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 1yum_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR AP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.943 174.900 0.072 0.000 0.946 2 G CA 0.000 45.135 45.100 0.059 0.000 0.502 3 K N -0.285 120.163 120.400 0.080 0.000 2.168 3 K HA 0.738 5.059 4.320 0.000 0.000 0.239 3 K C -0.650 176.039 176.600 0.149 0.000 0.999 3 K CA -0.831 55.513 56.287 0.095 0.000 0.900 3 K CB 1.785 34.332 32.500 0.079 0.000 1.111 3 K HN 0.344 nan 8.250 nan 0.000 0.452 4 R N 1.313 121.915 120.500 0.171 0.000 2.358 4 R HA 0.325 4.665 4.340 0.000 0.000 0.309 4 R C -0.951 175.484 176.300 0.226 0.000 1.026 4 R CA -0.643 55.626 56.100 0.282 0.000 0.909 4 R CB 0.561 30.988 30.300 0.212 0.000 1.153 4 R HN 0.367 nan 8.270 nan 0.000 0.515 5 I N 1.949 122.694 120.570 0.292 0.000 2.359 5 I HA 0.385 4.555 4.170 0.000 0.000 0.294 5 I C 0.994 177.275 176.117 0.273 0.000 0.987 5 I CA -1.004 60.421 61.300 0.208 0.000 1.225 5 I CB 1.321 39.408 38.000 0.146 0.000 1.366 5 I HN 0.571 nan 8.210 nan 0.000 0.466 6 G N 6.157 115.052 108.800 0.159 0.000 2.461 6 G HA2 0.749 4.710 3.960 0.000 0.000 0.329 6 G HA3 0.749 4.710 3.960 0.000 0.000 0.329 6 G C -1.023 173.957 174.900 0.134 0.000 1.170 6 G CA -0.569 44.616 45.100 0.142 0.000 0.935 6 G HN 0.453 nan 8.290 nan 0.000 0.492 7 L N 1.053 122.363 121.223 0.144 0.000 2.404 7 L HA 0.388 4.728 4.340 0.000 0.000 0.272 7 L C -1.425 175.593 176.870 0.247 0.000 0.980 7 L CA -0.774 54.166 54.840 0.166 0.000 0.836 7 L CB 2.192 44.336 42.059 0.141 0.000 1.238 7 L HN 0.397 nan 8.230 nan 0.000 0.408 8 F N 2.960 122.962 119.950 0.087 0.000 2.366 8 F HA 0.679 5.206 4.527 0.000 0.000 0.366 8 F C 0.338 176.247 175.800 0.181 0.000 1.096 8 F CA -1.401 56.674 58.000 0.125 0.000 1.060 8 F CB 1.308 40.390 39.000 0.136 0.000 1.282 8 F HN 0.358 nan 8.300 nan 0.000 0.450 9 G N 2.255 111.258 108.800 0.339 0.000 2.400 9 G HA2 0.608 4.569 3.960 0.000 0.000 0.301 9 G HA3 0.608 4.569 3.960 0.000 0.000 0.301 9 G C -0.466 174.319 174.900 -0.191 0.000 1.154 9 G CA -0.266 44.891 45.100 0.095 0.000 0.852 9 G HN 1.083 nan 8.290 nan 0.000 0.511 10 G N -0.620 107.918 108.800 -0.438 0.000 2.523 10 G HA2 0.508 4.469 3.960 0.000 0.000 0.291 10 G HA3 0.508 4.469 3.960 0.000 0.000 0.291 10 G C 0.611 175.007 174.900 -0.840 0.000 1.450 10 G CA 0.582 45.034 45.100 -1.080 0.000 0.790 10 G HN 0.972 nan 8.290 nan 0.000 0.496 11 T N -2.412 111.725 114.554 -0.695 0.000 2.851 11 T HA 0.123 4.474 4.350 0.000 0.000 0.262 11 T C 1.098 175.624 174.700 -0.290 0.000 1.043 11 T CA 1.371 63.249 62.100 -0.369 0.000 1.140 11 T CB -0.448 68.279 68.868 -0.234 0.000 0.872 11 T HN 1.290 nan 8.240 nan 0.000 0.446 12 F N 1.726 121.481 119.950 -0.325 0.000 2.695 12 F HA -0.093 4.435 4.527 0.000 0.000 0.305 12 F C -0.049 175.669 175.800 -0.136 0.000 1.044 12 F CA 0.165 57.944 58.000 -0.369 0.000 1.049 12 F CB -1.861 36.891 39.000 -0.414 0.000 1.267 12 F HN 0.284 nan 8.300 nan 0.000 0.828 13 D N 1.789 122.230 120.400 0.069 0.000 2.749 13 D HA 0.291 4.931 4.640 0.000 0.000 0.338 13 D C -2.418 173.940 176.300 0.097 0.000 1.236 13 D CA -1.645 52.449 54.000 0.157 0.000 0.845 13 D CB 1.060 41.932 40.800 0.120 0.000 1.080 13 D HN 0.085 nan 8.370 nan 0.000 0.497 14 P HA 0.207 nan 4.420 nan 0.000 0.284 14 P C -0.073 177.320 177.300 0.156 0.000 1.287 14 P CA -0.730 62.455 63.100 0.142 0.000 0.824 14 P CB 1.508 33.279 31.700 0.118 0.000 1.180 15 V N 2.297 122.284 119.914 0.122 0.000 2.673 15 V HA 0.077 4.197 4.120 0.000 0.000 0.303 15 V C 0.018 176.253 176.094 0.234 0.000 1.046 15 V CA 0.936 63.315 62.300 0.131 0.000 1.126 15 V CB -1.113 30.649 31.823 -0.101 0.000 0.934 15 V HN 0.863 nan 8.190 nan 0.000 0.487 16 H N 4.006 123.383 119.070 0.511 0.000 2.949 16 H HA 0.483 5.039 4.556 0.000 0.000 0.310 16 H C 0.774 176.181 175.328 0.130 0.000 1.405 16 H CA -0.424 55.733 56.048 0.182 0.000 1.253 16 H CB 0.554 30.351 29.762 0.057 0.000 1.932 16 H HN 0.416 nan 8.280 nan 0.000 0.602 17 I N -1.982 118.771 120.570 0.304 0.000 2.756 17 I HA 0.087 4.257 4.170 0.000 0.000 0.262 17 I C 1.774 178.023 176.117 0.221 0.000 1.225 17 I CA 1.325 62.749 61.300 0.207 0.000 1.472 17 I CB -0.781 37.295 38.000 0.126 0.000 1.094 17 I HN 0.669 nan 8.210 nan 0.000 0.454 18 G N 1.356 110.353 108.800 0.329 0.000 2.421 18 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 18 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 18 G C 1.294 176.321 174.900 0.212 0.000 1.171 18 G CA 1.181 46.404 45.100 0.205 0.000 0.775 18 G HN 0.540 nan 8.290 nan 0.000 0.543 19 H N -0.733 118.530 119.070 0.322 0.000 2.353 19 H HA 0.022 4.578 4.556 0.000 0.000 0.300 19 H C 2.655 178.200 175.328 0.360 0.000 1.090 19 H CA 1.396 57.646 56.048 0.336 0.000 1.327 19 H CB -0.004 29.862 29.762 0.173 0.000 1.383 19 H HN 0.164 nan 8.280 nan 0.000 0.508 20 M N 0.098 119.904 119.600 0.344 0.000 2.200 20 M HA -0.051 4.429 4.480 0.000 0.000 0.265 20 M C 2.254 178.660 176.300 0.176 0.000 1.066 20 M CA 1.154 56.592 55.300 0.231 0.000 1.127 20 M CB -0.433 32.260 32.600 0.154 0.000 1.379 20 M HN 0.077 nan 8.290 nan 0.000 0.420 21 R N -0.093 120.498 120.500 0.152 0.000 2.092 21 R HA -0.049 4.291 4.340 0.000 0.000 0.231 21 R C 2.384 178.731 176.300 0.079 0.000 1.119 21 R CA 1.898 58.055 56.100 0.095 0.000 0.970 21 R CB -0.820 29.523 30.300 0.071 0.000 0.864 21 R HN 0.338 nan 8.270 nan 0.000 0.440 22 S N -0.722 115.041 115.700 0.105 0.000 2.383 22 S HA -0.042 4.428 4.470 0.000 0.000 0.227 22 S C 1.876 176.453 174.600 -0.038 0.000 1.026 22 S CA 1.120 59.333 58.200 0.021 0.000 0.981 22 S CB -0.303 62.916 63.200 0.031 0.000 0.818 22 S HN 0.488 nan 8.310 nan 0.000 0.472 23 A N 0.589 123.453 122.820 0.074 0.000 1.970 23 A HA 0.131 4.451 4.320 0.000 0.000 0.216 23 A C 2.288 179.900 177.584 0.046 0.000 1.170 23 A CA 1.262 53.332 52.037 0.055 0.000 0.645 23 A CB -0.804 18.363 19.000 0.277 0.000 0.816 23 A HN 0.429 nan 8.150 nan 0.000 0.447 24 V N 0.261 120.212 119.914 0.062 0.000 2.261 24 V HA -0.290 3.831 4.120 0.000 0.000 0.246 24 V C 2.445 178.556 176.094 0.029 0.000 1.047 24 V CA 2.393 64.719 62.300 0.044 0.000 1.015 24 V CB -0.803 31.048 31.823 0.046 0.000 0.642 24 V HN 0.633 nan 8.190 nan 0.000 0.446 25 E N -0.636 119.578 120.200 0.023 0.000 2.077 25 E HA -0.249 4.101 4.350 0.000 0.000 0.193 25 E C 2.182 178.804 176.600 0.036 0.000 0.989 25 E CA 1.513 57.926 56.400 0.021 0.000 0.800 25 E CB -0.220 29.485 29.700 0.009 0.000 0.746 25 E HN 0.424 nan 8.360 nan 0.000 0.452 26 M N 0.458 120.068 119.600 0.017 0.000 2.319 26 M HA -0.013 4.467 4.480 0.000 0.000 0.265 26 M C 2.073 178.440 176.300 0.111 0.000 1.068 26 M CA 1.101 56.447 55.300 0.078 0.000 1.118 26 M CB -0.237 32.325 32.600 -0.063 0.000 1.395 26 M HN 0.061 nan 8.290 nan 0.000 0.435 27 A N 0.421 123.266 122.820 0.041 0.000 1.930 27 A HA -0.152 4.168 4.320 0.000 0.000 0.217 27 A C 1.899 179.510 177.584 0.045 0.000 1.175 27 A CA 1.590 53.650 52.037 0.039 0.000 0.627 27 A CB -0.558 18.456 19.000 0.024 0.000 0.815 27 A HN 0.668 nan 8.150 nan 0.000 0.443 28 E N -0.843 119.378 120.200 0.034 0.000 2.072 28 E HA -0.204 4.146 4.350 0.000 0.000 0.190 28 E C 2.186 178.773 176.600 -0.021 0.000 0.982 28 E CA 1.090 57.494 56.400 0.007 0.000 0.803 28 E CB -0.161 29.543 