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 1xqk_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSFGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI GR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.563 175.510 0.088 0.000 1.280 2 N CA 0.000 53.094 53.050 0.073 0.000 0.885 2 N CB 0.000 38.541 38.487 0.090 0.000 1.341 3 D N 1.282 121.738 120.400 0.092 0.000 2.450 3 D HA 0.685 5.325 4.640 0.000 0.000 0.238 3 D C -0.808 175.555 176.300 0.105 0.000 1.020 3 D CA 0.004 54.022 54.000 0.030 0.000 1.010 3 D CB 1.774 42.529 40.800 -0.075 0.000 1.342 3 D HN 0.350 nan 8.370 nan 0.000 0.530 4 F N -1.242 118.492 119.950 -0.361 0.000 2.645 4 F HA 0.511 5.038 4.527 0.000 0.000 0.310 4 F C -0.739 174.674 175.800 -0.645 0.000 1.102 4 F CA -0.818 57.004 58.000 -0.296 0.000 0.952 4 F CB 1.125 40.052 39.000 -0.123 0.000 1.326 4 F HN 0.207 nan 8.300 nan 0.000 0.456 5 H N -0.126 118.982 119.070 0.063 0.000 2.562 5 H HA 0.434 4.990 4.556 0.000 0.000 0.249 5 H C -0.677 174.669 175.328 0.031 0.000 1.195 5 H CA -0.390 55.629 56.048 -0.047 0.000 0.938 5 H CB 0.537 30.278 29.762 -0.035 0.000 1.891 5 H HN 0.635 nan 8.280 nan 0.000 0.595 6 R N 0.536 121.149 120.500 0.188 0.000 2.604 6 R HA 0.199 4.539 4.340 0.000 0.000 0.281 6 R C -1.198 175.268 176.300 0.276 0.000 1.020 6 R CA -0.686 55.529 56.100 0.192 0.000 0.899 6 R CB 1.214 31.624 30.300 0.184 0.000 1.205 6 R HN 0.081 nan 8.270 nan 0.000 0.450 7 D N 2.870 123.400 120.400 0.217 0.000 2.982 7 D HA 0.118 4.758 4.640 0.000 0.000 0.238 7 D C -0.823 175.794 176.300 0.527 0.000 1.168 7 D CA 0.637 54.836 54.000 0.332 0.000 0.947 7 D CB 0.625 41.556 40.800 0.219 0.000 1.147 7 D HN 0.344 nan 8.370 nan 0.000 0.450 8 T N 0.661 115.552 114.554 0.562 0.000 2.971 8 T HA 0.552 4.902 4.350 0.000 0.000 0.304 8 T C -0.915 174.029 174.700 0.407 0.000 1.038 8 T CA -0.860 61.449 62.100 0.347 0.000 1.007 8 T CB 1.515 70.430 68.868 0.078 0.000 1.055 8 T HN 0.363 nan 8.240 nan 0.000 0.451 9 W N 1.508 122.726 121.300 -0.136 0.000 2.982 9 W HA 0.788 5.448 4.660 0.000 0.000 0.344 9 W C -1.995 174.374 176.519 -0.249 0.000 1.215 9 W CA -1.328 55.850 57.345 -0.278 0.000 1.182 9 W CB 0.435 29.658 29.460 -0.395 0.000 1.437 9 W HN 0.792 nan 8.180 nan 0.000 0.570 10 A N 1.115 123.769 122.820 -0.277 0.000 2.355 10 A HA 0.811 5.131 4.320 0.000 0.000 0.324 10 A C -1.097 176.282 177.584 -0.342 0.000 1.117 10 A CA -0.863 50.838 52.037 -0.561 0.000 0.785 10 A CB 1.545 20.085 19.000 -0.766 0.000 1.254 10 A HN 0.630 nan 8.150 nan 0.000 0.453 11 E N 0.530 120.501 120.200 -0.382 0.000 2.187 11 E HA 0.520 4.870 4.350 0.000 0.000 0.268 11 E C -1.475 174.965 176.600 -0.265 0.000 0.896 11 E CA -0.754 55.591 56.400 -0.092 0.000 0.766 11 E CB 2.389 32.201 29.700 0.187 0.000 1.142 11 E HN 0.310 nan 8.360 nan 0.000 0.408 12 V N 2.745 122.558 119.914 -0.169 0.000 2.350 12 V HA 0.099 4.219 4.120 0.000 0.000 0.285 12 V C -0.496 175.721 176.094 0.206 0.000 1.014 12 V CA -0.787 61.503 62.300 -0.017 0.000 0.831 12 V CB 1.457 33.247 31.823 -0.055 0.000 1.000 12 V HN 0.639 nan 8.190 nan 0.000 0.433 13 D N 4.525 125.036 120.400 0.185 0.000 2.393 13 D HA 0.218 4.858 4.640 0.000 0.000 0.232 13 D C 1.008 177.439 176.300 0.218 0.000 1.192 13 D CA -0.033 54.079 54.000 0.187 0.000 0.882 13 D CB 1.153 41.995 40.800 0.071 0.000 1.038 13 D HN 0.460 nan 8.370 nan 0.000 0.499 14 L N 2.560 123.933 121.223 0.251 0.000 2.362 14 L HA -0.107 4.233 4.340 0.000 0.000 0.219 14 L C 1.420 178.373 176.870 0.138 0.000 1.134 14 L CA 0.544 55.505 54.840 0.202 0.000 0.807 14 L CB -0.026 42.141 42.059 0.179 0.000 0.927 14 L HN 0.291 nan 8.230 nan 0.000 0.447 15 D N 0.305 120.765 120.400 0.101 0.000 2.144 15 D HA -0.119 4.521 4.640 0.000 0.000 0.200 15 D C 2.238 178.619 176.300 0.135 0.000 0.978 15 D CA 1.317 55.361 54.000 0.074 0.000 0.833 15 D CB 0.099 40.925 40.800 0.042 0.000 0.961 15 D HN 0.281 nan 8.370 nan 0.000 0.470 16 A N 0.863 123.758 122.820 0.125 0.000 1.873 16 A HA -0.125 4.195 4.320 0.000 0.000 0.215 16 A C 2.162 179.815 177.584 0.116 0.000 1.186 16 A CA 0.736 52.845 52.037 0.120 0.000 0.616 16 A CB -0.500 18.570 19.000 0.117 0.000 0.823 16 A HN 0.104 nan 8.150 nan 0.000 0.442 17 I N -1.359 119.279 120.570 0.114 0.000 2.118 17 I HA -0.284 3.886 4.170 0.000 0.000 0.241 17 I C 2.434 178.583 176.117 0.054 0.000 1.070 17 I CA 2.018 63.345 61.300 0.046 0.000 1.327 17 I CB -1.570 36.464 38.000 0.056 0.000 1.034 17 I HN 0.568 nan 8.210 nan 0.000 0.405 18 Y N 2.207 122.509 120.300 0.003 0.000 2.114 18 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 18 Y C 2.376 178.272 175.900 -0.007 0.000 1.165 18 Y CA 2.172 60.268 58.100 -0.007 0.000 1.148 18 Y CB -0.236 38.216 38.460 -0.012 0.000 0.972 18 Y HN 0.240 nan 8.280 nan 0.000 0.504 19 D N -0.261 120.261 120.400 0.202 0.000 2.144 19 D HA -0.178 4.462 4.640 0.000 0.000 0.199 19 D C 1.748 178.035 176.300 -0.023 0.000 0.984 19 D CA 1.262 55.322 54.000 0.100 0.000 0.834 19 D CB -0.422 40.453 40.800 0.125 0.000 0.955 19 D HN 0.440 nan 8.370 nan 0.000 0.465 20 N N 0.218 118.948 118.700 0.051 0.000 2.142 20 N HA -0.093 4.647 4.740 0.000 0.000 0.186 20 N C 1.992 177.576 175.510 0.122 0.000 1.023 20 N CA 0.506 53.656 53.050 0.166 0.000 0.852 20 N CB -0.270 38.338 38.487 0.203 0.000 0.998 20 N HN 0.115 nan 8.380 nan 0.000 0.424 21 V N 1.632 121.542 119.914 -0.006 0.000 2.379 21 V HA -0.099 4.021 4.120 0.000 0.000 0.245 21 V C 2.435 178.351 176.094 -0.296 0.000 1.044 21 V CA 1.216 63.440 62.300 -0.128 0.000 1.036 21 V CB -0.392 31.334 31.823 -0.161 0.000 0.664 21 V HN 0.259 nan 8.190 nan 0.000 0.453 22 E N 0.663 120.632 120.200 -0.386 0.000 2.110 22 E HA -0.225 4.125 4.350 0.000 0.000 0.193 22 E C 2.009 178.419 176.600 -0.316 0.000 0.988 22 E CA 1.077 57.250 56.400 -0.379 0.000 0.804 22 E CB -0.204 29.248 29.700 -0.412 0.000 0.745 22 E HN 0.552 nan 8.360 nan 0.000 0.458 23 N N 0.771 119.224 118.700 -0.411 0.000 2.188 23 N HA -0.148 4.592 4.740 0.000 0.000 0.184 23 N C 1.980 177.157 175.510 -0.555 0.000 1.018 23 N CA 0.627 53.275 53.050 -0.671 0.000 0.858 23 N CB -0.313 37.297 38.487 -1.462 0.000 0.989 23 N HN 0.186 nan 8.380 nan 0.000 0.426 24 L N 1.617 122.607 121.223 -0.389 0.000 2.141 24 L HA -0.062 4.278 4.340 0.000 0.000 0.209 24 L C 2.332 179.060 176.870 -0.237 0.000 1.094 24 L CA 1.461 56.145 54.840 -0.259 0.000 0.763 24 L CB -0.447 41.255 42.059 -0.596 0.000 0.908 24 L HN -0.070 nan 8.230 nan 0.000 0.437 25 R N 0.178 120.531 120.500 -0.245 0.000 2.083 25 R HA -0.134 4.206 4.340 0.000 0.000 0.237 25 R C 2.365 178.587 176.300 -0.131 0.000 1.137 25 R CA 1.892 57.887 56.100 -0.176 0.000 0.951 25 R CB -0.413 29.785 30.300 -0.171 0.000 0.851 25 R HN 0.373 nan 8.270 nan 0.000 0.434 26 R N -0.463 119.953 120.500 -0.141 0.000 2.193 26 R HA -0.004 4.336 4.340 0.000 0.000 0.213 26 R C 2.029 178.285 176.300 -0.074 0.000 1.055 26 R CA 0.901 56.941 56.100 -0.100 0.000 0.995 26 R CB -0.271 29.966 30.300 -0.105 0.000 0.893 26 R HN 0.196 nan 8.270 nan 0.000 0.459 27 L N 0.751 121.930 121.223 -0.073 0.000 2.179 27 L HA 0.053 4.393 4.340 0.000 0.000 0.208 27 L C 0.566 177.425 176.870 -0.019 0.000 1.096 27 L CA 1.255 56.085 54.840 -0.017 0.000 0.779 27 L CB 0.084 42.176 42.059 0.055 0.000 0.922 27 L HN -0.029 nan 8.230 nan 0.000 0.443 28 L N 0.154 121.351 121.223 -0.043 0.000 2.456 28 L HA 0.304 4.644 4.340 0.000 0.000 0.257 28 L C -1.861 174.991 176.870 -0.031 0.000 1.162 28 L CA -2.086 52.736 54.840 -0.031 0.000 0.808 28 L CB -0.216 41.814 42.059 -0.048 0.000 1.136 28 L HN -0.084 nan 8.230 nan 0.000 0.466 29 P HA -0.051 nan 4.420 nan 0.000 0.269 29 P C 0.170 177.444 177.300 -0.044 0.000 1.209 29 P CA -0.074 63.010 63.100 -0.026 0.000 0.776 29 P CB 0.493 32.182 31.700 -0.019 0.000 0.876 30 D N 1.929 122.304 120.400 -0.041 0.000 2.221 30 D HA -0.193 4.447 4.640 0.000 0.000 0.204 30 D C 0.689 176.948 176.300 -0.070 0.000 0.982 30 D CA 1.270 55.243 54.000 -0.046 0.000 0.857 30 D CB 0.050 40.831 40.800 -0.031 0.000 0.934 30 D HN 0.468 nan 8.370 nan 0.000 0.475 31 D N -0.639 119.710 120.400 -0.085 0.000 2.339 31 D HA -0.042 4.598 4.640 0.000 0.000 0.217 31 D C 0.041 176.177 176.300 -0.274 0.000 1.050 31 D CA 0.009 53.924 54.000 -0.142 0.000 0.856 31 D CB -0.333 40.416 40.800 -0.086 0.000 0.922 31 D HN -0.055 nan 8.370 nan 0.000 0.518 32 T N 1.791 116.227 114.554 -0.196 0.000 2.743 32 T HA 0.135 4.485 4.350 0.000 0.000 0.293 32 T C 0.070 174.652 174.700 -0.197 0.000 0.945 32 T CA -0.451 61.541 62.100 -0.179 0.000 1.030 32 T CB 0.942 69.785 68.868 -0.042 0.000 0.912 32 T HN 0.127 nan 8.240 nan 0.000 0.483 33 H N 2.184 121.266 119.070 0.021 0.000 2.603 33 H HA 0.410 4.966 4.556 0.000 0.000 0.370 33 H C 0.121 175.433 175.328 -0.026 0.000 1.225 33 H CA -0.616 55.427 56.048 -0.010 0.000 1.410 33 H CB 0.832 30.587 29.762 -0.012 0.000 1.495 33 H HN 0.467 nan 8.280 nan 0.000 0.602 34 I N 2.344 122.969 120.570 0.092 0.000 2.418 34 I HA 0.172 4.342 4.170 0.000 0.000 0.287 34 I C 0.051 176.170 176.117 0.003 0.000 1.008 34 I CA -0.311 60.996 61.300 0.011 0.000 1.104 34 I CB 1.431 39.394 38.000 -0.062 0.000 1.264 34 I HN 0.253 nan 8.210 nan 0.000 0.438 35 M N 6.608 126.210 119.600 0.003 0.000 2.066 35 M HA 0.589 5.069 4.480 0.000 0.000 0.340 35 M C -0.434 175.875 176.300 0.015 0.000 1.053 35 M CA -0.457 54.825 55.300 -0.030 0.000 0.983 35 M CB 1.117 33.660 32.600 -0.095 0.000 1.520 35 M HN 0.679 nan 8.290 nan 0.000 0.428 36 A N 5.146 127.964 122.820 -0.004 0.000 2.409 36 A HA 0.495 4.815 4.320 0.000 0.000 0.267 36 A C -0.459 177.114 177.584 -0.019 0.000 1.127 36 A CA -0.541 51.495 52.037 -0.001 0.000 0.795 36 A CB 0.157 19.135 19.000 -0.037 0.000 1.061 36 A HN 0.691 nan 8.150 nan 0.000 0.502 37 V N 4.447 124.350 119.914 -0.018 0.000 2.389 37 V HA 0.228 4.348 4.120 0.000 0.000 0.264 37 V C 0.795 176.899 176.094 0.016 0.000 1.049 37 V CA 0.265 62.578 62.300 0.021 0.000 0.932 37 V CB 0.830 32.709 31.823 0.093 0.000 1.011 37 V HN 0.943 nan 8.190 nan 0.000 0.475 38 V N 2.458 122.408 119.914 0.059 0.000 2.915 38 V HA 0.316 4.436 4.120 0.000 0.000 0.364 38 V C 0.672 176.849 176.094 0.138 0.000 1.354 38 V CA -0.725 61.639 62.300 0.106 0.000 1.213 38 V CB -0.632 31.228 31.823 0.061 0.000 1.268 38 V HN 0.832 nan 8.190 nan 0.000 0.557 39 K N 0.817 121.328 120.400 0.186 0.000 2.187 39 K HA 0.631 4.951 4.320 0.000 0.000 0.247 39 K C 0.759 177.470 176.600 0.186 0.000 1.019 39 K CA 0.220 56.587 56.287 0.132 0.000 0.893 39 K CB 0.458 33.040 32.500 0.137 0.000 1.025 39 K HN 1.218 nan 8.250 nan 0.000 0.500 40 A N 1.300 124.180 122.820 0.101 0.000 2.739 40 A HA -0.247 4.073 4.320 0.000 0.000 0.296 40 A C 0.375 178.039 177.584 0.133 0.000 1.488 40 A CA 1.079 53.182 52.037 0.111 0.000 0.746 40 A CB -2.493 16.549 19.000 0.070 0.000 1.047 40 A HN 1.068 nan 8.150 nan 0.000 0.477 41 N N -2.380 116.386 118.700 0.111 0.000 2.725 41 N HA 0.062 4.802 4.740 0.000 0.000 0.251 41 N C 0.431 176.057 175.510 0.195 0.000 1.031 41 N CA 2.383 55.514 53.050 0.136 0.000 0.720 41 N CB -1.587 36.989 38.487 0.147 0.000 0.930 41 N HN 2.398 nan 8.380 nan 0.000 0.543 42 A N 0.167 123.109 122.820 0.204 0.000 2.667 42 A HA -0.196 4.124 4.320 0.000 0.000 0.298 42 A C 0.628 178.270 177.584 0.096 0.000 1.483 42 A CA 1.122 53.299 52.037 0.234 0.000 0.738 42 A CB -2.325 16.853 19.000 0.298 0.000 1.067 42 A HN 1.307 nan 8.150 nan 0.000 0.451 43 Y N -2.814 117.391 120.300 -0.158 0.000 3.491 43 Y HA -0.147 4.403 4.550 0.000 0.000 0.215 43 Y C 1.983 177.848 175.900 -0.059 0.000 1.219 43 Y CA 1.962 59.900 58.100 -0.271 0.000 1.485 43 Y CB -1.867 36.098 38.460 -0.824 0.000 1.450 43 Y HN 2.436 nan 8.280 nan 0.000 0.603 44 G N -1.659 107.255 108.800 0.190 0.000 2.162 44 G HA2 -0.397 3.563 3.960 0.000 0.000 0.260 44 G HA3 -0.397 3.563 3.960 0.000 0.000 0.260 44 G C 0.548 175.610 174.900 0.269 0.000 0.976 44 G CA 0.663 45.863 45.100 0.167 0.000 0.655 44 G HN 0.631 nan 8.290 nan 0.000 0.533 45 H N -0.118 119.073 119.070 0.203 0.000 2.592 45 H HA 0.467 5.023 4.556 0.000 0.000 0.265 45 H C 1.549 177.143 175.328 0.445 0.000 0.955 45 H CA 1.174 57.433 56.048 0.351 0.000 1.175 45 H CB 0.879 30.879 29.762 0.397 0.000 1.433 45 H HN 1.450 nan 8.280 nan 0.000 0.537 46 G N 1.641 110.725 108.800 0.473 0.000 3.152 46 G HA2 -0.169 3.791 3.960 0.000 0.000 0.666 46 G HA3 -0.169 3.791 3.960 0.000 0.000 0.666 46 G C 0.375 175.415 174.900 0.233 0.000 1.205 46 G CA -0.033 45.318 45.100 0.419 0.000 1.178 46 G HN 0.304 nan 8.290 nan 0.000 0.510 47 D N 1.346 121.839 120.400 0.156 0.000 2.137 47 D HA -0.202 4.438 4.640 0.000 0.000 0.189 47 D C 2.271 178.590 176.300 0.032 0.000 0.998 47 D CA 2.016 56.071 54.000 0.091 0.000 0.839 47 D CB -0.477 40.355 40.800 0.053 0.000 