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 1q86_1_O DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.327 177.584 -0.428 0.000 1.274 1 A CA 0.000 51.714 52.037 -0.538 0.000 0.836 1 A CB 0.000 18.559 19.000 -0.734 0.000 0.831 2 T N 0.282 114.491 114.554 -0.575 0.000 2.732 2 T HA 0.396 4.746 4.350 0.000 0.000 0.261 2 T C 1.074 175.740 174.700 -0.057 0.000 1.040 2 T CA 1.773 63.753 62.100 -0.201 0.000 1.145 2 T CB -0.235 68.605 68.868 -0.048 0.000 0.866 2 T HN 1.214 nan 8.240 nan 0.000 0.427 3 G N -0.147 108.670 108.800 0.028 0.000 2.870 3 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 3 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 3 G C -2.305 172.643 174.900 0.080 0.000 1.324 3 G CA -0.831 44.299 45.100 0.050 0.000 0.808 3 G HN -0.108 nan 8.290 nan 0.000 0.535 4 P HA 0.050 nan 4.420 nan 0.000 0.219 4 P C 1.631 178.971 177.300 0.067 0.000 1.150 4 P CA 0.585 63.717 63.100 0.053 0.000 0.814 4 P CB 0.293 32.012 31.700 0.032 0.000 0.787 5 R N -1.760 118.782 120.500 0.071 0.000 2.276 5 R HA -0.010 4.330 4.340 0.000 0.000 0.203 5 R C 0.461 176.799 176.300 0.064 0.000 1.017 5 R CA -0.142 55.990 56.100 0.053 0.000 1.010 5 R CB -0.471 29.851 30.300 0.037 0.000 0.900 5 R HN 0.140 nan 8.270 nan 0.000 0.469 6 Y N 1.462 121.759 120.300 -0.004 0.000 2.578 6 Y HA -0.054 4.496 4.550 0.000 0.000 0.339 6 Y C -0.219 175.677 175.900 -0.007 0.000 1.231 6 Y CA 0.382 58.479 58.100 -0.004 0.000 1.461 6 Y CB 0.546 39.004 38.460 -0.004 0.000 1.323 6 Y HN -0.215 nan 8.280 nan 0.000 0.590 7 K N 4.568 124.652 120.400 -0.528 0.000 2.367 7 K HA 0.461 4.781 4.320 0.000 0.000 0.263 7 K C -2.043 174.424 176.600 -0.222 0.000 1.000 7 K CA -0.526 55.597 56.287 -0.273 0.000 0.891 7 K CB 0.777 33.127 32.500 -0.252 0.000 1.117 7 K HN 0.428 nan 8.250 nan 0.000 0.443 8 V N 7.317 127.250 119.914 0.032 0.000 2.406 8 V HA 0.347 4.467 4.120 0.000 0.000 0.272 8 V C -1.875 174.232 176.094 0.021 0.000 1.043 8 V CA -1.775 60.590 62.300 0.108 0.000 0.915 8 V CB 0.914 32.822 31.823 0.141 0.000 0.988 8 V HN 0.822 nan 8.190 nan 0.000 0.466 9 P HA 0.099 nan 4.420 nan 0.000 0.269 9 P C 0.188 177.475 177.300 -0.022 0.000 1.211 9 P CA -0.026 63.068 63.100 -0.011 0.000 0.781 9 P CB 0.376 32.085 31.700 0.016 0.000 0.877 10 M N 1.265 120.819 119.600 -0.076 0.000 2.240 10 M HA 0.016 4.496 4.480 0.000 0.000 0.317 10 M C 2.028 178.324 176.300 -0.007 0.000 1.087 10 M CA 0.448 55.690 55.300 -0.095 0.000 1.176 10 M CB 0.201 32.635 32.600 -0.278 0.000 1.439 10 M HN 0.390 nan 8.290 nan 0.000 0.452 11 R N 1.146 121.657 120.500 0.019 0.000 2.097 11 R HA -0.147 4.193 4.340 0.000 0.000 0.236 11 R C 1.757 178.112 176.300 0.091 0.000 1.135 11 R CA 1.941 58.072 56.100 0.052 0.000 0.934 11 R CB -0.057 30.272 30.300 0.048 0.000 0.846 11 R HN 0.574 nan 8.270 nan 0.000 0.431 12 R N -0.151 120.443 120.500 0.156 0.000 2.377 12 R HA -0.121 4.219 4.340 0.000 0.000 0.207 12 R C 1.986 178.410 176.300 0.208 0.000 1.075 12 R CA 0.772 56.983 56.100 0.185 0.000 1.035 12 R CB -0.083 30.350 30.300 0.221 0.000 0.857 12 R HN 0.108 nan 8.270 nan 0.000 0.475 13 R N 0.812 121.430 120.500 0.197 0.000 2.175 13 R HA 0.078 4.418 4.340 0.000 0.000 0.202 13 R C 1.817 178.172 176.300 0.091 0.000 1.018 13 R CA 0.802 56.997 56.100 0.160 0.000 1.029 13 R CB 0.137 30.512 30.300 0.125 0.000 0.959 13 R HN 0.004 nan 8.270 nan 0.000 0.480 14 R N 0.426 120.970 120.500 0.073 0.000 2.066 14 R HA -0.046 4.294 4.340 0.000 0.000 0.232 14 R C 1.700 178.032 176.300 0.052 0.000 1.131 14 R CA 1.830 57.965 56.100 0.057 0.000 0.955 14 R CB -0.229 30.101 30.300 0.051 0.000 0.851 14 R HN 0.338 nan 8.270 nan 0.000 0.432 15 E N 0.470 120.703 120.200 0.055 0.000 2.472 15 E HA 0.010 4.361 4.350 0.000 0.000 0.200 15 E C 0.310 176.934 176.600 0.039 0.000 1.046 15 E CA 0.402 56.828 56.400 0.044 0.000 0.871 15 E CB 0.132 29.857 29.700 0.042 0.000 0.806 15 E HN 0.378 nan 8.360 nan 0.000 0.533 16 A N 1.293 124.143 122.820 0.049 0.000 2.667 16 A HA -0.298 4.023 4.320 0.000 0.000 0.298 16 A C 1.062 178.661 177.584 0.025 0.000 1.483 16 A CA 1.224 53.285 52.037 0.040 0.000 0.738 16 A CB -1.683 17.335 19.000 0.030 0.000 1.067 16 A HN 0.386 nan 8.150 nan 0.000 0.451 17 R N -1.272 119.243 120.500 0.025 0.000 2.276 17 R HA 0.133 4.473 4.340 0.000 0.000 0.195 17 R C 0.014 176.289 176.300 -0.041 0.000 0.908 17 R CA 0.946 57.044 56.100 -0.003 0.000 1.083 17 R CB 0.425 30.726 30.300 0.002 0.000 1.182 17 R HN 0.460 nan 8.270 nan 0.000 0.608 18 T N 1.478 116.000 114.554 -0.054 0.000 2.792 18 T HA 0.110 4.460 4.350 0.000 0.000 0.280 18 T C -1.099 173.512 174.700 -0.148 0.000 0.990 18 T CA -0.579 61.402 62.100 -0.198 0.000 0.960 18 T CB 2.134 70.713 68.868 -0.482 0.000 0.939 18 T HN -0.014 nan 8.240 nan 0.000 0.439 19 D N 2.624 122.943 120.400 -0.135 0.000 2.441 19 D HA 0.100 4.740 4.640 0.000 0.000 0.221 19 D C 0.186 176.454 176.300 -0.055 0.000 1.156 19 D CA -0.346 53.644 54.000 -0.016 0.000 0.896 19 D CB 0.413 41.214 40.800 0.003 0.000 1.028 19 D HN 0.530 nan 8.370 nan 0.000 0.509 20 Y N 1.890 122.199 120.300 0.014 0.000 2.421 20 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 20 Y C 2.364 178.214 175.900 -0.083 0.000 1.136 20 Y CA 0.871 58.947 58.100 -0.040 0.000 1.255 20 Y CB 0.029 38.444 38.460 -0.076 0.000 0.991 20 Y HN 0.610 nan 8.280 nan 0.000 0.552 21 H N -0.578 118.568 119.070 0.126 0.000 2.363 21 H HA -0.149 4.408 4.556 0.000 0.000 0.301 21 H C 2.085 177.437 175.328 0.039 0.000 1.074 21 H CA 1.672 57.764 56.048 0.073 0.000 1.354 21 H CB 0.021 29.814 29.762 0.052 0.000 1.397 21 H HN 0.443 nan 8.280 nan 0.000 0.516 22 Q N 1.085 120.959 119.800 0.123 0.000 2.083 22 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 22 Q C 2.430 178.436 176.000 0.011 0.000 0.969 22 Q CA 0.988 56.823 55.803 0.054 0.000 0.838 22 Q CB 0.146 28.900 28.738 0.026 0.000 0.900 22 Q HN 0.204 nan 8.270 nan 0.000 0.436 23 R N -0.009 120.473 120.500 -0.030 0.000 2.117 23 R HA -0.199 4.141 4.340 0.000 0.000 0.243 23 R C 2.161 178.450 176.300 -0.019 0.000 1.143 23 R CA 1.438 57.500 56.100 -0.063 0.000 0.968 23 R CB -0.335 29.869 30.300 -0.160 0.000 0.863 23 R HN 0.342 nan 8.270 nan 0.000 0.444 24 L N 0.605 121.832 121.223 0.006 0.000 2.072 24 L HA -0.013 4.328 4.340 0.000 0.000 0.205 24 L C 2.065 178.945 176.870 0.016 0.000 1.079 24 L CA 1.743 56.591 54.840 0.012 0.000 0.752 24 L CB -0.412 41.650 42.059 0.005 0.000 0.906 24 L HN 