29.700 0.005 0.000 0.755 28 E HN 0.789 nan 8.360 nan 0.000 0.453 29 Q N -0.208 119.591 119.800 -0.002 0.000 2.226 29 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 29 Q C 0.986 176.765 176.000 -0.368 0.000 0.975 29 Q CA 1.110 56.831 55.803 -0.135 0.000 0.866 29 Q CB 0.118 28.800 28.738 -0.094 0.000 0.915 29 Q HN 0.212 nan 8.270 nan 0.000 0.440 30 F N -0.726 119.131 119.950 -0.156 0.000 2.695 30 F HA 0.391 4.918 4.527 0.000 0.000 0.303 30 F C 0.859 176.523 175.800 -0.227 0.000 1.091 30 F CA 0.226 58.069 58.000 -0.263 0.000 1.300 30 F CB 0.497 39.225 39.000 -0.454 0.000 1.071 30 F HN 0.040 nan 8.300 nan 0.000 0.578 31 A N 1.117 123.912 122.820 -0.042 0.000 2.596 31 A HA -0.253 4.068 4.320 0.000 0.000 0.300 31 A C 0.331 177.906 177.584 -0.015 0.000 1.495 31 A CA 0.272 52.292 52.037 -0.029 0.000 0.769 31 A CB -2.506 16.470 19.000 -0.040 0.000 1.047 31 A HN 0.371 nan 8.150 nan 0.000 0.436 32 L N -0.131 121.084 121.223 -0.013 0.000 2.461 32 L HA 0.115 4.455 4.340 0.000 0.000 0.272 32 L C 1.546 178.429 176.870 0.020 0.000 1.197 32 L CA -0.277 54.557 54.840 -0.008 0.000 0.836 32 L CB 0.226 42.274 42.059 -0.018 0.000 1.105 32 L HN 0.444 nan 8.230 nan 0.000 0.477 33 D N 1.144 121.568 120.400 0.040 0.000 2.144 33 D HA -0.121 4.520 4.640 0.000 0.000 0.199 33 D C 0.599 176.920 176.300 0.036 0.000 0.984 33 D CA 1.542 55.566 54.000 0.040 0.000 0.834 33 D CB 0.457 41.288 40.800 0.051 0.000 0.955 33 D HN 0.669 nan 8.370 nan 0.000 0.465 34 E N -0.278 119.947 120.200 0.043 0.000 2.378 34 E HA 0.262 4.612 4.350 0.000 0.000 0.283 34 E C -2.049 174.580 176.600 0.048 0.000 0.979 34 E CA -0.711 55.713 56.400 0.040 0.000 0.795 34 E CB 1.575 31.298 29.700 0.038 0.000 1.221 34 E HN -0.121 nan 8.360 nan 0.000 0.428 35 L N 3.805 125.056 121.223 0.046 0.000 2.319 35 L HA 0.515 4.856 4.340 0.000 0.000 0.281 35 L C -0.919 175.994 176.870 0.071 0.000 1.005 35 L CA -0.376 54.502 54.840 0.063 0.000 0.828 35 L CB 1.057 43.153 42.059 0.062 0.000 1.227 35 L HN 0.564 nan 8.230 nan 0.000 0.415 36 R N 4.865 125.413 120.500 0.080 0.000 2.234 36 R HA 0.428 4.768 4.340 0.000 0.000 0.324 36 R C -0.859 175.486 176.300 0.076 0.000 1.054 36 R CA -0.914 55.219 56.100 0.055 0.000 0.912 36 R CB 0.792 31.120 30.300 0.046 0.000 1.030 36 R HN 0.441 nan 8.270 nan 0.000 0.455 37 L N 3.659 124.875 121.223 -0.012 0.000 2.380 37 L HA 0.161 4.501 4.340 0.000 0.000 0.273 37 L C -0.214 176.606 176.870 -0.083 0.000 1.138 37 L CA 0.181 54.955 54.840 -0.109 0.000 0.832 37 L CB 0.785 42.568 42.059 -0.460 0.000 1.124 37 L HN 0.479 nan 8.230 nan 0.000 0.454 38 L N 6.964 128.207 121.223 0.033 0.000 2.408 38 L HA 0.534 4.874 4.340 0.000 0.000 0.257 38 L C -2.340 174.598 176.870 0.114 0.000 1.053 38 L CA -1.468 53.403 54.840 0.051 0.000 0.922 38 L CB 1.001 43.102 42.059 0.070 0.000 1.261 38 L HN 0.361 nan 8.230 nan 0.000 0.458 39 P HA 0.041 nan 4.420 nan 0.000 0.267 39 P C -0.921 176.383 177.300 0.007 0.000 1.205 39 P CA 0.277 63.455 63.100 0.130 0.000 0.765 39 P CB 0.492 32.210 31.700 0.029 0.000 0.828 40 N N 0.847 119.522 118.700 -0.042 0.000 2.530 40 N HA 0.370 5.111 4.740 0.000 0.000 0.277 40 N C 0.046 175.494 175.510 -0.104 0.000 1.168 40 N CA -0.654 52.334 53.050 -0.103 0.000 0.979 40 N CB 0.806 39.197 38.487 -0.159 0.000 1.141 40 N HN 0.437 nan 8.380 nan 0.000 0.459 41 A N 1.877 124.624 122.820 -0.123 0.000 2.327 41 A HA 0.480 4.800 4.320 0.000 0.000 0.283 41 A C 0.107 177.602 177.584 -0.148 0.000 1.127 41 A CA -0.311 51.651 52.037 -0.125 0.000 0.810 41 A CB 0.356 19.277 19.000 -0.130 0.000 1.066 41 A HN 0.907 nan 8.150 nan 0.000 0.492 42 R N 1.121 121.537 120.500 -0.139 0.000 2.752 42 R HA 0.643 4.983 4.340 0.000 0.000 0.271 42 R C -3.304 172.898 176.300 -0.164 0.000 1.026 42 R CA -1.844 54.160 56.100 -0.160 0.000 0.901 42 R CB 0.316 30.520 30.300 -0.160 0.000 1.243 42 R HN 0.347 nan 8.270 nan 0.000 0.463 43 P HA 0.091 nan 4.420 nan 0.000 0.266 43 P C -2.115 175.044 177.300 -0.235 0.000 1.195 43 P CA -1.000 61.967 63.100 -0.223 0.000 0.768 43 P CB 0.351 31.815 31.700 -0.394 0.000 0.838 44 P HA -0.194 nan 4.420 nan 0.000 0.216 44 P C 0.855 178.115 177.300 -0.067 0.000 1.150 44 P CA 1.627 64.690 63.100 -0.061 0.000 0.843 44 P CB -0.514 31.190 31.700 0.007 0.000 0.787 45 H N -3.130 115.925 119.070 -0.026 0.000 2.553 45 H HA 0.244 4.801 4.556 0.000 0.000 0.269 45 H C 1.373 176.690 175.328 -0.018 0.000 1.011 45 H CA 0.106 56.142 56.048 -0.020 0.000 1.150 45 H CB -0.323 29.429 29.762 -0.017 0.000 1.339 45 H HN -0.142 nan 8.280 nan 0.000 0.604 46 R N 0.747 120.993 120.500 -0.422 0.000 2.312 46 R HA 0.157 4.497 4.340 0.000 0.000 0.205 46 R C -0.045 176.181 176.300 -0.123 0.000 0.904 46 R CA -0.027 55.914 56.100 -0.265 0.000 1.052 46 R CB 0.159 30.271 30.300 -0.313 0.000 1.014 46 R HN 0.486 nan 8.270 nan 0.000 0.503 47 E N 0.810 120.952 120.200 -0.096 0.000 2.349 47 E HA 0.113 4.463 4.350 0.000 0.000 0.265 47 E C -0.231 176.361 176.600 -0.013 0.000 1.064 47 E CA -0.099 56.272 56.400 -0.049 0.000 0.886 47 E CB 0.773 30.443 29.700 -0.050 0.000 1.036 47 E HN -0.141 nan 8.360 nan 0.000 0.413 48 T N 4.307 118.869 114.554 0.013 0.000 2.871 48 T HA 0.098 4.448 4.350 0.000 0.000 0.296 48 T C -2.222 172.472 174.700 -0.010 0.000 0.998 48 T CA -0.772 61.351 62.100 0.038 0.000 1.162 48 T CB 0.065 69.007 68.868 0.123 0.000 0.947 48 T HN 0.135 nan 8.240 nan 0.000 0.536 49 P HA 0.120 nan 4.420 nan 0.000 0.265 49 P C 0.053 177.328 177.300 -0.042 0.000 1.193 49 P CA 0.064 63.159 63.100 -0.008 0.000 0.765 49 P CB 0.203 31.909 31.700 0.011 0.000 0.823 50 Q N -0.895 118.876 119.800 -0.049 0.000 2.461 50 Q HA -0.150 4.190 4.340 0.000 0.000 0.273 50 Q C -0.860 175.057 176.000 -0.138 0.000 1.163 50 Q CA 0.735 56.496 55.803 -0.070 0.000 0.929 50 Q CB -1.953 26.753 28.738 -0.053 0.000 1.334 50 Q HN 0.201 nan 8.270 nan 0.000 0.499 51 V N 1.003 120.823 119.914 -0.156 0.000 2.445 51 V HA 0.380 4.500 4.120 0.000 0.000 0.283 51 V C 0.322 176.353 176.094 -0.104 0.000 1.014 51 V CA -0.162 62.015 62.300 -0.204 0.000 0.852 51 V CB 1.688 33.258 31.823 -0.422 0.000 1.021 51 V HN 0.370 nan 8.190 nan 0.000 0.435 52 S N 3.819 119.474 115.700 -0.075 0.000 2.608 52 S HA 0.520 4.990 4.470 0.000 0.000 0.261 52 S C 1.511 176.080 174.600 -0.051 0.000 1.314 52 S CA 0.203 58.370 58.200 -0.054 0.000 0.992 52 S CB 1.641 64.815 63.200 -0.043 0.000 0.935 52 S HN 1.082 nan 8.310 nan 0.000 0.564 53 A N 1.288 124.078 122.820 -0.050 0.000 2.019 53 A HA 0.196 4.516 4.320 0.000 0.000 0.219 53 A C 2.339 179.888 177.584 -0.057 0.000 1.164 53 A CA 1.526 53.531 52.037 -0.052 0.000 0.644 53 A CB -1.587 17.379 19.000 -0.057 0.000 0.805 53 A HN 1.319 nan 8.150 nan 0.000 0.449 54 A N -0.734 122.054 122.820 -0.054 0.000 1.933 54 A HA -0.202 4.118 4.320 0.000 0.000 0.218 54 A C 2.093 179.632 177.584 -0.076 0.000 1.175 54 A CA 1.712 53.714 52.037 -0.059 0.000 0.628 54 A CB -0.419 18.555 19.000 -0.043 0.000 0.814 54 A HN 0.634 nan 8.150 nan 0.000 0.444 55 Q N -1.068 118.695 119.800 -0.061 0.000 2.212 55 Q HA 0.006 4.346 4.340 0.000 0.000 0.199 55 Q C 2.289 178.222 176.000 -0.113 0.000 0.950 55 Q CA 0.660 56.427 55.803 -0.061 0.000 0.863 55 Q CB -0.023 28.725 28.738 0.016 0.000 0.944 55 Q HN 0.599 nan 8.270 nan 0.000 0.465 56 R N 0.196 120.655 120.500 -0.069 0.000 2.091 56 R HA -0.168 4.172 4.340 0.000 0.000 0.238 56 R C 2.225 178.448 176.300 -0.128 0.000 1.136 56 R CA 1.110 57.177 56.100 -0.054 0.000 0.959 56 R CB -0.426 29.869 30.300 -0.007 0.000 0.856 56 R HN 0.183 nan 8.270 nan 0.000 0.437 57 L N 0.886 122.030 121.223 -0.132 0.000 1.989 57 L HA -0.148 4.193 4.340 0.000 0.000 0.211 57 L C 2.267 178.998 176.870 -0.232 0.000 1.071 57 L CA 2.196 56.939 54.840 -0.161 0.000 0.749 57 L CB -0.855 41.131 42.059 -0.120 0.000 0.890 57 L HN 0.138 nan 8.230 nan 0.000 0.431 58 A N -0.840 121.808 122.820 -0.287 0.000 1.933 58 A HA -0.234 4.086 4.320 0.000 0.000 0.218 58 A C 2.279 179.516 177.584 -0.579 0.000 1.175 58 A CA 2.138 53.924 52.037 -0.419 0.000 0.628 58 A CB -0.598 18.098 19.000 -0.507 0.000 0.814 58 A HN 0.591 nan 8.150 nan 0.000 0.444 59 M N -0.794 118.446 119.600 -0.600 0.000 2.175 59 M HA -0.114 4.366 4.480 0.000 0.000 0.264 59 M C 2.025 178.147 176.300 -0.296 0.000 1.063 59 M CA 1.223 56.246 55.300 -0.462 0.000 1.119 59 M CB -0.370 32.073 32.600 -0.261 0.000 1.377 59 M HN 0.261 nan 8.290 nan 0.000 0.415 60 V N 0.410 120.141 119.914 -0.305 0.000 2.515 60 V HA -0.220 3.900 4.120 0.000 0.000 0.250 60 V C 1.943 177.882 176.094 -0.259 0.000 1.058 60 V CA 1.703 63.799 62.300 -0.340 0.000 1.064 60 V CB -0.763 30.777 31.823 -0.472 0.000 0.675 60 V HN 0.485 nan 8.190 nan 0.000 0.461 61 E N -0.166 119.892 120.200 -0.236 0.000 2.110 61 E HA -0.188 4.163 4.350 0.000 0.000 0.193 61 E C 2.494 179.012 176.600 -0.138 0.000 0.988 61 E CA 0.841 57.138 56.400 -0.172 0.000 0.804 61 E CB -0.125 29.481 29.700 -0.156 0.000 0.745 61 E HN 0.415 nan 8.360 nan 0.000 0.458 62 R N 0.481 120.884 120.500 -0.161 0.000 2.075 62 R HA -0.027 4.313 4.340 0.000 0.000 0.232 62 R C 2.224 178.481 176.300 -0.071 0.000 1.126 62 R CA 1.161 57.202 56.100 -0.098 0.000 0.963 62 R CB -0.947 29.292 30.300 -0.102 0.000 0.858 62 R HN 0.164 nan 8.270 nan 0.000 0.435 63 A N 1.033 123.792 122.820 -0.102 0.000 1.908 63 A HA -0.133 4.187 4.320 0.000 0.000 0.218 63 A C 2.153 179.701 177.584 -0.060 0.000 1.181 63 A CA 2.073 54.064 52.037 -0.077 0.000 0.627 63 A CB -0.470 18.456 19.000 -0.123 0.000 0.818 63 A HN 0.232 nan 8.150 nan 0.000 0.445 64 V N -3.704 116.162 119.914 -0.080 0.000 3.647 64 V HA 0.606 4.726 4.120 0.000 0.000 0.279 64 V C 1.068 177.141 176.094 -0.035 0.000 1.314 64 V CA -0.043 62.224 62.300 -0.054 0.000 1.125 64 V CB -1.277 30.503 31.823 -0.073 0.000 0.907 64 V HN 0.665 nan 8.190 nan 0.000 0.434 65 A N 1.504 124.302 122.820 -0.036 0.000 2.540 65 A HA 0.419 4.739 4.320 0.000 0.000 0.264 65 A C 1.717 179.296 177.584 -0.008 0.000 1.080 65 A CA 0.881 52.905 52.037 -0.022 0.000 0.776 65 A CB -1.294 17.696 19.000 -0.017 0.000 1.011 65 A HN 2.087 nan 8.150 nan 0.000 0.514 66 G N 1.557 110.354 108.800 -0.005 0.000 2.203 66 G HA2 -0.164 3.797 3.960 0.000 0.000 0.263 66 G HA3 -0.164 3.797 3.960 0.000 0.000 0.263 66 G C 0.173 175.076 174.900 0.005 0.000 1.012 66 G CA 0.379 45.480 45.100 0.002 0.000 0.749 66 G HN 1.353 nan 8.290 nan 0.000 0.512 67 V N 1.921 121.836 119.914 0.002 0.000 2.439 67 V HA 0.415 4.535 4.120 0.000 0.000 0.282 67 V C 0.737 176.836 176.094 0.009 0.000 1.039 67 V CA -0.804 61.501 62.300 0.008 0.000 0.913 67 V CB 1.745 33.574 31.823 0.009 0.000 0.983 67 V HN 0.519 nan 8.190 nan 0.000 0.460 68 E N 6.533 126.741 120.200 0.013 0.000 2.366 68 E HA 0.101 4.451 4.350 0.000 0.000 0.266 68 E C 0.201 176.810 176.600 0.016 0.000 1.015 68 E CA -0.244 56.165 56.400 0.014 0.000 0.906 68 E CB 0.249 29.957 29.700 0.014 0.000 0.979 68 E HN 0.651 nan 8.360 nan 0.000 0.443 69 R N 0.739 121.248 120.500 0.016 0.000 3.936 69 R HA -0.164 4.176 4.340 0.000 0.000 0.366 69 R C -0.408 175.905 176.300 0.022 0.000 1.158 69 R CA 0.821 56.933 56.100 0.020 0.000 0.969 69 R CB -2.003 28.309 30.300 0.021 0.000 1.504 69 R HN 0.556 nan 8.270 nan 0.000 0.538 70 L N 0.841 122.073 121.223 0.016 0.000 2.356 70 L HA 0.564 4.904 4.340 0.000 0.000 0.277 70 L C 0.707 177.574 176.870 -0.006 0.000 0.996 70 L CA -0.626 54.222 54.840 0.013 0.000 0.822 70 L CB 2.087 44.155 42.059 0.014 0.000 1.256 70 L HN 0.134 nan 8.230 nan 0.000 0.413 71 T N -0.461 114.087 114.554 -0.010 0.000 2.831 71 T HA 0.681 5.032 4.350 0.000 0.000 0.287 71 T C -0.954 173.712 174.700 -0.057 0.000 1.070 71 T CA -0.836 61.247 62.100 -0.028 0.000 1.010 71 T CB 2.330 71.191 68.868 -0.012 0.000 1.264 71 T HN 0.224 nan 8.240 nan 0.000 0.532 72 V N 1.054 120.926 119.914 -0.070 0.000 2.531 72 V HA 0.504 4.624 4.120 0.000 0.000 0.301 72 V C -1.376 174.679 176.094 -0.065 0.000 1.034 72 V CA -0.687 61.553 62.300 -0.099 0.000 0.865 72 V CB 1.544 33.281 31.823 -0.144 0.000 0.995 72 V HN 1.053 nan 8.190 nan 0.000 0.424 73 D N 8.333 128.702 120.400 -0.051 0.000 2.396 73 D HA 0.438 5.078 4.640 0.000 0.000 0.225 73 D C -1.836 174.439 176.300 -0.042 0.000 1.121 73 D CA -1.894 52.086 54.000 -0.032 0.000 0.853 73 D CB 2.277 43.072 40.800 -0.008 0.000 1.043 73 D HN 0.377 nan 8.370 nan 0.000 0.500 74 P HA 0.029 nan 4.420 nan 0.000 0.255 74 P C 1.197 178.473 177.300 -0.041 0.000 1.248 74 P CA 0.037 63.107 63.100 -0.050 0.000 0.807 74 P CB 0.151 31.819 31.700 -0.054 0.000 1.150 75 R N 1.707 122.188 120.500 -0.032 0.000 2.154 75 R HA -0.170 4.170 4.340 0.000 0.000 0.248 75 R C 1.497 177.776 176.300 -0.035 0.000 1.155 75 R CA 1.686 57.768 56.100 -0.029 0.000 0.979 75 R CB -0.948 29.340 30.300 -0.020 0.000 0.869 75 R HN 0.156 nan 8.270 nan 0.000 0.452 76 E N 0.694 120.870 120.200 -0.041 0.000 2.208 76 E HA -0.087 4.264 4.350 0.000 0.000 0.193 76 E C 1.793 178.354 176.600 -0.064 0.000 0.988 76 E CA 1.005 57.370 56.400 -0.057 0.000 0.828 76 E CB 0.003 29.663 29.700 -0.067 0.000 0.763 76 E HN 0.455 nan 8.360 nan 0.000 0.478 77 L N 0.874 122.063 121.223 -0.057 0.000 2.554 77 L HA -0.045 4.295 4.340 0.000 0.000 0.226 77 L C 1.794 178.634 176.870 -0.050 0.000 1.137 77 L CA 0.267 55.072 54.840 -0.058 0.000 0.863 77 L CB 0.033 42.058 42.059 -0.057 0.000 0.985 77 L HN 0.056 nan 8.230 nan 0.000 0.451 78 Q N -0.415 119.359 119.800 -0.044 0.000 2.319 78 Q HA 0.150 4.490 4.340 0.000 0.000 0.209 78 Q C 0.985 176.965 176.000 -0.034 0.000 0.884 78 Q CA 0.050 55.831 55.803 -0.036 0.000 0.938 78 Q CB 0.566 29.285 28.738 -0.031 0.000 1.098 78 Q HN 0.419 nan 8.270 nan 0.000 0.517 79 R N 1.517 121.992 120.500 -0.041 0.000 3.074 79 R HA -0.027 4.313 4.340 0.000 0.000 0.193 79 R C 0.808 177.082 176.300 -0.043 0.000 0.992 79 R CA 1.277 57.352 56.100 -0.041 0.000 1.177 79 R CB 0.257 30.525 30.300 -0.053 0.000 0.860 79 R HN 0.155 nan 8.270 nan 0.000 0.490 80 D N -1.849 118.522 120.400 -0.048 0.000 2.415 80 D HA 0.104 4.744 4.640 0.000 0.000 0.269 80 D C -0.271 175.995 176.300 -0.057 0.000 1.099 80 D CA -0.033 53.941 54.000 -0.044 0.000 0.865 80 D CB 0.336 41.117 40.800 -0.031 0.000 1.359 80 D HN 0.301 nan 8.370 nan 0.000 0.506 81 K N -0.375 119.977 120.400 -0.081 0.000 2.533 81 K HA 0.485 4.806 4.320 0.000 0.000 0.284 81 K C -2.996 173.504 176.600 -0.166 0.000 1.025 81 K CA -1.847 54.375 56.287 -0.108 0.000 0.900 81 K CB 1.817 34.261 32.500 -0.094 0.000 1.519 81 K HN -0.395 nan 8.250 nan 0.000 0.432 82 P HA 0.013 nan 4.420 nan 0.000 0.248 82 P C -0.408 176.611 177.300 -0.467 0.000 1.550 82 P CA 0.293 63.223 63.100 -0.284 0.000 1.252 82 P CB 0.115 31.654 31.700 -0.269 0.000 1.869 83 S N 2.104 117.568 115.700 -0.394 0.000 2.695 83 S HA 0.100 4.570 4.470 0.000 0.000 0.250 83 S C -0.068 174.099 174.600 -0.721 0.000 1.355 83 S CA 0.049 57.961 58.200 -0.481 0.000 0.965 83 S CB 0.078 63.174 63.200 -0.172 0.000 0.987 83 S HN 0.207 nan 8.310 nan 0.000 0.576 84 Y N -0.178 120.089 120.300 -0.055 0.000 2.420 84 Y HA 0.289 4.840 4.550 0.000 0.000 0.334 84 Y C 1.779 177.691 175.900 0.020 0.000 1.094 84 Y CA -0.641 57.453 58.100 -0.010 0.000 1.126 84 Y CB 1.182 39.695 38.460 0.088 0.000 1.217 84 Y HN 0.580 nan 8.280 nan 0.000 0.462 85 T N 1.961 116.608 114.554 0.154 0.000 2.833 85 T HA -0.194 4.157 4.350 0.000 0.000 0.269 85 T C 1.852 176.668 174.700 0.193 0.000 1.054 85 T CA 1.547 63.729 62.100 0.137 0.000 1.135 85 T CB -0.180 68.789 68.868 0.168 0.000 0.869 85 T HN 0.658 nan 8.240 nan 0.000 0.466 86 I N 1.696 122.424 120.570 0.264 0.000 2.394 86 I HA -0.127 4.043 4.170 0.000 0.000 0.251 86 I C 1.634 177.811 176.117 0.100 0.000 1.136 86 I CA 1.415 62.831 61.300 0.195 0.000 1.425 86 I CB -0.290 37.829 38.000 0.199 0.000 1.079 86 I HN 0.058 nan 8.210 nan 0.000 0.425 87 D N -0.138 120.349 120.400 0.145 0.000 2.117 87 D HA -0.168 4.472 4.640 0.000 0.000 0.197 87 D C 2.124 178.438 176.300 0.024 0.000 0.987 87 D CA 1.901 55.950 54.000 0.082 0.000 0.829 87 D CB -0.489 40.385 40.800 0.123 0.000 0.961 87 D HN 0.341 nan 8.370 nan 0.000 0.460 88 T N 1.445 116.022 114.554 0.038 0.000 2.737 88 T HA -0.050 4.301 4.350 0.000 0.000 0.265 88 T C 2.234 176.932 174.700 -0.004 0.000 1.038 88 T CA 0.387 62.496 62.100 0.015 0.000 1.144 88 T CB -0.273 68.609 68.868 0.023 0.000 0.866 88 T HN 0.095 nan 8.240 nan 0.000 0.434 89 L N 0.670 121.895 121.223 0.004 0.000 2.042 89 L HA -0.169 4.171 4.340 0.000 0.000 0.210 89 L C 2.701 179.450 176.870 -0.202 0.000 1.076 89 L CA 1.655 56.464 54.840 -0.051 0.000 0.749 89 L CB -0.540 41.524 42.059 0.008 0.000 0.893 89 L HN 0.400 nan 8.230 nan 0.000 0.432 90 E N -0.898 119.139 120.200 -0.270 0.000 2.051 90 E HA -0.211 4.140 4.350 0.000 0.000 0.192 90 E C 2.338 178.851 176.600 -0.146 0.000 0.991 90 E CA 1.405 57.615 56.400 -0.316 0.000 0.799 90 E CB -0.089 29.479 29.700 -0.219 0.000 0.748 90 E HN 0.258 nan 8.360 nan 0.000 0.449 91 S N 0.117 115.768 115.700 -0.081 0.000 2.348 91 S HA -0.143 4.327 4.470 0.000 0.000 0.221 91 S C 2.142 176.722 174.600 -0.034 0.000 1.033 91 S CA 0.911 59.085 58.200 -0.043 0.000 1.010 91 S CB -0.157 63.028 63.200 -0.024 0.000 0.891 91 S HN 0.061 nan 8.310 nan 0.000 0.442 92 V N 2.595 122.491 119.914 -0.029 0.000 2.332 92 V HA -0.172 3.948 4.120 0.000 0.000 0.248 92 V C 2.784 178.869 176.094 -0.014 0.000 1.055 92 V CA 1.671 63.964 62.300 -0.012 0.000 1.038 92 V CB -0.667 31.159 31.823 0.005 0.000 0.651 92 V HN 0.343 nan 8.190 nan 0.000 0.450 93 R N 0.222 120.700 120.500 -0.035 0.000 2.094 93 R HA -0.138 4.202 4.340 0.000 0.000 0.239 93 R C 2.331 178.626 176.300 -0.009 0.000 1.137 93 R CA 1.816 57.905 56.100 -0.019 0.000 0.943 93 R CB -1.223 29.058 30.300 -0.032 0.000 0.850 93 R HN 0.538 nan 8.270 nan 0.000 0.433 94 A N 1.277 124.086 122.820 -0.019 0.000 2.178 94 A HA -0.140 4.180 4.320 0.000 0.000 0.218 94 A C 1.584 179.167 177.584 -0.002 0.000 1.157 94 A CA 1.274 53.306 52.037 -0.008 0.000 0.689 94 A CB -0.254 18.738 19.000 -0.013 0.000 0.787 94 A HN 0.456 nan 8.150 nan 0.000 0.465 95 E N -0.548 119.651 120.200 -0.001 0.000 2.447 95 E HA 0.188 4.538 4.350 0.000 0.000 0.195 95 E C 0.042 176.648 176.600 0.010 0.000 1.028 95 E CA -0.128 56.274 56.400 0.004 0.000 0.876 95 E CB 0.027 29.730 29.700 0.004 0.000 0.885 95 E HN 0.572 nan 8.360 nan 0.000 0.500 96 L N 0.562 121.793 121.223 0.012 0.000 2.365 96 L HA 0.563 4.903 4.340 0.000 0.000 0.267 96 L C 0.431 177.312 176.870 0.018 0.000 1.033 96 L CA -1.156 53.695 54.840 0.019 0.000 0.802 96 L CB 0.726 42.798 42.059 0.023 0.000 1.267 96 L HN -0.078 nan 8.230 nan 0.000 0.457 97 A N 0.289 123.122 122.820 0.022 0.000 2.346 97 A HA 0.500 4.820 4.320 0.000 0.000 0.252 97 A C 0.991 178.585 177.584 0.017 0.000 1.089 97 A CA 0.401 52.449 52.037 0.020 0.000 0.797 97 A CB 0.533 19.547 19.000 0.023 0.000 1.047 97 A HN 0.912 nan 8.150 nan 0.000 0.494 98 A N 0.076 122.905 122.820 0.014 0.000 2.066 98 A HA -0.013 4.307 4.320 0.000 0.000 0.218 98 A C 1.243 178.832 177.584 0.008 0.000 1.157 98 A CA 1.680 53.723 52.037 0.010 0.000 0.670 98 A CB -0.430 18.575 19.000 0.008 0.000 0.804 98 A HN 0.842 nan 8.150 nan 0.000 0.453 99 D N -0.479 119.931 120.400 0.017 0.000 2.349 99 D HA 0.026 4.667 4.640 0.000 0.000 0.214 99 D C -0.619 175.703 176.300 0.037 0.000 1.063 99 D CA -0.248 53.766 54.000 0.024 0.000 0.847 99 D CB -0.406 40.412 40.800 0.030 0.000 0.933 99 D HN 0.142 nan 8.370 nan 0.000 0.513 100 D N 1.369 121.790 120.400 0.035 0.000 2.414 100 D HA 0.116 4.757 4.640 0.000 0.000 0.242 100 D C 0.198 176.522 176.300 0.040 0.000 1.129 100 D CA 0.253 54.286 54.000 0.055 0.000 0.885 100 D CB 0.884 41.715 40.800 0.053 0.000 1.198 100 D HN 0.205 nan 8.370 nan 0.000 0.437 101 Q N 0.929 120.786 119.800 0.094 0.000 2.256 101 Q HA 0.531 4.871 4.340 0.000 0.000 0.257 101 Q C -0.787 175.197 176.000 -0.026 0.000 0.936 101 Q CA -0.874 54.933 55.803 0.006 0.000 0.903 101 Q CB 2.171 31.008 28.738 0.165 0.000 1.263 101 Q HN 0.213 nan 8.270 nan 0.000 0.440 102 L N 2.887 123.931 121.223 -0.298 0.000 2.341 102 L HA 0.571 4.911 4.340 0.000 0.000 0.278 102 L C -1.764 174.880 176.870 -0.377 0.000 1.005 102 L CA -0.309 54.442 54.840 -0.149 0.000 0.818 102 L CB 1.080 43.095 42.059 -0.073 0.000 1.259 102 L HN 0.471 nan 8.230 nan 0.000 0.418 103 F N 5.298 125.267 119.950 0.032 0.000 2.507 103 F HA 0.569 5.097 4.527 0.000 0.000 0.328 103 F C -0.007 175.770 175.800 -0.038 0.000 1.136 103 F CA -0.594 57.393 58.000 -0.023 0.000 0.930 103 F CB 1.746 40.646 39.000 -0.167 0.000 1.166 103 F HN 0.339 nan 8.300 nan 0.000 0.436 104 M N 5.427 125.096 119.600 0.115 0.000 2.078 104 M HA 0.497 4.977 4.480 0.000 0.000 0.320 104 M C -1.771 174.576 176.300 0.077 0.000 0.969 104 M CA -1.078 54.290 55.300 0.114 0.000 0.929 104 M CB 1.059 33.741 32.600 0.138 0.000 1.504 104 M HN 0.610 nan 8.290 nan 0.000 0.419 105 L N 6.629 127.890 121.223 0.064 0.000 2.319 105 L HA 0.491 4.832 4.340 0.000 0.000 0.280 105 L C -1.253 175.684 176.870 0.112 0.000 1.099 105 L CA 0.193 55.029 54.840 -0.006 0.000 0.828 105 L CB 0.521 42.479 42.059 -0.169 0.000 1.150 105 L HN 0.594 nan 8.230 nan 0.000 0.442 106 I N 4.421 125.044 120.570 0.088 0.000 2.545 106 I HA 0.495 4.665 4.170 0.000 0.000 0.292 106 I C 0.593 176.801 176.117 0.152 0.000 1.040 106 I CA -0.682 60.718 61.300 0.166 0.000 1.068 106 I CB 1.352 39.451 38.000 0.164 0.000 1.251 106 I HN 0.649 nan 8.210 nan 0.000 0.424 107 G N 3.593 112.514 108.800 0.202 0.000 2.448 107 G HA2 0.165 4.125 3.960 0.000 0.000 0.285 107 G HA3 0.165 4.125 3.960 0.000 0.000 0.285 107 G C 0.669 175.735 174.900 0.277 0.000 1.176 107 G CA -0.441 44.787 45.100 0.213 0.000 0.852 107 G HN 0.843 nan 8.290 nan 0.000 0.530 108 W N 1.287 122.674 121.300 0.146 0.000 2.335 108 W HA -0.138 4.522 4.660 0.000 0.000 0.311 108 W C 1.285 177.937 176.519 0.220 0.000 1.213 108 W CA 1.760 59.228 57.345 0.204 0.000 1.274 108 W CB 0.082 