0.962 47 D HN 0.933 nan 8.370 nan 0.000 0.446 48 V N 0.270 120.176 119.914 -0.013 0.000 2.548 48 V HA -0.231 3.889 4.120 0.000 0.000 0.249 48 V C 2.399 178.433 176.094 -0.100 0.000 1.055 48 V CA 1.951 64.217 62.300 -0.055 0.000 1.065 48 V CB -0.376 31.408 31.823 -0.066 0.000 0.681 48 V HN 0.060 nan 8.190 nan 0.000 0.462 49 Q N -0.299 119.387 119.800 -0.190 0.000 2.079 49 Q HA -0.111 4.230 4.340 0.000 0.000 0.200 49 Q C 2.126 178.077 176.000 -0.082 0.000 0.974 49 Q CA 2.225 57.853 55.803 -0.293 0.000 0.840 49 Q CB -0.599 27.619 28.738 -0.868 0.000 0.898 49 Q HN 0.557 nan 8.270 nan 0.000 0.430 50 V N 0.477 120.409 119.914 0.030 0.000 2.453 50 V HA -0.193 3.927 4.120 0.000 0.000 0.247 50 V C 2.091 178.189 176.094 0.007 0.000 1.048 50 V CA 1.518 63.859 62.300 0.069 0.000 1.049 50 V CB -1.028 30.885 31.823 0.151 0.000 0.672 50 V HN 0.406 nan 8.190 nan 0.000 0.457 51 A N 0.493 123.313 122.820 -0.001 0.000 1.877 51 A HA -0.280 4.040 4.320 0.000 0.000 0.216 51 A C 2.385 179.955 177.584 -0.023 0.000 1.186 51 A CA 2.244 54.269 52.037 -0.020 0.000 0.620 51 A CB -0.589 18.397 19.000 -0.022 0.000 0.822 51 A HN 0.505 nan 8.150 nan 0.000 0.443 52 R N -0.927 119.557 120.500 -0.026 0.000 2.081 52 R HA -0.125 4.215 4.340 0.000 0.000 0.235 52 R C 2.108 178.413 176.300 0.009 0.000 1.131 52 R CA 2.159 58.247 56.100 -0.019 0.000 0.960 52 R CB -0.682 29.596 30.300 -0.037 0.000 0.856 52 R HN 0.463 nan 8.270 nan 0.000 0.436 53 T N 0.457 115.022 114.554 0.019 0.000 2.777 53 T HA -0.067 4.283 4.350 0.000 0.000 0.266 53 T C 1.804 176.543 174.700 0.065 0.000 1.040 53 T CA 1.291 63.436 62.100 0.075 0.000 1.141 53 T CB -0.285 68.634 68.868 0.085 0.000 0.868 53 T HN 0.483 nan 8.240 nan 0.000 0.444 54 A N 1.263 124.080 122.820 -0.004 0.000 1.902 54 A HA 0.017 4.337 4.320 0.000 0.000 0.217 54 A C 2.279 179.830 177.584 -0.056 0.000 1.181 54 A CA 1.164 53.167 52.037 -0.056 0.000 0.623 54 A CB -0.850 18.112 19.000 -0.063 0.000 0.818 54 A HN 0.478 nan 8.150 nan 0.000 0.443 55 L N -0.748 120.460 121.223 -0.025 0.000 2.083 55 L HA -0.215 4.125 4.340 0.000 0.000 0.209 55 L C 2.522 179.395 176.870 0.005 0.000 1.083 55 L CA 1.625 56.453 54.840 -0.019 0.000 0.752 55 L CB -0.564 41.486 42.059 -0.015 0.000 0.899 55 L HN 0.469 nan 8.230 nan 0.000 0.433 56 E N 0.036 120.270 120.200 0.056 0.000 2.150 56 E HA -0.161 4.189 4.350 0.000 0.000 0.193 56 E C 2.106 178.804 176.600 0.164 0.000 0.985 56 E CA 1.001 57.490 56.400 0.149 0.000 0.814 56 E CB -0.094 29.757 29.700 0.251 0.000 0.752 56 E HN 0.491 nan 8.360 nan 0.000 0.466 57 A N -0.231 122.532 122.820 -0.094 0.000 2.208 57 A HA 0.249 4.569 4.320 0.000 0.000 0.209 57 A C 1.658 179.056 177.584 -0.310 0.000 1.161 57 A CA 0.998 52.689 52.037 -0.577 0.000 0.782 57 A CB 0.141 18.535 19.000 -1.010 0.000 0.816 57 A HN 0.361 nan 8.150 nan 0.000 0.477 58 G N -2.394 106.318 108.800 -0.147 0.000 2.551 58 G HA2 0.238 4.198 3.960 0.000 0.000 0.186 58 G HA3 0.238 4.198 3.960 0.000 0.000 0.186 58 G C 0.437 175.293 174.900 -0.074 0.000 1.002 58 G CA -0.030 45.008 45.100 -0.104 0.000 0.723 58 G HN 1.307 nan 8.290 nan 0.000 0.481 59 A N 0.792 123.563 122.820 -0.082 0.000 2.445 59 A HA 0.674 4.994 4.320 0.000 0.000 0.242 59 A C 1.424 178.984 177.584 -0.040 0.000 1.075 59 A CA 1.355 53.359 52.037 -0.055 0.000 0.777 59 A CB 0.557 19.525 19.000 -0.054 0.000 1.013 59 A HN 1.558 nan 8.150 nan 0.000 0.493 60 S N 1.039 116.716 115.700 -0.039 0.000 2.604 60 S HA 0.323 4.793 4.470 0.000 0.000 0.235 60 S C 0.557 175.105 174.600 -0.086 0.000 1.043 60 S CA -0.346 57.818 58.200 -0.060 0.000 0.997 60 S CB 0.261 63.418 63.200 -0.072 0.000 0.956 60 S HN 0.741 nan 8.310 nan 0.000 0.535 61 R N -0.023 120.427 120.500 -0.083 0.000 2.808 61 R HA 0.744 5.084 4.340 0.000 0.000 0.272 61 R C -1.660 174.589 176.300 -0.085 0.000 0.995 61 R CA -0.739 55.301 56.100 -0.099 0.000 0.917 61 R CB 1.619 31.841 30.300 -0.129 0.000 1.217 61 R HN 0.134 nan 8.270 nan 0.000 0.471 62 L N 0.473 121.640 121.223 -0.094 0.000 2.333 62 L HA 0.888 5.228 4.340 0.000 0.000 0.263 62 L C -0.701 176.112 176.870 -0.096 0.000 1.014 62 L CA -1.060 53.733 54.840 -0.078 0.000 0.820 62 L CB 2.198 44.218 42.059 -0.065 0.000 1.352 62 L HN 0.720 nan 8.230 nan 0.000 0.421 63 A N 1.147 123.926 122.820 -0.069 0.000 2.449 63 A HA 0.877 5.197 4.320 0.000 0.000 0.302 63 A C -0.921 176.645 177.584 -0.030 0.000 1.048 63 A CA -0.548 51.447 52.037 -0.071 0.000 0.708 63 A CB 1.984 20.943 19.000 -0.068 0.000 1.274 63 A HN 0.565 nan 8.150 nan 0.000 0.410 64 V N -1.626 118.264 119.914 -0.040 0.000 3.158 64 V HA 0.913 5.033 4.120 0.000 0.000 0.311 64 V C 0.821 176.910 176.094 -0.008 0.000 1.181 64 V CA -0.019 62.258 62.300 -0.040 0.000 1.054 64 V CB 1.162 32.916 31.823 -0.115 0.000 1.085 64 V HN 1.622 nan 8.190 nan 0.000 0.446 65 A N 0.825 123.642 122.820 -0.004 0.000 1.903 65 A HA 0.568 4.888 4.320 0.000 0.000 0.213 65 A C 0.691 178.429 177.584 0.257 0.000 1.185 65 A CA 1.657 53.779 52.037 0.142 0.000 0.628 65 A CB -0.423 18.738 19.000 0.269 0.000 0.830 65 A HN 1.549 nan 8.150 nan 0.000 0.446 66 F N -5.379 114.591 119.950 0.035 0.000 2.664 66 F HA 0.613 5.140 4.527 0.000 0.000 0.317 66 F C 0.267 176.086 175.800 0.031 0.000 1.108 66 F CA -1.307 56.716 58.000 0.039 0.000 0.957 66 F CB 0.536 39.561 39.000 0.043 0.000 1.365 66 F HN -0.083 nan 8.300 nan 0.000 0.475 67 L N 1.535 122.885 121.223 0.212 0.000 2.051 67 L HA -0.178 4.162 4.340 0.000 0.000 0.214 67 L C 1.374 178.250 176.870 0.011 0.000 1.076 67 L CA 2.311 57.204 54.840 0.088 0.000 0.758 67 L CB -1.095 41.040 42.059 0.126 0.000 0.890 67 L HN 0.810 nan 8.230 nan 0.000 0.433 68 D N -0.857 119.592 120.400 0.081 0.000 2.144 68 D HA -0.195 4.445 4.640 0.000 0.000 0.199 68 D C 2.012 178.206 176.300 -0.176 0.000 0.984 68 D CA 1.540 55.545 54.000 0.009 0.000 0.834 68 D CB -0.083 40.844 40.800 0.211 0.000 0.955 68 D HN 0.545 nan 8.370 nan 0.000 0.465 69 E N 0.324 120.252 120.200 -0.454 0.000 2.150 69 E HA -0.078 4.272 4.350 0.000 0.000 0.193 69 E C 2.090 178.572 176.600 -0.196 0.000 0.985 69 E CA 0.823 57.002 56.400 -0.368 0.000 0.814 69 E CB -0.049 29.332 29.700 -0.532 0.000 0.752 69 E HN 0.283 nan 8.360 nan 0.000 0.466 70 A N 1.276 123.995 122.820 -0.168 0.000 1.872 70 A HA -0.101 4.219 4.320 0.000 0.000 0.214 70 A C 2.190 179.724 177.584 -0.083 0.000 1.187 70 A CA 0.799 52.771 52.037 -0.108 0.000 0.614 70 A CB -0.559 18.387 19.000 -0.091 0.000 0.826 70 A HN 0.106 nan 8.150 nan 0.000 0.442 71 L N -0.555 120.626 121.223 -0.071 0.000 2.083 71 L HA -0.205 4.135 4.340 0.000 0.000 0.209 71 L C 3.063 179.904 176.870 -0.048 0.000 1.083 71 L CA 0.995 55.804 54.840 -0.052 0.000 0.752 71 L CB -0.584 41.457 42.059 -0.031 0.000 0.899 71 L HN 0.438 nan 8.230 nan 0.000 0.433 72 A N 0.314 123.102 122.820 -0.053 0.000 1.877 72 A HA -0.175 4.145 4.320 0.000 0.000 0.216 72 A C 2.270 179.830 177.584 -0.040 0.000 1.186 72 A CA 1.493 53.506 52.037 -0.040 0.000 0.620 72 A CB -0.709 18.263 19.000 -0.045 0.000 0.822 72 A HN 0.351 nan 8.150 nan 0.000 0.443 73 L N -1.109 120.083 121.223 -0.052 0.000 2.046 73 L HA -0.197 4.143 4.340 0.000 0.000 0.208 73 L C 2.917 179.759 176.870 -0.047 0.000 1.077 73 L CA 1.209 56.020 54.840 -0.048 0.000 0.747 73 L CB -0.512 41.514 42.059 -0.055 0.000 0.896 73 L HN 0.311 nan 8.230 nan 0.000 0.432 74 R N 0.370 120.839 120.500 -0.052 0.000 2.081 74 R HA -0.160 4.180 4.340 0.000 0.000 0.235 74 R C 2.056 178.332 176.300 -0.041 0.000 1.131 74 R CA 1.343 57.412 56.100 -0.052 0.000 0.960 74 R CB -0.525 29.738 30.300 -0.062 0.000 0.856 74 R HN 0.524 nan 8.270 nan 0.000 0.436 75 E N 0.623 120.802 120.200 -0.036 0.000 2.160 75 E HA -0.162 4.188 4.350 0.000 0.000 0.195 75 E C 1.342 177.928 176.600 -0.023 0.000 0.991 75 E CA 1.039 57.423 56.400 -0.026 0.000 0.810 75 E CB -0.018 29.671 29.700 -0.018 0.000 0.742 75 E HN 0.285 nan 8.360 nan 0.000 0.466 76 K N -0.549 119.835 120.400 -0.026 0.000 2.522 76 K HA 0.071 4.391 4.320 0.000 0.000 0.194 76 K C 0.820 177.402 176.600 -0.031 0.000 1.026 76 K CA 0.413 56.684 56.287 -0.026 0.000 1.119 76 K CB 0.661 33.144 32.500 -0.029 0.000 0.856 76 K HN 0.249 nan 8.250 nan 0.000 0.513 77 G N 1.111 109.893 108.800 -0.031 0.000 2.176 77 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 77 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 77 G C 0.126 175.005 174.900 -0.034 0.000 0.986 77 G CA -0.514 44.568 45.100 -0.030 0.000 0.643 77 G HN 0.154 nan 8.290 nan 0.000 0.522 78 I N 1.261 121.808 120.570 -0.039 0.000 2.556 78 I HA 0.262 4.432 4.170 0.000 0.000 0.284 78 I C 0.955 177.044 176.117 -0.046 0.000 1.114 78 I CA 0.316 61.591 61.300 -0.042 0.000 1.418 78 I CB 1.169 39.142 38.000 -0.046 0.000 1.394 78 I HN 0.060 nan 8.210 nan 0.000 0.552 79 E N 3.639 123.812 120.200 -0.045 0.000 2.539 79 E HA 0.225 4.575 4.350 0.000 0.000 0.215 79 E C 0.582 177.148 176.600 -0.056 0.000 0.965 79 E CA -0.094 56.277 56.400 -0.048 0.000 1.019 79 E CB 0.879 30.556 29.700 -0.038 0.000 1.059 79 E HN 0.701 nan 8.360 nan 0.000 0.496 80 A N 2.749 125.535 122.820 -0.057 0.000 2.386 80 A HA 0.333 4.653 4.320 0.000 0.000 0.246 80 A C -2.233 175.302 177.584 -0.082 0.000 1.089 80 A CA -0.833 51.164 52.037 -0.066 0.000 0.790 80 A CB -0.427 18.536 19.000 -0.061 0.000 1.042 80 A HN -0.155 nan 8.150 nan 0.000 0.497 81 P HA 0.312 nan 4.420 nan 0.000 0.268 81 P C -0.930 176.303 177.300 -0.111 0.000 1.205 81 P CA 0.562 63.595 63.100 -0.112 0.000 0.771 81 P CB 0.340 31.968 31.700 -0.121 0.000 0.858 82 I N 2.556 123.056 120.570 -0.117 0.000 2.533 82 I HA 0.361 4.531 4.170 0.000 0.000 0.290 82 I C -0.746 175.290 176.117 -0.135 0.000 1.056 82 I CA -1.003 60.227 61.300 -0.117 0.000 1.057 82 I CB 1.962 39.903 38.000 -0.099 0.000 1.240 82 I HN 0.136 nan 8.210 nan 0.000 0.423 83 L N 7.624 128.748 121.223 -0.165 0.000 2.322 83 L HA 0.600 4.940 4.340 0.000 0.000 0.281 83 L C -0.900 175.890 176.870 -0.132 0.000 1.014 83 L CA -0.435 54.283 54.840 -0.203 0.000 0.815 83 L CB 1.856 43.677 42.059 -0.396 0.000 1.247 83 L HN 0.324 nan 8.230 nan 0.000 0.421 84 V N 7.042 126.908 119.914 -0.079 0.000 2.385 84 V HA 0.160 4.280 4.120 0.000 0.000 0.269 84 V C 1.249 177.358 176.094 0.025 0.000 1.043 84 V CA -0.153 62.138 62.300 -0.015 0.000 0.906 84 V CB 1.029 32.866 31.823 0.024 0.000 0.995 84 V HN 0.854 nan 8.190 nan 0.000 0.467 85 L N 4.107 125.356 121.223 0.043 0.000 2.179 85 L HA 0.172 4.512 4.340 0.000 0.000 0.208 85 L C 1.702 178.666 176.870 0.157 0.000 1.096 85 L CA 1.094 55.998 54.840 0.107 0.000 0.779 85 L CB -0.348 41.756 42.059 0.075 0.000 0.922 85 L HN 0.773 nan 8.230 nan 0.000 0.443 86 G N -0.580 108.307 108.800 0.145 0.000 2.510 86 G HA2 0.556 4.516 3.960 0.000 0.000 0.280 86 G HA3 0.556 4.516 3.960 0.000 0.000 0.280 86 G C -0.349 174.676 174.900 0.207 0.000 1.386 86 G CA 0.018 45.213 45.100 0.157 0.000 1.047 86 G HN 0.213 nan 8.290 nan 0.000 0.527 87 A N -0.886 122.072 122.820 0.230 0.000 2.313 87 A HA 0.668 4.988 4.320 0.000 0.000 0.261 87 A C 0.602 178.317 177.584 0.219 0.000 1.090 87 A CA 0.532 52.736 52.037 0.279 0.000 0.807 87 A CB 0.337 19.540 19.000 0.338 0.000 1.055 87 A HN 1.861 nan 8.150 nan 0.000 0.492 88 S N 0.030 115.878 115.700 0.247 0.000 2.638 88 S HA 0.668 5.138 4.470 0.000 0.000 0.274 88 S C -0.871 174.006 174.600 0.461 0.000 1.157 88 S CA -1.044 57.338 58.200 0.303 0.000 0.826 88 S CB 1.125 64.491 63.200 0.276 0.000 1.139 88 S HN 0.715 nan 8.310 nan 0.000 0.474 89 R N 1.296 121.979 120.500 0.305 0.000 2.265 89 R HA 0.361 4.701 4.340 0.000 0.000 0.314 89 R C -1.785 174.544 176.300 0.047 0.000 1.053 89 R CA -2.140 54.060 56.100 0.167 0.000 0.931 89 R CB 0.558 30.902 30.300 0.073 0.000 1.024 89 R HN 0.518 nan 8.270 nan 0.000 0.457 90 P HA -0.186 nan 4.420 nan 0.000 0.221 90 P C 0.781 177.888 177.300 -0.321 0.000 1.145 90 P CA 1.112 63.715 63.100 -0.829 0.000 0.795 90 P CB 0.243 31.188 31.700 -1.257 0.000 0.775 91 A N 0.137 122.858 122.820 -0.165 0.000 2.066 91 A HA -0.114 4.206 4.320 0.000 0.000 0.218 91 A C 1.631 179.202 177.584 -0.022 0.000 1.157 91 A CA 1.364 53.362 52.037 -0.066 0.000 0.670 91 A CB -0.790 18.188 19.000 -0.037 0.000 0.804 91 A HN 0.054 nan 8.150 nan 0.000 0.453 92 D N -0.300 120.098 120.400 -0.003 0.000 2.339 92 D HA 0.298 4.938 4.640 0.000 0.000 0.217 92 D C 1.858 178.156 176.300 -0.004 0.000 1.050 92 D CA 0.747 54.760 54.000 0.020 0.000 0.856 92 D CB 0.058 40.895 40.800 0.061 0.000 0.922 92 D HN 0.385 nan 8.370 nan 0.000 0.518 93 A N 1.345 124.146 122.820 -0.031 0.000 1.892 93 A HA -0.182 4.138 4.320 0.000 0.000 0.218 93 A C 2.332 179.715 177.584 -0.335 0.000 1.188 93 A CA 2.183 54.158 52.037 -0.103 0.000 0.631 93 A CB -0.678 18.264 19.000 -0.097 0.000 0.822 93 A HN 0.263 nan 8.150 