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 3dvn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNVK TGLIHWVRQA PGKGLEWVAY DATA SEQUENCE ISPYYGSTSY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcAREY DATA SEQUENCE YRWYTAIDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP K 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.517 176.600 -0.138 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 4.112 123.839 119.914 -0.311 0.000 2.383 2 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 2 V C -0.133 175.705 176.094 -0.427 0.000 1.036 2 V CA -0.405 61.556 62.300 -0.564 0.000 0.889 2 V CB 1.275 32.293 31.823 -1.341 0.000 0.985 2 V HN 0.496 nan 8.190 nan 0.000 0.459 3 Q N 4.210 123.872 119.800 -0.230 0.000 2.375 3 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 3 Q C -1.645 174.314 176.000 -0.069 0.000 1.074 3 Q CA -0.838 54.907 55.803 -0.096 0.000 0.808 3 Q CB 3.173 31.887 28.738 -0.040 0.000 1.327 3 Q HN 0.519 nan 8.270 nan 0.000 0.441 4 L N 1.563 122.773 121.223 -0.023 0.000 2.381 4 L HA 0.471 4.811 4.340 -0.000 0.000 0.274 4 L C -0.927 175.954 176.870 0.020 0.000 0.988 4 L CA -0.551 54.278 54.840 -0.018 0.000 0.824 4 L CB 2.262 44.293 42.059 -0.047 0.000 1.263 4 L HN 0.345 nan 8.230 nan 0.000 0.410 5 V N 3.743 123.667 119.914 0.017 0.000 2.325 5 V HA 0.331 4.451 4.120 -0.000 0.000 0.280 5 V C -0.302 175.829 176.094 0.061 0.000 1.016 5 V CA -0.799 61.528 62.300 0.044 0.000 0.818 5 V CB 1.341 33.186 31.823 0.037 0.000 1.019 5 V HN 0.714 nan 8.190 nan 0.000 0.434 6 E N 3.707 123.968 120.200 0.101 0.000 2.129 6 E HA 0.409 4.759 4.350 -0.000 0.000 0.283 6 E C -0.226 176.469 176.600 0.158 0.000 1.080 6 E CA -0.183 56.329 56.400 0.186 0.000 0.867 6 E CB 1.394 31.279 29.700 0.309 0.000 1.056 6 E HN 0.551 nan 8.360 nan 0.000 0.404 7 S N 1.184 116.967 115.700 0.138 0.000 2.759 7 S HA 0.767 5.237 4.470 -0.000 0.000 0.310 7 S C 0.828 175.469 174.600 0.068 0.000 1.123 7 S CA -0.568 57.684 58.200 0.087 0.000 0.959 7 S CB 1.508 64.746 63.200 0.064 0.000 1.172 7 S HN 0.976 nan 8.310 nan 0.000 0.539 8 G N -0.750 108.070 108.800 0.035 0.000 2.132 8 G HA2 0.058 4.018 3.960 -0.000 0.000 0.228 8 G HA3 0.058 4.018 3.960 -0.000 0.000 0.228 8 G C 0.284 175.165 174.900 -0.032 0.000 1.000 8 G CA -0.298 44.805 45.100 0.005 0.000 0.693 8 G HN 1.241 nan 8.290 nan 0.000 0.515 9 G N -0.913 107.876 108.800 -0.018 0.000 2.389 9 G HA2 0.934 4.894 3.960 -0.000 0.000 0.317 9 G HA3 0.934 4.894 3.960 -0.000 0.000 0.317 9 G C 0.423 175.309 174.900 -0.024 0.000 1.137 9 G CA 0.328 45.407 45.100 -0.034 0.000 0.870 9 G HN 1.525 nan 8.290 nan 0.000 0.496 10 G N -0.421 108.363 108.800 -0.027 0.000 2.364 10 G HA2 0.409 4.369 3.960 -0.000 0.000 0.286 10 G HA3 0.409 4.369 3.960 -0.000 0.000 0.286 10 G C -1.453 173.450 174.900 0.005 0.000 1.241 10 G CA -0.892 44.201 45.100 -0.012 0.000 0.887 10 G HN 0.792 nan 8.290 nan 0.000 0.484 11 L N 0.743 121.983 121.223 0.028 0.000 2.326 11 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 11 L C -0.092 176.816 176.870 0.063 0.000 1.092 11 L CA -0.685 54.201 54.840 0.077 0.000 0.810 11 L CB 1.325 43.461 42.059 0.128 0.000 1.153 11 L HN 0.674 nan 8.230 nan 0.000 0.439 12 V N 1.236 121.197 119.914 0.078 0.000 2.932 12 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 12 V C -0.720 175.412 176.094 0.064 0.000 1.147 12 V CA -1.135 61.193 62.300 0.047 0.000 0.951 12 V CB 1.586 33.411 31.823 0.003 0.000 1.031 12 V HN 0.646 nan 8.190 nan 0.000 0.426 13 Q N 2.014 121.838 119.800 0.040 0.000 2.394 13 Q HA 0.387 4.726 4.340 -0.000 0.000 0.248 13 Q C -2.509 173.507 176.000 0.026 0.000 0.992 13 Q CA -1.462 54.359 55.803 0.029 0.000 0.888 13 Q CB 1.257 30.002 28.738 0.011 0.000 1.257 13 Q HN 0.580 nan 8.270 nan 0.000 0.462 14 P HA 0.075 nan 4.420 nan 0.000 0.271 14 P C 0.502 177.811 177.300 0.014 0.000 1.220 14 P CA 0.668 63.783 63.100 0.025 0.000 0.768 14 P CB 0.552 32.263 31.700 0.018 0.000 0.848 15 G N 1.852 110.663 108.800 0.018 0.000 2.258 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.233 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.233 15 G C 0.675 175.576 174.900 0.002 0.000 1.006 15 G CA -0.069 45.036 45.100 0.009 0.000 0.620 15 G HN 0.868 nan 8.290 nan 0.000 0.511 16 G N -0.054 108.746 108.800 0.001 0.000 2.570 16 G HA2 0.670 4.630 3.960 -0.000 0.000 0.276 16 G HA3 0.670 4.630 3.960 -0.000 0.000 0.276 16 G C 0.306 175.189 174.900 -0.028 0.000 1.346 16 G CA 1.162 46.254 45.100 -0.013 0.000 1.034 16 G HN 1.870 nan 8.290 nan 0.000 0.512 17 S N -1.861 113.809 115.700 -0.051 0.000 2.550 17 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 17 S C -1.190 173.340 174.600 -0.117 0.000 1.145 17 S CA -0.841 57.303 58.200 -0.093 0.000 0.852 17 S CB 1.837 64.982 63.200 -0.091 0.000 1.119 17 S HN 0.689 nan 8.310 nan 0.000 0.465 18 L N 0.982 122.096 121.223 -0.182 0.000 2.424 18 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 18 L C -0.972 175.752 176.870 -0.244 0.000 0.995 18 L CA -0.733 53.992 54.840 -0.192 0.000 0.821 18 L CB 2.456 44.389 42.059 -0.211 0.000 1.383 18 L HN 0.970 nan 8.230 nan 0.000 0.410 19 R N 3.252 123.641 120.500 -0.185 0.000 2.320 19 R HA 0.535 4.875 4.340 -0.000 0.000 0.319 19 R C -1.689 174.532 176.300 -0.133 0.000 0.969 19 R CA -0.650 55.350 56.100 -0.166 0.000 0.857 19 R CB 0.942 31.182 30.300 -0.100 0.000 1.160 19 R HN 0.406 nan 8.270 nan 0.000 0.491 20 L N 2.289 123.371 121.223 -0.236 0.000 2.395 20 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 20 L C -0.096 176.781 176.870 0.012 0.000 1.133 20 L CA 0.291 55.011 54.840 -0.200 0.000 0.812 20 L CB 1.880 43.622 42.059 -0.529 0.000 1.125 20 L HN 0.598 nan 8.230 nan 0.000 0.452 21 S N 0.199 115.978 115.700 0.132 0.000 2.521 21 S HA 0.458 4.928 4.470 -0.000 0.000 0.295 21 S C -1.116 173.615 174.600 0.219 0.000 1.098 21 S CA -0.632 57.649 58.200 0.134 0.000 0.999 21 S CB 1.668 64.931 63.200 0.105 0.000 1.034 21 S HN 0.682 nan 8.310 nan 0.000 0.483 22 c N 3.727 122.408 118.600 0.135 0.000 2.281 22 c HA 0.810 5.380 4.570 -0.000 0.000 0.323 22 c C 0.262 174.308 174.090 -0.074 0.000 1.270 22 c CA -0.417 55.933 56.329 0.034 0.000 1.559 22 c CB -1.223 41.199 42.510 -0.147 0.000 2.239 22 c HN 0.939 nan 8.230 nan 0.000 0.488 23 A N 5.214 128.014 122.820 -0.033 0.000 2.256 23 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 23 A C 0.116 177.692 177.584 -0.013 0.000 1.318 23 A CA -0.100 51.919 52.037 -0.030 0.000 0.894 23 A CB 0.421 19.418 19.000 -0.005 0.000 1.165 23 A HN 1.514 nan 8.150 nan 0.000 0.525 24 A N 2.574 125.392 122.820 -0.002 0.000 2.312 24 A HA 0.822 5.142 4.320 -0.000 0.000 0.326 24 A C 0.355 177.961 177.584 0.038 0.000 1.172 24 A CA 0.046 52.102 52.037 0.032 0.000 0.821 24 A CB 0.686 19.755 19.000 0.115 0.000 1.166 24 A HN 1.752 nan 8.150 nan 0.000 0.493 25 S N 0.241 115.957 115.700 0.028 0.000 2.599 25 S HA 0.714 5.184 4.470 -0.000 0.000 0.287 25 S C 0.494 175.103 174.600 0.015 0.000 1.105 25 S CA -0.057 58.153 58.200 0.017 0.000 0.899 25 S CB 1.333 64.532 63.200 -0.001 0.000 1.100 25 S HN 2.581 nan 8.310 nan 0.000 0.482 26 G N 0.126 108.934 108.800 0.013 0.000 2.160 26 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 26 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 26 G C -0.275 174.671 174.900 0.076 0.000 1.008 26 G CA 0.526 45.630 45.100 0.007 0.000 0.724 26 G HN 1.740 nan 8.290 nan 0.000 0.514 27 F N -0.272 119.611 119.950 -0.111 0.000 2.651 27 F HA 0.504 5.031 4.527 -0.000 0.000 0.327 27 F C -1.128 174.632 175.800 -0.068 0.000 1.133 27 F CA -1.234 56.697 