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 2rf8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATGLALETKD GLHLFGRNMD IEYSFNQSII FIPRNFKCVN KSNKKELTTK DATA SEQUENCE YAVLGMGTIF DDYPTFADGM NEKGLGCAGL NFPVYVSYSK EDIEGKTNIP DATA SEQUENCE VYNFLLWVLA NFSSVEEVKE ALKNANIVDI PISENIPNTT LHWMISDITG DATA SEQUENCE KSIVVEQTKE KLNVFDNNIG VLTNSPTFDW HVANLNQYVG LRYNQVPEFK DATA SEQUENCE LGDQSLTALG QGTGLVGLPG DFTPASRFIR VAFLRDAMIK NDKDSIDLIE DATA SEQUENCE FFHILNNVAM VRGSTRTVEE KSDLTQYTSC MCLEKGIYYY NTYENNQINA DATA SEQUENCE IDMNKENLDG NEIKTYKYNK TLSINHVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 T N 1.294 115.837 114.554 -0.017 0.000 2.848 3 T HA 0.737 5.074 4.350 -0.020 0.000 0.285 3 T C 0.225 174.877 174.700 -0.081 0.000 0.995 3 T CA -0.017 62.062 62.100 -0.036 0.000 0.970 3 T CB 1.924 70.761 68.868 -0.052 0.000 0.976 3 T HN 1.484 nan 8.240 nan 0.000 0.441 4 G N 1.580 110.333 108.800 -0.079 0.000 2.416 4 G HA2 0.693 4.640 3.960 -0.020 0.000 0.329 4 G HA3 0.693 4.640 3.960 -0.020 0.000 0.329 4 G C -1.622 173.218 174.900 -0.100 0.000 1.173 4 G CA -0.519 44.528 45.100 -0.089 0.000 0.929 4 G HN 0.627 nan 8.290 nan 0.000 0.475 5 L N 1.527 122.685 121.223 -0.109 0.000 2.431 5 L HA 0.876 5.204 4.340 -0.020 0.000 0.266 5 L C -0.372 176.605 176.870 0.179 0.000 0.978 5 L CA -0.719 54.047 54.840 -0.124 0.000 0.822 5 L CB 2.085 43.814 42.059 -0.550 0.000 1.310 5 L HN 0.827 nan 8.230 nan 0.000 0.409 6 A N 4.381 127.328 122.820 0.212 0.000 2.355 6 A HA 0.893 5.200 4.320 -0.020 0.000 0.317 6 A C -1.813 175.908 177.584 0.228 0.000 1.094 6 A CA -0.442 51.809 52.037 0.355 0.000 0.764 6 A CB 1.471 20.658 19.000 0.311 0.000 1.230 6 A HN 0.728 nan 8.150 nan 0.000 0.448 7 L N 0.486 121.881 121.223 0.287 0.000 2.465 7 L HA 0.615 4.943 4.340 -0.020 0.000 0.257 7 L C -0.693 176.266 176.870 0.147 0.000 0.988 7 L CA -0.113 54.844 54.840 0.194 0.000 0.827 7 L CB 2.279 44.486 42.059 0.246 0.000 1.397 7 L HN 0.826 nan 8.230 nan 0.000 0.410 8 E N 0.852 121.083 120.200 0.052 0.000 2.191 8 E HA 0.486 4.824 4.350 -0.020 0.000 0.263 8 E C -0.734 175.827 176.600 -0.065 0.000 0.881 8 E CA -0.525 55.827 56.400 -0.080 0.000 0.757 8 E CB 1.308 30.937 29.700 -0.119 0.000 1.147 8 E HN 0.755 nan 8.360 nan 0.000 0.414 9 T N 1.134 115.635 114.554 -0.088 0.000 2.667 9 T HA 0.028 4.366 4.350 -0.020 0.000 0.305 9 T C 1.366 176.034 174.700 -0.052 0.000 1.022 9 T CA -0.325 61.747 62.100 -0.047 0.000 0.995 9 T CB 0.818 69.662 68.868 -0.041 0.000 1.026 9 T HN 0.586 nan 8.240 nan 0.000 0.527 10 K N 0.451 120.832 120.400 -0.031 0.000 2.362 10 K HA -0.095 4.213 4.320 -0.020 0.000 0.200 10 K C 0.120 176.701 176.600 -0.030 0.000 1.046 10 K CA 1.387 57.658 56.287 -0.027 0.000 0.952 10 K CB -0.447 32.042 32.500 -0.017 0.000 0.753 10 K HN 0.801 nan 8.250 nan 0.000 0.466 11 D N -0.707 119.672 120.400 -0.036 0.000 2.892 11 D HA 0.277 4.905 4.640 -0.020 0.000 0.291 11 D C 0.823 177.097 176.300 -0.044 0.000 1.341 11 D CA -0.050 53.932 54.000 -0.030 0.000 0.844 11 D CB 0.607 41.397 40.800 -0.017 0.000 1.093 11 D HN 0.282 nan 8.370 nan 0.000 0.480 12 G N -0.012 108.740 108.800 -0.080 0.000 2.304 12 G HA2 -0.301 3.646 3.960 -0.020 0.000 0.252 12 G HA3 -0.301 3.646 3.960 -0.020 0.000 0.252 12 G C 0.199 174.962 174.900 -0.228 0.000 1.014 12 G CA 0.253 45.284 45.100 -0.115 0.000 0.619 12 G HN 0.434 nan 8.290 nan 0.000 0.525 13 L N 0.620 121.749 121.223 -0.157 0.000 2.464 13 L HA 0.526 4.854 4.340 -0.020 0.000 0.264 13 L C 0.590 177.302 176.870 -0.263 0.000 1.199 13 L CA -0.445 54.330 54.840 -0.109 0.000 0.818 13 L CB 0.418 42.471 42.059 -0.009 0.000 1.102 13 L HN 0.232 nan 8.230 nan 0.000 0.473 14 H N 1.797 120.893 119.070 0.043 0.000 2.505 14 H HA 0.526 5.070 4.556 -0.020 0.000 0.338 14 H C -0.797 174.575 175.328 0.074 0.000 1.057 14 H CA -0.455 55.629 56.048 0.060 0.000 1.202 14 H CB 1.264 31.054 29.762 0.046 0.000 1.466 14 H HN 0.315 nan 8.280 nan 0.000 0.499 15 L N 3.916 125.248 121.223 0.182 0.000 2.296 15 L HA 0.424 4.752 4.340 -0.020 0.000 0.286 15 L C -1.002 176.011 176.870 0.237 0.000 1.023 15 L CA -0.714 54.175 54.840 0.081 0.000 0.812 15 L CB 0.922 42.952 42.059 -0.048 0.000 1.223 15 L HN 0.472 nan 8.230 nan 0.000 0.421 16 F N 2.465 122.387 119.950 -0.046 0.000 2.557 16 F HA 0.837 5.351 4.527 -0.020 0.000 0.316 16 F C -0.096 175.701 175.800 -0.006 0.000 1.141 16 F CA -0.287 57.764 58.000 0.085 0.000 0.922 16 F CB 1.850 40.900 39.000 0.083 0.000 1.194 16 F HN 0.468 nan 8.300 nan 0.000 0.443 17 G N 4.751 113.258 108.800 -0.490 0.000 2.664 17 G HA2 0.704 4.652 3.960 -0.020 0.000 0.303 17 G HA3 0.704 4.652 3.960 -0.020 0.000 0.303 17 G C -1.902 172.838 174.900 -0.266 0.000 1.243 17 G CA -0.842 44.018 45.100 -0.399 0.000 0.826 17 G HN 0.935 nan 8.290 nan 0.000 0.498 18 R N -1.271 119.176 120.500 -0.088 0.000 2.712 18 R HA 0.551 4.878 4.340 -0.020 0.000 0.272 18 R C -2.066 174.180 176.300 -0.090 0.000 1.032 18 R CA -0.982 55.057 56.100 -0.102 0.000 0.874 18 R CB 0.818 31.057 30.300 -0.102 0.000 1.256 18 R HN 0.344 nan 8.270 nan 0.000 0.468 19 N N 1.082 119.711 118.700 -0.117 0.000 2.419 19 N HA 0.298 5.026 4.740 -0.020 0.000 0.277 19 N C -1.257 174.135 175.510 -0.197 0.000 1.006 19 N CA -0.659 52.311 53.050 -0.132 0.000 0.923 19 N CB 1.672 40.117 38.487 -0.069 0.000 1.140 19 N HN 0.604 nan 8.380 nan 0.000 0.488 20 M N 2.405 121.785 119.600 -0.367 0.000 2.063 20 M HA 0.296 4.764 4.480 -0.020 0.000 0.348 20 M C -1.305 174.891 176.300 -0.173 0.000 1.180 20 M CA -0.236 54.859 55.300 -0.341 0.000 1.059 20 M CB 0.323 32.533 32.600 -0.650 0.000 1.544 20 M HN 0.237 nan 8.290 nan 0.000 0.447 21 D N 8.290 128.623 120.400 -0.112 0.000 2.472 21 D HA 0.477 5.105 4.640 -0.020 0.000 0.234 21 D C -0.607 175.625 176.300 -0.113 0.000 1.088 21 D CA 0.154 54.106 54.000 -0.080 0.000 0.882 21 D CB 0.252 41.033 40.800 -0.032 0.000 1.037 21 D HN 0.732 nan 8.370 nan 0.000 0.520 22 I N -1.649 118.817 120.570 -0.173 0.000 2.994 22 I HA 0.377 4.534 4.170 -0.020 0.000 0.306 22 I C 0.762 176.724 176.117 -0.259 0.000 1.195 22 I CA -0.978 60.135 61.300 -0.312 0.000 1.001 22 I CB 2.497 40.060 38.000 -0.727 0.000 1.244 22 I HN -0.123 nan 8.210 nan 0.000 0.437 23 E N 2.367 122.467 120.200 -0.167 0.000 2.465 23 E HA 0.078 4.415 4.350 -0.020 0.000 0.191 23 E C -0.809 175.848 176.600 0.095 0.000 1.053 23 E CA 0.107 56.506 56.400 -0.001 0.000 0.869 23 E CB -0.061 29.696 29.700 0.095 0.000 0.977 23 E HN 0.758 nan 8.360 nan 0.000 0.483 24 Y N -1.935 118.394 120.300 0.048 0.000 2.715 24 Y HA 0.683 5.221 4.550 -0.021 0.000 0.331 24 Y C -0.459 175.508 175.900 0.112 0.000 1.197 24 Y CA -1.588 56.552 58.100 0.067 0.000 1.079 24 Y CB 0.820 39.324 38.460 0.072 0.000 1.298 24 Y HN -0.126 nan 8.280 nan 0.000 0.477 25 S N 0.424 116.313 115.700 0.315 0.000 2.549 25 S HA 0.576 5.034 4.470 -0.020 0.000 0.297 25 S C -0.790 174.064 174.600 0.425 0.000 1.115 25 S CA -0.683 57.643 58.200 0.210 0.000 1.059 25 S CB 0.236 63.466 63.200 0.049 0.000 1.046 25 S HN 0.816 nan 8.310 nan 0.000 0.506 26 F N 2.950 122.976 119.950 0.126 0.000 2.881 26 F HA 0.558 5.072 4.527 -0.021 0.000 0.343 26 F C 0.462 176.277 175.800 0.026 0.000 1.233 26 F CA -1.079 57.014 58.000 0.155 0.000 1.262 26 F CB -0.890 38.261 39.000 0.252 0.000 0.980 26 F HN 0.661 nan 8.300 nan 0.000 0.506 27 N N 2.479 121.053 118.700 -0.211 0.000 2.721 27 N HA -0.212 4.516 4.740 -0.020 0.000 0.249 27 N C -0.241 175.007 175.510 -0.438 0.000 1.072 27 N CA 1.107 53.996 53.050 -0.268 0.000 0.710 27 N CB -0.314 38.074 38.487 -0.166 0.000 0.993 27 N HN 0.845 nan 8.380 nan 0.000 0.547 28 Q N -0.248 119.077 119.800 -0.792 0.000 2.340 28 Q HA 0.465 4.792 4.340 -0.020 0.000 0.249 28 Q C -0.040 175.669 176.000 -0.485 0.000 0.957 28 Q CA -0.028 55.260 55.803 -0.858 0.000 0.882 28 Q CB 1.470 29.360 28.738 -1.412 0.000 1.235 28 Q HN 0.428 nan 8.270 nan 0.000 0.439 29 S N 0.800 116.307 115.700 -0.322 0.000 2.570 29 S HA 0.558 5.016 4.470 -0.020 0.000 0.270 29 S C -0.607 173.888 174.600 -0.174 0.000 1.149 29 S CA -0.971 57.128 58.200 -0.168 0.000 0.837 29 S CB 0.601 63.728 63.200 -0.121 0.000 1.124 29 S HN 0.473 nan 8.310 nan 0.000 0.465 30 I N 1.515 122.011 120.570 -0.122 0.000 2.533 30 I HA 0.325 4.483 4.170 -0.020 0.000 0.284 30 I C -0.301 175.830 176.117 0.023 0.000 1.109 30 I CA 0.220 61.444 61.300 -0.126 0.000 1.412 30 I CB 0.056 37.989 38.000 -0.112 0.000 1.396 30 I HN 0.546 nan 8.210 nan 0.000 0.543 31 I N 6.713 127.303 120.570 0.032 0.000 2.406 31 I HA 0.325 4.482 4.170 -0.020 0.000 0.290 31 I C -0.768 175.493 176.117 0.240 0.000 0.999 31 I CA -0.677 60.665 61.300 0.071 0.000 1.124 31 I CB 1.424 39.352 38.000 -0.120 0.000 1.289 31 I HN 0.361 nan 8.210 nan 0.000 0.441 32 F N 8.182 128.148 119.950 0.026 0.000 2.436 32 F HA 0.698 5.214 4.527 -0.019 0.000 0.340 32 F C -0.943 174.804 175.800 -0.088 0.000 1.113 32 F CA -0.682 57.328 58.000 0.018 0.000 1.022 32 F CB 0.901 39.939 39.000 0.062 0.000 1.128 32 F HN 0.192 nan 8.300 nan 0.000 0.466 33 I N 8.392 128.407 120.570 -0.925 0.000 2.418 33 I HA 0.379 4.537 4.170 -0.020 0.000 0.287 33 I C -2.326 173.097 176.117 -1.157 0.000 1.008 33 I CA -2.159 58.560 61.300 -0.967 0.000 1.104 33 I CB 2.054 39.755 38.000 -0.499 0.000 1.264 33 I HN 0.427 nan 8.210 nan 0.000 0.438 34 P HA 0.254 nan 4.420 nan 0.000 0.277 34 P C -0.685 176.515 177.300 -0.167 0.000 1.271 34 P CA -0.614 62.216 63.100 -0.450 0.000 0.795 34 P CB 0.642 32.256 31.700 -0.144 0.000 1.101 35 R N 0.076 120.552 120.500 -0.041 0.000 2.679 35 R HA 0.001 4.328 4.340 -0.020 0.000 0.268 35 R C 0.584 176.887 176.300 0.006 0.000 1.044 35 R CA 0.119 56.208 56.100 -0.018 0.000 1.105 35 R CB -0.722 29.580 30.300 0.004 0.000 0.989 35 R HN 0.577 nan 8.270 nan 0.000 0.447 36 N N 0.916 119.599 118.700 -0.028 0.000 2.696 36 N HA -0.249 4.478 4.740 -0.020 0.000 0.256 36 N C -1.684 173.845 175.510 0.031 0.000 1.031 36 N CA 0.519 53.553 53.050 -0.027 0.000 0.730 36 N CB -0.817 37.645 38.487 -0.042 0.000 0.894 36 N HN 0.487 nan 8.380 nan 0.000 0.544 37 F N 1.199 121.084 119.950 -0.108 0.000 2.427 37 F HA 0.426 4.941 4.527 -0.019 0.000 0.348 37 F C 0.442 176.193 175.800 -0.081 0.000 1.125 37 F CA -0.953 56.989 58.000 -0.096 0.000 0.989 37 F CB 0.931 39.856 39.000 -0.125 0.000 1.165 37 F HN 0.033 nan 8.300 nan 0.000 0.442 38 K N 6.005 126.136 120.400 -0.449 0.000 2.322 38 K HA 0.409 4.716 4.320 -0.020 0.000 0.283 38 K C -1.401 175.064 176.600 -0.226 0.000 1.042 38 K CA -0.274 55.854 56.287 -0.265 0.000 0.958 38 K CB 0.437 32.786 32.500 -0.252 0.000 0.984 38 K HN 0.703 nan 8.250 nan 0.000 0.473 39 C N 4.299 123.603 119.300 0.007 0.000 2.319 39 C HA 0.442 4.890 4.460 -0.020 0.000 0.323 39 C C -0.616 174.527 174.990 0.255 0.000 1.277 39 C CA -0.956 58.121 59.018 0.099 0.000 1.517 39 C CB 0.715 28.431 27.740 -0.041 0.000 2.206 39 C HN 0.493 nan 8.230 nan 0.000 0.486 40 V N 4.492 124.573 119.914 0.280 0.000 2.378 40 V HA 0.348 4.456 4.120 -0.020 0.000 0.288 40 V C 0.026 176.307 176.094 0.312 0.000 1.016 40 V CA -0.462 61.991 62.300 0.254 0.000 0.840 40 V CB 1.351 33.240 31.823 0.111 0.000 0.994 40 V HN 0.843 nan 8.190 nan 0.000 0.431 41 N N 4.693 123.477 118.700 0.139 0.000 2.442 41 N HA 0.128 4.855 4.740 -0.020 0.000 0.265 41 N C 1.015 176.503 175.510 -0.037 0.000 1.138 41 N CA -0.268 52.705 53.050 -0.128 0.000 0.956 41 N CB 1.246 39.487 38.487 -0.410 0.000 1.067 41 N HN 0.500 nan 8.380 nan 0.000 0.474 42 K N 1.725 122.118 120.400 -0.012 0.000 2.097 42 K HA -0.098 4.209 4.320 -0.020 0.000 0.205 42 K C 1.705 178.286 176.600 -0.032 0.000 1.050 42 K CA 0.693 56.979 