29.652 29.460 0.184 0.000 1.148 108 W HN 0.531 nan 8.180 nan 0.000 0.498 109 D N 0.330 120.838 120.400 0.181 0.000 2.144 109 D HA -0.133 4.507 4.640 0.000 0.000 0.199 109 D C 2.306 178.603 176.300 -0.005 0.000 0.984 109 D CA 1.777 55.801 54.000 0.040 0.000 0.834 109 D CB -0.392 40.487 40.800 0.133 0.000 0.955 109 D HN 0.200 nan 8.370 nan 0.000 0.465 110 A N 0.249 123.125 122.820 0.093 0.000 1.898 110 A HA -0.146 4.174 4.320 0.000 0.000 0.216 110 A C 2.071 179.687 177.584 0.054 0.000 1.181 110 A CA 0.755 52.884 52.037 0.154 0.000 0.620 110 A CB -0.962 18.206 19.000 0.280 0.000 0.819 110 A HN 0.289 nan 8.150 nan 0.000 0.442 111 F N 0.510 120.350 119.950 -0.183 0.000 2.216 111 F HA -0.199 4.328 4.527 0.000 0.000 0.300 111 F C 1.984 177.487 175.800 -0.495 0.000 1.085 111 F CA 1.415 59.200 58.000 -0.357 0.000 1.326 111 F CB -0.421 38.401 39.000 -0.296 0.000 1.027 111 F HN 0.253 nan 8.300 nan 0.000 0.497 112 C N 0.814 119.783 119.300 -0.552 0.000 2.485 112 C HA 0.121 4.582 4.460 0.000 0.000 0.283 112 C C 2.361 177.073 174.990 -0.463 0.000 1.478 112 C CA 1.044 59.699 59.018 -0.605 0.000 1.741 112 C CB -1.971 25.455 27.740 -0.522 0.000 1.675 112 C HN 0.704 nan 8.230 nan 0.000 0.573 113 G N -0.940 107.625 108.800 -0.393 0.000 3.735 113 G HA2 0.222 4.182 3.960 0.000 0.000 0.283 113 G HA3 0.222 4.182 3.960 0.000 0.000 0.283 113 G C 0.996 175.630 174.900 -0.443 0.000 1.007 113 G CA -0.065 44.865 45.100 -0.283 0.000 0.821 113 G HN 0.351 nan 8.290 nan 0.000 0.505 114 L N 1.559 122.257 121.223 -0.874 0.000 2.081 114 L HA 0.050 4.390 4.340 0.000 0.000 0.212 114 L C -0.475 175.649 176.870 -1.243 0.000 1.080 114 L CA 1.971 56.003 54.840 -1.348 0.000 0.754 114 L CB -0.330 40.938 42.059 -1.318 0.000 0.893 114 L HN 0.056 nan 8.230 nan 0.000 0.433 115 P HA -0.025 nan 4.420 nan 0.000 0.242 115 P C 1.009 177.831 177.300 -0.797 0.000 1.197 115 P CA 1.051 62.892 63.100 -2.099 0.000 0.765 115 P CB -0.371 30.363 31.700 -1.609 0.000 0.936 116 T N -4.880 109.463 114.554 -0.351 0.000 3.144 116 T HA 0.069 4.420 4.350 0.000 0.000 0.249 116 T C 0.058 174.934 174.700 0.292 0.000 1.089 116 T CA -0.441 61.668 62.100 0.014 0.000 0.989 116 T CB -0.500 68.393 68.868 0.042 0.000 0.992 116 T HN -0.173 nan 8.240 nan 0.000 0.540 117 W N 1.815 123.087 121.300 -0.046 0.000 2.332 117 W HA 0.517 5.177 4.660 0.000 0.000 0.351 117 W C 0.444 177.124 176.519 0.268 0.000 1.195 117 W CA -2.074 55.350 57.345 0.133 0.000 1.334 117 W CB -0.131 29.410 29.460 0.136 0.000 1.206 117 W HN 0.187 nan 8.180 nan 0.000 0.637 118 H N 1.167 120.473 119.070 0.392 0.000 2.767 118 H HA 0.196 4.752 4.556 0.000 0.000 0.316 118 H C 0.737 176.176 175.328 0.185 0.000 1.059 118 H CA 0.163 56.302 56.048 0.152 0.000 1.461 118 H CB 0.385 30.015 29.762 -0.220 0.000 1.475 118 H HN 0.485 nan 8.280 nan 0.000 0.531 119 R N 3.447 123.733 120.500 -0.357 0.000 3.387 119 R HA -0.214 4.126 4.340 0.000 0.000 0.254 119 R C 1.018 177.268 176.300 -0.083 0.000 1.006 119 R CA 0.837 56.755 56.100 -0.304 0.000 0.677 119 R CB -1.336 28.716 30.300 -0.413 0.000 1.063 119 R HN 0.843 nan 8.270 nan 0.000 0.453 120 W N -0.148 121.139 121.300 -0.022 0.000 2.480 120 W HA -0.169 4.491 4.660 0.000 0.000 0.257 120 W C 0.387 176.874 176.519 -0.053 0.000 1.235 120 W CA 1.194 58.536 57.345 -0.004 0.000 1.218 120 W CB -0.289 29.137 29.460 -0.057 0.000 1.131 120 W HN 0.332 nan 8.180 nan 0.000 0.606 121 E N 0.622 120.491 120.200 -0.550 0.000 2.447 121 E HA 0.100 4.451 4.350 0.000 0.000 0.195 121 E C 2.120 178.569 176.600 -0.253 0.000 1.028 121 E CA 0.634 56.712 56.400 -0.536 0.000 0.876 121 E CB 0.080 29.311 29.700 -0.782 0.000 0.885 121 E HN 0.284 nan 8.360 nan 0.000 0.500 122 A N 0.923 123.647 122.820 -0.160 0.000 2.275 122 A HA 0.148 4.468 4.320 0.000 0.000 0.212 122 A C 1.972 179.554 177.584 -0.004 0.000 1.201 122 A CA -0.107 51.871 52.037 -0.098 0.000 0.843 122 A CB -0.273 18.709 19.000 -0.030 0.000 0.873 122 A HN 0.080 nan 8.150 nan 0.000 0.492 123 L N -0.706 120.551 121.223 0.057 0.000 1.994 123 L HA -0.181 4.159 4.340 0.000 0.000 0.208 123 L C 2.245 179.150 176.870 0.058 0.000 1.071 123 L CA 1.347 56.275 54.840 0.146 0.000 0.745 123 L CB -0.577 41.580 42.059 0.163 0.000 0.892 123 L HN 0.379 nan 8.230 nan 0.000 0.431 124 L N -0.279 120.936 121.223 -0.014 0.000 2.450 124 L HA -0.202 4.138 4.340 0.000 0.000 0.224 124 L C 1.847 178.613 176.870 -0.175 0.000 1.149 124 L CA 0.462 55.263 54.840 -0.065 0.000 0.816 124 L CB -0.654 41.387 42.059 -0.029 0.000 0.932 124 L HN 0.301 nan 8.230 nan 0.000 0.449 125 D N -0.778 119.444 120.400 -0.296 0.000 2.221 125 D HA -0.169 4.471 4.640 0.000 0.000 0.204 125 D C 1.777 177.730 176.300 -0.577 0.000 0.982 125 D CA 1.268 54.959 54.000 -0.515 0.000 0.857 125 D CB 0.019 40.320 40.800 -0.833 0.000 0.934 125 D HN 0.452 nan 8.370 nan 0.000 0.475 126 H N -2.062 116.954 119.070 -0.089 0.000 3.241 126 H HA 0.300 4.856 4.556 0.000 0.000 0.260 126 H C 0.827 176.063 175.328 -0.152 0.000 1.084 126 H CA 0.183 56.174 56.048 -0.095 0.000 1.203 126 H CB 0.466 30.202 29.762 -0.044 0.000 1.524 126 H HN 0.230 nan 8.280 nan 0.000 0.521 127 C N -0.311 118.923 119.300 -0.110 0.000 3.336 127 C HA 0.532 4.993 4.460 0.000 0.000 0.339 127 C C -0.488 174.308 174.990 -0.323 0.000 1.468 127 C CA -0.992 57.887 59.018 -0.233 0.000 1.287 127 C CB 2.289 29.987 27.740 -0.071 0.000 1.682 127 C HN 0.254 nan 8.230 nan 0.000 0.451 128 H N 0.217 119.147 119.070 -0.233 0.000 2.472 128 H HA 0.676 5.232 4.556 0.000 0.000 0.335 128 H C -0.830 174.442 175.328 -0.094 0.000 1.136 128 H CA -0.258 55.682 56.048 -0.180 0.000 1.264 128 H CB 1.484 31.081 29.762 -0.274 0.000 1.486 128 H HN 0.507 nan 8.280 nan 0.000 0.517 129 I N 2.356 122.969 120.570 0.071 0.000 2.336 129 I HA 0.074 4.244 4.170 0.000 0.000 0.292 129 I C -0.064 176.012 176.117 -0.069 0.000 0.991 129 I CA -0.469 60.839 61.300 0.013 0.000 1.227 129 I CB 1.444 39.451 38.000 0.012 0.000 1.366 129 I HN 0.215 nan 8.210 nan 0.000 0.466 130 V N 7.378 127.241 119.914 -0.086 0.000 2.334 130 V HA 0.369 4.490 4.120 0.000 0.000 0.281 130 V C -0.172 175.820 176.094 -0.170 0.000 1.016 130 V CA -0.788 61.420 62.300 -0.152 0.000 0.832 130 V CB 1.480 33.165 31.823 -0.229 0.000 0.999 130 V HN 0.375 nan 8.190 nan 0.000 0.439 131 V N 6.158 125.889 119.914 -0.306 0.000 2.406 131 V HA 0.286 4.406 4.120 0.000 0.000 0.272 131 V C 0.103 176.217 176.094 0.033 0.000 1.043 131 V CA -0.604 61.557 62.300 -0.231 0.000 0.915 131 V CB 1.491 32.931 31.823 -0.637 0.000 0.988 131 V HN 0.572 nan 8.190 nan 0.000 0.466 132 L N 6.640 127.930 121.223 0.111 0.000 2.407 132 L HA 0.299 4.640 4.340 0.000 0.000 0.282 132 L C 0.299 177.291 176.870 0.204 0.000 1.110 132 L CA 0.414 55.326 54.840 0.121 0.000 0.863 132 L CB 0.341 42.442 42.059 0.071 0.000 1.207 132 L HN 0.661 nan 8.230 nan 0.000 0.454 133 Q N 6.147 126.055 119.800 0.179 0.000 2.235 133 Q HA 0.559 4.899 4.340 0.000 0.000 0.250 133 Q C -0.334 175.643 176.000 -0.038 0.000 0.909 133 Q CA -0.342 55.551 55.803 0.150 0.000 0.910 133 Q CB 2.220 31.099 28.738 0.236 0.000 1.223 133 Q HN 0.675 nan 8.270 nan 0.000 0.432 134 R N 0.194 120.658 120.500 -0.060 0.000 2.752 134 R HA 0.589 4.930 4.340 0.000 0.000 0.271 134 R C -2.867 173.390 176.300 -0.071 0.000 1.026 134 R CA -1.938 