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 2bek_1_D DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLA PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.605 176.600 0.009 0.000 0.988 5 K CA 0.000 56.292 56.287 0.008 0.000 0.838 5 K CB 0.000 32.506 32.500 0.011 0.000 1.064 6 V N 3.850 123.769 119.914 0.009 0.000 2.432 6 V HA 0.365 4.485 4.120 0.000 0.000 0.275 6 V C 0.921 177.023 176.094 0.014 0.000 1.043 6 V CA 0.050 62.355 62.300 0.010 0.000 0.925 6 V CB 1.286 33.115 31.823 0.009 0.000 0.985 6 V HN 0.808 nan 8.190 nan 0.000 0.466 7 R N 2.997 123.506 120.500 0.015 0.000 2.444 7 R HA 0.327 4.667 4.340 0.000 0.000 0.201 7 R C 0.553 176.861 176.300 0.013 0.000 0.861 7 R CA -0.190 55.923 56.100 0.021 0.000 1.034 7 R CB 0.642 30.960 30.300 0.030 0.000 1.347 7 R HN 0.594 nan 8.270 nan 0.000 0.659 8 R N 0.986 121.490 120.500 0.007 0.000 2.294 8 R HA 0.440 4.780 4.340 0.000 0.000 0.319 8 R C -0.919 175.378 176.300 -0.005 0.000 0.984 8 R CA -0.282 55.816 56.100 -0.004 0.000 0.861 8 R CB 1.749 32.046 30.300 -0.004 0.000 1.104 8 R HN 0.077 nan 8.270 nan 0.000 0.451 9 I N 2.172 122.734 120.570 -0.012 0.000 2.418 9 I HA 0.390 4.560 4.170 0.000 0.000 0.287 9 I C -0.161 175.948 176.117 -0.013 0.000 1.008 9 I CA -0.784 60.511 61.300 -0.007 0.000 1.104 9 I CB 2.076 40.074 38.000 -0.003 0.000 1.264 9 I HN 0.607 nan 8.210 nan 0.000 0.438 10 A N 7.401 130.217 122.820 -0.007 0.000 2.301 10 A HA 0.727 5.047 4.320 0.000 0.000 0.312 10 A C -0.656 176.926 177.584 -0.003 0.000 1.182 10 A CA -0.477 51.554 52.037 -0.010 0.000 0.826 10 A CB 0.702 19.696 19.000 -0.010 0.000 1.134 10 A HN 0.565 nan 8.150 nan 0.000 0.501 11 L N 2.423 123.642 121.223 -0.007 0.000 2.272 11 L HA 0.631 4.971 4.340 0.000 0.000 0.284 11 L C 0.370 177.240 176.870 -0.001 0.000 1.045 11 L CA 0.243 55.084 54.840 0.001 0.000 0.842 11 L CB -0.147 41.909 42.059 -0.005 0.000 1.224 11 L HN 0.849 nan 8.230 nan 0.000 0.430 12 A N 4.252 127.072 122.820 -0.001 0.000 2.475 12 A HA 0.871 5.191 4.320 0.000 0.000 0.301 12 A C -0.673 176.905 177.584 -0.010 0.000 1.059 12 A CA -0.541 51.492 52.037 -0.007 0.000 0.710 12 A CB 2.411 21.404 19.000 -0.012 0.000 1.288 12 A HN 0.588 nan 8.150 nan 0.000 0.408 13 N N 0.438 119.131 118.700 -0.011 0.000 4.383 13 N HA -0.007 4.734 4.740 0.000 0.000 0.183 13 N C 0.101 175.602 175.510 -0.016 0.000 1.040 13 N CA 0.199 53.240 53.050 -0.016 0.000 1.126 13 N CB 1.198 39.680 38.487 -0.008 0.000 1.593 13 N HN 0.798 nan 8.380 nan 0.000 0.856 14 Q N 0.904 120.691 119.800 -0.022 0.000 2.437 14 Q HA -0.036 4.304 4.340 0.000 0.000 0.210 14 Q C 0.097 176.081 176.000 -0.027 0.000 0.972 14 Q CA 0.784 56.572 55.803 -0.024 0.000 0.903 14 Q CB 0.098 28.820 28.738 -0.026 0.000 0.967 14 Q HN 0.283 nan 8.270 nan 0.000 0.486 15 K N 1.686 122.071 120.400 -0.025 0.000 2.368 15 K HA 0.241 4.561 4.320 0.000 0.000 0.282 15 K C -0.145 176.447 176.600 -0.014 0.000 1.035 15 K CA 0.258 56.529 56.287 -0.026 0.000 0.973 15 K CB 0.852 33.344 32.500 -0.014 0.000 0.957 15 K HN 0.259 nan 8.250 nan 0.000 0.474 16 G N 1.978 110.766 108.800 -0.020 0.000 2.467 16 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 16 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 16 G C 0.317 175.222 174.900 0.009 0.000 1.227 16 G CA -0.306 44.789 45.100 -0.009 0.000 0.835 16 G HN 1.098 nan 8.290 nan 0.000 0.556 17 G N -0.494 108.314 108.800 0.014 0.000 2.350 17 G HA2 -0.028 3.932 3.960 0.000 0.000 0.298 17 G HA3 -0.028 3.932 3.960 0.000 0.000 0.298 17 G C 0.671 175.595 174.900 0.040 0.000 1.037 17 G CA 0.828 45.944 45.100 0.026 0.000 1.074 17 G HN 1.953 nan 8.290 nan 0.000 0.511 18 V N -3.006 116.932 119.914 0.040 0.000 3.427 18 V HA 0.689 4.809 4.120 0.000 0.000 0.305 18 V C 1.660 177.793 176.094 0.064 0.000 1.412 18 V CA 0.731 63.062 62.300 0.052 0.000 1.086 18 V CB 0.106 31.955 31.823 0.043 0.000 0.964 18 V HN 2.221 nan 8.190 nan 0.000 0.439 19 G N 0.909 109.746 108.800 0.062 0.000 2.138 19 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 19 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 19 G C 0.643 175.583 174.900 0.066 0.000 0.998 19 G CA 0.399 45.547 45.100 0.081 0.000 0.668 19 G HN 0.477 nan 8.290 nan 0.000 0.516 20 K N -0.336 120.087 120.400 0.039 0.000 2.009 20 K HA -0.079 4.241 4.320 0.000 0.000 0.210 20 K C 2.591 179.193 176.600 0.004 0.000 1.049 20 K CA 1.993 58.293 56.287 0.022 0.000 0.929 20 K CB -0.332 32.174 32.500 0.010 0.000 0.714 20 K HN 0.332 nan 8.250 nan 0.000 0.440 21 T N 0.643 115.196 114.554 -0.001 0.000 2.777 21 T HA -0.104 4.246 4.350 0.000 0.000 0.266 21 T C 1.968 176.643 174.700 -0.042 0.000 1.040 21 T CA 1.698 63.787 62.100 -0.019 0.000 1.141 21 T CB -0.345 68.516 68.868 -0.012 0.000 0.868 21 T HN 0.267 nan 8.240 nan 0.000 0.444 22 T N 1.827 116.367 114.554 -0.025 0.000 2.746 22 T HA -0.113 4.237 4.350 0.000 0.000 0.267 22 T C 2.253 176.828 174.700 -0.208 0.000 1.039 22 T CA 1.618 63.679 62.100 -0.064 0.000 1.142 22 T CB -0.619 68.271 68.868 0.036 0.000 0.866 22 T HN 0.395 nan 8.240 nan 0.000 0.444 23 T N 1.784 116.285 114.554 -0.088 0.000 2.777 23 T HA 0.055 4.405 4.350 0.000 0.000 0.266 23 T C 2.414 177.006 174.700 -0.180 0.000 1.040 23 T CA 1.024 63.062 62.100 -0.105 0.000 1.141 23 T CB -0.490 68.454 68.868 0.126 0.000 0.868 23 T HN 0.421 nan 8.240 nan 0.000 0.444 24 A N 1.301 124.049 122.820 -0.120 0.000 1.877 24 A HA -0.038 4.282 4.320 0.000 0.000 0.216 24 A C 2.284 179.747 177.584 -0.201 0.000 1.186 24 A CA 1.291 53.250 52.037 -0.130 0.000 0.620 24 A CB -0.812 18.139 19.000 -0.081 0.000 0.822 24 A HN 0.500 nan 8.150 nan 0.000 0.443 25 I N 0.002 120.466 120.570 -0.178 0.000 2.142 25 I HA -0.256 3.914 4.170 0.000 0.000 0.240 25 I C 2.019 177.980 176.117 -0.261 0.000 1.078 25 I CA 1.366 62.570 61.300 -0.160 0.000 1.343 25 I CB -0.449 37.516 38.000 -0.059 0.000 1.046 25 I HN 0.316 nan 8.210 nan 0.000 0.405 26 N N 0.595 119.081 118.700 -0.357 0.000 2.331 26 N HA -0.120 4.620 4.740 0.000 0.000 0.180 26 N C 1.771 177.144 175.510 -0.227 0.000 1.019 26 N CA 0.903 53.723 53.050 -0.383 0.000 0.881 26 N CB -0.285 37.732 38.487 -0.784 0.000 0.972 26 N HN 0.207 nan 8.380 nan 0.000 0.435 27 L N 1.238 122.310 121.223 -0.252 0.000 2.056 27 L HA 0.044 4.384 4.340 0.000 0.000 0.207 27 L C 2.108 178.867 176.870 -0.185 0.000 1.078 27 L CA 1.278 56.061 54.840 -0.095 0.000 0.749 27 L CB -0.875 41.127 42.059 -0.095 0.000 0.901 27 L HN 0.091 nan 8.230 nan 0.000 0.433 28 A N -0.446 122.141 122.820 -0.389 0.000 1.902 28 A HA -0.135 4.186 4.320 0.000 0.000 0.217 28 A C 2.465 179.650 177.584 -0.664 0.000 1.181 28 A CA 1.868 53.495 52.037 -0.682 0.000 0.623 28 A CB -1.199 17.042 19.000 -1.266 0.000 0.818 28 A HN 0.553 nan 8.150 nan 0.000 0.443 29 A N -1.479 121.023 122.820 -0.530 0.000 1.908 29 A HA -0.122 4.198 4.320 0.000 0.000 0.218 29 A C 2.070 179.456 177.584 -0.330 0.000 1.181 29 A CA 1.750 53.621 52.037 -0.277 0.000 0.627 29 A CB -0.763 18.054 19.000 -0.305 0.000 0.818 29 A HN 0.600 nan 8.150 nan 0.000 0.445 30 Y N -0.533 119.731 120.300 -0.061 0.000 2.475 30 Y HA 0.134 4.684 4.550 -0.000 0.000 0.289 30 Y C 2.050 177.934 175.900 -0.026 0.000 1.121 30 Y CA 0.605 58.694 58.100 -0.019 0.000 1.257 30 Y CB -0.222 38.239 38.460 0.003 0.000 1.026 30 Y HN 0.167 nan 8.280 nan 0.000 0.555 31 L N -1.134 120.111 121.223 0.038 0.000 2.109 31 L HA -0.147 4.193 4.340 0.000 0.000 0.207 31 L C 2.590 179.469 176.870 0.014 0.000 1.086 31 L CA 0.985 55.833 54.840 0.014 0.000 0.760 31 L CB -0.641 41.394 42.059 -0.041 0.000 0.910 31 L HN 0.192 nan 8.230 nan 0.000 0.437 32 A N 0.192 123.009 122.820 -0.005 0.000 1.933 32 A HA -0.188 4.132 4.320 0.000 0.000 0.218 32 A C 2.309 179.920 177.584 0.044 0.000 1.175 32 A CA 1.324 53.388 52.037 0.046 0.000 0.628 32 A CB -0.429 18.651 19.000 0.134 0.000 0.814 32 A HN 0.322 nan 8.150 nan 0.000 0.444 33 R N -0.728 119.795 120.500 0.037 0.000 2.280 33 R HA 0.138 4.478 4.340 0.000 0.000 0.207 33 R C 1.013 177.354 176.300 0.068 0.000 1.043 33 R CA 0.493 56.624 56.100 0.052 0.000 1.006 33 R CB -0.258 30.082 30.300 0.065 0.000 0.885 33 R HN 0.462 nan 8.270 nan 0.000 0.467 34 L N -0.355 120.908 121.223 0.067 0.000 2.611 34 L HA 0.186 4.526 4.340 0.000 0.000 0.229 34 L C 0.854 177.749 176.870 0.041 0.000 1.137 34 L CA 0.185 55.060 54.840 0.058 0.000 0.901 34 L CB 0.405 42.499 42.059 0.058 0.000 1.098 34 L HN 0.403 nan 8.230 nan 0.000 0.456 35 G N -0.070 108.752 108.800 0.037 0.000 2.132 35 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 