58.000 -0.115 0.000 1.076 27 F CB 0.820 39.719 39.000 -0.169 0.000 1.315 27 F HN -0.059 nan 8.300 nan 0.000 0.499 28 N N 4.239 122.535 118.700 -0.672 0.000 2.442 28 N HA 0.224 4.964 4.740 -0.000 0.000 0.265 28 N C 1.163 176.059 175.510 -1.024 0.000 1.138 28 N CA 0.113 52.796 53.050 -0.612 0.000 0.956 28 N CB 1.839 40.120 38.487 -0.342 0.000 1.067 28 N HN 0.583 nan 8.380 nan 0.000 0.474 29 V N 2.263 121.830 119.914 -0.579 0.000 2.490 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 29 V C 1.730 177.718 176.094 -0.177 0.000 1.061 29 V CA 1.480 63.580 62.300 -0.332 0.000 1.064 29 V CB -0.654 31.144 31.823 -0.042 0.000 0.670 29 V HN 0.707 nan 8.190 nan 0.000 0.461 30 K N 2.150 122.464 120.400 -0.142 0.000 2.211 30 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 30 K C 1.952 178.547 176.600 -0.009 0.000 1.050 30 K CA 1.656 57.947 56.287 0.007 0.000 0.945 30 K CB -1.010 31.545 32.500 0.092 0.000 0.732 30 K HN 0.643 nan 8.250 nan 0.000 0.451 31 T N -2.163 112.322 114.554 -0.115 0.000 3.160 31 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 31 T C 0.783 175.589 174.700 0.176 0.000 1.147 31 T CA 0.091 62.172 62.100 -0.033 0.000 1.064 31 T CB 0.189 69.032 68.868 -0.041 0.000 0.949 31 T HN 0.377 nan 8.240 nan 0.000 0.526 32 G N 0.290 109.224 108.800 0.224 0.000 2.815 32 G HA2 0.610 4.569 3.960 -0.000 0.000 0.305 32 G HA3 0.610 4.569 3.960 -0.000 0.000 0.305 32 G C -1.982 173.075 174.900 0.262 0.000 1.277 32 G CA -1.087 44.237 45.100 0.373 0.000 0.795 32 G HN 0.269 nan 8.290 nan 0.000 0.528 33 L N -0.178 121.195 121.223 0.250 0.000 2.319 33 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 33 L C -0.336 176.636 176.870 0.171 0.000 1.011 33 L CA -0.614 54.312 54.840 0.145 0.000 0.818 33 L CB 2.145 44.193 42.059 -0.019 0.000 1.316 33 L HN 0.372 nan 8.230 nan 0.000 0.432 34 I N 0.674 121.298 120.570 0.089 0.000 2.406 34 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 34 I C -0.867 175.220 176.117 -0.050 0.000 0.999 34 I CA -0.584 60.737 61.300 0.035 0.000 1.124 34 I CB 1.547 39.546 38.000 -0.002 0.000 1.289 34 I HN 0.575 nan 8.210 nan 0.000 0.441 35 H N 3.700 122.705 119.070 -0.109 0.000 2.567 35 H HA 0.457 5.013 4.556 -0.000 0.000 0.345 35 H C -1.481 173.681 175.328 -0.276 0.000 1.169 35 H CA -0.169 55.874 56.048 -0.008 0.000 1.227 35 H CB 1.470 31.274 29.762 0.071 0.000 1.607 35 H HN 0.421 nan 8.280 nan 0.000 0.534 36 W N 1.415 122.790 121.300 0.126 0.000 2.587 36 W HA 0.600 5.260 4.660 -0.000 0.000 0.324 36 W C -1.167 175.376 176.519 0.039 0.000 1.040 36 W CA -0.598 56.804 57.345 0.096 0.000 1.222 36 W CB 1.567 31.094 29.460 0.112 0.000 1.381 36 W HN 0.208 nan 8.180 nan 0.000 0.483 37 V N 4.164 124.314 119.914 0.394 0.000 2.686 37 V HA 0.559 4.678 4.120 -0.000 0.000 0.306 37 V C -0.144 176.169 176.094 0.364 0.000 1.065 37 V CA -1.273 61.234 62.300 0.345 0.000 0.894 37 V CB 1.550 33.613 31.823 0.400 0.000 1.004 37 V HN 0.621 nan 8.190 nan 0.000 0.424 38 R N 3.307 123.892 120.500 0.141 0.000 2.856 38 R HA 0.873 5.212 4.340 -0.000 0.000 0.258 38 R C -0.922 175.399 176.300 0.035 0.000 1.066 38 R CA -0.896 55.126 56.100 -0.130 0.000 1.045 38 R CB 2.163 32.047 30.300 -0.693 0.000 1.178 38 R HN 0.663 nan 8.270 nan 0.000 0.499 39 Q N 1.264 121.048 119.800 -0.028 0.000 2.444 39 Q HA 0.375 4.715 4.340 -0.000 0.000 0.239 39 Q C -1.673 174.338 176.000 0.018 0.000 0.853 39 Q CA -0.429 55.414 55.803 0.066 0.000 0.856 39 Q CB 1.978 30.835 28.738 0.199 0.000 1.413 39 Q HN 0.883 nan 8.270 nan 0.000 0.437 40 A N 4.565 127.399 122.820 0.022 0.000 2.445 40 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 40 A C -2.283 175.332 177.584 0.050 0.000 1.075 40 A CA -0.902 51.157 52.037 0.037 0.000 0.777 40 A CB -0.193 18.837 19.000 0.049 0.000 1.013 40 A HN 0.578 nan 8.150 nan 0.000 0.493 41 P HA 0.227 nan 4.420 nan 0.000 0.263 41 P C 0.887 178.222 177.300 0.058 0.000 1.195 41 P CA 1.900 65.032 63.100 0.054 0.000 0.762 41 P CB 0.448 32.182 31.700 0.057 0.000 0.799 42 G N 1.615 110.447 108.800 0.053 0.000 2.160 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 42 G C 0.041 174.969 174.900 0.046 0.000 1.008 42 G CA -0.015 45.114 45.100 0.049 0.000 0.724 42 G HN 0.536 nan 8.290 nan 0.000 0.514 43 K N -0.517 119.912 120.400 0.049 0.000 2.444 43 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 43 K C 0.807 177.438 176.600 0.052 0.000 0.993 43 K CA -0.331 55.985 56.287 0.048 0.000 0.847 43 K CB 1.847 34.377 32.500 0.050 0.000 1.340 43 K HN 0.298 nan 8.250 nan 0.000 0.446 44 G N 0.627 109.457 108.800 0.051 0.000 2.683 44 G HA2 0.280 4.240 3.960 -0.000 0.000 0.260 44 G HA3 0.280 4.240 3.960 -0.000 0.000 0.260 44 G C -0.069 174.879 174.900 0.080 0.000 1.238 44 G CA -0.603 44.529 45.100 0.055 0.000 0.934 44 G HN 0.358 nan 8.290 nan 0.000 0.534 45 L N -0.222 121.057 121.223 0.093 0.000 2.397 45 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 45 L C 0.519 177.490 176.870 0.168 0.000 1.148 45 L CA -0.015 54.914 54.840 0.148 0.000 0.825 45 L CB 1.072 43.228 42.059 0.162 0.000 1.117 45 L HN 0.540 nan 8.230 nan 0.000 0.456 46 E N 2.249 122.563 120.200 0.191 0.000 2.216 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 46 E C -1.469 175.294 176.600 0.272 0.000 0.880 46 E CA -0.802 55.716 56.400 0.198 0.000 0.765 46 E CB 1.218 30.988 29.700 0.116 0.000 1.174 46 E HN 0.466 nan 8.360 nan 0.000 0.417 47 W N 5.513 126.911 121.300 0.163 0.000 2.216 47 W HA 0.155 4.815 4.660 -0.000 0.000 0.326 47 W C -0.276 176.368 176.519 0.209 0.000 1.319 47 W CA 0.005 57.472 57.345 0.203 0.000 1.213 47 W CB 0.870 30.447 29.460 0.194 0.000 1.171 47 W HN 0.375 nan 8.180 nan 0.000 0.557 48 V N 4.433 123.943 119.914 -0.673 0.000 2.735 48 V HA 0.534 4.654 4.120 -0.000 0.000 0.234 48 V C 0.702 176.153 176.094 -1.071 0.000 1.121 48 V CA 0.817 62.805 62.300 -0.520 0.000 1.160 48 V CB -0.654 31.175 31.823 0.011 0.000 0.908 48 V HN 0.720 nan 8.190 nan 0.000 0.495 49 A N -0.515 121.626 122.820 -1.131 0.000 2.586 49 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 49 A C -1.844 175.633 177.584 -0.180 0.000 1.086 49 A CA -0.391 51.188 52.037 -0.763 0.000 0.665 49 A CB 1.497 20.362 19.000 -0.225 0.000 1.279 49 A HN 0.661 nan 8.150 nan 0.000 0.423 50 Y N -1.241 119.036 120.300 -0.037 0.000 2.615 50 Y HA 0.879 5.429 4.550 -0.000 0.000 0.341 50 Y C -1.207 174.632 175.900 -0.101 0.000 1.089 50 Y CA -1.883 56.147 58.100 -0.117 0.000 1.049 50 Y CB 1.149 39.365 38.460 -0.407 0.000 1.296 50 Y HN 0.909 nan 8.280 nan 0.000 0.470 51 I N 1.600 122.338 120.570 0.280 0.000 2.722 51 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 51 I C -1.197 175.056 176.117 0.226 0.000 1.161 51 I CA -0.667 60.779 61.300 0.243 0.000 1.032 51 I CB 2.247 40.348 38.000 0.167 0.000 1.244 51 I HN 0.832 nan 8.210 nan 0.000 0.421 52 S N 7.631 123.475 115.700 0.241 0.000 2.466 52 S HA 0.476 4.946 4.470 -0.000 0.000 0.313 52 S C -2.013 172.709 174.600 0.203 0.000 1.078 52 S CA -1.480 56.850 58.200 0.218 0.000 1.115 52 S CB 0.795 64.160 63.200 0.276 0.000 1.006 52 S HN 0.463 nan 8.310 nan 0.000 0.487 53 P HA -0.094 nan 4.420 nan 0.000 0.226 53 P C 0.517 177.868 177.300 0.085 0.000 1.146 53 P CA 0.701 63.870 63.100 0.114 0.000 0.773 53 P CB -0.055 31.697 31.700 0.087 0.000 0.772 54 Y N -0.900 119.382 120.300 -0.030 0.000 2.109 54 Y HA -0.175 4.375 4.550 -0.000 0.000 0.281 54 Y C 2.022 177.809 175.900 -0.188 0.000 1.113 54 Y CA 1.689 59.685 58.100 -0.173 0.000 1.098 54 Y CB -0.818 37.454 38.460 -0.313 0.000 0.996 54 Y HN -0.122 nan 8.280 nan 0.000 0.485 55 Y N -0.527 119.867 