0.057 nan 8.230 nan 0.000 0.436 25 R N -1.338 119.179 120.500 0.027 0.000 2.152 25 R HA -0.125 4.215 4.340 0.000 0.000 0.232 25 R C 1.987 178.297 176.300 0.016 0.000 1.117 25 R CA 0.984 57.100 56.100 0.027 0.000 0.981 25 R CB -0.334 29.988 30.300 0.037 0.000 0.870 25 R HN 0.241 nan 8.270 nan 0.000 0.451 26 L N 0.257 121.485 121.223 0.008 0.000 2.023 26 L HA -0.074 4.266 4.340 0.000 0.000 0.205 26 L C 1.889 178.759 176.870 0.000 0.000 1.073 26 L CA 1.639 56.480 54.840 0.001 0.000 0.745 26 L CB -0.804 41.248 42.059 -0.012 0.000 0.900 26 L HN 0.204 nan 8.230 nan 0.000 0.435 27 L N -0.733 120.489 121.223 -0.002 0.000 2.349 27 L HA -0.215 4.125 4.340 0.000 0.000 0.220 27 L C 2.487 179.358 176.870 0.003 0.000 1.130 27 L CA 0.624 55.464 54.840 -0.001 0.000 0.791 27 L CB -0.626 41.433 42.059 0.001 0.000 0.918 27 L HN 0.284 nan 8.230 nan 0.000 0.444 28 K N 0.400 120.804 120.400 0.006 0.000 2.044 28 K HA -0.194 4.126 4.320 0.000 0.000 0.210 28 K C 2.350 178.953 176.600 0.006 0.000 1.049 28 K CA 1.874 58.165 56.287 0.007 0.000 0.927 28 K CB -0.588 31.918 32.500 0.010 0.000 0.713 28 K HN 0.467 nan 8.250 nan 0.000 0.443 29 S N -0.227 115.476 115.700 0.006 0.000 2.402 29 S HA -0.145 4.325 4.470 0.000 0.000 0.233 29 S C 1.681 176.283 174.600 0.003 0.000 1.030 29 S CA 1.694 59.897 58.200 0.005 0.000 1.003 29 S CB -0.619 62.584 63.200 0.006 0.000 0.813 29 S HN 0.520 nan 8.310 nan 0.000 0.477 30 G N 0.688 109.489 108.800 0.002 0.000 2.159 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 30 G C -0.000 174.900 174.900 0.000 0.000 0.977 30 G CA 0.531 45.632 45.100 0.001 0.000 0.652 30 G HN 0.680 nan 8.290 nan 0.000 0.531 31 K N 0.379 120.779 120.400 0.001 0.000 2.106 31 K HA 0.548 4.868 4.320 0.000 0.000 0.246 31 K C -2.526 174.073 176.600 -0.002 0.000 0.987 31 K CA -2.069 54.218 56.287 0.000 0.000 0.904 31 K CB 1.066 33.568 32.500 0.003 0.000 1.071 31 K HN -0.036 nan 8.250 nan 0.000 0.453 32 P HA 0.123 nan 4.420 nan 0.000 0.271 32 P C -0.953 176.342 177.300 -0.009 0.000 1.218 32 P CA -0.102 62.994 63.100 -0.007 0.000 0.780 32 P CB 0.607 32.302 31.700 -0.009 0.000 0.901 33 R N 1.797 122.289 120.500 -0.013 0.000 2.349 33 R HA 0.359 4.699 4.340 0.000 0.000 0.299 33 R C -0.450 175.838 176.300 -0.020 0.000 1.027 33 R CA -0.906 55.184 56.100 -0.016 0.000 0.958 33 R CB 0.526 30.813 30.300 -0.022 0.000 1.047 33 R HN 0.355 nan 8.270 nan 0.000 0.468 34 L N 5.055 126.266 121.223 -0.019 0.000 2.315 34 L HA 0.192 4.532 4.340 0.000 0.000 0.278 34 L C -0.787 176.063 176.870 -0.034 0.000 1.088 34 L CA -0.271 54.553 54.840 -0.027 0.000 0.899 34 L CB 1.062 43.107 42.059 -0.024 0.000 1.277 34 L HN 0.307 nan 8.230 nan 0.000 0.431 35 V N 5.373 125.264 119.914 -0.039 0.000 2.390 35 V HA 0.310 4.430 4.120 0.000 0.000 0.260 35 V C 0.985 177.045 176.094 -0.056 0.000 1.043 35 V CA 0.101 62.373 62.300 -0.047 0.000 1.047 35 V CB -0.061 31.737 31.823 -0.043 0.000 1.066 35 V HN 0.867 nan 8.190 nan 0.000 0.481 36 A N 7.650 130.431 122.820 -0.065 0.000 2.294 36 A HA 0.746 5.066 4.320 0.000 0.000 0.316 36 A C 0.133 177.667 177.584 -0.083 0.000 1.359 36 A CA -0.607 51.382 52.037 -0.079 0.000 0.956 36 A CB 0.187 19.132 19.000 -0.092 0.000 1.155 36 A HN 0.654 nan 8.150 nan 0.000 0.544 37 R N 1.720 122.172 120.500 -0.080 0.000 2.854 37 R HA 0.671 5.011 4.340 0.000 0.000 0.271 37 R C -0.639 175.613 176.300 -0.079 0.000 0.996 37 R CA -0.492 55.564 56.100 -0.074 0.000 0.961 37 R CB 1.953 32.218 30.300 -0.058 0.000 1.182 37 R HN 0.814 nan 8.270 nan 0.000 0.479 38 K N -0.261 120.101 120.400 -0.063 0.000 2.409 38 K HA 0.634 4.954 4.320 0.000 0.000 0.252 38 K C -0.651 175.933 176.600 -0.028 0.000 1.036 38 K CA -0.773 55.481 56.287 -0.054 0.000 0.871 38 K CB 2.280 34.751 32.500 -0.050 0.000 1.374 38 K HN 0.484 nan 8.250 nan 0.000 0.459 39 S N -0.738 114.956 115.700 -0.011 0.000 2.596 39 S HA 0.232 4.702 4.470 0.000 0.000 0.270 39 S C -0.041 174.559 174.600 0.001 0.000 1.155 39 S CA -0.711 57.499 58.200 0.017 0.000 0.827 39 S CB 1.174 64.418 63.200 0.073 0.000 1.130 39 S HN 0.660 nan 8.310 nan 0.000 0.467 40 N N 1.578 120.278 118.700 0.001 0.000 2.104 40 N HA -0.059 4.681 4.740 0.000 0.000 0.190 40 N C 1.015 176.494 175.510 -0.051 0.000 1.024 40 N CA 1.420 54.459 53.050 -0.017 0.000 0.853 40 N CB -0.149 38.332 38.487 -0.011 0.000 1.008 40 N HN 0.558 nan 8.380 nan 0.000 0.424 41 K N -1.099 119.246 120.400 -0.092 0.000 2.348 41 K HA 0.122 4.442 4.320 0.000 0.000 0.194 41 K C 0.236 176.589 176.600 -0.413 0.000 1.052 41 K CA 0.267 56.400 56.287 -0.257 0.000 1.004 41 K CB 0.598 32.886 32.500 -0.353 0.000 0.873 41 K HN 0.222 nan 8.250 nan 0.000 0.523 42 H N -0.823 118.251 119.070 0.007 0.000 2.869 42 H HA 0.442 4.999 4.556 0.000 0.000 0.342 42 H C -1.041 174.199 175.328 -0.147 0.000 1.250 42 H CA -0.821 55.196 56.048 -0.052 0.000 1.217 42 H CB 2.090 31.850 29.762 -0.004 0.000 1.917 42 H HN -0.321 nan 8.280 nan 0.000 0.586 43 V N 1.562 121.415 119.914 -0.102 0.000 2.567 43 V HA 0.229 4.349 4.120 0.000 0.000 0.298 43 V C -0.251 175.671 176.094 -0.285 0.000 1.047 43 V CA -0.612 61.593 62.300 -0.159 0.000 0.880 43 V CB 2.375 34.143 31.823 -0.091 0.000 1.009 43 V HN 0.608 nan 8.190 nan 0.000 0.429 44 R N 3.957 124.305 120.500 -0.253 0.000 2.598 44 R HA 0.884 5.225 4.340 0.000 0.000 0.279 44 R C -0.551 175.677 176.300 -0.119 0.000 0.984 44 R CA 0.006 55.978 56.100 -0.214 0.000 0.999 44 R CB 1.830 32.037 30.300 -0.154 0.000 1.114 44 R HN 0.820 nan 8.270 nan 0.000 0.493 45 A N 3.736 126.504 122.820 -0.088 0.000 2.476 45 A HA 0.353 4.673 4.320 0.000 0.000 0.280 45 A C -1.440 176.114 177.584 -0.050 0.000 1.081 45 A CA -0.722 51.273 52.037 -0.071 0.000 0.753 45 A CB 1.345 20.295 19.000 -0.083 0.000 1.248 45 A HN 0.741 nan 8.150 nan 0.000 0.424 46 Q N 1.236 121.010 119.800 -0.043 0.000 2.387 46 Q HA 0.656 4.996 4.340 0.000 0.000 0.273 46 Q C -1.178 174.803 176.000 -0.032 0.000 1.089 46 Q CA -0.720 55.065 55.803 -0.031 0.000 0.824 46 Q CB 2.848 31.572 28.738 -0.023 0.000 1.367 46 Q HN 0.679 nan 8.270 nan 0.000 0.443 47 L N 2.507 123.714 121.223 -0.026 0.000 2.301 47 L HA 0.471 4.812 4.340 0.000 0.000 0.278 47 L C -1.036 175.823 176.870 -0.019 0.000 1.022 47 L CA -0.712 54.114 54.840 -0.024 0.000 0.854 47 L CB 1.266 43.311 42.059 -0.023 0.000 1.226 47 L HN 0.366 nan 8.230 nan 0.000 0.429 48 V N 2.081 121.984 119.914 -0.019 0.000 2.612 48 V HA 0.520 4.640 4.120 0.000 0.000 0.301 