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 3l1o_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT INcRASKSIR KFLAWYREKP GKTNKLLIYS DATA SEQUENCE GSTLQSGTPS RFSGSGSGTD FTLTISRLEP EDFAMYYcQQ HNDYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.012 54.000 0.021 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 V N 2.524 122.440 119.914 0.004 0.000 2.385 2 V HA 0.414 4.370 4.120 -0.273 0.000 0.269 2 V C -0.382 175.713 176.094 0.002 0.000 1.043 2 V CA -0.172 62.127 62.300 -0.002 0.000 0.906 2 V CB 1.113 32.924 31.823 -0.020 0.000 0.995 2 V HN 0.117 nan 8.190 nan 0.000 0.467 3 Q N 4.596 124.404 119.800 0.013 0.000 2.261 3 Q HA 0.536 4.713 4.340 -0.273 0.000 0.252 3 Q C -0.672 175.339 176.000 0.019 0.000 0.915 3 Q CA -0.061 55.754 55.803 0.020 0.000 0.915 3 Q CB 1.524 30.279 28.738 0.028 0.000 1.204 3 Q HN 0.511 nan 8.270 nan 0.000 0.421 4 I N 2.132 122.716 120.570 0.022 0.000 2.406 4 I HA 0.320 4.326 4.170 -0.273 0.000 0.290 4 I C -0.522 175.624 176.117 0.048 0.000 0.999 4 I CA -0.472 60.838 61.300 0.017 0.000 1.124 4 I CB 1.702 39.690 38.000 -0.021 0.000 1.289 4 I HN 0.511 nan 8.210 nan 0.000 0.441 5 T N 6.184 120.773 114.554 0.058 0.000 2.772 5 T HA 0.338 4.524 4.350 -0.273 0.000 0.288 5 T C -0.041 174.719 174.700 0.100 0.000 0.994 5 T CA -0.433 61.715 62.100 0.079 0.000 0.951 5 T CB 1.399 70.310 68.868 0.072 0.000 0.933 5 T HN 0.464 nan 8.240 nan 0.000 0.447 6 Q N 2.223 122.097 119.800 0.123 0.000 2.230 6 Q HA 0.632 4.808 4.340 -0.273 0.000 0.253 6 Q C -0.498 175.596 176.000 0.156 0.000 0.919 6 Q CA -0.530 55.372 55.803 0.164 0.000 0.908 6 Q CB 1.004 29.864 28.738 0.203 0.000 1.245 6 Q HN 0.840 nan 8.270 nan 0.000 0.437 7 S N 2.526 118.326 115.700 0.167 0.000 2.550 7 S HA 0.656 4.962 4.470 -0.273 0.000 0.270 7 S C -2.926 171.744 174.600 0.118 0.000 1.145 7 S CA -1.327 56.951 58.200 0.130 0.000 0.852 7 S CB 1.955 65.216 63.200 0.103 0.000 1.119 7 S HN 0.411 nan 8.310 nan 0.000 0.465 8 P HA 0.330 nan 4.420 nan 0.000 0.274 8 P C 0.331 177.702 177.300 0.118 0.000 1.246 8 P CA -0.396 62.755 63.100 0.085 0.000 0.795 8 P CB 0.727 32.454 31.700 0.045 0.000 1.006 9 S N -0.621 115.163 115.700 0.140 0.000 2.436 9 S HA -0.022 4.284 4.470 -0.273 0.000 0.228 9 S C 0.401 175.137 174.600 0.226 0.000 1.014 9 S CA 0.890 59.191 58.200 0.168 0.000 0.950 9 S CB -0.540 62.749 63.200 0.149 0.000 0.784 9 S HN 0.655 nan 8.310 nan 0.000 0.504 10 Y N 0.279 120.616 120.300 0.062 0.000 2.457 10 Y HA 0.634 5.018 4.550 -0.277 0.000 0.343 10 Y C -1.678 174.262 175.900 0.067 0.000 0.994 10 Y CA -1.424 56.715 58.100 0.065 0.000 1.031 10 Y CB 1.196 39.679 38.460 0.038 0.000 1.246 10 Y HN -0.024 nan 8.280 nan 0.000 0.449 11 L N 5.727 126.584 121.223 -0.610 0.000 2.476 11 L HA 0.893 5.069 4.340 -0.273 0.000 0.269 11 L C -1.340 175.211 176.870 -0.531 0.000 0.965 11 L CA -0.499 53.997 54.840 -0.574 0.000 0.845 11 L CB 1.700 43.624 42.059 -0.225 0.000 1.259 11 L HN 0.826 nan 8.230 nan 0.000 0.403 12 A N 3.834 126.352 122.820 -0.503 0.000 2.310 12 A HA 0.985 5.141 4.320 -0.273 0.000 0.299 12 A C -0.364 177.236 177.584 0.026 0.000 1.147 12 A CA 0.309 52.288 52.037 -0.096 0.000 0.818 12 A CB 0.933 19.976 19.000 0.072 0.000 1.096 12 A HN 1.326 nan 8.150 nan 0.000 0.495 13 A N 1.123 124.042 122.820 0.165 0.000 2.602 13 A HA 0.786 4.942 4.320 -0.273 0.000 0.290 13 A C -0.282 177.434 177.584 0.220 0.000 1.114 13 A CA -0.463 51.680 52.037 0.176 0.000 0.683 13 A CB 0.866 19.961 19.000 0.157 0.000 1.281 13 A HN 0.982 nan 8.150 nan 0.000 0.416 14 S N 1.388 117.185 115.700 0.161 0.000 2.565 14 S HA 0.640 4.946 4.470 -0.273 0.000 0.290 14 S C -2.684 172.052 174.600 0.226 0.000 1.150 14 S CA -1.025 57.241 58.200 0.111 0.000 1.058 14 S CB 1.085 64.311 63.200 0.043 0.000 1.032 14 S HN 0.506 nan 8.310 nan 0.000 0.510 15 P HA 0.074 nan 4.420 nan 0.000 0.261 15 P C 0.932 178.286 177.300 0.089 0.000 1.165 15 P CA 1.354 64.567 63.100 0.189 0.000 0.759 15 P CB 0.024 31.778 31.700 0.090 0.000 0.772 16 G N 1.475 110.309 108.800 0.057 0.000 2.176 16 G HA2 -0.265 3.531 3.960 -0.273 0.000 0.253 16 G HA3 -0.265 3.531 3.960 -0.273 0.000 0.253 16 G C 0.190 175.082 174.900 -0.014 0.000 0.979 16 G CA 0.064 45.170 45.100 0.010 0.000 0.641 16 G HN 0.617 nan 8.290 nan 0.000 0.530 17 E N 0.434 120.628 120.200 -0.009 0.000 2.318 17 E HA 0.603 4.789 4.350 -0.273 0.000 0.265 17 E C -0.229 176.316 176.600 -0.092 0.000 1.069 17 E CA -0.185 56.194 56.400 -0.035 0.000 0.893 17 E CB 0.733 30.430 29.700 -0.005 0.000 1.076 17 E HN 0.099 nan 8.360 nan 0.000 0.414 18 T N 3.340 117.833 114.554 -0.101 0.000 2.824 18 T HA 0.492 4.678 4.350 -0.273 0.000 0.280 18 T C -0.384 174.226 174.700 -0.151 0.000 0.995 18 T CA -0.491 61.522 62.100 -0.145 0.000 1.009 18 T CB 0.406 69.199 68.868 -0.124 0.000 0.955 18 T HN 0.454 nan 8.240 nan 0.000 0.452 19 I N -0.572 119.873 120.570 -0.207 0.000 3.145 19 I HA 0.864 4.870 4.170 -0.273 0.000 0.313 19 I C -0.608 175.370 176.117 -0.231 0.000 1.122 19 I CA -0.665 60.516 61.300 -0.199 0.000 0.987 19 I CB 2.442 40.311 38.000 -0.218 0.000 1.236 19 I HN 0.379 nan 8.210 nan 0.000 0.453 20 T N 3.728 118.166 114.554 -0.193 0.000 2.886 20 T HA 0.706 4.892 4.350 -0.273 0.000 0.292 20 T C -0.614 173.982 174.700 -0.173 0.000 1.012 20 T CA -0.267 61.717 62.100 -0.194 0.000 0.982 20 T CB 1.285 70.075 68.868 -0.131 0.000 1.018 20 T HN 0.482 nan 8.240 nan 0.000 0.451 21 I N 3.101 123.544 120.570 -0.211 0.000 2.569 21 I HA 0.457 4.463 4.170 -0.273 0.000 0.296 21 I C -0.424 175.722 176.117 0.049 0.000 1.028 21 I CA -1.051 60.188 61.300 -0.103 0.000 1.082 21 I CB 1.926 39.820 38.000 -0.177 0.000 1.264 21 I HN 0.461 nan 8.210 nan 0.000 0.429 22 N N 3.731 122.550 118.700 0.199 0.000 2.370 22 N HA 0.504 5.080 4.740 -0.273 0.000 0.303 22 N C -1.483 174.259 175.510 0.387 0.000 1.103 22 N CA -0.356 52.864 53.050 0.283 0.000 0.848 22 N CB 2.513 41.097 38.487 0.160 0.000 1.235 22 N HN 0.483 nan 8.380 nan 0.000 0.496 23 c N 1.388 120.216 118.600 0.380 0.000 2.608 23 c HA 0.596 5.003 4.570 -0.273 0.000 0.325 23 c C -0.790 173.436 174.090 0.227 0.000 1.147 23 c CA -0.591 55.871 56.329 0.222 0.000 1.359 23 c CB 0.842 43.355 42.510 0.004 0.000 1.912 23 c HN 0.873 nan 8.230 nan 0.000 0.466 24 R N 3.357 123.947 120.500 0.150 0.000 2.538 24 R HA 0.738 4.914 4.340 -0.273 0.000 0.292 24 R C -0.723 175.637 176.300 0.099 0.000 1.008 24 R CA 0.010 56.196 56.100 0.143 0.000 0.896 24 R CB 1.629 31.992 30.300 0.105 0.000 1.187 24 R HN 0.958 nan 8.270 nan 0.000 0.440 25 A N 1.871 124.758 122.820 0.112 0.000 2.303 25 A HA 0.351 4.507 4.320 -0.273 0.000 0.317 25 A C 0.786 178.403 177.584 0.056 0.000 1.149 25 A CA -0.260 51.816 52.037 0.066 0.000 0.822 25 A CB 1.132 20.177 19.000 0.074 0.000 1.131 25 A HN 0.952 nan 8.150 nan 0.000 0.493 26 S N 0.924 116.646 115.700 0.037 0.000 2.453 26 S HA -0.006 4.300 4.470 -0.273 0.000 0.231 26 S C 0.630 175.246 174.600 0.028 0.000 1.005 26 S CA 1.141 59.360 58.200 0.031 0.000 0.949 26 S CB -0.561 62.654 63.200 0.025 0.000 0.774 26 S HN 0.845 nan 8.310 nan 0.000 0.510 27 K N 0.131 120.548 120.400 0.028 0.000 2.495 27 K HA 0.615 4.771 4.320 -0.273 0.000 0.268 27 K C -0.702 175.919 176.600 0.036 0.000 1.008 27 K CA -0.803 55.500 56.287 0.026 0.000 0.882 27 K CB 1.177 33.688 32.500 0.019 0.000 1.443 27 K HN -0.102 nan 8.250 nan 0.000 0.447 28 S N 0.508 116.227 115.700 0.032 0.000 2.558 28 S HA 0.077 4.383 4.470 -0.273 