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 2wlf_1_A DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.343 176.300 0.072 0.000 1.140 5 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 5 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 6 Y N -0.705 119.589 120.300 -0.010 0.000 2.721 6 Y HA 0.522 5.073 4.550 0.002 0.000 0.357 6 Y C -1.134 174.763 175.900 -0.006 0.000 1.183 6 Y CA -0.755 57.340 58.100 -0.009 0.000 1.231 6 Y CB 0.464 38.918 38.460 -0.010 0.000 1.390 6 Y HN 0.274 nan 8.280 nan 0.000 0.488 7 S N 2.850 118.702 115.700 0.253 0.000 2.532 7 S HA 0.363 4.834 4.470 0.002 0.000 0.318 7 S C -1.115 173.609 174.600 0.207 0.000 1.083 7 S CA -0.386 57.912 58.200 0.163 0.000 1.131 7 S CB 0.637 63.882 63.200 0.075 0.000 0.973 7 S HN 0.743 nan 8.310 nan 0.000 0.468 8 E N 3.590 123.947 120.200 0.262 0.000 2.183 8 E HA 0.381 4.733 4.350 0.002 0.000 0.271 8 E C -1.230 175.432 176.600 0.104 0.000 0.919 8 E CA -0.426 56.078 56.400 0.174 0.000 0.781 8 E CB 1.692 31.523 29.700 0.219 0.000 1.140 8 E HN 0.843 nan 8.360 nan 0.000 0.402 9 Q N 3.197 123.033 119.800 0.061 0.000 2.371 9 Q HA 0.552 4.893 4.340 0.002 0.000 0.244 9 Q C -1.025 174.993 176.000 0.030 0.000 0.882 9 Q CA -0.253 55.577 55.803 0.044 0.000 0.866 9 Q CB 0.975 29.736 28.738 0.038 0.000 1.399 9 Q HN 0.783 nan 8.270 nan 0.000 0.432 10 G N 2.467 111.284 108.800 0.028 0.000 2.350 10 G HA2 0.145 4.106 3.960 0.002 0.000 0.282 10 G HA3 0.145 4.106 3.960 0.002 0.000 0.282 10 G C -1.700 173.213 174.900 0.021 0.000 1.314 10 G CA -0.722 44.391 45.100 0.022 0.000 0.915 10 G HN 0.420 nan 8.290 nan 0.000 0.499 11 I N 1.735 122.315 120.570 0.018 0.000 2.331 11 I HA 0.362 4.533 4.170 0.002 0.000 0.292 11 I C 0.372 176.498 176.117 0.015 0.000 0.998 11 I CA -0.534 60.777 61.300 0.017 0.000 1.267 11 I CB 0.744 38.754 38.000 0.015 0.000 1.386 11 I HN 0.612 nan 8.210 nan 0.000 0.476 12 N N 4.059 122.769 118.700 0.016 0.000 2.738 12 N HA -0.197 4.544 4.740 0.002 0.000 0.249 12 N C -0.316 175.200 175.510 0.011 0.000 1.047 12 N CA 0.491 53.550 53.050 0.015 0.000 0.707 12 N CB -1.023 37.472 38.487 0.013 0.000 0.937 12 N HN 0.582 nan 8.380 nan 0.000 0.545 13 N N 0.296 119.001 118.700 0.008 0.000 2.518 13 N HA 0.310 5.051 4.740 0.002 0.000 0.283 13 N C -0.066 175.438 175.510 -0.011 0.000 1.119 13 N CA 0.274 53.320 53.050 -0.006 0.000 0.983 13 N CB 1.000 39.477 38.487 -0.017 0.000 1.139 13 N HN 0.020 nan 8.380 nan 0.000 0.465 14 T N 2.093 116.636 114.554 -0.018 0.000 2.815 14 T HA 0.504 4.855 4.350 0.002 0.000 0.289 14 T C 0.219 174.891 174.700 -0.046 0.000 1.000 14 T CA -0.425 61.667 62.100 -0.012 0.000 0.958 14 T CB 0.615 69.492 68.868 0.016 0.000 0.944 14 T HN 0.257 nan 8.240 nan 0.000 0.442 15 I N 3.977 124.496 120.570 -0.085 0.000 2.410 15 I HA 0.404 4.575 4.170 0.002 0.000 0.286 15 I C -0.338 175.733 176.117 -0.077 0.000 1.009 15 I CA -0.835 60.367 61.300 -0.164 0.000 1.111 15 I CB 1.416 39.142 38.000 -0.456 0.000 1.262 15 I HN 0.415 nan 8.210 nan 0.000 0.443 16 N N 8.623 127.295 118.700 -0.047 0.000 2.573 16 N HA 0.495 5.236 4.740 0.002 0.000 0.262 16 N C -1.410 174.011 175.510 -0.148 0.000 1.029 16 N CA -0.279 52.759 53.050 -0.021 0.000 0.882 16 N CB 0.986 39.539 38.487 0.109 0.000 1.204 16 N HN 0.493 nan 8.380 nan 0.000 0.519 17 I N 1.378 121.874 120.570 -0.123 0.000 2.410 17 I HA 0.208 4.379 4.170 0.002 0.000 0.286 17 I C 0.499 176.534 176.117 -0.136 0.000 1.009 17 I CA -0.881 60.316 61.300 -0.171 0.000 1.111 17 I CB 1.692 39.640 38.000 -0.087 0.000 1.262 17 I HN 0.389 nan 8.210 nan 0.000 0.443 18 S N 3.394 118.974 115.700 -0.199 0.000 2.552 18 S HA -0.027 4.444 4.470 0.002 0.000 0.289 18 S C 1.589 176.147 174.600 -0.071 0.000 1.304 18 S CA 0.166 58.292 58.200 -0.124 0.000 1.063 18 S CB 0.649 63.766 63.200 -0.139 0.000 0.848 18 S HN 0.812 nan 8.310 nan 0.000 0.499 19 T N 1.066 115.597 114.554 -0.038 0.000 3.025 19 T HA -0.101 4.251 4.350 0.002 0.000 0.270 19 T C 1.484 176.170 174.700 -0.023 0.000 1.126 19 T CA 1.370 63.456 62.100 -0.022 0.000 1.105 19 T CB -0.957 67.905 68.868 -0.009 0.000 0.884 19 T HN 0.796 nan 8.240 nan 0.000 0.522 20 T N -1.408 113.128 114.554 -0.031 0.000 3.144 20 T HA 0.348 4.699 4.350 0.002 0.000 0.249 20 T C 0.491 175.171 174.700 -0.034 0.000 1.089 20 T CA -0.578 61.507 62.100 -0.026 0.000 0.989 20 T CB -0.064 68.791 68.868 -0.022 0.000 0.992 20 T HN 0.207 nan 8.240 nan 0.000 0.540 21 S N 1.281 116.954 115.700 -0.045 0.000 2.501 21 S HA 0.680 5.151 4.470 0.002 0.000 0.301 21 S C -0.726 173.854 174.600 -0.033 0.000 1.096 21 S CA -0.757 57.413 58.200 -0.049 0.000 1.063 21 S CB 1.046 64.197 63.200 -0.082 0.000 1.042 21 S HN 0.200 nan 8.310 nan 0.000 0.494 22 L N 2.990 124.198 121.223 -0.025 0.000 2.292 22 L HA 0.417 4.758 4.340 0.002 0.000 0.284 22 L C 1.368 178.230 176.870 -0.012 0.000 1.065 22 L CA 0.294 55.126 54.840 -0.015 0.000 0.806 22 L CB 0.959 43.013 42.059 -0.009 0.000 1.175 22 L HN 0.871 nan 8.230 nan 0.000 0.431 23 T N -2.194 112.357 114.554 -0.005 0.000 3.252 23 T HA 0.243 4.594 4.350 0.002 0.000 0.286 23 T C 0.414 175.118 174.700 0.008 0.000 1.013 23 T CA -0.656 61.445 62.100 0.003 0.000 0.914 23 T CB -0.618 68.258 68.868 0.013 0.000 1.131 23 T HN 0.417 nan 8.240 nan 0.000 0.529 24 N N 2.737 121.440 118.700 0.005 0.000 2.217 24 N HA 0.171 4.912 4.740 0.002 0.000 0.268 24 N C 1.196 176.712 175.510 0.009 0.000 1.290 24 N CA 1.014 54.068 53.050 0.005 0.000 0.831 24 N CB 0.254 38.744 38.487 0.004 0.000 1.057 24 N HN 0.723 nan 8.380 nan 0.000 0.481 25 A N 1.319 124.143 122.820 0.008 0.000 2.861 25 A HA -0.204 4.117 4.320 0.002 0.000 0.261 25 A C 0.469 178.061 177.584 0.013 0.000 1.351 25 A CA 1.330 53.372 52.037 0.009 0.000 0.904 25 A CB -2.044 16.961 19.000 0.009 0.000 1.076 25 A HN 0.601 nan 8.150 nan 0.000 0.729 26 T N 0.976 115.540 114.554 0.017 0.000 2.829 26 T HA 0.520 4.871 4.350 0.002 0.000 0.282 26 T C -0.183 174.535 174.700 0.029 0.000 0.990 26 T CA -0.208 61.906 62.100 0.022 0.000 1.028 26 T CB 1.283 70.164 68.868 0.022 0.000 0.951 26 T HN 0.367 nan 8.240 nan 0.000 0.460 27 Q N 2.727 122.544 119.800 0.029 0.000 2.325 27 Q HA 0.470 4.811 4.340 0.002 0.000 0.262 27 Q C -1.370 174.656 176.000 0.043 0.000 0.968 27 Q CA -0.774 55.051 55.803 0.037 0.000 0.877 27 Q CB 1.313 30.067 28.738 0.026 0.000 1.253 27 Q HN 0.508 nan 8.270 nan 0.000 0.448 28 L N 3.385 124.650 121.223 0.070 0.000 2.319 28 L HA 0.567 4.908 4.340 0.002 0.000 0.281 28 L C -0.989 175.926 176.870 0.075 0.000 1.005 28 L CA 0.157 55.032 54.840 0.059 0.000 0.828 28 L CB 1.926 44.019 42.059 0.058 0.000 1.227 28 L HN 0.421 nan 8.230 nan 0.000 0.415 29 T N 4.555 119.130 114.554 0.034 0.000 2.812 29 T HA 0.666 5.017 4.350 0.002 0.000 0.282 29 T C -0.926 173.778 174.700 0.005 0.000 0.990 29 T CA -0.417 61.704 62.100 0.035 0.000 0.960 29 T CB 1.571 70.452 68.868 0.021 0.000 0.948 29 T HN 0.317 nan 8.240 nan 0.000 0.438 30 V N 5.159 125.080 119.914 0.012 0.000 2.443 30 V HA 0.535 4.656 4.120 0.002 0.000 0.293 30 V C -0.613 175.484 176.094 0.006 0.000 1.021 30 V CA -0.724 61.569 62.300 -0.011 0.000 0.848 30 V CB 1.261 33.060 31.823 -0.041 0.000 0.998 30 V HN 0.814 nan 8.190 nan 0.000 0.424 31 I N 4.474 125.043 120.570 -0.002 0.000 2.468 31 I HA 0.860 5.031 4.170 0.002 0.000 0.284 31 I C 0.538 176.658 176.117 