.488 62.007 63.200 -1.174 0.000 0.838 86 S HN 0.046 nan 8.310 nan 0.000 0.462 87 V N 0.879 120.730 119.914 -0.105 0.000 2.358 87 V HA -0.071 4.101 4.120 0.086 0.000 0.246 87 V C 2.272 178.375 176.094 0.015 0.000 1.047 87 V CA 1.792 64.079 62.300 -0.021 0.000 1.035 87 V CB -1.053 30.674 31.823 -0.160 0.000 0.658 87 V HN 0.417 nan 8.190 nan 0.000 0.452 88 F N 0.833 120.803 119.950 0.035 0.000 2.134 88 F HA -0.197 4.379 4.527 0.081 0.000 0.299 88 F C 2.270 178.190 175.800 0.200 0.000 1.097 88 F CA 2.131 60.189 58.000 0.097 0.000 1.264 88 F CB -0.560 38.463 39.000 0.038 0.000 1.001 88 F HN 0.254 nan 8.300 nan 0.000 0.479 89 D N -0.452 120.157 120.400 0.347 0.000 2.123 89 D HA -0.136 4.556 4.640 0.086 0.000 0.196 89 D C 2.487 179.061 176.300 0.456 0.000 0.992 89 D CA 1.535 55.749 54.000 0.358 0.000 0.833 89 D CB -0.548 40.407 40.800 0.258 0.000 0.954 89 D HN 0.219 nan 8.370 nan 0.000 0.455 90 G N 0.363 109.435 108.800 0.453 0.000 2.433 90 G HA2 -0.225 3.787 3.960 0.086 0.000 0.216 90 G HA3 -0.225 3.787 3.960 0.086 0.000 0.216 90 G C 1.707 176.951 174.900 0.573 0.000 1.186 90 G CA 0.714 46.176 45.100 0.604 0.000 0.779 90 G HN 0.346 nan 8.290 nan 0.000 0.543 91 L N -0.715 120.758 121.223 0.417 0.000 2.127 91 L HA -0.097 4.295 4.340 0.086 0.000 0.211 91 L C 2.643 179.703 176.870 0.318 0.000 1.089 91 L CA 1.117 56.116 54.840 0.265 0.000 0.757 91 L CB -0.347 41.763 42.059 0.084 0.000 0.899 91 L HN 0.512 nan 8.230 nan 0.000 0.434 92 W N 0.569 122.016 121.300 0.245 0.000 2.407 92 W HA -0.157 4.550 4.660 0.078 0.000 0.305 92 W C 2.366 179.002 176.519 0.194 0.000 1.196 92 W CA 1.532 59.002 57.345 0.209 0.000 1.311 92 W CB -0.116 29.463 29.460 0.198 0.000 1.135 92 W HN 0.067 nan 8.180 nan 0.000 0.514 93 S N -0.198 115.682 115.700 0.300 0.000 2.419 93 S HA -0.189 4.333 4.470 0.086 0.000 0.233 93 S C 0.435 174.930 174.600 -0.175 0.000 1.016 93 S CA 1.100 59.357 58.200 0.095 0.000 0.974 93 S CB -0.462 62.911 63.200 0.289 0.000 0.786 93 S HN 0.295 nan 8.310 nan 0.000 0.492 94 Y N 1.119 121.423 120.300 0.007 0.000 2.734 94 Y HA 0.283 4.881 4.550 0.081 0.000 0.278 94 Y C 1.611 177.486 175.900 -0.041 0.000 1.108 94 Y CA -0.955 57.134 58.100 -0.019 0.000 1.211 94 Y CB -0.178 38.056 38.460 -0.376 0.000 1.182 94 Y HN 0.152 nan 8.280 nan 0.000 0.547 95 R N 0.215 120.731 120.500 0.027 0.000 2.170 95 R HA -0.256 4.136 4.340 0.086 0.000 0.242 95 R C 1.623 177.938 176.300 0.025 0.000 1.145 95 R CA 2.176 58.273 56.100 -0.005 0.000 0.984 95 R CB -1.285 28.882 30.300 -0.223 0.000 0.869 95 R HN 0.467 nan 8.270 nan 0.000 0.455 96 F N 0.357 120.306 119.950 -0.001 0.000 2.202 96 F HA -0.077 4.511 4.527 0.102 0.000 0.301 96 F C 1.877 177.697 175.800 0.033 0.000 1.082 96 F CA 0.530 58.540 58.000 0.016 0.000 1.313 96 F CB -0.697 38.343 39.000 0.067 0.000 1.024 96 F HN -0.046 nan 8.300 nan 0.000 0.495 97 F N 1.610 120.718 119.950 -1.403 0.000 2.060 97 F HA -0.094 4.486 4.527 0.087 0.000 0.295 97 F C 2.509 177.897 175.800 -0.686 0.000 1.120 97 F CA 2.169 59.401 58.000 -1.281 0.000 1.205 97 F CB -0.945 37.339 39.000 -1.194 0.000 0.986 97 F HN 0.013 nan 8.300 nan 0.000 0.470 98 H N -0.965 117.955 119.070 -0.250 0.000 2.491 98 H HA -0.034 4.564 4.556 0.070 0.000 0.290 98 H C 2.207 177.426 175.328 -0.182 0.000 1.050 98 H CA 1.333 57.263 56.048 -0.197 0.000 1.309 98 H CB -0.280 29.460 29.762 -0.038 0.000 1.392 98 H HN 0.218 nan 8.280 nan 0.000 0.554 99 R N 0.408 120.864 120.500 -0.074 0.000 2.073 99 R HA -0.081 4.311 4.340 0.086 0.000 0.229 99 R C 0.330 176.589 176.300 -0.068 0.000 1.120 99 R CA 1.504 57.578 56.100 -0.044 0.000 0.967 99 R CB 0.346 30.633 30.300 -0.022 0.000 0.862 99 R HN 0.206 nan 8.270 nan 0.000 0.436 100 D N 0.362 120.673 120.400 -0.148 0.000 2.559 100 D HA 0.004 4.695 4.640 0.086 0.000 0.234 100 D C 1.046 177.224 176.300 -0.204 0.000 1.226 100 D CA -0.121 53.826 54.000 -0.088 0.000 0.830 100 D CB 0.766 41.512 40.800 -0.090 0.000 1.028 100 D HN 0.115 nan 8.370 nan 0.000 0.492 101 L N 1.366 122.381 121.223 -0.346 0.000 1.990 101 L HA -0.192 4.200 4.340 0.086 0.000 0.213 101 L C 2.064 178.703 176.870 -0.386 0.000 1.072 101 L CA 2.036 56.538 54.840 -0.564 0.000 0.755 101 L CB -0.316 41.455 42.059 -0.479 0.000 0.889 101 L HN 0.054 nan 8.230 nan 0.000 0.432 102 E N -2.086 117.961 120.200 -0.256 0.000 2.150 102 E HA -0.248 4.153 4.350 0.086 0.000 0.193 102 E C 2.122 178.528 176.600 -0.323 0.000 0.985 102 E CA 1.261 57.491 56.400 -0.284 0.000 0.814 102 E CB -0.244 29.275 29.700 -0.301 0.000 0.752 102 E HN 0.662 nan 8.360 nan 0.000 0.466 103 Y N 0.317 120.520 120.300 -0.162 0.000 2.263 103 Y HA -0.100 4.499 4.550 0.082 0.000 0.292 103 Y C 2.093 177.899 175.900 -0.156 0.000 1.130 103 Y CA 0.804 58.823 58.100 -0.135 0.000 1.179 103 Y CB -0.079 38.308 38.460 -0.122 0.000 0.998 103 Y HN 0.052 nan 8.280 nan 0.000 0.532 104 L N -0.697 120.478 121.223 -0.080 0.000 2.056 104 L HA -0.220 4.172 4.340 0.086 0.000 0.207 104 L C 2.196 178.980 176.870 -0.143 0.000 1.078 104 L CA 1.097 55.849 54.840 -0.146 0.000 0.749 104 L CB -0.696 41.185 42.059 -0.298 0.000 0.901 104 L HN 0.265 nan 8.230 nan 0.000 0.433 105 L N -0.286 120.819 121.223 -0.196 0.000 2.046 105 L HA -0.258 4.134 4.340 0.086 0.000 0.208 105 L C 2.213 179.033 176.870 -0.084 0.000 1.077 105 L CA 1.810 56.571 54.840 -0.132 0.000 0.747 105 L CB -0.727 41.256 42.059 -0.127 0.000 0.896 105 L HN 0.335 nan 8.230 nan 0.000 0.432 106 D N -0.319 120.027 120.400 -0.090 0.000 2.178 106 D HA -0.152 4.540 4.640 0.086 0.000 0.201 106 D C 2.165 178.446 176.300 -0.032 0.000 0.980 106 D CA 1.113 55.076 54.000 -0.063 0.000 0.842 106 D CB 0.239 40.990 40.800 -0.081 0.000 0.948 106 D HN 0.075 nan 8.370 nan 0.000 0.472 107 S N -0.801 114.885 115.700 -0.022 0.000 2.423 107 S HA -0.061 4.461 4.470 0.086 0.000 0.231 107 S C 0.291 174.877 174.600 -0.023 0.000 1.014 107 S CA 0.673 58.867 58.200 -0.010 0.000 0.965 107 S CB 0.093 63.293 63.200 -0.000 0.000 0.785 107 S HN 0.326 nan 8.310 nan 0.000 0.495 108 D N -0.661 119.716 120.400 -0.039 0.000 2.476 108 D HA 0.327 5.018 4.640 0.086 0.000 0.251 108 D C -2.421 173.839 176.300 -0.066 0.000 1.291 108 D CA -2.111 51.854 54.000 -0.059 0.000 0.939 108 D CB 1.755 42.520 40.800 -0.059 0.000 1.221 108 D HN -0.185 nan 8.370 nan 0.000 0.567 109 P HA -0.031 nan 4.420 nan 0.000 0.220 109 P C 1.152 178.418 177.300 -0.058 0.000 1.148 109 P CA 0.921 63.991 63.100 -0.051 0.000 0.803 109 P CB 0.444 32.117 31.700 -0.044 0.000 0.782 110 R N -1.185 119.238 120.500 -0.129 0.000 2.075 110 R HA -0.066 4.326 4.340 0.086 0.000 0.232 110 R C 2.124 178.405 176.300 -0.032 0.000 1.126 110 R CA 0.896 56.896 56.100 -0.167 0.000 0.963 110 R CB -1.272 28.710 30.300 -0.530 0.000 0.858 110 R HN 0.147 nan 8.270 nan 0.000 0.435 111 L N 1.343 122.535 121.223 -0.051 0.000 2.056 111 L HA -0.117 4.275 4.340 0.086 0.000 0.207 111 L C 2.430 179.308 176.870 0.013 0.000 1.078 111 L CA 1.683 56.552 54.840 0.048 0.000 0.749 111 L CB -0.465 41.613 42.059 0.033 0.000 0.901 111 L HN 0.036 nan 8.230 nan 0.000 0.433 112 R N -0.997 119.511 120.500 0.012 0.000 2.083 112 R HA -0.252 4.140 4.340 0.086 0.000 0.237 112 R C 2.332 178.687 176.300 0.091 0.000 1.137 112 R CA 1.932 58.060 56.100 0.047 0.000 0.951 112 R CB -0.262 30.043 30.300 0.009 0.000 0.851 112 R HN 0.478 nan 8.270 nan 0.000 0.434 113 Q N 1.023 120.865 119.800 0.070 0.000 2.002 113 Q HA -0.182 4.210 4.340 0.086 0.000 0.204 113 Q C 1.427 177.509 176.000 0.135 0.000 0.988 113 Q CA 2.492 58.345 55.803 0.082 0.000 0.843 113 Q CB -0.370 28.405 28.738 0.062 0.000 0.908 113 Q HN 0.335 nan 8.270 nan 0.000 0.420 114 D N -0.823 119.690 120.400 0.189 0.000 2.123 114 D HA -0.183 4.509 4.640 0.086 0.000 0.196 114 D C 1.640 178.145 176.300 0.342 0.000 