0.000 0.288 28 S C 0.772 175.403 174.600 0.051 0.000 1.318 28 S CA -0.553 57.673 58.200 0.043 0.000 1.056 28 S CB -0.297 62.917 63.200 0.023 0.000 0.853 28 S HN 0.634 nan 8.310 nan 0.000 0.505 29 I N 1.507 122.128 120.570 0.085 0.000 3.936 29 I HA 0.417 4.423 4.170 -0.273 0.000 0.330 29 I C 0.632 176.789 176.117 0.067 0.000 1.509 29 I CA -0.908 60.429 61.300 0.060 0.000 1.126 29 I CB -0.149 37.848 38.000 -0.005 0.000 1.115 29 I HN 0.733 nan 8.210 nan 0.000 0.424 30 R N 2.697 123.223 120.500 0.043 0.000 3.934 30 R HA -0.283 3.893 4.340 -0.273 0.000 0.384 30 R C 0.920 177.130 176.300 -0.150 0.000 0.241 30 R CA 2.314 58.379 56.100 -0.059 0.000 1.241 30 R CB -1.265 29.026 30.300 -0.015 0.000 0.999 30 R HN 0.604 nan 8.270 nan 0.000 0.562 31 K N 0.802 120.835 120.400 -0.612 0.000 2.373 31 K HA 0.197 4.353 4.320 -0.273 0.000 0.202 31 K C -0.252 176.028 176.600 -0.534 0.000 1.025 31 K CA 0.208 56.210 56.287 -0.475 0.000 1.115 31 K CB 0.472 32.637 32.500 -0.560 0.000 0.858 31 K HN 0.191 nan 8.250 nan 0.000 0.525 32 F N 2.331 122.168 119.950 -0.188 0.000 2.573 32 F HA 0.310 4.671 4.527 -0.276 0.000 0.349 32 F C -0.413 175.012 175.800 -0.625 0.000 1.213 32 F CA -1.118 56.531 58.000 -0.584 0.000 1.300 32 F CB 0.217 38.737 39.000 -0.801 0.000 1.661 32 F HN -0.013 nan 8.300 nan 0.000 0.616 33 L N 2.092 123.097 121.223 -0.363 0.000 2.333 33 L HA 0.846 5.022 4.340 -0.273 0.000 0.280 33 L C -0.299 176.495 176.870 -0.126 0.000 1.004 33 L CA -0.570 53.995 54.840 -0.457 0.000 0.820 33 L CB 1.268 42.634 42.059 -1.155 0.000 1.247 33 L HN 0.384 nan 8.230 nan 0.000 0.416 34 A N 3.908 126.656 122.820 -0.120 0.000 2.325 34 A HA 0.785 4.941 4.320 -0.273 0.000 0.333 34 A C -1.778 175.569 177.584 -0.396 0.000 1.155 34 A CA -0.429 51.510 52.037 -0.163 0.000 0.814 34 A CB 0.570 19.440 19.000 -0.217 0.000 1.206 34 A HN 0.724 nan 8.150 nan 0.000 0.482 35 W N 0.111 121.266 121.300 -0.242 0.000 2.702 35 W HA 0.663 5.163 4.660 -0.266 0.000 0.331 35 W C -1.144 175.198 176.519 -0.295 0.000 1.049 35 W CA -0.015 57.265 57.345 -0.108 0.000 1.230 35 W CB 1.442 30.941 29.460 0.065 0.000 1.408 35 W HN 0.616 nan 8.180 nan 0.000 0.492 36 Y N 1.163 121.749 120.300 0.475 0.000 2.570 36 Y HA 0.644 5.047 4.550 -0.244 0.000 0.345 36 Y C 0.046 176.065 175.900 0.198 0.000 1.014 36 Y CA -1.605 56.677 58.100 0.304 0.000 1.063 36 Y CB 2.007 40.660 38.460 0.321 0.000 1.272 36 Y HN 0.370 nan 8.280 nan 0.000 0.477 37 R N 0.297 120.891 120.500 0.157 0.000 2.711 37 R HA 0.650 4.826 4.340 -0.273 0.000 0.284 37 R C -1.447 174.814 176.300 -0.065 0.000 0.968 37 R CA -0.874 55.103 56.100 -0.205 0.000 0.924 37 R CB 1.993 32.005 30.300 -0.480 0.000 1.162 37 R HN 0.684 nan 8.270 nan 0.000 0.465 38 E N 2.010 122.119 120.200 -0.152 0.000 2.210 38 E HA 0.388 4.574 4.350 -0.273 0.000 0.266 38 E C -1.233 175.329 176.600 -0.064 0.000 0.883 38 E CA -0.875 55.504 56.400 -0.034 0.000 0.761 38 E CB 1.355 31.099 29.700 0.072 0.000 1.156 38 E HN 0.637 nan 8.360 nan 0.000 0.412 39 K N 3.934 124.323 120.400 -0.019 0.000 2.469 39 K HA 0.431 4.587 4.320 -0.273 0.000 0.254 39 K C -2.596 174.011 176.600 0.012 0.000 0.939 39 K CA -2.080 54.205 56.287 -0.004 0.000 0.812 39 K CB 2.184 34.683 32.500 -0.002 0.000 1.301 39 K HN 0.437 nan 8.250 nan 0.000 0.433 40 P HA -0.008 nan 4.420 nan 0.000 0.268 40 P C 0.574 177.882 177.300 0.012 0.000 1.205 40 P CA 0.542 63.654 63.100 0.019 0.000 0.771 40 P CB 0.592 32.306 31.700 0.024 0.000 0.858 41 G N 1.332 110.137 108.800 0.010 0.000 2.168 41 G HA2 -0.217 3.579 3.960 -0.273 0.000 0.263 41 G HA3 -0.217 3.579 3.960 -0.273 0.000 0.263 41 G C 0.149 175.052 174.900 0.005 0.000 0.977 41 G CA 0.233 45.336 45.100 0.005 0.000 0.659 41 G HN 0.609 nan 8.290 nan 0.000 0.533 42 K N 0.739 121.142 120.400 0.006 0.000 2.328 42 K HA 0.582 4.738 4.320 -0.273 0.000 0.246 42 K C 0.577 177.180 176.600 0.006 0.000 0.955 42 K CA 0.046 56.336 56.287 0.006 0.000 0.817 42 K CB 1.670 34.173 32.500 0.006 0.000 1.208 42 K HN 0.357 nan 8.250 nan 0.000 0.432 43 T N -0.245 114.312 114.554 0.005 0.000 2.913 43 T HA 0.220 4.406 4.350 -0.273 0.000 0.297 43 T C 0.453 175.164 174.700 0.017 0.000 1.029 43 T CA -0.763 61.340 62.100 0.004 0.000 1.104 43 T CB 0.303 69.172 68.868 0.002 0.000 0.964 43 T HN 0.275 nan 8.240 nan 0.000 0.532 44 N N 1.854 120.566 118.700 0.020 0.000 2.395 44 N HA 0.175 4.751 4.740 -0.273 0.000 0.246 44 N C -0.299 175.270 175.510 0.098 0.000 1.246 44 N CA 0.044 53.129 53.050 0.059 0.000 0.879 44 N CB 0.441 38.946 38.487 0.028 0.000 1.098 44 N HN 0.758 nan 8.380 nan 0.000 0.444 45 K N 1.314 121.802 120.400 0.147 0.000 2.397 45 K HA 0.384 4.540 4.320 -0.273 0.000 0.253 45 K C -1.233 175.504 176.600 0.230 0.000 0.932 45 K CA -0.803 55.566 56.287 0.136 0.000 0.795 45 K CB 1.097 33.622 32.500 0.043 0.000 1.159 45 K HN 0.298 nan 8.250 nan 0.000 0.424 46 L N 5.796 127.132 121.223 0.188 0.000 2.331 46 L HA 0.277 4.453 4.340 -0.273 0.000 0.278 46 L C -0.324 176.529 176.870 -0.028 0.000 1.106 46 L CA 0.314 55.175 54.840 0.035 0.000 0.824 46 L CB 0.750 42.821 42.059 0.019 0.000 1.142 46 L HN 0.924 nan 8.230 nan 0.000 0.443 47 L N 4.878 126.065 121.223 -0.059 0.000 2.433 47 L HA 0.391 4.567 4.340 -0.273 0.000 0.200 47 L C 0.170 177.050 176.870 0.018 0.000 1.059 47 L CA 0.172 54.969 54.840 -0.072 0.000 0.835 47 L CB 0.185 42.200 42.059 -0.073 0.000 1.076 47 L HN 0.452 nan 8.230 nan 0.000 0.481 48 I N -0.783 119.844 120.570 0.095 0.000 2.722 48 I HA 0.279 4.285 4.170 -0.273 0.000 0.295 48 I C -1.482 174.755 176.117 0.200 0.000 1.161 48 I CA -0.865 60.532 61.300 0.161 0.000 1.032 48 I CB 2.669 40.796 38.000 0.212 0.000 1.244 48 I HN -0.046 nan 8.210 nan 0.000 0.421 49 Y N 1.715 122.053 120.300 0.063 0.000 2.609 49 Y HA 0.586 4.971 4.550 -0.275 0.000 0.342 49 Y C 0.420 176.458 175.900 0.229 0.000 1.058 49 Y CA -1.796 56.358 58.100 0.089 0.000 1.055 49 Y CB 1.298 39.727 38.460 -0.051 0.000 1.292 49 Y HN 0.533 nan 8.280 nan 0.000 0.476 50 S N 0.927 116.927 115.700 0.499 0.000 3.581 50 S HA -0.082 4.224 4.470 -0.273 0.000 0.354 50 S C 1.235 175.861 174.600 0.043 0.000 1.059 50 S CA 1.688 60.048 58.200 0.267 0.000 1.060 50 S CB -1.837 61.544 63.200 0.300 0.000 0.908 50 S HN 2.352 nan 8.310 nan 0.000 0.475 51 G N 0.016 108.876 108.800 0.099 0.000 2.579 51 G HA2 -0.355 3.441 3.960 -0.273 0.000 0.222 51 G HA3 -0.355 3.441 3.960 -0.273 0.000 0.222 51 G C 0.693 175.703 174.900 0.182 0.000 1.201 51 G CA 0.921 46.130 45.100 0.183 0.000 0.710 51 G HN 2.023 nan 8.290 nan 0.000 0.516 52 S N -0.967 114.761 115.700 0.048 0.000 2.904 52 S HA 0.410 4.716 4.470 -0.273 0.000 0.260 52 S C 0.195 174.751 174.600 -0.073 0.000 1.000 52 S CA 1.110 59.319 58.200 0.015 0.000 1.274 52 S CB 0.591 63.797 63.200 0.011 0.000 1.196 52 S HN 0.794 nan 8.310 nan 0.000 0.678 53 T N 3.990 118.415 114.554 -0.215 0.000 2.749 53 T HA 0.519 4.705 4.350 -0.273 0.000 0.295 53 T C -0.453 174.085 174.700 -0.270 0.000 0.936 53 T CA -0.237 61.647 62.100 -0.360 0.000 1.060 53 T CB 0.632 69.019 68.868 -0.802 0.000 0.904 53 T HN 0.152 nan 8.240 nan 0.000 0.500 54 L N 3.852 125.022 121.223 -0.089 0.000 2.410 54 L HA 0.241 4.417 4.340 -0.273 0.000 0.273 54 L C 0.645 177.589 176.870 0.124 0.000 1.152 54 L CA -0.007 54.843 54.840 0.016 0.000 0.855 54 L CB 0.443 42.518 42.059 0.025 0.000 1.129 54 L HN 0.580 nan 8.230 nan 0.000 0.463 55 Q N 2.234 122.144 119.800 0.184 0.000 2.286 55 Q HA 0.009 4.185 4.340 -0.273 0.000 0.290 55 Q C 0.289 176.344 176.000 0.091 0.000 1.049 55 Q CA 0.581 56.499 55.803 0.192 0.000 0.923 55 Q CB 0.479 29.280 28.738 0.106 0.000 1.183 55 Q HN 0.626 nan 8.270 nan 0.000 0.383 56 S N 3.466 119.221 115.700 0.093 0.000 3.074 56 S HA 0.164 4.470 4.470 -0.273 0.000 0.359 56 S C 1.102 175.714 174.600 0.020 0.000 1.207 56 S CA 1.333 59.562 58.200 0.049 0.000 1.061 56 S CB -0.858 62.365 63.200 0.039 0.000 0.769 56 S HN 1.213 nan 8.310 nan 0.000 0.512 57 G N 3.482 112.290 108.800 0.013 0.000 2.234 57 G HA2 -0.241 3.555 3.960 -0.273 0.000 0.235 57 G HA3 -0.241 3.555 3.960 -0.273 0.000 0.235 57 G C 0.262 175.148 174.900 -0.024 0.000 0.997 57 G CA 0.168 45.267 45.100 -0.002 0.000 0.623 57 G HN 0.950 nan 8.290 nan 0.000 0.514 58 T N 4.035 118.562 114.554 -0.045 0.000 2.916 58 T HA 0.461 4.647 4.350 -0.273 0.000 0.303 58 T C -1.755 172.927 174.700 -0.029 0.000 1.025 58 T CA -0.044 61.984 62.100 -0.119 0.000 1.142 58 T CB 1.336 70.103 68.868 -0.167 0.000 0.947 58 T HN 0.241 nan 8.240 nan 0.000 0.544 59 P HA 0.135 nan 4.420 nan 0.000 0.269 59 P C 0.739 178.161 177.300 0.203 0.000 1.209 59 P CA -0.365 62.818 63.100 0.139 0.000 0.776 59 P CB 0.462 32.296 31.700 0.222 0.000 0.876 60 S N 1.896 117.669 115.700 0.122 0.000 2.555 60 S HA -0.094 4.212 4.470 -0.273 0.000 0.230 60 S C 1.292 175.936 174.600 0.075 0.000 0.978 60 S CA 0.319 58.573 58.200 0.089 0.000 0.934 60 S CB -0.587 62.640 63.200 0.044 0.000 0.766 60 S HN 0.368 nan 8.310 nan 0.000 0.533 61 R N -0.154 120.392 120.500 0.077 0.000 2.280 61 R HA 0.183 4.359 4.340 -0.273 0.000 0.207 61 R C -0.563 175.627 176.300 -0.183 0.000 1.043 61 R CA 0.319 56.381 56.100 -0.063 0.000 1.006 61 R CB -0.268 29.963 30.300 -0.115 0.000 0.885 61 R HN 0.404 nan 8.270 nan 0.000 0.467 62 F N 0.977 120.877 119.950 -0.083 0.000 2.410 62 F HA 0.221 4.584 4.527 -0.275 0.000 0.348 62 F C 0.686 176.420 175.800 -0.110 0.000 1.106 62 F CA -0.546 57.385 58.000 -0.115 0.000 1.163 62 F CB 1.360 40.309 39.000 -0.086 0.000 1.129 62 F HN -0.127 nan 8.300 nan 0.000 0.516 63 S N 0.834 116.521 115.700 -0.022 0.000 2.556 63 S HA 0.912 5.218 4.470 -0.273 0.000 0.271 63 S C -0.668 173.882 174.600 -0.082 0.000 1.135 63 S CA -0.934 57.245 58.200 -0.034 0.000 0.858 63 S CB 1.719 64.888 63.200 -0.051 0.000 1.114 63 S HN 0.927 nan 8.310 nan 0.000 0.468 64 G N 0.290 109.074 108.800 -0.027 0.000 2.524 64 G HA2 0.702 4.498 3.960 -0.273 0.000 0.310 64 G HA3 0.702 4.498 3.960 -0.273 0.000 0.310 64 G C -1.138 173.804 174.900 0.070 0.000 1.279 64 G CA -0.753 44.359 45.100 0.019 0.000 0.974 64 G HN 0.828 nan 8.290 nan 0.000 0.484 65 S N -1.417 114.358 115.700 0.125 0.000 2.618 65 S HA 0.976 5.282 4.470 -0.273 0.000 0.277 65 S C -0.008 174.665 174.600 0.121 0.000 1.138 65 S CA 0.068 58.317 58.200 0.083 0.000 0.844 65 S CB 2.043 65.246 63.200 0.006 0.000 1.127 65 S HN 2.181 nan 8.310 nan 0.000 0.474 66 G N 0.781 109.544 108.800 -0.061 0.000 2.357 66 G HA2 0.410 4.207 3.960 -0.273 0.000 0.643 66 G HA3 0.410 4.207 3.960 -0.273 0.000 0.643 66 G C -1.034 173.516 174.900 -0.583 0.000 1.358 66 G CA -0.200 44.651 45.100 -0.416 0.000 0.986 66 G HN 1.540 nan 8.290 nan 0.000 0.620 67 S N -0.981 114.202 115.700 -0.861 0.000 2.588 67 S HA 0.999 5.305 4.470 -0.273 0.000 0.269 67 S C 0.946 175.230 174.600 -0.527 0.000 1.157 67 S CA 0.623 58.475 58.200 -0.580 0.000 0.824 67 S CB 1.399 64.439 63.200 -0.266 0.000 1.126 67 S HN 3.007 nan 8.310 nan 0.000 0.464 68 G N 1.529 110.219 108.800 -0.182 0.000 2.720 68 G HA2 -0.344 3.452 3.960 -0.273 0.000 0.293 68 G HA3 -0.344 3.452 3.960 -0.273 0.000 0.293 68 G C 0.884 175.806 174.900 0.037 0.000 1.256 68 G CA 1.520 46.575 45.100 -0.074 0.000 0.974 68 G HN 2.206 nan 8.290 nan 0.000 0.551 69 T N -2.027 112.512 114.554 -0.024 0.000 3.010 69 T HA 0.496 4.682 4.350 -0.273 0.000 0.257 69 T C -0.039 174.714 174.700 0.089 0.000 1.020 69 T CA 1.194 63.342 62.100 0.079 0.000 0.938 69 T CB 0.622 69.513 68.868 0.039 0.000 1.049 69 T HN 0.447 nan 8.240 nan 0.000 0.522 70 D N 0.663 120.974 120.400 -0.147 0.000 2.620 70 D HA 0.641 5.117 4.640 -0.273 0.000 0.252 70 D C -1.298 174.839 176.300 -0.270 0.000 1.207 70 D CA -0.358 53.599 54.000 -0.072 0.000 0.884 70 D CB 1.226 41.979 40.800 -0.079 0.000 1.262 70 D HN 0.174 nan 8.370 nan 0.000 0.552 71 F N 0.189 120.193 119.950 0.090 0.000 2.620 71 F HA 0.722 5.089 4.527 -0.267 0.000 0.320 71 F C 0.527 176.474 175.800 0.245 0.000 1.069 71 F CA -0.719 57.376 58.000 0.159 0.000 0.953 71 F CB 2.216 41.337 39.000 0.202 0.000 1.322 71 F HN 0.117 nan 8.300 nan 0.000 0.479 72 T N -0.325 114.482 114.554 0.422 0.000 2.894 72 T HA 0.681 4.867 4.350 -0.273 0.000 0.309 72 T C -1.872 172.824 174.700 -0.006 0.000 1.208 72 T CA -0.746 61.495 62.100 0.234 0.000 1.016 72 T CB 1.784 70.687 68.868 0.059 0.000 1.192 72 T HN 0.591 nan 8.240 nan 0.000 0.491 73 L N 1.665 122.613 121.223 -0.458 0.000 2.313 73 L HA 0.753 4.929 4.340 -0.273 0.000 0.283 73 L C -0.479 176.092 176.870 -0.498 0.000 1.013 73 L CA 0.114 54.466 54.840 -0.814 0.000 0.816 73 L CB 1.817 42.870 42.059 -1.677 0.000 1.236 73 L HN 0.976 nan 8.230 nan 0.000 0.419 74 T N 6.418 120.745 114.554 -0.378 0.000 2.807 74 T HA 0.626 4.812 4.350 -0.273 0.000 0.279 74 T C -0.348 174.107 174.700 -0.408 0.000 0.993 74 T CA -0.127 61.776 62.100 -0.329 0.000 0.970 74 T CB 0.833 69.571 68.868 -0.217 0.000 0.950 74 T HN 0.424 nan 8.240 nan 0.000 0.441 75 I N 3.161 123.440 120.570 -0.484 0.000 2.382 75 I HA 0.355 4.361 4.170 -0.273 0.000 0.286 75 I C 0.683 176.545 176.117 -0.426 0.000 1.002 75 I CA -0.804 60.120 61.300 -0.627 0.000 1.135 75 I CB 1.554 39.020 38.000 -0.889 0.000 1.288 75 I HN 0.600 nan 8.210 nan 0.000 0.448 76 S N 5.353 120.847 115.700 -0.343 0.000 2.610 76 S HA 0.443 4.749 4.470 -0.273 0.000 0.273 76 S C 0.430 174.906 174.600 -0.207 0.000 1.274 76 S CA -0.736 57.327 58.200 -0.227 0.000 1.023 76 S CB 0.838 63.942 63.200 -0.160 0.000 0.962 76 S HN 0.706 nan 8.310 nan 0.000 0.523 77 R N 0.892 121.306 120.500 -0.143 0.000 2.670 77 R HA -0.157 4.019 4.340 -0.273 0.000 0.240 77 R C -0.535 175.698 176.300 -0.113 0.000 0.829 77 R CA 0.168 56.207 56.100 -0.101 0.000 0.606 77 R CB -1.813 28.447 30.300 -0.066 0.000 1.372 77 R HN 0.612 nan 8.270 nan 0.000 0.525 78 L N 1.954 123.089 121.223 -0.147 0.000 2.653 78 L HA -0.130 4.046 4.340 -0.273 0.000 0.288 78 L C 1.231 178.086 176.870 -0.026 0.000 1.243 78 L CA 1.003 55.738 54.840 -0.174 0.000 0.906 78 L CB 0.122 42.031 42.059 -0.251 0.000 1.154 78 L HN 0.289 nan 8.230 nan 0.000 0.498 79 E N 4.917 125.108 120.200 -0.016 0.000 2.248 79 E HA 0.214 4.400 4.350 -0.273 0.000 0.272 79 E C -1.582 175.138 176.600 0.199 0.000 1.008 79 E CA -1.999 54.452 56.400 0.084 0.000 0.856 79 E CB 1.172 30.915 29.700 0.072 0.000 1.120 79 E HN 0.271 nan 8.360 nan 0.000 0.397 80 P HA -0.217 nan 4.420 nan 0.000 0.218 80 P C 0.474 177.976 177.300 0.336 0.000 1.154 80 P CA 1.594 64.881 63.100 0.312 0.000 0.872 80 P CB 0.314 32.094 31.700 0.135 0.000 0.790 81 E N -1.013 119.307 120.200 0.200 0.000 2.338 81 E HA -0.128 4.058 4.350 -0.273 0.000 0.197 81 E C 1.311 178.015 176.600 0.173 0.000 1.007 81 E CA 0.826 57.322 56.400 0.161 0.000 0.849 81 E CB -0.792 28.975 29.700 0.111 0.000 0.774 81 E HN 0.346 nan 8.360 nan 0.000 0.506 82 D N -0.126 120.360 120.400 0.144 0.000 2.347 82 D HA -0.042 4.434 4.640 -0.273 0.000 0.215 82 D C -0.329 175.970 176.300 -0.002 0.000 0.976 