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 3mp2_1_A DATA FIRST_RESID 10 DATA SEQUENCE SLPPFKTTNL NGKIILKQGD NNCWINACCY QLQAFDFFNN EAWEKFKKGD DATA SEQUENCE VMDFVNLCYA ATTLARGHSG DAEYLLELML NDYSTAKIVL AAKCGCGEKE DATA SEQUENCE IVLERAVFKL TPLKESFNYG VCGDCMQVNT CRFLSVEGSG VFVHDILSKQ DATA SEQUENCE TPEAMFVVKP VMHAVYTGTT QNGHYMVDDI EHGYCVDGMG IKPLKKRCYT DATA SEQUENCE STLFINANVM T 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.566 174.600 -0.057 0.000 1.055 10 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 10 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 11 L N 2.497 123.672 121.223 -0.080 0.000 2.479 11 L HA 0.689 5.033 4.340 0.007 0.000 0.249 11 L C -1.704 175.115 176.870 -0.086 0.000 1.178 11 L CA -1.241 53.553 54.840 -0.076 0.000 0.811 11 L CB -0.335 41.675 42.059 -0.083 0.000 1.187 11 L HN 0.679 nan 8.230 nan 0.000 0.480 12 P HA 0.315 nan 4.420 nan 0.000 0.276 12 P C -2.658 174.577 177.300 -0.108 0.000 1.244 12 P CA -1.415 61.648 63.100 -0.061 0.000 0.801 12 P CB -0.386 31.301 31.700 -0.022 0.000 1.006 13 P HA 0.037 nan 4.420 nan 0.000 0.267 13 P C -0.337 176.936 177.300 -0.045 0.000 1.201 13 P CA 0.205 63.233 63.100 -0.119 0.000 0.775 13 P CB 0.017 31.689 31.700 -0.047 0.000 0.854 14 F N 1.106 121.075 119.950 0.031 0.000 2.538 14 F HA 0.111 4.642 4.527 0.007 0.000 0.371 14 F C 1.556 177.354 175.800 -0.005 0.000 1.087 14 F CA 0.098 58.114 58.000 0.026 0.000 1.250 14 F CB -0.248 38.779 39.000 0.045 0.000 1.110 14 F HN 0.123 nan 8.300 nan 0.000 0.570 15 K N 1.309 121.834 120.400 0.207 0.000 2.258 15 K HA 0.369 4.693 4.320 0.007 0.000 0.264 15 K C 0.352 176.980 176.600 0.047 0.000 1.007 15 K CA -0.204 56.134 56.287 0.086 0.000 0.941 15 K CB 0.650 33.185 32.500 0.058 0.000 0.966 15 K HN 0.789 nan 8.250 nan 0.000 0.480 16 T N -1.957 112.593 114.554 -0.008 0.000 2.887 16 T HA 0.512 4.866 4.350 0.007 0.000 0.292 16 T C -0.419 174.252 174.700 -0.047 0.000 1.087 16 T CA -0.858 61.216 62.100 -0.044 0.000 1.009 16 T CB 1.883 70.683 68.868 -0.112 0.000 1.203 16 T HN 0.350 nan 8.240 nan 0.000 0.518 17 T N 2.140 116.663 114.554 -0.051 0.000 2.893 17 T HA 0.528 4.882 4.350 0.007 0.000 0.293 17 T C -0.888 173.775 174.700 -0.061 0.000 1.027 17 T CA -0.733 61.337 62.100 -0.051 0.000 0.988 17 T CB 1.433 70.279 68.868 -0.037 0.000 1.043 17 T HN 0.724 nan 8.240 nan 0.000 0.461 18 N N 2.807 121.466 118.700 -0.067 0.000 2.589 18 N HA 0.324 5.068 4.740 0.007 0.000 0.232 18 N C -1.388 174.088 175.510 -0.056 0.000 1.015 18 N CA -0.666 52.340 53.050 -0.072 0.000 0.931 18 N CB 0.190 38.627 38.487 -0.083 0.000 1.150 18 N HN 0.393 nan 8.380 nan 0.000 0.512 19 L N 4.115 125.313 121.223 -0.042 0.000 2.276 19 L HA 0.468 4.812 4.340 0.007 0.000 0.286 19 L C -0.207 176.630 176.870 -0.056 0.000 1.024 19 L CA -0.034 54.778 54.840 -0.046 0.000 0.826 19 L CB 0.221 42.262 42.059 -0.029 0.000 1.211 19 L HN 0.507 nan 8.230 nan 0.000 0.422 20 N N 4.625 123.289 118.700 -0.060 0.000 2.707 20 N HA -0.232 4.512 4.740 0.007 0.000 0.253 20 N C 0.937 176.419 175.510 -0.047 0.000 0.998 20 N CA 1.242 54.258 53.050 -0.057 0.000 0.751 20 N CB -1.128 37.267 38.487 -0.153 0.000 0.920 20 N HN 1.158 nan 8.380 nan 0.000 0.539 21 G N -1.816 106.957 108.800 -0.044 0.000 2.157 21 G HA2 -0.288 3.676 3.960 0.007 0.000 0.239 21 G HA3 -0.288 3.676 3.960 0.007 0.000 0.239 21 G C -0.190 174.653 174.900 -0.095 0.000 0.982 21 G CA 0.406 45.476 45.100 -0.049 0.000 0.650 21 G HN 0.389 nan 8.290 nan 0.000 0.527 22 K N 0.408 120.743 120.400 -0.108 0.000 2.397 22 K HA 0.553 4.877 4.320 0.007 0.000 0.253 22 K C -0.198 176.352 176.600 -0.084 0.000 0.932 22 K CA -0.900 55.292 56.287 -0.158 0.000 0.795 22 K CB 2.033 34.376 32.500 -0.262 0.000 1.159 22 K HN 0.068 nan 8.250 nan 0.000 0.424 23 I N 5.081 125.592 120.570 -0.098 0.000 2.395 23 I HA 0.333 4.507 4.170 0.007 0.000 0.289 23 I C 0.678 176.801 176.117 0.010 0.000 1.023 23 I CA -0.408 60.818 61.300 -0.124 0.000 1.350 23 I CB 0.433 38.223 38.000 -0.350 0.000 1.409 23 I HN 0.537 nan 8.210 nan 0.000 0.507 24 I N 4.811 125.393 120.570 0.020 0.000 2.865 24 I HA 0.575 4.749 4.170 0.007 0.000 0.302 24 I C -1.504 174.628 176.117 0.026 0.000 1.140 24 I CA -1.027 60.333 61.300 0.100 0.000 1.021 24 I CB 2.488 40.572 38.000 0.139 0.000 1.233 24 I HN 0.255 nan 8.210 nan 0.000 0.427 25 L N 3.456 124.696 121.223 0.027 0.000 2.322 25 L HA 0.491 4.835 4.340 0.007 0.000 0.281 25 L C 0.125 176.961 176.870 -0.058 0.000 1.014 25 L CA -0.797 54.029 54.840 -0.023 0.000 0.815 25 L CB 1.652 43.673 42.059 -0.064 0.000 1.247 25 L HN 0.654 nan 8.230 nan 0.000 0.421 26 K N 2.683 123.056 120.400 -0.045 0.000 2.511 26 K HA -0.048 4.275 4.320 0.007 0.000 0.280 26 K C 0.074 176.613 176.600 -0.100 0.000 1.008 26 K CA 0.024 56.287 56.287 -0.040 0.000 1.050 26 K CB 0.510 33.012 32.500 0.005 0.000 0.889 26 K HN 0.532 nan 8.250 nan 0.000 0.484 27 Q N 2.158 121.927 119.800 -0.050 0.000 2.247 27 Q HA 0.157 4.501 4.340 0.007 0.000 0.288 27 Q C -0.559 175.420 176.000 -0.036 0.000 1.079 27 Q CA 0.658 56.439 55.803 -0.037 0.000 0.932 27 Q CB 0.472 29.227 28.738 0.028 0.000 1.133 27 Q HN 0.758 nan 8.270 nan 0.000 0.377 28 G N 2.952 111.708 108.800 -0.072 0.000 2.691 28 G HA2 0.271 4.235 3.960 0.007 0.000 0.298 28 G HA3 0.271 4.235 3.960 0.007 0.000 0.298 28 G C -1.183 173.755 174.900 0.064 0.000 1.471 28 G CA -0.585 44.528 45.100 0.022 0.000 0.912 28 G HN 0.622 nan 8.290 nan 0.000 0.553 29 D N 0.724 121.213 120.400 0.148 0.000 2.945 29 D HA -0.168 4.476 4.640 0.007 0.000 0.225 29 D C 0.809 177.254 176.300 0.242 0.000 1.158 29 D CA 1.539 55.663 54.000 0.207 0.000 0.805 29 D CB -0.639 40.357 40.800 0.327 0.000 1.098 29 D HN 0.753 nan 8.370 nan 0.000 0.426 30 N N -0.702 118.128 118.700 0.217 0.000 2.754 30 N HA -0.233 4.511 4.740 0.007 0.000 0.248 30 N C 0.436 176.165 175.510 0.364 0.000 1.093 30 N CA 1.154 54.390 53.050 0.310 0.000 0.699 30 N CB -1.603 37.105 38.487 0.369 0.000 1.016 30 N HN 0.664 nan 8.380 nan 0.000 0.552 31 N N -0.523 118.248 118.700 0.118 0.000 2.370 31 N HA 0.009 4.753 4.740 0.007 0.000 0.198 31 N C 1.454 176.865 175.510 -0.164 0.000 1.156 31 N CA 0.503 53.475 53.050 -0.130 0.000 0.839 31 N CB -0.993 37.169 38.487 -0.542 0.000 0.989 31 N HN 0.536 nan 8.380 nan 0.000 0.468 32 C N -1.830 117.536 119.300 0.110 0.000 2.450 32 C HA 0.126 4.590 4.460 0.007 0.000 0.279 32 C C 2.538 177.583 174.990 0.091 0.000 1.335 32 C CA -0.274 58.807 59.018 0.106 0.000 1.749 32 C CB -1.528 26.330 27.740 0.197 0.000 1.963 32 C HN 0.640 nan 8.230 nan 0.000 0.501 33 W N 2.690 124.020 121.300 0.050 0.000 2.342 33 W HA -0.050 4.613 4.660 0.006 0.000 0.297 33 W C 1.836 178.234 176.519 -0.202 0.000 1.213 33 W CA 0.827 58.036 57.345 -0.226 0.000 1.251 33 W CB -1.364 28.030 29.460 -0.110 0.000 1.136 33 W HN 0.230 nan 8.180 nan 0.000 0.526 34 I N 1.958 122.058 120.570 -0.783 0.000 2.142 34 I HA -0.291 3.883 4.170 0.007 0.000 0.240 34 I C 2.411 178.379 176.117 -0.249 0.000 1.078 34 I CA 2.039 62.960 61.300 -0.632 0.000 1.343 34 I CB -2.027 35.559 38.000 -0.690 0.000 1.046 34 I HN 0.062 nan 8.210 nan 0.000 0.405 35 N N 1.489 120.087 118.700 -0.170 0.000 2.061 35 N HA -0.170 4.574 4.740 0.007 0.000 0.193 35 N C 1.833 177.348 175.510 0.009 0.000 1.030 35 N CA 2.099 55.137 53.050 -0.021 0.000 0.856 35 N CB -0.153 38.314 38.487 -0.033 0.000 1.023 35 N HN 0.345 nan 8.380 nan 0.000 0.424 36 A N -0.316 122.467 