48 V C 0.300 176.386 176.094 -0.014 0.000 1.046 48 V CA -0.364 61.926 62.300 -0.017 0.000 0.946 48 V CB 1.983 33.794 31.823 -0.020 0.000 1.003 48 V HN 0.652 nan 8.190 nan 0.000 0.459 49 T N 2.831 117.379 114.554 -0.011 0.000 2.910 49 T HA 0.668 5.018 4.350 0.000 0.000 0.287 49 T C -1.018 173.678 174.700 -0.006 0.000 1.050 49 T CA -0.468 61.627 62.100 -0.008 0.000 1.011 49 T CB 1.418 70.282 68.868 -0.006 0.000 1.195 49 T HN 0.342 nan 8.240 nan 0.000 0.540 50 L N 1.689 122.910 121.223 -0.004 0.000 2.334 50 L HA 0.757 5.097 4.340 0.000 0.000 0.277 50 L C 0.538 177.409 176.870 0.000 0.000 1.075 50 L CA 0.364 55.203 54.840 -0.001 0.000 0.804 50 L CB 1.080 43.140 42.059 0.000 0.000 1.174 50 L HN 0.802 nan 8.230 nan 0.000 0.438 51 G N 2.826 111.627 108.800 0.002 0.000 2.660 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 51 G C -2.322 172.581 174.900 0.005 0.000 1.369 51 G CA -0.835 44.266 45.100 0.003 0.000 0.912 51 G HN 0.472 nan 8.290 nan 0.000 0.479 52 P HA -0.094 nan 4.420 nan 0.000 0.217 52 P C 0.773 178.077 177.300 0.007 0.000 1.148 52 P CA 1.152 64.255 63.100 0.005 0.000 0.834 52 P CB 0.312 32.014 31.700 0.003 0.000 0.783 53 N N -1.460 117.245 118.700 0.007 0.000 2.299 53 N HA 0.332 5.072 4.740 0.000 0.000 0.246 53 N C 0.568 176.084 175.510 0.011 0.000 1.254 53 N CA 0.492 53.547 53.050 0.009 0.000 0.879 53 N CB 1.619 40.110 38.487 0.007 0.000 1.214 53 N HN 0.142 nan 8.380 nan 0.000 0.510 54 G N 0.312 109.119 108.800 0.011 0.000 2.351 54 G HA2 -0.105 3.855 3.960 0.000 0.000 0.353 54 G HA3 -0.105 3.855 3.960 0.000 0.000 0.353 54 G C -1.788 173.115 174.900 0.006 0.000 1.358 54 G CA -0.915 44.192 45.100 0.012 0.000 0.995 54 G HN -0.049 nan 8.290 nan 0.000 0.611 55 D N 0.385 120.786 120.400 0.003 0.000 2.378 55 D HA 0.386 5.026 4.640 0.000 0.000 0.238 55 D C -0.305 175.993 176.300 -0.003 0.000 1.180 55 D CA 0.552 54.550 54.000 -0.003 0.000 0.895 55 D CB 0.761 41.555 40.800 -0.010 0.000 1.192 55 D HN 0.316 nan 8.370 nan 0.000 0.438 56 D N 0.317 120.715 120.400 -0.005 0.000 2.502 56 D HA 0.215 4.855 4.640 0.000 0.000 0.249 56 D C -0.574 175.722 176.300 -0.006 0.000 1.092 56 D CA -0.323 53.675 54.000 -0.004 0.000 0.839 56 D CB 1.656 42.454 40.800 -0.003 0.000 1.264 56 D HN 0.021 nan 8.370 nan 0.000 0.511 57 T N 2.686 117.237 114.554 -0.006 0.000 2.733 57 T HA 0.178 4.529 4.350 0.000 0.000 0.294 57 T C 1.377 176.073 174.700 -0.006 0.000 0.956 57 T CA -0.367 61.729 62.100 -0.007 0.000 0.987 57 T CB 0.882 69.746 68.868 -0.006 0.000 0.920 57 T HN 0.090 nan 8.240 nan 0.000 0.470 58 L N 2.529 123.748 121.223 -0.008 0.000 2.416 58 L HA 0.510 4.850 4.340 0.000 0.000 0.216 58 L C 1.114 177.979 176.870 -0.007 0.000 1.098 58 L CA 0.456 55.292 54.840 -0.007 0.000 0.840 58 L CB -0.225 41.829 42.059 -0.008 0.000 0.981 58 L HN 0.754 nan 8.230 nan 0.000 0.462 59 A N -1.416 121.398 122.820 -0.010 0.000 2.555 59 A HA 0.713 5.033 4.320 0.000 0.000 0.297 59 A C -0.523 177.053 177.584 -0.014 0.000 1.060 59 A CA -0.033 51.997 52.037 -0.011 0.000 0.710 59 A CB 1.090 20.081 19.000 -0.016 0.000 1.282 59 A HN 0.001 nan 8.150 nan 0.000 0.399 60 S N 0.203 115.897 115.700 -0.009 0.000 2.685 60 S HA 1.004 5.474 4.470 0.000 0.000 0.282 60 S C -0.557 174.040 174.600 -0.005 0.000 1.159 60 S CA -0.225 57.970 58.200 -0.008 0.000 0.833 60 S CB 1.748 64.951 63.200 0.005 0.000 1.151 60 S HN 2.576 nan 8.310 nan 0.000 0.485 61 A N 1.039 123.857 122.820 -0.003 0.000 2.532 61 A HA 0.682 5.003 4.320 0.000 0.000 0.296 61 A C -1.571 176.029 177.584 0.026 0.000 1.058 61 A CA -0.509 51.530 52.037 0.002 0.000 0.729 61 A CB 1.160 20.132 19.000 -0.046 0.000 1.285 61 A HN 0.989 nan 8.150 nan 0.000 0.396 62 H N 1.991 121.030 119.070 -0.052 0.000 2.529 62 H HA 0.421 4.977 4.556 0.000 0.000 0.348 62 H C 1.298 176.588 175.328 -0.063 0.000 1.079 62 H CA 0.305 56.313 56.048 -0.067 0.000 1.198 62 H CB 2.325 32.030 29.762 -0.095 0.000 1.521 62 H HN 0.856 nan 8.280 nan 0.000 0.514 63 S N 2.405 118.072 115.700 -0.055 0.000 2.461 63 S HA -0.239 4.232 4.470 0.000 0.000 0.246 63 S C 1.865 176.610 174.600 0.241 0.000 1.007 63 S CA 1.602 59.842 58.200 0.067 0.000 0.976 63 S CB -0.317 62.931 63.200 0.080 0.000 0.763 63 S HN 0.625 nan 8.310 nan 0.000 0.508 64 S N 2.941 118.862 115.700 0.368 0.000 2.362 64 S HA -0.123 4.347 4.470 0.000 0.000 0.221 64 S C 1.482 176.147 174.600 0.109 0.000 1.032 64 S CA 0.763 59.044 58.200 0.135 0.000 0.973 64 S CB -0.862 62.160 63.200 -0.297 0.000 0.849 64 S HN 0.790 nan 8.310 nan 0.000 0.465 65 D N 0.998 121.448 120.400 0.084 0.000 2.346 65 D HA 0.026 4.666 4.640 0.000 0.000 0.248 65 D C 1.377 177.798 176.300 0.201 0.000 1.173 65 D CA -0.054 54.010 54.000 0.108 0.000 0.878 65 D CB 0.047 40.899 40.800 0.086 0.000 0.919 65 D HN 0.351 nan 8.370 nan 0.000 0.513 66 L N 1.081 122.408 121.223 0.172 0.000 2.127 66 L HA 0.165 4.505 4.340 0.000 0.000 0.203 66 L C 2.496 179.558 176.870 0.320 0.000 1.080 66 L CA 1.178 56.112 54.840 0.155 0.000 0.768 66 L CB -0.647 41.354 42.059 -0.097 0.000 0.924 66 L HN 0.103 nan 8.230 nan 0.000 0.444 67 A N -0.828 122.183 122.820 0.318 0.000 2.024 67 A HA -0.282 4.038 4.320 0.000 0.000 0.220 67 A C 2.196 179.903 177.584 0.204 0.000 1.164 67 A CA 1.675 53.898 52.037 0.310 0.000 0.643 67 A CB -0.754 18.378 19.000 0.220 0.000 0.806 67 A HN 0.591 nan 8.150 nan 0.000 0.451 68 E N -1.754 118.535 120.200 0.150 0.000 2.448 68 E HA -0.211 4.139 4.350 0.000 0.000 0.203 68 E C 0.383 176.842 176.600 -0.236 0.000 1.046 68 E CA 1.074 57.449 56.400 -0.041 0.000 0.871 68 E CB -0.144 29.513 29.700 -0.072 0.000 0.790 68 E HN 0.812 nan 8.360 nan 0.000 0.545 69 Y N -1.714 118.650 120.300 0.106 0.000 2.557 69 Y HA 0.338 4.888 4.550 0.000 0.000 0.247 69 Y C 1.150 177.144 175.900 0.157 0.000 1.164 69 Y CA 0.207 58.373 58.100 0.109 0.000 1.218 69 Y CB 1.818 40.333 38.460 0.091 0.000 1.210 69 Y HN 0.128 nan 8.280 nan 0.000 0.529 70 G N -1.219 107.751 108.800 0.284 0.000 2.159 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.170 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.170 70 G C -0.157 174.986 174.900 0.405 0.000 1.007 70 G CA -0.644 44.630 45.100 0.290 0.000 0.672 70 G HN 0.311 nan 8.290 nan 0.000 0.507 71 W N 1.445 122.820 121.300 0.125 0.000 2.304 71 W HA 0.551 5.211 4.660 0.000 0.000 0.313 71 W C 0.456 176.965 176.519 -0.017 0.000 1.323 71 W CA 0.295 57.632 57.345 -0.013 0.000 1.223 71 W CB 0.814 30.256 29.460 -0.030 0.000 1.237 71 W HN 0.268 nan 8.180 nan 0.000 0.535 72 E N 4.011 123.834 120.200 -0.629 0.000 2.887 72 E HA 0.329 4.679 4.350 0.000 0.000 0.206 72 E C -0.463 175.358 176.600 -1.298 0.000 0.983 72 E CA -0.068 55.992 56.400 -0.565 0.000 1.141 72 E CB 0.325 29.914 29.700 -0.184 0.000 1.061 72 E HN 0.372 nan 8.360 nan 0.000 0.468 73 A N 0.777 122.579 122.820 -1.696 0.000 2.387 73 A HA 0.744 5.065 4.320 0.000 0.000 0.298 73 A C -2.682 174.643 177.584 -0.432 0.000 1.165 73 A CA -1.582 49.646 52.037 -1.348 0.000 0.814 73 A CB 0.766 18.974 19.000 -1.319 0.000 1.357 73 A HN 0.021 nan 8.150 nan 0.000 0.443 74 P HA 0.129 nan 4.420 nan 0.000 0.271 74 P C 0.443 177.893 177.300 0.251 0.000 1.238 74 P CA 0.721 63.796 63.100 -0.042 0.000 0.794 74 P CB 0.365 31.979 31.700 -0.144 0.000 0.959 75 T N -4.151 110.477 114.554 0.123 0.000 3.288 75 T HA 0.402 4.752 4.350 0.000 0.000 0.293 75 T C 0.727 175.448 174.700 0.035 0.000 1.008 75 T CA -0.242 61.948 62.100 0.149 0.000 0.929 75 T CB -0.623 68.379 68.868 0.224 0.000 1.152 75 T HN 0.441 nan 8.240 nan 0.000 0.517 76 G N 1.849 110.659 108.800 0.017 0.000 4.637 76 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 76 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 76 G C -0.407 174.516 174.900 0.039 0.000 1.215 76 G CA -0.819 44.280 45.100 -0.003 0.000 0.943 76 G HN 0.587 nan 8.290 nan 0.000 0.572 77 N N -1.449 117.296 118.700 0.074 0.000 2.701 77 N HA 0.475 5.215 4.740 0.000 0.000 0.290 77 N C 1.307 176.869 175.510 0.086 0.000 1.338 77 N CA -1.083 52.030 53.050 0.106 0.000 0.799 77 N CB 0.715 39.298 38.487 0.160 0.000 1.491 77 N HN -0.245 nan 8.380 nan 0.000 0.540 78 M N -0.747 118.919 119.600 0.111 0.000 2.065 78 M HA -0.017 4.463 4.480 0.000 0.000 0.259 78 M C -0.881 175.427 176.300 0.012 0.000 1.069 78 M CA 1.872 57.208 55.300 0.060 0.000 1.110 78 M CB -2.365 30.263 32.600 0.047 0.000 1.328 78 M HN 0.474 nan 8.290 nan 0.000 0.405 79 P HA -0.105 nan 4.420 nan 0.000 0.216 79 P C 1.922 179.229 177.300 0.010 0.000 1.150 79 P CA 1.487 64.454 63.100 -0.222 0.000 0.837 79 P CB -0.064 31.516 31.700 -0.199 0.000 0.786 80 S N -1.039 114.639 115.700 -0.037 0.000 2.351 80 S HA -0.211 4.259 4.470 0.000 0.000 0.220 80 S C 1.955 176.502 174.600 -0.090 0.000 1.035 80 S CA 1.551 59.639 58.200 -0.186 0.000 1.031 80 S CB -1.168 61.994 63.200 -0.062 0.000 0.928 80 S HN 0.075 nan 8.310 nan 0.000 0.433 81 A N 0.746 123.561 122.820 -0.008 0.000 1.859 81 A HA -0.201 4.119 4.320 0.000 0.000 0.218 81 A C 1.942 179.553 177.584 0.044 0.000 1.209 81 A CA 2.227 54.265 52.037 0.003 0.000 0.639 81 A CB -1.669 17.345 19.000 0.022 0.000 0.835 81 A HN 0.761 nan 8.150 nan 0.000 0.450 82 Y N 0.553 120.869 120.300 0.026 0.000 1.997 82 Y HA -0.334 4.216 4.550 0.000 0.000 0.265 82 Y C 2.119 178.054 175.900 0.059 0.000 1.193 82 Y CA 2.429 60.590 58.100 0.102 0.000 1.106 82 Y CB -0.511 38.100 38.460 0.252 0.000 0.940 82 Y HN 0.263 nan 8.280 nan 0.000 0.494 83 L N -0.743 120.699 121.223 0.364 0.000 2.013 83 L HA -0.306 4.034 4.340 0.000 0.000 0.212 83 L C 2.375 179.189 176.870 -0.093 0.000 1.073 83 L CA 2.064 56.977 54.840 0.120 0.000 0.753 83 L CB -1.130 40.896 42.059 -0.055 0.000 0.890 83 L HN 0.288 nan 8.230 nan 0.000 0.432 84 T N -0.414 114.070 114.554 -0.116 0.000 2.803 84 T HA -0.138 4.212 4.350 0.000 0.000 0.269 84 T C 1.825 176.446 174.700 -0.132 0.000 1.052 84 T CA 1.264 63.287 62.100 -0.128 0.000 1.136 84 T CB -0.558 68.239 68.868 -0.118 0.000 0.864 84 T HN 0.602 nan 8.240 nan 0.000 0.467 85 G N 1.415 110.122 108.800 -0.155 0.000 2.404 85 G HA2 -0.103 3.857 3.960 0.000 0.000 0.215 85 G HA3 -0.103 3.857 3.960 0.000 0.000 0.215 85 G C 1.482 176.255 174.900 -0.212 0.000 1.174 85 G CA 0.608 45.596 45.100 -0.186 0.000 0.780 85 G HN 0.439 nan 8.290 nan 0.000 0.537 86 L N 0.151 121.210 121.223 -0.272 0.000 2.131 86 L HA 0.106 4.446 4.340 0.000 0.000 0.210 86 L C 2.430 179.205 176.870 -0.157 0.000 1.092 86 L CA 1.348 56.056 54.840 -0.220 0.000 0.759 86 L CB -0.488 41.467 42.059 -0.174 0.000 0.903 86 L HN 0.177 nan 8.230 nan 0.000 0.435 87 L N 0.020 121.144 121.223 -0.164 0.000 2.005 87 L HA -0.021 4.319 4.340 0.000 0.000 0.207 87 L C 2.528 179.324 176.870 -0.123 0.000 1.072 87 L CA 2.141 56.875 54.840 -0.177 0.000 0.744 87 L CB -1.290 40.647 42.059 -0.204 0.000 0.895 87 L HN 0.273 nan 8.230 nan 0.000 0.433 88 A N -0.601 122.156 122.820 -0.104 0.000 1.933 88 A HA -0.047 4.273 4.320 0.000 0.000 0.218 88 A C 2.340 179.879 177.584 -0.074 0.000 1.175 88 A CA 1.485 53.477 52.037 -0.075 0.000 0.628 88 A CB -1.583 17.375 19.000 -0.070 0.000 0.814 88 A HN 0.537 nan 8.150 nan 0.000 0.444 89 G N 0.194 108.937 108.800 -0.094 0.000 2.491 89 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 89 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 89 G C 1.559 176.419 174.900 -0.067 0.000 1.180 89 G CA 1.231 46.280 45.100 -0.085 0.000 0.774 89 G HN 0.453 nan 8.290 nan 0.000 0.562 90 L N -0.379 120.800 121.223 -0.073 0.000 1.994 90 L HA -0.063 4.277 4.340 0.000 0.000 0.208 90 L C 3.140 179.986 176.870 -0.039 0.000 1.071 90 L CA 1.361 56.168 54.840 -0.056 0.000 0.745 90 L CB -0.481 41.538 42.059 -0.066 0.000 0.892 90 L HN 0.113 nan 8.230 nan 0.000 0.431 91 R N 0.053 120.529 120.500 -0.040 0.000 2.103 91 R HA -0.204 4.136 4.340 0.000 0.000 0.242 91 R C 2.464 178.752 176.300 -0.019 0.000 1.142 91 R CA 1.494 57.582 56.100 -0.021 0.000 0.960 91 R CB -0.665 29.624 30.300 -0.017 0.000 0.858 91 R HN 0.420 nan 8.270 nan 0.000 0.439 92 A N 1.019 123.823 122.820 -0.028 0.000 1.859 92 A HA -0.264 4.056 4.320 0.000 0.000 0.217 92 A C 2.091 179.663 177.584 -0.020 0.000 1.198 92 A CA 1.455 53.478 52.037 -0.025 0.000 0.629 92 A CB -0.582 18.398 19.000 -0.032 0.000 0.830 92 A HN 0.267 nan 8.150 nan 0.000 0.446 93 Q N -0.717 119.069 119.800 -0.024 0.000 2.096 93 Q HA -0.225 4.116 4.340 0.000 0.000 0.208 93 Q C 2.034 178.027 176.000 -0.012 0.000 0.993 93 Q CA 1.769 57.561 55.803 -0.018 0.000 0.862 93 Q CB -0.461 28.264 28.738 -0.021 0.000 0.915 93 Q HN 0.663 nan 8.270 nan 0.000 0.416 94 E N 0.159 120.353 120.200 -0.010 0.000 2.130 94 E HA -0.156 4.194 4.350 0.000 0.000 0.196 94 E C 1.681 178.279 176.600 -0.003 0.000 0.998 94 E CA 1.173 57.571 56.400 -0.004 0.000 0.806 94 E CB -0.203 29.497 29.700 0.000 0.000 0.738 94 E HN 0.349 nan 8.360 nan 0.000 0.459 95 A N -0.303 122.514 122.820 -0.005 0.000 2.239 95 A HA 0.158 4.478 