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 3q1k_1_D DATA FIRST_RESID 3 DATA SEQUENCE KLRVGIVFGG KSAEHEVSLQ SAKNIVDAID KTRFDVVLLG IDKAGQWHVN DATA SEQUENCE DAENYLQNAD DPAHIALRPS AISLAQVPGK HQHQLINAQN GQPLPTVDVI DATA SEQUENCE FPIVHGTLGE DGSLQGXLRV ANLPFVGSDV LSSAACXDKD VAKRLLRDAG DATA SEQUENCE LNIAPFITLT RTNRHAFSFA EVESRLGLPL FVKPANQGSS VGVSKVANEA DATA SEQUENCE QYQQAVALAF EFDHKVVVEQ GIKGREIECA VLGNDNPQAS TCGEIVLNSE DATA SEQUENCE FXXXXXXYID DNGAQVVVPA QIPSEVNDKI RAIAIQAYQT LGCAGXARVD DATA SEQUENCE VFLTADNEVV INEINTLPGF TNISXYPKLW QASGLGYTDL ISRLIELALE DATA SEQUENCE RHTANNALKT T 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 4 L N 2.992 124.253 121.223 0.064 0.000 2.367 4 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 4 L C 0.354 177.335 176.870 0.185 0.000 1.129 4 L CA -0.280 54.653 54.840 0.154 0.000 0.839 4 L CB 0.358 42.585 42.059 0.280 0.000 1.133 4 L HN 0.342 nan 8.230 nan 0.000 0.453 5 R N 2.384 122.955 120.500 0.118 0.000 2.267 5 R HA 0.334 4.674 4.340 -0.000 0.000 0.319 5 R C -0.896 175.456 176.300 0.086 0.000 1.067 5 R CA -0.384 55.775 56.100 0.098 0.000 0.936 5 R CB 1.027 31.368 30.300 0.068 0.000 1.006 5 R HN 0.327 nan 8.270 nan 0.000 0.452 6 V N 2.931 122.887 119.914 0.070 0.000 2.347 6 V HA 0.339 4.459 4.120 -0.000 0.000 0.280 6 V C 0.622 176.722 176.094 0.009 0.000 1.021 6 V CA -0.767 61.543 62.300 0.017 0.000 0.847 6 V CB 1.670 33.454 31.823 -0.065 0.000 0.990 6 V HN 0.920 nan 8.190 nan 0.000 0.444 7 G N 5.650 114.467 108.800 0.028 0.000 2.350 7 G HA2 0.572 4.532 3.960 -0.000 0.000 0.306 7 G HA3 0.572 4.532 3.960 -0.000 0.000 0.306 7 G C -0.345 174.571 174.900 0.027 0.000 1.094 7 G CA -0.423 44.696 45.100 0.031 0.000 0.953 7 G HN 0.678 nan 8.290 nan 0.000 0.420 8 I N 2.704 123.267 120.570 -0.011 0.000 2.337 8 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 8 I C -0.151 176.018 176.117 0.086 0.000 1.046 8 I CA -0.423 60.858 61.300 -0.031 0.000 1.324 8 I CB 1.513 39.392 38.000 -0.202 0.000 1.409 8 I HN 0.009 nan 8.210 nan 0.000 0.494 9 V N 8.358 128.284 119.914 0.020 0.000 2.347 9 V HA 0.482 4.602 4.120 -0.000 0.000 0.280 9 V C -0.291 175.754 176.094 -0.080 0.000 1.021 9 V CA -0.423 61.796 62.300 -0.135 0.000 0.847 9 V CB 0.657 32.306 31.823 -0.292 0.000 0.990 9 V HN 0.599 nan 8.190 nan 0.000 0.444 10 F N 2.296 122.042 119.950 -0.340 0.000 2.685 10 F HA 1.001 5.528 4.527 -0.000 0.000 0.315 10 F C 0.502 176.121 175.800 -0.301 0.000 1.126 10 F CA -0.010 57.806 58.000 -0.306 0.000 0.950 10 F CB 1.541 40.391 39.000 -0.250 0.000 1.360 10 F HN 0.922 nan 8.300 nan 0.000 0.469 11 G N 0.475 109.099 108.800 -0.294 0.000 2.848 11 G HA2 0.439 4.399 3.960 -0.000 0.000 0.246 11 G HA3 0.439 4.399 3.960 -0.000 0.000 0.246 11 G C 0.449 175.245 174.900 -0.174 0.000 1.374 11 G CA 0.413 45.205 45.100 -0.514 0.000 0.982 11 G HN 3.106 nan 8.290 nan 0.000 0.563 12 G N -1.046 107.774 108.800 0.032 0.000 2.663 12 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 12 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 12 G C 0.363 175.370 174.900 0.178 0.000 1.288 12 G CA 0.647 45.785 45.100 0.064 0.000 0.836 12 G HN 1.189 nan 8.290 nan 0.000 0.584 13 K N -0.327 120.120 120.400 0.079 0.000 2.283 13 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 13 K C 2.012 178.644 176.600 0.053 0.000 1.048 13 K CA 0.971 57.287 56.287 0.048 0.000 0.948 13 K CB -0.187 32.336 32.500 0.039 0.000 0.742 13 K HN 0.658 nan 8.250 nan 0.000 0.458 14 S N -0.185 115.558 115.700 0.071 0.000 2.559 14 S HA -0.018 4.452 4.470 -0.000 0.000 0.282 14 S C 1.163 175.801 174.600 0.064 0.000 1.336 14 S CA 0.189 58.425 58.200 0.061 0.000 1.037 14 S CB 1.094 64.331 63.200 0.062 0.000 0.853 14 S HN 0.327 nan 8.310 nan 0.000 0.523 15 A N 3.125 125.963 122.820 0.029 0.000 2.125 15 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 15 A C 1.616 179.206 177.584 0.010 0.000 1.156 15 A CA 1.582 53.618 52.037 -0.000 0.000 0.671 15 A CB -0.574 18.402 19.000 -0.040 0.000 0.794 15 A HN 0.878 nan 8.150 nan 0.000 0.459 16 E N -1.379 118.854 120.200 0.055 0.000 2.494 16 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 16 E C 1.212 177.903 176.600 0.150 0.000 1.074 16 E CA 0.163 56.618 56.400 0.091 0.000 0.867 16 E CB -0.484 29.301 29.700 0.142 0.000 0.924 16 E HN 0.806 nan 8.360 nan 0.000 0.502 17 H N 1.017 120.115 119.070 0.046 0.000 2.267 17 H HA -0.210 4.346 4.556 -0.000 0.000 0.291 17 H C 1.438 176.823 175.328 0.096 0.000 1.094 17 H CA 2.355 58.435 56.048 0.055 0.000 1.227 17 H CB 0.353 30.137 29.762 0.037 0.000 1.351 17 H HN 0.070 nan 8.280 nan 0.000 0.483 18 E N -0.633 119.693 120.200 0.209 0.000 2.106 18 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 18 E C 2.474 179.144 176.600 0.117 0.000 0.984 18 E CA 1.033 57.540 56.400 0.179 0.000 0.806 18 E CB -0.091 29.772 29.700 0.271 0.000 0.750 18 E HN 0.318 nan 8.360 nan 0.000 0.458 19 V N 0.218 120.204 119.914 0.120 0.000 2.515 19 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 19 V C 2.284 178.508 176.094 0.217 0.000 1.058 19 V CA 1.777 64.154 62.300 0.128 0.000 1.064 19 V CB -0.451 31.410 31.823 0.063 0.000 0.675 19 V HN 0.278 nan 8.190 nan 0.000 0.461 20 S N -0.318 115.501 115.700 0.199 0.000 2.368 20 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 20 S C 1.935 176.561 174.600 0.045 0.000 1.029 20 S CA 1.416 59.647 58.200 0.052 0.000 0.988 20 S CB -0.275 62.846 63.200 -0.131 0.000 0.838 20 S HN 0.522 nan 8.310 nan 0.000 0.462 21 L N 0.849 122.092 121.223 0.034 0.000 2.042 21 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 21 L C 2.807 179.684 176.870 0.012 0.000 1.076 21 L CA 1.638 56.523 54.840 0.076 0.000 0.749 21 L CB -0.655 41.439 42.059 0.058 0.000 0.893 21 L HN 0.415 nan 8.230 nan 0.000 0.432 22 Q N -0.733 119.088 119.800 0.035 0.000 2.123 22 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 22 Q C 2.444 178.465 176.000 0.035 0.000 0.966 22 Q CA 1.530 57.349 55.803 0.028 0.000 0.845 22 Q CB -0.076 28.688 28.738 0.044 0.000 0.907 22 Q HN 0.383 nan 8.270 nan 0.000 0.439 23 S N 0.991 116.741 115.700 0.084 0.000 2.353 23 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 23 S C 2.095 176.664 174.600 -0.051 0.000 1.035 23 S CA 1.257 59.520 58.200 0.104 0.000 1.025 23 S CB -0.407 62.925 63.200 0.219 0.000 0.902 23 S HN 0.533 nan 8.310 nan 0.000 0.440 24 A N 1.588 124.304 122.820 -0.172 0.000 1.902 24 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 24 A C 2.023 179.435 177.584 -0.286 0.000 1.181 24 A CA 1.873 53.669 52.037 -0.401 0.000 0.623 24 A CB -0.572 17.929 19.000 -0.832 0.000 0.818 24 A HN 0.502 nan 8.150 nan 0.000 0.443 25 K N -0.336 119.979 120.400 -0.141 0.000 2.063 25 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 25 K C 1.442 178.031 176.600 -0.018 0.000 1.048 25 K CA 1.803 58.072 56.287 -0.030 0.000 0.928 25 K CB -0.235 32.246 32.500 -0.031 0.000 0.713 25 K HN 0.440 nan 8.250 nan 0.000 0.442 26 N N 0.752 119.449 118.700 -0.005 0.000 2.354 26 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 26 N C 1.846 177.384 175.510 0.046 0.000 1.021 26 N CA 0.889 53.967 53.050 0.047 0.000 0.887 26 N CB -0.073 38.463 38.487 0.082 0.000 0.974 26 N HN 0.279 nan 8.380 nan 0.000 0.437 27 I N 0.290 120.837 120.570 -0.039 0.000 2.202 27 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 27 I C 2.026 178.070 176.117 -0.122 0.000 1.091 27 I CA 0.669 61.894 61.300 -0.126 0.000 1.368 27 I CB -0.222 37.514 38.000 -0.441 0.000 1.058 27 I HN -0.123 nan 8.210 nan 0.000 0.410 28 V N 0.895 120.718 119.914 -0.152 0.000 2.324 28 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 28 V C 1.901 177.979 176.094 -0.027 0.000 1.060 28 V CA 2.053 64.284 62.300 -0.116 0.000 1.042 28 V CB -0.646 31.103 31.823 -0.124 0.000 0.650 28 V HN 0.430 nan 8.190 nan 0.000 0.450 29 D N -0.221 120.183 120.400 0.007 0.000 2.234 29 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 29 D C 2.032 178.367 176.300 0.057 0.000 0.962 29 D CA 1.335 55.357 54.000 0.036 0.000 0.855 29 D CB 0.040 40.865 40.800 0.042 0.000 0.951 29 D HN 0.479 nan 8.370 nan 0.000 0.500 30 A N 0.525 123.392 122.820 0.078 0.000 2.095 30 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 30 A C 1.259 178.913 177.584 0.117 0.000 1.162 30 A CA -0.332 51.776 52.037 0.119 0.000 0.753 30 A CB -0.086 19.034 19.000 0.200 0.000 0.840 30 A HN 0.199 nan 8.150 nan 0.000 0.468 31 I N 1.041 121.664 120.570 0.088 0.000 2.880 31 I HA -0.071 4.099 4.170 -0.000 0.000 0.296 31 I C -0.278 175.947 176.117 0.181 0.000 1.220 31 I CA -0.071 61.301 61.300 0.120 0.000 1.435 31 I CB 0.438 38.466 38.000 0.048 0.000 1.339 31 I HN 0.141 nan 8.210 nan 0.000 0.583 32 D N 6.769 127.342 120.400 0.289 0.000 2.346 32 D HA -0.009 4.631 4.640 -0.000 0.000 0.267 32 D C 0.669 177.071 176.300 0.170 0.000 1.320 32 D CA 0.105 54.236 54.000 0.218 0.000 0.951 32 D CB 0.845 41.773 40.800 0.214 0.000 1.079 32 D HN 0.355 nan 8.370 nan 0.000 0.509 33 K N 0.944 121.401 120.400 0.095 0.000 2.362 33 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 33 K C 1.990 178.589 176.600 -0.002 0.000 1.046 33 K CA 1.002 57.326 56.287 0.061 0.000 0.952 33 K CB -0.196 32.331 32.500 0.045 0.000 0.753 33 K HN 0.531 nan 8.250 nan 0.000 0.466 34 T N -2.226 112.307 114.554 -0.035 0.000 2.951 34 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 34 T C 1.787 176.389 174.700 -0.163 0.000 1.073 34 T CA 0.682 62.737 62.100 -0.075 0.000 1.134 34 T CB 0.018 68.848 68.868 -0.063 0.000 0.884 34 T HN 0.124 nan 8.240 nan 0.000 0.479 35 R N -0.658 119.659 120.500 -0.306 0.000 2.195 35 R HA 0.363 4.703 4.340 -0.000 0.000 0.197 35 R C -0.539 175.343 176.300 -0.696 0.000 0.990 35 R CA 0.161 55.870 56.100 -0.651 0.000 1.048 35 R CB 0.402 30.005 30.300 -1.161 0.000 0.997 35 R HN 0.357 nan 8.270 nan 0.000 0.502 36 F N 0.651 120.608 119.950 0.011 0.000 2.529 36 F HA 0.347 4.874 4.527 -0.000 0.000 0.320 36 F C -0.367 175.434 175.800 0.003 0.000 1.118 36 F CA -1.560 56.446 58.000 0.010 0.000 0.915 36 F CB 1.456 40.466 39.000 0.017 0.000 1.161 36 F HN -0.297 nan 8.300 nan 0.000 0.445 37 D N 2.052 122.564 120.400 0.186 0.000 2.177 37 D HA 0.463 5.103 4.640 -0.000 0.000 0.247 37 D C -0.732 175.620 176.300 0.086 0.000 1.063 37 D CA -0.123 53.938 54.000 0.102 0.000 0.867 37 D CB 2.157 42.998 40.800 0.067 0.000 1.168 37 D HN 0.358 nan 8.370 nan 0.000 0.445 38 V N 0.346 120.280 119.914 0.034 0.000 2.435 38 V HA 0.681 4.801 4.120 -0.000 0.000 0.290 38 V C -0.012 176.064 176.094 -0.030 0.000 1.030 38 V CA -0.873 61.418 62.300 -0.015 0.000 0.881 38 V CB 1.384 33.163 31.823 -0.072 0.000 0.983 38 V HN 0.278 nan 8.190 nan 0.000 0.445 39 V N 4.889 124.790 119.914 -0.023 0.000 2.459 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.295 39 V C -0.411 175.668 176.094 -0.025 0.000 1.029 39 V CA -0.716 61.575 62.300 -0.014 0.000 0.874 39 V CB 1.432 33.269 31.823 0.022 0.000 0.985 39 V HN 0.897 nan 8.190 nan 0.000 0.438 40 L N 6.262 127.466 121.223 -0.032 0.000 2.261 40 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 40 L C -0.690 176.243 176.870 0.105 0.000 1.059 40 L CA -0.564 54.298 54.840 0.036 0.000 0.816 40 L CB 1.256 43.256 42.059 -0.098 0.000 1.191 40 L HN 0.498 nan 8.230 nan 0.000 0.431 41 L N 4.328 125.613 121.223 0.104 0.000 2.475 41 L HA 0.385 4.725 4.340 -0.000 0.000 0.253 41 L C 0.809 177.430 176.870 -0.415 0.000 1.137 41 L CA -0.101 54.694 54.840 -0.076 0.000 1.058 41 L CB 0.554 42.565 42.059 -0.080 0.000 1.382 41 L HN 0.494 nan 8.230 nan 0.000 0.416 42 G N 2.884 111.389 108.800 -0.492 0.000 2.390 42 G HA2 0.546 4.506 3.960 -0.000 0.000 0.270 42 G HA3 0.546 4.506 3.960 -0.000 0.000 0.270 42 G C -0.201 174.350 174.900 -0.582 0.000 1.211 42 G CA -0.325 44.162 45.100 -1.022 0.000 0.842 42 G HN 0.382 nan 8.290 nan 0.000 0.519 43 I N 2.529 122.706 120.570 -0.655 0.000 2.355 43 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 43 I C -0.271 175.808 176.117 -0.063 0.000 0.999 43 I CA -0.966 60.106 61.300 -0.379 0.000 1.163 43 I CB 1.688 39.361 38.000 -0.544 0.000 1.316 43 I HN 0.624 nan 8.210 nan 0.000 0.454 44 D N 5.714 126.173 120.400 0.098 0.000 2.393 44 D HA 0.062 4.702 4.640 -0.000 0.000 0.246 44 D C 0.680 177.017 176.300 0.061 0.000 1.275 44 D CA -0.336 53.746 54.000 0.137 0.000 