122.820 -0.062 0.000 1.933 36 A HA -0.157 4.167 4.320 0.007 0.000 0.218 36 A C 2.830 180.376 177.584 -0.063 0.000 1.175 36 A CA 1.672 53.672 52.037 -0.062 0.000 0.628 36 A CB -1.397 17.533 19.000 -0.118 0.000 0.814 36 A HN 0.617 nan 8.150 nan 0.000 0.444 37 C N -1.315 117.913 119.300 -0.121 0.000 2.476 37 C HA -0.081 4.383 4.460 0.007 0.000 0.278 37 C C 2.841 177.750 174.990 -0.135 0.000 1.274 37 C CA 1.142 60.078 59.018 -0.135 0.000 1.713 37 C CB -1.615 26.040 27.740 -0.142 0.000 2.039 37 C HN 0.674 nan 8.230 nan 0.000 0.484 38 C N -0.369 118.883 119.300 -0.081 0.000 2.422 38 C HA -0.059 4.405 4.460 0.007 0.000 0.279 38 C C 2.387 177.415 174.990 0.062 0.000 1.305 38 C CA 1.220 60.197 59.018 -0.068 0.000 1.757 38 C CB -1.984 25.700 27.740 -0.093 0.000 1.962 38 C HN 0.778 nan 8.230 nan 0.000 0.499 39 Y N 1.640 121.920 120.300 -0.033 0.000 2.200 39 Y HA -0.224 4.329 4.550 0.005 0.000 0.290 39 Y C 2.603 178.419 175.900 -0.139 0.000 1.137 39 Y CA 1.788 59.869 58.100 -0.031 0.000 1.163 39 Y CB -0.363 38.081 38.460 -0.026 0.000 0.988 39 Y HN 0.413 nan 8.280 nan 0.000 0.518 40 Q N -0.056 119.741 119.800 -0.005 0.000 2.084 40 Q HA -0.210 4.134 4.340 0.007 0.000 0.202 40 Q C 2.244 177.915 176.000 -0.549 0.000 0.978 40 Q CA 2.000 57.636 55.803 -0.278 0.000 0.844 40 Q CB -0.381 28.209 28.738 -0.245 0.000 0.898 40 Q HN 0.500 nan 8.270 nan 0.000 0.426 41 L N 0.709 121.643 121.223 -0.482 0.000 2.187 41 L HA -0.237 4.107 4.340 0.007 0.000 0.213 41 L C 2.245 178.876 176.870 -0.400 0.000 1.100 41 L CA 1.133 55.562 54.840 -0.686 0.000 0.765 41 L CB -0.394 40.925 42.059 -1.232 0.000 0.904 41 L HN 0.320 nan 8.230 nan 0.000 0.437 42 Q N -0.418 119.294 119.800 -0.145 0.000 2.437 42 Q HA -0.091 4.253 4.340 0.007 0.000 0.210 42 Q C 2.181 178.034 176.000 -0.246 0.000 0.972 42 Q CA 0.968 56.752 55.803 -0.030 0.000 0.903 42 Q CB -0.077 28.604 28.738 -0.095 0.000 0.967 42 Q HN 0.547 nan 8.270 nan 0.000 0.486 43 A N 0.068 122.597 122.820 -0.484 0.000 2.167 43 A HA 0.023 4.347 4.320 0.007 0.000 0.214 43 A C 0.009 177.283 177.584 -0.516 0.000 1.151 43 A CA 0.315 52.032 52.037 -0.533 0.000 0.735 43 A CB 0.184 18.774 19.000 -0.684 0.000 0.802 43 A HN 0.140 nan 8.150 nan 0.000 0.467 44 F N 0.966 120.659 119.950 -0.428 0.000 2.361 44 F HA 0.274 4.805 4.527 0.006 0.000 0.364 44 F C 0.827 176.267 175.800 -0.599 0.000 1.117 44 F CA -1.947 55.595 58.000 -0.763 0.000 1.071 44 F CB 1.255 39.374 39.000 -1.469 0.000 1.188 44 F HN 0.252 nan 8.300 nan 0.000 0.464 45 D N 1.799 122.088 120.400 -0.184 0.000 2.312 45 D HA -0.203 4.441 4.640 0.007 0.000 0.211 45 D C 1.557 177.865 176.300 0.012 0.000 0.964 45 D CA 0.809 54.787 54.000 -0.036 0.000 0.877 45 D CB -0.731 40.089 40.800 0.033 0.000 0.924 45 D HN 0.432 nan 8.370 nan 0.000 0.515 46 F N -0.564 119.455 119.950 0.113 0.000 2.661 46 F HA 0.257 4.787 4.527 0.006 0.000 0.298 46 F C 0.434 176.294 175.800 0.099 0.000 1.137 46 F CA -1.113 56.942 58.000 0.092 0.000 1.454 46 F CB -0.994 38.040 39.000 0.057 0.000 1.103 46 F HN -0.177 nan 8.300 nan 0.000 0.577 47 F N 3.041 122.793 119.950 -0.330 0.000 2.410 47 F HA 0.528 5.059 4.527 0.007 0.000 0.348 47 F C -0.424 175.296 175.800 -0.133 0.000 1.106 47 F CA -0.657 57.116 58.000 -0.379 0.000 1.163 47 F CB 0.282 38.801 39.000 -0.801 0.000 1.129 47 F HN -0.020 nan 8.300 nan 0.000 0.516 48 N N 3.177 121.507 118.700 -0.616 0.000 2.745 48 N HA 0.376 5.120 4.740 0.007 0.000 0.256 48 N C -2.074 173.283 175.510 -0.256 0.000 1.268 48 N CA -0.680 52.214 53.050 -0.261 0.000 0.887 48 N CB 2.002 40.507 38.487 0.029 0.000 1.575 48 N HN 0.850 nan 8.380 nan 0.000 0.496 49 N N -1.563 117.111 118.700 -0.044 0.000 3.836 49 N HA 0.107 4.851 4.740 0.007 0.000 0.229 49 N C -0.325 175.250 175.510 0.108 0.000 1.375 49 N CA -0.481 52.578 53.050 0.015 0.000 0.838 49 N CB 0.730 39.209 38.487 -0.014 0.000 1.447 49 N HN 0.339 nan 8.380 nan 0.000 0.458 50 E N -0.549 119.709 120.200 0.098 0.000 2.110 50 E HA -0.079 4.275 4.350 0.007 0.000 0.193 50 E C 1.491 178.178 176.600 0.146 0.000 0.988 50 E CA 1.775 58.233 56.400 0.096 0.000 0.804 50 E CB -0.179 29.564 29.700 0.072 0.000 0.745 50 E HN 0.585 nan 8.360 nan 0.000 0.458 51 A N 0.608 123.563 122.820 0.226 0.000 2.021 51 A HA -0.108 4.216 4.320 0.007 0.000 0.216 51 A C 1.783 179.609 177.584 0.404 0.000 1.163 51 A CA 0.329 52.553 52.037 0.312 0.000 0.676 51 A CB -0.651 18.565 19.000 0.361 0.000 0.818 51 A HN 0.521 nan 8.150 nan 0.000 0.453 52 W N 0.774 122.153 121.300 0.132 0.000 2.453 52 W HA -0.104 4.559 4.660 0.005 0.000 0.289 52 W C 1.682 178.205 176.519 0.007 0.000 1.215 52 W CA 1.610 58.912 57.345 -0.071 0.000 1.297 52 W CB 0.068 29.393 29.460 -0.226 0.000 1.113 52 W HN 0.465 nan 8.180 nan 0.000 0.551 53 E N 1.076 121.306 120.200 0.049 0.000 2.160 53 E HA -0.220 4.134 4.350 0.007 0.000 0.195 53 E C 2.002 178.537 176.600 -0.108 0.000 0.991 53 E CA 1.844 58.208 56.400 -0.060 0.000 0.810 53 E CB -0.207 29.500 29.700 0.012 0.000 0.742 53 E HN 0.166 nan 8.360 nan 0.000 0.466 54 K N -0.996 119.382 120.400 -0.036 0.000 2.167 54 K HA -0.062 4.262 4.320 0.007 0.000 0.203 54 K C 2.041 178.575 176.600 -0.109 0.000 1.052 54 K CA 0.849 57.109 56.287 -0.044 0.000 0.956 54 K CB -0.211 32.305 32.500 0.028 0.000 0.735 54 K HN 0.174 nan 8.250 nan 0.000 0.451 55 F N 2.675 122.456 119.950 -0.282 0.000 2.113 55 F HA -0.151 4.380 4.527 0.006 0.000 0.297 55 F C 1.799 177.286 175.800 -0.521 0.000 1.103 55 F CA 1.492 59.266 58.000 -0.377 0.000 1.248 55 F CB 0.061 38.722 39.000 -0.564 0.000 0.999 55 F HN -0.217 nan 8.300 nan 0.000 0.475 56 K N 0.104 120.207 120.400 -0.495 0.000 2.442 56 K HA -0.177 4.147 4.320 0.007 0.000 0.200 56 K C 1.505 177.903 176.600 -0.337 0.000 1.045 56 K CA 1.260 57.268 56.287 -0.465 0.000 0.937 56 K CB -0.080 32.138 32.500 -0.469 0.000 0.757 56 K HN 0.313 nan 8.250 nan 0.000 0.474 57 K N -1.769 118.447 120.400 -0.306 0.000 2.355 57 K HA 0.104 4.428 4.320 0.007 0.000 0.198 57 K C 0.780 177.240 176.600 -0.234 0.000 1.039 57 K CA 0.569 56.724 56.287 -0.221 0.000 1.075 57 K CB 1.404 33.811 32.500 -0.155 0.000 0.870 57 K HN 0.274 nan 8.250 nan 0.000 0.540 58 G N 1.865 110.462 108.800 -0.338 0.000 2.255 58 G HA2 -0.199 3.765 3.960 0.007 0.000 0.196 58 G HA3 -0.199 3.765 3.960 0.007 0.000 0.196 58 G C -0.266 174.478 174.900 -0.261 0.000 0.998 58 G CA -0.111 44.801 45.100 -0.314 0.000 0.656 58 G HN 0.285 nan 8.290 nan 0.000 0.490 59 D N 1.687 121.958 120.400 -0.215 0.000 2.563 59 D HA 0.438 5.082 4.640 0.007 0.000 0.222 59 D C 1.870 178.127 176.300 -0.072 0.000 1.145 59 D CA 0.336 54.268 54.000 -0.113 0.000 1.001 59 D CB 0.529 41.288 40.800 -0.069 0.000 1.049 59 D HN 0.638 nan 8.370 nan 0.000 0.515 60 V N 0.451 120.318 119.914 -0.078 0.000 3.174 60 V HA -0.008 4.116 4.120 0.007 0.000 0.254 60 V C 1.999 178.253 176.094 0.267 0.000 1.120 60 V CA 0.101 62.430 62.300 0.049 0.000 1.114 60 V CB -0.367 31.387 31.823 -0.116 0.000 0.756 60 V HN 0.233 nan 8.190 nan 0.000 0.467 61 M N 1.069 120.751 119.600 0.137 0.000 2.202 61 M HA -0.116 4.368 4.480 0.007 0.000 0.262 61 M C 1.748 178.139 176.300 0.152 0.000 1.063 61 M CA 1.552 56.921 55.300 0.115 0.000 1.097 61 M CB -1.424 31.179 32.600 0.005 0.000 1.382 61 M HN 0.408 nan 8.290 nan 0.000 0.413 62 D N -0.131 120.372 120.400 0.170 0.000 2.092 62 D HA -0.162 4.482 4.640 0.007 0.000 0.193 62 D C 1.853 178.279 176.300 0.210 0.000 0.994 62 D CA 1.187 