120.300 0.156 0.000 2.519 55 Y HA 0.187 4.736 4.550 -0.000 0.000 0.287 55 Y C 1.901 177.827 175.900 0.045 0.000 1.128 55 Y CA 0.598 58.738 58.100 0.068 0.000 1.282 55 Y CB -0.178 38.364 38.460 0.137 0.000 1.027 55 Y HN 0.325 nan 8.280 nan 0.000 0.551 56 G N 0.473 109.393 108.800 0.201 0.000 2.160 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 56 G C -0.094 174.907 174.900 0.168 0.000 1.022 56 G CA 0.209 45.401 45.100 0.153 0.000 0.741 56 G HN 0.220 nan 8.290 nan 0.000 0.508 57 S N 0.649 116.477 115.700 0.212 0.000 2.548 57 S HA 0.635 5.105 4.470 -0.000 0.000 0.277 57 S C 0.650 175.339 174.600 0.148 0.000 1.315 57 S CA 0.514 58.823 58.200 0.181 0.000 1.050 57 S CB 1.260 64.585 63.200 0.209 0.000 0.918 57 S HN 1.187 nan 8.310 nan 0.000 0.497 58 T N 0.027 114.604 114.554 0.038 0.000 2.841 58 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 58 T C -0.513 173.968 174.700 -0.365 0.000 1.000 58 T CA -0.790 61.204 62.100 -0.176 0.000 0.977 58 T CB 1.662 70.470 68.868 -0.101 0.000 0.979 58 T HN 0.335 nan 8.240 nan 0.000 0.446 59 S N 1.819 117.055 115.700 -0.772 0.000 2.557 59 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 59 S C -1.846 172.432 174.600 -0.537 0.000 1.116 59 S CA -0.705 57.144 58.200 -0.585 0.000 0.992 59 S CB 0.596 63.319 63.200 -0.796 0.000 1.028 59 S HN 0.668 nan 8.310 nan 0.000 0.484 60 Y N 1.690 122.023 120.300 0.054 0.000 2.462 60 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 60 Y C 0.579 176.562 175.900 0.139 0.000 0.976 60 Y CA -0.941 57.155 58.100 -0.005 0.000 1.044 60 Y CB 1.711 40.162 38.460 -0.016 0.000 1.230 60 Y HN 0.820 nan 8.280 nan 0.000 0.455 61 A N 1.502 124.454 122.820 0.221 0.000 2.466 61 A HA 0.063 4.382 4.320 -0.000 0.000 0.238 61 A C 0.876 178.545 177.584 0.142 0.000 1.074 61 A CA -0.141 52.068 52.037 0.287 0.000 0.774 61 A CB 0.162 19.286 19.000 0.206 0.000 1.015 61 A HN 0.908 nan 8.150 nan 0.000 0.498 62 D N 0.961 121.440 120.400 0.131 0.000 2.178 62 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 62 D C 2.170 178.472 176.300 0.003 0.000 0.980 62 D CA 1.977 56.016 54.000 0.065 0.000 0.842 62 D CB -0.182 40.658 40.800 0.067 0.000 0.948 62 D HN 0.686 nan 8.370 nan 0.000 0.472 63 S N -0.566 115.128 115.700 -0.011 0.000 2.603 63 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 63 S C 1.557 176.046 174.600 -0.185 0.000 0.972 63 S CA 0.291 58.450 58.200 -0.068 0.000 0.935 63 S CB 0.399 63.571 63.200 -0.046 0.000 0.769 63 S HN 0.069 nan 8.310 nan 0.000 0.536 64 V N -0.420 119.363 119.914 -0.219 0.000 3.332 64 V HA 0.138 4.257 4.120 -0.000 0.000 0.263 64 V C 1.734 177.657 176.094 -0.285 0.000 1.562 64 V CA -0.162 61.863 62.300 -0.457 0.000 1.040 64 V CB 0.365 31.816 31.823 -0.621 0.000 0.857 64 V HN 0.153 nan 8.190 nan 0.000 0.428 65 K N 1.072 121.394 120.400 -0.130 0.000 2.008 65 K HA -0.318 4.002 4.320 -0.000 0.000 0.231 65 K C 1.924 178.408 176.600 -0.194 0.000 1.031 65 K CA 2.445 58.667 56.287 -0.108 0.000 0.995 65 K CB -1.265 31.216 32.500 -0.031 0.000 0.747 65 K HN 0.548 nan 8.250 nan 0.000 0.447 66 G N 1.255 109.980 108.800 -0.125 0.000 2.403 66 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 66 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 66 G C 1.518 176.368 174.900 -0.084 0.000 1.154 66 G CA 0.873 45.913 45.100 -0.098 0.000 0.784 66 G HN 0.461 nan 8.290 nan 0.000 0.538 67 R N -1.168 119.312 120.500 -0.033 0.000 2.308 67 R HA 0.320 4.660 4.340 -0.000 0.000 0.202 67 R C -0.018 176.423 176.300 0.235 0.000 0.898 67 R CA -0.313 55.837 56.100 0.084 0.000 1.046 67 R CB -0.081 30.295 30.300 0.127 0.000 1.026 67 R HN 0.305 nan 8.270 nan 0.000 0.512 68 F N 1.790 121.603 119.950 -0.230 0.000 2.421 68 F HA 0.369 4.896 4.527 -0.000 0.000 0.337 68 F C 0.007 175.588 175.800 -0.365 0.000 1.105 68 F CA -0.973 56.891 58.000 -0.227 0.000 1.049 68 F CB 2.304 41.225 39.000 -0.133 0.000 1.139 68 F HN -0.189 nan 8.300 nan 0.000 0.479 69 T N 4.817 119.343 114.554 -0.047 0.000 2.848 69 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 69 T C -0.832 173.998 174.700 0.215 0.000 0.995 69 T CA -0.484 61.649 62.100 0.055 0.000 0.970 69 T CB 1.760 70.626 68.868 -0.004 0.000 0.976 69 T HN 0.428 nan 8.240 nan 0.000 0.441 70 I N 3.667 124.500 120.570 0.437 0.000 2.354 70 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 70 I C 0.071 176.332 176.117 0.241 0.000 0.989 70 I CA -0.100 61.371 61.300 0.285 0.000 1.188 70 I CB 0.755 38.895 38.000 0.233 0.000 1.342 70 I HN 0.790 nan 8.210 nan 0.000 0.457 71 S N 5.976 121.826 115.700 0.249 0.000 2.745 71 S HA 0.987 5.457 4.470 -0.000 0.000 0.306 71 S C -0.735 174.063 174.600 0.330 0.000 1.137 71 S CA -0.696 57.646 58.200 0.238 0.000 0.900 71 S CB 2.078 65.374 63.200 0.160 0.000 1.176 71 S HN 0.894 nan 8.310 nan 0.000 0.520 72 A N 0.328 123.322 122.820 0.290 0.000 2.566 72 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 72 A C -2.016 175.711 177.584 0.239 0.000 1.059 72 A CA -0.540 51.664 52.037 0.278 0.000 0.691 72 A CB 1.675 20.778 19.000 0.171 0.000 1.282 72 A HN 0.757 nan 8.150 nan 0.000 0.401 73 D N 2.035 122.593 120.400 0.264 0.000 2.461 73 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 73 D C 1.450 177.807 176.300 0.097 0.000 1.094 73 D CA 0.472 54.584 54.000 0.186 0.000 0.868 73 D CB 1.403 42.363 40.800 0.267 0.000 1.062 73 D HN 0.564 nan 8.370 nan 0.000 0.530 74 T N 0.043 114.628 114.554 0.052 0.000 2.867 74 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 74 T C 1.842 176.545 174.700 0.004 0.000 1.057 74 T CA 1.495 63.604 62.100 0.014 0.000 1.136 74 T CB -0.201 68.663 68.868 -0.008 0.000 0.874 74 T HN 0.278 nan 8.240 nan 0.000 0.466 75 S N 1.436 117.145 115.700 0.014 0.000 2.387 75 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 75 S C 2.078 176.689 174.600 0.018 0.000 1.026 75 S CA 0.480 58.686 58.200 0.009 0.000 0.972 75 S CB -0.437 62.769 63.200 0.010 0.000 0.814 75 S HN 0.455 nan 8.310 nan 0.000 0.477 76 K N 1.064 121.488 120.400 0.041 0.000 2.418 76 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 76 K C 0.222 176.837 176.600 0.025 0.000 1.035 76 K CA 0.107 56.423 56.287 0.049 0.000 1.003 76 K CB -0.255 32.304 32.500 0.099 0.000 0.793 76 K HN 0.497 nan 8.250 nan 0.000 0.494 77 N N 1.532 120.239 118.700 0.011 0.000 2.738 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 77 N C -1.533 173.964 175.510 -0.021 0.000 1.047 77 N CA 0.838 53.880 53.050 -0.013 0.000 0.707 77 N CB -0.662 37.811 38.487 -0.024 0.000 0.937 77 N HN 0.062 nan 8.380 nan 0.000 0.545 78 T N 0.065 114.597 114.554 -0.036 0.000 2.971 78 T HA 0.665 5.015 4.350 -0.000 0.000 0.304 78 T C -0.315 174.223 174.700 -0.270 0.000 1.038 78 T CA -0.111 61.888 62.100 -0.169 0.000 1.007 78 T CB 1.980 70.724 68.868 -0.207 0.000 1.055 78 T HN 0.399 nan 8.240 nan 0.000 0.451 79 A N 2.573 125.220 122.820 -0.288 0.000 2.294 79 A HA 0.928 5.248 4.320 -0.000 0.000 0.330 79 A C -1.582 175.849 177.584 -0.256 0.000 1.133 79 A CA -0.623 51.337 52.037 -0.127 0.000 0.836 79 A CB 0.754 19.789 19.000 0.058 0.000 1.190 79 A HN 0.794 nan 8.150 nan 0.000 0.492 80 Y N -0.890 119.601 120.300 0.318 0.000 2.553 80 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 80 Y C -0.654 175.287 175.900 0.070 0.000 1.019 80 Y CA -0.704 57.512 58.100 0.193 0.000 1.032 80 Y CB 2.339 40.842 38.460 0.071 0.000 1.284 80 Y HN 0.560 nan 8.280 nan 0.000 0.466 81 L N 2.751 123.908 121.223 -0.110 0.000 2.485 81 L HA 0.466 4.806 4.340 -0.000 0.000 0.260 81 L C -1.055 175.556 176.870 -0.430 0.000 0.998 81 L CA -0.529 54.056 54.840 -0.426 0.000 0.883 