0.979 44 D CB 0.853 41.738 40.800 0.142 0.000 1.101 44 D HN 0.314 nan 8.370 nan 0.000 0.505 45 K N -0.954 119.377 120.400 -0.116 0.000 2.362 45 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 45 K C 1.647 178.213 176.600 -0.057 0.000 1.046 45 K CA 0.938 57.098 56.287 -0.212 0.000 0.952 45 K CB -0.117 32.187 32.500 -0.328 0.000 0.753 45 K HN 0.498 nan 8.250 nan 0.000 0.466 46 A N 0.083 122.901 122.820 -0.003 0.000 2.208 46 A HA 0.175 4.495 4.320 -0.000 0.000 0.209 46 A C 1.360 178.975 177.584 0.050 0.000 1.161 46 A CA 0.834 52.886 52.037 0.026 0.000 0.782 46 A CB -0.165 18.859 19.000 0.040 0.000 0.816 46 A HN 0.372 nan 8.150 nan 0.000 0.477 47 G N -1.405 107.435 108.800 0.067 0.000 2.141 47 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.231 47 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.231 47 G C -0.098 174.903 174.900 0.168 0.000 0.984 47 G CA 0.091 45.253 45.100 0.103 0.000 0.660 47 G HN 0.495 nan 8.290 nan 0.000 0.525 48 Q N -0.658 119.219 119.800 0.129 0.000 2.243 48 Q HA 0.467 4.807 4.340 -0.000 0.000 0.252 48 Q C -0.364 175.612 176.000 -0.040 0.000 0.909 48 Q CA -0.349 55.498 55.803 0.074 0.000 0.922 48 Q CB 1.180 29.947 28.738 0.048 0.000 1.215 48 Q HN 0.330 nan 8.270 nan 0.000 0.427 49 W N 2.532 123.573 121.300 -0.431 0.000 2.376 49 W HA 0.326 4.986 4.660 0.000 0.000 0.322 49 W C 0.554 176.653 176.519 -0.700 0.000 1.160 49 W CA -0.037 57.060 57.345 -0.413 0.000 1.218 49 W CB 0.727 30.048 29.460 -0.231 0.000 1.205 49 W HN 0.482 nan 8.180 nan 0.000 0.559 50 H N 0.182 119.314 119.070 0.104 0.000 2.977 50 H HA 0.541 5.097 4.556 0.000 0.000 0.350 50 H C -1.106 174.244 175.328 0.037 0.000 1.238 50 H CA -1.016 55.069 56.048 0.061 0.000 1.124 50 H CB 1.449 31.224 29.762 0.022 0.000 1.866 50 H HN -0.023 nan 8.280 nan 0.000 0.550 51 V N 1.866 121.887 119.914 0.178 0.000 2.427 51 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 51 V C -0.008 176.150 176.094 0.106 0.000 1.034 51 V CA -0.604 61.763 62.300 0.111 0.000 0.893 51 V CB 1.238 33.113 31.823 0.086 0.000 0.982 51 V HN 0.633 nan 8.190 nan 0.000 0.452 52 N N 1.745 120.495 118.700 0.085 0.000 2.402 52 N HA 0.466 5.206 4.740 -0.000 0.000 0.294 52 N C -1.231 174.306 175.510 0.045 0.000 1.203 52 N CA -0.750 52.356 53.050 0.093 0.000 0.838 52 N CB 1.490 40.076 38.487 0.165 0.000 1.306 52 N HN 0.766 nan 8.380 nan 0.000 0.510 53 D N 0.279 120.727 120.400 0.079 0.000 2.317 53 D HA 0.345 4.985 4.640 -0.000 0.000 0.234 53 D C 0.346 176.692 176.300 0.077 0.000 1.112 53 D CA -0.577 53.459 54.000 0.060 0.000 0.840 53 D CB 1.334 42.182 40.800 0.080 0.000 1.078 53 D HN 0.583 nan 8.370 nan 0.000 0.486 54 A N 4.357 127.158 122.820 -0.031 0.000 2.131 54 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 54 A C 1.679 179.387 177.584 0.205 0.000 1.158 54 A CA 1.096 53.108 52.037 -0.042 0.000 0.665 54 A CB -0.274 18.668 19.000 -0.096 0.000 0.795 54 A HN 0.602 nan 8.150 nan 0.000 0.460 55 E N -0.617 119.671 120.200 0.148 0.000 2.216 55 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 55 E C 0.144 176.827 176.600 0.139 0.000 0.988 55 E CA 0.738 57.213 56.400 0.124 0.000 0.834 55 E CB -0.161 29.583 29.700 0.073 0.000 0.772 55 E HN 0.611 nan 8.360 nan 0.000 0.479 56 N N -0.647 118.166 118.700 0.189 0.000 2.839 56 N HA 0.015 4.755 4.740 -0.000 0.000 0.230 56 N C -0.794 174.827 175.510 0.185 0.000 1.388 56 N CA -0.158 52.967 53.050 0.125 0.000 0.747 56 N CB -0.130 38.400 38.487 0.070 0.000 1.411 56 N HN 0.051 nan 8.380 nan 0.000 0.556 57 Y N 0.393 120.716 120.300 0.038 0.000 2.448 57 Y HA 0.566 5.116 4.550 0.000 0.000 0.257 57 Y C -0.787 175.161 175.900 0.081 0.000 1.089 57 Y CA -0.536 57.605 58.100 0.068 0.000 1.245 57 Y CB 0.624 39.150 38.460 0.110 0.000 1.282 57 Y HN 0.033 nan 8.280 nan 0.000 0.529 58 L N 2.888 123.835 121.223 -0.460 0.000 2.362 58 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 58 L C -0.873 175.904 176.870 -0.155 0.000 0.998 58 L CA -0.935 53.714 54.840 -0.318 0.000 0.820 58 L CB 2.284 44.048 42.059 -0.492 0.000 1.270 58 L HN 0.105 nan 8.230 nan 0.000 0.415 59 Q N 3.321 123.082 119.800 -0.064 0.000 2.257 59 Q HA 0.298 4.638 4.340 -0.000 0.000 0.255 59 Q C -0.512 175.477 176.000 -0.019 0.000 0.920 59 Q CA -0.698 55.086 55.803 -0.031 0.000 0.927 59 Q CB 1.031 29.767 28.738 -0.003 0.000 1.229 59 Q HN 0.527 nan 8.270 nan 0.000 0.433 60 N N 0.724 119.412 118.700 -0.020 0.000 2.746 60 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 60 N C 0.205 175.698 175.510 -0.028 0.000 1.055 60 N CA 0.816 53.862 53.050 -0.007 0.000 0.699 60 N CB -1.425 37.085 38.487 0.037 0.000 0.919 60 N HN 0.824 nan 8.380 nan 0.000 0.548 61 A N 0.147 122.931 122.820 -0.059 0.000 2.024 61 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 61 A C 1.916 179.469 177.584 -0.052 0.000 1.164 61 A CA 2.023 54.013 52.037 -0.079 0.000 0.643 61 A CB -0.130 18.799 19.000 -0.119 0.000 0.806 61 A HN 0.593 nan 8.150 nan 0.000 0.451 62 D N -0.338 120.037 120.400 -0.041 0.000 2.213 62 D HA -0.033 4.606 4.640 -0.000 0.000 0.205 62 D C 0.213 176.486 176.300 -0.045 0.000 0.961 62 D CA 0.757 54.735 54.000 -0.036 0.000 0.853 62 D CB -0.475 40.308 40.800 -0.029 0.000 0.967 62 D HN 0.297 nan 8.370 nan 0.000 0.496 63 D N 0.434 120.801 120.400 -0.054 0.000 2.428 63 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 63 D C -1.812 174.410 176.300 -0.130 0.000 1.123 63 D CA -2.496 51.443 54.000 -0.102 0.000 0.869 63 D CB 1.765 42.501 40.800 -0.106 0.000 1.032 63 D HN -0.206 nan 8.370 nan 0.000 0.506 64 P HA -0.095 nan 4.420 nan 0.000 0.216 64 P C -0.263 176.954 177.300 -0.138 0.000 1.150 64 P CA 0.921 63.980 63.100 -0.069 0.000 0.843 64 P CB 0.147 31.827 31.700 -0.034 0.000 0.787 65 A N -0.662 121.904 122.820 -0.424 0.000 2.371 65 A HA 0.325 4.645 4.320 -0.000 0.000 0.257 65 A C 0.407 177.626 177.584 -0.608 0.000 1.089 65 A CA 0.034 51.603 52.037 -0.779 0.000 0.794 65 A CB -0.523 17.796 19.000 -1.135 0.000 1.029 65 A HN 0.385 nan 8.150 nan 0.000 0.488 66 H N -0.951 118.034 119.070 -0.142 0.000 3.882 66 H HA -0.162 4.394 4.556 -0.000 0.000 0.165 66 H C 0.303 175.627 175.328 -0.007 0.000 0.896 66 H CA 1.015 57.030 56.048 -0.055 0.000 1.243 66 H CB -2.174 27.547 29.762 -0.069 0.000 0.958 66 H HN 0.684 nan 8.280 nan 0.000 0.400 67 I N 1.384 122.005 120.570 0.084 0.000 2.598 67 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 67 I C 0.661 176.852 176.117 0.124 0.000 1.140 67 I CA 0.646 61.990 61.300 0.073 0.000 1.420 67 I CB 0.113 38.139 38.000 0.044 0.000 1.387 67 I HN 0.419 nan 8.210 nan 0.000 0.553 68 A N 7.254 130.133 122.820 0.099 0.000 2.556 68 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 68 A C -1.344 176.313 177.584 0.121 0.000 1.091 68 A CA -0.724 51.397 52.037 0.138 0.000 0.704 68 A CB 1.421 20.480 19.000 0.098 0.000 1.300 68 A HN 0.648 nan 8.150 nan 0.000 0.406 69 L N 1.294 122.629 121.223 0.187 0.000 2.361 69 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 69 L C 0.899 177.817 176.870 0.079 0.000 1.113 69 L CA 0.094 55.029 54.840 0.157 0.000 0.849 69 L CB 0.225 42.387 42.059 0.170 0.000 1.155 69 L HN 0.740 nan 8.230 nan 0.000 0.452 70 R N 7.274 127.812 120.500 0.063 0.000 2.522 70 R HA 0.193 4.533 4.340 -0.000 0.000 0.284 70 R C -2.131 174.159 176.300 -0.017 0.000 1.032 70 R CA -1.112 55.002 56.100 0.025 0.000 1.049 70 R CB 0.308 30.629 30.300 0.035 0.000 0.956 70 R HN 0.519 nan 8.270 nan 0.000 0.422 71 P HA -0.018 nan 4.420 nan 0.000 0.268 71 P C -0.980 176.230 177.300 -0.149 0.000 1.208 71 P CA -0.077 62.931 63.100 -0.153 0.000 0.777 71 P CB 1.317 32.958 31.700 -0.099 0.000 0.875 72 S N -0.195 115.348 115.700 -0.262 0.000 2.599 72 S HA 0.599 5.069 4.470 -0.000 0.000 0.287 72 S C 0.770 175.345 174.600 -0.041 0.000 1.105 72 S CA -0.154 57.976 58.200 -0.117 0.000 0.899 72 S CB 1.323 64.486 63.200 -0.063 0.000 1.100 72 S HN 0.418 nan 8.310 nan 0.000 0.482 73 A N 2.435 125.270 122.820 0.025 0.000 2.081 73 A HA 0.418 4.738 4.320 -0.000 0.000 0.214 73 A C 0.587 178.226 177.584 0.091 0.000 1.158 73 A CA 0.301 52.367 52.037 0.049 0.000 0.724 73 A CB -0.351 18.670 19.000 0.034 0.000 0.826 73 A HN 0.743 nan 8.150 nan 0.000 0.463 74 I N 1.278 121.918 120.570 0.116 0.000 2.281 74 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 74 I C 0.228 176.460 176.117 0.193 0.000 1.085 74 I CA -0.119 61.254 61.300 0.121 0.000 1.257 74 I CB 0.994 39.049 38.000 0.092 0.000 1.430 74 I HN 0.049 nan 8.210 nan 0.000 0.489 75 S N 6.711 122.498 115.700 0.144 0.000 2.610 75 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 75 S C -0.263 174.336 174.600 -0.001 0.000 1.274 75 S CA -0.506 57.725 58.200 0.052 0.000 1.023 75 S CB 0.751 63.971 63.200 0.034 0.000 0.962 75 S HN 0.387 nan 8.310 nan 0.000 0.523 76 L N 2.804 124.001 121.223 -0.044 0.000 2.334 76 L HA 0.791 5.131 4.340 -0.000 0.000 0.276 76 L C 0.066 176.868 176.870 -0.114 0.000 1.014 76 L CA -0.730 54.094 54.840 -0.027 0.000 0.815 76 L CB 1.682 43.783 42.059 0.070 0.000 1.268 76 L HN 0.715 nan 8.230 nan 0.000 0.428 77 A N 2.575 125.328 122.820 -0.112 0.000 2.430 77 A HA 0.666 4.986 4.320 -0.000 0.000 0.300 77 A C -1.197 176.287 177.584 -0.168 0.000 1.124 77 A CA -0.545 51.395 52.037 -0.163 0.000 0.766 77 A CB 2.014 20.947 19.000 -0.112 0.000 1.328 77 A HN 0.692 nan 8.150 nan 0.000 0.424 78 Q N 0.745 120.421 119.800 -0.206 0.000 2.312 78 Q HA 0.623 4.963 4.340 -0.000 0.000 0.263 78 Q C -1.830 174.101 176.000 -0.116 0.000 0.995 78 Q CA -0.596 55.105 55.803 -0.170 0.000 0.853 78 Q CB 1.780 30.378 28.738 -0.234 0.000 1.300 78 Q HN 0.509 nan 8.270 nan 0.000 0.448 79 V N 5.539 125.407 119.914 -0.077 0.000 2.294 79 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 79 V C -2.227 173.834 176.094 -0.055 0.000 1.027 79 V CA -1.774 60.494 62.300 -0.053 0.000 0.823 79 V CB 0.664 32.473 31.823 -0.023 0.000 1.030 79 V HN 0.796 nan 8.190 nan 0.000 0.457 80 P HA 0.311 nan 4.420 nan 0.000 0.269 80 P C 1.045 178.317 177.300 -0.046 0.000 1.209 80 P CA 0.932 63.995 63.100 -0.060 0.000 0.776 80 P CB 0.846 32.512 31.700 -0.055 0.000 0.876 81 G N 0.449 109.212 108.800 -0.062 0.000 2.176 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 81 G C 0.005 174.890 174.900 -0.024 0.000 0.979 81 G CA -0.215 44.862 45.100 -0.039 0.000 0.641 81 G HN 0.511 nan 8.290 nan 0.000 0.530 82 K N 0.122 120.487 120.400 -0.057 0.000 2.130 82 K HA 0.486 4.806 4.320 -0.000 0.000 0.268 82 K C 0.393 176.933 176.600 -0.100 0.000 0.983 82 K CA -0.758 55.525 56.287 -0.008 0.000 0.893 82 K CB 0.985 33.494 32.500 0.014 0.000 1.066 82 K HN 0.372 nan 8.250 nan 0.000 0.450 83 H N 0.713 119.781 119.070 -0.003 0.000 2.551 83 H HA 0.038 4.594 4.556 0.000 0.000 0.271 83 H C 0.199 175.505 175.328 -0.037 0.000 0.984 83 H CA 0.262 56.307 56.048 -0.004 0.000 1.164 83 H CB 1.215 30.979 29.762 0.003 0.000 1.437 83 H HN 0.544 nan 8.280 nan 0.000 0.550 84 Q N -0.865 118.943 119.800 0.014 0.000 2.482 84 Q HA 0.163 4.503 4.340 -0.000 0.000 0.286 84 Q C -0.902 175.050 176.000 -0.081 0.000 1.007 84 Q CA -0.983 54.751 55.803 -0.115 0.000 0.801 84 Q CB 1.731 30.299 28.738 -0.283 0.000 1.455 84 Q HN 0.156 nan 8.270 nan 0.000 0.398 85 H N 0.054 119.139 119.070 0.025 0.000 2.741 85 H HA -0.155 4.401 4.556 -0.000 0.000 0.305 85 H C 0.309 175.638 175.328 0.001 0.000 1.169 85 H CA 1.278 57.334 56.048 0.015 0.000 1.144 85 H CB -1.770 28.002 29.762 0.015 0.000 1.397 85 H HN 0.727 nan 8.280 nan 0.000 0.409 86 Q N -0.095 119.757 119.800 0.087 0.000 2.226 86 Q HA 0.097 4.437 4.340 -0.000 0.000 0.204 86 Q C 0.907 176.913 176.000 0.010 0.000 0.975 86 Q CA 0.947 56.765 55.803 0.025 0.000 0.866 86 Q CB 0.392 29.125 28.738 -0.009 0.000 0.915 86 Q HN 0.533 nan 8.270 nan 0.000 0.440 87 L N 1.496 122.741 121.223 0.036 0.000 2.307 87 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 87 L C -0.252 176.627 176.870 0.015 0.000 1.023 87 L CA -0.913 53.936 54.840 0.014 0.000 0.810 87 L CB 1.144 43.231 42.059 0.045 0.000 1.231 87 L HN 0.114 nan 8.230 nan 0.000 0.423 88 I N -0.972 119.590 120.570 -0.013 0.000 2.892 88 I HA 0.489 4.659 4.170 -0.000 0.000 0.306 88 I C -0.359 175.748 176.117 -0.017 0.000 1.078 88 I CA -0.924 60.365 61.300 -0.018 0.000 1.032 88 I CB 1.974 39.959 38.000 -0.026 0.000 1.229 88 I HN 0.467 