55.288 54.000 0.169 0.000 0.828 62 D CB -0.436 40.461 40.800 0.162 0.000 0.963 62 D HN 0.340 nan 8.370 nan 0.000 0.450 63 F N 1.048 121.119 119.950 0.201 0.000 2.146 63 F HA -0.152 4.379 4.527 0.007 0.000 0.298 63 F C 2.254 178.135 175.800 0.135 0.000 1.096 63 F CA 0.788 58.911 58.000 0.204 0.000 1.275 63 F CB -0.240 38.945 39.000 0.308 0.000 1.008 63 F HN -0.226 nan 8.300 nan 0.000 0.480 64 V N 0.952 121.049 119.914 0.305 0.000 2.287 64 V HA -0.359 3.765 4.120 0.007 0.000 0.248 64 V C 2.211 178.301 176.094 -0.007 0.000 1.053 64 V CA 2.237 64.612 62.300 0.126 0.000 1.027 64 V CB -0.775 31.230 31.823 0.303 0.000 0.646 64 V HN 0.382 nan 8.190 nan 0.000 0.447 65 N N -0.140 118.627 118.700 0.112 0.000 2.166 65 N HA -0.141 4.603 4.740 0.007 0.000 0.186 65 N C 1.671 177.214 175.510 0.056 0.000 1.019 65 N CA 1.214 54.364 53.050 0.167 0.000 0.856 65 N CB -0.485 38.072 38.487 0.117 0.000 0.993 65 N HN 0.376 nan 8.380 nan 0.000 0.426 66 L N 1.037 122.206 121.223 -0.090 0.000 2.079 66 L HA -0.132 4.212 4.340 0.007 0.000 0.210 66 L C 2.143 178.871 176.870 -0.238 0.000 1.081 66 L CA 1.474 56.204 54.840 -0.184 0.000 0.752 66 L CB -0.802 41.057 42.059 -0.332 0.000 0.896 66 L HN 0.146 nan 8.230 nan 0.000 0.433 67 C N -1.394 117.677 119.300 -0.382 0.000 2.446 67 C HA -0.157 4.307 4.460 0.007 0.000 0.277 67 C C 2.494 177.409 174.990 -0.125 0.000 1.275 67 C CA 0.441 59.249 59.018 -0.350 0.000 1.727 67 C CB -1.181 26.233 27.740 -0.543 0.000 2.010 67 C HN 0.582 nan 8.230 nan 0.000 0.486 68 Y N 1.721 122.036 120.300 0.025 0.000 2.181 68 Y HA -0.102 4.452 4.550 0.007 0.000 0.288 68 Y C 2.672 178.641 175.900 0.115 0.000 1.146 68 Y CA 1.346 59.532 58.100 0.144 0.000 1.164 68 Y CB -1.247 37.281 38.460 0.113 0.000 0.982 68 Y HN 0.268 nan 8.280 nan 0.000 0.515 69 A N 0.236 123.178 122.820 0.203 0.000 1.865 69 A HA -0.183 4.141 4.320 0.007 0.000 0.217 69 A C 2.501 180.145 177.584 0.100 0.000 1.191 69 A CA 2.218 54.328 52.037 0.122 0.000 0.623 69 A CB -1.383 17.655 19.000 0.063 0.000 0.826 69 A HN 0.404 nan 8.150 nan 0.000 0.444 70 A N -0.667 122.186 122.820 0.054 0.000 1.978 70 A HA -0.114 4.210 4.320 0.007 0.000 0.220 70 A C 2.290 179.928 177.584 0.090 0.000 1.170 70 A CA 2.584 54.639 52.037 0.030 0.000 0.636 70 A CB -1.117 17.856 19.000 -0.045 0.000 0.810 70 A HN 0.860 nan 8.150 nan 0.000 0.448 71 T N -6.488 108.170 114.554 0.174 0.000 3.040 71 T HA 0.233 4.586 4.350 0.007 0.000 0.250 71 T C 0.795 175.645 174.700 0.251 0.000 1.058 71 T CA 1.121 63.388 62.100 0.279 0.000 0.988 71 T CB 0.017 69.111 68.868 0.377 0.000 0.993 71 T HN 0.473 nan 8.240 nan 0.000 0.519 72 T N 1.114 115.797 114.554 0.215 0.000 5.888 72 T HA -0.132 4.222 4.350 0.007 0.000 0.275 72 T C -0.094 174.732 174.700 0.210 0.000 2.123 72 T CA 0.644 62.851 62.100 0.177 0.000 3.523 72 T CB -2.025 66.924 68.868 0.136 0.000 1.240 72 T HN 0.527 nan 8.240 nan 0.000 1.133 73 L N 0.701 122.112 121.223 0.313 0.000 2.343 73 L HA 0.732 5.075 4.340 0.007 0.000 0.275 73 L C 0.736 177.834 176.870 0.379 0.000 1.056 73 L CA -0.750 54.321 54.840 0.386 0.000 0.804 73 L CB 1.244 43.608 42.059 0.507 0.000 1.203 73 L HN 0.269 nan 8.230 nan 0.000 0.440 74 A N 2.677 125.651 122.820 0.257 0.000 2.316 74 A HA 0.414 4.737 4.320 0.007 0.000 0.284 74 A C 0.053 177.386 177.584 -0.419 0.000 1.115 74 A CA -0.560 51.417 52.037 -0.101 0.000 0.812 74 A CB 0.439 19.387 19.000 -0.085 0.000 1.064 74 A HN 0.820 nan 8.150 nan 0.000 0.489 75 R N 0.762 120.699 120.500 -0.938 0.000 2.486 75 R HA 0.215 4.559 4.340 0.007 0.000 0.304 75 R C 1.164 177.303 176.300 -0.268 0.000 0.913 75 R CA 1.934 57.617 56.100 -0.696 0.000 1.124 75 R CB -0.447 29.570 30.300 -0.473 0.000 0.891 75 R HN 1.764 nan 8.270 nan 0.000 0.410 76 G N 2.589 111.400 108.800 0.018 0.000 2.255 76 G HA2 -0.210 3.754 3.960 0.007 0.000 0.196 76 G HA3 -0.210 3.754 3.960 0.007 0.000 0.196 76 G C -0.335 174.625 174.900 0.099 0.000 0.998 76 G CA -0.038 45.064 45.100 0.003 0.000 0.656 76 G HN 0.749 nan 8.290 nan 0.000 0.490 77 H N 0.589 119.846 119.070 0.312 0.000 2.533 77 H HA 0.689 5.248 4.556 0.006 0.000 0.343 77 H C 0.159 175.717 175.328 0.385 0.000 1.160 77 H CA -0.380 55.831 56.048 0.271 0.000 1.218 77 H CB 1.637 31.509 29.762 0.183 0.000 1.566 77 H HN 0.158 nan 8.280 nan 0.000 0.522 78 S N 0.418 116.314 115.700 0.327 0.000 2.593 78 S HA 0.441 4.915 4.470 0.007 0.000 0.269 78 S C 0.502 174.813 174.600 -0.481 0.000 1.334 78 S CA -0.010 58.251 58.200 0.100 0.000 1.015 78 S CB 1.060 64.317 63.200 0.095 0.000 0.912 78 S HN 0.782 nan 8.310 nan 0.000 0.541 79 G N 0.308 108.259 108.800 -1.415 0.000 2.815 79 G HA2 0.497 4.461 3.960 0.007 0.000 0.305 79 G HA3 0.497 4.461 3.960 0.007 0.000 0.305 79 G C -2.014 172.379 174.900 -0.844 0.000 1.277 79 G CA -0.388 43.630 45.100 -1.804 0.000 0.795 79 G HN 0.561 nan 8.290 nan 0.000 0.528 80 D N -0.379 119.725 120.400 -0.494 0.000 2.542 80 D HA 0.514 5.158 4.640 0.007 0.000 0.252 80 D C 0.961 177.325 176.300 0.108 0.000 1.222 80 D CA -0.030 53.959 54.000 -0.019 0.000 0.895 80 D CB 1.777 42.562 40.800 -0.024 0.000 1.207 80 D HN 0.439 nan 8.370 nan 0.000 0.558 81 A N 3.728 126.510 122.820 -0.063 0.000 2.066 81 A HA -0.092 4.232 4.320 0.007 0.000 0.218 81 A C 1.658 179.227 177.584 -0.024 0.000 1.157 81 A CA 1.154 53.102 52.037 -0.149 0.000 0.670 81 A CB -0.002 18.562 19.000 -0.727 0.000 0.804 81 A HN 0.525 nan 8.150 nan 0.000 0.453 82 E N -1.441 118.789 120.200 0.049 0.000 2.076 82 E HA -0.079 4.275 4.350 0.007 0.000 0.190 82 E C 1.701 178.365 176.600 0.107 0.000 0.979 82 E CA 1.046 57.488 56.400 0.069 0.000 0.807 82 E CB -0.502 29.251 29.700 0.088 0.000 0.761 82 E HN 0.693 nan 8.360 nan 0.000 0.454 83 Y N 0.805 121.111 120.300 0.011 0.000 2.165 83 Y HA -0.215 4.339 4.550 0.006 0.000 0.286 83 Y C 1.992 177.910 175.900 0.029 0.000 1.155 83 Y CA 1.305 59.413 58.100 0.013 0.000 1.164 83 Y CB -0.292 38.164 38.460 -0.006 0.000 0.978 83 Y HN 0.134 nan 8.280 nan 0.000 0.513 84 L N -0.313 120.912 121.223 0.003 0.000 2.109 84 L HA -0.120 4.224 4.340 0.007 0.000 0.207 84 L C 2.157 178.949 176.870 -0.131 0.000 1.086 84 L CA 1.516 56.312 54.840 -0.072 0.000 0.760 84 L CB -0.744 41.392 42.059 0.129 0.000 0.910 84 L HN 0.308 nan 8.230 nan 0.000 0.437 85 L N -0.641 120.524 121.223 -0.097 0.000 2.083 85 L HA -0.229 4.115 4.340 0.007 0.000 0.209 85 L C 2.490 179.288 176.870 -0.121 0.000 1.083 85 L CA 1.497 56.261 54.840 -0.127 0.000 0.752 85 L CB -0.443 41.563 42.059 -0.088 0.000 0.899 85 L HN 0.359 nan 8.230 nan 0.000 0.433 86 E N -0.015 120.123 120.200 -0.103 0.000 2.031 86 E HA -0.224 4.130 4.350 0.007 0.000 0.193 86 E C 2.301 178.822 176.600 -0.132 0.000 0.994 86 E CA 1.120 57.464 56.400 -0.094 0.000 0.800 86 E CB -0.172 29.501 29.700 -0.045 0.000 0.752 86 E HN 0.387 nan 8.360 nan 0.000 0.447 87 L N 0.302 121.379 121.223 -0.243 0.000 1.997 87 L HA -0.260 4.084 4.340 0.007 0.000 0.216 87 L C 2.528 179.351 176.870 -0.078 0.000 1.074 87 L CA 1.043 55.758 54.840 -0.208 0.000 0.763 87 L CB -0.462 41.408 42.059 -0.315 0.000 0.890 87 L HN 0.277 nan 8.230 nan 0.000 0.434 88 M N -1.064 118.497 119.600 -0.064 0.000 2.492 88 M HA -0.037 4.447 4.480 0.007 0.000 0.262 88 M C 1.823 178.229 176.300 0.177 0.000 1.090 88 M CA 1.339 56.680 55.300 0.068 0.000 1.110 88 M CB -0.449 32.149 32.600 -0.003 0.000 1.407 88 M HN 0.273 nan 8.290 nan 0.000 0.470 89 L N -0.585 120.667 121.223 0.048 0.000 