56.287 -0.002 0.000 0.938 42 K CB -0.515 31.997 32.500 0.019 0.000 0.718 42 K HN 0.517 nan 8.250 nan 0.000 0.442 43 S N 2.422 118.080 115.700 -0.071 0.000 2.348 43 S HA -0.162 4.296 4.470 -0.020 0.000 0.221 43 S C 1.300 175.862 174.600 -0.062 0.000 1.033 43 S CA 1.893 60.045 58.200 -0.080 0.000 1.010 43 S CB -0.146 62.974 63.200 -0.133 0.000 0.891 43 S HN 0.532 nan 8.310 nan 0.000 0.442 44 N N -0.682 117.978 118.700 -0.067 0.000 2.200 44 N HA 0.267 4.995 4.740 -0.020 0.000 0.224 44 N C -0.009 175.490 175.510 -0.018 0.000 1.179 44 N CA -0.211 52.818 53.050 -0.036 0.000 0.877 44 N CB -0.088 38.383 38.487 -0.026 0.000 1.072 44 N HN 0.381 nan 8.380 nan 0.000 0.519 45 K N -0.589 119.801 120.400 -0.018 0.000 3.193 45 K HA -0.242 4.065 4.320 -0.020 0.000 0.294 45 K C -0.775 175.836 176.600 0.019 0.000 1.185 45 K CA 0.892 57.181 56.287 0.003 0.000 0.866 45 K CB -1.185 31.317 32.500 0.004 0.000 1.227 45 K HN 0.433 nan 8.250 nan 0.000 0.467 46 K N 1.450 121.861 120.400 0.018 0.000 2.270 46 K HA 0.184 4.491 4.320 -0.020 0.000 0.276 46 K C 0.044 176.704 176.600 0.099 0.000 1.023 46 K CA 0.126 56.441 56.287 0.047 0.000 0.955 46 K CB 0.763 33.289 32.500 0.044 0.000 0.975 46 K HN 0.115 nan 8.250 nan 0.000 0.471 47 E N 1.908 122.171 120.200 0.105 0.000 2.227 47 E HA 0.492 4.829 4.350 -0.020 0.000 0.268 47 E C -1.308 175.376 176.600 0.140 0.000 0.907 47 E CA -0.878 55.597 56.400 0.125 0.000 0.786 47 E CB 2.025 31.765 29.700 0.066 0.000 1.191 47 E HN 0.268 nan 8.360 nan 0.000 0.411 48 L N 1.443 122.754 121.223 0.147 0.000 2.562 48 L HA 0.359 4.687 4.340 -0.020 0.000 0.266 48 L C -1.532 175.367 176.870 0.049 0.000 0.949 48 L CA -0.172 54.734 54.840 0.111 0.000 0.879 48 L CB 2.111 44.277 42.059 0.179 0.000 1.278 48 L HN 0.471 nan 8.230 nan 0.000 0.404 49 T N 1.683 116.233 114.554 -0.006 0.000 2.770 49 T HA 0.370 4.708 4.350 -0.020 0.000 0.283 49 T C 0.025 174.680 174.700 -0.076 0.000 0.988 49 T CA -0.354 61.723 62.100 -0.039 0.000 0.957 49 T CB 1.089 69.917 68.868 -0.067 0.000 0.930 49 T HN 0.686 nan 8.240 nan 0.000 0.443 50 T N 0.913 115.437 114.554 -0.050 0.000 2.888 50 T HA 0.198 4.535 4.350 -0.020 0.000 0.301 50 T C 1.108 175.695 174.700 -0.189 0.000 1.001 50 T CA -0.541 61.493 62.100 -0.110 0.000 1.147 50 T CB 1.137 69.968 68.868 -0.062 0.000 0.931 50 T HN 0.639 nan 8.240 nan 0.000 0.541 51 K N 1.748 121.951 120.400 -0.329 0.000 2.211 51 K HA 0.076 4.384 4.320 -0.020 0.000 0.201 51 K C -0.529 175.691 176.600 -0.634 0.000 1.052 51 K CA 0.351 56.315 56.287 -0.539 0.000 0.973 51 K CB 0.257 32.290 32.500 -0.779 0.000 0.766 51 K HN 0.726 nan 8.250 nan 0.000 0.466 52 Y N -0.141 120.073 120.300 -0.144 0.000 2.524 52 Y HA 0.488 5.031 4.550 -0.012 0.000 0.344 52 Y C -0.147 175.680 175.900 -0.123 0.000 1.012 52 Y CA -1.592 56.438 58.100 -0.118 0.000 1.068 52 Y CB 1.463 39.847 38.460 -0.125 0.000 1.249 52 Y HN -0.071 nan 8.280 nan 0.000 0.468 53 A N 1.590 124.458 122.820 0.080 0.000 2.462 53 A HA 0.565 4.873 4.320 -0.020 0.000 0.243 53 A C -0.682 176.871 177.584 -0.052 0.000 1.076 53 A CA -0.265 51.752 52.037 -0.035 0.000 0.773 53 A CB -0.047 18.982 19.000 0.049 0.000 1.010 53 A HN 0.526 nan 8.150 nan 0.000 0.493 54 V N 2.766 122.582 119.914 -0.163 0.000 2.680 54 V HA 0.611 4.719 4.120 -0.020 0.000 0.309 54 V C -0.662 175.384 176.094 -0.080 0.000 1.052 54 V CA -0.529 61.669 62.300 -0.170 0.000 0.908 54 V CB 1.540 33.182 31.823 -0.303 0.000 1.001 54 V HN 0.853 nan 8.190 nan 0.000 0.431 55 L N 3.596 124.798 121.223 -0.036 0.000 2.470 55 L HA 1.002 5.330 4.340 -0.020 0.000 0.268 55 L C -0.179 176.662 176.870 -0.048 0.000 0.964 55 L CA 0.555 55.434 54.840 0.065 0.000 0.839 55 L CB 1.678 43.834 42.059 0.163 0.000 1.276 55 L HN 0.873 nan 8.230 nan 0.000 0.403 56 G N 3.451 112.219 108.800 -0.053 0.000 2.430 56 G HA2 0.426 4.374 3.960 -0.020 0.000 0.300 56 G HA3 0.426 4.374 3.960 -0.020 0.000 0.300 56 G C -1.902 172.956 174.900 -0.069 0.000 1.330 56 G CA -0.854 44.144 45.100 -0.169 0.000 0.813 56 G HN 0.659 nan 8.290 nan 0.000 0.487 57 M N 0.675 120.274 119.600 -0.003 0.000 2.216 57 M HA 0.722 5.190 4.480 -0.020 0.000 0.356 57 M C 0.496 176.916 176.300 0.200 0.000 1.205 57 M CA 0.924 56.228 55.300 0.008 0.000 1.122 57 M CB 0.960 33.575 32.600 0.025 0.000 1.571 57 M HN 1.563 nan 8.290 nan 0.000 0.464 58 G N 1.252 110.039 108.800 -0.023 0.000 2.364 58 G HA2 0.477 4.424 3.960 -0.020 0.000 0.286 58 G HA3 0.477 4.424 3.960 -0.020 0.000 0.286 58 G C -1.509 173.312 174.900 -0.132 0.000 1.241 58 G CA -0.129 44.957 45.100 -0.024 0.000 0.887 58 G HN 0.791 nan 8.290 nan 0.000 0.484 59 T N -1.049 113.451 114.554 -0.091 0.000 2.841 59 T HA 0.700 5.038 4.350 -0.020 0.000 0.296 59 T C -1.550 173.095 174.700 -0.091 0.000 1.166 59 T CA -0.540 61.500 62.100 -0.101 0.000 1.007 59 T CB 1.441 70.308 68.868 -0.001 0.000 1.253 59 T HN 0.642 nan 8.240 nan 0.000 0.511 60 I N 2.374 122.865 120.570 -0.132 0.000 2.466 60 I HA 0.492 4.649 4.170 -0.020 0.000 0.289 60 I C -1.325 174.714 176.117 -0.130 0.000 1.026 60 I CA -0.710 60.544 61.300 -0.076 0.000 1.078 60 I CB 1.691 39.630 38.000 -0.102 0.000 1.249 60 I HN 0.471 nan 8.210 nan 0.000 0.429 61 F N 4.304 124.281 119.950 0.045 0.000 2.449 61 F HA 0.322 4.836 4.527 -0.021 0.000 0.342 61 F C 0.284 176.118 175.800 0.057 0.000 1.127 61 F CA -0.488 57.532 58.000 0.033 0.000 0.975 61 F CB 1.061 40.064 39.000 0.005 0.000 1.146 61 F HN 0.503 nan 8.300 nan 0.000 0.444 62 D N 3.622 124.138 120.400 0.193 0.000 2.697 62 D HA -0.243 4.385 4.640 -0.020 0.000 0.235 62 D C -0.023 176.367 176.300 0.150 0.000 1.167 62 D CA 1.325 55.410 54.000 0.141 0.000 0.656 62 D CB -0.747 40.133 40.800 0.134 0.000 1.025 62 D HN 0.721 nan 8.370 nan 0.000 0.419 63 D N -2.421 118.049 120.400 0.116 0.000 3.059 63 D HA -0.283 4.345 4.640 -0.020 0.000 0.213 63 D C -0.055 176.348 176.300 0.172 0.000 1.144 63 D CA 0.968 55.037 54.000 0.115 0.000 0.975 63 D CB -1.652 39.212 40.800 0.108 0.000 1.125 63 D HN 0.656 nan 8.370 nan 0.000 0.412 64 Y N 0.764 121.121 120.300 0.095 0.000 2.335 64 Y HA 0.437 4.975 4.550 -0.021 0.000 0.339 64 Y C -2.214 173.748 175.900 0.103 0.000 0.987 64 Y CA -2.106 56.067 58.100 0.122 0.000 1.140 64 Y CB 1.560 40.097 38.460 0.129 0.000 1.173 64 Y HN -0.211 nan 8.280 nan 0.000 0.486 65 P HA 0.143 nan 4.420 nan 0.000 0.286 65 P C -0.832 176.459 177.300 -0.016 0.000 1.269 65 P CA -0.300 62.698 63.100 -0.171 0.000 0.787 65 P CB 1.684 33.226 31.700 -0.263 0.000 0.920 66 T N 3.210 117.762 114.554 -0.004 0.000 2.861 66 T HA 0.659 4.997 4.350 -0.020 0.000 0.287 66 T C -1.322 173.377 174.700 -0.001 0.000 1.003 66 T CA -0.476 61.746 62.100 0.203 0.000 0.977 66 T CB 0.153 69.262 68.868 0.402 0.000 0.996 66 T HN 0.041 nan 8.240 nan 0.000 0.448 67 F N 2.377 122.501 119.950 0.290 0.000 2.492 67 F HA 0.668 5.182 4.527 -0.021 0.000 0.327 67 F C 1.120 177.121 175.800 0.336 0.000 1.079 67 F CA -0.858 57.307 58.000 0.275 0.000 0.967 67 F CB 1.807 40.937 39.000 0.217 0.000 1.169 67 F HN 0.728 nan 8.300 nan 0.000 0.472 68 A N 0.997 124.139 122.820 0.538 0.000 1.956 68 A HA 0.193 4.501 4.320 -0.020 0.000 0.212 68 A C -0.141 177.720 177.584 0.461 0.000 1.188 68 A CA 0.857 53.164 52.037 0.451 0.000 0.675 68 A CB -0.171 19.117 19.000 0.480 0.000 0.845 68 A HN 0.734 nan 8.150 nan 0.000 0.455 69 D N -3.407 117.300 120.400 0.513 0.000 2.685 69 D HA 0.491 5.119 4.640 -0.020 0.000 0.236 69 D C -0.360 176.203 176.300 0.438 0.000 1.233 69 D CA 0.371 54.642 54.000 0.452 0.000 0.760 69 D CB 0.875 41.912 40.800 0.395 0.000 1.410 69 D HN 0.602 nan 8.370 nan 0.000 0.439 70 G N -0.675 108.326 108.800 0.335 0.000 2.430 70 G HA2 0.541 4.489 3.960 -0.020 0.000 0.300 70 G HA3 0.541 4.489 3.960 -0.020 0.000 0.300 70 G C -1.281 173.722 174.900 0.172 0.000 1.330 70 G CA -0.564 44.664 45.100 0.213 0.000 0.813 70 G HN 0.831 nan 8.290 nan 0.000 0.487 71 M N -0.214 119.441 119.600 0.092 0.000 2.618 71 M HA 0.713 5.181 4.480 -0.020 0.000 0.281 71 M C -1.347 174.939 176.300 -0.024 0.000 1.267 71 M CA -0.960 54.379 55.300 0.066 0.000 0.845 71 M CB 2.412 35.093 32.600 0.136 0.000 1.732 71 M HN 0.740 nan 8.290 nan 0.000 0.461 72 N N -0.024 118.649 118.700 -0.045 0.000 2.671 72 N HA 0.291 5.019 4.740 -0.020 0.000 0.303 72 N C 0.099 175.581 175.510 -0.046 0.000 1.277 72 N CA -0.095 52.919 53.050 -0.059 0.000 0.933 72 N CB 0.345 38.778 38.487 -0.090 0.000 1.190 72 N HN 0.852 nan 8.380 nan 0.000 0.600 73 E N -1.098 119.077 120.200 -0.041 0.000 2.274 73 E HA -0.071 4.266 4.350 -0.020 0.000 0.194 73 E C 0.454 176.996 176.600 -0.096 0.000 0.996 73 E CA 0.705 57.090 56.400 -0.026 0.000 0.840 73 E CB -0.103 29.616 29.700 0.032 0.000 0.772 73 E HN 0.321 nan 8.360 nan 0.000 0.491 74 K N 0.194 120.463 120.400 -0.219 0.000 2.444 74 K HA 0.108 4.416 4.320 -0.020 0.000 0.193 74 K C 1.105 177.603 176.600 -0.170 0.000 1.024 74 K CA 0.713 56.845 56.287 -0.258 0.000 1.077 74 K CB 0.727 32.926 32.500 -0.501 0.000 0.833 74 K HN 0.383 nan 8.250 nan 0.000 0.517 75 G N 1.440 110.167 108.800 -0.122 0.000 2.131 75 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.223 75 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.223 75 G C -0.393 174.449 174.900 -0.097 0.000 0.990 75 G CA -0.091 44.962 45.100 -0.078 0.000 0.671 75 G HN 0.240 nan 8.290 nan 0.000 0.521 76 L N 1.519 122.669 121.223 -0.121 0.000 2.292 76 L HA 0.787 5.115 4.340 -0.020 0.000 0.284 76 L C 0.677 177.503 176.870 -0.073 0.000 1.065 76 L CA 0.326 55.090 54.840 -0.127 0.000 0.806 76 L CB 1.239 43.214 42.059 -0.139 0.000 1.175 76 L HN 0.420 nan 8.230 nan 0.000 0.431 77 G N 3.355 112.093 108.800 -0.104 0.000 2.482 77 G HA2 0.594 4.542 3.960 -0.020 0.000 0.317 77 G HA3 0.594 4.542 3.960 -0.020 0.000 0.317 77 G C -1.807 173.103 174.900 0.016 0.000 1.241 77 G CA -0.439 44.692 45.100 0.051 0.000 0.967 77 G HN 0.803 nan 8.290 nan 0.000 0.482 78 C N 1.150 120.654 119.300 0.341 0.000 2.686 78 C HA 0.884 5.332 4.460 -0.020 0.000 0.318 78 C C -0.148 175.178 174.990 0.560 0.000 1.160 78 C CA -0.006 59.243 59.018 0.385 0.000 1.396 78 C CB 0.424 28.288 27.740 0.206 0.000 1.924 78 C HN 1.234 nan 8.230 nan 0.000 0.471 79 A N 3.347 126.531 122.820 0.606 0.000 2.374 79 A HA 0.834 5.142 4.320 -0.020 0.000 0.305 79 A C -0.172 177.645 177.584 0.389 0.000 1.053 79 A CA 0.001 52.295 52.037 0.428 0.000 0.726 79 A CB 1.194 20.326 19.000 0.221 0.000 1.229 79 A HN 1.641 nan 8.150 nan 0.000 0.431 80 G N 1.562 110.553 108.800 0.319 0.000 2.428 80 G HA2 0.546 4.493 3.960 -0.020 0.000 0.320 80 G HA3 0.546 4.493 3.960 -0.020 0.000 0.320 80 G C -0.835 173.999 174.900 -0.111 0.000 1.098 80 G CA -0.157 44.955 45.100 0.020 0.000 0.984 80 G HN 0.483 nan 8.290 nan 0.000 0.444 81 L N 1.542 122.605 121.223 -0.266 0.000 2.334 81 L HA 0.421 4.749 4.340 -0.020 0.000 0.270 81 L C 0.405 177.293 176.870 0.030 0.000 1.018 81 L CA -1.103 53.666 54.840 -0.119 0.000 0.811 81 L CB 1.614 43.585 42.059 -0.146 0.000 1.271 81 L HN 0.462 nan 8.230 nan 0.000 0.443 82 N N 0.695 119.467 118.700 0.120 0.000 2.492 82 N HA 0.132 4.859 4.740 -0.020 0.000 0.260 82 N C -1.144 174.552 175.510 0.311 0.000 1.215 82 N CA 0.475 53.624 53.050 0.166 0.000 0.923 82 N CB 0.272 38.823 38.487 0.107 0.000 1.092 82 N HN 0.408 nan 8.380 nan 0.000 0.448 83 F N 5.801 125.743 119.950 -0.014 0.000 2.708 83 F HA 0.440 4.955 4.527 -0.020 0.000 0.344 83 F C -2.015 173.727 175.800 -0.096 0.000 1.447 83 F CA -2.066 55.842 58.000 -0.153 0.000 1.140 83 F CB 0.938 39.785 39.000 -0.255 0.000 1.657 83 F HN 0.513 nan 8.300 nan 0.000 0.598 84 P HA -0.246 nan 4.420 nan 0.000 0.212 84 P C 1.657 