nan 8.210 nan 0.000 0.435 89 N N 3.086 121.779 118.700 -0.012 0.000 2.434 89 N HA 0.065 4.805 4.740 -0.000 0.000 0.268 89 N C 0.859 176.361 175.510 -0.013 0.000 1.256 89 N CA 0.697 53.745 53.050 -0.003 0.000 0.914 89 N CB 1.572 40.058 38.487 -0.001 0.000 1.088 89 N HN 0.862 nan 8.380 nan 0.000 0.478 90 A N 3.726 126.536 122.820 -0.016 0.000 2.121 90 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 90 A C 1.905 179.480 177.584 -0.015 0.000 1.154 90 A CA 1.228 53.249 52.037 -0.027 0.000 0.679 90 A CB -0.274 18.702 19.000 -0.041 0.000 0.795 90 A HN 0.869 nan 8.150 nan 0.000 0.458 91 Q N -0.027 119.771 119.800 -0.003 0.000 2.302 91 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 91 Q C 0.897 176.895 176.000 -0.003 0.000 0.936 91 Q CA 1.444 57.248 55.803 0.001 0.000 0.886 91 Q CB 0.073 28.818 28.738 0.011 0.000 0.986 91 Q HN 0.741 nan 8.270 nan 0.000 0.487 92 N N -2.272 116.425 118.700 -0.006 0.000 2.082 92 N HA 0.156 4.896 4.740 -0.000 0.000 0.228 92 N C 0.643 176.145 175.510 -0.013 0.000 1.341 92 N CA 0.565 53.610 53.050 -0.008 0.000 0.873 92 N CB 0.712 39.196 38.487 -0.005 0.000 1.137 92 N HN 0.234 nan 8.380 nan 0.000 0.505 93 G N 0.285 109.075 108.800 -0.017 0.000 2.184 93 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 93 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 93 G C -0.251 174.631 174.900 -0.030 0.000 0.975 93 G CA 0.382 45.469 45.100 -0.022 0.000 0.642 93 G HN 0.611 nan 8.290 nan 0.000 0.536 94 Q N 1.447 121.229 119.800 -0.032 0.000 2.289 94 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 94 Q C -2.011 173.949 176.000 -0.066 0.000 1.029 94 Q CA -1.388 54.386 55.803 -0.049 0.000 0.896 94 Q CB 1.010 29.726 28.738 -0.037 0.000 1.182 94 Q HN 0.315 nan 8.270 nan 0.000 0.385 95 P HA 0.088 nan 4.420 nan 0.000 0.279 95 P C -0.963 176.255 177.300 -0.136 0.000 1.239 95 P CA -0.443 62.567 63.100 -0.150 0.000 0.789 95 P CB 0.798 32.300 31.700 -0.331 0.000 0.933 96 L N 5.310 126.508 121.223 -0.042 0.000 2.452 96 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 96 L C -1.839 175.059 176.870 0.047 0.000 1.188 96 L CA -1.406 53.436 54.840 0.004 0.000 0.821 96 L CB -1.182 40.905 42.059 0.046 0.000 1.102 96 L HN 0.295 nan 8.230 nan 0.000 0.470 97 P HA 0.040 nan 4.420 nan 0.000 0.265 97 P C -0.466 176.938 177.300 0.173 0.000 1.187 97 P CA -0.272 62.918 63.100 0.150 0.000 0.766 97 P CB 0.128 31.884 31.700 0.093 0.000 0.820 98 T N 0.146 114.819 114.554 0.199 0.000 2.940 98 T HA 0.182 4.532 4.350 -0.000 0.000 0.309 98 T C 0.148 174.892 174.700 0.074 0.000 1.056 98 T CA -0.481 61.686 62.100 0.112 0.000 1.137 98 T CB 0.077 68.955 68.868 0.016 0.000 0.976 98 T HN 0.041 nan 8.240 nan 0.000 0.547 99 V N 3.326 123.277 119.914 0.062 0.000 2.539 99 V HA 0.233 4.353 4.120 -0.000 0.000 0.292 99 V C 0.838 176.951 176.094 0.032 0.000 1.045 99 V CA -0.448 61.883 62.300 0.052 0.000 0.945 99 V CB 1.628 33.486 31.823 0.058 0.000 0.993 99 V HN 1.012 nan 8.190 nan 0.000 0.464 100 D N 1.813 122.232 120.400 0.033 0.000 2.240 100 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 100 D C 0.190 176.480 176.300 -0.017 0.000 0.963 100 D CA 1.167 55.175 54.000 0.013 0.000 0.863 100 D CB 0.731 41.556 40.800 0.042 0.000 0.973 100 D HN 0.436 nan 8.370 nan 0.000 0.501 101 V N -0.711 119.204 119.914 0.001 0.000 3.087 101 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 101 V C -0.758 175.352 176.094 0.027 0.000 1.187 101 V CA -1.139 61.153 62.300 -0.013 0.000 0.999 101 V CB 2.820 34.620 31.823 -0.038 0.000 1.049 101 V HN -0.216 nan 8.190 nan 0.000 0.431 102 I N 2.446 123.054 120.570 0.062 0.000 2.412 102 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 102 I C -0.825 175.356 176.117 0.107 0.000 0.987 102 I CA -0.311 61.046 61.300 0.094 0.000 1.180 102 I CB 1.580 39.649 38.000 0.115 0.000 1.340 102 I HN 0.840 nan 8.210 nan 0.000 0.455 103 F N 8.419 128.325 119.950 -0.073 0.000 2.359 103 F HA 0.439 4.966 4.527 0.000 0.000 0.369 103 F C -2.219 173.501 175.800 -0.133 0.000 1.084 103 F CA -2.096 55.827 58.000 -0.128 0.000 1.096 103 F CB 1.503 40.378 39.000 -0.209 0.000 1.335 103 F HN 0.233 nan 8.300 nan 0.000 0.457 104 P HA 0.208 nan 4.420 nan 0.000 0.286 104 P C -0.390 176.952 177.300 0.071 0.000 1.269 104 P CA -0.162 62.976 63.100 0.062 0.000 0.787 104 P CB 2.486 34.171 31.700 -0.024 0.000 0.920 105 I N 3.420 123.952 120.570 -0.063 0.000 3.578 105 I HA 0.089 4.259 4.170 -0.000 0.000 0.321 105 I C -0.728 175.129 176.117 -0.433 0.000 1.510 105 I CA -0.486 60.696 61.300 -0.197 0.000 1.002 105 I CB 0.606 38.472 38.000 -0.223 0.000 1.427 105 I HN -0.072 nan 8.210 nan 0.000 0.575 106 V N 2.732 122.467 119.914 -0.298 0.000 2.415 106 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 106 V C 0.255 176.199 176.094 -0.250 0.000 1.042 106 V CA -0.135 61.990 62.300 -0.291 0.000 1.000 106 V CB -0.366 31.346 31.823 -0.185 0.000 1.015 106 V HN 0.339 nan 8.190 nan 0.000 0.478 107 H N 3.275 122.340 119.070 -0.009 0.000 2.615 107 H HA 0.560 5.116 4.556 -0.000 0.000 0.363 107 H C 1.158 176.482 175.328 -0.006 0.000 1.148 107 H CA 0.724 56.770 56.048 -0.004 0.000 1.401 107 H CB 0.786 30.550 29.762 0.002 0.000 1.461 107 H HN 0.917 nan 8.280 nan 0.000 0.588 108 G N 0.959 109.831 108.800 0.121 0.000 2.583 108 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 108 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 108 G C -0.023 174.895 174.900 0.031 0.000 1.203 108 G CA 0.097 45.230 45.100 0.055 0.000 0.987 108 G HN 0.761 nan 8.290 nan 0.000 0.554 109 T N 1.717 116.287 114.554 0.027 0.000 2.940 109 T HA 0.382 4.732 4.350 -0.000 0.000 0.309 109 T C 1.372 176.084 174.700 0.020 0.000 1.056 109 T CA 1.551 63.665 62.100 0.022 0.000 1.137 109 T CB 1.106 69.990 68.868 0.027 0.000 0.976 109 T HN 2.252 nan 8.240 nan 0.000 0.547 110 L N 2.342 123.576 121.223 0.018 0.000 3.370 110 L HA -0.258 4.082 4.340 -0.000 0.000 0.308 110 L C 1.805 178.675 176.870 0.000 0.000 4.222 110 L CA 3.144 57.996 54.840 0.020 0.000 1.163 110 L CB -1.737 40.346 42.059 0.039 0.000 3.373 110 L HN 0.758 nan 8.230 nan 0.000 0.809 111 G N -1.229 107.562 108.800 -0.014 0.000 2.418 111 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 111 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 111 G C 1.206 176.090 174.900 -0.027 0.000 1.158 111 G CA 0.890 45.967 45.100 -0.039 0.000 0.771 111 G HN 0.670 nan 8.290 nan 0.000 0.545 112 E N 0.160 120.357 120.200 -0.005 0.000 2.481 112 E HA 0.026 4.376 4.350 -0.000 0.000 0.198 112 E C 0.858 177.456 176.600 -0.003 0.000 1.027 112 E CA 0.284 56.685 56.400 0.002 0.000 0.900 112 E CB 0.410 30.122 29.700 0.020 0.000 0.993 112 E HN 0.542 nan 8.360 nan 0.000 0.482 113 D N -1.035 119.362 120.400 -0.004 0.000 2.342 113 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 113 D C 1.250 177.546 176.300 -0.006 0.000 1.101 113 D CA 0.537 54.536 54.000 -0.002 0.000 0.837 113 D CB 0.484 41.287 40.800 0.005 0.000 0.938 113 D HN 0.145 nan 8.370 nan 0.000 0.508 114 G N -0.310 108.480 108.800 -0.016 0.000 2.234 114 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.235 114 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.235 114 G C 1.418 176.297 174.900 -0.036 0.000 0.997 114 G CA 0.367 45.454 45.100 -0.022 0.000 0.623 114 G HN 0.322 nan 8.290 nan 0.000 0.514 115 S N -0.074 115.610 115.700 -0.025 0.000 2.355 115 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 115 S C 2.218 176.794 174.600 -0.040 0.000 1.031 115 S CA 1.677 59.863 58.200 -0.023 0.000 0.993 115 S CB -0.201 62.998 63.200 -0.001 0.000 0.859 115 S HN 0.820 nan 8.310 nan 0.000 0.453 116 L N 1.754 122.953 121.223 -0.040 0.000 2.131 116 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 116 L C 1.959 178.722 176.870 -0.178 0.000 1.092 116 L CA 1.742 56.556 54.840 -0.043 0.000 0.759 116 L CB -0.713 41.330 42.059 -0.025 0.000 0.903 116 L HN 0.107 nan 8.230 nan 0.000 0.435 117 Q N 0.475 120.128 119.800 -0.246 0.000 2.167 117 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 117 Q C 1.365 177.204 176.000 -0.268 0.000 0.970 117 Q CA 0.941 56.469 55.803 -0.459 0.000 0.855 117 Q CB -0.903 27.665 28.738 -0.284 0.000 0.911 117 Q HN 0.600 nan 8.270 nan 0.000 0.438 121 R N 1.048 121.573 120.500 0.041 0.000 2.073 121 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 121 R C 2.013 178.341 176.300 0.047 0.000 1.134 121 R CA 1.661 57.837 56.100 0.126 0.000 0.952 121 R CB -0.450 29.915 30.300 0.109 0.000 0.850 121 R HN 0.180 nan 8.270 nan 0.000 0.433 122 V N 1.415 121.327 119.914 -0.005 0.000 2.332 122 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 122 V C 2.345 178.404 176.094 -0.060 0.000 1.055 122 V CA 1.952 64.231 62.300 -0.035 0.000 1.038 122 V CB -0.786 31.005 31.823 -0.052 0.000 0.651 122 V HN 0.359 nan 8.190 nan 0.000 0.450 123 A N -0.416 122.371 122.820 -0.054 0.000 2.239 123 A HA -0.064 4.256 4.320 -0.000 0.000 0.209 123 A C 0.979 178.520 177.584 -0.072 0.000 1.171 123 A CA 0.843 52.839 52.037 -0.068 0.000 0.768 123 A CB -0.938 18.034 19.000 -0.047 0.000 0.790 123 A HN 0.782 nan 8.150 nan 0.000 0.478 124 N N -1.789 116.893 118.700 -0.031 0.000 2.721 124 N HA -0.155 4.584 4.740 -0.000 0.000 0.249 124 N C -0.726 174.832 175.510 0.080 0.000 1.072 124 N CA 0.633 53.706 53.050 0.037 0.000 0.710 124 N CB -1.515 36.876 38.487 -0.160 0.000 0.993 124 N HN 0.541 nan 8.380 nan 0.000 0.547 125 L N 0.250 121.521 121.223 0.079 0.000 2.275 125 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 125 L C -1.872 174.991 176.870 -0.010 0.000 1.046 125 L CA -1.900 52.947 54.840 0.012 0.000 0.805 125 L CB 1.007 43.104 42.059 0.064 0.000 1.193 125 L HN -0.179 nan 8.230 nan 0.000 0.426 126 P HA 0.101 nan 4.420 nan 0.000 0.267 126 P C -1.173 176.129 177.300 0.003 0.000 1.200 126 P CA 0.161 63.074 63.100 -0.311 0.000 0.772 126 P CB 0.355 31.803 31.700 -0.420 0.000 0.855 127 F N -0.517 119.384 119.950 -0.081 0.000 2.619 127 F HA 0.560 5.087 4.527 -0.000 0.000 0.308 127 F C -1.214 174.501 175.800 -0.142 0.000 1.097 127 F CA -1.624 56.319 58.000 -0.096 0.000 0.953 127 F CB 0.463 39.428 39.000 -0.057 0.000 1.287 127 F HN -0.059 nan 8.300 nan 0.000 0.446 128 V N 3.310 123.190 119.914 -0.056 0.000 2.637 128 V HA 0.604 4.724 4.120 -0.000 0.000 0.296 128 V C 0.794 176.838 176.094 -0.084 0.000 1.046 128 V CA 1.128 63.265 62.300 -0.272 0.000 1.066 128 V CB 0.204 31.564 31.823 -0.771 0.000 0.968 128 V HN 1.542 nan 8.190 nan 0.000 0.483 129 G N 4.202 112.929 108.800 -0.121 0.000 2.566 129 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.599 129 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.599 129 G C -0.287 174.642 174.900 0.048 0.000 1.292 129 G CA -0.389 44.696 45.100 -0.025 0.000 0.922 129 G HN 0.848 nan 8.290 nan 0.000 0.514 130 S N 0.335 116.067 115.700 0.054 0.000 2.585 130 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 130 S C 0.601 175.312 174.600 0.185 0.000 1.339 130 S CA -0.181 58.044 58.200 0.041 0.000 1.028 130 S CB 1.337 64.522 63.200 -0.025 0.000 0.906 130 S HN 0.681 nan 8.310 nan 0.000 0.528 131 D N 0.216 120.705 120.400 0.147 0.000 2.440 131 D HA 0.182 4.822 4.640 -0.000 0.000 0.269 131 D C 1.601 177.980 176.300 0.132 0.000 1.249 131 D CA -0.378 53.772 54.000 0.250 0.000 1.055 131 D CB 0.839 41.729 40.800 0.149 0.000 1.104 131 D HN 0.195 nan 8.370 nan 0.000 0.561 132 V N 0.465 120.447 119.914 0.113 0.000 2.231 132 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 132 V C 2.389 178.498 176.094 0.024 0.000 1.054 132 V CA 1.694 64.022 62.300 0.045 0.000 1.015 132 V CB -0.594 31.252 31.823 0.038 0.000 0.638 132 V HN 0.465 nan 8.190 nan 0.000 0.444 133 L N 0.086 121.323 121.223 0.023 0.000 2.005 133 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 133 L C 2.621 179.488 176.870 -0.004 0.000 1.072 133 L CA 2.474 57.319 54.840 0.009 0.000 0.744 133 L CB -0.977 41.087 42.059 0.007 0.000 0.895 133 L HN 0.322 nan 8.230 nan 0.000 0.433 134 S N -1.088 114.604 115.700 -0.012 0.000 2.370 134 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 134 S C 2.072 176.654 174.600 -0.030 0.000 1.033 134 S CA 1.749 59.927 58.200 -0.037 0.000 1.011 134 S CB -0.455 62.703 63.200 -0.070 0.000 0.852 134 S HN 0.681 nan 8.310 nan 0.000 0.457 135 S N 1.244 116.938 115.700 -0.010 