0.992 114 D CA 1.375 55.544 54.000 0.282 0.000 0.833 114 D CB -0.566 40.491 40.800 0.430 0.000 0.954 114 D HN 0.360 nan 8.370 nan 0.000 0.455 115 Y N 1.503 121.874 120.300 0.119 0.000 2.181 115 Y HA -0.173 4.420 4.550 0.071 0.000 0.288 115 Y C 2.414 178.472 175.900 0.264 0.000 1.146 115 Y CA 1.579 59.822 58.100 0.238 0.000 1.164 115 Y CB -0.116 38.404 38.460 0.100 0.000 0.982 115 Y HN -0.173 nan 8.280 nan 0.000 0.515 116 R N 0.499 121.068 120.500 0.114 0.000 2.083 116 R HA -0.213 4.178 4.340 0.086 0.000 0.237 116 R C 2.037 178.312 176.300 -0.041 0.000 1.137 116 R CA 2.271 58.363 56.100 -0.013 0.000 0.951 116 R CB -0.335 29.979 30.300 0.022 0.000 0.851 116 R HN 0.482 nan 8.270 nan 0.000 0.434 117 E N -0.530 119.702 120.200 0.054 0.000 2.106 117 E HA -0.192 4.210 4.350 0.086 0.000 0.192 117 E C 1.762 178.415 176.600 0.088 0.000 0.984 117 E CA 1.108 57.543 56.400 0.059 0.000 0.806 117 E CB -0.222 29.536 29.700 0.096 0.000 0.750 117 E HN 0.300 nan 8.360 nan 0.000 0.458 118 F N 1.904 121.843 119.950 -0.019 0.000 2.134 118 F HA -0.179 4.398 4.527 0.083 0.000 0.299 118 F C 2.240 177.975 175.800 -0.109 0.000 1.097 118 F CA 1.551 59.538 58.000 -0.021 0.000 1.264 118 F CB -0.640 38.447 39.000 0.145 0.000 1.001 118 F HN -0.142 nan 8.300 nan 0.000 0.479 119 T N 0.994 115.323 114.554 -0.376 0.000 2.720 119 T HA -0.206 4.196 4.350 0.086 0.000 0.268 119 T C 1.662 176.128 174.700 -0.391 0.000 1.037 119 T CA 1.720 63.527 62.100 -0.489 0.000 1.144 119 T CB -0.395 68.129 68.868 -0.574 0.000 0.864 119 T HN 0.236 nan 8.240 nan 0.000 0.444 120 N N 0.859 119.398 118.700 -0.268 0.000 2.166 120 N HA -0.004 4.788 4.740 0.086 0.000 0.186 120 N C 1.990 177.395 175.510 -0.174 0.000 1.019 120 N CA 0.878 53.806 53.050 -0.205 0.000 0.856 120 N CB -0.248 38.158 38.487 -0.135 0.000 0.993 120 N HN 0.376 nan 8.380 nan 0.000 0.426 121 R N -0.004 120.406 120.500 -0.151 0.000 2.073 121 R HA 0.001 4.393 4.340 0.086 0.000 0.234 121 R C 2.253 178.441 176.300 -0.187 0.000 1.134 121 R CA 1.284 57.310 56.100 -0.123 0.000 0.952 121 R CB -0.514 29.762 30.300 -0.041 0.000 0.850 121 R HN 0.268 nan 8.270 nan 0.000 0.433 122 C N 0.705 119.828 119.300 -0.295 0.000 2.432 122 C HA -0.081 4.431 4.460 0.086 0.000 0.277 122 C C 2.620 177.494 174.990 -0.193 0.000 1.249 122 C CA 0.581 59.433 59.018 -0.278 0.000 1.725 122 C CB -0.941 26.588 27.740 -0.351 0.000 2.028 122 C HN 0.447 nan 8.230 nan 0.000 0.477 123 L N 1.139 122.240 121.223 -0.203 0.000 2.042 123 L HA -0.181 4.211 4.340 0.086 0.000 0.210 123 L C 2.848 179.618 176.870 -0.167 0.000 1.076 123 L CA 1.697 56.426 54.840 -0.185 0.000 0.749 123 L CB -0.745 41.171 42.059 -0.238 0.000 0.893 123 L HN 0.354 nan 8.230 nan 0.000 0.432 124 A N -0.330 122.396 122.820 -0.158 0.000 2.015 124 A HA -0.064 4.308 4.320 0.086 0.000 0.219 124 A C 2.447 179.942 177.584 -0.149 0.000 1.163 124 A CA 1.508 53.466 52.037 -0.131 0.000 0.646 124 A CB -0.478 18.458 19.000 -0.106 0.000 0.806 124 A HN 0.414 nan 8.150 nan 0.000 0.448 125 A N -0.185 122.526 122.820 -0.182 0.000 1.930 125 A HA 0.107 4.479 4.320 0.086 0.000 0.215 125 A C 2.020 179.422 177.584 -0.303 0.000 1.176 125 A CA 1.092 52.992 52.037 -0.228 0.000 0.632 125 A CB -0.434 18.423 19.000 -0.239 0.000 0.819 125 A HN 0.456 nan 8.150 nan 0.000 0.445 126 I N 0.051 120.434 120.570 -0.310 0.000 2.202 126 I HA -0.248 3.974 4.170 0.086 0.000 0.242 126 I C 2.285 178.103 176.117 -0.500 0.000 1.091 126 I CA 0.997 62.019 61.300 -0.463 0.000 1.368 126 I CB -0.447 37.320 38.000 -0.388 0.000 1.058 126 I HN 0.319 nan 8.210 nan 0.000 0.410 127 N N 0.831 119.382 118.700 -0.249 0.000 2.061 127 N HA -0.241 4.551 4.740 0.086 0.000 0.193 127 N C 2.031 177.491 175.510 -0.083 0.000 1.030 127 N CA 1.457 54.450 53.050 -0.094 0.000 0.856 127 N CB -0.298 38.156 38.487 -0.055 0.000 1.023 127 N HN 0.171 nan 8.380 nan 0.000 0.424 128 R N 1.344 