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 3izr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSTEKKQLNP MRDIKVQKLV LNISVGESGD RLTRASKVLE QLSGQSPVFS DATA SEQUENCE KARYTVRSFG IRRNEKIACY VTIRGEKAMQ LLESGLKVKE YELLRRNFSD DATA SEQUENCE TGCFGFGIQE HIDLGMKYDP STGIYGMDFF VVLERAGYRV SRRRRCKARV DATA SEQUENCE GIHQRVTKED AMKWFQVKYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.896 176.300 -0.673 0.000 1.140 1 M CA 0.000 54.533 55.300 -1.278 0.000 0.988 1 M CB 0.000 32.250 32.600 -0.583 0.000 1.302 2 S N 1.591 117.088 115.700 -0.337 0.000 2.498 2 S HA -0.282 4.188 4.470 0.000 0.000 0.327 2 S C 1.338 175.928 174.600 -0.016 0.000 1.055 2 S CA 2.001 60.136 58.200 -0.109 0.000 1.107 2 S CB -1.049 62.106 63.200 -0.074 0.000 0.593 2 S HN 0.758 nan 8.310 nan 0.000 0.517 3 T N 0.726 115.292 114.554 0.020 0.000 3.816 3 T HA -0.339 4.011 4.350 0.000 0.000 0.228 3 T C 1.112 175.844 174.700 0.053 0.000 1.109 3 T CA 2.004 64.144 62.100 0.067 0.000 1.349 3 T CB -0.924 68.037 68.868 0.156 0.000 0.612 3 T HN 0.834 nan 8.240 nan 0.000 0.658 4 E N 0.362 120.587 120.200 0.041 0.000 2.245 4 E HA -0.248 4.102 4.350 0.000 0.000 0.217 4 E C 0.974 177.596 176.600 0.035 0.000 1.069 4 E CA 1.539 57.963 56.400 0.040 0.000 0.877 4 E CB -0.146 29.568 29.700 0.023 0.000 0.757 4 E HN 0.546 nan 8.360 nan 0.000 0.464 5 K N 0.466 120.882 120.400 0.027 0.000 2.228 5 K HA -0.000 4.320 4.320 0.000 0.000 0.284 5 K C 0.224 176.841 176.600 0.028 0.000 1.088 5 K CA 0.179 56.479 56.287 0.023 0.000 0.941 5 K CB 0.453 32.962 32.500 0.015 0.000 1.158 5 K HN 0.005 nan 8.250 nan 0.000 0.438 6 K N 2.592 123.010 120.400 0.029 0.000 2.832 6 K HA 0.058 4.378 4.320 0.000 0.000 0.279 6 K C -0.301 176.315 176.600 0.027 0.000 2.110 6 K CA -0.066 56.239 56.287 0.030 0.000 1.163 6 K CB 0.709 33.232 32.500 0.038 0.000 2.731 6 K HN 0.416 nan 8.250 nan 0.000 0.582 7 Q N 0.366 120.185 119.800 0.032 0.000 1.264 7 Q HA 0.207 4.547 4.340 0.000 0.000 0.123 7 Q C -0.771 175.252 176.000 0.038 0.000 0.742 7 Q CA 0.336 56.157 55.803 0.031 0.000 0.595 7 Q CB -0.007 28.746 28.738 0.026 0.000 1.089 7 Q HN 0.451 nan 8.270 nan 0.000 0.317 8 L N 0.946 122.197 121.223 0.047 0.000 6.859 8 L HA -0.501 3.839 4.340 0.000 0.000 0.060 8 L C 1.219 178.129 176.870 0.066 0.000 1.442 8 L CA 2.231 57.107 54.840 0.061 0.000 1.727 8 L CB -0.558 41.540 42.059 0.065 0.000 2.650 8 L HN 0.737 nan 8.230 nan 0.000 1.052 9 N N -0.161 118.593 118.700 0.090 0.000 0.948 9 N HA -0.290 4.450 4.740 0.000 0.000 0.152 9 N C -1.168 174.385 175.510 0.072 0.000 0.382 9 N CA 1.856 54.971 53.050 0.108 0.000 0.854 9 N CB -2.673 35.916 38.487 0.169 0.000 1.651 9 N HN 0.680 nan 8.380 nan 0.000 0.599 10 P HA -0.264 nan 4.420 nan 0.000 0.237 10 P C 1.469 178.771 177.300 0.003 0.000 1.132 10 P CA 2.950 66.059 63.100 0.015 0.000 0.939 10 P CB -0.287 31.420 31.700 0.010 0.000 0.749 11 M N -2.112 117.501 119.600 0.022 0.000 2.254 11 M HA -0.051 4.429 4.480 0.000 0.000 0.265 11 M C 2.263 178.586 176.300 0.038 0.000 1.066 11 M CA 1.428 56.743 55.300 0.025 0.000 1.123 11 M CB -1.278 31.343 32.600 0.036 0.000 1.388 11 M HN -0.007 nan 8.290 nan 0.000 0.425 12 R N 1.191 121.731 120.500 0.068 0.000 2.090 12 R HA -0.053 4.288 4.340 0.000 0.000 0.228 12 R C 0.199 176.566 176.300 0.111 0.000 1.110 12 R CA 0.636 56.803 56.100 0.111 0.000 0.973 12 R CB -0.730 29.663 30.300 0.155 0.000 0.869 12 R HN 0.525 nan 8.270 nan 0.000 0.440 13 D N 0.898 121.316 120.400 0.029 0.000 2.423 13 D HA -0.054 4.586 4.640 0.000 0.000 0.238 13 D C 0.493 176.548 176.300 -0.408 0.000 1.142 13 D CA -0.092 53.763 54.000 -0.242 0.000 0.884 13 D CB 0.849 41.259 40.800 -0.651 0.000 1.199 13 D HN -0.030 nan 8.370 nan 0.000 0.438 14 I N 0.440 120.569 120.570 -0.736 0.000 3.060 14 I HA 0.104 4.274 4.170 0.000 0.000 0.285 14 I C 0.559 176.480 176.117 -0.327 0.000 1.190 14 I CA -0.009 61.063 61.300 -0.381 0.000 1.363 14 I CB 0.261 38.130 38.000 -0.218 0.000 1.396 14 I HN 0.649 nan 8.210 nan 0.000 0.607 15 K N 4.559 124.902 120.400 -0.096 0.000 2.466 15 K HA 0.601 4.921 4.320 0.000 0.000 0.277 15 K C -1.549 175.086 176.600 0.059 0.000 1.039 15 K CA -0.948 55.313 56.287 -0.043 0.000 0.904 15 K CB 1.590 34.066 32.500 -0.040 0.000 1.506 15 K HN 0.301 nan 8.250 nan 0.000 0.441 16 V N -0.146 119.813 119.914 0.075 0.000 2.350 16 V HA 0.247 4.367 4.120 0.000 0.000 0.276 16 V C 0.924 177.042 176.094 0.039 0.000 1.028 16 V CA -0.442 61.915 62.300 0.096 0.000 0.860 16 V CB 1.039 32.951 31.823 0.148 0.000 0.990 16 V HN 0.975 nan 8.190 nan 0.000 0.453 17 Q N 4.674 124.472 119.800 -0.003 0.000 2.016 17 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 17 Q C 0.659 176.661 176.000 0.003 0.000 0.978 17 Q CA 2.213 58.004 55.803 -0.021 0.000 0.833 17 Q CB 0.128 28.792 28.738 -0.122 0.000 0.895 17 Q HN 0.970 nan 8.270 nan 0.000 0.427 18 K N -2.044 118.349 120.400 -0.012 0.000 2.660 18 K HA 0.333 4.653 4.320 0.000 0.000 0.285 18 K C -1.903 174.691 176.600 -0.011 0.000 0.997 18 K CA -0.773 55.519 56.287 0.008 0.000 0.861 18 K CB 0.094 32.609 32.500 0.024 0.000 1.469 18 K HN 0.085 nan 8.250 nan 0.000 0.395 19 L N 2.487 123.725 121.223 0.024 0.000 2.319 19 L HA 0.501 4.841 4.340 0.000 0.000 0.281 19 L C -1.404 175.493 176.870 0.046 0.000 1.005 19 L CA -1.006 53.852 54.840 0.029 0.000 0.828 19 L CB 1.739 43.853 42.059 0.092 0.000 1.227 19 L HN 0.542 nan 8.230 nan 0.000 0.415 20 V N 5.913 125.851 119.914 0.039 0.000 2.370 20 V HA 0.339 4.459 4.120 0.000 0.000 0.279 20 V C -0.143 175.910 176.094 -0.069 0.000 1.029 20 V CA -0.628 61.687 62.300 0.025 0.000 0.870 20 V CB 1.657 33.500 31.823 0.034 0.000 0.984 20 V HN 0.504 nan 8.190 nan 0.000 0.451 21 L N 5.512 126.657 121.223 -0.130 0.000 2.287 21 L HA 0.668 5.008 4.340 0.000 0.000 0.287 21 L C -0.743 175.975 176.870 -0.253 0.000 1.022 21 L CA 0.160 54.766 54.840 -0.389 0.000 0.814 21 L CB 1.229 42.956 42.059 -0.553 0.000 1.217 21 L HN 0.857 nan 8.230 nan 0.000 0.420 22 N N 4.951 123.478 