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 3lup_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKLALITDT SAYLPEAIEN HEDVYVLDIP IIIDGKTYIE GQNLTLDQYY DATA SEQUENCE DKLAASKELP KTSQPSLAEL DDLLCQLEKE GYTHVLGLFI AAGISGFWQN DATA SEQUENCE IQFLIEEHPN LTIAFPDTKI TSAPQGNLVR NALXCSREGX DFDVIVNKIQ DATA SEQUENCE SQIEKIEGFI VVNDLNHLVK GGRLSNGSAI IGNLLSIKPV LHFNEEGKIV DATA SEQUENCE VYEKVRTEKK ALKRLAEIVK EXTADGEYDI AIIHSRAQDK AEQLYNLLAK DATA SEQUENCE AGLKDDLEIV SFGGVIATHL GEGAVAFGIT PKN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.619 177.584 0.058 0.000 1.274 0 A CA 0.000 52.057 52.037 0.034 0.000 0.836 0 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 L N 3.617 125.029 121.223 0.315 0.000 2.295 3 L HA 0.843 5.182 4.340 -0.001 0.000 0.285 3 L C -0.842 176.296 176.870 0.447 0.000 1.035 3 L CA 0.027 55.081 54.840 0.355 0.000 0.806 3 L CB 1.544 43.754 42.059 0.250 0.000 1.214 3 L HN 0.677 nan 8.230 nan 0.000 0.426 4 A N 5.270 128.256 122.820 0.277 0.000 2.312 4 A HA 0.762 5.082 4.320 -0.001 0.000 0.328 4 A C -1.201 176.459 177.584 0.126 0.000 1.158 4 A CA -0.549 51.528 52.037 0.066 0.000 0.821 4 A CB 0.876 19.586 19.000 -0.484 0.000 1.170 4 A HN 0.687 nan 8.150 nan 0.000 0.490 5 L N 2.155 123.477 121.223 0.165 0.000 2.325 5 L HA 0.535 4.875 4.340 -0.001 0.000 0.281 5 L C -1.073 175.881 176.870 0.140 0.000 1.004 5 L CA 0.063 54.970 54.840 0.112 0.000 0.823 5 L CB 1.496 43.580 42.059 0.042 0.000 1.236 5 L HN 0.592 nan 8.230 nan 0.000 0.415 6 I N 2.767 123.380 120.570 0.072 0.000 2.474 6 I HA 0.706 4.875 4.170 -0.001 0.000 0.294 6 I C 0.266 176.253 176.117 -0.216 0.000 1.005 6 I CA -0.018 61.329 61.300 0.078 0.000 1.113 6 I CB 2.104 40.248 38.000 0.240 0.000 1.289 6 I HN 0.522 nan 8.210 nan 0.000 0.436 7 T N 2.764 117.310 114.554 -0.013 0.000 2.681 7 T HA 0.633 4.982 4.350 -0.001 0.000 0.296 7 T C -1.926 172.942 174.700 0.280 0.000 1.157 7 T CA -0.544 61.531 62.100 -0.042 0.000 1.025 7 T CB 1.308 70.145 68.868 -0.051 0.000 1.441 7 T HN 0.705 nan 8.240 nan 0.000 0.504 8 D N -1.197 119.357 120.400 0.257 0.000 2.497 8 D HA 0.385 5.025 4.640 -0.001 0.000 0.243 8 D C 1.092 177.440 176.300 0.079 0.000 1.039 8 D CA -0.137 53.967 54.000 0.174 0.000 1.052 8 D CB 0.652 41.536 40.800 0.142 0.000 1.344 8 D HN 0.531 nan 8.370 nan 0.000 0.553 9 T N -3.133 111.441 114.554 0.033 0.000 3.163 9 T HA -0.092 4.258 4.350 -0.001 0.000 0.260 9 T C 1.544 176.260 174.700 0.027 0.000 1.156 9 T CA 0.874 62.983 62.100 0.014 0.000 1.072 9 T CB -0.661 68.204 68.868 -0.005 0.000 0.937 9 T HN 0.422 nan 8.240 nan 0.000 0.528 10 S N 1.052 116.778 115.700 0.044 0.000 2.489 10 S HA 0.400 4.870 4.470 -0.001 0.000 0.228 10 S C 1.147 175.806 174.600 0.099 0.000 0.995 10 S CA -0.064 58.178 58.200 0.071 0.000 0.934 10 S CB -0.541 62.697 63.200 0.063 0.000 0.771 10 S HN 0.781 nan 8.310 nan 0.000 0.522 11 A N 1.273 124.140 122.820 0.078 0.000 2.450 11 A HA 0.453 4.772 4.320 -0.001 0.000 0.255 11 A C -0.622 177.015 177.584 0.088 0.000 1.096 11 A CA -0.388 51.695 52.037 0.077 0.000 0.778 11 A CB -0.302 18.723 19.000 0.041 0.000 1.031 11 A HN 0.606 nan 8.150 nan 0.000 0.494 12 Y N 3.605 123.908 120.300 0.006 0.000 2.454 12 Y HA 0.477 5.027 4.550 -0.001 0.000 0.345 12 Y C -0.386 175.507 175.900 -0.011 0.000 0.970 12 Y CA -0.368 57.728 58.100 -0.007 0.000 1.204 12 Y CB 0.486 38.931 38.460 -0.025 0.000 1.122 12 Y HN 0.549 nan 8.280 nan 0.000 0.514 13 L N 9.270 130.321 121.223 -0.288 0.000 2.290 13 L HA 0.345 4.685 4.340 -0.001 0.000 0.284 13 L C -1.894 174.891 176.870 -0.142 0.000 1.078 13 L CA -2.097 52.650 54.840 -0.154 0.000 0.815 13 L CB 0.449 42.419 42.059 -0.147 0.000 1.162 13 L HN 0.565 nan 8.230 nan 0.000 0.435 14 P HA -0.016 nan 4.420 nan 0.000 0.267 14 P C 0.821 178.118 177.300 -0.005 0.000 1.195 14 P CA 0.297 63.423 63.100 0.044 0.000 0.773 14 P CB 0.584 32.308 31.700 0.040 0.000 0.837 15 E N 1.624 121.835 120.200 0.019 0.000 2.085 15 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 15 E C 2.094 178.696 176.600 0.003 0.000 0.994 15 E CA 2.004 58.406 56.400 0.002 0.000 0.801 15 E CB -1.436 28.276 29.700 0.021 0.000 0.743 15 E HN 0.563 nan 8.360 nan 0.000 0.453 16 A N -0.236 122.593 122.820 0.015 0.000 2.019 16 A HA 0.085 4.405 4.320 -0.001 0.000 0.219 16 A C 2.194 179.801 177.584 0.038 0.000 1.164 16 A CA 1.628 53.680 52.037 0.025 0.000 0.644 16 A CB -0.093 18.924 19.000 0.027 0.000 0.805 16 A HN 0.439 nan 8.150 nan 0.000 0.449 17 I N -0.604 119.977 120.570 0.018 0.000 3.228 17 I HA 0.069 4.239 4.170 -0.001 0.000 0.279 17 I C 2.590 178.717 176.117 0.017 0.000 1.221 17 I CA 0.659 61.968 61.300 0.016 0.000 1.458 17 I CB -1.360 36.621 38.000 -0.031 0.000 1.105 17 I HN 0.527 nan 8.210 nan 0.000 0.445 18 E N 1.655 121.845 120.200 -0.017 0.000 2.144 18 E HA -0.308 4.042 4.350 -0.001 0.000 0.243 18 E C 1.492 178.080 176.600 -0.020 0.000 1.043 18 E CA 2.383 58.760 56.400 -0.039 0.000 0.952 18 E CB -1.313 28.357 29.700 -0.050 0.000 0.849 18 E HN 0.507 nan 8.360 nan 0.000 0.522 19 N N 0.460 119.154 118.700 -0.010 0.000 2.346 19 N HA 0.053 4.793 4.740 -0.001 0.000 0.225 19 N C -0.128 175.372 175.510 -0.017 0.000 1.144 19 N CA 0.050 53.085 53.050 -0.024 0.000 0.837 19 N CB -0.214 38.254 38.487 -0.032 0.000 1.069 19 N HN 0.597 nan 8.380 nan 0.000 0.487 20 H N 1.598 120.624 119.070 -0.073 0.000 2.815 20 H HA -0.023 4.532 4.556 -0.001 0.000 0.350 20 H C 1.031 176.299 175.328 -0.101 0.000 1.080 20 H CA 0.713 56.724 56.048 -0.062 0.000 1.433 20 H CB 1.118 30.855 29.762 -0.043 0.000 1.432 20 H HN 0.374 nan 8.280 nan 0.000 0.592 21 E N 2.264 122.310 120.200 -0.257 0.000 2.427 21 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 21 E C -0.129 176.493 176.600 0.036 0.000 1.028 21 E CA 0.619 56.948 56.400 -0.119 0.000 0.864 21 E CB 0.321 29.945 29.700 -0.126 0.000 0.813 21 E HN 0.478 nan 8.360 nan 0.000 0.514 22 D N 1.014 121.603 120.400 0.315 0.000 2.395 22 D HA 0.115 4.754 4.640 -0.001 0.000 0.213 22 D C -0.453 175.927 176.300 0.134 0.000 1.110 22 D CA 0.025 54.256 54.000 0.385 0.000 0.835 22 D CB 1.136 42.250 40.800 0.524 0.000 0.965 22 D HN -0.004 nan 8.370 nan 0.000 0.505 23 V N 1.643 121.488 119.914 -0.116 0.000 2.370 23 V HA 0.274 4.393 4.120 -0.001 0.000 0.283 23 V C -0.769 175.076 176.094 -0.415 0.000 1.023 23 V CA -0.639 61.578 62.300 -0.139 0.000 0.857 23 V CB 0.760 32.549 31.823 -0.057 0.000 0.985 23 V HN -0.015 nan 8.190 nan 0.000 0.443 24 Y N 3.130 123.441 120.300 0.018 0.000 2.364 24 Y HA 0.677 5.227 4.550 -0.001 0.000 0.340 24 Y C -0.096 175.831 175.900 0.045 0.000 0.975 24 Y CA -1.050 57.065 58.100 0.024 0.000 1.089 24 Y CB 2.180 40.643 38.460 0.005 0.000 1.192 24 Y HN 0.343 nan 8.280 nan 0.000 0.454 25 V N 5.048 125.057 119.914 0.159 0.000 2.407 25 V HA 0.292 4.411 4.120 -0.001 0.000 0.291 25 V C -0.588 175.577 176.094 0.119 0.000 1.018 25 V CA -0.821 61.550 62.300 0.118 0.000 0.842 25 V CB 1.076 32.927 31.823 0.047 0.000 0.996 25 V HN 0.485 nan 8.190 nan 0.000 0.426 26 L N 4.326 125.634 121.223 0.141 0.000 2.380 26 L HA 0.406 4.746 4.340 -0.001 0.000 0.273 26 L C 0.426 177.301 176.870 0.008 0.000 1.138 26 L CA 0.263 55.145 54.840 0.070 0.000 0.832 26 L CB 0.354 42.442 42.059 0.049 0.000 1.124 26 L HN 0.561 nan 8.230 nan 0.000 0.454 27 D N 3.524 123.915 120.400 -0.015 0.000 2.304 27 D HA 0.309 4.949 4.640 -0.001 0.000 0.250 27 D C 0.041 176.293 176.300 -0.080 0.000 1.107 27 D CA 0.128 54.110 54.000 -0.030 0.000 0.885 27 D CB 1.367 42.165 40.800 -0.004 0.000 1.192 27 D HN 0.268 nan 8.370 nan 0.000 0.436 28 I N 3.446 123.970 120.570 -0.078 0.000 2.330 28 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 28 I C -2.211 173.863 176.117 -0.072 0.000 1.001 28 I CA -1.955 59.283 61.300 -0.105 0.000 1.193 28 I CB 1.442 39.381 38.000 -0.103 0.000 1.345 28 I HN -0.048 nan 8.210 nan 0.000 0.461 29 P HA 0.233 nan 4.420 nan 0.000 0.275 29 P C -0.645 176.568 177.300 -0.144 0.000 1.227 29 P CA -0.257 62.790 63.100 -0.089 0.000 0.781 29 P CB 0.693 32.340 31.700 -0.088 0.000 0.906 30 I N 0.237 120.702 120.570 -0.175 0.000 2.412 30 I HA 0.580 4.750 4.170 -0.001 0.000 0.296 30 I C -0.925 174.977 176.117 -0.358 0.000 0.987 30 I CA -0.921 60.275 61.300 -0.173 0.000 1.180 30 I CB 1.288 39.260 38.000 -0.048 0.000 1.340 30 I HN 0.113 nan 8.210 nan 0.000 0.455 31 I N 7.472 127.863 120.570 -0.297 0.000 2.390 31 I HA 0.346 4.516 4.170 -0.001 0.000 0.283 31 I C 0.547 176.573 176.117 -0.151 0.000 1.016 31 I CA -0.482 60.608 61.300 -0.349 0.000 1.151 31 I CB 0.867 38.695 38.000 -0.286 0.000 1.293 31 I HN 0.564 nan 8.210 nan 0.000 0.458 32 I N 3.011 123.527 120.570 -0.089 0.000 6.378 32 I HA 0.029 4.199 4.170 -0.001 0.000 0.156 32 I C 1.995 178.102 176.117 -0.017 0.000 1.051 32 I CA 0.710 61.986 61.300 -0.040 0.000 1.450 32 I CB -0.609 37.382 38.000 -0.015 0.000 1.398 32 I HN 0.618 nan 8.210 nan 0.000 0.602 33 D N 0.114 120.518 120.400 0.006 0.000 2.332 33 D HA 0.332 4.971 4.640 -0.001 0.000 0.244 33 D C 1.505 177.838 176.300 0.055 0.000 1.136 33 D CA 0.793 54.802 54.000 0.016 0.000 0.884 33 D CB -0.575 40.230 40.800 0.009 0.000 0.906 33 D HN 0.886 nan 8.370 nan 0.000 0.520 34 G N -2.005 106.856 108.800 0.102 0.000 2.175 34 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.244 34 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.244 34 G C 1.462 176.541 174.900 0.298 0.000 0.982 34 G CA 1.211 46.458 45.100 0.246 0.000 0.641 34 G HN 1.220 nan 8.290 nan 0.000 0.527 35 K N -0.981 119.527 120.400 0.181 0.000 1.973 35 K HA 0.581 4.901 4.320 -0.001 0.000 0.210 35 K C 1.636 178.341 176.600 0.175 0.000 1.045 35 K CA 2.650 59.013 56.287 0.127 0.000 0.937 35 K CB -1.068 31.471 32.500 0.065 0.000 0.721 35 K HN 2.070 nan 8.250 nan 0.000 0.438 36 T N -2.800 111.891 114.554 0.228 0.000 2.916 36 T HA 0.702 5.052 4.350 -0.001 0.000 0.292 36 T C 0.304 175.217 174.700 0.355 0.000 1.055 36 T CA -0.481 61.775 62.100 0.260 0.000 1.009 36 T CB 1.256 70.209 68.868 0.141 0.000 1.118 36 T HN 0.283 nan 8.240 nan 0.000 0.497 37 Y N -0.077 120.239 120.300 0.027 0.000 2.965 37 Y HA 0.456 5.006 4.550 -0.001 0.000 0.242 37 Y C -0.044 175.863 175.900 0.013 0.000 1.078 37 Y CA -0.315 57.796 58.100 0.019 0.000 1.288 37 Y CB 1.079 39.545 38.460 0.010 0.000 1.459 37 Y HN 0.471 nan 8.280 nan 0.000 0.438 38 I N 1.383 122.057 120.570 0.173 0.000 2.439 38 I HA 0.176 4.345 4.170 -0.001 0.000 0.285 38 I C -0.639 175.512 176.117 0.056 0.000 1.021 38 I CA -0.634 60.718 61.300 0.086 0.000 1.091 38 I CB 1.896 39.945 38.000 0.082 0.000 1.242 38 I HN 0.072 nan 8.210 nan 0.000 0.439 39 E N 4.449 124.663 120.200 0.023 0.000 2.465 39 E HA 0.205 4.554 4.350 -0.001 0.000 0.260 39 E C 1.137 177.747 176.600 0.017 0.000 0.980 39 E CA 1.329 57.736 56.400 0.012 0.000 0.927 39 E CB 0.477 30.161 29.700 -0.026 0.000 0.934 39 E HN 0.900 nan 8.360 nan 0.000 0.459 40 G N 3.344 112.158 108.800 0.024 0.000 2.234 40 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.235 40 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.235 40 G C 0.827 175.741 174.900 0.024 0.000 0.997 40 G CA 0.615 45.727 45.100 0.020 0.000 0.623 40 G HN 0.613 nan 8.290 nan 0.000 0.514 41 Q N -0.567 119.252 119.800 0.031 0.000 2.511 41 Q HA 0.288 4.628 4.340 -0.001 0.000 0.236 41 Q C 1.706 177.727 176.000 0.035 0.000 0.893 41 Q CA 0.763 56.584 55.803 0.031 0.000 0.947 41 Q CB 0.117 28.874 28.738 0.033 0.000 1.110 41 Q HN 0.501 nan 8.270 nan 0.000 0.591 42 N N -0.929 117.800 118.700 0.049 0.000 2.113 42 N HA 0.188 4.928 4.740 -0.001 0.000 0.223 42 N C -1.211 174.341 175.510 0.070 0.000 1.310 42 N CA 0.010 53.095 53.050 0.057 0.000 0.896 42 N CB 1.093 39.628 38.487 0.079 0.000 1.097 42 N HN 0.127 nan 8.380 nan 0.000 0.507 43 L N 1.337 122.602 121.223 0.070 0.000 2.676 43 L HA 0.293 4.632 4.340 -0.001 0.000 0.262 43 L C -0.551 176.364 176.870 0.074 0.000 0.932 43 L CA -0.352 54.538 54.840 0.083 0.000 0.932 43 L CB 1.489 43.612 42.059 0.107 0.000 1.355 43 L HN 0.040 nan 8.230 nan 0.000 0.421 44 T N 1.066 115.669 114.554 0.082 0.000 2.847 44 T HA 0.314 4.663 4.350 -0.001 0.000 0.279 44 T C 0.984 175.756 174.700 0.120 0.000 0.984 44 T CA -0.335 61.815 62.100 0.084 0.000 0.988 44 T CB 1.116 70.031 68.868 0.079 0.000 1.040 44 T HN 0.653 nan 8.240 nan 0.000 0.528 45 L N 0.441 121.736 121.223 0.121 0.000 2.131 45 L HA 0.004 4.344 4.340 -0.001 0.000 0.210 45 L C 2.220 179.275 176.870 0.307 0.000 1.092 45 L CA 1.838 56.786 54.840 0.180 0.000 0.759 45 L CB -0.782 41.381 42.059 0.173 0.000 0.903 45 L HN 0.772 nan 8.230 nan 0.000 0.435 46 D N -1.252 119.285 120.400 0.227 0.000 2.149 46 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 46 D C 2.003 178.421 176.300 0.196 0.000 0.972 46 D CA 0.991 55.124 54.000 0.222 0.000 0.835 46 D CB 0.197 41.079 40.800 0.136 0.000 0.966 46 D HN 0.529 nan 8.370 nan 0.000 0.476 47 Q N -0.411 119.480 119.800 0.151 0.000 2.119 47 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 47 Q C 1.994 178.054 176.000 0.099 0.000 0.972 47 Q CA 0.918 56.786 55.803 0.108 0.000 0.847 47 Q CB -0.125 28.667 28.738 0.090 0.000 0.903 47 Q HN 0.394 nan 8.270 nan 0.000 0.433 48 Y N -0.081 120.230 120.300 0.018 0.000 2.097 48 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 48 Y C 1.659 177.501 175.900 -0.097 0.000 1.152 48 Y CA 1.777 59.829 58.100 -0.079 0.000 1.136 48 Y CB -0.425 37.920 38.460 -0.191 0.000 0.975 48 Y HN 0.079 nan 8.280 nan 0.000 0.498 49 Y N 0.615 120.941 120.300 0.043 0.000 2.242 49 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 49 Y C 2.366 178.210 175.900 -0.093 0.000 1.137 49 Y CA 1.611 59.686 58.100 -0.042 0.000 1.181 49 Y CB -0.549 37.978 38.460 0.112 0.000 0.989 49 Y HN 0.202 nan 8.280 nan 0.000 0.527 50 D N 0.041 120.500 120.400 0.099 0.000 2.097 50 D HA -0.155 4.485 4.640 -0.001 0.000 0.195 50 D C 1.931 178.210 176.300 -0.035 0.000 0.989 50 D CA 1.319 55.341 54.000 0.037 0.000 0.827 50 D CB -0.141 40.687 40.800 0.046 0.000 0.966 50 D HN 0.304 nan 8.370 nan 0.000 0.456 51 K N 0.001 120.342 120.400 -0.099 0.000 2.148 51 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 51 K C 2.035 178.513 176.600 -0.203 0.000 1.050 51 K CA 0.167 56.372 56.287 -0.137 0.000 0.942 51 K CB -0.122 32.296 32.500 -0.136 0.000 0.724 51 K HN 0.031 nan 8.250 nan 0.000 0.446 52 L N 1.363 122.380 121.223 -0.344 0.000 1.970 52 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 52 L C 2.250 179.062 176.870 -0.097 0.000 1.071 52 L CA 2.020 56.685 54.840 -0.291 0.000 0.751 52 L CB -0.903 40.911 42.059 -0.408 0.000 0.889 52 L HN 0.126 nan 8.230 nan 0.000 0.432 53 A N -0.704 122.094 122.820 -0.036 0.000 1.917 53 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 53 A C 2.330 179.907 177.584 -0.013 0.000 1.182 53 A CA 2.222 54.261 52.037 0.003 0.000 0.633 53 A CB -1.168 17.848 19.000 0.026 0.000 0.819 53 A HN 0.606 nan 8.150 nan 0.000 0.448 54 A N -1.217 121.586 122.820 -0.029 0.000 2.123 54 A HA 0.526 4.846 4.320 -0.001 0.000 0.214 54 A C 1.531 179.096 177.584 -0.031 0.000 1.152 54 A CA 1.106 53.129 52.037 -0.024 0.000 0.728 54 A CB -0.891 18.097 19.000 -0.020 0.000 0.814 54 A HN 0.863 nan 8.150 nan 0.000 0.464 55 S N -0.792 114.880 115.700 -0.047 0.000 2.601 55 S HA 0.537 5.007 4.470 -0.001 0.000 0.271 55 S C 0.849 175.424 174.600 -0.041 0.000 1.305 55 S CA 0.210 58.382 58.200 -0.047 0.000 1.022 55 S CB 0.499 63.660 63.200 -0.064 0.000 0.940 55 S HN 0.684 nan 8.310 nan 0.000 0.525 56 K N 0.644 121.021 120.400 -0.037 0.000 2.358 56 K HA 0.446 4.766 4.320 -0.001 0.000 0.197 56 K C 0.217 176.789 176.600 -0.046 0.000 1.025 56 K CA 0.617 56.883 56.287 -0.035 0.000 1.104 56 K CB 0.132 32.617 32.500 -0.025 0.000 0.855 56 K HN 0.756 nan 8.250 nan 0.000 0.531 57 E N -0.410 119.757 120.200 -0.054 0.000 2.266 57 E HA 0.564 4.914 4.350 -0.001 0.000 0.268 57 E C -0.952 175.594 176.600 -0.089 0.000 0.879 57 E CA -0.668 55.693 56.400 -0.065 0.000 0.762 57 E CB 1.518 31.187 29.700 -0.051 0.000 1.199 57 E HN 0.255 nan 8.360 nan 0.000 0.422 58 L N 4.629 125.781 121.223 -0.117 0.000 2.461 58 L HA 0.306 4.646 4.340 -0.001 0.000 0.272 58 L C -1.793 175.004 176.870 -0.121 0.000 1.197 58 L CA -1.605 53.142 54.840 -0.155 0.000 0.836 58 L CB 0.173 42.100 42.059 -0.219 0.000 1.105 58 L HN 0.507 nan 8.230 nan 0.000 0.477 59 P HA 0.238 nan 4.420 nan 0.000 0.274 59 P C -1.155 176.068 177.300 -0.129 0.000 1.237 59 P CA -0.375 62.667 63.100 -0.096 0.000 0.793 59 P CB 0.686 32.356 31.700 -0.049 0.000 0.977 60 K N -0.209 120.122 120.400 -0.115 0.000 2.350 60 K HA 0.653 4.972 4.320 -0.001 0.000 0.241 60 K C -0.178 176.371 176.600 -0.086 0.000 0.994 60 K CA -0.732 55.489 56.287 -0.110 0.000 0.839 60 K CB 1.785 34.244 32.500 -0.068 0.000 1.244 60 K HN 0.496 nan 8.250 nan 0.000 0.443 61 T N -2.263 112.292 114.554 0.001 0.000 2.940 61 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 61 T C -0.156 174.542 174.700 -0.004 0.000 1.045 61 T CA -0.815 61.293 62.100 0.012 0.000 1.018 61 T CB 1.504 70.445 68.868 0.120 0.000 1.151 61 T HN 0.598 nan 8.240 nan 0.000 0.529 62 S N 0.037 115.709 115.700 -0.047 0.000 2.599 62 S HA 0.516 4.985 4.470 -0.001 0.000 0.287 62 S C -0.597 173.953 174.600 -0.084 0.000 1.105 62 S CA -1.096 57.076 58.200 -0.046 0.000 0.899 62 S CB 1.196 64.365 63.200 -0.052 0.000 1.100 62 S HN 0.841 nan 8.310 nan 0.000 0.482 63 Q N 1.595 121.347 119.800 -0.080 0.000 2.386 63 Q HA 0.242 4.581 4.340 -0.001 0.000 0.282 63 Q C -2.097 173.712 176.000 -0.319 0.000 1.050 63 Q CA -1.098 54.588 55.803 -0.194 0.000 0.918 63 Q CB -0.137 28.603 28.738 0.003 0.000 1.266 63 Q HN 0.473 nan 8.270 nan 0.000 0.423 64 P HA -0.095 nan 4.420 nan 0.000 0.270 64 P C -0.577 176.564 177.300 -0.265 0.000 1.227 64 P CA -0.028 62.756 63.100 -0.527 0.000 0.788 64 P CB 0.508 31.728 31.700 -0.800 0.000 0.926 65 S N 0.825 116.467 115.700 -0.096 0.000 2.498 65 S HA 0.068 4.538 4.470 -0.001 0.000 0.281 65 S C 1.584 176.243 174.600 0.098 0.000 1.265 65 S CA -0.468 57.743 58.200 0.019 0.000 1.071 65 S CB -0.737 62.474 63.200 0.019 0.000 0.894 65 S HN 0.277 nan 8.310 nan 0.000 0.491 66 L N 4.980 126.292 121.223 0.148 0.000 2.079 66 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 66 L C 2.848 179.771 176.870 0.088 0.000 1.081 66 L CA 1.606 56.529 54.840 0.139 0.000 0.752 66 L CB -0.843 41.315 42.059 0.165 0.000 0.896 66 L HN 0.847 nan 8.230 nan 0.000 0.433 67 A N -0.334 122.535 122.820 0.082 0.000 1.933 67 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 67 A C 2.195 179.807 177.584 0.047 0.000 1.175 67 A CA 1.532 53.608 52.037 0.066 0.000 0.628 67 A CB -0.355 18.680 19.000 0.058 0.000 0.814 67 A HN 0.445 nan 8.150 nan 0.000 0.444 68 E N -0.826 119.399 120.200 0.041 0.000 2.072 68 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 68 E C 1.963 178.575 176.600 0.020 0.000 0.985 68 E CA 1.075 57.493 56.400 0.030 0.000 0.801 68 E CB -0.251 29.465 29.700 0.027 0.000 0.750 68 E HN 0.477 nan 8.360 nan 0.000 0.452 69 L N 2.052 123.288 121.223 0.022 0.000 1.989 69 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 69 L C 1.954 178.799 176.870 -0.042 0.000 1.071 69 L CA 2.176 57.012 54.840 -0.006 0.000 0.749 69 L CB -0.755 41.279 42.059 -0.042 0.000 0.890 69 L HN 0.027 nan 8.230 nan 0.000 0.431 70 D N -0.701 119.691 120.400 -0.013 0.000 2.106 70 D HA -0.239 4.401 4.640 -0.001 0.000 0.191 70 D C 1.710 178.031 176.300 0.035 0.000 0.997 70 D CA 1.825 55.845 54.000 0.033 0.000 0.834 70 D CB -0.109 40.743 40.800 0.086 0.000 0.956 70 D HN 0.466 nan 8.370 nan 