81 L CB 1.129 42.509 42.059 -1.131 0.000 1.196 81 L HN 0.642 nan 8.230 nan 0.000 0.443 82 Q N 4.372 124.009 119.800 -0.272 0.000 2.293 82 Q HA 0.454 4.794 4.340 -0.000 0.000 0.263 82 Q C -1.146 174.566 176.000 -0.481 0.000 1.002 82 Q CA 0.697 56.319 55.803 -0.301 0.000 0.910 82 Q CB 0.790 29.425 28.738 -0.173 0.000 1.185 82 Q HN 0.622 nan 8.270 nan 0.000 0.401 83 M N 4.115 123.354 119.600 -0.602 0.000 2.167 83 M HA 0.473 4.953 4.480 -0.000 0.000 0.333 83 M C -0.651 175.455 176.300 -0.323 0.000 1.030 83 M CA -0.771 54.035 55.300 -0.824 0.000 0.963 83 M CB 1.490 33.406 32.600 -1.141 0.000 1.589 83 M HN 0.503 nan 8.290 nan 0.000 0.431 84 N N 0.324 118.956 118.700 -0.114 0.000 2.531 84 N HA 0.410 5.150 4.740 -0.000 0.000 0.290 84 N C -0.242 175.305 175.510 0.063 0.000 1.257 84 N CA -0.457 52.577 53.050 -0.026 0.000 0.863 84 N CB 1.666 40.138 38.487 -0.026 0.000 1.320 84 N HN 0.685 nan 8.380 nan 0.000 0.538 85 S N -0.110 115.610 115.700 0.033 0.000 3.491 85 S HA -0.176 4.294 4.470 -0.000 0.000 0.371 85 S C -0.037 174.609 174.600 0.076 0.000 0.980 85 S CA 0.096 58.322 58.200 0.043 0.000 1.204 85 S CB -1.228 61.993 63.200 0.035 0.000 0.915 85 S HN 0.327 nan 8.310 nan 0.000 0.482 86 L N 1.784 123.053 121.223 0.077 0.000 2.490 86 L HA 0.307 4.647 4.340 -0.000 0.000 0.274 86 L C 1.117 178.034 176.870 0.078 0.000 1.201 86 L CA 1.023 55.926 54.840 0.105 0.000 0.869 86 L CB 0.145 42.246 42.059 0.071 0.000 1.123 86 L HN 0.543 nan 8.230 nan 0.000 0.484 87 R N 2.736 123.289 120.500 0.089 0.000 2.939 87 R HA 0.815 5.155 4.340 -0.000 0.000 0.254 87 R C 0.655 177.001 176.300 0.077 0.000 1.123 87 R CA -0.311 55.827 56.100 0.063 0.000 1.020 87 R CB 0.613 30.939 30.300 0.043 0.000 1.206 87 R HN 0.419 nan 8.270 nan 0.000 0.491 88 A N 0.834 123.691 122.820 0.061 0.000 1.948 88 A HA -0.214 4.105 4.320 -0.000 0.000 0.220 88 A C 1.525 179.159 177.584 0.084 0.000 1.177 88 A CA 1.953 54.032 52.037 0.070 0.000 0.636 88 A CB -0.743 18.285 19.000 0.046 0.000 0.815 88 A HN 0.848 nan 8.150 nan 0.000 0.449 89 E N 0.387 120.628 120.200 0.070 0.000 2.478 89 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 89 E C 0.734 177.390 176.600 0.093 0.000 1.046 89 E CA 0.824 57.265 56.400 0.068 0.000 0.870 89 E CB -0.036 29.690 29.700 0.043 0.000 0.818 89 E HN 0.572 nan 8.360 nan 0.000 0.527 90 D N 0.026 120.506 120.400 0.133 0.000 2.348 90 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 90 D C -0.017 176.451 176.300 0.280 0.000 0.998 90 D CA 0.394 54.527 54.000 0.222 0.000 0.873 90 D CB 0.119 41.086 40.800 0.278 0.000 0.925 90 D HN 0.023 nan 8.370 nan 0.000 0.524 91 T N 1.755 116.431 114.554 0.202 0.000 2.765 91 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 91 T C 0.216 175.011 174.700 0.158 0.000 0.946 91 T CA 0.099 62.318 62.100 0.198 0.000 1.185 91 T CB 0.526 69.494 68.868 0.167 0.000 0.887 91 T HN 0.129 nan 8.240 nan 0.000 0.532 92 A N 3.289 126.218 122.820 0.181 0.000 2.566 92 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 92 A C -0.887 176.722 177.584 0.042 0.000 1.071 92 A CA -0.834 51.219 52.037 0.026 0.000 0.658 92 A CB 0.875 19.765 19.000 -0.183 0.000 1.285 92 A HN 0.521 nan 8.150 nan 0.000 0.427 93 V N 1.163 121.039 119.914 -0.064 0.000 2.488 93 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 93 V C -0.913 175.045 176.094 -0.227 0.000 1.046 93 V CA 0.368 62.599 62.300 -0.116 0.000 0.986 93 V CB -0.003 31.686 31.823 -0.224 0.000 0.989 93 V HN 0.629 nan 8.190 nan 0.000 0.475 94 Y N 4.566 124.811 120.300 -0.092 0.000 2.335 94 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 94 Y C -0.190 175.791 175.900 0.135 0.000 0.987 94 Y CA -0.305 57.850 58.100 0.091 0.000 1.140 94 Y CB 1.052 39.584 38.460 0.120 0.000 1.173 94 Y HN 0.537 nan 8.280 nan 0.000 0.486 95 Y N 2.603 123.186 120.300 0.472 0.000 2.341 95 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 95 Y C 0.325 176.315 175.900 0.151 0.000 1.014 95 Y CA -1.171 57.136 58.100 0.344 0.000 1.111 95 Y CB 1.023 39.718 38.460 0.392 0.000 1.194 95 Y HN 0.666 nan 8.280 nan 0.000 0.462 96 c N 1.405 119.920 118.600 -0.142 0.000 2.370 96 c HA 1.002 5.572 4.570 -0.000 0.000 0.354 96 c C 0.122 173.974 174.090 -0.397 0.000 1.218 96 c CA -0.496 55.371 56.329 -0.770 0.000 2.154 96 c CB -0.004 41.626 42.510 -1.467 0.000 2.391 96 c HN 1.001 nan 8.230 nan 0.000 0.540 97 A N 2.693 125.228 122.820 -0.475 0.000 2.583 97 A HA 1.022 5.341 4.320 -0.000 0.000 0.289 97 A C -0.731 176.668 177.584 -0.308 0.000 1.151 97 A CA -0.946 50.782 52.037 -0.515 0.000 0.695 97 A CB 1.454 19.773 19.000 -1.134 0.000 1.290 97 A HN 1.264 nan 8.150 nan 0.000 0.419 98 R N -0.010 120.335 120.500 -0.259 0.000 2.795 98 R HA 0.691 5.031 4.340 -0.000 0.000 0.275 98 R C -0.917 175.370 176.300 -0.022 0.000 0.981 98 R CA -0.323 55.727 56.100 -0.084 0.000 0.917 98 R CB 1.302 31.479 30.300 -0.205 0.000 1.202 98 R HN 0.854 nan 8.270 nan 0.000 0.469 99 E N 2.091 122.379 120.200 0.145 0.000 2.199 99 E HA 0.332 4.681 4.350 -0.000 0.000 0.269 99 E C -1.629 175.155 176.600 0.307 0.000 0.899 99 E CA -0.977 55.528 56.400 0.176 0.000 0.772 99 E CB 1.794 31.572 29.700 0.130 0.000 1.155 99 E HN 0.700 nan 8.360 nan 0.000 0.408 100 Y N 4.055 124.466 120.300 0.186 0.000 2.425 100 Y HA 0.152 4.702 4.550 -0.000 0.000 0.344 100 Y C 0.546 176.446 175.900 0.001 0.000 0.969 100 Y CA -1.110 57.096 58.100 0.176 0.000 1.052 100 Y CB 1.132 39.721 38.460 0.215 0.000 1.215 100 Y HN 0.753 nan 8.280 nan 0.000 0.451 101 Y N 3.932 123.902 120.300 -0.549 0.000 2.181 101 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 101 Y C 2.016 177.476 175.900 -0.734 0.000 1.179 101 Y CA 2.108 59.867 58.100 -0.569 0.000 1.179 101 Y CB -0.538 37.577 38.460 -0.576 0.000 0.973 101 Y HN 0.645 nan 8.280 nan 0.000 0.519 102 R N 0.046 119.337 120.500 -2.016 0.000 2.249 102 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 102 R C 0.629 176.198 176.300 -1.218 0.000 1.121 102 R CA 1.866 56.865 56.100 -1.836 0.000 0.997 102 R CB -1.035 28.172 30.300 -1.822 0.000 0.867 102 R HN 0.658 nan 8.270 nan 0.000 0.465 103 W N -0.826 120.279 121.300 -0.325 0.000 3.123 103 W HA 0.293 4.953 4.660 -0.000 0.000 0.383 103 W C -0.673 175.908 176.519 0.104 0.000 1.102 103 W CA -0.951 56.384 57.345 -0.018 0.000 1.865 103 W CB 0.069 29.529 29.460 0.000 0.000 1.111 103 W HN -0.071 nan 8.180 nan 0.000 0.621 104 Y N 1.823 122.139 120.300 0.026 0.000 2.988 104 Y HA -0.369 4.181 4.550 -0.000 0.000 0.193 104 Y C 1.490 177.412 175.900 0.037 0.000 1.388 104 Y CA 1.131 59.242 58.100 0.019 0.000 0.904 104 Y CB -2.142 36.326 38.460 0.014 0.000 1.297 104 Y HN 0.330 nan 8.280 nan 0.000 0.432 105 T N -4.068 110.551 114.554 0.109 0.000 6.974 105 T HA -0.277 4.073 4.350 -0.000 0.000 0.287 105 T C 0.212 174.932 174.700 0.033 0.000 2.146 105 T CA 0.698 62.829 62.100 0.053 0.000 3.451 105 T CB -1.647 67.237 68.868 0.027 0.000 1.630 105 T HN 1.904 nan 8.240 nan 0.000 1.173 106 A N 1.448 124.329 122.820 0.102 0.000 2.340 106 A HA 0.671 4.991 4.320 -0.000 0.000 0.268 106 A C 0.653 178.239 177.584 0.003 0.000 1.100 106 A CA -0.616 51.455 52.037 0.056 0.000 0.803 106 A CB 0.276 19.328 19.000 0.086 0.000 1.043 106 A HN 0.594 nan 8.150 nan 0.000 0.488 107 I N 3.390 123.928 120.570 -0.054 0.000 2.291 107 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 107 I C 0.409 176.518 176.117 -0.014 0.000 1.064 107 I CA -0.210 60.993 61.300 -0.161 0.000 1.269 107 I CB 0.469 38.215 38.000 -0.424 0.000 1.418 107 I HN 0.879 nan 8.210 nan 0.000 0.485 108 D N 5.520 125.851 120.400 -0.116 0.000 2.323 108 D HA -0.097 4.543 4.640 -0.000 0.000 0.218 108 D C 0.088 176.220 176.300 -0.279 0.000 0.973 108 D CA 0.721 54.567 54.000 -0.256 0.000 0.890 108 D CB -0.015 40.462 40.800 -0.538 0.000 1.011 108 D HN 0.330 nan 8.370 nan 0.000 0.499 109 Y N -0.550 119.702 120.300 -0.080 0.000 2.341 109 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 109 Y C -0.655 175.219 175.900 -0.043 0.000 1.014 109 Y CA -0.986 57.093 58.100 -0.035 0.000 1.111 109 Y CB 1.246 39.610 38.460 -0.160 0.000 1.194 109 Y HN -0.171 nan 8.280 nan 0.000 0.462 110 W N 1.444 122.742 121.300 -0.004 0.000 2.883 110 W HA 0.645 5.304 4.660 -0.000 0.000 0.335 110 W C 0.238 176.778 176.519 0.035 0.000 1.083 110 W CA -1.312 56.015 57.345 -0.029 0.000 1.233 110 W CB 1.514 30.890 29.460 -0.139 0.000 1.412 110 W HN 0.676 nan 8.180 nan 0.000 0.490 111 G N 1.120 110.089 108.800 0.281 0.000 2.621 111 G HA2 0.182 4.142 3.960 -0.000 0.000 0.271 111 G HA3 0.182 4.142 3.960 -0.000 0.000 0.271 111 G C 0.395 175.517 174.900 0.369 0.000 1.236 111 G CA -0.258 44.989 45.100 0.245 0.000 0.958 111 G HN 0.414 nan 8.290 nan 0.000 0.512 112 Q N -0.503 119.459 119.800 0.271 0.000 2.389 112 Q HA 0.187 4.527 4.340 -0.000 0.000 0.204 112 Q C 1.273 177.418 176.000 0.242 0.000 0.944 112 Q CA 0.852 56.825 55.803 0.282 0.000 0.908 112 Q CB 0.092 28.924 28.738 0.157 0.000 1.002 112 Q HN 1.222 nan 8.270 nan 0.000 0.493 113 G N 1.051 109.941 108.800 0.150 0.000 3.172 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 113 G C -0.433 174.447 174.900 -0.033 0.000 1.009 113 G CA 0.099 45.156 45.100 -0.072 0.000 0.787 113 G HN 0.128 nan 8.290 nan 0.000 0.559 114 T N 1.549 116.129 114.554 0.042 0.000 2.909 114 T HA 0.577 4.926 4.350 -0.000 0.000 0.286 114 T C 0.590 175.317 174.700 0.046 0.000 1.002 114 T CA -0.454 61.673 62.100 0.045 0.000 1.074 114 T CB 0.948 69.856 68.868 0.067 0.000 0.984 114 T HN 1.326 nan 8.240 nan 0.000 0.495 115 L N 5.807 127.045 121.223 0.025 0.000 2.380 115 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 115 L C -0.918 175.992 176.870 0.067 0.000 1.138 115 L CA 0.146 55.010 54.840 0.039 0.000 0.832 115 L CB 0.959 43.016 42.059 -0.002 0.000 1.124 115 L HN 0.456 nan 8.230 nan 0.000 0.454 116 V N 4.146 124.143 119.914 0.139 0.000 2.483 116 V HA 0.474 4.593 4.120 -0.000 0.000 0.297 116 V C -0.213 175.967 176.094 0.143 0.000 1.027 116 V CA -0.506 61.862 62.300 0.113 0.000 0.855 116 V CB 1.729 33.591 31.823 0.064 0.000 0.995 116 V HN 0.859 nan 8.190 nan 0.000 0.424 117 T N 4.671 119.286 114.554 0.101 0.000 2.824 117 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 117 T C -1.094 173.708 174.700 0.170 0.000 0.993 117 T CA -0.383 61.800 62.100 0.139 0.000 0.967 117 T CB 1.442 70.366 68.868 0.094 0.000 0.960 117 T HN 0.344 nan 8.240 nan 0.000 0.441 118 V N 4.741 124.768 119.914 0.189 0.000 2.350 118 V HA 0.789 4.908 4.120 -0.000 0.000 0.285 118 V C -0.037 176.163 176.094 0.175 0.000 1.014 118 V CA -0.549 61.847 62.300 0.160 0.000 0.831 118 V CB 0.952 32.850 31.823 0.125 0.000 1.000 118 V HN 1.008 nan 8.190 nan 0.000 0.433 119 S N 2.790 118.591 115.700 0.168 0.000 2.543 119 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 119 S C 0.677 175.245 174.600 -0.054 0.000 1.149 119 S CA 0.152 58.391 58.200 0.066 0.000 0.866 119 S CB 2.085 65.352 63.200 0.112 0.000 1.111 119 S HN 0.982 nan 8.310 nan 0.000 0.457 120 S N 2.208 117.831 115.700 -0.129 0.000 2.603 120 S HA 0.434 4.903 4.470 -0.000 0.000 0.220 120 S C 0.874 175.331 174.600 -0.237 0.000 0.967 120 S CA 0.235 58.353 58.200 -0.136 0.000 0.920 120 S CB -0.361 62.781 63.200 -0.097 0.000 0.773 120 S HN 1.214 nan 8.310 nan 0.000 0.529 121 A N 1.360 123.892 122.820 -0.480 0.000 2.351 121 A HA 0.642 4.962 4.320 -0.000 0.000 0.257 121 A C 0.361 177.650 177.584 -0.490 0.000 1.087 121 A CA -0.397 51.247 52.037 -0.655 0.000 0.798 121 A CB 0.382 18.664 19.000 -1.196 0.000 1.033 121 A HN 0.363 nan 8.150 nan 0.000 0.488 122 S N -0.086 115.473 115.700 -0.235 0.000 2.565 122 S HA 0.445 4.915 4.470 -0.000 0.000 0.290 122 S C 0.488 175.197 174.600 0.181 0.000 1.150 122 S CA -0.204 57.994 58.200 -0.002 0.000 1.058 122 S CB 1.238 64.440 63.200 0.004 0.000 1.032 122 S HN 0.959 nan 8.310 nan 0.000 0.510 123 T N 2.571 117.291 114.554 0.277 0.000 2.891 123 T HA 0.091 4.441 4.350 -0.000 0.000 0.296 123 T C -0.440 174.407 174.700 0.245 0.000 1.025 123 T CA 0.611 62.903 62.100 0.319 0.000 1.149 123 T CB -0.344 68.659 68.868 0.224 0.000 1.007 123 T HN 0.629 nan 8.240 nan 0.000 0.528 124 K N 3.361 123.936 120.400 0.291 0.000 2.579 124 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 124 K C 0.055 176.705 176.600 0.084 0.000 0.950 124 K CA -0.603 55.791 56.287 0.179 0.000 0.862 124 K CB 0.834 33.419 32.500 0.140 0.000 1.317 124 K HN 0.821 nan 8.250 nan 0.000 0.436 125 G N 3.656 112.487 108.800 0.052 0.000 2.636 125 G HA2 0.340 4.299 3.960 -0.000 0.000 0.246 125 G HA3 0.340 4.299 3.960 -0.000 0.000 0.246 125 G C -2.405 172.431 174.900 -0.107 0.000 1.216 125 G CA -0.744 44.305 45.100 -0.086 0.000 0.854 125 G HN 0.411 nan 8.290 nan 0.000 0.572 126 P HA 0.335 nan 4.420 nan 0.000 0.281 126 P C -0.646 176.577 177.300 -0.129 0.000 1.264 126 P CA -0.587 62.459 63.100 -0.090 0.000 0.824 126 P CB 1.657 33.246 31.700 -0.186 0.000 1.092 127 S N 0.020 115.630 115.700 -0.150 0.000 2.462 127 S HA 0.389 4.859 4.470 -0.000 0.000 0.294 127 S C -0.136 174.044 174.600 -0.699 0.000 1.144 127 S CA -0.571 57.401 58.200 -0.380 0.000 1.088 127 S CB 0.581 63.624 63.200 -0.260 0.000 1.009 127 S HN 0.178 nan 8.310 nan 0.000 0.484 128 V N 4.801 124.257 119.914 -0.763 0.000 2.357 128 V HA 0.489 4.609 4.120 -0.000 0.000 0.284 128 V C -0.933 174.768 176.094 -0.656 0.000 1.018 128 V CA -0.491 61.462 62.300 -0.578 0.000 0.841 128 V CB 0.195 31.841 31.823 -0.296 0.000 0.991 128 V HN 0.779 nan 8.190 nan 0.000 0.437 129 F N 6.184 126.151 119.950 0.028 0.000 2.495 129 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 129 F C -2.153 173.681 175.800 0.058 0.000 1.103 129 F CA -2.816 55.207 58.000 0.039 0.000 0.949 129 F CB 2.230 41.254 39.000 0.041 0.000 1.142 129 F HN 0.289 nan 8.300 nan 0.000 0.457 130 P HA 0.152 nan 4.420 nan 0.000 0.276 130 P C -0.814 176.593 177.300 0.179 0.000 1.235 130 P CA -0.102 63.112 63.100 0.190 0.000 0.772 130 P CB 1.067 32.863 31.700 0.159 0.000 0.871 131 L N 2.947 124.279 121.223 0.181 0.000 2.334 131 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 131 L C 0.978 177.912 176.870 0.106 0.000 1.108 131 L CA -0.582 54.341 54.840 0.138 0.000 0.875 131 L CB 0.160 42.307 42.059 0.146 0.000 1.246 131 L HN 0.364 nan 8.230 nan 0.000 0.439 132 A N 6.083 128.953 122.820 0.083 0.000 2.366 132 A HA 0.606 4.926 4.320 -0.000 0.000 0.272 132 A C -2.092 175.512 177.584 0.033 0.000 1.135 132 A CA -1.217 50.857 52.037 0.062 0.000 0.804 132 A CB -0.123 18.914 19.000 0.062 0.000 1.064 132 A HN 0.423 nan 8.150 nan 0.000 0.499 133 P HA 0.166 nan 4.420 nan 0.000 0.271 133 P C -0.012 177.292 177.300 0.005 0.000 1.220 133 P CA 0.053 63.150 63.100 -0.006 0.000 0.768 133 P CB 0.990 32.670 31.700 -0.033 0.000 0.848 134 S N 1.540 117.242 115.700 0.004 0.000 2.646 134 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 134 S C 0.520 175.123 174.600 0.004 0.000 1.222 134 S CA -0.621 57.583 58.200 0.007 0.000 1.014 134 S CB 1.004 64.208 63.200 0.006 0.000 0.991 134 S HN 0.519 nan 8.310 nan 0.000 0.533 141 G N -0.083 108.714 108.800 -0.006 0.000 2.640 141 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.226 141 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.226 