121.766 120.500 -0.130 0.000 2.096 128 R HA 0.092 4.484 4.340 0.086 0.000 0.235 128 R C 2.188 178.425 176.300 -0.105 0.000 1.127 128 R CA 0.820 56.859 56.100 -0.101 0.000 0.968 128 R CB -0.702 29.532 30.300 -0.109 0.000 0.861 128 R HN 0.279 nan 8.270 nan 0.000 0.440 129 I N -0.297 120.149 120.570 -0.206 0.000 2.179 129 I HA -0.262 3.960 4.170 0.086 0.000 0.242 129 I C 1.604 177.712 176.117 -0.014 0.000 1.088 129 I CA 1.128 62.324 61.300 -0.175 0.000 1.357 129 I CB -0.295 37.511 38.000 -0.324 0.000 1.051 129 I HN 0.058 nan 8.210 nan 0.000 0.409 130 F N 0.996 120.907 119.950 -0.066 0.000 2.134 130 F HA -0.199 4.378 4.527 0.083 0.000 0.299 130 F C 2.621 178.382 175.800 -0.066 0.000 1.097 130 F CA 0.988 58.949 58.000 -0.067 0.000 1.264 130 F CB -1.480 37.470 39.000 -0.084 0.000 1.001 130 F HN 0.025 nan 8.300 nan 0.000 0.479 131 A N 0.196 123.096 122.820 0.133 0.000 1.908 131 A HA -0.224 4.148 4.320 0.086 0.000 0.218 131 A C 2.324 179.928 177.584 0.034 0.000 1.181 131 A CA 1.815 53.883 52.037 0.052 0.000 0.627 131 A CB -0.623 18.388 19.000 0.019 0.000 0.818 131 A HN 0.330 nan 8.150 nan 0.000 0.445 132 K N -0.513 119.906 120.400 0.032 0.000 2.103 132 K HA 0.023 4.395 4.320 0.086 0.000 0.204 132 K C 1.855 178.468 176.600 0.023 0.000 1.052 132 K CA 1.119 57.421 56.287 0.026 0.000 0.945 132 K CB -0.374 32.145 32.500 0.031 0.000 0.722 132 K HN 0.484 nan 8.250 nan 0.000 0.443 133 L N 0.757 122.005 121.223 0.042 0.000 2.131 133 L HA -0.178 4.213 4.340 0.086 0.000 0.210 133 L C 2.602 179.456 176.870 -0.026 0.000 1.092 133 L CA 1.024 55.869 54.840 0.007 0.000 0.759 133 L CB -0.597 41.503 42.059 0.069 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N 0.016 122.834 122.820 -0.003 0.000 1.855 134 A HA -0.218 4.154 4.320 0.086 0.000 0.215 134 A C 1.977 179.555 177.584 -0.009 0.000 1.191 134 A CA 1.862 53.889 52.037 -0.017 0.000 0.613 134 A CB -0.544 18.445 19.000 -0.019 0.000 0.829 134 A HN 0.352 nan 8.150 nan 0.000 0.442 135 D N 0.236 120.636 120.400 -0.001 0.000 2.149 135 D HA -0.093 4.599 4.640 0.086 0.000 0.198 135 D C 1.993 178.298 176.300 0.007 0.000 0.990 135 D CA 1.561 55.565 54.000 0.005 0.000 0.839 135 D CB -0.345 40.460 40.800 0.009 0.000 0.948 135 D HN 0.452 nan 8.370 nan 0.000 0.460 136 A N -0.102 122.712 122.820 -0.010 0.000 2.206 136 A HA 0.319 4.691 4.320 0.086 0.000 0.211 136 A C 1.796 179.371 177.584 -0.015 0.000 1.158 136 A CA 1.242 53.268 52.037 -0.018 0.000 0.761 136 A CB -0.221 18.742 19.000 -0.061 0.000 0.801 136 A HN 0.280 nan 8.150 nan 0.000 0.473 137 G N -0.976 107.815 108.800 -0.016 0.000 2.137 137 G HA2 -0.261 3.750 3.960 0.086 0.000 0.237 137 G HA3 -0.261 3.750 3.960 0.086 0.000 0.237 137 G C 0.691 175.582 174.900 -0.015 0.000 1.002 137 G CA 0.518 45.644 45.100 0.043 0.000 0.702 137 G HN 0.448 nan 8.290 nan 0.000 0.515 138 I N 0.079 120.497 120.570 -0.252 0.000 2.429 138 I HA 0.240 4.462 4.170 0.086 0.000 0.247 138 I C 1.761 177.819 176.117 -0.098 0.000 1.099 138 I CA 1.207 62.246 61.300 -0.436 0.000 1.422 138 I CB -0.099 37.561 38.000 -0.566 0.000 1.112 138 I HN 0.507 nan 8.210 nan 0.000 0.430 139 I N -1.809 118.726 120.570 -0.057 0.000 3.023 139 I HA 0.403 4.624 4.170 0.086 0.000 0.312 139 I C -0.585 175.528 176.117 -0.007 0.000 1.056 139 I CA -0.888 60.406 61.300 -0.009 0.000 1.033 139 I CB 1.326 39.300 38.000 -0.044 0.000 1.233 139 I HN -0.036 nan 8.210 nan 0.000 0.462 140 Q N 3.071 122.878 119.800 0.013 0.000 2.314 140 Q HA 0.354 4.745 4.340 0.086 0.000 0.258 140 Q C -2.298 173.662 176.000 -0.066 0.000 0.954 140 Q CA -1.700 54.105 55.803 0.004 0.000 0.890 140 Q CB 0.613 29.386 28.738 0.058 0.000 1.210 140 Q HN 0.442 nan 8.270 nan 0.000 0.410 141 P HA -0.018 nan 4.420 nan 0.000 0.271 141 P C -0.963 176.270 177.300 -0.110 0.000 1.216 141 P CA 0.003 63.058 63.100 -0.076 0.000 0.771 141 P CB 0.922 32.598 31.700 -0.039 0.000 