4.320 0.000 0.000 0.209 95 A C 1.670 179.251 177.584 -0.005 0.000 1.171 95 A CA 1.300 53.334 52.037 -0.004 0.000 0.768 95 A CB -0.304 18.693 19.000 -0.006 0.000 0.790 95 A HN 0.313 nan 8.150 nan 0.000 0.478 96 G N -2.006 106.790 108.800 -0.006 0.000 2.141 96 G HA2 -0.180 3.780 3.960 0.000 0.000 0.231 96 G HA3 -0.180 3.780 3.960 0.000 0.000 0.231 96 G C 0.104 175.000 174.900 -0.006 0.000 0.984 96 G CA 0.071 45.168 45.100 -0.005 0.000 0.660 96 G HN 0.754 nan 8.290 nan 0.000 0.525 97 V N 0.746 120.655 119.914 -0.009 0.000 2.461 97 V HA 0.394 4.514 4.120 0.000 0.000 0.275 97 V C 1.128 177.215 176.094 -0.011 0.000 1.047 97 V CA 0.455 62.749 62.300 -0.010 0.000 0.955 97 V CB 1.467 33.282 31.823 -0.013 0.000 0.988 97 V HN 0.456 nan 8.190 nan 0.000 0.471 98 E N 3.031 123.226 120.200 -0.009 0.000 2.364 98 E HA 0.138 4.488 4.350 0.000 0.000 0.203 98 E C 0.244 176.840 176.600 -0.007 0.000 0.888 98 E CA 0.119 56.514 56.400 -0.008 0.000 0.989 98 E CB 0.941 30.638 29.700 -0.006 0.000 0.985 98 E HN 0.909 nan 8.360 nan 0.000 0.499 99 E N 0.362 120.559 120.200 -0.005 0.000 2.393 99 E HA 0.770 5.120 4.350 0.000 0.000 0.273 99 E C -1.206 175.394 176.600 -0.001 0.000 0.918 99 E CA -1.162 55.237 56.400 -0.001 0.000 0.773 99 E CB 2.570 32.273 29.700 0.004 0.000 1.275 99 E HN 0.006 nan 8.360 nan 0.000 0.451 100 A N 0.874 123.695 122.820 0.003 0.000 2.601 100 A HA 0.555 4.875 4.320 0.000 0.000 0.291 100 A C -1.516 176.075 177.584 0.012 0.000 1.075 100 A CA -0.706 51.332 52.037 0.002 0.000 0.671 100 A CB 1.499 20.495 19.000 -0.007 0.000 1.277 100 A HN 0.359 nan 8.150 nan 0.000 0.417 101 V N 0.797 120.717 119.914 0.010 0.000 2.581 101 V HA 0.526 4.646 4.120 0.000 0.000 0.303 101 V C -0.247 175.857 176.094 0.017 0.000 1.041 101 V CA -0.622 61.690 62.300 0.020 0.000 0.907 101 V CB 1.543 33.376 31.823 0.016 0.000 0.994 101 V HN 0.897 nan 8.190 nan 0.000 0.442 102 L N 3.858 125.102 121.223 0.036 0.000 2.407 102 L HA 0.357 4.697 4.340 0.000 0.000 0.282 102 L C -0.033 176.843 176.870 0.010 0.000 1.110 102 L CA 0.548 55.407 54.840 0.030 0.000 0.863 102 L CB 0.103 42.208 42.059 0.077 0.000 1.207 102 L HN 0.722 nan 8.230 nan 0.000 0.454 103 D N 5.468 125.859 120.400 -0.016 0.000 2.359 103 D HA 0.131 4.771 4.640 0.000 0.000 0.230 103 D C 0.716 176.984 176.300 -0.055 0.000 1.118 103 D CA -0.300 53.680 54.000 -0.033 0.000 0.844 103 D CB 0.847 41.623 40.800 -0.039 0.000 1.059 103 D HN 0.663 nan 8.370 nan 0.000 0.493 104 I N 1.359 121.888 120.570 -0.069 0.000 3.891 104 I HA 0.384 4.554 4.170 0.000 0.000 0.331 104 I C 1.095 177.158 176.117 -0.091 0.000 1.406 104 I CA -0.357 60.879 61.300 -0.107 0.000 1.139 104 I CB -0.008 37.888 38.000 -0.173 0.000 1.056 104 I HN 0.433 nan 8.210 nan 0.000 0.399 105 G N 2.887 111.644 108.800 -0.072 0.000 2.652 105 G HA2 -0.353 3.607 3.960 0.000 0.000 0.318 105 G HA3 -0.353 3.607 3.960 0.000 0.000 0.318 105 G C 0.381 175.246 174.900 -0.059 0.000 1.295 105 G CA 0.720 45.779 45.100 -0.068 0.000 0.999 105 G HN 0.425 nan 8.290 nan 0.000 0.548 106 L N 1.610 122.801 121.223 -0.053 0.000 2.645 106 L HA 0.226 4.566 4.340 0.000 0.000 0.234 106 L C 1.144 177.986 176.870 -0.046 0.000 1.165 106 L CA -0.154 54.662 54.840 -0.040 0.000 0.944 106 L CB -0.710 41.332 42.059 -0.029 0.000 1.149 106 L HN 0.331 nan 8.230 nan 0.000 0.446 107 N N -1.259 117.401 118.700 -0.066 0.000 2.434 107 N HA 0.238 4.978 4.740 0.000 0.000 0.266 107 N C -0.237 175.225 175.510 -0.081 0.000 1.223 107 N CA -0.240 52.762 53.050 -0.081 0.000 0.972 107 N CB 0.874 39.291 38.487 -0.117 0.000 1.207 107 N HN -0.075 nan 8.380 nan 0.000 0.525 108 S N 0.734 116.385 115.700 -0.082 0.000 2.541 108 S HA 0.302 4.772 4.470 0.000 0.000 0.283 108 S C -2.217 172.324 174.600 -0.097 0.000 1.196 108 S CA -0.973 57.191 58.200 -0.061 0.000 1.062 108 S CB 1.443 64.624 63.200 -0.032 0.000 1.009 108 S HN 0.409 nan 8.310 nan 0.000 0.502 109 P HA 0.130 nan 4.420 nan 0.000 0.261 109 P C -0.496 176.929 177.300 0.209 0.000 1.650 109 P CA -0.022 63.097 63.100 0.031 0.000 0.846 109 P CB -0.710 31.092 31.700 0.169 0.000 1.758 110 T N 2.390 116.998 114.554 0.090 0.000 2.888 110 T HA 0.126 4.476 4.350 0.000 0.000 0.301 110 T C -2.211 172.667 174.700 0.298 0.000 1.001 110 T CA -0.873 61.312 62.100 0.142 0.000 1.147 110 T CB -0.148 68.750 68.868 0.051 0.000 0.931 110 T HN 0.033 nan 8.240 nan 0.000 0.541 111 P HA 0.202 nan 4.420 nan 0.000 0.266 111 P C 1.025 178.428 177.300 0.171 0.000 1.195 111 P CA 0.608 63.822 63.100 0.190 0.000 0.768 111 P CB 0.320 32.058 31.700 0.064 0.000 0.838 112 G N 1.553 110.470 108.800 0.194 0.000 2.168 112 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 112 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 112 G C 0.513 175.487 174.900 0.124 0.000 0.977 112 G CA 0.211 45.386 45.100 0.125 0.000 0.659 112 G HN 0.566 nan 8.290 nan 0.000 0.533 113 S N -0.555 115.261 115.700 0.193 0.000 2.596 113 S HA 0.314 4.784 4.470 0.000 0.000 0.260 113 S C 1.637 176.257 174.600 0.033 0.000 1.336 113 S CA 0.350 58.579 58.200 0.048 0.000 0.993 113 S CB 1.014 64.174 63.200 -0.066 0.000 0.923 113 S HN 0.442 nan 8.310 nan 0.000 0.567 114 K N 0.735 121.121 120.400 -0.023 0.000 2.148 114 K HA -0.098 4.222 4.320 0.000 0.000 0.204 114 K C 2.045 178.621 176.600 -0.039 0.000 1.050 114 K CA 1.283 57.563 56.287 -0.011 0.000 0.942 114 K CB -0.542 31.945 32.500 -0.022 0.000 0.724 114 K HN 0.582 nan 8.250 nan 0.000 0.446 115 V N -1.057 118.773 119.914 -0.139 0.000 2.332 115 V HA -0.238 3.883 4.120 0.000 0.000 0.248 115 V C 1.963 177.993 176.094 -0.106 0.000 1.055 115 V CA 1.534 63.721 62.300 -0.188 0.000 1.038 115 V CB -1.111 30.510 31.823 -0.337 0.000 0.651 115 V HN 0.147 nan 8.190 nan 0.000 0.450 116 F N 1.187 121.136 119.950 -0.001 0.000 2.293 116 F HA 0.063 4.590 4.527 0.000 0.000 0.300 116 F C 2.703 178.513 175.800 0.017 0.000 1.086 116 F CA 0.918 58.922 58.000 0.008 0.000 1.375 116 F CB -0.364 38.647 39.000 0.019 0.000 1.045 116 F HN 0.253 nan 8.300 nan 0.000 0.516 117 A N 0.837 123.775 122.820 0.197 0.000 1.873 117 A HA -0.136 4.184 4.320 0.000 0.000 0.215 117 A C 2.118 179.745 177.584 0.072 0.000 1.186 117 A CA 1.288 53.434 52.037 0.181 0.000 0.616 117 A CB -0.961 18.136 19.000 0.163 0.000 0.823 117 A HN 0.351 nan 8.150 nan 0.000 0.442 118 I N -0.357 120.221 120.570 0.013 0.000 2.194 118 I HA -0.349 3.821 4.170 0.000 0.000 0.246 118 I C 2.834 178.898 176.117 -0.087 