0.004 0.000 1.038 31 I CA -0.133 61.171 61.300 0.006 0.000 1.083 31 I CB 1.672 39.675 38.000 0.006 0.000 1.223 31 I HN 0.847 nan 8.210 nan 0.000 0.443 32 G N 5.139 113.945 108.800 0.010 0.000 2.320 32 G HA2 0.011 3.972 3.960 0.002 0.000 0.274 32 G HA3 0.011 3.972 3.960 0.002 0.000 0.274 32 G C -1.981 172.926 174.900 0.011 0.000 1.324 32 G CA -0.844 44.263 45.100 0.011 0.000 0.957 32 G HN 0.428 nan 8.290 nan 0.000 0.481 33 N N 1.130 119.837 118.700 0.012 0.000 2.265 33 N HA 0.488 5.229 4.740 0.002 0.000 0.300 33 N C -0.033 175.483 175.510 0.010 0.000 1.148 33 N CA -0.421 52.636 53.050 0.012 0.000 0.772 33 N CB 1.474 39.969 38.487 0.013 0.000 1.434 33 N HN 0.694 nan 8.380 nan 0.000 0.481 34 N N 0.034 118.740 118.700 0.009 0.000 2.725 34 N HA -0.172 4.569 4.740 0.002 0.000 0.249 34 N C -0.972 174.543 175.510 0.009 0.000 1.103 34 N CA 0.638 53.694 53.050 0.010 0.000 0.707 34 N CB -1.310 37.184 38.487 0.011 0.000 1.043 34 N HN 0.585 nan 8.380 nan 0.000 0.553 35 N N 0.436 119.138 118.700 0.004 0.000 2.508 35 N HA 0.428 5.169 4.740 0.002 0.000 0.285 35 N C -0.284 175.225 175.510 -0.001 0.000 1.144 35 N CA 0.015 53.066 53.050 0.001 0.000 0.978 35 N CB 1.359 39.840 38.487 -0.009 0.000 1.180 35 N HN 0.017 nan 8.380 nan 0.000 0.484 36 S N 0.403 116.109 115.700 0.010 0.000 2.619 36 S HA 0.411 4.882 4.470 0.002 0.000 0.280 36 S C -0.728 173.896 174.600 0.039 0.000 1.150 36 S CA -0.702 57.513 58.200 0.025 0.000 0.978 36 S CB 1.685 64.913 63.200 0.046 0.000 1.041 36 S HN 0.221 nan 8.310 nan 0.000 0.485 37 V N 3.975 123.902 119.914 0.022 0.000 2.487 37 V HA 0.504 4.625 4.120 0.002 0.000 0.298 37 V C -1.373 174.763 176.094 0.070 0.000 1.028 37 V CA -0.649 61.661 62.300 0.017 0.000 0.860 37 V CB 1.387 33.162 31.823 -0.080 0.000 0.991 37 V HN 0.886 nan 8.190 nan 0.000 0.427 38 Y N 5.972 126.248 120.300 -0.040 0.000 2.338 38 Y HA 0.754 5.306 4.550 0.002 0.000 0.333 38 Y C -0.805 174.962 175.900 -0.222 0.000 0.968 38 Y CA -0.793 57.252 58.100 -0.092 0.000 1.123 38 Y CB 1.518 39.970 38.460 -0.013 0.000 1.165 38 Y HN 0.563 nan 8.280 nan 0.000 0.452 39 I N 6.413 126.485 120.570 -0.830 0.000 2.436 39 I HA 0.501 4.672 4.170 0.002 0.000 0.289 39 I C 0.630 176.201 176.117 -0.909 0.000 1.010 39 I CA -0.729 60.157 61.300 -0.690 0.000 1.098 39 I CB 1.797 39.588 38.000 -0.348 0.000 1.266 39 I HN 0.851 nan 8.210 nan 0.000 0.434 40 G N 4.533 112.925 108.800 -0.680 0.000 2.494 40 G HA2 0.232 4.193 3.960 0.002 0.000 0.270 40 G HA3 0.232 4.193 3.960 0.002 0.000 0.270 40 G C -0.309 174.461 174.900 -0.216 0.000 1.423 40 G CA -0.592 44.264 45.100 -0.407 0.000 1.055 40 G HN 0.676 nan 8.290 nan 0.000 0.536 41 N N 0.450 119.096 118.700 -0.089 0.000 2.530 41 N HA 0.187 4.928 4.740 0.002 0.000 0.277 41 N C -0.137 175.346 175.510 -0.045 0.000 1.168 41 N CA -0.348 52.668 53.050 -0.057 0.000 0.979 41 N CB 0.488 38.967 38.487 -0.015 0.000 1.141 41 N HN 0.484 nan 8.380 nan 0.000 0.459 42 N N -0.730 117.947 118.700 -0.039 0.000 2.735 42 N HA -0.181 4.560 4.740 0.002 0.000 0.248 42 N C -1.091 174.401 175.510 -0.030 0.000 1.083 42 N CA 0.468 53.502 53.050 -0.026 0.000 0.703 42 N CB -1.793 36.687 38.487 -0.012 0.000 1.005 42 N HN 0.366 nan 8.380 nan 0.000 0.550 43 C N 0.792 120.063 119.300 -0.049 0.000 2.459 43 C HA 0.398 4.859 4.460 0.002 0.000 0.374 43 C C 1.075 176.044 174.990 -0.034 0.000 1.241 43 C CA -0.478 58.511 59.018 -0.048 0.000 2.352 43 C CB 1.085 28.777 27.740 -0.080 0.000 2.490 43 C HN 0.155 nan 8.230 nan 0.000 0.583 44 K N 2.829 123.216 120.400 -0.022 0.000 2.575 44 K HA 0.432 4.753 4.320 0.002 0.000 0.236 44 K C -1.172 175.424 176.600 -0.006 0.000 0.976 44 K CA -0.237 56.042 56.287 -0.012 0.000 0.985 44 K CB 0.765 33.264 32.500 -0.002 0.000 1.198 44 K HN 0.438 nan 8.250 nan 0.000 0.464 45 I N 4.546 125.110 120.570 -0.010 0.000 2.361 45 I HA 0.147 4.318 4.170 0.002 0.000 0.282 45 I C 0.225 176.347 176.117 0.009 0.000 1.075 45 I CA -0.796 60.504 61.300 -0.000 0.000 1.205 45 I CB 0.240 38.233 38.000 -0.012 0.000 1.406 45 I HN 0.214 nan 8.210 nan 0.000 0.481 46 V N 1.690 121.616 119.914 0.019 0.000 2.815 46 V HA 0.637 4.758 4.120 0.002 0.000 0.314 46 V C 0.855 176.966 176.094 0.028 0.000 1.064 46 V CA -0.688 61.624 62.300 0.021 0.000 0.952 46 V CB 1.712 33.547 31.823 0.020 0.000 1.020 46 V HN 0.722 nan 8.190 nan 0.000 0.439 47 S N 1.097 116.811 115.700 0.022 0.000 3.477 47 S HA -0.167 4.304 4.470 0.002 0.000 0.357 47 S C 0.577 175.191 174.600 0.025 0.000 1.083 47 S CA 1.203 59.416 58.200 0.021 0.000 1.042 47 S CB -1.638 61.575 63.200 0.023 0.000 0.911 47 S HN 1.176 nan 8.310 nan 0.000 0.490 48 S N 1.114 116.829 115.700 0.027 0.000 2.664 48 S HA 0.673 5.144 4.470 0.002 0.000 0.304 48 S C 0.004 174.619 174.600 0.025 0.000 1.099 48 S CA -0.816 57.402 58.200 0.031 0.000 1.003 48 S CB 1.319 64.542 63.200 0.038 0.000 1.092 48 S HN 0.414 nan 8.310 nan 0.000 0.525 49 N N 1.651 120.366 118.700 0.025 0.000 2.577 49 N HA 0.378 5.119 4.740 0.002 0.000 0.275 49 N C -1.782 173.739 175.510 0.018 0.000 1.091 49 N CA -0.227 52.835 53.050 0.019 0.000 0.843 49 N CB 0.333 38.829 38.487 0.014 0.000 1.295 49 N HN 0.533 nan 8.380 nan 0.000 0.530 50 I N 2.486 123.065 120.570 0.016 0.000 2.354 50 I HA 0.367 4.538 4.170 0.002 0.000 0.286 50 I C 0.394 176.509 176.117 -0.004 0.000 1.007 50 I CA -0.674 60.631 61.300 0.008 0.000 1.167 50 I CB 1.331 39.336 38.000 0.008 0.000 1.320 50 I HN 0.170 nan 8.210 nan 0.000 0.458 51 R N 6.706 127.194 120.500 -0.019 0.000 2.343 51 R HA 0.585 4.926 4.340 0.002 0.000 0.320 51 R C -1.741 174.518 176.300 -0.069 0.000 0.956 51 R CA -0.751 55.325 56.100 -0.040 0.000 0.836 51 R CB 1.047 31.318 30.300 -0.048 0.000 1.151 51 R HN 0.454 nan 8.270 nan 0.000 0.450 52 L N 4.682 125.869 121.223 -0.060 0.000 2.295 52 L HA 0.391 4.732 4.340 0.002 0.000 0.281 52 L C -0.621 176.206 176.870 -0.073 0.000 1.018 52 L CA -0.284 54.514 54.840 -0.069 0.000 0.841 52 L CB 1.244 43.277 42.059 -0.042 0.000 1.218 52 L HN 0.446 nan 8.230 nan 0.000 0.424 53 K N 2.553 122.881 120.400 -0.120 0.000 2.507 53 K HA 0.837 5.159 4.320 0.002 0.000 0.253 53 K C -0.104 176.471 176.600 -0.041 0.000 0.969 53 K CA 0.138 56.373 56.287 -0.086 0.000 0.908 53 K CB 1.035 33.462 32.500 -0.121 0.000 1.127 53 K HN 0.651 nan 8.250 nan 0.000 0.437 54 G N 2.343 111.143 108.800 -0.001 0.000 2.278 54 G HA2 -0.010 3.951 3.960 0.002 0.000 0.265 54 G HA3 -0.010 3.951 3.960 0.002 0.000 0.265 54 G C -1.673 173.239 174.900 0.020 0.000 1.329 54 G CA -0.951 44.166 45.100 0.028 0.000 1.017 54 G HN 0.517 nan 8.290 nan 0.000 0.472 55 N N 0.513 119.229 118.700 0.027 0.000 2.292 55 N HA 0.493 5.234 4.740 0.002 0.000 0.303 55 N C -0.013 175.509 175.510 0.021 0.000 1.140 55 N CA -0.138 52.924 53.050 0.021 0.000 0.788 55 N CB 1.379 39.878 38.487 0.021 0.000 1.361 55 N HN 0.847 nan 8.380 nan 0.000 0.489 56 N N -0.612 118.098 118.700 0.017 0.000 2.735 56 N HA -0.188 4.553 4.740 0.002 0.000 0.248 56 N C -0.941 174.581 175.510 0.020 0.000 1.083 56 N CA 0.334 53.394 53.050 0.017 0.000 0.703 56 N CB -1.370 37.127 38.487 0.017 0.000 1.005 56 N HN 0.505 nan 8.380 nan 0.000 0.550 57 I N 0.359 120.940 120.570 0.019 0.000 2.488 57 I HA 0.377 4.548 4.170 0.002 0.000 0.299 57 I C 0.835 176.968 176.117 0.027 0.000 0.984 57 I CA -0.483 60.831 61.300 0.023 0.000 1.250 57 I CB 1.459 