0.864 142 Q N 2.343 122.050 119.800 -0.155 0.000 2.387 142 Q HA 0.510 4.901 4.340 0.086 0.000 0.273 142 Q C -2.174 173.755 176.000 -0.118 0.000 1.089 142 Q CA -1.990 53.704 55.803 -0.181 0.000 0.824 142 Q CB 0.504 29.034 28.738 -0.346 0.000 1.367 142 Q HN 0.370 nan 8.270 nan 0.000 0.443 143 P HA -0.025 nan 4.420 nan 0.000 0.269 143 P C 0.648 177.911 177.300 -0.061 0.000 1.211 143 P CA 0.062 63.125 63.100 -0.063 0.000 0.781 143 P CB 0.787 32.457 31.700 -0.050 0.000 0.877 144 E N 0.611 120.785 120.200 -0.043 0.000 2.118 144 E HA -0.253 4.149 4.350 0.086 0.000 0.195 144 E C 0.862 177.440 176.600 -0.036 0.000 0.992 144 E CA 1.425 57.803 56.400 -0.035 0.000 0.804 144 E CB 0.043 29.727 29.700 -0.028 0.000 0.741 144 E HN 0.399 nan 8.360 nan 0.000 0.458 145 D N 0.388 120.767 120.400 -0.036 0.000 2.103 145 D HA -0.141 4.551 4.640 0.086 0.000 0.199 145 D C 1.985 178.262 176.300 -0.037 0.000 0.978 145 D CA 0.505 54.486 54.000 -0.032 0.000 0.829 145 D CB -0.296 40.488 40.800 -0.027 0.000 0.981 145 D HN 0.187 nan 8.370 nan 0.000 0.464 146 L N 1.158 122.349 121.223 -0.053 0.000 2.191 146 L HA -0.056 4.335 4.340 0.086 0.000 0.212 146 L C 2.124 178.931 176.870 -0.105 0.000 1.103 146 L CA 1.444 56.240 54.840 -0.073 0.000 0.769 146 L CB -0.412 41.591 42.059 -0.092 0.000 0.908 146 L HN -0.141 nan 8.230 nan 0.000 0.438 147 R N -1.440 119.000 120.500 -0.099 0.000 2.093 147 R HA -0.057 4.334 4.340 0.086 0.000 0.224 147 R C 2.190 178.510 176.300 0.033 0.000 1.101 147 R CA 1.196 57.256 56.100 -0.067 0.000 0.979 147 R CB -0.029 30.244 30.300 -0.045 0.000 0.877 147 R HN 0.397 nan 8.270 nan 0.000 0.441 148 S N 0.955 116.659 115.700 0.006 0.000 2.368 148 S HA -0.030 4.491 4.470 0.086 0.000 0.225 148 S C 1.116 175.724 174.600 0.012 0.000 1.030 148 S CA 0.837 59.040 58.200 0.004 0.000 0.999 148 S CB -0.235 62.952 63.200 -0.022 0.000 0.844 148 S HN 0.527 nan 8.310 nan 0.000 0.459 152 L N 3.855 125.127 121.223 0.081 0.000 2.042 152 L HA 0.065 4.457 4.340 0.086 0.000 0.210 152 L C 1.617 178.587 176.870 0.166 0.000 1.076 152 L CA 1.994 56.879 54.840 0.075 0.000 0.749 152 L CB -0.899 41.163 42.059 0.006 0.000 0.893 152 L HN 0.248 nan 8.230 nan 0.000 0.432 153 N N -0.686 118.098 118.700 0.140 0.000 2.104 153 N HA -0.158 4.634 4.740 0.086 0.000 0.190 153 N C 1.934 177.532 175.510 0.146 0.000 1.024 153 N CA 1.614 54.745 53.050 0.136 0.000 0.853 153 N CB -0.536 38.014 38.487 0.104 0.000 1.008 153 N HN 0.261 nan 8.380 nan 0.000 0.424 154 V N 0.038 120.048 119.914 0.161 0.000 2.287 154 V HA -0.239 3.933 4.120 0.086 0.000 0.248 154 V C 2.026 178.176 176.094 0.093 0.000 1.053 154 V CA 1.652 64.020 62.300 0.114 0.000 1.027 154 V CB -0.630 31.248 31.823 0.092 0.000 0.646 154 V HN 0.423 nan 8.190 nan 0.000 0.447 155 W N 0.237 121.508 121.300 -0.048 0.000 2.335 155 W HA -0.191 4.526 4.660 0.095 0.000 0.311 155 W C 2.263 178.773 176.519 -0.016 0.000 1.213 155 W CA 1.785 59.093 57.345 -0.061 0.000 1.274 155 W CB -0.233 29.184 29.460 -0.071 0.000 1.148 155 W HN 0.141 nan 8.180 nan 0.000 0.498 156 L N -0.467 120.989 121.223 0.388 0.000 2.042 156 L HA -0.273 4.118 4.340 0.086 0.000 0.210 156 L C 2.225 179.140 176.870 0.076 0.000 1.076 156 L CA 1.298 56.303 54.840 0.276 0.000 0.749 156 L CB -1.255 40.961 42.059 0.262 0.000 0.893 156 L HN -0.094 nan 8.230 nan 0.000 0.432 157 V N -0.074 119.877 119.914 0.062 0.000 2.323 157 V HA -0.255 3.917 4.120 0.086 0.000 0.244 157 V C 2.277 178.397 176.094 0.045 0.000 1.041 157 V CA 1.664 64.001 62.300 0.062 0.000 1.025 157 V CB -0.177 31.671 31.823 0.042 0.000 0.656 157 V HN 0.289 nan 8.190 nan 0.000 0.451 158 I N 0.985 121.495 120.570 -0.100 0.000 2.142 158 I HA -0.225 3.996 4.170 0.086 0.000 0.240 158 I C 2.641 178.584 176.117 -0.291 0.000 1.078 158 I CA 2.124 63.263 61.300 -0.269 0.000 1.343 158 I CB -0.730 36.955 38.000 -0.525 0.000 1.046 158 I HN 0.494 nan 