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 1t04_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEL KKPGSSVKVS cKASGYIFTS SWINWVKQAP GQGLEWIGRI DATA SEQUENCE DPSDGEVHYN QDFKDKATLT VDKSTNTAYM ELSSLRSEDT AVYYcARGFL DATA SEQUENCE PWFADWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.166 176.094 0.120 0.000 1.182 2 V CA 0.000 62.382 62.300 0.136 0.000 1.235 2 V CB 0.000 31.849 31.823 0.043 0.000 1.184 3 Q N 1.506 121.400 119.800 0.156 0.000 2.443 3 Q HA 0.652 4.992 4.340 0.000 0.000 0.258 3 Q C -2.683 173.380 176.000 0.104 0.000 0.967 3 Q CA -0.637 55.230 55.803 0.107 0.000 0.951 3 Q CB 2.025 30.804 28.738 0.069 0.000 1.459 3 Q HN 0.645 nan 8.270 nan 0.000 0.415 4 L N 3.657 124.934 121.223 0.089 0.000 2.342 4 L HA 0.542 4.882 4.340 0.000 0.000 0.276 4 L C -0.993 175.908 176.870 0.051 0.000 0.997 4 L CA -0.498 54.380 54.840 0.063 0.000 0.838 4 L CB 1.986 44.077 42.059 0.054 0.000 1.224 4 L HN 0.456 nan 8.230 nan 0.000 0.416 5 V N 3.475 123.404 119.914 0.025 0.000 2.370 5 V HA 0.497 4.617 4.120 0.000 0.000 0.283 5 V C 0.070 176.180 176.094 0.027 0.000 1.023 5 V CA -0.770 61.547 62.300 0.028 0.000 0.857 5 V CB 1.288 33.119 31.823 0.013 0.000 0.985 5 V HN 0.703 nan 8.190 nan 0.000 0.443 6 Q N 1.928 121.758 119.800 0.050 0.000 2.204 6 Q HA 0.538 4.878 4.340 0.000 0.000 0.254 6 Q C 0.340 176.384 176.000 0.073 0.000 0.981 6 Q CA -0.623 55.223 55.803 0.072 0.000 0.897 6 Q CB 1.816 30.611 28.738 0.094 0.000 1.273 6 Q HN 0.886 nan 8.270 nan 0.000 0.464 7 S N -0.268 115.490 115.700 0.096 0.000 2.596 7 S HA 0.344 4.814 4.470 0.000 0.000 0.260 7 S C 0.471 175.115 174.600 0.074 0.000 1.336 7 S CA -0.498 57.752 58.200 0.083 0.000 0.993 7 S CB 0.439 63.700 63.200 0.101 0.000 0.923 7 S HN 0.693 nan 8.310 nan 0.000 0.567 8 G N -0.432 108.404 108.800 0.060 0.000 2.537 8 G HA2 0.531 4.491 3.960 0.000 0.000 0.273 8 G HA3 0.531 4.491 3.960 0.000 0.000 0.273 8 G C 0.195 175.128 174.900 0.055 0.000 1.189 8 G CA -0.620 44.510 45.100 0.050 0.000 0.881 8 G HN 1.327 nan 8.290 nan 0.000 0.535 9 A N 0.877 123.725 122.820 0.046 0.000 2.583 9 A HA 0.224 4.544 4.320 0.000 0.000 0.249 9 A C 0.517 178.137 177.584 0.060 0.000 1.035 9 A CA 0.594 52.662 52.037 0.051 0.000 0.777 9 A CB -0.012 19.006 19.000 0.032 0.000 0.942 9 A HN 0.532 nan 8.150 nan 0.000 0.516 10 E N 1.326 121.573 120.200 0.078 0.000 2.191 10 E HA 0.471 4.821 4.350 0.000 0.000 0.278 10 E C -1.189 175.467 176.600 0.093 0.000 0.972 10 E CA -0.515 55.932 56.400 0.078 0.000 0.804 10 E CB 1.966 31.711 29.700 0.075 0.000 1.110 10 E HN 0.585 nan 8.360 nan 0.000 0.394 11 L N 3.694 124.974 121.223 0.095 0.000 2.343 11 L HA 0.347 4.687 4.340 0.000 0.000 0.278 11 L C -0.944 175.998 176.870 0.120 0.000 0.996 11 L CA -0.414 54.504 54.840 0.130 0.000 0.831 11 L CB 0.569 42.715 42.059 0.145 0.000 1.232 11 L HN 0.174 nan 8.230 nan 0.000 0.413 12 K N 3.978 124.451 120.400 0.121 0.000 2.435 12 K HA 0.539 4.859 4.320 0.000 0.000 0.251 12 K C -1.176 175.472 176.600 0.079 0.000 0.954 12 K CA -1.068 55.270 56.287 0.086 0.000 0.820 12 K CB 2.100 34.638 32.500 0.063 0.000 1.292 12 K HN 0.255 nan 8.250 nan 0.000 0.436 13 K N 1.537 121.966 120.400 0.050 0.000 2.144 13 K HA 0.388 4.708 4.320 0.000 0.000 0.270 13 K C -2.453 174.160 176.600 0.022 0.000 1.005 13 K CA -2.370 53.934 56.287 0.028 0.000 0.932 13 K CB 0.246 32.754 32.500 0.012 0.000 1.021 13 K HN 0.253 nan 8.250 nan 0.000 0.462 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C 0.780 178.082 177.300 0.004 0.000 1.179 14 P CA 1.139 64.245 63.100 0.011 0.000 0.763 14 P CB 0.388 32.089 31.700 0.002 0.000 0.806 15 G N 1.308 110.109 108.800 0.003 0.000 2.284 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.247 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.247 15 G C 0.366 175.263 174.900 -0.006 0.000 1.012 15 G CA 0.328 45.425 45.100 -0.004 0.000 0.618 15 G HN 0.820 nan 8.290 nan 0.000 0.521 16 S N 0.377 116.077 115.700 -0.000 0.000 2.601 16 S HA 0.728 5.198 4.470 0.000 0.000 0.271 16 S C 0.500 175.095 174.600 -0.009 0.000 1.305 16 S CA 0.676 58.874 58.200 -0.003 0.000 1.022 16 S CB 1.930 65.133 63.200 0.005 0.000 0.940 16 S HN 1.880 nan 8.310 nan 0.000 0.525 17 S N 0.913 116.602 115.700 -0.019 0.000 2.738 17 S HA 0.807 5.277 4.470 0.000 0.000 0.284 17 S C -0.358 174.223 174.600 -0.031 0.000 1.146 17 S CA -0.539 57.642 58.200 -0.032 0.000 0.997 17 S CB 1.190 64.364 63.200 -0.043 0.000 1.081 17 S HN 1.712 nan 8.310 nan 0.000 0.553 18 V N 0.042 119.926 119.914 -0.050 0.000 3.077 18 V HA 0.650 4.770 4.120 0.000 0.000 0.299 18 V C -1.789 174.263 176.094 -0.071 0.000 1.276 18 V CA -0.736 61.537 62.300 -0.045 0.000 0.993 18 V CB 2.152 33.956 31.823 -0.032 0.000 1.076 18 V HN 1.132 nan 8.190 nan 0.000 0.434 19 K N 4.874 125.247 120.400 -0.046 0.000 2.521 19 K HA 0.682 5.002 4.320 0.000 0.000 0.248 19 K C -1.171 175.451 176.600 0.037 0.000 0.978 19 K CA -0.439 55.826 56.287 -0.038 0.000 0.947 19 K CB 1.622 34.086 32.500 -0.060 0.000 1.165 19 K HN 0.636 nan 8.250 nan 0.000 0.445 20 V N 2.418 122.331 119.914 -0.002 0.000 2.953 20 V HA 0.319 4.439 4.120 0.000 0.000 0.304 20 V C 0.179 176.380 176.094 0.178 0.000 1.073 20 V CA -0.350 61.995 62.300 0.075 0.000 1.064 20 V CB 1.580 33.432 31.823 0.048 0.000 1.047 20 V HN 0.951 nan 8.190 nan 0.000 0.478 21 S N 1.141 116.971 115.700 0.217 0.000 2.632 21 S HA 0.709 5.179 4.470 0.000 0.000 0.289 21 S C -0.884 173.831 174.600 0.191 0.000 1.115 21 S CA -0.793 57.483 58.200 0.126 0.000 0.889 21 S CB 1.827 65.035 63.200 0.013 0.000 1.116 21 S HN 1.045 nan 8.310 nan 0.000 0.486 22 c N 1.754 120.395 118.600 0.069 0.000 2.727 22 c HA 0.692 5.262 4.570 0.000 0.000 0.369 22 c C -0.969 173.084 174.090 -0.060 0.000 1.067 22 c CA -0.420 55.925 56.329 0.026 0.000 1.273 22 c CB 0.015 42.503 42.510 -0.036 0.000 1.778 22 c HN 1.099 nan 8.230 nan 0.000 0.467 23 K N 4.509 124.862 120.400 -0.079 0.000 2.235 23 K HA 0.794 5.115 4.320 0.000 0.000 0.266 23 K C -0.131 176.402 176.600 -0.112 0.000 0.980 23 K CA -0.121 56.075 56.287 -0.151 0.000 0.849 23 K CB 1.529 33.938 32.500 -0.152 0.000 1.098 23 K HN 0.884 nan 8.250 nan 0.000 0.445 24 A N 2.382 125.090 122.820 -0.187 0.000 2.295 24 A HA 0.676 4.996 4.320 0.000 0.000 0.318 24 A C -0.946 176.526 177.584 -0.187 0.000 1.134 24 A CA -0.498 51.491 52.037 -0.080 0.000 0.827 24 A CB 0.924 20.008 19.000 0.139 0.000 1.136 24 A HN 0.808 nan 8.150 nan 0.000 0.493 25 S N -0.488 115.162 115.700 -0.082 0.000 2.537 25 S HA 0.683 5.154 4.470 0.000 0.000 0.271 25 S C 0.081 174.697 174.600 0.027 0.000 1.148 25 S CA 0.116 58.258 58.200 -0.097 0.000 0.868 25 S CB 1.081 64.244 63.200 -0.061 0.000 1.115 25 S HN 2.624 nan 8.310 nan 0.000 0.461 26 G N 0.462 109.271 108.800 0.014 0.000 2.154 26 G HA2 0.112 4.072 3.960 0.000 0.000 0.186 26 G HA3 0.112 4.072 3.960 0.000 0.000 0.186 26 G C -0.343 174.713 174.900 0.260 0.000 1.000 26 G CA 0.699 45.881 45.100 0.136 0.000 0.664 26 G HN 2.265 nan 8.290 nan 0.000 0.513 27 Y N -2.541 117.750 120.300 -0.016 0.000 2.982 27 Y HA 0.616 5.166 4.550 0.000 0.000 0.355 27 Y C -0.783 175.111 175.900 -0.010 0.000 1.408 27 Y CA -1.984 56.098 58.100 -0.029 0.000 1.107 27 Y CB 0.324 38.725 38.460 -0.098 0.000 2.117 27 Y HN 0.202 nan 8.280 nan 0.000 0.411 28 I N 3.024 123.620 120.570 0.045 0.000 2.278 28 I HA 0.145 4.315 4.170 0.000 0.000 0.296 28 I C 0.690 176.742 176.117 -0.107 0.000 1.121 28 I CA -0.074 61.205 61.300 -0.036 0.000 1.267 28 I CB 0.236 38.271 38.000 0.059 0.000 1.447 28 I HN 0.653 nan 8.210 nan 0.000 0.509 29 F N 