35 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 35 G C 0.097 175.012 174.900 0.025 0.000 0.989 35 G CA -0.212 44.904 45.100 0.027 0.000 0.676 35 G HN 0.148 nan 8.290 nan 0.000 0.522 36 K N 0.074 120.493 120.400 0.031 0.000 2.098 36 K HA 0.510 4.830 4.320 0.000 0.000 0.258 36 K C 0.593 177.222 176.600 0.048 0.000 0.973 36 K CA -0.761 55.547 56.287 0.035 0.000 0.898 36 K CB 1.050 33.570 32.500 0.033 0.000 1.057 36 K HN 0.313 nan 8.250 nan 0.000 0.447 37 R N 1.098 121.634 120.500 0.061 0.000 2.196 37 R HA 0.309 4.649 4.340 0.000 0.000 0.340 37 R C -0.453 175.988 176.300 0.234 0.000 1.043 37 R CA -0.429 55.730 56.100 0.098 0.000 0.883 37 R CB 0.652 30.960 30.300 0.013 0.000 1.078 37 R HN 0.192 nan 8.270 nan 0.000 0.462 38 V N 4.761 124.818 119.914 0.238 0.000 2.555 38 V HA 0.398 4.518 4.120 0.000 0.000 0.302 38 V C -0.738 175.434 176.094 0.130 0.000 1.038 38 V CA -0.998 61.398 62.300 0.159 0.000 0.887 38 V CB 1.904 33.722 31.823 -0.008 0.000 0.991 38 V HN 0.472 nan 8.190 nan 0.000 0.434 39 L N 5.346 126.472 121.223 -0.161 0.000 2.333 39 L HA 0.718 5.058 4.340 0.000 0.000 0.280 39 L C -1.068 175.718 176.870 -0.140 0.000 1.004 39 L CA -0.394 54.248 54.840 -0.330 0.000 0.820 39 L CB 1.511 42.990 42.059 -0.968 0.000 1.247 39 L HN 0.633 nan 8.230 nan 0.000 0.416 40 L N 6.471 127.697 121.223 0.005 0.000 2.287 40 L HA 0.670 5.010 4.340 0.000 0.000 0.287 40 L C -1.174 175.702 176.870 0.010 0.000 1.022 40 L CA -0.247 54.592 54.840 -0.002 0.000 0.814 40 L CB 1.700 43.802 42.059 0.071 0.000 1.217 40 L HN 0.411 nan 8.230 nan 0.000 0.420 41 V N 4.286 124.188 119.914 -0.022 0.000 2.370 41 V HA 0.353 4.473 4.120 0.000 0.000 0.283 41 V C -0.541 175.552 176.094 -0.002 0.000 1.023 41 V CA -0.673 61.621 62.300 -0.009 0.000 0.857 41 V CB 1.418 33.227 31.823 -0.024 0.000 0.985 41 V HN 0.695 nan 8.190 nan 0.000 0.443 42 D N 4.464 124.870 120.400 0.010 0.000 2.380 42 D HA 0.321 4.961 4.640 0.000 0.000 0.230 42 D C 0.467 176.772 176.300 0.009 0.000 1.154 42 D CA -0.052 53.952 54.000 0.006 0.000 0.859 42 D CB 1.298 42.101 40.800 0.005 0.000 1.045 42 D HN 0.467 nan 8.370 nan 0.000 0.495 43 L N 2.237 123.463 121.223 0.004 0.000 2.667 43 L HA 0.342 4.682 4.340 0.000 0.000 0.232 43 L C 0.895 177.769 176.870 0.006 0.000 1.138 43 L CA -0.314 54.532 54.840 0.009 0.000 0.921 43 L CB 0.246 42.308 42.059 0.004 0.000 1.180 43 L HN 0.314 nan 8.230 nan 0.000 0.487 44 A N 0.355 123.175 122.820 0.000 0.000 2.320 44 A HA 0.423 4.743 4.320 0.000 0.000 0.287 44 A C -1.688 175.892 177.584 -0.007 0.000 1.181 44 A CA -1.202 50.832 52.037 -0.005 0.000 0.831 44 A CB 0.404 19.400 19.000 -0.008 0.000 1.102 44 A HN -0.045 nan 8.150 nan 0.000 0.513 45 P HA -0.183 nan 4.420 nan 0.000 0.218 45 P C 1.118 178.405 177.300 -0.021 0.000 1.148 45 P CA 1.278 64.367 63.100 -0.017 0.000 0.822 45 P CB 0.237 31.926 31.700 -0.019 0.000 0.784 46 Q N -1.197 118.592 119.800 -0.018 0.000 2.170 46 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 46 Q C 1.516 177.503 176.000 -0.022 0.000 0.976 46 Q CA 1.420 57.210 55.803 -0.020 0.000 0.858 46 Q CB -1.088 27.639 28.738 -0.018 0.000 0.907 46 Q HN 0.208 nan 8.270 nan 0.000 0.433 47 G N 0.490 109.279 108.800 -0.019 0.000 2.273 47 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 47 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 47 G C 0.471 175.356 174.900 -0.024 0.000 1.047 47 G CA 0.500 45.588 45.100 -0.021 0.000 0.869 47 G HN 0.265 nan 8.290 nan 0.000 0.502 48 N N 0.414 119.102 118.700 -0.021 0.000 2.188 48 N HA -0.008 4.732 4.740 0.000 0.000 0.184 48 N C 2.606 178.104 175.510 -0.020 0.000 1.018 48 N CA 1.655 54.692 53.050 -0.022 0.000 0.858 48 N CB -0.492 37.985 38.487 -0.017 0.000 0.989 48 N HN 0.740 nan 8.380 nan 0.000 0.426 49 A N 0.417 123.229 122.820 -0.014 0.000 1.902 49 A HA -0.132 4.188 4.320 0.000 0.000 0.217 49 A C 2.358 179.939 177.584 -0.005 0.000 1.181 49 A CA 2.009 54.044 52.037 -0.004 0.000 0.623 49 A CB -1.051 17.951 19.000 0.003 0.000 0.818 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 T N -0.088 114.453 114.554 -0.021 0.000 2.737 50 T HA -0.101 4.249 4.350 0.000 0.000 0.265 50 T C 2.275 176.941 174.700 -0.056 0.000 1.038 50 T CA 1.724 63.795 62.100 -0.048 0.000 1.144 50 T CB -0.337 68.494 68.868 -0.062 0.000 0.866 50 T HN 0.477 nan 8.240 nan 0.000 0.434 51 S N 0.956 116.627 115.700 -0.048 0.000 2.368 51 S HA -0.017 4.453 4.470 0.000 0.000 0.225 51 S C 2.379 176.953 174.600 -0.044 0.000 1.030 51 S CA 1.044 59.215 58.200 -0.050 0.000 0.999 51 S CB -0.758 62.414 63.200 -0.046 0.000 0.844 51 S HN 0.639 nan 8.310 nan 0.000 0.459 52 G N 0.599 109.379 108.800 -0.033 0.000 2.559 52 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 52 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 52 G C 0.905 175.798 174.900 -0.011 0.000 1.126 52 G CA 0.346 45.432 45.100 -0.024 0.000 0.778 52 G HN 0.470 nan 8.290 nan 0.000 0.543 53 L N -0.064 121.149 121.223 -0.016 0.000 2.910 53 L HA 0.315 4.655 4.340 0.000 0.000 0.252 53 L C 1.688 178.536 176.870 -0.037 0.000 1.195 53 L CA 0.157 54.987 54.840 -0.017 0.000 1.003 53 L CB 0.329 42.381 42.059 -0.012 0.000 1.328 53 L HN 0.243 nan 8.230 nan 0.000 0.540 54 G N 0.856 109.633 108.800 -0.037 0.000 2.198 54 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 54 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 54 G C 0.010 174.876 174.900 -0.056 0.000 1.025 54 G CA 0.240 45.317 45.100 -0.037 0.000 0.769 54 G HN 0.162 nan 8.290 nan 0.000 0.507 55 V N 0.128 119.987 119.914 -0.091 0.000 2.483 55 V HA 0.693 4.813 4.120 0.000 0.000 0.295 55 V C 0.619 176.628 176.094 -0.142 0.000 1.035 55 V CA -0.706 61.501 62.300 -0.154 0.000 0.896 55 V CB 1.868 33.517 31.823 -0.290 0.000 0.986 55 V HN 0.402 nan 8.190 nan 0.000 0.447 56 R N 3.472 123.897 120.500 -0.124 0.000 2.407 56 R HA 0.711 5.051 4.340 0.000 0.000 0.298 56 R C -0.645 175.610 176.300 -0.075 0.000 1.166 56 R CA -0.215 55.835 56.100 -0.082 0.000 1.006 56 R CB 1.136 31.409 30.300 -0.046 0.000 1.145 56 R HN 0.849 nan 8.270 nan 0.000 0.538 57 A N 2.533 125.297 122.820 -0.094 0.000 2.320 57 A HA 0.385 4.705 4.320 0.000 0.000 0.334 57 A C 0.311 177.897 177.584 0.004 0.000 1.147 57 A CA -0.665 51.355 52.037 -0.029 0.000 0.820 57 A CB 1.194 20.160 19.000 -0.056 0.000 1.218 57 A HN 0.805 nan 8.150 nan 0.000 0.482 58 E N 0.425 120.634 120.200 0.014 0.000 2.276 58 E HA 0.038 4.388 4.350 0.000 0.000 0.193 58 E C 0.007 176.572 176.600 -0.059 0.000 0.983 58 E CA 0.646 57.037 56.400 -0.015 0.000 0.861 58 E CB 0.324 30.002 29.700 -0.037 0.000 0.817 58 E HN 0.605 nan 8.360 nan 0.000 0.485 59 R N -0.320 120.133 120.500 -0.078 0.000 2.750 59 R HA 0.628 4.968 4.340 0.000 0.000 0.281 59 R C 0.006 176.387 176.300 0.134 0.000 0.972 59 R CA -0.386 55.593 56.100 -0.203 0.000 0.912 59 R CB 2.293 32.368 30.300 -0.376 0.000 1.187 59 R HN 0.058 nan 8.270 nan 0.000 0.464 60 G N -0.288 108.745 108.800 0.389 0.000 2.694 60 G HA2 0.125 4.085 3.960 0.000 0.000 0.246 60 G HA3 0.125 4.085 3.960 0.000 0.000 0.246 60 G C -0.058 174.987 174.900 0.242 0.000 1.205 60 G CA -0.202 45.048 45.100 0.251 0.000 0.891 60 G HN 0.364 nan 8.290 nan 0.000 0.515 61 V N 0.018 120.023 119.914 0.150 0.000 2.469 61 V HA -0.155 3.965 4.120 0.000 0.000 0.251 61 V C 2.090 178.227 176.094 0.072 0.000 1.064 61 V CA 2.868 65.223 62.300 0.092 0.000 1.066 61 V CB -0.807 31.051 31.823 0.058 0.000 0.667 61 V HN 0.600 nan 8.190 nan 0.000 0.461 62 Y N 0.618 120.893 120.300 -0.041 0.000 2.165 62 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 62 Y C 2.552 178.297 175.900 -0.259 0.000 1.155 62 Y CA 2.430 60.420 58.100 -0.183 0.000 1.164 62 Y CB -0.295 37.984 38.460 -0.302 0.000 0.978 62 Y HN 0.514 nan 8.280 nan 0.000 0.513 63 H N -0.881 118.245 119.070 0.094 0.000 2.462 63 H HA -0.100 4.456 4.556 -0.000 0.000 0.292 63 H C 2.167 177.469 175.328 -0.044 0.000 1.049 63 H CA 1.285 57.344 56.048 0.020 0.000 1.334 63 H CB -0.192 29.625 29.762 0.092 0.000 1.404 63 H HN 0.410 nan 8.280 nan 0.000 0.544 64 L N 1.095 122.350 121.223 0.052 0.000 2.056 64 L HA -0.113 4.227 4.340 0.000 0.000 0.207 64 L C 2.152 178.989 176.870 -0.054 0.000 1.078 64 L CA 1.158 56.007 54.840 0.014 0.000 0.749 64 L CB -0.535 41.536 42.059 0.021 0.000 0.901 64 L HN 0.102 nan 8.230 nan 0.000 0.433 65 L N -0.740 120.403 121.223 -0.134 0.000 2.275 65 L HA -0.138 4.202 4.340 0.000 0.000 0.215 65 L C 1.842 178.591 176.870 -0.203 0.000 1.119 65 L CA 0.579 55.309 54.840 -0.183 0.000 