39.467 38.000 0.014 0.000 1.389 57 I HN 0.120 nan 8.210 nan 0.000 0.488 58 T N 3.829 118.406 114.554 0.039 0.000 2.861 58 T HA 0.697 5.048 4.350 0.002 0.000 0.287 58 T C -0.958 173.790 174.700 0.080 0.000 1.003 58 T CA -0.756 61.380 62.100 0.060 0.000 0.977 58 T CB 1.858 70.764 68.868 0.062 0.000 0.996 58 T HN 0.356 nan 8.240 nan 0.000 0.448 59 L N 3.236 124.521 121.223 0.103 0.000 2.376 59 L HA 0.823 5.164 4.340 0.002 0.000 0.275 59 L C -1.841 175.151 176.870 0.204 0.000 0.987 59 L CA -1.052 53.858 54.840 0.117 0.000 0.828 59 L CB 1.497 43.587 42.059 0.052 0.000 1.249 59 L HN 0.847 nan 8.230 nan 0.000 0.409 60 F N 6.453 126.448 119.950 0.074 0.000 2.499 60 F HA 0.703 5.231 4.527 0.002 0.000 0.333 60 F C -1.255 174.617 175.800 0.120 0.000 1.138 60 F CA -0.542 57.538 58.000 0.134 0.000 0.945 60 F CB 1.084 40.139 39.000 0.092 0.000 1.181 60 F HN 0.352 nan 8.300 nan 0.000 0.435 61 I N 6.298 126.651 120.570 -0.361 0.000 2.389 61 I HA 0.557 4.728 4.170 0.002 0.000 0.288 61 I C 0.233 176.066 176.117 -0.474 0.000 0.999 61 I CA -0.674 60.454 61.300 -0.287 0.000 1.129 61 I CB 1.610 39.510 38.000 -0.167 0.000 1.288 61 I HN 0.772 nan 8.210 nan 0.000 0.444 62 A N 5.194 127.861 122.820 -0.256 0.000 2.336 62 A HA 0.346 4.667 4.320 0.002 0.000 0.278 62 A C -0.248 177.300 177.584 -0.059 0.000 1.371 62 A CA -0.406 51.567 52.037 -0.107 0.000 0.842 62 A CB 0.225 19.309 19.000 0.140 0.000 1.363 62 A HN 0.633 nan 8.150 nan 0.000 0.517 63 D N 0.357 120.763 120.400 0.010 0.000 2.372 63 D HA 0.291 4.932 4.640 0.002 0.000 0.243 63 D C -0.364 175.936 176.300 0.000 0.000 1.121 63 D CA 0.628 54.627 54.000 -0.002 0.000 0.898 63 D CB 0.444 41.261 40.800 0.028 0.000 1.202 63 D HN 0.448 nan 8.370 nan 0.000 0.428 64 D N -0.474 119.920 120.400 -0.011 0.000 2.981 64 D HA -0.150 4.491 4.640 0.002 0.000 0.223 64 D C -0.564 175.737 176.300 0.002 0.000 1.151 64 D CA 0.410 54.410 54.000 -0.000 0.000 0.827 64 D CB -1.110 39.697 40.800 0.013 0.000 1.101 64 D HN 0.068 nan 8.370 nan 0.000 0.426 65 V N 0.864 120.771 119.914 -0.012 0.000 2.509 65 V HA 0.230 4.351 4.120 0.002 0.000 0.284 65 V C 0.625 176.713 176.094 -0.011 0.000 1.047 65 V CA -0.001 62.294 62.300 -0.008 0.000 0.952 65 V CB 1.857 33.669 31.823 -0.019 0.000 0.988 65 V HN -0.021 nan 8.190 nan 0.000 0.469 66 E N 5.574 125.772 120.200 -0.002 0.000 2.191 66 E HA 0.627 4.978 4.350 0.002 0.000 0.263 66 E C -1.262 175.343 176.600 0.008 0.000 0.881 66 E CA -0.472 55.928 56.400 0.001 0.000 0.757 66 E CB 2.621 32.323 29.700 0.003 0.000 1.147 66 E HN 0.496 nan 8.360 nan 0.000 0.414 67 I N 3.048 123.629 120.570 0.018 0.000 2.533 67 I HA 0.403 4.574 4.170 0.002 0.000 0.290 67 I C -0.736 175.413 176.117 0.053 0.000 1.056 67 I CA -0.692 60.633 61.300 0.042 0.000 1.057 67 I CB 1.995 40.021 38.000 0.044 0.000 1.240 67 I HN 0.426 nan 8.210 nan 0.000 0.423 68 M N 5.421 125.067 119.600 0.078 0.000 2.165 68 M HA 0.527 5.008 4.480 0.002 0.000 0.283 68 M C 0.299 176.663 176.300 0.105 0.000 0.978 68 M CA 0.029 55.378 55.300 0.082 0.000 0.948 68 M CB 1.578 34.230 32.600 0.087 0.000 1.599 68 M HN 0.816 nan 8.290 nan 0.000 0.450 69 G N 3.544 112.389 108.800 0.075 0.000 2.160 69 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 69 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 69 G C -0.683 174.243 174.900 0.044 0.000 1.022 69 G CA 0.195 45.327 45.100 0.053 0.000 0.741 69 G HN 0.743 nan 8.290 nan 0.000 0.508 70 L N 0.761 122.031 121.223 0.078 0.000 2.410 70 L HA 0.609 4.950 4.340 0.002 0.000 0.273 70 L C 0.291 177.195 176.870 0.057 0.000 1.152 70 L CA -0.298 54.602 54.840 0.101 0.000 0.855 70 L CB 1.458 43.605 42.059 0.147 0.000 1.129 70 L HN 0.113 nan 8.230 nan 0.000 0.463 71 V N 6.063 126.002 119.914 0.041 0.000 2.313 71 V HA 0.308 4.429 4.120 0.002 0.000 0.278 71 V C -0.231 175.892 176.094 0.050 0.000 1.017 71 V CA -0.476 61.842 62.300 0.031 0.000 0.823 71 V CB 0.965 32.792 31.823 0.008 0.000 1.010 71 V HN 0.947 nan 8.190 nan 0.000 0.443 72 C N 4.561 123.888 119.300 0.044 0.000 2.408 72 C HA 0.800 5.261 4.460 0.002 0.000 0.321 72 C C 0.215 175.215 174.990 0.016 0.000 1.245 72 C CA -0.163 58.883 59.018 0.046 0.000 1.523 72 C CB 1.230 29.000 27.740 0.049 0.000 2.178 72 C HN 0.824 nan 8.230 nan 0.000 0.488 73 S N 6.001 121.711 115.700 0.016 0.000 2.756 73 S HA 0.752 5.223 4.470 0.002 0.000 0.303 73 S C -1.311 173.265 174.600 -0.039 0.000 1.135 73 S CA -0.504 57.675 58.200 -0.035 0.000 1.066 73 S CB 0.247 63.450 63.200 0.005 0.000 1.008 73 S HN 0.668 nan 8.310 nan 0.000 0.482 74 L N 5.008 126.163 121.223 -0.113 0.000 2.346 74 L HA 0.613 4.954 4.340 0.002 0.000 0.276 74 L C 0.076 176.821 176.870 -0.209 0.000 1.006 74 L CA -0.358 54.445 54.840 -0.063 0.000 0.817 74 L CB 1.141 43.190 42.059 -0.017 0.000 1.272 74 L HN 0.743 nan 8.230 nan 0.000 0.421 75 H N -0.409 118.669 119.070 0.013 0.000 2.850 75 H HA 0.479 5.036 4.556 0.001 0.000 0.297 75 H C 0.093 175.427 175.328 0.011 0.000 1.508 75 H CA -0.640 55.414 56.048 0.010 0.000 1.513 75 H CB 0.777 30.541 29.762 0.004 0.000 1.803 75 H HN 0.499 nan 8.280 nan 0.000 0.830 76 S N 1.357 117.153 115.700 0.160 0.000 2.563 76 S HA -0.053 4.418 4.470 0.002 0.000 0.294 76 S C -0.073 174.566 174.600 0.066 0.000 1.279 76 S CA 0.498 58.747 58.200 0.083 0.000 1.069 76 S CB -0.291 62.950 63.200 0.069 0.000 0.828 76 S HN 0.730 nan 8.310 nan 0.000 0.497 77 D N -0.278 120.149 120.400 0.046 0.000 3.012 77 D HA -0.163 4.478 4.640 0.002 0.000 0.222 77 D C -0.079 176.244 176.300 0.039 0.000 1.167 77 D CA 0.624 54.645 54.000 0.035 0.000 0.854 77 D CB -1.817 39.001 40.800 0.030 0.000 1.107 77 D HN 0.445 nan 8.370 nan 0.000 0.421 78 C N 0.117 119.447 119.300 0.049 0.000 2.347 78 C HA 0.700 5.161 4.460 0.002 0.000 0.366 78 C C 0.955 175.971 174.990 0.043 0.000 1.241 78 C CA -0.276 58.773 59.018 0.052 0.000 2.360 78 C CB 1.853 29.637 27.740 0.073 0.000 2.290 78 C HN 0.370 nan 8.230 nan 0.000 0.587 79 S N 0.565 116.292 115.700 0.045 0.000 2.603 79 S HA 0.648 5.119 4.470 0.002 0.000 0.274 79 S C -1.664 172.969 174.600 0.054 0.000 1.168 79 S CA -0.410 57.818 58.200 0.046 0.000 0.963 79 S CB 0.940 64.159 63.200 0.032 0.000 1.078 79 S HN 0.624 nan 8.310 nan 0.000 0.477 80 L N 5.606 126.872 121.223 0.071 0.000 2.356 80 L HA 0.702 5.043 4.340 0.002 0.000 0.277 80 L C -0.896 176.048 176.870 0.123 0.000 0.996 80 L CA -0.030 54.858 54.840 0.080 0.000 0.822 80 L CB 1.678 43.779 42.059 0.070 0.000 1.256 80 L HN 0.799 nan 8.230 nan 0.000 0.413 81 Q N 4.987 124.863 119.800 0.127 0.000 2.337 81 Q HA 0.738 5.079 4.340 0.002 0.000 0.270 81 Q C -1.587 174.521 176.000 0.179 0.000 1.043 81 Q CA -0.760 55.172 55.803 0.215 0.000 0.794 81 Q CB 2.472 31.307 28.738 0.163 0.000 1.281 81 Q HN 0.672 nan 8.270 nan 0.000 0.446 82 I N 2.673 123.373 120.570 0.216 0.000 2.439 82 I HA 0.248 4.419 4.170 0.002 0.000 0.285 82 I C -0.209 176.010 176.117 0.169 0.000 1.021 82 I CA -0.940 60.439 61.300 0.133 0.000 1.091 82 I CB 1.852 39.891 38.000 0.064 0.000 1.242 82 I HN 0.584 nan 8.210 nan 0.000 0.439 83 Q N 3.301 123.192 119.800 0.151 0.000 2.222 83 Q HA 0.544 4.885 4.340 0.002 0.000 0.211 83 Q C 0.114 176.184 176.000 0.116 0.000 1.013 83 Q CA -0.585 55.319 55.803 0.168 0.000 0.993 83 Q CB 1.102 29.923 28.738 0.138 0.000 1.151 83 Q HN 0.727 nan 8.270 nan 0.000 0.544 84 A N 0.659 