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 3dfy_1_E DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEXXXXX XXXXXXESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.297 176.300 -0.005 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 I N 2.991 123.559 120.570 -0.004 0.000 2.556 4 I HA -0.027 4.144 4.170 0.001 0.000 0.284 4 I C 1.677 177.788 176.117 -0.010 0.000 1.114 4 I CA 0.070 61.364 61.300 -0.009 0.000 1.418 4 I CB 1.043 39.040 38.000 -0.004 0.000 1.394 4 I HN 0.553 nan 8.210 nan 0.000 0.552 5 V N 1.795 121.700 119.914 -0.014 0.000 3.379 5 V HA 0.325 4.445 4.120 0.001 0.000 0.249 5 V C 0.373 176.459 176.094 -0.013 0.000 1.184 5 V CA 0.397 62.691 62.300 -0.011 0.000 1.106 5 V CB 0.069 31.886 31.823 -0.010 0.000 0.826 5 V HN 0.846 nan 8.190 nan 0.000 0.465 6 N N -1.277 117.411 118.700 -0.020 0.000 2.710 6 N HA 0.605 5.346 4.740 0.001 0.000 0.257 6 N C -1.820 173.673 175.510 -0.029 0.000 1.327 6 N CA -0.205 52.833 53.050 -0.020 0.000 0.861 6 N CB 2.588 41.065 38.487 -0.016 0.000 1.532 6 N HN -0.002 nan 8.380 nan 0.000 0.499 7 V N 1.266 121.165 119.914 -0.024 0.000 2.686 7 V HA 0.567 4.688 4.120 0.001 0.000 0.306 7 V C -0.702 175.380 176.094 -0.019 0.000 1.065 7 V CA -0.762 61.522 62.300 -0.028 0.000 0.894 7 V CB 1.790 33.599 31.823 -0.022 0.000 1.004 7 V HN 0.709 nan 8.190 nan 0.000 0.424 8 K N 3.617 124.008 120.400 -0.015 0.000 2.427 8 K HA 0.770 5.091 4.320 0.001 0.000 0.252 8 K C -2.102 174.508 176.600 0.017 0.000 0.931 8 K CA -0.721 55.567 56.287 0.003 0.000 0.793 8 K CB 1.991 34.501 32.500 0.017 0.000 1.211 8 K HN 0.467 nan 8.250 nan 0.000 0.426 9 L N 2.087 123.318 121.223 0.014 0.000 2.329 9 L HA 0.503 4.843 4.340 0.001 0.000 0.279 9 L C -0.870 176.016 176.870 0.027 0.000 1.014 9 L CA -0.104 54.749 54.840 0.021 0.000 0.814 9 L CB 1.987 44.048 42.059 0.002 0.000 1.257 9 L HN 0.617 nan 8.230 nan 0.000 0.424 10 S N 2.802 118.526 115.700 0.039 0.000 2.575 10 S HA 0.552 5.023 4.470 0.001 0.000 0.278 10 S C -1.056 173.561 174.600 0.029 0.000 1.139 10 S CA -0.606 57.613 58.200 0.032 0.000 0.954 10 S CB 1.873 65.097 63.200 0.040 0.000 1.054 10 S HN 0.455 nan 8.310 nan 0.000 0.483 11 L N 3.500 124.730 121.223 0.012 0.000 2.410 11 L HA 0.470 4.811 4.340 0.001 0.000 0.273 11 L C -0.689 176.169 176.870 -0.020 0.000 1.144 11 L CA 0.769 55.612 54.840 0.005 0.000 0.863 11 L CB -0.052 42.004 42.059 -0.005 0.000 1.140 11 L HN 0.417 nan 8.230 nan 0.000 0.463 12 K N 6.282 126.671 120.400 -0.018 0.000 2.507 12 K HA 0.466 4.787 4.320 0.001 0.000 0.252 12 K C -0.953 175.526 176.600 -0.202 0.000 0.943 12 K CA -0.495 55.719 56.287 -0.122 0.000 0.808 12 K CB 2.032 34.535 32.500 0.005 0.000 1.142 12 K HN 0.669 nan 8.250 nan 0.000 0.426 13 R N 2.311 122.585 120.500 -0.376 0.000 2.460 13 R HA 0.483 4.824 4.340 0.001 0.000 0.303 13 R C -0.721 175.223 176.300 -0.593 0.000 0.968 13 R CA -0.782 55.139 56.100 -0.298 0.000 0.889 13 R CB 1.063 31.268 30.300 -0.158 0.000 1.123 13 R HN 0.429 nan 8.270 nan 0.000 0.455 14 Y N 0.254 120.501 120.300 -0.088 0.000 2.391 14 Y HA 0.215 4.765 4.550 0.002 0.000 0.341 14 Y C 0.078 175.868 175.900 -0.183 0.000 0.965 14 Y CA -0.905 57.113 58.100 -0.136 0.000 1.067 14 Y CB 2.039 40.392 38.460 -0.179 0.000 1.199 14 Y HN 0.547 nan 8.280 nan 0.000 0.450 15 E N 2.381 122.575 120.200 -0.011 0.000 2.249 15 E HA 0.235 4.586 4.350 0.001 0.000 0.280 15 E C -0.707 175.865 176.600 -0.047 0.000 1.016 15 E CA -0.278 56.118 56.400 -0.007 0.000 0.830 15 E CB 0.824 30.540 29.700 0.027 0.000 1.081 15 E HN 0.643 nan 8.360 nan 0.000 0.395 16 Y N 2.617 122.952 120.300 0.058 0.000 3.081 16 Y HA 0.124 4.675 4.550 0.001 0.000 0.520 16 Y C 0.899 176.818 175.900 0.031 0.000 1.414 16 Y CA 0.492 58.617 58.100 0.043 0.000 2.180 16 Y CB 0.160 38.637 38.460 0.028 0.000 1.747 16 Y HN 0.635 nan 8.280 nan 0.000 0.671 30 S N 3.052 118.813 115.700 0.102 0.000 2.640 30 S HA 0.487 4.958 4.470 0.001 0.000 0.320 30 S C -1.027 173.651 174.600 0.130 0.000 1.097 30 S CA -0.674 57.599 58.200 0.121 0.000 1.092 30 S CB 0.470 63.636 63.200 -0.058 0.000 0.988 30 S HN 0.391 nan 8.310 nan 0.000 0.470 31 R N 4.221 124.788 120.500 0.111 0.000 2.204 31 R HA 0.416 4.756 4.340 0.001 0.000 0.341 31 R C -0.479 175.882 176.300 0.101 0.000 1.035 31 R CA -0.612 55.541 56.100 0.087 0.000 0.887 31 R CB 0.516 30.847 30.300 0.051 0.000 1.114 31 R HN 0.565 nan 8.270 nan 0.000 0.473 32 N N 1.183 119.963 118.700 0.134 0.000 2.471 32 N HA 0.425 5.166 4.740 0.001 0.000 0.288 32 N C -0.831 174.739 175.510 0.099 0.000 1.220 32 N CA -0.747 52.375 53.050 0.119 0.000 0.893 32 N CB 1.988 40.559 38.487 0.141 0.000 1.256 32 N HN 0.085 nan 8.380 nan 0.000 0.534 33 V N 0.379 120.342 119.914 0.083 0.000 2.407 33 V HA 0.270 4.391 4.120 0.001 0.000 0.291 33 V C 0.033 176.173 176.094 0.076 0.000 1.018 33 V CA -0.745 61.597 62.300 0.070 0.000 0.842 33 V CB 1.480 33.339 31.823 0.058 0.000 0.996 33 V HN 0.606 nan 8.190 nan 0.000 0.426 34 E N 3.551 123.802 120.200 0.086 0.000 2.266 34 E HA 0.602 4.953 4.350 0.001 0.000 0.277 34 E C -1.352 175.313 176.600 0.107 0.000 1.018 34 E CA -0.456 56.009 56.400 0.107 0.000 0.840 34 E CB 1.833 31.608 29.700 0.125 0.000 1.082 34 E HN 0.483 nan 8.360 nan 0.000 0.395 35 V N 4.236 124.223 119.914 0.122 0.000 2.459 35 V HA 0.298 4.419 4.120 0.001 0.000 0.295 35 V C -0.344 175.799 176.094 0.082 0.000 1.029 35 V CA -0.590 61.762 62.300 0.085 0.000 0.874 35 V CB 1.503 33.362 31.823 0.060 0.000 0.985 35 V HN 0.727 nan 8.190 nan 0.000 0.438 36 E N 4.794 124.997 120.200 0.005 0.000 2.199 36 E HA 0.610 4.961 4.350 0.001 0.000 0.265 36 E C -1.578 174.909 176.600 -0.188 0.000 0.882 36 E CA -0.604 55.679 56.400 -0.195 0.000 0.759 36 E CB 1.741 31.402 29.700 -0.064 0.000 1.148 36 E HN 0.646 nan 8.360 nan 0.000 0.412 37 I N 4.311 124.718 120.570 -0.272 0.000 2.433 37 I HA 0.326 4.496 4.170 0.001 0.000 0.292 37 I C -0.758 175.254 176.117 -0.176 0.000 1.001 37 I CA -1.069 60.136 61.300 -0.158 0.000 1.119 37 I CB 1.974 39.912 38.000 -0.105 0.000 1.289 37 I HN 0.294 nan 8.210 nan 0.000 0.438 38 V N 6.826 126.676 119.914 -0.105 0.000 2.495 38 V HA 0.423 4.544 4.120 0.001 0.000 0.298 38 V C -0.144 175.921 176.094 -0.048 0.000 1.031 38 V CA -0.661 61.591 62.300 -0.079 0.000 0.871 38 V CB 1.785 33.576 31.823 -0.052 0.000 0.988 38 V HN 0.372 nan 8.190 nan 0.000 0.432 39 L N 3.171 124.370 121.223 -0.040 0.000 2.387 39 L HA 0.467 4.807 4.340 0.001 0.000 0.266 39 L C 1.577 178.438 176.870 -0.015 0.000 1.059 39 L CA 0.092 54.917 54.840 -0.024 0.000 0.801 39 L CB 0.820 42.866 42.059 -0.022 0.000 1.223 39 L HN 0.706 nan 8.230 nan 0.000 0.456 40 E N 0.008 120.202 120.200 -0.010 0.000 2.130 40 E HA -0.233 4.118 4.350 0.001 0.000 0.196 40 E C 1.625 178.223 176.600 -0.003 0.000 0.998 40 E CA 1.591 57.988 56.400 -0.005 0.000 0.806 40 E CB -0.133 29.564 29.700 -0.004 0.000 0.738 40 E HN 0.731 nan 8.360 nan 0.000 0.459 41 S N -0.594 115.104 115.700 -0.003 0.000 2.555 41 S HA 0.081 4.552 4.470 0.001 0.000 0.230 41 S C 1.701 176.302 174.600 0.002 0.000 0.978 41 S CA 0.550 58.750 58.200 -0.000 0.000 0.934 41 S CB 0.185 63.385 63.200 -0.000 0.000 0.766 41 S HN 0.493 nan 8.310 nan 0.000 0.533 42 G N 0.017 108.817 108.800 -0.000 0.000 2.234 42 G HA2 -0.249 3.712 3.960 0.001 0.000 0.235 42 G HA3 -0.249 3.712 3.960 0.001 0.000 0.235 42 G C 0.127 175.030 174.900 0.005 0.000 0.997 42 G CA -0.105 44.997 45.100 0.005 0.000 0.623 42 G HN 0.638 nan 8.290 nan 0.000 0.514 43 V N 1.625 121.539 119.914 -0.000 0.000 2.763 43 V HA 0.379 4.500 4.120 0.001 0.000 0.306 43 V C 0.633 176.710 176.094 -0.028 0.000 1.059 43 V CA 0.704 63.003 62.300 -0.002 0.000 1.138 43 V CB 1.287 33.106 31.823 -0.007 0.000 0.940 43 V HN 0.377 nan 8.190 nan 0.000 0.489 44 K N 2.943 123.327 120.400 -0.027 0.000 2.397 44 K HA 0.638 4.959 4.320 0.001 0.000 0.253 44 K C -0.034 176.441 176.600 -0.208 0.000 0.932 44 K CA -0.434 55.769 56.287 -0.140 0.000 0.795 44 K CB 2.185 34.632 32.500 -0.089 0.000 1.159 44 K HN 0.845 nan 8.250 nan 0.000 0.424 45 G N 1.764 110.352 108.800 -0.353 0.000 2.432 45 G HA2 0.589 4.550 3.960 0.001 0.000 0.331 45 G HA3 0.589 4.550 3.960 0.001 0.000 0.331 45 G C -1.496 173.119 174.900 -0.474 0.000 1.170 45 G CA -0.325 44.626 45.100 -0.248 0.000 0.943 45 G HN 0.406 nan 8.290 nan 0.000 0.483 46 Y N -0.564 119.793 120.300 0.094 0.000 2.477 46 Y HA 0.684 5.235 4.550 0.001 0.000 0.347 46 Y C 0.630 176.647 175.900 0.195 0.000 0.981 46 Y CA -0.449 57.719 58.100 0.112 0.000 1.033 46 Y CB 2.914 41.421 38.460 0.079 0.000 1.245 46 Y HN 0.867 nan 8.280 nan 0.000 0.455 47 G N 0.854 109.827 108.800 0.289 0.000 2.694 47 G HA2 0.614 4.575 3.960 0.001 0.000 0.290 47 G HA3 0.614 4.575 3.960 0.001 0.000 0.290 47 G C -2.006 172.964 174.900 0.116 0.000 1.386 47 G CA -0.840 44.387 45.100 0.213 0.000 0.872 47 G HN 0.500 nan 8.290 nan 0.000 0.475 48 E N -0.447 119.773 120.200 0.033 0.000 2.278 48 E HA 0.575 4.926 4.350 0.001 0.000 0.272 48 E C -0.799 175.802 176.600 0.002 0.000 0.890 48 E CA -0.932 55.479 56.400 0.019 0.000 0.770 48 E CB 1.885 31.571 29.700 -0.023 0.000 1.212 48 E HN 0.728 nan 8.360 nan 0.000 0.415 49 A N 3.219 126.057 122.820 0.030 0.000 2.260 49 A HA 0.423 4.744 4.320 0.001 0.000 0.308 49 A C -0.403 177.202 177.584 0.035 0.000 1.254 49 A CA -0.473 51.583 52.037 0.031 0.000 0.874 49 A CB 1.307 20.340 19.000 0.054 0.000 1.153 49 A HN 0.343 nan 8.150 nan 0.000 0.527 50 S N 5.255 120.966 115.700 0.020 0.000 2.426 50 S HA 0.499 4.970 4.470 0.001 0.000 0.236 50 S C -2.341 172.283 174.600 0.041 0.000 1.368 50 S CA -1.577 56.641 58.200 0.030 0.000 1.154 50 S CB 0.290 63.492 63.200 0.005 0.000 1.037 50 S HN 0.639 nan 8.310 nan 0.000 0.481 51 P HA 0.168 nan 4.420 nan 0.000 0.271 51 P C -0.665 176.679 177.300 0.073 0.000 1.233 51 P CA -0.232 62.910 63.100 0.070 0.000 0.789 51 P CB 0.884 32.638 31.700 0.090 0.000 0.951 52 S N 0.707 116.452 115.700 0.076 0.000 2.677 52 S HA 0.316 4.787 4.470 0.001 0.000 0.283 52 S C 0.105 174.778 174.600 0.122 0.000 1.159 52 S CA -0.613 57.638 58.200 0.085 0.000 1.001 52 S CB 0.089 63.312 63.200 0.038 0.000 1.032 52 S HN 0.337 nan 8.310 nan 0.000 0.487 53 F N 5.626 125.568 119.950 -0.013 0.000 2.187 53 F HA 0.214 4.742 4.527 0.002 0.000 0.295 53 F C 2.252 178.037 175.800 -0.025 0.000 1.091 53 F CA 1.529 59.516 58.000 -0.022 0.000 1.308 53 F CB -0.207 38.783 39.000 -0.016 0.000 1.030 53 F HN 0.712 nan 8.300 nan 0.000 0.487 54 R N -0.034 120.453 120.500 -0.022 0.000 2.070 54 R HA -0.125 4.216 4.340 0.001 0.000 0.233 54 R C 1.949 178.165 176.300 -0.141 0.000 1.137 54 R CA 2.253 58.276 56.100 -0.128 0.000 0.945 54 R CB -0.614 29.669 30.300 -0.028 0.000 0.845 54 R HN 0.278 nan 8.270 nan 0.000 0.430 55 V N 1.223 121.091 119.914 -0.077 0.000 2.379 55 V HA -0.091 4.030 4.120 0.001 0.000 0.243 55 V C 1.370 177.421 176.094 -0.072 0.000 1.035 55 V CA 1.608 63.868 62.300 -0.067 0.000 1.035 55 V CB -0.319 31.482 31.823 -0.036 0.000 0.673 55 V HN 0.408 nan 8.190 nan 0.000 0.457 56 N N -0.338 118.326 118.700 -0.060 0.000 2.220 56 N HA 0.155 4.895 4.740 0.001 0.000 0.195 56 N C 1.525 176.976 175.510 -0.098 0.000 1.123 56 N CA 0.966 53.982 53.050 -0.056 0.000 0.874 56 N CB 1.121 39.594 38.487 -0.022 0.000 0.995 56 N HN 0.527 nan 8.380 nan 0.000 0.498 57 G N 1.327 110.031 108.800 -0.159 0.000 2.155 57 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 57 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 57 G C -0.151 174.763 174.900 0.024 0.000 0.983 57 G CA 0.213 45.171 45.100 -0.237 0.000 0.676 57 G HN 0.409 nan 