0.000 0.448 71 D N -0.519 119.898 120.400 0.027 0.000 2.178 71 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 71 D C 2.090 178.375 176.300 -0.025 0.000 0.974 71 D CA 0.308 54.321 54.000 0.021 0.000 0.841 71 D CB -0.291 40.523 40.800 0.024 0.000 0.953 71 D HN 0.250 nan 8.370 nan 0.000 0.478 72 L N 0.756 121.943 121.223 -0.060 0.000 2.056 72 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 72 L C 2.166 178.910 176.870 -0.211 0.000 1.078 72 L CA 1.214 55.975 54.840 -0.131 0.000 0.749 72 L CB -0.510 41.479 42.059 -0.116 0.000 0.901 72 L HN -0.021 nan 8.230 nan 0.000 0.433 73 L N -1.416 119.666 121.223 -0.236 0.000 2.017 73 L HA -0.301 4.038 4.340 -0.001 0.000 0.208 73 L C 2.833 179.552 176.870 -0.252 0.000 1.073 73 L CA 1.622 56.234 54.840 -0.379 0.000 0.745 73 L CB -0.859 40.714 42.059 -0.810 0.000 0.894 73 L HN 0.523 nan 8.230 nan 0.000 0.432 74 C N -0.088 119.166 119.300 -0.077 0.000 2.432 74 C HA -0.213 4.246 4.460 -0.001 0.000 0.277 74 C C 2.911 177.906 174.990 0.009 0.000 1.249 74 C CA 1.291 60.356 59.018 0.079 0.000 1.725 74 C CB -0.476 27.347 27.740 0.138 0.000 2.028 74 C HN 0.540 nan 8.230 nan 0.000 0.477 75 Q N 0.524 120.307 119.800 -0.029 0.000 2.096 75 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 75 Q C 2.023 178.005 176.000 -0.030 0.000 0.982 75 Q CA 2.020 57.807 55.803 -0.028 0.000 0.850 75 Q CB -0.568 28.144 28.738 -0.044 0.000 0.901 75 Q HN 0.782 nan 8.270 nan 0.000 0.422 76 L N -0.073 121.078 121.223 -0.121 0.000 2.046 76 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 76 L C 2.493 179.418 176.870 0.090 0.000 1.077 76 L CA 1.683 56.466 54.840 -0.094 0.000 0.747 76 L CB -0.555 41.265 42.059 -0.397 0.000 0.896 76 L HN 0.362 nan 8.230 nan 0.000 0.432 77 E N 1.186 121.397 120.200 0.019 0.000 2.058 77 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 77 E C 2.002 178.633 176.600 0.052 0.000 0.997 77 E CA 1.737 58.161 56.400 0.040 0.000 0.801 77 E CB 0.075 29.796 29.700 0.035 0.000 0.746 77 E HN 0.528 nan 8.360 nan 0.000 0.450 78 K N -0.205 120.224 120.400 0.048 0.000 2.418 78 K HA -0.020 4.300 4.320 -0.001 0.000 0.195 78 K C 1.501 178.135 176.600 0.056 0.000 1.035 78 K CA 0.780 57.092 56.287 0.042 0.000 1.003 78 K CB 0.173 32.692 32.500 0.032 0.000 0.793 78 K HN 0.052 nan 8.250 nan 0.000 0.494 79 E N 0.611 120.872 120.200 0.101 0.000 2.502 79 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 79 E C 0.493 177.127 176.600 0.055 0.000 1.062 79 E CA 0.442 56.916 56.400 0.122 0.000 0.867 79 E CB 0.088 29.934 29.700 0.244 0.000 0.888 79 E HN 0.610 nan 8.360 nan 0.000 0.510 80 G N 0.065 108.896 108.800 0.052 0.000 2.175 80 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.244 80 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.244 80 G C -0.199 174.678 174.900 -0.037 0.000 0.982 80 G CA -0.022 45.067 45.100 -0.019 0.000 0.641 80 G HN 0.257 nan 8.290 nan 0.000 0.527 81 Y N 1.089 121.388 120.300 -0.002 0.000 2.497 81 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 81 Y C 2.208 178.084 175.900 -0.040 0.000 1.199 81 Y CA 1.266 59.368 58.100 0.002 0.000 1.425 81 Y CB 1.039 39.499 38.460 0.000 0.000 1.291 81 Y HN 0.241 nan 8.280 nan 0.000 0.562 82 T N -2.284 112.345 114.554 0.124 0.000 3.018 82 T HA 0.192 4.542 4.350 -0.001 0.000 0.246 82 T C -0.064 174.444 174.700 -0.320 0.000 1.026 82 T CA 0.304 62.364 62.100 -0.067 0.000 1.081 82 T CB -0.048 68.811 68.868 -0.015 0.000 0.970 82 T HN 0.576 nan 8.240 nan 0.000 0.475 83 H N -0.470 118.527 119.070 -0.122 0.000 2.797 83 H HA 0.797 5.353 4.556 -0.000 0.000 0.372 83 H C -1.306 173.923 175.328 -0.166 0.000 1.168 83 H CA -0.773 55.059 56.048 -0.358 0.000 1.163 83 H CB 2.309 31.689 29.762 -0.637 0.000 1.778 83 H HN 0.062 nan 8.280 nan 0.000 0.551 84 V N 2.431 122.293 119.914 -0.087 0.000 2.623 84 V HA 0.235 4.355 4.120 -0.001 0.000 0.304 84 V C -1.184 175.050 176.094 0.234 0.000 1.054 84 V CA -0.681 61.649 62.300 0.051 0.000 0.882 84 V CB 2.179 33.967 31.823 -0.058 0.000 1.002 84 V HN 0.435 nan 8.190 nan 0.000 0.424 85 L N 4.372 125.760 121.223 0.274 0.000 2.316 85 L HA 0.866 5.206 4.340 -0.001 0.000 0.280 85 L C 0.432 177.406 176.870 0.173 0.000 1.006 85 L CA 0.136 55.120 54.840 0.241 0.000 0.836 85 L CB 1.285 43.445 42.059 0.168 0.000 1.221 85 L HN 0.737 nan 8.230 nan 0.000 0.418 86 G N 6.174 115.173 108.800 0.332 0.000 2.347 86 G HA2 0.536 4.496 3.960 -0.001 0.000 0.314 86 G HA3 0.536 4.496 3.960 -0.001 0.000 0.314 86 G C -0.867 173.865 174.900 -0.280 0.000 1.126 86 G CA -0.402 44.739 45.100 0.068 0.000 0.929 86 G HN 0.549 nan 8.290 nan 0.000 0.441 87 L N 3.347 124.182 121.223 -0.648 0.000 2.387 87 L HA 0.424 4.764 4.340 -0.001 0.000 0.259 87 L C -0.797 175.822 176.870 -0.417 0.000 1.050 87 L CA -0.524 54.103 54.840 -0.354 0.000 0.922 87 L CB 0.246 42.207 42.059 -0.163 0.000 1.280 87 L HN 0.346 nan 8.230 nan 0.000 0.449 88 F N 1.171 121.216 119.950 0.159 0.000 2.509 88 F HA 0.440 4.967 4.527 0.000 0.000 0.334 88 F C 0.714 176.603 175.800 0.148 0.000 1.060 88 F CA -1.244 56.860 58.000 0.173 0.000 0.997 88 F CB 1.037 40.211 39.000 0.290 0.000 1.271 88 F HN 0.104 nan 8.300 nan 0.000 0.488 89 I N 2.219 122.996 120.570 0.345 0.000 3.153 89 I HA -0.034 4.136 4.170 -0.001 0.000 0.330 89 I C 0.471 176.708 176.117 0.201 0.000 1.198 89 I CA -0.105 61.321 61.300 0.210 0.000 1.475 89 I CB 0.069 38.164 38.000 0.160 0.000 1.295 89 I HN 0.744 nan 8.210 nan 0.000 0.540 90 A N 6.272 129.160 122.820 0.113 0.000 2.591 90 A HA 0.159 4.479 4.320 -0.001 0.000 0.244 90 A C 1.512 179.142 177.584 0.076 0.000 1.031 90 A CA 0.615 52.696 52.037 0.073 0.000 0.767 90 A CB -0.056 19.047 19.000 0.171 0.000 0.942 90 A HN 1.224 nan 8.150 nan 0.000 0.514 91 A N 3.166 125.964 122.820 -0.037 0.000 1.986 91 A HA -0.024 4.296 4.320 -0.001 0.000 0.220 91 A C 2.137 179.737 177.584 0.027 0.000 1.171 91 A CA 2.264 54.305 52.037 0.008 0.000 0.640 91 A CB -0.889 17.944 19.000 -0.278 0.000 0.811 91 A HN 1.619 nan 8.150 nan 0.000 0.451 92 G N -0.425 108.369 108.800 -0.010 0.000 2.848 92 G HA2 0.219 4.179 3.960 -0.001 0.000 0.208 92 G HA3 0.219 4.179 3.960 -0.001 0.000 0.208 92 G C 1.034 175.913 174.900 -0.036 0.000 1.152 92 G CA 0.891 45.975 45.100 -0.025 0.000 0.789 92 G HN 0.974 nan 8.290 nan 0.000 0.531 93 I N -3.915 116.655 120.570 -0.001 0.000 4.102 93 I HA 0.583 4.752 4.170 -0.001 0.000 0.325 93 I C -0.267 175.825 176.117 -0.042 0.000 1.471 93 I CA -0.532 60.737 61.300 -0.051 0.000 1.133 93 I CB 0.848 38.815 38.000 -0.054 0.000 1.184 93 I HN -0.059 nan 8.210 nan 0.000 0.451 94 S N -0.006 115.712 115.700 0.030 0.000 2.669 94 S HA 0.427 4.896 4.470 -0.001 0.000 0.304 94 S C 0.276 174.964 174.600 0.146 0.000 1.021 94 S CA -0.062 58.181 58.200 0.072 0.000 0.854 94 S CB 0.986 64.238 63.200 0.086 0.000 1.048 94 S HN 0.393 nan 8.310 nan 0.000 0.452 95 G N 2.165 111.051 108.800 0.142 0.000 3.210 95 G HA2 0.152 4.112 3.960 -0.001 0.000 0.220 95 G HA3 0.152 4.112 3.960 -0.001 0.000 0.220 95 G C 0.750 175.767 174.900 0.195 0.000 1.200 95 G CA -0.071 45.126 45.100 0.161 0.000 0.834 95 G HN 0.674 nan 8.290 nan 0.000 0.524 96 F N -0.339 119.646 119.950 0.058 0.000 2.102 96 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 96 F C 2.232 178.032 175.800 0.000 0.000 1.105 96 F CA 1.324 59.316 58.000 -0.012 0.000 1.239 96 F CB 0.069 39.029 39.000 -0.068 0.000 0.991 96 F HN 0.322 nan 8.300 nan 0.000 0.474 97 W N 1.621 122.858 121.300 -0.104 0.000 2.317 97 W HA -0.312 4.348 4.660 -0.001 0.000 0.318 97 W C 2.628 179.078 176.519 -0.115 0.000 1.227 97 W CA 2.453 59.716 57.345 -0.136 0.000 1.269 97 W CB -0.776 28.708 29.460 0.040 0.000 1.155 97 W HN 0.172 nan 8.180 nan 0.000 0.484 98 Q N -0.123 119.764 119.800 0.146 0.000 2.124 98 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 98 Q C 1.961 177.866 176.000 -0.159 0.000 0.977 98 Q CA 1.738 57.512 55.803 -0.049 0.000 0.850 98 Q CB -0.393 28.453 28.738 0.181 0.000 0.901 98 Q HN 0.266 nan 8.270 nan 0.000 0.429 99 N N 0.347 118.969 118.700 -0.130 0.000 2.331 99 N HA -0.092 4.648 4.740 -0.001 0.000 0.180 99 N C 1.659 177.116 175.510 -0.088 0.000 1.019 99 N CA 1.153 54.151 53.050 -0.087 0.000 0.881 99 N CB 0.002 38.473 38.487 -0.027 0.000 0.972 99 N HN 0.526 nan 8.380 nan 0.000 0.435 100 I N -1.739 118.587 120.570 -0.407 0.000 3.578 100 I HA 0.084 4.253 4.170 -0.001 0.000 0.295 100 I C 1.498 177.462 176.117 -0.255 0.000 1.280 100 I CA 0.253 61.276 61.300 -0.460 0.000 1.347 100 I CB 0.012 37.412 38.000 -0.999 0.000 1.051 100 I HN -0.240 nan 8.210 nan 0.000 0.460 101 Q N 1.974 121.649 119.800 -0.208 0.000 2.124 101 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 101 Q C 2.139 178.122 176.000 -0.027 0.000 0.977 101 Q CA 1.913 57.621 55.803 -0.158 0.000 0.850 101 Q CB -0.684 27.884 28.738 -0.284 0.000 0.901 101 Q HN 0.852 nan 8.270 nan 0.000 0.429 102 F N -0.782 119.110 119.950 -0.097 0.000 2.269 102 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 102 F C 1.738 177.534 175.800 -0.007 0.000 1.082 102 F CA 0.602 58.572 58.000 -0.052 0.000 1.360 102 F CB -0.908 38.061 39.000 -0.052 0.000 1.041 102 F HN -0.077 nan 8.300 nan 0.000 0.512 103 L N 0.399 121.108 121.223 -0.857 0.000 2.191 103 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 103 L C 2.484 179.254 176.870 -0.167 0.000 1.103 103 L CA 1.090 55.563 54.840 -0.613 0.000 0.769 103 L CB -0.671 41.109 42.059 -0.465 0.000 0.908 103 L HN 0.258 nan 8.230 nan 0.000 0.438 104 I N -0.339 120.147 120.570 -0.139 0.000 2.208 104 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 104 I C 2.285 178.353 176.117 -0.083 0.000 1.097 104 I CA 1.113 62.329 61.300 -0.141 0.000 1.363 104 I CB -0.182 37.712 38.000 -0.177 0.000 1.051 104 I HN 0.170 nan 8.210 nan 0.000 0.413 105 