141 G C 0.865 175.757 174.900 -0.013 0.000 1.222 141 G CA 1.289 46.385 45.100 -0.007 0.000 0.729 141 G HN 2.225 nan 8.290 nan 0.000 0.516 142 T N 0.363 114.907 114.554 -0.017 0.000 2.792 142 T HA 0.813 5.163 4.350 -0.000 0.000 0.280 142 T C -0.133 174.546 174.700 -0.036 0.000 0.990 142 T CA 0.893 62.976 62.100 -0.029 0.000 0.960 142 T CB 1.261 70.112 68.868 -0.028 0.000 0.939 142 T HN 1.718 nan 8.240 nan 0.000 0.439 143 A N 3.295 126.081 122.820 -0.056 0.000 2.340 143 A HA 0.932 5.252 4.320 -0.000 0.000 0.331 143 A C -0.022 177.501 177.584 -0.102 0.000 1.140 143 A CA -0.725 51.273 52.037 -0.066 0.000 0.801 143 A CB 1.268 20.229 19.000 -0.064 0.000 1.234 143 A HN 1.277 nan 8.150 nan 0.000 0.469 144 A N 0.990 123.760 122.820 -0.083 0.000 2.324 144 A HA 0.790 5.110 4.320 -0.000 0.000 0.330 144 A C -0.595 176.922 177.584 -0.113 0.000 1.165 144 A CA -0.406 51.571 52.037 -0.100 0.000 0.813 144 A CB 0.429 19.407 19.000 -0.036 0.000 1.197 144 A HN 1.952 nan 8.150 nan 0.000 0.484 145 L N -0.506 120.610 121.223 -0.177 0.000 2.479 145 L HA 1.075 5.415 4.340 -0.000 0.000 0.255 145 L C -0.027 176.774 176.870 -0.116 0.000 1.026 145 L CA 0.028 54.788 54.840 -0.133 0.000 0.842 145 L CB 1.504 43.441 42.059 -0.202 0.000 1.444 145 L HN 1.232 nan 8.230 nan 0.000 0.409 146 G N -1.082 107.774 108.800 0.094 0.000 2.570 146 G HA2 0.638 4.598 3.960 -0.000 0.000 0.310 146 G HA3 0.638 4.598 3.960 -0.000 0.000 0.310 146 G C -1.552 173.620 174.900 0.454 0.000 1.266 146 G CA -0.089 45.214 45.100 0.339 0.000 0.825 146 G HN 1.554 nan 8.290 nan 0.000 0.483 147 c N -1.406 117.443 118.600 0.415 0.000 2.880 147 c HA 0.785 5.355 4.570 -0.000 0.000 0.320 147 c C -0.819 173.383 174.090 0.186 0.000 1.176 147 c CA -1.080 55.390 56.329 0.235 0.000 1.390 147 c CB 0.598 43.173 42.510 0.109 0.000 1.846 147 c HN 1.045 nan 8.230 nan 0.000 0.478 148 L N 3.358 124.688 121.223 0.180 0.000 2.261 148 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 148 L C -0.318 176.624 176.870 0.119 0.000 1.059 148 L CA -0.020 54.934 54.840 0.189 0.000 0.816 148 L CB 0.937 43.150 42.059 0.256 0.000 1.191 148 L HN 0.704 nan 8.230 nan 0.000 0.431 149 V N 6.158 126.131 119.914 0.098 0.000 2.334 149 V HA 0.420 4.540 4.120 -0.000 0.000 0.267 149 V C 0.179 176.375 176.094 0.170 0.000 1.040 149 V CA -0.512 61.804 62.300 0.026 0.000 0.866 149 V CB 0.584 32.367 31.823 -0.066 0.000 1.019 149 V HN 0.741 nan 8.190 nan 0.000 0.468 150 K N 3.070 123.563 120.400 0.156 0.000 2.371 150 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 150 K C -1.064 175.678 176.600 0.236 0.000 0.934 150 K CA -0.615 55.820 56.287 0.245 0.000 0.798 150 K CB 1.390 34.061 32.500 0.284 0.000 1.204 150 K HN 0.648 nan 8.250 nan 0.000 0.427 151 D N 2.464 122.992 120.400 0.214 0.000 2.990 151 D HA -0.219 4.421 4.640 -0.000 0.000 0.245 151 D C -1.326 175.081 176.300 0.177 0.000 1.120 151 D CA 1.189 55.268 54.000 0.132 0.000 0.838 151 D CB -1.317 39.547 40.800 0.107 0.000 1.000 151 D HN 0.500 nan 8.370 nan 0.000 0.420 152 Y N -1.286 119.055 120.300 0.070 0.000 2.512 152 Y HA 0.783 5.333 4.550 -0.000 0.000 0.348 152 Y C -1.253 174.814 175.900 0.280 0.000 0.990 152 Y CA -1.653 56.450 58.100 0.005 0.000 1.033 152 Y CB 1.711 40.009 38.460 -0.270 0.000 1.259 152 Y HN -0.003 nan 8.280 nan 0.000 0.461 153 F N 5.206 125.251 119.950 0.158 0.000 2.588 153 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 153 F C -2.917 173.104 175.800 0.368 0.000 1.134 153 F CA -2.207 55.950 58.000 0.261 0.000 0.961 153 F CB 2.627 41.691 39.000 0.107 0.000 1.239 153 F HN 0.420 nan 8.300 nan 0.000 0.448 154 P HA 0.235 nan 4.420 nan 0.000 0.310 154 P C -0.938 176.317 177.300 -0.075 0.000 1.309 154 P CA -0.339 62.391 63.100 -0.616 0.000 0.769 154 P CB 1.005 32.221 31.700 -0.806 0.000 1.327 155 E N 0.177 120.134 120.200 -0.405 0.000 2.422 155 E HA 0.133 4.483 4.350 -0.000 0.000 0.260 155 E C -1.797 174.737 176.600 -0.110 0.000 1.108 155 E CA -0.548 55.711 56.400 -0.235 0.000 0.943 155 E CB -0.535 28.887 29.700 -0.463 0.000 0.961 155 E HN 0.411 nan 8.360 nan 0.000 0.443 156 P HA 0.338 nan 4.420 nan 0.000 0.287 156 P C -1.001 176.322 177.300 0.038 0.000 1.290 156 P CA -0.667 62.432 63.100 -0.003 0.000 0.889 156 P CB 1.485 33.158 31.700 -0.045 0.000 1.190 157 V N 0.478 120.393 119.914 0.002 0.000 2.864 157 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 157 V C -0.494 175.546 176.094 -0.091 0.000 1.073 157 V CA -0.366 61.867 62.300 -0.112 0.000 0.956 157 V CB 2.190 33.733 31.823 -0.466 0.000 1.023 157 V HN 0.901 nan 8.190 nan 0.000 0.435 158 T N 2.421 116.918 114.554 -0.096 0.000 2.841 158 T HA 0.810 5.160 4.350 -0.000 0.000 0.283 158 T C -0.982 173.655 174.700 -0.104 0.000 1.000 158 T CA -0.654 61.400 62.100 -0.077 0.000 0.977 158 T CB 1.540 70.371 68.868 -0.061 0.000 0.979 158 T HN 0.478 nan 8.240 nan 0.000 0.446 159 V N 2.630 122.489 119.914 -0.091 0.000 2.680 159 V HA 0.859 4.979 4.120 -0.000 0.000 0.309 159 V C 0.128 176.149 176.094 -0.121 0.000 1.052 159 V CA -0.784 61.429 62.300 -0.145 0.000 0.908 159 V CB 1.750 33.496 31.823 -0.128 0.000 1.001 159 V HN 1.284 nan 8.190 nan 0.000 0.431 160 S N 1.987 117.565 115.700 -0.202 0.000 2.627 160 S HA 0.799 5.269 4.470 -0.000 0.000 0.283 160 S C -1.843 172.604 174.600 -0.256 0.000 1.127 160 S CA -0.813 57.320 58.200 -0.110 0.000 0.863 160 S CB 1.838 65.007 63.200 -0.051 0.000 1.121 160 S HN 0.559 nan 8.310 nan 0.000 0.479 161 W N 1.137 122.444 121.300 0.011 0.000 2.538 161 W HA 0.513 5.173 4.660 -0.000 0.000 0.322 161 W C -0.328 176.210 176.519 0.033 0.000 1.028 161 W CA -0.178 57.189 57.345 0.037 0.000 1.228 161 W CB 1.005 30.499 29.460 0.056 0.000 1.356 161 W HN 0.880 nan 8.180 nan 0.000 0.452 162 N N 1.990 120.826 118.700 0.227 0.000 2.725 162 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 162 N C 0.236 175.784 175.510 0.063 0.000 1.031 162 N CA 1.572 54.695 53.050 0.122 0.000 0.720 162 N CB -1.842 36.718 38.487 0.121 0.000 0.930 162 N HN 0.486 nan 8.380 nan 0.000 0.543 163 S N -2.816 112.901 115.700 0.027 0.000 3.521 163 S HA -0.138 4.332 4.470 -0.000 0.000 0.328 163 S C 1.384 175.996 174.600 0.020 0.000 1.165 163 S CA 1.865 60.068 58.200 0.005 0.000 0.941 163 S CB -1.497 61.701 63.200 -0.004 0.000 0.951 163 S HN 1.773 nan 8.310 nan 0.000 0.539 164 G N -0.785 108.044 108.800 0.049 0.000 2.179 164 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 164 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 164 G C 0.759 175.689 174.900 0.051 0.000 0.990 164 G CA 0.806 45.935 45.100 0.049 0.000 0.646 164 G HN 1.589 nan 8.290 nan 0.000 0.517 165 A N -0.626 122.228 122.820 0.056 0.000 2.066 165 A HA 0.536 4.855 4.320 -0.000 0.000 0.218 165 A C 1.192 178.812 177.584 0.059 0.000 1.157 165 A CA 1.340 53.404 52.037 0.044 0.000 0.670 165 A CB 0.098 19.117 19.000 0.031 0.000 0.804 165 A HN 1.025 nan 8.150 nan 0.000 0.453 166 L N 1.397 122.683 121.223 0.105 0.000 2.294 166 L HA 0.386 4.726 4.340 -0.000 0.000 0.283 166 L C 0.462 177.393 176.870 0.101 0.000 1.015 166 L CA 0.666 55.573 54.840 0.112 0.000 0.831 166 L CB 1.410 43.584 42.059 0.191 0.000 1.217 166 L HN 0.416 nan 8.230 nan 0.000 0.420 167 T N -1.394 113.182 114.554 0.036 0.000 3.010 167 T HA 0.126 4.476 4.350 -0.000 0.000 0.253 167 T C 0.837 175.509 174.700 -0.047 0.000 0.939 167 T CA -0.133 61.974 62.100 0.012 0.000 0.910 167 T CB 0.196 69.072 68.868 0.013 0.000 1.226 167 T HN 0.392 nan 8.240 nan 0.000 0.508 168 S N 1.413 117.081 115.700 -0.054 0.000 2.516 168 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 168 