0.790 65 L CB -0.545 41.351 42.059 -0.271 0.000 0.919 65 L HN 0.390 nan 8.230 nan 0.000 0.443 66 Q N -0.080 119.587 119.800 -0.223 0.000 2.280 66 Q HA 0.147 4.487 4.340 0.000 0.000 0.202 66 Q C 1.386 177.350 176.000 -0.060 0.000 0.903 66 Q CA 0.743 56.449 55.803 -0.162 0.000 0.948 66 Q CB 0.878 29.512 28.738 -0.173 0.000 1.058 66 Q HN 0.558 nan 8.270 nan 0.000 0.493 67 G N 0.734 109.508 108.800 -0.043 0.000 2.176 67 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 67 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 67 G C -0.004 174.901 174.900 0.008 0.000 0.986 67 G CA -0.337 44.754 45.100 -0.014 0.000 0.643 67 G HN 0.235 nan 8.290 nan 0.000 0.522 68 E N 1.400 121.616 120.200 0.027 0.000 2.354 68 E HA 0.355 4.705 4.350 0.000 0.000 0.269 68 E C -2.281 174.338 176.600 0.030 0.000 1.036 68 E CA -1.673 54.750 56.400 0.039 0.000 0.876 68 E CB 0.671 30.415 29.700 0.073 0.000 1.009 68 E HN 0.183 nan 8.360 nan 0.000 0.416 69 P HA -0.043 nan 4.420 nan 0.000 0.268 69 P C 0.858 178.174 177.300 0.027 0.000 1.204 69 P CA -0.204 62.909 63.100 0.021 0.000 0.768 69 P CB 0.496 32.203 31.700 0.012 0.000 0.842 70 L N 4.396 125.644 121.223 0.041 0.000 2.042 70 L HA -0.226 4.114 4.340 0.000 0.000 0.210 70 L C 1.703 178.596 176.870 0.040 0.000 1.076 70 L CA 2.113 56.986 54.840 0.055 0.000 0.749 70 L CB -1.141 40.975 42.059 0.095 0.000 0.893 70 L HN 0.272 nan 8.230 nan 0.000 0.432 71 E N -0.103 120.117 120.200 0.034 0.000 2.130 71 E HA -0.144 4.206 4.350 0.000 0.000 0.196 71 E C 1.973 178.545 176.600 -0.046 0.000 0.998 71 E CA 1.323 57.724 56.400 0.002 0.000 0.806 71 E CB -0.763 28.940 29.700 0.006 0.000 0.738 71 E HN 0.599 nan 8.360 nan 0.000 0.459 72 G N -0.921 107.858 108.800 -0.036 0.000 3.141 72 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 72 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 72 G C 0.985 175.842 174.900 -0.072 0.000 1.170 72 G CA -0.081 44.983 45.100 -0.060 0.000 0.769 72 G HN 0.148 nan 8.290 nan 0.000 0.546 73 L N 0.412 121.606 121.223 -0.049 0.000 2.642 73 L HA 0.211 4.551 4.340 0.000 0.000 0.233 73 L C 1.010 177.877 176.870 -0.005 0.000 1.077 73 L CA -0.086 54.747 54.840 -0.012 0.000 0.879 73 L CB 0.441 42.527 42.059 0.044 0.000 1.151 73 L HN 0.095 nan 8.230 nan 0.000 0.495 74 V N -2.668 117.195 119.914 -0.086 0.000 2.775 74 V HA 0.227 4.347 4.120 0.000 0.000 0.299 74 V C -0.265 175.704 176.094 -0.209 0.000 1.062 74 V CA -0.315 61.913 62.300 -0.120 0.000 1.063 74 V CB 0.565 32.200 31.823 -0.314 0.000 0.994 74 V HN 0.100 nan 8.190 nan 0.000 0.483 75 H N 4.448 123.441 119.070 -0.130 0.000 2.505 75 H HA 0.456 5.012 4.556 0.000 0.000 0.338 75 H C -2.565 172.741 175.328 -0.036 0.000 1.057 75 H CA -1.645 54.352 56.048 -0.085 0.000 1.202 75 H CB 2.508 32.237 29.762 -0.054 0.000 1.466 75 H HN 0.601 nan 8.280 nan 0.000 0.499 76 P HA 0.066 nan 4.420 nan 0.000 0.282 76 P C -0.646 176.625 177.300 -0.047 0.000 1.262 76 P CA -0.388 62.790 63.100 0.129 0.000 0.773 76 P CB 1.201 32.969 31.700 0.113 0.000 0.879 77 V N -0.563 119.198 119.914 -0.255 0.000 2.711 77 V HA 0.390 4.510 4.120 0.000 0.000 0.304 77 V C -0.030 175.625 176.094 -0.731 0.000 1.097 77 V CA -0.946 61.102 62.300 -0.421 0.000 0.906 77 V CB 1.368 32.938 31.823 -0.421 0.000 1.015 77 V HN 0.545 nan 8.190 nan 0.000 0.427 78 D N 3.351 123.527 120.400 -0.373 0.000 2.701 78 D HA -0.084 4.556 4.640 0.000 0.000 0.235 78 D C 1.447 177.668 176.300 -0.131 0.000 1.155 78 D CA 2.625 56.490 54.000 -0.226 0.000 0.649 78 D CB -1.122 39.612 40.800 -0.111 0.000 1.050 78 D HN 2.457 nan 8.370 nan 0.000 0.425 79 G N -1.603 107.117 108.800 -0.134 0.000 2.199 79 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 79 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 79 G C 0.307 175.247 174.900 0.067 0.000 0.982 79 G CA 0.632 45.726 45.100 -0.009 0.000 0.632 79 G HN 0.949 nan 8.290 nan 0.000 0.529 80 F N -1.418 118.513 119.950 -0.032 0.000 2.814 80 F HA 0.892 5.419 4.527 -0.000 0.000 0.353 80 F C 0.043 175.881 175.800 0.064 0.000 1.177 80 F CA -2.077 55.904 58.000 -0.032 0.000 1.036 80 F CB 0.628 39.622 39.000 -0.010 0.000 1.455 80 F HN 0.070 nan 8.300 nan 0.000 0.520 81 H N 0.040 119.300 119.070 0.316 0.000 2.524 81 H HA 0.649 5.205 4.556 0.000 0.000 0.353 81 H C -1.594 173.851 175.328 0.195 0.000 1.136 81 H CA -1.078 55.073 56.048 0.172 0.000 1.193 81 H CB 2.470 32.375 29.762 0.238 0.000 1.558 81 H HN 0.611 nan 8.280 nan 0.000 0.515 82 L N 3.748 125.110 121.223 0.231 0.000 2.333 82 L HA 0.310 4.650 4.340 0.000 0.000 0.280 82 L C -1.658 175.281 176.870 0.116 0.000 1.004 82 L CA -0.863 54.075 54.840 0.164 0.000 0.820 82 L CB 1.273 43.391 42.059 0.098 0.000 1.247 82 L HN 0.462 nan 8.230 nan 0.000 0.416 83 L N 8.824 130.093 121.223 0.076 0.000 2.287 83 L HA 0.630 4.970 4.340 0.000 0.000 0.280 83 L C -2.308 174.595 176.870 0.054 0.000 1.055 83 L CA -2.002 52.878 54.840 0.066 0.000 0.863 83 L CB 0.476 42.553 42.059 0.030 0.000 1.245 83 L HN 0.494 nan 8.230 nan 0.000 0.432 84 P HA 0.177 nan 4.420 nan 0.000 0.272 84 P C -0.865 176.453 177.300 0.031 0.000 1.230 84 P CA -0.363 62.736 63.100 -0.002 0.000 0.788 84 P CB 0.971 32.609 31.700 -0.103 0.000 0.949 85 A N 2.093 124.918 122.820 0.008 0.000 2.302 85 A HA 0.676 4.996 4.320 0.000 0.000 0.285 85 A C 0.458 178.051 177.584 0.015 0.000 1.105 85 A CA -0.045 52.004 52.037 0.019 0.000 0.816 85 A CB 0.032 19.032 19.000 0.000 0.000 1.067 85 A HN 0.689 nan 8.150 nan 0.000 0.489 86 T N -1.652 112.915 114.554 0.022 0.000 2.865 86 T HA 0.657 5.007 4.350 0.000 0.000 0.294 86 T C -2.392 172.283 174.700 -0.041 0.000 1.119 86 T CA -1.223 60.884 62.100 0.011 0.000 1.007 86 T CB 1.645 70.563 68.868 0.083 0.000 1.225 86 T HN 0.332 nan 8.240 nan 0.000 0.515 87 P HA -0.019 nan 4.420 nan 0.000 0.228 87 P C 0.258 177.464 177.300 -0.157 0.000 1.151 87 P CA 0.966 64.016 63.100 -0.083 0.000 0.770 87 P CB -0.219 31.442 31.700 -0.065 0.000 0.786 88 D N -0.042 120.203 120.400 -0.259 0.000 2.310 88 D HA -0.065 4.575 4.640 0.000 0.000 0.212 88 D C 1.926 177.937 176.300 -0.482 0.000 0.965 88 D CA 0.552 54.204 54.000 -0.580 0.000 0.879 88 D CB -0.549 39.519 40.800 -1.219 0.000 0.921 88 D HN 0.201 nan 8.370 nan 0.000 0.510 89 L N 0.301 121.399 121.223 -0.209 0.000 2.362 89 L HA -0.104 4.236 4.340 0.000 0.000 0.219 89 L C 2.009 178.849 176.870 -0.051 0.000 1.134 89 L CA 0.258 55.063 54.840 -0.058 0.000 0.807 89 L CB -0.199 41.855 42.059 -0.008 0.000 0.927 89 L HN 0.070 nan 8.230 nan 0.000 0.447 90 V N 0.258 120.122 119.914 -0.083 0.000 2.261 90 V HA -0.210 3.910 4.120 0.000 0.000 0.246 90 V C 2.591 178.658 176.094 -0.046 0.000 1.047 90 V CA 2.150 64.416 62.300 -0.057 0.000 1.015 90 V CB -1.102 30.683 31.823 -0.062 0.000 0.642 90 V HN 0.557 nan 8.190 nan 0.000 0.446 91 G N -0.758 107.998 108.800 -0.073 0.000 2.448 91 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 91 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 91 G C 1.721 176.636 174.900 0.024 0.000 1.135 91 G CA 0.854 45.933 45.100 -0.035 0.000 0.784 91 G HN 0.600 nan 8.290 nan 0.000 0.543 92 A N 0.234 123.086 122.820 0.053 0.000 1.978 92 A HA -0.082 4.238 4.320 0.000 0.000 0.220 92 A C 2.433 180.057 177.584 0.067 0.000 1.170 92 A CA 2.398 54.523 52.037 0.146 0.000 0.636 92 A CB -0.998 18.136 19.000 0.223 0.000 0.810 92 A HN 0.343 nan 8.150 nan 0.000 0.448 93 T N -1.248 113.325 114.554 0.032 0.000 2.803 93 T HA -0.103 4.247 4.350 0.000 0.000 0.269 93 T C 1.642 176.351 174.700 0.014 0.000 1.052 93 T CA 1.946 64.055 62.100 0.016 0.000 1.136 93 T CB -0.287 68.583 68.868 0.003 0.000 0.864 93 T HN 0.152 nan 8.240 nan 0.000 0.467 94 V N 0.472 120.396 119.914 0.016 0.000 2.575 94 V HA 0.062 4.182 4.120 0.000 0.000 0.242 94 V C 2.398 178.503 176.094 0.018 0.000 1.045 94 V CA 1.244 63.551 62.300 0.012 0.000 1.065 94 V CB -0.411 31.416 31.823 0.008 0.000 0.717 94 V HN 0.475 nan 8.190 nan 0.000 0.467 95 E N 0.617 120.836 120.200 0.033 0.000 2.118 95 E HA -0.172 4.178 4.350 0.000 0.000 0.195 95 E C 1.940 178.549 176.600 0.016 0.000 0.992 95 E CA 1.193 57.613 56.400 0.034 0.000 0.804 95 E CB -0.161 29.581 29.700 0.071 0.000 0.741 95 E HN 0.479 nan 8.360 nan 0.000 0.458 96 L N 0.778 122.011 121.223 0.016 0.000 2.599 96 L HA 0.106 4.446 4.340 0.000 0.000 0.230 96 L C 0.809 177.678 176.870 -0.002 0.000 1.141 96 L CA -0.631 54.209 54.840 0.001 0.000 0.877 96 L CB -0.122 41.938 42.059 0.002 0.000 1.009 96 L HN -0.024 nan 8.230 nan 0.000 0.447 97 A N 0.371 123.192 122.820 0.001 0.000 2.522 