8.210 nan 0.000 0.405 159 T N -2.471 111.807 114.554 -0.460 0.000 3.072 159 T HA -0.078 4.324 4.350 0.086 0.000 0.266 159 T C 1.341 175.910 174.700 -0.219 0.000 1.127 159 T CA 0.990 62.779 62.100 -0.519 0.000 1.107 159 T CB -0.366 67.921 68.868 -0.969 0.000 0.910 159 T HN 0.152 nan 8.240 nan 0.000 0.513 160 N N -0.175 118.500 118.700 -0.041 0.000 2.203 160 N HA 0.170 4.962 4.740 0.086 0.000 0.207 160 N C -0.108 175.544 175.510 0.236 0.000 1.130 160 N CA -0.686 52.417 53.050 0.088 0.000 0.861 160 N CB 0.024 38.572 38.487 0.102 0.000 1.005 160 N HN 0.594 nan 8.380 nan 0.000 0.507 164 F N 1.971 121.819 119.950 -0.170 0.000 2.146 164 F HA 0.057 4.619 4.527 0.057 0.000 0.298 164 F C 1.720 177.317 175.800 -0.338 0.000 1.096 164 F CA 2.151 60.002 58.000 -0.247 0.000 1.275 164 F CB -0.244 38.580 39.000 -0.294 0.000 1.008 164 F HN 0.182 nan 8.300 nan 0.000 0.480 165 L N -0.005 120.880 121.223 -0.564 0.000 2.046 165 L HA -0.236 4.156 4.340 0.086 0.000 0.208 165 L C 2.361 179.003 176.870 -0.379 0.000 1.077 165 L CA 1.437 55.940 54.840 -0.562 0.000 0.747 165 L CB -0.715 41.111 42.059 -0.390 0.000 0.896 165 L HN -0.005 nan 8.230 nan 0.000 0.432 166 K N -0.278 119.986 120.400 -0.228 0.000 2.152 166 K HA -0.158 4.213 4.320 0.086 0.000 0.206 166 K C 2.087 178.540 176.600 -0.246 0.000 1.048 166 K CA 1.799 58.004 56.287 -0.137 0.000 0.933 166 K CB -0.621 31.847 32.500 -0.054 0.000 0.721 166 K HN 0.470 nan 8.250 nan 0.000 0.447 167 T N -3.271 111.059 114.554 -0.372 0.000 3.057 167 T HA 0.247 4.649 4.350 0.086 0.000 0.254 167 T C 1.743 176.052 174.700 -0.652 0.000 1.094 167 T CA 0.506 62.352 62.100 -0.423 0.000 1.088 167 T CB 0.260 68.971 68.868 -0.261 0.000 0.934 167 T HN 0.060 nan 8.240 nan 0.000 0.497 168 A N 0.111 122.434 122.820 -0.829 0.000 2.085 168 A HA 0.468 4.840 4.320 0.086 0.000 0.208 168 A C 0.543 177.808 177.584 -0.531 0.000 1.191 168 A CA 0.347 51.928 52.037 -0.759 0.000 0.799 168 A CB -0.435 17.891 19.000 -1.122 0.000 0.877 168 A HN 0.816 nan 8.150 nan 0.000 0.473 180 T N -2.395 111.982 114.554 -0.296 0.000 3.081 180 T HA -0.026 4.376 4.350 0.086 0.000 0.255 180 T C 1.296 175.943 174.700 -0.088 0.000 1.113 180 T CA 0.725 62.737 62.100 -0.145 0.000 1.082 180 T CB -0.181 68.631 68.868 -0.092 0.000 0.939 180 T HN 0.624 nan 8.240 nan 0.000 0.506 181 E N 1.449 121.587 120.200 -0.104 0.000 2.153 181 E HA -0.111 4.290 4.350 0.086 0.000 0.194 181 E C 2.388 179.016 176.600 0.046 0.000 0.988 181 E CA 1.473 57.855 56.400 -0.031 0.000 0.811 181 E CB -0.945 28.726 29.700 -0.048 0.000 0.746 181 E HN 0.583 nan 8.360 nan 0.000 0.466 182 L N 1.478 122.704 121.223 0.005 0.000 2.141 182 L HA 0.016 4.407 4.340 0.086 0.000 0.209 182 L C 2.461 179.402 176.870 0.118 0.000 1.094 182 L CA 2.214 57.152 54.840 0.162 0.000 0.763 182 L CB -1.278 40.861 42.059 0.133 0.000 0.908 182 L HN 0.087 nan 8.230 nan 0.000 0.437 183 K N -0.756 119.607 120.400 -0.061 0.000 2.432 183 K HA -0.087 4.285 4.320 0.086 0.000 0.196 183 K C 1.968 178.330 176.600 -0.396 0.000 1.038 183 K CA 0.867 56.964 56.287 -0.316 0.000 0.986 183 K CB -0.020 32.414 32.500 -0.109 0.000 0.782 183 K HN 0.754 nan 8.250 nan 0.000 0.485 184 Q N 0.009 119.737 119.800 -0.120 0.000 2.561 184 Q HA -0.073 4.319 4.340 0.086 0.000 0.217 184 Q C 1.848 177.593 176.000 -0.427 0.000 0.980 184 Q CA 0.793 56.552 55.803 -0.074 0.000 0.927 184 Q CB -0.051 28.761 28.738 0.123 0.000 0.980 184 Q HN 0.404 nan 8.270 nan 0.000 0.525 185 G N 0.397 108.523 108.800 -1.125 0.000 2.534 185 G HA2 -0.158 3.854 3.960 0.086 0.000 0.217 185 G HA3 -0.158 3.854 3.960 0.086 0.000 0.217 185 G C 1.254 175.589 174.900 -0.941 0.000 1.128 185 G CA 0.128 44.099 45.100 -1.881 0.000 0.784 185 G HN 0.296 nan 8.290 nan 0.000 0.542 186 I N -0.568 119.499 120.570 -0.838 0.000 2.286 186 I HA -0.200 4.021 4.170 0.086 0.000 0.248 186 I C 2.382 178.318 176.117 -0.301 