123.546 122.820 0.112 0.000 2.462 84 A HA 0.156 4.477 4.320 0.002 0.000 0.243 84 A C 0.194 177.819 177.584 0.068 0.000 1.076 84 A CA 0.336 52.421 52.037 0.080 0.000 0.773 84 A CB -0.093 18.952 19.000 0.076 0.000 1.010 84 A HN 0.728 nan 8.150 nan 0.000 0.493 85 K N -0.410 120.021 120.400 0.051 0.000 3.467 85 K HA -0.125 4.196 4.320 0.002 0.000 0.309 85 K C 0.016 176.653 176.600 0.062 0.000 1.350 85 K CA 1.201 57.518 56.287 0.051 0.000 0.934 85 K CB -2.233 30.301 32.500 0.055 0.000 1.312 85 K HN 0.754 nan 8.250 nan 0.000 0.461 86 T N 1.913 116.501 114.554 0.056 0.000 2.884 86 T HA 0.246 4.597 4.350 0.002 0.000 0.298 86 T C 0.433 175.144 174.700 0.020 0.000 0.998 86 T CA 0.262 62.392 62.100 0.050 0.000 1.124 86 T CB 1.055 69.947 68.868 0.040 0.000 0.931 86 T HN 0.286 nan 8.240 nan 0.000 0.531 87 T N 1.443 116.001 114.554 0.006 0.000 2.856 87 T HA 0.792 5.143 4.350 0.002 0.000 0.283 87 T C -0.541 174.133 174.700 -0.042 0.000 1.008 87 T CA -1.031 61.059 62.100 -0.016 0.000 0.997 87 T CB 1.079 69.933 68.868 -0.022 0.000 0.992 87 T HN 0.475 nan 8.240 nan 0.000 0.454 88 M N 2.048 121.635 119.600 -0.022 0.000 2.271 88 M HA 0.534 5.016 4.480 0.002 0.000 0.285 88 M C 0.535 176.887 176.300 0.087 0.000 1.059 88 M CA -0.734 54.573 55.300 0.013 0.000 0.940 88 M CB 2.573 35.166 32.600 -0.013 0.000 1.636 88 M HN 1.002 nan 8.290 nan 0.000 0.460 89 G N 1.723 110.583 108.800 0.099 0.000 2.582 89 G HA2 0.341 4.302 3.960 0.002 0.000 0.232 89 G HA3 0.341 4.302 3.960 0.002 0.000 0.232 89 G C -0.449 174.564 174.900 0.187 0.000 1.458 89 G CA -0.783 44.276 45.100 -0.068 0.000 1.062 89 G HN 0.802 nan 8.290 nan 0.000 0.566 90 N N -0.253 118.645 118.700 0.329 0.000 2.513 90 N HA 0.468 5.209 4.740 0.002 0.000 0.268 90 N C 0.203 175.447 175.510 -0.444 0.000 1.180 90 N CA 0.457 53.553 53.050 0.077 0.000 0.948 90 N CB 1.004 39.548 38.487 0.095 0.000 1.083 90 N HN 0.770 nan 8.380 nan 0.000 0.455 91 G N 0.470 108.877 108.800 -0.655 0.000 2.428 91 G HA2 0.229 4.190 3.960 0.002 0.000 0.304 91 G HA3 0.229 4.190 3.960 0.002 0.000 0.304 91 G C -1.936 172.711 174.900 -0.422 0.000 1.303 91 G CA -0.609 43.762 45.100 -1.216 0.000 0.825 91 G HN 0.500 nan 8.290 nan 0.000 0.484 92 E N -0.568 119.519 120.200 -0.188 0.000 2.256 92 E HA 0.634 4.985 4.350 0.002 0.000 0.268 92 E C -1.246 175.463 176.600 0.181 0.000 0.877 92 E CA -0.679 55.744 56.400 0.039 0.000 0.757 92 E CB 2.006 31.704 29.700 -0.003 0.000 1.183 92 E HN 0.399 nan 8.360 nan 0.000 0.418 93 I N 2.871 123.536 120.570 0.158 0.000 2.466 93 I HA 0.335 4.506 4.170 0.002 0.000 0.289 93 I C -0.757 175.418 176.117 0.096 0.000 1.026 93 I CA -0.540 60.843 61.300 0.138 0.000 1.078 93 I CB 2.384 40.462 38.000 0.131 0.000 1.249 93 I HN 0.407 nan 8.210 nan 0.000 0.429 94 T N 6.924 121.532 114.554 0.090 0.000 2.841 94 T HA 0.648 4.999 4.350 0.002 0.000 0.285 94 T C -0.436 174.320 174.700 0.093 0.000 0.991 94 T CA -0.385 61.771 62.100 0.093 0.000 0.966 94 T CB 1.400 70.321 68.868 0.088 0.000 0.962 94 T HN 0.268 nan 8.240 nan 0.000 0.438 95 I N 2.295 122.937 120.570 0.120 0.000 2.499 95 I HA 0.812 4.984 4.170 0.002 0.000 0.288 95 I C 0.014 176.234 176.117 0.172 0.000 1.048 95 I CA -0.956 60.410 61.300 0.110 0.000 1.062 95 I CB 1.745 39.797 38.000 0.088 0.000 1.238 95 I HN 0.768 nan 8.210 nan 0.000 0.426 96 A N 3.792 126.661 122.820 0.081 0.000 2.583 96 A HA 0.681 5.002 4.320 0.002 0.000 0.299 96 A C -0.273 177.311 177.584 -0.001 0.000 1.258 96 A CA -0.515 51.532 52.037 0.017 0.000 0.682 96 A CB 0.893 19.785 19.000 -0.180 0.000 1.332 96 A HN 0.775 nan 8.150 nan 0.000 0.485 97 E N -0.020 120.159 120.200 -0.034 0.000 2.440 97 E HA -0.231 4.120 4.350 0.002 0.000 0.246 97 E C -0.569 176.044 176.600 0.022 0.000 1.165 97 E CA 0.810 57.208 56.400 -0.003 0.000 0.726 97 E CB -1.700 28.004 29.700 0.008 0.000 1.271 97 E HN 0.621 nan 8.360 nan 0.000 0.397 98 K N -2.648 117.770 120.400 0.030 0.000 3.016 98 K HA -0.238 4.083 4.320 0.002 0.000 0.262 98 K C 0.512 177.129 176.600 0.030 0.000 1.043 98 K CA 0.834 57.141 56.287 0.034 0.000 0.761 98 K CB -1.606 30.910 32.500 0.026 0.000 1.230 98 K HN 0.474 nan 8.250 nan 0.000 0.485 99 G N 0.823 109.643 108.800 0.034 0.000 2.642 99 G HA2 0.624 4.585 3.960 0.002 0.000 0.291 99 G HA3 0.624 4.585 3.960 0.002 0.000 0.291 99 G C -0.620 174.300 174.900 0.033 0.000 1.345 99 G CA -0.769 44.348 45.100 0.030 0.000 1.043 99 G HN 0.155 nan 8.290 nan 0.000 0.528 100 K N -1.292 119.125 120.400 0.029 0.000 2.482 100 K HA 0.712 5.033 4.320 0.002 0.000 0.257 100 K C -1.550 175.070 176.600 0.033 0.000 0.969 100 K CA -0.875 55.430 56.287 0.031 0.000 0.842 100 K CB 2.613 35.127 32.500 0.022 0.000 1.359 100 K HN 0.340 nan 8.250 nan 0.000 0.441 101 I N 1.065 121.658 120.570 0.038 0.000 2.545 101 I HA 0.276 4.447 4.170 0.002 0.000 0.292 101 I C -0.930 175.210 176.117 0.039 0.000 1.040 101 I CA -0.784 60.538 61.300 0.037 0.000 1.068 101 I CB 2.282 40.307 38.000 0.041 0.000 1.251 101 I HN 0.786 nan 8.210 nan 0.000 0.424 102 S N 7.323 123.044 115.700 0.034 0.000 2.557 102 S HA 0.743 5.215 4.470 0.002 0.000 0.291 102 S C -1.124 173.499 174.600 0.038 0.000 1.116 102 S CA -0.502 57.722 58.200 0.039 0.000 0.992 102 S CB 1.227 64.444 63.200 0.029 0.000 1.028 102 S HN 0.486 nan 8.310 nan 0.000 0.484 103 I N 3.851 124.450 120.570 0.047 0.000 2.466 103 I HA 0.470 4.641 4.170 0.002 0.000 0.289 103 I C 1.072 177.228 176.117 0.064 0.000 1.026 103 I CA -0.944 60.380 61.300 0.039 0.000 1.078 103 I CB 1.938 39.945 38.000 0.011 0.000 1.249 103 I HN 0.820 nan 8.210 nan 0.000 0.429 104 G N 5.045 113.888 108.800 0.073 0.000 2.516 104 G HA2 0.295 4.256 3.960 0.002 0.000 0.276 104 G HA3 0.295 4.256 3.960 0.002 0.000 0.276 104 G C -0.257 174.708 174.900 0.108 0.000 1.390 104 G CA -0.587 44.569 45.100 0.093 0.000 1.050 104 G HN 0.547 nan 8.290 nan 0.000 0.519 105 K N -0.337 120.134 120.400 0.119 0.000 2.237 105 K HA 0.218 4.539 4.320 0.002 0.000 0.270 105 K C -0.074 176.626 176.600 0.166 0.000 1.015 105 K CA 0.184 56.544 56.287 0.121 0.000 0.949 105 K CB 0.734 33.293 32.500 0.098 0.000 0.976 105 K HN 0.537 nan 8.250 nan 0.000 0.472 106 D N 0.706 121.198 120.400 0.153 0.000 2.708 106 D HA -0.182 4.459 4.640 0.002 0.000 0.236 106 D C -0.981 175.498 176.300 0.298 0.000 1.146 106 D CA 0.353 54.476 54.000 0.205 0.000 0.662 106 D CB -1.137 39.795 40.800 0.220 0.000 1.059 106 D HN 0.434 nan 8.370 nan 0.000 0.428 107 C N 0.385 119.814 119.300 0.216 0.000 2.443 107 C HA 0.671 5.132 4.460 0.002 0.000 0.369 107 C C 0.931 175.990 174.990 0.116 0.000 1.241 107 C CA -0.692 58.448 59.018 0.203 0.000 2.413 107 C CB 0.960 28.754 27.740 0.091 0.000 2.451 107 C HN 0.575 nan 8.230 nan 0.000 0.595 108 M N 2.668 122.259 119.600 -0.016 0.000 2.053 108 M HA 0.528 5.010 4.480 0.002 0.000 0.297 108 M C -1.823 174.394 176.300 -0.138 0.000 0.921 108 M CA -0.338 54.855 55.300 -0.178 0.000 0.918 108 M CB 0.435 32.721 32.600 -0.523 0.000 1.499 108 M HN 0.492 nan 8.290 nan 0.000 0.422 109 L N 4.541 125.703 121.223 -0.103 0.000 2.294 109 L HA 0.705 5.046 4.340 0.002 0.000 0.283 109 L C 0.112 177.007 176.870 0.041 0.000 1.015 109 L CA 0.010 54.808 54.840 -0.069 0.000 0.831 109 L CB 1.527 43.401 42.059 -0.310 0.000 1.217 109 L HN 0.781 nan 8.230 nan 0.000 0.420 110 A N 2.470 125.349 122.820 0.098 0.000 2.313 110 A HA 