S C 1.466 175.977 174.600 -0.148 0.000 1.286 168 S CA 0.587 58.735 58.200 -0.086 0.000 1.066 168 S CB 0.181 63.347 63.200 -0.057 0.000 0.884 168 S HN 1.090 nan 8.310 nan 0.000 0.491 169 G N 2.304 110.982 108.800 -0.203 0.000 2.153 169 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 169 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 169 G C 0.071 174.712 174.900 -0.432 0.000 0.994 169 G CA 0.053 44.973 45.100 -0.300 0.000 0.698 169 G HN 0.696 nan 8.290 nan 0.000 0.521 170 V N 2.365 122.050 119.914 -0.383 0.000 2.461 170 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 170 V C 0.216 176.054 176.094 -0.427 0.000 1.047 170 V CA -0.571 61.538 62.300 -0.319 0.000 0.955 170 V CB 1.154 32.917 31.823 -0.100 0.000 0.988 170 V HN 0.350 nan 8.190 nan 0.000 0.471 171 H N 2.515 121.500 119.070 -0.141 0.000 2.587 171 H HA 0.402 4.958 4.556 -0.000 0.000 0.325 171 H C -0.254 174.898 175.328 -0.293 0.000 1.012 171 H CA -0.414 55.459 56.048 -0.292 0.000 1.213 171 H CB 1.867 31.349 29.762 -0.468 0.000 1.431 171 H HN 0.511 nan 8.280 nan 0.000 0.492 172 T N 5.381 119.866 114.554 -0.115 0.000 2.770 172 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 172 T C 0.304 174.944 174.700 -0.101 0.000 0.997 172 T CA -0.499 61.583 62.100 -0.031 0.000 0.949 172 T CB -0.144 68.754 68.868 0.049 0.000 0.941 172 T HN 0.197 nan 8.240 nan 0.000 0.457 173 F N 4.114 124.137 119.950 0.122 0.000 2.418 173 F HA 0.337 4.864 4.527 -0.000 0.000 0.341 173 F C -1.580 174.275 175.800 0.091 0.000 1.120 173 F CA -2.210 55.846 58.000 0.093 0.000 1.232 173 F CB 0.057 39.108 39.000 0.086 0.000 1.175 173 F HN 0.334 nan 8.300 nan 0.000 0.569 174 P HA 0.118 nan 4.420 nan 0.000 0.268 174 P C -0.869 176.549 177.300 0.197 0.000 1.205 174 P CA -0.261 62.945 63.100 0.177 0.000 0.771 174 P CB 0.475 32.261 31.700 0.143 0.000 0.858 175 A N 2.893 125.817 122.820 0.174 0.000 2.445 175 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 175 A C 0.315 178.017 177.584 0.197 0.000 1.075 175 A CA -0.195 51.968 52.037 0.210 0.000 0.777 175 A CB -0.249 18.860 19.000 0.182 0.000 1.013 175 A HN 0.470 nan 8.150 nan 0.000 0.493 176 V N 0.942 120.978 119.914 0.203 0.000 2.732 176 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 176 V C 0.006 176.214 176.094 0.190 0.000 1.053 176 V CA -0.999 61.403 62.300 0.170 0.000 0.957 176 V CB 1.462 33.343 31.823 0.098 0.000 1.018 176 V HN 0.806 nan 8.190 nan 0.000 0.452 177 L N 3.078 124.373 121.223 0.120 0.000 2.255 177 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 177 L C 0.309 177.137 176.870 -0.069 0.000 1.046 177 L CA -0.203 54.602 54.840 -0.058 0.000 0.816 177 L CB 1.084 43.115 42.059 -0.046 0.000 1.197 177 L HN 0.872 nan 8.230 nan 0.000 0.427 178 Q N 1.269 121.006 119.800 -0.105 0.000 2.368 178 Q HA 0.059 4.398 4.340 -0.000 0.000 0.237 178 Q C 1.402 177.354 176.000 -0.079 0.000 0.987 178 Q CA 0.269 56.033 55.803 -0.066 0.000 0.896 178 Q CB 1.195 29.902 28.738 -0.052 0.000 1.241 178 Q HN 0.793 nan 8.270 nan 0.000 0.485 179 S N -0.345 115.324 115.700 -0.052 0.000 2.461 179 S HA -0.229 4.241 4.470 -0.000 0.000 0.246 179 S C 1.644 176.204 174.600 -0.067 0.000 1.007 179 S CA 1.567 59.736 58.200 -0.050 0.000 0.976 179 S CB -0.418 62.762 63.200 -0.034 0.000 0.763 179 S HN 0.678 nan 8.310 nan 0.000 0.508 180 S N 0.350 116.003 115.700 -0.078 0.000 2.496 180 S HA 0.415 4.885 4.470 -0.000 0.000 0.224 180 S C 1.721 176.237 174.600 -0.140 0.000 0.996 180 S CA 0.551 58.696 58.200 -0.092 0.000 0.927 180 S CB -0.652 62.503 63.200 -0.075 0.000 0.774 180 S HN 1.565 nan 8.310 nan 0.000 0.524 181 G N 0.523 109.219 108.800 -0.172 0.000 2.176 181 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 181 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 181 G C -0.137 174.569 174.900 -0.323 0.000 0.986 181 G CA 0.130 45.082 45.100 -0.246 0.000 0.643 181 G HN 0.505 nan 8.290 nan 0.000 0.522 182 L N -0.374 120.689 121.223 -0.267 0.000 2.352 182 L HA 0.732 5.072 4.340 -0.000 0.000 0.269 182 L C 0.415 177.053 176.870 -0.387 0.000 1.034 182 L CA -1.579 53.119 54.840 -0.236 0.000 0.806 182 L CB 0.985 42.986 42.059 -0.097 0.000 1.244 182 L HN 0.089 nan 8.230 nan 0.000 0.447 183 Y N -0.159 119.974 120.300 -0.278 0.000 2.376 183 Y HA 0.490 5.040 4.550 -0.000 0.000 0.325 183 Y C 0.389 176.068 175.900 -0.369 0.000 1.199 183 Y CA -0.262 57.549 58.100 -0.482 0.000 1.206 183 Y CB 1.941 39.824 38.460 -0.960 0.000 1.229 183 Y HN 0.439 nan 8.280 nan 0.000 0.480 184 S N 3.073 118.844 115.700 0.117 0.000 2.614 184 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 184 S C -1.803 172.980 174.600 0.306 0.000 1.161 184 S CA -0.668 57.695 58.200 0.271 0.000 0.969 184 S CB 0.343 63.641 63.200 0.164 0.000 1.059 184 S HN 0.604 nan 8.310 nan 0.000 0.482 185 L N 1.755 123.191 121.223 0.355 0.000 2.359 185 L HA 0.947 5.287 4.340 -0.000 0.000 0.256 185 L C -0.593 176.420 176.870 0.238 0.000 1.026 185 L CA -0.517 54.490 54.840 0.279 0.000 0.828 185 L CB 1.568 43.806 42.059 0.298 0.000 1.406 185 L HN 0.416 nan 8.230 nan 0.000 0.413 186 S N 0.236 116.104 115.700 0.281 0.000 2.503 186 S HA 0.757 5.227 4.470 -0.000 0.000 0.301 186 S C -0.797 174.055 174.600 0.420 0.000 1.087 186 S CA -0.548 57.841 58.200 0.314 0.000 1.042 186 S CB 1.547 64.907 63.200 0.267 0.000 1.043 186 S HN 0.838 nan 8.310 nan 0.000 0.489 187 S N 2.238 118.149 115.700 0.352 0.000 2.478 187 S HA 0.761 5.231 4.470 -0.000 0.000 0.312 187 S C -0.664 174.211 174.600 0.458 0.000 1.094 187 S CA -0.607 57.826 58.200 0.389 0.000 1.081 187 S CB 0.354 63.779 63.200 0.375 0.000 1.007 187 S HN 0.682 nan 8.310 nan 0.000 0.475 188 V N 2.455 122.558 119.914 0.315 0.000 2.962 188 V HA 0.966 5.086 4.120 -0.000 0.000 0.313 188 V C -0.644 175.368 176.094 -0.136 0.000 1.099 188 V CA -0.769 61.614 62.300 0.138 0.000 0.971 188 V CB 1.448 33.393 31.823 0.203 0.000 1.028 188 V HN 0.655 nan 8.190 nan 0.000 0.430 189 V N 2.461 122.146 119.914 -0.382 0.000 2.841 189 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 189 V C 0.004 175.886 176.094 -0.354 0.000 1.090 189 V CA 0.421 62.437 62.300 -0.474 0.000 0.930 189 V CB 2.745 34.084 31.823 -0.807 0.000 1.014 189 V HN 1.397 nan 8.190 nan 0.000 0.425 190 T N 3.587 117.986 114.554 -0.257 0.000 2.795 190 T HA 0.800 5.150 4.350 -0.000 0.000 0.282 190 T C -0.414 174.169 174.700 -0.195 0.000 0.980 190 T CA -0.279 61.709 62.100 -0.187 0.000 1.012 190 T CB 1.282 70.092 68.868 -0.097 0.000 0.936 190 T HN 1.326 nan 8.240 nan 0.000 0.457 191 V N -0.671 119.130 119.914 -0.188 0.000 3.158 191 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 191 V C -3.155 172.894 176.094 -0.074 0.000 1.181 191 V CA -3.393 58.827 62.300 -0.132 0.000 1.054 191 V CB 1.316 33.035 31.823 -0.173 0.000 1.085 191 V HN 0.631 nan 8.190 nan 0.000 0.446 192 P HA 0.294 nan 4.420 nan 0.000 0.271 192 P C 0.806 178.101 177.300 -0.008 0.000 1.216 192 P CA 0.304 63.397 63.100 -0.013 0.000 0.771 192 P CB 1.009 32.713 31.700 0.006 0.000 0.864 193 S N 2.207 117.900 115.700 -0.012 0.000 2.372 193 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 193 S C 1.941 176.549 174.600 0.013 0.000 1.044 193 S CA 2.214 60.410 58.200 -0.005 0.000 1.050 193 S CB -0.942 62.255 63.200 -0.004 0.000 0.901 193 S HN 0.734 nan 8.310 nan 0.000 0.447 194 S N 1.760 117.470 115.700 0.017 0.000 2.442 194 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 194 S C 1.804 176.429 174.600 0.041 0.000 1.007 194 S CA 1.387 59.601 58.200 0.024 0.000 0.965 194 S CB -0.572 62.638 63.200 0.017 0.000 0.773 194 S HN 0.629 nan 8.310 nan 