0.000 1.115 186 I CA 1.008 61.987 61.300 -0.534 0.000 1.392 186 I CB -0.245 37.203 38.000 -0.919 0.000 1.065 186 I HN 0.240 nan 8.210 nan 0.000 0.418 187 Y N 1.982 122.079 120.300 -0.337 0.000 2.151 187 Y HA -0.322 4.278 4.550 0.083 0.000 0.284 187 Y C 2.667 178.462 175.900 -0.174 0.000 1.166 187 Y CA 1.710 59.712 58.100 -0.163 0.000 1.163 187 Y CB -0.252 38.152 38.460 -0.092 0.000 0.974 187 Y HN 0.180 nan 8.280 nan 0.000 0.511 188 Q N -0.548 119.079 119.800 -0.289 0.000 2.119 188 Q HA -0.117 4.275 4.340 0.086 0.000 0.201 188 Q C 2.544 178.415 176.000 -0.215 0.000 0.972 188 Q CA 1.620 57.236 55.803 -0.311 0.000 0.847 188 Q CB -0.779 27.752 28.738 -0.345 0.000 0.903 188 Q HN 0.480 nan 8.270 nan 0.000 0.433 189 V N 1.253 121.065 119.914 -0.169 0.000 2.358 189 V HA -0.215 3.957 4.120 0.086 0.000 0.246 189 V C 2.384 178.449 176.094 -0.048 0.000 1.047 189 V CA 1.298 63.559 62.300 -0.064 0.000 1.035 189 V CB -0.564 31.252 31.823 -0.013 0.000 0.658 189 V HN 0.252 nan 8.190 nan 0.000 0.452 190 L N -0.279 120.890 121.223 -0.089 0.000 2.201 190 L HA -0.130 4.262 4.340 0.086 0.000 0.212 190 L C 2.536 179.347 176.870 -0.098 0.000 1.105 190 L CA 1.455 56.262 54.840 -0.055 0.000 0.775 190 L CB -0.944 41.095 42.059 -0.033 0.000 0.913 190 L HN 0.351 nan 8.230 nan 0.000 0.440 191 T N 0.422 114.856 114.554 -0.200 0.000 2.833 191 T HA -0.140 4.262 4.350 0.086 0.000 0.269 191 T C 1.956 176.585 174.700 -0.118 0.000 1.054 191 T CA 1.088 63.055 62.100 -0.221 0.000 1.135 191 T CB -0.191 68.481 68.868 -0.328 0.000 0.869 191 T HN 0.239 nan 8.240 nan 0.000 0.466 192 L N 0.652 121.837 121.223 -0.062 0.000 2.083 192 L HA -0.050 4.342 4.340 0.086 0.000 0.209 192 L C 2.371 179.263 176.870 0.037 0.000 1.083 192 L CA 1.074 55.914 54.840 0.001 0.000 0.752 192 L CB -0.357 41.736 42.059 0.056 0.000 0.899 192 L HN 0.166 nan 8.230 nan 0.000 0.433 193 E N -0.616 119.607 120.200 0.038 0.000 2.481 193 E HA 0.036 4.437 4.350 0.086 0.000 0.198 193 E C 2.139 178.752 176.600 0.022 0.000 1.027 193 E CA 0.103 56.552 56.400 0.082 0.000 0.900 193 E CB 0.341 30.079 29.700 0.062 0.000 0.993 193 E HN 0.215 nan 8.360 nan 0.000 0.482 194 V N 2.790 122.674 119.914 -0.049 0.000 2.252 194 V HA -0.214 3.958 4.120 0.086 0.000 0.249 194 V C -0.346 175.680 176.094 -0.115 0.000 1.056 194 V CA 2.410 64.666 62.300 -0.072 0.000 1.022 194 V CB -1.428 30.338 31.823 -0.094 0.000 0.641 194 V HN 0.263 nan 8.190 nan 0.000 0.445 195 P HA -0.110 nan 4.420 nan 0.000 0.229 195 P C 0.906 178.001 177.300 -0.342 0.000 1.160 195 P CA 1.339 64.243 63.100 -0.327 0.000 0.777 195 P CB -0.112 31.304 31.700 -0.472 0.000 0.814 196 Y N -0.300 119.961 120.300 -0.064 0.000 2.466 196 Y HA 0.202 4.802 4.550 0.083 0.000 0.272 196 Y C 1.471 177.342 175.900 -0.048 0.000 1.169 196 Y CA -0.499 57.557 58.100 -0.072 0.000 1.285 196 Y CB -0.808 37.577 38.460 -0.125 0.000 1.078 196 Y HN -0.165 nan 8.280 nan 0.000 0.523 197 L N 1.495 122.764 121.223 0.078 0.000 2.455 197 L HA 0.087 4.479 4.340 0.086 0.000 0.272 197 L C 1.016 177.934 176.870 0.081 0.000 1.174 197 L CA -0.261 54.626 54.840 0.078 0.000 0.869 197 L CB 0.341 42.441 42.059 0.069 0.000 1.130 197 L HN 0.201 nan 8.230 nan 0.000 0.474 198 T N 0.034 114.651 114.554 0.106 0.000 2.813 198 T HA 0.170 4.571 4.350 0.086 0.000 0.297 198 T C -1.749 173.014 174.700 0.105 0.000 1.036 198 T CA -1.522 60.642 62.100 0.107 0.000 1.044 198 T CB 0.955 69.906 68.868 0.139 0.000 0.993 198 T HN 0.363 nan 8.240 nan 0.000 0.535 199 P HA -0.099 nan 4.420 nan 0.000 0.216 199 P C 1.595 178.916 177.300 0.035 0.000 1.153 199 P CA 1.123 64.250 63.100 0.045 0.000 0.858 199 P CB 0.032 31.749 31.700 0.028 0.000 0.789 200 E N -1.609 118.618 120.200 0.045 0.000 2.086 200 E HA -0.225 4.176 4.350 0.086 0.000 0.200 200 E C 1.491 177.978 176.600 -0.187 0.000 1.012 200 E CA 1.508 57.869 56.400 -0.065 0.000 0.812 200 E