0.394 4.715 4.320 0.002 0.000 0.261 110 A C -0.157 177.492 177.584 0.108 0.000 1.090 110 A CA -0.275 51.793 52.037 0.050 0.000 0.807 110 A CB -0.109 18.951 19.000 0.100 0.000 1.055 110 A HN 0.747 nan 8.150 nan 0.000 0.492 111 H N -0.737 118.381 119.070 0.080 0.000 3.038 111 H HA 0.291 4.848 4.556 0.002 0.000 0.338 111 H C 1.451 176.733 175.328 -0.077 0.000 1.041 111 H CA 1.430 57.468 56.048 -0.018 0.000 1.394 111 H CB 0.401 30.146 29.762 -0.027 0.000 1.357 111 H HN 1.260 nan 8.280 nan 0.000 0.600 112 G N 1.885 110.642 108.800 -0.072 0.000 2.157 112 G HA2 -0.270 3.691 3.960 0.002 0.000 0.239 112 G HA3 -0.270 3.691 3.960 0.002 0.000 0.239 112 G C -0.046 174.769 174.900 -0.142 0.000 0.982 112 G CA 0.078 45.098 45.100 -0.134 0.000 0.650 112 G HN 0.796 nan 8.290 nan 0.000 0.527 113 Y N 0.134 120.430 120.300 -0.006 0.000 2.480 113 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 113 Y C 0.408 176.307 175.900 -0.001 0.000 1.220 113 Y CA -0.402 57.689 58.100 -0.016 0.000 1.430 113 Y CB 0.846 39.298 38.460 -0.013 0.000 1.311 113 Y HN 0.272 nan 8.280 nan 0.000 0.575 114 E N 4.201 124.507 120.200 0.177 0.000 2.265 114 E HA 0.512 4.863 4.350 0.002 0.000 0.262 114 E C -1.904 174.783 176.600 0.146 0.000 0.889 114 E CA -0.659 55.821 56.400 0.134 0.000 0.789 114 E CB 1.085 30.819 29.700 0.057 0.000 1.221 114 E HN 0.838 nan 8.360 nan 0.000 0.414 115 I N 4.936 125.601 120.570 0.159 0.000 2.498 115 I HA 0.532 4.703 4.170 0.002 0.000 0.290 115 I C -0.465 175.705 176.117 0.088 0.000 1.032 115 I CA -0.845 60.521 61.300 0.110 0.000 1.073 115 I CB 1.760 39.816 38.000 0.094 0.000 1.251 115 I HN 0.480 nan 8.210 nan 0.000 0.426 116 R N 3.932 124.474 120.500 0.069 0.000 2.604 116 R HA 0.379 4.720 4.340 0.002 0.000 0.270 116 R C -0.844 175.484 176.300 0.048 0.000 1.052 116 R CA -0.828 55.308 56.100 0.059 0.000 0.902 116 R CB 1.126 31.459 30.300 0.054 0.000 1.233 116 R HN 0.618 nan 8.270 nan 0.000 0.455 117 N N 0.951 119.676 118.700 0.042 0.000 2.270 117 N HA 0.001 4.742 4.740 0.002 0.000 0.198 117 N C -0.754 174.769 175.510 0.023 0.000 1.117 117 N CA -0.053 53.018 53.050 0.035 0.000 0.845 117 N CB 1.054 39.562 38.487 0.036 0.000 0.980 117 N HN 0.606 nan 8.380 nan 0.000 0.486 118 T N -0.810 113.752 114.554 0.014 0.000 2.900 118 T HA 0.250 4.601 4.350 0.002 0.000 0.303 118 T C -0.795 173.894 174.700 -0.018 0.000 1.142 118 T CA -0.524 61.567 62.100 -0.015 0.000 1.007 118 T CB 1.486 70.327 68.868 -0.044 0.000 1.156 118 T HN -0.140 nan 8.240 nan 0.000 0.490 119 D N 2.967 123.345 120.400 -0.036 0.000 2.349 119 D HA 0.068 4.709 4.640 0.002 0.000 0.215 119 D C 1.303 177.571 176.300 -0.054 0.000 1.016 119 D CA 0.237 54.225 54.000 -0.020 0.000 0.870 119 D CB 0.174 40.965 40.800 -0.014 0.000 0.917 119 D HN 0.484 nan 8.370 nan 0.000 0.524 120 M N -0.387 119.112 119.600 -0.169 0.000 2.909 120 M HA -0.216 4.265 4.480 0.002 0.000 0.182 120 M C -0.512 175.285 176.300 -0.837 0.000 0.642 120 M CA 1.452 56.501 55.300 -0.419 0.000 0.695 120 M CB -1.653 30.727 32.600 -0.368 0.000 2.505 120 M HN 0.247 nan 8.290 nan 0.000 0.282 121 H N -1.278 117.744 119.070 -0.081 0.000 2.996 121 H HA 0.571 5.128 4.556 0.002 0.000 0.368 121 H C -2.445 172.787 175.328 -0.160 0.000 1.185 121 H CA -1.326 54.663 56.048 -0.098 0.000 1.160 121 H CB 1.998 31.720 29.762 -0.067 0.000 1.820 121 H HN -0.013 nan 8.280 nan 0.000 0.547 122 P HA 0.362 nan 4.420 nan 0.000 0.282 122 P C -0.349 176.684 177.300 -0.445 0.000 1.249 122 P CA -0.337 62.533 63.100 -0.384 0.000 0.806 122 P CB 1.447 32.810 31.700 -0.562 0.000 0.984 123 I N 2.939 123.225 120.570 -0.472 0.000 2.465 123 I HA 0.333 4.504 4.170 0.002 0.000 0.291 123 I C -0.365 175.504 176.117 -0.413 0.000 1.014 123 I CA -0.946 60.148 61.300 -0.344 0.000 1.093 123 I CB 1.269 39.181 38.000 -0.148 0.000 1.267 123 I HN 0.278 nan 8.210 nan 0.000 0.431 124 Y N 3.239 123.527 120.300 -0.020 0.000 2.446 124 Y HA 0.420 4.971 4.550 0.001 0.000 0.338 124 Y C 0.632 176.528 175.900 -0.006 0.000 1.055 124 Y CA -0.816 57.275 58.100 -0.014 0.000 1.101 124 Y CB 1.749 40.202 38.460 -0.011 0.000 1.221 124 Y HN 0.456 nan 8.280 nan 0.000 0.460 125 S N 1.944 117.735 115.700 0.151 0.000 2.565 125 S HA 0.232 4.703 4.470 0.002 0.000 0.274 125 S C 0.734 175.384 174.600 0.082 0.000 1.309 125 S CA -0.545 57.708 58.200 0.089 0.000 1.043 125 S CB 0.340 63.579 63.200 0.065 0.000 0.939 125 S HN 0.788 nan 8.310 nan 0.000 0.504 126 L N 3.715 124.971 121.223 0.054 0.000 2.478 126 L HA 0.073 4.414 4.340 0.002 0.000 0.223 126 L C 2.207 179.092 176.870 0.024 0.000 1.140 126 L CA 0.708 55.569 54.840 0.035 0.000 0.842 126 L CB -0.279 41.796 42.059 0.025 0.000 0.953 126 L HN 0.747 nan 8.230 nan 0.000 0.452 127 E N 0.768 120.984 120.200 0.027 0.000 2.208 127 E HA -0.148 4.203 4.350 0.002 0.000 0.193 127 E C 0.885 177.497 176.600 0.020 0.000 0.988 127 E CA 1.234 57.647 56.400 0.020 0.000 0.828 127 E CB 0.129 29.842 29.700 0.021 0.000 0.763 127 E HN 0.592 nan 8.360 nan 0.000 0.478 128 N N -2.370 116.347 118.700 0.028 0.000 1.986 128 N HA 0.076 4.817 4.740 0.002 0.000 0.227 128 N C 0.930 176.455 175.510 0.025 0.000 1.387 128 N CA 0.515 53.580 53.050 0.025 0.000 0.810 128 N CB 0.508 39.013 38.487 0.030 0.000 1.140 128 N HN 0.092 nan 8.380 nan 0.000 0.504 129 G N 0.030 108.849 108.800 0.032 0.000 2.189 129 G HA2 -0.310 3.651 3.960 0.002 0.000 0.267 129 G HA3 -0.310 3.651 3.960 0.002 0.000 0.267 129 G C -0.355 174.599 174.900 0.090 0.000 0.975 129 G CA 0.610 45.717 45.100 0.011 0.000 0.644 129 G HN 0.410 nan 8.290 nan 0.000 0.537 130 E N 0.168 120.443 120.200 0.126 0.000 2.373 130 E HA 0.302 4.653 4.350 0.002 0.000 0.263 130 E C 0.812 177.556 176.600 0.240 0.000 1.073 130 E CA -0.675 55.828 56.400 0.172 0.000 0.894 130 E CB 0.802 30.572 29.700 0.117 0.000 1.008 130 E HN 0.460 nan 8.360 nan 0.000 0.420 131 R N 2.350 122.986 120.500 0.228 0.000 2.442 131 R HA 0.093 4.435 4.340 0.002 0.000 0.291 131 R C 1.101 177.406 176.300 0.007 0.000 1.069 131 R CA 0.118 56.218 56.100 -0.001 0.000 1.022 131 R CB 0.121 30.285 30.300 -0.225 0.000 0.976 131 R HN 0.615 nan 8.270 nan 0.000 0.443 132 I N 0.914 121.449 120.570 -0.058 0.000 4.154 132 I HA 0.206 4.377 4.170 0.002 0.000 0.334 132 I C 0.008 176.116 176.117 -0.014 0.000 1.371 132 I CA -0.442 60.862 61.300 0.008 0.000 1.110 132 I CB 0.354 38.360 38.000 0.010 0.000 1.085 132 I HN 0.425 nan 8.210 nan 0.000 0.398 133 N N 0.736 119.373 118.700 -0.106 0.000 2.610 133 N HA 0.132 4.873 4.740 0.002 0.000 0.309 133 N C -0.377 175.075 175.510 -0.097 0.000 1.536 133 N CA -0.415 52.587 53.050 -0.080 0.000 0.954 133 N CB -0.459 37.966 38.487 -0.103 0.000 1.310 133 N HN 0.282 nan 8.380 nan 0.000 0.502 134 H N 0.159 119.204 119.070 -0.042 0.000 2.852 134 H HA 0.159 4.716 4.556 0.002 0.000 0.362 134 H C 1.021 176.333 175.328 -0.028 0.000 1.122 134 H CA 0.737 56.763 56.048 -0.037 0.000 1.419 134 H CB 0.904 30.653 29.762 -0.022 0.000 1.401 134 H HN 0.425 nan 8.280 nan 0.000 0.609 135 G N 1.562 110.422 108.800 0.101 0.000 2.554 135 G HA2 0.222 4.183 3.960 0.002 0.000 0.238 135 G HA3 0.222 4.183 3.960 0.002 0.000 0.238 135 G C -0.349 174.586 174.900 0.058 0.000 1.259 135 G CA -0.144 44.987 45.100 0.052 0.000 0.843 135 G HN 0.401 nan 8.290 nan 0.000 0.582 136 K N 0.511 120.934 120.400 0.039 0.000 2.501 136 K HA 0.283 