178.791 177.300 -0.276 0.000 1.174 84 P CA 2.802 65.802 63.100 -0.165 0.000 0.934 84 P CB 0.204 31.823 31.700 -0.135 0.000 0.791 85 V N -6.552 113.106 119.914 -0.426 0.000 3.212 85 V HA 0.111 4.218 4.120 -0.020 0.000 0.244 85 V C 1.794 177.514 176.094 -0.623 0.000 1.151 85 V CA 0.621 62.612 62.300 -0.514 0.000 1.119 85 V CB -1.629 29.833 31.823 -0.602 0.000 0.838 85 V HN -0.029 nan 8.190 nan 0.000 0.470 86 Y N 0.855 120.794 120.300 -0.602 0.000 2.529 86 Y HA 0.427 4.965 4.550 -0.021 0.000 0.290 86 Y C 1.388 177.046 175.900 -0.404 0.000 1.177 86 Y CA 0.229 58.021 58.100 -0.513 0.000 1.305 86 Y CB 0.156 38.284 38.460 -0.555 0.000 1.047 86 Y HN 0.141 nan 8.280 nan 0.000 0.522 87 V N 0.139 119.837 119.914 -0.360 0.000 2.881 87 V HA 0.351 4.459 4.120 -0.020 0.000 0.303 87 V C 0.057 175.993 176.094 -0.263 0.000 1.070 87 V CA 0.091 62.295 62.300 -0.160 0.000 1.074 87 V CB 1.618 33.349 31.823 -0.154 0.000 1.012 87 V HN 0.132 nan 8.190 nan 0.000 0.482 88 S N 4.301 119.807 115.700 -0.322 0.000 2.680 88 S HA 0.560 5.018 4.470 -0.020 0.000 0.262 88 S C -1.555 172.907 174.600 -0.230 0.000 1.138 88 S CA -0.559 57.494 58.200 -0.245 0.000 1.072 88 S CB 0.374 63.525 63.200 -0.081 0.000 1.097 88 S HN 0.563 nan 8.310 nan 0.000 0.468 89 Y N 2.221 122.555 120.300 0.056 0.000 2.387 89 Y HA 0.551 5.089 4.550 -0.020 0.000 0.330 89 Y C 0.968 176.885 175.900 0.029 0.000 1.133 89 Y CA -1.048 57.081 58.100 0.048 0.000 1.152 89 Y CB 1.378 39.874 38.460 0.059 0.000 1.215 89 Y HN 0.638 nan 8.280 nan 0.000 0.466 90 S N 2.754 118.565 115.700 0.185 0.000 2.545 90 S HA 0.166 4.624 4.470 -0.020 0.000 0.275 90 S C 0.935 175.590 174.600 0.092 0.000 1.299 90 S CA -0.922 57.339 58.200 0.102 0.000 1.048 90 S CB 1.109 64.347 63.200 0.064 0.000 0.938 90 S HN 0.779 nan 8.310 nan 0.000 0.496 91 K N 1.385 121.824 120.400 0.066 0.000 2.217 91 K HA -0.051 4.257 4.320 -0.020 0.000 0.202 91 K C 0.488 177.106 176.600 0.030 0.000 1.051 91 K CA 0.856 57.172 56.287 0.049 0.000 0.952 91 K CB -0.393 32.130 32.500 0.038 0.000 0.736 91 K HN 0.856 nan 8.250 nan 0.000 0.453 92 E N 1.420 121.636 120.200 0.025 0.000 2.378 92 E HA 0.255 4.593 4.350 -0.020 0.000 0.265 92 E C -1.338 175.269 176.600 0.011 0.000 0.932 92 E CA -0.787 55.622 56.400 0.014 0.000 0.795 92 E CB 0.768 30.474 29.700 0.011 0.000 1.296 92 E HN -0.137 nan 8.360 nan 0.000 0.438 93 D N 0.419 120.821 120.400 0.003 0.000 2.400 93 D HA 0.261 4.889 4.640 -0.020 0.000 0.238 93 D C -0.243 176.058 176.300 0.001 0.000 1.157 93 D CA 0.371 54.369 54.000 -0.003 0.000 0.889 93 D CB 0.409 41.205 40.800 -0.007 0.000 1.199 93 D HN 0.303 nan 8.370 nan 0.000 0.436 94 I N 1.130 121.699 120.570 -0.002 0.000 2.406 94 I HA 0.137 4.295 4.170 -0.020 0.000 0.290 94 I C 0.554 176.672 176.117 0.000 0.000 0.999 94 I CA -0.771 60.530 61.300 0.002 0.000 1.124 94 I CB 1.493 39.496 38.000 0.004 0.000 1.289 94 I HN 0.272 nan 8.210 nan 0.000 0.441 95 E N 4.172 124.374 120.200 0.003 0.000 2.442 95 E HA 0.209 4.547 4.350 -0.020 0.000 0.262 95 E C 1.156 177.759 176.600 0.005 0.000 1.004 95 E CA 1.290 57.693 56.400 0.004 0.000 0.928 95 E CB 0.541 30.244 29.700 0.005 0.000 0.937 95 E HN 0.847 nan 8.360 nan 0.000 0.446 96 G N 4.258 113.063 108.800 0.007 0.000 2.579 96 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.222 96 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.222 96 G C -0.038 174.869 174.900 0.011 0.000 1.201 96 G CA 0.208 45.314 45.100 0.010 0.000 0.710 96 G HN 0.510 nan 8.290 nan 0.000 0.516 97 K N 1.838 122.241 120.400 0.005 0.000 2.295 97 K HA 0.387 4.695 4.320 -0.020 0.000 0.270 97 K C 0.055 176.650 176.600 -0.008 0.000 1.011 97 K CA 0.249 56.536 56.287 -0.001 0.000 0.953 97 K CB 0.523 33.017 32.500 -0.009 0.000 0.956 97 K HN 0.262 nan 8.250 nan 0.000 0.477 98 T N 3.471 118.019 114.554 -0.010 0.000 2.978 98 T HA 0.081 4.418 4.350 -0.020 0.000 0.278 98 T C 0.249 174.878 174.700 -0.118 0.000 0.945 98 T CA -0.359 61.724 62.100 -0.028 0.000 1.070 98 T CB -0.416 68.471 68.868 0.031 0.000 0.948 98 T HN 0.231 nan 8.240 nan 0.000 0.617 99 N N 3.638 122.279 118.700 -0.099 0.000 2.470 99 N HA 0.260 4.988 4.740 -0.020 0.000 0.268 99 N C -0.387 175.001 175.510 -0.203 0.000 1.136 99 N CA 0.028 53.003 53.050 -0.124 0.000 0.961 99 N CB 1.084 39.529 38.487 -0.069 0.000 1.067 99 N HN 0.520 nan 8.380 nan 0.000 0.468 100 I N 3.572 123.991 120.570 -0.253 0.000 2.418 100 I HA 0.295 4.452 4.170 -0.020 0.000 0.287 100 I C -2.335 173.638 176.117 -0.239 0.000 1.008 100 I CA -2.253 58.849 61.300 -0.328 0.000 1.104 100 I CB 2.280 39.978 38.000 -0.503 0.000 1.264 100 I HN 0.151 nan 8.210 nan 0.000 0.438 101 P HA 0.065 nan 4.420 nan 0.000 0.271 101 P C 1.047 178.138 177.300 -0.350 0.000 1.216 101 P CA -0.234 62.673 63.100 -0.322 0.000 0.776 101 P CB 0.877 32.271 31.700 -0.511 0.000 0.881 102 V N 3.123 122.898 119.914 -0.232 0.000 2.252 102 V HA -0.305 3.802 4.120 -0.020 0.000 0.249 102 V C 2.072 178.227 176.094 0.102 0.000 1.056 102 V CA 2.385 64.620 62.300 -0.107 0.000 1.022 102 V CB -1.903 29.724 31.823 -0.326 0.000 0.641 102 V HN 0.653 nan 8.190 nan 0.000 0.445 103 Y N 0.929 121.299 120.300 0.117 0.000 2.403 103 Y HA -0.107 4.430 4.550 -0.021 0.000 0.291 103 Y C 1.982 178.050 175.900 0.281 0.000 1.143 103 Y CA 1.727 59.944 58.100 0.196 0.000 1.257 103 Y CB -0.780 37.748 38.460 0.113 0.000 0.984 103 Y HN 0.323 nan 8.280 nan 0.000 0.550 104 N N -0.689 117.788 118.700 -0.372 0.000 2.254 104 N HA -0.013 4.715 4.740 -0.020 0.000 0.190 104 N C 1.131 176.674 175.510 0.054 0.000 1.107 104 N CA -0.026 52.944 53.050 -0.133 0.000 0.869 104 N CB -0.507 37.729 38.487 -0.417 0.000 0.983 104 N HN 0.347 nan 8.380 nan 0.000 0.487 105 F N 0.847 120.716 119.950 -0.135 0.000 2.095 105 F HA -0.098 4.418 4.527 -0.018 0.000 0.298 105 F C 1.813 177.559 175.800 -0.089 0.000 1.104 105 F CA 1.245 59.095 58.000 -0.250 0.000 1.232 105 F CB -0.269 38.285 39.000 -0.743 0.000 0.987 105 F HN 0.091 nan 8.300 nan 0.000 0.475 106 L N -0.532 120.721 121.223 0.051 0.000 2.017 106 L HA -0.209 4.118 4.340 -0.020 0.000 0.208 106 L C 2.373 179.251 176.870 0.014 0.000 1.073 106 L CA 1.340 56.227 54.840 0.077 0.000 0.745 106 L CB -0.582 41.716 42.059 0.398 0.000 0.894 106 L HN 0.311 nan 8.230 nan 0.000 0.432 107 L N -1.049 120.253 121.223 0.131 0.000 2.046 107 L HA -0.243 4.085 4.340 -0.020 0.000 0.208 107 L C 2.106 178.982 176.870 0.011 0.000 1.077 107 L CA 1.882 56.768 54.840 0.076 0.000 0.747 107 L CB -0.805 41.401 42.059 0.245 0.000 0.896 107 L HN 0.474 nan 8.230 nan 0.000 0.432 108 W N -0.754 120.450 121.300 -0.159 0.000 2.342 108 W HA -0.203 4.446 4.660 -0.019 0.000 0.297 108 W C 2.176 178.581 176.519 -0.191 0.000 1.213 108 W CA 2.289 59.520 57.345 -0.191 0.000 1.251 108 W CB -0.257 29.079 29.460 -0.208 0.000 1.136 108 W HN -0.011 nan 8.180 nan 0.000 0.526 109 V N 1.030 120.842 119.914 -0.171 0.000 2.307 109 V HA -0.306 3.801 4.120 -0.020 0.000 0.245 109 V C 2.260 178.270 176.094 -0.141 0.000 1.045 109 V CA 2.022 64.208 62.300 -0.190 0.000 1.024 109 V CB -0.950 30.716 31.823 -0.262 0.000 0.651 109 V HN 0.225 nan 8.190 nan 0.000 0.449 110 L N -0.137 120.988 121.223 -0.164 0.000 2.179 110 L HA -0.014 4.314 4.340 -0.020 0.000 0.208 110 L C 2.611 179.398 176.870 -0.140 0.000 1.096 110 L CA 1.257 56.010 54.840 -0.145 0.000 0.779 110 L CB -0.661 41.285 42.059 -0.187 0.000 0.922 110 L HN 0.348 nan 8.230 nan 0.000 0.443 111 A N -0.132 122.563 122.820 -0.208 0.000 1.970 111 A HA -0.092 4.215 4.320 -0.020 0.000 0.216 111 A C 1.958 179.352 177.584 -0.317 0.000 1.170 111 A CA 1.151 53.065 52.037 -0.205 0.000 0.645 111 A CB -0.223 18.661 19.000 -0.193 0.000 0.816 111 A HN 0.394 nan 8.150 nan 0.000 0.447 112 N N -1.468 116.854 118.700 -0.630 0.000 2.415 112 N HA 0.180 4.908 4.740 -0.020 0.000 0.174 112 N C -0.676 174.266 175.510 -0.946 0.000 1.048 112 N CA 0.504 52.915 53.050 -1.065 0.000 0.895 112 N CB 0.300 37.666 38.487 -1.869 0.000 1.036 112 N HN 0.409 nan 8.380 nan 0.000 0.449 113 F N -0.384 119.512 119.950 -0.090 0.000 2.579 113 F HA 0.327 4.844 4.527 -0.016 0.000 0.324 113 F C 1.375 177.100 175.800 -0.126 0.000 1.058 113 F CA -1.026 56.934 58.000 -0.067 0.000 0.944 113 F CB 1.542 40.402 39.000 -0.234 0.000 1.245 113 F HN -0.201 nan 8.300 nan 0.000 0.477 114 S N -1.165 114.535 115.700 0.000 0.000 2.539 114 S HA 0.244 4.701 4.470 -0.020 0.000 0.226 114 S C 0.271 174.770 174.600 -0.170 0.000 1.054 114 S CA 0.445 58.476 58.200 -0.281 0.000 0.910 114 S CB -0.143 62.864 63.200 -0.322 0.000 0.818 114 S HN 0.630 nan 8.310 nan 0.000 0.490 115 S N -0.116 115.530 115.700 -0.091 0.000 2.632 115 S HA 0.661 5.119 4.470 -0.020 0.000 0.289 115 S C 0.751 175.280 174.600 -0.118 0.000 1.115 115 S CA -0.453 57.683 58.200 -0.108 0.000 0.889 115 S CB 1.372 64.518 63.200 -0.090 0.000 1.116 115 S HN -0.037 nan 8.310 nan 0.000 0.486 116 V N 1.481 121.316 119.914 -0.131 0.000 2.332 116 V HA -0.138 3.970 4.120 -0.020 0.000 0.248 116 V C 2.681 178.696 176.094 -0.131 0.000 1.055 116 V CA 2.151 64.370 62.300 -0.135 0.000 1.038 116 V CB -0.898 30.849 31.823 -0.127 0.000 0.651 116 V HN 0.880 nan 8.190 nan 0.000 0.450 117 E N -0.179 119.957 120.200 -0.107 0.000 2.085 117 E HA -0.264 4.073 4.350 -0.020 0.000 0.194 117 E C 2.209 178.736 176.600 -0.121 0.000 0.994 117 E CA 1.493 57.837 56.400 -0.093 0.000 0.801 117 E CB -0.213 29.448 29.700 -0.065 0.000 0.743 117 E HN 0.727 nan 8.360 nan 0.000 0.453 118 E N 0.214 120.337 120.200 -0.128 0.000 2.110 118 E HA -0.142 4.196 4.350 -0.020 0.000 0.193 118 E C 2.070 178.402 176.600 -0.447 0.000 0.988 118 E CA 1.179 57.486 56.400 -0.156 0.000 0.804 118 E CB 0.232 29.925 29.700 -0.011 0.000 0.745 118 E HN 0.021 nan 8.360 nan 0.000 0.458 119 V N 0.935 120.542 119.914 -0.511 0.000 2.358 119 V HA -0.222 3.886 4.120 -0.020 0.000 0.246 119 V C 2.243 178.125 176.094 -0.353 0.000 1.047 119 V CA 1.699 63.589 62.300 -0.683 0.000 1.035 119 V CB -0.467 31.110 31.823 -0.409 0.000 0.658 119 V HN 0.193 nan 8.190 nan 0.000 0.452 120 K N -0.062 120.214 120.400 -0.206 0.000 2.044 120 K HA -0.297 4.011 4.320 -0.020 0.000 0.210 120 K C 2.283 178.824 176.600 -0.099 0.000 1.049 120 K CA 2.181 58.400 56.287 -0.114 0.000 0.927 120 K CB -0.175 32.274 32.500 -0.085 0.000 0.713 120 K HN 0.400 nan 8.250 nan 0.000 0.443 121 E N 0.427 120.556 120.200 -0.118 0.000 2.047 121 E HA -0.119 4.219 4.350 -0.020 0.000 0.191 121 E C 1.667 178.238 176.600 -0.049 0.000 0.987 121 E CA 1.536 57.893 56.400 -0.071 0.000 0.799 121 E CB -0.162 29.503 29.700 -0.058 0.000 0.752 121 E HN 0.314 nan 8.360 nan 0.000 0.449 122 A N 0.139 122.897 122.820 -0.104 0.000 2.015 122 A HA -0.068 4.240 4.320 -0.020 0.000 0.219 122 A C 2.140 179.791 177.584 0.112 0.000 1.163 122 A CA 0.980 53.030 52.037 0.022 0.000 0.646 122 A CB -0.517 18.449 19.000 -0.056 0.000 0.806 122 A HN 0.335 nan 8.150 nan 0.000 0.448 123 L N -1.029 120.224 121.223 0.050 0.000 2.552 123 L HA -0.057 4.271 4.340 -0.020 0.000 0.227 123 L C 2.181 179.069 176.870 0.029 0.000 1.146 123 L CA 0.579 55.464 54.840 0.076 0.000 0.858 123 L CB -0.193 41.911 42.059 0.075 0.000 0.969 123 L HN 0.368 nan 8.230 nan 0.000 0.451 124 K N 0.102 120.510 120.400 0.014 0.000 2.097 124 K HA -0.145 4.162 4.320 -0.020 0.000 0.205 124 K C 1.009 177.616 176.600 0.011 0.000 1.050 124 K CA 1.097 57.386 56.287 0.004 0.000 0.938 124 K CB -0.058 32.442 32.500 0.000 0.000 0.718 124 K HN 0.083 nan 8.250 nan 0.000 0.442 125 N N 0.199 118.915 118.700 0.026 0.000 2.546 125 N HA 0.168 4.895 4.740 -0.020 0.000 0.286 125 N C -1.602 173.919 175.510 0.018 0.000 1.259 