8.290 nan 0.000 0.528 58 E N -0.220 120.027 120.200 0.077 0.000 2.349 58 E HA 0.643 4.994 4.350 0.001 0.000 0.262 58 E C 0.564 177.293 176.600 0.215 0.000 1.088 58 E CA -0.383 56.070 56.400 0.088 0.000 0.899 58 E CB 0.756 30.481 29.700 0.043 0.000 1.044 58 E HN 0.310 nan 8.360 nan 0.000 0.420 59 R N 1.202 121.772 120.500 0.117 0.000 2.538 59 R HA 0.131 4.472 4.340 0.001 0.000 0.292 59 R C 0.456 176.798 176.300 0.070 0.000 1.008 59 R CA -0.387 55.743 56.100 0.051 0.000 0.896 59 R CB 1.800 32.085 30.300 -0.025 0.000 1.187 59 R HN 0.395 nan 8.270 nan 0.000 0.440 60 V N 3.086 123.031 119.914 0.052 0.000 2.380 60 V HA -0.306 3.815 4.120 0.001 0.000 0.251 60 V C 1.221 177.350 176.094 0.058 0.000 1.063 60 V CA 2.362 64.699 62.300 0.062 0.000 1.055 60 V CB 0.005 31.855 31.823 0.045 0.000 0.657 60 V HN 0.743 nan 8.190 nan 0.000 0.455 61 E N 1.028 121.249 120.200 0.036 0.000 2.150 61 E HA -0.064 4.287 4.350 0.001 0.000 0.193 61 E C 2.209 178.846 176.600 0.062 0.000 0.985 61 E CA 1.432 57.851 56.400 0.032 0.000 0.814 61 E CB -0.719 28.986 29.700 0.009 0.000 0.752 61 E HN 0.702 nan 8.360 nan 0.000 0.466 62 A N 0.562 123.444 122.820 0.104 0.000 1.897 62 A HA -0.087 4.234 4.320 0.001 0.000 0.215 62 A C 2.050 179.783 177.584 0.249 0.000 1.181 62 A CA 0.889 53.042 52.037 0.194 0.000 0.620 62 A CB -0.514 18.628 19.000 0.237 0.000 0.821 62 A HN 0.169 nan 8.150 nan 0.000 0.443 63 L N -0.245 121.120 121.223 0.236 0.000 2.042 63 L HA -0.159 4.182 4.340 0.001 0.000 0.210 63 L C 2.469 179.347 176.870 0.013 0.000 1.076 63 L CA 1.480 56.412 54.840 0.153 0.000 0.749 63 L CB -0.593 41.559 42.059 0.155 0.000 0.893 63 L HN 0.371 nan 8.230 nan 0.000 0.432 64 L N -1.288 119.953 121.223 0.031 0.000 2.141 64 L HA -0.170 4.171 4.340 0.001 0.000 0.209 64 L C 2.568 179.427 176.870 -0.018 0.000 1.094 64 L CA 1.004 55.845 54.840 0.003 0.000 0.763 64 L CB -0.804 41.262 42.059 0.012 0.000 0.908 64 L HN 0.268 nan 8.230 nan 0.000 0.437 65 A N 0.710 123.525 122.820 -0.008 0.000 2.067 65 A HA -0.092 4.229 4.320 0.001 0.000 0.219 65 A C 1.887 179.434 177.584 -0.062 0.000 1.158 65 A CA 1.173 53.199 52.037 -0.018 0.000 0.661 65 A CB -0.670 18.338 19.000 0.013 0.000 0.801 65 A HN 0.604 nan 8.150 nan 0.000 0.452 66 I N -3.632 116.859 120.570 -0.132 0.000 3.874 66 I HA 0.277 4.447 4.170 0.001 0.000 0.331 66 I C 1.189 177.208 176.117 -0.163 0.000 1.489 66 I CA 0.282 61.464 61.300 -0.197 0.000 1.187 66 I CB -0.005 37.742 38.000 -0.421 0.000 1.150 66 I HN 0.315 nan 8.210 nan 0.000 0.412 67 E N 2.443 122.581 120.200 -0.102 0.000 2.058 67 E HA -0.275 4.075 4.350 0.001 0.000 0.194 67 E C 1.437 177.999 176.600 -0.064 0.000 0.997 67 E CA 2.242 58.597 56.400 -0.074 0.000 0.801 67 E CB -0.076 29.598 29.700 -0.043 0.000 0.746 67 E HN 0.764 nan 8.360 nan 0.000 0.450 68 N N 0.075 118.742 118.700 -0.056 0.000 2.166 68 N HA -0.158 4.583 4.740 0.001 0.000 0.186 68 N C 1.912 177.392 175.510 -0.050 0.000 1.019 68 N CA 0.811 53.835 53.050 -0.043 0.000 0.856 68 N CB -0.177 38.290 38.487 -0.034 0.000 0.993 68 N HN 0.187 nan 8.380 nan 0.000 0.426 69 A N 0.964 123.741 122.820 -0.071 0.000 1.898 69 A HA -0.069 4.252 4.320 0.001 0.000 0.216 69 A C 2.441 179.982 177.584 -0.072 0.000 1.181 69 A CA 1.027 53.020 52.037 -0.073 0.000 0.620 69 A CB -0.727 18.211 19.000 -0.102 0.000 0.819 69 A HN 0.086 nan 8.150 nan 0.000 0.442 70 V N 0.070 119.928 119.914 -0.093 0.000 2.295 70 V HA -0.262 3.859 4.120 0.001 0.000 0.246 70 V C 2.657 178.727 176.094 -0.040 0.000 1.049 70 V CA 2.264 64.520 62.300 -0.073 0.000 1.024 70 V CB -0.785 30.987 31.823 -0.086 0.000 0.648 70 V HN 0.607 nan 8.190 nan 0.000 0.447 71 R N -0.193 120.284 120.500 -0.038 0.000 2.094 71 R HA -0.225 4.116 4.340 0.001 0.000 0.239 71 R C 2.454 178.744 176.300 -0.017 0.000 1.137 71 R CA 1.977 58.063 56.100 -0.024 0.000 0.943 71 R CB -0.393 29.893 30.300 -0.024 0.000 0.850 71 R HN 0.476 nan 8.270 nan 0.000 0.433 72 E N 0.612 120.800 120.200 -0.020 0.000 2.153 72 E HA -0.192 4.159 4.350 0.001 0.000 0.194 72 E C 1.951 178.547 176.600 -0.006 0.000 0.988 72 E CA 1.364 57.757 56.400 -0.013 0.000 0.811 72 E CB -0.084 29.607 29.700 -0.016 0.000 0.746 72 E HN 0.411 nan 8.360 nan 0.000 0.466 73 M N -0.035 119.560 119.600 -0.008 0.000 2.229 73 M HA -0.112 4.369 4.480 0.001 0.000 0.264 73 M C 2.243 178.554 176.300 0.017 0.000 1.063 73 M CA 1.318 56.621 55.300 0.005 0.000 1.114 73 M CB -0.099 32.503 32.600 0.003 0.000 1.387 73 M HN 0.180 nan 8.290 nan 0.000 0.420 74 I N -4.889 115.690 120.570 0.015 0.000 4.227 74 I HA 0.233 4.404 4.170 0.001 0.000 0.334 74 I C 0.046 176.173 176.117 0.016 0.000 1.341 74 I CA -0.319 60.996 61.300 0.025 0.000 1.123 74 I CB 0.048 38.070 38.000 0.038 0.000 1.097 74 I HN -0.224 nan 8.210 nan 0.000 0.399 75 T N 2.810 117.367 114.554 0.006 0.000 2.902 75 T HA 0.355 4.706 4.350 0.001 0.000 0.301 75 T C 1.226 175.928 174.700 0.003 0.000 1.012 75 T CA 1.348 63.448 62.100 0.002 0.000 1.151 75 T CB 0.866 69.732 68.868 -0.003 0.000 0.946 75 T HN 0.765 nan 8.240 nan 0.000 0.542 76 G N 3.129 111.930 108.800 0.002 0.000 2.213 76 G HA2 -0.210 3.750 3.960 0.001 0.000 0.236 76 G HA3 -0.210 3.750 3.960 0.001 0.000 0.236 76 G C 0.213 175.115 174.900 0.004 0.000 0.991 76 G CA -0.397 44.704 45.100 0.002 0.000 0.629 76 G HN 0.709 nan 8.290 nan 0.000 0.517 77 I N 1.794 122.370 120.570 0.009 0.000 2.428 77 I HA 0.262 4.433 4.170 0.001 0.000 0.289 77 I C 0.153 176.277 176.117 0.010 0.000 1.019 77 I CA -0.657 60.650 61.300 0.011 0.000 1.351 77 I CB 1.034 39.047 38.000 0.022 0.000 1.412 77 I HN 0.043 nan 8.210 nan 0.000 0.513 78 D N 4.946 125.349 120.400 0.005 0.000 2.350 78 D HA 0.041 4.682 4.640 0.001 0.000 0.249 78 D C 1.104 177.414 176.300 0.016 0.000 1.119 78 D CA -0.252 53.751 54.000 0.005 0.000 0.886 78 D CB 1.871 42.670 40.800 -0.002 0.000 1.195 78 D HN 0.392 nan 8.370 nan 0.000 0.437 79 V N 3.175 123.102 119.914 0.022 0.000 3.026 79 V HA -0.182 3.939 4.120 0.001 0.000 0.265 79 V C 2.048 178.189 176.094 0.079 0.000 1.121 79 V CA 1.589 63.917 62.300 0.046 0.000 1.142 79 V CB -0.942 30.893 31.823 0.020 0.000 0.730 79 V HN 0.636 nan 8.190 nan 0.000 0.503 80 R N 0.977 121.503 120.500 0.044 0.000 2.235 80 R HA 0.056 4.397 4.340 0.001 0.000 0.213 80 R C 0.783 177.074 176.300 -0.015 0.000 1.059 80 R CA 1.271 57.400 56.100 0.047 0.000 0.997 80 R CB -0.575 29.732 30.300 0.013 0.000 0.884 80 R HN 0.542 nan 8.270 nan 0.000 0.462 81 N N 1.423 120.096 118.700 -0.045 0.000 2.671 81 N HA 0.004 4.745 4.740 0.001 0.000 0.303 81 N C 0.003 175.420 175.510 -0.155 0.000 1.351 81 N CA -0.250 52.717 53.050 -0.138 0.000 0.991 81 N CB 0.508 38.946 38.487 -0.082 0.000 1.307 81 N HN 0.425 nan 8.380 nan 0.000 0.512 82 Y N -0.291 119.901 120.300 -0.180 0.000 2.384 82 Y HA -0.030 4.521 4.550 0.001 0.000 0.289 82 Y C 2.035 177.675 175.900 -0.433 0.000 1.152 82 Y CA 0.806 58.730 58.100 -0.293 0.000 1.258 82 Y CB -0.470 37.739 38.460 -0.418 0.000 0.979 82 Y HN 0.120 nan 8.280 nan 0.000 0.549 83 A N 1.380 123.786 122.820 -0.690 0.000 2.019 83 A HA -0.150 4.171 4.320 0.001 0.000 0.219 83 A C 2.313 179.839 177.584 -0.096 0.000 1.164 83 A CA 1.507 53.289 52.037 -0.425 0.000 0.644 83 A CB -0.584 18.160 19.000 -0.426 0.000 0.805 83 A HN 0.575 nan 8.150 nan 0.000 0.449 84 R N -0.613 119.837 120.500 -0.083 0.000 2.073 84 R HA 0.074 4.415 4.340 0.001 0.000 0.229 84 R C 1.903 178.259 176.300 0.094 0.000 1.120 84 R CA 1.377 57.483 56.100 0.010 0.000 0.967 84 R CB -0.398 29.896 30.300 -0.010 0.000 0.862 84 R HN 0.543 nan 8.270 nan 0.000 0.436 85 I N 0.181 120.828 120.570 0.128 0.000 2.286 85 I HA -0.256 3.915 4.170 0.001 0.000 0.248 85 I C 1.739 178.083 176.117 0.377 0.000 1.115 85 I CA 1.113 62.547 61.300 0.223 0.000 1.392 85 I CB -0.206 37.944 38.000 0.250 0.000 1.065 85 I HN 0.032 nan 8.210 nan 0.000 0.418 86 F N 1.160 121.175 119.950 0.108 0.000 2.113 86 F HA -0.191 4.336 4.527 0.001 0.000 0.297 86 F C 2.624 178.481 175.800 0.094 0.000 1.103 86 F CA 1.390 59.459 58.000 0.116 0.000 1.248 86 F CB -1.041 38.050 39.000 0.152 0.000 0.999 86 F HN 0.132 nan 8.300 nan 0.000 0.475 87 E N 0.530 120.900 120.200 0.283 0.000 2.038 87 E HA -0.221 4.130 4.350 0.001 0.000 0.195 87 E C 2.365 179.056 176.600 0.152 0.000 1.000 87 E CA 1.595 58.104 56.400 0.181 0.000 0.803 87 E CB -0.306 29.469 29.700 0.126 0.000 0.750 87 E HN 0.355 nan 8.360 nan 0.000 0.448 88 I N 0.968 121.621 120.570 0.137 0.000 2.163 88 I HA -0.291 3.880 4.170 0.001 0.000 0.243 88 I C 2.620 178.802 176.117 0.108 0.000 1.085 88 I CA 1.824 63.189 61.300 0.108 0.000 1.347 88 I CB -0.498 37.555 38.000 0.089 0.000 1.044 88 I HN 0.312 nan 8.210 nan 0.000 0.408 89 T N -2.963 111.661 114.554 0.117 0.000 3.072 89 T HA -0.094 4.257 4.350 0.001 0.000 0.266 89 T C 1.342 176.103 174.700 0.101 0.000 1.127 89 T CA 0.751 62.903 62.100 0.088 0.000 1.107 89 T CB -0.357 68.549 68.868 0.063 0.000 0.910 89 T HN 0.203 nan 8.240 nan 0.000 0.513 90 D N 1.534 122.012 120.400 0.131 0.000 2.310 90 D HA 0.020 4.661 4.640 0.001 0.000 0.212 90 D C 2.153 178.597 176.300 0.239 0.000 0.965 90 D CA 0.423 54.522 54.000 0.165 0.000 0.879 90 D CB -0.170 40.731 40.800 0.168 0.000 0.921 90 D HN 0.457 nan 8.370 nan 0.000 0.510 91 R N -0.082 120.538 120.500 0.201 0.000 2.280 91 R HA 0.074 4.415 4.340 0.001 0.000 0.207 91 R C 1.010 177.398 176.300 0.147 0.000 1.043 91 R CA 0.236 56.473 56.100 0.229 0.000 1.006 91 R CB 0.071 30.457 30.300 0.144 0.000 0.885 91 R HN 0.188 nan 8.270 nan 0.000 0.467 92 L N 2.075 123.373 121.223 0.125 0.000 2.939 92 L HA 0.097 4.437 4.340 0.001 0.000 0.239 92 L C 0.817 177.766 176.870 0.132 0.000 1.325 92 L CA -0.380 54.521 54.840 0.102 0.000 1.170 92 L CB -0.328 41.789 42.059 0.098 0.000 1.538 92 L HN 0.160 nan 8.230 nan 0.000 0.452 93 F N -1.499 118.532 119.950 0.136 0.000 2.546 93 F HA 0.128 4.656 4.527 0.002 0.000 0.298 93 F C 1.739 177.565 175.800 0.043 0.000 1.120 93 F CA 0.461 58.513 58.000 0.086 0.000 1.456 93 F CB -0.656 38.386 39.000 0.071 0.000 1.088 93 F HN 0.040 nan 8.300 nan 0.000 0.572 94 G N -0.733 107.846 108.800 -0.368 0.000 2.939 94 G HA2 0.096 4.057 3.960 0.001 0.000 0.210 94 G HA3 0.096 4.057 3.960 0.001 0.000 0.210 94 G C 0.070 174.633 174.900 -0.561 0.000 1.160 94 G CA -0.040 44.796 45.100 -0.440 0.000 0.770 94 G HN 0.399 nan 8.290 nan 0.000 0.543 95 F N 0.765 120.671 119.950 -0.073 0.000 2.577 95 F HA 0.296 4.824 4.527 0.001 0.000 0.342 95 F C -1.354 174.444 175.800 -0.003 0.000 1.479 95 F CA -1.931 56.052 58.000 -0.028 0.000 1.110 95 F CB 1.820 40.797 39.000 -0.039 0.000 1.306 95 F HN -0.080 nan 8.300 nan 0.000 0.554 96 P HA -0.254 nan 4.420 nan 0.000 0.216 96 P C 1.698 179.037 177.300 0.065 0.000 1.150 96 P CA 2.038 65.191 63.100 0.089 0.000 0.843 96 P CB 0.123 31.860 31.700 0.062 0.000 0.787 97 S N -0.736 115.006 115.700 0.070 0.000 2.402 97 S HA -0.122 4.349 4.470 0.001 0.000 0.229 97 S C 2.061 176.696 174.600 0.058 0.000 1.021 97 S CA 0.833 59.062 58.200 0.048 0.000 0.974 97 S CB -1.551 61.680 63.200 0.052 0.000 0.800 97 S HN 0.004 nan 8.310 nan 0.000 0.484 98 L N 2.073 123.355 121.223 0.098 0.000 2.109 98 L HA 0.151 4.492 4.340 0.001 0.000 0.207 98 L C 2.544 179.442 176.870 0.047 0.000 1.086 98 L CA 1.796 56.680 54.840 0.072 0.000 0.760 98 L CB -0.796 41.309 42.059 0.076 0.000 0.910 98 L HN 0.394 nan 8.230 nan 0.000 0.437 99 K N -0.496 119.939 120.400 0.058 0.000 2.009 99 K HA -0.223 4.098 4.320 0.001 0.000 0.210 99 K C 1.982 178.572 176.600 -0.018 0.000 1.049 99 K CA 1.631 57.932 56.287 0.024 0.000 0.929 99 K CB -0.294 32.231 32.500 0.042 