0.000 2.368 135 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 135 S C 2.199 176.793 174.600 -0.010 0.000 1.030 135 S CA 1.052 59.246 58.200 -0.008 0.000 0.999 135 S CB -0.616 62.584 63.200 0.000 0.000 0.844 135 S HN 0.710 nan 8.310 nan 0.000 0.459 136 A N 1.379 124.196 122.820 -0.005 0.000 1.929 136 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 136 A C 2.313 179.893 177.584 -0.006 0.000 1.176 136 A CA 1.420 53.456 52.037 -0.002 0.000 0.628 136 A CB -0.907 18.095 19.000 0.004 0.000 0.816 136 A HN 0.490 nan 8.150 nan 0.000 0.444 137 A N -0.719 122.094 122.820 -0.010 0.000 1.898 137 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 137 A C 1.572 179.141 177.584 -0.026 0.000 1.181 137 A CA 1.095 53.123 52.037 -0.014 0.000 0.620 137 A CB -1.107 17.884 19.000 -0.016 0.000 0.819 137 A HN 0.538 nan 8.150 nan 0.000 0.442 141 K N 1.329 121.692 120.400 -0.062 0.000 2.147 141 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 141 K C 1.286 177.796 176.600 -0.149 0.000 1.049 141 K CA 1.528 57.750 56.287 -0.109 0.000 0.936 141 K CB 0.203 32.633 32.500 -0.117 0.000 0.722 141 K HN 0.360 nan 8.250 nan 0.000 0.446 142 D N 0.471 120.820 120.400 -0.085 0.000 2.084 142 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 142 D C 1.731 178.026 176.300 -0.009 0.000 0.985 142 D CA 1.073 55.048 54.000 -0.040 0.000 0.826 142 D CB 0.106 40.941 40.800 0.059 0.000 0.978 142 D HN -0.113 nan 8.370 nan 0.000 0.456 143 V N 0.988 120.904 119.914 0.004 0.000 2.295 143 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 143 V C 2.697 178.785 176.094 -0.011 0.000 1.049 143 V CA 1.831 64.141 62.300 0.015 0.000 1.024 143 V CB -1.177 30.655 31.823 0.015 0.000 0.648 143 V HN 0.394 nan 8.190 nan 0.000 0.447 144 A N -0.228 122.566 122.820 -0.044 0.000 1.903 144 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 144 A C 2.304 179.841 177.584 -0.078 0.000 1.191 144 A CA 2.499 54.501 52.037 -0.059 0.000 0.638 144 A CB -0.518 18.435 19.000 -0.077 0.000 0.823 144 A HN 0.562 nan 8.150 nan 0.000 0.451 145 K N -1.047 119.260 120.400 -0.154 0.000 2.103 145 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 145 K C 2.372 178.956 176.600 -0.028 0.000 1.052 145 K CA 1.101 57.251 56.287 -0.229 0.000 0.945 145 K CB -0.137 31.931 32.500 -0.720 0.000 0.722 145 K HN 0.395 nan 8.250 nan 0.000 0.443 146 R N 0.632 121.174 120.500 0.070 0.000 2.081 146 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 146 R C 2.313 178.668 176.300 0.091 0.000 1.131 146 R CA 1.180 57.381 56.100 0.170 0.000 0.960 146 R CB -0.402 30.000 30.300 0.169 0.000 0.856 146 R HN 0.156 nan 8.270 nan 0.000 0.436 147 L N 0.628 121.879 121.223 0.047 0.000 2.017 147 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 147 L C 2.414 179.302 176.870 0.030 0.000 1.073 147 L CA 1.238 56.098 54.840 0.032 0.000 0.745 147 L CB -0.444 41.623 42.059 0.013 0.000 0.894 147 L HN 0.194 nan 8.230 nan 0.000 0.432 148 L N -0.540 120.694 121.223 0.019 0.000 2.131 148 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 148 L C 2.816 179.711 176.870 0.042 0.000 1.092 148 L CA 1.172 56.024 54.840 0.019 0.000 0.759 148 L CB -0.501 41.556 42.059 -0.004 0.000 0.903 148 L HN 0.279 nan 8.230 nan 0.000 0.435 149 R N 0.562 121.103 120.500 0.069 0.000 2.062 149 R HA -0.209 4.131 4.340 -0.000 0.000 0.229 149 R C 1.960 178.303 176.300 0.072 0.000 1.128 149 R CA 2.002 58.159 56.100 0.095 0.000 0.960 149 R CB -0.259 30.142 30.300 0.169 0.000 0.855 149 R HN 0.307 nan 8.270 nan 0.000 0.432 150 D N -0.099 120.341 120.400 0.067 0.000 2.221 150 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 150 D C 1.356 177.680 176.300 0.039 0.000 0.982 150 D CA 1.336 55.366 54.000 0.050 0.000 0.857 150 D CB 0.039 40.867 40.800 0.047 0.000 0.934 150 D HN 0.417 nan 8.370 nan 0.000 0.475 151 A N -0.827 122.015 122.820 0.038 0.000 2.238 151 A HA 0.432 4.752 4.320 -0.000 0.000 0.208 151 A C 1.824 179.427 177.584 0.032 0.000 1.177 151 A CA 0.790 52.846 52.037 0.032 0.000 0.804 151 A CB -0.614 18.403 19.000 0.029 0.000 0.823 151 A HN 0.477 nan 8.150 nan 0.000 0.482 152 G N -1.090 107.731 108.800 0.036 0.000 2.143 152 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 152 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 152 G C 0.066 174.986 174.900 0.034 0.000 0.991 152 G CA 0.457 45.577 45.100 0.035 0.000 0.689 152 G HN 0.454 nan 8.290 nan 0.000 0.522 153 L N -0.484 120.760 121.223 0.035 0.000 2.421 153 L HA 0.444 4.784 4.340 -0.000 0.000 0.263 153 L C 0.663 177.555 176.870 0.037 0.000 1.122 153 L CA -1.119 53.739 54.840 0.030 0.000 0.804 153 L CB 0.657 42.730 42.059 0.024 0.000 1.150 153 L HN 0.026 nan 8.230 nan 0.000 0.457 154 N N 2.077 120.797 118.700 0.033 0.000 2.411 154 N HA 0.430 5.170 4.740 -0.000 0.000 0.259 154 N C -0.868 174.669 175.510 0.045 0.000 1.103 154 N CA -0.087 52.989 53.050 0.044 0.000 0.954 154 N CB 0.330 38.842 38.487 0.041 0.000 1.085 154 N HN 0.413 nan 8.380 nan 0.000 0.485 155 I N -1.186 119.423 120.570 0.064 0.000 3.042 155 I HA 0.763 4.933 4.170 -0.000 0.000 0.310 155 I C -0.353 175.829 176.117 0.108 0.000 1.117 155 I CA -1.688 59.650 61.300 0.062 0.000 1.003 155 I CB 1.831 39.847 38.000 0.026 0.000 1.228 155 I HN 0.302 nan 8.210 nan 0.000 0.443 156 A N 3.464 126.354 122.820 0.116 0.000 2.520 156 A HA 0.493 4.813 4.320 -0.000 0.000 0.245 156 A C -2.410 175.309 177.584 0.226 0.000 1.072 156 A CA -0.926 51.199 52.037 0.146 0.000 0.761 156 A CB -0.941 18.143 19.000 0.141 0.000 1.004 156 A HN 0.573 nan 8.150 nan 0.000 0.499 157 P HA 0.366 nan 4.420 nan 0.000 0.266 157 P C -0.602 176.874 177.300 0.293 0.000 1.195 157 P CA 0.538 63.772 63.100 0.222 0.000 0.768 157 P CB 0.175 31.934 31.700 0.099 0.000 0.838 158 F N 1.486 121.445 119.950 0.015 0.000 2.713 158 F HA 0.763 5.290 4.527 -0.000 0.000 0.311 158 F C -1.522 174.262 175.800 -0.026 0.000 1.141 158 F CA -1.569 56.433 58.000 0.003 0.000 0.939 158 F CB 0.917 39.924 39.000 0.011 0.000 1.325 158 F HN 0.234 nan 8.300 nan 0.000 0.453 159 I N -0.269 120.247 120.570 -0.090 0.000 2.892 159 I HA 0.855 5.025 4.170 -0.000 0.000 0.306 159 I C -1.227 174.869 176.117 -0.035 0.000 1.078 159 I CA -0.508 60.634 61.300 -0.264 0.000 1.032 159 I CB 2.588 40.335 38.000 -0.421 0.000 1.229 159 I HN 0.685 nan 8.210 nan 0.000 0.435 160 T N 6.161 120.681 114.554 -0.057 0.000 2.786 160 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 160 T C -0.341 174.354 174.700 -0.008 0.000 0.992 160 T CA -0.364 61.765 62.100 0.048 0.000 0.954 160 T CB 0.806 69.770 68.868 0.162 0.000 0.934 160 T HN 0.457 nan 8.240 nan 0.000 0.440 161 L N 3.790 125.018 121.223 0.007 0.000 2.312 161 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 161 L C 1.068 178.113 176.870 0.292 0.000 1.070 161 L CA -0.721 54.199 54.840 0.133 0.000 0.805 161 L CB 1.222 43.385 42.059 0.175 0.000 1.174 161 L HN 0.714 nan 8.230 nan 0.000 0.434 162 T N -1.739 113.016 114.554 0.334 0.000 2.910 162 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 162 T C 1.004 175.831 174.700 0.212 0.000 1.050 162 T CA -0.975 61.326 62.100 0.335 0.000 1.011 162 T CB 1.641 70.625 68.868 0.192 0.000 1.195 162 T HN 0.457 nan 8.240 nan 0.000 0.540 163 R N 0.257 120.795 120.500 0.064 0.000 2.152 163 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 163 R C 2.334 178.587 176.300 -0.078 0.000 1.117 163 R CA 1.887 57.883 56.100 -0.174 0.000 0.981 163 R CB -0.961 29.256 30.300 -0.138 0.000 0.870 163 R HN 0.930 nan 8.270 nan 0.000 0.451 164 T N -1.017 113.544 114.554 0.011 0.000 3.057 164 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 164 T C 1.267 176.008 174.700 0.069 0.000 1.094 164 T CA 0.652 62.772 62.100 0.032 0.000 1.088 164 T CB -0.070 68.818 68.868 0.033 0.000 0.934 164 T HN 0.215 nan 8.240 nan 0.000 0.497 165 N N 0.991 119.759 118.700 0.114 0.000 2.205 165 N HA 0.099 4.839 4.740 -0.000 0.000 0.201 165 N C 1.543 177.193 175.510 0.233 0.000 1.128 165 N CA -0.245 52.913 53.050 0.179 0.000 0.867 165 N CB -0.451 38.197 38.487 0.268 0.000 0.996 165 N HN 0.415 nan 8.380 nan 0.000 0.503 166 R N 0.088 120.649 120.500 0.102 0.000 2.139 166 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 166 R C 0.405 176.671 176.300 -0.058 0.000 1.145 166 R CA 1.715 57.810 56.100 -0.008 0.000 0.976 166 R CB -0.246 29.842 30.300 -0.354 0.000 0.866 166 R HN 0.468 nan 8.270 nan 0.000 0.449 167 H N -1.838 117.334 119.070 0.171 0.000 2.594 167 H HA 0.299 4.855 4.556 -0.000 0.000 0.279 167 H C 0.838 176.222 175.328 0.093 0.000 1.042 167 H CA 0.253 56.385 56.048 0.141 0.000 1.177 167 H CB 1.106 30.914 29.762 0.076 0.000 1.524 167 H HN 0.280 nan 8.280 nan 0.000 0.537 168 A N 0.242 123.139 122.820 0.127 0.000 2.259 168 A HA 0.117 4.437 4.320 -0.000 0.000 0.208 168 A C -0.303 177.089 177.584 -0.320 0.000 1.201 168 A CA 0.266 52.236 52.037 -0.112 0.000 0.824 168 A CB -0.359 18.503 19.000 -0.229 0.000 0.838 168 A HN 0.197 nan 8.150 nan 0.000 0.485 169 F N 0.928 120.952 119.950 0.123 0.000 2.552 169 F HA 0.279 4.806 4.527 -0.000 0.000 0.369 169 F C 0.767 176.663 175.800 0.161 0.000 1.112 169 F CA -0.751 57.321 58.000 0.120 0.000 1.129 169 F CB 1.180 40.264 39.000 0.140 0.000 1.360 169 F HN 0.127 nan 8.300 nan 0.000 0.473 170 S N 1.523 117.362 115.700 0.231 0.000 2.585 170 S HA 0.109 4.579 4.470 -0.000 0.000 0.273 170 S C 1.120 175.806 174.600 0.143 0.000 1.339 170 S CA -0.595 57.730 58.200 0.209 0.000 1.028 170 S CB 0.662 63.938 63.200 0.125 0.000 0.906 170 S HN 0.562 nan 8.310 nan 0.000 0.528 171 F N 2.316 122.248 119.950 -0.030 0.000 2.126 171 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 171 F C 2.376 178.073 175.800 -0.172 0.000 1.096 171 F CA 1.692 59.517 58.000 -0.292 0.000 1.255 171 F CB -1.059 37.816 39.000 -0.208 0.000 0.997 171 F HN 0.768 nan 8.300 nan 0.000 0.479 172 A N 0.021 122.774 122.820 -0.111 0.000 1.892 172 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 172 A C 2.260 179.716 177.584 -0.215 0.000 1.188 172 A CA 2.096 54.021 52.037 -0.187 0.000 0.631 172 A CB -1.178 17.809 19.000 -0.022 0.000 0.822 172 A HN 0.610 nan 8.150 nan 0.000 0.447 173 E N -0.580 119.555 120.200 -0.108 0.000 2.106 173 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 173 E C 1.865 178.426 176.600 -0.064 0.000 0.984 173 E CA 1.186 57.555 56.400 -0.052 0.000 0.806 173 E CB -0.074 29.638 29.700 0.021 0.000 0.750 173 E HN 0.345 nan 8.360 nan 0.000 0.458 174 V N 1.239 121.071 119.914 -0.137 0.000 2.307 174 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 174 V C 2.398 178.319 176.094 -0.289 0.000 1.045 174 V CA 2.078 64.269 62.300 -0.183 0.000 1.024 174 V CB -0.502 31.145 31.823 -0.295 0.000 0.651 174 V HN 0.360 nan 8.190 nan 0.000 0.449 175 E N 0.088 119.968 120.200 -0.533 0.000 2.118 175 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 175 E C 2.418 178.863 176.600 -0.258 0.000 0.992 175 E CA 1.584 57.687 56.400 -0.494 0.000 0.804 175 E CB -0.151 29.071 29.700 -0.798 0.000 0.741 175 E HN 0.561 nan 8.360 nan 0.000 0.458 176 S N 0.150 115.723 115.700 -0.212 0.000 2.359 176 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 176 S C 2.090 176.643 174.600 -0.079 0.000 1.035 176 S CA 1.416 59.545 58.200 -0.119 0.000 1.018 176 S CB -0.192 62.954 63.200 -0.090 0.000 0.876 176 S HN 0.252 nan 8.310 nan 0.000 0.448 177 R N -0.520 119.938 120.500 -0.070 0.000 2.127 177 R HA 0.254 4.594 4.340 -0.000 0.000 0.217 177 R C 1.797 178.075 176.300 -0.038 0.000 1.074 177 R CA 1.130 57.208 56.100 -0.037 0.000 0.991 177 R CB 0.015 30.310 30.300 -0.009 0.000 0.895 177 R HN 0.452 nan 8.270 nan 0.000 0.450 178 L N -2.056 119.134 121.223 -0.054 0.000 2.730 178 L HA 0.360 4.700 4.340 -0.000 0.000 0.236 178 L C 0.871 177.726 176.870 -0.026 0.000 1.061 178 L CA 0.211 55.035 54.840 -0.026 0.000 0.898 178 L CB 0.749 42.800 42.059 -0.012 0.000 1.270 178 L HN 0.348 nan 8.230 nan 0.000 0.500 179 G N 1.059 109.820 108.800 -0.065 0.000 2.660 179 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.247 179 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.247 179 G C -1.155 173.719 174.900 -0.043 0.000 1.328 179 G CA -0.710 44.358 45.100 -0.054 0.000 0.884 179 G HN 0.010 nan 8.290 nan 0.000 0.531 180 L N 1.106 122.320 121.223 -0.015 0.000 2.371 180 L HA 0.642 4.982 