125 N CA -0.284 52.780 53.050 0.024 0.000 0.939 125 N CB 0.633 39.139 38.487 0.033 0.000 1.243 125 N HN 0.113 nan 8.380 nan 0.000 0.511 126 A N 0.513 123.335 122.820 0.002 0.000 2.354 126 A HA 0.744 5.052 4.320 -0.020 0.000 0.321 126 A C -0.758 176.796 177.584 -0.050 0.000 1.125 126 A CA -0.731 51.281 52.037 -0.041 0.000 0.799 126 A CB 1.081 20.049 19.000 -0.053 0.000 1.293 126 A HN 0.466 nan 8.150 nan 0.000 0.452 127 N N 0.058 118.708 118.700 -0.084 0.000 2.371 127 N HA 0.444 5.172 4.740 -0.020 0.000 0.280 127 N C -1.568 173.896 175.510 -0.077 0.000 1.084 127 N CA -0.531 52.487 53.050 -0.054 0.000 0.892 127 N CB 1.107 39.579 38.487 -0.026 0.000 1.653 127 N HN 0.396 nan 8.380 nan 0.000 0.480 128 I N 2.855 123.413 120.570 -0.020 0.000 2.304 128 I HA 0.337 4.494 4.170 -0.020 0.000 0.291 128 I C -0.006 176.145 176.117 0.055 0.000 1.018 128 I CA -0.878 60.420 61.300 -0.004 0.000 1.260 128 I CB 0.585 38.651 38.000 0.110 0.000 1.390 128 I HN 0.357 nan 8.210 nan 0.000 0.475 129 V N 6.337 126.228 119.914 -0.039 0.000 2.427 129 V HA 0.281 4.389 4.120 -0.020 0.000 0.286 129 V C 0.328 176.379 176.094 -0.073 0.000 1.034 129 V CA -0.478 61.812 62.300 -0.018 0.000 0.893 129 V CB 1.787 33.593 31.823 -0.029 0.000 0.982 129 V HN 0.701 nan 8.190 nan 0.000 0.452 130 D N 6.695 127.085 120.400 -0.017 0.000 2.600 130 D HA 0.203 4.830 4.640 -0.020 0.000 0.226 130 D C -0.256 176.038 176.300 -0.009 0.000 1.119 130 D CA 0.253 54.223 54.000 -0.049 0.000 1.051 130 D CB -0.227 40.617 40.800 0.073 0.000 1.106 130 D HN 0.496 nan 8.370 nan 0.000 0.491 131 I N 4.251 124.822 120.570 0.001 0.000 2.389 131 I HA 0.250 4.408 4.170 -0.020 0.000 0.288 131 I C -2.051 174.143 176.117 0.128 0.000 0.999 131 I CA -2.091 59.239 61.300 0.050 0.000 1.129 131 I CB 2.330 40.364 38.000 0.056 0.000 1.288 131 I HN 0.035 nan 8.210 nan 0.000 0.444 132 P HA 0.062 nan 4.420 nan 0.000 0.274 132 P C 0.871 177.990 177.300 -0.302 0.000 1.231 132 P CA -0.282 62.776 63.100 -0.070 0.000 0.790 132 P CB 1.651 33.282 31.700 -0.115 0.000 0.951 133 I N 0.106 120.251 120.570 -0.709 0.000 2.226 133 I HA -0.121 4.036 4.170 -0.020 0.000 0.245 133 I C 0.789 176.519 176.117 -0.644 0.000 1.100 133 I CA 1.986 62.554 61.300 -1.219 0.000 1.374 133 I CB -0.116 37.203 38.000 -1.136 0.000 1.057 133 I HN 0.332 nan 8.210 nan 0.000 0.413 134 S N -1.089 114.314 115.700 -0.496 0.000 2.595 134 S HA 0.278 4.736 4.470 -0.020 0.000 0.281 134 S C 0.553 175.006 174.600 -0.245 0.000 1.117 134 S CA -0.596 57.405 58.200 -0.332 0.000 0.873 134 S CB 1.780 64.775 63.200 -0.341 0.000 1.108 134 S HN 0.132 nan 8.310 nan 0.000 0.477 135 E N 1.616 121.722 120.200 -0.157 0.000 2.097 135 E HA -0.083 4.254 4.350 -0.020 0.000 0.196 135 E C 0.786 177.324 176.600 -0.104 0.000 1.000 135 E CA 1.515 57.849 56.400 -0.109 0.000 0.804 135 E CB 0.011 29.668 29.700 -0.073 0.000 0.740 135 E HN 0.521 nan 8.360 nan 0.000 0.454 136 N N 0.009 118.643 118.700 -0.111 0.000 2.279 136 N HA 0.069 4.797 4.740 -0.020 0.000 0.226 136 N C -0.770 174.664 175.510 -0.125 0.000 1.126 136 N CA -0.002 52.993 53.050 -0.092 0.000 0.846 136 N CB 0.668 39.121 38.487 -0.056 0.000 1.050 136 N HN 0.039 nan 8.380 nan 0.000 0.502 137 I N 2.068 122.517 120.570 -0.202 0.000 2.557 137 I HA 0.360 4.518 4.170 -0.020 0.000 0.277 137 I C -2.516 173.490 176.117 -0.185 0.000 1.106 137 I CA -2.238 58.908 61.300 -0.256 0.000 1.180 137 I CB 0.253 37.913 38.000 -0.568 0.000 1.392 137 I HN -0.292 nan 8.210 nan 0.000 0.506 138 P HA 0.172 nan 4.420 nan 0.000 0.271 138 P C -0.101 177.186 177.300 -0.021 0.000 1.218 138 P CA -0.243 62.825 63.100 -0.052 0.000 0.780 138 P CB 0.653 32.338 31.700 -0.026 0.000 0.901 139 N N 0.489 119.195 118.700 0.009 0.000 2.482 139 N HA 0.128 4.856 4.740 -0.020 0.000 0.260 139 N C 0.289 175.850 175.510 0.084 0.000 1.236 139 N CA 0.328 53.406 53.050 0.047 0.000 0.938 139 N CB 0.247 38.730 38.487 -0.007 0.000 1.128 139 N HN 0.454 nan 8.380 nan 0.000 0.448 140 T N -2.919 111.705 114.554 0.116 0.000 2.934 140 T HA 0.327 4.664 4.350 -0.020 0.000 0.283 140 T C 0.365 175.202 174.700 0.227 0.000 1.005 140 T CA -0.991 61.191 62.100 0.137 0.000 1.041 140 T CB 0.701 69.632 68.868 0.104 0.000 1.042 140 T HN 0.457 nan 8.240 nan 0.000 0.505 141 T N 1.373 116.049 114.554 0.203 0.000 2.751 141 T HA 0.513 4.851 4.350 -0.020 0.000 0.290 141 T C -0.215 174.596 174.700 0.186 0.000 0.919 141 T CA -0.653 61.582 62.100 0.225 0.000 1.136 141 T CB -0.788 68.131 68.868 0.085 0.000 0.875 141 T HN 0.550 nan 8.240 nan 0.000 0.532 142 L N 3.708 125.042 121.223 0.186 0.000 2.371 142 L HA 0.680 5.007 4.340 -0.020 0.000 0.262 142 L C -0.214 176.371 176.870 -0.475 0.000 1.006 142 L CA -1.312 53.412 54.840 -0.194 0.000 0.818 142 L CB 2.473 44.252 42.059 -0.468 0.000 1.354 142 L HN 0.980 nan 8.230 nan 0.000 0.415 143 H N -1.300 117.240 119.070 -0.883 0.000 2.930 143 H HA 0.528 5.072 4.556 -0.020 0.000 0.371 143 H C -2.083 172.858 175.328 -0.644 0.000 1.169 143 H CA -0.990 54.554 56.048 -0.839 0.000 1.157 143 H CB 1.549 30.742 29.762 -0.948 0.000 1.789 143 H HN 0.385 nan 8.280 nan 0.000 0.547 144 W N 3.481 124.716 121.300 -0.107 0.000 2.666 144 W HA 0.398 5.047 4.660 -0.018 0.000 0.334 144 W C -0.689 175.816 176.519 -0.024 0.000 1.051 144 W CA -1.050 56.298 57.345 0.004 0.000 1.224 144 W CB 2.459 32.078 29.460 0.265 0.000 1.405 144 W HN 0.469 nan 8.180 nan 0.000 0.513 145 M N 3.549 123.297 119.600 0.246 0.000 2.268 145 M HA 0.547 5.015 4.480 -0.020 0.000 0.344 145 M C -1.413 175.023 176.300 0.227 0.000 1.106 145 M CA -0.283 55.138 55.300 0.202 0.000 1.010 145 M CB 1.215 33.959 32.600 0.241 0.000 1.649 145 M HN 0.354 nan 8.290 nan 0.000 0.443 146 I N 2.877 123.454 120.570 0.011 0.000 2.498 146 I HA 0.475 4.633 4.170 -0.020 0.000 0.290 146 I C -0.686 175.212 176.117 -0.365 0.000 1.032 146 I CA -0.405 60.797 61.300 -0.162 0.000 1.073 146 I CB 2.289 40.266 38.000 -0.040 0.000 1.251 146 I HN 0.628 nan 8.210 nan 0.000 0.426 147 S N 3.819 119.135 115.700 -0.640 0.000 2.564 147 S HA 0.668 5.125 4.470 -0.020 0.000 0.274 147 S C -1.616 172.744 174.600 -0.401 0.000 1.124 147 S CA -0.593 57.283 58.200 -0.541 0.000 0.869 147 S CB 1.681 64.451 63.200 -0.717 0.000 1.105 147 S HN 0.775 nan 8.310 nan 0.000 0.472 148 D N 0.932 121.164 120.400 -0.281 0.000 2.801 148 D HA 0.284 4.911 4.640 -0.020 0.000 0.277 148 D C 0.942 177.065 176.300 -0.295 0.000 1.125 148 D CA -0.535 53.324 54.000 -0.235 0.000 1.102 148 D CB -0.454 40.227 40.800 -0.197 0.000 1.400 148 D HN 0.477 nan 8.370 nan 0.000 0.601 149 I N -2.320 118.082 120.570 -0.280 0.000 3.564 149 I HA 0.131 4.288 4.170 -0.020 0.000 0.294 149 I C 1.517 177.300 176.117 -0.558 0.000 1.289 149 I CA 0.924 61.987 61.300 -0.394 0.000 1.325 149 I CB -0.896 37.021 38.000 -0.139 0.000 1.039 149 I HN 0.440 nan 8.210 nan 0.000 0.474 150 T N -2.602 111.715 114.554 -0.394 0.000 3.067 150 T HA 0.382 4.720 4.350 -0.020 0.000 0.261 150 T C 1.721 176.268 174.700 -0.255 0.000 1.110 150 T CA 0.579 62.528 62.100 -0.252 0.000 1.113 150 T CB -0.179 68.608 68.868 -0.137 0.000 0.917 150 T HN 0.749 nan 8.240 nan 0.000 0.499 151 G N 1.023 109.567 108.800 -0.427 0.000 2.194 151 G HA2 -0.183 3.765 3.960 -0.020 0.000 0.236 151 G HA3 -0.183 3.765 3.960 -0.020 0.000 0.236 151 G C 0.044 174.923 174.900 -0.036 0.000 0.987 151 G CA -0.133 44.903 45.100 -0.108 0.000 0.635 151 G HN 0.573 nan 8.290 nan 0.000 0.520 152 K N 1.069 121.417 120.400 -0.087 0.000 2.174 152 K HA 0.711 5.019 4.320 -0.020 0.000 0.275 152 K C -0.192 176.357 176.600 -0.086 0.000 1.015 152 K CA -0.060 56.193 56.287 -0.056 0.000 0.933 152 K CB 1.560 34.028 32.500 -0.052 0.000 1.025 152 K HN 0.216 nan 8.250 nan 0.000 0.463 153 S N 1.663 117.330 115.700 -0.055 0.000 2.548 153 S HA 0.637 5.095 4.470 -0.020 0.000 0.286 153 S C -0.297 174.269 174.600 -0.056 0.000 1.098 153 S CA -0.873 57.277 58.200 -0.083 0.000 0.930 153 S CB 1.129 64.298 63.200 -0.051 0.000 1.070 153 S HN 0.556 nan 8.310 nan 0.000 0.480 154 I N -1.088 119.438 120.570 -0.073 0.000 3.067 154 I HA 0.906 5.064 4.170 -0.020 0.000 0.312 154 I C -1.104 174.972 176.117 -0.068 0.000 1.073 154 I CA -1.131 60.137 61.300 -0.052 0.000 1.016 154 I CB 1.523 39.506 38.000 -0.028 0.000 1.227 154 I HN 0.324 nan 8.210 nan 0.000 0.456 155 V N 3.354 123.226 119.914 -0.069 0.000 2.483 155 V HA 0.462 4.569 4.120 -0.020 0.000 0.297 155 V C -0.438 175.719 176.094 0.105 0.000 1.027 155 V CA -0.670 61.595 62.300 -0.058 0.000 0.855 155 V CB 1.712 33.303 31.823 -0.387 0.000 0.995 155 V HN 0.591 nan 8.190 nan 0.000 0.424 156 V N 4.720 124.732 119.914 0.163 0.000 2.350 156 V HA 0.500 4.608 4.120 -0.020 0.000 0.276 156 V C -0.073 176.140 176.094 0.198 0.000 1.028 156 V CA -0.373 62.040 62.300 0.188 0.000 0.860 156 V CB 1.171 33.151 31.823 0.262 0.000 0.990 156 V HN 0.935 nan 8.190 nan 0.000 0.453 157 E N 3.624 123.915 120.200 0.151 0.000 2.283 157 E HA 0.300 4.638 4.350 -0.020 0.000 0.258 157 E C -0.948 175.745 176.600 0.155 0.000 0.893 157 E CA -0.477 55.998 56.400 0.123 0.000 0.798 157 E CB 2.397 32.205 29.700 0.179 0.000 1.242 157 E HN 0.702 nan 8.360 nan 0.000 0.414 158 Q N 3.017 122.915 119.800 0.164 0.000 2.349 158 Q HA 0.208 4.536 4.340 -0.020 0.000 0.254 158 Q C -0.183 175.899 176.000 0.136 0.000 0.980 158 Q CA -0.222 55.656 55.803 0.125 0.000 0.924 158 Q CB 0.730 29.535 28.738 0.111 0.000 1.209 158 Q HN 0.622 nan 8.270 nan 0.000 0.445 159 T N 0.190 114.825 114.554 0.135 0.000 2.888 159 T HA 0.278 4.616 4.350 -0.020 0.000 0.283 159 T C 0.896 175.632 174.700 0.060 0.000 1.013 159 T CA -0.627 61.548 62.100 0.124 0.000 0.938 159 T CB 0.776 69.741 68.868 0.162 0.000 1.298 159 T HN 0.612 nan 8.240 nan 0.000 0.580 160 K N 0.120 120.549 120.400 0.049 0.000 2.148 160 K HA -0.055 4.253 4.320 -0.020 0.000 0.204 160 K C 2.226 178.846 176.600 0.033 0.000 1.050 160 K CA 1.159 57.462 56.287 0.027 0.000 0.942 160 K CB -0.070 32.441 32.500 0.019 0.000 0.724 160 K HN 0.651 nan 8.250 nan 0.000 0.446 161 E N 0.321 120.548 120.200 0.045 0.000 2.006 161 E HA -0.130 4.208 4.350 -0.020 0.000 0.192 161 E C 0.433 177.052 176.600 0.031 0.000 0.993 161 E CA 1.315 57.739 56.400 0.039 0.000 0.808 161 E CB 0.168 29.897 29.700 0.048 0.000 0.764 161 E HN 0.248 nan 8.360 nan 0.000 0.449 162 K N -0.979 119.442 120.400 0.034 0.000 2.544 162 K HA 0.363 4.671 4.320 -0.020 0.000 0.282 162 K C -1.525 175.086 176.600 0.019 0.000 1.020 162 K CA -0.868 55.431 56.287 0.020 0.000 0.830 162 K CB 0.572 33.075 32.500 0.006 0.000 1.521 162 K HN -0.033 nan 8.250 nan 0.000 0.376 163 L N 2.198 123.420 121.223 -0.001 0.000 2.261 163 L HA 0.394 4.722 4.340 -0.020 0.000 0.289 163 L C -1.176 175.655 176.870 -0.065 0.000 1.059 163 L CA -0.100 54.733 54.840 -0.012 0.000 0.816 163 L CB 0.384 42.435 42.059 -0.015 0.000 1.191 163 L HN 0.517 nan 8.230 nan 0.000 0.431 164 N N 4.068 122.707 118.700 -0.102 0.000 2.438 164 N HA 0.348 5.076 4.740 -0.020 0.000 0.282 164 N C -1.207 174.085 175.510 -0.364 0.000 1.037 164 N CA -0.287 52.567 53.050 -0.326 0.000 0.942 164 N CB 2.236 40.414 38.487 -0.515 0.000 1.136 164 N HN 0.343 nan 8.380 nan 0.000 0.481 165 V N 4.371 124.047 119.914 -0.398 0.000 2.284 165 V HA 0.363 4.471 4.120 -0.020 0.000 0.274 165 V C -0.488 175.442 176.094 -0.274 0.000 1.023 165 V CA -0.648 61.509 62.300 -0.237 0.000 0.808 165 V CB -0.471 31.292 31.823 -0.100 0.000 1.035 165 V HN 0.401 nan 8.190 nan 0.000 0.445 166 F N 1.759 121.713 119.950 0.006 0.000 2.384 166 F HA 0.423 4.938 4.527 -0.020 0.000 0.338 166 F C 0.859 176.644 175.800 -0.024 0.000 1.103 166 F CA -0.727 57.292 58.000 