0.000 0.714 99 K HN 0.364 nan 8.250 nan 0.000 0.440 100 A N 1.188 124.000 122.820 -0.013 0.000 1.873 100 A HA -0.174 4.146 4.320 0.001 0.000 0.218 100 A C 2.422 180.022 177.584 0.027 0.000 1.193 100 A CA 2.317 54.338 52.037 -0.028 0.000 0.629 100 A CB -1.133 17.843 19.000 -0.040 0.000 0.826 100 A HN 0.561 nan 8.150 nan 0.000 0.447 101 A N -0.763 122.080 122.820 0.039 0.000 1.883 101 A HA -0.036 4.285 4.320 0.001 0.000 0.217 101 A C 2.253 179.898 177.584 0.102 0.000 1.186 101 A CA 2.005 54.088 52.037 0.078 0.000 0.624 101 A CB -1.017 18.018 19.000 0.058 0.000 0.822 101 A HN 0.473 nan 8.150 nan 0.000 0.444 102 V N -0.041 119.908 119.914 0.058 0.000 2.358 102 V HA -0.295 3.826 4.120 0.001 0.000 0.246 102 V C 2.614 178.751 176.094 0.070 0.000 1.047 102 V CA 2.154 64.486 62.300 0.054 0.000 1.035 102 V CB -0.952 30.891 31.823 0.033 0.000 0.658 102 V HN 0.636 nan 8.190 nan 0.000 0.452 103 Q N -1.069 118.743 119.800 0.020 0.000 2.079 103 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 103 Q C 2.174 178.227 176.000 0.088 0.000 0.974 103 Q CA 1.914 57.696 55.803 -0.035 0.000 0.840 103 Q CB -0.250 28.190 28.738 -0.497 0.000 0.898 103 Q HN 0.651 nan 8.270 nan 0.000 0.430 104 F N 1.161 121.109 119.950 -0.003 0.000 2.146 104 F HA -0.109 4.419 4.527 0.001 0.000 0.298 104 F C 2.200 178.021 175.800 0.035 0.000 1.096 104 F CA 1.169 59.189 58.000 0.033 0.000 1.275 104 F CB -0.234 38.776 39.000 0.018 0.000 1.008 104 F HN -0.004 nan 8.300 nan 0.000 0.480 105 A N -0.665 122.254 122.820 0.165 0.000 1.978 105 A HA -0.185 4.136 4.320 0.001 0.000 0.220 105 A C 2.160 179.713 177.584 -0.052 0.000 1.170 105 A CA 2.242 54.319 52.037 0.067 0.000 0.636 105 A CB -1.390 17.646 19.000 0.060 0.000 0.810 105 A HN 0.434 nan 8.150 nan 0.000 0.448 106 T N 0.396 114.945 114.554 -0.009 0.000 2.746 106 T HA -0.066 4.285 4.350 0.001 0.000 0.267 106 T C 1.785 176.425 174.700 -0.101 0.000 1.039 106 T CA 1.443 63.545 62.100 0.004 0.000 1.142 106 T CB -0.323 68.636 68.868 0.153 0.000 0.866 106 T HN 0.397 nan 8.240 nan 0.000 0.444 107 L N 0.727 121.828 121.223 -0.204 0.000 2.109 107 L HA -0.063 4.277 4.340 0.001 0.000 0.207 107 L C 2.554 179.195 176.870 -0.382 0.000 1.086 107 L CA 1.303 55.932 54.840 -0.351 0.000 0.760 107 L CB -0.603 41.193 42.059 -0.438 0.000 0.910 107 L HN 0.244 nan 8.230 nan 0.000 0.437 108 D N 0.374 120.489 120.400 -0.475 0.000 2.104 108 D HA -0.198 4.443 4.640 0.001 0.000 0.194 108 D C 2.146 178.356 176.300 -0.149 0.000 0.994 108 D CA 1.564 55.376 54.000 -0.313 0.000 0.830 108 D CB 0.179 40.891 40.800 -0.147 0.000 0.959 108 D HN 0.243 nan 8.370 nan 0.000 0.452 109 A N -0.097 122.648 122.820 -0.125 0.000 1.873 109 A HA -0.082 4.239 4.320 0.001 0.000 0.215 109 A C 2.177 179.719 177.584 -0.070 0.000 1.186 109 A CA 1.408 53.397 52.037 -0.081 0.000 0.616 109 A CB -0.936 18.018 19.000 -0.077 0.000 0.823 109 A HN 0.383 nan 8.150 nan 0.000 0.442 110 L N 0.974 122.142 121.223 -0.092 0.000 2.017 110 L HA -0.148 4.193 4.340 0.001 0.000 0.208 110 L C 2.718 179.548 176.870 -0.067 0.000 1.073 110 L CA 2.887 57.684 54.840 -0.072 0.000 0.745 110 L CB -0.710 41.290 42.059 -0.098 0.000 0.894 110 L HN 0.492 nan 8.230 nan 0.000 0.432 111 S N -1.575 114.066 115.700 -0.099 0.000 2.419 111 S HA -0.246 4.225 4.470 0.001 0.000 0.233 111 S C 1.853 176.440 174.600 -0.022 0.000 1.016 111 S CA 1.258 59.420 58.200 -0.062 0.000 0.974 111 S CB -0.636 62.509 63.200 -0.092 0.000 0.786 111 S HN 0.685 nan 8.310 nan 0.000 0.492 112 Q N 0.946 120.731 119.800 -0.025 0.000 2.083 112 Q HA -0.014 4.327 4.340 0.001 0.000 0.198 112 Q C 2.218 178.220 176.000 0.004 0.000 0.969 112 Q CA 1.356 57.160 55.803 0.002 0.000 0.838 112 Q CB -0.174 28.568 28.738 0.006 0.000 0.900 112 Q HN 0.714 nan 8.270 nan 0.000 0.436 113 E N 0.394 120.591 120.200 -0.006 0.000 2.268 113 E HA -0.105 4.246 4.350 0.001 0.000 0.195 113 E C 1.558 178.160 176.600 0.003 0.000 0.995 113 E CA 0.593 56.992 56.400 -0.001 0.000 0.836 113 E CB 0.135 29.832 29.700 -0.004 0.000 0.763 113 E HN 0.357 nan 8.360 nan 0.000 0.491 114 L N -0.325 120.900 121.223 0.002 0.000 2.592 114 L HA 0.161 4.502 4.340 0.001 0.000 0.227 114 L C 1.160 178.039 176.870 0.015 0.000 1.127 114 L CA 0.217 55.062 54.840 0.008 0.000 0.884 114 L CB 0.071 42.135 42.059 0.008 0.000 1.065 114 L HN 0.195 nan 8.230 nan 0.000 0.457 115 G N 0.852 109.664 108.800 0.019 0.000 2.198 115 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 115 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 115 G C 0.188 175.114 174.900 0.043 0.000 1.042 115 G CA 0.670 45.786 45.100 0.027 0.000 0.791 115 G HN 0.360 nan 8.290 nan 0.000 0.502 116 T N -1.850 112.740 114.554 0.060 0.000 2.618 116 T HA 0.673 5.024 4.350 0.001 0.000 0.286 116 T C -0.517 174.266 174.700 0.138 0.000 1.027 116 T CA 0.068 62.239 62.100 0.118 0.000 1.063 116 T CB 1.280 70.222 68.868 0.123 0.000 1.440 116 T HN 0.322 nan 8.240 nan 0.000 0.505 117 Q N 0.203 120.145 119.800 0.236 0.000 2.359 117 Q HA 0.515 4.856 4.340 0.001 0.000 0.275 117 Q C 1.173 177.188 176.000 0.025 0.000 1.082 117 Q CA -0.888 54.989 55.803 0.123 0.000 0.849 117 Q CB 2.051 30.908 28.738 0.198 0.000 1.377 117 Q HN 0.417 nan 8.270 nan 0.000 0.452 118 V N 0.254 120.084 119.914 -0.140 0.000 2.332 118 V HA -0.329 3.791 4.120 0.001 0.000 0.248 118 V C 2.322 178.420 176.094 0.007 0.000 1.055 118 V CA 2.380 64.588 62.300 -0.153 0.000 1.038 118 V CB -0.982 30.644 31.823 -0.329 0.000 0.651 118 V HN 1.093 nan 8.190 nan 0.000 0.450 119 C N -0.443 118.949 119.300 0.153 0.000 2.413 119 C HA -0.224 4.237 4.460 0.001 0.000 0.276 119 C C 2.525 177.440 174.990 -0.124 0.000 1.248 119 C CA 0.770 59.783 59.018 -0.008 0.000 1.742 119 C CB -1.722 25.922 27.740 -0.161 0.000 2.017 119 C HN 0.547 nan 8.230 nan 0.000 0.481 120 Y N 0.902 121.255 120.300 0.088 0.000 2.314 120 Y HA 0.094 4.645 4.550 0.001 0.000 0.293 120 Y C 2.472 178.379 175.900 0.011 0.000 1.129 120 Y CA 0.990 59.114 58.100 0.040 0.000 1.201 120 Y CB -0.967 37.517 38.460 0.040 0.000 0.999 120 Y HN 0.249 nan 8.280 nan 0.000 0.541 121 L N -0.332 120.959 121.223 0.113 0.000 2.131 121 L HA -0.138 4.203 4.340 0.001 0.000 0.210 121 L C 1.655 178.531 176.870 0.009 0.000 1.092 121 L CA 1.634 56.494 54.840 0.033 0.000 0.759 121 L CB -0.508 41.521 42.059 -0.050 0.000 0.903 121 L HN 0.190 nan 8.230 nan 0.000 0.435 122 L N -1.443 119.777 121.223 -0.005 0.000 2.591 122 L HA 0.250 4.591 4.340 0.001 0.000 0.228 122 L C 1.479 178.328 176.870 -0.034 0.000 1.133 122 L CA 0.611 55.427 54.840 -0.041 0.000 0.880 122 L CB -0.388 41.613 42.059 -0.097 0.000 1.033 122 L HN 0.491 nan 8.230 nan 0.000 0.450 123 G N -1.207 107.607 108.800 0.023 0.000 2.336 123 G HA2 -0.189 3.772 3.960 0.001 0.000 0.194 123 G HA3 -0.189 3.772 3.960 0.001 0.000 0.194 123 G C 0.846 175.796 174.900 0.083 0.000 0.999 123 G CA -0.276 44.845 45.100 0.035 0.000 0.669 123 G HN 0.433 nan 8.290 nan 0.000 0.482 124 G N 0.750 109.612 108.800 0.104 0.000 2.412 124 G HA2 -0.215 3.746 3.960 0.001 0.000 0.297 124 G HA3 -0.215 3.746 3.960 0.001 0.000 0.297 124 G C 0.896 175.863 174.900 0.113 0.000 0.965 124 G CA 1.580 46.785 45.100 0.175 0.000 1.134 124 G HN 1.263 nan 8.290 nan 0.000 0.511 125 K N -0.556 119.867 120.400 0.037 0.000 2.057 125 K HA 0.042 4.363 4.320 0.001 0.000 0.206 125 K C 1.506 178.123 176.600 0.030 0.000 1.050 125 K CA 1.259 57.560 56.287 0.022 0.000 0.935 125 K CB 0.057 32.550 32.500 -0.012 0.000 0.715 125 K HN 0.621 nan 8.250 nan 0.000 0.439 126 R N -0.388 120.125 120.500 0.022 0.000 2.854 126 R HA 0.246 4.586 4.340 0.001 0.000 0.271 126 R C -0.411 175.897 176.300 0.013 0.000 0.996 126 R CA -0.614 55.497 56.100 0.019 0.000 0.961 126 R CB 1.537 31.846 30.300 0.014 0.000 1.182 126 R HN 0.018 nan 8.270 nan 0.000 0.479 127 D N 0.283 120.693 120.400 0.017 0.000 2.389 127 D HA 0.028 4.669 4.640 0.001 0.000 0.206 127 D C -0.299 175.992 176.300 -0.015 0.000 1.055 127 D CA 0.772 54.783 54.000 0.020 0.000 0.856 127 D CB 0.874 41.703 40.800 0.048 0.000 0.957 127 D HN 0.471 nan 8.370 nan 0.000 0.509 128 E N 0.726 120.907 120.200 -0.031 0.000 2.372 128 E HA 0.454 4.805 4.350 0.001 0.000 0.279 128 E C -1.336 175.209 176.600 -0.092 0.000 0.946 128 E CA -0.695 55.672 56.400 -0.056 0.000 0.769 128 E CB 2.074 31.753 29.700 -0.034 0.000 1.230 128 E HN 0.007 nan 8.360 nan 0.000 0.442 129 I N -0.776 119.695 120.570 -0.165 0.000 3.074 129 I HA 0.654 4.825 4.170 0.001 0.000 0.310 129 I C -1.161 174.814 176.117 -0.235 0.000 1.153 129 I CA -0.889 60.222 61.300 -0.315 0.000 0.993 129 I CB 2.305 39.870 38.000 -0.725 0.000 1.237 129 I HN 0.532 nan 8.210 nan 0.000 0.443 130 E N 1.650 121.736 120.200 -0.189 0.000 2.224 130 E HA 0.401 4.752 4.350 0.001 0.000 0.265 130 E C -1.414 175.262 176.600 0.127 0.000 0.878 130 E CA -0.527 55.872 56.400 -0.002 0.000 0.759 130 E CB 2.207 31.944 29.700 0.062 0.000 1.164 130 E HN 0.773 nan 8.360 nan 0.000 0.414 131 T N 2.496 117.154 114.554 0.174 0.000 2.943 131 T HA 0.285 4.636 4.350 0.001 0.000 0.284 131 T C -0.470 174.446 174.700 0.359 0.000 1.015 131 T CA -0.663 61.596 62.100 0.266 0.000 1.042 131 T CB 0.923 69.944 68.868 0.254 0.000 1.055 131 T HN 0.610 nan 8.240 nan 0.000 0.500 132 D N 1.701 122.257 120.400 0.261 0.000 2.529 132 D HA 0.474 5.115 4.640 0.001 0.000 0.273 132 D C -0.456 175.807 176.300 -0.062 0.000 1.197 132 D CA -0.606 53.506 54.000 0.187 0.000 1.070 132 D CB 0.629 41.491 40.800 0.104 0.000 1.134 132 D HN 0.534 nan 8.370 nan 0.000 0.590 133 K N -1.442 118.779 120.400 -0.297 0.000 2.469 133 K HA 0.452 4.773 4.320 0.001 0.000 0.254 133 K C -1.277 175.181 176.600 -0.236 0.000 0.939 133 K CA -0.705 55.276 56.287 -0.508 0.000 0.812 133 K CB 1.870 33.651 32.500 -1.198 0.000 1.301 133 K HN 0.493 nan 8.250 nan 0.000 0.433 134 T N 1.785 116.239 114.554 -0.167 0.000 2.845 134 T HA 0.259 4.610 4.350 0.001 0.000 0.288 134 T C -0.586 174.069 174.700 -0.075 0.000 0.980 134 T CA -0.559 61.486 62.100 -0.092 0.000 1.071 134 T CB 1.203 70.032 68.868 -0.065 0.000 0.941 134 T HN 0.220 nan 8.240 nan 0.000 0.487 135 V N 3.645 123.530 119.914 -0.048 0.000 2.294 135 V HA 0.493 4.614 4.120 0.001 0.000 0.272 135 V C 1.046 177.116 176.094 -0.040 0.000 1.027 135 V CA -0.662 61.616 62.300 -0.036 0.000 0.823 135 V CB 0.783 32.595 31.823 -0.018 0.000 1.030 135 V HN 1.064 nan 8.190 nan 0.000 0.457 136 G N 4.318 113.090 108.800 -0.046 0.000 2.653 136 G HA2 0.482 4.443 3.960 0.001 0.000 0.265 136 G HA3 0.482 4.443 3.960 0.001 0.000 0.265 136 G C -0.061 174.811 174.900 -0.047 0.000 1.237 136 G CA -0.763 44.306 45.100 -0.053 0.000 0.946 136 G HN 0.610 nan 8.290 nan 0.000 0.522 137 I N 0.956 121.494 120.570 -0.052 0.000 2.533 137 I HA 0.206 4.377 4.170 0.001 0.000 0.284 137 I C 0.073 176.167 176.117 -0.037 0.000 1.109 137 I CA 0.498 61.772 61.300 -0.044 0.000 1.412 137 I CB 0.669 38.638 38.000 -0.050 0.000 1.396 137 I HN 0.368 nan 8.210 nan 0.000 0.543 138 D N 2.910 123.294 120.400 -0.027 0.000 2.792 138 D HA 0.131 4.771 4.640 0.001 0.000 0.335 138 D C -0.857 175.434 176.300 -0.015 0.000 1.353 138 D CA -0.295 53.691 54.000 -0.022 0.000 0.839 138 D CB 1.734 42.521 40.800 -0.022 0.000 1.396 138 D HN 0.488 nan 8.370 nan 0.000 0.479 139 T N -0.953 113.594 114.554 -0.011 0.000 2.903 139 T HA 0.161 4.512 4.350 0.001 0.000 0.314 139 T C 1.908 176.603 174.700 -0.008 0.000 1.078 139 T CA -0.385 61.710 62.100 -0.008 0.000 1.114 139 T CB 0.634 69.499 68.868 -0.006 0.000 0.987 139 T HN 0.173 nan 8.240 nan 0.000 0.548 140 V N 2.015 121.926 119.914 -0.006 0.000 2.370 140 V HA -0.218 