118.700 -0.288 0.000 2.242 22 N HA 0.489 5.229 4.740 0.000 0.000 0.292 22 N C -1.464 173.926 175.510 -0.200 0.000 1.125 22 N CA -0.608 52.343 53.050 -0.164 0.000 0.783 22 N CB 2.255 40.620 38.487 -0.204 0.000 1.558 22 N HN 0.721 nan 8.380 nan 0.000 0.472 23 I N 1.125 121.620 120.570 -0.126 0.000 2.493 23 I HA 0.627 4.797 4.170 0.000 0.000 0.298 23 I C -1.128 174.938 176.117 -0.085 0.000 0.998 23 I CA -0.373 60.863 61.300 -0.105 0.000 1.137 23 I CB 1.439 39.395 38.000 -0.074 0.000 1.310 23 I HN 0.467 nan 8.210 nan 0.000 0.445 24 S N 5.240 120.895 115.700 -0.076 0.000 2.733 24 S HA 0.548 5.018 4.470 0.000 0.000 0.294 24 S C -0.030 174.551 174.600 -0.031 0.000 1.149 24 S CA -0.504 57.663 58.200 -0.056 0.000 1.034 24 S CB 1.872 65.027 63.200 -0.074 0.000 1.015 24 S HN 0.575 nan 8.310 nan 0.000 0.486 25 V N 1.137 121.045 119.914 -0.010 0.000 4.397 25 V HA 0.734 4.854 4.120 0.000 0.000 0.158 25 V C 0.587 176.692 176.094 0.019 0.000 1.309 25 V CA 0.354 62.658 62.300 0.007 0.000 1.184 25 V CB -0.012 31.820 31.823 0.015 0.000 1.330 25 V HN 1.132 nan 8.190 nan 0.000 0.607 26 G N 1.735 110.551 108.800 0.026 0.000 2.627 26 G HA2 0.181 4.141 3.960 0.000 0.000 0.680 26 G HA3 0.181 4.141 3.960 0.000 0.000 0.680 26 G C -0.555 174.375 174.900 0.050 0.000 1.341 26 G CA -0.314 44.812 45.100 0.043 0.000 0.835 26 G HN 0.899 nan 8.290 nan 0.000 0.643 27 E N 0.877 121.116 120.200 0.065 0.000 2.680 27 E HA 0.278 4.628 4.350 0.000 0.000 0.278 27 E C 1.234 177.874 176.600 0.066 0.000 1.018 27 E CA 1.129 57.572 56.400 0.072 0.000 0.991 27 E CB 0.244 29.995 29.700 0.085 0.000 1.006 27 E HN 1.914 nan 8.360 nan 0.000 0.464 28 S N 0.861 116.595 115.700 0.056 0.000 1.811 28 S HA -0.249 4.221 4.470 0.000 0.000 0.234 28 S C 1.266 175.886 174.600 0.033 0.000 0.947 28 S CA 1.578 59.806 58.200 0.047 0.000 1.485 28 S CB -1.724 61.512 63.200 0.061 0.000 1.892 28 S HN 0.927 nan 8.310 nan 0.000 0.542 29 G N 0.841 109.663 108.800 0.037 0.000 2.492 29 G HA2 0.085 4.045 3.960 0.000 0.000 0.214 29 G HA3 0.085 4.045 3.960 0.000 0.000 0.214 29 G C 0.881 175.795 174.900 0.023 0.000 1.147 29 G CA 1.450 46.567 45.100 0.028 0.000 0.809 29 G HN 0.739 nan 8.290 nan 0.000 0.533 30 D N -1.085 119.330 120.400 0.026 0.000 2.680 30 D HA 0.069 4.710 4.640 0.000 0.000 0.295 30 D C 1.203 177.516 176.300 0.022 0.000 1.097 30 D CA 0.373 54.385 54.000 0.020 0.000 0.952 30 D CB 0.653 41.465 40.800 0.020 0.000 1.491 30 D HN 0.325 nan 8.370 nan 0.000 0.486 31 R N -0.768 119.751 120.500 0.031 0.000 3.247 31 R HA 0.045 4.385 4.340 0.000 0.000 0.272 31 R C 0.514 176.845 176.300 0.051 0.000 0.916 31 R CA -0.291 55.831 56.100 0.037 0.000 0.799 31 R CB -0.161 30.157 30.300 0.031 0.000 1.579 31 R HN 0.035 nan 8.270 nan 0.000 0.469 32 L N 0.782 122.042 121.223 0.063 0.000 1.957 32 L HA -0.073 4.267 4.340 0.000 0.000 0.228 32 L C 1.281 178.219 176.870 0.114 0.000 1.086 32 L CA 3.701 58.599 54.840 0.098 0.000 0.796 32 L CB -0.674 41.448 42.059 0.105 0.000 0.900 32 L HN 1.020 nan 8.230 nan 0.000 0.439 33 T N -2.768 111.827 114.554 0.069 0.000 4.441 33 T HA 0.175 4.525 4.350 0.000 0.000 0.323 33 T C 0.909 175.589 174.700 -0.035 0.000 0.885 33 T CA 0.231 62.331 62.100 -0.000 0.000 0.878 33 T CB -0.550 68.261 68.868 -0.095 0.000 1.042 33 T HN 0.459 nan 8.240 nan 0.000 0.485 34 R N 1.099 121.598 120.500 -0.001 0.000 2.204 34 R HA 0.069 4.409 4.340 0.000 0.000 0.253 34 R C 1.916 178.212 176.300 -0.006 0.000 1.172 34 R CA 1.974 58.076 56.100 0.003 0.000 0.994 34 R CB -1.318 28.991 30.300 0.014 0.000 0.874 34 R HN 0.358 nan 8.270 nan 0.000 0.462 35 A N 1.012 123.825 122.820 -0.011 0.000 2.235 35 A HA 0.037 4.357 4.320 0.000 0.000 0.208 35 A C 1.988 179.552 177.584 -0.033 0.000 1.172 35 A CA 0.648 52.680 52.037 -0.008 0.000 0.786 35 A CB -0.628 18.372 19.000 -0.001 0.000 0.804 35 A HN 0.524 nan 8.150 nan 0.000 0.479 36 S N 0.702 116.363 115.700 -0.066 0.000 2.402 36 S HA -0.258 4.212 4.470 0.000 0.000 0.233 36 S C 1.753 176.322 174.600 -0.052 0.000 1.030 36 S CA 1.643 59.786 58.200 -0.094 0.000 1.003 36 S CB -0.349 62.763 63.200 -0.147 0.000 0.813 36 S HN 0.649 nan 8.310 nan 0.000 0.477 37 K N 0.503 120.889 120.400 -0.023 0.000 2.057 37 K HA 0.056 4.376 4.320 0.000 0.000 0.207 37 K C 2.206 178.813 176.600 0.012 0.000 1.049 37 K CA 1.244 57.530 56.287 -0.001 0.000 0.931 37 K CB -0.557 31.950 32.500 0.012 0.000 0.714 37 K HN 0.250 nan 8.250 nan 0.000 0.440 38 V N 1.857 121.782 119.914 0.019 0.000 2.358 38 V HA -0.193 3.927 4.120 0.000 0.000 0.246 38 V C 1.989 178.106 176.094 0.038 0.000 1.047 38 V CA 1.459 63.784 62.300 0.041 0.000 1.035 38 V CB -0.224 31.632 31.823 0.055 0.000 0.658 38 V HN 0.279 nan 8.190 nan 0.000 0.452 39 L N -0.157 121.071 121.223 0.009 0.000 2.083 39 L HA -0.202 4.138 4.340 0.000 0.000 0.209 39 L C 2.527 179.403 176.870 0.010 0.000 1.083 39 L CA 2.094 56.934 54.840 0.001 0.000 0.752 39 L CB -0.754 41.278 42.059 -0.046 0.000 0.899 39 L HN 0.422 nan 8.230 nan 0.000 0.433 40 E N 0.505 120.703 120.200 -0.003 0.000 2.077 40 E HA -0.241 4.109 4.350 0.000 0.000 0.193 40 E C 2.210 178.821 176.600 0.017 0.000 0.989 40 E CA 1.464 57.862 56.400 -0.002 0.000 0.800 40 E CB 0.009 29.705 29.700 -0.007 0.000 0.746 40 E HN 0.445 nan 8.360 nan 0.000 0.452 41 Q N -0.075 119.741 119.800 0.027 0.000 2.049 41 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 41 Q C 2.433 178.461 176.000 0.047 0.000 0.971 41 Q CA 1.279 57.103 55.803 0.035 0.000 0.833 41 Q CB -0.184 28.576 28.738 0.037 0.000 0.896 41 Q HN 0.371 nan 8.270 nan 0.000 0.434 42 L N 0.746 122.010 121.223 0.069 0.000 2.017 42 L HA -0.193 4.147 4.340 0.000 0.000 0.208 42 L C 2.495 179.429 176.870 0.107 0.000 1.073 42 L CA 1.736 56.636 54.840 0.101 0.000 0.745 42 L CB -0.250 41.911 42.059 0.171 0.000 0.894 42 L HN 0.293 nan 8.230 nan 0.000 0.432 43 S N -1.491 114.270 115.700 0.101 0.000 2.377 43 S HA 0.075 4.545 4.470 0.000 0.000 0.223 43 S C 1.586 176.220 174.600 0.056 0.000 1.030 43 S