2.728 89 L HA 0.085 4.429 4.340 0.007 0.000 0.238 89 L C 1.612 178.566 176.870 0.142 0.000 1.143 89 L CA -0.237 54.673 54.840 0.117 0.000 0.937 89 L CB -0.307 41.694 42.059 -0.097 0.000 1.225 89 L HN 0.188 nan 8.230 nan 0.000 0.507 90 N N 1.333 120.078 118.700 0.075 0.000 2.205 90 N HA -0.205 4.539 4.740 0.007 0.000 0.186 90 N C 1.189 176.697 175.510 -0.004 0.000 1.015 90 N CA 1.670 54.724 53.050 0.008 0.000 0.862 90 N CB 0.142 38.621 38.487 -0.013 0.000 0.986 90 N HN 0.390 nan 8.380 nan 0.000 0.429 91 D N -1.876 118.531 120.400 0.012 0.000 2.358 91 D HA -0.035 4.608 4.640 0.007 0.000 0.224 91 D C -0.549 175.586 176.300 -0.275 0.000 1.123 91 D CA -0.156 53.763 54.000 -0.136 0.000 0.833 91 D CB -0.752 39.927 40.800 -0.202 0.000 0.946 91 D HN 0.263 nan 8.370 nan 0.000 0.505 92 Y N 0.101 120.337 120.300 -0.106 0.000 2.446 92 Y HA 0.456 5.010 4.550 0.007 0.000 0.338 92 Y C 0.299 176.047 175.900 -0.255 0.000 1.055 92 Y CA -1.092 56.901 58.100 -0.177 0.000 1.101 92 Y CB 2.349 40.712 38.460 -0.161 0.000 1.221 92 Y HN -0.143 nan 8.280 nan 0.000 0.460 93 S N 0.770 116.376 115.700 -0.156 0.000 2.620 93 S HA 0.327 4.801 4.470 0.007 0.000 0.244 93 S C -0.202 174.251 174.600 -0.245 0.000 1.192 93 S CA -0.209 57.877 58.200 -0.191 0.000 1.148 93 S CB -0.024 63.093 63.200 -0.139 0.000 1.106 93 S HN 0.832 nan 8.310 nan 0.000 0.474 94 T N 0.663 115.028 114.554 -0.314 0.000 3.087 94 T HA 0.647 5.001 4.350 0.007 0.000 0.283 94 T C 0.370 174.970 174.700 -0.166 0.000 0.956 94 T CA 0.324 62.181 62.100 -0.404 0.000 0.894 94 T CB 0.525 68.806 68.868 -0.979 0.000 1.160 94 T HN 0.827 nan 8.240 nan 0.000 0.532 95 A N 0.978 123.797 122.820 -0.002 0.000 2.515 95 A HA 0.829 5.153 4.320 0.007 0.000 0.296 95 A C -1.223 176.530 177.584 0.282 0.000 1.094 95 A CA -0.989 51.175 52.037 0.213 0.000 0.718 95 A CB 1.932 21.208 19.000 0.460 0.000 1.307 95 A HN 0.239 nan 8.150 nan 0.000 0.408 96 K N 1.554 122.080 120.400 0.211 0.000 2.502 96 K HA 0.678 5.002 4.320 0.007 0.000 0.254 96 K C -1.840 174.802 176.600 0.071 0.000 0.947 96 K CA -0.299 56.087 56.287 0.164 0.000 0.834 96 K CB 0.961 33.517 32.500 0.094 0.000 1.112 96 K HN 0.641 nan 8.250 nan 0.000 0.427 97 I N 4.481 125.089 120.570 0.064 0.000 2.433 97 I HA 0.293 4.467 4.170 0.007 0.000 0.292 97 I C -0.689 175.474 176.117 0.077 0.000 1.001 97 I CA -1.208 60.089 61.300 -0.007 0.000 1.119 97 I CB 2.070 39.964 38.000 -0.175 0.000 1.289 97 I HN 0.269 nan 8.210 nan 0.000 0.438 98 V N 7.233 127.196 119.914 0.082 0.000 2.417 98 V HA 0.465 4.589 4.120 0.007 0.000 0.291 98 V C 0.010 176.144 176.094 0.067 0.000 1.024 98 V CA -0.568 61.773 62.300 0.068 0.000 0.861 98 V CB 1.505 33.359 31.823 0.052 0.000 0.985 98 V HN 0.467 nan 8.190 nan 0.000 0.436 99 L N 3.578 124.808 121.223 0.012 0.000 2.334 99 L HA 0.861 5.205 4.340 0.007 0.000 0.272 99 L C 0.357 177.197 176.870 -0.049 0.000 1.020 99 L CA -0.772 54.033 54.840 -0.059 0.000 0.812 99 L CB 1.774 43.746 42.059 -0.145 0.000 1.264 99 L HN 0.687 nan 8.230 nan 0.000 0.439 100 A N 1.783 124.556 122.820 -0.077 0.000 2.274 100 A HA 0.781 5.105 4.320 0.007 0.000 0.309 100 A C -0.236 177.281 177.584 -0.112 0.000 1.226 100 A CA -0.359 51.636 52.037 -0.069 0.000 0.853 100 A CB 0.852 19.819 19.000 -0.056 0.000 1.146 100 A HN 0.767 nan 8.150 nan 0.000 0.518 101 A N 3.097 125.872 122.820 -0.073 0.000 2.311 101 A HA 0.619 4.943 4.320 0.007 0.000 0.306 101 A C -0.236 177.314 177.584 -0.056 0.000 1.189 101 A CA -0.583 51.408 52.037 -0.076 0.000 0.791 101 A CB 0.623 19.606 19.000 -0.029 0.000 1.172 101 A HN 0.781 nan 8.150 nan 0.000 0.481 102 K N 1.812 122.169 120.400 -0.071 0.000 2.213 102 K HA 0.596 4.920 4.320 0.007 0.000 0.270 102 K C -0.153 176.421 176.600 -0.044 0.000 1.002 102 K CA -0.426 55.830 56.287 -0.052 0.000 0.868 102 K CB 0.736 33.201 32.500 -0.058 0.000 1.093 102 K HN 0.959 nan 8.250 nan 0.000 0.454 103 C N 0.181 119.463 119.300 -0.031 0.000 3.387 103 C HA 0.652 5.115 4.460 0.007 0.000 0.361 103 C C 1.605 176.583 174.990 -0.020 0.000 3.137 103 C CA -0.284 58.719 59.018 -0.026 0.000 1.405 103 C CB 0.330 28.057 27.740 -0.022 0.000 3.576 103 C HN 0.807 nan 8.230 nan 0.000 0.496 104 G N -0.627 108.164 108.800 -0.016 0.000 2.744 104 G HA2 0.081 4.045 3.960 0.007 0.000 0.211 104 G HA3 0.081 4.045 3.960 0.007 0.000 0.211 104 G C 0.882 175.775 174.900 -0.012 0.000 1.143 104 G CA 1.244 46.336 45.100 -0.014 0.000 0.788 104 G HN 0.892 nan 8.290 nan 0.000 0.534 105 C N -0.573 118.720 119.300 -0.012 0.000 2.590 105 C HA 0.600 5.064 4.460 0.007 0.000 0.272 105 C C 1.698 176.682 174.990 -0.009 0.000 1.338 105 C CA 0.306 59.318 59.018 -0.009 0.000 1.746 105 C CB -0.681 27.055 27.740 -0.008 0.000 2.020 105 C HN 0.730 nan 8.230 nan 0.000 0.531 106 G N -0.002 108.791 108.800 -0.012 0.000 2.288 106 G HA2 0.184 4.148 3.960 0.007 0.000 0.227 106 G HA3 0.184 4.148 3.960 0.007 0.000 0.227 106 G C -1.816 173.074 174.900 -0.016 0.000 1.339 106 G CA -0.456 44.636 45.100 -0.012 0.000 1.057 106 G HN 0.212 nan 8.290 nan 0.000 0.470 107 E N 0.424 120.616 120.200 -0.015 0.000 2.248 107 E HA 0.591 4.945 4.350 0.007 0.000 0.267 107 E C -0.474 176.118 176.600 -0.012 0.000 0.877 107 E CA -0.793 55.596 56.400 -0.018 0.000 0.759 107 E CB 1.524 31.211 29.700 -0.021 0.000 1.182 107 E HN 0.741 nan 8.360 nan 0.000 0.418 108 K N 2.482 122.875 120.400 -0.012 0.000 2.469 108 K HA 0.460 4.784 4.320 0.007 0.000 0.268 108 K C -0.978 175.621 176.600 -0.002 0.000 1.027 108 K CA -0.876 55.409 56.287 -0.003 0.000 0.893 108 K CB 1.815 34.317 32.500 0.003 0.000 1.460 108 K HN 0.348 nan 8.250 nan 0.000 0.449 109 E N 0.921 121.126 120.200 0.008 0.000 2.204 109 E HA 0.409 4.763 4.350 0.007 0.000 0.276 109 E C -0.802 175.816 176.600 0.029 0.000 0.974 109 E CA -0.838 55.569 56.400 0.013 0.000 0.815 109 E CB 1.799 31.509 29.700 0.017 0.000 1.119 109 E HN 0.352 nan 8.360 nan 0.000 0.393 110 I N 2.407 122.999 120.570 0.037 0.000 2.406 110 I HA 0.252 4.426 4.170 0.007 0.000 0.290 110 I C -0.731 175.427 176.117 0.068 0.000 0.999 110 I CA -0.928 60.413 61.300 0.068 0.000 1.124 110 I CB 1.748 39.811 38.000 0.106 0.000 1.289 110 I HN 0.157 nan 8.210 nan 0.000 0.441 111 V N 7.534 127.496 119.914 0.079 0.000 2.370 111 V HA 0.425 4.549 4.120 0.007 0.000 0.283 111 V C -0.145 176.020 176.094 0.118 0.000 1.023 111 V CA -0.480 61.871 62.300 0.086 0.000 0.857 111 V CB 1.518 33.381 31.823 0.067 0.000 0.985 111 V HN 0.455 nan 8.190 nan 0.000 0.443 112 L N 5.323 126.645 121.223 0.165 0.000 2.305 112 L HA 0.581 4.925 4.340 0.007 0.000 0.284 112 L C -0.085 176.955 176.870 0.284 0.000 1.013 112 L CA -0.262 54.724 54.840 0.245 0.000 0.819 112 L CB 1.640 43.934 42.059 0.392 0.000 1.227 112 L HN 0.610 nan 8.230 nan 0.000 0.417 113 E N 4.851 125.143 120.200 0.154 0.000 2.155 113 E HA 0.714 5.068 4.350 0.007 0.000 0.264 113 E C -1.007 175.559 176.600 -0.057 0.000 0.886 113 E CA -0.731 55.725 56.400 0.093 0.000 0.752 113 E CB 1.775 31.501 29.700 0.044 0.000 1.133 113 E HN 0.476 nan 8.360 nan 0.000 0.414 114 R N 0.969 121.371 120.500 -0.164 0.000 2.780 114 R HA 0.484 4.828 4.340 0.007 0.000 0.280 114 R C -0.370 175.648 176.300 -0.470 0.000 1.016 114 R CA -0.542 55.282 56.100 -0.461 0.000 0.854 114 R CB 0.540 30.284 30.300 -0.927 0.000 1.293 114 R HN 0.454 nan 8.270 nan 0.000 0.483 115 A N 0.402 122.938 122.820 -0.472 0.000 2.013 115 A HA 0.336 4.659 4.320 0.007 0.000 0.204 115 A C 0.123 