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 3p8b_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGKIFAVRVT HGQEETTAKL IYSKVRTYNL PIYAILAPSR VKGYIFVEAP DATA SEQUENCE NKGVVDEAIR GIRHARGVLP GEVPFKEIEH FLEEKPAVSG LEPGDLVEVI DATA SEQUENCE AGPFKGQKAK VVKIDESKDE VVVQFIDAIV PIPVTIKGDY VRLISKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.712 177.584 0.214 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 G N 0.901 109.942 108.800 0.401 0.000 2.537 3 G HA2 0.613 4.570 3.960 -0.005 0.000 0.297 3 G HA3 0.613 4.570 3.960 -0.005 0.000 0.297 3 G C -0.222 174.759 174.900 0.135 0.000 1.310 3 G CA -0.734 44.563 45.100 0.328 0.000 1.027 3 G HN 0.757 nan 8.290 nan 0.000 0.505 4 K N -0.607 119.824 120.400 0.052 0.000 2.095 4 K HA 0.385 4.702 4.320 -0.005 0.000 0.252 4 K C -0.651 175.800 176.600 -0.249 0.000 0.977 4 K CA -0.727 55.479 56.287 -0.135 0.000 0.900 4 K CB 1.700 34.029 32.500 -0.285 0.000 1.060 4 K HN 0.101 nan 8.250 nan 0.000 0.449 5 I N 2.816 123.197 120.570 -0.316 0.000 2.304 5 I HA 0.247 4.414 4.170 -0.005 0.000 0.291 5 I C -0.439 175.437 176.117 -0.401 0.000 1.018 5 I CA -0.291 60.899 61.300 -0.183 0.000 1.260 5 I CB -0.407 37.572 38.000 -0.035 0.000 1.390 5 I HN 0.384 nan 8.210 nan 0.000 0.475 6 F N 4.057 124.110 119.950 0.171 0.000 2.469 6 F HA 0.659 5.203 4.527 0.028 0.000 0.332 6 F C 0.672 176.577 175.800 0.175 0.000 1.103 6 F CA -0.867 57.221 58.000 0.147 0.000 0.979 6 F CB 1.605 40.653 39.000 0.080 0.000 1.137 6 F HN 0.497 nan 8.300 nan 0.000 0.463 7 A N 2.675 125.669 122.820 0.289 0.000 2.366 7 A HA 0.662 4.979 4.320 -0.005 0.000 0.272 7 A C -0.757 176.886 177.584 0.098 0.000 1.135 7 A CA -0.448 51.619 52.037 0.051 0.000 0.804 7 A CB 0.307 19.287 19.000 -0.033 0.000 1.064 7 A HN 0.571 nan 8.150 nan 0.000 0.499 8 V N 3.391 123.316 119.914 0.019 0.000 2.448 8 V HA 0.420 4.537 4.120 -0.005 0.000 0.295 8 V C 0.247 176.342 176.094 0.002 0.000 1.025 8 V CA -0.823 61.499 62.300 0.037 0.000 0.859 8 V CB 1.446 33.273 31.823 0.008 0.000 0.988 8 V HN 0.979 nan 8.190 nan 0.000 0.431 9 R N 3.700 124.185 120.500 -0.026 0.000 2.389 9 R HA 0.599 4.936 4.340 -0.005 0.000 0.295 9 R C -0.650 175.544 176.300 -0.176 0.000 1.075 9 R CA -0.004 55.962 56.100 -0.224 0.000 1.005 9 R CB 0.998 31.205 30.300 -0.155 0.000 0.987 9 R HN 0.737 nan 8.270 nan 0.000 0.452 10 V N 0.149 119.921 119.914 -0.235 0.000 3.130 10 V HA 0.590 4.707 4.120 -0.005 0.000 0.310 10 V C -0.444 175.586 176.094 -0.106 0.000 1.158 10 V CA -0.936 61.290 62.300 -0.124 0.000 1.029 10 V CB 2.071 33.831 31.823 -0.106 0.000 1.057 10 V HN 0.747 nan 8.190 nan 0.000 0.436 11 T N 2.792 117.338 114.554 -0.014 0.000 2.908 11 T HA 0.129 4.476 4.350 -0.005 0.000 0.301 11 T C 0.298 174.979 174.700 -0.033 0.000 1.019 11 T CA 0.427 62.535 62.100 0.014 0.000 1.152 11 T CB -0.628 68.276 68.868 0.061 0.000 0.966 11 T HN 0.768 nan 8.240 nan 0.000 0.540 12 H N 1.474 120.479 119.070 -0.108 0.000 3.115 12 H HA 0.026 4.579 4.556 -0.004 0.000 0.324 12 H C 1.668 176.933 175.328 -0.105 0.000 1.007 12 H CA 1.634 57.623 56.048 -0.098 0.000 1.385 12 H CB 0.214 29.934 29.762 -0.071 0.000 1.351 12 H HN 1.081 nan 8.280 nan 0.000 0.592 13 G N 3.364 112.117 108.800 -0.078 0.000 2.267 13 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.257 13 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.257 13 G C 0.918 175.739 174.900 -0.130 0.000 0.998 13 G CA 0.261 45.313 45.100 -0.079 0.000 0.620 13 G HN 0.542 nan 8.290 nan 0.000 0.529 14 Q N 0.218 119.912 119.800 -0.175 0.000 2.222 14 Q HA 0.316 4.654 4.340 -0.005 0.000 0.206 14 Q C 1.789 177.709 176.000 -0.134 0.000 0.877 14 Q CA 0.689 56.364 55.803 -0.213 0.000 0.958 14 Q CB 0.438 28.938 28.738 -0.398 0.000 1.075 14 Q HN 0.682 nan 8.270 nan 0.000 0.483 15 E N 1.219 121.345 120.200 -0.124 0.000 2.031 15 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 15 E C 1.552 178.115 176.600 -0.062 0.000 0.994 15 E CA 1.310 57.648 56.400 -0.104 0.000 0.800 15 E CB 0.069 29.697 29.700 -0.121 0.000 0.752 15 E HN 0.417 nan 8.360 nan 0.000 0.447 16 E N -0.163 120.006 120.200 -0.052 0.000 2.107 16 E HA -0.086 4.262 4.350 -0.005 0.000 0.191 16 E C 2.012 178.609 176.600 -0.006 0.000 0.982 16 E CA 1.275 57.661 56.400 -0.024 0.000 0.809 16 E CB -0.050 29.638 29.700 -0.021 0.000 0.756 16 E HN 0.178 nan 8.360 nan 0.000 0.459 17 T N 0.556 115.099 114.554 -0.019 0.000 2.777 17 T HA -0.107 4.241 4.350 -0.005 0.000 0.266 17 T C 2.014 176.734 174.700 0.032 0.000 1.040 17 T CA 1.580 63.682 62.100 0.004 0.000 1.141 17 T CB -0.289 68.565 68.868 -0.023 0.000 0.868 17 T HN 0.159 nan 8.240 nan 0.000 0.444 18 T N 2.154 116.721 114.554 0.021 0.000 2.684 18 T HA -0.070 4.277 4.350 -0.005 0.000 0.267 18 T C 2.373 177.103 174.700 0.050 0.000 1.036 18 T CA 1.195 63.322 62.100 0.045 0.000 1.148 18 T CB -0.625 68.262 68.868 0.030 0.000 0.863 18 T HN 0.418 nan 8.240 nan 0.000 0.436 19 A N 1.888 124.729 122.820 0.034 0.000 1.892 19 A HA -0.218 4.100 4.320 -0.005 0.000 0.218 19 A C 2.287 179.931 177.584 0.101 0.000 1.188 19 A CA 1.848 53.915 52.037 0.050 0.000 0.631 19 A CB -0.522 18.491 19.000 0.021 0.000 0.822 19 A HN 0.442 nan 8.150 nan 0.000 0.447 20 K N -0.870 119.591 120.400 0.101 0.000 2.097 20 K HA -0.013 4.305 4.320 -0.005 0.000 0.205 20 K C 1.925 178.621 176.600 0.161 0.000 1.050 20 K CA 1.276 57.661 56.287 0.164 0.000 0.938 20 K CB -0.313 32.255 32.500 0.113 0.000 0.718 20 K HN 0.487 nan 8.250 nan 0.000 0.442 21 L N 0.666 121.954 121.223 0.108 0.000 2.072 21 L HA -0.128 4.209 4.340 -0.005 0.000 0.205 21 L C 2.261 179.189 176.870 0.096 0.000 1.079 21 L CA 0.918 55.809 54.840 0.085 0.000 0.752 21 L CB -0.299 41.804 42.059 0.073 0.000 0.906 21 L HN 0.121 nan 8.230 nan 0.000 0.436 22 I N -1.140 119.494 120.570 0.108 0.000 2.248 22 I HA -0.371 3.796 4.170 -0.005 0.000 0.248 22 I C 2.560 178.781 176.117 0.173 0.000 1.107 22 I CA 1.511 62.881 61.300 0.118 0.000 1.373 22 I CB -0.392 37.670 38.000 0.104 0.000 1.055 22 I HN 0.270 nan 8.210 nan 0.000 0.418 23 Y N 1.037 121.363 120.300 0.043 0.000 2.200 23 Y HA -0.250 4.298 4.550 -0.004 0.000 0.290 23 Y C 2.822 178.744 175.900 0.036 0.000 1.137 23 Y CA 1.410 59.536 58.100 0.044 0.000 1.163 23 Y CB -0.722 37.762 38.460 0.040 0.000 0.988 23 Y HN 0.082 nan 8.280 nan 0.000 0.518 24 S N -0.010 115.649 115.700 -0.069 0.000 2.365 24 S HA -0.285 4.183 4.470 -0.005 0.000 0.225 24 S C 2.274 176.810 174.600 -0.107 0.000 1.039 24 S CA 1.995 60.090 58.200 -0.174 0.000 1.033 24 S CB -0.502 62.654 63.200 -0.072 0.000 0.887 24 S HN 0.589 nan 8.310 nan 0.000 0.447 25 K N 0.160 120.564 120.400 0.007 0.000 2.025 25 K HA -0.044 4.274 4.320 -0.005 0.000 0.207 25 K C 2.033 178.702 176.600 0.115 0.000 1.049 25 K CA 1.493 57.835 56.287 0.092 0.000 0.933 25 K CB -0.384 32.208 32.500 0.153 0.000 0.714 25 K HN 0.304 nan 8.250 nan 0.000 0.438 26 V N 1.465 121.440 119.914 0.102 0.000 2.278 26 V HA -0.300 3.817 4.120 -0.005 0.000 0.251 26 V C 2.437 178.562 176.094 0.052 0.000 1.062 26 V CA 1.967 64.336 62.300 0.115 0.000 1.038 26 V CB -0.490 31.435 31.823 0.170 0.000 0.646 26 V HN 0.361 nan 8.190 nan 0.000 0.447 27 R N -0.842 119.622 120.500 -0.061 0.000 2.115 27 R HA -0.104 4.233 4.340 -0.005 0.000 0.226 27 R C 2.392 178.607 176.300 -0.141 0.000 1.100 27 R CA 1.714 57.742 56.100 -0.120 0.000 0.980 27 R CB -0.410 29.726 30.300 -0.273 0.000 0.875 27 R HN 0.514 nan 8.270 nan 0.000 0.445 28 T N -0.570 113.853 114.554 -0.218 0.000 2.904 28 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 28 T C 0.588 174.972 174.700 -0.527 0.000 1.059 28 T CA 1.162 63.009 62.100 -0.421 0.000 1.137 28 T CB -0.045 68.459 68.868 -0.606 0.000 0.879 28 T HN 0.242 nan 8.240 nan 0.000 0.467 29 Y N 0.753 121.046 120.300 -0.011 0.000 2.531 29 Y HA 0.403 4.950 4.550 -0.006 0.000 0.249 29 Y C 1.101 177.006 175.900 0.009 0.000 1.168 29 Y CA -1.284 56.815 58.100 -0.002 0.000 1.226 29 Y CB -0.410 38.049 38.460 -0.002 0.000 1.177 29 Y HN 0.193 nan 8.280 nan 0.000 0.527 30 N N 1.064 119.831 118.700 0.112 0.000 2.735 30 N HA -0.208 4.529 4.740 -0.005 0.000 0.248 30 N C -0.893 174.686 175.510 0.115 0.000 1.083 30 N CA -0.109 52.998 53.050 0.095 0.000 0.703 30 N CB -0.915 37.618 38.487 0.078 0.000 1.005 30 N HN 0.298 nan 8.380 nan 0.000 0.550 31 L N 1.040 122.341 121.223 0.130 0.000 2.456 31 L HA 0.192 4.529 4.340 -0.005 0.000 0.272 31 L C -1.286 175.643 176.870 0.099 0.000 1.189 31 L CA -1.132 53.770 54.840 0.102 0.000 0.846 31 L CB 0.139 42.253 42.059 0.092 0.000 1.111 31 L HN 0.089 nan 8.230 nan 0.000 0.475 32 P HA 0.235 nan 4.420 nan 0.000 0.220 32 P C -0.405 176.880 177.300 -0.025 0.000 1.806 32 P CA 0.149 63.308 63.100 0.098 0.000 0.976 32 P CB -0.098 31.654 31.700 0.086 0.000 1.952 33 I N 1.458 122.052 120.570 0.040 0.000 2.359 33 I HA 0.165 4.332 4.170 -0.005 0.000 0.294 33 I C 1.160 177.381 176.117 0.174 0.000 0.987 33 I CA -0.859 60.435 61.300 -0.009 0.000 1.225 33 I CB 1.318 39.353 38.000 0.058 0.000 1.366 33 I HN 0.019 nan 8.210 nan 0.000 0.466 34 Y N 4.785 125.147 120.300 0.104 0.000 2.347 34 Y HA 0.475 5.010 4.550 -0.025 0.000 0.294 34 Y C 1.004 176.950 175.900 0.077 0.000 1.117 34 Y CA -0.379 57.772 58.100 0.085 0.000 1.184 34 Y CB -0.233 38.273 38.460 0.076 0.000 1.047 34 Y HN 0.571 nan 8.280 nan 0.000 0.546 35 A N -0.616 122.342 122.820 0.230 0.000 2.601 35 A HA 0.713 5.030 4.320 -0.005 0.000 0.291 35 A C -1.610 176.046 177.584 0.119 0.000 1.075 35 A CA -0.632 51.490 52.037 0.142 0.000 0.671 35 A CB 0.745 19.832 19.000 0.145 0.000 1.277 35 A HN 0.019 nan 8.150 nan 0.000 0.417 36 I N 0.226 120.838 120.570 0.070 0.000 2.686 36 I HA 0.630 4.797 4.170 -0.005 0.000 0.295 36 I C -1.399 174.758 176.117 0.067 0.000 1.114 36 I CA -0.818 60.529 61.300 0.079 0.000 1.038 36 I CB 2.188 40.215 38.000 0.045 0.000 1.238 36 I HN 0.582 nan 8.210 nan 0.000 0.420 37 L N 5.147 126.441 121.223 0.118 0.000 2.439 37 L HA 0.847 5.184 4.340 -0.005 0.000 0.270 37 L C -1.030 175.915 176.870 0.125 0.000 0.972 37 L CA -0.152 54.756 54.840 0.112 0.000 0.836 37 L CB 1.745 43.875 42.059 0.118 0.000 1.255 37 L HN 0.691 nan 8.230 nan 0.000 0.404 38 A N 5.792 128.633 122.820 0.035 0.000 2.536 38 A HA 0.808 5.125 4.320 -0.005 