4.779 124.442 119.950 -0.478 0.000 2.147 29 F HA -0.255 4.272 4.527 0.000 0.000 0.301 29 F C 2.292 178.000 175.800 -0.153 0.000 1.084 29 F CA 1.948 59.708 58.000 -0.400 0.000 1.268 29 F CB -0.112 38.687 39.000 -0.334 0.000 1.009 29 F HN 0.493 nan 8.300 nan 0.000 0.486 30 T N -2.760 111.734 114.554 -0.100 0.000 3.406 30 T HA 0.236 4.586 4.350 0.000 0.000 0.244 30 T C 0.801 175.410 174.700 -0.153 0.000 0.949 30 T CA 0.447 62.443 62.100 -0.172 0.000 0.926 30 T CB -0.187 68.638 68.868 -0.071 0.000 1.089 30 T HN 0.156 nan 8.240 nan 0.000 0.604 31 S N -0.040 115.578 115.700 -0.136 0.000 2.820 31 S HA 0.304 4.774 4.470 0.000 0.000 0.265 31 S C 0.074 174.626 174.600 -0.079 0.000 1.043 31 S CA -0.479 57.680 58.200 -0.069 0.000 1.245 31 S CB 0.706 63.935 63.200 0.049 0.000 1.187 31 S HN 0.460 nan 8.310 nan 0.000 0.673 32 S N 0.839 116.437 115.700 -0.170 0.000 2.541 32 S HA 0.548 5.018 4.470 0.000 0.000 0.280 32 S C -1.259 173.203 174.600 -0.230 0.000 1.112 32 S CA -0.820 57.287 58.200 -0.154 0.000 0.925 32 S CB 0.961 64.026 63.200 -0.225 0.000 1.067 32 S HN 0.392 nan 8.310 nan 0.000 0.479 33 W N 2.146 123.337 121.300 -0.181 0.000 2.170 33 W HA 0.437 5.097 4.660 0.000 0.000 0.336 33 W C -0.020 176.336 176.519 -0.271 0.000 1.283 33 W CA -0.481 56.743 57.345 -0.202 0.000 1.224 33 W CB 0.354 29.718 29.460 -0.158 0.000 1.132 33 W HN 0.293 nan 8.180 nan 0.000 0.571 34 I N 4.030 124.606 120.570 0.010 0.000 2.330 34 I HA 0.169 4.339 4.170 0.000 0.000 0.289 34 I C -0.195 175.836 176.117 -0.144 0.000 1.001 34 I CA -0.917 60.297 61.300 -0.144 0.000 1.193 34 I CB 0.271 38.205 38.000 -0.112 0.000 1.345 34 I HN 0.418 nan 8.210 nan 0.000 0.461 35 N N 5.369 123.847 118.700 -0.370 0.000 2.466 35 N HA 0.388 5.128 4.740 0.000 0.000 0.294 35 N C -1.380 173.853 175.510 -0.462 0.000 1.129 35 N CA -0.289 52.568 53.050 -0.321 0.000 0.931 35 N CB 1.972 40.102 38.487 -0.596 0.000 1.193 35 N HN 0.382 nan 8.380 nan 0.000 0.500 36 W N 0.765 121.933 121.300 -0.220 0.000 2.538 36 W HA 0.465 5.125 4.660 0.000 0.000 0.322 36 W C -0.669 175.795 176.519 -0.092 0.000 1.028 36 W CA -0.598 56.670 57.345 -0.129 0.000 1.228 36 W CB 1.194 30.546 29.460 -0.179 0.000 1.356 36 W HN -0.029 nan 8.180 nan 0.000 0.452 37 V N 3.663 123.783 119.914 0.343 0.000 2.495 37 V HA 0.397 4.517 4.120 0.000 0.000 0.298 37 V C -0.171 176.165 176.094 0.405 0.000 1.031 37 V CA -1.515 61.025 62.300 0.399 0.000 0.871 37 V CB 1.643 33.822 31.823 0.594 0.000 0.988 37 V HN 0.404 nan 8.190 nan 0.000 0.432 38 K N 4.148 124.706 120.400 0.264 0.000 2.183 38 K HA 0.524 4.844 4.320 0.000 0.000 0.274 38 K C -0.490 176.186 176.600 0.127 0.000 1.009 38 K CA -0.450 55.897 56.287 0.100 0.000 0.888 38 K CB 1.080 33.723 32.500 0.239 0.000 1.078 38 K HN 0.760 nan 8.250 nan 0.000 0.459 39 Q N 3.994 123.807 119.800 0.021 0.000 2.771 39 Q HA 0.332 4.672 4.340 0.000 0.000 0.247 39 Q C -1.100 174.911 176.000 0.019 0.000 0.986 39 Q CA -0.592 55.273 55.803 0.103 0.000 0.713 39 Q CB 1.361 30.252 28.738 0.255 0.000 1.241 39 Q HN 0.828 nan 8.270 nan 0.000 0.488 40 A N 4.002 126.839 122.820 0.028 0.000 2.475 40 A HA 0.314 4.634 4.320 0.000 0.000 0.239 40 A C -2.226 175.385 177.584 0.046 0.000 1.087 40 A CA -0.730 51.326 52.037 0.031 0.000 0.779 40 A CB -0.292 18.745 19.000 0.063 0.000 1.036 40 A HN 0.588 nan 8.150 nan 0.000 0.506 41 P HA 0.231 nan 4.420 nan 0.000 0.264 41 P C 0.976 178.309 177.300 0.055 0.000 1.193 41 P CA 1.838 64.971 63.100 0.055 0.000 0.763 41 P CB 0.502 32.242 31.700 0.067 0.000 0.810 42 G N 1.172 110.002 108.800 0.051 0.000 2.186 42 G HA2 -0.251 3.710 3.960 0.000 0.000 0.266 42 G HA3 -0.251 3.710 3.960 0.000 0.000 0.266 42 G C 0.333 175.260 174.900 0.045 0.000 0.982 42 G CA 0.170 45.298 45.100 0.046 0.000 0.670 42 G HN 0.507 nan 8.290 nan 0.000 0.533 43 Q N -0.492 119.339 119.800 0.052 0.000 2.527 43 Q HA 0.718 5.058 4.340 0.000 0.000 0.220 43 Q C 0.859 176.895 176.000 0.059 0.000 1.014 43 Q CA 0.056 55.893 55.803 0.057 0.000 0.978 43 Q CB 0.761 29.539 28.738 0.067 0.000 1.245 43 Q HN 0.460 nan 8.270 nan 0.000 0.513 44 G N -0.480 108.360 108.800 0.068 0.000 2.795 44 G HA2 0.591 4.552 3.960 0.000 0.000 0.267 44 G HA3 0.591 4.552 3.960 0.000 0.000 0.267 44 G C -0.803 174.161 174.900 0.106 0.000 1.362 44 G CA -0.827 44.313 45.100 0.067 0.000 1.048 44 G HN 0.313 nan 8.290 nan 0.000 0.547 45 L N 0.709 121.998 121.223 0.109 0.000 2.369 45 L HA 0.351 4.692 4.340 0.000 0.000 0.279 45 L C 0.270 177.276 176.870 0.226 0.000 1.108 45 L CA -0.087 54.861 54.840 0.180 0.000 0.852 45 L CB 0.773 42.934 42.059 0.170 0.000 1.169 45 L HN 0.556 nan 8.230 nan 0.000 0.452 46 E N 3.468 123.837 120.200 0.280 0.000 2.165 46 E HA 0.135 4.485 4.350 0.000 0.000 0.266 46 E C -1.377 175.448 176.600 0.375 0.000 0.889 46 E CA -0.860 55.743 56.400 0.338 0.000 0.756 46 E CB 1.128 31.054 29.700 0.377 0.000 1.131 46 E HN 0.493 nan 8.360 nan 0.000 0.411 47 W N 6.785 128.207 121.300 0.204 0.000 2.356 47 W HA 0.223 4.883 4.660 0.000 0.000 0.311 47 W C -0.000 176.541 176.519 0.037 0.000 1.328 47 W CA -0.208 57.233 57.345 0.160 0.000 1.251 47 W CB 0.441 30.008 29.460 0.178 0.000 1.280 47 W HN 0.666 nan 8.180 nan 0.000 0.524 48 I N 4.359 124.477 120.570 -0.754 0.000 2.522 48 I HA 0.329 4.499 4.170 0.000 0.000 0.240 48 I C 1.461 176.930 176.117 -1.080 0.000 1.078 48 I CA 0.824 61.494 61.300 -1.051 0.000 1.422 48 I CB -0.612 36.815 38.000 -0.955 0.000 1.188 48 I HN 0.506 nan 8.210 nan 0.000 0.442 49 G N -0.085 107.936 108.800 -1.298 0.000 2.619 49 G HA2 0.648 4.608 3.960 0.000 0.000 0.305 49 G HA3 0.648 4.608 3.960 0.000 0.000 0.305 49 G C -1.602 172.881 174.900 -0.694 0.000 1.330 49 G CA -0.537 43.870 45.100 -1.155 0.000 0.789 49 G HN 0.067 nan 8.290 nan 0.000 0.487 50 R N -1.210 119.121 120.500 -0.282 0.000 2.680 50 R HA 0.750 5.091 4.340 0.000 0.000 0.269 50 R C -2.004 174.355 176.300 0.098 0.000 1.026 50 R CA -0.733 55.407 56.100 0.067 0.000 0.889 50 R CB 2.262 32.694 30.300 0.219 0.000 1.241 50 R HN 0.672 nan 8.270 nan 0.000 0.463 51 I N 1.212 121.958 120.570 0.292 0.000 2.752 51 I HA 0.282 4.452 4.170 0.000 0.000 0.295 51 I C -1.623 174.574 176.117 0.134 0.000 1.219 51 I CA -0.639 60.777 61.300 0.194 0.000 1.030 51 I CB 2.298 40.327 38.000 0.050 0.000 1.259 51 I HN 0.642 nan 8.210 nan 0.000 0.423 52 D N 8.227 128.533 120.400 -0.156 0.000 2.485 52 D HA 0.310 4.951 4.640 0.000 0.000 0.221 52 D C -1.955 174.134 176.300 -0.351 0.000 1.112 52 D CA -1.946 51.712 54.000 -0.570 0.000 0.911 52 D CB 1.646 41.986 40.800 -0.768 0.000 1.019 52 D HN 0.251 nan 8.370 nan 0.000 0.516 53 P HA -0.185 nan 4.420 nan 0.000 0.218 53 P C 1.504 178.698 177.300 -0.176 0.000 1.147 53 P CA 0.801 63.730 63.100 -0.287 0.000 0.827 53 P CB 0.376 31.666 31.700 -0.682 0.000 0.778 54 S N -0.267 115.292 115.700 -0.234 0.000 2.351 54 S HA -0.187 4.283 4.470 0.000 0.000 0.220 54 S C 1.504 176.044 174.600 -0.099 0.000 1.035 54 S CA 1.965 60.072 58.200 -0.156 0.000 1.031 54 S CB -0.703 62.381 63.200 -0.193 0.000 0.928 54 S HN 0.292 nan 8.310 nan 0.000 0.433 55 D N -2.643 117.690 120.400 -0.112 0.000 2.520 55 D HA 0.245 4.885 4.640 0.000 0.000 0.223 55 D C 1.180 177.450 176.300 -0.050 0.000 1.186 55 D CA 0.987 54.949 54.000 -0.064 0.000 0.821 55 D CB 0.155 40.922 40.800 -0.055 0.000 1.072 55 D HN 0.608 nan 8.370 nan 0.000 0.518 56 G N 1.577 110.334 108.800 -0.072 0.000 2.194 56 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 56 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 56 G C 0.072 174.937 174.900 -0.058 0.000 0.987 56 G CA 