53.969 56.100 -0.321 0.000 0.901 134 R CB 0.693 30.875 30.300 -0.197 0.000 1.243 134 R HN 0.247 nan 8.270 nan 0.000 0.463 135 P HA 0.145 nan 4.420 nan 0.000 0.274 135 P C -0.748 176.582 177.300 0.051 0.000 1.291 135 P CA 0.574 63.745 63.100 0.119 0.000 0.815 135 P CB 0.789 32.568 31.700 0.131 0.000 0.897 136 D N 1.392 121.832 120.400 0.067 0.000 2.546 136 D HA -0.108 4.532 4.640 0.000 0.000 0.256 136 D C -0.058 176.290 176.300 0.080 0.000 0.473 136 D CA 0.039 54.077 54.000 0.063 0.000 1.516 136 D CB -0.961 39.873 40.800 0.057 0.000 1.393 136 D HN 0.392 nan 8.370 nan 0.000 0.738 137 A N 3.394 126.281 122.820 0.110 0.000 2.550 137 A HA 0.162 4.482 4.320 0.000 0.000 0.263 137 A C 0.721 178.333 177.584 0.046 0.000 1.065 137 A CA 1.133 53.292 52.037 0.203 0.000 0.786 137 A CB -0.422 18.772 19.000 0.323 0.000 0.985 137 A HN 0.288 nan 8.150 nan 0.000 0.518 138 D N 1.842 122.305 120.400 0.105 0.000 2.208 138 D HA -0.037 4.603 4.640 0.000 0.000 0.234 138 D C 0.415 176.398 176.300 -0.529 0.000 1.377 138 D CA 0.670 54.655 54.000 -0.024 0.000 0.913 138 D CB 0.440 41.352 40.800 0.187 0.000 1.260 138 D HN 0.396 nan 8.370 nan 0.000 0.517 139 S N -1.127 114.302 115.700 -0.451 0.000 2.825 139 S HA 0.119 4.589 4.470 0.000 0.000 0.242 139 S C -0.896 173.546 174.600 -0.263 0.000 0.980 139 S CA -0.554 57.062 58.200 -0.974 0.000 1.107 139 S CB -0.355 62.295 63.200 -0.916 0.000 1.172 139 S HN 0.424 nan 8.310 nan 0.000 0.483 140 E N 3.154 123.495 120.200 0.235 0.000 2.325 140 E HA 0.379 4.729 4.350 0.000 0.000 0.248 140 E C -2.463 174.388 176.600 0.419 0.000 0.912 140 E CA -1.997 54.571 56.400 0.280 0.000 0.782 140 E CB 1.465 31.241 29.700 0.126 0.000 1.264 140 E HN 0.385 nan 8.360 nan 0.000 0.417 141 P HA 0.178 nan 4.420 nan 0.000 0.272 141 P C -2.496 174.868 177.300 0.107 0.000 1.240 141 P CA -1.173 62.075 63.100 0.247 0.000 0.791 141 P CB -0.041 31.816 31.700 0.262 0.000 0.978 142 P HA 0.050 nan 4.420 nan 0.000 0.269 142 P C 0.986 178.281 177.300 -0.009 0.000 1.215 142 P CA -0.029 63.057 63.100 -0.023 0.000 0.780 142 P CB 0.796 32.438 31.700 -0.097 0.000 0.898 143 E N 1.266 121.467 120.200 0.003 0.000 2.171 143 E HA -0.175 4.176 4.350 0.000 0.000 0.197 143 E C 1.760 178.359 176.600 -0.001 0.000 0.997 143 E CA 1.887 58.296 56.400 0.014 0.000 0.810 143 E CB -0.292 29.418 29.700 0.017 0.000 0.738 143 E HN 0.551 nan 8.360 nan 0.000 0.467 144 S N 0.154 115.831 115.700 -0.039 0.000 2.423 144 S HA -0.167 4.303 4.470 0.000 0.000 0.238 144 S C 1.934 176.482 174.600 -0.086 0.000 1.028 144 S CA 1.021 59.180 58.200 -0.069 0.000 1.000 144 S CB -0.339 62.769 63.200 -0.154 0.000 0.797 144 S HN 0.280 nan 8.310 nan 0.000 0.487 145 L N -0.581 120.584 121.223 -0.096 0.000 2.640 145 L HA 0.331 4.671 4.340 0.000 0.000 0.230 145 L C 2.382 179.293 176.870 0.068 0.000 1.123 145 L CA -0.251 54.547 54.840 -0.071 0.000 0.900 145 L CB -0.007 41.955 42.059 -0.161 0.000 1.146 145 L HN 0.099 nan 8.230 nan 0.000 0.484 146 R N 0.630 121.172 120.500 0.070 0.000 2.081 146 R HA -0.178 4.162 4.340 0.000 0.000 0.235 146 R C 1.714 178.077 176.300 0.105 0.000 1.131 146 R CA 1.531 57.688 56.100 0.095 0.000 0.960 146 R CB -0.565 29.778 30.300 0.071 0.000 0.856 146 R HN 0.227 nan 8.270 nan 0.000 0.436 147 D N -0.634 119.824 120.400 0.096 0.000 2.249 147 D HA -0.050 4.591 4.640 0.000 0.000 0.205 147 D C 1.702 178.067 176.300 0.109 0.000 0.962 147 D CA 0.206 54.261 54.000 0.091 0.000 0.860 147 D CB 0.085 40.929 40.800 0.074 0.000 0.955 147 D HN 0.032 nan 8.370 nan 0.000 0.505 148 L N 0.209 121.518 121.223 0.143 0.000 1.994 148 L HA -0.055 4.285 4.340 0.000 0.000 0.208 148 L C 2.166 179.143 176.870 0.179 0.000 1.071 148 L CA 1.478 56.419 54.840 0.169 0.000 0.745 148 L CB -0.519 41.678 42.059 0.231 0.000 0.892 148 L HN 0.109 nan 8.230 nan 0.000 0.431 149 L N -0.831 120.523 121.223 0.217 0.000 2.079 149 L HA -0.239 4.101 4.340 0.000 0.000 0.210 149 L C 2.643 179.617 176.870 0.173 0.000 1.081 149 L CA 1.233 56.222 54.840 0.248 0.000 0.752 149 L CB -0.882 41.364 42.059 0.311 0.000 0.896 149 L HN 0.406 nan 8.230 nan 0.000 0.433 150 A N -0.138 122.762 122.820 0.135 0.000 1.877 150 A HA -0.160 4.160 4.320 0.000 0.000 0.216 150 A C 2.437 180.072 177.584 0.084 0.000 1.186 150 A CA 1.843 53.939 52.037 0.098 0.000 0.620 150 A CB -0.645 18.402 19.000 0.078 0.000 0.822 150 A HN 0.412 nan 8.150 nan 0.000 0.443 151 A N -2.081 120.788 122.820 0.081 0.000 2.072 151 A HA 0.101 4.421 4.320 0.000 0.000 0.216 151 A C 2.041 179.665 177.584 0.066 0.000 1.156 151 A CA 1.045 53.118 52.037 0.061 0.000 0.701 151 A CB -0.041 18.986 19.000 0.045 0.000 0.816 151 A HN 0.303 nan 8.150 nan 0.000 0.458 152 R N -0.373 120.181 120.500 0.090 0.000 2.453 152 R HA 0.136 4.476 4.340 0.000 0.000 0.233 152 R C 0.690 177.049 176.300 0.099 0.000 0.895 152 R CA 0.682 56.835 56.100 0.089 0.000 1.028 152 R CB -0.624 29.734 30.300 0.096 0.000 1.255 152 R HN 0.510 nan 8.270 nan 0.000 0.571 153 S N 1.075 116.850 115.700 0.125 0.000 2.565 153 S HA 0.434 4.904 4.470 0.000 0.000 0.274 153 S C 0.445 175.113 174.600 0.113 0.000 1.309 153 S CA -0.559 57.723 58.200 0.136 0.000 1.043 153 S CB 1.536 64.876 63.200 0.234 0.000 0.939 153 S HN 0.045 nan 8.310 nan 0.000 0.504 154 V N 0.388 120.362 119.914 0.101 0.000 2.680 154 V HA 0.886 5.006 4.120 0.000 0.000 0.309 154 V C 0.652 176.812 176.094 0.109 0.000 1.052 154 V CA -0.320 62.030 62.300 0.084 0.000 0.908 154 V CB 1.000 32.854 31.823 0.052 0.000 1.001 154 V HN 1.138 nan 8.190 nan 0.000 0.431 155 A N 2.721 125.596 122.820 0.092 0.000 2.021 155 A HA 0.163 4.483 4.320 0.000 0.000 0.216 155 A C 1.021 178.653 177.584 0.080 0.000 1.163 155 A CA 1.044 53.142 52.037 0.103 0.000 0.676 155 A CB -0.382 18.656 19.000 0.063 0.000 0.818 155 A HN 0.989 nan 8.150 nan 0.000 0.453 156 D N 0.095 120.525 120.400 0.049 0.000 2.339 156 D HA 0.232 4.872 4.640 0.000 0.000 0.241 156 D C -1.549 174.764 176.300 0.021 0.000 1.183 156 D CA -2.321 51.692 54.000 0.023 0.000 0.859 156 D CB 1.259 42.061 40.800 0.003 0.000 1.067 156 D HN 0.067 nan 8.370 nan 0.000 0.484 157 P HA -0.156 nan 4.420 nan 0.000 0.222 157 P C 0.750 177.996 177.300 -0.090 0.000 1.147 157 P CA 0.807 63.910 63.100 0.005 0.000 0.790 157 P CB 0.451 32.099 31.700 -0.088 0.000 0.780 158 Q N -0.384 119.347 119.800 -0.113 0.000 2.435 158 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 158 Q C 2.103 178.086 176.000 -0.028 0.000 0.956 158 Q CA 0.914 56.658 55.803 -0.098 0.000 0.917 158 Q CB -1.025 27.657 28.738 -0.094 0.000 0.997 158 Q HN 0.271 nan 8.270 nan 0.000 0.497 159 A N 0.270 123.085 122.820 -0.010 0.000 2.119 159 A HA 0.059 4.379 4.320 0.000 0.000 0.216 159 A C 0.995 178.578 177.584 -0.002 0.000 1.152 159 A CA -0.051 51.988 52.037 0.003 0.000 0.708 159 A CB -0.245 18.762 19.000 0.012 0.000 0.805 159 A HN 0.282 nan 8.150 nan 0.000 0.460 160 L N 0.771 121.983 121.223 -0.018 0.000 2.559 160 L HA 0.071 4.411 4.340 0.000 0.000 0.274 160 L C 0.454 177.280 176.870 -0.073 0.000 1.205 160 L CA 0.458 55.213 54.840 -0.142 0.000 0.907 160 L CB 0.274 42.213 42.059 -0.200 0.000 1.153 160 L HN 0.282 nan 8.230 nan 0.000 0.490 161 K N 2.401 122.788 120.400 -0.022 0.000 2.375 161 K HA 0.669 4.989 4.320 0.000 0.000 0.249 161 K C -0.113 176.609 176.600 0.202 0.000 