4.340 -0.000 0.000 0.262 180 L C -1.552 175.327 176.870 0.015 0.000 1.006 180 L CA -1.772 53.075 54.840 0.012 0.000 0.818 180 L CB 2.301 44.381 42.059 0.035 0.000 1.354 180 L HN 0.750 nan 8.230 nan 0.000 0.415 181 P HA 0.486 nan 4.420 nan 0.000 0.279 181 P C -1.286 176.016 177.300 0.004 0.000 1.282 181 P CA -0.490 62.600 63.100 -0.016 0.000 0.788 181 P CB 1.078 32.722 31.700 -0.092 0.000 1.139 182 L N -1.080 120.121 121.223 -0.037 0.000 2.301 182 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 182 L C -0.443 176.356 176.870 -0.119 0.000 1.016 182 L CA -0.847 54.021 54.840 0.047 0.000 0.821 182 L CB 1.314 43.449 42.059 0.127 0.000 1.346 182 L HN 0.239 nan 8.230 nan 0.000 0.429 183 F N 0.470 120.465 119.950 0.075 0.000 2.507 183 F HA 0.582 5.109 4.527 -0.000 0.000 0.325 183 F C -0.304 175.534 175.800 0.063 0.000 1.116 183 F CA -0.761 57.275 58.000 0.059 0.000 0.930 183 F CB 2.186 41.211 39.000 0.042 0.000 1.146 183 F HN -0.081 nan 8.300 nan 0.000 0.447 184 V N 3.964 123.983 119.914 0.175 0.000 2.487 184 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 184 V C -0.792 175.334 176.094 0.054 0.000 1.028 184 V CA -0.940 61.412 62.300 0.087 0.000 0.860 184 V CB 1.804 33.638 31.823 0.019 0.000 0.991 184 V HN 0.761 nan 8.190 nan 0.000 0.427 185 K N 4.007 124.413 120.400 0.009 0.000 2.527 185 K HA 0.677 4.997 4.320 -0.000 0.000 0.260 185 K C -3.349 173.208 176.600 -0.073 0.000 0.937 185 K CA -2.135 54.141 56.287 -0.019 0.000 0.826 185 K CB 2.469 34.972 32.500 0.005 0.000 1.359 185 K HN 0.261 nan 8.250 nan 0.000 0.434 186 P HA -0.044 nan 4.420 nan 0.000 0.266 186 P C 0.158 177.417 177.300 -0.068 0.000 1.195 186 P CA 0.061 63.115 63.100 -0.078 0.000 0.768 186 P CB 0.957 32.645 31.700 -0.020 0.000 0.838 187 A N 3.863 126.643 122.820 -0.066 0.000 1.898 187 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 187 A C 0.862 178.425 177.584 -0.036 0.000 1.181 187 A CA 1.309 53.319 52.037 -0.045 0.000 0.620 187 A CB -0.571 18.417 19.000 -0.020 0.000 0.819 187 A HN 0.572 nan 8.150 nan 0.000 0.442 188 N N 0.569 119.255 118.700 -0.024 0.000 2.621 188 N HA 0.438 5.178 4.740 -0.000 0.000 0.237 188 N C -0.848 174.649 175.510 -0.021 0.000 0.997 188 N CA 0.053 53.092 53.050 -0.018 0.000 0.918 188 N CB 1.411 39.897 38.487 -0.002 0.000 1.122 188 N HN 0.477 nan 8.380 nan 0.000 0.510 189 Q N 0.227 120.003 119.800 -0.040 0.000 2.756 189 Q HA 0.648 4.988 4.340 -0.000 0.000 0.295 189 Q C -1.541 174.418 176.000 -0.068 0.000 0.903 189 Q CA -0.726 55.041 55.803 -0.060 0.000 0.768 189 Q CB 1.679 30.356 28.738 -0.102 0.000 1.472 189 Q HN 0.524 nan 8.270 nan 0.000 0.416 190 G N -0.495 108.257 108.800 -0.081 0.000 2.672 190 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 190 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 190 G C -0.661 174.185 174.900 -0.091 0.000 1.375 190 G CA -0.004 45.053 45.100 -0.071 0.000 0.890 190 G HN 0.998 nan 8.290 nan 0.000 0.476 191 S N -0.987 114.666 115.700 -0.078 0.000 2.931 191 S HA -0.235 4.235 4.470 -0.000 0.000 0.271 191 S C 1.458 176.010 174.600 -0.081 0.000 1.309 191 S CA 1.715 59.866 58.200 -0.081 0.000 1.181 191 S CB -1.500 61.646 63.200 -0.091 0.000 1.435 191 S HN 2.030 nan 8.310 nan 0.000 0.670 192 S N -1.661 113.989 115.700 -0.083 0.000 2.857 192 S HA -0.186 4.284 4.470 -0.000 0.000 0.268 192 S C 0.212 174.746 174.600 -0.109 0.000 1.297 192 S CA 0.934 59.095 58.200 -0.065 0.000 1.280 192 S CB -1.654 61.532 63.200 -0.023 0.000 1.562 192 S HN 1.951 nan 8.310 nan 0.000 0.661 193 V N 1.201 121.003 119.914 -0.186 0.000 2.655 193 V HA 0.515 4.635 4.120 -0.000 0.000 0.300 193 V C 1.445 177.281 176.094 -0.430 0.000 1.044 193 V CA 1.461 63.567 62.300 -0.323 0.000 1.095 193 V CB 0.619 32.182 31.823 -0.434 0.000 0.952 193 V HN 1.686 nan 8.190 nan 0.000 0.485 194 G N 3.494 112.040 108.800 -0.424 0.000 2.184 194 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 194 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 194 G C 0.089 174.942 174.900 -0.080 0.000 0.975 194 G CA 0.162 45.108 45.100 -0.256 0.000 0.642 194 G HN 1.528 nan 8.290 nan 0.000 0.536 195 V N 1.395 121.272 119.914 -0.061 0.000 2.406 195 V HA 0.644 4.764 4.120 -0.000 0.000 0.272 195 V C 0.423 176.554 176.094 0.062 0.000 1.043 195 V CA 0.105 62.421 62.300 0.026 0.000 0.915 195 V CB 1.532 33.387 31.823 0.053 0.000 0.988 195 V HN 0.351 nan 8.190 nan 0.000 0.466 196 S N 4.012 119.755 115.700 0.072 0.000 2.526 196 S HA 0.527 4.997 4.470 -0.000 0.000 0.293 196 S C -0.497 174.065 174.600 -0.063 0.000 1.092 196 S CA -0.863 57.350 58.200 0.022 0.000 0.980 196 S CB 1.867 65.063 63.200 -0.007 0.000 1.048 196 S HN 0.754 nan 8.310 nan 0.000 0.483 197 K N 1.911 122.186 120.400 -0.209 0.000 2.172 197 K HA 0.620 4.940 4.320 -0.000 0.000 0.276 197 K C -1.393 175.016 176.600 -0.319 0.000 1.013 197 K CA -0.392 55.531 56.287 -0.607 0.000 0.913 197 K CB 0.690 32.810 32.500 -0.633 0.000 1.055 197 K HN 0.387 nan 8.250 nan 0.000 0.461 198 V N 3.425 123.164 119.914 -0.292 0.000 2.588 198 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 198 V C 0.009 176.086 176.094 -0.027 0.000 1.042 198 V CA -0.317 61.939 62.300 -0.073 0.000 0.877 198 V CB 1.483 33.360 31.823 0.089 0.000 0.996 198 V HN 1.018 nan 8.190 nan 0.000 0.425 199 A N 4.394 127.214 122.820 -0.000 0.000 2.427 199 A HA 0.464 4.784 4.320 -0.000 0.000 0.225 199 A C 0.377 178.002 177.584 0.068 0.000 1.257 199 A CA 0.453 52.507 52.037 0.028 0.000 0.985 199 A CB 0.116 19.107 19.000 -0.015 0.000 1.136 199 A HN 0.942 nan 8.150 nan 0.000 0.538 200 N N -1.909 116.773 118.700 -0.031 0.000 2.972 200 N HA 0.235 4.974 4.740 -0.000 0.000 0.262 200 N C 0.192 175.245 175.510 -0.761 0.000 1.478 200 N CA -0.071 52.853 53.050 -0.210 0.000 0.841 200 N CB 0.422 38.830 38.487 -0.131 0.000 1.512 200 N HN -0.052 nan 8.380 nan 0.000 0.548 201 E N -0.388 119.143 120.200 -1.114 0.000 2.051 201 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 201 E C 1.615 177.970 176.600 -0.409 0.000 0.991 201 E CA 1.595 57.271 56.400 -1.207 0.000 0.799 201 E CB -0.345 28.961 29.700 -0.656 0.000 0.748 201 E HN 0.630 nan 8.360 nan 0.000 0.449 202 A N 0.726 123.403 122.820 -0.238 0.000 1.933 202 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 202 A C 2.061 179.598 177.584 -0.078 0.000 1.175 202 A CA 1.533 53.506 52.037 -0.107 0.000 0.628 202 A CB -0.465 18.490 19.000 -0.074 0.000 0.814 202 A HN 0.350 nan 8.150 nan 0.000 0.444 203 Q N -2.140 117.602 119.800 -0.096 0.000 2.119 203 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 203 Q C 1.975 177.968 176.000 -0.011 0.000 0.972 203 Q CA 1.640 57.413 55.803 -0.051 0.000 0.847 203 Q CB -0.310 28.397 28.738 -0.051 0.000 0.903 203 Q HN 0.852 nan 8.270 nan 0.000 0.433 204 Y N 1.723 121.942 120.300 -0.135 0.000 2.089 204 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 204 Y C 2.126 178.036 175.900 0.017 0.000 1.139 204 Y CA 1.968 60.049 58.100 -0.033 0.000 1.123 204 Y CB -0.155 38.305 38.460 0.001 0.000 0.980 204 Y HN 0.047 nan 8.280 nan 0.000 0.493 205 Q N -0.160 119.612 119.800 -0.047 0.000 2.124 205 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 205 Q C 2.379 178.329 176.000 -0.085 0.000 0.977 205 Q CA 1.896 57.650 55.803 -0.081 0.000 0.850 205 Q CB -0.255 28.519 28.738 0.059 0.000 0.901 205 Q HN 0.656 nan 8.270 nan 0.000 0.429 206 Q N 0.101 119.867 119.800 -0.055 0.000 2.079 206 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 206 Q C 1.983 177.961 176.000 -0.038 0.000 0.974 206 Q CA 1.227 57.012 55.803 -0.030 0.000 0.840 206 Q CB -0.109 28.618 28.738 -0.019 0.000 0.898 206 Q HN 0.380 nan 8.270 nan 0.000 0.430 207 A N 0.070 122.847 122.820 -0.073 0.000 1.898 207 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 207 A C 2.216 179.743 177.584 -0.094 0.000 1.181 207 A CA 1.363 53.361 52.037 -0.065 0.000 0.620 207 A CB -0.744 18.220 19.000 -0.060 0.000 0.819 207 A HN 0.295 nan 8.150 nan 0.000 0.442 208 V N 0.020 119.810 119.914 -0.207 0.000 2.255 208 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 208 V C 3.086 179.202 176.094 0.037 0.000 1.051 208 V CA 2.138 64.336 62.300 -0.169 0.000 1.018 208 V CB -1.301 30.341 31.823 -0.302 0.000 0.641 208 V HN 0.625 nan 8.190 nan 0.000 0.445 209 A N -0.273 122.579 122.820 0.053 0.000 1.883 209 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 209 A C 2.183 179.830 177.584 0.106 0.000 1.186 209 A CA 2.216 54.322 52.037 0.115 0.000 0.624 209 A CB -0.692 18.345 19.000 0.063 0.000 0.822 209 A HN 0.461 nan 8.150 nan 0.000 0.444 210 L N -0.180 121.086 121.223 0.072 0.000 2.013 210 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 210 L C 2.658 179.639 176.870 0.184 0.000 1.073 210 L CA 2.444 57.353 54.840 0.115 0.000 0.753 210 L CB -0.744 41.384 42.059 0.116 0.000 0.890 210 L HN 0.360 nan 8.230 nan 0.000 0.432 211 A N -1.323 121.557 122.820 0.100 0.000 1.898 211 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 211 A C 2.141 179.738 177.584 0.022 0.000 1.181 211 A CA 1.540 53.617 52.037 0.065 0.000 0.620 211 A CB -1.148 17.784 19.000 -0.114 0.000 0.819 211 A HN 0.485 nan 8.150 nan 0.000 0.442 212 F N 0.381 120.355 119.950 0.039 0.000 2.664 212 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 212 F C 2.160 177.927 175.800 -0.055 0.000 1.164 212 F CA 1.005 59.008 58.000 0.005 0.000 1.472 212 F CB 0.041 39.040 39.000 -0.002 0.000 1.108 212 F HN 0.365 nan 8.300 nan 0.000 0.596 213 E N -1.002 119.209 120.200 0.019 0.000 2.299 213 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 213 E C 1.196 177.517 176.600 -0.465 0.000 0.998 213 E CA 0.653 56.889 56.400 -0.273 0.000 0.851 213 E CB 0.021 29.424 29.700 -0.495 0.000 0.795 213 E HN 0.402 nan 8.360 nan 0.000 0.492 214 F N -0.020 119.920 119.950 -0.016 0.000 2.731 214 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 214 F C 0.495 176.234 175.800 -0.101 0.000 1.106 214 F CA -0.061 57.907 58.000 -0.053 0.000 1.329 214 F CB 0.863 39.834 39.000 -0.049 0.000 1.100 214 F HN -0.180 nan 8.300 nan 0.000 0.592 215 D N -2.615 117.791 120.400 0.010 0.000 2.710 215 D HA 0.151 4.791 4.640 -0.000 0.000 0.276 215 D C -0.344 175.930 176.300 -0.043 0.000 1.267 215 D CA -0.531 53.407 54.000 -0.103 0.000 0.772 215 D CB 0.637 41.417 40.800 -0.033 0.000 1.299 215 D HN 0.016 nan 8.370 nan 0.000 0.421 216 H N -0.151 119.017 119.070 0.163 0.000 2.539 216 H HA 0.345 4.901 4.556 -0.000 0.000 0.269 216 H C -0.069 175.447 175.328 0.314 0.000 0.980 216 H CA 0.313 56.520 56.048 0.264 0.000 1.152 216 H CB 0.677 30.534 29.762 0.158 0.000 1.407 216 H HN -0.229 nan 8.280 nan 0.000 0.564 217 K N 0.878 121.382 120.400 0.174 0.000 2.464 217 K HA 0.501 4.821 4.320 -0.000 0.000 0.253 217 K C -1.517 174.955 176.600 -0.214 0.000 0.933 217 K CA -0.702 55.614 56.287 0.049 0.000 0.801 217 K CB 3.441 35.989 32.500 0.080 0.000 1.271 217 K HN -0.170 nan 8.250 nan 0.000 0.430 218 V N 2.648 122.363 119.914 -0.331 0.000 2.588 218 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 218 V C -0.690 175.318 176.094 -0.145 0.000 1.042 218 V CA -0.980 61.098 62.300 -0.369 0.000 0.877 218 V CB 1.948 33.335 31.823 -0.727 0.000 0.996 218 V HN 0.464 nan 8.190 nan 0.000 0.425 219 V N 5.343 125.215 119.914 -0.071 0.000 2.439 219 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 219 V C -0.190 175.939 176.094 0.058 0.000 1.039 219 V CA -0.442 61.874 62.300 0.028 0.000 0.913 219 V CB 1.837 33.662 31.823 0.002 0.000 0.983 219 V HN 0.621 nan 8.190 nan 0.000 0.460 220 V N 5.289 125.271 119.914 0.114 0.000 2.378 220 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 220 V C -0.146 176.062 176.094 0.191 0.000 1.016 220 V CA -0.610 61.778 62.300 0.146 0.000 0.840 220 V CB 1.341 33.257 31.823 0.155 0.000 0.994 220 V HN 0.940 nan 8.190 nan 0.000 0.431 221 E N 2.658 122.984 120.200 0.210 0.000 2.227 221 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 221 E C -0.725 176.003 176.600 0.213 0.000 0.907 221 E CA -0.873 55.661 56.400 0.222 0.000 0.786 221 E CB 2.431 32.245 29.700 0.190 0.000 1.191 221 E HN 0.700 nan 8.360 nan 0.000 0.411 222 Q N 1.132 121.035 119.800 0.171 0.000 2.311 222 Q HA 0.137 4.477 4.340 -0.000 0.000 0.272 222 Q C -0.055 176.046 176.000 0.168 0.000 1.012 222 Q CA -0.241 55.644 55.803 0.138 0.000 0.891 