4.604 4.320 0.002 0.000 0.252 136 K C -1.008 175.609 176.600 0.027 0.000 0.934 136 K CA -0.719 55.587 56.287 0.032 0.000 0.797 136 K CB 1.769 34.288 32.500 0.031 0.000 1.270 136 K HN 0.398 nan 8.250 nan 0.000 0.431 137 D N 0.949 121.362 120.400 0.022 0.000 2.449 137 D HA 0.055 4.696 4.640 0.002 0.000 0.236 137 D C -0.430 175.885 176.300 0.025 0.000 1.149 137 D CA 0.194 54.208 54.000 0.023 0.000 0.878 137 D CB 0.694 41.504 40.800 0.017 0.000 1.198 137 D HN 0.023 nan 8.370 nan 0.000 0.446 138 V N 2.988 122.918 119.914 0.028 0.000 2.459 138 V HA 0.440 4.561 4.120 0.002 0.000 0.295 138 V C 0.246 176.356 176.094 0.028 0.000 1.029 138 V CA -0.657 61.661 62.300 0.029 0.000 0.874 138 V CB 1.412 33.255 31.823 0.033 0.000 0.985 138 V HN 0.332 nan 8.190 nan 0.000 0.438 139 I N 5.806 126.393 120.570 0.029 0.000 2.468 139 I HA 0.480 4.651 4.170 0.002 0.000 0.285 139 I C -0.750 175.388 176.117 0.035 0.000 1.039 139 I CA -0.272 61.047 61.300 0.031 0.000 1.074 139 I CB 1.912 39.929 38.000 0.029 0.000 1.228 139 I HN 0.403 nan 8.210 nan 0.000 0.436 140 I N 5.384 125.974 120.570 0.034 0.000 2.330 140 I HA 0.366 4.537 4.170 0.002 0.000 0.289 140 I C 1.096 177.247 176.117 0.055 0.000 1.001 140 I CA -0.278 61.043 61.300 0.036 0.000 1.193 140 I CB 1.481 39.490 38.000 0.015 0.000 1.345 140 I HN 0.646 nan 8.210 nan 0.000 0.461 141 G N 5.508 114.350 108.800 0.069 0.000 2.631 141 G HA2 0.061 4.022 3.960 0.002 0.000 0.271 141 G HA3 0.061 4.022 3.960 0.002 0.000 0.271 141 G C 0.118 175.093 174.900 0.125 0.000 1.302 141 G CA -0.538 44.617 45.100 0.092 0.000 1.002 141 G HN 0.609 nan 8.290 nan 0.000 0.519 142 N N -0.508 118.285 118.700 0.154 0.000 2.479 142 N HA 0.096 4.837 4.740 0.002 0.000 0.257 142 N C 0.374 176.075 175.510 0.317 0.000 1.232 142 N CA 0.142 53.318 53.050 0.212 0.000 0.920 142 N CB 0.346 38.955 38.487 0.202 0.000 1.105 142 N HN 0.729 nan 8.380 nan 0.000 0.444 143 H N -1.304 117.895 119.070 0.215 0.000 2.677 143 H HA -0.151 4.407 4.556 0.002 0.000 0.321 143 H C -1.404 174.235 175.328 0.519 0.000 1.171 143 H CA 0.196 56.404 56.048 0.266 0.000 1.139 143 H CB -1.272 28.489 29.762 -0.002 0.000 1.515 143 H HN 0.176 nan 8.280 nan 0.000 0.423 144 V N 1.869 122.014 119.914 0.384 0.000 2.435 144 V HA 0.254 4.375 4.120 0.002 0.000 0.290 144 V C -0.073 176.041 176.094 0.033 0.000 1.030 144 V CA -0.367 62.069 62.300 0.226 0.000 0.881 144 V CB 1.417 33.295 31.823 0.092 0.000 0.983 144 V HN 0.541 nan 8.190 nan 0.000 0.445 145 W N 7.049 127.998 121.300 -0.586 0.000 2.361 145 W HA 0.661 5.322 4.660 0.002 0.000 0.314 145 W C -1.712 174.501 176.519 -0.511 0.000 1.041 145 W CA -1.729 55.076 57.345 -0.900 0.000 1.241 145 W CB 1.196 29.575 29.460 -1.803 0.000 1.279 145 W HN 0.298 nan 8.180 nan 0.000 0.436 146 L N 6.606 127.821 121.223 -0.014 0.000 2.264 146 L HA 0.564 4.905 4.340 0.002 0.000 0.289 146 L C 1.170 177.983 176.870 -0.095 0.000 1.044 146 L CA -0.313 54.451 54.840 -0.126 0.000 0.807 146 L CB 0.608 42.635 42.059 -0.054 0.000 1.192 146 L HN 0.625 nan 8.230 nan 0.000 0.425 147 G N 3.443 112.043 108.800 -0.334 0.000 2.570 147 G HA2 0.188 4.149 3.960 0.002 0.000 0.276 147 G HA3 0.188 4.149 3.960 0.002 0.000 0.276 147 G C 0.113 174.970 174.900 -0.071 0.000 1.346 147 G CA -0.712 44.266 45.100 -0.204 0.000 1.034 147 G HN 0.439 nan 8.290 nan 0.000 0.512 148 R N 0.027 120.495 120.500 -0.055 0.000 2.570 148 R HA 0.004 4.346 4.340 0.002 0.000 0.277 148 R C 0.288 176.440 176.300 -0.248 0.000 1.039 148 R CA 0.265 56.315 56.100 -0.084 0.000 1.065 148 R CB -0.523 29.743 30.300 -0.057 0.000 0.964 148 R HN 0.687 nan 8.270 nan 0.000 0.428 149 N N -0.839 117.732 118.700 -0.216 0.000 2.714 149 N HA -0.183 4.558 4.740 0.002 0.000 0.253 149 N C -1.013 174.372 175.510 -0.209 0.000 1.024 149 N CA 0.430 53.305 53.050 -0.292 0.000 0.726 149 N CB -0.865 37.239 38.487 -0.639 0.000 0.908 149 N HN 0.236 nan 8.380 nan 0.000 0.542 150 V N 0.249 120.114 119.914 -0.081 0.000 2.481 150 V HA 0.421 4.542 4.120 0.002 0.000 0.286 150 V C 0.811 176.920 176.094 0.024 0.000 1.042 150 V CA -0.152 62.127 62.300 -0.034 0.000 0.928 150 V CB 1.919 33.718 31.823 -0.039 0.000 0.986 150 V HN 0.230 nan 8.190 nan 0.000 0.462 151 T N 6.253 120.827 114.554 0.033 0.000 2.779 151 T HA 0.562 4.913 4.350 0.002 0.000 0.280 151 T C -0.504 174.235 174.700 0.066 0.000 0.987 151 T CA -0.264 61.871 62.100 0.058 0.000 0.966 151 T CB 0.763 69.667 68.868 0.060 0.000 0.933 151 T HN 0.271 nan 8.240 nan 0.000 0.442 152 I N 4.870 125.482 120.570 0.070 0.000 2.382 152 I HA 0.381 4.552 4.170 0.002 0.000 0.285 152 I C 0.214 176.373 176.117 0.069 0.000 1.007 152 I CA -0.641 60.697 61.300 0.063 0.000 1.142 152 I CB 0.868 38.897 38.000 0.048 0.000 1.289 152 I HN 0.482 nan 8.210 nan 0.000 0.453 153 L N 5.085 126.355 121.223 0.078 0.000 2.569 153 L HA 0.434 4.775 4.340 0.002 0.000 0.247 153 L C 0.931 177.837 176.870 0.061 0.000 1.135 153 L CA -1.100 53.786 54.840 0.076 0.000 0.812 153 L CB 0.668 42.788 42.059 0.102 0.000 1.431 153 L HN 0.553 nan 8.230 nan 0.000 0.499 154 K N -0.285 120.147 120.400 0.054 0.000 2.380 154 K HA 0.254 4.575 4.320 0.002 0.000 0.267 154 K C 0.759 177.382 176.600 0.039 0.000 0.990 154 K CA 0.243 56.556 56.287 0.042 0.000 0.946 154 K CB 0.211 32.732 32.500 0.034 0.000 0.937 154 K HN 0.774 nan 8.250 nan 0.000 0.491 155 G N 0.443 109.262 108.800 0.031 0.000 2.212 155 G HA2 -0.265 3.696 3.960 0.002 0.000 0.266 155 G HA3 -0.265 3.696 3.960 0.002 0.000 0.266 155 G C 0.043 174.954 174.900 0.017 0.000 0.978 155 G CA 0.142 45.256 45.100 0.023 0.000 0.632 155 G HN 0.503 nan 8.290 nan 0.000 0.537 156 V N 1.039 120.967 119.914 0.024 0.000 2.508 156 V HA 0.436 4.557 4.120 0.002 0.000 0.281 156 V C 0.968 177.083 176.094 0.034 0.000 1.041 156 V CA 0.084 62.398 62.300 0.024 0.000 1.016 156 V CB 1.196 33.041 31.823 0.036 0.000 0.984 156 V HN 0.678 nan 8.190 nan 0.000 0.478 157 C N 7.909 127.233 119.300 0.040 0.000 2.319 157 C HA 0.670 5.131 4.460 0.002 0.000 0.323 157 C C -0.295 174.745 174.990 0.084 0.000 1.277 157 C CA -0.730 58.318 59.018 0.050 0.000 1.517 157 C CB -0.668 27.094 27.740 0.037 0.000 2.206 157 C HN 0.803 nan 8.230 nan 0.000 0.486 158 I N 7.918 128.531 120.570 0.072 0.000 2.378 158 I HA 0.384 4.555 4.170 0.002 0.000 0.291 158 I C -2.009 174.149 176.117 0.067 0.000 0.992 158 I CA -1.894 59.450 61.300 0.074 0.000 1.154 158 I CB 1.805 39.824 38.000 0.031 0.000 1.315 158 I HN 0.448 nan 8.210 nan 0.000 0.448 159 P HA 0.075 nan 4.420 nan 0.000 0.272 159 P C -0.898 176.449 177.300 0.080 0.000 1.240 159 P CA -0.410 62.734 63.100 0.074 0.000 0.791 159 P CB 0.336 32.081 31.700 0.074 0.000 0.978 160 N N 1.849 120.609 118.700 0.101 0.000 2.395 160 N HA -0.038 4.703 4.740 0.002 0.000 0.246 160 N C 0.518 176.090 175.510 0.103 0.000 1.246 160 N CA 0.539 53.672 53.050 0.138 0.000 0.879 160 N CB -0.877 37.720 38.487 0.183 0.000 1.098 160 N HN 0.500 nan 8.380 nan 0.000 0.444 161 N N -0.489 118.275 118.700 0.108 0.000 2.727 161 N HA -0.180 4.561 4.740 0.002 0.000 0.251 161 N C -1.861 173.713 175.510 0.106 0.000 1.040 161 N CA 0.331 53.389 53.050 0.013 0.000 0.712 161 N CB -0.965 37.324 38.487 -0.330 0.000 0.912 161 N HN 0.253 nan 8.380 nan 0.000 0.545 162 V N 0.633 120.635 119.914 0.147 0.000 2.628 162 V HA 0.591 4.713 4.120 0.002 0.000 0.306 162 V C 0.257 