0.199 45.272 45.100 -0.044 0.000 0.635 56 G HN 0.542 nan 8.290 nan 0.000 0.520 57 E N 0.351 120.504 120.200 -0.078 0.000 2.708 57 E HA 0.275 4.625 4.350 0.000 0.000 0.260 57 E C -0.132 176.369 176.600 -0.164 0.000 0.937 57 E CA 0.707 57.053 56.400 -0.089 0.000 0.953 57 E CB 0.614 30.298 29.700 -0.026 0.000 0.915 57 E HN 0.799 nan 8.360 nan 0.000 0.487 58 V N 4.835 124.561 119.914 -0.313 0.000 3.007 58 V HA 0.442 4.562 4.120 0.000 0.000 0.311 58 V C -1.859 173.857 176.094 -0.629 0.000 1.120 58 V CA -0.597 61.469 62.300 -0.390 0.000 0.980 58 V CB 2.117 33.788 31.823 -0.254 0.000 1.033 58 V HN 0.857 nan 8.190 nan 0.000 0.429 59 H N 5.076 124.114 119.070 -0.053 0.000 3.172 59 H HA 0.563 5.119 4.556 0.000 0.000 0.322 59 H C -1.567 173.720 175.328 -0.069 0.000 1.003 59 H CA -0.277 55.796 56.048 0.041 0.000 1.466 59 H CB 1.091 30.905 29.762 0.086 0.000 1.673 59 H HN 0.630 nan 8.280 nan 0.000 0.512 60 Y N 0.687 121.051 120.300 0.107 0.000 2.392 60 Y HA 0.147 4.697 4.550 0.000 0.000 0.323 60 Y C 0.932 176.889 175.900 0.094 0.000 1.291 60 Y CA -0.957 57.136 58.100 -0.012 0.000 1.345 60 Y CB 0.727 39.186 38.460 -0.002 0.000 1.320 60 Y HN 0.581 nan 8.280 nan 0.000 0.518 61 N N 1.654 120.492 118.700 0.229 0.000 2.408 61 N HA -0.017 4.723 4.740 0.000 0.000 0.257 61 N C 0.558 176.261 175.510 0.322 0.000 1.064 61 N CA -0.066 53.191 53.050 0.345 0.000 0.952 61 N CB 1.108 39.827 38.487 0.386 0.000 1.093 61 N HN 0.616 nan 8.380 nan 0.000 0.490 62 Q N 2.151 122.101 119.800 0.250 0.000 2.344 62 Q HA -0.184 4.156 4.340 0.000 0.000 0.212 62 Q C 0.345 176.423 176.000 0.130 0.000 0.991 62 Q CA 1.469 57.372 55.803 0.167 0.000 0.897 62 Q CB 0.005 28.819 28.738 0.126 0.000 0.915 62 Q HN 0.669 nan 8.270 nan 0.000 0.438 63 D N -1.110 119.385 120.400 0.159 0.000 2.149 63 D HA -0.079 4.562 4.640 0.000 0.000 0.201 63 D C 1.160 177.414 176.300 -0.077 0.000 0.972 63 D CA 0.677 54.692 54.000 0.024 0.000 0.835 63 D CB -0.210 40.582 40.800 -0.013 0.000 0.966 63 D HN 0.281 nan 8.370 nan 0.000 0.476 64 F N 0.991 120.976 119.950 0.057 0.000 2.797 64 F HA 0.151 4.678 4.527 0.000 0.000 0.302 64 F C 2.037 177.813 175.800 -0.040 0.000 1.130 64 F CA -0.160 57.858 58.000 0.030 0.000 1.387 64 F CB -0.019 39.016 39.000 0.059 0.000 1.107 64 F HN -0.198 nan 8.300 nan 0.000 0.577 65 K N 0.750 121.206 120.400 0.093 0.000 2.117 65 K HA -0.269 4.051 4.320 0.000 0.000 0.215 65 K C 0.707 177.228 176.600 -0.133 0.000 1.053 65 K CA 2.385 58.639 56.287 -0.055 0.000 0.935 65 K CB -0.166 32.324 32.500 -0.017 0.000 0.719 65 K HN 0.232 nan 8.250 nan 0.000 0.460 66 D N -1.081 119.275 120.400 -0.073 0.000 2.395 66 D HA -0.006 4.634 4.640 0.000 0.000 0.213 66 D C 1.215 177.481 176.300 -0.058 0.000 1.110 66 D CA 0.266 54.218 54.000 -0.080 0.000 0.835 66 D CB 0.734 41.498 40.800 -0.060 0.000 0.965 66 D HN 0.139 nan 8.370 nan 0.000 0.505 67 K N 1.101 121.491 120.400 -0.016 0.000 2.306 67 K HA 0.232 4.552 4.320 0.000 0.000 0.200 67 K C 0.361 176.984 176.600 0.038 0.000 1.083 67 K CA 0.304 56.609 56.287 0.029 0.000 0.959 67 K CB 0.497 33.047 32.500 0.083 0.000 0.994 67 K HN -0.041 nan 8.250 nan 0.000 0.492 68 A N -0.218 122.646 122.820 0.075 0.000 2.281 68 A HA 0.693 5.013 4.320 0.000 0.000 0.329 68 A C -1.008 176.552 177.584 -0.038 0.000 1.122 68 A CA -0.374 51.679 52.037 0.028 0.000 0.850 68 A CB 1.096 20.154 19.000 0.097 0.000 1.207 68 A HN 0.193 nan 8.150 nan 0.000 0.495 69 T N 1.957 116.530 114.554 0.031 0.000 3.566 69 T HA 0.357 4.708 4.350 0.000 0.000 0.330 69 T C -0.807 173.939 174.700 0.077 0.000 0.877 69 T CA -0.230 61.918 62.100 0.081 0.000 1.030 69 T CB -0.023 68.819 68.868 -0.044 0.000 1.033 69 T HN 0.494 nan 8.240 nan 0.000 0.463 70 L N 3.483 124.815 121.223 0.183 0.000 2.292 70 L HA 0.767 5.108 4.340 0.000 0.000 0.284 70 L C 0.834 177.714 176.870 0.018 0.000 1.065 70 L CA -0.635 54.152 54.840 -0.088 0.000 0.806 70 L CB 1.028 42.920 42.059 -0.277 0.000 1.175 70 L HN 0.701 nan 8.230 nan 0.000 0.431 71 T N 0.084 114.671 114.554 0.054 0.000 2.903 71 T HA 0.786 5.136 4.350 0.000 0.000 0.299 71 T C -0.779 174.048 174.700 0.212 0.000 1.093 71 T CA -0.722 61.445 62.100 0.112 0.000 1.002 71 T CB 2.280 71.200 68.868 0.086 0.000 1.127 71 T HN 0.233 nan 8.240 nan 0.000 0.488 72 V N 1.731 121.760 119.914 0.191 0.000 2.808 72 V HA 0.508 4.628 4.120 0.000 0.000 0.308 72 V C -1.279 174.945 176.094 0.217 0.000 1.099 72 V CA -0.807 61.635 62.300 0.237 0.000 0.920 72 V CB 2.095 34.027 31.823 0.182 0.000 1.014 72 V HN 1.093 nan 8.190 nan 0.000 0.425 73 D N 3.989 124.537 120.400 0.247 0.000 2.485 73 D HA 0.230 4.870 4.640 0.000 0.000 0.229 73 D C 1.170 177.552 176.300 0.137 0.000 1.101 73 D CA -0.464 53.640 54.000 0.173 0.000 0.906 73 D CB 1.272 42.193 40.800 0.202 0.000 1.019 73 D HN 0.719 nan 8.370 nan 0.000 0.516 74 K N 1.056 121.552 120.400 0.160 0.000 2.281 74 K HA -0.184 4.136 4.320 0.000 0.000 0.203 74 K C 1.521 178.148 176.600 0.045 0.000 1.046 74 K CA 1.358 57.760 56.287 0.192 0.000 0.938 74 K CB -0.097 32.487 32.500 0.139 0.000 0.737 74 K HN 0.218 nan 8.250 nan 0.000 0.458 75 S N 1.358 117.065 115.700 0.012 0.000 2.368 75 S HA -0.126 4.344 4.470 0.000 0.000 0.224 75 S C 1.979 176.528 174.600 -0.085 0.000 1.029 75 S CA 1.327 59.510 58.200 -0.028 0.000 0.988 75 S CB -0.788 62.407 63.200 -0.008 0.000 0.838 75 S HN 0.543 nan 8.310 nan 0.000 0.462 76 T N -1.681 112.810 114.554 -0.104 0.000 3.186 76 T HA 0.335 4.685 4.350 0.000 0.000 0.257 76 T C 0.170 174.673 174.700 -0.329 0.000 1.029 76 T CA -0.092 61.916 62.100 -0.155 0.000 0.916 76 T CB -0.884 67.939 68.868 -0.076 0.000 1.041 76 T HN 0.368 nan 8.240 nan 0.000 0.562 77 N N 1.753 120.133 118.700 -0.534 0.000 2.710 77 N HA -0.155 4.586 4.740 0.000 0.000 0.249 77 N C -0.255 174.528 175.510 -1.213 0.000 1.059 77 N CA 1.548 53.831 53.050 -1.277 0.000 0.720 77 N CB -1.651 36.274 38.487 -0.937 0.000 0.983 77 N HN 0.927 nan 8.380 nan 0.000 0.544 78 T N -3.786 110.379 114.554 -0.648 0.000 2.886 78 T HA 0.823 5.173 4.350 0.000 0.000 0.292 78 T C -0.249 174.351 174.700 -0.166 0.000 1.012 78 T CA -0.402 61.470 62.100 -0.379 0.000 0.982 78 T CB 2.325 70.941 68.868 -0.420 0.000 1.018 78 T HN 0.300 nan 8.240 nan 0.000 0.451 79 A N 2.684 125.516 122.820 0.020 0.000 2.312 79 A HA 0.818 5.138 4.320 0.000 0.000 0.328 79 A C -1.350 176.255 177.584 0.035 0.000 1.158 79 A CA -0.825 51.329 52.037 0.196 0.000 0.821 79 A CB 0.567 19.825 19.000 0.429 0.000 1.170 79 A HN 0.836 nan 8.150 nan 0.000 0.490 80 Y N -0.171 120.250 120.300 0.203 0.000 2.562 80 Y HA 0.682 5.232 4.550 0.000 0.000 0.343 80 Y C 0.061 175.743 175.900 -0.364 0.000 1.025 80 Y CA -0.720 57.372 58.100 -0.013 0.000 1.082 80 Y CB 2.358 40.799 38.460 -0.031 0.000 1.264 80 Y HN 0.673 nan 8.280 nan 0.000 0.478 81 M N 2.743 122.088 119.600 -0.425 0.000 2.122 81 M HA 0.331 4.811 4.480 0.000 0.000 0.269 81 M C -1.781 174.288 176.300 -0.384 0.000 0.954 81 M CA -0.321 54.559 55.300 -0.701 0.000 0.998 81 M CB 1.270 32.978 32.600 -1.487 0.000 1.755 81 M HN 0.829 nan 8.290 nan 0.000 0.459 82 E N 5.046 125.104 120.200 -0.237 0.000 2.174 82 E HA 0.508 4.858 4.350 0.000 0.000 0.282 82 E C -1.752 174.750 176.600 -0.164 0.000 0.992 82 E CA -0.525 55.774 56.400 -0.168 0.000 0.803 82 E CB 1.209 30.838 29.700 -0.117 0.000 1.090 82 E HN 0.779 nan 8.360 nan 0.000 0.396 83 L N 4.274 125.401 121.223 -0.159 0.000 2.298 83 L HA 0.338 4.678 4.340 0.000 0.000 0.284 83 L C -0.115 176.710 176.870 -0.076 0.000 1.013 83 L CA -0.694 54.071 54.840 -0.125 0.000 0.824 83 L CB 1.626 43.578 42.059 -0.179 0.000 1.221 83 L HN 0.561 nan 8.230 nan 0.000 0.418 84 S N 0.431 116.098 115.700 -0.054 0.000 2.654 84 S HA 0.468 4.939 4.470 0.000 0.000 0.283 84 S C 0.470 175.055 174.600 -0.026 0.000 1.180 84 S CA -0.551 57.624 58.200 -0.042 0.000 1.021 84 S CB 1.631 64.803 63.200 -0.046 0.000 1.018 84 S HN 0.626 nan 8.310 nan 0.000 0.532 85 S N 0.152 115.839 115.700 -0.021 0.000 3.614 85 S HA -0.134 4.336 4.470 0.000 0.000 0.360 85 S C 0.334 174.934 174.600 -0.001 0.000 1.023 85 S CA 0.273 58.465 58.200 -0.012 0.000 1.114 85 S CB -2.160 61.030 63.200 -0.016 0.000 0.907 85 S HN 0.699 nan 8.310 nan 0.000 0.470 86 L N 1.208 122.434 121.223 0.005 0.000 2.605 86 L HA 0.063 4.403 4.340 0.000 0.000 0.296 86 L C 1.071 177.958 176.870 0.029 0.000 1.255 86 L CA 0.870 55.725 54.840 0.025 0.000 0.879 86 L CB 0.054 42.132 42.059 0.032 0.000 1.124 86 L HN 0.601 nan 8.230 nan 0.000 0.507 87 R N 0.399 120.925 120.500 0.043 0.000 2.781 87 R HA 0.419 4.760 4.340 0.000 0.000 0.269 87 R C 0.524 176.858 176.300 0.056 0.000 1.025 87 R CA -0.293 55.829 56.100 0.037 0.000 0.914 87 R CB 1.042 31.355 30.300 0.021 0.000 1.236 87 R HN 0.491 nan 8.270 nan 0.000 0.465 88 S N 1.153 116.881 115.700 0.046 0.000 2.401 88 S HA -0.294 4.176 4.470 0.000 0.000 0.236 88 S C 1.318 175.963 174.600 0.075 0.000 1.058 88 S CA 2.166 60.401 58.200 0.057 0.000 1.151 88 S CB -0.651 62.571 63.200 0.036 0.000 1.049 88 S HN 0.741 nan 8.310 nan 0.000 0.432 89 E N 1.576 121.811 120.200 0.060 0.000 2.236 89 E HA -0.177 4.174 4.350 0.000 0.000 0.205 89 E C 1.464 178.132 176.600 0.112 0.000 1.028 89 E CA 1.490 57.930 56.400 0.067 0.000 0.827 89 E CB -0.486 29.236 29.700 0.037 0.000 0.735 89 E HN 0.566 nan 8.360 nan 0.000 0.470 90 D N -0.109 120.370 120.400 0.133 0.000 2.363 90 D HA -0.032 4.608 4.640 0.000 0.000 0.220 90 D C 0.012 176.478 176.300 0.276 0.000 0.994 90 D CA 0.502 54.635 54.000 0.222 0.000 0.890 90 D CB -0.075 40.829 40.800 0.174 0.000 0.906 90 D HN 0.093 nan 8.370 nan 0.000 0.530 91 T N 1.461 116.128 114.554 0.189 0.000 2.853 91 T HA 0.425 4.775 4.350 0.000 0.000 0.298 91 T C 0.286 175.067 174.700 0.135 0.000 0.978 91 T CA 0.033 62.241 62.100 0.180 0.000 1.152 91 T CB 1.021 69.977 68.868 0.146 0.000 0.914 91 T HN 0.196 nan 8.240 nan 0.000 0.539 92 A N 3.129 126.008 122.820 0.099 0.000 2.343 92 A HA 0.556 4.876 4.320 0.000 0.000 0.296 92 A C -1.524 175.928 177.584 -0.220 0.000 1.020 92 A CA -0.780 51.201 52.037 -0.094 0.000 0.579 92 A CB 0.557 19.424 19.000 -0.222 0.000 1.441 92 A HN 0.556 nan 8.150 nan 0.000 0.552 93 V N 0.929 120.648 119.914 -0.325 0.000 2.398 93 V HA 0.518 4.638 4.120 0.000 0.000 0.286 93 V C -1.333 174.440 176.094 -0.535 0.000 1.026 93 V CA -0.141 61.958 62.300 -0.334 0.000 0.868 93 V CB 0.824 32.473 31.823 -0.289 0.000 0.982 93 V HN 0.639 nan 8.190 nan 0.000 0.443 94 Y N 4.590 124.842 120.300 -0.081 0.000 2.331 94 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 94 Y C -0.291 175.616 175.900 0.012 0.000 0.976 94 Y CA -0.539 57.612 58.100 0.085 0.000 1.137 94 Y CB 1.029 39.613 38.460 0.207 0.000 1.172 94 Y HN 0.524 nan 8.280 nan 0.000 0.478 95 Y N 1.684 122.200 120.300 0.360 0.000 2.420 95 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 95 Y C -0.013 175.857 175.900 -0.050 0.000 1.094 95 Y CA -1.400 56.848 58.100 0.247 0.000 1.126 95 Y CB 1.463 40.204 38.460 0.468 0.000 1.217 95 Y HN 0.667 nan 8.280 nan 0.000 0.462 96 c N 0.996 119.485 118.600 -0.185 0.000 2.322 96 c HA 0.976 5.546 4.570 0.000 0.000 0.324 96 c C -0.041 173.774 174.090 -0.458 0.000 1.249 96 c CA -0.848 55.003 56.329 -0.798 0.000 1.453 96 c CB -0.622 41.085 42.510 -1.337 0.000 2.145 96 c HN 0.963 nan 8.230 nan 0.000 0.466 97 A N 4.104 126.546 122.820 -0.631 0.000 2.311 97 A HA 0.887 5.207 4.320 0.000 0.000 0.334 97 A C -0.160 177.064 177.584 -0.600 0.000 1.139 97 A CA -0.770 50.805 52.037 -0.769 0.000 0.830 97 A CB 0.918 18.977 19.000 -1.568 0.000 1.234 97 A HN 1.026 nan 8.150 nan 0.000 0.483 98 R N 0.901 121.137 120.500 -0.441 0.000 2.368 98 R HA 0.481 4.821 4.340 0.000 0.000 0.302 98 R C -0.171 175.942 176.300 -0.311 0.000 1.002 98 R CA -0.024 55.883 56.100 -0.322 0.000 0.929 98 R CB 1.113 31.245 30.300 -0.281 0.000 1.073 98 R HN 0.810 nan 8.270 nan 0.000 0.464 99 G N 4.166 112.826 108.800 -0.235 0.000 2.607 99 G HA2 0.180 4.140 3.960 0.000 0.000 0.332 99 G HA3 0.180 4.140 3.960 0.000 0.000 0.332 99 G C -0.624 174.327 174.900 0.085 0.000 1.046 99 G CA -0.489 44.535 45.100 -0.127 0.000 1.099 99 G HN 0.595 nan 8.290 nan 0.000 0.451 100 F N 4.206 124.144 119.950 -0.020 0.000 2.727 100 F HA 0.289 4.816 4.527 0.000 0.000 0.349 100 F C 1.059 176.872 175.800 0.021 0.000 1.172 100 F CA -1.086 56.921 58.000 0.012 0.000 1.355 100 F CB -1.283 37.742 39.000 0.041 0.000 1.546 100 F HN 0.367 nan 8.300 nan 0.000 0.596 101 L N -1.768 119.599 121.223 0.241 0.000 6.391 101 L HA -0.311 4.029 4.340 0.000 0.000 0.053 101 L C -1.274 175.405 176.870 -0.318 0.000 2.798 101 L CA 1.433 56.322 54.840 0.081 0.000 1.303 101 L CB -2.094 40.011 42.059 0.076 0.000 3.080 101 L HN 0.103 nan 8.230 nan 0.000 1.134 102 P HA -0.068 nan 4.420 nan 0.000 0.225 102 P C -0.375 176.279 177.300 -1.077 0.000 1.148 102 P CA 1.592 63.979 63.100 -1.190 0.000 0.779 102 P CB -0.115 30.506 31.700 -1.798 0.000 0.780 103 W N -1.414 119.969 121.300 0.138 0.000 2.639 103 W HA 0.517 5.177 4.660 0.000 0.000 0.347 103 W C -0.464 176.245 176.519 0.316 0.000 1.067 103 W CA -1.123 56.367 57.345 0.241 0.000 1.218 103 W CB 0.323 29.872 29.460 0.148 0.000 1.393 103 W HN -0.324 nan 8.180 nan 0.000 0.557 104 F N 2.406 122.458 119.950 0.170 0.000 2.451 104 F HA 0.385 4.912 4.527 0.000 0.000 0.356 104 F C 1.098 176.948 175.800 0.084 0.000 1.178 104 F CA -1.287 56.673 58.000 -0.066 0.000 1.210 104 F CB -0.262 38.591 39.000 -0.245 0.000 1.504 104 F HN 0.644 nan 8.300 nan 0.000 0.598 105 A N 1.222 124.169 122.820 0.212 0.000 1.878 105 A HA 0.024 4.344 4.320 0.000 0.000 0.213 105 A C 0.532 178.231 177.584 0.191 0.000 1.192 105 A CA 0.819 52.983 52.037 0.213 0.000 0.619 105 A CB -0.031 19.075 19.000 0.177 0.000 0.837 105 A HN 0.441 nan 8.150 nan 0.000 0.446 106 D N -1.209 119.227 120.400 0.060 0.000 2.505 106 D HA 0.366 5.006 4.640 0.000 0.000 0.250 106 D C -1.435 174.919 176.300 0.090 0.000 1.164 106 D CA -0.246 53.823 54.000 0.115 0.000 0.870 106 D CB 0.866 41.671 40.800 0.009 0.000 1.160 106 D HN 0.336 nan 8.370 nan 0.000 0.549 107 W N 1.192 122.511 121.300 0.031 0.000 2.332 107 W HA 0.517 5.178 4.660 0.000 0.000 0.351 107 W C 1.168 177.720 176.519 0.056 0.000 1.195 107 W CA -0.403 56.966 57.345 0.040 0.000 1.334 107 W CB 0.591 30.070 29.460 0.030 0.000 1.206 107 W HN 0.258 nan 8.180 nan 0.000 0.637 108 G N 0.536 109.528 108.800 0.321 0.000 2.557 108 G HA2 0.240 4.200 3.960 0.000 0.000 0.292 108 G HA3 0.240 4.200 3.960 0.000 0.000 0.292 108 G C 0.428 175.525 174.900 0.327 0.000 1.237 108 G CA -0.470 44.761 45.100 0.219 0.000 0.978 108 G HN 0.507 nan 8.290 nan 0.000 0.498 109 Q N -0.295 119.635 119.800 0.218 0.000 2.403 109 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 109 Q C 0.781 176.892 176.000 0.185 0.000 0.932 109 Q CA 0.816 56.749 55.803 0.217 0.000 0.945 109 Q CB -0.240 28.572 28.738 0.123 0.000 1.045 109 Q HN 1.774 nan 8.270 nan 0.000 0.511 110 G N 0.512 109.369 108.800 0.094 0.000 2.721 110 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 110 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 110 G C -0.907 173.926 174.900 -0.111 0.000 1.236 110 G CA -0.216 44.708 45.100 -0.292 