0.000 1.093 118 I CA 2.023 63.285 61.300 -0.064 0.000 1.355 118 I CB -0.412 37.549 38.000 -0.065 0.000 1.046 118 I HN 0.572 nan 8.210 nan 0.000 0.413 119 Q N 0.984 120.776 119.800 -0.013 0.000 2.079 119 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 119 Q C 2.159 178.112 176.000 -0.079 0.000 0.974 119 Q CA 1.562 57.359 55.803 -0.010 0.000 0.840 119 Q CB -0.001 28.804 28.738 0.111 0.000 0.898 119 Q HN 0.481 nan 8.270 nan 0.000 0.430 120 E N -0.740 119.433 120.200 -0.045 0.000 2.051 120 E HA -0.177 4.173 4.350 0.000 0.000 0.192 120 E C 1.836 178.282 176.600 -0.257 0.000 0.991 120 E CA 1.109 57.466 56.400 -0.073 0.000 0.799 120 E CB -0.277 29.507 29.700 0.141 0.000 0.748 120 E HN 0.547 nan 8.360 nan 0.000 0.449 121 G N 0.835 109.292 108.800 -0.573 0.000 2.459 121 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 121 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 121 G C 1.668 176.315 174.900 -0.422 0.000 1.183 121 G CA 1.227 45.757 45.100 -0.952 0.000 0.776 121 G HN 0.422 nan 8.290 nan 0.000 0.552 122 A N 0.726 123.380 122.820 -0.278 0.000 1.917 122 A HA -0.067 4.253 4.320 0.000 0.000 0.219 122 A C 2.437 179.933 177.584 -0.146 0.000 1.182 122 A CA 1.603 53.536 52.037 -0.173 0.000 0.633 122 A CB -0.405 18.521 19.000 -0.122 0.000 0.819 122 A HN 0.426 nan 8.150 nan 0.000 0.448 123 I N -0.261 120.211 120.570 -0.163 0.000 2.142 123 I HA -0.230 3.940 4.170 0.000 0.000 0.240 123 I C 1.751 177.793 176.117 -0.124 0.000 1.078 123 I CA 1.546 62.755 61.300 -0.152 0.000 1.343 123 I CB -0.562 37.292 38.000 -0.244 0.000 1.046 123 I HN 0.239 nan 8.210 nan 0.000 0.405 124 D N 1.165 121.487 120.400 -0.130 0.000 2.265 124 D HA -0.132 4.508 4.640 0.000 0.000 0.208 124 D C 2.079 178.342 176.300 -0.062 0.000 0.977 124 D CA 1.302 55.259 54.000 -0.073 0.000 0.871 124 D CB -0.027 40.773 40.800 0.001 0.000 0.925 124 D HN 0.373 nan 8.370 nan 0.000 0.485 125 A N -0.246 122.519 122.820 -0.091 0.000 2.168 125 A HA 0.295 4.615 4.320 0.000 0.000 0.215 125 A C 1.824 179.375 177.584 -0.054 0.000 1.152 125 A CA 1.386 53.380 52.037 -0.073 0.000 0.716 125 A CB -0.030 18.914 19.000 -0.093 0.000 0.794 125 A HN 0.287 nan 8.150 nan 0.000 0.465 126 G N -2.556 106.211 108.800 -0.054 0.000 2.175 126 G HA2 -0.101 3.859 3.960 0.000 0.000 0.182 126 G HA3 -0.101 3.859 3.960 0.000 0.000 0.182 126 G C -0.193 174.686 174.900 -0.035 0.000 1.003 126 G CA 0.014 45.091 45.100 -0.038 0.000 0.666 126 G HN 0.419 nan 8.290 nan 0.000 0.506 127 L N 2.219 123.414 121.223 -0.046 0.000 2.292 127 L HA 0.501 4.842 4.340 0.000 0.000 0.284 127 L C -0.127 176.727 176.870 -0.027 0.000 1.065 127 L CA -0.687 54.131 54.840 -0.036 0.000 0.806 127 L CB 1.148 43.180 42.059 -0.044 0.000 1.175 127 L HN 0.118 nan 8.230 nan 0.000 0.431 128 D N 5.959 126.355 120.400 -0.007 0.000 2.352 128 D HA 0.305 4.946 4.640 0.000 0.000 0.245 128 D C -0.569 175.751 176.300 0.033 0.000 1.224 128 D CA 0.293 54.303 54.000 0.017 0.000 0.879 128 D CB 0.581 41.391 40.800 0.017 0.000 1.057 128 D HN 0.327 nan 8.370 nan 0.000 0.491 129 I N 3.931 124.543 120.570 0.069 0.000 2.499 129 I HA 0.206 4.377 4.170 0.000 0.000 0.288 129 I C -2.400 173.834 176.117 0.195 0.000 1.048 129 I CA -2.232 59.123 61.300 0.091 0.000 1.062 129 I CB 2.481 40.514 38.000 0.054 0.000 1.238 129 I HN -0.032 nan 8.210 nan 0.000 0.426 130 P HA 0.051 nan 4.420 nan 0.000 0.262 130 P C -1.048 176.318 177.300 0.110 0.000 1.199 130 P CA 0.621 63.758 63.100 0.061 0.000 0.763 130 P CB 0.137 31.850 31.700 0.022 0.000 0.790 131 H N 1.537 120.598 119.070 -0.014 0.000 2.947 131 H HA 0.509 5.065 4.556 0.000 0.000 0.290 131 H C -1.420 173.872 175.328 -0.061 0.000 1.430 131 H CA -0.895 55.136 56.048 -0.029 0.000 1.189 131 H CB 1.454 31.199 29.762 -0.028 0.000 1.875 131 H HN 0.195 nan 8.280 nan 0.000 0.568 132 N N 0.742 119.422 118.700 -0.033 0.000 2.577 132 N HA 0.054 4.794 4.740 0.000 0.000 0.275 132 N C -0.221 175.265 175.510 -0.040 0.000 1.091 132 N CA -0.252 52.733 53.050 -0.108 0.000 0.843 132 N CB 1.347 39.753 38.487 -0.135 0.000 1.295 132 N HN 0.541 nan 8.380 nan 0.000 0.530 133 D N 1.465 121.895 120.400 0.050 0.000 2.157 133 D HA -0.244 4.396 4.640 0.000 0.000 0.191 133 D C 0.382 176.663 176.300 -0.033 0.000 1.004 133 D CA 1.861 55.888 54.000 0.044 0.000 0.854 133 D CB 0.145 40.972 40.800 0.045 0.000 0.936 133 D HN 0.763 nan 8.370 nan 0.000 0.446 134 D N -0.343 120.023 120.400 -0.057 0.000 2.344 134 D HA -0.015 4.625 4.640 0.000 0.000 0.242 134 D C 1.083 177.322 176.300 -0.102 0.000 1.159 134 D CA -0.046 53.917 54.000 -0.061 0.000 0.859 134 D CB 0.372 41.146 40.800 -0.044 0.000 0.925 134 D HN 0.052 nan 8.370 nan 0.000 0.510 135 V N -0.169 119.630 119.914 -0.192 0.000 3.528 135 V HA 0.265 4.385 4.120 0.000 0.000 0.294 135 V C 0.167 176.056 176.094 -0.341 0.000 1.404 135 V CA -0.145 61.963 62.300 -0.319 0.000 1.065 135 V CB -0.090 31.389 31.823 -0.573 0.000 0.904 135 V HN 0.208 nan 8.190 nan 0.000 0.435 136 L N 0.820 121.931 121.223 -0.187 0.000 2.416 136 L HA 0.726 5.066 4.340 0.000 0.000 0.262 136 L C 0.756 177.645 176.870 0.032 0.000 1.093 136 L CA -0.140 54.675 54.840 -0.041 0.000 0.801 136 L CB 0.869 42.930 42.059 0.004 0.000 1.191 136 L HN 0.157 nan 8.230 nan 0.000 0.459 137 A N 0.466 123.338 122.820 0.088 0.000 2.346 137 A HA 0.135 4.455 4.320 0.000 0.000 0.252 137 A C 0.207 177.854 177.584 0.104 0.000 1.089 137 A CA -0.385 51.694 52.037 0.069 0.000 0.797 137 A CB 0.094 19.122 19.000 0.047 0.000 1.047 137 A HN 0.847 nan 8.150 nan 0.000 0.494 138 D N 0.289 120.742 120.400 0.089 0.000 3.085 138 D HA -0.075 4.565 4.640 0.000 0.000 0.243 138 D C 0.904 177.359 176.300 0.258 0.000 1.232 138 D CA -0.252 53.831 54.000 0.137 0.000 0.913 138 D CB -0.555 40.298 40.800 0.088 0.000 1.108 138 D HN 0.816 nan 8.370 nan 0.000 0.468 139 W N 0.434 121.736 121.300 0.004 0.000 1.057 139 W HA -0.474 4.186 4.660 0.000 0.000 0.236 139 W C 0.964 177.472 176.519 -0.019 0.000 1.121 139 W CA 1.672 59.019 57.345 0.004 0.000 1.246 139 W CB -0.971 28.503 29.460 0.024 0.000 1.690 139 W HN 0.238 nan 8.180 nan 0.000 0.534 140 Q N 0.213 120.000 119.800 -0.022 0.000 2.050 140 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 140 Q C 2.064 177.972 176.000 -0.152 0.000 0.980 140 Q CA 2.217 57.919 55.803 -0.168 0.000 0.840 140 Q CB -0.829 27.886 28.738 -0.038 0.000 0.898 140 Q HN 0.594 nan 8.270 nan 0.000 0.424 141 R N 0.139 120.600 120.500 -0.065 