177.476 177.584 -0.385 0.000 1.262 115 A CA 0.508 52.307 52.037 -0.396 0.000 0.800 115 A CB 0.637 19.423 19.000 -0.356 0.000 0.909 115 A HN 0.134 nan 8.150 nan 0.000 0.472 116 V N 1.034 120.696 119.914 -0.420 0.000 2.427 116 V HA 0.503 4.627 4.120 0.007 0.000 0.286 116 V C -1.252 174.586 176.094 -0.427 0.000 1.034 116 V CA -0.335 61.805 62.300 -0.266 0.000 0.893 116 V CB 0.839 32.578 31.823 -0.139 0.000 0.982 116 V HN 0.321 nan 8.190 nan 0.000 0.452 117 F N 2.936 122.866 119.950 -0.033 0.000 2.467 117 F HA 0.484 5.015 4.527 0.008 0.000 0.336 117 F C 0.681 176.578 175.800 0.162 0.000 1.123 117 F CA -0.920 57.099 58.000 0.032 0.000 0.964 117 F CB 1.775 40.734 39.000 -0.069 0.000 1.136 117 F HN 0.308 nan 8.300 nan 0.000 0.447 118 K N 5.364 125.963 120.400 0.331 0.000 2.307 118 K HA 0.445 4.768 4.320 0.007 0.000 0.240 118 K C -0.944 175.859 176.600 0.339 0.000 1.214 118 K CA 0.129 56.601 56.287 0.307 0.000 1.149 118 K CB 0.121 32.762 32.500 0.236 0.000 1.668 118 K HN 0.552 nan 8.250 nan 0.000 0.314 119 L N 0.240 121.714 121.223 0.419 0.000 2.434 119 L HA 0.290 4.634 4.340 0.007 0.000 0.260 119 L C -0.067 176.951 176.870 0.247 0.000 0.983 119 L CA -0.971 54.038 54.840 0.281 0.000 0.820 119 L CB 2.515 44.776 42.059 0.337 0.000 1.361 119 L HN 0.160 nan 8.230 nan 0.000 0.410 120 T N 3.142 117.664 114.554 -0.053 0.000 2.870 120 T HA 0.159 4.513 4.350 0.007 0.000 0.300 120 T C -2.017 172.491 174.700 -0.321 0.000 0.989 120 T CA -0.465 61.524 62.100 -0.185 0.000 1.139 120 T CB 0.773 69.511 68.868 -0.218 0.000 0.920 120 T HN 0.410 nan 8.240 nan 0.000 0.537 121 P HA 0.259 nan 4.420 nan 0.000 0.248 121 P C -0.485 176.542 177.300 -0.454 0.000 1.708 121 P CA -0.080 62.518 63.100 -0.837 0.000 1.062 121 P CB 0.025 31.143 31.700 -0.969 0.000 1.562 122 L N 0.013 121.074 121.223 -0.271 0.000 2.343 122 L HA 0.370 4.714 4.340 0.007 0.000 0.275 122 L C 0.980 177.840 176.870 -0.017 0.000 1.056 122 L CA -0.857 53.860 54.840 -0.205 0.000 0.804 122 L CB 1.101 43.031 42.059 -0.215 0.000 1.203 122 L HN -0.269 nan 8.230 nan 0.000 0.440 123 K N 2.843 123.221 120.400 -0.037 0.000 3.000 123 K HA 0.047 4.371 4.320 0.007 0.000 0.265 123 K C -0.019 176.630 176.600 0.082 0.000 1.260 123 K CA -0.074 56.258 56.287 0.075 0.000 1.209 123 K CB -0.200 32.308 32.500 0.013 0.000 1.484 123 K HN 0.526 nan 8.250 nan 0.000 0.283 124 E N -1.390 118.885 120.200 0.125 0.000 2.449 124 E HA 0.305 4.659 4.350 0.007 0.000 0.254 124 E C -0.767 175.961 176.600 0.214 0.000 0.907 124 E CA -0.990 55.481 56.400 0.119 0.000 0.840 124 E CB 0.940 30.679 29.700 0.065 0.000 1.459 124 E HN -0.049 nan 8.360 nan 0.000 0.407 125 S N -0.397 115.384 115.700 0.135 0.000 2.601 125 S HA 0.599 5.073 4.470 0.007 0.000 0.271 125 S C -0.916 173.801 174.600 0.194 0.000 1.305 125 S CA -0.532 57.712 58.200 0.073 0.000 1.022 125 S CB -0.279 62.922 63.200 0.002 0.000 0.940 125 S HN 0.420 nan 8.310 nan 0.000 0.525 126 F N 1.067 120.995 119.950 -0.036 0.000 2.770 126 F HA 0.553 5.083 4.527 0.006 0.000 0.313 126 F C -1.172 174.633 175.800 0.008 0.000 1.154 126 F CA -1.380 56.611 58.000 -0.014 0.000 0.923 126 F CB 0.507 39.494 39.000 -0.022 0.000 1.301 126 F HN 0.315 nan 8.300 nan 0.000 0.449 127 N N 0.953 119.777 118.700 0.206 0.000 2.487 127 N HA 0.432 5.176 4.740 0.007 0.000 0.292 127 N C -1.982 173.711 175.510 0.304 0.000 1.108 127 N CA -0.300 52.819 53.050 0.116 0.000 0.956 127 N CB 1.550 40.101 38.487 0.107 0.000 1.176 127 N HN 0.813 nan 8.380 nan 0.000 0.484 128 Y N 0.364 120.684 120.300 0.034 0.000 2.265 128 Y HA 0.406 4.960 4.550 0.007 0.000 0.325 128 Y C 0.012 175.935 175.900 0.039 0.000 1.190 128 Y CA 0.091 58.250 58.100 0.099 0.000 1.224 128 Y CB 0.196 38.754 38.460 0.163 0.000 1.200 128 Y HN 0.844 nan 8.280 nan 0.000 0.421 129 G N 2.006 110.609 108.800 -0.329 0.000 2.795 129 G HA2 0.193 4.157 3.960 0.007 0.000 0.664 129 G HA3 0.193 4.157 3.960 0.007 0.000 0.664 129 G C -1.407 173.420 174.900 -0.120 0.000 1.381 129 G CA -0.485 44.440 45.100 -0.293 0.000 0.853 129 G HN 1.585 nan 8.290 nan 0.000 0.545 130 V N -3.209 116.648 119.914 -0.094 0.000 2.823 130 V HA 0.739 4.863 4.120 0.007 0.000 0.312 130 V C 0.787 176.856 176.094 -0.042 0.000 1.072 130 V CA -0.603 61.665 62.300 -0.053 0.000 0.937 130 V CB 1.201 32.999 31.823 -0.042 0.000 1.013 130 V HN 2.187 nan 8.190 nan 0.000 0.430 131 C N 3.905 123.188 119.300 -0.029 0.000 2.499 131 C HA 0.641 5.105 4.460 0.007 0.000 0.386 131 C C 1.862 176.842 174.990 -0.018 0.000 1.293 131 C CA 0.677 59.683 59.018 -0.020 0.000 1.884 131 C CB -0.155 27.575 27.740 -0.016 0.000 2.509 131 C HN 1.327 nan 8.230 nan 0.000 0.566 132 G N 3.559 112.350 108.800 -0.015 0.000 2.534 132 G HA2 -0.088 3.876 3.960 0.007 0.000 0.217 132 G HA3 -0.088 3.876 3.960 0.007 0.000 0.217 132 G C 1.063 175.957 174.900 -0.010 0.000 1.128 132 G CA 0.705 45.797 45.100 -0.013 0.000 0.784 132 G HN 0.869 nan 8.290 nan 0.000 0.542 133 D N -0.023 120.372 120.400 -0.009 0.000 2.216 133 D HA -0.051 4.593 4.640 0.007 0.000 0.208 133 D C 2.473 178.769 176.300 -0.008 0.000 0.960 133 D CA 1.193 55.189 54.000 -0.007 0.000 0.861 133 D CB -0.201 40.595 40.800 -0.006 0.000 0.985 133 D HN 0.509 nan 8.370 nan 0.000 0.493 134 C N -0.625 118.670 119.300 -0.010 0.000 3.038 134 C HA 0.428 4.891 4.460 0.007 0.000 0.279 134 C C 1.413 176.396 174.990 -0.011 0.000 1.276 134 C CA -0.448 58.564 59.018 -0.010 0.000 1.697 134 C CB -0.852 26.882 27.740 -0.011 0.000 2.032 134 C HN 0.206 nan 8.230 nan 0.000 0.636 135 M N 0.367 119.959 119.600 -0.012 0.000 2.545 135 M HA -0.248 4.236 4.480 0.007 0.000 0.192 135 M C -0.272 176.019 176.300 -0.015 0.000 0.512 135 M CA 1.162 56.453 55.300 -0.014 0.000 0.508 135 M CB -2.245 30.348 32.600 -0.012 0.000 1.844 135 M HN 0.710 nan 8.290 nan 0.000 0.756 136 Q N 0.494 120.284 119.800 -0.016 0.000 2.193 136 Q HA 0.659 5.003 4.340 0.007 0.000 0.246 136 Q C 0.357 176.344 176.000 -0.021 0.000 0.959 136 Q CA -0.838 54.955 55.803 -0.017 0.000 0.904 136 Q CB 2.152 30.881 28.738 -0.017 0.000 1.238 136 Q HN 0.372 nan 8.270 nan 0.000 0.469 137 V N -0.319 119.583 119.914 -0.020 0.000 2.715 137 V HA 0.199 4.323 4.120 0.007 0.000 0.299 137 V C -0.154 175.922 176.094 -0.029 0.000 1.054 137 V CA -0.885 61.401 62.300 -0.023 0.000 1.077 137 V CB 0.637 32.452 31.823 -0.013 0.000 0.972 137 V HN 0.612 nan 8.190 nan 0.000 0.484 138 N N 3.081 121.762 118.700 -0.032 0.000 2.475 138 N HA 0.192 4.935 4.740 0.007 0.000 0.267 138 N C 0.023 175.486 175.510 -0.079 0.000 1.169 138 N CA 0.122 53.147 53.050 -0.042 0.000 0.947 138 N CB 1.075 39.551 38.487 -0.017 0.000 1.061 138 N HN 0.877 nan 8.380 nan 0.000 0.466 139 T N 2.423 116.913 114.554 -0.106 0.000 2.743 139 T HA 0.339 4.693 4.350 0.007 0.000 0.293 139 T C 0.130 174.673 174.700 -0.261 0.000 0.945 139 T CA -0.214 61.790 62.100 -0.161 0.000 1.030 139 T CB 0.236 69.042 68.868 -0.104 0.000 0.912 139 T HN 0.423 nan 8.240 nan 0.000 0.483 140 C N 3.757 122.752 119.300 -0.507 0.000 2.779 140 C HA 0.907 5.371 4.460 0.007 0.000 0.314 140 C C 0.057 174.571 174.990 -0.793 0.000 1.231 140 C CA -1.032 57.562 59.018 -0.707 0.000 1.652 140 C CB 1.599 28.709 27.740 -1.050 0.000 2.198 140 C HN 1.060 nan 8.230 nan 0.000 0.483 141 R N 0.191 120.388 120.500 -0.505 0.000 2.710 141 R HA 0.612 4.956 4.340 0.007 0.000 0.270 141 R C -1.890 174.329 176.300 -0.136 0.000 1.021 141 R CA -0.557 55.399 56.100 -0.240 0.000 