E N 0.537 120.700 120.200 -0.063 0.000 2.274 105 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 105 E C 1.879 178.446 176.600 -0.055 0.000 0.996 105 E CA 0.673 57.050 56.400 -0.038 0.000 0.840 105 E CB -0.091 29.609 29.700 -0.000 0.000 0.772 105 E HN 0.394 nan 8.360 nan 0.000 0.491 106 E N -0.251 119.898 120.200 -0.085 0.000 2.442 106 E HA -0.018 4.331 4.350 -0.001 0.000 0.195 106 E C 0.053 176.428 176.600 -0.375 0.000 1.030 106 E CA 0.439 56.732 56.400 -0.179 0.000 0.869 106 E CB 0.186 29.765 29.700 -0.201 0.000 0.857 106 E HN 0.420 nan 8.360 nan 0.000 0.505 107 H N 0.881 119.885 119.070 -0.110 0.000 2.348 107 H HA 0.157 4.713 4.556 -0.000 0.000 0.232 107 H C -1.730 173.533 175.328 -0.108 0.000 1.419 107 H CA -1.399 54.588 56.048 -0.102 0.000 1.416 107 H CB 1.130 30.824 29.762 -0.112 0.000 1.510 107 H HN 0.013 nan 8.280 nan 0.000 0.507 108 P HA -0.054 nan 4.420 nan 0.000 0.233 108 P C 0.536 177.799 177.300 -0.062 0.000 1.167 108 P CA 0.679 63.747 63.100 -0.053 0.000 0.770 108 P CB 0.319 31.985 31.700 -0.056 0.000 0.837 109 N N -0.771 117.901 118.700 -0.048 0.000 2.461 109 N HA 0.107 4.847 4.740 -0.001 0.000 0.188 109 N C 0.242 175.694 175.510 -0.096 0.000 1.134 109 N CA 0.206 53.219 53.050 -0.061 0.000 0.878 109 N CB -0.146 38.319 38.487 -0.037 0.000 0.972 109 N HN 0.177 nan 8.380 nan 0.000 0.456 110 L N -0.643 120.512 121.223 -0.114 0.000 2.341 110 L HA 0.431 4.771 4.340 -0.001 0.000 0.267 110 L C -0.236 176.473 176.870 -0.269 0.000 1.009 110 L CA -0.862 53.857 54.840 -0.201 0.000 0.819 110 L CB 2.138 44.097 42.059 -0.168 0.000 1.323 110 L HN -0.170 nan 8.230 nan 0.000 0.425 111 T N 3.213 117.501 114.554 -0.443 0.000 2.733 111 T HA 0.634 4.983 4.350 -0.001 0.000 0.294 111 T C -0.271 174.155 174.700 -0.458 0.000 0.956 111 T CA -0.028 61.800 62.100 -0.454 0.000 0.987 111 T CB 0.152 68.650 68.868 -0.618 0.000 0.920 111 T HN 0.233 nan 8.240 nan 0.000 0.470 112 I N 2.576 122.988 120.570 -0.263 0.000 2.498 112 I HA 0.668 4.838 4.170 -0.001 0.000 0.290 112 I C -0.254 175.768 176.117 -0.157 0.000 1.032 112 I CA -1.068 60.071 61.300 -0.268 0.000 1.073 112 I CB 1.905 39.626 38.000 -0.465 0.000 1.251 112 I HN 0.618 nan 8.210 nan 0.000 0.426 113 A N 5.892 128.706 122.820 -0.008 0.000 2.335 113 A HA 0.784 5.103 4.320 -0.001 0.000 0.304 113 A C -1.179 176.415 177.584 0.016 0.000 1.118 113 A CA -0.291 51.754 52.037 0.014 0.000 0.757 113 A CB 0.548 19.637 19.000 0.149 0.000 1.188 113 A HN 0.503 nan 8.150 nan 0.000 0.460 114 F N 3.813 123.853 119.950 0.150 0.000 2.438 114 F HA 0.311 4.837 4.527 -0.001 0.000 0.315 114 F C -2.113 173.922 175.800 0.391 0.000 1.258 114 F CA -3.002 55.121 58.000 0.206 0.000 1.180 114 F CB 0.627 39.694 39.000 0.112 0.000 1.412 114 F HN 0.305 nan 8.300 nan 0.000 0.544 115 P HA 0.009 nan 4.420 nan 0.000 0.271 115 P C -0.182 177.340 177.300 0.371 0.000 1.218 115 P CA -0.165 63.167 63.100 0.386 0.000 0.780 115 P CB 1.214 33.011 31.700 0.163 0.000 0.901 116 D N 1.360 121.800 120.400 0.066 0.000 2.358 116 D HA 0.019 4.659 4.640 -0.001 0.000 0.258 116 D C 1.355 177.540 176.300 -0.192 0.000 1.223 116 D CA 0.107 53.824 54.000 -0.473 0.000 0.886 116 D CB 0.494 40.641 40.800 -1.087 0.000 1.120 116 D HN 0.302 nan 8.370 nan 0.000 0.482 117 T N 0.985 115.480 114.554 -0.099 0.000 3.023 117 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 117 T C 1.080 175.715 174.700 -0.109 0.000 1.093 117 T CA 0.466 62.527 62.100 -0.065 0.000 1.129 117 T CB -0.286 68.567 68.868 -0.024 0.000 0.899 117 T HN 0.671 nan 8.240 nan 0.000 0.491 118 K N -0.325 119.997 120.400 -0.130 0.000 3.274 118 K HA -0.175 4.145 4.320 -0.001 0.000 0.300 118 K C -0.307 176.175 176.600 -0.197 0.000 1.230 118 K CA 0.816 57.043 56.287 -0.100 0.000 0.884 118 K CB -1.705 30.740 32.500 -0.093 0.000 1.242 118 K HN 0.530 nan 8.250 nan 0.000 0.467 119 I N -2.594 117.820 120.570 -0.260 0.000 3.486 119 I HA 0.499 4.669 4.170 -0.001 0.000 0.316 119 I C -0.362 175.590 176.117 -0.274 0.000 1.230 119 I CA -0.187 60.791 61.300 -0.536 0.000 0.948 119 I CB 2.258 39.989 38.000 -0.448 0.000 1.340 119 I HN 0.045 nan 8.210 nan 0.000 0.474 120 T N -1.046 113.358 114.554 -0.249 0.000 2.649 120 T HA 0.529 4.878 4.350 -0.001 0.000 0.305 120 T C -0.249 174.456 174.700 0.008 0.000 1.409 120 T CA 0.729 62.801 62.100 -0.047 0.000 1.021 120 T CB 0.250 69.139 68.868 0.035 0.000 1.726 120 T HN 1.456 nan 8.240 nan 0.000 0.475 121 S N -0.418 115.344 115.700 0.104 0.000 3.938 121 S HA -0.279 4.191 4.470 -0.001 0.000 0.624 121 S C 1.769 176.440 174.600 0.119 0.000 2.186 121 S CA 2.211 60.505 58.200 0.157 0.000 4.144 121 S CB -1.724 61.602 63.200 0.211 0.000 0.230 121 S HN 1.993 nan 8.310 nan 0.000 0.755 122 A N 1.274 124.136 122.820 0.069 0.000 1.897 122 A HA 0.215 4.535 4.320 -0.001 0.000 0.215 122 A C -0.223 177.395 177.584 0.057 0.000 1.181 122 A CA 1.684 53.766 52.037 0.076 0.000 0.620 122 A CB -1.748 17.227 19.000 -0.041 0.000 0.821 122 A HN 0.621 nan 8.150 nan 0.000 0.443 123 P HA -0.197 nan 4.420 nan 0.000 0.216 123 P C 1.688 178.986 177.300 -0.002 0.000 1.150 123 P CA 1.492 64.596 63.100 0.007 0.000 0.837 123 P CB -0.065 31.614 31.700 -0.035 0.000 0.786 124 Q N -0.759 119.035 119.800 -0.009 0.000 2.061 124 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 124 Q C 2.213 178.216 176.000 0.006 0.000 0.984 124 Q CA 2.017 57.816 55.803 -0.007 0.000 0.846 124 Q CB -0.953 27.789 28.738 0.007 0.000 0.902 124 Q HN 0.203 nan 8.270 nan 0.000 0.421 125 G N 0.163 108.986 108.800 0.037 0.000 2.402 125 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 125 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 125 G C 1.019 175.932 174.900 0.022 0.000 1.162 125 G CA 0.840 45.960 45.100 0.035 0.000 0.777 125 G HN 0.438 nan 8.290 nan 0.000 0.539 126 N N 0.100 118.821 118.700 0.034 0.000 2.149 126 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 126 N C 2.182 177.689 175.510 -0.004 0.000 1.019 126 N CA 0.587 53.650 53.050 0.020 0.000 0.857 126 N CB -0.172 38.333 38.487 0.031 0.000 0.997 126 N HN 0.241 nan 8.380 nan 0.000 0.426 127 L N 0.563 121.779 121.223 -0.011 0.000 2.042 127 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 127 L C 2.257 179.104 176.870 -0.038 0.000 1.076 127 L CA 0.884 55.708 54.840 -0.027 0.000 0.749 127 L CB -0.499 41.541 42.059 -0.031 0.000 0.893 127 L HN 0.069 nan 8.230 nan 0.000 0.432 128 V N -0.357 119.533 119.914 -0.040 0.000 2.233 128 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 128 V C 2.728 178.785 176.094 -0.062 0.000 1.050 128 V CA 1.833 64.101 62.300 -0.053 0.000 1.010 128 V CB -0.736 31.056 31.823 -0.053 0.000 0.637 128 V HN 0.479 nan 8.190 nan 0.000 0.444 129 R N 0.498 120.967 120.500 -0.051 0.000 2.113 129 R HA -0.226 4.114 4.340 -0.001 0.000 0.244 129 R C 2.110 178.379 176.300 -0.051 0.000 1.142 129 R CA 2.395 58.463 56.100 -0.053 0.000 0.953 129 R CB -0.930 29.355 30.300 -0.025 0.000 0.860 129 R HN 0.572 nan 8.270 nan 0.000 0.438 130 N N 0.549 119.225 118.700 -0.040 0.000 2.069 130 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 130 N C 1.681 177.162 175.510 -0.049 0.000 1.031 130 N CA 1.873 54.898 53.050 -0.041 0.000 0.852 130 N CB -0.621 37.842 38.487 -0.039 0.000 1.018 130 N HN 0.339 nan 8.380 nan 0.000 0.423 131 A N 0.656 123.444 122.820 -0.054 0.000 1.972 131 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 131 A C 1.147 178.701 177.584 -0.051 0.000 1.169 131 A CA 0.587 52.591 52.037 -0.055 0.000 0.635 131 A CB -0.562 18.407 19.000 -0.051 0.000 0.810 131 A HN 0.162 nan 8.150 nan 0.000 0.446 135 S N 0.991 116.684 115.700 -0.012 0.000 2.356 135 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 135 S C 1.708 176.316 174.600 0.014 0.000 1.032 135 S CA 1.983 60.188 58.200 0.008 0.000 1.005 135 S CB -0.341 62.875 63.200 0.028 0.000 0.867 135 S HN 0.557 nan 8.310 nan 0.000 0.449 136 R N 0.675 121.183 120.500 0.013 0.000 2.341 136 R HA 0.032 4.371 4.340 -0.001 0.000 0.213 136 R C 2.015 178.321 176.300 0.010 0.000 1.082 136 R CA 1.378 57.490 56.100 0.020 0.000 1.017 136 R CB -0.239 30.075 30.300 0.024 0.000 0.860 136 R HN 0.663 nan 8.270 nan 0.000 0.473 137 E N 0.064 120.265 120.200 0.001 0.000 2.481 137 E HA 0.272 4.621 4.350 -0.001 0.000 0.198 137 E C 0.648 177.246 176.600 -0.003 0.000 1.027 137 E CA 0.429 56.827 56.400 -0.003 0.000 0.900 137 E CB 0.072 29.766 29.700 -0.010 0.000 0.993 137 E HN 0.508 nan 8.360 nan 0.000 0.482 141 F N 1.698 121.549 119.950 -0.165 0.000 2.091 141 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 141 F C 1.726 177.495 175.800 -0.051 0.000 1.103 141 F CA 2.019 59.927 58.000 -0.153 0.000 1.228 141 F CB 0.194 39.050 39.000 -0.240 0.000 0.984 141 F HN 0.287 nan 8.300 nan 0.000 0.477 142 D N -0.260 120.151 120.400 0.019 0.000 2.144 142 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 142 D C 2.472 178.705 176.300 -0.112 0.000 0.984 142 D CA 1.551 55.519 54.000 -0.055 0.000 0.834 142 D CB -0.544 40.281 40.800 0.042 0.000 0.955 142 D HN 0.247 nan 8.370 nan 0.000 0.465 143 V N 0.918 120.782 119.914 -0.083 0.000 2.358 143 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 143 V C 2.480 178.504 176.094 -0.117 0.000 1.047 143 V CA 0.973 63.227 62.300 -0.077 0.000 1.035 143 V CB -0.337 31.458 31.823 -0.046 0.000 0.658 143 V HN 0.192 nan 8.190 nan 0.000 0.452 144 I N -0.013 120.460 120.570 -0.162 0.000 2.099 144 I HA -0.229 3.941 4.170 -0.001 0.000 0.239 144 I C 2.466 178.449 176.117 -0.223 0.000 1.066 144 I CA 1.495 62.687 61.300 -0.181 0.000 1.324 144 I CB -0.578 37.305 38.000 -0.195 0.000 1.037 144 I HN 0.139 nan 8.210 nan 0.000 0.401 145 V N 1.171 120.866 119.914 -0.364 0.000 2.370 145 V HA -0.356 3.764 4.120 -0.001 0.000 0.252 145 V C 2.279 178.277 176.094 -0.160 0.000 1.068 145 V CA 2.097 64.207 62.300 -0.316 0.000 1.061 145 V CB -0.962 30.609 31.823 -0.420 0.000 0.656 145 V HN 0.495 nan 8.190 nan 0.000 0.455 146 N N 0.070 118.690 118.700 -0.134 0.000 2.039 146 N HA -0.211 4.528 4.740 -0.001 0.000 0.193 146 N C 2.022 177.492 175.510 -0.066 0.000 1.044 146 N CA 1.886 54.889 53.050 -0.077 0.000 0.847 146 N CB -0.133 38.316 38.487 -0.063 0.000 1.030 146 N HN 0.494 nan 8.380 nan 0.000 0.422 147 K N 0.650 121.006 120.400 -0.074 0.000 2.103 147 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 147 K C 2.040 178.604 176.600 -0.059 0.000 1.048 147 K CA 0.866 57.116 56.287 -0.062 0.000 0.930 147 K CB 0.039 32.500 32.500 -0.065 0.000 0.716 147 K HN 0.113 nan 8.250 nan 0.000 0.444 148 I N 1.052 121.579 120.570 -0.073 0.000 2.286 148 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 148 I C 2.284 178.376 176.117 -0.042 0.000 1.104 148 I CA 1.379 62.643 61.300 -0.060 0.000 1.397 148 I CB -0.959 36.997 38.000 -0.072 0.000 1.072 148 I HN 0.353 nan 8.210 nan 0.000 0.417 149 Q N 0.658 120.433 119.800 -0.041 0.000 2.096 149 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 149 Q C 2.415 178.404 176.000 -0.017 0.000 0.982 149 Q CA 2.571 58.360 55.803 -0.023 0.000 0.850 149 Q CB -0.065 28.663 28.738 -0.016 0.000 0.901 149 Q HN 0.600 nan 8.270 nan 0.000 0.422 150 S N -0.305 115.383 115.700 -0.020 0.000 2.402 150 S HA -0.188 4.282 4.470 -0.001 0.000 0.229 150 S C 1.798 176.394 174.600 -0.007 0.000 1.021 150 S CA 0.969 59.163 58.200 -0.011 0.000 0.974 150 S CB -0.147 63.043 63.200 -0.015 0.000 0.800 150 S HN 0.340 nan 8.310 nan 0.000 0.484 151 Q N 0.526 120.316 119.800 -0.017 0.000 2.079 151 Q HA 0.110 4.450 4.340 -0.001 0.000 0.200 151 Q C 2.154 178.157 176.000 0.005 0.000 0.974 151 Q CA 1.420 57.217 55.803 -0.011 0.000 0.840 151 Q CB -0.378 28.344 28.738 -0.027 0.000 0.898 151 Q HN 0.603 nan 8.270 nan 0.000 0.430 152 I N 1.206 121.771 120.570 -0.009 0.000 2.315 152 I HA -0.276 3.894 4.170 -0.001 0.000 0.251 152 I C 1.906 178.022 176.117 -0.002 0.000 1.125 152 I CA 0.972 62.263 61.300 -0.016 0.000 1.392 152 I CB -0.083 37.899 38.000 -0.030 0.000 1.065 152 I HN 0.151 nan 8.210 nan 0.000 0.424 153 E N 0.594 120.801 120.200 0.012 0.000 2.274 153 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 153 E C 1.822 178.461 176.600 0.065 0.000 0.996 153 E CA 0.798 57.216 56.400 0.029 0.000 0.840 153 E CB -0.038 29.678 29.700 0.026 0.000 0.772 153 E HN 0.449 nan 8.360 nan 0.000 0.491 154 K N 0.223 120.679 120.400 0.093 0.000 2.352 154 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 154 K C 1.175 177.904 176.600 0.214 0.000 1.038 154 K CA -0.242 56.152 56.287 0.179 0.000 1.023 154 K CB 0.433 33.070 32.500 0.229 0.000 0.840 154 K HN 0.114 nan 8.250 nan 0.000 0.519 155 I N 2.745 123.399 120.570 0.138 0.000 2.815 155 I HA -0.130 4.040 4.170 -0.001 0.000 0.291 155 I C 0.409 176.574 176.117 0.081 0.000 1.209 155 I CA 0.917 62.280 61.300 0.105 0.000 1.431 155 I CB 0.353 38.366 38.000 0.022 0.000 1.351 155 I HN -0.024 nan 8.210 nan 0.000 0.585 156 E N 3.996 124.256 120.200 0.101 0.000 2.340 156 E HA 0.614 4.963 4.350 -0.001 0.000 0.273 156 E C -0.620 176.034 176.600 0.089 0.000 0.891 156 E CA -0.750 55.743 56.400 0.156 0.000 0.757 156 E CB 2.253 32.158 29.700 0.343 0.000 1.231 156 E HN 0.688 nan 8.360 nan 0.000 0.439 157 G N 1.784 110.577 108.800 -0.011 0.000 2.753 157 G HA2 0.598 4.558 3.960 -0.001 0.000 0.282 157 G HA3 0.598 4.558 3.960 -0.001 0.000 0.282 157 G C -1.324 173.449 174.900 -0.213 0.000 1.512 157 G CA -0.400 44.631 45.100 -0.114 0.000 1.076 157 G HN 0.203 nan 8.290 nan 0.000 0.545 158 F N 1.390 120.929 119.950 -0.684 0.000 2.508 158 F HA 0.730 5.257 4.527 -0.001 0.000 0.325 158 F C 0.306 175.916 175.800 -0.317 0.000 1.090 158 F CA -0.825 56.837 58.000 -0.562 0.000 0.945 158 F CB 2.559 40.998 39.000 -0.935 0.000 1.156 158 F HN 0.203 nan 8.300 nan 0.000 0.463 159 I N 2.518 123.111 120.570 0.038 0.000 2.686 159 I HA 0.557 4.727 4.170 -0.001 0.000 0.295 159 I C -1.394 174.787 176.117 0.107 0.000 1.114 159 I CA -1.020 60.332 61.300 0.086 0.000 1.038 159 I CB 2.286 40.321 38.000 0.057 0.000 1.238 159 I HN 0.123 nan 8.210 nan 0.000 0.420 160 V N 5.216 125.203 119.914 0.123 0.000 2.525 160 V HA 0.469 4.589 4.120 -0.001 0.000 0.299 160 V C -0.112 176.037 176.094 0.092 0.000 1.034 160 V CA -0.701 61.664 62.300 0.107 0.000 0.863 160 V CB 2.064 33.958 31.823 0.118 0.000 0.999 160 V HN 0.563 nan 8.190 nan 0.000 0.423 161 V N 2.184 122.138 119.914 0.066 0.000 2.966 161 V HA 0.544 4.664 4.120 -0.001 0.000 0.317 161 V C 0.943 177.067 176.094 0.051 0.000 1.070 161 V CA -0.236 62.094 62.300 0.049 0.000 1.008 161 V CB 1.746 33.583 31.823 0.023 0.000 1.070 161 V HN 0.779 nan 8.190 nan 0.000 0.457 162 N N 0.890 119.616 118.700 0.044 0.000 2.220 162 N HA -0.051 4.689 4.740 -0.001 0.000 0.182 162 N C -0.144 175.395 175.510 0.049 0.000 1.023 162 N CA 1.151 54.229 53.050 0.046 0.000 0.856 162 N CB 0.247 38.761 38.487 0.044 0.000 0.997 162 N HN 1.029 nan 8.380 nan 0.000 0.429 163 D N -0.401 120.032 120.400 0.055 0.000 2.879 163 D HA 0.091 4.730 4.640 -0.001 0.000 0.236 163 D C 0.285 176.646 176.300 0.101 0.000 1.171 163 D CA -0.506 53.542 54.000 0.078 0.000 0.868 163 D CB 1.311 42.170 40.800 0.098 0.000 1.598 163 D HN -0.003 nan 8.370 nan 0.000 0.497 164 L N 1.726 122.997 121.223 0.079 0.000 2.554 164 L HA 0.025 4.365 4.340 -0.001 0.000 0.226 164 L C 2.049 178.965 176.870 0.077 0.000 1.137 164 L CA 0.034 54.915 54.840 0.069 0.000 0.863 164 L CB -0.409 41.675 42.059 0.041 0.000 0.985 164 L HN 0.386 nan 8.230 nan 0.000 0.451 165 N N -0.214 118.537 118.700 0.084 0.000 2.061 165 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 165 N C 1.671 177.180 175.510 -0.003 0.000 1.030 165 N CA 1.536 54.598 53.050 0.019 0.000 0.856 165 N CB -0.435 38.035 38.487 -0.028 0.000 1.023 165 N HN 0.530 nan 8.380 nan 0.000 0.424 166 H N 1.106 120.168 119.070 -0.013 0.000 2.289 166 H HA -0.071 4.484 4.556 -0.000 0.000 0.296 166 H C 2.408 177.734 175.328 -0.004 0.000 1.091 166 H CA 1.018 57.051 56.048 -0.025 0.000 1.274 166 H CB -0.306 29.441 29.762 -0.024 0.000 1.364 166 H HN 0.167 nan 8.280 nan 0.000 0.490 167 L N 0.317 121.624 121.223 0.141 0.000 2.083 167 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 167 L C 2.643 179.537 176.870 0.039 0.000 1.083 167 L CA 0.597 55.481 54.840 0.073 0.000 0.752 167 L CB -0.121 41.956 42.059 0.029 0.000 0.899 167 L HN 0.071 nan 8.230 nan 0.000 0.433 168 V N -0.505 119.424 119.914 0.026 0.000 2.302 168 V HA -0.225 3.895 4.120 -0.001 0.000 0.243 168 V C 2.339 178.433 176.094 0.001 0.000 1.036 168 V CA 1.589 63.893 62.300 0.006 0.000 1.020 168 V CB -0.349 31.475 31.823 0.002 0.000 0.657 168 V HN 0.345 nan 8.190 nan 0.000 0.453 169 K N 0.190 120.583 120.400 -0.012 0.000 2.103 169 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 169 K C 2.179 178.768 176.600 -0.017 0.000 1.052 169 K CA 1.157 57.427 56.287 -0.029 0.000 0.945 169 K CB -0.533 31.930 32.500 -0.062 0.000 0.722 169 K HN 0.527 nan 8.250 nan 0.000 0.443 170 G N 0.069 108.869 108.800 0.001 0.000 2.432 170 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.219 170 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.219 170 G C 0.969 175.932 174.900 0.104 0.000 1.135 170 G CA 0.991 46.128 45.100 0.062 0.000 0.767 170 G HN 0.460 nan 8.290 nan 0.000 0.550 171 G N -0.707 108.130 108.800 0.061 0.000 2.159 171 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.227 171 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.227 171 G C 1.266 176.165 174.900 -0.002 0.000 0.986 171 G CA 0.471 45.585 45.100 0.023 0.000 0.651 171 G HN 0.443 nan 8.290 nan 0.000 0.523 172 R N -0.759 119.741 120.500 -0.001 0.000 2.246 172 R HA 0.237 4.576 4.340 -0.001 0.000 0.199 172 R C 1.181 177.410 176.300 -0.118 0.000 0.984 172 R CA 0.120 56.171 56.100 -0.082 0.000 1.015 172 R CB -0.298 29.919 30.300 -0.138 0.000 0.930 172 R HN 0.551 nan 8.270 nan 0.000 0.475 173 L N 2.469 123.646 121.223 -0.077 0.000 2.361 173 L HA 0.104 4.444 4.340 -0.001 0.000 0.278 173 L C -0.344 176.484 176.870 -0.071 0.000 1.113 173 L CA -0.012 54.776 54.840 -0.086 0.000 0.849 173 L CB 0.958 42.987 42.059 -0.050 0.000 1.155 173 L HN -0.014 nan 8.230 nan 0.000 0.452 174 S N 4.558 120.206 115.700 -0.087 0.000 2.564 174 S HA 0.146 4.615 4.470 -0.001 0.000 0.278 174 S C 0.862 175.437 174.600 -0.042 0.000 1.333 174 S CA -0.076 58.085 58.200 -0.065 0.000 1.048 174 S CB 0.488 63.642 63.200 -0.076 0.000 0.900 174 S HN 0.831 nan 8.310 nan 0.000 0.505 175 N N 0.827 119.508 118.700 -0.031 0.000 2.708 175 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 175 N C 1.011 176.510 175.510 -0.017 0.000 1.123 175 N CA 1.108 54.146 53.050 -0.021 0.000 0.739 175 N CB -1.318 37.158 38.487 -0.018 0.000 1.113 175 N HN 0.827 nan 8.380 nan 0.000 0.561 176 G N -0.696 108.093 108.800 -0.020 0.000 2.440 176 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 176 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 176 G C 1.470 176.364 174.900 -0.010 0.000 1.154 176 G CA 1.512 46.603 45.100 -0.015 0.000 0.767 176 G HN 0.745 nan 8.290 nan 0.000 0.552 177 S N 0.753 116.447 115.700 -0.010 0.000 2.447 177 S HA 0.266 4.736 4.470 -0.001 0.000 0.233 177 S C 2.416 177.012 174.600 -0.007 0.000 1.006 177 S CA 1.263 59.458 58.200 -0.008 0.000 0.957 177 S CB -0.142 63.053 63.200 -0.009 0.000 0.773 177 S HN 0.569 nan 8.310 nan 0.000 0.507 178 A N 2.051 124.866 122.820 -0.008 0.000 2.021 178 A HA 0.351 4.671 4.320 -0.001 0.000 0.216 178 A C 2.129 179.709 177.584 -0.005 0.000 1.163 178 A CA 0.872 52.905 52.037 -0.006 0.000 0.676 178 A CB -0.574 18.422 19.000 -0.007 0.000 0.818 178 A