CA 0.712 58.967 58.200 0.092 0.000 0.970 43 S CB 0.263 63.506 63.200 0.072 0.000 0.830 43 S HN 0.659 nan 8.310 nan 0.000 0.473 44 G N 1.090 109.912 108.800 0.037 0.000 2.213 44 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 44 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 44 G C -0.109 174.799 174.900 0.013 0.000 0.992 44 G CA 0.164 45.279 45.100 0.025 0.000 0.632 44 G HN 0.988 nan 8.290 nan 0.000 0.511 45 Q N 0.484 120.288 119.800 0.007 0.000 2.433 45 Q HA 0.755 5.095 4.340 0.000 0.000 0.279 45 Q C -0.414 175.570 176.000 -0.026 0.000 1.105 45 Q CA -0.364 55.434 55.803 -0.008 0.000 0.815 45 Q CB 1.603 30.336 28.738 -0.009 0.000 1.403 45 Q HN 0.203 nan 8.270 nan 0.000 0.435 46 S N 2.942 118.619 115.700 -0.038 0.000 2.549 46 S HA 0.281 4.751 4.470 0.000 0.000 0.283 46 S C -2.039 172.498 174.600 -0.105 0.000 1.320 46 S CA -0.615 57.549 58.200 -0.060 0.000 1.058 46 S CB 0.181 63.350 63.200 -0.052 0.000 0.882 46 S HN 0.500 nan 8.310 nan 0.000 0.498 47 P HA 0.449 nan 4.420 nan 0.000 0.281 47 P C -0.859 176.266 177.300 -0.292 0.000 1.264 47 P CA -0.646 62.325 63.100 -0.216 0.000 0.824 47 P CB 0.833 32.413 31.700 -0.200 0.000 1.092 48 V N -2.201 117.462 119.914 -0.417 0.000 2.715 48 V HA 0.527 4.647 4.120 0.000 0.000 0.310 48 V C -0.151 175.710 176.094 -0.389 0.000 1.054 48 V CA -1.097 60.970 62.300 -0.388 0.000 0.928 48 V CB 0.951 32.504 31.823 -0.450 0.000 1.007 48 V HN 0.222 nan 8.190 nan 0.000 0.437 49 F N 1.859 121.747 119.950 -0.104 0.000 2.518 49 F HA 0.465 4.992 4.527 0.000 0.000 0.359 49 F C 1.125 177.016 175.800 0.152 0.000 1.118 49 F CA 0.789 58.799 58.000 0.016 0.000 1.287 49 F CB 1.142 40.147 39.000 0.009 0.000 1.132 49 F HN 0.639 nan 8.300 nan 0.000 0.587 50 S N 3.994 119.886 115.700 0.320 0.000 2.498 50 S HA 0.408 4.878 4.470 0.000 0.000 0.317 50 S C -0.485 174.229 174.600 0.190 0.000 1.090 50 S CA -1.192 57.164 58.200 0.261 0.000 1.089 50 S CB 1.484 64.760 63.200 0.126 0.000 0.997 50 S HN 0.463 nan 8.310 nan 0.000 0.470 51 K N 1.214 121.696 120.400 0.137 0.000 2.168 51 K HA 0.868 5.188 4.320 0.000 0.000 0.239 51 K C -0.458 176.161 176.600 0.033 0.000 0.999 51 K CA -0.755 55.577 56.287 0.075 0.000 0.900 51 K CB 1.121 33.648 32.500 0.046 0.000 1.111 51 K HN 0.524 nan 8.250 nan 0.000 0.452 52 A N 0.503 123.325 122.820 0.005 0.000 2.387 52 A HA 0.727 5.048 4.320 0.000 0.000 0.303 52 A C -0.815 176.738 177.584 -0.051 0.000 1.145 52 A CA -0.917 51.116 52.037 -0.007 0.000 0.801 52 A CB 1.435 20.437 19.000 0.004 0.000 1.342 52 A HN 0.823 nan 8.150 nan 0.000 0.440 53 R N -0.670 119.787 120.500 -0.073 0.000 2.867 53 R HA 0.615 4.955 4.340 0.000 0.000 0.268 53 R C -1.262 174.929 176.300 -0.182 0.000 1.014 53 R CA -0.375 55.556 56.100 -0.282 0.000 0.946 53 R CB 0.842 30.811 30.300 -0.552 0.000 1.208 53 R HN 1.046 nan 8.270 nan 0.000 0.477 54 Y N -1.974 118.306 120.300 -0.034 0.000 2.500 54 Y HA -0.310 4.240 4.550 -0.000 0.000 0.365 54 Y C 0.021 175.897 175.900 -0.040 0.000 1.690 54 Y CA 0.660 58.739 58.100 -0.035 0.000 1.429 54 Y CB -1.462 36.978 38.460 -0.034 0.000 2.068 54 Y HN 0.599 nan 8.280 nan 0.000 0.255 55 T N 2.295 116.955 114.554 0.177 0.000 2.871 55 T HA 0.478 4.828 4.350 0.000 0.000 0.296 55 T C 0.021 174.739 174.700 0.031 0.000 0.998 55 T CA 0.141 62.280 62.100 0.065 0.000 1.162 55 T CB -0.137 68.752 68.868 0.035 0.000 0.947 55 T HN 1.127 nan 8.240 nan 0.000 0.536 56 V N 1.300 121.213 119.914 -0.003 0.000 2.962 56 V HA 0.810 4.930 4.120 0.000 0.000 0.313 56 V C -0.572 175.510 176.094 -0.019 0.000 1.099 56 V CA -1.394 60.897 62.300 -0.014 0.000 0.971 56 V CB 2.345 34.154 31.823 -0.023 0.000 1.028 56 V HN 0.848 nan 8.190 nan 0.000 0.430 57 R N 2.591 123.087 120.500 -0.006 0.000 2.467 57 R HA 0.739 5.079 4.340 0.000 0.000 0.299 57 R C -0.875 175.436 176.300 0.018 0.000 1.120 57 R CA 0.587 56.689 56.100 0.003 0.000 0.940 57 R CB 1.082 31.385 30.300 0.005 0.000 1.161 57 R HN 1.514 nan 8.270 nan 0.000 0.506 58 S N 3.610 119.331 115.700 0.035 0.000 2.799 58 S HA 0.005 4.475 4.470 0.000 0.000 0.267 58 S C -1.273 173.384 174.600 0.095 0.000 0.736 58 S CA -0.807 57.435 58.200 0.070 0.000 1.070 58 S CB -0.127 63.106 63.200 0.056 0.000 1.339 58 S HN 0.415 nan 8.310 nan 0.000 0.507 59 F N 2.918 122.871 119.950 0.005 0.000 2.595 59 F HA 0.468 4.995 4.527 -0.000 0.000 0.359 59 F C 1.574 177.378 175.800 0.007 0.000 1.147 59 F CA 1.922 59.925 58.000 0.006 0.000 1.341 59 F CB 0.783 39.786 39.000 0.005 0.000 1.104 59 F HN 1.278 nan 8.300 nan 0.000 0.603 60 G N 5.452 113.871 108.800 -0.635 0.000 2.398 60 G HA2 -0.134 3.827 3.960 0.000 0.000 0.221 60 G HA3 -0.134 3.827 3.960 0.000 0.000 0.221 60 G C 0.435 175.105 174.900 -0.384 0.000 1.112 60 G CA -0.046 44.831 45.100 -0.372 0.000 0.823 60 G HN 0.990 nan 8.290 nan 0.000 0.487 61 I N -2.405 117.776 120.570 -0.647 0.000 2.676 61 I HA 0.127 4.297 4.170 0.000 0.000 0.259 61 I C 2.201 178.170 176.117 -0.248 0.000 1.194 61 I CA 0.756 61.821 61.300 -0.392 0.000 1.473 61 I CB -0.165 37.571 38.000 -0.441 0.000 1.096 61 I HN 0.128 nan 8.210 nan 0.000 0.443 62 R N 0.678 121.040 120.500 -0.230 0.000 2.119 62 R HA 0.119 4.459 4.340 0.000 0.000 0.222 62 R C 1.114 177.363 176.300 -0.085 0.000 1.088 62 R CA 0.587 56.613 56.100 -0.122 0.000 0.984 62 R CB -0.240 30.013 30.300 -0.078 0.000 0.884 62 R HN 0.302 nan 8.270 nan 0.000 0.447 63 R N -2.204 118.250 120.500 -0.078 0.000 1.170 63 R HA -0.123 4.217 4.340 0.000 0.000 0.008 63 R C -1.091 175.178 176.300 -0.052 0.000 0.962 63 R CA 1.571 57.630 56.100 -0.068 0.000 1.989 63 R CB -1.559 28.696 30.300 -0.075 0.000 0.112 63 R HN 0.234 nan 8.270 nan 0.000 0.733 64 N N 2.735 121.404 118.700 -0.051 0.000 2.430 64 N HA 0.427 5.167 4.740 0.000 0.000 0.265 64 N C -1.029 174.459 175.510 -0.037 0.000 1.100 64 N CA 0.548 53.572 53.050 -0.042 0.000 0.961 64 N CB 1.031 39.490 38.487 -0.047 0.000 1.075 64 N HN 0.440 nan 8.380 nan 0.000 0.478 65 E N -0.833 119.354 120.200 -0.022 0.000 2.365 65 