0.000 0.786 110 G HN 0.221 nan 8.290 nan 0.000 0.616 111 T N 1.574 116.094 114.554 -0.056 0.000 2.812 111 T HA 0.565 4.915 4.350 0.000 0.000 0.282 111 T C 0.296 175.041 174.700 0.075 0.000 0.990 111 T CA -0.451 61.688 62.100 0.064 0.000 0.960 111 T CB 1.654 70.624 68.868 0.169 0.000 0.948 111 T HN 0.833 nan 8.240 nan 0.000 0.438 112 L N 4.750 126.008 121.223 0.059 0.000 2.268 112 L HA 0.539 4.880 4.340 0.000 0.000 0.289 112 L C -0.814 176.135 176.870 0.131 0.000 1.064 112 L CA -0.476 54.407 54.840 0.070 0.000 0.824 112 L CB 0.337 42.415 42.059 0.030 0.000 1.202 112 L HN 0.388 nan 8.230 nan 0.000 0.433 113 V N 4.106 124.149 119.914 0.215 0.000 2.304 113 V HA 0.272 4.392 4.120 0.000 0.000 0.269 113 V C 0.132 176.346 176.094 0.201 0.000 1.036 113 V CA -0.413 62.022 62.300 0.225 0.000 0.840 113 V CB 1.246 33.255 31.823 0.309 0.000 1.036 113 V HN 0.812 nan 8.190 nan 0.000 0.466 114 T N 3.355 118.006 114.554 0.163 0.000 2.749 114 T HA 0.582 4.932 4.350 0.000 0.000 0.287 114 T C -0.308 174.504 174.700 0.186 0.000 0.970 114 T CA -0.585 61.622 62.100 0.178 0.000 0.980 114 T CB 1.445 70.419 68.868 0.175 0.000 0.924 114 T HN 0.217 nan 8.240 nan 0.000 0.456 115 V N 3.152 123.170 119.914 0.174 0.000 2.328 115 V HA 0.724 4.844 4.120 0.000 0.000 0.278 115 V C 0.181 176.354 176.094 0.132 0.000 1.021 115 V CA -0.366 62.018 62.300 0.140 0.000 0.838 115 V CB 0.920 32.809 31.823 0.109 0.000 0.999 115 V HN 1.044 nan 8.190 nan 0.000 0.447 116 S N 2.788 118.564 115.700 0.127 0.000 2.625 116 S HA 0.489 4.959 4.470 0.000 0.000 0.271 116 S C 0.620 175.201 174.600 -0.031 0.000 1.161 116 S CA 0.281 58.510 58.200 0.048 0.000 0.820 116 S CB 2.300 65.560 63.200 0.100 0.000 1.137 116 S HN 0.625 nan 8.310 nan 0.000 0.470 117 S N 0.687 116.312 115.700 -0.125 0.000 2.502 117 S HA 0.463 4.933 4.470 0.000 0.000 0.215 117 S C 0.762 175.224 174.600 -0.229 0.000 1.009 117 S CA 0.504 58.627 58.200 -0.128 0.000 0.908 117 S CB -0.501 62.639 63.200 -0.100 0.000 0.801 117 S HN 1.066 nan 8.310 nan 0.000 0.505 118 A N 1.349 123.900 122.820 -0.449 0.000 2.555 118 A HA 0.496 4.816 4.320 0.000 0.000 0.233 118 A C 0.366 177.606 177.584 -0.573 0.000 1.060 118 A CA 0.173 51.805 52.037 -0.676 0.000 0.759 118 A CB 0.121 18.358 19.000 -1.272 0.000 0.995 118 A HN 0.430 nan 8.150 nan 0.000 0.506 119 S N -0.143 115.373 115.700 -0.307 0.000 2.638 119 S HA 0.475 4.945 4.470 0.000 0.000 0.298 119 S C 0.205 174.858 174.600 0.089 0.000 1.111 119 S CA -0.477 57.687 58.200 -0.061 0.000 1.027 119 S CB 1.289 64.477 63.200 -0.020 0.000 1.064 119 S HN 0.773 nan 8.310 nan 0.000 0.525 120 T N 3.185 117.883 114.554 0.239 0.000 2.778 120 T HA 0.056 4.406 4.350 0.000 0.000 0.282 120 T C -0.020 174.841 174.700 0.269 0.000 0.983 120 T CA 0.805 63.111 62.100 0.343 0.000 1.193 120 T CB -0.383 68.631 68.868 0.244 0.000 0.938 120 T HN 0.383 nan 8.240 nan 0.000 0.523 121 K N 2.314 122.919 120.400 0.342 0.000 2.443 121 K HA 0.559 4.879 4.320 0.000 0.000 0.252 121 K C 0.294 177.037 176.600 0.238 0.000 0.933 121 K CA -0.745 55.680 56.287 0.230 0.000 0.792 121 K CB 1.534 34.120 32.500 0.143 0.000 1.185 121 K HN 0.674 nan 8.250 nan 0.000 0.425 122 G N 3.865 112.781 108.800 0.194 0.000 2.503 122 G HA2 0.288 4.248 3.960 0.000 0.000 0.257 122 G HA3 0.288 4.248 3.960 0.000 0.000 0.257 122 G C -2.357 172.550 174.900 0.012 0.000 1.214 122 G CA -0.991 44.200 45.100 0.152 0.000 0.839 122 G HN 0.450 nan 8.290 nan 0.000 0.559 123 P HA 0.219 nan 4.420 nan 0.000 0.274 123 P C -0.542 176.686 177.300 -0.120 0.000 1.246 123 P CA -0.379 62.684 63.100 -0.061 0.000 0.795 123 P CB 1.318 32.949 31.700 -0.115 0.000 1.006 124 S N 0.449 116.018 115.700 -0.220 0.000 2.498 124 S HA 0.306 4.776 4.470 0.000 0.000 0.324 124 S C 0.008 174.126 174.600 -0.802 0.000 1.071 124 S CA -0.656 57.292 58.200 -0.420 0.000 1.113 124 S CB 0.567 63.541 63.200 -0.376 0.000 0.976 124 S HN 0.181 nan 8.310 nan 0.000 0.462 125 V N 5.173 124.749 119.914 -0.564 0.000 2.432 125 V HA 0.462 4.582 4.120 0.000 0.000 0.275 125 V C -0.732 175.118 176.094 -0.406 0.000 1.043 125 V CA -0.202 61.827 62.300 -0.451 0.000 0.925 125 V CB -0.006 31.691 31.823 -0.209 0.000 0.985 125 V HN 0.659 nan 8.190 nan 0.000 0.466 126 F N 5.948 125.919 119.950 0.034 0.000 2.538 126 F HA 0.656 5.183 4.527 0.000 0.000 0.325 126 F C -2.156 173.678 175.800 0.057 0.000 1.066 126 F CA -3.120 54.905 58.000 0.041 0.000 0.946 126 F CB 1.702 40.728 39.000 0.044 0.000 1.199 126 F HN 0.275 nan 8.300 nan 0.000 0.473 127 P HA 0.325 nan 4.420 nan 0.000 0.282 127 P C -0.853 176.558 177.300 0.185 0.000 1.249 127 P CA -0.214 63.006 63.100 0.200 0.000 0.806 127 P CB 1.662 33.459 31.700 0.161 0.000 0.984 128 L N 1.884 123.220 121.223 0.189 0.000 2.709 128 L HA 0.404 4.744 4.340 0.000 0.000 0.236 128 L C 0.840 177.780 176.870 0.118 0.000 1.266 128 L CA -0.766 54.164 54.840 0.149 0.000 0.987 128 L CB 0.533 42.693 42.059 0.169 0.000 1.306 128 L HN 0.381 nan 8.230 nan 0.000 0.467 129 A N 2.673 125.552 122.820 0.098 0.000 2.425 129 A HA 0.501 4.821 4.320 0.000 0.000 0.242 129 A C -2.054 175.558 177.584 0.046 0.000 1.077 129 A CA -0.686 51.397 52.037 0.076 0.000 0.781 129 A CB -0.278 18.765 19.000 0.072 0.000 1.020 129 A HN 0.317 nan 8.150 nan 0.000 0.494 130 P HA 0.355 nan 4.420 nan 0.000 0.279 130 P C -0.931 176.379 177.300 0.018 0.000 1.239 130 P CA -0.211 62.897 63.100 0.013 0.000 0.789 130 P CB 1.236 32.936 31.700 0.000 0.000 0.933 131 S N 0.722 116.428 115.700 0.011 0.000 2.750 131 S HA 0.547 5.017 4.470 0.000 0.000 0.276 131 S C -0.954 173.651 174.600 0.007 0.000 1.165 131 S CA -0.570 57.636 58.200 0.011 0.000 1.047 131 S CB 0.838 64.045 63.200 0.012 0.000 1.056 131 S HN 0.781 nan 8.310 nan 0.000 0.481 132 S N 2.385 118.090 115.700 0.008 0.000 2.779 132 S HA 0.228 4.699 4.470 0.000 0.000 0.311 132 S C -1.234 173.370 174.600 0.007 0.000 0.807 132 S CA -0.739 57.464 58.200 0.006 0.000 0.761 132 S CB 0.578 63.779 63.200 0.003 0.000 0.974 132 S HN 0.671 nan 8.310 nan 0.000 0.518 133 K N 2.892 123.296 120.400 0.007 0.000 2.564 133 K HA 0.312 4.632 4.320 0.000 0.000 0.205 133 K C 1.013 177.617 176.600 0.006 0.000 1.053 133 K CA 0.283 56.575 56.287 0.008 0.000 1.072 133 K CB 0.064 32.569 32.500 0.009 0.000 0.822 133 K HN 0.761 nan 8.250 nan 0.000 0.497 134 S N -0.670 115.033 115.700 0.005 0.000 2.074 134 S HA 0.077 4.547 4.470 0.000 0.000 0.169 134 S C 0.788 175.391 174.600 0.004 0.000 1.394 134 S CA 0.603 58.805 58.200 0.004 0.000 1.971 134 S CB 0.002 63.204 63.200 0.003 0.000 0.449 134 S HN 0.098 nan 8.310 nan 0.000 0.364 135 T N 0.707 115.263 114.554 0.003 0.000 4.048 135 T HA 0.256 4.607 4.350 0.000 0.000 0.321 135 T C -0.572 174.130 174.700 0.002 0.000 0.890 135 T CA 0.012 62.114 62.100 0.003 0.000 0.950 135 T CB -0.146 68.724 68.868 0.003 0.000 1.150 135 T HN 0.683 nan 8.240 nan 0.000 0.557 136 S N 1.405 117.106 115.700 0.002 0.000 2.461 136 S HA 0.702 5.172 4.470 0.000 0.000 0.322 136 S C 0.539 175.139 174.600 0.000 0.000 1.063 136 S CA -0.334 57.866 58.200 0.001 0.000 1.120 136 S CB 0.912 64.112 63.200 0.001 0.000 0.968 136 S HN 1.028 nan 8.310 nan 0.000 0.467 137 G N 1.599 110.398 108.800 -0.000 0.000 3.019 137 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 137 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 137 G C 0.423 175.322 174.900 -0.002 0.000 1.056 137 G CA -0.520 44.579 45.100 -0.002 0.000 0.774 137 G HN 1.383 nan 8.290 nan 0.000 0.583 138 G N 0.460 109.258 108.800 -0.003 0.000 3.088 138 G HA2 0.505 4.465 3.960 0.000 0.000 0.217 138 G HA3 0.505 