97 A HA 0.394 4.714 4.320 0.000 0.000 0.256 97 A C 1.416 178.998 177.584 -0.004 0.000 1.086 97 A CA 0.706 52.743 52.037 -0.001 0.000 0.763 97 A CB -0.301 18.699 19.000 0.000 0.000 1.024 97 A HN 0.562 nan 8.150 nan 0.000 0.502 98 G N 0.972 109.768 108.800 -0.005 0.000 2.176 98 G HA2 0.154 4.114 3.960 0.000 0.000 0.253 98 G HA3 0.154 4.114 3.960 0.000 0.000 0.253 98 G C 0.437 175.332 174.900 -0.009 0.000 0.979 98 G CA 0.383 45.479 45.100 -0.006 0.000 0.641 98 G HN 2.293 nan 8.290 nan 0.000 0.530 99 A N 0.411 123.225 122.820 -0.010 0.000 3.297 99 A HA 0.790 5.110 4.320 0.000 0.000 0.304 99 A C -0.616 176.959 177.584 -0.015 0.000 0.963 99 A CA -0.049 51.980 52.037 -0.015 0.000 0.935 99 A CB 0.813 19.801 19.000 -0.020 0.000 1.093 99 A HN 0.155 nan 8.150 nan 0.000 0.480 100 P HA -0.108 nan 4.420 nan 0.000 0.226 100 P C 1.045 178.337 177.300 -0.013 0.000 1.153 100 P CA 1.660 64.753 63.100 -0.011 0.000 0.777 100 P CB -0.054 31.641 31.700 -0.009 0.000 0.794 101 T N -4.780 109.766 114.554 -0.014 0.000 3.145 101 T HA 0.486 4.836 4.350 0.000 0.000 0.255 101 T C 1.724 176.413 174.700 -0.018 0.000 1.039 101 T CA 0.301 62.392 62.100 -0.014 0.000 0.928 101 T CB -0.361 68.500 68.868 -0.011 0.000 1.029 101 T HN -0.054 nan 8.240 nan 0.000 0.554 102 A N 1.844 124.650 122.820 -0.024 0.000 1.883 102 A HA 0.068 4.388 4.320 0.000 0.000 0.217 102 A C 2.139 179.703 177.584 -0.034 0.000 1.186 102 A CA 1.565 53.582 52.037 -0.034 0.000 0.624 102 A CB -0.850 18.122 19.000 -0.046 0.000 0.822 102 A HN 0.506 nan 8.150 nan 0.000 0.444 103 L N -0.180 121.026 121.223 -0.028 0.000 2.027 103 L HA -0.086 4.254 4.340 0.000 0.000 0.206 103 L C 2.467 179.328 176.870 -0.016 0.000 1.074 103 L CA 2.445 57.271 54.840 -0.024 0.000 0.745 103 L CB -0.656 41.391 42.059 -0.019 0.000 0.898 103 L HN 0.486 nan 8.230 nan 0.000 0.433 104 R N -0.557 119.935 120.500 -0.013 0.000 2.103 104 R HA -0.174 4.166 4.340 0.000 0.000 0.242 104 R C 1.882 178.179 176.300 -0.005 0.000 1.142 104 R CA 1.756 57.852 56.100 -0.007 0.000 0.960 104 R CB -0.171 30.125 30.300 -0.007 0.000 0.858 104 R HN 0.408 nan 8.270 nan 0.000 0.439 105 E N -0.387 119.807 120.200 -0.009 0.000 2.358 105 E HA -0.057 4.293 4.350 0.000 0.000 0.195 105 E C 1.372 177.967 176.600 -0.008 0.000 1.010 105 E CA 0.977 57.373 56.400 -0.008 0.000 0.856 105 E CB 0.302 29.994 29.700 -0.012 0.000 0.795 105 E HN 0.513 nan 8.360 nan 0.000 0.504 106 A N 0.443 123.256 122.820 -0.011 0.000 2.169 106 A HA 0.167 4.487 4.320 0.000 0.000 0.210 106 A C 1.275 178.861 177.584 0.004 0.000 1.168 106 A CA -0.238 51.793 52.037 -0.010 0.000 0.813 106 A CB 0.077 19.061 19.000 -0.026 0.000 0.861 106 A HN 0.102 nan 8.150 nan 0.000 0.481 107 L N 2.411 123.638 121.223 0.007 0.000 2.448 107 L HA 0.131 4.471 4.340 0.000 0.000 0.278 107 L C 0.044 176.937 176.870 0.038 0.000 1.201 107 L CA -0.389 54.463 54.840 0.020 0.000 1.036 107 L CB 0.051 42.117 42.059 0.011 0.000 1.325 107 L HN 0.198 nan 8.230 nan 0.000 0.441 108 R N 2.362 122.893 120.500 0.051 0.000 3.657 108 R HA 0.073 4.413 4.340 0.000 0.000 0.220 108 R C 0.086 176.453 176.300 0.112 0.000 1.548 108 R CA -0.165 55.973 56.100 0.063 0.000 1.465 108 R CB -0.227 30.104 30.300 0.051 0.000 1.330 108 R HN 0.523 nan 8.270 nan 0.000 0.707 109 D N -0.435 120.044 120.400 0.132 0.000 2.463 109 D HA -0.063 4.577 4.640 0.000 0.000 0.224 109 D C 1.016 177.464 176.300 0.246 0.000 1.174 109 D CA -0.212 53.941 54.000 0.256 0.000 0.829 109 D CB 0.375 41.285 40.800 0.185 0.000 0.993 109 D HN 0.214 nan 8.370 nan 0.000 0.497 110 E N 0.784 121.061 120.200 0.129 0.000 2.331 110 E HA -0.143 4.207 4.350 0.000 0.000 0.199 110 E C 1.584 178.213 176.600 0.048 0.000 1.008 110 E CA 1.088 57.537 56.400 0.081 0.000 0.843 110 E CB -0.924 28.802 29.700 0.044 0.000 0.761 110 E HN 0.386 nan 8.360 nan 0.000 0.507 111 G N -0.494 108.313 108.800 0.012 0.000 2.920 111 G HA2 0.025 3.985 3.960 0.000 0.000 0.208 111 G HA3 0.025 3.985 3.960 0.000 0.000 0.208 111 G C -0.187 174.524 174.900 -0.314 0.000 1.159 111 G CA -0.172 44.830 45.100 -0.164 0.000 0.784 111 G HN 0.136 nan 8.290 nan 0.000 0.535 112 Y N -0.447 119.872 120.300 0.032 0.000 2.487 112 Y HA 0.342 4.892 4.550 0.000 0.000 0.337 112 Y C 0.841 176.751 175.900 0.017 0.000 1.076 112 Y CA -1.159 56.958 58.100 0.028 0.000 1.115 112 Y CB 1.791 40.276 38.460 0.042 0.000 1.235 112 Y HN -0.083 nan 8.280 nan 0.000 0.468 113 D N 1.026 121.529 120.400 0.171 0.000 2.162 113 D HA 0.082 4.722 4.640 0.000 0.000 0.205 113 D C -0.154 176.200 176.300 0.089 0.000 0.964 113 D CA 1.373 55.430 54.000 0.095 0.000 0.847 113 D CB 0.526 41.364 40.800 0.063 0.000 0.988 113 D HN 0.296 nan 8.370 nan 0.000 0.480 114 L N 0.354 121.636 121.223 0.098 0.000 2.409 114 L HA 0.438 4.778 4.340 0.000 0.000 0.262 114 L C -1.054 175.822 176.870 0.011 0.000 0.992 114 L CA -0.823 54.043 54.840 0.043 0.000 0.817 114 L CB 3.337 45.403 42.059 0.010 0.000 1.350 114 L HN -0.356 nan 8.230 nan 0.000 0.411 115 V N 3.506 123.406 119.914 -0.024 0.000 2.531 115 V HA 0.479 4.599 4.120 0.000 0.000 0.301 115 V C -0.378 175.676 176.094 -0.067 0.000 1.034 115 V CA -0.430 61.824 62.300 -0.076 0.000 0.865 115 V CB 2.060 33.840 31.823 -0.070 0.000 0.995 115 V HN 0.477 nan 8.190 nan 0.000 0.424 116 L N 5.847 127.017 121.223 -0.089 0.000 2.307 116 L HA 0.633 4.973 4.340 0.000 0.000 0.284 116 L C -0.813 176.020 176.870 -0.061 0.000 1.023 116 L CA -0.529 54.265 54.840 -0.077 0.000 0.810 116 L CB 1.651 43.644 42.059 -0.111 0.000 1.231 116 L HN 0.425 nan 8.230 nan 0.000 0.423 117 L N 2.683 123.881 121.223 -0.043 0.000 2.294 117 L HA 0.386 4.726 4.340 0.000 0.000 0.283 117 L C -0.621 176.234 176.870 -0.025 0.000 1.015 117 L CA -0.526 54.295 54.840 -0.031 0.000 0.831 117 L CB 1.665 43.710 42.059 -0.024 0.000 1.217 117 L HN 0.481 nan 8.230 nan 0.000 0.420 118 D N 3.138 123.525 120.400 -0.022 0.000 2.347 118 D HA 0.495 5.135 4.640 0.000 0.000 0.235 118 D C -0.299 175.994 176.300 -0.011 0.000 1.149 118 D CA 0.050 54.039 54.000 -0.018 0.000 0.850 118 D CB 1.545 42.334 40.800 -0.018 0.000 1.061 118 D HN 0.574 nan 8.370 nan 0.000 0.487 119 A N 4.929 127.743 122.820 -0.010 0.000 2.306 119 A HA 0.717 5.037 4.320 0.000 0.000 0.330 119 A C -2.393 175.186 177.584 -0.008 0.000 1.146 119 A CA -1.287 50.745 52.037 -0.008 0.000 0.827 119 A CB 0.931 19.926 19.000 -0.009 0.000 1.178 119 A HN 0.520 nan 8.150 nan 0.000 0.490 120 P HA 0.253 nan 4.420 nan 0.000 0.276 120 P C -2.748 174.546 177.300 -0.010 0.000 1.252 120 P CA -1.630 61.465 63.100 -0.009 0.000 0.802 120 P CB 0.214 31.909 31.700 -0.009 0.000 1.035 121 P HA 0.061 nan 4.420 nan 0.000 0.244 121 P C -0.366 176.923 177.300 -0.018 0.000 1.769 121 P CA 0.449 63.540 63.100 -0.015 0.000 1.102 121 P CB -0.500 31.191 31.700 -0.016 0.000 1.937 122 S N 2.057 117.747 115.700 -0.017 0.000 2.656 122 S HA 0.251 4.721 4.470 0.000 0.000 0.265 122 S C -0.748 173.842 174.600 -0.016 0.000 1.132 122 S CA -0.846 57.343 58.200 -0.018 0.000 0.819 122 S CB 0.892 64.083 63.200 -0.016 0.000 1.119 122 S HN 0.122 nan 8.310 nan 0.000 0.476 123 L N 2.759 123.974 121.223 -0.015 0.000 3.154 123 L HA 0.426 4.766 4.340 0.000 0.000 0.266 123 L C 0.819 177.683 176.870 -0.011 0.000 1.300 123 L CA 0.153 54.985 54.840 -0.013 0.000 1.028 123 L CB -0.484 41.566 42.059 -0.014 0.000 1.412 123 L HN 1.024 nan 8.230 nan 0.000 0.564 124 S N -0.686 115.009 115.700 -0.010 0.000 2.617 124 S HA 0.290 4.760 4.470 0.000 0.000 0.259 124 S C -1.530 173.067 174.600 -0.005 0.000 1.301 124 S CA -0.705 57.491 58.200 -0.007 0.000 0.984 124 S CB 0.670 63.866 63.200 -0.006 0.000 0.954 124 S HN 0.107 nan 8.310 nan 0.000 0.572 125 P HA -0.048 nan 4.420 nan 0.000 0.218 125 P C 1.369 178.669 177.300 -0.001 0.000 1.146 125 P CA 1.016 64.115 63.100 -0.002 0.000 0.813 125 P CB -0.070 31.630 31.700 0.001 0.000 0.778 126 L N -1.665 119.559 121.223 0.002 0.000 2.056 126 L HA -0.142 4.198 4.340 0.000 0.000 0.207 126 L C 2.247 179.115 176.870 -0.003 0.000 1.078 126 L CA 1.664 56.506 54.840 0.003 0.000 0.749 126 L CB -1.370 40.693 42.059 0.007 0.000 0.901 126 L HN 0.013 nan 8.230 nan 0.000 0.433 127 T N 0.132 114.683 114.554 -0.005 0.000 2.821 127 T HA -0.107 4.243 4.350 0.000 0.000 0.267 127 T C 1.976 176.671 174.700 -0.009 0.000 1.046 127 T CA 0.992 63.087 62.100 -0.008 0.000 1.139 127 T CB -0.147 68.715 68.868 -0.010 0.000 0.871 127 T HN 0.171 nan 8.240 nan 0.000 0.454 128 L N 1.149 122.367 121.223 -0.008 0.000 2.046 128 L HA -0.106 4.234 4.340 0.000 0.000 0.208 