3.903 4.120 0.001 0.000 0.252 140 V C 2.748 178.835 176.094 -0.012 0.000 1.068 140 V CA 2.226 64.520 62.300 -0.009 0.000 1.061 140 V CB -1.084 30.734 31.823 -0.008 0.000 0.656 140 V HN 0.942 nan 8.190 nan 0.000 0.455 141 E N 0.186 120.381 120.200 -0.009 0.000 2.028 141 E HA -0.190 4.161 4.350 0.001 0.000 0.191 141 E C 2.176 178.772 176.600 -0.006 0.000 0.988 141 E CA 1.335 57.730 56.400 -0.007 0.000 0.799 141 E CB -0.269 29.428 29.700 -0.005 0.000 0.755 141 E HN 0.606 nan 8.360 nan 0.000 0.447 142 N N 0.864 119.561 118.700 -0.006 0.000 2.223 142 N HA -0.123 4.618 4.740 0.001 0.000 0.185 142 N C 1.773 177.279 175.510 -0.007 0.000 1.016 142 N CA 0.799 53.845 53.050 -0.005 0.000 0.863 142 N CB -0.170 38.312 38.487 -0.008 0.000 0.983 142 N HN 0.132 nan 8.380 nan 0.000 0.429 143 R N 0.579 121.073 120.500 -0.011 0.000 2.088 143 R HA -0.083 4.258 4.340 0.001 0.000 0.232 143 R C 2.226 178.519 176.300 -0.012 0.000 1.136 143 R CA 1.258 57.350 56.100 -0.015 0.000 0.926 143 R CB -0.895 29.394 30.300 -0.019 0.000 0.837 143 R HN 0.051 nan 8.270 nan 0.000 0.429 144 V N 1.844 121.749 119.914 -0.016 0.000 2.392 144 V HA -0.266 3.855 4.120 0.001 0.000 0.249 144 V C 2.359 178.453 176.094 0.000 0.000 1.059 144 V CA 1.843 64.133 62.300 -0.017 0.000 1.051 144 V CB -0.382 31.427 31.823 -0.024 0.000 0.658 144 V HN 0.282 nan 8.190 nan 0.000 0.455 145 K N 0.088 120.490 120.400 0.004 0.000 2.097 145 K HA -0.242 4.079 4.320 0.001 0.000 0.206 145 K C 2.170 178.785 176.600 0.026 0.000 1.049 145 K CA 2.321 58.617 56.287 0.015 0.000 0.933 145 K CB -0.302 32.205 32.500 0.011 0.000 0.717 145 K HN 0.762 nan 8.250 nan 0.000 0.442 146 E N -0.310 119.900 120.200 0.017 0.000 2.072 146 E HA -0.116 4.235 4.350 0.001 0.000 0.191 146 E C 1.820 178.444 176.600 0.040 0.000 0.985 146 E CA 0.899 57.312 56.400 0.021 0.000 0.801 146 E CB -0.070 29.631 29.700 0.002 0.000 0.750 146 E HN 0.353 nan 8.360 nan 0.000 0.452 147 A N 1.414 124.257 122.820 0.037 0.000 1.908 147 A HA -0.245 4.076 4.320 0.001 0.000 0.218 147 A C 2.027 179.683 177.584 0.121 0.000 1.181 147 A CA 1.766 53.842 52.037 0.066 0.000 0.627 147 A CB -0.397 18.620 19.000 0.029 0.000 0.818 147 A HN 0.136 nan 8.150 nan 0.000 0.445 148 K N -0.553 119.903 120.400 0.094 0.000 2.057 148 K HA -0.162 4.159 4.320 0.001 0.000 0.207 148 K C 2.255 178.961 176.600 0.176 0.000 1.049 148 K CA 1.616 57.985 56.287 0.136 0.000 0.931 148 K CB -0.162 32.389 32.500 0.085 0.000 0.714 148 K HN 0.519 nan 8.250 nan 0.000 0.440 149 K N 1.283 121.757 120.400 0.123 0.000 2.009 149 K HA -0.150 4.171 4.320 0.001 0.000 0.210 149 K C 2.058 178.755 176.600 0.161 0.000 1.049 149 K CA 1.385 57.741 56.287 0.116 0.000 0.929 149 K CB -0.104 32.442 32.500 0.077 0.000 0.714 149 K HN 0.047 nan 8.250 nan 0.000 0.440 150 I N 0.317 120.988 120.570 0.168 0.000 2.127 150 I HA -0.281 3.890 4.170 0.001 0.000 0.241 150 I C 2.292 178.628 176.117 0.366 0.000 1.075 150 I CA 1.217 62.655 61.300 0.229 0.000 1.334 150 I CB -0.363 37.697 38.000 0.099 0.000 1.040 150 I HN 0.167 nan 8.210 nan 0.000 0.405 151 F N 1.711 121.756 119.950 0.159 0.000 2.161 151 F HA -0.264 4.264 4.527 0.001 0.000 0.300 151 F C 2.543 178.409 175.800 0.110 0.000 1.089 151 F CA 2.073 60.157 58.000 0.141 0.000 1.282 151 F CB -0.313 38.748 39.000 0.102 0.000 1.010 151 F HN 0.107 nan 8.300 nan 0.000 0.485 152 E N 0.209 120.507 120.200 0.164 0.000 2.110 152 E HA -0.224 4.126 4.350 0.001 0.000 0.193 152 E C 1.740 178.332 176.600 -0.014 0.000 0.988 152 E CA 1.511 57.938 56.400 0.045 0.000 0.804 152 E CB -0.262 29.494 29.700 0.094 0.000 0.745 152 E HN 0.583 nan 8.360 nan 0.000 0.458 153 E N -0.972 119.266 120.200 0.064 0.000 2.516 153 E HA -0.022 4.329 4.350 0.001 0.000 0.199 153 E C 1.041 177.546 176.600 -0.157 0.000 1.069 153 E CA 0.411 56.825 56.400 0.024 0.000 0.876 153 E CB 0.263 30.080 29.700 0.195 0.000 0.843 153 E HN 0.517 nan 8.360 nan 0.000 0.530 154 G N 0.959 109.642 108.800 -0.196 0.000 2.184 154 G HA2 -0.238 3.723 3.960 0.001 0.000 0.206 154 G HA3 -0.238 3.723 3.960 0.001 0.000 0.206 154 G C -0.038 174.658 174.900 -0.340 0.000 0.995 154 G CA -0.570 44.337 45.100 -0.322 0.000 0.651 154 G HN 0.164 nan 8.290 nan 0.000 0.511 155 F N 1.332 121.239 119.950 -0.071 0.000 2.504 155 F HA 0.552 5.080 4.527 0.001 0.000 0.369 155 F C 1.619 177.436 175.800 0.029 0.000 1.082 155 F CA -0.223 57.778 58.000 0.003 0.000 1.216 155 F CB 0.895 39.928 39.000 0.055 0.000 1.108 155 F HN -0.139 nan 8.300 nan 0.000 0.554 156 R N 2.068 122.683 120.500 0.191 0.000 2.472 156 R HA 0.276 4.617 4.340 0.001 0.000 0.279 156 R C -1.031 175.363 176.300 0.156 0.000 0.953 156 R CA 0.101 56.302 56.100 0.168 0.000 1.088 156 R CB 0.482 30.830 30.300 0.080 0.000 1.197 156 R HN 0.328 nan 8.270 nan 0.000 0.536 157 V N 2.254 122.288 119.914 0.200 0.000 2.482 157 V HA 0.466 4.586 4.120 0.001 0.000 0.295 157 V C -0.236 175.936 176.094 0.129 0.000 1.026 157 V CA -0.677 61.703 62.300 0.133 0.000 0.856 157 V CB 2.459 34.415 31.823 0.222 0.000 1.001 157 V HN -0.013 nan 8.190 nan 0.000 0.424 158 I N 4.368 124.986 120.570 0.080 0.000 2.406 158 I HA 0.481 4.652 4.170 0.001 0.000 0.290 158 I C -0.019 176.149 176.117 0.084 0.000 0.999 158 I CA -0.638 60.731 61.300 0.115 0.000 1.124 158 I CB 1.868 40.002 38.000 0.224 0.000 1.289 158 I HN 0.482 nan 8.210 nan 0.000 0.441 159 K N 7.453 127.866 120.400 0.021 0.000 2.227 159 K HA 0.579 4.899 4.320 0.001 0.000 0.280 159 K C -1.063 175.537 176.600 -0.001 0.000 1.041 159 K CA -0.421 55.863 56.287 -0.005 0.000 0.905 159 K CB 0.907 33.387 32.500 -0.032 0.000 1.068 159 K HN 0.562 nan 8.250 nan 0.000 0.470 160 I N 4.821 125.393 120.570 0.003 0.000 2.382 160 I HA 0.243 4.414 4.170 0.001 0.000 0.286 160 I C -0.227 175.872 176.117 -0.029 0.000 1.002 160 I CA -0.846 60.448 61.300 -0.010 0.000 1.135 160 I CB 1.689 39.685 38.000 -0.006 0.000 1.288 160 I HN 0.412 nan 8.210 nan 0.000 0.448 161 K N 5.880 126.252 120.400 -0.046 0.000 2.234 161 K HA 0.606 4.927 4.320 0.001 0.000 0.282 161 K C -0.318 176.230 176.600 -0.086 0.000 1.039 161 K CA -0.376 55.867 56.287 -0.074 0.000 0.928 161 K CB 1.849 34.305 32.500 -0.075 0.000 1.039 161 K HN 0.530 nan 8.250 nan 0.000 0.470 162 V N -1.749 118.077 119.914 -0.147 0.000 3.065 162 V HA 0.853 4.974 4.120 0.001 0.000 0.312 162 V C 0.435 176.338 176.094 -0.320 0.000 1.412 162 V CA 0.067 62.258 62.300 -0.181 0.000 1.039 162 V CB 1.236 32.931 31.823 -0.213 0.000 1.077 162 V HN 0.834 nan 8.190 nan 0.000 0.473 163 G N 0.103 108.644 108.800 -0.432 0.000 2.336 163 G HA2 -0.162 3.799 3.960 0.001 0.000 0.194 163 G HA3 -0.162 3.799 3.960 0.001 0.000 0.194 163 G C 0.444 175.159 174.900 -0.308 0.000 0.999 163 G CA 0.673 45.354 45.100 -0.698 0.000 0.669 163 G HN 1.395 nan 8.290 nan 0.000 0.482 164 E N -0.429 119.708 120.200 -0.105 0.000 2.498 164 E HA 0.266 4.617 4.350 0.001 0.000 0.203 164 E C 0.407 177.044 176.600 0.062 0.000 1.013 164 E CA -0.107 56.283 56.400 -0.016 0.000 0.927 164 E CB 0.495 30.175 29.700 -0.033 0.000 1.012 164 E HN 0.212 nan 8.360 nan 0.000 0.482 165 N N 1.351 120.122 118.700 0.117 0.000 2.827 165 N HA 0.034 4.775 4.740 0.001 0.000 0.240 165 N C 0.148 175.769 175.510 0.185 0.000 1.352 165 N CA -0.181 52.945 53.050 0.125 0.000 0.760 165 N CB 1.494 40.024 38.487 0.072 0.000 1.426 165 N HN 0.115 nan 8.380 nan 0.000 0.561 166 L N 3.988 125.345 121.223 0.222 0.000 1.991 166 L HA -0.166 4.175 4.340 0.001 0.000 0.221 166 L C 2.207 179.167 176.870 0.151 0.000 1.079 166 L CA 2.211 57.151 54.840 0.167 0.000 0.778 166 L CB -0.439 41.614 42.059 -0.010 0.000 0.893 166 L HN 0.582 nan 8.230 nan 0.000 0.437 167 K N -0.821 119.633 120.400 0.090 0.000 2.063 167 K HA -0.209 4.112 4.320 0.001 0.000 0.208 167 K C 1.994 178.638 176.600 0.073 0.000 1.048 167 K CA 1.984 58.309 56.287 0.064 0.000 0.928 167 K CB -0.171 32.352 32.500 0.038 0.000 0.713 167 K HN 0.567 nan 8.250 nan 0.000 0.442 168 E N 0.108 120.355 120.200 0.079 0.000 2.152 168 E HA -0.140 4.211 4.350 0.001 0.000 0.192 168 E C 1.547 178.204 176.600 0.095 0.000 0.983 168 E CA 0.891 57.331 56.400 0.066 0.000 0.818 168 E CB 0.088 29.817 29.700 0.050 0.000 0.758 168 E HN 0.362 nan 8.360 nan 0.000 0.467 169 D N 0.913 121.409 120.400 0.161 0.000 2.117 169 D HA -0.125 4.516 4.640 0.001 0.000 0.198 169 D C 2.019 178.501 176.300 0.303 0.000 0.982 169 D CA 0.841 54.982 54.000 0.236 0.000 0.828 169 D CB -0.119 40.872 40.800 0.319 0.000 0.967 169 D HN 0.205 nan 8.370 nan 0.000 0.464 170 I N 1.131 121.859 120.570 0.263 0.000 2.226 170 I HA -0.234 3.937 4.170 0.001 0.000 0.245 170 I C 2.540 178.658 176.117 0.003 0.000 1.100 170 I CA 1.097 62.442 61.300 0.074 0.000 1.374 170 I CB -0.279 37.718 38.000 -0.006 0.000 1.057 170 I HN 0.025 nan 8.210 nan 0.000 0.413 171 E N 1.538 121.750 120.200 0.020 0.000 2.077 171 E HA -0.245 4.106 4.350 0.001 0.000 0.193 171 E C 2.274 178.862 176.600 -0.019 0.000 0.989 171 E CA 1.367 57.761 56.400 -0.009 0.000 0.800 171 E CB -0.004 29.696 29.700 0.001 0.000 0.746 171 E HN 0.478 nan 8.360 nan 0.000 0.452 172 A N 0.662 123.486 122.820 0.007 0.000 1.902 172 A HA -0.126 4.195 4.320 0.001 0.000 0.217 172 A C 2.411 179.963 177.584 -0.053 0.000 1.181 172 A CA 1.454 53.484 52.037 -0.011 0.000 0.623 172 A CB -0.649 18.360 19.000 0.015 0.000 0.818 172 A HN 0.230 nan 8.150 nan 0.000 0.443 173 V N -0.013 119.874 119.914 -0.046 0.000 2.358 173 V HA -0.255 3.866 4.120 0.001 0.000 0.246 173 V C 2.509 178.469 176.094 -0.223 0.000 1.047 173 V CA 2.260 64.472 62.300 -0.146 0.000 1.035 173 V CB -0.668 31.087 31.823 -0.113 0.000 0.658 173 V HN 0.767 nan 8.190 nan 0.000 0.452 174 E N -0.072 120.033 120.200 -0.159 0.000 2.051 174 E HA -0.241 4.110 4.350 0.001 0.000 0.192 174 E C 2.233 178.751 176.600 -0.137 0.000 0.991 174 E CA 1.301 57.609 56.400 -0.152 0.000 0.799 174 E CB 0.011 29.646 29.700 -0.108 0.000 0.748 174 E HN 0.536 nan 8.360 nan 0.000 0.449 175 E N 0.496 120.632 120.200 -0.106 0.000 2.110 175 E HA -0.163 4.188 4.350 0.001 0.000 0.193 175 E C 2.195 178.731 176.600 -0.108 0.000 0.988 175 E CA 0.790 57.138 56.400 -0.087 0.000 0.804 175 E CB -0.193 29.471 29.700 -0.060 0.000 0.745 175 E HN 0.467 nan 8.360 nan 0.000 0.458 176 I N 0.849 121.334 120.570 -0.142 0.000 2.315 176 I HA -0.205 3.966 4.170 0.001 0.000 0.248 176 I C 2.380 178.371 176.117 -0.210 0.000 1.117 176 I CA 0.888 62.093 61.300 -0.159 0.000 1.404 176 I CB -0.269 37.623 38.000 -0.180 0.000 1.071 176 I HN -0.012 nan 8.210 nan 0.000 0.419 177 A N 0.829 123.463 122.820 -0.310 0.000 1.933 177 A HA -0.209 4.112 4.320 0.001 0.000 0.218 177 A C 2.291 179.808 177.584 -0.112 0.000 1.175 177 A CA 1.474 53.353 52.037 -0.264 0.000 0.628 177 A CB -0.392 18.423 19.000 -0.309 0.000 0.814 177 A HN 0.300 nan 8.150 nan 0.000 0.444 178 K N -0.329 120.002 120.400 -0.116 0.000 2.063 178 K HA -0.119 4.202 4.320 0.001 0.000 0.208 178 K C 1.518 178.059 176.600 -0.097 0.000 1.048 178 K CA 1.776 58.011 56.287 -0.086 0.000 0.928 178 K CB -0.345 32.111 32.500 -0.072 0.000 0.713 178 K HN 0.545 nan 8.250 nan 0.000 0.442 179 V N -1.320 118.525 119.914 -0.116 0.000 3.514 179 V HA 0.116 4.237 4.120 0.001 0.000 0.301 179 V C 0.631 176.545 176.094 -0.300 0.000 1.346 179 V CA 0.706 62.923 62.300 -0.138 0.000 1.156 179 V CB -0.177 31.598 31.823 -0.080 0.000 1.029 179 V HN 0.281 nan 8.190 nan 0.000 0.428 180 T N -2.749 111.576 114.554 -0.381 0.000 3.541 180 T HA 0.363 4.714 4.350 0.001 0.000 0.309 180 T C 0.338 174.667 174.700 -0.619 0.000 0.973 180 T CA -0.529 61.058 62.100 -0.855 0.000 0.993 180 T CB -0.281 68.350 68.868 -0.396 0.000 1.206 180 T HN 0.448 nan 8.240 nan 0.000 0.489 181 R N 1.024 121.330 120.500 -0.324 0.000 2.504 181 R HA 0.385 4.726 4.340 0.001 0.000 0.291 181 R C 1.478 177.763 176.300 -0.025 0.000 0.974 181 R CA 1.539 57.580 56.100 -0.099 0.000 1.077 181 R CB -0.101 30.174 30.300 -0.041 0.000 0.926 181 R HN 0.672 nan 8.270 nan 0.000 0.407 182 G N 0.628 109.453 108.800 0.042 0.000 2.211 182 G HA2 -0.207 3.753 3.960 0.001 0.000 0.201 182 G HA3 -0.207 3.753 3.960 0.001 0.000 0.201 182 G C -0.018 174.962 174.900 0.133 0.000 0.997 182 G CA -0.180 44.999 45.100 0.132 0.000 0.652 182 G HN 0.853 nan 8.290 nan 0.000 0.500 183 A N 0.020 122.859 122.820 0.032 0.000 2.281 183 A HA 0.843 5.164 4.320 0.001 0.000 0.329 183 A C 0.146 177.414 177.584 -0.528 0.000 1.122 183 A CA -0.323 51.666 52.037 -0.080 0.000 0.850 183 A CB 1.016 20.044 19.000 0.046 0.000 1.207 183 A HN 0.263 nan 8.150 nan 0.000 0.495 184 K N -0.224 119.909 120.400 -0.445 0.000 2.123 184 K HA 0.562 4.883 4.320 0.001 0.000 0.248 184 K C -1.764 174.413 176.600 -0.705 0.000 0.969 184 K CA -0.196 55.780 56.287 -0.518 0.000 0.882 184 K CB 1.296 33.727 32.500 -0.116 0.000 1.080 184 K HN 0.616 nan 8.250 nan 0.000 0.441 185 Y N 0.896 121.126 120.300 -0.116 0.000 2.409 185 Y HA 0.452 5.003 4.550 0.001 0.000 0.343 185 Y C -0.093 175.662 175.900 -0.242 0.000 0.973 185 Y CA -0.851 57.157 58.100 -0.154 0.000 1.064 185 Y CB 1.185 39.559 38.460 -0.144 0.000 1.207 185 Y HN 0.263 nan 8.280 nan 0.000 0.452 186 I N 3.819 124.351 120.570 -0.063 0.000 2.382 186 I HA 0.404 4.575 4.170 0.001 0.000 0.286 186 I C -1.080 175.015 176.117 -0.036 0.000 1.002 186 I CA -0.916 60.296 61.300 -0.147 0.000 1.135 186 I CB 1.424 39.291 38.000 -0.222 0.000 1.288 186 I HN 0.292 nan 8.210 nan 0.000 0.448 187 V N 5.277 125.198 119.914 0.011 0.000 2.370 187 V HA 0.288 4.409 4.120 0.001 0.000 0.283 187 V C -0.363 175.774 176.094 0.073 0.000 1.023 187 V CA -0.488 61.853 62.300 0.068 0.000 0.857 187 V CB 1.737 33.659 31.823 0.165 0.000 0.985 187 V HN 0.587 nan 8.190 nan 0.000 0.443 188 D N 4.049 124.439 120.400 -0.015 0.000 2.441 188 D HA 0.499 5.139 4.640 0.001 0.000 0.231 188 D C 0.605 176.822 176.300 -0.138 0.000 1.073 188 D CA -0.338 53.623 54.000 -0.064 0.000 0.850 188 D CB 2.087 42.843 40.800 -0.073 0.000 1.062 188 D HN 0.559 nan 8.370 nan 0.000 0.524 189 A N 3.798 126.500 122.820 -0.198 0.000 2.238 189 A HA 0.026 4.347 4.320 0.001 0.000 0.208 189 A C 0.827 178.203 177.584 -0.348 0.000 1.177 189 A CA -0.071 51.733 52.037 -0.387 0.000 0.804 189 A CB -0.622 18.052 19.000 -0.542 0.000 0.823 189 A HN 0.766 nan 8.150 nan 0.000 0.482 190 N N -0.890 117.676 118.700 -0.223 0.000 2.707 190 N HA -0.256 4.485 4.740 0.001 0.000 0.253 190 N C 0.305 175.710 175.510 -0.175 0.000 0.998 190 N CA 1.017 53.963 53.050 -0.172 0.000 0.751 190 N CB -1.499 36.901 38.487 -0.146 0.000 0.920 190 N HN 0.653 nan 8.380 nan 0.000 0.539 191 M N -4.457 115.036 119.600 -0.178 0.000 2.856 191 M HA -0.257 4.223 4.480 0.001 0.000 0.189 191 M C 1.344 177.556 176.300 -0.146 0.000 0.612 191 M CA 1.290 56.508 55.300 -0.137 0.000 0.673 191 M CB -1.937 30.606 32.600 -0.095 0.000 2.440 191 M HN 0.470 nan 8.290 nan 0.000 0.437 192 G N -0.966 107.679 108.800 -0.257 0.000 2.712 192 G HA2 0.117 4.078 3.960 0.001 0.000 0.212 192 G HA3 0.117 4.078 3.960 0.001 0.000 0.212 192 G C 0.060 174.895 174.900 -0.108 0.000 1.142 192 G CA 0.348 45.304 45.100 -0.240 0.000 0.789 192 G HN 0.423 nan 8.290 nan 0.000 0.535 193 Y N 0.752 121.031 120.300 -0.036 0.000 2.496 193 Y HA 0.504 5.055 4.550 0.001 0.000 0.331 193 Y C 1.033 176.934 175.900 0.002 0.000 1.140 193 Y CA -1.882 56.216 58.100 -0.004 0.000 1.166 193 Y CB 0.889 39.365 38.460 0.027 0.000 1.249 193 Y HN -0.012 nan 8.280 nan 0.000 0.479 194 T N -2.154 112.518 114.554 0.196 0.000 2.788 194 T HA 0.181 4.532 4.350 0.001 0.000 0.280 194 T C 0.891 175.655 174.700 0.107 0.000 0.984 194 T CA -0.530 61.625 62.100 0.092 0.000 0.972 194 T CB 0.792 69.686 68.868 0.044 0.000 1.039 194 T HN 0.681 nan 8.240 nan 0.000 0.530 195 Q N 0.067 119.895 119.800 0.047 0.000 2.030 195 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 195 Q C 2.239 178.342 176.000 0.171 0.000 0.986 195 Q CA 1.614 57.471 55.803 0.090 0.000 0.843 195 Q CB -0.237 28.413 28.738 -0.147 0.000 0.904 195 Q HN 0.524 nan 8.270 nan 0.000 0.420 196 K N 0.900 121.343 120.400 0.072 0.000 2.097 196 K HA -0.139 4.182 4.320 0.001 0.000 0.206 196 K C 1.756 178.400 176.600 0.073 0.000 1.049 196 K CA 1.357 57.704 56.287 0.100 0.000 0.933 196 K CB -0.024 32.492 32.500 0.027 0.000 0.717 196 K HN 0.273 nan 8.250 nan 0.000 0.442 197 E N -0.371 119.846 120.200 0.028 0.000 2.072 197 E HA -0.110 4.241 4.350 0.001 0.000 0.191 197 E C 1.986 178.506 176.600 -0.133 0.000 0.985 197 E CA 0.956 57.300 56.400 -0.093 0.000 0.801 197 E CB -0.139 29.480 29.700 -0.135 0.000 0.750 197 E HN 0.312 nan 8.360 nan 0.000 0.452 198 A N 1.120 123.989 122.820 0.081 0.000 1.933 198 A HA -0.146 4.175 4.320 0.001 0.000 0.218 198 A C 2.497 180.333 177.584 0.421 0.000 1.175 198 A CA 1.181 53.419 52.037 0.335 0.000 0.628 198 A CB -0.605 18.616 19.000 0.369 0.000 0.814 198 A HN 0.113 nan 8.150 nan 0.000 0.444 199 V N -0.051 120.043 119.914 0.300 0.000 2.379 199 V HA -0.192 3.929 4.120 0.001 0.000 0.245 199 V C 2.594 178.772 176.094 0.139 0.000 1.044 199 V CA 2.258 64.706 62.300 0.247 0.000 1.036 199 V CB -0.628 31.314 31.823 0.199 0.000 0.664 199 V HN 0.699 nan 8.190 nan 0.000 0.453 200 E N 0.423 120.675 120.200 0.087 0.000 2.110 200 E HA -0.252 4.099 4.350 0.001 0.000 0.193 200 E C 1.901 178.515 176.600 0.023 0.000 0.988 200 E CA 1.592 58.008 56.400 0.026 0.000 0.804 200 E CB -0.522 29.175 29.700 -0.005 0.000 0.745 200 E HN 0.526 nan 8.360 nan 0.000 0.458 201 F N 0.694 120.591 119.950 -0.089 0.000 2.095 201 F HA -0.155 4.372 4.527 0.001 0.000 0.298 201 F C 2.082 177.865 175.800 -0.029 0.000 1.104 201 F CA 2.042 59.991 58.000 -0.085 0.000 1.232 201 F CB -0.826 38.123 39.000 -0.086 0.000 0.987 201 F HN 0.107 nan 8.300 nan 0.000 0.475 202 A N 0.747 123.576 122.820 0.015 0.000 1.877 202 A HA -0.201 4.120 4.320 0.001 0.000 0.216 202 A C 2.346 179.915 177.584 -0.024 0.000 1.186 202 A CA 1.893 53.926 52.037 -0.007 0.000 0.620 202 A CB -0.809 18.245 19.000 0.091 0.000 0.822 202 A HN 0.483 nan 8.150 nan 0.000 0.443 203 R N -0.596 119.871 120.500 -0.055 0.000 2.081 203 R HA -0.083 4.258 4.340 0.001 0.000 0.235 203 R C 2.513 178.819 176.300 0.010 0.000 1.131 203 R CA 1.222 57.301 56.100 -0.036 0.000 0.960 203 R CB -0.500 29.777 30.300 -0.038 0.000 0.856 203 R HN 0.524 nan 8.270 nan 0.000 0.436 204 A N 0.744 123.523 122.820 -0.068 0.000 1.877 204 A HA -0.126 4.195 4.320 0.001 0.000 0.216 204 A C 2.381 179.899 177.584 -0.109 0.000 1.186 204 A CA 1.501 53.483 52.037 -0.092 0.000 0.620 204 A CB -0.645 18.276 19.000 -0.131 0.000 0.822 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 V N -1.367 118.423 119.914 -0.206 0.000 2.332 205 V HA -0.294 3.827 4.120 0.001 0.000 0.248 205 V C 2.372 178.506 176.094 0.066 0.000 1.055 205 V CA 2.200 64.392 62.300 -0.179 0.000 1.038 205 V CB -1.047 30.551 31.823 -0.375 0.000 0.651 205 V HN 0.707 nan 8.190 nan 0.000 0.450 206 Y N 0.982 121.337 120.300 0.091 0.000 2.181 206 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 206 Y C 2.605 178.508 175.900 0.006 0.000 1.146 206 Y CA 1.736 59.901 58.100 0.109 0.000 1.164 206 Y CB -0.182 38.195 38.460 -0.139 0.000 0.982 206 Y HN 0.202 nan 8.280 nan 0.000 0.515 207 Q N 0.579 120.373 119.800 -0.009 0.000 2.437 207 Q HA -0.113 4.228 4.340 0.001 0.000 0.210 207 Q C 1.273 177.197 176.000 -0.127 0.000 0.972 207 Q CA 1.273 57.018 55.803 -0.097 0.000 0.903 207 Q CB -0.186 28.539 28.738 -0.020 0.000 0.967 207 Q HN 0.531 nan 8.270 nan 0.000 0.486 208 K N -0.803 119.530 120.400 -0.111 0.000 2.410 208 K HA 0.173 4.494 4.320 0.001 0.000 0.200 208 K C 0.695 177.228 176.600 -0.112 0.000 1.023 208 K CA 0.387 56.612 56.287 -0.103 0.000 1.149 208 K CB 0.433 32.875 32.500 -0.096 0.000 0.859 208 K HN 0.239 nan 8.250 nan 0.000 0.514 209 G N 1.812 110.513 108.800 -0.164 0.000 2.155 209 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 209 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 209 G C 0.149 175.009 174.900 -0.067 0.000 0.983 209 G CA 0.074 45.083 45.100 -0.151 0.000 0.676 209 G HN 0.288 nan 8.290 nan 0.000 0.528 210 I N 0.558 121.105 120.570 -0.039 0.000 2.396 210 I HA 0.426 4.596 4.170 0.001 0.000 0.292 210 I C -0.073 176.090 176.117 0.076 0.000 0.999 210 I CA -0.609 60.688 61.300 -0.005 0.000 1.310 210 I CB 1.422 39.359 38.000 -0.104 0.000 1.404 210 I HN 0.071 nan 8.210 nan 0.000 0.496 211 D N 6.386 126.831 120.400 0.075 0.000 2.278 211 D HA 0.504 5.145 4.640 0.001 0.000 0.245 211 D C -0.842 175.325 176.300 -0.222 0.000 1.052 211 D CA -0.328 53.714 54.000 0.070 0.000 0.834 211 D CB 1.288 42.198 40.800 0.184 0.000 1.194 211 D HN 0.268 nan 8.370 nan 0.000 0.481 212 I N 3.650 123.729 120.570 -0.819 0.000 2.330 212 I HA 0.328 4.499 4.170 0.001 0.000 0.289 212 I C 1.235 177.202 176.117 -0.251 0.000 1.001 212 I CA -0.699 60.231 61.300 -0.615 0.000 1.193 212 I CB 1.874 39.278 38.000 -0.993 0.000 1.345 212 I HN 0.561 nan 8.210 nan 0.000 0.461 213 A N 6.244 128.957 122.820 -0.178 0.000 1.902 213 A HA 0.048 4.369 4.320 0.001 0.000 0.217 213 A C 0.849 178.307 177.584 -0.210 0.000 1.181 213 A CA 1.232 53.174 52.037 -0.159 0.000 0.623 213 A CB 0.098 18.847 19.000 -0.418 0.000 0.818 213 A HN 0.466 nan 8.150 nan 0.000 0.443 214 V N -1.217 118.519 119.914 -0.296 0.000 2.655 214 V HA 0.284 4.405 4.120 0.001 0.000 0.301 214 V C -1.536 174.540 176.094 -0.030 0.000 1.082 214 V CA -0.673 61.459 62.300 -0.280 0.000 0.899 214 V CB 1.655 33.128 31.823 -0.584 0.000 1.014 214 V HN 0.303 nan 8.190 nan 0.000 0.429 215 Y N 3.790 124.066 120.300 -0.040 0.000 2.593 215 Y HA 0.479 5.030 4.550 0.001 0.000 0.331 215 Y C 0.302 176.220 175.900 0.031 0.000 0.986 215 Y CA -1.212 56.921 58.100 0.055 0.000 1.262 215 Y CB 0.852 39.438 38.460 0.211 0.000 1.098 215 Y HN 0.789 nan 8.280 nan 0.000 0.506 216 E N 3.894 124.118 120.200 0.039 0.000 2.259 216 E HA 0.085 4.436 4.350 0.001 0.000 0.281 216 E C -0.193 176.302 176.600 -0.174 0.000 1.037 216 E CA -0.476 55.877 56.400 -0.078 0.000 0.854 216 E CB 0.625 30.291 29.700 -0.057 0.000 1.051 216 E HN 0.640 nan 8.360 nan 0.000 0.409 217 Q N 4.275 123.985 119.800 -0.151 0.000 2.377 217 Q HA -0.177 4.164 4.340 0.001 0.000 0.368 217 Q C -1.944 173.933 176.000 -0.206 0.000 1.284 217 Q CA 0.536 56.251 55.803 -0.147 0.000 1.172 217 Q CB 0.038 28.720 28.738 -0.093 0.000 1.331 217 Q HN 0.425 nan 8.270 nan 0.000 0.311 218 P HA -0.058 nan 4.420 nan 0.000 0.227 218 P C 0.404 177.651 177.300 -0.087 0.000 1.161 218 P CA 1.238 64.197 63.100 -0.236 0.000 0.788 218 P CB 0.146 31.648 31.700 -0.329 0.000 0.822 219 V N -3.375 116.504 119.914 -0.059 0.000 3.234 219 V HA 0.558 4.679 4.120 0.001 0.000 0.317 219 V C 0.456 176.528 176.094 -0.036 0.000 1.147 219 V CA -1.488 60.803 62.300 -0.014 0.000 1.037 219 V CB 0.925 32.761 31.823 0.020 0.000 1.148 219 V HN -0.255 nan 8.190 nan 0.000 0.455 220 R N 0.921 121.406 120.500 -0.024 0.000 2.698 220 R HA 0.100 4.441 4.340 0.001 0.000 0.266 220 R C 1.785 178.068 176.300 -0.029 0.000 1.026 220 R CA 0.614 56.695 56.100 -0.032 0.000 1.102 220 R CB 0.089 30.374 30.300 -0.026 0.000 0.978 220 R HN 0.966 nan 8.270 nan 0.000 0.436 221 R N 1.237 121.716 120.500 -0.035 0.000 2.127 221 R HA -0.114 4.227 4.340 0.001 0.000 0.238 221 R C 0.718 177.007 