222 Q CB 0.561 29.356 28.738 0.095 0.000 1.201 222 Q HN 0.728 nan 8.270 nan 0.000 0.391 223 G N 4.891 113.820 108.800 0.215 0.000 2.340 223 G HA2 0.237 4.197 3.960 -0.000 0.000 0.245 223 G HA3 0.237 4.197 3.960 -0.000 0.000 0.245 223 G C -0.311 174.600 174.900 0.019 0.000 1.294 223 G CA -0.438 44.812 45.100 0.251 0.000 0.896 223 G HN 0.617 nan 8.290 nan 0.000 0.522 224 I N 1.819 122.272 120.570 -0.195 0.000 2.404 224 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 224 I C 0.262 176.180 176.117 -0.331 0.000 0.992 224 I CA -0.829 60.308 61.300 -0.271 0.000 1.149 224 I CB 1.823 39.596 38.000 -0.379 0.000 1.315 224 I HN 0.415 nan 8.210 nan 0.000 0.446 225 K N 4.573 124.873 120.400 -0.165 0.000 2.211 225 K HA 0.667 4.987 4.320 -0.000 0.000 0.275 225 K C -0.238 176.304 176.600 -0.098 0.000 1.024 225 K CA -0.130 56.086 56.287 -0.120 0.000 0.887 225 K CB 1.446 33.917 32.500 -0.049 0.000 1.084 225 K HN 0.978 nan 8.250 nan 0.000 0.463 226 G N 3.012 111.761 108.800 -0.084 0.000 2.324 226 G HA2 0.089 4.049 3.960 -0.000 0.000 0.293 226 G HA3 0.089 4.049 3.960 -0.000 0.000 0.293 226 G C -1.574 173.350 174.900 0.039 0.000 1.297 226 G CA -1.057 44.040 45.100 -0.005 0.000 0.853 226 G HN 0.586 nan 8.290 nan 0.000 0.535 227 R N -0.105 120.436 120.500 0.070 0.000 2.560 227 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 227 R C -0.209 176.178 176.300 0.146 0.000 1.074 227 R CA -0.401 55.747 56.100 0.081 0.000 1.140 227 R CB 1.173 31.499 30.300 0.044 0.000 1.073 227 R HN 0.562 nan 8.270 nan 0.000 0.527 228 E N 2.583 122.855 120.200 0.119 0.000 2.113 228 E HA 0.234 4.584 4.350 -0.000 0.000 0.273 228 E C -0.900 175.700 176.600 -0.001 0.000 0.924 228 E CA -0.462 55.995 56.400 0.096 0.000 0.764 228 E CB 0.667 30.436 29.700 0.115 0.000 1.104 228 E HN 0.268 nan 8.360 nan 0.000 0.406 229 I N 3.346 123.888 120.570 -0.045 0.000 2.569 229 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 229 I C -0.046 176.013 176.117 -0.096 0.000 1.028 229 I CA -0.718 60.545 61.300 -0.062 0.000 1.082 229 I CB 1.730 39.700 38.000 -0.051 0.000 1.264 229 I HN 0.631 nan 8.210 nan 0.000 0.429 230 E N 2.970 123.112 120.200 -0.097 0.000 2.312 230 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 230 E C -1.533 174.990 176.600 -0.128 0.000 0.894 230 E CA -0.612 55.725 56.400 -0.104 0.000 0.773 230 E CB 3.156 32.802 29.700 -0.089 0.000 1.241 230 E HN 0.588 nan 8.360 nan 0.000 0.432 231 C N 1.491 120.716 119.300 -0.126 0.000 2.608 231 C HA 0.728 5.188 4.460 -0.000 0.000 0.325 231 C C -0.804 174.079 174.990 -0.178 0.000 1.147 231 C CA -0.250 58.657 59.018 -0.185 0.000 1.359 231 C CB 0.154 27.802 27.740 -0.154 0.000 1.912 231 C HN 0.832 nan 8.230 nan 0.000 0.466 232 A N 5.184 127.780 122.820 -0.372 0.000 2.276 232 A HA 0.662 4.981 4.320 -0.000 0.000 0.300 232 A C -0.413 177.085 177.584 -0.144 0.000 1.235 232 A CA -0.212 51.609 52.037 -0.359 0.000 0.867 232 A CB 0.456 18.788 19.000 -1.113 0.000 1.137 232 A HN 1.041 nan 8.150 nan 0.000 0.527 233 V N 3.459 123.482 119.914 0.183 0.000 2.472 233 V HA 0.560 4.680 4.120 -0.000 0.000 0.290 233 V C -0.353 175.931 176.094 0.316 0.000 1.037 233 V CA -0.510 61.846 62.300 0.094 0.000 0.908 233 V CB 1.320 32.953 31.823 -0.317 0.000 0.985 233 V HN 0.823 nan 8.190 nan 0.000 0.454 234 L N 3.811 125.187 121.223 0.254 0.000 2.410 234 L HA 1.027 5.367 4.340 -0.000 0.000 0.270 234 L C -0.098 176.772 176.870 -0.001 0.000 0.983 234 L CA 0.821 55.761 54.840 0.167 0.000 0.822 234 L CB 1.656 43.692 42.059 -0.038 0.000 1.285 234 L HN 1.020 nan 8.230 nan 0.000 0.409 235 G N 3.145 111.969 108.800 0.040 0.000 2.353 235 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.424 235 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.424 235 G C -0.861 174.116 174.900 0.129 0.000 1.320 235 G CA -0.143 44.977 45.100 0.033 0.000 0.995 235 G HN 0.639 nan 8.290 nan 0.000 0.580 236 N N -0.572 118.182 118.700 0.090 0.000 2.831 236 N HA 0.131 4.871 4.740 -0.000 0.000 0.233 236 N C 1.078 176.657 175.510 0.115 0.000 1.031 236 N CA 0.894 54.009 53.050 0.108 0.000 1.198 236 N CB 0.105 38.613 38.487 0.034 0.000 1.595 236 N HN 0.495 nan 8.380 nan 0.000 0.588 237 D N 0.307 120.744 120.400 0.062 0.000 2.305 237 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 237 D C 0.012 176.342 176.300 0.050 0.000 0.974 237 D CA 0.709 54.741 54.000 0.054 0.000 0.871 237 D CB 0.013 40.830 40.800 0.028 0.000 0.947 237 D HN 0.111 nan 8.370 nan 0.000 0.516 238 N N 1.232 119.955 118.700 0.039 0.000 2.918 238 N HA 0.147 4.887 4.740 -0.000 0.000 0.270 238 N C -2.727 172.788 175.510 0.009 0.000 1.536 238 N CA -1.668 51.396 53.050 0.024 0.000 0.877 238 N CB 0.900 39.395 38.487 0.014 0.000 1.190 238 N HN -0.165 nan 8.380 nan 0.000 0.492 239 P HA 0.055 nan 4.420 nan 0.000 0.267 239 P C -0.740 176.526 177.300 -0.057 0.000 1.205 239 P CA 0.125 63.164 63.100 -0.101 0.000 0.765 239 P CB 0.749 32.300 31.700 -0.248 0.000 0.828 240 Q N 1.355 121.154 119.800 -0.002 0.000 2.245 240 Q HA 0.630 4.970 4.340 -0.000 0.000 0.256 240 Q C -0.243 175.857 176.000 0.166 0.000 0.942 240 Q CA -0.706 55.164 55.803 0.112 0.000 0.896 240 Q CB 2.405 31.270 28.738 0.211 0.000 1.272 240 Q HN 0.515 nan 8.270 nan 0.000 0.442 241 A N 1.659 124.517 122.820 0.063 0.000 2.304 241 A HA 0.566 4.886 4.320 -0.000 0.000 0.323 241 A C 0.361 177.744 177.584 -0.334 0.000 1.195 241 A CA -0.499 51.475 52.037 -0.105 0.000 0.826 241 A CB 0.610 19.539 19.000 -0.118 0.000 1.184 241 A HN 0.796 nan 8.150 nan 0.000 0.496 242 S N 1.729 116.912 115.700 -0.861 0.000 2.626 242 S HA 0.360 4.830 4.470 -0.000 0.000 0.257 242 S C 0.703 174.975 174.600 -0.546 0.000 1.288 242 S CA 0.340 57.848 58.200 -1.153 0.000 0.980 242 S CB 0.236 62.425 63.200 -1.684 0.000 0.975 242 S HN 0.942 nan 8.310 nan 0.000 0.577 243 T N -0.028 114.271 114.554 -0.425 0.000 2.903 243 T HA 0.191 4.541 4.350 -0.000 0.000 0.314 243 T C 0.249 174.785 174.700 -0.274 0.000 1.078 243 T CA -0.388 61.553 62.100 -0.265 0.000 1.114 243 T CB -0.649 68.107 68.868 -0.186 0.000 0.987 243 T HN 0.734 nan 8.240 nan 0.000 0.548 244 C N 2.805 121.991 119.300 -0.190 0.000 2.520 244 C HA 0.770 5.230 4.460 -0.000 0.000 0.376 244 C C 1.161 176.064 174.990 -0.144 0.000 1.268 244 C CA -0.533 58.386 59.018 -0.166 0.000 2.414 244 C CB 0.234 27.903 27.740 -0.119 0.000 2.521 244 C HN 1.020 nan 8.230 nan 0.000 0.618 245 G N 0.239 108.961 108.800 -0.130 0.000 2.605 245 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 245 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 245 G C -1.855 173.000 174.900 -0.074 0.000 1.304 245 G CA -0.204 44.836 45.100 -0.100 0.000 0.941 245 G HN 0.786 nan 8.290 nan 0.000 0.475 246 E N -0.054 120.113 120.200 -0.054 0.000 2.195 246 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 246 E C -1.134 175.449 176.600 -0.030 0.000 0.923 246 E CA -0.752 55.627 56.400 -0.036 0.000 0.790 246 E CB 2.125 31.812 29.700 -0.022 0.000 1.155 246 E HN 0.401 nan 8.360 nan 0.000 0.402 247 I N 3.614 124.172 120.570 -0.020 0.000 2.569 247 I HA 0.401 4.571 4.170 -0.000 0.000 0.296 247 I C -1.538 174.585 176.117 0.009 0.000 1.028 247 I CA -0.969 60.324 61.300 -0.012 0.000 1.082 247 I CB 1.803 39.790 38.000 -0.022 0.000 1.264 247 I HN 0.317 nan 8.210 nan 0.000 0.429 248 V N 7.996 127.919 119.914 0.015 0.000 2.349 248 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 248 V C -0.359 175.760 176.094 0.042 0.000 1.014 248 V CA -0.460 61.858 62.300 0.031 0.000 0.826 248 V CB 1.249 33.089 31.823 0.029 0.000 1.009 248 V HN 0.496 nan 8.190 nan 0.000 0.431 249 L N 5.707 126.963 121.223 0.055 0.000 2.280 249 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 249 L C 0.222 177.146 176.870 0.090 0.000 1.023 249 L CA -0.388 54.494 54.840 0.071 0.000 0.819 249 L CB 1.562 43.660 42.059 0.066 0.000 1.212 249 L HN 0.830 nan 8.230 nan 0.000 0.420 250 N N 0.323 119.093 118.700 0.118 0.000 2.458 250 N HA 0.184 4.924 4.740 -0.000 0.000 0.271 250 N C 0.549 176.133 175.510 0.122 0.000 1.210 250 N CA -0.572 52.545 53.050 0.112 0.000 0.978 250 N CB 1.020 39.573 38.487 0.109 0.000 1.206 250 N HN 0.401 nan 8.380 nan 0.000 0.536 251 S N -1.806 113.939 115.700 0.075 0.000 2.671 251 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 251 S C 0.445 175.040 174.600 -0.009 0.000 0.951 251 S CA -0.251 57.983 58.200 0.057 0.000 0.932 251 S CB -0.615 62.611 63.200 0.042 0.000 0.777 251 S HN 0.674 nan 8.310 nan 0.000 0.508 252 E N 0.116 120.274 120.200 -0.071 0.000 2.371 252 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 252 E C -0.514 175.750 176.600 -0.560 0.000 1.012 252 E CA 0.442 56.634 56.400 -0.347 0.000 0.860 252 E CB 0.112 29.503 29.700 -0.515 0.000 0.811 252 E HN 0.596 nan 8.360 nan 0.000 0.502 261 I N 1.701 122.328 120.570 0.095 0.000 2.436 261 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 261 I C -0.489 175.621 176.117 -0.012 0.000 1.010 261 I CA -0.683 60.639 61.300 0.035 0.000 1.098 261 I CB 1.153 39.164 38.000 0.018 0.000 1.266 261 I HN -0.006 nan 8.210 nan 0.000 0.434 262 D N 5.430 125.816 120.400 -0.023 0.000 2.458 262 D HA 0.033 4.673 4.640 -0.000 0.000 0.243 262 D C 0.268 176.533 176.300 -0.058 0.000 1.146 262 D CA 1.149 55.114 54.000 -0.057 0.000 0.877 262 D CB 0.494 41.256 40.800 -0.062 0.000 1.176 262 D HN 0.531 nan 8.370 nan 0.000 0.461 263 D N 2.468 122.826 120.400 -0.070 0.000 3.077 263 D HA -0.258 4.382 4.640 -0.000 0.000 0.212 263 D C -0.158 176.108 176.300 -0.056 0.000 1.125 263 D CA 0.977 54.941 54.000 -0.060 0.000 0.970 263 D CB -1.622 39.147 40.800 -0.052 0.000 1.110 263 D HN 0.839 nan 8.370 nan 0.000 0.419 264 N N -1.420 117.244 118.700 -0.060 0.000 2.714 264 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 264 N C 0.728 176.182 175.510 -0.093 0.000 1.117 264 N CA 1.146 54.154 53.050 -0.071 0.000 0.719 264 N CB -1.273 37.176 38.487 -0.063 0.000 1.081 264 N HN 0.581 nan 8.380 nan 0.000 0.557 265 G N -1.337 107.419 108.800 -0.075 0.000 2.249 265 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.273 265 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.273 265 G C 0.354 175.206 174.900 -0.081 0.000 1.036 265 G CA 0.558 45.609 45.100 -0.082 0.000 0.824 265 G HN 0.987 nan 8.290 nan 0.000 0.504 266 A N -0.735 122.050 122.820 -0.057 0.000 2.366 266 A HA 0.635 4.955 4.320 -0.000 0.000 0.249 266 A C 0.789 178.359 177.584 -0.023 0.000 1.084 266 A CA 0.593 52.611 52.037 -0.032 0.000 0.794 266 A CB 0.374 19.365 19.000 -0.016 0.000 1.034 266 A HN 0.982 nan 8.150 nan 0.000 0.491 267 Q N 0.631 120.427 119.800 -0.007 0.000 2.313 267 Q HA 0.428 4.768 4.340 -0.000 0.000 0.266 267 Q C -1.370 174.623 176.000 -0.011 0.000 0.989 267 Q CA 0.070 55.870 55.803 -0.006 0.000 0.890 267 Q CB 0.457 29.198 28.738 0.006 0.000 1.200 267 Q HN 0.459 nan 8.270 nan 0.000 0.396 268 V N 4.904 124.808 119.914 -0.017 0.000 2.577 268 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 268 V C -0.842 175.238 176.094 -0.023 0.000 1.042 268 V CA -0.733 61.553 62.300 -0.024 0.000 0.872 268 V CB 2.136 33.941 31.823 -0.030 0.000 0.998 268 V HN 0.645 nan 8.190 nan 0.000 0.423 269 V N 5.368 125.265 119.914 -0.028 0.000 2.525 269 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 269 V C -0.657 175.412 176.094 -0.041 0.000 1.034 269 V CA -0.572 61.711 62.300 -0.028 0.000 0.863 269 V CB 2.078 33.888 31.823 -0.022 0.000 0.999 269 V HN 0.584 nan 8.190 nan 0.000 0.423 270 V N 6.369 126.258 119.914 -0.041 0.000 2.525 270 V HA 0.533 4.652 4.120 -0.000 0.000 0.299 270 V C -1.914 174.151 176.094 -0.047 0.000 1.034 270 V CA -1.132 61.135 62.300 -0.056 0.000 0.863 270 V CB 2.124 33.912 31.823 -0.059 0.000 0.999 270 V HN 0.842 nan 8.190 nan 0.000 0.423 271 P HA 0.485 nan 4.420 nan 0.000 0.276 271 P C -0.387 176.878 177.300 -0.058 0.000 1.261 271 P CA -0.391 62.667 63.100 -0.070 0.000 0.800 271 P CB 1.006 32.664 31.700 -0.069 0.000 1.066 272 A N 1.748 124.529 122.820 -0.065 0.000 2.520 272 A HA 0.046 4.366 4.320 -0.000 0.000 0.245 272 A C 0.659 178.220 177.584 -0.039 0.000 1.072 272 A CA -0.153 51.854 52.037 -0.050 0.000 0.761 272 A CB -0.393 18.574 19.000 -0.054 0.000 1.004 272 A HN 0.434 nan 8.150 nan 0.000 0.499 273 Q N 1.892 121.675 119.800 -0.028 0.000 3.004 273 Q HA 0.264 4.604 4.340 -0.000 0.000 