nan 0.000 0.447 94 A N -0.576 122.020 122.820 -0.373 0.000 1.883 94 A HA -0.087 4.233 4.320 0.000 0.000 0.217 94 A C 2.171 179.685 177.584 -0.116 0.000 1.186 94 A CA 1.914 53.747 52.037 -0.341 0.000 0.624 94 A CB -0.734 18.317 19.000 0.083 0.000 0.822 94 A HN 0.839 nan 8.150 nan 0.000 0.444 95 L N -0.155 121.029 121.223 -0.064 0.000 2.012 95 L HA -0.107 4.233 4.340 0.000 0.000 0.210 95 L C 2.670 179.484 176.870 -0.095 0.000 1.073 95 L CA 2.439 57.248 54.840 -0.052 0.000 0.748 95 L CB -0.963 41.083 42.059 -0.021 0.000 0.891 95 L HN 0.357 nan 8.230 nan 0.000 0.431 96 A N -0.445 122.319 122.820 -0.093 0.000 1.908 96 A HA -0.138 4.182 4.320 0.000 0.000 0.218 96 A C 2.470 179.973 177.584 -0.135 0.000 1.181 96 A CA 2.095 54.072 52.037 -0.101 0.000 0.627 96 A CB -1.275 17.676 19.000 -0.081 0.000 0.818 96 A HN 0.629 nan 8.150 nan 0.000 0.445 97 A N -0.929 121.800 122.820 -0.151 0.000 1.883 97 A HA -0.256 4.064 4.320 0.000 0.000 0.217 97 A C 2.201 179.686 177.584 -0.165 0.000 1.186 97 A CA 1.910 53.902 52.037 -0.075 0.000 0.624 97 A CB -0.637 18.353 19.000 -0.016 0.000 0.822 97 A HN 0.649 nan 8.150 nan 0.000 0.444 98 Q N -1.218 118.381 119.800 -0.336 0.000 2.224 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 98 Q C 1.381 177.042 176.000 -0.565 0.000 0.970 98 Q CA 1.129 56.376 55.803 -0.928 0.000 0.865 98 Q CB 0.007 28.336 28.738 -0.682 0.000 0.922 98 Q HN 0.598 nan 8.270 nan 0.000 0.445 99 Q N 0.166 119.787 119.800 -0.299 0.000 2.320 99 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 99 Q C -0.488 175.412 176.000 -0.167 0.000 0.910 99 Q CA 0.083 55.765 55.803 -0.202 0.000 0.946 99 Q CB 0.463 29.119 28.738 -0.137 0.000 1.062 99 Q HN 0.336 nan 8.270 nan 0.000 0.503 100 R N 0.447 120.842 120.500 -0.175 0.000 3.333 100 R HA -0.176 4.164 4.340 0.000 0.000 0.256 100 R C -0.592 175.631 176.300 -0.128 0.000 1.010 100 R CA 0.448 56.468 56.100 -0.132 0.000 0.680 100 R CB -2.268 27.959 30.300 -0.122 0.000 1.102 100 R HN 0.230 nan 8.270 nan 0.000 0.440 101 I N 0.537 121.036 120.570 -0.119 0.000 2.378 101 I HA 0.415 4.585 4.170 0.000 0.000 0.291 101 I C 0.815 176.868 176.117 -0.108 0.000 0.992 101 I CA -0.688 60.547 61.300 -0.108 0.000 1.154 101 I CB 1.818 39.762 38.000 -0.093 0.000 1.315 101 I HN 0.213 nan 8.210 nan 0.000 0.448 102 A N 7.666 130.428 122.820 -0.096 0.000 2.371 102 A HA 0.743 5.063 4.320 0.000 0.000 0.257 102 A C -0.510 177.032 177.584 -0.070 0.000 1.089 102 A CA -0.186 51.816 52.037 -0.058 0.000 0.794 102 A CB 0.458 19.474 19.000 0.028 0.000 1.029 102 A HN 0.700 nan 8.150 nan 0.000 0.488 103 L N 1.056 122.230 121.223 -0.082 0.000 2.354 103 L HA 0.448 4.788 4.340 0.000 0.000 0.269 103 L C 0.228 177.162 176.870 0.107 0.000 1.005 103 L CA -0.671 54.153 54.840 -0.026 0.000 0.819 103 L CB 2.283 44.293 42.059 -0.081 0.000 1.311 103 L HN 0.670 nan 8.230 nan 0.000 0.423 104 T N 1.536 116.145 114.554 0.091 0.000 2.889 104 T HA 0.422 4.772 4.350 0.000 0.000 0.291 104 T C -0.633 174.036 174.700 -0.051 0.000 0.995 104 T CA -0.179 62.030 62.100 0.182 0.000 1.092 104 T CB 1.787 70.823 68.868 0.280 0.000 0.954 104 T HN 0.297 nan 8.240 nan 0.000 0.506 105 V N 4.877 124.751 119.914 -0.066 0.000 2.760 105 V HA 0.690 4.810 4.120 0.000 0.000 0.309 105 V C -1.136 174.828 176.094 -0.217 0.000 1.077 105 V CA -0.788 61.227 62.300 -0.475 0.000 0.910 105 V CB 1.551 32.999 31.823 -0.626 0.000 1.008 105 V HN 0.927 nan 8.190 nan 0.000 0.424 106 F N 4.159 123.973 119.950 -0.226 0.000 2.974 106 F HA 0.586 5.113 4.527 0.000 0.000 0.357 106 F C 0.253 176.010 175.800 -0.072 0.000 1.114 106 F CA -0.762 57.162 58.000 -0.128 0.000 1.099 106 F CB 0.126 39.058 39.000 -0.114 0.000 1.205 106 F HN 0.438 nan 8.300 nan 0.000 0.535 107 R N 0.101 120.460 120.500 -0.235 0.000 2.626 107 R HA 0.478 4.818 4.340 0.000 0.000 0.274 107 R C 0.322 176.596 176.300 -0.043 0.000 1.031 107 R CA -0.043 56.023 56.100 -0.057 0.000 0.898 107 R CB 1.557 31.868 30.300 0.018 0.000 1.222 107 R HN 0.044 nan 8.270 nan 0.000 0.455 108 S N 0.596 116.297 115.700 0.002 0.000 2.383 108 S HA -0.217 4.253 4.470 0.000 0.000 0.227 108 S C 1.230 175.862 174.600 0.053 0.000 1.026 108 S CA 1.640 59.852 58.200 0.019 0.000 0.981 108 S CB -0.491 62.719 63.200 0.016 0.000 0.818 108 S HN 0.813 nan 8.310 nan 0.000 0.472 109 D N 0.004 120.437 120.400 0.055 0.000 2.263 109 D HA -0.161 4.480 4.640 0.000 0.000 0.208 109 D C 1.439 177.776 176.300 0.062 0.000 0.971 109 D CA 0.625 54.656 54.000 0.050 0.000 0.867 109 D CB -0.949 39.875 40.800 0.039 0.000 0.929 109 D HN 0.696 nan 8.370 nan 0.000 0.492 110 W N 0.954 122.186 121.300 -0.114 0.000 2.379 110 W HA 0.060 4.720 4.660 0.000 0.000 0.307 110 W C 1.912 178.363 176.519 -0.113 0.000 1.200 110 W CA 0.947 58.207 57.345 -0.142 0.000 1.297 110 W CB -0.124 29.173 29.460 -0.271 0.000 1.140 110 W HN -0.082 nan 8.180 nan 0.000 0.507 111 L N 0.490 121.886 121.223 0.289 0.000 2.131 111 L HA -0.203 4.137 4.340 0.000 0.000 0.210 111 L C 2.356 179.322 176.870 0.161 0.000 1.092 111 L CA 1.549 56.519 54.840 0.217 0.000 0.759 111 L CB -0.805 41.326 42.059 0.120 0.000 0.903 111 L HN 0.071 nan 8.230 nan 0.000 0.435 112 E N 0.135 120.387 120.200 0.087 0.000 2.038 112 E HA -0.248 4.102 4.350 0.000 0.000 0.195 112 E C 2.084 178.697 176.600 0.021 0.000 1.000 112 E CA 1.504 57.942 56.400 0.063 0.000 0.803 112 E CB -0.078 29.642 29.700 0.033 0.000 0.750 112 E HN 0.529 nan 8.360 nan 0.000 0.448 113 E N 0.613 120.770 120.200 -0.073 0.000 2.051 113 E HA -0.205 4.145 4.350 0.000 0.000 0.192 113 E C 2.117 178.625 176.600 -0.153 0.000 0.991 113 E CA 0.940 57.257 56.400 -0.139 0.000 0.799 113 E CB -0.168 29.383 29.700 -0.247 0.000 0.748 113 E HN 0.228 nan 8.360 nan 0.000 0.449 114 A N 1.122 123.778 122.820 -0.275 0.000 1.877 114 A HA -0.235 4.085 4.320 0.000 0.000 0.216 114 A C 2.295 180.013 177.584 0.223 0.000 1.186 114 A CA 1.905 53.836 52.037 -0.177 0.000 0.620 114 A CB -0.806 17.971 19.000 -0.371 0.000 0.822 114 A HN 0.249 nan 8.150 nan 0.000 0.443 115 S N -0.333 115.575 115.700 0.347 0.000 2.400 115 S HA -0.061 4.409 4.470 0.000 0.000 0.232 115 S C 2.006 176.743 174.600 0.228 0.000 1.025 115 S CA 1.586 59.999 58.200 0.356 0.000 0.993 115 S CB -0.441 62.950 63.200 0.318 0.000 0.808 115 S HN 0.852 nan 8.310 nan 0.000 0.478 116 A N 0.354 123.255 122.820 0.135 0.000 2.066 116 A HA 0.287 4.607 4.320 0.000 0.000 0.218 116 A C 1.897 179.534 177.584 0.088 0.000 1.157 116 A CA 0.829 52.916 52.037 0.084 0.000 0.670 116 A CB -0.297 18.726 19.000 0.038 0.000 0.804 116 A HN 0.594 nan 8.150 nan 0.000 0.453 117 L N -2.706 118.588 121.223 0.117 0.000 2.664 117 L HA 0.295 4.635 4.340 0.000 0.000 0.233 117 L C 0.076 177.091 176.870 0.242 0.000 1.113 117 L CA -0.096 54.820 54.840 0.127 0.000 0.896 117 L CB 0.299 42.401 42.059 0.071 0.000 1.163 117 L HN 0.384 nan 8.230 nan 0.000 0.497 118 Y N -0.540 119.845 120.300 0.142 0.000 2.391 118 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 118 Y C 0.140 176.199 175.900 0.266 0.000 0.965 118 Y CA -1.097 57.113 58.100 0.183 0.000 1.067 118 Y CB 2.014 40.618 38.460 0.239 0.000 1.199 118 Y HN -0.202 nan 8.280 nan 0.000 0.450 119 S N 3.404 118.821 115.700 -0.473 0.000 3.025 119 S HA 0.538 5.008 4.470 0.000 0.000 0.251 119 S C -0.057 174.184 174.600 -0.599 0.000 0.954 119 S CA -0.074 57.960 58.200 -0.277 0.000 1.092 119 S CB 0.100 63.224 63.200 -0.126 0.000 1.079 119 S HN 1.367 nan 8.310 nan 0.000 0.543 120 G N 3.108 111.039 108.800 -1.448 0.000 2.631 120 G HA2 -0.105 3.856 3.960 0.000 0.000 0.504 120 G HA3 -0.105 3.856 3.960 0.000 0.000 0.504 120 G C -2.435 172.024 174.900 -0.735 0.000 1.306 120 G CA -0.292 43.885 45.100 -1.538 0.000 0.897 120 G HN 0.113 nan 8.290 nan 0.000 0.520 121 P HA 0.193 nan 4.420 nan 0.000 0.222 121 P C 0.723 177.787 177.300 -0.393 0.000 1.157 121 P CA 0.514 63.260 63.100 -0.591 0.000 0.816 121 P CB 0.109 31.473 31.700 -0.560 0.000 0.813 122 F N 3.517 123.524 119.950 0.096 0.000 2.529 122 F HA 0.207 4.734 4.527 0.000 0.000 0.365 122 F C -1.450 174.542 175.800 0.320 0.000 1.102 122 F CA -2.384 55.735 58.000 0.197 0.000 1.271 122 F CB -0.789 38.313 39.000 0.169 0.000 1.120 122 F HN -0.010 nan 8.300 nan 0.000 0.579 123 P HA 0.314 nan 4.420 nan 0.000 0.282 123 P C -0.654 176.872 177.300 0.377 0.000 1.249 123 P CA -0.154 63.226 63.100 0.467 0.000 0.806 123 P CB 1.510 33.441 31.700 0.386 0.000 0.984 124 I N 3.071 123.806 120.570 0.274 0.000 2.339 124 I HA 0.246 4.416 4.170 0.000 0.000 0.290 124 I C 0.322 176.296 176.117 -0.237 0.000 0.994 124 I CA -0.758 60.498 61.300 -0.073 0.000 1.191 124 I CB 0.631 38.409 38.000 -0.371 0.000 1.343 124 I HN 0.331 nan 8.210 nan 0.000 0.458 125 H N 5.822 124.708 119.070 -0.307 0.000 2.562 125 H HA 0.488 5.044 4.556 0.000 0.000 0.314 125 H C -0.952 174.188 175.328 -0.313 0.000 1.079 125 H CA -0.015 55.927 56.048 -0.178 0.000 1.349 125 H CB 0.762 30.511 29.762 -0.022 0.000 1.432 125 H HN 0.271 nan 8.280 nan 0.000 0.479 126 F N 1.366 121.375 119.950 0.098 0.000 2.507 126 F HA 0.340 4.867 4.527 0.000 0.000 0.327 126 F C 0.420 176.276 175.800 0.093 0.000 1.068 126 F CA -0.554 57.484 58.000 0.064 0.000 0.965 126 F CB 1.412 40.374 39.000 -0.064 0.000 1.192 126 F HN 0.491 nan 8.300 nan 0.000 0.476 127 H N 3.215 122.460 119.070 0.293 0.000 2.800 127 H HA 0.287 4.843 4.556 0.000 0.000 0.322 127 H C -0.619 174.880 175.328 0.284 0.000 0.979 127 H CA -0.810 55.415 56.048 0.294 0.000 1.277 127 H CB 2.176 32.119 29.762 0.302 0.000 1.484 127 H HN 0.463 nan 8.280 nan 0.000 0.512 131 D N 2.477 122.808 120.400 -0.116 0.000 2.316 131 D HA 0.293 4.933 4.640 0.000 0.000 0.245 131 D C 0.597 176.840 176.300 -0.094 0.000 1.171 131 D CA 0.406 54.336 54.000 -0.118 0.000 0.856 131 D CB 1.256 42.016 40.800 -0.066 0.000 1.090 131 D HN 0.738 nan 8.370 nan 0.000 0.476 132 T N 0.394 114.855 114.554 -0.155 0.000 3.174 132 T HA 0.457 4.807 4.350 0.000 0.000 0.269 132 T C 1.078 175.711 174.700 -0.112 0.000 1.017 132 T CA 0.110 62.103 62.100 -0.180 0.000 0.899 132 T CB 0.375 69.058 68.868 -0.307 0.000 1.077 132 T HN 0.476 nan 8.240 nan 0.000 0.552 133 G N 1.177 109.991 108.800 0.024 0.000 2.559 133 G HA2 -0.157 3.803 3.960 0.000 0.000 0.202 133 G HA3 -0.157 3.803 3.960 0.000 0.000 0.202 133 G C 0.482 175.548 174.900 0.278 0.000 0.992 133 G CA 0.178 45.404 45.100 0.209 0.000 0.764 133 G HN 0.377 nan 8.290 nan 0.000 0.525 134 M N 1.299 120.977 119.600 0.129 0.000 2.388 134 M HA 0.438 4.918 4.480 0.000 0.000 0.265 134 M C 1.937 178.278 176.300 0.069 0.000 1.088 134 M CA 2.185 57.561 55.300 0.126 0.000 1.134 134 M CB -0.079 32.565 32.600 0.073 0.000 1.384 134 M HN 1.439 nan 8.290 nan 0.000 0.447 135 G N 0.805 109.624 108.800 0.033 0.000 2.179 135 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 135 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 135 G C 0.889 175.762 174.900 -0.046 0.000 1.010 135 G CA 0.886 45.987 45.100 0.002 0.000 0.736 135 G HN 0.550 nan 8.290 nan 0.000 0.513 136 R N -1.059 119.393 120.500 -0.081 0.000 1.986 136 R HA 0.649 4.989 4.340 0.000 0.000 0.208 136 R C 0.850 177.011 176.300 -0.232 0.000 1.376 136 R CA 0.604 56.627 56.100 -0.128 0.000 1.075 136 R CB 0.106 30.336 30.300 -0.117 0.000 0.925 136 R HN 0.364 nan 8.270 nan 0.000 0.475 137 L N -0.844 120.188 121.223 -0.318 0.000 2.327 137 L HA 0.654 4.994 4.340 0.000 0.000 0.258 137 L C -0.642 175.974 176.870 -0.424 0.000 1.024 137 L CA -0.696 53.794 54.840 -0.583 0.000 0.825 137 L CB 2.357 43.926 42.059 -0.817 0.000 1.386 137 L HN 0.668 nan 8.230 nan 0.000 0.417 138 G N 0.273 108.832 108.800 -0.403 0.000 2.528 138 G HA2 0.187 4.147 3.960 0.000 0.000 0.681 138 G HA3 0.187 4.147 3.960 0.000 0.000 0.681 138 G C -0.994 173.906 174.900 -0.001 0.000 1.340 138 G CA -0.515 44.501 45.100 -0.139 0.000 0.855 138 G HN 0.736 nan 8.290 nan 0.000 0.649 139 V N -0.990 118.965 119.914 0.070 0.000 3.185 139 V HA 0.764 4.884 4.120 0.000 0.000 0.305 139 V C 1.011 177.179 176.094 0.122 0.000 1.090 139 V CA 0.706 63.072 62.300 0.111 0.000 1.107 139 V CB 1.431 33.333 31.823 0.131 0.000 1.061 139 V HN 0.969 nan 8.190 nan 0.000 0.480 140 K N -0.347 120.145 120.400 0.155 0.000 2.558 140 K HA 0.260 4.580 4.320 0.000 0.000 0.215 140 K C -0.671 176.093 176.600 0.274 0.000 1.298 140 K CA -0.179 56.229 56.287 0.202 0.000 1.008 140 K CB 0.601 33.173 32.500 0.120 0.000 1.073 140 K HN 0.930 nan 8.250 nan 0.000 0.606 141 D N 0.571 121.046 120.400 0.126 0.000 2.419 141 D HA 0.057 4.697 4.640 0.000 0.000 0.234 141 D C 0.222 176.167 176.300 -0.591 0.000 1.014 141 D CA -0.486 53.420 54.000 -0.157 0.000 0.919 141 D CB 2.148 42.873 40.800 -0.124 0.000 1.366 141 D HN -0.086 nan 8.370 nan 0.000 0.490 142 E N 0.601 120.044 120.200 -1.262 0.000 