E HA 0.090 4.440 4.350 0.000 0.000 0.280 65 E C -1.720 174.900 176.600 0.034 0.000 1.188 65 E CA -1.210 55.185 56.400 -0.009 0.000 0.931 65 E CB 0.255 29.953 29.700 -0.004 0.000 1.201 65 E HN 0.213 nan 8.360 nan 0.000 0.423 66 K N 1.718 122.159 120.400 0.069 0.000 2.412 66 K HA 0.440 4.760 4.320 0.000 0.000 0.281 66 K C -0.078 176.614 176.600 0.153 0.000 1.027 66 K CA 0.212 56.623 56.287 0.206 0.000 0.989 66 K CB 0.580 33.260 32.500 0.300 0.000 0.935 66 K HN 0.631 nan 8.250 nan 0.000 0.475 67 I N -0.076 120.582 120.570 0.146 0.000 4.922 67 I HA 0.237 4.407 4.170 0.000 0.000 0.331 67 I C -0.025 176.130 176.117 0.062 0.000 1.260 67 I CA 0.049 61.400 61.300 0.085 0.000 1.366 67 I CB 1.023 39.056 38.000 0.054 0.000 1.386 67 I HN 0.807 nan 8.210 nan 0.000 0.483 68 A N -0.658 122.203 122.820 0.068 0.000 2.529 68 A HA 0.828 5.148 4.320 0.000 0.000 0.296 68 A C -1.712 175.880 177.584 0.014 0.000 1.205 68 A CA -0.458 51.594 52.037 0.025 0.000 0.671 68 A CB 1.595 20.597 19.000 0.003 0.000 1.301 68 A HN 0.061 nan 8.150 nan 0.000 0.450 69 C N -1.164 118.148 119.300 0.019 0.000 3.239 69 C HA 0.814 5.274 4.460 0.000 0.000 0.329 69 C C -1.895 173.177 174.990 0.138 0.000 1.252 69 C CA -0.630 58.385 59.018 -0.005 0.000 1.323 69 C CB 1.280 28.906 27.740 -0.191 0.000 1.663 69 C HN 1.139 nan 8.230 nan 0.000 0.487 70 Y N -0.032 120.180 120.300 -0.147 0.000 2.609 70 Y HA 0.845 5.395 4.550 0.000 0.000 0.336 70 Y C -1.355 174.481 175.900 -0.106 0.000 1.129 70 Y CA -1.172 56.850 58.100 -0.129 0.000 1.040 70 Y CB 1.042 39.438 38.460 -0.107 0.000 1.310 70 Y HN 0.302 nan 8.280 nan 0.000 0.460 71 V N 1.555 121.479 119.914 0.016 0.000 2.482 71 V HA 0.491 4.611 4.120 0.000 0.000 0.295 71 V C -0.442 175.674 176.094 0.036 0.000 1.026 71 V CA -0.492 61.783 62.300 -0.042 0.000 0.856 71 V CB 1.518 33.319 31.823 -0.037 0.000 1.001 71 V HN 0.930 nan 8.190 nan 0.000 0.424 72 T N 3.566 118.143 114.554 0.038 0.000 2.749 72 T HA 0.815 5.165 4.350 0.000 0.000 0.287 72 T C -0.475 174.249 174.700 0.040 0.000 0.970 72 T CA -0.279 61.863 62.100 0.071 0.000 0.980 72 T CB 1.507 70.440 68.868 0.109 0.000 0.924 72 T HN 0.517 nan 8.240 nan 0.000 0.456 73 I N 2.281 122.879 120.570 0.047 0.000 3.540 73 I HA 0.823 4.993 4.170 0.000 0.000 0.288 73 I C -0.024 176.122 176.117 0.048 0.000 1.169 73 I CA -1.419 59.907 61.300 0.044 0.000 1.038 73 I CB 1.979 40.011 38.000 0.053 0.000 1.338 73 I HN 0.952 nan 8.210 nan 0.000 0.507 74 R N 0.181 120.710 120.500 0.047 0.000 3.698 74 R HA 0.232 4.572 4.340 0.000 0.000 0.262 74 R C 0.159 176.484 176.300 0.043 0.000 0.894 74 R CA 0.051 56.180 56.100 0.048 0.000 0.755 74 R CB -0.561 29.766 30.300 0.045 0.000 1.752 74 R HN 0.992 nan 8.270 nan 0.000 0.437 75 G N 1.129 109.950 108.800 0.036 0.000 2.616 75 G HA2 -0.410 3.550 3.960 0.000 0.000 0.361 75 G HA3 -0.410 3.550 3.960 0.000 0.000 0.361 75 G C 0.663 175.581 174.900 0.030 0.000 1.361 75 G CA 1.133 46.250 45.100 0.029 0.000 0.969 75 G HN 0.743 nan 8.290 nan 0.000 0.528 76 E N 0.363 120.576 120.200 0.022 0.000 2.110 76 E HA -0.110 4.240 4.350 0.000 0.000 0.193 76 E C 2.636 179.253 176.600 0.028 0.000 0.988 76 E CA 1.405 57.817 56.400 0.019 0.000 0.804 76 E CB -0.141 29.566 29.700 0.011 0.000 0.745 76 E HN 0.581 nan 8.360 nan 0.000 0.458 77 K N 0.674 121.093 120.400 0.031 0.000 2.063 77 K HA -0.159 4.161 4.320 0.000 0.000 0.208 77 K C 2.260 178.894 176.600 0.057 0.000 1.048 77 K CA 1.238 57.548 56.287 0.038 0.000 0.928 77 K CB -0.207 32.313 32.500 0.033 0.000 0.713 77 K HN 0.066 nan 8.250 nan 0.000 0.442 78 A N 1.536 124.395 122.820 0.065 0.000 1.873 78 A HA -0.131 4.189 4.320 0.000 0.000 0.215 78 A C 2.196 179.842 177.584 0.104 0.000 1.186 78 A CA 1.332 53.423 52.037 0.090 0.000 0.616 78 A CB -0.318 18.734 19.000 0.087 0.000 0.823 78 A HN 0.114 nan 8.150 nan 0.000 0.442 79 M N -0.703 118.947 119.600 0.084 0.000 2.132 79 M HA -0.162 4.318 4.480 0.000 0.000 0.263 79 M C 2.329 178.665 176.300 0.059 0.000 1.065 79 M CA 1.810 57.159 55.300 0.080 0.000 1.122 79 M CB -1.297 31.328 32.600 0.042 0.000 1.365 79 M HN 0.702 nan 8.290 nan 0.000 0.411 80 Q N 0.244 120.070 119.800 0.042 0.000 2.170 80 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 80 Q C 2.041 178.063 176.000 0.038 0.000 0.976 80 Q CA 1.198 57.015 55.803 0.025 0.000 0.858 80 Q CB -0.059 28.691 28.738 0.020 0.000 0.907 80 Q HN 0.365 nan 8.270 nan 0.000 0.433 81 L N 0.284 121.550 121.223 0.071 0.000 2.027 81 L HA -0.167 4.173 4.340 0.000 0.000 0.206 81 L C 2.003 178.926 176.870 0.089 0.000 1.074 81 L CA 1.475 56.372 54.840 0.094 0.000 0.745 81 L CB -0.729 41.420 42.059 0.150 0.000 0.898 81 L HN 0.293 nan 8.230 nan 0.000 0.433 82 L N -0.145 121.154 121.223 0.128 0.000 2.043 82 L HA -0.243 4.097 4.340 0.000 0.000 0.212 82 L C 2.574 179.489 176.870 0.075 0.000 1.075 82 L CA 1.873 56.809 54.840 0.160 0.000 0.752 82 L CB -1.280 40.926 42.059 0.245 0.000 0.891 82 L HN 0.468 nan 8.230 nan 0.000 0.432 83 E N -0.787 119.433 120.200 0.034 0.000 2.051 83 E HA -0.171 4.179 4.350 0.000 0.000 0.192 83 E C 2.245 178.823 176.600 -0.037 0.000 0.991 83 E CA 1.637 58.025 56.400 -0.021 0.000 0.799 83 E CB -0.021 29.643 29.700 -0.059 0.000 0.748 83 E HN 0.383 nan 8.360 nan 0.000 0.449 84 S N 0.110 115.792 115.700 -0.030 0.000 2.371 84 S HA -0.068 4.402 4.470 0.000 0.000 0.224 84 S C 2.032 176.589 174.600 -0.073 0.000 1.029 84 S CA 0.919 59.093 58.200 -0.043 0.000 0.978 84 S CB -0.361 62.823 63.200 -0.026 0.000 0.833 84 S HN 0.455 nan 8.310 nan 0.000 0.466 85 G N 1.984 110.731 108.800 -0.088 0.000 2.404 85 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 85 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 85 G C 1.340 176.089 174.900 -0.252 0.000 1.174 85 G CA 0.475 45.467 45.100 -0.179 0.000 0.780 85 G HN 0.406 nan 8.290 nan 0.000 0.537 86 L N 0.025 121.148 121.223 -0.168 0.000 2.043 86 L HA -0.135 4.205 4.340 0.000 0.000 0.212 86 L C 2.840 179.620 176.870 -0.150 0.000 1.075 86 L CA 1.739 