0.000 0.504 195 S N 1.286 117.022 115.700 0.060 0.000 2.489 195 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 195 S C 1.686 176.382 174.600 0.160 0.000 0.995 195 S CA 0.286 58.547 58.200 0.102 0.000 0.934 195 S CB -0.731 62.554 63.200 0.141 0.000 0.771 195 S HN 0.503 nan 8.310 nan 0.000 0.522 196 L N 1.470 122.773 121.223 0.133 0.000 1.956 196 L HA -0.060 4.280 4.340 -0.000 0.000 0.216 196 L C 2.878 179.832 176.870 0.140 0.000 1.073 196 L CA 1.681 56.615 54.840 0.156 0.000 0.762 196 L CB -1.075 41.026 42.059 0.070 0.000 0.889 196 L HN 0.550 nan 8.230 nan 0.000 0.433 197 G N -2.050 106.799 108.800 0.081 0.000 2.744 197 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.211 197 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.211 197 G C 1.342 176.268 174.900 0.043 0.000 1.143 197 G CA 0.905 46.040 45.100 0.059 0.000 0.788 197 G HN 0.486 nan 8.290 nan 0.000 0.534 198 T N -3.530 111.049 114.554 0.042 0.000 3.023 198 T HA 0.352 4.702 4.350 -0.000 0.000 0.253 198 T C 0.481 175.173 174.700 -0.014 0.000 1.038 198 T CA -0.127 61.983 62.100 0.016 0.000 0.962 198 T CB 0.562 69.440 68.868 0.017 0.000 1.018 198 T HN 0.175 nan 8.240 nan 0.000 0.521 199 Q N 2.383 122.168 119.800 -0.025 0.000 2.271 199 Q HA 0.465 4.805 4.340 -0.000 0.000 0.268 199 Q C -0.588 175.249 176.000 -0.271 0.000 1.021 199 Q CA -0.451 55.248 55.803 -0.173 0.000 0.802 199 Q CB 1.905 30.503 28.738 -0.234 0.000 1.282 199 Q HN 0.376 nan 8.270 nan 0.000 0.431 200 T N 0.605 114.997 114.554 -0.272 0.000 2.882 200 T HA 0.599 4.948 4.350 -0.000 0.000 0.287 200 T C -0.632 173.824 174.700 -0.406 0.000 1.014 200 T CA -0.115 61.882 62.100 -0.172 0.000 1.049 200 T CB 0.516 69.350 68.868 -0.056 0.000 1.001 200 T HN 0.455 nan 8.240 nan 0.000 0.525 201 Y N 0.153 120.524 120.300 0.117 0.000 2.354 201 Y HA 0.582 5.132 4.550 -0.000 0.000 0.330 201 Y C -0.260 175.809 175.900 0.283 0.000 1.011 201 Y CA -1.177 57.052 58.100 0.214 0.000 1.099 201 Y CB 1.667 40.240 38.460 0.190 0.000 1.179 201 Y HN 0.587 nan 8.280 nan 0.000 0.442 202 I N 3.838 124.643 120.570 0.392 0.000 2.436 202 I HA 0.418 4.587 4.170 -0.000 0.000 0.289 202 I C -0.487 175.595 176.117 -0.057 0.000 1.010 202 I CA -0.903 60.496 61.300 0.166 0.000 1.098 202 I CB 1.248 39.278 38.000 0.049 0.000 1.266 202 I HN 0.651 nan 8.210 nan 0.000 0.434 203 c N 2.805 121.085 118.600 -0.534 0.000 2.388 203 c HA 0.600 5.170 4.570 -0.000 0.000 0.362 203 c C -0.134 173.638 174.090 -0.530 0.000 1.266 203 c CA -0.835 54.825 56.329 -1.115 0.000 2.028 203 c CB -0.538 40.980 42.510 -1.652 0.000 2.440 203 c HN 0.797 nan 8.230 nan 0.000 0.547 204 N N 1.401 119.828 118.700 -0.456 0.000 2.417 204 N HA 0.618 5.358 4.740 -0.000 0.000 0.274 204 N C -1.182 174.178 175.510 -0.250 0.000 0.987 204 N CA -0.533 52.359 53.050 -0.263 0.000 0.912 204 N CB 1.872 40.254 38.487 -0.174 0.000 1.177 204 N HN 0.635 nan 8.380 nan 0.000 0.490 205 V N 1.849 121.642 119.914 -0.202 0.000 2.448 205 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 205 V C -0.487 175.532 176.094 -0.126 0.000 1.025 205 V CA -0.785 61.407 62.300 -0.181 0.000 0.859 205 V CB 1.380 33.082 31.823 -0.202 0.000 0.988 205 V HN 0.672 nan 8.190 nan 0.000 0.431 206 N N 2.324 120.961 118.700 -0.105 0.000 2.372 206 N HA 0.408 5.148 4.740 -0.000 0.000 0.285 206 N C -1.179 174.314 175.510 -0.028 0.000 1.008 206 N CA -0.467 52.545 53.050 -0.063 0.000 0.880 206 N CB 1.255 39.704 38.487 -0.064 0.000 1.239 206 N HN 0.807 nan 8.380 nan 0.000 0.484 207 H N 2.168 121.172 119.070 -0.109 0.000 2.860 207 H HA 0.379 4.935 4.556 -0.000 0.000 0.312 207 H C 0.390 175.691 175.328 -0.046 0.000 0.995 207 H CA -0.425 55.568 56.048 -0.093 0.000 1.311 207 H CB 0.919 30.626 29.762 -0.092 0.000 1.478 207 H HN 0.524 nan 8.280 nan 0.000 0.508 208 K N 3.875 124.078 120.400 -0.329 0.000 2.062 208 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 208 K C -1.008 175.441 176.600 -0.252 0.000 1.051 208 K CA 0.815 56.965 56.287 -0.227 0.000 0.941 208 K CB -0.623 31.779 32.500 -0.164 0.000 0.719 208 K HN 0.477 nan 8.250 nan 0.000 0.440 209 P HA -0.122 nan 4.420 nan 0.000 0.227 209 P C 0.392 177.670 177.300 -0.037 0.000 1.145 209 P CA 1.323 64.288 63.100 -0.226 0.000 0.769 209 P CB 0.070 31.620 31.700 -0.251 0.000 0.769 210 S N -4.111 111.596 115.700 0.012 0.000 3.053 210 S HA 0.139 4.609 4.470 -0.000 0.000 0.255 210 S C 0.222 174.867 174.600 0.075 0.000 0.976 210 S CA -0.531 57.741 58.200 0.119 0.000 1.159 210 S CB -0.942 62.404 63.200 0.243 0.000 1.110 210 S HN -0.104 nan 8.310 nan 0.000 0.633 211 N N 1.982 120.694 118.700 0.019 0.000 2.714 211 N HA -0.117 4.623 4.740 -0.000 0.000 0.252 211 N C -0.934 174.589 175.510 0.021 0.000 1.014 211 N CA 1.611 54.664 53.050 0.006 0.000 0.735 211 N CB -1.857 36.631 38.487 0.001 0.000 0.924 211 N HN 0.724 nan 8.380 nan 0.000 0.540 212 T N 0.295 114.876 114.554 0.046 0.000 2.767 212 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 212 T C 0.555 175.255 174.700 -0.000 0.000 0.973 212 T CA -0.586 61.533 62.100 0.032 0.000 0.996 212 T CB 2.149 71.049 68.868 0.054 0.000 0.927 212 T HN -0.000 nan 8.240 nan 0.000 0.456 213 K N 2.811 123.197 120.400 -0.022 0.000 2.575 213 K HA 0.483 4.803 4.320 -0.000 0.000 0.236 213 K C -1.261 175.305 176.600 -0.056 0.000 0.976 213 K CA -0.578 55.682 56.287 -0.043 0.000 0.985 213 K CB 1.798 34.275 32.500 -0.039 0.000 1.198 213 K HN 0.351 nan 8.250 nan 0.000 0.464 214 V N 2.963 122.829 119.914 -0.080 0.000 2.370 214 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 214 V C -0.372 175.655 176.094 -0.113 0.000 1.023 214 V CA -0.841 61.404 62.300 -0.092 0.000 0.857 214 V CB 1.566 33.322 31.823 -0.112 0.000 0.985 214 V HN 0.576 nan 8.190 nan 0.000 0.443 215 D N 4.184 124.528 120.400 -0.093 0.000 2.233 215 D HA 0.471 5.111 4.640 -0.000 0.000 0.240 215 D C -0.299 175.950 176.300 -0.085 0.000 1.074 215 D CA -0.534 53.406 54.000 -0.101 0.000 0.838 215 D CB 2.335 43.092 40.800 -0.071 0.000 1.124 215 D HN 0.384 nan 8.370 nan 0.000 0.475 216 K N 1.678 122.017 120.400 -0.103 0.000 2.463 216 K HA 0.243 4.563 4.320 -0.000 0.000 0.255 216 K C -0.759 175.838 176.600 -0.005 0.000 0.942 216 K CA -0.686 55.568 56.287 -0.055 0.000 0.814 216 K CB 1.295 33.753 32.500 -0.070 0.000 1.122 216 K HN 0.070 nan 8.250 nan 0.000 0.425 217 K N 2.923 123.346 120.400 0.038 0.000 2.322 217 K HA 0.265 4.585 4.320 -0.000 0.000 0.283 217 K C -0.936 175.743 176.600 0.132 0.000 1.042 217 K CA -0.501 55.841 56.287 0.092 0.000 0.958 217 K CB 0.737 33.281 32.500 0.073 0.000 0.984 217 K HN 0.384 nan 8.250 nan 0.000 0.473 218 V N 4.968 125.008 119.914 0.210 0.000 2.294 218 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 218 V C -0.437 175.769 176.094 0.188 0.000 1.027 218 V CA -0.591 61.840 62.300 0.218 0.000 0.823 218 V CB 0.855 32.869 31.823 0.318 0.000 1.030 218 V HN 0.797 nan 8.190 nan 0.000 0.457 219 E N 5.425 125.706 120.200 0.135 0.000 2.202 219 E HA 0.516 4.866 4.350 -0.000 0.000 0.272 219 E C -2.458 174.194 176.600 0.086 0.000 0.951 219 E CA -1.822 54.644 56.400 0.110 0.000 0.813 219 E CB 1.720 31.472 29.700 0.087 0.000 1.151 219 E HN 0.473 nan 8.360 nan 0.000 0.398 220 P HA 0.132 nan 4.420 nan 0.000 0.272 220 P C -0.654 176.674 177.300 0.045 0.000 1.230 220 P CA -0.093 63.038 63.100 0.051 0.000 0.788 220 P CB 0.461 32.187 31.700 0.044 0.000 0.949 221 K N 0.000 120.422 120.400 0.036 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 56.306 56.287 0.032 0.000 0.838 221 K CB 0.000 32.517 32.500 0.029 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543