176.300 -0.018 0.000 1.134 221 R CA 1.244 57.327 56.100 -0.029 0.000 0.975 221 R CB 0.032 30.311 30.300 -0.036 0.000 0.865 221 R HN 0.464 nan 8.270 nan 0.000 0.447 222 E N 0.890 121.078 120.200 -0.020 0.000 2.442 222 E HA -0.048 4.303 4.350 0.001 0.000 0.195 222 E C -0.176 176.419 176.600 -0.008 0.000 1.030 222 E CA 0.373 56.764 56.400 -0.014 0.000 0.869 222 E CB -0.039 29.650 29.700 -0.019 0.000 0.857 222 E HN 0.302 nan 8.360 nan 0.000 0.505 223 D N 1.352 121.748 120.400 -0.007 0.000 2.688 223 D HA 0.004 4.645 4.640 0.001 0.000 0.228 223 D C 1.104 177.413 176.300 0.015 0.000 1.116 223 D CA -0.092 53.908 54.000 -0.000 0.000 1.023 223 D CB -0.204 40.594 40.800 -0.003 0.000 1.100 223 D HN -0.095 nan 8.370 nan 0.000 0.487 224 I N 1.021 121.602 120.570 0.017 0.000 2.315 224 I HA -0.149 4.021 4.170 0.001 0.000 0.248 224 I C 1.972 178.116 176.117 0.046 0.000 1.117 224 I CA 0.805 62.123 61.300 0.030 0.000 1.404 224 I CB -0.547 37.468 38.000 0.026 0.000 1.071 224 I HN 0.285 nan 8.210 nan 0.000 0.419 225 E N 0.864 121.088 120.200 0.039 0.000 2.208 225 E HA -0.068 4.283 4.350 0.001 0.000 0.193 225 E C 2.306 178.965 176.600 0.099 0.000 0.988 225 E CA 1.021 57.455 56.400 0.057 0.000 0.828 225 E CB -0.353 29.364 29.700 0.029 0.000 0.763 225 E HN 0.508 nan 8.360 nan 0.000 0.478 226 G N 0.986 109.829 108.800 0.071 0.000 2.394 226 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 226 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 226 G C 1.741 176.743 174.900 0.170 0.000 1.165 226 G CA 0.263 45.424 45.100 0.101 0.000 0.784 226 G HN 0.173 nan 8.290 nan 0.000 0.535 227 L N 0.145 121.434 121.223 0.110 0.000 2.012 227 L HA -0.095 4.246 4.340 0.001 0.000 0.210 227 L C 2.836 179.791 176.870 0.142 0.000 1.073 227 L CA 1.716 56.617 54.840 0.101 0.000 0.748 227 L CB -0.331 41.765 42.059 0.062 0.000 0.891 227 L HN 0.225 nan 8.230 nan 0.000 0.431 228 K N -0.173 120.312 120.400 0.140 0.000 2.063 228 K HA -0.253 4.067 4.320 0.001 0.000 0.208 228 K C 2.186 178.900 176.600 0.189 0.000 1.048 228 K CA 1.676 58.049 56.287 0.142 0.000 0.928 228 K CB -0.220 32.343 32.500 0.104 0.000 0.713 228 K HN 0.100 nan 8.250 nan 0.000 0.442 229 F N 0.887 120.886 119.950 0.082 0.000 2.102 229 F HA -0.208 4.320 4.527 0.001 0.000 0.298 229 F C 1.803 177.733 175.800 0.217 0.000 1.105 229 F CA 1.315 59.391 58.000 0.126 0.000 1.239 229 F CB -0.186 38.887 39.000 0.121 0.000 0.991 229 F HN -0.196 nan 8.300 nan 0.000 0.474 230 V N 1.152 121.285 119.914 0.365 0.000 2.358 230 V HA -0.284 3.837 4.120 0.001 0.000 0.246 230 V C 2.539 178.742 176.094 0.181 0.000 1.047 230 V CA 2.167 64.641 62.300 0.289 0.000 1.035 230 V CB -0.852 31.128 31.823 0.262 0.000 0.658 230 V HN 0.356 nan 8.190 nan 0.000 0.452 231 R N -0.564 120.028 120.500 0.153 0.000 2.105 231 R HA -0.221 4.120 4.340 0.001 0.000 0.239 231 R C 2.234 178.558 176.300 0.040 0.000 1.135 231 R CA 2.017 58.187 56.100 0.117 0.000 0.967 231 R CB -0.440 29.933 30.300 0.122 0.000 0.861 231 R HN 0.424 nan 8.270 nan 0.000 0.442 232 F N 0.666 120.512 119.950 -0.173 0.000 2.146 232 F HA -0.178 4.350 4.527 0.001 0.000 0.298 232 F C 2.207 177.747 175.800 -0.432 0.000 1.096 232 F CA 1.717 59.513 58.000 -0.341 0.000 1.275 232 F CB -0.021 38.667 39.000 -0.519 0.000 1.008 232 F HN 0.151 nan 8.300 nan 0.000 0.480 233 H N -1.946 117.065 119.070 -0.097 0.000 2.525 233 H HA 0.135 4.692 4.556 0.002 0.000 0.275 233 H C 1.189 176.415 175.328 -0.170 0.000 0.984 233 H CA 0.742 56.690 56.048 -0.167 0.000 1.264 233 H CB -0.385 29.253 29.762 -0.207 0.000 1.432 233 H HN 0.063 nan 8.280 nan 0.000 0.549 234 S N 3.107 118.812 115.700 0.010 0.000 2.531 234 S HA 0.051 4.522 4.470 0.001 0.000 0.279 234 S C -1.233 173.227 174.600 -0.233 0.000 1.305 234 S CA -1.249 56.930 58.200 -0.035 0.000 1.058 234 S CB 1.163 64.495 63.200 0.220 0.000 0.899 234 S HN 0.136 nan 8.310 nan 0.000 0.493 235 P HA 0.155 nan 4.420 nan 0.000 0.245 235 P C -0.461 176.544 177.300 -0.493 0.000 1.206 235 P CA 0.246 62.930 63.100 -0.692 0.000 0.781 235 P CB 0.004 30.952 31.700 -1.253 0.000 0.994 236 F N 0.981 120.935 119.950 0.007 0.000 2.470 236 F HA 0.504 5.033 4.527 0.002 0.000 0.329 236 F C -2.150 173.739 175.800 0.148 0.000 1.072 236 F CA -3.616 54.434 58.000 0.083 0.000 0.989 236 F CB -0.414 38.633 39.000 0.078 0.000 1.193 236 F HN -0.348 nan 8.300 nan 0.000 0.481 237 P HA 0.110 nan 4.420 nan 0.000 0.267 237 P C -0.750 176.746 177.300 0.327 0.000 1.209 237 P CA 0.046 63.349 63.100 0.339 0.000 0.763 237 P CB 0.575 32.539 31.700 0.441 0.000 0.816 238 V N 3.643 123.729 119.914 0.286 0.000 2.439 238 V HA 0.593 4.714 4.120 0.001 0.000 0.282 238 V C 0.486 176.694 176.094 0.189 0.000 1.039 238 V CA -0.314 62.110 62.300 0.208 0.000 0.913 238 V CB 1.084 32.998 31.823 0.151 0.000 0.983 238 V HN 0.619 nan 8.190 nan 0.000 0.460 239 A N 4.020 126.905 122.820 0.107 0.000 2.355 239 A HA 0.937 5.257 4.320 0.001 0.000 0.324 239 A C -0.129 177.490 177.584 0.058 0.000 1.117 239 A CA -0.457 51.658 52.037 0.130 0.000 0.785 239 A CB 1.543 20.596 19.000 0.088 0.000 1.254 239 A HN 1.213 nan 8.150 nan 0.000 0.453 240 A N 0.741 123.609 122.820 0.080 0.000 2.292 240 A HA 0.611 4.932 4.320 0.001 0.000 0.319 240 A C 0.090 177.696 177.584 0.037 0.000 1.206 240 A CA -0.113 51.949 52.037 0.042 0.000 0.835 240 A CB 0.790 19.820 19.000 0.051 0.000 1.164 240 A HN 0.878 nan 8.150 nan 0.000 0.505 241 D N 0.988 121.392 120.400 0.006 0.000 3.137 241 D HA 0.021 4.662 4.640 0.001 0.000 0.236 241 D C 1.200 177.496 176.300 -0.008 0.000 1.557 241 D CA 0.511 54.511 54.000 -0.001 0.000 1.305 241 D CB -0.049 40.737 40.800 -0.023 0.000 1.065 241 D HN 0.399 nan 8.370 nan 0.000 0.290 242 E N 0.171 120.357 120.200 -0.024 0.000 2.265 242 E HA 0.005 4.356 4.350 0.001 0.000 0.196 242 E C 1.888 178.479 176.600 -0.015 0.000 0.996 242 E CA 0.786 57.170 56.400 -0.026 0.000 0.832 242 E CB -0.096 29.578 29.700 -0.042 0.000 0.756 242 E HN 0.076 nan 8.360 nan 0.000 0.491 243 S N -0.433 115.263 115.700 -0.007 0.000 2.562 243 S HA 0.180 4.650 4.470 0.001 0.000 0.221 243 S C 0.702 175.313 174.600 0.017 0.000 0.975 243 S CA 0.442 58.645 58.200 0.004 0.000 0.918 243 S CB 0.428 63.633 63.200 0.008 0.000 0.772 243 S HN 0.259 nan 8.310 nan 0.000 0.531 244 A N 1.210 124.042 122.820 0.020 0.000 2.786 244 A HA 0.553 4.874 4.320 0.001 0.000 0.346 244 A C 0.794 178.393 177.584 0.024 0.000 1.265 244 A CA -0.645 51.410 52.037 0.030 0.000 0.858 244 A CB 0.355 19.380 19.000 0.043 0.000 1.118 244 A HN 0.280 nan 8.150 nan 0.000 0.482 245 R N 0.232 120.748 120.500 0.026 0.000 2.142 245 R HA 0.124 4.465 4.340 0.001 0.000 0.204 245 R C 0.892 177.212 176.300 0.033 0.000 1.059 245 R CA 1.358 57.472 56.100 0.024 0.000 1.055 245 R CB 0.219 30.534 30.300 0.026 0.000 0.976 245 R HN 0.689 nan 8.270 nan 0.000 0.483 246 T N -1.308 113.276 114.554 0.050 0.000 2.940 246 T HA 0.207 4.558 4.350 0.001 0.000 0.288 246 T C 0.861 175.560 174.700 -0.002 0.000 1.045 246 T CA -0.977 61.154 62.100 0.053 0.000 1.018 246 T CB 2.156 71.112 68.868 0.145 0.000 1.151 246 T HN 0.122 nan 8.240 nan 0.000 0.529 247 K N -0.012 120.317 120.400 -0.119 0.000 2.209 247 K HA -0.081 4.240 4.320 0.001 0.000 0.204 247 K C 1.370 177.822 176.600 -0.246 0.000 1.048 247 K CA 1.347 57.499 56.287 -0.224 0.000 0.940 247 K CB -0.610 31.674 32.500 -0.361 0.000 0.729 247 K HN 0.499 nan 8.250 nan 0.000 0.451 248 F N 2.840 122.791 119.950 0.002 0.000 2.186 248 F HA -0.084 4.443 4.527 0.001 0.000 0.299 248 F C 1.991 177.788 175.800 -0.006 0.000 1.090 248 F CA 1.152 59.147 58.000 -0.008 0.000 1.307 248 F CB -0.415 38.568 39.000 -0.028 0.000 1.019 248 F HN 0.020 nan 8.300 nan 0.000 0.489 249 D N 0.121 120.614 120.400 0.156 0.000 2.117 249 D HA -0.126 4.515 4.640 0.001 0.000 0.197 249 D C 2.533 178.869 176.300 0.061 0.000 0.987 249 D CA 1.229 55.283 54.000 0.090 0.000 0.829 249 D CB -0.536 40.301 40.800 0.063 0.000 0.961 249 D HN 0.117 nan 8.370 nan 0.000 0.460 250 V N 1.003 120.941 119.914 0.040 0.000 2.427 250 V HA -0.215 3.906 4.120 0.001 0.000 0.248 250 V C 2.313 178.423 176.094 0.027 0.000 1.051 250 V CA 1.116 63.434 62.300 0.029 0.000 1.048 250 V CB -0.334 31.498 31.823 0.016 0.000 0.666 250 V HN 0.118 nan 8.190 nan 0.000 0.456 251 M N 0.198 119.813 119.600 0.024 0.000 2.159 251 M HA -0.121 4.360 4.480 0.001 0.000 0.263 251 M C 2.166 178.494 176.300 0.047 0.000 1.063 251 M CA 1.748 57.066 55.300 0.031 0.000 1.110 251 M CB -0.731 31.893 32.600 0.040 0.000 1.374 251 M HN 0.201 nan 8.290 nan 0.000 0.411 252 R N -0.375 120.162 120.500 0.061 0.000 2.066 252 R HA -0.111 4.230 4.340 0.001 0.000 0.232 252 R C 2.076 178.401 176.300 0.042 0.000 1.131 252 R CA 1.616 57.747 56.100 0.052 0.000 0.955 252 R CB -0.484 29.849 30.300 0.055 0.000 0.851 252 R HN 0.447 nan 8.270 nan 0.000 0.432 253 L N 0.313 121.561 121.223 0.042 0.000 2.042 253 L HA -0.193 4.148 4.340 0.001 0.000 0.210 253 L C 2.457 179.350 176.870 0.039 0.000 1.076 253 L CA 1.101 55.965 54.840 0.041 0.000 0.749 253 L CB -0.379 41.707 42.059 0.045 0.000 0.893 253 L HN 0.093 nan 8.230 nan 0.000 0.432 254 V N -0.276 119.658 119.914 0.033 0.000 2.358 254 V HA -0.256 3.865 4.120 0.001 0.000 0.246 254 V C 2.441 178.551 176.094 0.027 0.000 1.047 254 V CA 1.660 63.976 62.300 0.027 0.000 1.035 254 V CB -0.479 31.356 31.823 0.019 0.000 0.658 254 V HN 0.417 nan 8.190 nan 0.000 0.452 255 K N -0.036 120.381 120.400 0.028 0.000 2.097 255 K HA -0.119 4.201 4.320 0.001 0.000 0.205 255 K C 1.794 178.410 176.600 0.026 0.000 1.050 255 K CA 1.139 57.442 56.287 0.026 0.000 0.938 255 K CB -0.101 32.416 32.500 0.028 0.000 0.718 255 K HN 0.481 nan 8.250 nan 0.000 0.442 256 E N 0.885 121.103 120.200 0.029 0.000 2.489 256 E HA -0.046 4.305 4.350 0.001 0.000 0.193 256 E C -0.570 176.052 176.600 0.036 0.000 1.057 256 E CA 0.195 56.613 56.400 0.029 0.000 0.866 256 E CB 0.094 29.812 29.700 0.031 0.000 0.916 256 E HN 0.294 nan 8.360 nan 0.000 0.500 257 E N -0.224 120.000 120.200 0.039 0.000 2.228 257 E HA -0.264 4.087 4.350 0.001 0.000 0.213 257 E C 0.674 177.312 176.600 0.062 0.000 1.282 257 E CA 0.313 56.741 56.400 0.048 0.000 0.707 257 E CB -1.350 28.379 29.700 0.049 0.000 1.150 257 E HN 0.360 nan 8.360 nan 0.000 0.362 258 A N 0.064 122.921 122.820 0.061 0.000 1.984 258 A HA 0.256 4.577 4.320 0.001 0.000 0.214 258 A C 1.112 178.747 177.584 0.085 0.000 1.173 258 A CA 1.173 53.254 52.037 0.073 0.000 0.673 258 A CB 0.494 19.531 19.000 0.062 0.000 0.830 258 A HN 0.528 nan 8.150 nan 0.000 0.453 259 V N -4.630 115.332 119.914 0.081 0.000 3.141 259 V HA 0.532 4.653 4.120 0.001 0.000 0.312 259 V C -0.334 175.822 176.094 0.103 0.000 1.157 259 V CA -0.544 61.816 62.300 0.101 0.000 1.041 259 V CB 1.617 33.504 31.823 0.107 0.000 1.071 259 V HN 0.144 nan 8.190 nan 0.000 0.441 260 D N -0.799 119.693 120.400 0.153 0.000 2.277 260 D HA 0.177 4.817 4.640 0.001 0.000 0.209 260 D C -0.503 175.858 176.300 0.101 0.000 0.970 260 D CA 1.536 55.621 54.000 0.142 0.000 0.874 260 D CB 0.566 41.513 40.800 0.244 0.000 0.982 260 D HN 0.599 nan 8.370 nan 0.000 0.504 261 Y N -0.350 120.003 120.300 0.087 0.000 2.576 261 Y HA 0.431 4.982 4.550 0.002 0.000 0.346 261 Y C -0.381 175.568 175.900 0.081 0.000 1.018 261 Y CA -0.899 57.259 58.100 0.096 0.000 1.050 261 Y CB 2.385 40.917 38.460 0.120 0.000 1.280 261 Y HN -0.421 nan 8.280 nan 0.000 0.474 262 V N 2.548 122.629 119.914 0.278 0.000 2.531 262 V HA 0.315 4.435 4.120 0.001 0.000 0.301 262 V C -1.020 175.213 176.094 0.231 0.000 1.034 262 V CA -1.018 61.398 62.300 0.193 0.000 0.865 262 V CB 