128 L C 2.659 179.523 176.870 -0.009 0.000 1.077 128 L CA 1.066 55.900 54.840 -0.009 0.000 0.747 128 L CB -0.559 41.495 42.059 -0.008 0.000 0.896 128 L HN 0.298 nan 8.230 nan 0.000 0.432 129 N N -0.007 118.687 118.700 -0.009 0.000 2.188 129 N HA -0.145 4.595 4.740 0.000 0.000 0.184 129 N C 1.854 177.357 175.510 -0.010 0.000 1.018 129 N CA 1.389 54.433 53.050 -0.010 0.000 0.858 129 N CB 0.055 38.535 38.487 -0.011 0.000 0.989 129 N HN 0.318 nan 8.380 nan 0.000 0.426 130 A N 1.384 124.198 122.820 -0.010 0.000 1.898 130 A HA -0.041 4.279 4.320 0.000 0.000 0.216 130 A C 2.300 179.877 177.584 -0.011 0.000 1.181 130 A CA 0.837 52.867 52.037 -0.011 0.000 0.620 130 A CB -0.607 18.387 19.000 -0.011 0.000 0.819 130 A HN 0.178 nan 8.150 nan 0.000 0.442 131 L N -0.991 120.225 121.223 -0.011 0.000 2.156 131 L HA -0.097 4.243 4.340 0.000 0.000 0.208 131 L C 2.889 179.752 176.870 -0.010 0.000 1.095 131 L CA 0.855 55.688 54.840 -0.011 0.000 0.770 131 L CB -0.396 41.655 42.059 -0.013 0.000 0.914 131 L HN 0.429 nan 8.230 nan 0.000 0.439 132 A N -0.314 122.501 122.820 -0.010 0.000 2.067 132 A HA 0.125 4.445 4.320 0.000 0.000 0.217 132 A C 2.368 179.948 177.584 -0.008 0.000 1.156 132 A CA 1.233 53.265 52.037 -0.009 0.000 0.683 132 A CB -0.273 18.722 19.000 -0.009 0.000 0.808 132 A HN 0.353 nan 8.150 nan 0.000 0.455 133 A N -0.488 122.327 122.820 -0.008 0.000 2.044 133 A HA 0.634 4.954 4.320 0.000 0.000 0.213 133 A C 1.476 179.057 177.584 -0.006 0.000 1.169 133 A CA 0.801 52.834 52.037 -0.007 0.000 0.724 133 A CB -0.585 18.410 19.000 -0.009 0.000 0.840 133 A HN 0.815 nan 8.150 nan 0.000 0.463 134 A N -0.248 122.568 122.820 -0.007 0.000 2.313 134 A HA 0.527 4.847 4.320 0.000 0.000 0.261 134 A C 0.540 178.122 177.584 -0.004 0.000 1.090 134 A CA 0.185 52.218 52.037 -0.006 0.000 0.807 134 A CB 0.314 19.309 19.000 -0.008 0.000 1.055 134 A HN 0.315 nan 8.150 nan 0.000 0.492 135 E N -0.588 119.611 120.200 -0.002 0.000 2.399 135 E HA 0.286 4.636 4.350 0.000 0.000 0.205 135 E C 0.692 177.290 176.600 -0.004 0.000 0.906 135 E CA 0.759 57.158 56.400 -0.002 0.000 0.998 135 E CB 0.832 30.533 29.700 0.002 0.000 1.002 135 E HN 0.786 nan 8.360 nan 0.000 0.501 136 G N -0.128 108.671 108.800 -0.002 0.000 2.619 136 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 136 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 136 G C -1.342 173.559 174.900 0.002 0.000 1.334 136 G CA -0.547 44.553 45.100 -0.001 0.000 0.934 136 G HN -0.044 nan 8.290 nan 0.000 0.476 137 V N 0.553 120.467 119.914 0.001 0.000 2.588 137 V HA 0.519 4.639 4.120 0.000 0.000 0.304 137 V C -0.445 175.666 176.094 0.027 0.000 1.042 137 V CA -0.759 61.544 62.300 0.004 0.000 0.877 137 V CB 1.820 33.634 31.823 -0.015 0.000 0.996 137 V HN 0.574 nan 8.190 nan 0.000 0.425 138 V N 5.252 125.198 119.914 0.054 0.000 2.370 138 V HA 0.402 4.522 4.120 0.000 0.000 0.283 138 V C -0.189 175.948 176.094 0.071 0.000 1.023 138 V CA -0.500 61.872 62.300 0.119 0.000 0.857 138 V CB 1.915 33.821 31.823 0.139 0.000 0.985 138 V HN 0.634 nan 8.190 nan 0.000 0.443 139 V N 8.414 128.363 119.914 0.058 0.000 2.318 139 V HA 0.328 4.448 4.120 0.000 0.000 0.271 139 V C -2.382 173.739 176.094 0.045 0.000 1.030 139 V CA -1.918 60.392 62.300 0.017 0.000 0.844 139 V CB 1.385 33.180 31.823 -0.047 0.000 1.015 139 V HN 0.729 nan 8.190 nan 0.000 0.460 140 P HA 0.301 nan 4.420 nan 0.000 0.281 140 P C -0.783 176.546 177.300 0.048 0.000 1.252 140 P CA -0.130 63.009 63.100 0.065 0.000 0.778 140 P CB 1.111 32.852 31.700 0.069 0.000 0.895 141 V N 4.185 124.133 119.914 0.057 0.000 2.409 141 V HA 0.250 4.370 4.120 0.000 0.000 0.290 141 V C 0.304 176.442 176.094 0.074 0.000 1.017 141 V CA -0.699 61.631 62.300 0.051 0.000 0.841 141 V CB 1.211 33.059 31.823 0.041 0.000 1.003 141 V HN 0.514 nan 8.190 nan 0.000 0.426 142 Q N 3.220 123.063 119.800 0.072 0.000 2.361 142 Q HA 0.297 4.637 4.340 0.000 0.000 0.276 142 Q C 0.808 176.867 176.000 0.099 0.000 1.022 142 Q CA 0.153 56.008 55.803 0.087 0.000 0.898 142 Q CB 1.095 29.880 28.738 0.078 0.000 1.246 142 Q HN 0.943 nan 8.270 nan 0.000 0.410 143 A N 5.101 127.997 122.820 0.126 0.000 2.958 143 A HA 0.102 4.422 4.320 0.000 0.000 0.247 143 A C -0.496 177.142 177.584 0.090 0.000 1.679 143 A CA 0.235 52.359 52.037 0.145 0.000 1.345 143 A CB -0.264 18.880 19.000 0.241 0.000 1.013 143 A HN 0.783 nan 8.150 nan 0.000 0.641 144 E N -1.815 118.432 120.200 0.079 0.000 2.450 144 E HA 0.278 4.628 4.350 0.000 0.000 0.272 144 E C -0.066 176.576 176.600 0.070 0.000 0.967 144 E CA -0.830 55.610 56.400 0.067 0.000 0.818 144 E CB 0.568 30.305 29.700 0.061 0.000 1.401 144 E HN 0.264 nan 8.360 nan 0.000 0.450 145 Y N 0.795 121.050 120.300 -0.075 0.000 2.114 145 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 145 Y C 1.778 177.651 175.900 -0.045 0.000 1.143 145 Y CA 1.882 59.915 58.100 -0.112 0.000 1.135 145 Y CB -0.243 38.070 38.460 -0.245 0.000 0.980 145 Y HN 0.621 nan 8.280 nan 0.000 0.499 146 Y N 0.152 120.289 120.300 -0.271 0.000 2.114 146 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 146 Y C 2.779 178.521 175.900 -0.264 0.000 1.165 146 Y CA 1.278 59.165 58.100 -0.354 0.000 1.148 146 Y CB -1.447 36.952 38.460 -0.101 0.000 0.972 146 Y HN 0.269 nan 8.280 nan 0.000 0.504 147 A N -0.409 122.425 122.820 0.023 0.000 1.902 147 A HA -0.156 4.164 4.320 0.000 0.000 0.217 147 A C 2.261 179.822 177.584 -0.038 0.000 1.181 147 A CA 1.578 53.617 52.037 0.003 0.000 0.623 147 A CB -1.086 17.935 19.000 0.036 0.000 0.818 147 A HN 0.416 nan 8.150 nan 0.000 0.443 148 L N 0.023 121.208 121.223 -0.063 0.000 2.017 148 L HA -0.145 4.195 4.340 0.000 0.000 0.208 148 L C 2.258 179.073 176.870 -0.092 0.000 1.073 148 L CA 2.629 57.443 54.840 -0.044 0.000 0.745 148 L CB -0.598 41.454 42.059 -0.011 0.000 0.894 148 L HN 0.494 nan 8.230 nan 0.000 0.432 149 E N -0.179 119.870 120.200 -0.251 0.000 2.209 149 E HA -0.174 4.176 4.350 0.000 0.000 0.196 149 E C 1.906 178.450 176.600 -0.094 0.000 0.993 149 E CA 1.202 57.468 56.400 -0.223 0.000 0.819 149 E CB -0.282 29.133 29.700 -0.475 0.000 0.745 149 E HN 0.633 nan 8.360 nan 0.000 0.477 150 G N 0.152 108.903 108.800 -0.080 0.000 2.623 150 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 150 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 150 G C 1.700 176.581 174.900 -0.032 0.000 1.138 150 G CA 0.422 45.495 45.100 -0.045 0.000 0.794 150 G HN 0.178 nan 8.290 nan 0.000 0.535 151 V N 1.803 121.700 119.914 -0.028 0.000 2.282 151 V HA -0.246 3.874 4.120 0.000 0.000 0.249 151 V C 3.321 179.394 176.094 -0.035 0.000 1.057 151 V CA 2.167 64.434 62.300 -0.056 0.000 1.032 151 V CB -0.973 30.822 31.823 -0.047 0.000 0.645 151 V HN 0.449 nan 8.190 nan 0.000 0.447 152 A N 0.596 123.452 122.820 0.060 0.000 1.873 152 A HA -0.181 4.139 4.320 0.000 0.000 0.218 152 A C 2.446 180.050 177.584 0.034 0.000 1.193 152 A CA 2.307 54.401 52.037 0.094 0.000 0.629 152 A CB -1.405 17.659 19.000 0.107 0.000 0.826 152 A HN 0.559 nan 8.150 nan 0.000 0.447 153 G N -0.631 108.178 108.800 0.015 0.000 2.422 153 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 153 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 153 G C 1.591 176.483 174.900 -0.015 0.000 1.146 153 G CA 0.966 46.067 45.100 0.003 0.000 0.769 153 G HN 0.515 nan 8.290 nan 0.000 0.547 154 L N -0.004 121.200 121.223 -0.032 0.000 2.017 154 L HA 0.069 4.409 4.340 0.000 0.000 0.208 154 L C 2.730 179.566 176.870 -0.057 0.000 1.073 154 L CA 1.011 55.823 54.840 -0.047 0.000 0.745 154 L CB -0.147 41.874 42.059 -0.064 0.000 0.894 154 L HN 0.177 nan 8.230 nan 0.000 0.432 155 L N -0.317 120.860 121.223 -0.076 0.000 2.141 155 L HA -0.152 4.188 4.340 0.000 0.000 0.209 155 L C 2.777 179.627 176.870 -0.033 0.000 1.094 155 L CA 0.897 55.689 54.840 -0.080 0.000 0.763 155 L CB -0.792 41.197 42.059 -0.117 0.000 0.908 155 L HN 0.360 nan 8.230 nan 0.000 0.437 156 A N -0.404 122.408 122.820 -0.013 0.000 1.930 156 A HA -0.149 4.171 4.320 0.000 0.000 0.217 156 A C 2.357 179.937 177.584 -0.007 0.000 1.175 156 A CA 2.042 54.080 52.037 0.000 0.000 0.627 156 A CB -0.681 18.326 19.000 0.011 0.000 0.815 156 A HN 0.339 nan 8.150 nan 0.000 0.443 157 T N 0.578 115.124 114.554 -0.014 0.000 2.777 157 T HA -0.044 4.306 4.350 0.000 0.000 0.266 157 T C 1.786 176.476 174.700 -0.017 0.000 1.040 157 T CA 1.319 63.410 62.100 -0.015 0.000 1.141 157 T CB -0.371 68.486 68.868 -0.018 0.000 0.868 157 T HN 0.364 nan 8.240 nan 0.000 0.444 158 L N 0.900 122.107 121.223 -0.025 