4.465 3.960 0.000 0.000 0.217 138 G C 0.926 175.822 174.900 -0.007 0.000 1.159 138 G CA 1.292 46.391 45.100 -0.002 0.000 0.760 138 G HN 1.703 nan 8.290 nan 0.000 0.550 139 T N -0.936 113.610 114.554 -0.014 0.000 2.882 139 T HA 0.706 5.056 4.350 0.000 0.000 0.287 139 T C -0.197 174.484 174.700 -0.033 0.000 0.992 139 T CA -0.371 61.712 62.100 -0.027 0.000 1.076 139 T CB 2.359 71.210 68.868 -0.029 0.000 0.961 139 T HN 0.341 nan 8.240 nan 0.000 0.490 140 A N 1.722 124.510 122.820 -0.055 0.000 2.355 140 A HA 0.850 5.170 4.320 0.000 0.000 0.317 140 A C -0.067 177.458 177.584 -0.099 0.000 1.094 140 A CA -1.016 50.985 52.037 -0.060 0.000 0.764 140 A CB 1.149 20.117 19.000 -0.053 0.000 1.230 140 A HN 1.367 nan 8.150 nan 0.000 0.448 141 A N 1.682 124.457 122.820 -0.074 0.000 2.305 141 A HA 0.795 5.116 4.320 0.000 0.000 0.322 141 A C -0.606 176.924 177.584 -0.089 0.000 1.187 141 A CA -0.368 51.617 52.037 -0.085 0.000 0.825 141 A CB 0.211 19.192 19.000 -0.031 0.000 1.164 141 A HN 2.012 nan 8.150 nan 0.000 0.498 142 L N -0.213 120.922 121.223 -0.147 0.000 2.518 142 L HA 1.040 5.380 4.340 0.000 0.000 0.257 142 L C -0.118 176.698 176.870 -0.090 0.000 0.980 142 L CA 0.124 54.907 54.840 -0.095 0.000 0.837 142 L CB 1.400 43.380 42.059 -0.132 0.000 1.410 142 L HN 1.238 nan 8.230 nan 0.000 0.410 143 G N -0.727 108.178 108.800 0.175 0.000 2.578 143 G HA2 0.624 4.584 3.960 0.000 0.000 0.302 143 G HA3 0.624 4.584 3.960 0.000 0.000 0.302 143 G C -1.783 173.441 174.900 0.541 0.000 1.243 143 G CA -0.206 45.196 45.100 0.504 0.000 0.843 143 G HN 0.850 nan 8.290 nan 0.000 0.486 144 c N -0.985 117.883 118.600 0.446 0.000 2.889 144 c HA 0.776 5.347 4.570 0.000 0.000 0.307 144 c C -0.880 173.322 174.090 0.187 0.000 1.251 144 c CA -0.485 55.974 56.329 0.218 0.000 1.593 144 c CB 1.373 43.893 42.510 0.016 0.000 2.104 144 c HN 0.718 nan 8.230 nan 0.000 0.476 145 L N 2.810 124.123 121.223 0.150 0.000 2.384 145 L HA 0.511 4.851 4.340 0.000 0.000 0.261 145 L C -0.502 176.389 176.870 0.035 0.000 1.024 145 L CA 0.092 55.019 54.840 0.145 0.000 0.899 145 L CB 0.783 42.979 42.059 0.229 0.000 1.243 145 L HN 0.519 nan 8.230 nan 0.000 0.449 146 V N 5.017 124.953 119.914 0.038 0.000 2.377 146 V HA 0.135 4.255 4.120 0.000 0.000 0.254 146 V C 0.638 176.788 176.094 0.092 0.000 1.060 146 V CA 0.031 62.327 62.300 -0.007 0.000 1.068 146 V CB -0.289 31.541 31.823 0.011 0.000 1.113 146 V HN 0.652 nan 8.190 nan 0.000 0.484 147 K N 3.504 123.877 120.400 -0.045 0.000 2.156 147 K HA 0.308 4.628 4.320 0.000 0.000 0.254 147 K C -0.337 176.291 176.600 0.047 0.000 0.950 147 K CA -0.665 55.643 56.287 0.035 0.000 0.849 147 K CB 0.943 33.487 32.500 0.073 0.000 1.100 147 K HN 0.685 nan 8.250 nan 0.000 0.434 148 D N 2.444 122.867 120.400 0.038 0.000 2.927 148 D HA -0.232 4.408 4.640 0.000 0.000 0.236 148 D C -0.997 175.342 176.300 0.065 0.000 1.163 148 D CA 1.170 55.177 54.000 0.012 0.000 0.801 148 D CB -1.400 39.420 40.800 0.033 0.000 0.975 148 D HN 0.479 nan 8.370 nan 0.000 0.413 149 Y N -1.152 119.154 120.300 0.010 0.000 2.602 149 Y HA 0.827 5.377 4.550 0.000 0.000 0.342 149 Y C -1.026 174.991 175.900 0.195 0.000 1.029 149 Y CA -1.859 56.204 58.100 -0.062 0.000 1.080 149 Y CB 1.657 39.907 38.460 -0.352 0.000 1.284 149 Y HN -0.002 nan 8.280 nan 0.000 0.485 150 F N 2.770 122.888 119.950 0.280 0.000 2.680 150 F HA 0.539 5.066 4.527 0.000 0.000 0.315 150 F C -3.045 173.038 175.800 0.473 0.000 1.099 150 F CA -1.721 56.517 58.000 0.397 0.000 1.033 150 F CB 1.867 40.965 39.000 0.163 0.000 1.285 150 F HN 0.479 nan 8.300 nan 0.000 0.457 151 P HA 0.252 nan 4.420 nan 0.000 0.344 151 P C -0.952 176.388 177.300 0.067 0.000 1.321 151 P CA -0.047 62.726 63.100 -0.546 0.000 0.773 151 P CB 1.151 32.440 31.700 -0.685 0.000 1.723 152 E N -0.091 120.000 120.200 -0.181 0.000 2.318 152 E HA 0.376 4.726 4.350 0.000 0.000 0.265 152 E C -1.728 174.836 176.600 -0.059 0.000 1.069 152 E CA -1.141 55.178 56.400 -0.135 0.000 0.893 152 E CB 0.364 29.832 29.700 -0.387 0.000 1.076 152 E HN 0.449 nan 8.360 nan 0.000 0.414 153 P HA 0.446 nan 4.420 nan 0.000 0.321 153 P C -1.166 176.094 177.300 -0.067 0.000 1.259 153 P CA -0.673 62.403 63.100 -0.039 0.000 0.864 153 P CB 1.493 33.157 31.700 -0.060 0.000 1.355 154 V N 0.338 120.155 119.914 -0.162 0.000 2.483 154 V HA 0.350 4.470 4.120 0.000 0.000 0.297 154 V C 0.065 176.074 176.094 -0.141 0.000 1.027 154 V CA -0.374 61.773 62.300 -0.256 0.000 0.855 154 V CB 1.728 33.160 31.823 -0.652 0.000 0.995 154 V HN 0.807 nan 8.190 nan 0.000 0.424 155 T N 2.946 117.433 114.554 -0.111 0.000 2.856 155 T HA 0.744 5.094 4.350 0.000 0.000 0.292 155 T C -0.574 174.070 174.700 -0.092 0.000 0.980 155 T CA -0.624 61.429 62.100 -0.079 0.000 1.091 155 T CB 1.519 70.348 68.868 -0.065 0.000 0.936 155 T HN 0.343 nan 8.240 nan 0.000 0.503 156 V N 3.095 122.968 119.914 -0.069 0.000 2.569 156 V HA 0.676 4.796 4.120 0.000 0.000 0.301 156 V C -0.164 175.887 176.094 -0.072 0.000 1.044 156 V CA -0.828 61.413 62.300 -0.099 0.000 0.874 156 V CB 1.648 33.432 31.823 -0.064 0.000 1.002 156 V HN 1.268 nan 8.190 nan 0.000 0.424 157 S N 2.651 118.266 115.700 -0.142 0.000 2.599 157 S HA 0.839 5.309 4.470 0.000 0.000 0.287 157 S C -1.640 172.869 174.600 -0.151 0.000 1.105 157 S CA -0.840 57.332 58.200 -0.047 0.000 0.899 157 S CB 1.873 65.065 63.200 -0.012 0.000 1.100 157 S HN 0.498 nan 8.310 nan 0.000 0.482 158 W N 0.986 122.298 121.300 0.020 0.000 2.606 158 W HA 0.550 5.210 4.660 0.000 0.000 0.332 158 W C 0.311 176.860 176.519 0.050 0.000 1.052 158 W CA -0.406 56.967 57.345 0.046 0.000 1.223 158 W CB 0.632 30.129 29.460 0.062 0.000 1.383 158 W HN 0.797 nan 8.180 nan 0.000 0.524 159 N N 1.888 120.757 118.700 0.282 0.000 2.708 159 N HA -0.252 4.489 4.740 0.000 0.000 0.251 159 N C 0.125 175.695 175.510 0.101 0.000 1.017 159 N CA 1.783 54.936 53.050 0.171 0.000 0.742 159 N CB -1.334 37.265 38.487 0.187 0.000 0.943 159 N HN 0.592 nan 8.380 nan 0.000 0.539 160 S N -2.891 112.848 115.700 0.064 0.000 3.587 160 S HA -0.175 4.295 4.470 0.000 0.000 0.337 160 S C 1.314 175.940 174.600 0.044 0.000 1.119 160 S CA 1.843 60.063 58.200 0.033 0.000 0.976 160 S CB -1.575 61.636 63.200 0.018 0.000 0.922 160 S HN 1.385 nan 8.310 nan 0.000 0.503 161 G N -0.407 108.437 108.800 0.073 0.000 2.194 161 G HA2 -0.122 3.838 3.960 0.000 0.000 0.236 161 G HA3 -0.122 3.838 3.960 0.000 0.000 0.236 161 G C 0.833 175.773 174.900 0.066 0.000 0.987 161 G CA 0.817 45.956 45.100 0.065 0.000 0.635 161 G HN 1.732 nan 8.290 nan 0.000 0.520 162 A N -0.952 121.912 122.820 0.075 0.000 2.119 162 A HA 0.596 4.916 4.320 0.000 0.000 0.217 162 A C 0.976 178.609 177.584 0.082 0.000 1.153 162 A CA 1.585 53.661 52.037 0.064 0.000 0.692 162 A CB 0.079 19.113 19.000 0.056 0.000 0.799 162 A HN 1.181 nan 8.150 nan 0.000 0.458 163 L N -0.136 121.162 121.223 0.125 0.000 2.349 163 L HA 0.518 4.858 4.340 0.000 0.000 0.278 163 L C 0.786 177.718 176.870 0.103 0.000 0.996 163 L CA 0.803 55.717 54.840 0.123 0.000 0.825 163 L CB 2.054 44.232 42.059 0.199 0.000 1.243 163 L HN 0.270 nan 8.230 nan 0.000 0.412 164 T N -1.626 112.946 114.554 0.030 0.000 3.100 164 T HA 0.159 4.509 4.350 0.000 0.000 0.255 164 T C 0.649 175.312 174.700 -0.062 0.000 0.893 164 T CA 0.216 62.318 62.100 0.002 0.000 0.882 164 T CB -0.050 68.822 68.868 0.006 0.000 1.266 164 T HN 0.378 nan 8.240 nan 0.000 0.528 165 S N 0.814 116.477 115.700 -0.061 0.000 2.510 165 S HA 0.486 4.956 4.470 0.000 0.000 0.279 165 S C 1.607 176.124 174.600 -0.138 0.000 1.284 165 S CA 0.912 59.060 