0.000 0.329 38 A C -2.641 174.910 177.584 -0.056 0.000 1.321 38 A CA -1.186 50.842 52.037 -0.017 0.000 0.804 38 A CB -0.200 18.781 19.000 -0.031 0.000 1.126 38 A HN 0.580 nan 8.150 nan 0.000 0.480 39 P HA 0.243 nan 4.420 nan 0.000 0.276 39 P C 0.914 178.144 177.300 -0.117 0.000 1.230 39 P CA 0.004 62.988 63.100 -0.193 0.000 0.776 39 P CB 1.321 32.643 31.700 -0.629 0.000 0.888 40 S N 1.750 117.425 115.700 -0.042 0.000 2.453 40 S HA -0.067 4.400 4.470 -0.005 0.000 0.231 40 S C 1.361 175.955 174.600 -0.010 0.000 1.005 40 S CA 0.907 59.094 58.200 -0.021 0.000 0.949 40 S CB -0.321 62.883 63.200 0.006 0.000 0.774 40 S HN 0.423 nan 8.310 nan 0.000 0.510 41 R N 0.653 121.160 120.500 0.012 0.000 2.313 41 R HA 0.162 4.499 4.340 -0.005 0.000 0.199 41 R C -0.590 175.731 176.300 0.035 0.000 0.958 41 R CA 0.155 56.291 56.100 0.061 0.000 1.047 41 R CB 0.312 30.715 30.300 0.172 0.000 0.955 41 R HN 0.121 nan 8.270 nan 0.000 0.481 42 V N 1.704 121.583 119.914 -0.058 0.000 2.444 42 V HA 0.269 4.386 4.120 -0.005 0.000 0.294 42 V C -0.341 175.696 176.094 -0.095 0.000 1.022 42 V CA -0.941 61.328 62.300 -0.051 0.000 0.850 42 V CB 1.764 33.513 31.823 -0.123 0.000 0.992 42 V HN -0.043 nan 8.190 nan 0.000 0.426 43 K N 2.642 122.981 120.400 -0.101 0.000 2.182 43 K HA 0.641 4.958 4.320 -0.005 0.000 0.262 43 K C 1.011 177.288 176.600 -0.538 0.000 0.957 43 K CA 0.203 56.289 56.287 -0.334 0.000 0.842 43 K CB 1.489 33.826 32.500 -0.271 0.000 1.099 43 K HN 1.002 nan 8.250 nan 0.000 0.438 44 G N 1.928 110.302 108.800 -0.710 0.000 2.179 44 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 44 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 44 G C -0.501 174.046 174.900 -0.589 0.000 0.977 44 G CA 0.302 45.062 45.100 -0.567 0.000 0.641 44 G HN 0.507 nan 8.290 nan 0.000 0.533 45 Y N -0.086 120.055 120.300 -0.265 0.000 2.504 45 Y HA 0.669 5.218 4.550 -0.002 0.000 0.344 45 Y C 0.534 176.176 175.900 -0.429 0.000 1.023 45 Y CA -0.818 57.081 58.100 -0.335 0.000 1.020 45 Y CB 1.573 39.787 38.460 -0.410 0.000 1.282 45 Y HN 0.382 nan 8.280 nan 0.000 0.454 46 I N -1.418 118.976 120.570 -0.293 0.000 3.264 46 I HA 0.755 4.922 4.170 -0.005 0.000 0.309 46 I C -1.676 174.127 176.117 -0.523 0.000 1.099 46 I CA -1.188 59.911 61.300 -0.334 0.000 0.989 46 I CB 2.625 40.559 38.000 -0.109 0.000 1.250 46 I HN 0.373 nan 8.210 nan 0.000 0.478 47 F N 1.135 121.098 119.950 0.021 0.000 2.546 47 F HA 0.738 5.262 4.527 -0.005 0.000 0.320 47 F C -0.385 175.459 175.800 0.073 0.000 1.076 47 F CA -0.923 57.109 58.000 0.053 0.000 0.928 47 F CB 2.219 41.230 39.000 0.018 0.000 1.189 47 F HN 0.092 nan 8.300 nan 0.000 0.465 48 V N 1.382 121.480 119.914 0.308 0.000 2.623 48 V HA 0.296 4.414 4.120 -0.005 0.000 0.304 48 V C -0.751 175.500 176.094 0.261 0.000 1.054 48 V CA -0.925 61.514 62.300 0.232 0.000 0.882 48 V CB 1.852 33.785 31.823 0.184 0.000 1.002 48 V HN 0.785 nan 8.190 nan 0.000 0.424 49 E N 3.728 124.046 120.200 0.197 0.000 2.146 49 E HA 0.741 5.088 4.350 -0.005 0.000 0.282 49 E C -0.527 176.098 176.600 0.041 0.000 0.989 49 E CA -0.230 56.275 56.400 0.174 0.000 0.799 49 E CB 1.460 31.292 29.700 0.220 0.000 1.088 49 E HN 0.894 nan 8.360 nan 0.000 0.397 50 A N 4.971 127.815 122.820 0.040 0.000 2.594 50 A HA 0.525 4.843 4.320 -0.005 0.000 0.291 50 A C -2.376 175.142 177.584 -0.109 0.000 1.105 50 A CA -1.180 50.715 52.037 -0.236 0.000 0.694 50 A CB 1.541 20.498 19.000 -0.071 0.000 1.291 50 A HN 0.567 nan 8.150 nan 0.000 0.410 51 P HA -0.068 nan 4.420 nan 0.000 0.217 51 P C 0.034 177.417 177.300 0.138 0.000 1.150 51 P CA 1.749 64.865 63.100 0.027 0.000 0.832 51 P CB -0.162 31.565 31.700 0.045 0.000 0.787 52 N N -2.556 116.213 118.700 0.115 0.000 2.732 52 N HA 0.175 4.912 4.740 -0.005 0.000 0.259 52 N C 0.488 175.871 175.510 -0.210 0.000 1.402 52 N CA -1.019 52.110 53.050 0.133 0.000 0.829 52 N CB 0.767 39.282 38.487 0.048 0.000 1.495 52 N HN -0.359 nan 8.380 nan 0.000 0.511 53 K N -0.332 119.780 120.400 -0.480 0.000 2.147 53 K HA -0.078 4.239 4.320 -0.005 0.000 0.205 53 K C 1.511 177.807 176.600 -0.507 0.000 1.049 53 K CA 1.783 57.461 56.287 -1.015 0.000 0.936 53 K CB -0.824 31.309 32.500 -0.611 0.000 0.722 53 K HN 0.735 nan 8.250 nan 0.000 0.446 54 G N 0.475 109.117 108.800 -0.263 0.000 2.443 54 G HA2 -0.162 3.796 3.960 -0.005 0.000 0.219 54 G HA3 -0.162 3.796 3.960 -0.005 0.000 0.219 54 G C 1.439 176.246 174.900 -0.155 0.000 1.131 54 G CA 0.507 45.506 45.100 -0.168 0.000 0.775 54 G HN 0.191 nan 8.290 nan 0.000 0.547 55 V N 0.545 120.362 119.914 -0.163 0.000 2.407 55 V HA -0.167 3.950 4.120 -0.005 0.000 0.248 55 V C 3.006 179.023 176.094 -0.127 0.000 1.055 55 V CA 1.553 63.781 62.300 -0.121 0.000 1.049 55 V CB -0.059 31.699 31.823 -0.107 0.000 0.662 55 V HN 0.279 nan 8.190 nan 0.000 0.455 56 V N -0.162 119.632 119.914 -0.201 0.000 2.323 56 V HA -0.200 3.917 4.120 -0.005 0.000 0.244 56 V C 2.258 178.278 176.094 -0.123 0.000 1.041 56 V CA 1.947 64.154 62.300 -0.156 0.000 1.025 56 V CB -0.760 30.932 31.823 -0.219 0.000 0.656 56 V HN 0.540 nan 8.190 nan 0.000 0.451 57 D N 0.045 120.351 