0.000 2.152 141 R HA -0.090 4.250 4.340 0.000 0.000 0.232 141 R C 1.831 178.057 176.300 -0.123 0.000 1.117 141 R CA 1.513 57.577 56.100 -0.060 0.000 0.981 141 R CB 0.067 30.239 30.300 -0.213 0.000 0.870 141 R HN 0.195 nan 8.270 nan 0.000 0.451 142 T N 0.201 114.636 114.554 -0.197 0.000 2.821 142 T HA -0.051 4.299 4.350 0.000 0.000 0.267 142 T C 1.704 175.870 174.700 -0.890 0.000 1.046 142 T CA 1.102 63.016 62.100 -0.310 0.000 1.139 142 T CB -0.099 68.723 68.868 -0.077 0.000 0.871 142 T HN 0.345 nan 8.240 nan 0.000 0.454 143 R N 0.380 120.283 120.500 -0.995 0.000 2.115 143 R HA 0.112 4.452 4.340 0.000 0.000 0.230 143 R C 1.612 177.498 176.300 -0.691 0.000 1.111 143 R CA 0.974 56.323 56.100 -1.251 0.000 0.976 143 R CB -0.032 29.903 30.300 -0.609 0.000 0.870 143 R HN 0.494 nan 8.270 nan 0.000 0.445 144 G N -1.261 107.353 108.800 -0.310 0.000 2.181 144 G HA2 -0.160 3.800 3.960 0.000 0.000 0.152 144 G HA3 -0.160 3.800 3.960 0.000 0.000 0.152 144 G C 0.523 175.329 174.900 -0.157 0.000 1.026 144 G CA 0.015 45.024 45.100 -0.152 0.000 0.699 144 G HN 0.383 nan 8.290 nan 0.000 0.497 145 A N 0.529 123.323 122.820 -0.043 0.000 1.970 145 A HA 0.122 4.442 4.320 0.000 0.000 0.216 145 A C 2.056 179.635 177.584 -0.008 0.000 1.170 145 A CA 2.043 54.058 52.037 -0.036 0.000 0.645 145 A CB -0.641 18.346 19.000 -0.022 0.000 0.816 145 A HN 1.171 nan 8.150 nan 0.000 0.447 146 H N -0.749 118.293 119.070 -0.046 0.000 2.456 146 H HA -0.005 4.551 4.556 0.000 0.000 0.296 146 H C 1.832 177.173 175.328 0.022 0.000 1.079 146 H CA 1.407 57.443 56.048 -0.020 0.000 1.322 146 H CB -0.647 29.092 29.762 -0.038 0.000 1.388 146 H HN 0.504 nan 8.280 nan 0.000 0.538 147 I N 0.599 120.856 120.570 -0.523 0.000 2.585 147 I HA -0.006 4.164 4.170 0.000 0.000 0.254 147 I C 2.580 178.631 176.117 -0.108 0.000 1.129 147 I CA 0.845 61.981 61.300 -0.272 0.000 1.455 147 I CB -0.287 37.510 38.000 -0.338 0.000 1.111 147 I HN 0.263 nan 8.210 nan 0.000 0.433 148 A N 0.691 123.425 122.820 -0.143 0.000 1.865 148 A HA -0.259 4.061 4.320 0.000 0.000 0.217 148 A C 2.115 179.654 177.584 -0.075 0.000 1.191 148 A CA 1.948 53.910 52.037 -0.126 0.000 0.623 148 A CB -0.795 18.141 19.000 -0.108 0.000 0.826 148 A HN 0.519 nan 8.150 nan 0.000 0.444 149 E N -1.738 118.445 120.200 -0.027 0.000 2.160 149 E HA -0.226 4.124 4.350 0.000 0.000 0.195 149 E C 1.827 178.461 176.600 0.057 0.000 0.991 149 E CA 1.400 57.805 56.400 0.009 0.000 0.810 149 E CB -0.288 29.431 29.700 0.033 0.000 0.742 149 E HN 0.766 nan 8.360 nan 0.000 0.466 150 Y N 1.798 122.056 120.300 -0.071 0.000 2.352 150 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 150 Y C 1.809 177.669 175.900 -0.067 0.000 1.136 150 Y CA 1.283 59.350 58.100 -0.054 0.000 1.227 150 Y CB 0.008 38.438 38.460 -0.050 0.000 0.991 150 Y HN -0.044 nan 8.280 nan 0.000 0.545 151 D N -0.433 119.859 120.400 -0.180 0.000 2.347 151 D HA -0.111 4.529 4.640 0.000 0.000 0.213 151 D C 1.400 177.581 176.300 -0.198 0.000 0.985 151 D CA 0.451 54.286 54.000 -0.275 0.000 0.879 151 D CB 0.230 40.874 40.800 -0.261 0.000 0.919 151 D HN 0.365 nan 8.370 nan 0.000 0.526 152 E N 0.510 120.632 120.200 -0.130 0.000 2.150 152 E HA -0.076 4.274 4.350 0.000 0.000 0.193 152 E C 1.056 177.599 176.600 -0.094 0.000 0.985 152 E CA 0.770 57.114 56.400 -0.093 0.000 0.814 152 E CB -0.030 29.639 29.700 -0.053 0.000 0.752 152 E HN 0.368 nan 8.360 nan 0.000 0.466 153 Q N 0.325 120.059 119.800 -0.110 0.000 2.292 153 Q HA 0.051 4.391 4.340 0.000 0.000 0.247 153 Q C 0.640 176.544 176.000 -0.161 0.000 0.911 153 Q CA -0.478 55.264 55.803 -0.102 0.000 0.948 153 Q CB 0.071 28.772 28.738 -0.062 0.000 1.093 153 Q HN 0.175 nan 8.270 nan 0.000 0.428 154 L N 1.274 122.404 121.223 -0.156 0.000 1.995 154 L HA -0.281 4.059 4.340 0.000 0.000 0.241 154 L C 1.483 178.283 176.870 -0.117 0.000 1.004 154 L CA 2.669 57.416 54.840 -0.155 0.000 1.347 154 L CB -0.208 41.776 42.059 -0.126 0.000 1.174 154 L HN 0.634 nan 8.230 nan 0.000 0.570 155 E N -2.378 117.770 120.200 -0.087 0.000 4.380 155 E HA -0.216 4.134 4.350 0.000 0.000 0.319 155 E C -0.445 176.120 176.600 -0.059 0.000 0.642 155 E CA 1.081 57.444 56.400 -0.063 0.000 1.849 155 E CB -0.952 28.715 29.700 -0.055 0.000 1.830 155 E HN 0.712 nan 8.360 nan 0.000 0.473 156 E N 0.378 120.534 120.200 -0.075 0.000 2.343 156 E HA 0.323 4.673 4.350 0.000 0.000 0.286 156 E C -2.822 173.733 176.600 -0.076 0.000 0.915 156 E CA -1.806 54.558 56.400 -0.060 0.000 0.784 156 E CB 1.980 31.652 29.700 -0.045 0.000 1.251 156 E HN -0.058 nan 8.360 nan 0.000 0.407 157 P HA -0.108 nan 4.420 nan 0.000 0.260 157 P C 0.379 177.666 177.300 -0.022 0.000 1.172 157 P CA -0.030 63.039 63.100 -0.053 0.000 0.760 157 P CB 0.472 32.163 31.700 -0.015 0.000 0.773 158 L N 4.548 125.734 121.223 -0.063 0.000 2.201 158 L HA -0.040 4.300 4.340 0.000 0.000 0.212 158 L C 0.188 177.256 176.870 0.329 0.000 1.105 158 L CA 1.697 56.552 54.840 0.026 0.000 0.775 158 L CB -0.706 41.294 42.059 -0.098 0.000 0.913 158 L HN 0.254 nan 8.230 nan 0.000 0.440 159 Y N -0.295 120.001 120.300 -0.007 0.000 2.342 159 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 159 Y C 0.563 176.475 175.900 0.020 0.000 0.965 159 Y CA -1.733 56.385 58.100 0.031 0.000 1.159 159 Y CB 0.943 39.446 38.460 0.072 0.000 1.157 159 Y HN -0.118 nan 8.280 nan 0.000 0.486 160 S N 3.288 119.067 115.700 0.132 0.000 2.519 160 S HA 0.377 4.847 4.470 0.000 0.000 0.320 160 S C 1.228 175.868 174.600 0.068 0.000 1.179 160 S CA 0.743 58.986 58.200 0.071 0.000 1.173 160 S CB -0.875 62.346 63.200 0.034 0.000 1.224 160 S HN 1.111 nan 8.310 nan 0.000 0.542 161 G N 5.411 114.257 108.800 0.076 0.000 5.431 161 G HA2 -0.413 3.547 3.960 0.000 0.000 0.322 161 G HA3 -0.413 3.547 3.960 0.000 0.000 0.322 161 G C 0.377 175.348 174.900 0.118 0.000 1.370 161 G CA 0.607 45.749 45.100 0.070 0.000 0.963 161 G HN 0.780 nan 8.290 nan 0.000 0.797 162 D N 0.153 120.621 120.400 0.115 0.000 3.577 162 D HA -0.073 4.567 4.640 0.000 0.000 0.166 162 D C 0.869 177.344 176.300 0.292 0.000 1.039 162 D CA 2.809 56.914 54.000 0.175 0.000 0.860 162 D CB -0.665 40.274 40.800 0.232 0.000 0.456 162 D HN 1.353 nan 8.370 nan 0.000 0.418 163 F N -0.442 119.569 119.950 0.102 0.000 2.538 163 F HA 0.481 5.008 4.527 0.000 0.000 0.325 163 F C -0.000 175.844 175.800 0.073 0.000 1.066 163 F CA -0.694 57.342 58.000 0.061 0.000 0.946 163 F CB 1.624 40.640 39.000 0.026 0.000 1.199 