0.000 2.127 158 L HA -0.122 4.218 4.340 0.000 0.000 0.211 158 L C 2.764 179.622 176.870 -0.020 0.000 1.089 158 L CA 1.282 56.106 54.840 -0.027 0.000 0.757 158 L CB -0.487 41.548 42.059 -0.040 0.000 0.899 158 L HN 0.255 nan 8.230 nan 0.000 0.434 159 E N 0.809 120.999 120.200 -0.016 0.000 2.106 159 E HA -0.211 4.139 4.350 0.000 0.000 0.192 159 E C 1.923 178.519 176.600 -0.007 0.000 0.984 159 E CA 1.307 57.702 56.400 -0.009 0.000 0.806 159 E CB 0.002 29.700 29.700 -0.003 0.000 0.750 159 E HN 0.424 nan 8.360 nan 0.000 0.458 160 E N -0.392 119.804 120.200 -0.006 0.000 2.153 160 E HA -0.124 4.226 4.350 0.000 0.000 0.194 160 E C 2.050 178.646 176.600 -0.006 0.000 0.988 160 E CA 1.140 57.537 56.400 -0.005 0.000 0.811 160 E CB 0.117 29.814 29.700 -0.005 0.000 0.746 160 E HN 0.162 nan 8.360 nan 0.000 0.466 161 V N 1.054 120.963 119.914 -0.009 0.000 2.283 161 V HA -0.211 3.909 4.120 0.000 0.000 0.243 161 V C 2.387 178.476 176.094 -0.008 0.000 1.039 161 V CA 1.715 64.009 62.300 -0.009 0.000 1.016 161 V CB -0.424 31.392 31.823 -0.012 0.000 0.650 161 V HN 0.167 nan 8.190 nan 0.000 0.449 162 R N 0.209 120.704 120.500 -0.009 0.000 2.193 162 R HA -0.105 4.235 4.340 0.000 0.000 0.229 162 R C 2.169 178.466 176.300 -0.006 0.000 1.110 162 R CA 1.205 57.301 56.100 -0.008 0.000 0.988 162 R CB -0.315 29.980 30.300 -0.010 0.000 0.871 162 R HN 0.511 nan 8.270 nan 0.000 0.458 163 A N -0.590 122.227 122.820 -0.005 0.000 1.933 163 A HA -0.038 4.282 4.320 0.000 0.000 0.218 163 A C 1.855 179.438 177.584 -0.003 0.000 1.175 163 A CA 1.856 53.891 52.037 -0.003 0.000 0.628 163 A CB -0.301 18.697 19.000 -0.002 0.000 0.814 163 A HN 0.564 nan 8.150 nan 0.000 0.444 164 G N -2.075 106.723 108.800 -0.004 0.000 2.625 164 G HA2 0.158 4.118 3.960 0.000 0.000 0.215 164 G HA3 0.158 4.118 3.960 0.000 0.000 0.215 164 G C 1.234 176.132 174.900 -0.004 0.000 1.465 164 G CA 0.463 45.561 45.100 -0.003 0.000 0.567 164 G HN 0.212 nan 8.290 nan 0.000 1.088 165 L N 0.261 121.481 121.223 -0.005 0.000 2.043 165 L HA 0.040 4.380 4.340 0.000 0.000 0.212 165 L C 0.473 177.339 176.870 -0.006 0.000 1.075 165 L CA 1.448 56.285 54.840 -0.006 0.000 0.752 165 L CB 0.162 42.217 42.059 -0.007 0.000 0.891 165 L HN 0.318 nan 8.230 nan 0.000 0.432 166 N N -1.582 117.114 118.700 -0.006 0.000 2.710 166 N HA 0.183 4.923 4.740 0.000 0.000 0.244 166 N C -2.196 173.310 175.510 -0.006 0.000 1.321 166 N CA -1.417 51.629 53.050 -0.006 0.000 0.758 166 N CB 1.107 39.590 38.487 -0.007 0.000 1.284 166 N HN -0.200 nan 8.380 nan 0.000 0.530 167 P HA -0.114 nan 4.420 nan 0.000 0.221 167 P C 0.604 177.901 177.300 -0.005 0.000 1.145 167 P CA 1.130 64.228 63.100 -0.004 0.000 0.795 167 P CB 0.151 31.849 31.700 -0.003 0.000 0.775 168 R N -1.316 119.182 120.500 -0.004 0.000 2.356 168 R HA 0.193 4.533 4.340 0.000 0.000 0.234 168 R C 0.165 176.461 176.300 -0.006 0.000 0.929 168 R CA -0.286 55.812 56.100 -0.004 0.000 1.084 168 R CB -0.669 29.629 30.300 -0.002 0.000 1.105 168 R HN 0.110 nan 8.270 nan 0.000 0.515 169 L N 2.693 123.911 121.223 -0.008 0.000 2.305 169 L HA 0.277 4.617 4.340 0.000 0.000 0.281 169 L C -0.305 176.556 176.870 -0.015 0.000 1.085 169 L CA -0.366 54.467 54.840 -0.011 0.000 0.813 169 L CB 0.807 42.858 42.059 -0.012 0.000 1.157 169 L HN 0.314 nan 8.230 nan 0.000 0.436 170 R N 3.748 124.238 120.500 -0.018 0.000 2.771 170 R HA 0.618 4.958 4.340 0.000 0.000 0.274 170 R C -1.351 174.928 176.300 -0.034 0.000 0.987 170 R CA -1.149 54.936 56.100 -0.026 0.000 0.908 170 R CB 1.095 31.381 30.300 -0.024 0.000 1.213 170 R HN 0.483 nan 8.270 nan 0.000 0.468 171 L N 3.075 124.267 121.223 -0.051 0.000 2.385 171 L HA 0.130 4.470 4.340 0.000 0.000 0.281 171 L C 0.408 177.228 176.870 -0.084 0.000 1.106 171 L CA -0.236 54.562 54.840 -0.071 0.000 0.856 171 L CB 0.805 42.803 42.059 -0.100 0.000 1.186 171 L HN 0.878 nan 8.230 nan 0.000 0.453 172 L N 4.909 126.098 121.223 -0.055 0.000 2.109 172 L HA 0.428 4.768 4.340 0.000 0.000 0.207 172 L C 0.922 177.672 176.870 -0.200 0.000 1.086 172 L CA 1.421 56.231 54.840 -0.050 0.000 0.760 172 L CB -0.556 41.539 42.059 0.061 0.000 0.910 172 L HN 0.824 nan 8.230 nan 0.000 0.437 173 G N -1.704 106.963 108.800 -0.221 0.000 2.355 173 G HA2 0.303 4.263 3.960 0.000 0.000 0.296 173 G HA3 0.303 4.263 3.960 0.000 0.000 0.296 173 G C -1.668 173.091 174.900 -0.235 0.000 1.507 173 G CA -0.719 44.036 45.100 -0.575 0.000 0.823 173 G HN -0.039 nan 8.290 nan 0.000 0.569 174 I N 0.662 121.072 120.570 -0.266 0.000 2.339 174 I HA 0.436 4.606 4.170 0.000 0.000 0.290 174 I C -0.555 175.652 176.117 0.150 0.000 0.994 174 I CA -0.782 60.487 61.300 -0.050 0.000 1.191 174 I CB 1.715 39.645 38.000 -0.117 0.000 1.343 174 I HN 0.361 nan 8.210 nan 0.000 0.458 175 L N 8.396 129.764 121.223 0.240 0.000 2.287 175 L HA 0.464 4.804 4.340 0.000 0.000 0.287 175 L C -0.478 176.464 176.870 0.121 0.000 1.022 175 L CA -0.373 54.620 54.840 0.256 0.000 0.814 175 L CB 1.545 43.714 42.059 0.182 0.000 1.217 175 L HN 0.275 nan 8.230 nan 0.000 0.420 176 V N 4.649 124.618 119.914 0.092 0.000 2.455 176 V HA 0.449 4.569 4.120 0.000 0.000 0.273 176 V C 0.638 176.766 176.094 0.058 0.000 1.045 176 V CA 0.141 62.483 62.300 0.071 0.000 0.976 176 V CB 0.723 32.565 31.823 0.032 0.000 0.993 176 V HN 0.959 nan 8.190 nan 0.000 0.475 177 T N 1.805 116.414 114.554 0.091 0.000 2.926 177 T HA 0.660 5.010 4.350 0.000 0.000 0.289 177 T C 0.058 174.837 174.700 0.133 0.000 1.054 177 T CA -0.899 61.256 62.100 0.091 0.000 1.015 177 T CB 1.385 70.310 68.868 0.095 0.000 1.167 177 T HN 0.592 nan 8.240 nan 0.000 0.526 178 M N -0.609 119.065 119.600 0.124 0.000 2.206 178 M HA -0.196 4.285 4.480 0.000 0.000 0.197 178 M C -0.963 175.420 176.300 0.138 0.000 0.375 178 M CA 0.170 55.541 55.300 0.118 0.000 0.410 178 M CB -2.086 30.572 32.600 0.096 0.000 1.204 178 M HN 0.735 nan 8.290 nan 0.000 0.932 179 Y N 1.355 121.672 120.300 0.028 0.000 2.350 179 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 179 Y C -0.031 175.884 175.900 0.025 0.000 1.006 179 Y CA -0.582 57.534 58.100 0.027 0.000 1.166 179 Y CB 0.750 39.223 38.460 0.022 0.000 1.168 179 Y HN 0.201 nan 8.280 nan 0.000 0.502 180 D N 4.566 124.698 120.400 -0.447 0.000 2.454 180 D HA 0.203 4.843 4.640 0.000 0.000 0.225 180 D C 1.044 176.984 176.300 -0.601 0.000 1.081 180 D CA -0.080 53.716 54.000 -0.340 0.000 0.864 180 D CB 1.171 41.866 40.800 -0.176 0.000 1.040 180 D HN 0.932 nan 8.370 nan 0.000 0.517 181 G N 3.220 111.724 108.800 -0.493 0.000 2.527 181 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 181 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 181 G C 1.377 176.190 174.900 -0.145 0.000 1.117 181 G CA 0.263 45.185 45.100 -0.296 0.000 0.759 181 G HN 0.456 nan 8.290 nan 0.000 0.556 182 R N -0.041 120.381 120.500 -0.130 0.000 2.299 182 R HA 0.082 4.422 4.340 0.000 0.000 0.197 182 R C 0.851 177.103 176.300 -0.081 0.000 0.971 182 R CA 0.777 56.834 56.100 -0.072 0.000 1.030 182 R CB 0.130 30.401 30.300 -0.047 0.000 0.932 182 R HN 0.376 nan 8.270 nan 0.000 0.477 183 T N -2.100 112.376 114.554 -0.131 0.000 2.829 183 T HA 0.178 4.528 4.350 0.000 0.000 0.282 183 T C 0.891 175.538 174.700 -0.089 0.000 0.990 183 T CA -0.782 61.257 62.100 -0.101 0.000 1.028 183 T CB 1.810 70.612 68.868 -0.109 0.000 0.951 183 T HN -0.084 nan 8.240 nan 0.000 0.460 184 L N 3.049 124.243 121.223 -0.048 0.000 2.131 184 L HA 0.090 4.430 4.340 0.000 0.000 0.210 184 L C 2.068 178.928 176.870 -0.016 0.000 1.092 184 L CA 1.439 56.265 54.840 -0.023 0.000 0.759 184 L CB -1.063 40.987 42.059 -0.015 0.000 0.903 184 L HN 0.816 nan 8.230 nan 0.000 0.435 185 L N -0.210 120.997 121.223 -0.027 0.000 2.012 185 L HA -0.135 4.205 4.340 0.000 0.000 0.210 185 L C 2.520 179.393 176.870 0.006 0.000 1.073 185 L CA 2.195 57.029 54.840 -0.009 0.000 0.748 185 L CB -1.158 40.892 42.059 -0.016 0.000 0.891 185 L HN 0.252 nan 8.230 nan 0.000 0.431 186 A N -1.109 121.677 122.820 -0.055 0.000 1.908 186 A HA -0.278 4.042 4.320 0.000 0.000 0.218 186 A C 2.181 179.845 177.584 0.133 0.000 1.181 186 A CA 1.944 53.943 52.037 -0.062 0.000 0.627 186 A CB -0.660 18.055 19.000 -0.475 0.000 0.818 186 A HN 0.684 nan 8.150 nan 0.000 0.445 187 Q N -0.670 119.179 119.800 0.081 0.000 2.061 187 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 187 Q C 2.334 178.424 176.000 0.150 0.000 0.984 187 Q CA 1.860 57.776 55.803 0.190 0.000 0.846 187 Q CB -0.246 28.555 28.738 0.105 0.000 0.902 187 Q HN 0.793 nan 8.270 nan 0.000 0.421 188 Q N -0.214 