56.481 54.840 -0.163 0.000 0.752 86 L CB -0.343 41.716 42.059 0.000 0.000 0.891 86 L HN 0.217 nan 8.230 nan 0.000 0.432 87 K N -0.326 120.017 120.400 -0.096 0.000 2.062 87 K HA -0.080 4.240 4.320 0.000 0.000 0.205 87 K C 1.652 178.220 176.600 -0.053 0.000 1.051 87 K CA 0.675 56.928 56.287 -0.056 0.000 0.941 87 K CB 0.143 32.623 32.500 -0.033 0.000 0.719 87 K HN 0.044 nan 8.250 nan 0.000 0.440 88 V N 2.088 121.958 119.914 -0.073 0.000 2.205 88 V HA -0.231 3.889 4.120 0.000 0.000 0.160 88 V C 0.220 176.276 176.094 -0.062 0.000 0.831 88 V CA 0.910 63.181 62.300 -0.047 0.000 1.186 88 V CB -0.742 31.072 31.823 -0.015 0.000 0.727 88 V HN 0.480 nan 8.190 nan 0.000 0.457 89 K N 1.046 121.408 120.400 -0.063 0.000 2.513 89 K HA -0.227 4.093 4.320 0.000 0.000 0.259 89 K C 0.684 177.272 176.600 -0.021 0.000 1.023 89 K CA 1.184 57.444 56.287 -0.046 0.000 1.111 89 K CB -0.105 32.307 32.500 -0.147 0.000 0.759 89 K HN 0.539 nan 8.250 nan 0.000 0.456 90 E N 1.393 121.613 120.200 0.033 0.000 2.072 90 E HA -0.158 4.192 4.350 0.000 0.000 0.190 90 E C -0.392 176.314 176.600 0.176 0.000 0.982 90 E CA 0.980 57.423 56.400 0.071 0.000 0.803 90 E CB -0.183 29.545 29.700 0.047 0.000 0.755 90 E HN 0.554 nan 8.360 nan 0.000 0.453 91 Y N -0.712 119.561 120.300 -0.046 0.000 2.517 91 Y HA -0.286 4.264 4.550 0.000 0.000 0.021 91 Y C -0.882 175.006 175.900 -0.020 0.000 1.713 91 Y CA 0.399 58.477 58.100 -0.036 0.000 1.412 91 Y CB -0.355 38.082 38.460 -0.038 0.000 2.058 91 Y HN 0.065 nan 8.280 nan 0.000 0.255 92 E N 5.762 125.255 120.200 -1.178 0.000 2.281 92 E HA 0.687 5.037 4.350 0.000 0.000 0.266 92 E C -0.712 175.134 176.600 -1.256 0.000 0.893 92 E CA -0.299 54.515 56.400 -2.644 0.000 0.798 92 E CB 1.387 26.269 29.700 -8.029 0.000 1.245 92 E HN 1.427 nan 8.360 nan 0.000 0.410 93 L N 1.259 122.108 121.223 -0.623 0.000 2.239 93 L HA -0.097 4.243 4.340 0.000 0.000 0.598 93 L C -0.200 176.603 176.870 -0.112 0.000 1.000 93 L CA 0.193 54.850 54.840 -0.305 0.000 1.288 93 L CB -1.363 40.585 42.059 -0.185 0.000 1.989 93 L HN 1.088 nan 8.230 nan 0.000 0.990 94 L N 0.624 121.890 121.223 0.071 0.000 2.710 94 L HA 0.607 4.947 4.340 0.000 0.000 0.260 94 L C 0.768 177.748 176.870 0.184 0.000 0.993 94 L CA -1.297 53.568 54.840 0.040 0.000 0.877 94 L CB 1.745 43.817 42.059 0.021 0.000 1.461 94 L HN 0.606 nan 8.230 nan 0.000 0.413 95 R N -0.055 120.508 120.500 0.105 0.000 2.161 95 R HA 0.154 4.494 4.340 0.000 0.000 0.213 95 R C 1.683 178.120 176.300 0.228 0.000 1.055 95 R CA 0.091 56.262 56.100 0.118 0.000 0.996 95 R CB -0.169 30.133 30.300 0.003 0.000 0.901 95 R HN 0.722 nan 8.270 nan 0.000 0.456 96 R N 1.736 122.335 120.500 0.166 0.000 2.073 96 R HA -0.078 4.262 4.340 0.000 0.000 0.234 96 R C 1.008 177.407 176.300 0.167 0.000 1.134 96 R CA 1.975 58.157 56.100 0.138 0.000 0.952 96 R CB -0.430 29.921 30.300 0.086 0.000 0.850 96 R HN 0.344 nan 8.270 nan 0.000 0.433 97 N N -0.586 118.220 118.700 0.176 0.000 2.364 97 N HA -0.106 4.634 4.740 0.000 0.000 0.183 97 N C -0.091 175.485 175.510 0.110 0.000 1.022 97 N CA 0.624 53.752 53.050 0.130 0.000 0.883 97 N CB -0.138 38.405 38.487 0.094 0.000 0.965 97 N HN 0.022 nan 8.380 nan 0.000 0.438 98 F N 0.382 120.401 119.950 0.116 0.000 2.429 98 F HA 0.179 4.706 4.527 0.000 0.000 0.348 98 F C 1.327 177.186 175.800 0.099 0.000 1.109 98 F CA -0.630 57.442 58.000 0.119 0.000 1.232 98 F CB 0.676 39.726 39.000 0.083 0.000 1.157 98 F HN -0.191 nan 8.300 nan 0.000 0.564 99 S N 1.052 116.891 115.700 0.232 0.000 2.655 99 S HA 0.087 4.557 4.470 0.000 0.000 0.265 99 S C 1.101 175.811 174.600 0.182 0.000 1.240 99 S CA -0.644 57.664 58.200 0.179 0.000 0.986 99 S CB 0.604 63.894 63.200 0.150 0.000 0.985 99 S HN 0.693 nan 8.310 nan 0.000 0.562 100 D N 0.630 121.105 120.400 0.124 0.000 2.224 100 D HA -0.046 4.594 4.640 0.000 0.000 0.205 100 D C 1.434 177.792 176.300 0.097 0.000 0.965 100 D CA 1.181 55.238 54.000 0.096 0.000 0.852 100 D CB -0.181 40.659 40.800 0.066 0.000 0.947 100 D HN 0.608 nan 8.370 nan 0.000 0.494 101 T N -0.589 114.025 114.554 0.099 0.000 2.995 101 T HA 0.096 4.446 4.350 0.000 0.000 0.269 101 T C 1.496 176.254 174.700 0.097 0.000 1.091 101 T CA 1.047 63.200 62.100 0.088 0.000 1.128 101 T CB 0.282 69.198 68.868 0.080 0.000 0.891 101 T HN 0.328 nan 8.240 nan 0.000 0.492 102 G N 0.188 109.070 108.800 0.136 0.000 2.135 102 G HA2 -0.186 3.774 3.960 0.000 0.000 0.183 102 G HA3 -0.186 3.774 3.960 0.000 0.000 0.183 102 G C 0.101 175.095 174.900 0.156 0.000 1.004 102 G CA -0.391 44.823 45.100 0.189 0.000 0.677 102 G HN 0.575 nan 8.290 nan 0.000 0.512 103 C N 0.146 119.475 119.300 0.048 0.000 2.399 103 C HA 0.977 5.437 4.460 0.000 0.000 0.348 103 C C 0.060 174.864 174.990 -0.310 0.000 1.183 103 C CA -0.516 58.364 59.018 -0.230 0.000 2.023 103 C CB 0.491 28.033 27.740 -0.331 0.000 2.361 103 C HN 0.875 nan 8.230 nan 0.000 0.521 104 F N -0.329 119.165 119.950 -0.759 0.000 2.613 104 F HA 0.871 5.398 4.527 0.000 0.000 0.310 104 F C -0.237 175.093 175.800 -0.784 0.000 1.085 104 F CA -0.684 56.830 58.000 -0.809 0.000 0.945 104 F CB 1.259 39.472 39.000 -1.311 0.000 1.298 104 F HN 0.784 nan 8.300 nan 0.000 0.455 105 G N 1.338 110.009 108.800 -0.214 0.000 2.696 105 G HA2 0.719 4.679 3.960 0.000 0.000 0.295 105 G HA3 0.719 4.679 3.960 0.000 0.000 0.295 105 G C -2.199 172.873 174.900 0.286 0.000 1.398 105 G CA -0.904 44.189 45.100 -0.012 0.000 0.920 105 G HN 1.001 nan 8.290 nan 0.000 0.492 106 F N -0.698 119.370 119.950 0.197 0.000 2.643 106 F HA 0.917 5.444 4.527 0.000 0.000 0.314 106 F C 0.125 176.052 175.800 0.211 0.000 1.096 106 F CA -1.791 56.316 58.000 0.178 0.000 0.953 106 F CB 1.338 40.437 39.000 0.165 0.000 1.345 106 F HN 0.779 nan 8.300 nan 0.000 0.468 107 G N 0.582 109.496 108.800 0.189 0.000 2.511 107 G HA2 0.837 4.797 3.960 0.000 0.000 0.318 107 G HA3 0.837 4.797 3.960 0.000 0.000 0.318 107 G C -1.966 173.055 174.900 0.201 0.000 1.210 107 G CA -1.275 43.892 45.100 0.112 0.000 