58.200 -0.088 0.000 1.059 165 S CB -0.179 62.989 63.200 -0.054 0.000 0.901 165 S HN 1.423 nan 8.310 nan 0.000 0.491 166 G N 3.251 111.941 108.800 -0.184 0.000 2.253 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 166 G C 0.250 174.954 174.900 -0.326 0.000 0.998 166 G CA 0.109 45.076 45.100 -0.222 0.000 0.621 166 G HN 0.900 nan 8.290 nan 0.000 0.524 167 V N 1.790 121.510 119.914 -0.324 0.000 3.096 167 V HA 0.497 4.617 4.120 0.000 0.000 0.306 167 V C 0.517 176.347 176.094 -0.439 0.000 1.088 167 V CA 0.055 62.169 62.300 -0.309 0.000 1.129 167 V CB 1.269 32.993 31.823 -0.164 0.000 1.014 167 V HN 0.425 nan 8.190 nan 0.000 0.486 168 H N 0.804 119.798 119.070 -0.128 0.000 3.149 168 H HA 0.327 4.883 4.556 0.000 0.000 0.334 168 H C -0.899 174.260 175.328 -0.281 0.000 1.000 168 H CA -0.437 55.444 56.048 -0.279 0.000 1.415 168 H CB 1.955 31.459 29.762 -0.430 0.000 1.819 168 H HN 0.612 nan 8.280 nan 0.000 0.486 169 T N 5.274 119.753 114.554 -0.126 0.000 2.893 169 T HA 0.288 4.638 4.350 0.000 0.000 0.324 169 T C 0.375 175.014 174.700 -0.102 0.000 1.082 169 T CA -0.529 61.562 62.100 -0.016 0.000 0.983 169 T CB -0.182 68.725 68.868 0.065 0.000 1.005 169 T HN 0.160 nan 8.240 nan 0.000 0.475 170 F N 3.426 123.447 119.950 0.119 0.000 2.545 170 F HA 0.302 4.830 4.527 0.000 0.000 0.348 170 F C -1.584 174.263 175.800 0.078 0.000 1.163 170 F CA -1.977 56.074 58.000 0.084 0.000 1.331 170 F CB -0.243 38.799 39.000 0.071 0.000 1.138 170 F HN 0.312 nan 8.300 nan 0.000 0.602 171 P HA 0.189 nan 4.420 nan 0.000 0.271 171 P C -0.983 176.418 177.300 0.169 0.000 1.216 171 P CA -0.320 62.872 63.100 0.154 0.000 0.776 171 P CB 0.581 32.354 31.700 0.122 0.000 0.881 172 A N 3.020 125.922 122.820 0.136 0.000 2.462 172 A HA 0.398 4.718 4.320 0.000 0.000 0.243 172 A C 0.273 177.948 177.584 0.152 0.000 1.076 172 A CA -0.204 51.923 52.037 0.150 0.000 0.773 172 A CB -0.255 18.815 19.000 0.116 0.000 1.010 172 A HN 0.491 nan 8.150 nan 0.000 0.493 173 V N 1.617 121.622 119.914 0.151 0.000 2.483 173 V HA 0.664 4.784 4.120 0.000 0.000 0.295 173 V C -0.286 175.899 176.094 0.151 0.000 1.035 173 V CA -1.021 61.361 62.300 0.135 0.000 0.896 173 V CB 1.298 33.164 31.823 0.072 0.000 0.986 173 V HN 0.831 nan 8.190 nan 0.000 0.447 174 L N 5.558 126.861 121.223 0.134 0.000 2.295 174 L HA 0.452 4.792 4.340 0.000 0.000 0.288 174 L C 0.515 177.340 176.870 -0.075 0.000 1.079 174 L CA 0.487 55.296 54.840 -0.052 0.000 0.830 174 L CB 0.422 42.450 42.059 -0.051 0.000 1.200 174 L HN 0.931 nan 8.230 nan 0.000 0.438 175 Q N 1.980 121.713 119.800 -0.111 0.000 2.407 175 Q HA 0.172 4.513 4.340 0.000 0.000 0.214 175 Q C 1.313 177.262 176.000 -0.084 0.000 1.043 175 Q CA 0.320 56.078 55.803 -0.075 0.000 0.983 175 Q CB 0.277 28.974 28.738 -0.067 0.000 1.211 175 Q HN 0.763 nan 8.270 nan 0.000 0.564 176 S N -0.486 115.179 115.700 -0.058 0.000 2.442 176 S HA -0.163 4.307 4.470 0.000 0.000 0.236 176 S C 1.753 176.309 174.600 -0.072 0.000 1.007 176 S CA 1.268 59.434 58.200 -0.055 0.000 0.965 176 S CB -0.444 62.734 63.200 -0.037 0.000 0.773 176 S HN 0.644 nan 8.310 nan 0.000 0.504 177 S N 0.461 116.112 115.700 -0.082 0.000 2.481 177 S HA 0.330 4.800 4.470 0.000 0.000 0.231 177 S C 1.774 176.288 174.600 -0.143 0.000 0.996 177 S CA 0.696 58.839 58.200 -0.095 0.000 0.942 177 S CB -0.936 62.215 63.200 -0.081 0.000 0.768 177 S HN 1.571 nan 8.310 nan 0.000 0.520 178 G N 0.441 109.142 108.800 -0.166 0.000 2.175 178 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 178 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 178 G C -0.120 174.598 174.900 -0.303 0.000 0.982 178 G CA 0.206 45.172 45.100 -0.223 0.000 0.641 178 G HN 0.525 nan 8.290 nan 0.000 0.527 179 L N -0.021 121.049 121.223 -0.254 0.000 2.344 179 L HA 0.690 5.030 4.340 0.000 0.000 0.272 179 L C 0.601 177.265 176.870 -0.344 0.000 1.035 179 L CA -1.551 53.158 54.840 -0.219 0.000 0.807 179 L CB 0.870 42.860 42.059 -0.116 0.000 1.237 179 L HN 0.056 nan 8.230 nan 0.000 0.442 180 Y N 0.480 120.620 120.300 -0.267 0.000 2.300 180 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 180 Y C 0.582 176.042 175.900 -0.734 0.000 1.270 180 Y CA -0.189 57.555 58.100 -0.592 0.000 1.352 180 Y CB 1.540 39.415 38.460 -0.974 0.000 1.286 180 Y HN 0.475 nan 8.280 nan 0.000 0.536 181 S N 2.265 117.809 115.700 -0.260 0.000 2.584 181 S HA 0.662 5.132 4.470 0.000 0.000 0.280 181 S C -1.993 172.682 174.600 0.125 0.000 1.162 181 S CA -0.727 57.453 58.200 -0.033 0.000 0.951 181 S CB 0.197 63.399 63.200 0.004 0.000 1.108 181 S HN 0.649 nan 8.310 nan 0.000 0.464 182 L N 2.078 123.451 121.223 0.249 0.000 2.359 182 L HA 1.034 5.374 4.340 0.000 0.000 0.256 182 L C -0.530 176.467 176.870 0.211 0.000 1.026 182 L CA -0.549 54.431 54.840 0.233 0.000 0.828 182 L CB 1.504 43.733 42.059 0.284 0.000 1.406 182 L HN 0.618 nan 8.230 nan 0.000 0.413 183 S N -0.090 115.755 115.700 0.241 0.000 2.607 183 S HA 0.891 5.361 4.470 0.000 0.000 0.303 183 S C -0.422 174.442 174.600 0.441 0.000 1.086 183 S CA -0.525 57.836 58.200 0.268 0.000 0.995 183 S CB 1.482 64.767 63.200 0.141 0.000 1.084 183 S HN 1.049 nan 8.310 nan 0.000 0.507 184 S N 0.685 116.635 115.700 0.417 0.000 2.677 184 S HA 0.668 5.138 4.470 0.000 0.000 0.283 184 S C -0.706 174.207 174.600 0.523 0.000 1.159 184 S CA -0.516 57.966 58.200 0.470 0.000 1.001 184 S CB 0.464 63.911 63.200 0.412 0.000 1.032 184 S HN 1.411 nan 8.310 nan 0.000 0.487 185 V N 2.052 122.199 119.914 0.389 0.000 3.155 185 V HA 1.030 5.151 4.120 0.000 0.000 0.313 185 V C -0.552 175.463 176.094 -0.131 0.000 1.162 185 V CA -0.796 61.600 62.300 0.159 0.000 1.048 185 V CB 1.546 33.498 31.823 0.215 0.000 1.092 185 V HN 0.948 nan 8.190 nan 0.000 0.447 186 V N 0.560 120.266 119.914 -0.347 0.000 2.823 186 V HA 0.598 4.718 4.120 0.000 0.000 0.296 186 V C -0.393 175.484 176.094 -0.362 0.000 1.250 186 V CA 0.276 62.303 62.300 -0.455 0.000 0.939 186 V CB 2.268 33.576 31.823 -0.858 0.000 1.062 186 V HN 1.261 nan 8.190 nan 0.000 0.433 187 T N 5.992 120.409 114.554 -0.228 0.000 2.817 187 T HA 0.707 5.057 4.350 0.000 0.000 0.293 187 T C -0.180 174.391 174.700 -0.215 0.000 0.964 187 T CA -0.134 61.860 62.100 -0.176 0.000 1.085 187 T CB 1.219 70.037 68.868 -0.082 0.000 0.921 187 T HN 1.501 nan 8.240 nan 0.000 0.502 188 V N 0.014 119.793 119.914 -0.225 0.000 3.049 188 V HA 0.690 4.810 4.120 0.000 0.000 0.309 188 V C -3.242 172.796 176.094 -0.093 0.000 1.148 188 V CA -3.459 58.727 62.300 -0.190 0.000 0.990 188 V CB 1.778 33.372 31.823 -0.381 0.000 1.039 188 V HN 0.478 nan 8.190 nan 0.000 0.430 189 P HA 0.202 nan 4.420 nan 0.000 0.263 189 P C 0.925 178.239 177.300 0.023 0.000 1.195 189 P CA 0.525 63.629 63.100 0.006 0.000 0.762 189 P CB 0.884 32.600 31.700 0.027 0.000 0.799 190 S N 2.565 118.272 115.700 0.011 0.000 2.365 190 S HA -0.211 4.259 4.470 0.000 0.000 0.225 190 S C 1.990 176.615 174.600 0.042 0.000 1.039 190 S CA 2.125 60.338 58.200 0.021 0.000 1.033 190 S CB -0.955 62.252 63.200 0.012 0.000 0.887 190 S HN 0.698 nan 8.310 nan 0.000 0.447 191 S N 2.154 117.875 115.700 0.035 0.000 2.423 191 S HA -0.193 4.277 4.470 0.000 0.000 0.238 191 S C 1.919 176.550 174.600 0.052 0.000 1.028 191 S CA 1.576 59.798 58.200 0.036 0.000 1.000 191 S CB -0.841 62.374 63.200 0.026 0.000 0.797 191 S HN 0.685 nan 8.310 nan 0.000 0.487 192 S N 2.165 117.914 115.700 0.081 0.000 2.461 192 S HA 0.156 4.626 4.470 0.000 0.000 0.228 192 S C 1.823 176.510 174.600 0.144 0.000 1.005 192 S CA 0.544 58.811 58.200 0.111 0.000 0.942 192 S CB -0.882 62.428 63.200 0.184 