119.643 119.800 0.094 0.000 2.119 188 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 188 Q C 2.232 178.290 176.000 0.096 0.000 0.972 188 Q CA 1.243 57.094 55.803 0.080 0.000 0.847 188 Q CB 0.031 28.801 28.738 0.053 0.000 0.903 188 Q HN 0.200 nan 8.270 nan 0.000 0.433 189 V N 1.359 121.340 119.914 0.112 0.000 2.307 189 V HA -0.271 3.849 4.120 0.000 0.000 0.245 189 V C 2.257 178.431 176.094 0.134 0.000 1.045 189 V CA 2.143 64.513 62.300 0.118 0.000 1.024 189 V CB -0.558 31.339 31.823 0.123 0.000 0.651 189 V HN 0.436 nan 8.190 nan 0.000 0.449 190 E N 0.513 120.818 120.200 0.175 0.000 2.077 190 E HA -0.239 4.111 4.350 0.000 0.000 0.193 190 E C 2.182 178.849 176.600 0.111 0.000 0.989 190 E CA 1.501 57.985 56.400 0.140 0.000 0.800 190 E CB -0.265 29.509 29.700 0.124 0.000 0.746 190 E HN 0.541 nan 8.360 nan 0.000 0.452 191 A N 0.871 123.756 122.820 0.109 0.000 1.902 191 A HA -0.254 4.066 4.320 0.000 0.000 0.217 191 A C 2.171 179.811 177.584 0.093 0.000 1.181 191 A CA 1.723 53.813 52.037 0.087 0.000 0.623 191 A CB -0.623 18.423 19.000 0.078 0.000 0.818 191 A HN 0.424 nan 8.150 nan 0.000 0.443 192 Q N -0.616 119.243 119.800 0.097 0.000 2.079 192 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 192 Q C 2.071 178.134 176.000 0.106 0.000 0.974 192 Q CA 1.227 57.093 55.803 0.105 0.000 0.840 192 Q CB -0.200 28.558 28.738 0.033 0.000 0.898 192 Q HN 0.710 nan 8.270 nan 0.000 0.430 193 L N -0.002 121.294 121.223 0.122 0.000 2.012 193 L HA -0.231 4.109 4.340 0.000 0.000 0.210 193 L C 2.598 179.594 176.870 0.210 0.000 1.073 193 L CA 1.405 56.383 54.840 0.231 0.000 0.748 193 L CB -0.361 41.842 42.059 0.240 0.000 0.891 193 L HN 0.175 nan 8.230 nan 0.000 0.431 194 R N -0.321 120.263 120.500 0.140 0.000 2.092 194 R HA -0.081 4.259 4.340 0.000 0.000 0.231 194 R C 2.408 178.739 176.300 0.051 0.000 1.119 194 R CA 1.166 57.330 56.100 0.106 0.000 0.970 194 R CB -0.424 29.927 30.300 0.085 0.000 0.864 194 R HN 0.347 nan 8.270 nan 0.000 0.440 195 A N 0.486 123.331 122.820 0.041 0.000 1.930 195 A HA -0.166 4.154 4.320 0.000 0.000 0.217 195 A C 1.474 178.957 177.584 -0.168 0.000 1.175 195 A CA 1.435 53.453 52.037 -0.031 0.000 0.627 195 A CB -0.415 18.586 19.000 0.000 0.000 0.815 195 A HN 0.303 nan 8.150 nan 0.000 0.443 196 H N -2.712 116.153 119.070 -0.341 0.000 2.465 196 H HA 0.205 4.761 4.556 0.000 0.000 0.289 196 H C 0.623 175.474 175.328 -0.794 0.000 1.022 196 H CA 1.301 56.943 56.048 -0.677 0.000 1.340 196 H CB 0.087 29.175 29.762 -1.124 0.000 1.437 196 H HN 0.543 nan 8.280 nan 0.000 0.539 197 F N -0.973 119.043 119.950 0.111 0.000 2.706 197 F HA 0.343 4.870 4.527 -0.000 0.000 0.313 197 F C 1.835 177.640 175.800 0.007 0.000 1.096 197 F CA 0.258 58.284 58.000 0.042 0.000 1.219 197 F CB 0.052 39.066 39.000 0.025 0.000 1.051 197 F HN 0.232 nan 8.300 nan 0.000 0.568 198 G N 2.178 111.044 108.800 0.110 0.000 2.672 198 G HA2 -0.426 3.534 3.960 0.000 0.000 0.324 198 G HA3 -0.426 3.534 3.960 0.000 0.000 0.324 198 G C 1.390 176.335 174.900 0.075 0.000 1.286 198 G CA 0.971 46.116 45.100 0.075 0.000 1.004 198 G HN 0.507 nan 8.290 nan 0.000 0.548 199 E N 0.999 121.228 120.200 0.048 0.000 2.472 199 E HA -0.023 4.327 4.350 0.000 0.000 0.200 199 E C 2.049 178.591 176.600 -0.097 0.000 1.046 199 E CA 1.258 57.664 56.400 0.011 0.000 0.871 199 E CB -0.164 29.548 29.700 0.019 0.000 0.806 199 E HN 0.665 nan 8.360 nan 0.000 0.533 200 K N 0.938 121.298 120.400 -0.067 0.000 2.211 200 K HA 0.008 4.328 4.320 0.000 0.000 0.203 200 K C 0.506 176.936 176.600 -0.283 0.000 1.050 200 K CA 0.590 56.777 56.287 -0.166 0.000 0.945 200 K CB 0.172 32.631 32.500 -0.067 0.000 0.732 200 K HN -0.002 nan 8.250 nan 0.000 0.451 201 V N 2.975 122.810 119.914 -0.132 0.000 2.488 201 V HA 0.063 4.183 4.120 0.000 0.000 0.277 201 V C 0.262 176.264 176.094 -0.153 0.000 1.046 201 V CA -0.446 61.792 62.300 -0.103 0.000 0.986 201 V CB -0.077 31.783 31.823 0.061 0.000 0.989 201 V HN -0.024 nan 8.190 nan 0.000 0.475 202 F N 3.956 123.859 119.950 -0.079 0.000 2.545 202 F HA 0.079 4.606 4.527 -0.000 0.000 0.348 202 F C 1.124 176.910 175.800 -0.023 0.000 1.163 202 F CA 0.222 58.127 58.000 -0.160 0.000 1.331 202 F CB 0.255 39.175 39.000 -0.133 0.000 1.138 202 F HN 0.564 nan 8.300 nan 0.000 0.602 203 W N 0.097 121.501 121.300 0.174 0.000 2.409 203 W HA -0.054 4.606 4.660 -0.000 0.000 0.299 203 W C 0.871 177.398 176.519 0.014 0.000 1.203 203 W CA 0.512 57.892 57.345 0.058 0.000 1.298 203 W CB -1.684 27.799 29.460 0.038 0.000 1.127 203 W HN 0.197 nan 8.180 nan 0.000 0.528 204 T N 2.308 117.011 114.554 0.248 0.000 2.853 204 T HA 0.278 4.628 4.350 0.000 0.000 0.298 204 T C 0.072 174.761 174.700 -0.018 0.000 0.978 204 T CA 0.049 62.185 62.100 0.060 0.000 1.152 204 T CB 1.703 70.548 68.868 -0.039 0.000 0.914 204 T HN -0.402 nan 8.240 nan 0.000 0.539 205 V N 5.016 124.878 119.914 -0.087 0.000 2.513 205 V HA 0.354 4.474 4.120 0.000 0.000 0.299 205 V C 0.028 176.032 176.094 -0.150 0.000 1.035 205 V CA -1.046 61.167 62.300 -0.144 0.000 0.889 205 V CB 1.716 33.352 31.823 -0.313 0.000 0.988 205 V HN 0.716 nan 8.190 nan 0.000 0.440 206 I N 7.428 127.910 120.570 -0.147 0.000 2.322 206 I HA 0.293 4.463 4.170 0.000 0.000 0.292 206 I C -2.010 174.109 176.117 0.004 0.000 1.060 206 I CA -2.476 58.715 61.300 -0.181 0.000 1.309 206 I CB 0.903 38.735 38.000 -0.279 0.000 1.415 206 I HN 0.391 nan 8.210 nan 0.000 0.492 207 P HA 0.167 nan 4.420 nan 0.000 0.274 207 P C -0.299 177.068 177.300 0.111 0.000 1.231 207 P CA -0.697 62.488 63.100 0.141 0.000 0.790 207 P CB 1.062 32.836 31.700 0.122 0.000 0.951 208 R N 3.159 123.725 120.500 0.109 0.000 2.370 208 R HA 0.182 4.522 4.340 0.000 0.000 0.309 208 R C -0.253 176.094 176.300 0.079 0.000 1.059 208 R CA -0.001 56.149 56.100 0.083 0.000 0.981 208 R CB -0.159 30.173 30.300 0.053 0.000 0.972 208 R HN 0.535 nan 8.270 nan 0.000 0.437 209 N N 4.114 122.868 118.700 0.091 0.000 2.503 209 N HA -0.031 4.709 4.740 0.000 0.000 0.287 209 N C 0.199 175.771 175.510 0.104 0.000 1.096 209 N CA -0.374 52.732 53.050 0.093 0.000 0.936 209 N CB 2.105 40.653 38.487 0.101 0.000 1.570 209 N HN 0.411 nan 8.380 nan 0.000 0.504 210 V N 4.357 124.328 119.914 0.094 0.000 2.546 210 V HA -0.181 3.939 4.120 0.000 0.000 0.254 210 V C 2.165 178.342 176.094 0.138 0.000 1.076 210 V CA 1.660 64.020 62.300 0.102 0.000 1.087 210 V CB -0.378 31.499 31.823 0.089 0.000 0.674 210 V HN 0.579 nan 8.190 nan 0.000 0.470 211 R N -0.270 120.327 120.500 0.161 0.000 2.127 211 R HA -0.079 4.261 4.340 0.000 0.000 0.238 211 R C 2.102 178.550 176.300 0.246 0.000 1.134 211 R CA 1.399 57.645 56.100 0.244 0.000 0.975 211 R CB -1.005 29.415 30.300 0.200 0.000 0.865 211 R HN 0.484 nan 8.270 nan 0.000 0.447 212 L N 0.038 121.372 121.223 0.185 0.000 2.141 212 L HA -0.084 4.256 4.340 0.000 0.000 0.209 212 L C 2.382 179.320 176.870 0.114 0.000 1.094 212 L CA 1.211 56.152 54.840 0.168 0.000 0.763 212 L CB -0.425 41.748 42.059 0.190 0.000 0.908 212 L HN 0.139 nan 8.230 nan 0.000 0.437 213 A N -0.529 122.351 122.820 0.099 0.000 2.021 213 A HA -0.093 4.227 4.320 0.000 0.000 0.216 213 A C 2.105 179.706 177.584 0.027 0.000 1.163 213 A CA 0.690 52.761 52.037 0.057 0.000 0.676 213 A CB -0.134 18.899 19.000 0.055 0.000 0.818 213 A HN 0.385 nan 8.150 nan 0.000 0.453 214 E N 0.180 120.413 120.200 0.056 0.000 2.072 214 E HA -0.044 4.306 4.350 0.000 0.000 0.190 214 E C 2.331 178.849 176.600 -0.137 0.000 0.982 214 E CA 0.736 57.145 56.400 0.014 0.000 0.803 214 E CB -0.326 29.488 29.700 0.190 0.000 0.755 214 E HN 0.565 nan 8.360 nan 0.000 0.453 215 A N 2.201 124.910 122.820 -0.186 0.000 1.896 215 A HA -0.211 4.109 4.320 0.000 0.000 0.220 215 A C -0.243 177.306 177.584 -0.058 0.000 1.206 215 A CA 2.008 53.925 52.037 -0.199 0.000 0.647 215 A CB -1.777 17.239 19.000 0.027 0.000 0.828 215 A HN 0.170 nan 8.150 nan 0.000 0.455 216 P HA -0.148 nan 4.420 nan 0.000 0.218 216 P C 1.773 179.011 177.300 -0.102 0.000 1.148 216 P CA 1.868 64.939 63.100 -0.049 0.000 0.822 216 P CB -0.268 31.407 31.700 -0.043 0.000 0.784 217 S N -1.965 113.617 115.700 -0.198 0.000 2.474 217 S HA -0.091 4.380 4.470 0.000 0.000 0.235 217 S C 1.272 175.569 174.600 -0.506 0.000 0.997 217 S CA 0.919 58.897 58.200 -0.370 0.000 0.949 217 S CB -1.382 61.511 63.200 -0.511 0.000 0.766 217 S HN 0.046 nan 8.310 nan 0.000 0.517 218 F N 1.427 121.306 119.950 -0.118 0.000 2.678 218 F HA 0.466 4.993 4.527 0.000 0.000 0.305 218 F C 1.762 177.528 175.800 -0.056 0.000 1.090 218 F