176.329 176.094 -0.037 0.000 1.045 162 V CA -0.857 61.461 62.300 0.030 0.000 0.905 162 V CB 2.154 33.945 31.823 -0.053 0.000 0.997 162 V HN 0.056 nan 8.190 nan 0.000 0.436 163 V N 5.137 124.957 119.914 -0.156 0.000 2.398 163 V HA 0.424 4.545 4.120 0.002 0.000 0.286 163 V C -0.164 175.681 176.094 -0.415 0.000 1.026 163 V CA -0.585 61.474 62.300 -0.401 0.000 0.868 163 V CB 1.823 33.350 31.823 -0.493 0.000 0.982 163 V HN 0.594 nan 8.190 nan 0.000 0.443 164 V N 4.346 123.987 119.914 -0.454 0.000 2.383 164 V HA 0.526 4.647 4.120 0.002 0.000 0.275 164 V C 1.037 176.886 176.094 -0.408 0.000 1.036 164 V CA -0.346 61.732 62.300 -0.370 0.000 0.889 164 V CB 1.344 33.005 31.823 -0.269 0.000 0.985 164 V HN 0.980 nan 8.190 nan 0.000 0.459 165 G N 3.711 112.320 108.800 -0.319 0.000 2.554 165 G HA2 0.297 4.258 3.960 0.002 0.000 0.238 165 G HA3 0.297 4.258 3.960 0.002 0.000 0.238 165 G C 0.467 175.255 174.900 -0.187 0.000 1.259 165 G CA 0.113 45.052 45.100 -0.268 0.000 0.843 165 G HN 0.963 nan 8.290 nan 0.000 0.582 166 S N 0.602 116.216 115.700 -0.142 0.000 2.572 166 S HA 0.132 4.604 4.470 0.002 0.000 0.279 166 S C 0.718 175.357 174.600 0.065 0.000 1.341 166 S CA 0.140 58.300 58.200 -0.068 0.000 1.043 166 S CB 0.336 63.539 63.200 0.006 0.000 0.887 166 S HN 0.880 nan 8.310 nan 0.000 0.516 167 H N -1.234 117.812 119.070 -0.039 0.000 3.047 167 H HA -0.129 4.428 4.556 0.002 0.000 0.263 167 H C -0.248 175.074 175.328 -0.011 0.000 1.168 167 H CA 1.206 57.243 56.048 -0.017 0.000 1.152 167 H CB -2.514 27.238 29.762 -0.016 0.000 1.278 167 H HN 0.804 nan 8.280 nan 0.000 0.339 168 T N 1.409 115.987 114.554 0.040 0.000 2.869 168 T HA 0.418 4.769 4.350 0.002 0.000 0.295 168 T C 0.878 175.609 174.700 0.052 0.000 0.987 168 T CA -0.453 61.669 62.100 0.036 0.000 1.109 168 T CB 2.399 71.254 68.868 -0.023 0.000 0.932 168 T HN 0.033 nan 8.240 nan 0.000 0.518 169 V N 4.740 124.716 119.914 0.103 0.000 2.398 169 V HA 0.383 4.504 4.120 0.002 0.000 0.286 169 V C -0.086 176.126 176.094 0.198 0.000 1.026 169 V CA -0.799 61.586 62.300 0.140 0.000 0.868 169 V CB 1.091 33.008 31.823 0.158 0.000 0.982 169 V HN 0.701 nan 8.190 nan 0.000 0.443 170 L N 6.011 127.318 121.223 0.140 0.000 2.280 170 L HA 0.408 4.749 4.340 0.002 0.000 0.287 170 L C 0.294 177.215 176.870 0.085 0.000 1.023 170 L CA -0.526 54.359 54.840 0.076 0.000 0.819 170 L CB 0.801 42.900 42.059 0.067 0.000 1.212 170 L HN 0.878 nan 8.230 nan 0.000 0.420 171 Y N 0.617 120.957 120.300 0.067 0.000 2.442 171 Y HA 0.449 5.000 4.550 0.002 0.000 0.250 171 Y C 0.381 176.284 175.900 0.005 0.000 1.113 171 Y CA -0.809 57.309 58.100 0.030 0.000 1.273 171 Y CB 0.233 38.703 38.460 0.017 0.000 1.138 171 Y HN 0.298 nan 8.280 nan 0.000 0.522 172 K N 0.522 120.628 120.400 -0.490 0.000 2.469 172 K HA 0.508 4.829 4.320 0.002 0.000 0.254 172 K C -0.564 175.823 176.600 -0.355 0.000 0.939 172 K CA -0.798 55.256 56.287 -0.387 0.000 0.812 172 K CB 2.325 34.507 32.500 -0.531 0.000 1.301 172 K HN -0.020 nan 8.250 nan 0.000 0.433 173 S N 1.397 116.956 115.700 -0.235 0.000 2.576 173 S HA 0.304 4.775 4.470 0.002 0.000 0.272 173 S C -0.524 173.875 174.600 -0.336 0.000 1.352 173 S CA -0.052 58.071 58.200 -0.129 0.000 1.021 173 S CB 0.143 63.304 63.200 -0.065 0.000 0.887 173 S HN 0.275 nan 8.310 nan 0.000 0.542 174 F N 0.210 120.121 119.950 -0.064 0.000 2.598 174 F HA 0.494 5.022 4.527 0.002 0.000 0.327 174 F C 1.159 176.943 175.800 -0.026 0.000 1.057 174 F CA -0.810 57.160 58.000 -0.049 0.000 0.957 174 F CB 1.677 40.645 39.000 -0.053 0.000 1.278 174 F HN 0.444 nan 8.300 nan 0.000 0.484 175 K N -0.347 120.152 120.400 0.165 0.000 2.425 175 K HA 0.073 4.394 4.320 0.002 0.000 0.201 175 K C -0.288 176.369 176.600 0.095 0.000 1.128 175 K CA 0.095 56.438 56.287 0.095 0.000 1.000 175 K CB 0.676 33.205 32.500 0.049 0.000 0.961 175 K HN 0.580 nan 8.250 nan 0.000 0.555 176 E N 3.063 123.333 120.200 0.118 0.000 2.152 176 E HA 0.100 4.451 4.350 0.002 0.000 0.285 176 E C -2.450 174.187 176.600 0.061 0.000 1.043 176 E CA -2.558 53.891 56.400 0.082 0.000 0.839 176 E CB 0.859 30.609 29.700 0.084 0.000 1.069 176 E HN -0.106 nan 8.360 nan 0.000 0.399 177 P HA 0.149 nan 4.420 nan 0.000 0.276 177 P C -0.876 176.445 177.300 0.035 0.000 1.261 177 P CA -0.311 62.820 63.100 0.052 0.000 0.800 177 P CB 0.450 32.193 31.700 0.071 0.000 1.066 178 N N -2.917 115.797 118.700 0.024 0.000 2.758 178 N HA -0.120 4.622 4.740 0.002 0.000 0.248 178 N C -0.778 174.737 175.510 0.009 0.000 1.076 178 N CA 0.618 53.676 53.050 0.014 0.000 0.696 178 N CB -2.324 36.181 38.487 0.030 0.000 0.979 178 N HN 0.409 nan 8.380 nan 0.000 0.550 179 C N -0.674 118.619 119.300 -0.011 0.000 2.889 179 C HA 0.684 5.145 4.460 0.002 0.000 0.307 179 C C 0.629 175.566 174.990 -0.088 0.000 1.251 179 C CA -0.813 58.178 59.018 -0.045 0.000 1.593 179 C CB 2.493 30.195 27.740 -0.064 0.000 2.104 179 C HN 0.164 nan 8.230 nan 0.000 0.476 180 V N 2.572 122.421 119.914 -0.108 0.000 2.427 180 V HA 0.511 4.632 4.120 0.002 0.000 0.286 180 V C -0.242 175.728 176.094 -0.207 0.000 1.034 180 V CA -0.108 62.091 62.300 -0.168 0.000 0.893 180 V CB 1.249 32.983 31.823 -0.148 0.000 0.982 180 V HN 0.650 nan 8.190 nan 0.000 0.452 181 I N 3.960 124.360 120.570 -0.284 0.000 2.433 181 I HA 0.855 5.026 4.170 0.002 0.000 0.292 181 I C 0.149 176.118 176.117 -0.248 0.000 1.001 181 I CA -0.197 60.900 61.300 -0.339 0.000 1.119 181 I CB 1.851 39.488 38.000 -0.604 0.000 1.289 181 I HN 0.802 nan 8.210 nan 0.000 0.438 182 A N 4.031 126.756 122.820 -0.158 0.000 2.536 182 A HA 0.911 5.232 4.320 0.002 0.000 0.293 182 A C -0.292 177.275 177.584 -0.028 0.000 1.119 182 A CA -0.126 51.852 52.037 -0.099 0.000 0.654 182 A CB 0.858 19.793 19.000 -0.108 0.000 1.291 182 A HN 1.328 nan 8.150 nan 0.000 0.439 183 G N -0.996 107.800 108.800 -0.007 0.000 2.760 183 G HA2 0.393 4.354 3.960 0.002 0.000 0.246 183 G HA3 0.393 4.354 3.960 0.002 0.000 0.246 183 G C -0.018 174.919 174.900 0.062 0.000 1.359 183 G CA 0.492 45.605 45.100 0.022 0.000 0.861 183 G HN 2.262 nan 8.290 nan 0.000 0.541 184 S N 0.798 116.538 115.700 0.066 0.000 2.750 184 S HA 0.677 5.148 4.470 0.002 0.000 0.276 184 S C -1.873 172.770 174.600 0.073 0.000 1.165 184 S CA -0.197 58.057 58.200 0.091 0.000 1.047 184 S CB 1.016 64.256 63.200 0.065 0.000 1.056 184 S HN 0.928 nan 8.310 nan 0.000 0.481 185 P HA 0.467 nan 4.420 nan 0.000 0.274 185 P C -0.600 176.832 177.300 0.220 0.000 1.237 185 P CA -0.589 62.635 63.100 0.206 0.000 0.793 185 P CB 0.350 32.193 31.700 0.239 0.000 0.977 186 A N 2.174 125.174 122.820 0.300 0.000 2.522 186 A HA 0.382 4.703 4.320 0.002 0.000 0.256 186 A C 0.509 178.261 177.584 0.280 0.000 1.086 186 A CA 0.072 52.242 52.037 0.221 0.000 0.763 186 A CB -0.571 18.557 19.000 0.214 0.000 1.024 186 A HN 0.650 nan 8.150 nan 0.000 0.502 187 K N 2.356 122.858 120.400 0.169 0.000 2.482 187 K HA 0.695 5.016 4.320 0.002 0.000 0.257 187 K C -1.161 175.472 176.600 0.055 0.000 0.969 187 K CA -0.909 55.495 56.287 0.195 0.000 0.842 187 K CB 1.292 33.867 32.500 0.125 0.000 1.359 187 K HN 0.395 nan 8.250 nan 0.000 0.441 188 I N 2.208 122.833 120.570 0.092 0.000 2.598 188 I HA -0.062 4.109 4.170 0.002 0.000 0.284 188 I C 0.516 176.626 176.117 -0.011 0.000 1.140 188 I CA -0.102 61.190 61.300 -0.013 0.000 1.420 188 I CB 1.156 39.178 