0.000 0.776 192 S HN 0.534 nan 8.310 nan 0.000 0.514 193 L N 1.277 122.605 121.223 0.174 0.000 2.064 193 L HA -0.130 4.210 4.340 0.000 0.000 0.216 193 L C 2.776 179.708 176.870 0.104 0.000 1.077 193 L CA 1.599 56.552 54.840 0.187 0.000 0.766 193 L CB -1.175 40.959 42.059 0.125 0.000 0.890 193 L HN 0.589 nan 8.230 nan 0.000 0.435 194 G N -1.811 107.026 108.800 0.062 0.000 2.880 194 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 194 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 194 G C 1.436 176.343 174.900 0.011 0.000 1.157 194 G CA 0.878 45.998 45.100 0.035 0.000 0.779 194 G HN 0.478 nan 8.290 nan 0.000 0.539 195 T N -3.636 110.917 114.554 -0.001 0.000 2.959 195 T HA 0.278 4.628 4.350 0.000 0.000 0.254 195 T C 0.625 175.283 174.700 -0.070 0.000 1.003 195 T CA -0.081 62.004 62.100 -0.024 0.000 0.950 195 T CB 0.471 69.331 68.868 -0.014 0.000 1.090 195 T HN 0.126 nan 8.240 nan 0.000 0.503 196 Q N 2.104 121.828 119.800 -0.127 0.000 2.331 196 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 196 Q C -1.189 174.519 176.000 -0.487 0.000 1.006 196 Q CA -0.221 55.403 55.803 -0.299 0.000 0.818 196 Q CB 1.685 30.200 28.738 -0.372 0.000 1.276 196 Q HN 0.167 nan 8.270 nan 0.000 0.450 197 T N 4.618 118.955 114.554 -0.362 0.000 2.832 197 T HA 0.325 4.675 4.350 0.000 0.000 0.296 197 T C -0.974 173.525 174.700 -0.335 0.000 0.968 197 T CA 0.241 62.191 62.100 -0.249 0.000 1.107 197 T CB 0.071 68.886 68.868 -0.089 0.000 0.916 197 T HN 0.366 nan 8.240 nan 0.000 0.517 198 Y N 2.815 123.191 120.300 0.128 0.000 2.328 198 Y HA 0.601 5.152 4.550 0.000 0.000 0.336 198 Y C 0.151 176.224 175.900 0.290 0.000 0.960 198 Y CA -1.235 57.000 58.100 0.226 0.000 1.134 198 Y CB 0.841 39.422 38.460 0.201 0.000 1.166 198 Y HN 0.455 nan 8.280 nan 0.000 0.464 199 I N 3.524 124.356 120.570 0.437 0.000 2.569 199 I HA 0.387 4.557 4.170 0.000 0.000 0.290 199 I C -0.784 175.278 176.117 -0.090 0.000 1.088 199 I CA -0.964 60.440 61.300 0.173 0.000 1.047 199 I CB 1.677 39.719 38.000 0.071 0.000 1.237 199 I HN 0.622 nan 8.210 nan 0.000 0.421 200 c N 2.451 120.723 118.600 -0.546 0.000 2.307 200 c HA 0.551 5.121 4.570 0.000 0.000 0.340 200 c C -0.051 173.746 174.090 -0.489 0.000 1.275 200 c CA -0.768 54.928 56.329 -1.054 0.000 1.811 200 c CB -0.694 40.923 42.510 -1.488 0.000 2.372 200 c HN 0.837 nan 8.230 nan 0.000 0.531 201 N N 2.515 120.982 118.700 -0.387 0.000 2.678 201 N HA 0.469 5.209 4.740 0.000 0.000 0.231 201 N C -0.669 174.716 175.510 -0.207 0.000 1.038 201 N CA -0.455 52.464 53.050 -0.218 0.000 0.932 201 N CB 1.251 39.655 38.487 -0.138 0.000 1.176 201 N HN 0.651 nan 8.380 nan 0.000 0.511 202 V N 2.019 121.817 119.914 -0.193 0.000 2.509 202 V HA 0.357 4.477 4.120 0.000 0.000 0.284 202 V C -0.179 175.842 176.094 -0.121 0.000 1.047 202 V CA -0.714 61.485 62.300 -0.168 0.000 0.952 202 V CB 0.909 32.625 31.823 -0.178 0.000 0.988 202 V HN 0.659 nan 8.190 nan 0.000 0.469 203 N N 2.543 121.178 118.700 -0.109 0.000 2.480 203 N HA 0.253 4.993 4.740 0.000 0.000 0.289 203 N C -1.069 174.411 175.510 -0.051 0.000 1.073 203 N CA -0.490 52.517 53.050 -0.072 0.000 0.885 203 N CB 1.833 40.278 38.487 -0.069 0.000 1.421 203 N HN 0.876 nan 8.380 nan 0.000 0.503 204 H N 2.107 121.087 119.070 -0.149 0.000 2.683 204 H HA 0.124 4.681 4.556 0.000 0.000 0.270 204 H C 0.578 175.852 175.328 -0.089 0.000 1.201 204 H CA -0.406 55.546 56.048 -0.160 0.000 1.277 204 H CB 1.002 30.665 29.762 -0.165 0.000 1.400 204 H HN 0.343 nan 8.280 nan 0.000 0.504 205 K N 4.503 124.758 120.400 -0.241 0.000 2.103 205 K HA -0.050 4.270 4.320 0.000 0.000 0.207 205 K C -1.121 175.306 176.600 -0.288 0.000 1.048 205 K CA 1.128 57.285 56.287 -0.215 0.000 0.930 205 K CB -0.720 31.694 32.500 -0.144 0.000 0.716 205 K HN 0.488 nan 8.250 nan 0.000 0.444 206 P HA -0.093 nan 4.420 nan 0.000 0.218 206 P C 0.619 177.770 177.300 -0.248 0.000 1.148 206 P CA 1.539 64.418 63.100 -0.368 0.000 0.822 206 P CB 0.058 31.500 31.700 -0.431 0.000 0.784 207 S N -2.795 112.718 115.700 -0.311 0.000 2.539 207 S HA 0.167 4.637 4.470 0.000 0.000 0.221 207 S C 0.711 175.298 174.600 -0.022 0.000 0.987 207 S CA -0.001 58.181 58.200 -0.030 0.000 0.929 207 S CB -1.051 62.270 63.200 0.201 0.000 0.832 207 S HN 0.038 nan 8.310 nan 0.000 0.492 208 N N 1.062 119.714 118.700 -0.080 0.000 2.740 208 N HA -0.152 4.588 4.740 0.000 0.000 0.248 208 N C -1.033 174.466 175.510 -0.018 0.000 1.062 208 N CA 1.135 54.156 53.050 -0.048 0.000 0.704 208 N CB -1.784 36.687 38.487 -0.028 0.000 0.968 208 N HN 0.519 nan 8.380 nan 0.000 0.547 209 T N 1.103 115.654 114.554 -0.003 0.000 2.867 209 T HA 0.517 4.867 4.350 0.000 0.000 0.282 209 T C -0.042 174.653 174.700 -0.008 0.000 1.000 209 T CA -0.395 61.716 62.100 0.019 0.000 1.042 209 T CB 1.672 70.584 68.868 0.074 0.000 0.973 209 T HN 0.143 nan 8.240 nan 0.000 0.465 210 K N 1.600 121.989 120.400 -0.019 0.000 2.513 210 K HA 0.697 5.017 4.320 0.000 0.000 0.251 210 K C -1.811 174.764 176.600 -0.042 0.000 0.939 210 K CA -0.770 55.495 56.287 -0.037 0.000 0.793 210 K CB 2.696 35.175 32.500 -0.035 0.000 1.241 210 K HN 0.380 nan 8.250 nan 0.000 0.431 211 V N 2.741 122.618 119.914 -0.062 0.000 2.817 211 V HA 0.404 4.524 4.120 0.000 0.000 0.303 211 V C -2.027 174.017 176.094 -0.084 0.000 1.151 211 V CA -0.582 61.680 62.300 -0.063 0.000 0.929 211 V CB 2.083 33.864 31.823 -0.069 0.000 1.030 211 V HN 0.735 nan 8.190 nan 0.000 0.427 212 D N 5.194 125.555 120.400 -0.065 0.000 2.440 212 D HA 0.391 5.031 4.640 0.000 0.000 0.239 212 D C -0.834 175.435 176.300 -0.051 0.000 1.084 212 D CA -0.379 53.577 54.000 -0.074 0.000 0.843 212 D CB 2.113 42.883 40.800 -0.050 0.000 1.097 212 D HN 0.503 nan 8.370 nan 0.000 0.531 213 K N 2.026 122.384 120.400 -0.069 0.000 2.339 213 K HA 0.220 4.540 4.320 0.000 0.000 0.264 213 K C -0.354 176.256 176.600 0.015 0.000 0.986 213 K CA -0.576 55.700 56.287 -0.019 0.000 0.866 213 K CB 0.931 33.422 32.500 -0.016 0.000 1.103 213 K HN 0.011 nan 8.250 nan 0.000 0.441 214 K N 2.746 123.178 120.400 0.053 0.000 2.379 214 K HA 0.176 4.496 4.320 0.000 0.000 0.284 214 K C -0.808 175.875 176.600 0.139 0.000 1.044 214 K CA -0.359 55.988 56.287 0.100 0.000 0.974 214 K CB 0.893 33.442 32.500 0.082 0.000 0.962 214 K HN 0.330 nan 8.250 nan 0.000 0.474 215 V N 5.172 125.219 119.914 0.222 0.000 2.328 215 V HA 0.146 4.266 4.120 0.000 0.000 0.278 215 V C -0.053 176.177 176.094 0.227 0.000 1.021 215 V CA -0.545 61.898 62.300 0.238 0.000 0.838 215 V CB 0.855 32.888 31.823 0.350 0.000 0.999 215 V HN 0.816 nan 8.190 nan 0.000 0.447 216 E N 5.475 125.771 120.200 0.161 0.000 2.320 216 E HA 0.696 5.046 4.350 0.000 0.000 0.264 216 E C -2.998 173.666 176.600 0.107 0.000 0.923 216 E CA -2.687 53.798 56.400 0.141 0.000 0.796 216 E CB 1.707 31.473 29.700 0.110 0.000 1.262 216 E HN 0.329 nan 8.360 nan 0.000 0.428 217 P HA 0.030 nan 4.420 nan 0.000 0.265 217 P C -1.026 176.307 177.300 0.054 0.000 1.193 217 P CA -0.055 63.086 63.100 0.068 0.000 0.765 217 P CB 0.348 32.087 31.700 0.064 0.000 0.823 218 K N 1.814 122.240 120.400 0.044 0.000 2.319 218 K HA 0.280 4.601 4.320 0.000 0.000 0.237 218 K C 0.405 177.022 176.600 0.028 0.000 1.113 218 K CA -0.218 56.090 56.287 0.035 0.000 1.072 218 K CB 0.536 33.055 32.500 0.032 0.000 1.734 218 K HN 0.352 nan 8.250 nan 0.000 0.429 219 S N 0.000 115.717 115.700 0.028 0.000 2.498 219 S HA 0.000 4.470 4.470 0.000 0.000 0.327 219 S CA 0.000 58.214 58.200 0.023 0.000 1.107 219 S CB 0.000 63.214 63.200 0.024 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517