2.072 142 E HA -0.207 4.143 4.350 0.000 0.000 0.191 142 E C 1.495 177.754 176.600 -0.569 0.000 0.985 142 E CA 0.948 56.471 56.400 -1.461 0.000 0.801 142 E CB 0.281 29.008 29.700 -1.622 0.000 0.750 142 E HN 0.570 nan 8.360 nan 0.000 0.452 143 E N 0.465 120.434 120.200 -0.385 0.000 2.023 143 E HA -0.301 4.049 4.350 0.000 0.000 0.196 143 E C 2.018 178.539 176.600 -0.132 0.000 1.003 143 E CA 1.698 57.974 56.400 -0.206 0.000 0.809 143 E CB -0.082 29.529 29.700 -0.148 0.000 0.755 143 E HN 0.142 nan 8.360 nan 0.000 0.449 144 E N -0.115 120.022 120.200 -0.105 0.000 2.085 144 E HA -0.179 4.171 4.350 0.000 0.000 0.194 144 E C 1.949 178.537 176.600 -0.021 0.000 0.994 144 E CA 2.259 58.635 56.400 -0.041 0.000 0.801 144 E CB -0.404 29.292 29.700 -0.008 0.000 0.743 144 E HN 0.234 nan 8.360 nan 0.000 0.453 145 T N 0.577 115.122 114.554 -0.015 0.000 2.622 145 T HA -0.183 4.167 4.350 0.000 0.000 0.266 145 T C 1.729 176.443 174.700 0.023 0.000 1.047 145 T CA 1.862 63.996 62.100 0.056 0.000 1.159 145 T CB -0.270 68.717 68.868 0.198 0.000 0.863 145 T HN 0.196 nan 8.240 nan 0.000 0.422 146 K N 0.416 120.805 120.400 -0.017 0.000 2.103 146 K HA -0.092 4.228 4.320 0.000 0.000 0.207 146 K C 2.540 179.134 176.600 -0.010 0.000 1.048 146 K CA 1.062 57.340 56.287 -0.014 0.000 0.930 146 K CB -0.137 32.335 32.500 -0.047 0.000 0.716 146 K HN 0.184 nan 8.250 nan 0.000 0.444 147 R N 1.169 121.658 120.500 -0.018 0.000 2.075 147 R HA -0.067 4.273 4.340 0.000 0.000 0.232 147 R C 2.175 178.477 176.300 0.004 0.000 1.126 147 R CA 1.125 57.221 56.100 -0.007 0.000 0.963 147 R CB -0.151 30.142 30.300 -0.012 0.000 0.858 147 R HN 0.114 nan 8.270 nan 0.000 0.435 148 I N 0.192 120.759 120.570 -0.004 0.000 2.163 148 I HA -0.293 3.877 4.170 0.000 0.000 0.243 148 I C 2.204 178.316 176.117 -0.008 0.000 1.085 148 I CA 1.222 62.509 61.300 -0.022 0.000 1.347 148 I CB -0.254 37.718 38.000 -0.046 0.000 1.044 148 I HN 0.069 nan 8.210 nan 0.000 0.408 149 V N 1.134 121.053 119.914 0.008 0.000 2.287 149 V HA -0.342 3.778 4.120 0.000 0.000 0.248 149 V C 2.726 178.844 176.094 0.041 0.000 1.053 149 V CA 2.166 64.482 62.300 0.026 0.000 1.027 149 V CB -1.101 30.739 31.823 0.029 0.000 0.646 149 V HN 0.524 nan 8.190 nan 0.000 0.447 150 A N -0.311 122.529 122.820 0.033 0.000 1.902 150 A HA -0.152 4.168 4.320 0.000 0.000 0.217 150 A C 2.197 179.818 177.584 0.061 0.000 1.181 150 A CA 1.819 53.879 52.037 0.038 0.000 0.623 150 A CB -0.560 18.453 19.000 0.022 0.000 0.818 150 A HN 0.523 nan 8.150 nan 0.000 0.443 151 L N -0.708 120.558 121.223 0.071 0.000 2.131 151 L HA -0.151 4.189 4.340 0.000 0.000 0.210 151 L C 2.416 179.410 176.870 0.207 0.000 1.092 151 L CA 0.992 55.904 54.840 0.119 0.000 0.759 151 L CB -0.497 41.630 42.059 0.115 0.000 0.903 151 L HN 0.382 nan 8.230 nan 0.000 0.435 152 I N -0.482 120.199 120.570 0.185 0.000 2.286 152 I HA -0.226 3.945 4.170 0.000 0.000 0.245 152 I C 2.507 178.766 176.117 0.238 0.000 1.104 152 I CA 0.877 62.347 61.300 0.283 0.000 1.397 152 I CB -0.060 38.036 38.000 0.160 0.000 1.072 152 I HN 0.194 nan 8.210 nan 0.000 0.417 153 E N 0.967 121.249 120.200 0.136 0.000 2.038 153 E HA -0.257 4.093 4.350 0.000 0.000 0.195 153 E C 2.236 178.879 176.600 0.071 0.000 1.000 153 E CA 1.339 57.793 56.400 0.090 0.000 0.803 153 E CB -0.194 29.539 29.700 0.055 0.000 0.750 153 E HN 0.163 nan 8.360 nan 0.000 0.448 154 R N 0.014 120.552 120.500 0.063 0.000 2.094 154 R HA -0.159 4.181 4.340 0.000 0.000 0.239 154 R C 0.758 177.044 176.300 -0.025 0.000 1.137 154 R CA 1.209 57.319 56.100 0.017 0.000 0.943 154 R CB -0.555 29.757 30.300 0.021 0.000 0.850 154 R HN 0.297 nan 8.270 nan 0.000 0.433 155 H N 1.964 120.967 119.070 -0.112 0.000 2.929 155 H HA 0.032 4.588 4.556 0.000 0.000 0.317 155 H C -1.633 173.559 175.328 -0.227 0.000 1.031 155 H CA -1.510 54.361 56.048 -0.295 0.000 1.466 155 H CB 1.607 30.882 29.762 -0.811 0.000 1.482 155 H HN 0.195 nan 8.280 nan 0.000 0.561 156 P HA -0.132 nan 4.420 nan 0.000 0.222 156 P C 0.519 177.657 177.300 -0.269 0.000 1.147 156 P CA 1.316 64.224 63.100 -0.320 0.000 0.790 156 P CB 0.423 31.804 31.700 -0.531 0.000 0.780 157 H N -2.251 117.060 119.070 0.402 0.000 2.672 157 H HA 0.242 4.798 4.556 0.000 0.000 0.277 157 H C 0.125 175.805 175.328 0.587 0.000 1.074 157 H CA -0.303 55.994 56.048 0.415 0.000 1.173 157 H CB 0.103 30.120 29.762 0.424 0.000 1.558 157 H HN 0.086 nan 8.280 nan 0.000 0.539 158 F N 1.477 121.648 119.950 0.368 0.000 2.421 158 F HA 0.403 4.930 4.527 0.000 0.000 0.337 158 F C 0.396 176.323 175.800 0.213 0.000 1.105 158 F CA -1.423 56.779 58.000 0.337 0.000 1.049 158 F CB 1.565 40.785 39.000 0.366 0.000 1.139 158 F HN -0.325 nan 8.300 nan 0.000 0.479 159 V N 4.709 124.814 119.914 0.317 0.000 2.638 159 V HA 0.300 4.420 4.120 0.000 0.000 0.306 159 V C -0.815 175.342 176.094 0.105 0.000 1.052 159 V CA -0.864 61.479 62.300 0.072 0.000 0.885 159 V CB 2.434 34.076 31.823 -0.301 0.000 0.999 159 V HN 0.482 nan 8.190 nan 0.000 0.424 160 L N 3.679 124.960 121.223 0.096 0.000 2.334 160 L HA 0.396 4.736 4.340 0.000 0.000 0.286 160 L C 1.183 178.057 176.870 0.006 0.000 1.108 160 L CA 0.750 55.640 54.840 0.084 0.000 0.875 160 L CB 0.394 42.494 42.059 0.069 0.000 1.246 160 L HN 0.854 nan 8.230 nan 0.000 0.439 161 E N 2.773 122.947 120.200 -0.043 0.000 2.122 161 E HA 0.184 4.534 4.350 0.000 0.000 0.190 161 E C 0.539 176.992 176.600 -0.245 0.000 0.977 161 E CA 0.665 57.010 56.400 -0.092 0.000 0.820 161 E CB 0.339 30.042 29.700 0.005 0.000 0.770 161 E HN 0.790 nan 8.360 nan 0.000 0.462 162 G N -0.014 108.523 108.800 -0.438 0.000 2.600 162 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 162 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 162 G C -2.173 172.740 174.900 0.022 0.000 1.408 162 G CA -0.696 44.273 45.100 -0.218 0.000 0.782 162 G HN 0.089 nan 8.290 nan 0.000 0.482 163 L N 0.321 121.637 121.223 0.155 0.000 2.455 163 L HA 0.906 5.246 4.340 0.000 0.000 0.264 163 L C -1.321 175.627 176.870 0.129 0.000 0.968 163 L CA -1.056 53.873 54.840 0.148 0.000 0.827 163 L CB 1.755 43.841 42.059 0.044 0.000 1.317 163 L HN 1.012 nan 8.230 nan 0.000 0.407 164 Y N 1.094 121.288 120.300 -0.177 0.000 2.725 164 Y HA 0.871 5.421 4.550 0.000 0.000 0.333 164 Y C -1.111 174.565 175.900 -0.374 0.000 1.242 164 Y CA -0.654 57.181 58.100 -0.441 0.000 1.059 164 Y CB 1.294 39.113 38.460 -1.068 0.000 1.306 164 Y HN 0.738 nan 8.280 nan 0.000 0.454 165 T N -0.339 113.789 114.554 -0.709 0.000 2.787 165 T HA 0.498 4.848 4.350 0.000 0.000 0.297 165 T C -2.426 171.930 174.700 -0.574 0.000 1.221 165 T CA -0.457 61.177 62.100 -0.777 0.000 1.006 165 T CB 1.350 69.616 68.868 -1.003 0.000 1.328 165 T HN 1.010 nan 8.240 nan 0.000 0.509 166 H N 0.134 118.849 119.070 -0.592 0.000 2.717 166 H HA 0.658 5.214 4.556 0.000 0.000 0.366 166 H C -1.410 173.662 175.328 -0.427 0.000 1.132 166 H CA -0.641 55.169 56.048 -0.398 0.000 1.180 166 H CB 0.743 30.433 29.762 -0.120 0.000 1.678 166 H HN 0.394 nan 8.280 nan 0.000 0.537 167 F N 2.387 122.054 119.950 -0.471 0.000 2.385 167 F HA 0.414 4.941 4.527 0.000 0.000 0.336 167 F C 1.218 176.983 175.800 -0.059 0.000 1.100 167 F CA 0.056 57.938 58.000 -0.196 0.000 1.116 167 F CB 1.567 40.551 39.000 -0.026 0.000 1.166 167 F HN 0.745 nan 8.300 nan 0.000 0.511 168 A N 1.026 124.042 122.820 0.325 0.000 2.095 168 A HA 0.084 4.404 4.320 0.000 0.000 0.212 168 A C 1.301 179.055 177.584 0.283 0.000 1.162 168 A CA 1.128 53.342 52.037 0.295 0.000 0.753 168 A CB -0.531 18.667 19.000 0.330 0.000 0.840 168 A HN 0.756 nan 8.150 nan 0.000 0.468 169 T N -4.783 109.992 114.554 0.370 0.000 3.337 169 T HA 0.516 4.866 4.350 0.000 0.000 0.299 169 T C 1.212 176.071 174.700 0.266 0.000 0.998 169 T CA 0.620 62.895 62.100 0.291 0.000 0.948 169 T CB 0.232 69.288 68.868 0.313 0.000 1.170 169 T HN 0.383 nan 8.240 nan 0.000 0.508 170 A N 2.776 125.783 122.820 0.311 0.000 2.076 170 A HA -0.094 4.226 4.320 0.000 0.000 0.220 170 A C 1.938 179.517 177.584 -0.009 0.000 1.160 170 A CA 1.605 53.720 52.037 0.130 0.000 0.653 170 A CB -0.524 18.616 19.000 0.234 0.000 0.801 170 A HN 0.721 nan 8.150 nan 0.000 0.455 171 D N -0.284 120.155 120.400 0.064 0.000 2.325 171 D HA 0.061 4.701 4.640 0.000 0.000 0.225 171 D C -0.015 176.298 176.300 0.022 0.000 1.096 171 D CA -0.023 53.997 54.000 0.033 0.000 0.844 171 D CB -0.285 40.566 40.800 0.084 0.000 0.925 171 D HN 0.531 nan 8.370 nan 0.000 0.513 172 E N 0.409 120.627 120.200 0.031 0.000 2.216 172 E HA 0.191 4.541 4.350 0.000 0.000 0.279 172 E C 1.546 178.153 176.600 0.012 0.000 0.997 172 E CA -0.596 55.823 56.400 0.032 0.000 0.817 172 E CB 2.748 32.486 29.700 0.064 0.000 1.096 172 E HN -0.061 nan 8.360 nan 0.000 0.393 173 V N 1.142 121.060 119.914 0.007 0.000 2.252 173 V HA -0.230 3.890 4.120 0.000 0.000 0.249 173 V C 1.042 177.146 176.094 0.017 0.000 1.056 173 V CA 1.290 63.591 62.300 0.002 0.000 1.022 173 V CB -0.563 31.261 31.823 0.002 0.000 0.641 173 V HN 0.690 nan 8.190 nan 0.000 0.445 174 N N 2.087 120.804 118.700 0.030 0.000 2.497 174 N HA 0.010 4.750 4.740 0.000 0.000 0.268 174 N C 0.667 176.217 175.510 0.066 0.000 1.171 174 N CA 0.944 54.020 53.050 0.043 0.000 0.948 174 N CB 1.385 39.900 38.487 0.047 0.000 1.069 174 N HN 0.695 nan 8.380 nan 0.000 0.460 175 T N -0.360 114.232 114.554 0.063 0.000 3.214 175 T HA 0.151 4.501 4.350 0.000 0.000 0.264 175 T C 0.528 175.322 174.700 0.156 0.000 1.012 175 T CA -0.488 61.668 62.100 0.093 0.000 0.901 175 T CB 0.158 69.020 68.868 -0.010 0.000 1.070 175 T HN 0.321 nan 8.240 nan 0.000 0.561 176 D N 1.302 121.794 120.400 0.153 0.000 2.078 176 D HA -0.112 4.528 4.640 0.000 0.000 0.193 176 D C 1.396 177.851 176.300 0.258 0.000 0.990 176 D CA 1.323 55.425 54.000 0.170 0.000 0.827 176 D CB -0.352 40.533 40.800 0.141 0.000 0.975 176 D HN 0.429 nan 8.370 nan 0.000 0.451 177 Y N 0.237 120.635 120.300 0.163 0.000 2.242 177 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 177 Y C 2.176 178.237 175.900 0.267 0.000 1.137 177 Y CA 0.775 59.006 58.100 0.217 0.000 1.181 177 Y CB -0.521 38.043 38.460 0.173 0.000 0.989 177 Y HN -0.085 nan 8.280 nan 0.000 0.527 178 F N -0.207 119.814 119.950 0.119 0.000 2.134 178 F HA -0.223 4.304 4.527 0.000 0.000 0.299 178 F C 2.430 178.190 175.800 -0.066 0.000 1.097 178 F CA 2.000 59.982 58.000 -0.030 0.000 1.264 178 F CB -0.544 38.383 39.000 -0.121 0.000 1.001 178 F HN -0.104 nan 8.300 nan 0.000 0.479 179 S N -0.605 115.167 115.700 0.121 0.000 2.368 179 S HA -0.232 4.238 4.470 0.000 0.000 0.225 179 S C 1.725 176.332 174.600 0.011 0.000 1.030 179 S CA 1.256 59.478 58.200 0.037 0.000 0.999 179 S CB -0.850 62.389 63.200 0.065 0.000 0.844 179 S HN 0.652 nan 8.310 nan 0.000 0.459 180 Y N 2.380 122.637 120.300 -0.072 0.000 2.128 180 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 180 Y C 2.313 178.118 175.900 -0.158 0.000 1.154 180 Y CA 1.693 59.724 58.100 -0.115 0.000 1.149 180 Y CB -0.692 37.666 38.460 -0.169 0.000 0.976 180 Y HN 0.244 nan 8.280 nan 0.000 0.505 181 Q N -1.386 118.107 119.800 -0.513 0.000 2.084 181 Q HA -0.254 4.087 4.340 0.000 0.000 0.202 181 Q C 2.114 177.978 176.000 -0.227 0.000 0.978 181 Q CA 1.936 57.448 55.803 -0.484 0.000 0.844 181 Q CB -0.559 28.053 28.738 -0.210 0.000 0.898 181 Q HN 0.668 nan 8.270 nan 0.000 0.426 182 Y N 1.310 121.470 120.300 -0.234 0.000 2.145 182 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 182 Y C 2.405 178.286 175.900 -0.032 0.000 1.145 182 Y CA 1.954 60.013 58.100 -0.068 0.000 1.148 182 Y CB -0.282 38.051 38.460 -0.212 0.000 0.981 182 Y HN 0.014 nan 8.280 nan 0.000 0.507 183 T N 0.754 115.326 114.554 0.028 0.000 2.788 183 T HA -0.162 4.188 4.350 0.000 0.000 0.268 183 T C 2.021 176.625 174.700 -0.161 0.000 1.044 183 T CA 1.218 63.299 62.100 -0.031 0.000 1.139 183 T CB -0.194 68.667 68.868 -0.013 0.000 0.867 183 T HN 0.161 nan 8.240 nan 0.000 0.454 184 R N 0.248 120.544 120.500 -0.339 0.000 2.075 184 R HA 0.017 4.357 4.340 0.000 0.000 0.232 184 R C 2.158 178.303 176.300 -0.258 0.000 1.126 184 R CA 1.006 56.881 56.100 -0.375 0.000 0.963 184 R CB -0.941 28.968 30.300 -0.652 0.000 0.858 184 R HN 0.408 nan 8.270 nan 0.000 0.435 185 F N 1.484 121.179 119.950 -0.426 0.000 2.126 185 F HA -0.169 4.358 4.527 0.000 0.000 0.299 185 F C 2.090 177.648 175.800 -0.403 0.000 1.096 185 F CA 1.325 59.056 58.000 -0.449 0.000 1.255 185 F CB -0.513 38.181 39.000 -0.511 0.000 0.997 185 F HN -0.056 nan 8.300 nan 0.000 0.479 186 L N -0.745 120.267 121.223 -0.352 0.000 2.083 186 L HA -0.269 4.071 4.340 0.000 0.000 0.209 186 L C 2.749 179.412 176.870 -0.345 0.000 1.083 186 L CA 1.682 56.313 54.840 -0.348 0.000 0.752 186 L CB -1.043 40.925 42.059 -0.153 0.000 0.899 186 L HN 0.300 nan 8.230 