CA -0.252 57.701 58.000 -0.078 0.000 1.272 218 F CB 0.091 39.042 39.000 -0.083 0.000 1.060 218 F HN 0.320 nan 8.300 nan 0.000 0.576 219 G N 1.429 110.261 108.800 0.054 0.000 2.221 219 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 219 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 219 G C 0.117 175.045 174.900 0.047 0.000 1.041 219 G CA 0.013 45.129 45.100 0.028 0.000 0.807 219 G HN 0.364 nan 8.290 nan 0.000 0.502 220 K N 0.066 120.510 120.400 0.073 0.000 2.328 220 K HA 0.657 4.977 4.320 0.000 0.000 0.246 220 K C 0.811 177.450 176.600 0.064 0.000 0.955 220 K CA -0.258 56.072 56.287 0.071 0.000 0.817 220 K CB 1.579 34.145 32.500 0.110 0.000 1.208 220 K HN 0.270 nan 8.250 nan 0.000 0.432 221 T N -1.464 113.125 114.554 0.058 0.000 2.816 221 T HA 0.136 4.486 4.350 0.000 0.000 0.282 221 T C 1.224 175.966 174.700 0.070 0.000 0.993 221 T CA -0.564 61.563 62.100 0.045 0.000 0.994 221 T CB 0.548 69.432 68.868 0.027 0.000 1.025 221 T HN 0.490 nan 8.240 nan 0.000 0.529 222 I N 1.076 121.689 120.570 0.071 0.000 2.493 222 I HA 0.086 4.256 4.170 0.000 0.000 0.254 222 I C 2.496 178.689 176.117 0.126 0.000 1.160 222 I CA 1.302 62.693 61.300 0.152 0.000 1.445 222 I CB -1.090 37.034 38.000 0.208 0.000 1.086 222 I HN 0.856 nan 8.210 nan 0.000 0.433 223 A N -0.602 122.228 122.820 0.017 0.000 2.015 223 A HA -0.211 4.109 4.320 0.000 0.000 0.219 223 A C 2.200 179.776 177.584 -0.013 0.000 1.163 223 A CA 1.671 53.681 52.037 -0.046 0.000 0.646 223 A CB -0.456 18.301 19.000 -0.406 0.000 0.806 223 A HN 0.612 nan 8.150 nan 0.000 0.448 224 Q N -2.285 117.519 119.800 0.007 0.000 2.204 224 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 224 Q C 2.050 178.076 176.000 0.043 0.000 0.946 224 Q CA 1.178 56.991 55.803 0.017 0.000 0.859 224 Q CB -0.156 28.595 28.738 0.022 0.000 0.946 224 Q HN 0.876 nan 8.270 nan 0.000 0.474 225 H N 0.196 119.253 119.070 -0.021 0.000 2.343 225 H HA 0.185 4.742 4.556 0.000 0.000 0.303 225 H C -0.219 175.086 175.328 -0.038 0.000 1.068 225 H CA 1.397 57.419 56.048 -0.044 0.000 1.359 225 H CB 0.362 30.131 29.762 0.012 0.000 1.402 225 H HN 0.139 nan 8.280 nan 0.000 0.515 226 A N 0.631 123.391 122.820 -0.100 0.000 3.300 226 A HA 0.289 4.609 4.320 0.000 0.000 0.300 226 A C -2.007 175.559 177.584 -0.029 0.000 1.099 226 A CA -0.871 51.083 52.037 -0.139 0.000 0.846 226 A CB 0.484 19.412 19.000 -0.121 0.000 1.255 226 A HN 0.291 nan 8.150 nan 0.000 0.519 227 P HA -0.164 nan 4.420 nan 0.000 0.220 227 P C 0.970 178.213 177.300 -0.095 0.000 1.144 227 P CA 2.119 65.213 63.100 -0.009 0.000 0.800 227 P CB -0.038 31.660 31.700 -0.004 0.000 0.772 228 T N -4.396 110.103 114.554 -0.092 0.000 3.182 228 T HA 0.219 4.569 4.350 0.000 0.000 0.277 228 T C 0.698 175.387 174.700 -0.018 0.000 1.013 228 T CA -0.416 61.614 62.100 -0.117 0.000 0.900 228 T CB -0.530 68.364 68.868 0.044 0.000 1.098 228 T HN 0.128 nan 8.240 nan 0.000 0.543 229 S N 1.343 117.029 115.700 -0.024 0.000 2.632 229 S HA 0.396 4.866 4.470 0.000 0.000 0.267 229 S C -1.787 172.891 174.600 0.130 0.000 1.276 229 S CA -1.112 57.129 58.200 0.067 0.000 0.998 229 S CB 1.083 64.319 63.200 0.060 0.000 0.953 229 S HN -0.068 nan 8.310 nan 0.000 0.547 230 P HA -0.013 nan 4.420 nan 0.000 0.216 230 P C 1.660 179.030 177.300 0.116 0.000 1.150 230 P CA 1.648 64.843 63.100 0.158 0.000 0.843 230 P CB -0.439 31.326 31.700 0.108 0.000 0.787 231 G N -0.403 108.465 108.800 0.114 0.000 2.422 231 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 231 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 231 G C 1.589 176.592 174.900 0.172 0.000 1.140 231 G CA 0.800 45.982 45.100 0.137 0.000 0.775 231 G HN 0.309 nan 8.290 nan 0.000 0.545 232 A N 0.552 123.439 122.820 0.112 0.000 1.855 232 A HA -0.067 4.253 4.320 0.000 0.000 0.215 232 A C 2.176 179.652 177.584 -0.181 0.000 1.191 232 A CA 1.612 53.684 52.037 0.059 0.000 0.613 232 A CB -0.774 18.212 19.000 -0.023 0.000 0.829 232 A HN 0.409 nan 8.150 nan 0.000 0.442 233 H N -0.286 118.752 119.070 -0.052 0.000 2.387 233 H HA -0.065 4.491 4.556 0.000 0.000 0.299 233 H C 2.542 177.770 175.328 -0.167 0.000 1.090 233 H CA 1.477 57.456 56.048 -0.114 0.000 1.332 233 H CB -0.505 29.225 29.762 -0.054 0.000 1.386 233 H HN 0.532 nan 8.280 nan 0.000 0.516 234 A N 0.663 123.460 122.820 -0.039 0.000 1.873 234 A HA -0.187 4.133 4.320 0.000 0.000 0.215 234 A C 2.058 179.473 177.584 -0.282 0.000 1.186 234 A CA 1.266 53.202 52.037 -0.169 0.000 0.616 234 A CB -0.929 17.931 19.000 -0.233 0.000 0.823 234 A HN 0.308 nan 8.150 nan 0.000 0.442 235 Y N -0.473 119.724 120.300 -0.172 0.000 2.373 235 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 235 Y C 2.499 178.139 175.900 -0.434 0.000 1.129 235 Y CA 1.352 59.335 58.100 -0.194 0.000 1.226 235 Y CB -0.296 38.173 38.460 0.015 0.000 1.000 235 Y HN 0.329 nan 8.280 nan 0.000 0.549 236 R N 0.341 120.432 120.500 -0.681 0.000 2.075 236 R HA -0.118 4.222 4.340 0.000 0.000 0.232 236 R C 2.231 178.385 176.300 -0.242 0.000 1.126 236 R CA 1.359 57.015 56.100 -0.740 0.000 0.963 236 R CB -0.046 29.842 30.300 -0.686 0.000 0.858 236 R HN 0.207 nan 8.270 nan 0.000 0.435 237 R N 0.059 120.459 120.500 -0.166 0.000 2.115 237 R HA -0.112 4.228 4.340 0.000 0.000 0.230 237 R C 2.253 178.505 176.300 -0.080 0.000 1.111 237 R CA 1.037 57.097 56.100 -0.067 0.000 0.976 237 R CB -0.378 29.907 30.300 -0.024 0.000 0.870 237 R HN 0.196 nan 8.270 nan 0.000 0.445 238 L N 0.896 122.032 121.223 -0.144 0.000 2.046 238 L HA -0.075 4.265 4.340 0.000 0.000 0.208 238 L C 2.241 179.003 176.870 -0.180 0.000 1.077 238 L CA 1.871 56.573 54.840 -0.230 0.000 0.747 238 L CB -0.649 41.256 42.059 -0.256 0.000 0.896 238 L HN 0.097 nan 8.230 nan 0.000 0.432 239 A N -0.727 122.049 122.820 -0.073 0.000 1.908 239 A HA -0.241 4.079 4.320 0.000 0.000 0.218 239 A C 2.163 179.732 177.584 -0.024 0.000 1.181 239 A CA 1.945 53.969 52.037 -0.022 0.000 0.627 239 A CB -0.632 18.411 19.000 0.072 0.000 0.818 239 A HN 0.640 nan 8.150 nan 0.000 0.445 240 E N -0.637 119.553 120.200 -0.018 0.000 2.106 240 E HA -0.173 4.177 4.350 0.000 0.000 0.192 240 E C 2.013 178.609 176.600 -0.007 0.000 0.984 240 E CA 1.091 57.495 56.400 0.007 0.000 0.806 240 E CB -0.143 29.576 29.700 0.031 0.000 0.750 240 E HN 0.726 nan 8.360 nan 0.000 0.458 241 E N 0.390 120.562 120.200 -0.047 0.000 2.072 241 E HA -0.142 4.208 4.350 0.000 0.000 0.191 241 E C 2.192 178.782 176.600 -0.017 0.000 0.985 241 E CA 0.793 57.147 56.400 -0.077 0.000 0.801 241 E CB 0.199 29.831 29.700 -0.112 0.000 0.750 241 E HN 0.052 nan 8.360 nan 0.000 0.452 242 V N 1.194 121.076 119.914 -0.055 0.000 2.295 242 V HA -0.282 3.838 4.120 0.000 0.000 0.246 242 V C 2.348 178.453 176.094 0.019 0.000 1.049 242 V CA 1.314 63.618 62.300 0.006 0.000 1.024 242 V CB -0.326 31.459 31.823 -0.064 0.000 0.648 242 V HN 0.352 nan 8.190 nan 0.000 0.447 243 M N -0.162 119.439 119.600 0.003 0.000 2.149 243 M HA -0.136 4.344 4.480 0.000 0.000 0.261 243 M C 2.368 178.676 176.300 0.013 0.000 1.064 243 M CA 2.175 57.482 55.300 0.012 0.000 1.102 243 M CB -1.518 31.092 32.600 0.016 0.000 1.369 243 M HN 0.416 nan 8.290 nan 0.000 0.408 244 A N 0.149 122.973 122.820 0.006 0.000 1.902 244 A HA -0.155 4.165 4.320 0.000 0.000 0.217 244 A C 2.322 179.901 177.584 -0.008 0.000 1.181 244 A CA 1.385 53.422 52.037 0.001 0.000 0.623 244 A CB -0.524 18.468 19.000 -0.015 0.000 0.818 244 A HN 0.474 nan 8.150 nan 0.000 0.443 245 R N -0.671 119.824 120.500 -0.009 0.000 2.115 245 R HA -0.026 4.314 4.340 0.000 0.000 0.226 245 R C 1.937 178.238 176.300 0.001 0.000 1.100 245 R CA 1.221 57.312 56.100 -0.014 0.000 0.980 245 R CB -0.472 29.831 30.300 0.004 0.000 0.875 245 R HN 0.403 nan 8.270 nan 0.000 0.445 246 V N 1.491 121.413 119.914 0.014 0.000 2.427 246 V HA -0.192 3.928 4.120 0.000 0.000 0.248 246 V C 1.213 177.313 176.094 0.009 0.000 1.051 246 V CA 1.484 63.792 62.300 0.014 0.000 1.048 246 V CB -0.316 31.517 31.823 0.017 0.000 0.666 246 V HN 0.365 nan 8.190 nan 0.000 0.456 247 Q N -0.237 119.569 119.800 0.010 0.000 2.317 247 Q HA 0.586 4.926 4.340 0.000 0.000 0.229 247 Q C 0.093 176.097 176.000 0.007 0.000 0.984 247 Q CA 0.585 56.394 55.803 0.010 0.000 0.911 247 Q CB 0.762 29.509 28.738 0.014 0.000 1.217 247 Q HN 0.586 nan 8.270 nan 0.000 0.501 248 E N 0.000 120.205 120.200 0.009 0.000 2.725 248 E HA 0.000 4.350 4.350 0.000 0.000 0.291 248 E CA 0.000 nan 56.400 nan 0.000 0.976 248 E CB 0.000 nan 29.700 nan 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440