120.400 -0.156 0.000 2.133 57 D HA -0.229 4.408 4.640 -0.005 0.000 0.195 57 D C 2.153 178.406 176.300 -0.080 0.000 0.997 57 D CA 1.768 55.704 54.000 -0.106 0.000 0.840 57 D CB -0.058 40.678 40.800 -0.106 0.000 0.947 57 D HN 0.473 nan 8.370 nan 0.000 0.452 58 E N 0.959 121.109 120.200 -0.084 0.000 2.028 58 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 58 E C 2.007 178.574 176.600 -0.054 0.000 0.988 58 E CA 1.413 57.770 56.400 -0.071 0.000 0.799 58 E CB -0.453 29.203 29.700 -0.073 0.000 0.755 58 E HN 0.161 nan 8.360 nan 0.000 0.447 59 A N 0.780 123.578 122.820 -0.037 0.000 1.986 59 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 59 A C 2.271 179.859 177.584 0.007 0.000 1.171 59 A CA 1.896 53.933 52.037 -0.000 0.000 0.640 59 A CB -1.091 17.920 19.000 0.017 0.000 0.811 59 A HN 0.532 nan 8.150 nan 0.000 0.451 60 I N -2.815 117.748 120.570 -0.011 0.000 3.419 60 I HA 0.151 4.318 4.170 -0.005 0.000 0.286 60 I C 1.029 177.138 176.117 -0.013 0.000 1.268 60 I CA -0.076 61.221 61.300 -0.004 0.000 1.414 60 I CB -0.179 37.816 38.000 -0.010 0.000 1.074 60 I HN 0.209 nan 8.210 nan 0.000 0.457 61 R N 2.396 122.880 120.500 -0.026 0.000 2.538 61 R HA 0.259 4.596 4.340 -0.005 0.000 0.282 61 R C 1.110 177.396 176.300 -0.023 0.000 1.009 61 R CA 1.233 57.313 56.100 -0.032 0.000 1.063 61 R CB 0.104 30.375 30.300 -0.048 0.000 0.945 61 R HN 0.553 nan 8.270 nan 0.000 0.414 62 G N 4.138 112.924 108.800 -0.023 0.000 2.157 62 G HA2 -0.203 3.755 3.960 -0.005 0.000 0.248 62 G HA3 -0.203 3.755 3.960 -0.005 0.000 0.248 62 G C -0.022 174.872 174.900 -0.010 0.000 0.979 62 G CA 0.094 45.184 45.100 -0.015 0.000 0.650 62 G HN 0.526 nan 8.290 nan 0.000 0.529 63 I N 0.736 121.300 120.570 -0.011 0.000 2.328 63 I HA 0.359 4.526 4.170 -0.005 0.000 0.287 63 I C 1.450 177.549 176.117 -0.030 0.000 1.012 63 I CA -0.766 60.533 61.300 -0.002 0.000 1.195 63 I CB 1.306 39.319 38.000 0.023 0.000 1.350 63 I HN 0.084 nan 8.210 nan 0.000 0.464 64 R N 4.072 124.530 120.500 -0.070 0.000 2.091 64 R HA -0.145 4.192 4.340 -0.005 0.000 0.238 64 R C 1.664 177.819 176.300 -0.242 0.000 1.136 64 R CA 1.885 57.874 56.100 -0.185 0.000 0.959 64 R CB -0.072 30.056 30.300 -0.286 0.000 0.856 64 R HN 0.544 nan 8.270 nan 0.000 0.437 65 H N -1.125 117.936 119.070 -0.015 0.000 2.539 65 H HA 0.355 4.907 4.556 -0.005 0.000 0.269 65 H C -0.293 175.013 175.328 -0.037 0.000 0.980 65 H CA 0.535 56.569 56.048 -0.024 0.000 1.152 65 H CB 0.165 29.914 29.762 -0.022 0.000 1.407 65 H HN 0.194 nan 8.280 nan 0.000 0.564 66 A N 1.253 124.103 122.820 0.049 0.000 2.328 66 A HA 0.328 4.645 4.320 -0.005 0.000 0.284 66 A C 1.013 178.590 177.584 -0.011 0.000 1.160 66 A CA -0.358 51.684 52.037 0.009 0.000 0.818 66 A CB 0.701 19.705 19.000 0.006 0.000 1.087 66 A HN 0.091 nan 8.150 nan 0.000 0.504 67 R N 1.035 121.520 120.500 -0.025 0.000 2.397 67 R HA 0.342 4.679 4.340 -0.005 0.000 0.241 67 R C 0.645 176.933 176.300 -0.021 0.000 0.914 67 R CA 0.543 56.626 56.100 -0.028 0.000 1.071 67 R CB 0.047 30.323 30.300 -0.040 0.000 1.116 67 R HN 1.450 nan 8.270 nan 0.000 0.524 68 G N -0.732 108.059 108.800 -0.015 0.000 2.340 68 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.527 68 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.527 68 G C -1.648 173.261 174.900 0.016 0.000 1.381 68 G CA -0.896 44.202 45.100 -0.004 0.000 1.001 68 G HN -0.090 nan 8.290 nan 0.000 0.626 69 V N 1.657 121.581 119.914 0.017 0.000 2.417 69 V HA 0.495 4.612 4.120 -0.005 0.000 0.291 69 V C 0.981 177.124 176.094 0.081 0.000 1.024 69 V CA -0.869 61.456 62.300 0.042 0.000 0.861 69 V CB 1.410 33.213 31.823 -0.034 0.000 0.985 69 V HN 0.717 nan 8.190 nan 0.000 0.436 70 L N 7.280 128.586 121.223 0.138 0.000 2.540 70 L HA 0.119 4.456 4.340 -0.005 0.000 0.276 70 L C -0.943 176.030 176.870 0.171 0.000 1.212 70 L CA -0.982 53.944 54.840 0.143 0.000 0.893 70 L CB 0.447 42.590 42.059 0.139 0.000 1.138 70 L HN 0.468 nan 8.230 nan 0.000 0.491 71 P HA -0.083 nan 4.420 nan 0.000 0.217 71 P C 0.755 178.182 177.300 0.211 0.000 1.150 71 P CA 0.727 63.913 63.100 0.143 0.000 0.832 71 P CB 0.136 31.887 31.700 0.086 0.000 0.787 72 G N 1.537 110.430 108.800 0.156 0.000 2.349 72 G HA2 0.230 4.187 3.960 -0.005 0.000 0.281 72 G HA3 0.230 4.187 3.960 -0.005 0.000 0.281 72 G C -0.012 174.950 174.900 0.104 0.000 1.182 72 G CA -0.343 44.827 45.100 0.116 0.000 0.899 72 G HN 0.265 nan 8.290 nan 0.000 0.455 73 E N 1.120 121.339 120.200 0.032 0.000 2.408 73 E HA 0.220 4.568 4.350 -0.005 0.000 0.259 73 E C -0.706 175.836 176.600 -0.096 0.000 1.110 73 E CA -0.646 55.645 56.400 -0.181 0.000 0.929 73 E CB 1.066 30.539 29.700 -0.379 0.000 0.971 73 E HN 0.114 nan 8.360 nan 0.000 0.438 74 V N 3.793 123.637 119.914 -0.116 0.000 2.383 74 V HA 0.244 4.361 4.120 -0.005 0.000 0.275 74 V C -2.040 174.015 176.094 -0.065 0.000 1.036 74 V CA -1.875 60.403 62.300 -0.037 0.000 0.889 74 V CB 0.883 32.726 31.823 0.034 0.000 0.985 74 V HN 0.748 nan 8.190 nan 0.000 0.459 75 P HA 0.046 nan 4.420 nan 0.000 0.267 75 P C 0.620 177.903 177.300 -0.028 0.000 1.200 75 P CA -0.074 63.012 63.100 -0.023 0.000 0.772 75 P CB 0.461 32.149 31.700 -0.021 0.000 0.855 76 F N 2.762 122.649 119.950 -0.105 0.000 2.154 76 F HA -0.223 4.298 4.527 -0.010 0.000 0.301 76 F C 1.910 177.628 175.800 -0.137 0.000 1.087 76 F CA 1.824 59.755 58.000 -0.114 0.000 1.274 76 F CB -0.217 38.730 39.000 -0.089 0.000 1.009 76 F HN 0.261 nan 8.300 nan 0.000 0.485 77 K N -0.042 120.320 120.400 -0.063 0.000 2.209 77 K HA -0.169 4.149 4.320 -0.005 0.000 0.204 77 K C 1.684 178.114 176.600 -0.283 0.000 1.048 77 K CA 1.555 57.739 56.287 -0.171 0.000 0.940 77 K CB -0.176 32.270 32.500 -0.091 0.000 0.729 77 K HN 0.378 nan 8.250 nan 0.000 0.451 78 E N 0.302 120.352 120.200 -0.249 0.000 2.481 78 E HA -0.055 4.292 4.350 -0.005 0.000 0.195 78 E C 1.474 177.844 176.600 -0.382 0.000 1.047 78 E CA 0.476 56.724 56.400 -0.253 0.000 0.867 78 E CB 0.135 29.751 29.700 -0.140 0.000 0.858 78 E HN 0.491 nan 8.360 nan 0.000 0.513 79 I N -2.850 117.413 120.570 -0.512 0.000 3.968 79 I HA 0.147 4.314 4.170 -0.005 0.000 0.328 79 I C 1.468 177.253 176.117 -0.553 0.000 1.290 79 I CA 0.048 61.039 61.300 -0.515 0.000 1.163 79 I CB 0.211 37.847 38.000 -0.606 0.000 1.024 79 I HN -0.149 nan 8.210 nan 0.000 0.413 80 E N 1.051 120.858 120.200 -0.655 0.000 2.153 80 E HA -0.189 4.158 4.350 -0.005 0.000 0.194 80 E C 1.306 177.641 176.600 -0.442 0.000 0.988 80 E CA 1.056 57.127 56.400 -0.548 0.000 0.811 80 E CB -0.221 29.178 29.700 -0.502 0.000 0.746 80 E HN 0.639 nan 8.360 nan 0.000 0.466 81 H N -1.144 117.666 119.070 -0.434 0.000 2.556 81 H HA -0.013 4.543 4.556 0.000 0.000 0.268 81 H C 0.758 175.845 175.328 -0.402 0.000 0.996 81 H CA 0.561 56.368 56.048 -0.402 0.000 1.157 81 H CB 0.099 29.601 29.762 -0.434 0.000 1.355 81 H HN 0.167 nan 8.280 nan 0.000 0.597 82 F N -0.550 119.359 119.950 -0.068 0.000 2.727 82 F HA 0.171 4.692 4.527 -0.010 0.000 0.302 82 F C 1.526 177.288 175.800 -0.065 0.000 1.097 82 F CA 0.190 58.151 58.000 -0.065 0.000 1.330 82 F CB 0.306 39.237 39.000 -0.116 0.000 1.084 82 F HN 0.017 nan 8.300 nan 0.000 0.578 83 L N -0.066 121.184 121.223 0.044 0.000 2.959 83 L HA 0.211 4.548 4.340 -0.005 0.000 0.259 83 L C 0.072 176.958 176.870 0.027 0.000 1.185 83 L CA 0.053 54.909 54.840 0.027 0.000 0.998 83 L CB 0.139 42.182 42.059 -0.027 0.000 1.337 83 L HN -0.066 nan 8.230 nan 0.000 0.555 84 E N 1.142 121.362 120.200 0.035 0.000 2.105 84 E HA 0.087 4.434 4.350 -0.005 0.000 0.285 84 E C -0.097 176.526 176.600 0.039 0.000 1.055 84 E CA -0.104 56.316 56.400 0.034 0.000 0.843 84 E CB 1.330 31.056 29.700 0.044 0.000 1.067 84 E HN 0.267 nan 8.360 nan 0.000 0.398 85 E N 1.831 122.050 120.200 0.032 0.000 2.435 85 E HA -0.021 4.326 4.350 -0.005 0.000 0.195 85 E C -0.203 176.413 176.600 0.026 0.000 1.029 85 E CA 0.387 56.805 56.400 0.030 0.000 0.865 85 E CB 0.331 30.046 29.700 0.026 0.000 0.833 85 E HN 0.249 nan 8.360 nan 0.000 0.510 86 K N 2.352 122.767 120.400 0.025 0.000 2.312 86 K HA 0.181 4.499 4.320 -0.005 0.000 0.287 86 K C -2.469 174.144 176.600 0.022 0.000 1.062 86 K CA -1.710 54.590 56.287 0.021 0.000 0.934 86 K CB 0.656 33.167 32.500 0.018 0.000 1.027 86 K HN -0.146 nan 8.250 nan 0.000 0.478 87 P HA -0.102 nan 4.420 nan 0.000 0.262 87 P C 0.200 177.511 177.300 0.018 0.000 1.182 87 P CA 0.181 63.292 63.100 0.018 0.000 0.761 87 P CB 0.803 32.509 31.700 0.011 0.000 0.795 88 A N 3.684 126.517 122.820 0.023 0.000 2.024 88 A HA -0.174 4.143 4.320 -0.005 0.000 0.220 88 A C 1.813 179.407 177.584 0.017 0.000 1.164 88 A CA 2.057 54.109 52.037 0.024 0.000 0.643 88 A CB -1.395 17.626 19.000 0.036 0.000 0.806 88 A HN 0.529 nan 8.150 nan 0.000 0.451 89 V N -2.950 116.970 119.914 0.010 0.000 3.041 89 V HA 0.024 4.141 4.120 -0.005 0.000 0.260 89 V C 1.063 177.156 176.094 -0.001 0.000 1.105 89 V CA 0.620 62.920 62.300 0.000 0.000 1.125 89 V CB -1.325 30.493 31.823 -0.009 0.000 0.730 89 V HN 0.277 nan 8.190 nan 0.000 0.479 90 S N 1.278 116.979 115.700 0.002 0.000 2.593 90 S HA 0.364 4.832 4.470 -0.005 0.000 0.300 90 S C 1.458 176.058 174.600 -0.000 0.000 1.267 90 S CA 1.076 59.277 58.200 0.001 0.000 1.065 90 S CB 0.109 63.312 63.200 0.004 0.000 0.807 90 S HN 1.538 nan 8.310 nan 0.000 0.499 91 G N 2.279 111.077 108.800 -0.003 0.000 2.241 91 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.244 91 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.244 91 G C 0.035 174.930 174.900 -0.007 0.000 0.998 91 G CA -0.104 44.994 45.100 -0.004 0.000 0.621 91 G HN 0.608 nan 8.290 nan 0.000 0.519 92 L N 1.027 122.244 121.223 -0.010 0.000 2.380 92 L HA 0.635 4.973 4.340 -0.005 0.000 0.273 92 L C 0.480 177.338 176.870 -0.019 0.000 1.138 92 L CA -0.134 54.697 54.840 -0.016 0.000 0.832 92 L CB 0.942 42.989 42.059 -0.020 0.000 1.124 92 L HN 0.249 nan 8.230 nan 0.000 0.454 93 E N 3.089 123.276 120.200 -0.022 0.000 2.312 93 E HA 0.390 4.737 4.350 -0.005 0.000 0.267 93 E C -2.504 174.079 176.600 -0.029 0.000 0.894 93 E CA -2.177 54.210 56.400 -0.022 0.000 0.773 93 E CB 1.876 31.566 29.700 -0.017 0.000 1.241 93 E HN 0.302 nan 8.360 nan 0.000 0.432 94 P HA -0.091 nan 4.420 nan 0.000 0.261 94 P C 0.613 177.894 