0.969 107 G HN 0.893 nan 8.290 nan 0.000 0.484 108 I N -1.732 118.923 120.570 0.140 0.000 2.243 108 I HA 0.138 4.308 4.170 0.000 0.000 0.316 108 I C -0.561 175.702 176.117 0.243 0.000 2.421 108 I CA -0.632 60.765 61.300 0.161 0.000 0.924 108 I CB 1.886 40.077 38.000 0.319 0.000 1.786 108 I HN 0.678 nan 8.210 nan 0.000 0.677 109 Q N 3.626 123.638 119.800 0.352 0.000 2.373 109 Q HA 0.117 4.457 4.340 0.000 0.000 0.255 109 Q C 0.801 176.986 176.000 0.308 0.000 0.980 109 Q CA 0.092 56.105 55.803 0.351 0.000 0.882 109 Q CB 0.878 29.837 28.738 0.367 0.000 1.249 109 Q HN 0.635 nan 8.270 nan 0.000 0.438 110 E N 3.067 123.422 120.200 0.257 0.000 2.219 110 E HA -0.324 4.026 4.350 0.000 0.000 0.198 110 E C 1.300 178.024 176.600 0.206 0.000 0.998 110 E CA 1.275 57.818 56.400 0.239 0.000 0.818 110 E CB -0.084 29.717 29.700 0.168 0.000 0.741 110 E HN 0.804 nan 8.360 nan 0.000 0.477 111 H N 0.959 120.103 119.070 0.123 0.000 2.460 111 H HA -0.155 4.401 4.556 0.000 0.000 0.297 111 H C 0.797 176.187 175.328 0.103 0.000 1.103 111 H CA 1.197 57.302 56.048 0.095 0.000 1.292 111 H CB -0.179 29.631 29.762 0.080 0.000 1.376 111 H HN 0.174 nan 8.280 nan 0.000 0.531 112 I N 0.496 121.167 120.570 0.168 0.000 2.496 112 I HA 0.240 4.411 4.170 0.000 0.000 0.285 112 I C -0.760 175.389 176.117 0.053 0.000 1.080 112 I CA -0.239 61.117 61.300 0.093 0.000 1.404 112 I CB 0.803 38.879 38.000 0.127 0.000 1.403 112 I HN 0.069 nan 8.210 nan 0.000 0.539 113 D N 3.592 123.991 120.400 -0.002 0.000 5.819 113 D HA -0.030 4.610 4.640 0.000 0.000 0.330 113 D C -1.463 174.813 176.300 -0.040 0.000 1.568 113 D CA -0.710 53.281 54.000 -0.014 0.000 1.430 113 D CB 0.121 40.927 40.800 0.010 0.000 1.812 113 D HN 0.733 nan 8.370 nan 0.000 0.657 114 L N 1.532 122.740 121.223 -0.026 0.000 2.433 114 L HA 0.538 4.878 4.340 0.000 0.000 0.275 114 L C 0.450 177.300 176.870 -0.033 0.000 1.128 114 L CA 1.238 56.060 54.840 -0.030 0.000 0.875 114 L CB -0.529 41.520 42.059 -0.016 0.000 1.171 114 L HN 0.649 nan 8.230 nan 0.000 0.463 115 G N 4.740 113.504 108.800 -0.059 0.000 2.519 115 G HA2 0.369 4.329 3.960 0.000 0.000 0.292 115 G HA3 0.369 4.329 3.960 0.000 0.000 0.292 115 G C -1.520 173.345 174.900 -0.057 0.000 1.507 115 G CA -0.952 44.120 45.100 -0.046 0.000 0.806 115 G HN 0.449 nan 8.290 nan 0.000 0.523 116 M N 1.770 121.372 119.600 0.004 0.000 2.217 116 M HA 0.351 4.831 4.480 0.000 0.000 0.354 116 M C 1.744 178.070 176.300 0.043 0.000 1.225 116 M CA -0.355 54.977 55.300 0.052 0.000 1.137 116 M CB 1.502 34.155 32.600 0.088 0.000 1.576 116 M HN 0.616 nan 8.290 nan 0.000 0.461 117 K N 2.019 122.474 120.400 0.093 0.000 2.103 117 K HA -0.138 4.182 4.320 0.000 0.000 0.204 117 K C 1.363 177.999 176.600 0.059 0.000 1.052 117 K CA 1.756 58.138 56.287 0.158 0.000 0.945 117 K CB -0.012 32.625 32.500 0.228 0.000 0.722 117 K HN 0.692 nan 8.250 nan 0.000 0.443 118 Y N 1.394 121.737 120.300 0.071 0.000 2.181 118 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 118 Y C 2.288 178.214 175.900 0.044 0.000 1.146 118 Y CA 1.861 59.992 58.100 0.052 0.000 1.164 118 Y CB -0.228 38.255 38.460 0.039 0.000 0.982 118 Y HN 0.248 nan 8.280 nan 0.000 0.515 119 D N -0.328 120.174 120.400 0.171 0.000 2.117 119 D HA -0.081 4.559 4.640 0.000 0.000 0.197 119 D C -1.850 174.490 176.300 0.067 0.000 0.987 119 D CA 0.398 54.460 54.000 0.103 0.000 0.829 119 D CB -1.243 39.602 40.800 0.076 0.000 0.961 119 D HN 0.099 nan 8.370 nan 0.000 0.460 120 P HA 0.029 nan 4.420 nan 0.000 0.271 120 P C 0.178 177.491 177.300 0.021 0.000 1.233 120 P CA 0.224 63.351 63.100 0.045 0.000 0.764 120 P CB 1.633 33.373 31.700 0.065 0.000 0.825 121 S N 1.959 117.668 115.700 0.016 0.000 2.436 121 S HA -0.000 4.470 4.470 0.000 0.000 0.228 121 S C 0.882 175.477 174.600 -0.008 0.000 1.014 121 S CA 1.044 59.244 58.200 0.000 0.000 0.950 121 S CB -0.016 63.191 63.200 0.010 0.000 0.784 121 S HN 0.640 nan 8.310 nan 0.000 0.504 122 T N -1.761 112.797 114.554 0.006 0.000 2.883 122 T HA 0.626 4.976 4.350 0.000 0.000 0.296 122 T C 0.606 175.324 174.700 0.031 0.000 1.117 122 T CA -0.109 61.994 62.100 0.005 0.000 1.006 122 T CB 1.444 70.315 68.868 0.005 0.000 1.191 122 T HN 0.169 nan 8.240 nan 0.000 0.508 123 G N 1.198 110.018 108.800 0.033 0.000 2.789 123 G HA2 0.459 4.419 3.960 0.000 0.000 0.207 123 G HA3 0.459 4.419 3.960 0.000 0.000 0.207 123 G C 0.376 175.332 174.900 0.094 0.000 1.153 123 G CA 0.234 45.380 45.100 0.078 0.000 0.847 123 G HN 0.956 nan 8.290 nan 0.000 0.615 124 I N -0.893 119.724 120.570 0.077 0.000 8.816 124 I HA -0.274 3.896 4.170 0.000 0.000 0.126 124 I C 0.697 176.921 176.117 0.178 0.000 1.837 124 I CA -0.247 61.114 61.300 0.101 0.000 2.079 124 I CB -0.414 37.624 38.000 0.062 0.000 3.855 124 I HN 0.473 nan 8.210 nan 0.000 0.182 125 Y N 6.088 126.404 120.300 0.027 0.000 2.176 125 Y HA 0.337 4.887 4.550 0.000 0.000 0.291 125 Y C 1.446 177.377 175.900 0.053 0.000 1.122 125 Y CA 0.842 58.968 58.100 0.044 0.000 1.128 125 Y CB 0.314 38.793 38.460 0.031 0.000 1.005 125 Y HN 0.831 nan 8.280 nan 0.000 0.509 126 G N 0.549 109.325 108.800 -0.040 0.000 2.556 126 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 126 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 126 G C -1.739 173.087 174.900 -0.123 0.000 1.516 126 G CA -0.525 44.489 45.100 -0.143 0.000 0.824 126 G HN 0.099 nan 8.290 nan 0.000 0.535 127 M N 1.174 120.693 119.600 -0.135 0.000 2.342 127 M HA 0.281 4.761 4.480 0.000 0.000 0.276 127 M C -1.127 175.034 176.300 -0.231 0.000 1.054 127 M CA -0.846 54.354 55.300 -0.167 0.000 0.930 127 M CB 1.637 34.142 32.600 -0.158 0.000 1.929 127 M HN 0.716 nan 8.290 nan 0.000 0.492 128 D N 2.729 122.994 120.400 -0.224 0.000 2.982 128 D HA -0.079 4.561 4.640 0.000 0.000 0.222 128 D C -1.306 174.737 176.300 -0.429 0.000 1.124 128 D CA 0.888 54.746 54.000 -0.238 0.000 0.810 128 D CB -0.022 40.661 40.800 -0.195 0.000 1.152 128 D HN 0.437 nan 8.370 nan 0.000 0.538 129 F N 2.134 121.781 119.950 -0.504 0.000 2.411 129 F HA 0.360 4.887 4.527 0.000 0.000 0.350 129 F C 0.169 175.722 175.800 -0.412 0.000 1.114 129 F CA -0.819 56.848 58.000 -0.556 0.000 1.135 129 F CB 0.920 39.221 39.000 -1.164 0.000 1.120 129 F HN 0.231 nan 8.300 nan 0.000 0.495 130 F N 3.327 123.098 119.950 -0.299 0.000 2.495 130 F HA 0.669 5.196 4.527 0.000 0.000 0.327 130 F C -0.843 174.762 175.800 -0.326 0.000 1.103 130 F CA -1.218 56.594 58.000 -0.315 0.000 0.949 130 F CB 1.472 40.319 39.000 -0.255 0.000 1.142 130 F HN 0.016 nan 8.300 nan 0.000 0.457 131 V N 5.994 125.288 119.914 -1.034 0.000 2.378 131 V HA 0.400 4.520 4.120 0.000 0.000 0.288 131 V C -0.751 174.862 176.094 -0.802 0.000 1.016 131 V CA -0.874 60.908 62.300 -0.865 0.000 0.840 131 V CB 1.500 32.516 31.823 -1.346 0.000 0.994 131 V HN 0.477 nan 8.190 nan 0.000 0.431 132 V N 6.975 126.656 119.914 -0.389 0.000 2.350 132 V HA 0.468 4.588 4.120 0.000 0.000 0.276 132 V C -0.059 175.922 176.094 -0.188 0.000 1.028 132 V CA -0.323 61.819 62.300 -0.263 0.000 0.860 132 V CB 1.270 33.013 31.823 -0.134 0.000 0.990 132 V HN 0.614 nan 8.190 nan 0.000 0.453 133 L N 4.283 125.413 121.223 -0.155 0.000 2.334 133 L HA 0.865 5.205 4.340 0.000 0.000 0.276 133 L C -0.303 176.548 176.870 -0.032 0.000 1.014 133 L CA -0.402 54.418 54.840 -0.034 0.000 0.815 133 L CB 2.067 44.160 42.059 0.057 0.000 1.268 133 L HN 0.612 nan 8.230 nan 0.000 0.428 134 E N 1.394 121.592 120.200 -0.005 0.000 2.429 134 E HA 0.436 4.786 4.350 0.000 0.000 0.280 134 E C -1.370 175.249 176.600 0.033 0.000 1.068 134 E CA -0.719 55.676 56.400 -0.007 0.000 0.837 134 E CB 1.662 31.290 29.700 -0.121 0.000 1.357 134 E HN 0.375 nan 8.360 nan 0.000 0.455 135 R N 0.388 120.927 120.500 0.066 0.000 2.546 135 R HA 0.648 4.988 4.340 0.000 0.000 0.266 135 R C 0.928 177.275 176.300 0.078 0.000 1.086 135 R CA 0.192 56.329 56.100 0.062 0.000 1.160 135 R CB 0.587 30.941 30.300 0.090 0.000 1.138 135 R HN 0.632 nan 8.270 nan 0.000 0.567 136 A N 1.025 123.877 122.820 0.052 0.000 1.883 136 A HA -0.138 4.182 4.320 0.000 0.000 0.217 136 A C 2.065 179.698 177.584 0.082 0.000 1.186 136 A CA 1.987 54.057 52.037 0.055 0.000 0.624 136 A CB -1.274 17.741 19.000 0.026 0.000 0.822 136 A HN 0.902 nan 8.150 nan 0.000 0.444 137 G N -2.246 106.602 108.800 0.080 0.000 2.564 137 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 137 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 137 G C 1.224 176.173 174.900 0.081 0.000 1.124 137 G CA 0.970 46.111 45.100 0.068 0.000 0.764 137 G HN 0.576 nan 8.290 nan 0.000 0.550 138 Y N 1.348 121.664 120.300 0.026 0.000 2.173 138 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 138 Y C 2.659 178.573 175.900 0.024 0.000 1.192 138 Y CA 1.877 59.994 58.100 0.029 0.000 1.176 138 Y CB -0.262 38.216 38.460 0.030 0.000 0.969 138 Y HN 0.241 nan 8.280 nan 0.000 0.519 139 R N -0.357 120.050 120.500 -0.155 0.000 2.170 139 R HA -0.167 4.173 4.340 0.000 0.000 0.242 139 R C 1.947 178.107 176.300 -0.234 0.000 1.145 139 R CA 1.624 57.610 56.100 -0.190 0.000 0.984 139 R CB -0.385 29.887 30.300 -0.047 0.000 0.869 139 R HN 0.374 nan 8.270 nan 0.000 0.455 140 V N -0.466 119.338 119.914 -0.183 0.000 2.343 140 V HA -0.202 3.918 4.120 0.000 0.000 0.247 140 V C 2.254 178.230 176.094 -0.198 0.000 1.051 140 V CA 2.100 64.312 62.300 -0.146 0.000 1.036 140 V CB -0.462 31.315 31.823 -0.076 0.000 0.654 140 V HN 0.351 nan 8.190 nan 0.000 0.451 141 S N -0.610 114.901 115.700 -0.315 0.000 2.436 141 S HA -0.136 4.334 4.470 0.000 0.000 0.228 141 S C 2.098 176.489 174.600 -0.348 0.000 1.014 141 S CA 1.248 59.289 58.200 -0.264 0.000 0.950 141 S CB -0.144 62.993 63.200 -0.105 0.000 0.784 141 S HN 0.543 nan 8.310 nan 0.000 0.504 142 R N 2.359 122.471 120.500 -0.648 0.000 2.057 142 R HA 0.085 4.425 4.340 0.000 0.000 0.229 142 R C 0.986 177.177 176.300 -0.182 0.000 1.136 142 R CA 0.908 56.767 56.100 -0.402 0.000 0.952 142 R CB -0.547 29.516 30.300 -0.395 0.000 0.848 142 R HN 0.501 nan 8.270 nan 0.000 0.430 143 R N 1.345 121.746 120.500 -0.165 0.000 2.694 143 R HA 0.178 4.518 4.340 0.000 0.000 0.268 143 R C -0.733 175.529 176.300 -0.063 0.000 1.061 143 R CA -0.383 55.665 56.100 -0.088 0.000 1.133 143 R CB 0.414 30.668 30.300 -0.078 0.000 1.020 143 R HN -0.030 nan 8.270 nan 0.000 0.475 144 R N 2.361 122.837 120.500 -0.039 0.000 2.265 144 R HA 0.251 4.591 4.340 0.000 0.000 0.319 144 R C -0.422 175.864 176.300 -0.024 0.000 1.006 144 R CA -0.891 55.193 56.100 -0.027 0.000 0.880 144 R CB 0.714 31.004 30.300 -0.016 0.000 1.077 144 R HN 0.915 nan 8.270 nan 0.000 0.454 145 R N 1.514 122.001 120.500 -0.023 0.000 0.929 145 R HA -0.183 4.157 4.340 0.000 0.000 0.433 145 R C -0.605 175.679 176.300 -0.027 0.000 1.355 145 R CA 0.509 56.596 56.100 -0.021 0.000 0.914 145 R CB -1.823 28.466 30.300 -0.017 0.000 2.957 145 R HN 0.899 nan 8.270 nan 0.000 0.521 146 C N 3.040 122.326 119.300 -0.024 0.000 4.350 146 C HA -0.168 4.292 4.460 0.000 0.000 0.302 146 C C 0.816 175.783 174.990 -0.037 0.000 1.390 146 C CA 1.547 60.548 59.018 -0.027 0.000 2.016 146 C CB -1.628 26.096 27.740 -0.027 0.000 1.271 146 C HN 0.848 nan 8.230 nan 0.000 0.760 147 K N 0.923 121.301 120.400 -0.036 0.000 2.326 147 K HA 0.558 4.878 4.320 0.000 0.000 0.275 147 K C 0.071 176.652 176.600 -0.033 0.000 1.018 147 K CA 0.572 56.832 56.287 -0.045 0.000 0.962 147 K CB 0.667 33.145 32.500 -0.037 0.000 0.953 147 K HN 0.761 nan 8.250 nan 0.000 0.475 148 A N 3.953 126.752 122.820 -0.035 0.000 2.486 148 A HA 0.389 4.709 4.320 0.000 0.000 0.300 148 A C -1.021 176.558 177.584 -0.008 0.000 1.048 148 A CA -1.137 50.889 52.037 -0.018 0.000 0.696 148 A CB 0.857 19.845 19.000 -0.020 0.000 1.278 148 A HN 1.008 nan 8.150 nan 0.000 0.405 149 R N 0.469 120.977 120.500 0.013 0.000 2.802 149 R HA 0.275 4.615 4.340 0.000 0.000 0.264 149 R C -0.085 176.248 176.300 0.056 0.000 0.996 149 R CA 0.065 56.189 56.100 0.039 0.000 1.123 149 R CB -0.350 29.976 30.300 0.043 0.000 0.996 149 R