HN 0.796 nan 8.150 nan 0.000 0.453 179 I N -3.685 116.881 120.570 -0.006 0.000 4.057 179 I HA 0.295 4.465 4.170 -0.001 0.000 0.334 179 I C 1.798 177.914 176.117 -0.001 0.000 1.308 179 I CA -0.011 61.287 61.300 -0.004 0.000 1.125 179 I CB 0.040 38.037 38.000 -0.005 0.000 1.034 179 I HN 0.192 nan 8.210 nan 0.000 0.401 180 I N 2.578 123.148 120.570 -0.001 0.000 2.208 180 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 180 I C 2.395 178.515 176.117 0.004 0.000 1.097 180 I CA 2.021 63.323 61.300 0.002 0.000 1.363 180 I CB -0.244 37.757 38.000 0.001 0.000 1.051 180 I HN 0.345 nan 8.210 nan 0.000 0.413 181 G N 0.714 109.515 108.800 0.002 0.000 2.485 181 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.221 181 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.221 181 G C 1.299 176.201 174.900 0.004 0.000 1.115 181 G CA 0.936 46.037 45.100 0.002 0.000 0.751 181 G HN 0.415 nan 8.290 nan 0.000 0.567 182 N N -0.029 118.673 118.700 0.003 0.000 2.416 182 N HA 0.085 4.824 4.740 -0.001 0.000 0.177 182 N C 1.944 177.458 175.510 0.007 0.000 1.036 182 N CA 0.398 53.450 53.050 0.004 0.000 0.901 182 N CB 0.117 38.605 38.487 0.001 0.000 0.976 182 N HN 0.343 nan 8.380 nan 0.000 0.444 183 L N -0.194 121.035 121.223 0.009 0.000 2.590 183 L HA 0.238 4.578 4.340 -0.001 0.000 0.227 183 L C 1.861 178.741 176.870 0.017 0.000 1.099 183 L CA 0.032 54.881 54.840 0.014 0.000 0.872 183 L CB 0.023 42.091 42.059 0.015 0.000 1.088 183 L HN -0.008 nan 8.230 nan 0.000 0.479 184 L N -0.403 120.829 121.223 0.015 0.000 2.083 184 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 184 L C 2.279 179.160 176.870 0.018 0.000 1.083 184 L CA 1.171 56.022 54.840 0.017 0.000 0.752 184 L CB -0.225 41.842 42.059 0.014 0.000 0.899 184 L HN 0.198 nan 8.230 nan 0.000 0.433 185 S N -0.573 115.136 115.700 0.016 0.000 2.603 185 S HA 0.179 4.648 4.470 -0.001 0.000 0.220 185 S C 0.544 175.155 174.600 0.018 0.000 0.967 185 S CA 0.081 58.290 58.200 0.015 0.000 0.920 185 S CB -0.237 62.970 63.200 0.012 0.000 0.773 185 S HN 0.336 nan 8.310 nan 0.000 0.529 186 I N -3.211 117.371 120.570 0.021 0.000 3.457 186 I HA 0.623 4.793 4.170 -0.001 0.000 0.307 186 I C -0.882 175.254 176.117 0.031 0.000 1.138 186 I CA -1.139 60.176 61.300 0.024 0.000 0.974 186 I CB 1.373 39.385 38.000 0.021 0.000 1.324 186 I HN -0.485 nan 8.210 nan 0.000 0.485 187 K N 2.689 123.111 120.400 0.037 0.000 2.562 187 K HA 0.461 4.780 4.320 -0.001 0.000 0.206 187 K C -2.661 173.973 176.600 0.058 0.000 1.033 187 K CA -1.619 54.696 56.287 0.047 0.000 1.029 187 K CB 1.139 33.668 32.500 0.049 0.000 1.393 187 K HN 0.425 nan 8.250 nan 0.000 0.539 188 P HA 0.100 nan 4.420 nan 0.000 0.275 188 P C -0.001 177.357 177.300 0.098 0.000 1.228 188 P CA -0.403 62.738 63.100 0.069 0.000 0.786 188 P CB 1.080 32.811 31.700 0.052 0.000 0.927 189 V N 4.133 124.131 119.914 0.140 0.000 2.432 189 V HA 0.254 4.374 4.120 -0.001 0.000 0.275 189 V C 0.695 176.907 176.094 0.197 0.000 1.043 189 V CA -0.262 62.159 62.300 0.202 0.000 0.925 189 V CB 0.442 32.451 31.823 0.310 0.000 0.985 189 V HN 0.357 nan 8.190 nan 0.000 0.466 190 L N 5.504 126.805 121.223 0.130 0.000 2.319 190 L HA 0.782 5.122 4.340 -0.001 0.000 0.267 190 L C -0.260 176.575 176.870 -0.058 0.000 1.011 190 L CA -0.649 54.228 54.840 0.062 0.000 0.818 190 L CB 1.957 44.014 42.059 -0.003 0.000 1.316 190 L HN 0.858 nan 8.230 nan 0.000 0.432 191 H N -0.200 118.646 119.070 -0.373 0.000 2.960 191 H HA 0.436 4.992 4.556 -0.001 0.000 0.323 191 H C -1.815 173.275 175.328 -0.397 0.000 1.326 191 H CA -1.399 54.245 56.048 -0.673 0.000 1.124 191 H CB 0.822 29.643 29.762 -1.569 0.000 1.853 191 H HN 0.298 nan 8.280 nan 0.000 0.536 192 F N 1.670 121.228 119.950 -0.653 0.000 2.420 192 F HA 0.182 4.709 4.527 0.000 0.000 0.352 192 F C 1.276 176.658 175.800 -0.698 0.000 1.108 192 F CA -0.320 57.359 58.000 -0.535 0.000 1.162 192 F CB 0.579 39.391 39.000 -0.313 0.000 1.118 192 F HN 0.446 nan 8.300 nan 0.000 0.510 193 N N 2.213 120.661 118.700 -0.421 0.000 2.202 193 N HA -0.083 4.656 4.740 -0.001 0.000 0.218 193 N C 1.195 176.633 175.510 -0.120 0.000 1.328 193 N CA 0.331 53.213 53.050 -0.280 0.000 0.884 193 N CB 0.355 38.735 38.487 -0.178 0.000 1.106 193 N HN 0.609 nan 8.380 nan 0.000 0.439 194 E N 0.226 120.389 120.200 -0.062 0.000 2.204 194 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 194 E C 0.422 176.997 176.600 -0.042 0.000 0.989 194 E CA 0.986 57.370 56.400 -0.026 0.000 0.824 194 E CB 0.060 29.760 29.700 -0.000 0.000 0.756 194 E HN 0.522 nan 8.360 nan 0.000 0.477 195 E N -0.664 119.502 120.200 -0.057 0.000 2.479 195 E HA 0.109 4.459 4.350 -0.001 0.000 0.193 195 E C 0.776 177.336 176.600 -0.066 0.000 1.049 195 E CA 0.381 56.740 56.400 -0.069 0.000 0.870 195 E CB 0.773 30.435 29.700 -0.063 0.000 0.944 195 E HN 0.289 nan 8.360 nan 0.000 0.492 196 G N 1.532 110.318 108.800 -0.024 0.000 2.176 196 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.252 196 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.252 196 G C -0.005 174.918 174.900 0.038 0.000 1.024 196 G CA 0.171 45.339 45.100 0.113 0.000 0.755 196 G HN 0.155 nan 8.290 nan 0.000 0.507 197 K N -0.364 119.948 120.400 -0.146 0.000 2.098 197 K HA 0.572 4.892 4.320 -0.001 0.000 0.261 197 K C 0.759 177.052 176.600 -0.512 0.000 0.987 197 K CA -0.778 55.344 56.287 -0.275 0.000 0.916 197 K CB 1.259 33.650 32.500 -0.181 0.000 1.039 197 K HN 0.236 nan 8.250 nan 0.000 0.455 198 I N 3.330 123.547 120.570 -0.588 0.000 2.352 198 I HA 0.099 4.269 4.170 -0.001 0.000 0.290 198 I C 0.267 176.199 176.117 -0.307 0.000 1.036 198 I CA -0.565 60.373 61.300 -0.603 0.000 1.336 198 I CB 0.633 38.274 38.000 -0.599 0.000 1.407 198 I HN 0.290 nan 8.210 nan 0.000 0.497 199 V N 4.487 124.266 119.914 -0.225 0.000 3.141 199 V HA 0.559 4.678 4.120 -0.001 0.000 0.312 199 V C -0.253 175.874 176.094 0.055 0.000 1.157 199 V CA -0.837 61.425 62.300 -0.064 0.000 1.041 199 V CB 2.013 33.822 31.823 -0.023 0.000 1.071 199 V HN 0.331 nan 8.190 nan 0.000 0.441 200 V N 2.394 122.346 119.914 0.062 0.000 2.470 200 V HA 0.129 4.249 4.120 -0.001 0.000 0.276 200 V C 0.781 176.948 176.094 0.121 0.000 1.040 200 V CA 0.286 62.636 62.300 0.082 0.000 1.008 200 V CB -0.078 31.766 31.823 0.035 0.000 0.990 200 V HN 0.980 nan 8.190 nan 0.000 0.477 201 Y N 4.028 124.310 120.300 -0.029 0.000 2.176 201 Y HA 0.107 4.657 4.550 -0.000 0.000 0.291 201 Y C 1.175 177.041 175.900 -0.056 0.000 1.122 201 Y CA 1.526 59.515 58.100 -0.185 0.000 1.128 201 Y CB 0.482 38.755 38.460 -0.311 0.000 1.005 201 Y HN 0.655 nan 8.280 nan 0.000 0.509 202 E N 0.209 120.426 120.200 0.028 0.000 2.321 202 E HA 0.234 4.584 4.350 -0.001 0.000 0.278 202 E C -1.475 175.142 176.600 0.028 0.000 0.902 202 E CA -0.773 55.601 56.400 -0.044 0.000 0.758 202 E CB 1.330 31.034 29.700 0.006 0.000 1.213 202 E HN 0.016 nan 8.360 nan 0.000 0.426 203 K N 2.341 122.739 120.400 -0.002 0.000 2.338 203 K HA 0.270 4.590 4.320 -0.001 0.000 0.290 203 K C -0.877 175.737 176.600 0.024 0.000 1.069 203 K CA -0.165 56.130 56.287 0.014 0.000 0.941 203 K CB 0.967 33.468 32.500 0.001 0.000 1.023 203 K HN 0.153 nan 8.250 nan 0.000 0.477 204 V N 4.114 124.052 119.914 0.041 0.000 2.555 204 V HA 0.262 4.381 4.120 -0.001 0.000 0.302 204 V C 1.016 177.131 176.094 0.035 0.000 1.038 204 V CA -0.787 61.538 62.300 0.042 0.000 0.887 204 V CB 1.690 33.550 31.823 0.063 0.000 0.991 204 V HN 0.769 nan 8.190 nan 0.000 0.434 205 R N 1.037 121.553 120.500 0.027 0.000 2.100 205 R HA 0.069 4.409 4.340 -0.001 0.000 0.220 205 R C 0.917 177.232 176.300 0.025 0.000 1.091 205 R CA 0.858 56.971 56.100 0.023 0.000 0.986 205 R CB 0.262 30.572 30.300 0.016 0.000 0.888 205 R HN 0.695 nan 8.270 nan 0.000 0.444 206 T N -0.934 113.636 114.554 0.027 0.000 2.932 206 T HA 0.080 4.430 4.350 -0.001 0.000 0.289 206 T C 0.757 175.477 174.700 0.034 0.000 1.039 206 T CA -0.748 61.368 62.100 0.027 0.000 1.024 206 T CB 2.100 70.981 68.868 0.022 0.000 1.090 206 T HN 0.059 nan 8.240 nan 0.000 0.496 207 E N 1.764 121.984 120.200 0.033 0.000 2.072 207 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 207 E C 1.674 178.296 176.600 0.037 0.000 0.985 207 E CA 1.221 57.644 56.400 0.039 0.000 0.801 207 E CB 0.051 29.772 29.700 0.035 0.000 0.750 207 E HN 0.620 nan 8.360 nan 0.000 0.452 208 K N 0.225 120.642 120.400 0.029 0.000 2.001 208 K HA -0.225 4.095 4.320 -0.001 0.000 0.214 208 K C 2.583 179.199 176.600 0.027 0.000 1.050 208 K CA 2.637 58.939 56.287 0.024 0.000 0.934 208 K CB -0.277 32.233 32.500 0.017 0.000 0.718 208 K HN 0.033 nan 8.250 nan 0.000 0.443 209 K N 0.722 121.138 120.400 0.027 0.000 2.148 209 K HA -0.000 4.320 4.320 -0.001 0.000 0.204 209 K C 2.103 178.729 176.600 0.043 0.000 1.050 209 K CA 1.548 57.852 56.287 0.029 0.000 0.942 209 K CB -1.014 31.502 32.500 0.026 0.000 0.724 209 K HN 0.352 nan 8.250 nan 0.000 0.446 210 A N 1.137 123.988 122.820 0.052 0.000 1.865 210 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 210 A C 2.484 180.116 177.584 0.079 0.000 1.191 210 A CA 1.681 53.762 52.037 0.073 0.000 0.623 210 A CB -0.406 18.639 19.000 0.076 0.000 0.826 210 A HN 0.455 nan 8.150 nan 0.000 0.444 211 L N -0.894 120.367 121.223 0.065 0.000 2.056 211 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 211 L C 2.622 179.517 176.870 0.042 0.000 1.078 211 L CA 1.552 56.430 54.840 0.064 0.000 0.749 211 L CB -0.478 41.611 42.059 0.050 0.000 0.901 211 L HN 0.354 nan 8.230 nan 0.000 0.433 212 K N -0.051 120.366 120.400 0.027 0.000 2.026 212 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 212 K C 2.278 178.881 176.600 0.004 0.000 1.048 212 K CA 1.273 57.564 56.287 0.007 0.000 0.929 212 K CB -0.175 32.328 32.500 0.006 0.000 0.713 212 K HN 0.025 nan 