0.033 0.000 1.157 166 F CB 0.625 39.678 39.000 0.088 0.000 1.167 166 F HN 0.378 nan 8.300 nan 0.000 0.529 167 D N 1.899 122.440 120.400 0.235 0.000 2.343 167 D HA -0.017 4.611 4.640 -0.020 0.000 0.255 167 D C -0.147 176.271 176.300 0.197 0.000 1.187 167 D CA 0.065 54.155 54.000 0.149 0.000 0.875 167 D CB 0.460 41.340 40.800 0.133 0.000 1.136 167 D HN 0.298 nan 8.370 nan 0.000 0.469 168 N N 2.224 120.975 118.700 0.084 0.000 2.602 168 N HA 0.050 4.777 4.740 -0.020 0.000 0.238 168 N C -0.132 175.481 175.510 0.172 0.000 1.084 168 N CA -0.126 53.009 53.050 0.141 0.000 0.952 168 N CB -0.186 38.280 38.487 -0.035 0.000 1.244 168 N HN 0.266 nan 8.380 nan 0.000 0.512 169 N N 2.649 121.482 118.700 0.220 0.000 2.322 169 N HA 0.114 4.841 4.740 -0.020 0.000 0.194 169 N C 0.948 176.527 175.510 0.115 0.000 1.126 169 N CA -0.091 53.041 53.050 0.137 0.000 0.845 169 N CB 0.599 39.154 38.487 0.113 0.000 0.976 169 N HN 0.488 nan 8.380 nan 0.000 0.475 170 I N -1.176 119.496 120.570 0.169 0.000 2.867 170 I HA 0.201 4.358 4.170 -0.020 0.000 0.265 170 I C 1.743 177.870 176.117 0.016 0.000 1.162 170 I CA 0.692 62.040 61.300 0.080 0.000 1.471 170 I CB -1.085 36.997 38.000 0.137 0.000 1.123 170 I HN 0.165 nan 8.210 nan 0.000 0.440 171 G N 2.070 110.911 108.800 0.069 0.000 2.159 171 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.256 171 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.256 171 G C 0.353 175.258 174.900 0.008 0.000 0.977 171 G CA 0.400 45.526 45.100 0.044 0.000 0.652 171 G HN 0.517 nan 8.290 nan 0.000 0.531 172 V N -3.017 116.876 119.914 -0.035 0.000 3.078 172 V HA 0.962 5.070 4.120 -0.020 0.000 0.311 172 V C -0.643 175.428 176.094 -0.037 0.000 1.138 172 V CA -1.248 60.968 62.300 -0.140 0.000 1.007 172 V CB 2.257 33.842 31.823 -0.396 0.000 1.045 172 V HN 1.083 nan 8.190 nan 0.000 0.432 173 L N 1.701 122.915 121.223 -0.016 0.000 2.434 173 L HA 0.931 5.259 4.340 -0.020 0.000 0.260 173 L C 0.122 177.061 176.870 0.114 0.000 0.983 173 L CA 0.478 55.411 54.840 0.155 0.000 0.820 173 L CB 2.366 44.471 42.059 0.076 0.000 1.361 173 L HN 1.061 nan 8.230 nan 0.000 0.410 174 T N 1.183 115.895 114.554 0.263 0.000 1.812 174 T HA 0.551 4.889 4.350 -0.020 0.000 0.173 174 T C -0.515 174.380 174.700 0.326 0.000 0.710 174 T CA -0.335 61.894 62.100 0.215 0.000 1.065 174 T CB 0.370 69.376 68.868 0.230 0.000 3.214 174 T HN 0.659 nan 8.240 nan 0.000 0.403 175 N N -0.390 118.493 118.700 0.304 0.000 3.387 175 N HA 0.535 5.262 4.740 -0.020 0.000 0.322 175 N C -1.319 174.377 175.510 0.310 0.000 1.588 175 N CA -0.749 52.508 53.050 0.346 0.000 0.778 175 N CB 0.969 39.598 38.487 0.237 0.000 1.883 175 N HN 0.241 nan 8.380 nan 0.000 0.628 176 S N 1.477 117.300 115.700 0.205 0.000 2.558 176 S HA 0.104 4.562 4.470 -0.020 0.000 0.287 176 S C -2.111 172.479 174.600 -0.017 0.000 1.321 176 S CA -0.434 57.806 58.200 0.067 0.000 1.048 176 S CB 0.114 63.260 63.200 -0.090 0.000 0.844 176 S HN 0.292 nan 8.310 nan 0.000 0.512 177 P HA 0.194 nan 4.420 nan 0.000 0.302 177 P C 0.103 177.306 177.300 -0.162 0.000 1.301 177 P CA -0.586 62.130 63.100 -0.641 0.000 0.745 177 P CB -0.181 30.710 31.700 -1.349 0.000 1.331 178 T N -2.970 111.427 114.554 -0.261 0.000 2.795 178 T HA -0.013 4.324 4.350 -0.020 0.000 0.314 178 T C 0.912 175.716 174.700 0.174 0.000 1.069 178 T CA -0.076 62.112 62.100 0.148 0.000 1.071 178 T CB -0.349 68.563 68.868 0.073 0.000 0.988 178 T HN 0.187 nan 8.240 nan 0.000 0.543 179 F N 2.054 121.947 119.950 -0.094 0.000 2.134 179 F HA -0.114 4.402 4.527 -0.019 0.000 0.299 179 F C 2.270 177.892 175.800 -0.297 0.000 1.097 179 F CA 2.247 60.111 58.000 -0.227 0.000 1.264 179 F CB -0.537 38.175 39.000 -0.479 0.000 1.001 179 F HN 0.804 nan 8.300 nan 0.000 0.479 180 D N -1.203 118.915 120.400 -0.470 0.000 2.178 180 D HA -0.319 4.308 4.640 -0.020 0.000 0.201 180 D C 2.185 178.338 176.300 -0.246 0.000 0.980 180 D CA 1.292 55.077 54.000 -0.357 0.000 0.842 180 D CB -1.650 39.053 40.800 -0.162 0.000 0.948 180 D HN 0.585 nan 8.370 nan 0.000 0.472 181 W N 1.569 122.654 121.300 -0.359 0.000 2.355 181 W HA -0.173 4.475 4.660 -0.021 0.000 0.309 181 W C 2.545 178.779 176.519 -0.475 0.000 1.206 181 W CA 1.784 58.897 57.345 -0.386 0.000 1.284 181 W CB -0.212 28.977 29.460 -0.452 0.000 1.145 181 W HN -0.009 nan 8.180 nan 0.000 0.502 182 H N -0.868 118.089 119.070 -0.189 0.000 2.357 182 H HA -0.147 4.397 4.556 -0.020 0.000 0.301 182 H C 2.262 177.210 175.328 -0.633 0.000 1.082 182 H CA 2.145 57.836 56.048 -0.595 0.000 1.342 182 H CB -0.801 28.066 29.762 -1.492 0.000 1.389 182 H HN 0.084 nan 8.280 nan 0.000 0.511 183 V N 1.189 120.794 119.914 -0.515 0.000 2.407 183 V HA -0.240 3.868 4.120 -0.020 0.000 0.248 183 V C 2.796 178.739 176.094 -0.252 0.000 1.055 183 V CA 1.551 63.638 62.300 -0.356 0.000 1.049 183 V CB -0.937 30.620 31.823 -0.442 0.000 0.662 183 V HN 0.449 nan 8.190 nan 0.000 0.455 184 A N 0.334 122.957 122.820 -0.329 0.000 1.929 184 A HA -0.207 4.101 4.320 -0.020 0.000 0.216 184 A C 2.055 179.432 177.584 -0.345 0.000 1.176 184 A CA 1.836 53.687 52.037 -0.311 0.000 0.628 184 A CB -0.738 18.047 19.000 -0.358 0.000 0.816 184 A HN 0.568 nan 8.150 nan 0.000 0.444 185 N N 0.105 118.500 118.700 -0.508 0.000 2.381 185 N HA -0.046 4.682 4.740 -0.020 0.000 0.182 185 N C 1.398 176.902 175.510 -0.010 0.000 1.025 185 N CA 0.928 53.717 53.050 -0.435 0.000 0.888 185 N CB -0.460 37.581 38.487 -0.743 0.000 0.965 185 N HN 0.505 nan 8.380 nan 0.000 0.438 186 L N -0.073 121.171 121.223 0.034 0.000 2.131 186 L HA -0.119 4.209 4.340 -0.020 0.000 0.210 186 L C 1.554 178.580 176.870 0.260 0.000 1.092 186 L CA 0.707 55.686 54.840 0.232 0.000 0.759 186 L CB -0.461 41.666 42.059 0.114 0.000 0.903 186 L HN 0.193 nan 8.230 nan 0.000 0.435 187 N N -0.093 118.655 118.700 0.080 0.000 2.289 187 N HA -0.232 4.495 4.740 -0.020 0.000 0.184 187 N C 1.818 177.334 175.510 0.011 0.000 1.016 187 N CA 0.877 53.951 53.050 0.039 0.000 0.872 187 N CB -0.237 38.226 38.487 -0.040 0.000 0.973 187 N HN 0.276 nan 8.380 nan 0.000 0.433 188 Q N -0.411 119.374 119.800 -0.026 0.000 2.437 188 Q HA -0.013 4.314 4.340 -0.020 0.000 0.210 188 Q C 0.017 175.780 176.000 -0.394 0.000 0.972 188 Q CA 1.114 56.778 55.803 -0.232 0.000 0.903 188 Q CB -0.059 28.476 28.738 -0.338 0.000 0.967 188 Q HN 0.478 nan 8.270 nan 0.000 0.486 189 Y N -1.547 118.751 120.300 -0.004 0.000 2.716 189 Y HA 0.164 4.702 4.550 -0.020 0.000 0.260 189 Y C 1.228 177.074 175.900 -0.090 0.000 1.141 189 Y CA -0.309 57.738 58.100 -0.089 0.000 1.168 189 Y CB 0.551 38.920 38.460 -0.152 0.000 1.189 189 Y HN 0.038 nan 8.280 nan 0.000 0.549 190 V N -3.091 116.869 119.914 0.078 0.000 2.913 190 V HA -0.015 4.093 4.120 -0.020 0.000 0.260 190 V C 1.858 177.937 176.094 -0.024 0.000 1.098 190 V CA 1.915 64.255 62.300 0.068 0.000 1.121 190 V CB -0.747 31.104 31.823 0.047 0.000 0.714 190 V HN 0.428 nan 8.190 nan 0.000 0.487 191 G N 0.155 108.911 108.800 -0.074 0.000 2.920 191 G HA2 0.202 4.150 3.960 -0.020 0.000 0.208 191 G HA3 0.202 4.150 3.960 -0.020 0.000 0.208 191 G C 0.584 175.404 174.900 -0.134 0.000 1.159 191 G CA -0.317 44.726 45.100 -0.095 0.000 0.784 191 G HN 0.515 nan 8.290 nan 0.000 0.535 192 L N 0.733 121.838 121.223 -0.196 0.000 2.453 192 L HA 0.362 4.689 4.340 -0.020 0.000 0.272 192 L C 0.470 177.145 176.870 -0.326 0.000 1.182 192 L CA 0.006 54.677 54.840 -0.281 0.000 0.858 192 L CB 0.748 42.517 42.059 -0.484 0.000 1.120 192 L HN 0.054 nan 8.230 nan 0.000 0.474 193 R N 1.991 122.322 120.500 -0.282 0.000 2.575 193 R HA 0.244 4.572 4.340 -0.020 0.000 0.293 193 R C -0.406 175.776 176.300 -0.196 0.000 0.983 193 R CA -0.675 55.256 56.100 -0.281 0.000 0.887 193 R CB 1.583 31.806 30.300 -0.128 0.000 1.184 193 R HN 0.401 nan 8.270 nan 0.000 0.445 194 Y N -0.148 120.158 120.300 0.010 0.000 2.337 194 Y HA 0.023 4.560 4.550 -0.020 0.000 0.293 194 Y C 0.654 176.557 175.900 0.006 0.000 1.123 194 Y CA 0.060 58.167 58.100 0.011 0.000 1.201 194 Y CB -0.142 38.334 38.460 0.026 0.000 1.011 194 Y HN 0.389 nan 8.280 nan 0.000 0.545 195 N N 1.674 120.449 118.700 0.126 0.000 2.492 195 N HA 0.020 4.748 4.740 -0.020 0.000 0.260 195 N C 0.014 175.552 175.510 0.046 0.000 1.215 195 N CA -0.209 52.887 53.050 0.076 0.000 0.923 195 N CB 0.333 38.852 38.487 0.053 0.000 1.092 195 N HN 0.141 nan 8.380 nan 0.000 0.448 196 Q N 0.821 120.645 119.800 0.041 0.000 2.311 196 Q HA 0.169 4.496 4.340 -0.020 0.000 0.272 196 Q C -1.150 174.866 176.000 0.026 0.000 1.012 196 Q CA -0.038 55.783 55.803 0.029 0.000 0.891 196 Q CB 0.512 29.265 28.738 0.026 0.000 1.201 196 Q HN 0.362 nan 8.270 nan 0.000 0.391 197 V N 8.694 128.622 119.914 0.024 0.000 2.288 197 V HA 0.206 4.314 4.120 -0.020 0.000 0.266 197 V C -1.769 174.349 176.094 0.040 0.000 1.048 197 V CA -1.188 61.133 62.300 0.034 0.000 0.842 197 V CB 0.780 32.623 31.823 0.033 0.000 1.064 197 V HN 0.895 nan 8.190 nan 0.000 0.472 198 P HA -0.042 nan 4.420 nan 0.000 0.214 198 P C 0.319 177.648 177.300 0.049 0.000 1.162 198 P CA 0.879 64.001 63.100 0.036 0.000 0.874 198 P CB 0.427 32.144 31.700 0.027 0.000 0.784 199 E N -2.172 118.067 120.200 0.065 0.000 2.433 199 E HA 0.588 4.925 4.350 -0.020 0.000 0.273 199 E C -1.599 175.102 176.600 0.167 0.000 0.950 199 E CA -1.019 55.434 56.400 0.088 0.000 0.796 199 E CB 1.365 31.092 29.700 0.045 0.000 1.330 199 E HN -0.094 nan 8.360 nan 0.000 0.455 200 F N 1.100 121.045 119.950 -0.008 0.000 2.573 200 F HA 0.364 4.879 4.527 -0.020 0.000 0.316 200 F C -1.064 174.731 175.800 -0.008 0.000 1.148 200 F CA -0.869 57.126 58.000 -0.009 0.000 0.940 200 F CB 2.009 41.002 39.000 -0.011 0.000 1.214 200 F HN 0.403 nan 8.300 nan 0.000 0.448 201 K N 7.137 127.225 120.400 -0.520 0.000 2.219 201 K HA 0.254 4.562 4.320 -0.020 0.000 0.280 201 K C -1.112 175.266 176.600 -0.371 0.000 1.104 201 K CA -0.283 55.802 56.287 -0.337 0.000 0.925 201 K CB 0.505 32.834 32.500 -0.285 0.000 1.261 201 K HN 0.819 nan 8.250 nan 0.000 0.445 202 L N 5.459 126.653 121.223 -0.048 0.000 2.598 202 L HA 0.204 4.531 4.340 -0.020 0.000 0.241 202 L C 0.703 177.588 176.870 0.025 0.000 1.244 202 L CA 0.687 55.579 54.840 0.088 0.000 1.198 202 L CB 0.047 42.248 42.059 0.237 0.000 1.448 202 L HN 1.001 nan 8.230 nan 0.000 0.406 203 G N 1.490 110.272 108.800 -0.029 0.000 2.596 203 G HA2 -0.402 3.545 3.960 -0.020 0.000 0.304 203 G HA3 -0.402 3.545 3.960 -0.020 0.000 0.304 203 G C 0.722 175.611 174.900 -0.018 0.000 1.189 203 G CA 0.440 45.527 45.100 -0.022 0.000 0.986 203 G HN 0.457 nan 8.290 nan 0.000 0.548 204 D N 1.116 121.513 120.400 -0.005 0.000 2.269 204 D HA 0.046 4.674 4.640 -0.020 0.000 0.208 204 D C 1.520 177.822 176.300 0.003 0.000 0.963 204 D CA 1.419 55.417 54.000 -0.004 0.000 0.864 204 D CB 0.085 40.885 40.800 -0.000 0.000 0.936 204 D HN 0.447 nan 8.370 nan 0.000 0.505 205 Q N 0.640 120.448 119.800 0.013 0.000 2.256 205 Q HA 0.236 4.564 4.340 -0.020 0.000 0.254 205 Q C -0.975 175.043 176.000 0.030 0.000 0.916 205 Q CA -0.182 55.635 55.803 0.024 0.000 0.932 205 Q CB 1.220 29.980 28.738 0.035 0.000 1.207 205 Q HN -0.278 nan 8.270 nan 0.000 0.426 206 S N 4.015 119.731 115.700 0.027 0.000 2.480 206 S HA 0.524 4.981 4.470 -0.020 0.000 0.286 206 S C -0.785 173.850 174.600 0.058 0.000 1.180 206 S CA -0.612 57.608 58.200 0.033 0.000 1.075 206 S CB 0.377 63.586 63.200 0.016 0.000 0.996 206 S HN 0.586 nan 8.310 nan 0.000 0.487 207 L N 3.976 125.258 121.223 0.098 0.000 2.298 207 L HA 0.476 4.804 4.340 -0.020 0.000 0.284 207 L C 0.305 177.231 176.870 0.093 0.000 1.013 207 L CA -0.621 54.283 54.840 0.106 0.000 0.824 207 