1.812 33.714 31.823 0.132 0.000 0.995 262 V HN 0.708 nan 8.190 nan 0.000 0.424 263 N N 5.414 124.208 118.700 0.158 0.000 2.462 263 N HA 0.399 5.140 4.740 0.001 0.000 0.242 263 N C -0.655 174.903 175.510 0.080 0.000 1.010 263 N CA -0.202 52.921 53.050 0.121 0.000 0.939 263 N CB 0.571 39.089 38.487 0.052 0.000 1.127 263 N HN 0.602 nan 8.380 nan 0.000 0.509 264 I N 2.716 123.347 120.570 0.102 0.000 2.428 264 I HA 0.202 4.373 4.170 0.001 0.000 0.289 264 I C 0.431 176.502 176.117 -0.076 0.000 1.019 264 I CA -0.239 61.090 61.300 0.048 0.000 1.351 264 I CB 0.790 38.894 38.000 0.174 0.000 1.412 264 I HN 0.259 nan 8.210 nan 0.000 0.513 265 K N 6.176 126.523 120.400 -0.087 0.000 2.507 265 K HA 0.372 4.693 4.320 0.001 0.000 0.252 265 K C 0.399 176.914 176.600 -0.142 0.000 0.943 265 K CA -0.650 55.565 56.287 -0.120 0.000 0.808 265 K CB 2.370 34.824 32.500 -0.077 0.000 1.142 265 K HN 0.530 nan 8.250 nan 0.000 0.426 266 L N 1.952 123.055 121.223 -0.200 0.000 2.127 266 L HA -0.180 4.161 4.340 0.001 0.000 0.211 266 L C 1.889 178.689 176.870 -0.117 0.000 1.089 266 L CA 1.070 55.787 54.840 -0.205 0.000 0.757 266 L CB -0.258 41.660 42.059 -0.236 0.000 0.899 266 L HN 0.701 nan 8.230 nan 0.000 0.434 267 M N -0.424 119.122 119.600 -0.090 0.000 2.374 267 M HA -0.149 4.332 4.480 0.001 0.000 0.264 267 M C 1.984 178.268 176.300 -0.026 0.000 1.067 267 M CA 1.592 56.864 55.300 -0.046 0.000 1.103 267 M CB -0.753 31.826 32.600 -0.036 0.000 1.402 267 M HN 0.222 nan 8.290 nan 0.000 0.444 268 K N -0.885 119.494 120.400 -0.035 0.000 2.168 268 K HA 0.087 4.408 4.320 0.001 0.000 0.201 268 K C 1.925 178.522 176.600 -0.004 0.000 1.049 268 K CA 1.068 57.347 56.287 -0.013 0.000 0.974 268 K CB 0.255 32.746 32.500 -0.015 0.000 0.792 268 K HN 0.169 nan 8.250 nan 0.000 0.463 269 S N -0.187 115.494 115.700 -0.031 0.000 2.497 269 S HA 0.212 4.683 4.470 0.001 0.000 0.218 269 S C 0.641 175.214 174.600 -0.046 0.000 1.023 269 S CA 0.150 58.334 58.200 -0.028 0.000 0.913 269 S CB 0.880 64.055 63.200 -0.041 0.000 0.800 269 S HN 0.533 nan 8.310 nan 0.000 0.505 270 G N 2.065 110.817 108.800 -0.081 0.000 2.828 270 G HA2 -0.178 3.783 3.960 0.001 0.000 0.463 270 G HA3 -0.178 3.783 3.960 0.001 0.000 0.463 270 G C 0.279 175.084 174.900 -0.158 0.000 1.394 270 G CA -0.292 44.742 45.100 -0.110 0.000 0.862 270 G HN 0.113 nan 8.290 nan 0.000 0.540 271 I N 1.303 121.751 120.570 -0.203 0.000 2.233 271 I HA -0.138 4.033 4.170 0.001 0.000 0.243 271 I C 3.238 179.333 176.117 -0.036 0.000 1.093 271 I CA 2.589 63.816 61.300 -0.122 0.000 1.380 271 I CB -1.811 36.103 38.000 -0.143 0.000 1.067 271 I HN 0.903 nan 8.210 nan 0.000 0.413 272 S N 1.573 117.152 115.700 -0.201 0.000 2.369 272 S HA -0.277 4.194 4.470 0.001 0.000 0.225 272 S C 1.652 176.296 174.600 0.074 0.000 1.043 272 S CA 2.041 60.264 58.200 0.038 0.000 1.074 272 S CB -0.995 62.212 63.200 0.013 0.000 0.962 272 S HN 0.374 nan 8.310 nan 0.000 0.433 273 D N 2.319 122.725 120.400 0.010 0.000 2.178 273 D HA 0.206 4.846 4.640 0.001 0.000 0.202 273 D C 2.252 178.569 176.300 0.028 0.000 0.974 273 D CA 1.166 55.166 54.000 0.000 0.000 0.841 273 D CB -0.532 40.258 40.800 -0.016 0.000 0.953 273 D HN 0.563 nan 8.370 nan 0.000 0.478 274 A N 0.376 123.206 122.820 0.017 0.000 1.883 274 A HA -0.154 4.167 4.320 0.001 0.000 0.217 274 A C 2.153 179.912 177.584 0.292 0.000 1.186 274 A CA 1.018 53.078 52.037 0.038 0.000 0.624 274 A CB -0.819 17.986 19.000 -0.325 0.000 0.822 274 A HN 0.217 nan 8.150 nan 0.000 0.444 275 L N -0.892 120.546 121.223 0.358 0.000 2.083 275 L HA -0.194 4.147 4.340 0.001 0.000 0.209 275 L C 3.085 180.058 176.870 0.172 0.000 1.083 275 L CA 1.025 56.068 54.840 0.337 0.000 0.752 275 L CB -0.511 41.735 42.059 0.311 0.000 0.899 275 L HN 0.451 nan 8.230 nan 0.000 0.433 276 A N 0.258 123.146 122.820 0.113 0.000 1.898 276 A HA -0.158 4.162 4.320 0.001 0.000 0.216 276 A C 2.206 179.805 177.584 0.025 0.000 1.181 276 A CA 1.382 53.441 52.037 0.037 0.000 0.620 276 A CB -0.630 18.353 19.000 -0.028 0.000 0.819 276 A HN 0.339 nan 8.150 nan 0.000 0.442 277 I N -0.411 120.185 120.570 0.044 0.000 2.264 277 I HA -0.224 3.947 4.170 0.001 0.000 0.248 277 I C 2.325 178.472 176.117 0.051 0.000 1.111 277 I CA 0.962 62.288 61.300 0.043 0.000 1.382 277 I CB -0.269 37.771 38.000 0.067 0.000 1.060 277 I HN 0.156 nan 8.210 nan 0.000 0.418 278 V N 0.574 120.537 119.914 0.082 0.000 2.261 278 V HA -0.253 3.867 4.120 0.001 0.000 0.246 278 V C 2.524 178.607 176.094 -0.019 0.000 1.047 278 V CA 1.801 64.110 62.300 0.016 0.000 1.015 278 V CB -0.576 31.259 31.823 0.020 0.000 0.642 278 V HN 0.394 nan 8.190 nan 0.000 0.446 279 E N -0.113 120.088 120.200 0.000 0.000 2.077 279 E HA -0.180 4.171 4.350 0.001 0.000 0.193 279 E C 2.148 178.738 176.600 -0.017 0.000 0.989 279 E CA 1.426 57.819 56.400 -0.012 0.000 0.800 279 E CB -0.340 29.361 29.700 0.001 0.000 0.746 279 E HN 0.581 nan 8.360 nan 0.000 0.452 280 I N 1.038 121.601 120.570 -0.013 0.000 2.179 280 I HA -0.269 3.902 4.170 0.001 0.000 0.242 280 I C 2.498 178.604 176.117 -0.018 0.000 1.088 280 I CA 1.113 62.404 61.300 -0.015 0.000 1.357 280 I CB -0.351 37.639 38.000 -0.017 0.000 1.051 280 I HN 0.007 nan 8.210 nan 0.000 0.409 281 A N 0.616 123.425 122.820 -0.020 0.000 1.877 281 A HA -0.227 4.093 4.320 0.001 0.000 0.216 281 A C 2.112 179.666 177.584 -0.050 0.000 1.186 281 A CA 1.712 53.729 52.037 -0.033 0.000 0.620 281 A CB -0.658 18.321 19.000 -0.036 0.000 0.822 281 A HN 0.478 nan 8.150 nan 0.000 0.443 282 E N 0.094 120.260 120.200 -0.057 0.000 2.478 282 E HA -0.011 4.340 4.350 0.001 0.000 0.198 282 E C 1.202 177.776 176.600 -0.043 0.000 1.046 282 E CA 0.751 57.115 56.400 -0.060 0.000 0.870 282 E CB -0.027 29.632 29.700 -0.069 0.000 0.818 282 E HN 0.512 nan 8.360 nan 0.000 0.527 283 S N -0.173 115.508 115.700 -0.032 0.000 2.540 283 S HA 0.019 4.489 4.470 0.001 0.000 0.218 283 S C 1.122 175.710 174.600 -0.019 0.000 0.977 283 S CA 0.095 58.281 58.200 -0.023 0.000 0.918 283 S CB 0.626 63.816 63.200 -0.017 0.000 0.806 283 S HN 0.215 nan 8.310 nan 0.000 0.496 284 S N -0.335 115.352 115.700 -0.023 0.000 3.031 284 S HA 0.489 4.960 4.470 0.001 0.000 0.253 284 S C 1.007 175.593 174.600 -0.024 0.000 0.996 284 S CA 0.164 58.354 58.200 -0.017 0.000 1.098 284 S CB 0.275 63.470 63.200 -0.009 0.000 1.042 284 S HN 0.576 nan 8.310 nan 0.000 0.593 285 G N 1.149 109.928 108.800 -0.036 0.000 2.153 285 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 285 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 285 G C -0.190 174.669 174.900 -0.068 0.000 0.994 285 G CA 0.394 45.467 45.100 -0.046 0.000 0.698 285 G HN 0.680 nan 8.290 nan 0.000 0.521 286 L N 0.397 121.575 121.223 -0.074 0.000 2.350 286 L HA 0.700 5.041 4.340 0.001 0.000 0.275 286 L C 0.392 177.151 176.870 -0.185 0.000 1.099 286 L CA -0.748 54.031 54.840 -0.102 0.000 0.808 286 L CB 0.874 42.903 42.059 -0.051 0.000 1.149 286 L HN -0.006 nan 8.230 nan 0.000 0.442 287 K N 4.579 124.759 120.400 -0.366 0.000 2.095 287 K HA 0.613 4.934 4.320 0.001 0.000 0.252 287 K C -1.029 175.354 176.600 -0.361 0.000 0.977 287 K CA -0.454 55.485 56.287 -0.579 0.000 0.900 287 K CB 1.474 33.142 32.500 -1.388 0.000 1.060 287 K HN 0.558 nan 8.250 nan 0.000 0.449 288 L N 2.307 123.486 121.223 -0.073 0.000 2.388 288 L HA 0.588 4.929 4.340 0.001 0.000 0.264 288 L C -0.173 177.046 176.870 0.582 0.000 0.998 288 L CA -0.977 54.029 54.840 0.277 0.000 0.817 288 L CB 1.909 44.043 42.059 0.126 0.000 1.338 288 L HN 0.624 nan 8.230 nan 0.000 0.414 289 M N 2.088 122.058 119.600 0.616 0.000 2.593 289 M HA 0.689 5.169 4.480 0.001 0.000 0.290 289 M C -1.780 174.581 176.300 0.101 0.000 1.244 289 M CA -0.628 54.906 55.300 0.391 0.000 0.857 289 M CB 3.040 35.809 32.600 0.280 0.000 1.738 289 M HN 0.559 nan 8.290 nan 0.000 0.461 290 I N 1.310 121.681 120.570 -0.332 0.000 2.545 290 I HA 0.876 5.047 4.170 0.001 0.000 0.292 290 I C -0.622 175.349 176.117 -0.244 0.000 1.040 290 I CA -0.312 60.666 61.300 -0.537 0.000 1.068 290 I CB 2.065 39.316 38.000 -1.249 0.000 1.251 290 I HN 0.991 nan 8.210 nan 0.000 0.424 291 G N 4.931 113.627 108.800 -0.173 0.000 3.251 291 G HA2 0.747 4.708 3.960 0.001 0.000 0.248 291 G HA3 0.747 4.708 3.960 0.001 0.000 0.248 291 G C -1.140 173.698 174.900 -0.103 0.000 1.320 291 G CA -0.285 44.755 45.100 -0.099 0.000 0.982 291 G HN 0.947 nan 8.290 nan 0.000 0.575 292 C N -2.796 116.464 119.300 -0.065 0.000 3.314 292 C HA 0.825 5.286 4.460 0.001 0.000 0.344 292 C C 0.449 175.420 174.990 -0.031 0.000 1.461 292 C CA -0.726 58.255 59.018 -0.061 0.000 1.249 292 C CB 0.879 28.587 27.740 -0.054 0.000 1.632 292 C HN 0.636 nan 8.230 nan 0.000 0.452 293 M N 0.993 120.580 119.600 -0.022 0.000 2.586 293 M HA 0.396 4.877 4.480 0.001 0.000 0.150 293 M C 1.349 177.671 176.300 0.037 0.000 1.550 293 M CA 1.248 56.552 55.300 0.007 0.000 1.553 293 M CB -0.929 31.675 32.600 0.007 0.000 0.785 293 M HN 1.083 nan 8.290 nan 0.000 0.609 294 G N 0.884 109.707 108.800 0.039 0.000 4.432 294 G HA2 0.383 4.344 3.960 0.001 0.000 0.294 294 G HA3 0.383 4.344 3.960 0.001 0.000 0.294 294 G C -0.628 174.253 174.900 -0.031 0.000 1.141 294 G CA -0.211 44.924 45.100 0.059 0.000 0.895 294 G HN 0.327 nan 8.290 nan 0.000 0.548 295 E N 1.124 121.289 120.200 -0.059 0.000 2.415 295 E HA 0.342 4.693 4.350 0.001 0.000 0.262 295 E C 1.066 177.541 176.600 -0.208 0.000 1.038 295 E CA 0.132 56.453 56.400 -0.131 0.000 0.921 295 E CB 0.965 30.585 29.700 -0.133 0.000 0.950 295 E HN 0.397 nan 8.360 nan 0.000 0.438 296 S N 0.835 116.309 115.700 -0.377 0.000 2.666 296 S HA 0.145 4.616 4.470 0.001 0.000 0.279 296 S C 1.350 175.787 174.600 -0.273 0.000 1.149 296 S CA -0.111 57.768 58.200 -0.535 0.000 1.020 296 S CB 1.039 63.494 63.200 -1.242 0.000 1.127 296 S HN 0.557 nan 8.310 nan 0.000 0.537 297 S N 0.338 115.903 115.700 -0.225 0.000 2.370 297 S HA -0.183 4.288 4.470 0.001 0.000 0.226 297 S C 1.846 176.283 174.600 -0.271 0.000 1.033 297 S CA 1.338 59.405 58.200 -0.222 0.000 1.011 297 S CB -1.138 61.773 63.200 -0.483 0.000 0.852 297 S HN 0.709 nan 8.310 nan 0.000 0.457 298 L N 1.411 122.467 121.223 -0.278 0.000 2.201 298 L HA 0.137 4.478 4.340 0.001 0.000 0.212 298 L C 2.386 179.159 176.870 -0.161 0.000 1.105 298 L CA 1.380 56.104 54.840 -0.192 0.000 0.775 298 L CB -0.782 41.188 42.059 -0.148 0.000 0.913 298 L HN 0.489 nan 8.230 nan 0.000 0.440 299 G N -0.441 108.246 108.800 -0.189 0.000 2.411 299 G HA2 -0.205 3.756 3.960 0.001 0.000 0.213 299 G HA3 -0.205 3.756 3.960 0.001 0.000 0.213 299 G C 1.398 176.149 174.900 -0.248 0.000 1.166 299 G CA 0.507 45.485 45.100 -0.203 0.000 0.802 299 G HN 0.299 nan 8.290 nan 0.000 0.533 300 I N 1.620 122.050 120.570 -0.234 0.000 2.454 300 I HA -0.095 4.076 4.170 0.001 0.000 0.254 300 I C 2.238 178.154 176.117 -0.335 0.000 1.156 300 I CA 0.782 61.902 61.300 -0.299 0.000 1.433 300 I CB -0.312 37.413 38.000 -0.458 0.000 1.082 300 I HN 0.205 nan 8.210 nan 0.000 0.432 301 N N 0.320 118.917 118.700 -0.172 0.000 2.137 301 N HA -0.269 4.472 4.740 0.001 0.000 0.190 301 N C 1.815 177.181 175.510 -0.239 0.000 1.017 301 N CA 1.742 54.764 53.050 -0.048 0.000 0.859 301 N CB -0.078 38.518 38.487 0.182 0.000 1.002 301 N HN 0.493 nan 8.380 nan 0.000 0.428 302 Q N -0.639 118.786 119.800 -0.625 0.000 2.061 302 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 302 Q C 2.054 177.871 176.000 -0.306 0.000 0.984 302 Q CA 1.853 56.985 55.803 -1.119 0.000 0.846 302 Q CB -0.175 27.937 28.738 -1.043 0.000 0.902 302 Q HN 0.343 nan 8.270 nan 0.000 0.421 303 S N 0.184 115.735 