0.256 273 Q C -0.025 175.964 176.000 -0.019 0.000 1.387 273 Q CA 0.465 56.255 55.803 -0.022 0.000 0.962 273 Q CB -0.897 27.832 28.738 -0.016 0.000 1.676 273 Q HN 0.714 nan 8.270 nan 0.000 0.568 274 I N -2.656 117.900 120.570 -0.023 0.000 3.042 274 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 274 I C -2.558 173.547 176.117 -0.020 0.000 1.117 274 I CA -3.107 58.181 61.300 -0.019 0.000 1.003 274 I CB 1.795 39.782 38.000 -0.022 0.000 1.228 274 I HN -0.088 nan 8.210 nan 0.000 0.443 275 P HA 0.136 nan 4.420 nan 0.000 0.269 275 P C 0.711 177.999 177.300 -0.021 0.000 1.209 275 P CA -0.236 62.854 63.100 -0.016 0.000 0.776 275 P CB 0.924 32.617 31.700 -0.012 0.000 0.876 276 S N 1.416 117.104 115.700 -0.021 0.000 2.442 276 S HA -0.184 4.286 4.470 -0.000 0.000 0.236 276 S C 1.380 175.965 174.600 -0.024 0.000 1.007 276 S CA 0.964 59.149 58.200 -0.025 0.000 0.965 276 S CB -0.659 62.527 63.200 -0.023 0.000 0.773 276 S HN 0.642 nan 8.310 nan 0.000 0.504 277 E N 1.359 121.548 120.200 -0.018 0.000 2.285 277 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 277 E C 1.909 178.499 176.600 -0.017 0.000 0.997 277 E CA 0.777 57.168 56.400 -0.016 0.000 0.845 277 E CB -0.632 29.062 29.700 -0.011 0.000 0.782 277 E HN 0.515 nan 8.360 nan 0.000 0.491 278 V N 2.461 122.364 119.914 -0.018 0.000 2.346 278 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 278 V C 2.537 178.614 176.094 -0.028 0.000 1.037 278 V CA 1.738 64.027 62.300 -0.018 0.000 1.029 278 V CB -1.000 30.814 31.823 -0.015 0.000 0.663 278 V HN 0.379 nan 8.190 nan 0.000 0.454 279 N N 0.316 118.994 118.700 -0.036 0.000 2.037 279 N HA -0.278 4.462 4.740 -0.000 0.000 0.196 279 N C 1.502 176.981 175.510 -0.053 0.000 1.034 279 N CA 2.067 55.086 53.050 -0.051 0.000 0.861 279 N CB -0.052 38.401 38.487 -0.055 0.000 1.039 279 N HN 0.461 nan 8.380 nan 0.000 0.427 280 D N 0.409 120.784 120.400 -0.041 0.000 2.149 280 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 280 D C 1.834 178.116 176.300 -0.030 0.000 0.972 280 D CA 0.742 54.720 54.000 -0.037 0.000 0.835 280 D CB -0.224 40.559 40.800 -0.027 0.000 0.966 280 D HN 0.380 nan 8.370 nan 0.000 0.476 281 K N 0.703 121.089 120.400 -0.023 0.000 2.074 281 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 281 K C 2.124 178.711 176.600 -0.022 0.000 1.048 281 K CA 1.040 57.316 56.287 -0.017 0.000 0.926 281 K CB -0.151 32.342 32.500 -0.012 0.000 0.713 281 K HN 0.089 nan 8.250 nan 0.000 0.444 282 I N 0.340 120.891 120.570 -0.032 0.000 2.353 282 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 282 I C 2.447 178.535 176.117 -0.049 0.000 1.119 282 I CA 0.837 62.113 61.300 -0.039 0.000 1.417 282 I CB -0.105 37.866 38.000 -0.049 0.000 1.078 282 I HN 0.149 nan 8.210 nan 0.000 0.421 283 R N 0.717 121.182 120.500 -0.059 0.000 2.081 283 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 283 R C 2.441 178.713 176.300 -0.046 0.000 1.131 283 R CA 1.592 57.649 56.100 -0.071 0.000 0.960 283 R CB -0.503 29.747 30.300 -0.082 0.000 0.856 283 R HN 0.348 nan 8.270 nan 0.000 0.436 284 A N 1.012 123.814 122.820 -0.030 0.000 1.933 284 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 284 A C 2.134 179.715 177.584 -0.006 0.000 1.175 284 A CA 1.195 53.223 52.037 -0.015 0.000 0.628 284 A CB -0.438 18.557 19.000 -0.009 0.000 0.814 284 A HN 0.196 nan 8.150 nan 0.000 0.444 285 I N -0.318 120.247 120.570 -0.009 0.000 2.315 285 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 285 I C 2.919 179.039 176.117 0.005 0.000 1.117 285 I CA 0.858 62.157 61.300 -0.001 0.000 1.404 285 I CB -0.258 37.739 38.000 -0.006 0.000 1.071 285 I HN 0.358 nan 8.210 nan 0.000 0.419 286 A N 1.062 123.877 122.820 -0.008 0.000 1.908 286 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 286 A C 2.279 179.889 177.584 0.044 0.000 1.181 286 A CA 1.548 53.589 52.037 0.006 0.000 0.627 286 A CB -0.780 18.202 19.000 -0.030 0.000 0.818 286 A HN 0.381 nan 8.150 nan 0.000 0.445 287 I N -0.583 119.995 120.570 0.014 0.000 2.226 287 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 287 I C 2.794 178.969 176.117 0.097 0.000 1.100 287 I CA 1.520 62.837 61.300 0.028 0.000 1.374 287 I CB -0.401 37.594 38.000 -0.008 0.000 1.057 287 I HN 0.440 nan 8.210 nan 0.000 0.413 288 Q N 0.555 120.394 119.800 0.065 0.000 2.084 288 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 288 Q C 2.488 178.536 176.000 0.081 0.000 0.978 288 Q CA 1.716 57.558 55.803 0.066 0.000 0.844 288 Q CB -0.332 28.430 28.738 0.040 0.000 0.898 288 Q HN 0.584 nan 8.270 nan 0.000 0.426 289 A N 0.400 123.267 122.820 0.079 0.000 1.883 289 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 289 A C 1.915 179.564 177.584 0.109 0.000 1.186 289 A CA 1.463 53.542 52.037 0.070 0.000 0.624 289 A CB -0.956 18.074 19.000 0.050 0.000 0.822 289 A HN 0.500 nan 8.150 nan 0.000 0.444 290 Y N 0.467 120.775 120.300 0.013 0.000 2.165 290 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 290 Y C 2.620 178.533 175.900 0.021 0.000 1.155 290 Y CA 2.437 60.552 58.100 0.024 0.000 1.164 290 Y CB -0.289 38.195 38.460 0.041 0.000 0.978 290 Y HN 0.452 nan 8.280 nan 0.000 0.513 291 Q N -1.222 118.709 119.800 0.218 0.000 2.046 291 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 291 Q C 2.174 178.197 176.000 0.038 0.000 0.975 291 Q CA 2.071 57.947 55.803 0.122 0.000 0.836 291 Q CB -0.297 28.513 28.738 0.120 0.000 0.896 291 Q HN 0.371 nan 8.270 nan 0.000 0.428 292 T N 0.941 115.518 114.554 0.039 0.000 2.759 292 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 292 T C 1.218 175.913 174.700 -0.008 0.000 1.042 292 T CA 0.883 62.993 62.100 0.017 0.000 1.140 292 T CB -0.010 68.872 68.868 0.022 0.000 0.864 292 T HN 0.029 nan 8.240 nan 0.000 0.455 293 L N 0.267 121.470 121.223 -0.033 0.000 2.592 293 L HA 0.379 4.719 4.340 -0.000 0.000 0.227 293 L C 1.802 178.611 176.870 -0.102 0.000 1.127 293 L CA 0.432 55.234 54.840 -0.062 0.000 0.884 293 L CB -0.855 41.162 42.059 -0.070 0.000 1.065 293 L HN 0.437 nan 8.230 nan 0.000 0.457 294 G N -1.114 107.620 108.800 -0.110 0.000 2.179 294 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 294 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 294 G C 0.604 175.379 174.900 -0.208 0.000 1.010 294 G CA 0.272 45.303 45.100 -0.116 0.000 0.736 294 G HN 0.347 nan 8.290 nan 0.000 0.513 295 C N 0.392 119.438 119.300 -0.424 0.000 2.703 295 C HA 0.652 5.112 4.460 -0.000 0.000 0.411 295 C C 1.126 175.812 174.990 -0.506 0.000 1.290 295 C CA 0.430 59.080 59.018 -0.614 0.000 2.054 295 C CB 0.427 27.483 27.740 -1.141 0.000 2.732 295 C HN 1.342 nan 8.230 nan 0.000 0.650 296 A N 2.001 124.681 122.820 -0.233 0.000 2.454 296 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 296 A C 0.090 177.708 177.584 0.057 0.000 1.079 296 A CA 0.430 52.448 52.037 -0.032 0.000 0.731 296 A CB 0.815 19.781 19.000 -0.055 0.000 1.299 296 A HN 2.517 nan 8.150 nan 0.000 0.413 300 R N 1.094 121.760 120.500 0.277 0.000 2.338 300 R HA 0.665 5.005 4.340 -0.000 0.000 0.317 300 R C -1.513 174.857 176.300 0.117 0.000 0.968 300 R CA -0.363 55.886 56.100 0.248 0.000 0.849 300 R CB 1.393 31.832 30.300 0.232 0.000 1.128 300 R HN 0.578 nan 8.270 nan 0.000 0.448 301 V N 4.485 124.439 119.914 0.067 0.000 2.398 301 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 301 V C -0.719 175.340 176.094 -0.059 0.000 1.026 301 V CA -0.740 61.566 62.300 0.010 0.000 0.868 301 V CB 1.704 33.540 31.823 0.022 0.000 0.982 301 V HN 0.764 nan 8.190 nan 0.000 0.443 302 D N 3.583 123.918 120.400 -0.108 0.000 2.278 302 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 302 D C -0.256 175.873 176.300 -0.286 0.000 1.052 302 D CA -0.069 53.820 54.000 -0.185 0.000 0.834 302 D CB 2.313 42.990 40.800 -0.206 0.000 1.194 302 D HN 0.505 nan 8.370 nan 0.000 0.481 303 V N -1.497 118.234 119.914 -0.304 0.000 3.102 303 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 303 V C -1.176 174.681 176.094 -0.394 0.000 1.135 303 V CA -0.938 61.160 62.300 -0.337 0.000 1.022 303 V CB 1.765 33.501 31.823 -0.145 0.000 1.056 303 V HN 0.192 nan 8.190 nan 0.000 0.436 304 F N 2.333 122.254 119.950 -0.048 0.000 2.421 304 F HA 0.773 5.300 4.527 -0.000 0.000 0.337 304 F C -0.210 175.571 175.800 -0.031 0.000 1.105 304 F CA -1.001 56.971 58.000 -0.045 0.000 1.049 304 F CB 1.711 40.680 39.000 -0.052 0.000 1.139 304 F HN 0.511 nan 8.300 nan 0.000 0.479 305 L N 4.161 125.482 121.223 0.164 0.000 2.294 305 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 305 L C 0.316 177.229 176.870 0.071 0.000 1.015 305 L CA -0.232 54.659 54.840 0.084 0.000 0.831 305 L CB 0.651 42.736 42.059 0.043 0.000 1.217 305 L HN 0.751 nan 8.230 nan 0.000 0.420 306 T N 1.700 116.289 114.554 0.057 0.000 2.788 306 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 306 T C 1.332 176.045 174.700 0.021 0.000 1.007 306 T CA -0.024 62.095 62.100 0.032 0.000 1.005 306 T CB 1.156 70.039 68.868 0.026 0.000 1.012 306 T HN 0.732 nan 8.240 nan 0.000 0.530 307 A N 0.362 123.190 122.820 0.013 0.000 2.070 307 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 307 A C 1.744 179.334 177.584 0.009 0.000 1.159 307 A CA 1.197 53.240 52.037 0.010 0.000 0.656 307 A CB -0.697 18.307 19.000 0.006 0.000 0.800 307 A HN 0.865 nan 8.150 nan 0.000 0.453 308 D N -0.070 120.337 120.400 0.011 0.000 2.328 308 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 308 D C -0.027 176.280 176.300 0.012 0.000 1.066 308 D CA 0.116 54.123 54.000 0.010 0.000 0.861 308 D CB -0.106 40.701 40.800 0.011 0.000 0.912 308 D HN 0.327 nan 8.370 nan 0.000 0.521 309 N N 1.094 119.802 118.700 0.013 0.000 2.782 309 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 309 N C -0.409 175.111 175.510 0.017 0.000 1.101 309 N CA 0.696 53.754 53.050 0.013 0.000 0.764 309 N CB -0.709 37.782 38.487 0.007 0.000 1.122 309 N HN 0.326 nan 8.380 nan 0.000 0.561 310 E N 0.239 120.452 120.200 0.022 0.000 2.366 310 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 310 E C 0.211 176.833 176.600 0.038 0.000 1.051 310 E CA -0.231 56.186 56.400 0.028 0.000 0.884 310 E CB 1.434 31.153 29.700 0.031 0.000 1.006 310 E HN -0.015 nan 8.360 nan 0.000 0.417 311 V N 3.200 123.135 119.914 0.034 0.000 2.409 311 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 311 V C -0.295 175.824 176.094 0.041 0.000 1.020 311 V CA -0.750 61.570 62.300 0.033 0.000 0.848 311 V CB 1.834 33.663 31.823 0.011 0.000 0.990 311 V HN 0.331 nan 8.190 nan 0.000 0.430 312 V N 6.425 126.379 119.914 0.067 0.000 2.407 312 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 312 V C 0.004 176.097 176.094 -0.001 0.000 1.018 312 V CA -0.577 61.770 62.300 0.078 0.000 0.842 312 V CB 1.748 33.678 31.823 0.179 0.000 0.996 312 V HN 0.696 nan 8.190 nan 0.000 0.426 313 I N 3.991 124.540 120.570 -0.035 0.000 2.533 313 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 313 I C 1.238 177.256 176.117 -0.164 0.000 1.109 313 I CA 0.298 61.534 61.300 -0.107 0.000 1.412 313 I CB 0.497 38.457 38.000 -0.067 0.000 1.396 313 I HN 0.716 nan 8.210 nan 0.000 0.543 314 N N 4.521 123.035 118.700 -0.310 0.000 2.571 314 N HA 0.084 4.824 4.740 -0.000 0.000 0.195 314 N C -0.098 175.271 175.510 -0.235 0.000 1.040 314 N CA 0.595 53.424 53.050 -0.369 0.000 0.890 314 N CB 0.660 38.637 38.487 -0.849 0.000 1.233 314 N HN 0.709 nan 8.380 nan 0.000 0.435 315 E N -0.767 119.306 120.200 -0.212 0.000 2.390 315 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 315 E C -1.730 174.813 176.600 -0.094 0.000 0.992 315 E CA -0.697 55.618 56.400 -0.141 0.000 0.790 315 E CB 1.258 30.874 29.700 -0.140 0.000 1.248 315 E HN -0.035 nan 8.360 nan 0.000 0.447 316 I N 2.922 123.456 120.570 -0.060 0.000 2.418 316 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 316 I C -0.672 175.439 176.117 -0.010 0.000 1.008 316 I CA -0.842 60.447 61.300 -0.018 0.000 1.104 316 I CB 1.130 39.123 38.000 -0.011 0.000 1.264 316 I HN 0.434 nan 8.210 nan 0.000 0.438 317 N N 3.395 122.106 118.700 0.018 0.000 2.446 317 N HA 0.288 5.028 4.740 -0.000 0.000 0.265 317 N C 0.984 176.518 175.510 0.040 0.000 0.975 317 N CA -0.204 52.859 53.050 0.021 0.000 0.928 317 N CB 1.438 39.937 38.487 0.019 0.000 1.160 317 N HN 0.674 nan 8.380 nan 0.000 0.495 318 T N 0.450 115.018 114.554 0.023 0.000 3.043 