0.889 141 R CB 0.612 30.863 30.300 -0.081 0.000 1.243 141 R HN 0.431 nan 8.270 nan 0.000 0.464 142 F N 1.577 121.592 119.950 0.110 0.000 2.443 142 F HA 0.291 4.823 4.527 0.009 0.000 0.353 142 F C 1.308 177.118 175.800 0.016 0.000 1.101 142 F CA -0.274 57.767 58.000 0.069 0.000 1.226 142 F CB 1.087 40.115 39.000 0.048 0.000 1.140 142 F HN 0.394 nan 8.300 nan 0.000 0.557 143 L N 1.305 122.639 121.223 0.184 0.000 2.467 143 L HA 0.207 4.551 4.340 0.007 0.000 0.213 143 L C 0.278 177.200 176.870 0.086 0.000 1.053 143 L CA 0.254 55.155 54.840 0.102 0.000 0.847 143 L CB 0.167 42.259 42.059 0.056 0.000 1.075 143 L HN 0.681 nan 8.230 nan 0.000 0.479 144 S N -1.288 114.471 115.700 0.098 0.000 2.567 144 S HA 0.661 5.135 4.470 0.007 0.000 0.270 144 S C -1.083 173.520 174.600 0.004 0.000 1.152 144 S CA -0.731 57.490 58.200 0.035 0.000 0.835 144 S CB 2.453 65.667 63.200 0.023 0.000 1.115 144 S HN -0.221 nan 8.310 nan 0.000 0.459 145 V N 1.528 121.395 119.914 -0.078 0.000 2.612 145 V HA 0.608 4.732 4.120 0.007 0.000 0.301 145 V C -1.026 175.004 176.094 -0.108 0.000 1.059 145 V CA -0.432 61.767 62.300 -0.169 0.000 0.886 145 V CB 1.466 33.064 31.823 -0.374 0.000 1.007 145 V HN 0.999 nan 8.190 nan 0.000 0.426 146 E N 2.477 122.663 120.200 -0.022 0.000 2.317 146 E HA 0.810 5.164 4.350 0.007 0.000 0.270 146 E C 0.342 177.028 176.600 0.144 0.000 0.885 146 E CA -0.027 56.403 56.400 0.051 0.000 0.760 146 E CB 2.493 32.219 29.700 0.044 0.000 1.227 146 E HN 1.098 nan 8.360 nan 0.000 0.434 147 G N 1.416 110.323 108.800 0.178 0.000 2.484 147 G HA2 -0.168 3.796 3.960 0.007 0.000 0.225 147 G HA3 -0.168 3.796 3.960 0.007 0.000 0.225 147 G C -0.649 174.437 174.900 0.311 0.000 1.250 147 G CA -0.369 44.843 45.100 0.187 0.000 0.926 147 G HN 0.541 nan 8.290 nan 0.000 0.581 148 S N -0.340 115.449 115.700 0.148 0.000 2.542 148 S HA 0.978 5.452 4.470 0.007 0.000 0.293 148 S C 0.454 174.824 174.600 -0.382 0.000 1.089 148 S CA 0.630 58.801 58.200 -0.049 0.000 0.961 148 S CB 1.668 64.982 63.200 0.190 0.000 1.062 148 S HN 2.426 nan 8.310 nan 0.000 0.483 149 G N -0.193 108.079 108.800 -0.881 0.000 2.323 149 G HA2 0.477 4.441 3.960 0.007 0.000 0.291 149 G HA3 0.477 4.441 3.960 0.007 0.000 0.291 149 G C -2.160 172.351 174.900 -0.649 0.000 1.278 149 G CA -0.080 44.601 45.100 -0.698 0.000 0.860 149 G HN 1.099 nan 8.290 nan 0.000 0.504 150 V N -0.291 119.523 119.914 -0.166 0.000 2.777 150 V HA 0.737 4.861 4.120 0.007 0.000 0.306 150 V C -1.447 174.768 176.094 0.203 0.000 1.112 150 V CA -1.043 61.294 62.300 0.062 0.000 0.917 150 V CB 1.443 33.351 31.823 0.141 0.000 1.018 150 V HN 0.733 nan 8.190 nan 0.000 0.426 151 F N 5.988 126.181 119.950 0.405 0.000 2.410 151 F HA 0.613 5.143 4.527 0.006 0.000 0.348 151 F C 0.496 176.466 175.800 0.284 0.000 1.106 151 F CA -0.255 57.998 58.000 0.421 0.000 1.163 151 F CB 1.698 40.970 39.000 0.453 0.000 1.129 151 F HN 0.511 nan 8.300 nan 0.000 0.516 152 V N 1.109 121.250 119.914 0.378 0.000 2.581 152 V HA 0.870 4.994 4.120 0.007 0.000 0.303 152 V C -1.003 175.230 176.094 0.232 0.000 1.041 152 V CA -0.511 61.882 62.300 0.155 0.000 0.907 152 V CB 1.455 33.344 31.823 0.110 0.000 0.994 152 V HN 0.939 nan 8.190 nan 0.000 0.442 153 H N 0.153 119.356 119.070 0.222 0.000 3.037 153 H HA 0.587 5.147 4.556 0.006 0.000 0.336 153 H C -1.159 174.259 175.328 0.149 0.000 1.323 153 H CA -0.893 55.269 56.048 0.189 0.000 1.159 153 H CB 0.536 30.415 29.762 0.196 0.000 1.882 153 H HN 0.537 nan 8.280 nan 0.000 0.535 154 D N 0.786 121.363 120.400 0.294 0.000 2.548 154 D HA -0.029 4.615 4.640 0.007 0.000 0.231 154 D C 0.417 176.897 176.300 0.300 0.000 1.142 154 D CA 0.257 54.386 54.000 0.215 0.000 0.866 154 D CB 0.680 41.570 40.800 0.150 0.000 1.190 154 D HN 0.616 nan 8.370 nan 0.000 0.469 155 I N 2.433 123.125 120.570 0.203 0.000 2.668 155 I HA -0.109 4.065 4.170 0.007 0.000 0.285 155 I C 0.023 176.254 176.117 0.189 0.000 1.168 155 I CA -0.179 61.254 61.300 0.222 0.000 1.424 155 I CB 0.203 38.294 38.000 0.152 0.000 1.377 155 I HN 0.157 nan 8.210 nan 0.000 0.560 156 L N 8.272 129.633 121.223 0.230 0.000 2.385 156 L HA 0.118 4.462 4.340 0.007 0.000 0.285 156 L C 1.268 178.146 176.870 0.013 0.000 1.125 156 L CA -0.187 54.709 54.840 0.093 0.000 0.890 156 L CB 0.334 42.458 42.059 0.108 0.000 1.251 156 L HN 0.751 nan 8.230 nan 0.000 0.445 157 S N 1.123 116.822 115.700 -0.002 0.000 2.671 157 S HA 0.171 4.645 4.470 0.007 0.000 0.220 157 S C 0.427 174.982 174.600 -0.075 0.000 0.951 157 S CA -0.290 57.892 58.200 -0.031 0.000 0.932 157 S CB 0.016 63.217 63.200 0.001 0.000 0.777 157 S HN 0.561 nan 8.310 nan 0.000 0.508 158 K N 0.766 121.107 120.400 -0.098 0.000 2.482 158 K HA 0.358 4.682 4.320 0.007 0.000 0.257 158 K C -0.619 175.896 176.600 -0.142 0.000 0.969 158 K CA -0.777 55.447 56.287 -0.105 0.000 0.842 158 K CB 1.585 34.041 32.500 -0.074 0.000 1.359 158 K HN 0.186 nan 8.250 nan 0.000 0.441 159 Q N 0.570 120.294 119.800 -0.128 0.000 2.432 159 Q HA 0.119 4.463 4.340 0.007 0.000 0.264 159 Q C -0.550 175.386 176.000 -0.105 0.000 1.035 159 Q CA 0.453 56.182 55.803 -0.122 0.000 0.908 159 Q CB 0.591 29.285 28.738 -0.074 0.000 1.280 159 Q HN 0.387 nan 8.270 nan 0.000 0.455 160 T N 2.730 117.235 114.554 -0.081 0.000 2.881 160 T HA 0.356 4.710 4.350 0.007 0.000 0.291 160 T C -2.463 172.187 174.700 -0.083 0.000 0.990 160 T CA -1.420 60.578 62.100 -0.170 0.000 0.976 160 T CB 1.352 69.968 68.868 -0.418 0.000 0.970 160 T HN 0.352 nan 8.240 nan 0.000 0.438 161 P HA 0.176 nan 4.420 nan 0.000 0.263 161 P C 0.726 178.031 177.300 0.008 0.000 1.195 161 P CA -0.016 63.064 63.100 -0.033 0.000 0.762 161 P CB 0.621 32.290 31.700 -0.052 0.000 0.799 162 E N 2.412 122.687 120.200 0.125 0.000 2.208 162 E HA -0.287 4.067 4.350 0.007 0.000 0.202 162 E C 1.771 178.460 176.600 0.149 0.000 1.014 162 E CA 1.799 58.332 56.400 0.222 0.000 0.819 162 E CB -0.247 29.545 29.700 0.154 0.000 0.735 162 E HN 0.575 nan 8.360 nan 0.000 0.469 163 A N 0.230 123.079 122.820 0.048 0.000 2.067 163 A HA -0.081 4.243 4.320 0.007 0.000 0.217 163 A C 1.942 179.509 177.584 -0.029 0.000 1.156 163 A CA 0.686 52.733 52.037 0.016 0.000 0.683 163 A CB -0.060 18.940 19.000 0.000 0.000 0.808 163 A HN 0.105 nan 8.150 nan 0.000 0.455 164 M N -0.886 118.652 119.600 -0.103 0.000 2.296 164 M HA 0.101 4.585 4.480 0.007 0.000 0.265 164 M C -0.212 175.940 176.300 -0.246 0.000 1.064 164 M CA 0.389 55.568 55.300 -0.202 0.000 1.109 164 M CB -1.145 31.269 32.600 -0.311 0.000 1.396 164 M HN 0.305 nan 8.290 nan 0.000 0.430 165 F N -0.341 119.556 119.950 -0.088 0.000 2.484 165 F HA 0.032 4.561 4.527 0.004 0.000 0.360 165 F C 1.541 177.212 175.800 -0.216 0.000 1.101 165 F CA -0.020 57.889 58.000 -0.152 0.000 1.251 165 F CB 0.305 39.256 39.000 -0.082 0.000 1.132 165 F HN -0.262 nan 8.300 nan 0.000 0.570 166 V N 4.543 124.340 119.914 -0.195 0.000 2.809 166 V HA 0.010 4.134 4.120 0.007 0.000 0.256 166 V C 0.275 176.197 176.094 -0.286 0.000 1.080 166 V CA 1.048 63.135 62.300 -0.355 0.000 1.102 166 V CB 0.016 31.322 31.823 -0.862 0.000 0.705 166 V HN 0.474 nan 8.190 nan 0.000 0.475 167 V N 0.079 119.864 119.914 -0.215 0.000 3.040 167 V HA 0.397 4.521 4.120 0.007 0.000 0.312 167 V C -0.147 175.914 176.094 -0.055 0.000 1.115 167 V CA -1.172 61.023 62.300 -0.175 0.000 0.998 167 V CB 2.119 33.763 31.823 -0.299 0.000 1.042 167 V HN 0.256 nan 8.190 nan 0.000 0.433 168 K N 4.651 