115.700 -0.248 0.000 2.406 303 S HA -0.078 4.393 4.470 0.001 0.000 0.228 303 S C 2.148 176.711 174.600 -0.061 0.000 1.020 303 S CA 0.791 58.921 58.200 -0.118 0.000 0.965 303 S CB -0.082 63.002 63.200 -0.194 0.000 0.798 303 S HN 0.130 nan 8.310 nan 0.000 0.488 304 V N 1.875 121.643 119.914 -0.244 0.000 2.295 304 V HA -0.202 3.919 4.120 0.001 0.000 0.246 304 V C 2.258 178.240 176.094 -0.186 0.000 1.049 304 V CA 1.676 63.759 62.300 -0.363 0.000 1.024 304 V CB -0.723 30.569 31.823 -0.885 0.000 0.648 304 V HN 0.566 nan 8.190 nan 0.000 0.447 305 H N -1.701 117.359 119.070 -0.016 0.000 2.387 305 H HA -0.158 4.399 4.556 0.001 0.000 0.299 305 H C 2.194 177.612 175.328 0.151 0.000 1.090 305 H CA 2.104 58.208 56.048 0.093 0.000 1.332 305 H CB -0.196 29.722 29.762 0.258 0.000 1.386 305 H HN 0.475 nan 8.280 nan 0.000 0.516 306 F N 1.247 121.329 119.950 0.219 0.000 2.102 306 F HA -0.140 4.388 4.527 0.001 0.000 0.298 306 F C 2.641 178.597 175.800 0.260 0.000 1.105 306 F CA 1.293 59.429 58.000 0.228 0.000 1.239 306 F CB -0.194 38.933 39.000 0.211 0.000 0.991 306 F HN 0.076 nan 8.300 nan 0.000 0.474 307 A N 0.086 123.161 122.820 0.425 0.000 1.969 307 A HA -0.069 4.252 4.320 0.001 0.000 0.218 307 A C 2.229 179.958 177.584 0.241 0.000 1.169 307 A CA 1.455 53.790 52.037 0.497 0.000 0.635 307 A CB -0.974 18.291 19.000 0.441 0.000 0.810 307 A HN 0.479 nan 8.150 nan 0.000 0.445 308 L N -1.027 120.232 121.223 0.060 0.000 2.044 308 L HA -0.047 4.294 4.340 0.001 0.000 0.205 308 L C 2.839 179.687 176.870 -0.038 0.000 1.075 308 L CA 1.083 55.905 54.840 -0.030 0.000 0.747 308 L CB -0.734 41.240 42.059 -0.141 0.000 0.903 308 L HN 0.474 nan 8.230 nan 0.000 0.435 309 G N -0.456 108.310 108.800 -0.056 0.000 2.402 309 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 309 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 309 G C 1.711 176.549 174.900 -0.103 0.000 1.162 309 G CA 1.266 46.320 45.100 -0.077 0.000 0.777 309 G HN 0.434 nan 8.290 nan 0.000 0.539 310 T N -2.219 112.224 114.554 -0.185 0.000 2.978 310 T HA 0.283 4.634 4.350 0.001 0.000 0.262 310 T C 2.086 176.699 174.700 -0.145 0.000 1.063 310 T CA 1.142 63.105 62.100 -0.229 0.000 1.140 310 T CB -0.396 68.215 68.868 -0.429 0.000 0.886 310 T HN 1.336 nan 8.240 nan 0.000 0.470 311 G N 1.346 110.114 108.800 -0.053 0.000 2.296 311 G HA2 -0.170 3.791 3.960 0.001 0.000 0.282 311 G HA3 -0.170 3.791 3.960 0.001 0.000 0.282 311 G C 0.854 175.697 174.900 -0.094 0.000 1.014 311 G CA 0.315 45.416 45.100 0.001 0.000 0.812 311 G HN 1.199 nan 8.290 nan 0.000 0.508 312 A N -1.196 121.439 122.820 -0.309 0.000 2.251 312 A HA 0.629 4.950 4.320 0.001 0.000 0.209 312 A C 0.568 177.775 177.584 -0.628 0.000 1.187 312 A CA 0.298 52.018 52.037 -0.528 0.000 0.823 312 A CB 0.044 18.631 19.000 -0.687 0.000 0.846 312 A HN 0.507 nan 8.150 nan 0.000 0.486 313 F N -0.263 119.686 119.950 -0.003 0.000 2.421 313 F HA 0.410 4.938 4.527 0.002 0.000 0.337 313 F C 1.168 176.852 175.800 -0.194 0.000 1.105 313 F CA -0.916 57.016 58.000 -0.113 0.000 1.049 313 F CB 1.093 39.924 39.000 -0.282 0.000 1.139 313 F HN 0.012 nan 8.300 nan 0.000 0.479 314 E N 1.974 122.190 120.200 0.028 0.000 2.112 314 E HA 0.002 4.353 4.350 0.001 0.000 0.190 314 E C -0.280 175.982 176.600 -0.564 0.000 0.979 314 E CA 1.106 57.378 56.400 -0.213 0.000 0.814 314 E CB 0.086 29.751 29.700 -0.058 0.000 0.762 314 E HN 0.371 nan 8.360 nan 0.000 0.460 315 F N -0.568 119.387 119.950 0.009 0.000 2.588 315 F HA 0.351 4.878 4.527 0.001 0.000 0.314 315 F C -0.447 175.178 175.800 -0.292 0.000 1.069 315 F CA -0.945 57.031 58.000 -0.041 0.000 0.931 315 F CB 1.521 40.531 39.000 0.017 0.000 1.260 315 F HN -0.190 nan 8.300 nan 0.000 0.465 316 H N -0.182 119.038 119.070 0.249 0.000 2.658 316 H HA 0.339 4.896 4.556 0.002 0.000 0.337 316 H C -1.374 174.003 175.328 0.082 0.000 1.009 316 H CA -0.945 55.156 56.048 0.087 0.000 1.231 316 H CB 1.566 31.354 29.762 0.043 0.000 1.508 316 H HN 0.376 nan 8.280 nan 0.000 0.517 317 D N 4.157 124.619 120.400 0.103 0.000 2.590 317 D HA 0.183 4.824 4.640 0.001 0.000 0.280 317 D C -0.782 175.541 176.300 0.039 0.000 1.197 317 D CA -0.347 53.691 54.000 0.063 0.000 0.967 317 D CB 0.020 40.828 40.800 0.014 0.000 0.987 317 D HN 0.501 nan 8.370 nan 0.000 0.508 318 L N 2.748 124.019 121.223 0.079 0.000 2.679 318 L HA 0.357 4.698 4.340 0.001 0.000 0.238 318 L C 0.191 177.182 176.870 0.202 0.000 1.330 318 L CA -0.383 54.495 54.840 0.064 0.000 0.935 318 L CB 0.796 42.845 42.059 -0.016 0.000 1.243 318 L HN 0.167 nan 8.230 nan 0.000 0.484 319 D N -1.828 118.673 120.400 0.167 0.000 2.433 319 D HA -0.066 4.575 4.640 0.001 0.000 0.211 319 D C 1.596 177.989 176.300 0.156 0.000 1.114 319 D CA 0.548 54.645 54.000 0.161 0.000 0.837 319 D CB 0.345 41.141 40.800 -0.008 0.000 0.984 319 D HN 0.278 nan 8.370 nan 0.000 0.505 320 S N 1.201 117.016 115.700 0.192 0.000 2.383 320 S HA -0.312 4.159 4.470 0.001 0.000 0.229 320 S C 1.982 176.667 174.600 0.142 0.000 1.030 320 S CA 1.420 59.707 58.200 0.144 0.000 1.002 320 S CB -1.192 62.063 63.200 0.091 0.000 0.829 320 S HN 0.575 nan 8.310 nan 0.000 0.467 321 H N 1.951 121.018 119.070 -0.005 0.000 2.491 321 H HA 0.159 4.716 4.556 0.001 0.000 0.290 321 H C 1.836 177.185 175.328 0.036 0.000 1.050 321 H CA 1.062 57.100 56.048 -0.017 0.000 1.309 321 H CB -0.871 28.919 29.762 0.047 0.000 1.392 321 H HN 0.467 nan 8.280 nan 0.000 0.554 322 L N 0.091 121.101 121.223 -0.356 0.000 2.552 322 L HA 0.029 4.370 4.340 0.001 0.000 0.227 322 L C 1.577 178.407 176.870 -0.067 0.000 1.146 322 L CA 0.280 54.965 54.840 -0.259 0.000 0.858 322 L CB -0.185 41.724 42.059 -0.249 0.000 0.969 322 L HN 0.156 nan 8.230 nan 0.000 0.451 323 M N -0.288 119.310 119.600 -0.003 0.000 2.371 323 M HA 0.288 4.768 4.480 0.001 0.000 0.246 323 M C 0.334 176.669 176.300 0.058 0.000 1.103 323 M CA 0.505 55.864 55.300 0.099 0.000 1.010 323 M CB -0.007 32.741 32.600 0.248 0.000 1.457 323 M HN 0.074 nan 8.290 nan 0.000 0.486 324 L N 0.542 121.737 121.223 -0.047 0.000 2.333 324 L HA 0.456 4.797 4.340 0.001 0.000 0.269 324 L C 0.030 176.896 176.870 -0.006 0.000 1.010 324 L CA -0.831 53.949 54.840 -0.100 0.000 0.818 324 L CB 1.825 43.773 42.059 -0.186 0.000 1.306 324 L HN -0.018 nan 8.230 nan 0.000 0.430 325 K N 2.082 122.499 120.400 0.028 0.000 2.234 325 K HA 0.419 4.740 4.320 0.001 0.000 0.277 325 K C -0.963 175.697 176.600 0.100 0.000 1.038 325 K CA -0.375 55.946 56.287 0.055 0.000 0.888 325 K CB 1.153 33.680 32.500 0.045 0.000 1.091 325 K HN 0.475 nan 8.250 nan 0.000 0.467 326 E N 2.586 122.842 120.200 0.094 0.000 2.218 326 E HA 0.051 4.402 4.350 0.001 0.000 0.263 326 E C -0.073 176.575 176.600 0.080 0.000 0.879 326 E CA -0.310 56.159 56.400 0.115 0.000 0.762 326 E CB 1.820 31.590 29.700 0.116 0.000 1.166 326 E HN 0.518 nan 8.360 nan 0.000 0.415 327 E N 0.808 121.045 120.200 0.061 0.000 2.065 327 E HA -0.182 4.169 4.350 0.001 0.000 0.201 327 E C 0.757 177.386 176.600 0.048 0.000 1.016 327 E CA 1.248 57.672 56.400 0.040 0.000 0.818 327 E CB 0.198 29.912 29.700 0.023 0.000 0.749 327 E HN 0.143 nan 8.360 nan 0.000 0.453 328 V N -0.355 119.593 119.914 0.056 0.000 2.925 328 V HA 0.312 4.433 4.120 0.001 0.000 0.311 328 V C -1.381 174.771 176.094 0.097 0.000 1.104 328 V CA -1.091 61.251 62.300 0.071 0.000 0.954 328 V CB 1.615 33.463 31.823 0.041 0.000 1.022 328 V HN 0.126 nan 8.190 nan 0.000 0.427 329 F N 5.575 125.502 119.950 -0.039 0.000 2.538 329 F HA 0.432 4.960 4.527 0.001 0.000 0.371 329 F C 1.188 176.940 175.800 -0.079 0.000 1.087 329 F CA 0.382 58.341 58.000 -0.068 0.000 1.250 329 F CB 0.666 39.599 39.000 -0.112 0.000 1.110 329 F HN 0.565 nan 8.300 nan 0.000 0.570 330 R N 3.679 123.767 120.500 -0.686 0.000 2.596 330 R HA 0.263 4.604 4.340 0.001 0.000 0.369 330 R C 0.401 176.332 176.300 -0.616 0.000 1.042 330 R CA -0.147 55.660 56.100 -0.488 0.000 1.120 330 R CB 0.623 30.757 30.300 -0.277 0.000 1.353 330 R HN 0.737 nan 8.270 nan 0.000 0.564 331 G N 0.734 108.778 108.800 -1.260 0.000 2.437 331 G HA2 0.221 4.182 3.960 0.001 0.000 0.319 331 G HA3 0.221 4.182 3.960 0.001 0.000 0.319 331 G C -0.264 174.505 174.900 -0.219 0.000 1.158 331 G CA -0.590 44.097 45.100 -0.688 0.000 0.899 331 G HN 0.055 nan 8.290 nan 0.000 0.502 332 K N 1.041 121.564 120.400 0.205 0.000 2.997 332 K HA 0.312 4.633 4.320 0.001 0.000 0.249 332 K C -0.944 175.965 176.600 0.515 0.000 1.284 332 K CA -0.123 56.358 56.287 0.323 0.000 1.245 332 K CB -0.219 32.484 32.500 0.339 0.000 1.670 332 K HN 0.475 nan 8.250 nan 0.000 0.385 333 F N -2.579 117.547 119.950 0.293 0.000 2.779 333 F HA 0.521 5.049 4.527 0.002 0.000 0.316 333 F C -1.292 174.609 175.800 0.170 0.000 1.164 333 F CA -1.554 56.543 58.000 0.161 0.000 0.924 333 F CB 0.895 39.913 39.000 0.030 0.000 1.348 333 F HN -0.232 nan 8.300 nan 0.000 0.467 334 I N 2.148 122.843 120.570 0.207 0.000 2.339 334 I HA 0.327 4.497 4.170 0.001 0.000 0.290 334 I C -0.918 175.246 176.117 0.078 0.000 0.994 334 I CA -0.673 60.617 61.300 -0.016 0.000 1.191 334 I CB 1.695 39.694 38.000 -0.001 0.000 1.343 334 I HN 0.576 nan 8.210 nan 0.000 0.458 335 Q N 5.431 125.136 119.800 -0.158 0.000 2.331 335 Q HA 0.254 4.594 4.340 0.001 0.000 0.257 335 Q C -1.169 174.787 176.000 -0.075 0.000 0.957 335 Q CA -0.203 55.608 55.803 0.013 0.000 0.923 335 Q CB 1.043 29.770 28.738 -0.018 0.000 1.212 335 Q HN 0.492 nan 8.270 nan 0.000 0.443 336 D N 3.846 124.229 120.400 -0.028 0.000 2.389 336 D HA 0.518 5.159 4.640 0.001 0.000 0.256 336 D C 0.394 176.636 176.300 -0.096 0.000 1.239 336 D CA 0.653 54.611 54.000 -0.070 0.000 0.925 336 D CB 0.213 40.976 40.800 -0.061 0.000 1.145 336 D HN 0.720 nan 8.370 nan 0.000 0.542 337 G N 4.665 113.391 108.800 -0.124 0.000 2.566 337 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 337 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 337 G C -1.454 173.268 174.900 -0.297 0.000 1.225 337 G CA -0.010 44.951 45.100 -0.232 0.000 0.966 337 G HN 0.495 nan 8.290 nan 0.000 0.560 338 P HA 0.101 nan 4.420 nan 0.000 0.249 338 P C 0.557 177.806 177.300 -0.084 0.000 1.241 338 P CA 0.657 63.487 63.100 -0.449 0.000 0.781 338 P CB 0.105 31.372 31.700 -0.722 0.000 1.088 339 R N -0.144 120.305 120.500 -0.084 0.000 2.604 339 R HA 0.692 5.033 4.340 0.001 0.000 0.287 339 R C -0.055 176.251 176.300 0.011 0.000 0.970 339 R CA -0.747 55.330 56.100 -0.039 0.000 0.946 339 R CB 1.369 31.633 30.300 -0.060 0.000 1.127 339 R HN -0.029 nan 8.270 nan 0.000 0.473 340 M N 1.675 121.270 119.600 -0.008 0.000 2.326 340 M HA 0.490 4.970 4.480 0.001 0.000 0.306 340 M C -0.522 175.772 176.300 -0.010 0.000 1.054 340 M CA -0.234 55.087 55.300 0.036 0.000 0.922 340 M CB 2.503 35.062 32.600 -0.067 0.000 1.632 340 M HN 0.365 nan 8.290 nan 0.000 0.436 341 R N 0.579 121.113 120.500 0.057 0.000 2.869 341 R HA 0.846 5.187 4.340 0.001 0.000 0.263 341 R C -1.556 174.777 176.300 0.056 0.000 1.066 341 R CA -1.097 55.014 56.100 0.020 0.000 0.960 341 R CB 2.397 32.709 30.300 0.020 0.000 1.221 341 R HN 0.503 nan 8.270 nan 0.000 0.474 342 V N 0.464 120.394 119.914 0.025 0.000 2.975 342 V HA 0.587 4.708 4.120 0.001 0.000 0.318 342 V C -0.661 175.493 176.094 0.099 0.000 1.077 342 V CA -0.339 61.992 62.300 0.053 0.000 1.000 342 V CB 1.894 33.701 31.823 -0.026 0.000 1.066 342 V HN 0.724 nan 8.190 nan 0.000 0.452 343 K N 0.000 120.479 120.400 0.131 0.000 2.780 343 K HA 0.000 4.321 4.320 0.001 0.000 0.191 343 K CA 0.000 56.358 56.287 0.118 0.000 0.838 343 K CB 0.000 32.553 32.500 0.088 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543