177.300 -0.032 0.000 1.173 94 P CA 1.501 64.580 63.100 -0.034 0.000 0.760 94 P CB 0.346 32.028 31.700 -0.030 0.000 0.783 95 G N 2.234 111.012 108.800 -0.037 0.000 2.268 95 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.240 95 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.240 95 G C 0.137 175.019 174.900 -0.031 0.000 1.010 95 G CA -0.160 44.920 45.100 -0.032 0.000 0.618 95 G HN 0.505 nan 8.290 nan 0.000 0.516 96 D N 0.255 120.637 120.400 -0.031 0.000 2.406 96 D HA 0.374 5.011 4.640 -0.005 0.000 0.234 96 D C 0.399 176.679 176.300 -0.032 0.000 1.196 96 D CA 0.203 54.187 54.000 -0.027 0.000 0.881 96 D CB 1.045 41.830 40.800 -0.025 0.000 1.205 96 D HN 0.357 nan 8.370 nan 0.000 0.453 97 L N 1.971 123.180 121.223 -0.023 0.000 2.307 97 L HA 0.456 4.793 4.340 -0.005 0.000 0.284 97 L C -0.607 176.254 176.870 -0.015 0.000 1.023 97 L CA -0.568 54.259 54.840 -0.021 0.000 0.810 97 L CB 1.514 43.568 42.059 -0.009 0.000 1.231 97 L HN 0.244 nan 8.230 nan 0.000 0.423 98 V N 1.258 121.160 119.914 -0.020 0.000 3.102 98 V HA 0.712 4.830 4.120 -0.005 0.000 0.312 98 V C -0.924 175.182 176.094 0.021 0.000 1.135 98 V CA -0.813 61.484 62.300 -0.004 0.000 1.022 98 V CB 1.855 33.666 31.823 -0.019 0.000 1.056 98 V HN 0.863 nan 8.190 nan 0.000 0.436 99 E N 0.975 121.202 120.200 0.045 0.000 2.183 99 E HA 0.648 4.996 4.350 -0.005 0.000 0.271 99 E C -1.346 175.319 176.600 0.109 0.000 0.919 99 E CA -0.821 55.628 56.400 0.082 0.000 0.781 99 E CB 2.218 31.959 29.700 0.067 0.000 1.140 99 E HN 0.739 nan 8.360 nan 0.000 0.402 100 V N 6.133 126.154 119.914 0.178 0.000 2.530 100 V HA 0.095 4.212 4.120 -0.005 0.000 0.282 100 V C 0.790 176.985 176.094 0.168 0.000 1.048 100 V CA 0.082 62.518 62.300 0.227 0.000 0.997 100 V CB 0.773 32.823 31.823 0.378 0.000 0.987 100 V HN 0.683 nan 8.190 nan 0.000 0.477 101 I N 1.812 122.460 120.570 0.129 0.000 4.154 101 I HA 0.776 4.943 4.170 -0.005 0.000 0.334 101 I C 0.549 176.655 176.117 -0.020 0.000 1.371 101 I CA 0.229 61.559 61.300 0.050 0.000 1.110 101 I CB 0.289 38.306 38.000 0.028 0.000 1.085 101 I HN 0.491 nan 8.210 nan 0.000 0.398 102 A N 0.268 123.057 122.820 -0.053 0.000 2.609 102 A HA 0.866 5.183 4.320 -0.005 0.000 0.291 102 A C 0.146 177.609 177.584 -0.201 0.000 1.096 102 A CA -0.300 51.587 52.037 -0.251 0.000 0.684 102 A CB 0.421 19.093 19.000 -0.547 0.000 1.282 102 A HN 1.146 nan 8.150 nan 0.000 0.412 103 G N 0.306 108.992 108.800 -0.190 0.000 2.725 103 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.220 103 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.220 103 G C -1.658 173.257 174.900 0.025 0.000 1.357 103 G CA 0.040 45.167 45.100 0.045 0.000 0.866 103 G HN 0.746 nan 8.290 nan 0.000 0.548 104 P HA 0.030 nan 4.420 nan 0.000 0.216 104 P C 1.378 178.405 177.300 -0.455 0.000 1.150 104 P CA 1.527 64.422 63.100 -0.342 0.000 0.837 104 P CB -0.095 31.250 31.700 -0.592 0.000 0.786 105 F N -0.587 119.401 119.950 0.063 0.000 2.693 105 F HA 0.139 4.663 4.527 -0.005 0.000 0.303 105 F C 1.206 177.039 175.800 0.056 0.000 1.143 105 F CA -0.437 57.566 58.000 0.006 0.000 1.389 105 F CB -0.907 38.145 39.000 0.086 0.000 1.060 105 F HN -0.213 nan 8.300 nan 0.000 0.535 106 K N 0.768 121.248 120.400 0.134 0.000 2.484 106 K HA 0.245 4.563 4.320 -0.005 0.000 0.280 106 K C 1.335 177.983 176.600 0.080 0.000 1.013 106 K CA 1.104 57.453 56.287 0.102 0.000 1.029 106 K CB 0.143 32.657 32.500 0.024 0.000 0.902 106 K HN 0.482 nan 8.250 nan 0.000 0.481 107 G N 2.655 111.511 108.800 0.094 0.000 2.241 107 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.244 107 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.244 107 G C -0.185 174.775 174.900 0.100 0.000 0.998 107 G CA 0.075 45.218 45.100 0.072 0.000 0.621 107 G HN 0.655 nan 8.290 nan 0.000 0.519 108 Q N 0.588 120.480 119.800 0.152 0.000 2.299 108 Q HA 0.595 4.932 4.340 -0.005 0.000 0.246 108 Q C -0.070 176.102 176.000 0.286 0.000 0.935 108 Q CA 0.077 55.997 55.803 0.195 0.000 0.887 108 Q CB 1.038 29.843 28.738 0.111 0.000 1.223 108 Q HN 0.357 nan 8.270 nan 0.000 0.439 109 K N 0.472 121.024 120.400 0.253 0.000 2.156 109 K HA 0.777 5.094 4.320 -0.005 0.000 0.250 109 K C -1.071 175.637 176.600 0.180 0.000 0.955 109 K CA -0.403 55.991 56.287 0.178 0.000 0.855 109 K CB 1.794 34.355 32.500 0.102 0.000 1.101 109 K HN 0.662 nan 8.250 nan 0.000 0.434 110 A N 1.628 124.457 122.820 0.014 0.000 2.602 110 A HA 0.533 4.850 4.320 -0.005 0.000 0.290 110 A C -1.663 175.845 177.584 -0.128 0.000 1.114 110 A CA -0.747 51.201 52.037 -0.148 0.000 0.683 110 A CB 1.470 20.140 19.000 -0.550 0.000 1.281 110 A HN 0.610 nan 8.150 nan 0.000 0.416 111 K N 0.820 121.127 120.400 -0.154 0.000 2.244 111 K HA 0.591 4.908 4.320 -0.005 0.000 0.260 111 K C -0.988 175.530 176.600 -0.138 0.000 0.951 111 K CA -0.530 55.691 56.287 -0.110 0.000 0.826 111 K CB 1.488 33.943 32.500 -0.075 0.000 1.108 111 K HN 0.496 nan 8.250 nan 0.000 0.433 112 V N 5.095 124.946 119.914 -0.105 0.000 2.529 112 V HA -0.049 4.069 4.120 -0.005 0.000 0.292 112 V C 1.148 177.190 176.094 -0.087 0.000 1.028 112 V CA 0.061 62.301 