CB -0.456 29.229 29.700 -0.024 0.000 0.743 200 E HN 0.444 nan 8.360 nan 0.000 0.453 201 Y N -0.665 119.648 120.300 0.022 0.000 2.442 201 Y HA 0.163 4.766 4.550 0.087 0.000 0.250 201 Y C 2.117 178.032 175.900 0.026 0.000 1.113 201 Y CA -0.232 57.884 58.100 0.026 0.000 1.273 201 Y CB 0.227 38.708 38.460 0.034 0.000 1.138 201 Y HN -0.101 nan 8.280 nan 0.000 0.522 202 R N 1.397 121.980 120.500 0.139 0.000 2.113 202 R HA -0.286 4.106 4.340 0.086 0.000 0.244 202 R C 2.367 178.708 176.300 0.068 0.000 1.142 202 R CA 2.367 58.519 56.100 0.088 0.000 0.953 202 R CB -0.202 30.129 30.300 0.052 0.000 0.860 202 R HN 0.464 nan 8.270 nan 0.000 0.438 203 E N 0.953 121.179 120.200 0.044 0.000 2.049 203 E HA -0.258 4.144 4.350 0.086 0.000 0.198 203 E C 2.035 178.662 176.600 0.045 0.000 1.007 203 E CA 1.812 58.229 56.400 0.028 0.000 0.809 203 E CB -0.539 29.161 29.700 0.001 0.000 0.749 203 E HN 0.591 nan 8.360 nan 0.000 0.450 204 R N -0.589 119.947 120.500 0.060 0.000 2.062 204 R HA 0.020 4.412 4.340 0.086 0.000 0.229 204 R C 2.689 179.056 176.300 0.111 0.000 1.128 204 R CA 1.185 57.334 56.100 0.082 0.000 0.960 204 R CB -0.367 29.992 30.300 0.099 0.000 0.855 204 R HN 0.356 nan 8.270 nan 0.000 0.432 205 V N 1.268 121.266 119.914 0.140 0.000 2.343 205 V HA -0.228 3.944 4.120 0.086 0.000 0.247 205 V C 2.097 178.254 176.094 0.105 0.000 1.051 205 V CA 1.462 63.839 62.300 0.128 0.000 1.036 205 V CB -0.423 31.474 31.823 0.123 0.000 0.654 205 V HN 0.176 nan 8.190 nan 0.000 0.451 206 L N 0.540 121.815 121.223 0.087 0.000 2.046 206 L HA -0.084 4.308 4.340 0.086 0.000 0.208 206 L C 2.631 179.554 176.870 0.088 0.000 1.077 206 L CA 2.183 57.071 54.840 0.080 0.000 0.747 206 L CB -1.480 40.614 42.059 0.059 0.000 0.896 206 L HN 0.298 nan 8.230 nan 0.000 0.432 207 A N -0.878 121.985 122.820 0.073 0.000 1.902 207 A HA -0.203 4.169 4.320 0.086 0.000 0.217 207 A C 2.281 179.901 177.584 0.061 0.000 1.181 207 A CA 1.780 53.850 52.037 0.055 0.000 0.623 207 A CB -0.814 18.209 19.000 0.039 0.000 0.818 207 A HN 0.337 nan 8.150 nan 0.000 0.443 208 L N -0.048 121.229 121.223 0.089 0.000 2.027 208 L HA -0.106 4.285 4.340 0.086 0.000 0.206 208 L C 2.469 179.459 176.870 0.200 0.000 1.074 208 L CA 2.448 57.360 54.840 0.119 0.000 0.745 208 L CB -0.677 41.474 42.059 0.154 0.000 0.898 208 L HN 0.499 nan 8.230 nan 0.000 0.433 209 R N -0.600 120.029 120.500 0.214 0.000 2.096 209 R HA -0.195 4.196 4.340 0.086 0.000 0.240 209 R C 2.107 178.601 176.300 0.322 0.000 1.139 209 R CA 1.752 58.026 56.100 0.290 0.000 0.952 209 R CB -0.286 30.130 30.300 0.193 0.000 0.854 209 R HN 0.393 nan 8.270 nan 0.000 0.436 210 E N 0.327 120.643 120.200 0.193 0.000 2.130 210 E HA -0.215 4.187 4.350 0.086 0.000 0.196 210 E C 2.180 178.775 176.600 -0.009 0.000 0.998 210 E CA 1.968 58.423 56.400 0.092 0.000 0.806 210 E CB -0.258 29.473 29.700 0.052 0.000 0.738 210 E HN 0.563 nan 8.360 nan 0.000 0.459 211 K N 0.493 120.860 120.400 -0.055 0.000 2.360 211 K HA -0.150 4.222 4.320 0.086 0.000 0.201 211 K C 1.469 177.865 176.600 -0.340 0.000 1.046 211 K CA 1.271 57.422 56.287 -0.226 0.000 0.945 211 K CB -0.856 31.451 32.500 -0.322 0.000 0.750 211 K HN 0.233 nan 8.250 nan 0.000 0.464 212 Y N 0.025 120.302 120.300 -0.040 0.000 2.571 212 Y HA 0.250 4.854 4.550 0.091 0.000 0.275 212 Y C 0.878 176.681 175.900 -0.162 0.000 1.179 212 Y CA -0.721 57.335 58.100 -0.072 0.000 1.242 212 Y CB 0.306 38.743 38.460 -0.039 0.000 1.126 212 Y HN 0.115 nan 8.280 nan 0.000 0.524 213 R N 3.303 123.698 120.500 -0.173 0.000 2.296 213 R HA 0.165 4.556 4.340 0.086 0.000 0.323 213 R C -2.373 173.782 176.300 -0.242 0.000 1.067 213 R CA -1.244 54.584 56.100 -0.454 0.000 0.946 213 R CB 0.326 30.338 30.300 -0.481 0.000 0.991 213 R HN 0.133 nan 8.270 nan 0.000 0.448 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 214 P CB 0.000 31.773 31.700 0.122 0.000 0.726