L CB 1.411 43.565 42.059 0.160 0.000 1.221 207 L HN 0.627 nan 8.230 nan 0.000 0.418 208 T N -0.043 114.545 114.554 0.056 0.000 2.823 208 T HA 0.707 5.045 4.350 -0.020 0.000 0.279 208 T C 0.121 174.841 174.700 0.033 0.000 0.998 208 T CA -0.789 61.338 62.100 0.044 0.000 0.994 208 T CB 1.956 70.842 68.868 0.030 0.000 0.960 208 T HN 0.592 nan 8.240 nan 0.000 0.448 209 A N 3.232 126.071 122.820 0.031 0.000 2.520 209 A HA 0.436 4.744 4.320 -0.020 0.000 0.245 209 A C 1.122 178.714 177.584 0.014 0.000 1.072 209 A CA -0.522 51.526 52.037 0.019 0.000 0.761 209 A CB -0.390 18.622 19.000 0.020 0.000 1.004 209 A HN 0.975 nan 8.150 nan 0.000 0.499 210 L N 2.306 123.534 121.223 0.009 0.000 2.607 210 L HA 0.343 4.671 4.340 -0.020 0.000 0.228 210 L C 1.168 178.042 176.870 0.006 0.000 1.123 210 L CA 0.533 55.378 54.840 0.007 0.000 0.890 210 L CB -0.327 41.736 42.059 0.005 0.000 1.103 210 L HN 0.835 nan 8.230 nan 0.000 0.468 211 G N -1.489 107.315 108.800 0.006 0.000 2.606 211 G HA2 0.371 4.318 3.960 -0.020 0.000 0.300 211 G HA3 0.371 4.318 3.960 -0.020 0.000 0.300 211 G C -1.586 173.318 174.900 0.007 0.000 1.360 211 G CA -0.512 44.592 45.100 0.006 0.000 0.783 211 G HN -0.260 nan 8.290 nan 0.000 0.484 212 Q N -0.688 119.116 119.800 0.007 0.000 2.260 212 Q HA 0.518 4.846 4.340 -0.020 0.000 0.238 212 Q C 0.926 176.932 176.000 0.010 0.000 0.948 212 Q CA 0.601 56.410 55.803 0.009 0.000 0.895 212 Q CB 1.280 30.023 28.738 0.008 0.000 1.218 212 Q HN 1.965 nan 8.270 nan 0.000 0.470 213 G N 0.651 109.460 108.800 0.015 0.000 2.149 213 G HA2 -0.291 3.656 3.960 -0.020 0.000 0.235 213 G HA3 -0.291 3.656 3.960 -0.020 0.000 0.235 213 G C 0.736 175.640 174.900 0.007 0.000 1.018 213 G CA 0.725 45.836 45.100 0.018 0.000 0.728 213 G HN 0.662 nan 8.290 nan 0.000 0.508 214 T N -2.936 111.620 114.554 0.003 0.000 2.951 214 T HA 0.169 4.507 4.350 -0.020 0.000 0.268 214 T C 2.390 177.078 174.700 -0.021 0.000 1.073 214 T CA 1.630 63.724 62.100 -0.010 0.000 1.134 214 T CB -0.100 68.764 68.868 -0.008 0.000 0.884 214 T HN 1.198 nan 8.240 nan 0.000 0.479 215 G N 0.817 109.609 108.800 -0.013 0.000 2.679 215 G HA2 0.150 4.098 3.960 -0.020 0.000 0.212 215 G HA3 0.150 4.098 3.960 -0.020 0.000 0.212 215 G C 1.253 176.120 174.900 -0.055 0.000 1.137 215 G CA 0.070 45.150 45.100 -0.032 0.000 0.787 215 G HN 0.541 nan 8.290 nan 0.000 0.534 216 L N 0.888 122.091 121.223 -0.034 0.000 2.640 216 L HA 0.217 4.545 4.340 -0.020 0.000 0.230 216 L C 0.478 177.320 176.870 -0.047 0.000 1.123 216 L CA -0.340 54.472 54.840 -0.045 0.000 0.900 216 L CB 0.668 42.726 42.059 -0.001 0.000 1.146 216 L HN -0.109 nan 8.230 nan 0.000 0.484 217 V N 1.276 121.164 119.914 -0.044 0.000 2.475 217 V HA 0.166 4.273 4.120 -0.020 0.000 0.292 217 V C 1.244 177.314 176.094 -0.041 0.000 1.003 217 V CA 1.444 63.719 62.300 -0.041 0.000 1.120 217 V CB 0.256 32.049 31.823 -0.049 0.000 0.937 217 V HN 0.645 nan 8.190 nan 0.000 0.476 218 G N 4.241 113.030 108.800 -0.017 0.000 2.421 218 G HA2 -0.157 3.790 3.960 -0.020 0.000 0.188 218 G HA3 -0.157 3.790 3.960 -0.020 0.000 0.188 218 G C -0.247 174.711 174.900 0.097 0.000 1.001 218 G CA -0.178 44.931 45.100 0.016 0.000 0.693 218 G HN 0.625 nan 8.290 nan 0.000 0.479 219 L N 3.423 124.664 121.223 0.030 0.000 2.455 219 L HA 0.590 4.918 4.340 -0.020 0.000 0.272 219 L C -1.675 175.191 176.870 -0.007 0.000 1.174 219 L CA -1.418 53.415 54.840 -0.013 0.000 0.869 219 L CB 0.207 42.227 42.059 -0.065 0.000 1.130 219 L HN 0.027 nan 8.230 nan 0.000 0.474 220 P HA 0.290 nan 4.420 nan 0.000 0.276 220 P C 0.259 177.508 177.300 -0.085 0.000 1.230 220 P CA -0.300 62.789 63.100 -0.020 0.000 0.776 220 P CB 1.151 32.856 31.700 0.008 0.000 0.888 221 G N 1.616 110.348 108.800 -0.113 0.000 2.887 221 G HA2 -0.014 3.934 3.960 -0.020 0.000 0.211 221 G HA3 -0.014 3.934 3.960 -0.020 0.000 0.211 221 G C 0.205 174.853 174.900 -0.421 0.000 1.152 221 G CA -0.179 44.796 45.100 -0.209 0.000 0.769 221 G HN 0.608 nan 8.290 nan 0.000 0.541 222 D N 0.024 120.237 120.400 -0.310 0.000 2.384 222 D HA 0.088 4.715 4.640 -0.020 0.000 0.244 222 D C -0.315 175.704 176.300 -0.469 0.000 1.251 222 D CA -0.350 53.435 54.000 -0.358 0.000 0.961 222 D CB 0.635 41.390 40.800 -0.076 0.000 1.116 222 D HN 0.084 nan 8.370 nan 0.000 0.484 223 F N -0.896 119.086 119.950 0.054 0.000 2.750 223 F HA 0.114 4.628 4.527 -0.021 0.000 0.297 223 F C 1.019 176.856 175.800 0.062 0.000 1.138 223 F CA -0.697 57.336 58.000 0.055 0.000 1.346 223 F CB -0.031 38.998 39.000 0.048 0.000 0.965 223 F HN 0.189 nan 8.300 nan 0.000 0.514 224 T N -2.539 112.115 114.554 0.167 0.000 2.860 224 T HA 0.123 4.461 4.350 -0.020 0.000 0.299 224 T C -1.662 173.135 174.700 0.161 0.000 1.045 224 T CA -1.508 60.678 62.100 0.143 0.000 1.071 224 T CB 1.254 70.186 68.868 0.106 0.000 0.985 224 T HN -0.139 nan 8.240 nan 0.000 0.537 225 P HA -0.096 nan 4.420 nan 0.000 0.216 225 P C 1.613 179.106 177.300 0.322 0.000 1.150 225 P CA 1.561 64.789 63.100 0.214 0.000 0.843 225 P CB -0.257 31.561 31.700 0.196 0.000 0.787 226 A N -0.841 122.168 122.820 0.315 0.000 1.855 226 A HA -0.140 4.167 4.320 -0.020 0.000 0.215 226 A C 2.374 180.163 177.584 0.341 0.000 1.191 226 A CA 2.082 54.374 52.037 0.426 0.000 0.613 226 A CB -1.466 17.726 19.000 0.320 0.000 0.829 226 A HN 0.108 nan 8.150 nan 0.000 0.442 227 S N -0.356 115.467 115.700 0.205 0.000 2.368 227 S HA -0.152 4.305 4.470 -0.020 0.000 0.225 227 S C 2.066 176.722 174.600 0.093 0.000 1.030 227 S CA 1.406 59.668 58.200 0.104 0.000 0.999 227 S CB -0.321 62.901 63.200 0.036 0.000 0.844 227 S HN 0.565 nan 8.310 nan 0.000 0.459 228 R N -0.276 120.300 120.500 0.127 0.000 2.115 228 R HA -0.014 4.313 4.340 -0.020 0.000 0.230 228 R C 2.014 178.383 176.300 0.116 0.000 1.111 228 R CA 1.160 57.323 56.100 0.104 0.000 0.976 228 R CB -0.407 29.969 30.300 0.127 0.000 0.870 228 R HN 0.382 nan 8.270 nan 0.000 0.445 229 F N 1.515 121.498 119.950 0.055 0.000 2.134 229 F HA -0.218 4.297 4.527 -0.021 0.000 0.299 229 F C 2.030 177.854 175.800 0.040 0.000 1.097 229 F CA 1.287 59.307 58.000 0.033 0.000 1.264 229 F CB -0.003 39.030 39.000 0.055 0.000 1.001 229 F HN -0.131 nan 8.300 nan 0.000 0.479 230 I N 0.395 121.144 120.570 0.299 0.000 2.142 230 I HA -0.260 3.897 4.170 -0.020 0.000 0.240 230 I C 2.481 178.688 176.117 0.149 0.000 1.078 230 I CA 1.453 62.857 61.300 0.173 0.000 1.343 230 I CB -1.392 36.519 38.000 -0.148 0.000 1.046 230 I HN 0.176 nan 8.210 nan 0.000 0.405 231 R N 0.180 120.710 120.500 0.051 0.000 2.080 231 R HA -0.136 4.192 4.340 -0.020 0.000 0.236 231 R C 2.326 178.644 176.300 0.030 0.000 1.137 231 R CA 1.272 57.396 56.100 0.040 0.000 0.943 231 R CB -0.886 29.409 30.300 -0.008 0.000 0.846 231 R HN 0.229 nan 8.270 nan 0.000 0.431 232 V N 1.064 120.950 119.914 -0.047 0.000 2.515 232 V HA -0.179 3.928 4.120 -0.020 0.000 0.250 232 V C 2.208 178.201 176.094 -0.168 0.000 1.058 232 V CA 1.856 64.081 62.300 -0.124 0.000 1.064 232 V CB -0.269 31.447 31.823 -0.179 0.000 0.675 232 V HN 0.410 nan 8.190 nan 0.000 0.461 233 A N -1.064 121.632 122.820 -0.206 0.000 1.897 233 A HA -0.070 4.237 4.320 -0.020 0.000 0.215 233 A C 1.916 179.357 177.584 -0.239 0.000 1.181 233 A CA 1.687 53.549 52.037 -0.291 0.000 0.620 233 A CB -0.634 18.132 19.000 -0.391 0.000 0.821 233 A HN 0.544 nan 8.150 nan 0.000 0.443 234 F N -0.230 119.708 119.950 -0.021 0.000 2.335 234 F HA 0.099 4.614 4.527 -0.020 0.000 0.296 234 F C 1.987 177.799 175.800 0.019 0.000 1.091 234 F CA 0.711 58.764 58.000 0.087 0.000 1.399 234 F CB -0.262 38.823 39.000 0.143 0.000 1.067 234 F HN 0.066 nan 8.300 nan 0.000 0.520 235 L N -0.370 120.918 121.223 0.109 0.000 2.083 235 L HA -0.198 4.130 4.340 -0.020 0.000 0.209 235 L C 2.648 179.459 176.870 -0.100 0.000 1.083 235 L CA 1.290 56.113 54.840 -0.028 0.000 0.752 235 L CB -0.542 41.497 42.059 -0.032 0.000 0.899 235 L HN 0.046 nan 8.230 nan 0.000 0.433 236 R N 0.395 120.836 120.500 -0.099 0.000 2.073 236 R HA -0.227 4.100 4.340 -0.020 0.000 0.234 236 R C 2.005 178.244 176.300 -0.101 0.000 1.134 236 R CA 2.231 58.263 56.100 -0.113 0.000 0.952 236 R CB -0.279 29.943 30.300 -0.130 0.000 0.850 236 R HN 0.325 nan 8.270 nan 0.000 0.433 237 D N -0.186 120.163 120.400 -0.084 0.000 2.104 237 D HA -0.167 4.461 4.640 -0.020 0.000 0.194 237 D C 1.770 178.013 176.300 -0.095 0.000 0.994 237 D CA 1.865 55.842 54.000 -0.038 0.000 0.830 237 D CB -0.084 40.739 40.800 0.039 0.000 0.959 237 D HN 0.376 nan 8.370 nan 0.000 0.452 238 A N 0.116 122.739 122.820 -0.328 0.000 1.908 238 A HA -0.197 4.110 4.320 -0.020 0.000 0.218 238 A C 2.344 179.729 177.584 -0.332 0.000 1.181 238 A CA 1.815 53.415 52.037 -0.727 0.000 0.627 238 A CB -0.818 17.437 19.000 -1.241 0.000 0.818 238 A HN 0.465 nan 8.150 nan 0.000 0.445 239 M N -0.516 118.954 119.600 -0.217 0.000 2.132 239 M HA -0.092 4.376 4.480 -0.020 0.000 0.263 239 M C 1.713 177.964 176.300 -0.082 0.000 1.065 239 M CA 1.524 56.746 55.300 -0.130 0.000 1.122 239 M CB -0.199 32.342 32.600 -0.098 0.000 1.365 239 M HN 0.354 nan 8.290 nan 0.000 0.411 240 I N 0.554 121.084 120.570 -0.066 0.000 2.179 240 I HA -0.290 3.867 4.170 -0.020 0.000 0.242 240 I C 2.142 178.247 176.117 -0.020 0.000 1.088 240 I CA 1.644 62.925 61.300 -0.032 0.000 1.357 240 I CB -1.503 36.486 38.000 -0.018 0.000 1.051 240 I HN 0.343 nan 8.210 nan 0.000 0.409 241 K N 0.609 120.998 120.400 -0.018 0.000 2.026 241 K HA -0.147 4.161 4.320 -0.020 0.000 0.208 241 K C 1.831 178.433 176.600 0.004 0.000 1.048 241 K CA 1.493 57.789 56.287 0.015 0.000 0.929 241 K CB -0.042 32.497 32.500 0.064 0.000 0.713 241 K HN 0.362 nan 8.250 nan 0.000 0.439 242 N N 0.051 118.736 118.700 -0.025 0.000 2.439 242 N HA -0.024 4.704 4.740 -0.020 0.000 0.176 242 N C -0.176 175.318 175.510 -0.026 0.000 1.029 242 N CA 0.831 53.869 53.050 -0.020 0.000 0.886 242 N CB 0.580 39.048 38.487 -0.032 0.000 1.057 242 N HN 0.116 nan 8.380 nan 0.000 0.437 243 D N 0.462 120.838 120.400 -0.040 0.000 2.861 243 D HA 0.091 4.719 4.640 -0.020 0.000 0.357 243 D C 0.659 176.941 176.300 -0.030 0.000 1.250 243 D CA -0.051 53.928 54.000 -0.035 0.000 0.802 243 D CB 1.287 42.059 40.800 -0.047 0.000 1.141 243 D HN 0.103 nan 8.370 nan 0.000 0.489 244 K N 0.535 120.922 120.400 -0.022 0.000 2.097 244 K HA -0.102 4.206 4.320 -0.020 0.000 0.205 244 K C 0.809 177.400 176.600 -0.016 0.000 1.050 244 K CA 0.942 57.219 56.287 -0.017 0.000 0.938 244 K CB 0.386 32.880 32.500 -0.011 0.000 0.718 244 K HN -0.058 nan 8.250 nan 0.000 0.442 245 D N -0.121 120.270 120.400 -0.014 0.000 2.371 245 D HA -0.030 4.598 4.640 -0.020 0.000 0.221 245 D C 0.753 177.045 176.300 -0.013 0.000 0.986 245 D CA 0.663 54.655 54.000 -0.013 0.000 0.899 245 D CB 0.392 41.185 40.800 -0.010 0.000 0.902 245 D HN 0.037 nan 8.370 nan 0.000 0.530 246 S N -0.283 115.408 115.700 -0.015 0.000 2.578 246 S HA 0.243 4.701 4.470 -0.020 0.000 0.231 246 S C 0.849 175.445 174.600 -0.007 0.000 0.994 246 S CA -0.402 57.790 58.200 -0.014 0.000 0.956 246 S CB 0.833 64.021 63.200 -0.021 0.000 0.870 246 S HN 0.161 nan 8.310 nan 0.000 0.494 247 I N 4.382 124.949 120.570 -0.005 0.000 2.347 247 I HA 0.162 4.320 4.170 -0.020 0.000 0.294 247 I C -0.157 175.968 176.117 0.014 0.000 1.090 247 I CA -0.252 61.054 61.300 0.010 0.000 1.314 247 I CB 0.183 38.188 38.000 0.007 0.000 1.423 247 I HN 0.201 nan 8.210 nan 0.000 0.503 248 D N 4.944 125.360 120.400 0.028 0.000 2.727 248 D HA 0.170 4.798 4.640 -0.020 0.000 0.264 248 D C 0.681 177.003 176.300 0.037 0.000 1.101 248 D CA -0.817 53.193 54.000 0.015 0.000 1.122 248 D CB 0.617 41.416 40.800 -0.001 0.000 