62.300 -0.100 0.000 1.074 112 V CB 1.058 32.837 31.823 -0.072 0.000 0.958 112 V HN 0.722 nan 8.190 nan 0.000 0.481 113 V N 3.876 123.733 119.914 -0.096 0.000 2.575 113 V HA 0.188 4.305 4.120 -0.005 0.000 0.242 113 V C 0.664 176.722 176.094 -0.060 0.000 1.045 113 V CA 1.092 63.347 62.300 -0.076 0.000 1.065 113 V CB 0.028 31.801 31.823 -0.083 0.000 0.717 113 V HN 0.907 nan 8.190 nan 0.000 0.467 114 K N 0.490 120.851 120.400 -0.064 0.000 2.583 114 K HA 0.386 4.703 4.320 -0.005 0.000 0.260 114 K C -1.664 174.906 176.600 -0.051 0.000 0.931 114 K CA -0.607 55.650 56.287 -0.050 0.000 0.849 114 K CB 2.312 34.783 32.500 -0.048 0.000 1.347 114 K HN 0.281 nan 8.250 nan 0.000 0.425 115 I N 0.053 120.599 120.570 -0.039 0.000 2.525 115 I HA 0.566 4.733 4.170 -0.005 0.000 0.301 115 I C -0.902 175.197 176.117 -0.029 0.000 0.992 115 I CA -0.339 60.940 61.300 -0.035 0.000 1.162 115 I CB 1.890 39.874 38.000 -0.028 0.000 1.332 115 I HN 0.509 nan 8.210 nan 0.000 0.458 116 D N 4.476 124.860 120.400 -0.027 0.000 2.432 116 D HA 0.131 4.769 4.640 -0.005 0.000 0.265 116 D C 0.730 177.021 176.300 -0.016 0.000 1.160 116 D CA -0.447 53.540 54.000 -0.021 0.000 0.911 116 D CB 0.968 41.754 40.800 -0.024 0.000 1.052 116 D HN 0.789 nan 8.370 nan 0.000 0.508 117 E N 0.762 120.955 120.200 -0.012 0.000 2.274 117 E HA -0.103 4.244 4.350 -0.005 0.000 0.194 117 E C 0.996 177.594 176.600 -0.003 0.000 0.996 117 E CA 0.399 56.795 56.400 -0.007 0.000 0.840 117 E CB 0.090 29.787 29.700 -0.004 0.000 0.772 117 E HN 0.147 nan 8.360 nan 0.000 0.491 118 S N 1.136 116.833 115.700 -0.004 0.000 2.383 118 S HA -0.101 4.367 4.470 -0.005 0.000 0.229 118 S C 1.600 176.199 174.600 -0.001 0.000 1.030 118 S CA 1.466 59.665 58.200 -0.002 0.000 1.002 118 S CB -0.041 63.157 63.200 -0.003 0.000 0.829 118 S HN 0.237 nan 8.310 nan 0.000 0.467 119 K N 0.359 120.756 120.400 -0.005 0.000 2.358 119 K HA 0.120 4.438 4.320 -0.005 0.000 0.200 119 K C -0.305 176.291 176.600 -0.006 0.000 1.030 119 K CA 0.128 56.412 56.287 -0.006 0.000 1.097 119 K CB 0.442 32.935 32.500 -0.011 0.000 0.862 119 K HN 0.008 nan 8.250 nan 0.000 0.534 120 D N 2.070 122.467 120.400 -0.005 0.000 2.689 120 D HA -0.185 4.452 4.640 -0.005 0.000 0.237 120 D C -1.131 175.160 176.300 -0.015 0.000 1.148 120 D CA 1.027 55.025 54.000 -0.003 0.000 0.656 120 D CB -0.862 39.943 40.800 0.009 0.000 1.050 120 D HN 0.378 nan 8.370 nan 0.000 0.426 121 E N -1.104 119.080 120.200 -0.026 0.000 2.299 121 E HA 0.687 5.034 4.350 -0.005 0.000 0.265 121 E C -0.912 175.659 176.600 -0.047 0.000 0.911 121 E CA -1.153 55.220 56.400 -0.045 0.000 0.789 121 E CB 2.767 32.436 29.700 -0.051 0.000 1.246 121 E HN -0.007 nan 8.360 nan 0.000 0.427 122 V N 2.248 122.124 119.914 -0.064 0.000 2.588 122 V HA 0.370 4.488 4.120 -0.005 0.000 0.304 122 V C -1.169 174.865 176.094 -0.101 0.000 1.042 122 V CA -0.620 61.637 62.300 -0.072 0.000 0.877 122 V CB 1.864 33.648 31.823 -0.066 0.000 0.996 122 V HN 0.418 nan 8.190 nan 0.000 0.425 123 V N 7.303 127.156 119.914 -0.100 0.000 2.439 123 V HA 0.629 4.747 4.120 -0.005 0.000 0.282 123 V C -0.004 175.992 176.094 -0.163 0.000 1.039 123 V CA -0.042 62.185 62.300 -0.122 0.000 0.913 123 V CB 1.489 33.258 31.823 -0.091 0.000 0.983 123 V HN 0.903 nan 8.190 nan 0.000 0.460 124 V N 2.793 122.562 119.914 -0.243 0.000 3.040 124 V HA 0.684 4.801 4.120 -0.005 0.000 0.312 124 V C -0.933 174.924 176.094 -0.395 0.000 1.115 124 V CA -0.803 61.291 62.300 -0.343 0.000 0.998 124 V CB 2.314 33.838 31.823 -0.498 0.000 1.042 124 V HN 0.796 nan 8.190 nan 0.000 0.433 125 Q N 2.182 121.771 119.800 -0.352 0.000 2.333 125 Q HA 0.528 4.865 4.340 -0.005 0.000 0.268 125 Q C -1.490 174.339 176.000 -0.283 0.000 1.007 125 Q CA -0.383 55.269 55.803 -0.252 0.000 0.810 125 Q CB 2.396 31.064 28.738 -0.115 0.000 1.264 125 Q HN 0.751 nan 8.270 nan 0.000 0.452 126 F N 1.802 121.707 119.950 -0.076 0.000 2.471 126 F HA -0.007 4.517 4.527 -0.005 0.000 0.353 126 F C 1.703 177.490 175.800 -0.022 0.000 1.113 126 F CA -0.290 57.680 58.000 -0.050 0.000 1.262 126 F CB 0.458 39.427 39.000 -0.051 0.000 1.146 126 F HN 0.533 nan 8.300 nan 0.000 0.578 127 I N 1.407 122.087 120.570 0.184 0.000 2.226 127 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 127 I C 1.745 177.918 176.117 0.094 0.000 1.100 127 I CA 1.426 62.787 61.300 0.101 0.000 1.374 127 I CB -0.845 37.206 38.000 0.084 0.000 1.057 127 I HN 0.531 nan 8.210 nan 0.000 0.413 128 D N 0.847 121.314 120.400 0.111 0.000 2.355 128 D HA 0.100 4.737 4.640 -0.005 0.000 0.218 128 D C 0.888 177.225 176.300 0.062 0.000 1.004 128 D CA 0.235 54.277 54.000 0.070 0.000 0.880 128 D CB -0.018 40.813 40.800 0.053 0.000 0.911 128 D HN 0.204 nan 8.370 nan 0.000 0.528 129 A N 0.223 123.096 122.820 0.088 0.000 2.440 129 A HA 0.214 4.531 4.320 -0.005 0.000 0.251 129 A C 1.214 178.828 177.584 0.050 0.000 1.089 129 A CA -0.315 51.766 52.037 0.073 0.000 0.779 129 A CB 0.277 19.343 19.000 0.109 0.000 1.022 129 A HN -0.011 nan 8.150 nan 0.000 0.492 130 I N 2.443 123.036 120.570 0.037 0.000 2.233 130 I HA -0.100 4.067 4.170 -0.005 0.000 0.243 