0.942 161 K CA 0.114 56.457 56.287 0.094 0.000 0.806 161 K CB 2.014 34.555 32.500 0.069 0.000 1.227 161 K HN 0.712 nan 8.250 nan 0.000 0.430 162 G N 3.155 112.055 108.800 0.167 0.000 2.796 162 G HA2 -0.168 3.793 3.960 0.000 0.000 0.571 162 G HA3 -0.168 3.793 3.960 0.000 0.000 0.571 162 G C -2.293 172.670 174.900 0.105 0.000 1.370 162 G CA -0.610 44.561 45.100 0.118 0.000 0.856 162 G HN 0.476 nan 8.290 nan 0.000 0.538 163 P HA 0.275 nan 4.420 nan 0.000 0.223 163 P C 1.099 178.112 177.300 -0.478 0.000 1.151 163 P CA 2.185 65.194 63.100 -0.152 0.000 0.787 163 P CB 0.123 31.763 31.700 -0.099 0.000 0.788 164 G N -3.806 104.543 108.800 -0.751 0.000 2.322 164 G HA2 0.433 4.394 3.960 0.000 0.000 0.295 164 G HA3 0.433 4.394 3.960 0.000 0.000 0.295 164 G C -0.071 174.473 174.900 -0.593 0.000 1.369 164 G CA 0.079 44.471 45.100 -1.180 0.000 0.821 164 G HN 0.133 nan 8.290 nan 0.000 0.536 165 G N -1.503 107.121 108.800 -0.294 0.000 2.336 165 G HA2 -0.045 3.915 3.960 0.000 0.000 0.194 165 G HA3 -0.045 3.915 3.960 0.000 0.000 0.194 165 G C 0.201 175.158 174.900 0.095 0.000 0.999 165 G CA 0.794 45.865 45.100 -0.048 0.000 0.669 165 G HN 0.854 nan 8.290 nan 0.000 0.482 166 Q N -0.475 119.501 119.800 0.293 0.000 2.418 166 Q HA 0.831 5.171 4.340 0.000 0.000 0.276 166 Q C -0.553 175.520 176.000 0.122 0.000 1.081 166 Q CA -0.825 55.084 55.803 0.178 0.000 0.864 166 Q CB 2.294 31.107 28.738 0.124 0.000 1.384 166 Q HN 0.332 nan 8.270 nan 0.000 0.467 167 I N 0.268 120.866 120.570 0.048 0.000 2.436 167 I HA 0.466 4.637 4.170 0.000 0.000 0.289 167 I C -0.412 175.640 176.117 -0.109 0.000 1.010 167 I CA -0.428 60.834 61.300 -0.062 0.000 1.098 167 I CB 2.188 40.132 38.000 -0.094 0.000 1.266 167 I HN 0.477 nan 8.210 nan 0.000 0.434 168 T N 4.900 119.348 114.554 -0.177 0.000 2.888 168 T HA 0.700 5.050 4.350 0.000 0.000 0.288 168 T C -1.264 173.229 174.700 -0.345 0.000 1.063 168 T CA -0.375 61.668 62.100 -0.095 0.000 1.010 168 T CB 1.030 69.955 68.868 0.093 0.000 1.214 168 T HN 0.210 nan 8.240 nan 0.000 0.533 169 F N 1.274 121.258 119.950 0.057 0.000 2.508 169 F HA 0.681 5.208 4.527 0.000 0.000 0.325 169 F C 0.180 176.047 175.800 0.111 0.000 1.090 169 F CA -0.622 57.412 58.000 0.057 0.000 0.945 169 F CB 2.109 41.126 39.000 0.028 0.000 1.156 169 F HN 0.432 nan 8.300 nan 0.000 0.463 170 V N -0.495 119.587 119.914 0.280 0.000 3.040 170 V HA 0.553 4.673 4.120 0.000 0.000 0.312 170 V C -1.596 174.665 176.094 0.277 0.000 1.115 170 V CA -0.986 61.470 62.300 0.259 0.000 0.998 170 V CB 2.428 34.401 31.823 0.250 0.000 1.042 170 V HN 0.924 nan 8.190 nan 0.000 0.433 171 W N 2.782 124.120 121.300 0.063 0.000 2.429 171 W HA 0.691 5.352 4.660 0.000 0.000 0.314 171 W C -1.248 175.290 176.519 0.030 0.000 1.062 171 W CA -0.350 57.015 57.345 0.034 0.000 1.211 171 W CB 1.904 31.368 29.460 0.006 0.000 1.305 171 W HN 0.834 nan 8.180 nan 0.000 0.476 172 Q N 2.143 121.501 119.800 -0.737 0.000 2.423 172 Q HA 0.289 4.629 4.340 0.000 0.000 0.278 172 Q C -0.534 174.891 176.000 -0.959 0.000 1.097 172 Q CA -0.601 54.817 55.803 -0.642 0.000 0.809 172 Q CB 2.811 31.372 28.738 -0.294 0.000 1.391 172 Q HN 0.343 nan 8.270 nan 0.000 0.428 173 T N -0.072 114.168 114.554 -0.522 0.000 3.145 173 T HA 0.432 4.782 4.350 0.000 0.000 0.362 173 T C -2.447 172.141 174.700 -0.187 0.000 1.340 173 T CA -1.629 60.270 62.100 -0.336 0.000 1.069 173 T CB -0.149 68.666 68.868 -0.088 0.000 1.129 173 T HN 0.212 nan 8.240 nan 0.000 0.585 174 P HA 0.361 nan 4.420 nan 0.000 0.275 174 P C 0.070 177.331 177.300 -0.065 0.000 1.227 174 P CA -0.851 62.193 63.100 -0.093 0.000 0.781 174 P CB 0.574 32.232 31.700 -0.070 0.000 0.906 175 L N 0.872 122.070 121.223 -0.042 0.000 2.506 175 L HA 0.206 4.546 4.340 0.000 0.000 0.281 175 L C 0.949 177.779 176.870 -0.067 0.000 1.228 175 L CA -0.267 54.547 54.840 -0.043 0.000 0.850 175 L CB -0.336 41.705 42.059 -0.030 0.000 1.110 175 L HN 0.374 nan 8.230 nan 0.000 0.496 176 A N 3.862 126.643 122.820 -0.065 0.000 2.807 176 A HA 0.570 4.890 4.320 0.000 0.000 0.307 176 A C -0.362 177.149 177.584 -0.121 0.000 1.532 176 A CA -0.308 51.682 52.037 -0.078 0.000 1.215 176 A CB -0.317 18.653 19.000 -0.049 0.000 1.127 176 A HN 0.409 nan 8.150 nan 0.000 0.543 177 V N 2.229 122.018 119.914 -0.209 0.000 2.638 177 V HA 0.696 4.816 4.120 0.000 0.000 0.306 177 V C 0.039 175.804 176.094 -0.548 0.000 1.052 177 V CA -0.182 61.891 62.300 -0.378 0.000 0.885 177 V CB 2.006 33.528 31.823 -0.501 0.000 0.999 177 V HN 0.944 nan 8.190 nan 0.000 0.424 178 S N 3.344 118.811 115.700 -0.388 0.000 2.548 178 S HA 0.773 5.243 4.470 0.000 0.000 0.286 178 S C 0.819 175.392 174.600 -0.046 0.000 1.098 178 S CA 0.102 58.195 58.200 -0.179 0.000 0.930 178 S CB 2.214 65.382 63.200 -0.055 0.000 1.070 178 S HN 1.164 nan 8.310 nan 0.000 0.480 179 A N 2.518 125.449 122.820 0.185 0.000 1.902 179 A HA 0.046 4.366 4.320 0.000 0.000 0.217 179 A C 2.056 179.653 177.584 0.021 0.000 1.181 179 A CA 2.286 54.423 52.037 0.168 0.000 0.623 179 A CB -1.775 17.330 19.000 0.174 0.000 0.818 179 A HN 0.917 nan 8.150 nan 0.000 0.443 180 T N -0.219 114.349 114.554 0.023 0.000 2.746 180 T HA -0.208 4.142 4.350 0.000 0.000 0.267 180 T C 2.091 176.778 174.700 -0.020 0.000 1.039 180 T CA 1.618 63.719 62.100 0.001 0.000 1.142 180 T CB -0.270 68.606 68.868 0.012 0.000 0.866 180 T HN 0.704 nan 8.240 nan 0.000 0.444 181 Q N 0.255 120.037 119.800 -0.030 0.000 2.079 181 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 181 Q C 2.144 178.112 176.000 -0.053 0.000 0.974 181 Q CA 1.217 56.996 55.803 -0.040 0.000 0.840 181 Q CB -0.150 28.556 28.738 -0.053 0.000 0.898 181 Q HN 0.345 nan 8.270 nan 0.000 0.430 182 I N 1.246 121.772 120.570 -0.073 0.000 2.315 182 I HA -0.211 3.960 4.170 0.000 0.000 0.248 182 I C 2.453 178.488 176.117 -0.137 0.000 1.117 182 I CA 1.275 62.518 61.300 -0.095 0.000 1.404 182 I CB -1.066 36.876 38.000 -0.097 0.000 1.071 182 I HN 0.256 nan 8.210 nan 0.000 0.419 183 R N 0.510 120.907 120.500 -0.170 0.000 2.091 183 R HA -0.140 4.201 4.340 0.000 0.000 0.238 183 R C 2.318 178.599 176.300 -0.033 0.000 1.136 183 R CA 1.588 57.592 56.100 -0.161 0.000 0.959 183 R CB -0.421 29.826 30.300 -0.089 0.000 0.856 183 R HN 0.358 nan 8.270 nan 0.000 0.437 184 A N 1.213 124.021 122.820 -0.020 0.000 1.902 184 A HA -0.137 4.183 4.320 0.000 0.000 0.217 184 A C 2.187 179.775 177.584 0.006 0.000 1.181 184 A CA 1.167 53.206 52.037 0.004 0.000 0.623 184 A CB -0.522 18.478 19.000 0.001 0.000 0.818 184 A HN 0.178 nan 8.150 nan 0.000 0.443 185 L N -0.753 120.466 121.223 -0.007 0.000 2.046 185 L HA -0.183 4.157 4.340 0.000 0.000 0.208 185 L C 2.602 179.481 176.870 0.016 0.000 1.077 185 L CA 1.096 55.936 54.840 0.001 0.000 0.747 185 L CB -0.507 41.546 42.059 -0.010 0.000 0.896 185 L HN 0.378 nan 8.230 nan 0.000 0.432 186 L N -0.601 120.631 121.223 0.016 0.000 2.046 186 L HA -0.141 4.199 4.340 0.000 0.000 0.208 186 L C 2.674 179.590 176.870 0.077 0.000 1.077 186 L CA 1.382 56.255 54.840 0.056 0.000 0.747 186 L CB -1.142 40.964 42.059 0.079 0.000 0.896 186 L HN 0.337 nan 8.230 nan 0.000 0.432 187 G N -0.389 108.457 108.800 0.075 0.000 2.475 187 G HA2 -0.262 3.699 3.960 0.000 0.000 0.220 187 G HA3 -0.262 3.699 3.960 0.000 0.000 0.220 187 G C 1.400 176.331 174.900 0.051 