82 D CA 0.344 54.394 54.000 0.083 0.000 0.884 82 D CB -0.067 40.658 40.800 -0.124 0.000 0.915 82 D HN 0.150 nan 8.370 nan 0.000 0.526 83 F N 1.008 121.049 119.950 0.152 0.000 2.471 83 F HA 0.415 4.777 4.527 -0.275 0.000 0.365 83 F C 0.914 176.786 175.800 0.120 0.000 1.095 83 F CA -0.200 57.887 58.000 0.145 0.000 1.174 83 F CB 0.634 39.682 39.000 0.080 0.000 1.105 83 F HN -0.166 nan 8.300 nan 0.000 0.535 84 A N 3.388 126.355 122.820 0.245 0.000 2.438 84 A HA 0.674 4.830 4.320 -0.273 0.000 0.301 84 A C -1.642 175.947 177.584 0.009 0.000 1.101 84 A CA -0.945 51.111 52.037 0.032 0.000 0.621 84 A CB 0.871 19.743 19.000 -0.212 0.000 1.350 84 A HN 0.535 nan 8.150 nan 0.000 0.496 85 M N 0.794 120.297 119.600 -0.162 0.000 2.157 85 M HA 0.692 5.008 4.480 -0.273 0.000 0.354 85 M C -1.978 174.055 176.300 -0.444 0.000 1.170 85 M CA -0.188 54.994 55.300 -0.195 0.000 1.060 85 M CB 0.081 32.543 32.600 -0.230 0.000 1.615 85 M HN 0.460 nan 8.290 nan 0.000 0.460 86 Y N 4.652 124.858 120.300 -0.157 0.000 2.352 86 Y HA 0.554 4.940 4.550 -0.272 0.000 0.339 86 Y C -1.262 174.636 175.900 -0.003 0.000 0.992 86 Y CA -0.182 57.928 58.100 0.016 0.000 1.100 86 Y CB 1.157 39.716 38.460 0.166 0.000 1.192 86 Y HN 0.556 nan 8.280 nan 0.000 0.458 87 Y N 1.751 122.347 120.300 0.493 0.000 2.468 87 Y HA 0.548 4.995 4.550 -0.172 0.000 0.342 87 Y C 0.254 176.380 175.900 0.376 0.000 1.021 87 Y CA -1.804 56.548 58.100 0.421 0.000 1.079 87 Y CB 1.269 39.956 38.460 0.378 0.000 1.226 87 Y HN 0.737 nan 8.280 nan 0.000 0.460 88 c N 1.786 120.507 118.600 0.202 0.000 2.358 88 c HA 0.843 5.250 4.570 -0.273 0.000 0.354 88 c C -0.628 173.410 174.090 -0.087 0.000 1.183 88 c CA -0.613 55.516 56.329 -0.334 0.000 2.150 88 c CB 1.408 43.243 42.510 -1.125 0.000 2.361 88 c HN 0.878 nan 8.230 nan 0.000 0.535 89 Q N 1.502 121.146 119.800 -0.260 0.000 2.281 89 Q HA 0.372 4.548 4.340 -0.273 0.000 0.263 89 Q C -1.439 174.376 176.000 -0.308 0.000 0.989 89 Q CA -0.042 55.538 55.803 -0.372 0.000 0.852 89 Q CB 2.144 30.596 28.738 -0.476 0.000 1.337 89 Q HN 0.979 nan 8.270 nan 0.000 0.418 90 Q N 2.131 121.747 119.800 -0.305 0.000 2.293 90 Q HA 0.265 4.442 4.340 -0.273 0.000 0.251 90 Q C -0.553 175.367 176.000 -0.133 0.000 0.930 90 Q CA 0.297 55.963 55.803 -0.229 0.000 0.893 90 Q CB 0.573 29.187 28.738 -0.207 0.000 1.215 90 Q HN 0.751 nan 8.270 nan 0.000 0.425 91 H N -0.159 118.814 119.070 -0.162 0.000 2.637 91 H HA 0.395 4.785 4.556 -0.276 0.000 0.245 91 H C -0.103 175.121 175.328 -0.173 0.000 1.190 91 H CA -0.504 55.437 56.048 -0.177 0.000 0.934 91 H CB 0.030 29.717 29.762 -0.125 0.000 1.950 91 H HN 0.688 nan 8.280 nan 0.000 0.614 92 N N 0.491 119.070 118.700 -0.201 0.000 2.300 92 N HA -0.023 4.553 4.740 -0.273 0.000 0.179 92 N C -0.509 174.859 175.510 -0.237 0.000 1.016 92 N CA 0.988 53.944 53.050 -0.157 0.000 0.876 92 N CB 0.551 39.043 38.487 0.008 0.000 0.979 92 N HN 0.542 nan 8.380 nan 0.000 0.432 93 D N -2.297 117.926 120.400 -0.296 0.000 2.685 93 D HA 0.159 4.635 4.640 -0.273 0.000 0.236 93 D C -1.581 174.491 176.300 -0.379 0.000 1.233 93 D CA -0.536 53.273 54.000 -0.318 0.000 0.760 93 D CB 0.351 41.074 40.800 -0.127 0.000 1.410 93 D HN -0.114 nan 8.370 nan 0.000 0.439 94 Y N 1.400 121.688 120.300 -0.020 0.000 2.304 94 Y HA 0.386 4.767 4.550 -0.281 0.000 0.327 94 Y C -1.279 174.614 175.900 -0.011 0.000 1.209 94 Y CA -1.223 56.868 58.100 -0.016 0.000 1.299 94 Y CB 0.295 38.747 38.460 -0.013 0.000 1.249 94 Y HN 0.062 nan 8.280 nan 0.000 0.519 95 P HA 0.162 nan 4.420 nan 0.000 0.276 95 P C -0.848 176.503 177.300 0.085 0.000 1.230 95 P CA -0.223 62.983 63.100 0.178 0.000 0.776 95 P CB 0.966 32.730 31.700 0.106 0.000 0.888 96 L N 2.780 124.063 121.223 0.101 0.000 2.456 96 L HA 0.276 4.452 4.340 -0.273 0.000 0.272 96 L C 1.132 177.964 176.870 -0.064 0.000 1.189 96 L CA 0.372 55.178 54.840 -0.057 0.000 0.846 96 L CB -0.017 42.003 42.059 -0.065 0.000 1.111 96 L HN 0.535 nan 8.230 nan 0.000 0.475 97 T N -0.952 113.492 114.554 -0.183 0.000 2.909 97 T HA 0.673 4.859 4.350 -0.273 0.000 0.299 97 T C -0.769 173.794 174.700 -0.228 0.000 1.073 97 T CA -0.722 61.330 62.100 -0.080 0.000 0.999 97 T CB 1.505 70.363 68.868 -0.016 0.000 1.098 97 T HN 0.173 nan 8.240 nan 0.000 0.477 98 F N 0.341 120.262 119.950 -0.047 0.000 2.538 98 F HA 0.702 5.158 4.527 -0.119 0.000 0.325 98 F C 1.194 176.978 175.800 -0.026 0.000 1.066 98 F CA -0.708 57.260 58.000 -0.053 0.000 0.946 98 F CB 1.953 40.876 39.000 -0.130 0.000 1.199 98 F HN 1.013 nan 8.300 nan 0.000 0.473 99 G N 0.158 109.080 108.800 0.204 0.000 2.606 99 G HA2 0.395 4.191 3.960 -0.273 0.000 0.252 99 G HA3 0.395 4.191 3.960 -0.273 0.000 0.252 99 G C 0.516 175.575 174.900 0.265 0.000 1.206 99 G CA -0.093 45.123 45.100 0.193 0.000 0.861 99 G HN 0.897 nan 8.290 nan 0.000 0.561 100 A N -0.417 122.541 122.820 0.229 0.000 2.208 100 A HA 0.554 4.710 4.320 -0.273 0.000 0.209 100 A C 1.418 179.227 177.584 0.376 0.000 1.161 100 A CA 1.312 53.495 52.037 0.243 0.000 0.782 100 A CB -0.803 18.291 19.000 0.157 0.000 0.816 100 A HN 2.528 nan 8.150 nan 0.000 0.477 101 G N -2.449 106.591 108.800 0.400 0.000 2.587 101 G HA2 0.160 3.956 3.960 -0.273 0.000 0.686 101 G HA3 0.160 3.956 3.960 -0.273 0.000 0.686 101 G C -0.572 174.447 174.900 0.197 0.000 1.236 101 G CA -0.381 44.892 45.100 0.288 0.000 0.820 101 G HN 0.577 nan 8.290 nan 0.000 0.645 102 T N 1.373 116.029 114.554 0.169 0.000 2.847 102 T HA 0.512 4.698 4.350 -0.273 0.000 0.291 102 T C 0.029 174.835 174.700 0.176 0.000 0.998 102 T CA -0.552 61.657 62.100 0.181 0.000 0.967 102 T CB 1.506 70.490 68.868 0.194 0.000 0.954 102 T HN 0.677 nan 8.240 nan 0.000 0.441 103 K N 3.494 124.004 120.400 0.183 0.000 2.292 103 K HA 0.346 4.502 4.320 -0.273 0.000 0.290 103 K C -0.797 175.934 176.600 0.218 0.000 1.083 103 K CA -0.924 55.492 56.287 0.213 0.000 0.918 103 K CB -0.112 32.548 32.500 0.267 0.000 1.089 103 K HN 0.380 nan 8.250 nan 0.000 0.473 104 L N 4.554 125.925 121.223 0.247 0.000 2.288 104 L HA 0.331 4.507 4.340 -0.273 0.000 0.283 104 L C -0.301 176.805 176.870 0.395 0.000 1.072 104 L CA 0.153 55.130 54.840 0.227 0.000 0.862 104 L CB 0.396 42.559 42.059 0.173 0.000 1.245 104 L HN 0.725 nan 8.230 nan 0.000 0.432 105 E N 4.222 124.636 120.200 0.356 0.000 2.231 105 E HA 0.251 4.437 4.350 -0.273 0.000 0.277 105 E C -1.213 175.538 176.600 0.251 0.000 0.999 105 E CA -0.953 55.671 56.400 0.373 0.000 0.827 105 E CB 1.368 31.333 29.700 0.443 0.000 1.101 105 E HN 0.484 nan 8.360 nan 0.000 0.393 106 L N 4.642 125.774 121.223 -0.151 0.000 2.278 106 L HA 0.297 4.474 4.340 -0.273 0.000 0.287 106 L C -0.510 176.140 176.870 -0.367 0.000 1.072 106 L CA 0.103 54.446 54.840 -0.827 0.000 0.819 106 L CB 0.478 41.877 42.059 -1.099 0.000 1.176 106 L HN 0.604 nan 8.230 nan 0.000 0.435 107 K N 6.305 126.543 120.400 -0.270 0.000 2.312 107 K HA 0.386 4.542 4.320 -0.273 0.000 0.287 107 K C -0.212 176.179 176.600 -0.348 0.000 1.062 107 K CA -0.423 55.758 56.287 -0.176 0.000 0.934 107 K CB 0.665 33.178 32.500 0.021 0.000 1.027 107 K HN 0.865 nan 8.250 nan 0.000 0.478 108 R N 2.127 122.254 120.500 -0.622 0.000 2.905 108 R HA 0.622 4.798 4.340 -0.273 0.000 0.260 108 R C -1.110 174.999 176.300 -0.318 0.000 1.086 108 R CA -0.995 54.820 56.100 -0.475 0.000 0.978 108 R CB 0.829 30.788 30.300 -0.569 0.000 1.215 108 R HN 0.436 nan 8.270 nan 0.000 0.480 109 A N 1.303 124.043 122.820 -0.133 0.000 2.531 109 A HA 