8.250 nan 0.000 0.439 213 R N 1.573 122.090 120.500 0.029 0.000 2.105 213 R HA -0.076 4.264 4.340 -0.001 0.000 0.239 213 R C 2.120 178.440 176.300 0.033 0.000 1.135 213 R CA 1.147 57.271 56.100 0.040 0.000 0.967 213 R CB -0.559 29.787 30.300 0.076 0.000 0.861 213 R HN 0.146 nan 8.270 nan 0.000 0.442 214 L N -0.539 120.724 121.223 0.068 0.000 2.012 214 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 214 L C 2.475 179.297 176.870 -0.081 0.000 1.073 214 L CA 1.554 56.459 54.840 0.107 0.000 0.748 214 L CB -0.706 41.485 42.059 0.220 0.000 0.891 214 L HN 0.348 nan 8.230 nan 0.000 0.431 215 A N -0.149 122.613 122.820 -0.097 0.000 1.908 215 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 215 A C 2.130 179.595 177.584 -0.199 0.000 1.181 215 A CA 1.951 53.881 52.037 -0.179 0.000 0.627 215 A CB -0.513 18.416 19.000 -0.117 0.000 0.818 215 A HN 0.480 nan 8.150 nan 0.000 0.445 216 E N -0.462 119.659 120.200 -0.131 0.000 2.110 216 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 216 E C 1.843 178.341 176.600 -0.170 0.000 0.988 216 E CA 1.160 57.488 56.400 -0.121 0.000 0.804 216 E CB -0.255 29.408 29.700 -0.062 0.000 0.745 216 E HN 0.717 nan 8.360 nan 0.000 0.458 217 I N 0.409 120.850 120.570 -0.214 0.000 2.252 217 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 217 I C 2.235 178.092 176.117 -0.434 0.000 1.102 217 I CA 0.637 61.742 61.300 -0.325 0.000 1.385 217 I CB -0.148 37.567 38.000 -0.475 0.000 1.064 217 I HN 0.002 nan 8.210 nan 0.000 0.414 218 V N 1.024 120.574 119.914 -0.606 0.000 2.324 218 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 218 V C 2.502 178.347 176.094 -0.415 0.000 1.060 218 V CA 2.011 63.880 62.300 -0.719 0.000 1.042 218 V CB -0.714 30.606 31.823 -0.838 0.000 0.650 218 V HN 0.416 nan 8.190 nan 0.000 0.450 219 K N -0.228 119.990 120.400 -0.303 0.000 2.097 219 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 219 K C 1.135 177.637 176.600 -0.164 0.000 1.050 219 K CA 0.772 56.938 56.287 -0.203 0.000 0.938 219 K CB 0.063 32.471 32.500 -0.154 0.000 0.718 219 K HN 0.601 nan 8.250 nan 0.000 0.442 223 A N 2.563 125.368 122.820 -0.024 0.000 2.070 223 A HA 0.044 4.364 4.320 -0.001 0.000 0.220 223 A C 1.887 179.517 177.584 0.076 0.000 1.159 223 A CA 1.682 53.731 52.037 0.020 0.000 0.656 223 A CB -0.576 18.421 19.000 -0.005 0.000 0.800 223 A HN 0.747 nan 8.150 nan 0.000 0.453 224 D N -2.107 118.378 120.400 0.143 0.000 2.340 224 D HA 0.392 5.032 4.640 -0.001 0.000 0.217 224 D C 0.752 177.140 176.300 0.146 0.000 1.081 224 D CA 0.872 54.957 54.000 0.141 0.000 0.842 224 D CB -0.021 40.857 40.800 0.131 0.000 0.934 224 D HN 0.460 nan 8.370 nan 0.000 0.511 225 G N -0.646 108.275 108.800 0.202 0.000 2.335 225 G HA2 0.187 4.146 3.960 -0.001 0.000 0.291 225 G HA3 0.187 4.146 3.960 -0.001 0.000 0.291 225 G C -1.722 173.171 174.900 -0.010 0.000 1.261 225 G CA -0.819 44.288 45.100 0.011 0.000 0.871 225 G HN -0.051 nan 8.290 nan 0.000 0.491 226 E N 0.400 120.469 120.200 -0.218 0.000 2.109 226 E HA 0.498 4.848 4.350 -0.001 0.000 0.278 226 E C -1.462 174.964 176.600 -0.290 0.000 0.954 226 E CA -0.164 56.154 56.400 -0.137 0.000 0.779 226 E CB 1.631 31.271 29.700 -0.100 0.000 1.093 226 E HN 0.393 nan 8.360 nan 0.000 0.401 227 Y N 0.836 121.125 120.300 -0.020 0.000 2.409 227 Y HA 0.171 4.721 4.550 0.000 0.000 0.343 227 Y C 0.442 176.334 175.900 -0.014 0.000 0.973 227 Y CA -1.000 57.093 58.100 -0.013 0.000 1.064 227 Y CB 1.475 39.928 38.460 -0.012 0.000 1.207 227 Y HN 0.261 nan 8.280 nan 0.000 0.452 228 D N 4.172 124.653 120.400 0.135 0.000 2.383 228 D HA 0.247 4.887 4.640 -0.001 0.000 0.252 228 D C -0.384 175.984 176.300 0.112 0.000 1.166 228 D CA 0.585 54.642 54.000 0.094 0.000 0.879 228 D CB 0.945 41.782 40.800 0.063 0.000 1.164 228 D HN 0.397 nan 8.370 nan 0.000 0.462 229 I N 1.235 121.845 120.570 0.067 0.000 2.404 229 I HA 0.501 4.671 4.170 -0.001 0.000 0.293 229 I C -0.004 176.139 176.117 0.043 0.000 0.992 229 I CA -0.910 60.417 61.300 0.045 0.000 1.149 229 I CB 1.907 39.888 38.000 -0.031 0.000 1.315 229 I HN 0.227 nan 8.210 nan 0.000 0.446 230 A N 7.331 130.189 122.820 0.065 0.000 2.343 230 A HA 0.792 5.111 4.320 -0.001 0.000 0.308 230 A C -0.710 176.913 177.584 0.065 0.000 1.092 230 A CA -0.470 51.582 52.037 0.025 0.000 0.751 230 A CB 0.751 19.732 19.000 -0.033 0.000 1.203 230 A HN 0.679 nan 8.150 nan 0.000 0.452 231 I N 2.980 123.579 120.570 0.048 0.000 2.331 231 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 231 I C -0.706 175.392 176.117 -0.032 0.000 0.998 231 I CA -0.150 61.196 61.300 0.078 0.000 1.267 231 I CB 1.164 39.234 38.000 0.116 0.000 1.386 231 I HN 0.482 nan 8.210 nan 0.000 0.476 232 I N 6.055 126.572 120.570 -0.089 0.000 2.545 232 I HA 0.448 4.618 4.170 -0.001 0.000 0.292 232 I C -0.618 175.321 176.117 -0.296 0.000 1.040 232 I CA -0.529 60.502 61.300 -0.447 0.000 1.068 232 I CB 1.859 39.333 38.000 -0.876 0.000 1.251 232 I HN 0.650 nan 8.210 nan 0.000 0.424 233 H N 1.501 120.337 119.070 -0.390 0.000 2.961 233 H HA 0.706 5.261 4.556 -0.001 0.000 0.371 233 H C -1.118 174.362 175.328 0.253 0.000 1.190 233 H CA -1.118 54.964 56.048 0.056 0.000 1.138 233 H CB 1.613 31.399 29.762 0.040 0.000 1.816 233 H HN 0.401 nan 8.280 nan 0.000 0.551 234 S N 2.788 118.768 115.700 0.468 0.000 2.567 234 S HA 0.301 4.771 4.470 -0.001 0.000 0.262 234 S C -0.111 174.642 174.600 0.255 0.000 1.237 234 S CA -1.050 57.377 58.200 0.378 0.000 1.093 234 S CB -0.213 63.230 63.200 0.407 0.000 1.095 234 S HN 0.777 nan 8.310 nan 0.000 0.489 235 R N 0.336 120.958 120.500 0.205 0.000 3.267 235 R HA -0.191 4.149 4.340 -0.001 0.000 0.254 235 R C 0.077 176.475 176.300 0.163 0.000 0.993 235 R CA 0.869 57.038 56.100 0.114 0.000 0.670 235 R CB -2.207 27.935 30.300 -0.262 0.000 1.125 235 R HN 0.965 nan 8.270 nan 0.000 0.434 236 A N 0.396 123.403 122.820 0.312 0.000 2.959 236 A HA 0.175 4.494 4.320 -0.001 0.000 0.280 236 A C 1.290 178.699 177.584 -0.292 0.000 0.953 236 A CA -0.187 51.872 52.037 0.037 0.000 1.047 236 A CB 0.756 19.827 19.000 0.119 0.000 1.147 236 A HN 0.249 nan 8.150 nan 0.000 0.489 237 Q N 0.980 120.543 119.800 -0.394 0.000 2.065 237 Q HA -0.272 4.068 4.340 -0.001 0.000 0.213 237 Q C 1.109 176.943 176.000 -0.276 0.000 1.012 237 Q CA 2.866 58.402 55.803 -0.446 0.000 0.876 237 Q CB -0.125 28.500 28.738 -0.188 0.000 0.954 237 Q HN 0.656 nan 8.270 nan 0.000 0.413 238 D N -0.711 119.598 120.400 -0.152 0.000 2.144 238 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 238 D C 1.669 177.928 176.300 -0.068 0.000 0.984 238 D CA 1.228 55.174 54.000 -0.090 0.000 0.834 238 D CB -0.087 40.681 40.800 -0.052 0.000 0.955 238 D HN 0.407 nan 8.370 nan 0.000 0.465 239 K N 0.574 120.936 120.400 -0.064 0.000 2.148 239 K HA 0.008 4.327 4.320 -0.001 0.000 0.204 239 K C 2.054 178.644 176.600 -0.016 0.000 1.050 239 K CA 1.009 57.286 56.287 -0.017 0.000 0.942 239 K CB 0.044 32.556 32.500 0.020 0.000 0.724 239 K HN 0.026 nan 8.250 nan 0.000 0.446 240 A N 1.896 124.663 122.820 -0.089 0.000 1.898 240 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 240 A C 1.938 179.515 177.584 -0.012 0.000 1.183 240 A CA 0.999 53.001 52.037 -0.059 0.000 0.622 240 A CB -0.220 18.670 19.000 -0.183 0.000 0.824 240 A HN 0.250 nan 8.150 nan 0.000 0.444 241 E N -0.663 119.496 120.200 -0.067 0.000 2.110 241 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 241 E C 2.206 178.842 176.600 0.060 0.000 0.988 241 E CA 1.360 57.744 56.400 -0.026 0.000 0.804 241 E CB -0.118 29.535 29.700 -0.079 0.000 0.745 241 E HN 0.695 nan 8.360 nan 0.000 0.458 242 Q N 1.293 121.109 119.800 0.026 0.000 2.002 242 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 242 Q C 2.117 178.147 176.000 0.050 0.000 0.988 242 Q CA 1.419 57.243 55.803 0.034 0.000 0.843 242 Q CB -0.503 28.245 28.738 0.017 0.000 0.908 242 Q HN 0.272 nan 8.270 nan 0.000 0.420 243 L N -0.188 121.068 121.223 0.056 0.000 2.079 243 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 243 L C 2.169 179.067 176.870 0.046 0.000 1.081 243 L CA 2.032 56.900 54.840 0.047 0.000 0.752 243 L CB -1.148 40.953 42.059 0.070 0.000 0.896 243 L HN 0.508 nan 8.230 nan 0.000 0.433 244 Y N 0.443 120.721 120.300 -0.036 0.000 2.128 244 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 244 Y C 2.415 178.288 175.900 -0.044 0.000 1.154 244 Y CA 2.238 60.312 58.100 -0.043 0.000 1.149 244 Y CB -0.224 38.212 38.460 -0.039 0.000 0.976 244 Y HN 0.366 nan 8.280 nan 0.000 0.505 245 N N 0.386 119.165 118.700 0.131 0.000 2.142 245 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 245 N C 1.948 177.428 175.510 -0.050 0.000 1.023 245 N CA 1.695 54.769 53.050 0.041 0.000 0.852 245 N CB -0.684 37.846 38.487 0.072 0.000 0.998 245 N HN 0.405 nan 8.380 nan 0.000 0.424 246 L N 0.704 121.902 121.223 -0.041 0.000 2.081 246 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 246 L C 2.163 178.963 176.870 -0.116 0.000 1.080 246 L CA 0.960 55.761 54.840 -0.065 0.000 0.754 246 L CB -0.364 41.665 42.059 -0.049 0.000 0.893 246 L HN 0.137 nan 8.230 nan 0.000 0.433 247 L N -1.193 119.930 121.223 -0.167 0.000 2.270 247 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 247 L C 2.787 179.502 176.870 -0.258 0.000 1.104 247 L CA 0.595 55.300 54.840 -0.225 0.000 0.804 247 L CB -0.567 41.332 42.059 -0.266 0.000 0.937 247 L HN 0.204 nan 8.230 nan 0.000 0.450 248 A N 0.532 123.167 122.820 -0.307 0.000 1.877 248 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 248 A C 2.370 179.864 177.584 -0.150 0.000 1.186 248 A CA 1.890 53.763 52.037 -0.273 0.000 0.620 248 A CB -0.412 18.435 19.000 -0.256 0.000 0.822 248 A HN 0.282 nan 8.150 nan 0.000 0.443 249 K N -0.262 120.071 120.400 -0.113 0.000 2.063 249 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 