130 I C 0.654 176.788 176.117 0.028 0.000 1.093 130 I CA 1.269 62.586 61.300 0.028 0.000 1.380 130 I CB -0.111 37.902 38.000 0.021 0.000 1.067 130 I HN 0.393 nan 8.210 nan 0.000 0.413 131 V N 3.636 123.568 119.914 0.031 0.000 2.348 131 V HA 0.224 4.342 4.120 -0.005 0.000 0.270 131 V C -2.113 174.003 176.094 0.037 0.000 1.037 131 V CA -1.346 60.971 62.300 0.029 0.000 0.872 131 V CB 0.397 32.236 31.823 0.026 0.000 1.002 131 V HN 0.182 nan 8.190 nan 0.000 0.464 132 P HA 0.358 nan 4.420 nan 0.000 0.247 132 P C -0.387 176.922 177.300 0.016 0.000 1.756 132 P CA -0.024 63.092 63.100 0.025 0.000 1.117 132 P CB 0.390 32.096 31.700 0.010 0.000 1.869 133 I N 5.679 126.267 120.570 0.030 0.000 2.396 133 I HA 0.242 4.410 4.170 -0.005 0.000 0.292 133 I C -1.705 174.406 176.117 -0.010 0.000 0.999 133 I CA -2.652 58.657 61.300 0.016 0.000 1.310 133 I CB 1.574 39.594 38.000 0.032 0.000 1.404 133 I HN 0.117 nan 8.210 nan 0.000 0.496 134 P HA 0.111 nan 4.420 nan 0.000 0.276 134 P C -0.891 176.363 177.300 -0.078 0.000 1.253 134 P CA -0.060 62.997 63.100 -0.071 0.000 0.766 134 P CB 0.896 32.561 31.700 -0.059 0.000 0.845 135 V N 3.772 123.601 119.914 -0.141 0.000 2.417 135 V HA 0.304 4.421 4.120 -0.005 0.000 0.291 135 V C 0.870 176.864 176.094 -0.167 0.000 1.024 135 V CA -0.365 61.846 62.300 -0.148 0.000 0.861 135 V CB 1.601 33.305 31.823 -0.198 0.000 0.985 135 V HN 0.626 nan 8.190 nan 0.000 0.436 136 T N 6.551 121.041 114.554 -0.107 0.000 2.733 136 T HA 0.676 5.023 4.350 -0.005 0.000 0.294 136 T C -0.557 174.082 174.700 -0.101 0.000 0.956 136 T CA -0.210 61.830 62.100 -0.101 0.000 0.987 136 T CB -0.149 68.677 68.868 -0.070 0.000 0.920 136 T HN 0.424 nan 8.240 nan 0.000 0.470 137 I N 3.670 124.165 120.570 -0.126 0.000 2.648 137 I HA 0.439 4.607 4.170 -0.005 0.000 0.304 137 I C 0.492 176.497 176.117 -0.187 0.000 1.009 137 I CA -1.390 59.813 61.300 -0.162 0.000 1.114 137 I CB 2.051 39.990 38.000 -0.100 0.000 1.293 137 I HN 0.470 nan 8.210 nan 0.000 0.449 138 K N 2.274 122.474 120.400 -0.333 0.000 2.436 138 K HA 0.065 4.382 4.320 -0.005 0.000 0.275 138 K C 1.192 177.752 176.600 -0.068 0.000 0.999 138 K CA 0.225 56.384 56.287 -0.213 0.000 0.980 138 K CB 0.709 33.043 32.500 -0.277 0.000 0.919 138 K HN 0.902 nan 8.250 nan 0.000 0.484 139 G N 2.663 111.457 108.800 -0.010 0.000 2.450 139 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.220 139 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.220 139 G C 0.800 175.747 174.900 0.079 0.000 1.130 139 G CA 0.673 45.788 45.100 0.025 0.000 0.760 139 G HN 0.640 nan 8.290 nan 0.000 0.557 140 D N -0.567 119.910 120.400 0.128 0.000 2.310 140 D HA -0.038 4.600 4.640 -0.005 0.000 0.212 140 D C 1.267 177.712 176.300 0.242 0.000 0.965 140 D CA 0.521 54.620 54.000 0.165 0.000 0.879 140 D CB -0.085 40.818 40.800 0.172 0.000 0.921 140 D HN 0.397 nan 8.370 nan 0.000 0.510 141 Y N -0.037 120.282 120.300 0.033 0.000 2.466 141 Y HA 0.132 4.679 4.550 -0.005 0.000 0.272 141 Y C 0.849 176.779 175.900 0.051 0.000 1.169 141 Y CA -0.684 57.446 58.100 0.050 0.000 1.285 141 Y CB -0.152 38.357 38.460 0.081 0.000 1.078 141 Y HN -0.218 nan 8.280 nan 0.000 0.523 142 V N -1.327 118.691 119.914 0.173 0.000 2.960 142 V HA 0.726 4.844 4.120 -0.005 0.000 0.315 142 V C -0.476 175.657 176.094 0.065 0.000 1.087 142 V CA -1.186 61.177 62.300 0.105 0.000 0.982 142 V CB 2.726 34.584 31.823 0.058 0.000 1.039 142 V HN 0.065 nan 8.190 nan 0.000 0.437 143 R N 3.356 123.886 120.500 0.049 0.000 2.628 143 R HA 0.524 4.862 4.340 -0.005 0.000 0.288 143 R C -1.578 174.734 176.300 0.020 0.000 0.980 143 R CA -0.834 55.285 56.100 0.030 0.000 0.891 143 R CB 1.959 32.276 30.300 0.027 0.000 1.188 143 R HN 0.957 nan 8.270 nan 0.000 0.450 144 L N 5.162 126.392 121.223 0.012 0.000 2.513 144 L HA 0.145 4.483 4.340 -0.005 0.000 0.272 144 L C 0.594 177.468 176.870 0.008 0.000 1.187 144 L CA 0.681 55.525 54.840 0.005 0.000 0.895 144 L CB 0.396 42.456 42.059 0.002 0.000 1.147 144 L HN 0.822 nan 8.230 nan 0.000 0.483 145 I N 1.686 122.260 120.570 0.007 0.000 2.685 145 I HA 0.113 4.281 4.170 -0.005 0.000 0.251 145 I C 0.481 176.600 176.117 0.004 0.000 1.102 145 I CA 0.314 61.619 61.300 0.008 0.000 1.442 145 I CB 0.175 38.182 38.000 0.013 0.000 1.194 145 I HN 0.565 nan 8.210 nan 0.000 0.448 146 S N 0.917 116.617 115.700 0.001 0.000 2.614 146 S HA 0.337 4.804 4.470 -0.005 0.000 0.288 146 S C -0.566 174.030 174.600 -0.006 0.000 1.137 146 S CA -0.780 57.419 58.200 -0.002 0.000 0.992 146 S CB 1.400 64.599 63.200 -0.001 0.000 1.026 146 S HN -0.001 nan 8.310 nan 0.000 0.486 147 K N 2.498 122.895 120.400 -0.005 0.000 2.355 147 K HA 0.204 4.521 4.320 -0.005 0.000 0.270 147 K C 0.051 176.647 176.600 -0.008 0.000 1.003 147 K CA -0.241 56.041 56.287 -0.007 0.000 0.957 147 K CB 0.517 33.014 32.500 -0.006 0.000 0.939 147 K HN 0.504 nan 8.250 nan 0.000 0.482 148 L N 0.000 121.217 121.223 -0.010 0.000 2.949 148 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 148 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 148 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502