0.111 4.267 4.320 -0.273 0.000 0.236 109 A C -0.563 177.106 177.584 0.141 0.000 1.062 109 A CA -0.029 52.015 52.037 0.012 0.000 0.760 109 A CB -0.248 18.760 19.000 0.014 0.000 0.995 109 A HN 0.705 nan 8.150 nan 0.000 0.501 110 D N 0.640 121.187 120.400 0.244 0.000 2.525 110 D HA 0.402 4.878 4.640 -0.273 0.000 0.235 110 D C 0.203 176.674 176.300 0.285 0.000 1.137 110 D CA 1.703 55.914 54.000 0.352 0.000 0.868 110 D CB 0.735 41.689 40.800 0.258 0.000 1.180 110 D HN 0.781 nan 8.370 nan 0.000 0.465 111 A N 1.226 124.260 122.820 0.356 0.000 2.455 111 A HA 0.702 4.858 4.320 -0.273 0.000 0.300 111 A C -0.492 177.183 177.584 0.151 0.000 1.040 111 A CA -0.663 51.511 52.037 0.228 0.000 0.697 111 A CB 1.566 20.674 19.000 0.180 0.000 1.265 111 A HN 0.544 nan 8.150 nan 0.000 0.407 112 A N 3.112 125.975 122.820 0.072 0.000 2.351 112 A HA 0.769 4.925 4.320 -0.273 0.000 0.257 112 A C -2.324 175.234 177.584 -0.042 0.000 1.087 112 A CA -1.381 50.617 52.037 -0.064 0.000 0.798 112 A CB -0.285 18.721 19.000 0.011 0.000 1.033 112 A HN 0.594 nan 8.150 nan 0.000 0.488 113 P HA 0.244 nan 4.420 nan 0.000 0.274 113 P C -0.520 176.796 177.300 0.027 0.000 1.231 113 P CA -0.009 63.106 63.100 0.025 0.000 0.790 113 P CB 0.564 32.172 31.700 -0.153 0.000 0.951 114 T N 1.172 115.774 114.554 0.080 0.000 2.771 114 T HA 0.345 4.531 4.350 -0.273 0.000 0.291 114 T C 0.088 174.834 174.700 0.077 0.000 0.954 114 T CA -0.349 61.789 62.100 0.063 0.000 1.045 114 T CB 0.448 69.360 68.868 0.073 0.000 0.917 114 T HN 0.090 nan 8.240 nan 0.000 0.484 115 V N 3.213 123.149 119.914 0.037 0.000 2.459 115 V HA 0.607 4.563 4.120 -0.273 0.000 0.295 115 V C -0.018 176.090 176.094 0.022 0.000 1.029 115 V CA -0.662 61.655 62.300 0.028 0.000 0.874 115 V CB 1.895 33.693 31.823 -0.042 0.000 0.985 115 V HN 0.954 nan 8.190 nan 0.000 0.438 116 S N 4.533 120.267 115.700 0.058 0.000 2.538 116 S HA 0.688 4.994 4.470 -0.273 0.000 0.288 116 S C -0.683 173.798 174.600 -0.199 0.000 1.108 116 S CA -0.395 57.768 58.200 -0.063 0.000 0.971 116 S CB 1.912 65.180 63.200 0.112 0.000 1.041 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.747 123.068 120.570 -0.415 0.000 2.493 117 I HA 0.664 4.670 4.170 -0.273 0.000 0.298 117 I C -1.842 173.807 176.117 -0.781 0.000 0.998 117 I CA -0.999 60.112 61.300 -0.316 0.000 1.137 117 I CB 0.908 38.915 38.000 0.011 0.000 1.310 117 I HN 0.545 nan 8.210 nan 0.000 0.445 118 F N 6.609 126.535 119.950 -0.041 0.000 2.539 118 F HA 0.550 4.914 4.527 -0.273 0.000 0.318 118 F C -2.357 173.306 175.800 -0.228 0.000 1.135 118 F CA -2.215 55.684 58.000 -0.169 0.000 0.915 118 F CB 1.240 40.127 39.000 -0.188 0.000 1.176 118 F HN 0.238 nan 8.300 nan 0.000 0.440 119 P HA 0.261 nan 4.420 nan 0.000 0.274 119 P C -2.596 174.565 177.300 -0.231 0.000 1.256 119 P CA -1.345 61.463 63.100 -0.487 0.000 0.795 119 P CB 0.008 31.271 31.700 -0.728 0.000 1.038 120 P HA 0.054 nan 4.420 nan 0.000 0.269 120 P C -0.152 177.041 177.300 -0.180 0.000 1.209 120 P CA 0.042 62.970 63.100 -0.287 0.000 0.776 120 P CB 0.070 31.475 31.700 -0.492 0.000 0.876 121 S N 0.880 116.501 115.700 -0.132 0.000 2.593 121 S HA 0.103 4.409 4.470 -0.273 0.000 0.269 121 S C 1.298 175.855 174.600 -0.073 0.000 1.334 121 S CA -0.220 57.929 58.200 -0.084 0.000 1.015 121 S CB 0.252 63.411 63.200 -0.069 0.000 0.912 121 S HN 0.336 nan 8.310 nan 0.000 0.541 122 S N 1.636 117.309 115.700 -0.044 0.000 2.374 122 S HA -0.176 4.130 4.470 -0.273 0.000 0.227 122 S C 1.740 176.321 174.600 -0.032 0.000 1.037 122 S CA 1.920 60.103 58.200 -0.028 0.000 1.024 122 S CB -0.653 62.537 63.200 -0.016 0.000 0.861 122 S HN 0.855 nan 8.310 nan 0.000 0.456 123 E N 1.128 121.306 120.200 -0.036 0.000 2.038 123 E HA -0.181 4.005 4.350 -0.273 0.000 0.195 123 E C 2.247 178.822 176.600 -0.043 0.000 1.000 123 E CA 1.191 57.570 56.400 -0.034 0.000 0.803 123 E CB -0.212 29.467 29.700 -0.034 0.000 0.750 123 E HN 0.509 nan 8.360 nan 0.000 0.448 124 Q N 0.059 119.823 119.800 -0.061 0.000 2.119 124 Q HA -0.140 4.036 4.340 -0.273 0.000 0.201 124 Q C 2.142 178.099 176.000 -0.071 0.000 0.972 124 Q CA 0.926 56.685 55.803 -0.073 0.000 0.847 124 Q CB -0.010 28.667 28.738 -0.102 0.000 0.903 124 Q HN 0.287 nan 8.270 nan 0.000 0.433 125 L N -0.293 120.888 121.223 -0.070 0.000 2.046 125 L HA -0.193 3.983 4.340 -0.273 0.000 0.208 125 L C 2.481 179.337 176.870 -0.022 0.000 1.077 125 L CA 1.499 56.311 54.840 -0.047 0.000 0.747 125 L CB -0.648 41.396 42.059 -0.024 0.000 0.896 125 L HN 0.211 nan 8.230 nan 0.000 0.432 126 T N -0.846 113.696 114.554 -0.020 0.000 2.737 126 T HA -0.233 3.953 4.350 -0.273 0.000 0.269 126 T C 2.007 176.698 174.700 -0.015 0.000 1.040 126 T CA 1.829 63.921 62.100 -0.013 0.000 1.142 126 T CB -0.289 68.571 68.868 -0.013 0.000 0.861 126 T HN 0.532 nan 8.240 nan 0.000 0.456 127 S N 0.085 115.771 115.700 -0.023 0.000 2.561 127 S HA 0.253 4.559 4.470 -0.273 0.000 0.225 127 S C 1.753 176.340 174.600 -0.021 0.000 0.977 127 S CA 1.007 59.194 58.200 -0.023 0.000 0.926 127 S CB -0.286 62.897 63.200 -0.029 0.000 0.769 127 S HN 0.796 nan 8.310 nan 0.000 0.533 128 G N -0.705 108.082 108.800 -0.021 0.000 2.179 128 G HA2 -0.010 3.786 3.960 -0.273 0.000 0.220 128 G HA3 -0.010 3.786 3.960 -0.273 0.000 0.220 128 G C 0.290 175.176 174.900 -0.025 0.000 0.990 128 G CA -0.211 44.880 45.100 -0.015 0.000 0.646 128 G HN 1.160 nan 8.290 nan 0.000 0.517 129 G N -0.936 107.836 108.800 -0.047 0.000 2.511 129 G HA2 0.892 4.688 3.960 -0.273 0.000 0.318 129 G HA3 0.892 4.688 3.960 -0.273 0.000 0.318 129 G C -0.491 174.332 174.900 -0.128 0.000 1.210 129 G CA -0.108 44.949 45.100 -0.071 0.000 0.969 129 G HN 1.644 nan 8.290 nan 0.000 0.484 130 A N 0.465 123.181 122.820 -0.174 0.000 2.499 130 A HA 0.697 4.853 4.320 -0.273 0.000 0.280 130 A C -0.349 177.045 177.584 -0.315 0.000 1.135 130 A CA -0.437 51.395 52.037 -0.340 0.000 0.744 130 A CB 1.168 19.899 19.000 -0.449 0.000 1.213 130 A HN 0.671 nan 8.150 nan 0.000 0.434 131 S N 1.177 116.704 115.700 -0.289 0.000 2.433 131 S HA 0.564 4.870 4.470 -0.273 0.000 0.310 131 S C -0.026 174.426 174.600 -0.247 0.000 1.097 131 S CA -0.458 57.596 58.200 -0.243 0.000 1.103 131 S CB 1.287 64.386 63.200 -0.169 0.000 0.992 131 S HN 0.629 nan 8.310 nan 0.000 0.469 132 V N 3.874 123.638 119.914 -0.249 0.000 2.472 132 V HA 0.567 4.523 4.120 -0.273 0.000 0.290 132 V C -0.202 175.888 176.094 -0.008 0.000 1.037 132 V CA -0.658 61.591 62.300 -0.085 0.000 0.908 132 V CB 1.451 33.253 31.823 -0.034 0.000 0.985 132 V HN 0.618 nan 8.190 nan 0.000 0.454 133 V N 3.174 123.191 119.914 0.172 0.000 2.588 133 V HA 0.465 4.421 4.120 -0.273 0.000 0.304 133 V C -0.440 175.799 176.094 0.242 0.000 1.042 133 V CA -0.367 62.010 62.300 0.127 0.000 0.877 133 V CB 1.930 33.661 31.823 -0.152 0.000 0.996 133 V HN 1.018 nan 8.190 nan 0.000 0.425 134 c N 5.145 123.875 118.600 0.216 0.000 2.408 134 c HA 0.706 5.112 4.570 -0.273 0.000 0.321 134 c C -0.542 173.574 174.090 0.044 0.000 1.245 134 c CA -0.799 55.576 56.329 0.077 0.000 1.523 134 c CB 0.860 43.341 42.510 -0.048 0.000 2.178 134 c HN 0.666 nan 8.230 nan 0.000 0.488 135 F N 3.466 123.552 119.950 0.226 0.000 2.421 135 F HA 0.686 5.048 4.527 -0.274 0.000 0.337 135 F C -0.064 175.792 175.800 0.093 0.000 1.105 135 F CA -1.111 56.982 58.000 0.155 0.000 1.049 135 F CB 0.993 40.111 39.000 0.196 0.000 1.139 135 F HN 0.218 nan 8.300 nan 0.000 0.479 136 L N 4.598 125.999 121.223 0.297 0.000 2.345 