nan 0.000 0.433 187 H N 0.406 119.248 119.070 -0.381 0.000 2.326 187 H HA -0.134 4.422 4.556 0.000 0.000 0.301 187 H C 2.256 177.152 175.328 -0.720 0.000 1.081 187 H CA 1.719 57.527 56.048 -0.399 0.000 1.334 187 H CB 0.086 29.670 29.762 -0.297 0.000 1.385 187 H HN 0.275 nan 8.280 nan 0.000 0.504 188 M N 0.251 119.367 119.600 -0.806 0.000 2.229 188 M HA -0.125 4.355 4.480 0.000 0.000 0.264 188 M C 2.615 178.337 176.300 -0.962 0.000 1.063 188 M CA 0.914 55.377 55.300 -1.396 0.000 1.114 188 M CB -0.092 31.908 32.600 -0.999 0.000 1.387 188 M HN 0.185 nan 8.290 nan 0.000 0.420 189 L N -0.050 120.723 121.223 -0.750 0.000 2.187 189 L HA -0.189 4.151 4.340 0.000 0.000 0.213 189 L C 2.251 178.907 176.870 -0.358 0.000 1.100 189 L CA 0.773 55.274 54.840 -0.565 0.000 0.765 189 L CB -0.611 41.060 42.059 -0.646 0.000 0.904 189 L HN 0.277 nan 8.230 nan 0.000 0.437 190 E N -0.768 119.190 120.200 -0.403 0.000 2.418 190 E HA -0.175 4.175 4.350 0.000 0.000 0.197 190 E C 1.805 178.389 176.600 -0.027 0.000 1.026 190 E CA 0.618 56.883 56.400 -0.225 0.000 0.862 190 E CB -0.084 29.453 29.700 -0.272 0.000 0.799 190 E HN 0.554 nan 8.360 nan 0.000 0.518 191 W N 0.724 121.922 121.300 -0.169 0.000 2.595 191 W HA 0.076 4.736 4.660 0.000 0.000 0.257 191 W C 0.734 177.201 176.519 -0.086 0.000 1.267 191 W CA -0.023 57.253 57.345 -0.116 0.000 1.300 191 W CB -0.510 28.895 29.460 -0.092 0.000 1.120 191 W HN -0.063 nan 8.180 nan 0.000 0.618 192 L N 3.379 124.669 121.223 0.111 0.000 2.331 192 L HA 0.091 4.431 4.340 0.000 0.000 0.278 192 L C -0.231 176.656 176.870 0.028 0.000 1.106 192 L CA -1.420 53.452 54.840 0.053 0.000 0.824 192 L CB 0.600 42.663 42.059 0.006 0.000 1.142 192 L HN -0.313 nan 8.230 nan 0.000 0.443 193 P HA -0.107 nan 4.420 nan 0.000 0.218 193 P C 0.172 177.478 177.300 0.010 0.000 1.148 193 P CA 0.920 64.031 63.100 0.017 0.000 0.822 193 P CB 0.277 31.987 31.700 0.017 0.000 0.784 194 S N -1.946 113.760 115.700 0.010 0.000 2.537 194 S HA 0.462 4.932 4.470 0.000 0.000 0.270 194 S C -0.421 174.181 174.600 0.004 0.000 1.142 194 S CA -1.142 57.062 58.200 0.007 0.000 0.870 194 S CB 1.909 65.117 63.200 0.014 0.000 1.112 194 S HN -0.188 nan 8.310 nan 0.000 0.466 195 R N 2.509 123.011 120.500 0.003 0.000 2.351 195 R HA 0.341 4.681 4.340 0.000 0.000 0.318 195 R C -2.155 174.159 176.300 0.023 0.000 1.055 195 R CA -1.351 54.751 56.100 0.004 0.000 0.968 195 R CB -0.327 29.980 30.300 0.011 0.000 0.974 195 R HN 0.607 nan 8.270 nan 0.000 0.439 196 P HA 0.098 nan 4.420 nan 0.000 0.272 196 P C -1.843 175.492 177.300 0.057 0.000 1.230 196 P CA -1.181 61.938 63.100 0.033 0.000 0.788 196 P CB 0.430 32.141 31.700 0.019 0.000 0.949 197 P HA -0.070 nan 4.420 nan 0.000 0.218 197 P C 0.308 177.687 177.300 0.132 0.000 1.148 197 P CA 1.359 64.515 63.100 0.092 0.000 0.822 197 P CB 0.331 32.083 31.700 0.087 0.000 0.784 198 L N 0.483 121.786 121.223 0.133 0.000 2.324 198 L HA 0.339 4.679 4.340 0.000 0.000 0.274 198 L C -0.404 176.657 176.870 0.318 0.000 1.012 198 L CA -0.847 54.126 54.840 0.221 0.000 0.859 198 L CB 2.205 44.393 42.059 0.215 0.000 1.224 198 L HN -0.331 nan 8.230 nan 0.000 0.429 199 V N 2.902 123.006 119.914 0.316 0.000 2.398 199 V HA 0.490 4.610 4.120 0.000 0.000 0.286 199 V C -0.485 175.839 176.094 0.383 0.000 1.026 199 V CA -0.488 61.975 62.300 0.272 0.000 0.868 199 V CB 1.368 33.287 31.823 0.160 0.000 0.982 199 V HN 0.870 nan 8.190 nan 0.000 0.443 200 H N 1.425 120.585 119.070 0.149 0.000 3.037 200 H HA 0.700 5.256 4.556 0.000 0.000 0.355 200 H C 0.151 175.441 175.328 -0.062 0.000 1.263 200 H CA -0.365 55.750 56.048 0.111 0.000 1.129 200 H CB 1.568 31.415 29.762 0.142 0.000 1.861 200 H HN 0.619 nan 8.280 nan 0.000 0.546 201 C N -0.699 118.623 119.300 0.037 0.000 4.914 201 C HA 0.743 5.203 4.460 0.000 0.000 0.505 201 C C 0.923 175.995 174.990 0.136 0.000 1.350 201 C CA 0.201 59.064 59.018 -0.258 0.000 2.421 201 C CB -0.458 26.846 27.740 -0.728 0.000 3.334 201 C HN 1.041 nan 8.230 nan 0.000 0.512 202 A N 3.656 126.723 122.820 0.410 0.000 2.450 202 A HA 0.571 4.891 4.320 0.000 0.000 0.255 202 A C 0.368 178.192 177.584 0.400 0.000 1.096 202 A CA 0.404 52.742 52.037 0.502 0.000 0.778 202 A CB 0.146 19.424 19.000 0.463 0.000 1.031 202 A HN 0.828 nan 8.150 nan 0.000 0.494 203 N N 1.689 120.631 118.700 0.403 0.000 2.681 203 N HA 0.277 5.017 4.740 0.000 0.000 0.311 203 N C 0.945 176.664 175.510 0.349 0.000 1.303 203 N CA -0.073 53.200 53.050 0.371 0.000 0.926 203 N CB -0.381 38.324 38.487 0.363 0.000 1.136 203 N HN 0.276 nan 8.380 nan 0.000 0.592 204 S N -0.478 115.405 115.700 0.305 0.000 2.359 204 S HA -0.169 4.302 4.470 0.000 0.000 0.222 204 S C 1.913 176.633 174.600 0.200 0.000 1.038 204 S CA 1.879 60.242 58.200 0.270 0.000 1.051 204 S CB -0.995 62.221 63.200 0.026 0.000 0.944 204 S HN 0.731 nan 8.310 nan 0.000 0.433 205 A N 1.502 124.404 122.820 0.135 0.000 1.883 205 A HA 0.004 4.324 4.320 0.000 0.000 0.217 205 A C 2.375 179.928 177.584 -0.052 0.000 1.186 205 A CA 2.018 54.067 52.037 0.020 0.000 0.624 205 A CB -1.232 17.788 19.000 0.034 0.000 0.822 205 A HN 0.554 nan 8.150 nan 0.000 0.444 206 A N 0.124 123.005 122.820 0.101 0.000 1.902 206 A HA -0.078 4.242 4.320 0.000 0.000 0.217 206 A C 2.522 180.203 177.584 0.162 0.000 1.181 206 A CA 2.405 54.550 52.037 0.180 0.000 0.623 206 A CB -0.953 18.325 19.000 0.463 0.000 0.818 206 A HN 0.982 nan 8.150 nan 0.000 0.443 207 S N 0.020 115.831 115.700 0.185 0.000 2.371 207 S HA -0.042 4.428 4.470 0.000 0.000 0.224 207 S C 1.875 176.487 174.600 0.020 0.000 1.029 207 S CA 1.347 59.633 58.200 0.144 0.000 0.978 207 S CB -0.694 62.606 63.200 0.167 0.000 0.833 207 S HN 0.428 nan 8.310 nan 0.000 0.466 208 L N 0.655 121.865 121.223 -0.022 0.000 2.109 208 L HA 0.056 4.396 4.340 0.000 0.000 0.207 208 L C 3.164 179.873 176.870 -0.270 0.000 1.086 208 L CA 1.115 55.884 54.840 -0.118 0.000 0.760 208 L CB -0.365 41.620 42.059 -0.122 0.000 0.910 208 L HN 0.271 nan 8.230 nan 0.000 0.437 209 R N -0.425 119.774 120.500 -0.502 0.000 2.100 209 R HA 0.024 4.364 4.340 0.000 0.000 0.220 209 R C -0.010 175.670 176.300 -1.034 0.000 1.091 209 R CA 0.828 56.355 56.100 -0.955 0.000 0.986 209 R CB 0.172 29.496 30.300 -1.625 0.000 0.888 209 R HN 0.192 nan 8.270 nan 0.000 0.444 210 F N 0.817 120.720 119.950 -0.077 0.000 2.584 210 F HA 0.325 4.852 4.527 0.000 0.000 0.328 210 F C -1.763 174.045 175.800 0.014 0.000 1.407 210 F CA -2.755 55.215 58.000 -0.051 0.000 1.145 210 F CB 1.173 40.124 39.000 -0.082 0.000 1.440 210 F HN -0.147 nan 8.300 nan 0.000 0.580 211 P HA -0.176 nan 4.420 nan 0.000 0.221 211 P C 0.660 178.015 177.300 0.092 0.000 1.145 211 P CA 1.527 64.674 63.100 0.079 0.000 0.795 211 P CB 0.248 31.965 31.700 0.028 0.000 0.775 212 D N -1.034 119.419 120.400 0.089 0.000 2.328 212 D HA -0.028 4.612 4.640 0.000 0.000 0.226 212 D C 0.809 177.143 176.300 0.056 0.000 1.066 212 D CA 0.074 54.107 54.000 0.055 0.000 0.861 212 D CB -0.107 40.712 40.800 0.031 0.000 0.912 212 D HN 0.106 nan 8.370 nan 0.000 0.521 213 R N 0.887 121.466 120.500 0.132 0.000 2.816 213 R HA 0.148 4.488 4.340 0.000 0.000 0.382 213 R C 0.596 177.120 176.300 0.373 0.000 1.140 213 R CA 0.083 56.288 56.100 0.175 0.000 1.050 213 R CB 0.218 30.580 30.300 0.103 0.000 1.396 213 R HN 0.212 nan 8.270 nan 0.000 0.583 214 T N -3.401 111.323 114.554 0.283 0.000 3.085 214 T HA 0.237 4.587 4.350 0.000 0.000 0.264 214 T C 0.734 175.769 174.700 0.558 0.000 1.019 214 T CA -0.296 62.073 62.100 0.449 0.000 0.910 214 T CB -0.181 68.865 68.868 0.296 0.000 1.059 214 T HN 0.085 nan 8.240 nan 0.000 0.542 215 F N 2.909 122.989 119.950 0.216 0.000 2.184 215 F HA -0.341 4.186 4.527 0.000 0.000 0.318 215 F C 1.494 177.370 175.800 0.126 0.000 0.994 215 F CA 1.675 59.781 58.000 0.176 0.000 0.913 215 F CB -1.202 37.934 39.000 0.227 0.000 4.133 215 F HN 0.411 nan 8.300 nan 0.000 0.138 216 N N 1.150 120.075 118.700 0.375 0.000 2.230 216 N HA 0.271 5.011 4.740 0.000 0.000 0.202 216 N C -0.110 175.498 175.510 0.162 0.000 1.119 216 N CA 0.656 53.819 53.050 0.188 0.000 0.851 216 N CB 1.730 40.320 38.487 0.171 0.000 0.990 216 N HN 0.653 nan 8.380 nan 0.000 0.497 217 M N 1.455 121.193 119.600 0.230 0.000 2.389 217 M HA 0.208 4.688 4.480 0.000 0.000 0.291 217 M C -2.175 174.237 176.300 0.187 0.000 1.128 217 M CA -0.746 54.654 55.300 0.166 0.000 0.942 217 M CB 2.410 35.060 32.600 0.082 0.000 1.783 217 M HN -0.085 nan 8.290 nan 0.000 0.501 218 V N 1.561 121.556 119.914 0.135 0.000 2.815 218 V HA 0.739 4.859 4.120 0.000 0.000 0.314 218 V C -0.930 175.249 176.094 0.143 0.000 1.064 218 V CA -0.742 61.664 62.300 0.177 0.000 0.952 218 V CB 2.070 33.988 31.823 0.158 0.000 1.020 218 V HN 0.979 nan 8.190 nan 0.000 0.439 219 R N 3.207 123.833 120.500 0.210 0.000 2.332 219 R HA 0.417 4.757 4.340 0.000 0.000 0.306 219 R C -1.352 175.120 176.300 0.287 0.000 1.117 219 R CA -0.359 55.855 56.100 0.191 0.000 1.108 219 R CB 1.063 31.478 30.300 0.192 0.000 1.126 219 R HN 0.731 nan 8.270 nan 0.000 0.548 220 F N 2.392 122.366 119.950 0.040 0.000 2.438 220 F HA 0.306 4.833 4.527 0.000 0.000 0.360 220 F C 0.786 176.561 175.800 -0.042 0.000 1.118 220 F CA -0.172 57.833 58.000 0.008 0.000 1.164 220 F CB 0.756 39.730 39.000 -0.043 0.000 1.131 220 F HN 0.532 nan 8.300 nan 0.000 0.527 221 G N 4.947 113.637 108.800 -0.182 0.000 2.754 221 G HA2 -0.010 3.950 3.960 0.000 0.000 0.210 221 G HA3 -0.010 3.950 3.960 0.000 0.000 0.210 221 G C 1.146 175.780 174.900 -0.442 0.000 2.092 221 G CA 0.203 45.168 45.100 -0.225 0.000 0.766 221 G HN 0.546 nan 8.290 nan 0.000 0.745 222 I N 1.967 122.469 120.570 -0.114 0.000 2.143 222 I HA -0.251 3.919 4.170 0.000 0.000 0.245 222 I C 2.909 178.835 176.117 -0.318 0.000 1.068 222 I CA 2.111 63.317 61.300 -0.156 0.000 1.326 222 I CB -0.271 37.502 38.000 -0.380 0.000 1.028 222 I HN 0.259 nan 8.210 nan 0.000 0.412 223 A N -0.458 122.036 122.820 -0.543 0.000 2.067 223 A HA -0.225 4.095 4.320 0.000 0.000 0.219 223 A C 2.405 179.619 177.584 -0.617 0.000 1.158 223 A CA 1.673 53.399 52.037 -0.518 0.000 0.661 223 A CB -0.826 17.946 19.000 -0.380 0.000 0.801 223 A HN 0.640 nan 8.150 nan 0.000 0.452 224 M N -1.473 117.472 119.600 -1.091 0.000 2.213 224 M HA -0.155 4.325 4.480 0.000 0.000 0.263 224 M C 1.116 177.020 176.300 -0.659 0.000 1.062 224 M CA 1.698 56.540 55.300 -0.764 0.000 1.105 224 M CB -0.197 31.845 32.600 -0.930 0.000 1.385 224 M HN 0.459 nan 8.290 nan 0.000 0.417 225 Y N 0.288 120.373 120.300 -0.358 0.000 2.529 225 Y HA 0.298 4.848 4.550 0.000 0.000 0.290 225 Y C 1.608 177.455 175.900 -0.088 0.000 1.177 225 Y CA 0.520 58.446 58.100 -0.290 0.000 1.305 225 Y CB -0.541 37.624 38.460 -0.492 0.000 1.047 225 Y HN 0.516 nan 8.280 nan 0.000 0.522 226 G N 0.432 109.215 108.800 -0.029 0.000 2.136 226 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 226 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 226 G C -0.277 174.636 174.900 0.023 0.000 0.989 226 G CA -0.040 45.079 45.100 0.031 0.000 0.682 226 G HN 0.283 nan 8.290 nan 0.000 0.522 227 L N 0.515 121.727 121.223 -0.019 0.000 2.307 227 L HA 0.762 5.102 4.340 0.000 0.000 0.284 227 L C 0.975 177.796 176.870 -0.082 0.000 1.023 227 L CA -0.657 54.160 54.840 -0.040 0.000 0.810 227 L CB 1.809 43.833 42.059 -0.059 0.000 1.231 227 L HN 0.282 nan 8.230 nan 0.000 0.423 228 A N 4.474 127.263 122.820 -0.052 0.000 2.520 228 A HA 0.274 4.595 4.320 0.000 0.000 0.245 228 A C -1.611 175.956 177.584 -0.028 0.000 1.072 228 A CA -0.864 51.145 52.037 -0.046 0.000 0.761 228 A CB -0.026 18.959 19.000 -0.026 0.000 1.004 228 A HN 0.636 nan 8.150 nan 0.000 0.499 229 P HA -0.093 nan 4.420 nan 0.000 0.217 229 P C 0.293 177.682 177.300 0.149 0.000 1.148 229 P CA 2.030 65.189 63.100 0.099 0.000 0.828 229 P CB 0.117 31.871 31.700 0.091 0.000 0.783 230 S N -5.715 110.027 115.700 0.070 0.000 2.552 230 S HA 0.398 4.868 4.470 0.000 0.000 0.272 230 S C -2.740 171.875 174.600 0.026 0.000 1.150 230 S CA -1.302 56.937 58.200 0.064 0.000 0.849 230 S CB 1.423 64.658 63.200 0.059 0.000 1.113 230 S HN -0.289 nan 8.310 nan 0.000 0.458 231 P HA 0.100 nan 4.420 nan 0.000 0.220 231 P C 1.697 178.999 177.300 0.003 0.000 1.148 231 P CA 1.526 64.634 63.100 0.012 0.000 0.803 231 P CB -0.302 31.408 31.700 0.017 0.000 0.782 232 G N 0.901 109.704 108.800 0.005 0.000 2.442 232 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 232 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 232 G C 1.280 176.169 174.900 -0.018 0.000 1.141 232 G CA 0.795 45.894 45.100 -0.002 0.000 0.763 232 G HN 0.448 nan 8.290 nan 0.000 0.554 233 I N -2.837 117.716 120.570 -0.028 0.000 3.875 233 I HA 0.380 4.550 4.170 0.000 0.000 0.329 233 I C 1.901 177.979 176.117 -0.065 0.000 1.295 