125.031 120.400 -0.032 0.000 2.336 168 K HA 0.303 4.626 4.320 0.007 0.000 0.290 168 K C -2.439 174.120 176.600 -0.068 0.000 1.067 168 K CA -1.311 54.960 56.287 -0.027 0.000 0.962 168 K CB 0.731 33.228 32.500 -0.006 0.000 1.008 168 K HN 0.366 nan 8.250 nan 0.000 0.467 169 P HA -0.011 nan 4.420 nan 0.000 0.271 169 P C 0.430 177.602 177.300 -0.214 0.000 1.220 169 P CA -0.286 62.638 63.100 -0.293 0.000 0.768 169 P CB 1.134 32.489 31.700 -0.575 0.000 0.848 170 V N 3.229 123.031 119.914 -0.188 0.000 2.649 170 V HA 0.032 4.155 4.120 0.007 0.000 0.248 170 V C 0.972 176.933 176.094 -0.222 0.000 1.054 170 V CA 1.566 63.762 62.300 -0.172 0.000 1.073 170 V CB -0.928 30.810 31.823 -0.141 0.000 0.699 170 V HN 0.632 nan 8.190 nan 0.000 0.463 171 M N -2.252 117.138 119.600 -0.350 0.000 2.956 171 M HA 0.542 5.026 4.480 0.007 0.000 0.272 171 M C -1.739 174.203 176.300 -0.596 0.000 1.132 171 M CA -0.693 54.409 55.300 -0.330 0.000 0.805 171 M CB 2.180 34.699 32.600 -0.135 0.000 1.639 171 M HN -0.149 nan 8.290 nan 0.000 0.520 172 H N 0.132 119.023 119.070 -0.298 0.000 2.856 172 H HA 0.671 5.230 4.556 0.005 0.000 0.355 172 H C -0.937 174.296 175.328 -0.159 0.000 1.079 172 H CA -0.535 55.298 56.048 -0.358 0.000 1.240 172 H CB 2.201 31.344 29.762 -1.032 0.000 1.701 172 H HN 0.996 nan 8.280 nan 0.000 0.527 173 A N 2.698 125.560 122.820 0.070 0.000 2.445 173 A HA 0.398 4.722 4.320 0.007 0.000 0.242 173 A C 0.068 177.821 177.584 0.282 0.000 1.075 173 A CA -0.163 51.976 52.037 0.170 0.000 0.777 173 A CB 0.274 19.393 19.000 0.198 0.000 1.013 173 A HN 0.346 nan 8.150 nan 0.000 0.493 174 V N 2.014 122.113 119.914 0.309 0.000 2.656 174 V HA 0.460 4.584 4.120 0.007 0.000 0.307 174 V C -1.187 175.038 176.094 0.218 0.000 1.051 174 V CA -0.334 62.149 62.300 0.306 0.000 0.893 174 V CB 1.680 33.650 31.823 0.244 0.000 0.999 174 V HN 0.811 nan 8.190 nan 0.000 0.426 175 Y N 3.439 123.734 120.300 -0.008 0.000 2.329 175 Y HA 0.639 5.192 4.550 0.006 0.000 0.328 175 Y C 0.090 175.923 175.900 -0.112 0.000 0.992 175 Y CA -0.441 57.523 58.100 -0.227 0.000 1.151 175 Y CB 1.922 40.153 38.460 -0.381 0.000 1.150 175 Y HN 0.771 nan 8.280 nan 0.000 0.450 176 T N 2.293 116.473 114.554 -0.622 0.000 2.912 176 T HA 0.910 5.264 4.350 0.007 0.000 0.288 176 T C 0.240 174.643 174.700 -0.494 0.000 1.030 176 T CA -0.002 61.883 62.100 -0.359 0.000 1.020 176 T CB 1.496 70.270 68.868 -0.157 0.000 1.056 176 T HN 1.647 nan 8.240 nan 0.000 0.480 177 G N 1.326 109.995 108.800 -0.218 0.000 2.582 177 G HA2 0.047 4.011 3.960 0.007 0.000 0.222 177 G HA3 0.047 4.011 3.960 0.007 0.000 0.222 177 G C -0.292 174.608 174.900 0.000 0.000 1.311 177 G CA -0.469 44.552 45.100 -0.132 0.000 0.915 177 G HN 1.060 nan 8.290 nan 0.000 0.528 178 T N 0.809 115.390 114.554 0.045 0.000 2.899 178 T HA 0.448 4.802 4.350 0.007 0.000 0.295 178 T C 2.177 177.005 174.700 0.213 0.000 1.033 178 T CA 0.820 62.983 62.100 0.105 0.000 1.084 178 T CB 1.058 69.963 68.868 0.063 0.000 0.979 178 T HN 1.404 nan 8.240 nan 0.000 0.532 179 T N 0.448 115.096 114.554 0.157 0.000 2.822 179 T HA -0.210 4.144 4.350 0.007 0.000 0.270 179 T C 1.803 176.554 174.700 0.086 0.000 1.064 179 T CA 1.131 63.284 62.100 0.089 0.000 1.131 179 T CB -0.141 68.724 68.868 -0.003 0.000 0.858 179 T HN 0.458 nan 8.240 nan 0.000 0.483 180 Q N 1.921 121.770 119.800 0.082 0.000 2.008 180 Q HA 0.157 4.501 4.340 0.007 0.000 0.196 180 Q C 1.368 177.426 176.000 0.097 0.000 0.973 180 Q CA 1.224 57.064 55.803 0.063 0.000 0.826 180 Q CB -0.102 28.659 28.738 0.040 0.000 0.894 180 Q HN 0.551 nan 8.270 nan 0.000 0.439 181 N N 0.190 118.948 118.700 0.096 0.000 2.635 181 N HA 0.316 5.060 4.740 0.007 0.000 0.307 181 N C -0.676 174.868 175.510 0.056 0.000 1.433 181 N CA 0.022 53.119 53.050 0.077 0.000 0.973 181 N CB 0.512 39.026 38.487 0.044 0.000 1.304 181 N HN 0.290 nan 8.380 nan 0.000 0.507 182 G N -0.874 107.980 108.800 0.089 0.000 2.782 182 G HA2 0.251 4.215 3.960 0.007 0.000 0.201 182 G HA3 0.251 4.215 3.960 0.007 0.000 0.201 182 G C -1.205 173.607 174.900 -0.147 0.000 1.374 182 G CA -0.223 44.760 45.100 -0.195 0.000 1.039 182 G HN 0.416 nan 8.290 nan 0.000 0.576 183 H N -1.761 116.913 119.070 -0.659 0.000 3.140 183 H HA 0.257 4.817 4.556 0.006 0.000 0.336 183 H C -1.921 173.229 175.328 -0.297 0.000 1.142 183 H CA -0.535 55.356 56.048 -0.262 0.000 1.308 183 H CB 1.496 31.161 29.762 -0.162 0.000 1.970 183 H HN 0.388 nan 8.280 nan 0.000 0.521 184 Y N 3.707 123.766 120.300 -0.401 0.000 2.419 184 Y HA 0.504 5.057 4.550 0.006 0.000 0.328 184 Y C 0.447 176.104 175.900 -0.406 0.000 1.162 184 Y CA -0.281 57.696 58.100 -0.206 0.000 1.174 184 Y CB 1.768 40.275 38.460 0.077 0.000 1.228 184 Y HN 0.501 nan 8.280 nan 0.000 0.473 185 M N 0.780 120.385 119.600 0.008 0.000 3.213 185 M HA 0.601 5.085 4.480 0.007 0.000 0.278 185 M C -1.849 174.458 176.300 0.012 0.000 1.332 185 M CA -1.024 54.248 55.300 -0.046 0.000 0.810 185 M CB 2.516 35.091 32.600 -0.040 0.000 1.676 185 M HN 0.163 nan 8.290 nan 0.000 0.463 186 V N 0.692 120.561 119.914 -0.075 0.000 2.569 186 V HA 0.287 4.411 4.120 0.007 0.000 0.301 186 V C -1.587 174.460 176.094 -0.078 0.000 1.044 186 V CA -0.737 61.496 62.300 -0.111 0.000 0.874 186 V CB 1.909 33.513 31.823 -0.365 0.000 1.002 186 V HN 0.679 nan 8.190 nan 0.000 0.424 187 D N 3.226 123.633 120.400 0.013 0.000 2.359 187 D HA 0.151 4.795 4.640 0.007 0.000 0.250 187 D C -0.101 176.182 176.300 -0.028 0.000 1.264 187 D CA 0.192 54.217 54.000 0.042 0.000 0.911 187 D CB 0.616 41.506 40.800 0.150 0.000 1.056 187 D HN 0.499 nan 8.370 nan 0.000 0.499 188 D N 4.199 124.560 120.400 -0.064 0.000 2.453 188 D HA 0.009 4.653 4.640 0.007 0.000 0.223 188 D C 1.099 177.331 176.300 -0.114 0.000 1.183 188 D CA -0.420 53.539 54.000 -0.068 0.000 0.933 188 D CB 0.406 41.176 40.800 -0.050 0.000 1.038 188 D HN 0.205 nan 8.370 nan 0.000 0.513 189 I N 2.718 123.238 120.570 -0.083 0.000 2.353 189 I HA -0.154 4.020 4.170 0.007 0.000 0.248 189 I C 2.079 178.136 176.117 -0.101 0.000 1.119 189 I CA 0.753 62.016 61.300 -0.062 0.000 1.417 189 I CB -0.694 37.277 38.000 -0.048 0.000 1.078 189 I HN 0.576 nan 8.210 nan 0.000 0.421 190 E N 0.556 120.669 120.200 -0.146 0.000 2.204 190 E HA -0.233 4.121 4.350 0.007 0.000 0.194 190 E C 1.801 178.233 176.600 -0.280 0.000 0.989 190 E CA 1.297 57.577 56.400 -0.200 0.000 0.824 190 E CB -0.053 29.504 29.700 -0.238 0.000 0.756 190 E HN 0.578 nan 8.360 nan 0.000 0.477 191 H N -1.393 117.537 119.070 -0.233 0.000 2.486 191 H HA 0.212 4.773 4.556 0.008 0.000 0.287 191 H C 1.132 176.275 175.328 -0.308 0.000 1.010 191 H CA 0.865 56.719 56.048 -0.322 0.000 1.324 191 H CB 1.170 30.544 29.762 -0.646 0.000 1.446 191 H HN 0.360 nan 8.280 nan 0.000 0.537 192 G N -0.684 107.996 108.800 -0.200 0.000 2.163 192 G HA2 -0.220 3.744 3.960 0.007 0.000 0.213 192 G HA3 -0.220 3.744 3.960 0.007 0.000 0.213 192 G C -0.397 174.521 174.900 0.031 0.000 0.991 192 G CA 0.174 45.248 45.100 -0.044 0.000 0.653 192 G HN 0.488 nan 8.290 nan 0.000 0.518 193 Y N -2.318 118.038 120.300 0.094 0.000 2.644 193 Y HA 0.776 5.331 4.550 0.007 0.000 0.338 193 Y C 0.145 176.070 175.900 0.040 0.000 1.119 193 Y CA -1.998 56.137 58.100 0.059 0.000 1.060 193 Y CB 0.584 39.068 38.460 0.039 0.000 1.294 193 Y HN 0.572 nan 8.280 nan 0.000 0.472 194 C N 2.216 121.675 119.300 0.265 0.000 2.307 194 C HA 0.790 5.254 4.460 0.007 0.000 0.340 194 C C -0.293 