136 L HA 0.447 4.623 4.340 -0.273 0.000 0.274 136 L C -0.662 176.414 176.870 0.344 0.000 0.999 136 L CA -0.351 54.612 54.840 0.205 0.000 0.849 136 L CB 0.875 42.950 42.059 0.027 0.000 1.220 136 L HN 0.398 nan 8.230 nan 0.000 0.422 137 N N 2.267 121.131 118.700 0.273 0.000 2.362 137 N HA 0.414 4.990 4.740 -0.273 0.000 0.298 137 N C -0.445 175.181 175.510 0.193 0.000 1.048 137 N CA -0.808 52.358 53.050 0.194 0.000 0.858 137 N CB 1.486 40.028 38.487 0.092 0.000 1.218 137 N HN 0.472 nan 8.380 nan 0.000 0.488 138 N N -0.136 118.614 118.700 0.083 0.000 2.771 138 N HA -0.187 4.389 4.740 -0.273 0.000 0.249 138 N C -1.359 174.227 175.510 0.127 0.000 1.069 138 N CA 0.556 53.631 53.050 0.041 0.000 0.688 138 N CB -1.598 36.915 38.487 0.042 0.000 0.928 138 N HN 0.505 nan 8.380 nan 0.000 0.551 139 F N -1.947 118.055 119.950 0.086 0.000 2.594 139 F HA 0.865 5.228 4.527 -0.273 0.000 0.335 139 F C -0.363 175.605 175.800 0.280 0.000 1.058 139 F CA -1.379 56.653 58.000 0.054 0.000 0.981 139 F CB 1.322 40.206 39.000 -0.193 0.000 1.289 139 F HN -0.001 nan 8.300 nan 0.000 0.490 140 Y N 1.698 122.252 120.300 0.423 0.000 2.474 140 Y HA 0.461 4.846 4.550 -0.275 0.000 0.326 140 Y C -2.957 173.269 175.900 0.543 0.000 1.160 140 Y CA -2.121 56.241 58.100 0.437 0.000 1.056 140 Y CB 2.254 40.858 38.460 0.239 0.000 1.330 140 Y HN 0.508 nan 8.280 nan 0.000 0.447 141 P HA 0.107 nan 4.420 nan 0.000 0.286 141 P C -0.083 177.196 177.300 -0.035 0.000 1.293 141 P CA -0.076 62.545 63.100 -0.797 0.000 0.770 141 P CB 1.183 32.526 31.700 -0.595 0.000 1.206 142 K N -0.579 119.644 120.400 -0.295 0.000 2.217 142 K HA -0.037 4.119 4.320 -0.273 0.000 0.202 142 K C 0.068 176.742 176.600 0.123 0.000 1.051 142 K CA 0.639 56.754 56.287 -0.285 0.000 0.952 142 K CB -0.232 31.598 32.500 -1.116 0.000 0.736 142 K HN 0.438 nan 8.250 nan 0.000 0.453 143 D N 1.359 121.736 120.400 -0.038 0.000 2.493 143 D HA 0.022 4.498 4.640 -0.273 0.000 0.240 143 D C -0.090 176.290 176.300 0.135 0.000 1.142 143 D CA 0.764 54.764 54.000 0.000 0.000 0.872 143 D CB 1.018 41.758 40.800 -0.099 0.000 1.173 143 D HN 0.188 nan 8.370 nan 0.000 0.467 144 I N 1.267 121.935 120.570 0.163 0.000 2.828 144 I HA 0.151 4.157 4.170 -0.273 0.000 0.295 144 I C -1.812 174.361 176.117 0.094 0.000 1.459 144 I CA -0.728 60.632 61.300 0.100 0.000 1.015 144 I CB 2.541 40.503 38.000 -0.064 0.000 1.345 144 I HN 0.151 nan 8.210 nan 0.000 0.449 145 N N 4.794 123.506 118.700 0.020 0.000 2.342 145 N HA 0.658 5.234 4.740 -0.273 0.000 0.293 145 N C -1.849 173.637 175.510 -0.040 0.000 1.026 145 N CA -0.352 52.709 53.050 0.020 0.000 0.857 145 N CB 2.029 40.522 38.487 0.009 0.000 1.256 145 N HN 0.293 nan 8.380 nan 0.000 0.484 146 V N 3.471 123.361 119.914 -0.039 0.000 2.417 146 V HA 0.476 4.432 4.120 -0.273 0.000 0.291 146 V C -0.357 175.676 176.094 -0.101 0.000 1.024 146 V CA -0.708 61.515 62.300 -0.128 0.000 0.861 146 V CB 1.188 32.913 31.823 -0.163 0.000 0.985 146 V HN 0.628 nan 8.190 nan 0.000 0.436 147 K N 3.461 123.758 120.400 -0.171 0.000 2.259 147 K HA 0.609 4.765 4.320 -0.273 0.000 0.249 147 K C -1.617 174.851 176.600 -0.220 0.000 0.942 147 K CA -0.560 55.667 56.287 -0.100 0.000 0.816 147 K CB 2.184 34.661 32.500 -0.039 0.000 1.155 147 K HN 0.512 nan 8.250 nan 0.000 0.428 148 W N 1.797 123.090 121.300 -0.011 0.000 2.529 148 W HA 0.389 4.884 4.660 -0.275 0.000 0.321 148 W C -0.262 176.237 176.519 -0.033 0.000 1.047 148 W CA -0.491 56.850 57.345 -0.007 0.000 1.216 148 W CB 1.638 31.110 29.460 0.020 0.000 1.357 148 W HN 0.255 nan 8.180 nan 0.000 0.489 149 K N 4.033 124.539 120.400 0.177 0.000 2.345 149 K HA 0.570 4.726 4.320 -0.273 0.000 0.255 149 K C -0.909 175.666 176.600 -0.042 0.000 0.934 149 K CA -0.749 55.559 56.287 0.034 0.000 0.801 149 K CB 1.868 34.344 32.500 -0.041 0.000 1.137 149 K HN 0.356 nan 8.250 nan 0.000 0.424 150 I N 3.127 123.597 120.570 -0.166 0.000 2.354 150 I HA 0.108 4.114 4.170 -0.273 0.000 0.286 150 I C -0.526 175.345 176.117 -0.409 0.000 1.007 150 I CA -0.419 60.625 61.300 -0.426 0.000 1.167 150 I CB 1.398 39.144 38.000 -0.425 0.000 1.320 150 I HN 0.668 nan 8.210 nan 0.000 0.458 151 D N 5.408 125.576 120.400 -0.386 0.000 2.751 151 D HA -0.198 4.278 4.640 -0.273 0.000 0.233 151 D C 1.182 177.374 176.300 -0.179 0.000 1.149 151 D CA 1.731 55.582 54.000 -0.248 0.000 0.682 151 D CB -0.945 39.728 40.800 -0.212 0.000 1.068 151 D HN 1.123 nan 8.370 nan 0.000 0.429 152 G N -1.180 107.524 108.800 -0.161 0.000 2.205 152 G HA2 -0.306 3.490 3.960 -0.273 0.000 0.261 152 G HA3 -0.306 3.490 3.960 -0.273 0.000 0.261 152 G C 0.345 175.187 174.900 -0.098 0.000 0.980 152 G CA 0.687 45.720 45.100 -0.111 0.000 0.632 152 G HN 0.954 nan 8.290 nan 0.000 0.533 153 S N 0.339 115.964 115.700 -0.125 0.000 2.442 153 S HA 0.512 4.818 4.470 -0.273 0.000 0.297 153 S C 0.195 174.751 174.600 -0.073 0.000 1.131 153 S CA -0.283 57.857 58.200 -0.101 0.000 1.092 153 S CB 1.146 64.269 63.200 -0.128 0.000 0.998 153 S HN 0.366 nan 8.310 nan 0.000 0.478 154 E N 2.344 122.523 120.200 -0.035 0.000 2.465 154 E HA 0.013 4.200 4.350 -0.273 0.000 0.260 154 E C -0.170 176.440 176.600 0.017 0.000 0.980 154 E CA 0.058 56.461 56.400 0.004 0.000 0.927 154 E CB 0.426 30.131 29.700 0.007 0.000 0.934 154 E HN 0.417 nan 8.360 nan 0.000 0.459 155 R N 3.115 123.655 120.500 0.068 0.000 2.246 155 R HA 0.110 4.286 4.340 -0.273 0.000 0.332 155 R C -0.593 175.761 176.300 0.090 0.000 0.974 155 R CA 0.007 56.147 56.100 0.068 0.000 0.837 155 R CB 0.648 31.003 30.300 0.091 0.000 1.145 155 R HN 0.461 nan 8.270 nan 0.000 0.467 156 Q N 2.899 122.731 119.800 0.054 0.000 2.263 156 Q HA 0.299 4.475 4.340 -0.273 0.000 0.337 156 Q C -0.735 175.287 176.000 0.036 0.000 0.906 156 Q CA -0.392 55.445 55.803 0.057 0.000 1.124 156 Q CB 0.667 29.433 28.738 0.047 0.000 1.255 156 Q HN 0.432 nan 8.270 nan 0.000 0.435 157 N N -0.582 118.129 118.700 0.019 0.000 2.455 157 N HA 0.251 4.827 4.740 -0.273 0.000 0.285 157 N C -0.013 175.482 175.510 -0.024 0.000 1.080 157 N CA 0.638 53.691 53.050 0.005 0.000 0.932 157 N CB 1.811 40.302 38.487 0.008 0.000 1.610 157 N HN 0.294 nan 8.380 nan 0.000 0.493 158 G N 1.084 109.867 108.800 -0.029 0.000 2.157 158 G HA2 -0.223 3.573 3.960 -0.273 0.000 0.248 158 G HA3 -0.223 3.573 3.960 -0.273 0.000 0.248 158 G C -0.276 174.560 174.900 -0.107 0.000 0.979 158 G CA 0.386 45.449 45.100 -0.062 0.000 0.650 158 G HN 0.544 nan 8.290 nan 0.000 0.529 159 V N 1.377 121.245 119.914 -0.075 0.000 2.498 159 V HA 0.642 4.598 4.120 -0.273 0.000 0.279 159 V C 0.675 176.772 176.094 0.006 0.000 1.048 159 V CA -0.215 62.041 62.300 -0.074 0.000 0.967 159 V CB 1.558 33.406 31.823 0.041 0.000 0.988 159 V HN 0.310 nan 8.190 nan 0.000 0.473 160 L N 5.347 126.574 121.223 0.008 0.000 2.362 160 L HA 0.610 4.786 4.340 -0.273 0.000 0.275 160 L C -0.475 176.433 176.870 0.063 0.000 0.998 160 L CA -0.535 54.334 54.840 0.047 0.000 0.820 160 L CB 1.995 44.071 42.059 0.028 0.000 1.270 160 L HN 0.566 nan 8.230 nan 0.000 0.415 161 N N 1.306 120.054 118.700 0.080 0.000 2.319 161 N HA 0.576 5.152 4.740 -0.273 0.000 0.305 161 N C -1.151 174.380 175.510 0.035 0.000 1.103 161 N CA -0.472 52.565 53.050 -0.021 0.000 0.815 161 N CB 2.326 40.733 38.487 -0.134 0.000 1.288 161 N HN 0.444 nan 8.380 nan 0.000 0.493 162 S N 0.772 116.431 115.700 -0.068 0.000 2.546 162 S HA 0.586 4.892 4.470 -0.273 0.000 0.272 162 S C -1.749 172.923 174.600 0.121 0.000 1.140 