233 I CA -0.112 61.154 61.300 -0.057 0.000 1.129 233 I CB 0.205 38.154 38.000 -0.085 0.000 1.008 233 I HN -0.077 nan 8.210 nan 0.000 0.413 234 K N 2.370 122.743 120.400 -0.044 0.000 2.044 234 K HA -0.098 4.222 4.320 0.000 0.000 0.210 234 K C -0.398 176.171 176.600 -0.052 0.000 1.049 234 K CA 2.084 58.344 56.287 -0.046 0.000 0.927 234 K CB -1.198 31.288 32.500 -0.023 0.000 0.713 234 K HN 0.437 nan 8.250 nan 0.000 0.443 235 P HA -0.108 nan 4.420 nan 0.000 0.226 235 P C 0.870 178.136 177.300 -0.057 0.000 1.153 235 P CA 1.121 64.198 63.100 -0.040 0.000 0.777 235 P CB 0.065 31.749 31.700 -0.028 0.000 0.794 236 L N -1.082 120.093 121.223 -0.079 0.000 2.592 236 L HA 0.155 4.495 4.340 0.000 0.000 0.227 236 L C 1.171 177.956 176.870 -0.142 0.000 1.127 236 L CA -0.263 54.511 54.840 -0.109 0.000 0.884 236 L CB -0.365 41.614 42.059 -0.134 0.000 1.065 236 L HN -0.111 nan 8.230 nan 0.000 0.457 237 L N 2.854 123.994 121.223 -0.138 0.000 2.477 237 L HA 0.047 4.387 4.340 0.000 0.000 0.272 237 L C -0.512 176.254 176.870 -0.172 0.000 1.157 237 L CA -0.991 53.735 54.840 -0.190 0.000 0.889 237 L CB 0.361 42.307 42.059 -0.189 0.000 1.158 237 L HN -0.036 nan 8.230 nan 0.000 0.473 238 P HA -0.147 nan 4.420 nan 0.000 0.220 238 P C -0.576 176.745 177.300 0.034 0.000 1.148 238 P CA 1.406 64.459 63.100 -0.079 0.000 0.803 238 P CB 0.072 31.746 31.700 -0.043 0.000 0.782 239 Y N -2.523 117.767 120.300 -0.016 0.000 2.571 239 Y HA 0.708 5.258 4.550 0.000 0.000 0.341 239 Y C -3.028 172.876 175.900 0.006 0.000 1.076 239 Y CA -3.890 54.207 58.100 -0.005 0.000 1.029 239 Y CB -0.425 38.032 38.460 -0.005 0.000 1.308 239 Y HN -0.314 nan 8.280 nan 0.000 0.461 240 P HA 0.182 nan 4.420 nan 0.000 0.267 240 P C -0.613 176.804 177.300 0.195 0.000 1.209 240 P CA 0.135 63.310 63.100 0.125 0.000 0.763 240 P CB 1.214 32.974 31.700 0.101 0.000 0.816 241 L N 3.498 124.780 121.223 0.099 0.000 2.395 241 L HA 0.286 4.626 4.340 0.000 0.000 0.269 241 L C 1.093 178.029 176.870 0.109 0.000 1.133 241 L CA -0.328 54.586 54.840 0.123 0.000 0.812 241 L CB 0.375 42.457 42.059 0.039 0.000 1.125 241 L HN 0.250 nan 8.230 nan 0.000 0.452 242 K N 2.136 122.607 120.400 0.119 0.000 2.367 242 K HA 0.293 4.613 4.320 0.000 0.000 0.263 242 K C -0.904 175.756 176.600 0.100 0.000 1.000 242 K CA -0.770 55.576 56.287 0.099 0.000 0.891 242 K CB 1.363 33.923 32.500 0.101 0.000 1.117 242 K HN 0.381 nan 8.250 nan 0.000 0.443 243 E N 1.521 121.779 120.200 0.096 0.000 2.415 243 E HA -0.054 4.296 4.350 0.000 0.000 0.260 243 E C 0.676 177.368 176.600 0.155 0.000 1.016 243 E CA 0.060 56.535 56.400 0.125 0.000 0.924 243 E CB 0.863 30.628 29.700 0.107 0.000 0.961 243 E HN 0.687 nan 8.360 nan 0.000 0.459 244 A N 4.193 127.155 122.820 0.236 0.000 1.984 244 A HA 0.060 4.380 4.320 0.000 0.000 0.214 244 A C 0.359 178.122 177.584 0.299 0.000 1.173 244 A CA 0.122 52.325 52.037 0.278 0.000 0.673 244 A CB 0.146 19.363 19.000 0.361 0.000 0.830 244 A HN 0.527 nan 8.150 nan 0.000 0.453 245 F N 1.552 121.594 119.950 0.153 0.000 2.404 245 F HA 0.530 5.057 4.527 0.000 0.000 0.339 245 F C 0.297 176.046 175.800 -0.084 0.000 1.105 245 F CA -0.329 57.647 58.000 -0.040 0.000 1.087 245 F CB 1.426 40.287 39.000 -0.233 0.000 1.143 245 F HN 0.103 nan 8.300 nan 0.000 0.491 246 S N 6.098 121.589 115.700 -0.350 0.000 2.556 246 S HA 0.771 5.241 4.470 0.000 0.000 0.271 246 S C -1.869 172.263 174.600 -0.780 0.000 1.135 246 S CA -0.883 57.117 58.200 -0.333 0.000 0.858 246 S CB 1.931 65.019 63.200 -0.186 0.000 1.114 246 S HN 0.771 nan 8.310 nan 0.000 0.468 247 L N 2.463 123.182 121.223 -0.839 0.000 2.385 247 L HA 0.707 5.047 4.340 0.000 0.000 0.273 247 L C -1.183 174.938 176.870 -1.249 0.000 0.990 247 L CA -0.039 54.273 54.840 -0.879 0.000 0.821 247 L CB 1.549 43.398 42.059 -0.351 0.000 1.279 247 L HN 0.983 nan 8.230 nan 0.000 0.412 248 H N 2.205 120.734 119.070 -0.901 0.000 2.949 248 H HA 0.795 5.351 4.556 0.000 0.000 0.356 248 H C -1.079 173.610 175.328 -1.065 0.000 1.212 248 H CA -0.747 54.666 56.048 -1.057 0.000 1.136 248 H CB 2.176 31.064 29.762 -1.457 0.000 1.869 248 H HN 0.602 nan 8.280 nan 0.000 0.556 249 S N -0.443 114.933 115.700 -0.540 0.000 2.757 249 S HA 0.629 5.099 4.470 0.000 0.000 0.285 249 S C -1.405 173.227 174.600 0.054 0.000 1.196 249 S CA -0.748 57.350 58.200 -0.171 0.000 0.856 249 S CB 1.906 64.998 63.200 -0.180 0.000 1.212 249 S HN 0.626 nan 8.310 nan 0.000 0.516 250 R N 0.438 121.008 120.500 0.116 0.000 2.707 250 R HA 0.512 4.852 4.340 0.000 0.000 0.272 250 R C -1.286 175.051 176.300 0.061 0.000 1.011 250 R CA -0.810 55.357 56.100 0.112 0.000 0.893 250 R CB 1.229 31.629 30.300 0.167 0.000 1.233 250 R HN 0.520 nan 8.270 nan 0.000 0.464 251 L N 2.268 123.518 121.223 0.045 0.000 2.455 251 L HA 0.088 4.428 4.340 0.000 0.000 0.272 251 L C 1.368 178.277 176.870 0.064 0.000 1.174 251 L CA -0.154 54.711 54.840 0.043 0.000 0.869 251 L CB 0.825 42.903 42.059 0.032 0.000 1.130 251 L HN 0.605 nan 8.230 nan 0.000 0.474 252 V N -1.038 118.924 119.914 0.080 0.000 3.605 252 V HA 0.276 4.396 4.120 0.000 0.000 0.284 252 V C 0.360 176.547 176.094 0.155 0.000 1.386 252 V CA -0.043 62.310 62.300 0.089 0.000 1.053 252 V CB -0.585 31.277 31.823 0.066 0.000 0.857 252 V HN 0.872 nan 8.190 nan 0.000 0.436 253 H N -0.908 118.179 119.070 0.027 0.000 3.112 253 H HA 0.696 5.252 4.556 0.000 0.000 0.347 253 H C -2.261 173.101 175.328 0.057 0.000 1.188 253 H CA -0.485 55.586 56.048 0.037 0.000 1.240 253 H CB 2.751 32.531 29.762 0.029 0.000 1.920 253 H HN 0.061 nan 8.280 nan 0.000 0.535 254 V N 4.627 124.478 119.914 -0.105 0.000 2.686 254 V HA 0.378 4.498 4.120 0.000 0.000 0.306 254 V C -1.025 174.986 176.094 -0.137 0.000 1.065 254 V CA -0.728 61.527 62.300 -0.075 0.000 0.894 254 V CB 1.962 33.826 31.823 0.068 0.000 1.004 254 V HN 0.749 nan 8.190 nan 0.000 0.424 255 K N 2.429 122.805 120.400 -0.040 0.000 2.551 255 K HA 0.648 4.968 4.320 0.000 0.000 0.269 255 K C -1.371 175.122 176.600 -0.178 0.000 0.949 255 K CA -1.104 55.140 56.287 -0.072 0.000 0.849 255 K CB 2.812 35.171 32.500 -0.235 0.000 1.411 255 K HN 0.433 nan 8.250 nan 0.000 0.432 256 K N 3.335 123.401 120.400 -0.557 0.000 2.263 256 K HA 0.303 4.623 4.320 0.000 0.000 0.272 256 K C -0.878 175.433 176.600 -0.481 0.000 1.033 256 K CA -0.614 55.075 56.287 -0.997 0.000 0.884 256 K CB 0.651 32.198 32.500 -1.588 0.000 1.107 256 K HN 0.589 nan 8.250 nan 0.000 0.460 257 L N 3.433 124.452 121.223 -0.339 0.000 2.399 257 L HA 0.244 4.584 4.340 0.000 0.000 0.266 257 L C 0.344 177.111 176.870 -0.173 0.000 1.114 257 L CA -0.830 53.900 54.840 -0.185 0.000 0.804 257 L CB 1.388 43.397 42.059 -0.084 0.000 1.146 257 L HN 0.564 nan 8.230 nan 0.000 0.451 258 Q N 2.917 122.646 119.800 -0.119 0.000 2.222 258 Q HA 0.345 4.686 4.340 0.000 0.000 0.252 258 Q C -2.239 173.716 176.000 -0.075 0.000 0.926 258 Q CA -2.152 53.592 55.803 -0.098 0.000 0.899 258 Q CB 1.240 29.931 28.738 -0.079 0.000 1.250 258 Q HN 0.278 nan 8.270 nan 0.000 0.441 259 P HA -0.061 nan 4.420 nan 0.000 0.261 259 P C 0.431 177.693 177.300 -0.063 0.000 1.183 259 P CA 1.078 64.140 63.100 -0.063 0.000 0.761 259 P CB 0.418 32.086 31.700 -0.052 0.000 0.785 260 G N 2.343 111.096 108.800 -0.079 0.000 2.231 260 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 260 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 260 G C -0.064 174.796 174.900 -0.067 0.000 0.996 260 G CA -0.412 44.644 45.100 -0.073 0.000 0.645 260 G HN 0.560 nan 8.290 nan 0.000 0.498 261 E N 1.079 121.243 120.200 -0.061 0.000 2.338 261 E HA 0.482 4.832 4.350 0.000 0.000 0.272 261 E C -0.026 176.557 176.600 -0.029 0.000 1.029 261 E CA -0.204 56.174 56.400 -0.036 0.000 0.872 261 E CB 0.727 30.411 29.700 -0.026 0.000 1.015 261 E HN 0.117 nan 8.360 nan 0.000 0.417 262 K N 0.998 121.395 120.400 -0.004 0.000 2.098 262 K HA 0.422 4.742 4.320 0.000 0.000 0.257 262 K C -0.807 175.840 176.600 0.079 0.000 0.999 262 K CA -0.462 55.841 56.287 0.026 0.000 0.924 262 K CB 1.293 33.808 32.500 0.024 0.000 1.028 262 K HN 0.153 nan 8.250 nan 0.000 0.466 263 V N 1.182 121.184 119.914 0.146 0.000 2.709 263 V HA 0.497 4.617 4.120 0.000 0.000 0.308 263 V C -0.197 175.936 176.094 0.065 0.000 1.062 263 V CA -0.705 61.667 62.300 0.120 0.000 0.901 263 V CB 1.621 33.560 31.823 0.193 0.000 1.003 263 V HN 0.955 nan 8.190 nan 0.000 0.425 264 S N 2.871 118.543 115.700 -0.046 0.000 3.654 264 S HA -0.191 4.279 4.470 0.000 0.000 0.640 264 S C -0.296 174.246 174.600 -0.097 0.000 2.223 264 S CA 0.094 58.199 58.200 -0.160 0.000 2.391 264 S CB -0.634 62.527 63.200 -0.065 0.000 0.328 264 S HN 0.618 nan 8.310 nan 0.000 1.790 265 F N 1.772 121.768 119.950 0.076 0.000 2.607 265 F HA 0.369 4.897 4.527 0.000 0.000 0.374 265 F C 1.957 177.795 175.800 0.064 0.000 1.104 265 F CA 1.053 59.094 58.000 0.069 0.000 1.296 265 F CB 0.156 39.202 39.000 0.075 0.000 1.085 265 F HN 1.106 nan 8.300 nan 0.000 0.584 266 G N 1.973 110.941 108.800 0.280 0.000 2.179 266 G HA2 -0.136 3.824 3.960 0.000 0.000 0.260 266 G HA3 -0.136 3.824 3.960 0.000 0.000 0.260 266 G C 0.704 175.677 174.900 0.123 0.000 0.977 266 G CA -0.004 45.195 45.100 0.164 0.000 0.641 266 G HN 1.921 nan 8.290 nan 0.000 0.533 267 A N -1.925 120.968 122.820 0.121 0.000 2.826 267 A HA -0.179 4.141 4.320 0.000 0.000 0.274 267 A C 1.942 179.581 177.584 0.091 0.000 1.443 267 A CA 2.377 54.466 52.037 0.087 0.000 0.833 267 A CB -2.474 16.564 19.000 0.062 0.000 1.023 267 A HN 1.616 nan 8.150 nan 0.000 0.600 268 T N -1.624 113.003 114.554 0.122 0.000 2.653 268 T HA -0.099 4.251 4.350 0.000 0.000 0.268 268 T C 0.817 175.617 174.700 0.167 0.000 1.035 268 T CA 2.096 64.277 62.100 0.134 0.000 1.154 268 T CB -0.130 68.826 68.868 0.147 0.000 0.862 268 T HN 0.836 nan 8.240 nan 0.000 0.441 269 Y N 1.255 121.582 120.300 0.044 0.000 2.387 269 Y HA 0.469 5.019 4.550 0.000 0.000 0.330 269 Y C -0.677 175.237 175.900 0.024 0.000 1.133 269 Y CA -0.730 57.392 58.100 0.038 0.000 1.152 269 Y CB 1.484 39.966 38.460 0.037 0.000 1.215 269 Y HN -0.159 nan 8.280 nan 0.000 0.466 270 T N 5.242 119.304 114.554 -0.821 0.000 2.937 270 T HA 0.609 4.959 4.350 0.000 0.000 0.297 270 T C -0.835 173.347 174.700 -0.863 0.000 0.991 270 T CA -0.578 61.165 62.100 -0.596 0.000 0.990 270 T CB 0.911 69.609 68.868 -0.284 0.000 0.991 270 T HN 0.870 nan 8.240 nan 0.000 0.440 271 A N 2.665 125.169 122.820 -0.528 0.000 2.488 271 A HA 0.335 4.655 4.320 0.000 0.000 0.249 271 A C 1.005 178.480 177.584 -0.182 0.000 1.083 271 A CA -0.037 51.841 52.037 -0.265 0.000 0.768 271 A CB 0.299 19.278 19.000 -0.036 0.000 1.017 271 A HN 0.834 nan 8.150 nan 0.000 0.496 272 Q N 0.558 120.285 119.800 -0.122 0.000 2.297 272 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 272 Q C 0.951 176.923 176.000 -0.047 0.000 0.931 272 Q CA 1.500 57.255 55.803 -0.079 0.000 0.885 272 Q CB 0.340 29.045 28.738 -0.056 0.000 0.991 272 Q HN 0.957 nan 8.270 nan 0.000 0.498 273 T N -3.419 111.118 114.554 -0.029 0.000 2.716 273 T HA 0.387 4.737 4.350 0.000 0.000 0.286 273 T C -0.851 173.827 174.700 -0.036 0.000 1.052 273 T CA -1.095 60.989 62.100 -0.025 0.000 1.024 273 T CB 1.244 70.108 68.868 -0.007 0.000 1.349 273 T HN 0.027 nan 8.240 nan 0.000 0.525 274 E N 1.182 121.353 120.200 -0.048 0.000 2.220 274 E HA 0.283 4.633 4.350 0.000 0.000 0.272 274 E C -0.171 176.374 176.600 -0.092 0.000 1.099 274 E CA -0.275 56.066 56.400 -0.098 0.000 0.907 274 E CB 0.090 29.730 29.700 -0.099 0.000 1.022 274 E HN 0.652 nan 8.360 nan 0.000 0.428 275 E N 3.271 123.384 120.200 -0.145 0.000 2.429 275 E HA 0.353 4.703 4.350 0.000 0.000 0.276 275 E C -1.334 175.139 176.600 -0.212 0.000 0.953 275 E CA -1.129 55.227 56.400 -0.075 0.000 0.787 275 E CB 0.682 30.409 29.700 0.046 0.000 1.307 275 E HN 0.331 nan 8.360 nan 0.000 0.458 276 W N 1.267 122.567 121.300 -0.000 0.000 2.433 276 W HA 0.466 5.126 4.660 0.000 0.000 0.315 276 W C -0.585 175.916 176.519 -0.031 0.000 1.087 276 W CA -0.596 56.736 57.345 -0.021 0.000 1.205 276 W CB 1.171 30.615 29.460 -0.026 0.000 1.288 276 W HN 0.307 nan 8.180 nan 0.000 0.504 277 I N 3.205 123.862 120.570 0.145 0.000 2.465 277 I HA 0.525 4.695 4.170 0.000 0.000 0.291 277 I C 0.508 176.646 176.117 0.035 0.000 1.014 277 I CA -0.780 60.553 61.300 0.055 0.000 1.093 277 I CB 0.948 38.947 38.000 -0.001 0.000 1.267 277 I HN 0.538 nan 8.210 nan 0.000 0.431 278 G N 3.761 112.574 108.800 0.023 0.000 2.432 278 G HA2 0.679 4.639 3.960 0.000 0.000 0.331 278 G HA3 0.679 4.639 3.960 0.000 0.000 0.331 278 G C -0.918 173.985 174.900 0.005 0.000 1.170 278 G CA -0.274 44.833 45.100 0.012 0.000 0.943 278 G HN 0.475 nan 8.290 nan 0.000 0.483 279 T N 1.251 115.822 114.554 0.028 0.000 2.807 279 T HA 0.548 4.898 4.350 0.000 0.000 0.279 