0.000 1.125 187 G CA 0.769 45.913 45.100 0.072 0.000 0.755 187 G HN 0.486 nan 8.290 nan 0.000 0.565 188 A N -0.192 122.652 122.820 0.040 0.000 2.337 188 A HA 0.504 4.825 4.320 0.000 0.000 0.227 188 A C 1.868 179.471 177.584 0.032 0.000 1.259 188 A CA 1.058 53.114 52.037 0.031 0.000 0.870 188 A CB -0.579 18.436 19.000 0.023 0.000 0.927 188 A HN 1.569 nan 8.150 nan 0.000 0.497 189 G N -0.145 108.679 108.800 0.041 0.000 2.198 189 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 189 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 189 G C 0.248 175.168 174.900 0.032 0.000 1.025 189 G CA 0.590 45.715 45.100 0.042 0.000 0.769 189 G HN 0.691 nan 8.290 nan 0.000 0.507 190 R N -0.299 120.218 120.500 0.028 0.000 2.643 190 R HA 0.629 4.969 4.340 0.000 0.000 0.272 190 R C 0.453 176.762 176.300 0.016 0.000 0.995 190 R CA -0.151 55.962 56.100 0.021 0.000 1.032 190 R CB 1.165 31.475 30.300 0.017 0.000 1.126 190 R HN 0.189 nan 8.270 nan 0.000 0.505 191 S N 0.616 116.323 115.700 0.011 0.000 2.481 191 S HA 0.095 4.565 4.470 0.000 0.000 0.276 191 S C 0.757 175.354 174.600 -0.006 0.000 1.247 191 S CA -0.803 57.396 58.200 -0.002 0.000 1.053 191 S CB 0.544 63.743 63.200 -0.002 0.000 0.925 191 S HN 0.484 nan 8.310 nan 0.000 0.491 192 V N 3.742 123.644 119.914 -0.021 0.000 3.249 192 V HA 0.424 4.544 4.120 0.000 0.000 0.338 192 V C 0.752 176.818 176.094 -0.046 0.000 1.363 192 V CA -0.611 61.678 62.300 -0.019 0.000 1.205 192 V CB -1.162 30.649 31.823 -0.019 0.000 1.164 192 V HN 0.803 nan 8.190 nan 0.000 0.458 193 R N 0.778 121.215 120.500 -0.104 0.000 2.537 193 R HA 0.158 4.498 4.340 0.000 0.000 0.281 193 R C 0.153 176.331 176.300 -0.202 0.000 0.988 193 R CA 0.676 56.584 56.100 -0.321 0.000 1.077 193 R CB -0.253 29.746 30.300 -0.502 0.000 0.932 193 R HN 0.516 nan 8.270 nan 0.000 0.409 194 F N 1.293 121.253 119.950 0.016 0.000 2.699 194 F HA -0.306 4.221 4.527 0.000 0.000 0.343 194 F C 0.658 176.462 175.800 0.007 0.000 0.633 194 F CA 0.219 58.227 58.000 0.013 0.000 1.365 194 F CB -1.262 37.742 39.000 0.007 0.000 1.795 194 F HN 0.523 nan 8.300 nan 0.000 0.304 195 L N -0.318 120.971 121.223 0.110 0.000 2.590 195 L HA 0.281 4.621 4.340 0.000 0.000 0.227 195 L C 0.757 177.668 176.870 0.068 0.000 1.099 195 L CA 0.440 55.315 54.840 0.057 0.000 0.872 195 L CB 0.572 42.636 42.059 0.008 0.000 1.088 195 L HN 0.124 nan 8.230 nan 0.000 0.479 196 V N -5.303 114.658 119.914 0.078 0.000 3.078 196 V HA 0.618 4.738 4.120 0.000 0.000 0.311 196 V C -2.830 173.310 176.094 0.076 0.000 1.138 196 V CA -2.650 59.711 62.300 0.100 0.000 1.007 196 V CB 1.495 33.369 31.823 0.085 0.000 1.045 196 V HN -0.199 nan 8.190 nan 0.000 0.432 197 P HA 0.155 nan 4.420 nan 0.000 0.265 197 P C 0.063 177.380 177.300 0.029 0.000 1.193 197 P CA 0.267 63.403 63.100 0.059 0.000 0.765 197 P CB 0.404 32.133 31.700 0.048 0.000 0.823 198 D N 2.669 123.080 120.400 0.019 0.000 2.190 198 D HA -0.190 4.451 4.640 0.000 0.000 0.200 198 D C 1.767 178.069 176.300 0.004 0.000 0.992 198 D CA 1.746 55.735 54.000 -0.018 0.000 0.854 198 D CB -0.377 40.420 40.800 -0.004 0.000 0.936 198 D HN 0.392 nan 8.370 nan 0.000 0.462 199 A N 0.569 123.403 122.820 0.023 0.000 1.968 199 A HA -0.061 4.259 4.320 0.000 0.000 0.217 199 A C 2.510 180.134 177.584 0.066 0.000 1.169 199 A CA 0.727 52.787 52.037 0.038 0.000 0.638 199 A CB -0.363 18.654 19.000 0.028 0.000 0.812 199 A HN 0.149 nan 8.150 nan 0.000 0.446 200 V N -0.350 119.596 119.914 0.052 0.000 2.379 200 V HA -0.184 3.936 4.120 0.000 0.000 0.245 200 V C 2.418 178.579 176.094 0.112 0.000 1.044 200 V CA 1.631 63.977 62.300 0.077 0.000 1.036 200 V CB -0.810 31.043 31.823 0.049 0.000 0.664 200 V HN 0.574 nan 8.190 nan 0.000 0.453 201 L N 1.054 122.309 121.223 0.053 0.000 2.013 201 L HA -0.230 4.110 4.340 0.000 0.000 0.212 201 L C 2.174 179.064 176.870 0.033 0.000 1.073 201 L CA 2.205 57.056 54.840 0.019 0.000 0.753 201 L CB -0.837 41.184 42.059 -0.062 0.000 0.890 201 L HN 0.306 nan 8.230 nan 0.000 0.432 202 N N -1.753 116.971 118.700 0.040 0.000 2.188 202 N HA -0.218 4.522 4.740 0.000 0.000 0.184 202 N C 1.761 177.311 175.510 0.066 0.000 1.018 202 N CA 1.485 54.551 53.050 0.026 0.000 0.858 202 N CB -0.466 38.038 38.487 0.029 0.000 0.989 202 N HN 0.564 nan 8.380 nan 0.000 0.426 203 Y N 1.182 121.504 120.300 0.037 0.000 2.200 203 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 203 Y C 2.090 178.068 175.900 0.130 0.000 1.137 203 Y CA 1.233 59.404 58.100 0.119 0.000 1.163 203 Y CB -0.193 38.316 38.460 0.083 0.000 0.988 203 Y HN -0.029 nan 8.280 nan 0.000 0.518 204 I N 0.165 120.884 120.570 0.248 0.000 2.226 204 I HA -0.283 3.888 4.170 0.000 0.000 0.245 204 I C 2.076 178.196 176.117 0.005 0.000 1.100 204 I CA 1.705 63.116 61.300 0.184 0.000 1.374 204 I CB -0.351 37.777 38.000 0.214 0.000 1.057 204 I HN 0.349 nan 8.210 nan 0.000 0.413 205 E N 1.064 121.222 120.200 -0.070 0.000 2.107 205 E HA -0.137 4.213 4.350 0.000 0.000 0.191 205 E C 2.360 178.684 176.600 -0.460 0.000 0.982 205 E CA 1.172 57.434 56.400 -0.230 0.000 0.809 205 E CB -0.174 29.429 29.700 -0.163 0.000 0.756 205 E HN 0.487 nan 8.360 nan 0.000 0.459 206 A N 1.513 124.125 122.820 -0.346 0.000 1.902 206 A HA -0.186 4.135 4.320 0.000 0.000 0.217 206 A C 1.441 178.670 177.584 -0.591 0.000 1.181 206 A CA 1.560 53.318 52.037 -0.465 0.000 0.623 206 A CB -0.666 18.066 19.000 -0.446 0.000 0.818 206 A HN 0.240 nan 8.150 nan 0.000 0.443 207 H N -2.074 116.773 119.070 -0.372 0.000 2.529 207 H HA 0.175 4.731 4.556 0.000 0.000 0.277 207 H C -0.242 175.046 175.328 -0.066 0.000 1.004 207 H CA 0.210 56.105 56.048 -0.254 0.000 1.167 207 H CB 0.012 29.507 29.762 -0.445 0.000 1.445 207 H HN 0.594 nan 8.280 nan 0.000 0.554 208 H N -0.129 118.926 119.070 -0.025 0.000 2.713 208 H HA -0.164 4.392 4.556 0.000 0.000 0.311 208 H C -0.273 175.068 175.328 0.022 0.000 1.175 208 H CA 0.425 56.472 56.048 -0.002 0.000 1.143 208 H CB -1.761 27.988 29.762 -0.022 0.000 1.434 208 H HN 0.391 nan 8.280 nan 0.000 0.418 209 L N -0.062 121.222 121.223 0.101 0.000 2.436 209 L HA 0.047 4.387 4.340 0.000 0.000 0.265 209 L C 1.291 178.251 176.870 0.150 0.000 1.168 209 L CA -0.183 54.674 54.840 0.027 0.000 0.815 209 L CB 0.211 42.260 42.059 -0.016 0.000 1.109 209 L HN 0.341 nan 8.230 nan 0.000 0.462 210 Y N -0.566 119.775 120.300 0.069 0.000 4.409 210 Y HA -0.244 4.307 4.550 0.000 0.000 0.228 210 Y C 0.670 176.601 175.900 0.052 0.000 1.108 210 Y CA 0.138 58.272 58.100 0.056 0.000 1.955 210 Y CB -1.529 36.964 38.460 0.056 0.000 1.615 210 Y HN 0.549 nan 8.280 nan 0.000 0.665 211 R N 1.177 121.763 120.500 0.143 0.000 2.390 211 R HA 0.609 4.949 4.340 0.000 0.000 0.291 211 R C 0.719 177.067 176.300 0.079 0.000 1.070 211 R CA 0.128 56.295 56.100 0.113 0.000 1.014 211 R CB 0.808 31.168 30.300 0.099 0.000 1.007 211 R HN 0.304 nan 8.270 nan 0.000 0.466 212 A N 5.553 128.415 122.820 0.069 0.000 2.592 212 A HA 0.016 4.336 4.320 0.000 0.000 0.250 212 A C -1.286 176.317 177.584 0.033 0.000 1.017 212 A CA -0.791 51.275 52.037 0.049 0.000 0.794 212 A CB -0.791 18.233 19.000 0.039 0.000 0.917 212 A HN 0.511 nan 8.150 nan 0.000 0.515 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.110 63.100 0.016 0.000 0.800 213 P CB 0.000 31.710 31.700 0.017 0.000 0.726