162 S CA -0.736 57.552 58.200 0.147 0.000 0.920 162 S CB 0.736 64.013 63.200 0.128 0.000 1.083 162 S HN 0.434 nan 8.310 nan 0.000 0.476 163 W N 2.855 124.225 121.300 0.116 0.000 2.689 163 W HA 0.368 4.865 4.660 -0.272 0.000 0.340 163 W C 0.618 177.204 176.519 0.112 0.000 1.060 163 W CA -0.876 56.547 57.345 0.130 0.000 1.218 163 W CB 1.892 31.420 29.460 0.114 0.000 1.410 163 W HN 0.798 nan 8.180 nan 0.000 0.528 164 T N -1.164 113.583 114.554 0.321 0.000 2.788 164 T HA 0.119 4.305 4.350 -0.273 0.000 0.287 164 T C 0.090 174.953 174.700 0.272 0.000 1.007 164 T CA -0.580 61.647 62.100 0.212 0.000 1.005 164 T CB 1.117 70.045 68.868 0.100 0.000 1.012 164 T HN 0.169 nan 8.240 nan 0.000 0.530 165 D N 0.709 121.208 120.400 0.165 0.000 2.360 165 D HA 0.096 4.572 4.640 -0.273 0.000 0.242 165 D C 0.450 176.743 176.300 -0.010 0.000 1.184 165 D CA -0.151 53.939 54.000 0.151 0.000 0.930 165 D CB 0.460 41.315 40.800 0.091 0.000 1.161 165 D HN 0.689 nan 8.370 nan 0.000 0.447 166 Q N 0.968 120.679 119.800 -0.148 0.000 2.283 166 Q HA -0.087 4.089 4.340 -0.273 0.000 0.301 166 Q C -0.215 175.620 176.000 -0.275 0.000 1.063 166 Q CA 0.296 55.773 55.803 -0.543 0.000 0.952 166 Q CB 0.544 29.046 28.738 -0.394 0.000 1.166 166 Q HN 0.324 nan 8.270 nan 0.000 0.381 167 D N 2.021 122.247 120.400 -0.291 0.000 2.348 167 D HA -0.023 4.453 4.640 -0.273 0.000 0.253 167 D C 0.736 176.958 176.300 -0.131 0.000 1.161 167 D CA 0.356 54.257 54.000 -0.165 0.000 0.876 167 D CB 1.050 41.761 40.800 -0.149 0.000 1.160 167 D HN 0.746 nan 8.370 nan 0.000 0.459 168 S N 4.290 119.941 115.700 -0.081 0.000 2.392 168 S HA -0.258 4.048 4.470 -0.273 0.000 0.232 168 S C 1.506 176.070 174.600 -0.059 0.000 1.041 168 S CA 1.115 59.284 58.200 -0.052 0.000 1.026 168 S CB 0.005 63.188 63.200 -0.029 0.000 0.845 168 S HN 0.559 nan 8.310 nan 0.000 0.465 169 K N 1.092 121.453 120.400 -0.065 0.000 2.108 169 K HA 0.031 4.187 4.320 -0.273 0.000 0.204 169 K C 1.582 178.136 176.600 -0.077 0.000 1.036 169 K CA 1.195 57.446 56.287 -0.060 0.000 0.965 169 K CB -0.125 32.347 32.500 -0.047 0.000 0.804 169 K HN 0.562 nan 8.250 nan 0.000 0.454 170 D N -1.116 119.229 120.400 -0.091 0.000 2.398 170 D HA 0.077 4.553 4.640 -0.273 0.000 0.210 170 D C -0.042 176.177 176.300 -0.136 0.000 1.094 170 D CA 0.024 53.966 54.000 -0.096 0.000 0.839 170 D CB 0.662 41.421 40.800 -0.070 0.000 0.963 170 D HN -0.075 nan 8.370 nan 0.000 0.506 171 S N -0.984 114.613 115.700 -0.172 0.000 3.261 171 S HA -0.184 4.122 4.470 -0.273 0.000 0.287 171 S C 0.585 175.049 174.600 -0.227 0.000 1.281 171 S CA 1.074 59.135 58.200 -0.233 0.000 1.053 171 S CB -2.449 60.578 63.200 -0.289 0.000 1.251 171 S HN 0.856 nan 8.310 nan 0.000 0.659 172 T N -0.994 113.443 114.554 -0.194 0.000 2.881 172 T HA 0.704 4.890 4.350 -0.273 0.000 0.278 172 T C -0.122 174.324 174.700 -0.425 0.000 0.982 172 T CA -0.501 61.511 62.100 -0.145 0.000 0.989 172 T CB 0.812 69.638 68.868 -0.070 0.000 1.058 172 T HN 0.185 nan 8.240 nan 0.000 0.529 173 Y N -0.623 119.518 120.300 -0.263 0.000 2.567 173 Y HA 0.645 5.029 4.550 -0.276 0.000 0.333 173 Y C 0.660 176.187 175.900 -0.621 0.000 1.106 173 Y CA -0.809 57.051 58.100 -0.400 0.000 1.157 173 Y CB 2.350 40.549 38.460 -0.434 0.000 1.277 173 Y HN 0.757 nan 8.280 nan 0.000 0.490 174 S N 2.459 118.073 115.700 -0.144 0.000 2.595 174 S HA 0.794 5.100 4.470 -0.273 0.000 0.281 174 S C -1.036 173.624 174.600 0.100 0.000 1.117 174 S CA -0.984 57.199 58.200 -0.028 0.000 0.873 174 S CB 1.785 64.975 63.200 -0.016 0.000 1.108 174 S HN 0.634 nan 8.310 nan 0.000 0.477 175 M N 0.179 119.868 119.600 0.150 0.000 2.622 175 M HA 0.754 5.070 4.480 -0.273 0.000 0.276 175 M C -1.217 175.125 176.300 0.070 0.000 1.265 175 M CA -0.729 54.530 55.300 -0.067 0.000 0.850 175 M CB 2.096 34.317 32.600 -0.632 0.000 1.720 175 M HN 0.558 nan 8.290 nan 0.000 0.465 176 S N 0.894 116.630 115.700 0.060 0.000 2.501 176 S HA 0.747 5.053 4.470 -0.273 0.000 0.301 176 S C -0.728 173.893 174.600 0.036 0.000 1.096 176 S CA -0.639 57.678 58.200 0.194 0.000 1.063 176 S CB 1.829 65.225 63.200 0.326 0.000 1.042 176 S HN 0.776 nan 8.310 nan 0.000 0.494 177 S N 1.198 116.968 115.700 0.116 0.000 2.519 177 S HA 0.709 5.015 4.470 -0.273 0.000 0.309 177 S C -1.136 173.643 174.600 0.299 0.000 1.100 177 S CA -0.441 57.883 58.200 0.208 0.000 1.059 177 S CB 1.094 64.473 63.200 0.298 0.000 1.008 177 S HN 0.825 nan 8.310 nan 0.000 0.478 178 T N 4.909 119.546 114.554 0.138 0.000 2.890 178 T HA 0.399 4.585 4.350 -0.273 0.000 0.295 178 T C -1.179 173.362 174.700 -0.265 0.000 0.993 178 T CA -0.414 61.664 62.100 -0.037 0.000 0.979 178 T CB 1.085 69.929 68.868 -0.040 0.000 0.967 178 T HN 0.500 nan 8.240 nan 0.000 0.441 179 L N 4.040 124.886 121.223 -0.629 0.000 2.257 179 L HA 0.677 4.853 4.340 -0.273 0.000 0.290 179 L C 0.089 176.713 176.870 -0.410 0.000 1.044 179 L CA 0.128 54.530 54.840 -0.731 0.000 0.810 179 L CB 1.100 42.361 42.059 -1.330 0.000 1.193 179 L HN 0.646 nan 8.230 nan 0.000 0.425 180 T N 6.403 120.802 114.554 -0.259 0.000 2.792 180 T HA 0.700 4.886 4.350 -0.273 0.000 0.280 180 T C -0.658 173.969 174.700 -0.123 0.000 0.990 180 T CA -0.459 61.535 62.100 -0.176 0.000 0.960 180 T CB 0.278 69.070 68.868 -0.127 0.000 0.939 180 T HN 0.547 nan 8.240 nan 0.000 0.439 181 L N 3.325 124.488 121.223 -0.101 0.000 2.327 181 L HA 0.619 4.795 4.340 -0.273 0.000 0.258 181 L C 0.843 177.696 176.870 -0.028 0.000 1.024 181 L CA -1.444 53.377 54.840 -0.031 0.000 0.825 181 L CB 2.364 44.442 42.059 0.033 0.000 1.386 181 L HN 0.734 nan 8.230 nan 0.000 0.417 182 T N -3.045 111.515 114.554 0.010 0.000 2.860 182 T HA 0.099 4.285 4.350 -0.273 0.000 0.299 182 T C 0.890 175.620 174.700 0.050 0.000 1.045 182 T CA -0.421 61.688 62.100 0.015 0.000 1.071 182 T CB 1.375 70.256 68.868 0.023 0.000 0.985 182 T HN 0.710 nan 8.240 nan 0.000 0.537 183 K N 0.574 120.998 120.400 0.039 0.000 2.020 183 K HA -0.209 3.947 4.320 -0.273 0.000 0.212 183 K C 1.546 178.220 176.600 0.123 0.000 1.050 183 K CA 2.155 58.490 56.287 0.082 0.000 0.929 183 K CB -0.405 32.123 32.500 0.045 0.000 0.714 183 K HN 0.665 nan 8.250 nan 0.000 0.443 184 D N 0.519 120.962 120.400 0.072 0.000 2.106 184 D HA -0.205 4.271 4.640 -0.273 0.000 0.191 184 D C 1.820 178.156 176.300 0.060 0.000 0.997 184 D CA 1.276 55.307 54.000 0.052 0.000 0.834 184 D CB -0.275 40.542 40.800 0.029 0.000 0.956 184 D HN 0.386 nan 8.370 nan 0.000 0.448 185 E N -0.742 119.507 120.200 0.081 0.000 2.049 185 E HA -0.268 3.919 4.350 -0.273 0.000 0.198 185 E C 2.178 178.895 176.600 0.195 0.000 1.007 185 E CA 1.014 57.483 56.400 0.114 0.000 0.809 185 E CB -0.263 29.506 29.700 0.116 0.000 0.749 185 E HN 0.336 nan 8.360 nan 0.000 0.450 186 Y N 1.465 121.816 120.300 0.086 0.000 2.165 186 Y HA -0.192 4.194 4.550 -0.273 0.000 0.286 186 Y C 1.632 177.633 175.900 0.169 0.000 1.155 186 Y CA 2.098 60.272 58.100 0.124 0.000 1.164 186 Y CB -0.016 38.431 38.460 -0.022 0.000 0.978 186 Y HN 0.096 nan 8.280 nan 0.000 0.513 187 E N -0.457 119.771 120.200 0.046 0.000 2.502 187 E HA -0.035 4.151 4.350 -0.273 0.000 0.194 187 E C 1.602 178.141 176.600 -0.102 0.000 1.062 187 E CA 0.015 56.376 56.400 -0.065 0.000 0.867 187 E CB 0.029 29.738 29.700 0.015 0.000 0.888 187 E HN 0.443 nan 8.360 nan 0.000 0.510 188 R N 0.255 120.668 120.500 -0.146 0.000 2.359 188 R HA 0.111 4.288 4.340 -0.273 0.000 0.231 188 R C 0.050 175.993 176.300 -0.595 0.000 0.913 188 