38.000 0.037 0.000 1.387 188 I HN 0.503 nan 8.210 nan 0.000 0.553 189 V N 5.962 125.847 119.914 -0.049 0.000 3.548 189 V HA 0.267 4.389 4.120 0.002 0.000 0.279 189 V C 0.159 176.232 176.094 -0.036 0.000 1.446 189 V CA 0.597 62.874 62.300 -0.037 0.000 1.023 189 V CB 0.233 32.022 31.823 -0.056 0.000 0.820 189 V HN 0.623 nan 8.190 nan 0.000 0.438 190 K N 1.388 121.762 120.400 -0.043 0.000 2.571 190 K HA 0.413 4.734 4.320 0.002 0.000 0.252 190 K C -1.082 175.504 176.600 -0.025 0.000 0.956 190 K CA -0.171 56.098 56.287 -0.030 0.000 0.822 190 K CB 2.318 34.795 32.500 -0.038 0.000 1.286 190 K HN 0.292 nan 8.250 nan 0.000 0.439 191 E N 0.986 121.182 120.200 -0.007 0.000 2.239 191 E HA 0.331 4.682 4.350 0.002 0.000 0.261 191 E C -0.572 176.033 176.600 0.009 0.000 1.016 191 E CA -0.873 55.528 56.400 0.002 0.000 0.882 191 E CB 0.744 30.451 29.700 0.012 0.000 1.190 191 E HN 0.579 nan 8.360 nan 0.000 0.415 192 N N 0.163 118.874 118.700 0.017 0.000 2.746 192 N HA -0.202 4.539 4.740 0.002 0.000 0.250 192 N C -1.110 174.413 175.510 0.022 0.000 1.055 192 N CA 0.308 53.373 53.050 0.024 0.000 0.699 192 N CB -1.330 37.172 38.487 0.025 0.000 0.919 192 N HN 0.339 nan 8.380 nan 0.000 0.548 193 I N -4.196 116.387 120.570 0.022 0.000 3.108 193 I HA 0.913 5.084 4.170 0.002 0.000 0.312 193 I C -0.522 175.611 176.117 0.027 0.000 1.095 193 I CA -1.250 60.067 61.300 0.029 0.000 1.000 193 I CB 2.057 40.080 38.000 0.038 0.000 1.229 193 I HN -0.180 nan 8.210 nan 0.000 0.454 194 V N 3.904 123.838 119.914 0.034 0.000 2.808 194 V HA 0.622 4.744 4.120 0.002 0.000 0.308 194 V C -1.544 174.610 176.094 0.100 0.000 1.099 194 V CA -0.335 61.956 62.300 -0.015 0.000 0.920 194 V CB 1.896 33.673 31.823 -0.077 0.000 1.014 194 V HN 1.029 nan 8.190 nan 0.000 0.425 195 W N 5.024 126.353 121.300 0.049 0.000 2.497 195 W HA 0.925 5.586 4.660 0.002 0.000 0.359 195 W C -0.265 176.322 176.519 0.113 0.000 1.131 195 W CA -0.475 56.932 57.345 0.104 0.000 1.280 195 W CB 1.415 31.005 29.460 0.217 0.000 1.319 195 W HN 0.916 nan 8.180 nan 0.000 0.626 196 G N 0.630 109.605 108.800 0.292 0.000 2.798 196 G HA2 0.436 4.397 3.960 0.002 0.000 0.286 196 G HA3 0.436 4.397 3.960 0.002 0.000 0.286 196 G C 0.059 175.067 174.900 0.181 0.000 1.389 196 G CA -0.962 44.192 45.100 0.090 0.000 0.894 196 G HN 0.513 nan 8.290 nan 0.000 0.488 197 R N -0.803 119.732 120.500 0.059 0.000 2.128 197 R HA 0.164 4.505 4.340 0.002 0.000 0.211 197 R C -0.011 176.225 176.300 -0.107 0.000 1.067 197 R CA 0.422 56.519 56.100 -0.005 0.000 1.010 197 R CB 0.116 30.432 30.300 0.027 0.000 0.922 197 R HN 0.101 nan 8.270 nan 0.000 0.457 198 K N 2.029 122.322 120.400 -0.179 0.000 2.265 198 K HA 0.175 4.496 4.320 0.002 0.000 0.267 198 K C 0.535 176.832 176.600 -0.504 0.000 0.994 198 K CA -0.171 55.826 56.287 -0.482 0.000 0.860 198 K CB 1.801 33.691 32.500 -1.016 0.000 1.099 198 K HN 0.159 nan 8.250 nan 0.000 0.448 199 M N 1.376 120.778 119.600 -0.329 0.000 2.581 199 M HA 0.108 4.589 4.480 0.002 0.000 0.224 199 M C -0.081 176.140 176.300 -0.133 0.000 1.171 199 M CA 0.223 55.433 55.300 -0.150 0.000 0.993 199 M CB -0.311 32.274 32.600 -0.025 0.000 1.685 199 M HN 0.417 nan 8.290 nan 0.000 0.479 200 Y N -1.115 119.079 120.300 -0.177 0.000 2.496 200 Y HA 0.417 4.968 4.550 0.002 0.000 0.313 200 Y C -0.654 175.090 175.900 -0.259 0.000 1.184 200 Y CA -0.732 57.237 58.100 -0.218 0.000 1.275 200 Y CB -1.600 36.719 38.460 -0.235 0.000 1.103 200 Y HN 0.330 nan 8.280 nan 0.000 0.513 201 H N -0.696 118.403 119.070 0.048 0.000 2.595 201 H HA 0.312 4.869 4.556 0.002 0.000 0.313 201 H C 0.955 176.315 175.328 0.054 0.000 1.023 201 H CA -0.365 55.719 56.048 0.061 0.000 1.218 201 H CB 1.666 31.427 29.762 -0.003 0.000 1.403 201 H HN 0.170 nan 8.280 nan 0.000 0.477 202 S N 1.934 117.746 115.700 0.187 0.000 2.412 202 S HA -0.232 4.240 4.470 0.002 0.000 0.246 202 S C 1.143 175.812 174.600 0.114 0.000 1.073 202 S CA 2.190 60.467 58.200 0.128 0.000 1.186 202 S CB -0.107 63.163 63.200 0.117 0.000 1.084 202 S HN 0.881 nan 8.310 nan 0.000 0.434 203 T N -2.018 112.608 114.554 0.120 0.000 2.838 203 T HA 0.543 4.894 4.350 0.002 0.000 0.292 203 T C 0.935 175.605 174.700 -0.050 0.000 1.113 203 T CA -0.362 61.767 62.100 0.048 0.000 1.008 203 T CB 1.257 70.198 68.868 0.121 0.000 1.259 203 T HN 0.240 nan 8.240 nan 0.000 0.520 204 M N -0.246 119.215 119.600 -0.231 0.000 2.296 204 M HA 0.054 4.535 4.480 0.002 0.000 0.265 204 M C 1.194 177.325 176.300 -0.281 0.000 1.064 204 M CA 1.369 56.493 55.300 -0.294 0.000 1.109 204 M CB -1.042 31.327 32.600 -0.386 0.000 1.396 204 M HN 0.680 nan 8.290 nan 0.000 0.430 205 Y N 1.550 121.790 120.300 -0.100 0.000 2.639 205 Y HA -0.068 4.483 4.550 0.002 0.000 0.297 205 Y C 1.518 177.401 175.900 -0.029 0.000 1.151 205 Y CA 0.560 58.624 58.100 -0.060 0.000 1.335 205 Y CB -0.341 38.056 38.460 -0.106 0.000 0.994 205 Y HN 0.403 nan 8.280 nan 0.000 0.548 206 D N -0.728 119.675 120.400 0.006 0.000 2.360 206 D HA -0.046 4.595 4.640 0.002 0.000 0.210 206 D C -0.086 175.988 176.300 -0.377 0.000 1.047 206 D CA 0.516 54.481 54.000 -0.059 0.000 0.854 206 D CB 0.223 41.077 40.800 0.089 0.000 0.936 206 D HN 0.229 nan 8.370 nan 0.000 0.514 207 D N 1.213 121.337 120.400 -0.461 0.000 2.427 207 D HA 0.103 4.744 4.640 0.002 0.000 0.226 207 D C -1.582 174.625 176.300 -0.154 0.000 1.076 207 D CA -2.125 51.593 54.000 -0.470 0.000 0.849 207 D CB 2.289 42.809 40.800 -0.466 0.000 1.052 207 D HN -0.094 nan 8.370 nan 0.000 0.515 208 P HA -0.111 nan 4.420 nan 0.000 0.221 208 P C 1.199 178.442 177.300 -0.096 0.000 1.150 208 P CA 0.968 64.035 63.100 -0.056 0.000 0.800 208 P CB -0.044 31.641 31.700 -0.025 0.000 0.787 209 T N -3.374 111.120 114.554 -0.099 0.000 3.072 209 T HA -0.027 4.324 4.350 0.002 0.000 0.266 209 T C 1.582 176.170 174.700 -0.188 0.000 1.127 209 T CA 0.567 62.586 62.100 -0.135 0.000 1.107 209 T CB -0.673 68.133 68.868 -0.103 0.000 0.910 209 T HN -0.122 nan 8.240 nan 0.000 0.513 210 L N 1.379 122.521 121.223 -0.135 0.000 2.513 210 L HA 0.384 4.725 4.340 0.002 0.000 0.222 210 L C 2.049 178.803 176.870 -0.193 0.000 1.096 210 L CA 0.366 55.175 54.840 -0.052 0.000 0.857 210 L CB -0.966 41.108 42.059 0.025 0.000 1.026 210 L HN 0.379 nan 8.230 nan 0.000 0.469 211 N N 0.424 118.914 118.700 -0.350 0.000 2.060 211 N HA -0.294 4.447 4.740 0.002 0.000 0.195 211 N C 1.435 176.432 175.510 -0.854 0.000 1.028 211 N CA 1.487 54.052 53.050 -0.807 0.000 0.861 211 N CB -0.207 38.025 38.487 -0.425 0.000 1.029 211 N HN 0.552 nan 8.380 nan 0.000 0.428 212 E N 0.955 120.762 120.200 -0.655 0.000 2.396 212 E HA -0.189 4.162 4.350 0.002 0.000 0.200 212 E C 0.712 176.880 176.600 -0.719 0.000 1.023 212 E CA 0.986 56.972 56.400 -0.690 0.000 0.857 212 E CB -0.385 28.844 29.700 -0.784 0.000 0.775 212 E HN 0.525 nan 8.360 nan 0.000 0.525 213 F N -0.151 119.599 119.950 -0.334 0.000 2.727 213 F HA 0.203 4.731 4.527 0.002 0.000 0.302 213 F C 0.408 176.184 175.800 -0.041 0.000 1.097 213 F CA -0.560 57.337 58.000 -0.171 0.000 1.330 213 F CB 0.297 39.208 39.000 -0.147 0.000 1.084 213 F HN 0.065 nan 8.300 nan 0.000 0.578 214 Y N 0.000 120.328 120.300 0.047 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 214 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 214 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758