318 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 318 T C 0.457 175.167 174.700 0.017 0.000 1.094 318 T CA 0.623 62.733 62.100 0.017 0.000 1.127 318 T CB 0.165 69.031 68.868 -0.003 0.000 0.905 318 T HN 0.219 nan 8.240 nan 0.000 0.490 319 L N 3.113 124.365 121.223 0.049 0.000 2.529 319 L HA 0.523 4.863 4.340 -0.000 0.000 0.246 319 L C -2.539 174.446 176.870 0.192 0.000 1.394 319 L CA -2.890 52.005 54.840 0.093 0.000 0.906 319 L CB 1.484 43.597 42.059 0.090 0.000 1.170 319 L HN 0.039 nan 8.230 nan 0.000 0.501 320 P HA 0.196 nan 4.420 nan 0.000 0.276 320 P C 0.365 177.727 177.300 0.104 0.000 1.252 320 P CA -0.321 62.825 63.100 0.076 0.000 0.802 320 P CB 0.921 32.674 31.700 0.088 0.000 1.035 321 G N -0.085 108.644 108.800 -0.117 0.000 2.368 321 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.233 321 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.233 321 G C -0.601 174.394 174.900 0.159 0.000 1.267 321 G CA -0.068 44.950 45.100 -0.136 0.000 0.873 321 G HN 0.495 nan 8.290 nan 0.000 0.539 322 F N 1.118 121.101 119.950 0.054 0.000 2.837 322 F HA 0.220 4.747 4.527 0.000 0.000 0.328 322 F C 1.578 177.361 175.800 -0.027 0.000 1.173 322 F CA -0.075 57.944 58.000 0.031 0.000 1.160 322 F CB 0.358 39.391 39.000 0.055 0.000 1.115 322 F HN 0.676 nan 8.300 nan 0.000 0.512 323 T N -1.471 113.119 114.554 0.059 0.000 2.748 323 T HA -0.024 4.326 4.350 -0.000 0.000 0.304 323 T C 1.563 176.237 174.700 -0.044 0.000 1.041 323 T CA -0.044 62.074 62.100 0.029 0.000 1.033 323 T CB 0.549 69.433 68.868 0.027 0.000 0.995 323 T HN 0.400 nan 8.240 nan 0.000 0.536 324 N N 0.159 118.887 118.700 0.046 0.000 2.585 324 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 324 N C 0.846 176.469 175.510 0.188 0.000 1.102 324 N CA 0.736 53.901 53.050 0.191 0.000 0.920 324 N CB -0.356 38.264 38.487 0.222 0.000 0.963 324 N HN 0.566 nan 8.380 nan 0.000 0.447 325 I N -0.086 120.518 120.570 0.057 0.000 4.240 325 I HA 0.183 4.353 4.170 -0.000 0.000 0.331 325 I C 0.336 176.446 176.117 -0.013 0.000 1.381 325 I CA -0.139 61.186 61.300 0.042 0.000 1.136 325 I CB 0.567 38.583 38.000 0.027 0.000 1.137 325 I HN -0.099 nan 8.210 nan 0.000 0.411 329 P HA -0.120 nan 4.420 nan 0.000 0.217 329 P C 1.047 178.230 177.300 -0.195 0.000 1.150 329 P CA 1.643 64.489 63.100 -0.423 0.000 0.832 329 P CB 0.111 31.143 31.700 -1.113 0.000 0.787 330 K N 0.026 120.341 120.400 -0.141 0.000 2.103 330 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 330 K C 2.296 178.862 176.600 -0.056 0.000 1.048 330 K CA 0.907 57.201 56.287 0.011 0.000 0.930 330 K CB -1.138 31.356 32.500 -0.009 0.000 0.716 330 K HN 0.265 nan 8.250 nan 0.000 0.444 331 L N -1.536 119.566 121.223 -0.201 0.000 2.083 331 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 331 L C 2.306 178.960 176.870 -0.359 0.000 1.083 331 L CA 1.246 55.887 54.840 -0.333 0.000 0.752 331 L CB -0.348 41.396 42.059 -0.525 0.000 0.899 331 L HN 0.266 nan 8.230 nan 0.000 0.433 332 W N -0.142 121.037 121.300 -0.201 0.000 2.418 332 W HA -0.164 4.496 4.660 -0.000 0.000 0.292 332 W C 2.793 179.293 176.519 -0.032 0.000 1.213 332 W CA 0.689 57.954 57.345 -0.135 0.000 1.283 332 W CB -0.020 29.350 29.460 -0.150 0.000 1.119 332 W HN 0.177 nan 8.180 nan 0.000 0.542 333 Q N 0.402 120.350 119.800 0.247 0.000 2.181 333 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 333 Q C 2.073 178.133 176.000 0.099 0.000 0.980 333 Q CA 1.800 57.723 55.803 0.201 0.000 0.862 333 Q CB -0.284 28.599 28.738 0.242 0.000 0.905 333 Q HN 0.219 nan 8.270 nan 0.000 0.429 334 A N -0.544 122.302 122.820 0.043 0.000 2.208 334 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 334 A C 1.457 179.035 177.584 -0.009 0.000 1.161 334 A CA 0.714 52.748 52.037 -0.005 0.000 0.782 334 A CB 0.279 19.249 19.000 -0.049 0.000 0.816 334 A HN 0.274 nan 8.150 nan 0.000 0.477 335 S N -1.288 114.430 115.700 0.031 0.000 2.602 335 S HA 0.427 4.897 4.470 -0.000 0.000 0.240 335 S C 1.118 175.813 174.600 0.159 0.000 0.992 335 S CA 0.402 58.635 58.200 0.054 0.000 0.971 335 S CB 0.387 63.563 63.200 -0.040 0.000 0.855 335 S HN 1.478 nan 8.310 nan 0.000 0.481 336 G N 1.391 110.271 108.800 0.133 0.000 2.141 336 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 336 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 336 G C -0.335 174.642 174.900 0.129 0.000 0.984 336 G CA -0.015 45.153 45.100 0.113 0.000 0.660 336 G HN 0.467 nan 8.290 nan 0.000 0.525 337 L N 1.891 123.231 121.223 0.194 0.000 2.342 337 L HA 0.786 5.126 4.340 -0.000 0.000 0.276 337 L C 0.812 177.790 176.870 0.179 0.000 0.997 337 L CA -0.080 54.844 54.840 0.140 0.000 0.838 337 L CB 0.968 43.059 42.059 0.054 0.000 1.224 337 L HN 0.437 nan 8.230 nan 0.000 0.416 338 G N 3.066 111.949 108.800 0.137 0.000 2.636 338 G HA2 0.032 3.992 3.960 -0.000 0.000 0.246 338 G HA3 0.032 3.992 3.960 -0.000 0.000 0.246 338 G C 0.518 175.594 174.900 0.294 0.000 1.216 338 G CA -0.077 45.124 45.100 0.167 0.000 0.854 338 G HN 0.756 nan 8.290 nan 0.000 0.572 339 Y N 0.048 120.387 120.300 0.066 0.000 2.097 339 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 339 Y C 3.393 179.369 175.900 0.126 0.000 1.152 339 Y CA 1.319 59.473 58.100 0.089 0.000 1.136 339 Y CB -0.290 38.208 38.460 0.064 0.000 0.975 339 Y HN 0.474 nan 8.280 nan 0.000 0.498 340 T N -0.273 114.446 114.554 0.275 0.000 2.684 340 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 340 T C 1.178 175.988 174.700 0.183 0.000 1.036 340 T CA 1.733 63.955 62.100 0.202 0.000 1.148 340 T CB -0.422 68.532 68.868 0.143 0.000 0.863 340 T HN 0.313 nan 8.240 nan 0.000 0.436 341 D N 0.766 121.254 120.400 0.147 0.000 2.178 341 D HA -0.012 4.628 4.640 -0.000 0.000 0.202 341 D C 2.007 178.360 176.300 0.088 0.000 0.974 341 D CA 0.367 54.431 54.000 0.106 0.000 0.841 341 D CB -0.412 40.428 40.800 0.066 0.000 0.953 341 D HN 0.202 nan 8.370 nan 0.000 0.478 342 L N 0.800 122.093 121.223 0.117 0.000 2.017 342 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 342 L C 2.047 179.023 176.870 0.177 0.000 1.073 342 L CA 1.367 56.265 54.840 0.097 0.000 0.745 342 L CB -0.603 41.560 42.059 0.173 0.000 0.894 342 L HN -0.059 nan 8.230 nan 0.000 0.432 343 I N -0.848 119.876 120.570 0.255 0.000 2.163 343 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 343 I C 2.445 178.625 176.117 0.105 0.000 1.085 343 I CA 1.580 63.028 61.300 0.247 0.000 1.347 343 I CB -0.484 37.653 38.000 0.229 0.000 1.044 343 I HN 0.232 nan 8.210 nan 0.000 0.408 344 S N 0.154 115.936 115.700 0.136 0.000 2.359 344 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 344 S C 2.070 176.723 174.600 0.087 0.000 1.035 344 S CA 1.485 59.792 58.200 0.180 0.000 1.018 344 S CB -0.329 63.040 63.200 0.283 0.000 0.876 344 S HN 0.283 nan 8.310 nan 0.000 0.448 345 R N 1.490 122.015 120.500 0.041 0.000 2.096 345 R HA 0.072 4.412 4.340 -0.000 0.000 0.235 345 R C 1.979 178.246 176.300 -0.055 0.000 1.127 345 R CA 1.299 57.388 56.100 -0.019 0.000 0.968 345 R CB -0.929 29.323 30.300 -0.080 0.000 0.861 345 R HN 0.413 nan 8.270 nan 0.000 0.440 346 L N -0.380 120.800 121.223 -0.072 0.000 2.083 346 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 346 L C 2.301 179.041 176.870 -0.217 0.000 1.083 346 L CA 1.313 56.053 54.840 -0.168 0.000 0.752 346 L CB -0.338 41.560 42.059 -0.269 0.000 0.899 346 L HN 0.200 nan 8.230 nan 0.000 0.433 347 I N -0.458 120.000 120.570 -0.187 0.000 2.202 347 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 347 I C 2.405 178.479 176.117 -0.073 0.000 1.091 347 I CA 1.267 62.458 61.300 -0.182 0.000 1.368 347 I CB -0.236 37.592 38.000 -0.287 0.000 1.058 347 I HN 0.250 nan 8.210 nan 0.000 0.410 348 E N 0.789 120.984 120.200 -0.007 0.000 2.085 348 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 348 E C 2.307 178.892 176.600 -0.026 0.000 0.994 348 E CA 1.207 57.616 56.400 0.015 0.000 0.801 348 E CB -0.169 29.550 29.700 0.031 0.000 0.743 348 E HN 0.448 nan 8.360 nan 0.000 0.453 349 L N 0.543 121.733 121.223 -0.055 0.000 2.042 349 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 349 L C 2.573 179.391 176.870 -0.087 0.000 1.076 349 L CA 1.029 55.831 54.840 -0.063 0.000 0.749 349 L CB -0.472 41.546 42.059 -0.069 0.000 0.893 349 L HN 0.173 nan 8.230 nan 0.000 0.432 350 A N 0.103 122.848 122.820 -0.126 0.000 1.902 350 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 350 A C 2.215 179.735 177.584 -0.106 0.000 1.181 350 A CA 1.452 53.389 52.037 -0.167 0.000 0.623 350 A CB -0.673 18.209 19.000 -0.198 0.000 0.818 350 A HN 0.374 nan 8.150 nan 0.000 0.443 351 L N -0.886 120.303 121.223 -0.057 0.000 2.141 351 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 351 L C 2.533 179.416 176.870 0.023 0.000 1.094 351 L CA 1.379 56.218 54.840 -0.003 0.000 0.763 351 L CB -0.561 41.506 42.059 0.013 0.000 0.908 351 L HN 0.461 nan 8.230 nan 0.000 0.437 352 E N -0.047 120.150 120.200 -0.006 0.000 2.072 352 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 352 E C 2.278 178.868 176.600 -0.017 0.000 0.985 352 E CA 0.763 57.159 56.400 -0.006 0.000 0.801 352 E CB -0.019 29.673 29.700 -0.013 0.000 0.750 352 E HN 0.308 nan 8.360 nan 0.000 0.452 353 R N 0.052 120.528 120.500 -0.040 0.000 2.075 353 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 353 R C 2.297 178.562 176.300 -0.058 0.000 1.126 353 R CA 1.499 57.560 56.100 -0.066 0.000 0.963 353 R CB -0.184 30.046 30.300 -0.116 0.000 0.858 353 R HN 0.198 nan 8.270 nan 0.000 0.435 354 H N -0.375 118.617 119.070 -0.129 0.000 2.352 354 H HA -0.080 4.476 4.556 0.000 0.000 0.299 354 H C 1.639 176.936 175.328 -0.052 0.000 1.097 354 H CA 2.487 58.476 56.048 -0.098 0.000 1.311 354 H CB -0.128 29.583 29.762 -0.084 0.000 1.377 354 H HN 0.149 nan 8.280 nan 0.000 0.504 355 T N -0.109 114.450 114.554 0.008 0.000 2.746 355 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 355 T C 2.221 176.881 174.700 -0.066 0.000 1.039 355 T CA 1.198 63.282 62.100 -0.026 0.000 1.142 355 T CB -0.610 68.265 68.868 0.011 0.000 0.866 355 T HN 0.533 nan 8.240 nan 0.000 0.444 356 A N 2.300 125.084 122.820 -0.061 0.000 1.902 356 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 356 A C 2.254 179.789 177.584 -0.082 0.000 1.181 356 A CA 1.457 53.459 52.037 -0.059 0.000 0.623 356 A CB -0.567 18.406 19.000 -0.045 0.000 0.818 356 A HN 0.371 nan 8.150 nan 0.000 0.443 357 N N 0.732 119.358 118.700 -0.122 0.000 2.106 357 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 357 N C 1.371 176.793 175.510 -0.148 0.000 1.029 357 N CA 1.362 54.331 53.050 -0.135 0.000 0.848 357 N CB -0.594 37.792 38.487 -0.168 0.000 1.007 357 N HN 0.418 nan 8.380 nan 0.000 0.423 358 N N 0.868 119.438 118.700 -0.216 0.000 2.289 358 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 358 N C 1.325 176.782 175.510 -0.088 0.000 1.016 358 N CA 0.902 53.850 53.050 -0.171 0.000 0.872 358 N CB -0.241 38.128 38.487 -0.197 0.000 0.973 358 N HN 0.262 nan 8.380 nan 0.000 0.433 359 A N 0.415 123.191 122.820 -0.074 0.000 2.119 359 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 359 A C 0.968 178.529 177.584 -0.038 0.000 1.152 359 A CA 0.009 52.018 52.037 -0.046 0.000 0.708 359 A CB -0.239 18.738 19.000 -0.037 0.000 0.805 359 A HN 0.173 nan 8.150 nan 0.000 0.460 360 L N 0.808 122.005 121.223 -0.043 0.000 2.485 360 L HA 0.052 4.392 4.340 -0.000 0.000 0.275 360 L C 0.483 177.338 176.870 -0.025 0.000 1.207 360 L CA -0.112 54.709 54.840 -0.032 0.000 0.855 360 L CB 0.400 42.439 42.059 -0.034 0.000 1.114 360 L HN 0.233 nan 8.230 nan 0.000 0.485 361 K N 0.773 121.162 120.400 -0.018 0.000 2.355 361 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 361 K C 0.644 177.237 176.600 -0.012 0.000 1.003 361 K CA 0.300 56.579 56.287 -0.014 0.000 0.957 361 K CB 0.629 33.123 32.500 -0.011 0.000 0.939 361 K HN 0.735 nan 8.250 nan 0.000 0.482 362 T N -2.310 112.238 114.554 -0.009 0.000 3.337 362 T HA 0.036 4.386 4.350 -0.000 0.000 0.299 362 T C 0.553 175.252 174.700 -0.003 0.000 0.998 362 T CA -0.562 61.535 62.100 -0.005 0.000 0.948 362 T CB -0.105 68.762 68.868 -0.002 0.000 1.170 362 T HN 0.628 nan 8.240 nan 0.000 0.508 363 T N 0.000 114.551 114.554 -0.004 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 363 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658