174.786 174.990 0.148 0.000 1.275 194 C CA -0.383 58.727 59.018 0.153 0.000 1.811 194 C CB -0.585 27.221 27.740 0.111 0.000 2.372 194 C HN 0.643 nan 8.230 nan 0.000 0.531 195 V N 6.489 126.416 119.914 0.022 0.000 2.432 195 V HA 0.365 4.489 4.120 0.007 0.000 0.275 195 V C -0.139 175.915 176.094 -0.067 0.000 1.043 195 V CA 0.236 62.501 62.300 -0.059 0.000 0.925 195 V CB 1.394 33.045 31.823 -0.285 0.000 0.985 195 V HN 0.895 nan 8.190 nan 0.000 0.466 196 D N 3.870 124.261 120.400 -0.014 0.000 2.358 196 D HA 0.539 5.183 4.640 0.007 0.000 0.253 196 D C 0.498 176.824 176.300 0.043 0.000 1.288 196 D CA 0.881 54.901 54.000 0.032 0.000 0.950 196 D CB 1.059 41.911 40.800 0.088 0.000 1.197 196 D HN 0.811 nan 8.370 nan 0.000 0.550 197 G N 3.458 112.276 108.800 0.031 0.000 2.531 197 G HA2 -0.318 3.646 3.960 0.007 0.000 0.274 197 G HA3 -0.318 3.646 3.960 0.007 0.000 0.274 197 G C 0.883 175.784 174.900 0.002 0.000 1.159 197 G CA 0.410 45.522 45.100 0.020 0.000 0.969 197 G HN 0.512 nan 8.290 nan 0.000 0.554 198 M N 2.392 121.990 119.600 -0.003 0.000 2.568 198 M HA 0.325 4.808 4.480 0.007 0.000 0.226 198 M C 1.239 177.523 176.300 -0.026 0.000 1.148 198 M CA 0.777 56.070 55.300 -0.011 0.000 1.007 198 M CB 0.065 32.656 32.600 -0.015 0.000 1.651 198 M HN 0.697 nan 8.290 nan 0.000 0.488 199 G N 0.485 109.271 108.800 -0.023 0.000 2.597 199 G HA2 0.779 4.743 3.960 0.007 0.000 0.317 199 G HA3 0.779 4.743 3.960 0.007 0.000 0.317 199 G C -1.052 173.815 174.900 -0.054 0.000 1.230 199 G CA -0.598 44.479 45.100 -0.039 0.000 0.996 199 G HN 0.144 nan 8.290 nan 0.000 0.490 200 I N -0.001 120.524 120.570 -0.076 0.000 2.569 200 I HA 0.482 4.656 4.170 0.007 0.000 0.296 200 I C -0.217 175.883 176.117 -0.030 0.000 1.028 200 I CA -0.622 60.617 61.300 -0.102 0.000 1.082 200 I CB 2.367 40.228 38.000 -0.232 0.000 1.264 200 I HN 0.311 nan 8.210 nan 0.000 0.429 201 K N 5.603 126.019 120.400 0.027 0.000 2.522 201 K HA 0.522 4.846 4.320 0.007 0.000 0.275 201 K C -2.754 173.899 176.600 0.088 0.000 1.006 201 K CA -1.622 54.693 56.287 0.047 0.000 0.890 201 K CB 2.361 34.891 32.500 0.050 0.000 1.475 201 K HN 0.242 nan 8.250 nan 0.000 0.441 202 P HA 0.120 nan 4.420 nan 0.000 0.274 202 P C -0.297 177.064 177.300 0.101 0.000 1.231 202 P CA -0.346 62.809 63.100 0.093 0.000 0.790 202 P CB 0.479 32.218 31.700 0.065 0.000 0.951 203 L N 2.096 123.387 121.223 0.113 0.000 2.615 203 L HA -0.087 4.257 4.340 0.007 0.000 0.284 203 L C 2.059 178.990 176.870 0.102 0.000 1.237 203 L CA 0.516 55.428 54.840 0.120 0.000 0.905 203 L CB -0.152 41.980 42.059 0.123 0.000 1.149 203 L HN 0.506 nan 8.230 nan 0.000 0.499 204 K N 2.373 122.843 120.400 0.118 0.000 2.228 204 K HA -0.066 4.258 4.320 0.007 0.000 0.202 204 K C 0.893 177.499 176.600 0.010 0.000 1.051 204 K CA 0.615 56.941 56.287 0.064 0.000 0.960 204 K CB 0.160 32.702 32.500 0.069 0.000 0.743 204 K HN 0.542 nan 8.250 nan 0.000 0.458 205 K N -0.546 119.893 120.400 0.064 0.000 3.548 205 K HA -0.250 4.074 4.320 0.007 0.000 0.310 205 K C 0.134 176.470 176.600 -0.440 0.000 1.282 205 K CA 1.662 57.928 56.287 -0.035 0.000 1.008 205 K CB -0.770 31.731 32.500 0.001 0.000 1.265 205 K HN 0.384 nan 8.250 nan 0.000 0.430 206 R N -1.756 118.395 120.500 -0.582 0.000 2.906 206 R HA 0.630 4.974 4.340 0.007 0.000 0.258 206 R C 0.018 175.966 176.300 -0.586 0.000 1.156 206 R CA -0.447 55.239 56.100 -0.689 0.000 0.996 206 R CB 0.967 31.088 30.300 -0.297 0.000 1.259 206 R HN 0.081 nan 8.270 nan 0.000 0.462 207 C N -0.387 118.737 119.300 -0.292 0.000 4.549 207 C HA -0.102 4.362 4.460 0.007 0.000 0.290 207 C C -0.869 174.240 174.990 0.198 0.000 1.328 207 C CA 0.224 59.228 59.018 -0.024 0.000 2.002 207 C CB -2.695 25.048 27.740 0.005 0.000 1.238 207 C HN 0.522 nan 8.230 nan 0.000 0.780 208 Y N 0.650 121.029 120.300 0.132 0.000 2.327 208 Y HA 0.427 4.980 4.550 0.005 0.000 0.336 208 Y C 1.622 177.693 175.900 0.285 0.000 1.035 208 Y CA 0.120 58.339 58.100 0.197 0.000 1.165 208 Y CB 1.034 39.582 38.460 0.147 0.000 1.181 208 Y HN 0.507 nan 8.280 nan 0.000 0.494 209 T N -2.146 112.603 114.554 0.324 0.000 3.054 209 T HA 0.273 4.627 4.350 0.007 0.000 0.255 209 T C 0.345 174.830 174.700 -0.359 0.000 1.035 209 T CA 0.307 62.434 62.100 0.046 0.000 0.941 209 T CB -0.095 68.857 68.868 0.140 0.000 1.026 209 T HN 0.459 nan 8.240 nan 0.000 0.533 210 S N -0.052 115.530 115.700 -0.197 0.000 2.625 210 S HA 0.680 5.154 4.470 0.007 0.000 0.271 210 S C -1.389 173.339 174.600 0.214 0.000 1.161 210 S CA -0.681 57.417 58.200 -0.171 0.000 0.820 210 S CB 1.936 65.124 63.200 -0.020 0.000 1.137 210 S HN 0.089 nan 8.310 nan 0.000 0.470 211 T N 1.792 116.518 114.554 0.287 0.000 3.170 211 T HA 0.437 4.791 4.350 0.007 0.000 0.315 211 T C -1.165 173.654 174.700 0.198 0.000 0.967 211 T CA -0.385 61.796 62.100 0.136 0.000 1.024 211 T CB 0.826 69.912 68.868 0.364 0.000 1.018 211 T HN 0.741 nan 8.240 nan 0.000 0.449 212 L N 5.473 126.657 121.223 -0.065 0.000 2.309 212 L HA 0.877 5.221 4.340 0.007 0.000 0.282 212 L C -1.185 175.706 176.870 0.035 0.000 1.036 212 L CA -0.777 54.040 54.840 -0.039 0.000 0.806 212 L CB 0.491 42.425 42.059 -0.209 0.000 1.220 212 L HN 0.662 nan 8.230 nan 0.000 0.429 213 F N 4.254 124.243 119.950 0.064 0.000 2.576 213 F HA 0.745 5.275 4.527 0.006 0.000 0.313 213 F C -1.331 174.534 175.800 0.108 0.000 1.078 213 F CA -1.142 56.884 58.000 0.045 0.000 0.921 213 F CB 1.128 40.169 39.000 0.070 0.000 1.232 213 F HN 0.024 nan 8.300 nan 0.000 0.459 214 I N 2.615 123.307 120.570 0.204 0.000 2.466 214 I HA 0.275 4.449 4.170 0.007 0.000 0.289 214 I C -0.370 175.856 176.117 0.181 0.000 1.026 214 I CA -0.861 60.528 61.300 0.147 0.000 1.078 214 I CB 1.125 39.160 38.000 0.059 0.000 1.249 214 I HN 0.899 nan 8.210 nan 0.000 0.429 215 N N 3.320 122.133 118.700 0.188 0.000 2.727 215 N HA -0.192 4.552 4.740 0.007 0.000 0.249 215 N C 0.116 175.718 175.510 0.154 0.000 1.048 215 N CA 0.933 54.075 53.050 0.154 0.000 0.714 215 N CB -0.365 38.181 38.487 0.099 0.000 0.959 215 N HN 0.799 nan 8.380 nan 0.000 0.544 216 A N 0.352 123.310 122.820 0.231 0.000 2.483 216 A HA 0.403 4.727 4.320 0.007 0.000 0.238 216 A C 1.037 178.654 177.584 0.055 0.000 1.070 216 A CA 0.270 52.378 52.037 0.118 0.000 0.770 216 A CB 0.333 19.351 19.000 0.029 0.000 1.008 216 A HN 0.468 nan 8.150 nan 0.000 0.497 217 N N 1.360 120.066 118.700 0.010 0.000 2.622 217 N HA 0.164 4.908 4.740 0.007 0.000 0.293 217 N C -1.298 174.203 175.510 -0.015 0.000 1.788 217 N CA -0.186 52.868 53.050 0.006 0.000 0.860 217 N CB 0.507 39.005 38.487 0.019 0.000 1.388 217 N HN 0.266 nan 8.380 nan 0.000 0.496 218 V N 1.753 121.640 119.914 -0.045 0.000 2.555 218 V HA 0.381 4.505 4.120 0.007 0.000 0.286 218 V C 0.287 176.363 176.094 -0.030 0.000 1.044 218 V CA 0.076 62.344 62.300 -0.053 0.000 1.026 218 V CB 1.126 32.885 31.823 -0.107 0.000 0.981 218 V HN 0.251 nan 8.190 nan 0.000 0.480 219 M N 5.719 125.310 119.600 -0.016 0.000 2.078 219 M HA 0.497 4.981 4.480 0.007 0.000 0.320 219 M C -0.076 176.226 176.300 0.004 0.000 0.969 219 M CA -0.213 55.087 55.300 -0.000 0.000 0.929 219 M CB 1.077 33.678 32.600 0.003 0.000 1.504 219 M HN 0.940 nan 8.290 nan 0.000 0.419 220 T N 0.000 114.565 114.554 0.018 0.000 3.816 220 T HA 0.000 4.354 4.350 0.007 0.000 0.228 220 T CA 0.000 62.116 62.100 0.027 0.000 1.349 220 T CB 0.000 68.884 68.868 0.027 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658