1.390 248 D HN 0.175 nan 8.370 nan 0.000 0.606 249 L N -0.177 121.036 121.223 -0.016 0.000 2.043 249 L HA -0.064 4.264 4.340 -0.020 0.000 0.212 249 L C 1.928 178.866 176.870 0.113 0.000 1.075 249 L CA 1.604 56.419 54.840 -0.042 0.000 0.752 249 L CB -0.813 41.094 42.059 -0.254 0.000 0.891 249 L HN 0.607 nan 8.230 nan 0.000 0.432 250 I N -0.420 120.199 120.570 0.081 0.000 2.493 250 I HA -0.181 3.977 4.170 -0.020 0.000 0.254 250 I C 2.237 178.519 176.117 0.276 0.000 1.160 250 I CA 1.170 62.547 61.300 0.129 0.000 1.445 250 I CB -0.482 37.540 38.000 0.037 0.000 1.086 250 I HN 0.337 nan 8.210 nan 0.000 0.433 251 E N -0.229 120.130 120.200 0.266 0.000 2.153 251 E HA -0.269 4.068 4.350 -0.020 0.000 0.194 251 E C 2.126 178.858 176.600 0.219 0.000 0.988 251 E CA 1.126 57.683 56.400 0.262 0.000 0.811 251 E CB -0.595 29.185 29.700 0.133 0.000 0.746 251 E HN 0.545 nan 8.360 nan 0.000 0.466 252 F N 0.551 120.540 119.950 0.065 0.000 2.126 252 F HA -0.227 4.288 4.527 -0.020 0.000 0.299 252 F C 1.947 177.670 175.800 -0.129 0.000 1.096 252 F CA 1.373 59.337 58.000 -0.060 0.000 1.255 252 F CB -0.210 38.707 39.000 -0.138 0.000 0.997 252 F HN -0.094 nan 8.300 nan 0.000 0.479 253 F N -0.865 119.170 119.950 0.141 0.000 2.206 253 F HA -0.143 4.371 4.527 -0.021 0.000 0.298 253 F C 2.671 178.413 175.800 -0.098 0.000 1.090 253 F CA 1.312 59.312 58.000 0.001 0.000 1.323 253 F CB -0.887 38.065 39.000 -0.081 0.000 1.028 253 F HN 0.020 nan 8.300 nan 0.000 0.492 254 H N 0.014 119.175 119.070 0.151 0.000 2.352 254 H HA -0.123 4.421 4.556 -0.020 0.000 0.299 254 H C 2.452 177.774 175.328 -0.009 0.000 1.097 254 H CA 1.934 58.015 56.048 0.056 0.000 1.311 254 H CB -0.530 29.251 29.762 0.031 0.000 1.377 254 H HN 0.270 nan 8.280 nan 0.000 0.504 255 I N 0.470 121.068 120.570 0.046 0.000 2.142 255 I HA -0.257 3.901 4.170 -0.020 0.000 0.240 255 I C 2.519 178.578 176.117 -0.097 0.000 1.078 255 I CA 0.965 62.225 61.300 -0.068 0.000 1.343 255 I CB -0.249 37.644 38.000 -0.179 0.000 1.046 255 I HN 0.106 nan 8.210 nan 0.000 0.405 256 L N 0.241 121.365 121.223 -0.165 0.000 2.217 256 L HA -0.156 4.171 4.340 -0.020 0.000 0.211 256 L C 2.044 178.901 176.870 -0.022 0.000 1.107 256 L CA 1.395 56.150 54.840 -0.143 0.000 0.783 256 L CB -0.756 41.161 42.059 -0.236 0.000 0.919 256 L HN 0.345 nan 8.230 nan 0.000 0.442 257 N N 0.089 118.803 118.700 0.023 0.000 2.149 257 N HA -0.238 4.490 4.740 -0.020 0.000 0.188 257 N C 1.732 177.293 175.510 0.085 0.000 1.019 257 N CA 1.005 54.093 53.050 0.064 0.000 0.857 257 N CB -0.154 38.373 38.487 0.066 0.000 0.997 257 N HN 0.343 nan 8.380 nan 0.000 0.426 258 N N 1.356 120.098 118.700 0.071 0.000 2.205 258 N HA -0.122 4.605 4.740 -0.020 0.000 0.186 258 N C 1.212 176.789 175.510 0.112 0.000 1.015 258 N CA 1.378 54.475 53.050 0.078 0.000 0.862 258 N CB 0.238 38.749 38.487 0.040 0.000 0.986 258 N HN 0.160 nan 8.380 nan 0.000 0.429 259 V N -2.070 117.906 119.914 0.103 0.000 3.444 259 V HA 0.533 4.641 4.120 -0.020 0.000 0.308 259 V C 0.733 176.968 176.094 0.236 0.000 1.371 259 V CA -0.388 62.008 62.300 0.159 0.000 1.141 259 V CB -0.416 31.450 31.823 0.072 0.000 1.037 259 V HN 0.249 nan 8.190 nan 0.000 0.433 260 A N 1.171 124.107 122.820 0.194 0.000 2.401 260 A HA 0.688 4.995 4.320 -0.020 0.000 0.259 260 A C 0.160 177.782 177.584 0.063 0.000 1.103 260 A CA -0.387 51.729 52.037 0.131 0.000 0.789 260 A CB 0.216 19.276 19.000 0.101 0.000 1.035 260 A HN 0.517 nan 8.150 nan 0.000 0.491 261 M N 2.525 122.080 119.600 -0.076 0.000 2.200 261 M HA 0.252 4.720 4.480 -0.020 0.000 0.355 261 M C -0.576 175.623 176.300 -0.168 0.000 1.283 261 M CA 0.003 55.075 55.300 -0.380 0.000 1.124 261 M CB 0.887 33.324 32.600 -0.272 0.000 1.625 261 M HN 0.422 nan 8.290 nan 0.000 0.463 262 V N 3.477 123.218 119.914 -0.289 0.000 2.532 262 V HA 0.388 4.496 4.120 -0.020 0.000 0.295 262 V C 0.342 176.419 176.094 -0.028 0.000 1.041 262 V CA -0.974 61.322 62.300 -0.007 0.000 0.926 262 V CB 1.563 33.385 31.823 -0.001 0.000 0.992 262 V HN 0.786 nan 8.190 nan 0.000 0.457 263 R N 1.910 122.463 120.500 0.089 0.000 2.502 263 R HA 0.354 4.681 4.340 -0.020 0.000 0.292 263 R C 1.271 177.570 176.300 -0.002 0.000 0.998 263 R CA 1.355 57.447 56.100 -0.014 0.000 1.056 263 R CB -0.196 30.117 30.300 0.021 0.000 0.939 263 R HN 1.164 nan 8.270 nan 0.000 0.411 264 G N 1.784 110.567 108.800 -0.029 0.000 2.349 264 G HA2 -0.366 3.582 3.960 -0.020 0.000 0.213 264 G HA3 -0.366 3.582 3.960 -0.020 0.000 0.213 264 G C 0.832 175.729 174.900 -0.004 0.000 1.044 264 G CA 0.369 45.465 45.100 -0.006 0.000 0.633 264 G HN 0.671 nan 8.290 nan 0.000 0.506 265 S N -0.269 115.420 115.700 -0.019 0.000 2.406 265 S HA 0.222 4.680 4.470 -0.020 0.000 0.228 265 S C 1.003 175.608 174.600 0.009 0.000 1.020 265 S CA 1.795 60.000 58.200 0.010 0.000 0.965 265 S CB 0.029 63.243 63.200 0.023 0.000 0.798 265 S HN 0.821 nan 8.310 nan 0.000 0.488 266 T N 3.758 118.279 114.554 -0.054 0.000 3.042 266 T HA 0.430 4.768 4.350 -0.020 0.000 0.356 266 T C -0.584 174.106 174.700 -0.016 0.000 1.233 266 T CA -0.656 61.428 62.100 -0.026 0.000 1.038 266 T CB 0.517 69.336 68.868 -0.080 0.000 1.089 266 T HN 0.129 nan 8.240 nan 0.000 0.531 267 R N 2.599 123.104 120.500 0.009 0.000 2.346 267 R HA 0.461 4.788 4.340 -0.020 0.000 0.311 267 R C 0.823 177.135 176.300 0.019 0.000 0.983 267 R CA -0.517 55.589 56.100 0.010 0.000 0.880 267 R CB 1.026 31.334 30.300 0.014 0.000 1.100 267 R HN 0.681 nan 8.270 nan 0.000 0.453 268 T N -2.318 112.248 114.554 0.020 0.000 2.754 268 T HA 0.062 4.400 4.350 -0.020 0.000 0.286 268 T C 1.648 176.361 174.700 0.021 0.000 0.997 268 T CA -0.526 61.589 62.100 0.026 0.000 0.982 268 T CB 0.761 69.651 68.868 0.036 0.000 1.027 268 T HN 0.385 nan 8.240 nan 0.000 0.529 269 V N -1.628 118.298 119.914 0.019 0.000 2.913 269 V HA 0.050 4.158 4.120 -0.020 0.000 0.260 269 V C 1.552 177.654 176.094 0.013 0.000 1.098 269 V CA 1.178 63.486 62.300 0.013 0.000 1.121 269 V CB -1.234 30.594 31.823 0.008 0.000 0.714 269 V HN 0.814 nan 8.190 nan 0.000 0.487 270 E N 0.443 120.653 120.200 0.016 0.000 2.476 270 E HA 0.183 4.521 4.350 -0.020 0.000 0.191 270 E C 0.545 177.156 176.600 0.018 0.000 1.064 270 E CA 0.265 56.675 56.400 0.016 0.000 0.866 270 E CB -0.303 29.408 29.700 0.018 0.000 0.952 270 E HN 0.782 nan 8.360 nan 0.000 0.492 271 E N 0.504 120.714 120.200 0.017 0.000 2.416 271 E HA -0.196 4.141 4.350 -0.020 0.000 0.249 271 E C -0.608 176.002 176.600 0.017 0.000 1.124 271 E CA 0.418 56.827 56.400 0.016 0.000 0.732 271 E CB -0.715 28.993 29.700 0.014 0.000 1.286 271 E HN 0.099 nan 8.360 nan 0.000 0.394 272 K N 0.288 120.701 120.400 0.021 0.000 2.203 272 K HA 0.429 4.736 4.320 -0.020 0.000 0.251 272 K C -0.016 176.587 176.600 0.005 0.000 0.944 272 K CA -0.719 55.580 56.287 0.021 0.000 0.829 272 K CB 1.906 34.433 32.500 0.044 0.000 1.125 272 K HN -0.123 nan 8.250 nan 0.000 0.430 273 S N 1.691 117.382 115.700 -0.016 0.000 2.474 273 S HA 0.029 4.487 4.470 -0.020 0.000 0.276 273 S C -0.286 174.270 174.600 -0.072 0.000 1.227 273 S CA -0.360 57.811 58.200 -0.048 0.000 1.050 273 S CB 0.359 63.519 63.200 -0.068 0.000 0.939 273 S HN 0.329 nan 8.310 nan 0.000 0.490 274 D N 3.414 123.770 120.400 -0.073 0.000 2.316 274 D HA 0.366 4.994 4.640 -0.020 0.000 0.245 274 D C -0.564 175.650 176.300 -0.143 0.000 1.171 274 D CA -0.110 53.838 54.000 -0.086 0.000 0.856 274 D CB 0.336 41.106 40.800 -0.051 0.000 1.090 274 D HN 0.358 nan 8.370 nan 0.000 0.476 275 L N 1.845 122.967 121.223 -0.168 0.000 2.323 275 L HA 0.433 4.761 4.340 -0.020 0.000 0.265 275 L C 0.580 177.400 176.870 -0.082 0.000 1.012 275 L CA -1.053 53.662 54.840 -0.209 0.000 0.820 275 L CB 1.881 43.653 42.059 -0.477 0.000 1.334 275 L HN 0.094 nan 8.230 nan 0.000 0.427 276 T N 1.516 116.097 114.554 0.044 0.000 2.978 276 T HA 0.052 4.390 4.350 -0.020 0.000 0.278 276 T C 1.035 175.867 174.700 0.220 0.000 0.945 276 T CA -0.305 61.857 62.100 0.103 0.000 1.070 276 T CB 0.349 69.293 68.868 0.127 0.000 0.948 276 T HN 0.475 nan 8.240 nan 0.000 0.617 277 Q N 1.884 121.768 119.800 0.141 0.000 2.079 277 Q HA -0.032 4.296 4.340 -0.020 0.000 0.200 277 Q C 0.410 176.711 176.000 0.502 0.000 0.974 277 Q CA 1.404 57.380 55.803 0.287 0.000 0.840 277 Q CB -0.003 28.888 28.738 0.254 0.000 0.898 277 Q HN 0.924 nan 8.270 nan 0.000 0.430 278 Y N -3.312 117.194 120.300 0.343 0.000 2.597 278 Y HA 0.609 5.147 4.550 -0.021 0.000 0.340 278 Y C -1.143 174.935 175.900 0.296 0.000 1.097 278 Y CA -1.195 57.130 58.100 0.374 0.000 1.037 278 Y CB 1.182 39.959 38.460 0.528 0.000 1.305 278 Y HN -0.338 nan 8.280 nan 0.000 0.463 279 T N 2.916 117.745 114.554 0.458 0.000 2.815 279 T HA 0.510 4.848 4.350 -0.020 0.000 0.289 279 T C -0.687 174.261 174.700 0.413 0.000 1.000 279 T CA -0.767 61.506 62.100 0.288 0.000 0.958 279 T CB 0.700 69.699 68.868 0.220 0.000 0.944 279 T HN 0.850 nan 8.240 nan 0.000 0.442 280 S N 1.484 117.361 115.700 0.295 0.000 2.608 280 S HA 0.759 5.217 4.470 -0.020 0.000 0.291 280 S C -0.328 174.144 174.600 -0.212 0.000 1.146 280 S CA -0.841 57.428 58.200 0.114 0.000 1.043 280 S CB 1.468 64.726 63.200 0.098 0.000 1.037 280 S HN 0.837 nan 8.310 nan 0.000 0.520 281 C N 4.033 123.114 119.300 -0.365 0.000 2.607 281 C HA 0.630 5.078 4.460 -0.020 0.000 0.350 281 C C -1.033 173.747 174.990 -0.350 0.000 1.101 281 C CA -0.542 58.093 59.018 -0.638 0.000 1.282 281 C CB 0.056 27.247 27.740 -0.914 0.000 1.825 281 C HN 1.008 nan 8.230 nan 0.000 0.460 282 M N 5.658 125.077 119.600 -0.302 0.000 2.101 282 M HA 0.301 4.768 4.480 -0.020 0.000 0.340 282 M C -0.082 176.235 176.300 0.028 0.000 1.057 282 M CA -0.126 55.128 55.300 -0.077 0.000 0.984 282 M CB 1.245 33.870 32.600 0.043 0.000 1.560 282 M HN 0.722 nan 8.290 nan 0.000 0.435 283 C N 6.026 125.388 119.300 0.103 0.000 2.492 283 C HA 0.228 4.675 4.460 -0.020 0.000 0.362 283 C C 1.639 176.686 174.990 0.096 0.000 1.207 283 C CA -0.444 58.653 59.018 0.130 0.000 1.626 283 C CB -1.384 26.495 27.740 0.231 0.000 2.239 283 C HN 1.032 nan 8.230 nan 0.000 0.547 284 L N 3.499 124.786 121.223 0.107 0.000 2.046 284 L HA -0.091 4.236 4.340 -0.020 0.000 0.208 284 L C 2.460 179.362 176.870 0.054 0.000 1.077 284 L CA 1.549 56.437 54.840 0.079 0.000 0.747 284 L CB -0.444 41.658 42.059 0.071 0.000 0.896 284 L HN 0.607 nan 8.230 nan 0.000 0.432 285 E N 0.490 120.736 120.200 0.076 0.000 2.077 285 E HA -0.180 4.158 4.350 -0.020 0.000 0.193 285 E C 2.052 178.675 176.600 0.038 0.000 0.989 285 E CA 1.249 57.683 56.400 0.057 0.000 0.800 285 E CB 0.021 29.768 29.700 0.078 0.000 0.746 285 E HN 0.343 nan 8.360 nan 0.000 0.452 286 K N -1.295 119.133 120.400 0.046 0.000 2.379 286 K HA 0.161 4.468 4.320 -0.020 0.000 0.194 286 K C 0.704 177.309 176.600 0.008 0.000 1.031 286 K CA 0.500 56.805 56.287 0.030 0.000 1.037 286 K CB 0.687 33.215 32.500 0.046 0.000 0.824 286 K HN 0.226 nan 8.250 nan 0.000 0.516 287 G N 2.307 111.115 108.800 0.013 0.000 2.221 287 G HA2 -0.254 3.693 3.960 -0.020 0.000 0.265 287 G HA3 -0.254 3.693 3.960 -0.020 0.000 0.265 287 G C -0.095 174.791 174.900 -0.024 0.000 1.041 287 G CA -0.027 45.079 45.100 0.010 0.000 0.807 287 G HN 0.232 nan 8.290 nan 0.000 0.502 288 I N -0.376 120.146 120.570 -0.079 0.000 2.354 288 I HA 0.373 4.531 4.170 -0.020 0.000 0.292 288 I C -0.003 175.969 176.117 -0.243 0.000 0.989 288 I CA -1.244 59.906 61.300 -0.250 0.000 1.188 288 I CB 1.465 39.158 38.000 -0.511 0.000 1.342 288 I HN 0.114 nan 8.210 nan 0.000 0.457 289 Y N 7.230 127.359 120.300 -0.285 0.000 2.518 289 Y HA 0.357 4.895 4.550 -0.020 0.000 0.344 289 Y C -0.833 