163 F HN 0.704 nan 8.300 nan 0.000 0.473 164 D N 1.388 121.629 120.400 -0.265 0.000 4.837 164 D HA -0.199 4.441 4.640 0.000 0.000 0.312 164 D C -0.193 175.953 176.300 -0.256 0.000 2.492 164 D CA 1.311 55.076 54.000 -0.390 0.000 1.081 164 D CB -1.106 39.244 40.800 -0.751 0.000 1.164 164 D HN 1.073 nan 8.370 nan 0.000 1.327 165 A N -1.277 121.385 122.820 -0.263 0.000 1.933 165 A HA 0.686 5.006 4.320 0.000 0.000 0.198 165 A C 1.831 179.258 177.584 -0.262 0.000 1.617 165 A CA 1.051 52.966 52.037 -0.203 0.000 1.039 165 A CB -0.320 18.598 19.000 -0.137 0.000 1.066 165 A HN 1.446 nan 8.150 nan 0.000 0.484 166 A N 0.335 122.996 122.820 -0.265 0.000 2.379 166 A HA 0.446 4.766 4.320 0.000 0.000 0.236 166 A C -0.138 177.259 177.584 -0.313 0.000 1.272 166 A CA 0.408 52.295 52.037 -0.250 0.000 0.886 166 A CB -0.385 18.507 19.000 -0.180 0.000 0.962 166 A HN 0.454 nan 8.150 nan 0.000 0.504 167 D N -1.740 118.387 120.400 -0.455 0.000 10.226 167 D HA -0.176 4.464 4.640 0.000 0.000 0.359 167 D C -0.586 175.511 176.300 -0.339 0.000 2.990 167 D CA 1.190 54.874 54.000 -0.527 0.000 2.347 167 D CB -0.436 40.072 40.800 -0.487 0.000 1.140 167 D HN 0.288 nan 8.370 nan 0.000 1.059 168 L N 0.471 121.578 121.223 -0.194 0.000 2.568 168 L HA 0.230 4.570 4.340 0.000 0.000 0.262 168 L C -1.948 175.005 176.870 0.138 0.000 0.980 168 L CA -1.443 53.382 54.840 -0.024 0.000 0.882 168 L CB 2.367 44.416 42.059 -0.017 0.000 1.198 168 L HN 0.106 nan 8.230 nan 0.000 0.425 169 P HA -0.042 nan 4.420 nan 0.000 0.233 169 P C 0.789 178.216 177.300 0.211 0.000 1.167 169 P CA 0.697 63.864 63.100 0.111 0.000 0.770 169 P CB 0.505 32.199 31.700 -0.010 0.000 0.837 170 E N -1.708 118.590 120.200 0.164 0.000 2.072 170 E HA -0.183 4.167 4.350 0.000 0.000 0.190 170 E C 1.866 178.623 176.600 0.261 0.000 0.982 170 E CA 0.971 57.467 56.400 0.160 0.000 0.803 170 E CB -1.050 28.703 29.700 0.087 0.000 0.755 170 E HN 0.463 nan 8.360 nan 0.000 0.453 171 H N -1.269 117.909 119.070 0.180 0.000 2.460 171 H HA -0.196 4.360 4.556 0.000 0.000 0.297 171 H C 1.783 177.333 175.328 0.371 0.000 1.103 171 H CA 0.983 57.162 56.048 0.218 0.000 1.292 171 H CB -0.021 29.860 29.762 0.197 0.000 1.376 171 H HN 0.212 nan 8.280 nan 0.000 0.531 172 F N 1.750 121.909 119.950 0.348 0.000 2.084 172 F HA -0.201 4.327 4.527 0.000 0.000 0.296 172 F C 2.031 177.934 175.800 0.171 0.000 1.111 172 F CA 1.753 59.924 58.000 0.285 0.000 1.224 172 F CB -0.511 38.554 39.000 0.109 0.000 0.991 172 F HN 0.172 nan 8.300 nan 0.000 0.471 173 D N 0.532 120.931 120.400 -0.002 0.000 2.104 173 D HA -0.223 4.417 4.640 0.000 0.000 0.194 173 D C 2.023 178.303 176.300 -0.033 0.000 0.994 173 D CA 1.962 55.893 54.000 -0.115 0.000 0.830 173 D CB -0.596 40.223 40.800 0.032 0.000 0.959 173 D HN 0.529 nan 8.370 nan 0.000 0.452 174 E N 0.298 120.555 120.200 0.095 0.000 2.130 174 E HA -0.190 4.160 4.350 0.000 0.000 0.196 174 E C 2.139 178.818 176.600 0.131 0.000 0.998 174 E CA 0.505 56.980 56.400 0.126 0.000 0.806 174 E CB -0.075 29.735 29.700 0.183 0.000 0.738 174 E HN 0.124 nan 8.360 nan 0.000 0.459 175 L N 1.144 122.466 121.223 0.164 0.000 2.023 175 L HA -0.093 4.247 4.340 0.000 0.000 0.205 175 L C 2.486 179.347 176.870 -0.015 0.000 1.073 175 L CA 1.654 56.578 54.840 0.141 0.000 0.745 175 L CB -0.392 41.811 42.059 0.240 0.000 0.900 175 L HN -0.078 nan 8.230 nan 0.000 0.435 176 R N -0.359 120.035 120.500 -0.177 0.000 2.096 176 R HA -0.274 4.066 4.340 0.000 0.000 0.240 176 R C 2.221 178.489 176.300 -0.054 0.000 1.139 176 R CA 1.944 57.943 56.100 -0.169 0.000 0.952 176 R CB -0.425 29.672 30.300 -0.339 0.000 0.854 176 R HN 0.457 nan 8.270 nan 0.000 0.436 177 E N 0.094 120.272 120.200 -0.037 0.000 2.086 177 E HA -0.189 4.161 4.350 0.000 0.000 0.200 177 E C 1.683 178.300 176.600 0.027 0.000 1.012 177 E CA 2.700 59.105 56.400 0.010 0.000 0.812 177 E CB -0.500 29.216 29.700 0.026 0.000 0.743 177 E HN 0.437 nan 8.360 nan 0.000 0.453 178 T N 0.957 115.538 114.554 0.045 0.000 2.684 178 T HA -0.133 4.217 4.350 0.000 0.000 0.267 178 T C 1.825 176.554 174.700 0.050 0.000 1.036 178 T CA 1.593 63.736 62.100 0.072 0.000 1.148 178 T CB -0.348 68.595 68.868 0.125 0.000 0.863 178 T HN 0.164 nan 8.240 nan 0.000 0.436 179 L N 0.565 121.788 121.223 0.001 0.000 2.353 179 L HA 0.061 4.401 4.340 0.000 0.000 0.220 179 L C 1.524 178.378 176.870 -0.026 0.000 1.133 179 L CA 0.682 55.489 54.840 -0.056 0.000 0.798 179 L CB -0.591 41.395 42.059 -0.122 0.000 0.922 179 L HN 0.264 nan 8.230 nan 0.000 0.445 180 L N 1.119 122.341 121.223 -0.001 0.000 2.779 180 L HA 0.127 4.467 4.340 0.000 0.000 0.239 180 L C -0.512 176.366 176.870 0.013 0.000 1.245 180 L CA -0.010 54.833 54.840 0.005 0.000 1.064 180 L CB -0.765 41.302 42.059 0.013 0.000 1.350 180 L HN 0.350 nan 8.230 nan 0.000 0.455 181 D N -1.935 118.476 120.400 0.019 0.000 2.266 181 D HA 0.214 4.854 4.640 0.000 0.000 0.174 181 D C 0.166 176.490 176.300 0.040 0.000 1.096 181 D CA 0.210 54.225 54.000 0.026 0.000 0.853 181 D CB 0.309 41.125 40.800 0.026 0.000 3.128 181 D HN 0.127 nan 8.370 nan 0.000 0.484 182 G N 3.458 112.281 108.800 0.037 0.000 2.536 182 G HA2 -0.130 3.830 3.960 0.000 0.000 0.280 182 G HA3 -0.130 3.830 3.960 0.000 0.000 0.280 182 G C -0.101 174.841 174.900 0.071 0.000 1.152 182 G CA 1.777 46.905 45.100 0.047 0.000 0.970 182 G HN 1.978 nan 8.290 nan 0.000 0.549 183 D N -0.359 120.093 120.400 0.087 0.000 10.575 183 D HA -0.165 4.475 4.640 0.000 0.000 0.337 183 D C 0.251 176.630 176.300 0.132 0.000 2.878 183 D CA 0.992 55.069 54.000 0.129 0.000 2.474 183 D CB -0.538 40.403 40.800 0.235 0.000 1.058 183 D HN 1.056 nan 8.370 nan 0.000 0.869 184 I N 1.145 121.781 120.570 0.110 0.000 2.938 184 I HA -0.016 4.154 4.170 0.000 0.000 0.285 184 I C 1.689 177.900 176.117 0.156 0.000 1.182 184 I CA 0.460 61.810 61.300 0.085 0.000 1.388 184 I CB -0.527 37.483 38.000 0.018 0.000 1.390 184 I HN 0.794 nan 8.210 nan 0.000 0.600 185 E N 1.890 122.156 120.200 0.109 0.000 2.513 185 E HA -0.206 4.144 4.350 0.000 0.000 0.257 185 E C -0.970 175.702 176.600 0.119 0.000 1.098 185 E CA 0.258 56.731 56.400 0.122 0.000 0.752 185 E CB -0.821 28.979 29.700 0.168 0.000 1.324 185 E HN 0.417 nan 8.360 nan 0.000 0.403 186 L N 0.000 121.273 121.223 0.084 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.865 54.840 0.042 0.000 0.813 186 L CB 0.000 42.079 42.059 0.033 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502