279 T C 0.080 174.799 174.700 0.032 0.000 0.993 279 T CA -0.184 61.938 62.100 0.037 0.000 0.970 279 T CB 1.069 69.987 68.868 0.085 0.000 0.950 279 T HN 0.601 nan 8.240 nan 0.000 0.441 280 I N 0.912 121.485 120.570 0.004 0.000 2.530 280 I HA 0.602 4.773 4.170 0.000 0.000 0.297 280 I C -2.506 173.601 176.117 -0.018 0.000 1.011 280 I CA -3.310 57.981 61.300 -0.014 0.000 1.107 280 I CB 2.587 40.547 38.000 -0.067 0.000 1.285 280 I HN 0.270 nan 8.210 nan 0.000 0.436 281 P HA 0.320 nan 4.420 nan 0.000 0.225 281 P C -0.605 176.677 177.300 -0.029 0.000 1.768 281 P CA 0.367 63.467 63.100 0.000 0.000 0.943 281 P CB 0.106 31.828 31.700 0.037 0.000 1.936 282 I N -0.078 120.454 120.570 -0.063 0.000 2.692 282 I HA 0.692 4.862 4.170 0.000 0.000 0.293 282 I C -0.656 175.447 176.117 -0.023 0.000 1.200 282 I CA -0.593 60.656 61.300 -0.085 0.000 1.036 282 I CB 2.376 40.243 38.000 -0.222 0.000 1.258 282 I HN 0.138 nan 8.210 nan 0.000 0.421 283 G N 3.869 112.678 108.800 0.015 0.000 2.921 283 G HA2 0.235 4.195 3.960 0.000 0.000 0.291 283 G HA3 0.235 4.195 3.960 0.000 0.000 0.291 283 G C -0.405 174.563 174.900 0.114 0.000 1.370 283 G CA -0.248 44.876 45.100 0.040 0.000 0.847 283 G HN 0.682 nan 8.290 nan 0.000 0.532 284 Y N -1.345 119.048 120.300 0.154 0.000 2.483 284 Y HA 0.271 4.821 4.550 0.000 0.000 0.291 284 Y C 2.357 178.309 175.900 0.087 0.000 1.143 284 Y CA 1.085 59.252 58.100 0.112 0.000 1.289 284 Y CB -0.678 37.823 38.460 0.067 0.000 0.983 284 Y HN 0.348 nan 8.280 nan 0.000 0.556 285 A N 0.295 123.131 122.820 0.026 0.000 2.209 285 A HA -0.053 4.267 4.320 0.000 0.000 0.212 285 A C 1.389 178.998 177.584 0.042 0.000 1.158 285 A CA 1.187 53.272 52.037 0.080 0.000 0.742 285 A CB -0.467 18.525 19.000 -0.014 0.000 0.790 285 A HN 0.522 nan 8.150 nan 0.000 0.472 286 D N -1.513 118.916 120.400 0.048 0.000 2.369 286 D HA 0.251 4.891 4.640 0.000 0.000 0.211 286 D C 1.285 177.643 176.300 0.096 0.000 1.077 286 D CA 1.001 55.014 54.000 0.021 0.000 0.842 286 D CB 0.588 41.392 40.800 0.007 0.000 0.947 286 D HN 0.537 nan 8.370 nan 0.000 0.509 287 G N 0.827 109.718 108.800 0.150 0.000 2.179 287 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 287 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 287 G C -0.012 175.007 174.900 0.199 0.000 0.990 287 G CA -0.327 44.859 45.100 0.143 0.000 0.646 287 G HN 0.357 nan 8.290 nan 0.000 0.517 288 W N 3.743 125.060 121.300 0.028 0.000 1.912 288 W HA 0.564 5.224 4.660 0.000 0.000 0.399 288 W C 0.508 177.075 176.519 0.080 0.000 0.800 288 W CA -0.767 56.593 57.345 0.026 0.000 1.593 288 W CB -0.383 29.086 29.460 0.015 0.000 1.769 288 W HN 0.088 nan 8.180 nan 0.000 0.281 289 L N 3.920 125.074 121.223 -0.115 0.000 2.516 289 L HA -0.071 4.269 4.340 0.000 0.000 0.288 289 L C 1.885 178.682 176.870 -0.123 0.000 1.246 289 L CA 0.381 55.170 54.840 -0.085 0.000 0.844 289 L CB 0.296 42.267 42.059 -0.147 0.000 1.106 289 L HN 0.350 nan 8.230 nan 0.000 0.509 290 R N 1.099 121.565 120.500 -0.057 0.000 2.159 290 R HA -0.162 4.178 4.340 0.000 0.000 0.237 290 R C 2.079 178.317 176.300 -0.104 0.000 1.131 290 R CA 1.147 57.219 56.100 -0.046 0.000 0.982 290 R CB -0.304 29.935 30.300 -0.103 0.000 0.868 290 R HN 0.498 nan 8.270 nan 0.000 0.453 291 R N 1.017 121.433 120.500 -0.140 0.000 2.249 291 R HA -0.073 4.267 4.340 0.000 0.000 0.230 291 R C 1.267 177.493 176.300 -0.123 0.000 1.121 291 R CA 0.843 56.863 56.100 -0.134 0.000 0.997 291 R CB -0.053 30.158 30.300 -0.148 0.000 0.867 291 R HN 0.223 nan 8.270 nan 0.000 0.465 292 L N 1.107 122.210 121.223 -0.199 0.000 2.627 292 L HA -0.001 4.339 4.340 0.000 0.000 0.232 292 L C 1.974 178.829 176.870 -0.025 0.000 1.150 292 L CA 0.014 54.743 54.840 -0.186 0.000 0.917 292 L CB 0.027 41.697 42.059 -0.648 0.000 1.104 292 L HN 0.278 nan 8.230 nan 0.000 0.445 293 Q N -1.123 118.633 119.800 -0.074 0.000 2.291 293 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 293 Q C 1.079 177.013 176.000 -0.110 0.000 0.976 293 Q CA 1.357 57.092 55.803 -0.114 0.000 0.875 293 Q CB -0.164 28.440 28.738 -0.224 0.000 0.927 293 Q HN 0.497 nan 8.270 nan 0.000 0.450 294 H N -1.193 118.025 119.070 0.246 0.000 2.517 294 H HA 0.213 4.769 4.556 0.000 0.000 0.282 294 H C -0.290 175.212 175.328 0.290 0.000 1.023 294 H CA -0.321 55.891 56.048 0.275 0.000 1.169 294 H CB 0.018 29.951 29.762 0.284 0.000 1.454 294 H HN 0.201 nan 8.280 nan 0.000 0.556 295 F N 2.154 122.095 119.950 -0.014 0.000 2.190 295 F HA 0.257 4.784 4.527 0.000 0.000 0.286 295 F C 1.015 176.776 175.800 -0.064 0.000 1.025 295 F CA -0.680 57.090 58.000 -0.383 0.000 1.135 295 F CB 0.642 39.265 39.000 -0.628 0.000 1.748 295 F HN 0.159 nan 8.300 nan 0.000 0.542 296 H N -1.092 117.560 119.070 -0.696 0.000 2.933 296 H HA 0.647 5.203 4.556 0.000 0.000 0.310 296 H C -1.661 173.463 175.328 -0.340 0.000 1.351 296 H CA -0.779 55.022 56.048 -0.413 0.000 1.137 296 H CB 0.744 30.250 29.762 -0.425 0.000 1.853 296 H HN 0.600 nan 8.280 nan 0.000 0.539 297 V N -1.292 118.607 119.914 -0.025 0.000 3.167 297 V HA 0.622 4.742 4.120 0.000 0.000 0.310 297 V C -0.848 175.255 176.094 0.016 0.000 1.207 297 V CA -1.263 61.018 62.300 -0.032 0.000 1.059 297 V CB 2.061 33.844 31.823 -0.065 0.000 1.079 297 V HN 0.640 nan 8.190 nan 0.000 0.446 298 L N 1.565 122.779 121.223 -0.015 0.000 2.296 298 L HA 0.838 5.178 4.340 0.000 0.000 0.286 298 L C -1.061 175.793 176.870 -0.026 0.000 1.023 298 L CA -0.704 54.130 54.840 -0.011 0.000 0.812 298 L CB 1.712 43.770 42.059 -0.002 0.000 1.223 298 L HN 0.579 nan 8.230 nan 0.000 0.421 299 V N 1.340 121.238 119.914 -0.026 0.000 2.777 299 V HA 0.239 4.359 4.120 0.000 0.000 0.306 299 V C -0.189 175.887 176.094 -0.029 0.000 1.112 299 V CA -0.559 61.724 62.300 -0.027 0.000 0.917 299 V CB 1.756 33.562 31.823 -0.029 0.000 1.018 299 V HN 0.846 nan 8.190 nan 0.000 0.426 300 D N 3.172 123.555 120.400 -0.027 0.000 2.945 300 D HA -0.155 4.485 4.640 0.000 0.000 0.225 300 D C 1.210 177.493 176.300 -0.029 0.000 1.158 300 D CA 2.340 56.321 54.000 -0.032 0.000 0.805 300 D CB -1.083 39.691 40.800 -0.043 0.000 1.098 300 D HN 1.986 nan 8.370 nan 0.000 0.426 301 G N -0.957 107.829 108.800 -0.023 0.000 2.143 301 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 301 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 301 G C 0.192 175.077 174.900 -0.026 0.000 0.991 301 G CA 0.815 45.902 45.100 -0.021 0.000 0.689 301 G HN 0.650 nan 8.290 nan 0.000 0.522 302 Q N -1.181 118.600 119.800 -0.032 0.000 2.553 302 Q HA 0.557 4.897 4.340 0.000 0.000 0.293 302 Q C -0.565 175.403 176.000 -0.054 0.000 1.038 302 Q CA -1.172 54.604 55.803 -0.045 0.000 0.777 302 Q CB 1.285 29.996 28.738 -0.046 0.000 1.487 302 Q HN 0.034 nan 8.270 nan 0.000 0.426 303 K N 0.936 121.279 120.400 -0.094 0.000 2.339 303 K HA 0.516 4.836 4.320 0.000 0.000 0.286 303 K C -1.015 175.525 176.600 -0.100 0.000 1.050 303 K CA -0.104 56.097 56.287 -0.143 0.000 0.956 303 K CB 0.946 33.238 32.500 -0.348 0.000 0.990 303 K HN 0.619 nan 8.250 nan 0.000 0.475 304 A N 6.104 128.897 122.820 -0.045 0.000 2.310 304 A HA 0.418 4.738 4.320 0.000 0.000 0.304 304 A C -2.350 175.238 177.584 0.006 0.000 1.231 304 A CA -1.692 50.331 52.037 -0.024 0.000 0.799 304 A CB 0.713 19.703 19.000 -0.017 0.000 1.162 304 A HN 0.370 nan 8.150 nan 0.000 0.486 305 P HA 0.162 nan 4.420 nan 0.000 0.268 305 P C -0.243 177.064 177.300 0.012 0.000 1.205 305 P CA 0.254 63.370 63.100 0.027 0.000 0.771 305 P CB 0.770 32.480 31.700 0.017 0.000 0.858 306 I N 2.195 122.792 120.570 0.045 0.000 2.575 306 I HA 0.118 4.288 4.170 0.000 0.000 0.285 306 I C 0.486 176.577 176.117 -0.042 0.000 1.085 306 I CA -0.278 61.044 61.300 0.036 0.000 1.403 306 I CB 0.848 38.918 38.000 0.117 0.000 1.409 306 I HN 0.062 nan 8.210 nan 0.000 0.557 307 V N 5.351 125.188 119.914 -0.129 0.000 2.604 307 V HA 0.749 4.869 4.120 0.000 0.000 0.305 307 V C 0.531 176.501 176.094 -0.207 0.000 1.043 307 V CA -0.026 62.082 62.300 -0.320 0.000 0.888 307 V CB 1.128 32.559 31.823 -0.653 0.000 0.995 307 V HN 1.124 nan 8.190 nan 0.000 0.429 308 G N 5.148 113.875 108.800 -0.123 0.000 2.697 308 G HA2 -0.212 3.748 3.960 0.000 0.000 0.240 308 G HA3 -0.212 3.748 3.960 0.000 0.000 0.240 308 G C -0.301 174.619 174.900 0.032 0.000 1.346 308 G CA -0.259 44.862 45.100 0.036 0.000 0.887 308 G HN 0.760 nan 8.290 nan 0.000 0.569 309 R N -0.905 119.639 120.500 0.073 0.000 2.490 309 R HA 0.515 4.855 4.340 0.000 0.000 0.278 309 R C 0.556 176.933 176.300 0.127 0.000 1.069 309 R CA -0.561 55.598 56.100 0.099 0.000 1.080 309 R CB 0.705 31.102 30.300 0.162 0.000 1.030 309 R HN 0.437 nan 8.270 nan 0.000 0.491 310 I N 2.430 123.097 120.570 0.162 0.000 2.416 310 I HA 0.044 4.214 4.170 0.000 0.000 0.288 310 I C 0.301 176.619 176.117 0.334 0.000 1.051 310 I CA -0.291 61.143 61.300 0.224 0.000 1.375 310 I CB 0.693 38.845 38.000 0.254 0.000 1.407 310 I HN 0.567 nan 8.210 nan 0.000 0.516 311 C N 5.395 124.828 119.300 0.222 0.000 2.411 311 C HA 0.167 4.627 4.460 0.000 0.000 0.358 311 C C 2.006 176.848 174.990 -0.246 0.000 1.349 311 C CA -0.546 58.591 59.018 0.199 0.000 2.326 311 C CB 1.138 28.942 27.740 0.106 0.000 2.166 311 C HN 0.903 nan 8.230 nan 0.000 0.609 312 M N 0.986 120.238 119.600 -0.581 0.000 2.159 312 M HA -0.131 4.349 4.480 0.000 0.000 0.263 312 M C 0.684 176.689 176.300 -0.493 0.000 1.063 312 M CA 1.999 56.611 55.300 -1.146 0.000 1.110 312 M CB -0.137 32.130 32.600 -0.555 0.000 1.374 312 M HN 0.702 nan 8.290 nan 0.000 0.411 313 D N -0.415 119.856 120.400 -0.215 0.000 2.500 313 D HA 0.115 4.755 4.640 0.000 0.000 0.217 313 D C -0.015 176.253 176.300 -0.053 0.000 1.159 313 D CA 0.128 54.066 54.000 -0.104 0.000 0.828 313 D CB 0.518 41.285 40.800 -0.054 0.000 1.039 313 D HN 0.570 nan 8.370 nan 0.000 0.512 314 Q N -0.011 119.765 119.800 -0.041 0.000 2.687 314 Q HA 0.548 4.889 4.340 0.000 0.000 0.295 314 Q C -1.128 174.885 176.000 0.021 0.000 0.920 314 Q CA -0.959 54.838 55.803 -0.010 0.000 0.766 314 Q CB 2.091 30.824 28.738 -0.009 0.000 1.467 314 Q HN 0.156 nan 8.270 nan 0.000 0.415 315 C N -1.127 118.187 119.300 0.024 0.000 3.288 315 C HA 0.901 5.361 4.460 0.000 0.000 0.318 315 C C -1.070 173.928 174.990 0.014 0.000 1.356 315 C CA -0.791 58.254 59.018 0.046 0.000 1.359 315 C CB 1.009 28.826 27.740 0.128 0.000 1.688 315 C HN 0.894 nan 8.230 nan 0.000 0.467 316 M N 2.353 121.954 119.600 0.001 0.000 2.508 316 M HA 0.808 5.288 4.480 0.000 0.000 0.327 316 M C -0.235 176.043 176.300 -0.037 0.000 1.160 316 M CA -0.938 54.347 55.300 -0.024 0.000 0.980 316 M CB 1.536 34.108 32.600 -0.046 0.000 1.693 316 M HN 0.844 nan 8.290 nan 0.000 0.452 317 I N -1.440 119.108 120.570 -0.037 0.000 2.769 317 I HA 0.656 4.826 4.170 0.000 0.000 0.298 317 I C -0.701 175.393 176.117 -0.037 0.000 1.128 317 I CA -1.097 60.180 61.300 -0.039 0.000 1.031 317 I CB 2.162 40.154 38.000 -0.015 0.000 1.235 317 I HN 0.654 nan 8.210 nan 0.000 0.423 318 R N 5.377 125.850 120.500 -0.046 0.000 2.248 318 R HA 0.530 4.871 4.340 0.000 0.000 0.328 318 R C -1.163 175.154 176.300 0.027 0.000 1.067 318 R CA -0.440 55.656 56.100 -0.007 0.000 0.924 318 R CB 0.558 30.851 30.300 -0.012 0.000 1.013 318 R HN 0.725 nan 8.270 nan 0.000 0.454 319 L N 6.978 128.244 121.223 0.071 0.000 2.399 319 L HA 0.330 4.670 4.340 0.000 0.000 0.266 319 L C -0.990 175.921 176.870 0.070 0.000 1.114 319 L CA -1.954 52.922 54.840 0.060 0.000 0.804 319 L CB 1.220 43.322 42.059 0.073 0.000 1.146 319 L HN 0.597 nan 8.230 nan 0.000 0.451 320 P HA 0.038 nan 4.420 nan 0.000 0.233 320 P C 0.421 177.727 177.300 0.011 0.000 1.167 320 P CA 0.662 63.770 63.100 0.014 0.000 0.770 320 P CB 0.617 32.306 31.700 -0.019 0.000 0.837 321 G N -0.091 108.682 108.800 -0.046 0.000 2.323 321 G HA2 0.233 4.193 3.960 0.000 0.000 0.291 321 G HA3 0.233 4.193 3.960 0.000 0.000 0.291 321 G C -3.407 171.093 174.900 -0.667 0.000 1.278 321 G CA -0.832 44.123 45.100 -0.241 0.000 0.860 321 G HN -0.243 nan 8.290 nan 0.000 0.504 322 P HA 0.451 nan 4.420 nan 0.000 0.267 322 P C -0.767 176.184 177.300 -0.581 0.000 1.205 322 P CA 0.287 62.578 63.100 -1.350 0.000 0.765 322 P CB 1.065 31.901 31.700 -1.441 0.000 0.828 323 L N 4.961 125.948 121.223 -0.393 0.000 2.434 323 L HA 0.494 4.834 4.340 0.000 0.000 0.260 323 L C -2.237 174.555 176.870 -0.131 0.000 0.983 323 L CA -2.440 52.278 54.840 -0.204 0.000 0.820 323 L CB 2.875 44.853 42.059 -0.134 0.000 1.361 323 L HN 0.240 nan 8.230 nan 0.000 0.410 324 P HA 0.123 nan 4.420 nan 0.000 0.275 324 P C -0.465 176.829 177.300 -0.010 0.000 1.228 324 P CA -0.286 62.788 63.100 -0.042 0.000 0.786 324 P CB 1.229 32.907 31.700 -0.038 0.000 0.927 325 V N 2.080 122.004 119.914 0.017 0.000 2.673 325 V HA 0.270 4.391 4.120 0.000 0.000 0.303 325 V C 1.769 