174.989 175.900 -0.130 0.000 0.982 289 Y CA -0.370 57.651 58.100 -0.132 0.000 1.234 289 Y CB 0.119 38.553 38.460 -0.043 0.000 1.114 289 Y HN 0.341 nan 8.280 nan 0.000 0.515 290 Y N 5.819 126.076 120.300 -0.072 0.000 2.299 290 Y HA 0.394 4.932 4.550 -0.020 0.000 0.326 290 Y C -0.542 175.424 175.900 0.110 0.000 1.164 290 Y CA -0.408 57.715 58.100 0.038 0.000 1.234 290 Y CB 0.740 39.221 38.460 0.035 0.000 1.219 290 Y HN 0.549 nan 8.280 nan 0.000 0.497 291 Y N 0.741 121.177 120.300 0.228 0.000 2.604 291 Y HA 0.578 5.116 4.550 -0.020 0.000 0.331 291 Y C -1.885 174.142 175.900 0.212 0.000 1.158 291 Y CA -1.724 56.533 58.100 0.263 0.000 1.056 291 Y CB 1.106 39.718 38.460 0.254 0.000 1.330 291 Y HN 0.618 nan 8.280 nan 0.000 0.457 292 N N 0.375 119.178 118.700 0.171 0.000 2.455 292 N HA 0.693 5.421 4.740 -0.020 0.000 0.278 292 N C -1.109 174.515 175.510 0.190 0.000 1.291 292 N CA -0.107 52.908 53.050 -0.058 0.000 0.780 292 N CB 2.040 40.468 38.487 -0.097 0.000 1.520 292 N HN 1.031 nan 8.380 nan 0.000 0.486 293 T N -3.560 111.035 114.554 0.069 0.000 2.870 293 T HA 0.305 4.643 4.350 -0.020 0.000 0.277 293 T C 0.559 175.373 174.700 0.190 0.000 1.000 293 T CA -0.553 61.668 62.100 0.202 0.000 0.982 293 T CB 0.740 69.633 68.868 0.042 0.000 1.249 293 T HN 0.450 nan 8.240 nan 0.000 0.589 294 Y N 0.751 121.142 120.300 0.151 0.000 2.263 294 Y HA 0.040 4.578 4.550 -0.021 0.000 0.292 294 Y C 2.395 178.331 175.900 0.061 0.000 1.130 294 Y CA 1.769 59.929 58.100 0.101 0.000 1.179 294 Y CB -0.128 38.397 38.460 0.109 0.000 0.998 294 Y HN 0.746 nan 8.280 nan 0.000 0.532 295 E N -0.148 120.193 120.200 0.234 0.000 2.112 295 E HA -0.071 4.267 4.350 -0.020 0.000 0.190 295 E C 0.174 176.787 176.600 0.021 0.000 0.979 295 E CA 0.819 57.300 56.400 0.134 0.000 0.814 295 E CB -0.030 29.756 29.700 0.144 0.000 0.762 295 E HN 0.168 nan 8.360 nan 0.000 0.460 296 N N 0.784 119.477 118.700 -0.012 0.000 2.483 296 N HA 0.050 4.777 4.740 -0.020 0.000 0.267 296 N C -0.311 175.135 175.510 -0.108 0.000 0.998 296 N CA -0.356 52.651 53.050 -0.072 0.000 0.918 296 N CB 0.575 39.005 38.487 -0.094 0.000 1.215 296 N HN -0.052 nan 8.380 nan 0.000 0.500 297 N N 2.674 121.299 118.700 -0.124 0.000 2.422 297 N HA -0.064 4.664 4.740 -0.020 0.000 0.181 297 N C 0.128 175.511 175.510 -0.212 0.000 1.080 297 N CA 0.181 53.141 53.050 -0.150 0.000 0.893 297 N CB -0.040 38.358 38.487 -0.149 0.000 0.973 297 N HN 0.656 nan 8.380 nan 0.000 0.456 298 Q N 0.928 120.606 119.800 -0.203 0.000 2.330 298 Q HA 0.125 4.453 4.340 -0.020 0.000 0.279 298 Q C -0.340 175.486 176.000 -0.290 0.000 1.024 298 Q CA -0.209 55.456 55.803 -0.230 0.000 0.900 298 Q CB 0.593 29.226 28.738 -0.175 0.000 1.221 298 Q HN 0.278 nan 8.270 nan 0.000 0.396 299 I N 4.614 124.984 120.570 -0.334 0.000 2.587 299 I HA -0.030 4.127 4.170 -0.020 0.000 0.284 299 I C 0.028 176.021 176.117 -0.206 0.000 1.134 299 I CA 0.106 61.212 61.300 -0.323 0.000 1.410 299 I CB 0.216 37.984 38.000 -0.386 0.000 1.392 299 I HN 0.521 nan 8.210 nan 0.000 0.545 300 N N 6.079 124.618 118.700 -0.269 0.000 2.400 300 N HA 0.574 5.301 4.740 -0.020 0.000 0.288 300 N C -0.691 174.810 175.510 -0.016 0.000 1.024 300 N CA -0.467 52.449 53.050 -0.223 0.000 0.894 300 N CB 2.170 40.369 38.487 -0.479 0.000 1.173 300 N HN 0.612 nan 8.380 nan 0.000 0.487 301 A N 2.465 125.284 122.820 -0.001 0.000 2.303 301 A HA 0.656 4.964 4.320 -0.020 0.000 0.320 301 A C -0.384 177.115 177.584 -0.142 0.000 1.192 301 A CA -0.561 51.424 52.037 -0.087 0.000 0.821 301 A CB 0.182 19.118 19.000 -0.106 0.000 1.188 301 A HN 0.592 nan 8.150 nan 0.000 0.492 302 I N 2.377 122.852 120.570 -0.158 0.000 2.355 302 I HA 0.257 4.414 4.170 -0.020 0.000 0.288 302 I C -0.455 175.528 176.117 -0.223 0.000 0.999 302 I CA -0.098 61.041 61.300 -0.268 0.000 1.163 302 I CB 1.784 39.547 38.000 -0.396 0.000 1.316 302 I HN 0.559 nan 8.210 nan 0.000 0.454 303 D N 6.604 126.873 120.400 -0.219 0.000 2.274 303 D HA 0.208 4.835 4.640 -0.020 0.000 0.239 303 D C 0.858 177.066 176.300 -0.153 0.000 1.104 303 D CA -0.437 53.465 54.000 -0.163 0.000 0.840 303 D CB 1.333 42.053 40.800 -0.134 0.000 1.100 303 D HN 0.619 nan 8.370 nan 0.000 0.477 304 M N 3.044 122.588 119.600 -0.094 0.000 2.419 304 M HA 0.002 4.470 4.480 -0.020 0.000 0.264 304 M C 0.077 176.324 176.300 -0.089 0.000 1.082 304 M CA 0.879 56.127 55.300 -0.086 0.000 1.119 304 M CB 0.127 32.784 32.600 0.095 0.000 1.398 304 M HN 0.045 nan 8.290 nan 0.000 0.453 305 N N 1.725 120.391 118.700 -0.056 0.000 2.467 305 N HA 0.012 4.739 4.740 -0.020 0.000 0.184 305 N C 0.510 175.985 175.510 -0.059 0.000 1.106 305 N CA 0.699 53.728 53.050 -0.035 0.000 0.892 305 N CB -0.034 38.443 38.487 -0.017 0.000 0.969 305 N HN 0.581 nan 8.380 nan 0.000 0.454 306 K N 0.495 120.836 120.400 -0.097 0.000 2.446 306 K HA 0.144 4.452 4.320 -0.020 0.000 0.203 306 K C -0.098 176.422 176.600 -0.134 0.000 1.027 306 K CA 0.139 56.370 56.287 -0.094 0.000 1.166 306 K CB 0.546 32.994 32.500 -0.087 0.000 0.869 306 K HN 0.073 nan 8.250 nan 0.000 0.504 307 E N 0.541 120.620 120.200 -0.201 0.000 2.320 307 E HA 0.124 4.462 4.350 -0.020 0.000 0.264 307 E C -1.043 175.486 176.600 -0.118 0.000 0.923 307 E CA -0.888 55.336 56.400 -0.293 0.000 0.796 307 E CB 1.293 30.476 29.700 -0.862 0.000 1.262 307 E HN -0.089 nan 8.360 nan 0.000 0.428 308 N N 1.602 120.287 118.700 -0.024 0.000 2.402 308 N HA 0.059 4.786 4.740 -0.020 0.000 0.259 308 N C 0.672 176.321 175.510 0.232 0.000 1.167 308 N CA 0.141 53.243 53.050 0.087 0.000 0.949 308 N CB 0.074 38.610 38.487 0.081 0.000 1.212 308 N HN 0.410 nan 8.380 nan 0.000 0.493 309 L N 1.337 122.686 121.223 0.210 0.000 2.362 309 L HA -0.003 4.324 4.340 -0.020 0.000 0.219 309 L C 0.468 177.433 176.870 0.157 0.000 1.134 309 L CA 0.761 55.757 54.840 0.259 0.000 0.807 309 L CB -0.021 42.145 42.059 0.178 0.000 0.927 309 L HN 0.464 nan 8.230 nan 0.000 0.447 310 D N 0.390 120.862 120.400 0.121 0.000 2.427 310 D HA 0.134 4.762 4.640 -0.020 0.000 0.224 310 D C 1.047 177.403 176.300 0.093 0.000 1.157 310 D CA 0.132 54.182 54.000 0.083 0.000 0.828 310 D CB 0.389 41.224 40.800 0.058 0.000 0.974 310 D HN 0.176 nan 8.370 nan 0.000 0.498 311 G N 0.718 109.597 108.800 0.132 0.000 2.683 311 G HA2 -0.069 3.879 3.960 -0.020 0.000 0.260 311 G HA3 -0.069 3.879 3.960 -0.020 0.000 0.260 311 G C 0.820 175.801 174.900 0.136 0.000 1.238 311 G CA -0.230 44.952 45.100 0.136 0.000 0.934 311 G HN 0.084 nan 8.290 nan 0.000 0.534 312 N N -1.708 117.077 118.700 0.142 0.000 2.227 312 N HA 0.086 4.814 4.740 -0.020 0.000 0.196 312 N C 0.347 176.033 175.510 0.292 0.000 1.142 312 N CA 0.187 53.344 53.050 0.178 0.000 0.887 312 N CB 0.570 39.118 38.487 0.101 0.000 1.022 312 N HN 0.590 nan 8.380 nan 0.000 0.500 313 E N -0.222 120.091 120.200 0.188 0.000 2.320 313 E HA 0.297 4.635 4.350 -0.020 0.000 0.264 313 E C -0.718 175.816 176.600 -0.111 0.000 0.923 313 E CA -0.958 55.521 56.400 0.132 0.000 0.796 313 E CB 1.872 31.621 29.700 0.083 0.000 1.262 313 E HN -0.018 nan 8.360 nan 0.000 0.428 314 I N 2.177 122.615 120.570 -0.220 0.000 2.416 314 I HA 0.142 4.300 4.170 -0.020 0.000 0.288 314 I C 0.154 176.204 176.117 -0.111 0.000 1.051 314 I CA -0.257 60.862 61.300 -0.303 0.000 1.375 314 I CB 0.292 38.101 38.000 -0.318 0.000 1.407 314 I HN 0.340 nan 8.210 nan 0.000 0.516 315 K N 5.422 125.819 120.400 -0.005 0.000 2.185 315 K HA 0.486 4.794 4.320 -0.020 0.000 0.269 315 K C -0.342 176.116 176.600 -0.237 0.000 0.987 315 K CA -0.390 55.844 56.287 -0.087 0.000 0.865 315 K CB 1.029 33.527 32.500 -0.003 0.000 1.090 315 K HN 0.785 nan 8.250 nan 0.000 0.450 316 T N 0.479 114.800 114.554 -0.390 0.000 2.932 316 T HA 0.561 4.898 4.350 -0.020 0.000 0.289 316 T C -0.940 173.397 174.700 -0.606 0.000 1.039 316 T CA -0.680 61.200 62.100 -0.365 0.000 1.024 316 T CB 0.654 69.405 68.868 -0.195 0.000 1.090 316 T HN 0.360 nan 8.240 nan 0.000 0.496 317 Y N -0.098 120.178 120.300 -0.040 0.000 2.406 317 Y HA 0.484 5.021 4.550 -0.021 0.000 0.340 317 Y C 0.406 176.303 175.900 -0.005 0.000 0.975 317 Y CA -1.347 56.742 58.100 -0.018 0.000 1.056 317 Y CB 1.789 40.243 38.460 -0.010 0.000 1.210 317 Y HN 0.507 nan 8.280 nan 0.000 0.448 318 K N 2.982 123.475 120.400 0.156 0.000 2.436 318 K HA -0.041 4.267 4.320 -0.020 0.000 0.282 318 K C -0.776 175.932 176.600 0.181 0.000 1.044 318 K CA -0.026 56.335 56.287 0.123 0.000 1.028 318 K CB -0.004 32.550 32.500 0.091 0.000 0.919 318 K HN 0.827 nan 8.250 nan 0.000 0.474 319 Y N 5.082 125.400 120.300 0.030 0.000 2.745 319 Y HA -0.114 4.424 4.550 -0.021 0.000 0.335 319 Y C 0.499 176.479 175.900 0.133 0.000 1.212 319 Y CA 0.326 58.462 58.100 0.060 0.000 1.535 319 Y CB 0.063 38.495 38.460 -0.047 0.000 1.220 319 Y HN 0.482 nan 8.280 nan 0.000 0.531 320 N N 6.846 125.482 118.700 -0.107 0.000 2.402 320 N HA 0.022 4.750 4.740 -0.020 0.000 0.252 320 N C -0.642 174.748 175.510 -0.200 0.000 1.118 320 N CA -0.132 52.854 53.050 -0.107 0.000 0.945 320 N CB 0.341 38.764 38.487 -0.106 0.000 1.147 320 N HN 0.770 nan 8.380 nan 0.000 0.495 321 K N 1.082 121.456 120.400 -0.044 0.000 3.045 321 K HA 0.231 4.539 4.320 -0.020 0.000 0.211 321 K C -0.783 175.840 176.600 0.038 0.000 1.141 321 K CA -0.564 55.738 56.287 0.025 0.000 1.036 321 K CB 0.011 32.610 32.500 0.166 0.000 0.851 321 K HN 0.083 nan 8.250 nan 0.000 0.462 322 T N 1.914 116.470 114.554 0.003 0.000 2.864 322 T HA 0.185 4.522 4.350 -0.020 0.000 0.299 322 T C -0.716 173.975 174.700 -0.015 0.000 1.011 322 T CA -0.687 61.417 62.100 0.008 0.000 0.975 322 T CB 1.218 70.093 68.868 0.012 0.000 0.962 322 T HN 0.247 nan 8.240 nan 0.000 0.448 323 L N 3.636 124.853 121.223 -0.010 0.000 2.559 323 L HA 0.320 4.648 4.340 -0.020 0.000 0.274 323 L C 0.428 177.281 176.870 -0.029 0.000 1.205 323 L CA 0.636 55.458 54.840 -0.029 0.000 0.907 323 L CB 0.604 42.649 42.059 -0.024 0.000 1.153 323 L HN 0.614 nan 8.230 nan 0.000 0.490 324 S N 5.750 121.419 115.700 -0.051 0.000 2.448 324 S HA 0.646 5.104 4.470 -0.020 0.000 0.320 324 S C -0.442 174.123 174.600 -0.059 0.000 1.071 324 S CA -0.682 57.492 58.200 -0.043 0.000 1.113 324 S CB -0.096 63.070 63.200 -0.058 0.000 0.972 324 S HN 0.465 nan 8.310 nan 0.000 0.465 325 I N 4.649 125.189 120.570 -0.050 0.000 2.412 325 I HA 0.380 4.537 4.170 -0.020 0.000 0.296 325 I C 0.184 176.228 176.117 -0.121 0.000 0.987 325 I CA -0.654 60.567 61.300 -0.132 0.000 1.180 325 I CB 1.655 39.514 38.000 -0.235 0.000 1.340 325 I HN 0.583 nan 8.210 nan 0.000 0.455 326 N N 4.745 123.364 118.700 -0.135 0.000 2.408 326 N HA 0.118 4.846 4.740 -0.020 0.000 0.257 326 N C -0.767 174.662 175.510 -0.134 0.000 1.064 326 N CA -0.159 52.848 53.050 -0.072 0.000 0.952 326 N CB 0.406 38.861 38.487 -0.054 0.000 1.093 326 N HN 0.427 nan 8.380 nan 0.000 0.490 327 H N 3.772 122.829 119.070 -0.023 0.000 2.782 327 H HA 0.127 4.670 4.556 -0.021 0.000 0.285 327 H C 0.886 176.204 175.328 -0.017 0.000 1.093 327 H CA -0.407 55.630 56.048 -0.019 0.000 1.410 327 H CB 1.092 30.844 29.762 -0.016 0.000 1.439 327 H HN 0.363 nan 8.280 nan 0.000 0.469 328 V N 3.333 123.276 119.914 0.048 0.000 2.488 328 V HA -0.170 3.938 4.120 -0.020 0.000 0.246 328 V C 1.255 177.369 176.094 0.034 0.000 1.046 328 V CA 1.274 63.588 62.300 0.025 0.000 1.053 328 V CB -0.330 31.492 31.823 -0.003 0.000 0.679 328 V HN 0.738 nan 8.190 nan 0.000 0.458 329 N N 0.000 118.727 118.700 0.046 0.000 1.763 329 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 329 N CA 0.000 53.071 53.050 0.035 0.000 0.885 329 N CB 0.000 38.500 38.487 0.022 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667