HN 0.732 nan 8.270 nan 0.000 0.444 150 V N 0.080 120.054 119.914 0.099 0.000 2.465 150 V HA 0.518 4.638 4.120 0.000 0.000 0.279 150 V C 0.953 177.120 176.094 0.121 0.000 1.045 150 V CA -0.356 62.016 62.300 0.120 0.000 0.938 150 V CB 0.860 32.792 31.823 0.182 0.000 0.986 150 V HN 0.885 nan 8.190 nan 0.000 0.467 151 G N 2.419 111.295 108.800 0.126 0.000 2.599 151 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 151 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 151 G C 0.554 175.585 174.900 0.218 0.000 1.200 151 G CA -0.665 44.541 45.100 0.177 0.000 0.896 151 G HN 0.713 nan 8.290 nan 0.000 0.536 152 I N -0.055 120.672 120.570 0.262 0.000 2.335 152 I HA -0.148 4.022 4.170 0.000 0.000 0.251 152 I C 2.413 178.589 176.117 0.099 0.000 1.129 152 I CA 1.236 62.617 61.300 0.136 0.000 1.402 152 I CB -0.634 37.396 38.000 0.049 0.000 1.069 152 I HN 0.558 nan 8.210 nan 0.000 0.424 153 H N -0.086 119.012 119.070 0.047 0.000 2.289 153 H HA -0.256 4.300 4.556 0.000 0.000 0.296 153 H C 2.084 177.448 175.328 0.059 0.000 1.091 153 H CA 1.929 58.005 56.048 0.048 0.000 1.274 153 H CB -0.207 29.580 29.762 0.041 0.000 1.364 153 H HN 0.461 nan 8.280 nan 0.000 0.490 154 Q N 0.584 120.524 119.800 0.234 0.000 2.311 154 Q HA -0.025 4.316 4.340 0.000 0.000 0.203 154 Q C 0.817 176.902 176.000 0.142 0.000 0.954 154 Q CA 0.103 56.006 55.803 0.167 0.000 0.885 154 Q CB 0.485 29.316 28.738 0.154 0.000 0.963 154 Q HN 0.092 nan 8.270 nan 0.000 0.471 155 R N 0.851 121.429 120.500 0.131 0.000 2.390 155 R HA 0.188 4.528 4.340 0.000 0.000 0.291 155 R C -0.721 175.642 176.300 0.104 0.000 1.070 155 R CA -0.163 56.004 56.100 0.113 0.000 1.014 155 R CB 1.010 31.371 30.300 0.102 0.000 1.007 155 R HN 0.027 nan 8.270 nan 0.000 0.466 156 V N 2.995 122.972 119.914 0.106 0.000 2.963 156 V HA 0.053 4.173 4.120 0.000 0.000 0.306 156 V C 1.001 177.162 176.094 0.111 0.000 1.077 156 V CA 0.138 62.513 62.300 0.125 0.000 1.124 156 V CB 1.255 33.159 31.823 0.135 0.000 0.987 156 V HN 0.939 nan 8.190 nan 0.000 0.487 157 T N 0.650 115.273 114.554 0.114 0.000 2.950 157 T HA 0.480 4.830 4.350 0.000 0.000 0.288 157 T C 0.686 175.440 174.700 0.091 0.000 1.035 157 T CA -0.524 61.626 62.100 0.083 0.000 1.028 157 T CB 1.820 70.716 68.868 0.048 0.000 1.109 157 T HN 0.631 nan 8.240 nan 0.000 0.514 158 K N 0.656 121.098 120.400 0.069 0.000 2.097 158 K HA -0.055 4.265 4.320 0.000 0.000 0.206 158 K C 1.678 178.233 176.600 -0.075 0.000 1.049 158 K CA 1.419 57.736 56.287 0.049 0.000 0.933 158 K CB -0.379 32.152 32.500 0.051 0.000 0.717 158 K HN 0.555 nan 8.250 nan 0.000 0.442 159 E N 1.421 121.583 120.200 -0.062 0.000 2.051 159 E HA -0.174 4.176 4.350 0.000 0.000 0.192 159 E C 1.694 178.236 176.600 -0.097 0.000 0.991 159 E CA 1.386 57.724 56.400 -0.103 0.000 0.799 159 E CB -0.427 29.228 29.700 -0.075 0.000 0.748 159 E HN 0.479 nan 8.360 nan 0.000 0.449 160 D N 0.671 121.058 120.400 -0.022 0.000 2.144 160 D HA -0.093 4.547 4.640 0.000 0.000 0.199 160 D C 1.853 178.223 176.300 0.118 0.000 0.984 160 D CA 1.308 55.316 54.000 0.012 0.000 0.834 160 D CB -0.120 40.770 40.800 0.150 0.000 0.955 160 D HN 0.135 nan 8.370 nan 0.000 0.465 161 A N 1.149 124.071 122.820 0.170 0.000 1.873 161 A HA -0.136 4.184 4.320 0.000 0.000 0.215 161 A C 2.205 179.925 177.584 0.227 0.000 1.186 161 A CA 1.391 53.614 52.037 0.310 0.000 0.616 161 A CB -0.611 18.618 19.000 0.381 0.000 0.823 161 A HN 0.193 nan 8.150 nan 0.000 0.442 162 M N -0.550 118.953 119.600 -0.163 0.000 2.117 162 M HA -0.195 4.285 4.480 0.000 0.000 0.262 162 M C 2.179 178.432 176.300 -0.079 0.000 1.065 162 M CA 2.409 57.494 55.300 -0.359 0.000 1.114 162 M CB -0.213 32.077 32.600 -0.517 0.000 1.361 162 M HN 0.466 nan 8.290 nan 0.000 0.408 163 K N -0.381 119.952 120.400 -0.112 0.000 2.002 163 K HA -0.206 4.114 4.320 0.000 0.000 0.209 163 K C 1.642 178.188 176.600 -0.090 0.000 1.048 163 K CA 2.252 58.428 56.287 -0.185 0.000 0.930 163 K CB -0.439 31.826 32.500 -0.391 0.000 0.714 163 K HN 0.516 nan 8.250 nan 0.000 0.438 164 W N -0.068 121.287 121.300 0.092 0.000 2.355 164 W HA -0.130 4.530 4.660 0.000 0.000 0.309 164 W C 1.987 178.507 176.519 0.002 0.000 1.206 164 W CA 0.427 57.816 57.345 0.072 0.000 1.284 164 W CB -0.401 29.145 29.460 0.144 0.000 1.145 164 W HN 0.048 nan 8.180 nan 0.000 0.502 165 F N 0.240 120.345 119.950 0.258 0.000 2.134 165 F HA -0.248 4.279 4.527 0.000 0.000 0.299 165 F C 2.631 178.435 175.800 0.006 0.000 1.097 165 F CA 2.049 60.131 58.000 0.137 0.000 1.264 165 F CB -1.200 37.885 39.000 0.143 0.000 1.001 165 F HN -0.067 nan 8.300 nan 0.000 0.479 166 Q N 0.220 120.074 119.800 0.091 0.000 2.291 166 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 166 Q C 1.999 177.913 176.000 -0.145 0.000 0.976 166 Q CA 1.136 56.882 55.803 -0.095 0.000 0.875 166 Q CB -0.042 28.651 28.738 -0.075 0.000 0.927 166 Q HN 0.303 nan 8.270 nan 0.000 0.450 167 V N 1.376 121.243 119.914 -0.078 0.000 2.515 167 V HA -0.193 3.927 4.120 0.000 0.000 0.250 167 V C 0.811 176.829 176.094 -0.126 0.000 1.058 167 V CA 1.898 64.147 62.300 -0.085 0.000 1.064 167 V CB -0.476 31.360 31.823 0.020 0.000 0.675 167 V HN 0.369 nan 8.190 nan 0.000 0.461 168 K N -1.079 119.238 120.400 -0.138 0.000 2.367 168 K HA 0.368 4.688 4.320 0.000 0.000 0.263 168 K C -0.891 175.658 176.600 -0.086 0.000 1.000 168 K CA -1.009 55.214 56.287 -0.107 0.000 0.891 168 K CB 0.512 32.946 32.500 -0.110 0.000 1.117 168 K HN 0.102 nan 8.250 nan 0.000 0.443 169 Y N 1.280 121.470 120.300 -0.184 0.000 2.988 169 Y HA -0.340 4.210 4.550 0.000 0.000 0.193 169 Y C -0.478 175.291 175.900 -0.220 0.000 1.388 169 Y CA 1.405 59.398 58.100 -0.179 0.000 0.904 169 Y CB -1.415 36.972 38.460 -0.122 0.000 1.297 169 Y HN 0.834 nan 8.280 nan 0.000 0.432 170 E N 0.000 120.032 120.200 -0.280 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.146 56.400 -0.424 0.000 0.976 170 E CB 0.000 29.504 29.700 -0.326 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440