R CA 0.266 56.164 56.100 -0.336 0.000 1.075 188 R CB 0.364 30.430 30.300 -0.391 0.000 1.087 188 R HN 0.124 nan 8.270 nan 0.000 0.515 189 H N -2.282 116.757 119.070 -0.052 0.000 2.977 189 H HA 0.152 4.544 4.556 -0.273 0.000 0.350 189 H C -0.150 175.088 175.328 -0.151 0.000 1.238 189 H CA -0.732 55.238 56.048 -0.130 0.000 1.124 189 H CB 1.743 31.378 29.762 -0.211 0.000 1.866 189 H HN -0.165 nan 8.280 nan 0.000 0.550 190 N N -0.129 118.515 118.700 -0.093 0.000 2.646 190 N HA -0.059 4.517 4.740 -0.273 0.000 0.214 190 N C -0.169 175.246 175.510 -0.158 0.000 1.042 190 N CA 0.563 53.566 53.050 -0.077 0.000 0.925 190 N CB 0.544 38.997 38.487 -0.057 0.000 1.383 190 N HN 0.459 nan 8.380 nan 0.000 0.439 191 S N -0.494 115.012 115.700 -0.323 0.000 2.508 191 S HA 0.459 4.765 4.470 -0.273 0.000 0.284 191 S C -1.201 173.007 174.600 -0.654 0.000 1.192 191 S CA -0.575 57.418 58.200 -0.345 0.000 1.070 191 S CB 0.655 63.724 63.200 -0.217 0.000 1.004 191 S HN 0.213 nan 8.310 nan 0.000 0.493 192 Y N 0.873 120.912 120.300 -0.434 0.000 2.338 192 Y HA 0.513 4.899 4.550 -0.273 0.000 0.333 192 Y C 0.236 175.994 175.900 -0.237 0.000 0.968 192 Y CA -0.654 57.258 58.100 -0.313 0.000 1.123 192 Y CB 2.595 40.802 38.460 -0.423 0.000 1.165 192 Y HN 0.710 nan 8.280 nan 0.000 0.452 193 T N 2.849 117.432 114.554 0.048 0.000 2.881 193 T HA 0.442 4.628 4.350 -0.273 0.000 0.290 193 T C -0.918 173.653 174.700 -0.216 0.000 1.000 193 T CA -0.710 61.346 62.100 -0.073 0.000 0.978 193 T CB 0.502 69.309 68.868 -0.102 0.000 0.997 193 T HN 0.765 nan 8.240 nan 0.000 0.443 194 c N 2.334 120.631 118.600 -0.505 0.000 2.351 194 c HA 0.837 5.243 4.570 -0.273 0.000 0.326 194 c C -0.199 173.605 174.090 -0.476 0.000 1.272 194 c CA -0.837 54.946 56.329 -0.910 0.000 1.650 194 c CB 0.240 41.849 42.510 -1.502 0.000 2.257 194 c HN 0.995 nan 8.230 nan 0.000 0.505 195 E N 2.299 122.255 120.200 -0.406 0.000 2.191 195 E HA 0.619 4.805 4.350 -0.273 0.000 0.263 195 E C -0.801 175.668 176.600 -0.218 0.000 0.881 195 E CA -0.337 55.918 56.400 -0.242 0.000 0.757 195 E CB 1.775 31.369 29.700 -0.176 0.000 1.147 195 E HN 1.044 nan 8.360 nan 0.000 0.414 196 A N 3.598 126.311 122.820 -0.178 0.000 2.271 196 A HA 0.522 4.678 4.320 -0.273 0.000 0.317 196 A C -0.552 176.973 177.584 -0.099 0.000 1.245 196 A CA -0.513 51.429 52.037 -0.158 0.000 0.857 196 A CB 1.315 20.202 19.000 -0.189 0.000 1.175 196 A HN 0.529 nan 8.150 nan 0.000 0.512 197 T N 3.357 117.868 114.554 -0.070 0.000 2.770 197 T HA 0.512 4.698 4.350 -0.273 0.000 0.283 197 T C -0.641 174.063 174.700 0.007 0.000 0.988 197 T CA -0.148 61.934 62.100 -0.030 0.000 0.957 197 T CB 0.385 69.233 68.868 -0.035 0.000 0.930 197 T HN 0.723 nan 8.240 nan 0.000 0.443 198 H N 2.355 121.371 119.070 -0.089 0.000 2.851 198 H HA 0.264 4.655 4.556 -0.274 0.000 0.372 198 H C 0.713 176.020 175.328 -0.034 0.000 1.158 198 H CA -0.794 55.204 56.048 -0.084 0.000 1.159 198 H CB 1.872 31.554 29.762 -0.133 0.000 1.757 198 H HN 0.648 nan 8.280 nan 0.000 0.546 199 K N 0.946 121.044 120.400 -0.503 0.000 2.442 199 K HA -0.103 4.053 4.320 -0.273 0.000 0.198 199 K C 1.101 177.650 176.600 -0.085 0.000 1.044 199 K CA 1.888 58.025 56.287 -0.250 0.000 0.948 199 K CB -0.126 32.230 32.500 -0.241 0.000 0.762 199 K HN 0.504 nan 8.250 nan 0.000 0.472 200 T N -2.549 112.038 114.554 0.055 0.000 3.007 200 T HA -0.044 4.142 4.350 -0.273 0.000 0.270 200 T C 0.817 175.573 174.700 0.093 0.000 1.107 200 T CA 0.508 62.702 62.100 0.156 0.000 1.118 200 T CB 0.008 69.053 68.868 0.296 0.000 0.889 200 T HN 0.199 nan 8.240 nan 0.000 0.506 201 S N -0.176 115.565 115.700 0.068 0.000 2.537 201 S HA 0.453 4.759 4.470 -0.273 0.000 0.270 201 S C 0.921 175.529 174.600 0.013 0.000 1.142 201 S CA -0.113 58.108 58.200 0.036 0.000 0.870 201 S CB 1.625 64.846 63.200 0.035 0.000 1.112 201 S HN 0.359 nan 8.310 nan 0.000 0.466 202 T N 0.523 115.080 114.554 0.004 0.000 3.023 202 T HA 0.127 4.313 4.350 -0.273 0.000 0.266 202 T C 0.688 175.383 174.700 -0.008 0.000 1.093 202 T CA 0.432 62.529 62.100 -0.005 0.000 1.129 202 T CB -0.299 68.566 68.868 -0.005 0.000 0.899 202 T HN 0.405 nan 8.240 nan 0.000 0.491 203 S N 3.867 119.564 115.700 -0.005 0.000 2.455 203 S HA 0.374 4.680 4.470 -0.273 0.000 0.278 203 S C -2.366 172.224 174.600 -0.016 0.000 1.216 203 S CA -1.045 57.148 58.200 -0.012 0.000 1.055 203 S CB 0.577 63.772 63.200 -0.010 0.000 0.939 203 S HN 0.330 nan 8.310 nan 0.000 0.494 204 P HA 0.159 nan 4.420 nan 0.000 0.267 204 P C -0.528 176.742 177.300 -0.049 0.000 1.200 204 P CA -0.173 62.900 63.100 -0.044 0.000 0.772 204 P CB 0.312 31.976 31.700 -0.059 0.000 0.855 205 I N 1.931 122.464 120.570 -0.062 0.000 2.371 205 I HA 0.178 4.184 4.170 -0.273 0.000 0.290 205 I C -0.077 175.986 176.117 -0.090 0.000 1.028 205 I CA -0.371 60.890 61.300 -0.065 0.000 1.345 205 I CB 0.881 38.840 38.000 -0.067 0.000 1.407 205 I HN -0.027 nan 8.210 nan 0.000 0.501 206 V N 7.117 126.984 119.914 -0.079 0.000 2.448 206 V HA 0.493 4.449 4.120 -0.273 0.000 0.295 206 V C -0.146 175.896 176.094 -0.086 0.000 1.025 206 V CA -0.777 61.466 62.300 -0.095 0.000 0.859 206 V CB 1.697 33.475 31.823 -0.075 0.000 0.988 206 V HN 0.554 nan 8.190 nan 0.000 0.431 207 K N 2.872 123.207 120.400 -0.108 0.000 2.443 207 K HA 0.786 4.942 4.320 -0.273 0.000 0.252 207 K C -1.027 175.542 176.600 -0.051 0.000 0.933 207 K CA -0.429 55.814 56.287 -0.074 0.000 0.792 207 K CB 2.406 34.853 32.500 -0.088 0.000 1.185 207 K HN 0.712 nan 8.250 nan 0.000 0.425 208 S N 1.445 117.153 115.700 0.013 0.000 2.651 208 S HA 0.811 5.117 4.470 -0.273 0.000 0.279 208 S C -1.151 173.559 174.600 0.184 0.000 1.148 208 S CA -0.912 57.303 58.200 0.025 0.000 0.837 208 S CB 1.294 64.474 63.200 -0.034 0.000 1.138 208 S HN 0.541 nan 8.310 nan 0.000 0.478 209 F N -1.020 118.985 119.950 0.092 0.000 2.693 209 F HA 0.713 5.076 4.527 -0.274 0.000 0.309 209 F C -1.571 174.312 175.800 0.138 0.000 1.129 209 F CA -1.061 56.993 58.000 0.090 0.000 0.948 209 F CB 0.789 39.840 39.000 0.085 0.000 1.315 209 F HN 0.313 nan 8.300 nan 0.000 0.447 210 N N 1.720 120.575 118.700 0.258 0.000 2.419 210 N HA 0.370 4.946 4.740 -0.273 0.000 0.277 210 N C 0.681 176.391 175.510 0.334 0.000 1.006 210 N CA -0.718 52.438 53.050 0.178 0.000 0.923 210 N CB 2.031 40.578 38.487 0.101 0.000 1.140 210 N HN 0.787 nan 8.380 nan 0.000 0.488 211 R N 1.831 122.509 120.500 0.296 0.000 2.105 211 R HA 0.004 4.180 4.340 -0.273 0.000 0.239 211 R C 0.065 176.456 176.300 0.152 0.000 1.135 211 R CA 1.240 57.498 56.100 0.264 0.000 0.967 211 R CB 0.153 30.505 30.300 0.087 0.000 0.861 211 R HN 0.550 nan 8.270 nan 0.000 0.442 212 N N 0.188 118.949 118.700 0.101 0.000 2.251 212 N HA -0.059 4.517 4.740 -0.273 0.000 0.217 212 N C 0.486 176.033 175.510 0.062 0.000 1.124 212 N CA 0.094 53.183 53.050 0.065 0.000 0.843 212 N CB 0.868 39.375 38.487 0.033 0.000 1.024 212 N HN 0.428 nan 8.380 nan 0.000 0.501 213 E N 0.318 120.570 120.200 0.086 0.000 2.400 213 E HA 0.017 4.203 4.350 -0.273 0.000 0.195 213 E C 0.017 176.659 176.600 0.070 0.000 1.012 213 E CA 0.345 56.788 56.400 0.072 0.000 0.875 213 E CB 0.455 30.203 29.700 0.080 0.000 0.859 213 E HN 0.158 nan 8.360 nan 0.000 0.498 214 C N 0.000 119.352 119.300 0.087 0.000 2.653 214 C HA 0.000 4.296 4.460 -0.273 0.000 0.325 214 C CA 0.000 59.057 59.018 0.065 0.000 1.963 214 C CB 0.000 27.775 27.740 0.058 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568