249 K C 1.868 178.418 176.600 -0.083 0.000 1.048 249 K CA 1.307 57.548 56.287 -0.078 0.000 0.928 249 K CB -0.307 32.158 32.500 -0.059 0.000 0.713 249 K HN 0.375 nan 8.250 nan 0.000 0.442 250 A N -0.143 122.614 122.820 -0.104 0.000 2.209 250 A HA 0.127 4.446 4.320 -0.001 0.000 0.212 250 A C 1.337 178.864 177.584 -0.096 0.000 1.158 250 A CA 1.089 53.067 52.037 -0.099 0.000 0.742 250 A CB -0.415 18.515 19.000 -0.118 0.000 0.790 250 A HN 0.616 nan 8.150 nan 0.000 0.472 251 G N -1.845 106.894 108.800 -0.101 0.000 2.159 251 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.227 251 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.227 251 G C 0.429 175.269 174.900 -0.100 0.000 0.986 251 G CA 0.253 45.300 45.100 -0.088 0.000 0.651 251 G HN 0.521 nan 8.290 nan 0.000 0.523 252 L N 0.246 121.386 121.223 -0.137 0.000 2.818 252 L HA 0.348 4.687 4.340 -0.001 0.000 0.243 252 L C 2.212 178.980 176.870 -0.170 0.000 1.185 252 L CA 0.269 55.024 54.840 -0.143 0.000 0.988 252 L CB 0.330 42.290 42.059 -0.165 0.000 1.292 252 L HN 0.190 nan 8.230 nan 0.000 0.519 253 K N 0.798 121.083 120.400 -0.193 0.000 2.218 253 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 253 K C 1.040 177.578 176.600 -0.104 0.000 1.046 253 K CA 1.492 57.644 56.287 -0.226 0.000 0.933 253 K CB 0.186 32.581 32.500 -0.175 0.000 0.728 253 K HN 0.375 nan 8.250 nan 0.000 0.454 254 D N 0.939 121.300 120.400 -0.065 0.000 2.117 254 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 254 D C 0.224 176.522 176.300 -0.004 0.000 0.982 254 D CA 1.062 55.049 54.000 -0.023 0.000 0.828 254 D CB 0.049 40.837 40.800 -0.021 0.000 0.967 254 D HN 0.262 nan 8.370 nan 0.000 0.464 255 D N 0.692 121.086 120.400 -0.010 0.000 3.163 255 D HA 0.166 4.806 4.640 -0.001 0.000 0.284 255 D C -0.432 175.874 176.300 0.010 0.000 1.368 255 D CA -0.219 53.788 54.000 0.010 0.000 0.895 255 D CB 0.725 41.536 40.800 0.019 0.000 1.061 255 D HN 0.018 nan 8.370 nan 0.000 0.496 256 L N 0.977 122.212 121.223 0.020 0.000 2.376 256 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 256 L C -0.730 176.226 176.870 0.143 0.000 0.987 256 L CA -0.363 54.501 54.840 0.041 0.000 0.828 256 L CB 2.147 44.164 42.059 -0.069 0.000 1.249 256 L HN -0.095 nan 8.230 nan 0.000 0.409 257 E N 4.220 124.485 120.200 0.109 0.000 2.293 257 E HA 0.538 4.887 4.350 -0.001 0.000 0.270 257 E C -1.408 175.217 176.600 0.042 0.000 0.879 257 E CA -0.707 55.740 56.400 0.077 0.000 0.756 257 E CB 1.875 31.591 29.700 0.028 0.000 1.208 257 E HN 0.578 nan 8.360 nan 0.000 0.428 258 I N 4.317 124.889 120.570 0.003 0.000 2.336 258 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 258 I C -0.277 175.785 176.117 -0.093 0.000 0.991 258 I CA -0.783 60.502 61.300 -0.025 0.000 1.227 258 I CB 1.326 39.307 38.000 -0.032 0.000 1.366 258 I HN 0.273 nan 8.210 nan 0.000 0.466 259 V N 1.612 121.403 119.914 -0.204 0.000 3.078 259 V HA 0.628 4.747 4.120 -0.001 0.000 0.311 259 V C -0.309 175.491 176.094 -0.490 0.000 1.138 259 V CA -0.546 61.507 62.300 -0.413 0.000 1.007 259 V CB 1.825 33.082 31.823 -0.944 0.000 1.045 259 V HN 0.612 nan 8.190 nan 0.000 0.432 260 S N 1.389 116.821 115.700 -0.447 0.000 2.654 260 S HA 0.802 5.272 4.470 -0.001 0.000 0.283 260 S C -0.608 173.773 174.600 -0.365 0.000 1.180 260 S CA -0.238 57.666 58.200 -0.493 0.000 1.021 260 S CB 0.921 63.959 63.200 -0.270 0.000 1.018 260 S HN 0.549 nan 8.310 nan 0.000 0.532 261 F N 1.032 120.908 119.950 -0.123 0.000 2.380 261 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 261 F C 1.268 177.059 175.800 -0.015 0.000 1.136 261 F CA -0.277 57.705 58.000 -0.030 0.000 1.171 261 F CB 0.296 39.286 39.000 -0.015 0.000 1.230 261 F HN 0.626 nan 8.300 nan 0.000 0.554 262 G N -0.212 108.696 108.800 0.180 0.000 2.568 262 G HA2 0.428 4.388 3.960 -0.001 0.000 0.293 262 G HA3 0.428 4.388 3.960 -0.001 0.000 0.293 262 G C 0.946 175.711 174.900 -0.225 0.000 1.347 262 G CA -0.348 44.745 45.100 -0.010 0.000 1.039 262 G HN 0.850 nan 8.290 nan 0.000 0.523 263 G N -1.322 107.172 108.800 -0.510 0.000 2.443 263 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.219 263 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.219 263 G C 1.604 176.172 174.900 -0.554 0.000 1.131 263 G CA 1.260 45.682 45.100 -1.130 0.000 0.775 263 G HN 0.408 nan 8.290 nan 0.000 0.547 264 V N 1.177 120.941 119.914 -0.250 0.000 2.233 264 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 264 V C 2.730 178.831 176.094 0.013 0.000 1.050 264 V CA 1.865 64.121 62.300 -0.074 0.000 1.010 264 V CB -0.372 31.433 31.823 -0.029 0.000 0.637 264 V HN 0.402 nan 8.190 nan 0.000 0.444 265 I N -0.009 120.542 120.570 -0.032 0.000 2.480 265 I HA -0.070 4.099 4.170 -0.001 0.000 0.251 265 I C 2.628 178.639 176.117 -0.176 0.000 1.124 265 I CA 0.993 62.240 61.300 -0.089 0.000 1.444 265 I CB -0.599 37.291 38.000 -0.182 0.000 1.098 265 I HN 0.243 nan 8.210 nan 0.000 0.428 266 A N 0.865 123.585 122.820 -0.166 0.000 1.917 266 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 266 A C 2.381 179.941 177.584 -0.041 0.000 1.182 266 A CA 2.692 54.664 52.037 -0.108 0.000 0.633 266 A CB -1.275 17.649 19.000 -0.125 0.000 0.819 266 A HN 0.382 nan 8.150 nan 0.000 0.448 267 T N -0.754 113.800 114.554 0.000 0.000 2.685 267 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 267 T C 1.694 176.351 174.700 -0.072 0.000 1.034 267 T CA 1.844 63.953 62.100 0.014 0.000 1.149 267 T CB -0.472 68.322 68.868 -0.122 0.000 0.860 267 T HN 0.688 nan 8.240 nan 0.000 0.449 268 H N -1.047 118.040 119.070 0.027 0.000 2.547 268 H HA 0.255 4.811 4.556 -0.000 0.000 0.272 268 H C 1.685 177.008 175.328 -0.007 0.000 0.971 268 H CA 0.453 56.516 56.048 0.024 0.000 1.245 268 H CB 0.220 29.961 29.762 -0.035 0.000 1.440 268 H HN 0.215 nan 8.280 nan 0.000 0.540 269 L N -0.217 120.984 121.223 -0.037 0.000 2.408 269 L HA 0.225 4.565 4.340 -0.001 0.000 0.215 269 L C 1.032 177.751 176.870 -0.251 0.000 1.081 269 L CA 1.103 55.863 54.840 -0.133 0.000 0.840 269 L CB 0.094 41.986 42.059 -0.277 0.000 1.002 269 L HN 0.390 nan 8.230 nan 0.000 0.468 270 G N -0.028 108.435 108.800 -0.560 0.000 2.746 270 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.685 270 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.685 270 G C -0.303 174.431 174.900 -0.276 0.000 1.350 270 G CA -0.269 44.214 45.100 -1.028 0.000 0.837 270 G HN 0.217 nan 8.290 nan 0.000 0.564 271 E N -0.097 120.048 120.200 -0.092 0.000 2.374 271 E HA 0.477 4.827 4.350 -0.001 0.000 0.260 271 E C 1.490 178.129 176.600 0.064 0.000 1.101 271 E CA 0.695 57.176 56.400 0.136 0.000 0.907 271 E CB 0.339 30.171 29.700 0.220 0.000 1.014 271 E HN 2.402 nan 8.360 nan 0.000 0.427 272 G N 1.475 110.332 108.800 0.095 0.000 2.162 272 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 272 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 272 G C 0.208 175.172 174.900 0.107 0.000 0.976 272 G CA 0.178 45.329 45.100 0.085 0.000 0.655 272 G HN 0.789 nan 8.290 nan 0.000 0.533 273 A N -0.853 122.045 122.820 0.130 0.000 2.371 273 A HA 0.777 5.097 4.320 -0.001 0.000 0.257 273 A C 0.257 178.003 177.584 0.270 0.000 1.089 273 A CA 0.459 52.586 52.037 0.150 0.000 0.794 273 A CB 1.619 20.662 19.000 0.072 0.000 1.029 273 A HN 1.546 nan 8.150 nan 0.000 0.488 274 V N 0.626 120.689 119.914 0.249 0.000 2.841 274 V HA 0.821 4.941 4.120 -0.001 0.000 0.310 274 V C -0.135 176.127 176.094 0.279 0.000 1.090 274 V CA 0.408 62.877 62.300 0.282 0.000 0.930 274 V CB 1.839 33.774 31.823 0.188 0.000 1.014 274 V HN 1.796 nan 8.190 nan 0.000 0.425 275 A N 4.889 127.889 122.820 0.299 0.000 2.593 275 A HA 0.988 5.307 4.320 -0.001 0.000 0.290 275 A C -1.365 176.364 177.584 0.241 0.000 1.126 275 A CA -0.498 51.690 52.037 0.252 0.000 0.695 275 A CB 1.816 21.041 19.000 0.376 0.000 1.290 275 A HN 1.649 nan 8.150 nan 0.000 0.414 276 F N -0.877 119.173 119.950 0.166 0.000 2.593 276 F HA 0.915 5.441 4.527 -0.001 0.000 0.320 276 F C 0.105 175.972 175.800 0.112 0.000 1.060 276 F CA -0.617 57.438 58.000 0.093 0.000 0.940 276 F CB 1.845 40.869 39.000 0.040 0.000 1.268 276 F HN 0.892 nan 8.300 nan 0.000 0.475 277 G N 2.152 111.134 108.800 0.302 0.000 2.662 277 G HA2 0.613 4.572 3.960 -0.001 0.000 0.302 277 G HA3 0.613 4.572 3.960 -0.001 0.000 0.302 277 G C -1.672 173.379 174.900 0.252 0.000 1.389 277 G CA -1.031 44.188 45.100 0.199 0.000 0.998 277 G HN 1.117 nan 8.290 nan 0.000 0.502 278 I N -0.706 120.006 120.570 0.236 0.000 2.603 278 I HA 0.910 5.079 4.170 -0.001 0.000 0.300 278 I C -0.764 175.483 176.117 0.217 0.000 1.017 278 I CA -0.738 60.674 61.300 0.186 0.000 1.098 278 I CB 2.750 40.774 38.000 0.040 0.000 1.279 278 I HN 0.313 nan 8.210 nan 0.000 0.437 279 T N 4.439 119.160 114.554 0.279 0.000 2.916 279 T HA 0.453 4.803 4.350 -0.001 0.000 0.298 279 T C -2.778 172.032 174.700 0.184 0.000 1.031 279 T CA -1.087 61.140 62.100 0.211 0.000 0.993 279 T CB 1.931 70.855 68.868 0.093 0.000 1.045 279 T HN 0.460 nan 8.240 nan 0.000 0.454 280 P HA 0.137 nan 4.420 nan 0.000 0.266 280 P C -0.280 176.915 177.300 -0.175 0.000 1.195 280 P CA -0.276 62.630 63.100 -0.322 0.000 0.768 280 P CB 0.416 31.970 31.700 -0.243 0.000 0.838 281 K N 2.492 122.768 120.400 -0.208 0.000 2.401 281 K HA 0.078 4.398 4.320 -0.001 0.000 0.278 281 K C 0.716 177.256 176.600 -0.101 0.000 1.018 281 K CA -0.026 56.193 56.287 -0.113 0.000 0.981 281 K CB 0.145 32.586 32.500 -0.097 0.000 0.933 281 K HN 0.417 nan 8.250 nan 0.000 0.477 282 N N 0.000 118.660 118.700 -0.066 0.000 1.763 282 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 282 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 282 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 282 N HN 0.000 nan 8.380 nan 0.000 0.667