177.879 176.094 0.026 0.000 1.046 325 V CA 1.923 64.246 62.300 0.039 0.000 1.126 325 V CB -0.226 31.633 31.823 0.060 0.000 0.934 325 V HN 1.106 nan 8.190 nan 0.000 0.487 326 G N 3.437 112.258 108.800 0.035 0.000 2.213 326 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 326 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 326 G C 0.339 175.262 174.900 0.037 0.000 0.992 326 G CA -0.001 45.120 45.100 0.035 0.000 0.632 326 G HN 0.759 nan 8.290 nan 0.000 0.511 327 T N 1.916 116.483 114.554 0.022 0.000 2.902 327 T HA 0.331 4.681 4.350 0.000 0.000 0.301 327 T C 0.612 175.333 174.700 0.035 0.000 1.012 327 T CA 0.716 62.825 62.100 0.015 0.000 1.151 327 T CB 1.218 70.080 68.868 -0.009 0.000 0.946 327 T HN 0.519 nan 8.240 nan 0.000 0.542 328 K N 2.771 123.198 120.400 0.046 0.000 2.401 328 K HA 0.289 4.609 4.320 0.000 0.000 0.278 328 K C -0.875 175.736 176.600 0.017 0.000 1.018 328 K CA -0.336 55.992 56.287 0.069 0.000 0.981 328 K CB 0.365 32.914 32.500 0.081 0.000 0.933 328 K HN 0.316 nan 8.250 nan 0.000 0.477 329 V N 3.425 123.334 119.914 -0.009 0.000 2.540 329 V HA 0.270 4.390 4.120 0.000 0.000 0.302 329 V C -0.557 175.479 176.094 -0.095 0.000 1.035 329 V CA -0.772 61.491 62.300 -0.061 0.000 0.873 329 V CB 2.076 33.843 31.823 -0.093 0.000 0.992 329 V HN 0.857 nan 8.190 nan 0.000 0.428 330 T N 5.733 120.242 114.554 -0.076 0.000 2.786 330 T HA 0.419 4.769 4.350 0.000 0.000 0.283 330 T C 0.736 175.328 174.700 -0.180 0.000 0.992 330 T CA -0.429 61.620 62.100 -0.085 0.000 0.954 330 T CB 1.284 70.174 68.868 0.038 0.000 0.934 330 T HN 0.321 nan 8.240 nan 0.000 0.440 331 L N 2.661 123.686 121.223 -0.329 0.000 2.253 331 L HA 0.428 4.768 4.340 0.000 0.000 0.205 331 L C 0.558 177.379 176.870 -0.081 0.000 1.078 331 L CA 1.169 55.812 54.840 -0.328 0.000 0.805 331 L CB -0.257 41.337 42.059 -0.775 0.000 0.963 331 L HN 0.587 nan 8.230 nan 0.000 0.459 332 I N -0.584 119.885 120.570 -0.169 0.000 2.529 332 I HA 0.576 4.746 4.170 0.000 0.000 0.284 332 I C 0.134 176.172 176.117 -0.131 0.000 1.088 332 I CA -0.314 60.961 61.300 -0.042 0.000 1.062 332 I CB 1.776 39.810 38.000 0.057 0.000 1.218 332 I HN 0.162 nan 8.210 nan 0.000 0.442 333 G N 5.267 114.053 108.800 -0.024 0.000 2.339 333 G HA2 0.163 4.123 3.960 0.000 0.000 0.275 333 G HA3 0.163 4.123 3.960 0.000 0.000 0.275 333 G C -1.951 172.971 174.900 0.037 0.000 1.323 333 G CA -0.940 44.166 45.100 0.009 0.000 0.927 333 G HN 0.589 nan 8.290 nan 0.000 0.486 334 R N 0.216 120.744 120.500 0.047 0.000 2.599 334 R HA 0.670 5.010 4.340 0.000 0.000 0.295 334 R C -1.275 175.040 176.300 0.024 0.000 0.963 334 R CA -0.553 55.566 56.100 0.032 0.000 0.883 334 R CB 1.565 31.879 30.300 0.023 0.000 1.171 334 R HN 0.530 nan 8.270 nan 0.000 0.450 335 Q N 2.528 122.336 119.800 0.014 0.000 2.337 335 Q HA 0.287 4.627 4.340 0.000 0.000 0.264 335 Q C -0.008 175.991 176.000 -0.002 0.000 1.007 335 Q CA 0.114 55.919 55.803 0.004 0.000 0.727 335 Q CB 2.107 30.846 28.738 0.001 0.000 1.256 335 Q HN 1.050 nan 8.270 nan 0.000 0.467 336 G N 3.225 112.023 108.800 -0.005 0.000 2.602 336 G HA2 -0.318 3.642 3.960 0.000 0.000 0.310 336 G HA3 -0.318 3.642 3.960 0.000 0.000 0.310 336 G C 0.084 174.982 174.900 -0.003 0.000 1.183 336 G CA 0.440 45.536 45.100 -0.006 0.000 0.979 336 G HN 0.698 nan 8.290 nan 0.000 0.545 337 D N 2.264 122.661 120.400 -0.005 0.000 2.463 337 D HA 0.287 4.927 4.640 0.000 0.000 0.224 337 D C 0.321 176.620 176.300 -0.001 0.000 1.174 337 D CA 0.288 54.287 54.000 -0.002 0.000 0.829 337 D CB 0.542 41.339 40.800 -0.005 0.000 0.993 337 D HN 0.364 nan 8.370 nan 0.000 0.497 338 E N 0.590 120.790 120.200 0.000 0.000 2.244 338 E HA 0.547 4.897 4.350 0.000 0.000 0.266 338 E C -0.737 175.874 176.600 0.020 0.000 0.914 338 E CA -1.007 55.395 56.400 0.004 0.000 0.794 338 E CB 3.341 33.035 29.700 -0.009 0.000 1.210 338 E HN -0.152 nan 8.360 nan 0.000 0.414 339 V N 2.401 122.337 119.914 0.036 0.000 3.000 339 V HA 0.476 4.596 4.120 0.000 0.000 0.300 339 V C -1.707 174.437 176.094 0.083 0.000 1.251 339 V CA -0.541 61.789 62.300 0.051 0.000 0.972 339 V CB 1.726 33.577 31.823 0.046 0.000 1.065 339 V HN 0.601 nan 8.190 nan 0.000 0.431 340 I N 6.105 126.730 120.570 0.091 0.000 2.410 340 I HA 0.548 4.718 4.170 0.000 0.000 0.286 340 I C 0.296 176.487 176.117 0.124 0.000 1.009 340 I CA -0.325 61.059 61.300 0.140 0.000 1.111 340 I CB 2.152 40.245 38.000 0.154 0.000 1.262 340 I HN 0.810 nan 8.210 nan 0.000 0.443 341 S N 5.495 121.270 115.700 0.126 0.000 2.713 341 S HA 0.529 4.999 4.470 0.000 0.000 0.283 341 S C 1.074 175.725 174.600 0.085 0.000 1.161 341 S CA -0.812 57.445 58.200 0.095 0.000 0.999 341 S CB 1.886 65.132 63.200 0.076 0.000 1.039 341 S HN 0.567 nan 8.310 nan 0.000 0.548 342 I N 0.692 121.296 120.570 0.055 0.000 2.286 342 I HA -0.174 3.996 4.170 0.000 0.000 0.248 342 I C 1.553 177.665 176.117 -0.008 0.000 1.115 342 I CA 1.311 62.615 61.300 0.007 0.000 1.392 342 I CB -0.439 37.542 38.000 -0.032 0.000 1.065 342 I HN 0.647 nan 8.210 nan 0.000 0.418 343 D N 0.887 121.296 120.400 0.015 0.000 2.144 343 D HA -0.182 4.458 4.640 0.000 0.000 0.199 343 D C 1.757 178.069 176.300 0.020 0.000 0.984 343 D CA 1.179 55.187 54.000 0.014 0.000 0.834 343 D CB -0.352 40.464 40.800 0.027 0.000 0.955 343 D HN 0.301 nan 8.370 nan 0.000 0.465 344 D N 0.077 120.511 120.400 0.058 0.000 2.097 344 D HA -0.097 4.543 4.640 0.000 0.000 0.195 344 D C 2.303 178.588 176.300 -0.025 0.000 0.989 344 D CA 0.480 54.544 54.000 0.106 0.000 0.827 344 D CB -0.239 40.699 40.800 0.229 0.000 0.966 344 D HN 0.075 nan 8.370 nan 0.000 0.456 345 V N 1.513 121.351 119.914 -0.126 0.000 2.343 345 V HA -0.231 3.889 4.120 0.000 0.000 0.247 345 V C 2.544 178.448 176.094 -0.316 0.000 1.051 345 V CA 1.761 63.803 62.300 -0.429 0.000 1.036 345 V CB -0.783 30.879 31.823 -0.270 0.000 0.654 345 V HN 0.172 nan 8.190 nan 0.000 0.451 346 A N 0.073 122.796 122.820 -0.162 0.000 1.877 346 A HA -0.263 4.057 4.320 0.000 0.000 0.216 346 A C 2.433 179.961 177.584 -0.095 0.000 1.186 346 A CA 2.084 54.051 52.037 -0.117 0.000 0.620 346 A CB -0.607 18.359 19.000 -0.058 0.000 0.822 346 A HN 0.471 nan 8.150 nan 0.000 0.443 347 R N -1.425 119.043 120.500 -0.054 0.000 2.083 347 R HA -0.245 4.095 4.340 0.000 0.000 0.237 347 R C 2.166 178.446 176.300 -0.034 0.000 1.137 347 R CA 2.172 58.259 56.100 -0.021 0.000 0.951 347 R CB -0.530 29.788 30.300 0.030 0.000 0.851 347 R HN 0.720 nan 8.270 nan 0.000 0.434 348 H N 0.274 119.244 119.070 -0.167 0.000 2.321 348 H HA -0.042 4.514 4.556 0.000 0.000 0.300 348 H C 1.873 177.083 175.328 -0.196 0.000 1.087 348 H CA 1.973 57.910 56.048 -0.185 0.000 1.319 348 H CB -0.134 29.383 29.762 -0.409 0.000 1.379 348 H HN 0.165 nan 8.280 nan 0.000 0.501 349 L N 0.189 121.300 121.223 -0.186 0.000 2.551 349 L HA -0.047 4.293 4.340 0.000 0.000 0.228 349 L C 0.719 177.495 176.870 -0.158 0.000 1.153 349 L CA 0.848 55.568 54.840 -0.200 0.000 0.851 349 L CB -0.150 41.777 42.059 -0.220 0.000 0.959 349 L HN 0.466 nan 8.230 nan 0.000 0.451 350 E N 1.004 121.124 120.200 -0.133 0.000 2.246 350 E HA -0.224 4.126 4.350 0.000 0.000 0.211 350 E C -0.083 176.466 176.600 -0.085 0.000 1.278 350 E CA 0.640 56.980 56.400 -0.098 0.000 0.694 350 E CB -0.648 28.992 29.700 -0.099 0.000 1.166 350 E HN 0.376 nan 8.360 nan 0.000 0.370 351 T N -0.369 114.138 114.554 -0.078 0.000 2.647 351 T HA 0.717 5.067 4.350 0.000 0.000 0.295 351 T C -0.399 174.278 174.700 -0.038 0.000 1.126 351 T CA -0.252 61.809 62.100 -0.065 0.000 1.040 351 T CB 0.993 69.813 68.868 -0.081 0.000 1.472 351 T HN 0.359 nan 8.240 nan 0.000 0.500 352 I N 1.079 121.641 120.570 -0.014 0.000 2.793 352 I HA 0.558 4.728 4.170 0.000 0.000 0.313 352 I C 1.303 177.458 176.117 0.065 0.000 0.998 352 I CA -1.065 60.263 61.300 0.048 0.000 1.140 352 I CB 1.523 39.578 38.000 0.092 0.000 1.327 352 I HN 0.754 nan 8.210 nan 0.000 0.491 353 N N 2.362 121.115 118.700 0.088 0.000 2.149 353 N HA -0.278 4.462 4.740 0.000 0.000 0.188 353 N C 1.336 176.854 175.510 0.012 0.000 1.019 353 N CA 1.677 54.737 53.050 0.016 0.000 0.857 353 N CB -0.996 37.477 38.487 -0.022 0.000 0.997 353 N HN 0.784 nan 8.380 nan 0.000 0.426 354 Y N 0.874 121.133 120.300 -0.067 0.000 2.102 354 Y HA -0.204 4.346 4.550 0.000 0.000 0.280 354 Y C 2.676 178.468 175.900 -0.181 0.000 1.178 354 Y CA 1.811 59.836 58.100 -0.125 0.000 1.146 354 Y CB -0.638 37.729 38.460 -0.155 0.000 0.968 354 Y HN 0.293 nan 8.280 nan 0.000 0.504 355 E N -0.025 120.195 120.200 0.033 0.000 2.150 355 E HA -0.146 4.204 4.350 0.000 0.000 0.193 355 E C 2.095 178.638 176.600 -0.095 0.000 0.985 355 E CA 1.114 57.482 56.400 -0.053 0.000 0.814 355 E CB -0.065 29.602 29.700 -0.056 0.000 0.752 355 E HN 0.265 nan 8.360 nan 0.000 0.466 356 V N 2.146 121.992 119.914 -0.114 0.000 2.233 356 V HA -0.192 3.928 4.120 0.000 0.000 0.247 356 V C -0.652 175.302 176.094 -0.234 0.000 1.050 356 V CA 2.300 64.505 62.300 -0.159 0.000 1.010 356 V CB -1.550 30.175 31.823 -0.164 0.000 0.637 356 V HN 0.399 nan 8.190 nan 0.000 0.444 357 P HA -0.091 nan 4.420 nan 0.000 0.219 357 P C 1.739 178.872 177.300 -0.280 0.000 1.150 357 P CA 1.367 64.111 63.100 -0.593 0.000 0.814 357 P CB -0.223 31.009 31.700 -0.781 0.000 0.787 358 C N -0.310 118.892 119.300 -0.164 0.000 2.419 358 C HA -0.044 4.416 4.460 0.000 0.000 0.281 358 C C 2.707 177.677 174.990 -0.033 0.000 1.336 358 C CA 1.609 60.582 59.018 -0.075 0.000 1.770 358 C CB -1.983 25.704 27.740 -0.088 0.000 1.929 358 C HN 0.312 nan 8.230 nan 0.000 0.509 359 T N 0.770 115.292 114.554 -0.052 0.000 3.043 359 T HA 0.117 4.467 4.350 0.000 0.000 0.263 359 T C 0.672 175.388 174.700 0.027 0.000 1.094 359 T CA 0.479 62.574 62.100 -0.008 0.000 1.127 359 T CB -0.136 68.716 68.868 -0.027 0.000 0.905 359 T HN 0.222 nan 8.240 nan 0.000 0.490 360 I N 4.291 124.869 120.570 0.014 0.000 2.576 360 I HA 0.067 4.237 4.170 0.000 0.000 0.288 360 I C 1.273 177.429 176.117 0.065 0.000 1.126 360 I CA -0.206 61.136 61.300 0.069 0.000 1.362 360 I CB -1.002 37.081 38.000 0.138 0.000 1.419 360 I HN 0.249 nan 8.210 nan 0.000 0.533 361 S N 7.141 122.867 115.700 0.043 0.000 2.606 361 S HA -0.006 4.464 4.470 0.000 0.000 0.257 361 S C 1.423 176.006 174.600 -0.027 0.000 1.327 361 S CA -0.140 58.083 58.200 0.039 0.000 0.984 361 S CB 0.322 63.515 63.200 -0.013 0.000 0.941 361 S HN 0.566 nan 8.310 nan 0.000 0.576 362 Y N -0.176 120.164 120.300 0.067 0.000 2.298 362 Y HA -0.036 4.514 4.550 0.000 0.000 0.287 362 Y C 2.348 178.282 175.900 0.057 0.000 1.164 362 Y CA 1.347 59.487 58.100 0.066 0.000 1.229 362 Y CB -0.690 37.809 38.460 0.065 0.000 0.977 362 Y HN 0.610 nan 8.280 nan 0.000 0.538 363 R N 0.641 120.524 120.500 -1.028 0.000 2.241 363 R HA 0.036 4.376 4.340 0.000 0.000 0.224 363 R C -0.347 175.799 176.300 -0.256 0.000 1.101 363 R CA 0.607 56.294 56.100 -0.688 0.000 0.995 363 R CB -0.071 29.796 30.300 -0.722 0.000 0.870 363 R HN 0.232 nan 8.270 nan 0.000 0.463 364 V N 2.909 122.711 119.914 -0.188 0.000 2.364 364 V HA 0.237 4.357 4.120 0.000 0.000 0.272 364 V C -2.187 173.832 176.094 -0.125 0.000 1.036 364 V CA -2.102 60.124 62.300 -0.124 0.000 0.880 364 V CB 1.365 33.134 31.823 -0.090 0.000 0.991 364 V HN 0.040 nan 8.190 nan 0.000 0.460 365 P HA 0.318 nan 4.420 nan 0.000 0.269 365 P C -0.631 176.507 177.300 -0.270 0.000 1.209 365 P CA -0.411 62.518 63.100 -0.285 0.000 0.776 365 P CB 0.551 31.839 31.700 -0.687 0.000 0.876 366 R N 2.532 122.898 120.500 -0.223 0.000 2.343 366 R HA 0.490 4.830 4.340 0.000 0.000 0.320 366 R C -0.453 175.573 176.300 -0.457 0.000 0.956 366 R CA -0.340 55.537 56.100 -0.371 0.000 0.836 366 R CB 0.353 30.422 30.300 -0.384 0.000 1.151 366 R HN 0.463 nan 8.270 nan 0.000 0.450 367 I N 4.452 124.787 120.570 -0.391 0.000 2.331 367 I HA 0.312 4.482 4.170 0.000 0.000 0.292 367 I C -0.493 175.387 176.117 -0.395 0.000 0.998 367 I CA -0.510 60.633 61.300 -0.261 0.000 1.267 367 I CB 0.816 38.782 38.000 -0.057 0.000 1.386 367 I HN 0.358 nan 8.210 nan 0.000 0.476 368 F N 5.784 125.699 119.950 -0.057 0.000 2.420 368 F HA 0.479 5.006 4.527 0.000 0.000 0.342 368 F C -0.227 175.501 175.800 -0.120 0.000 1.113 368 F CA -0.391 57.617 58.000 0.014 0.000 1.059 368 F CB 0.966 39.976 39.000 0.016 0.000 1.128 368 F HN 0.168 nan 8.300 nan 0.000 0.475 369 F N 2.158 122.205 119.950 0.161 0.000 2.469 369 F HA 0.732 5.259 4.527 0.000 0.000 0.332 369 F C -0.120 175.720 175.800 0.066 0.000 1.103 369 F CA -0.889 57.167 58.000 0.094 0.000 0.979 369 F CB 2.011 41.047 39.000 0.059 0.000 1.137 369 F HN 0.263 nan 8.300 nan 0.000 0.463 370 R N 0.615 121.212 120.500 0.162 0.000 2.548 370 R HA 0.406 4.746 4.340 0.000 0.000 0.280 370 R C -1.046 175.240 176.300 -0.023 0.000 1.061 370 R CA -0.990 55.081 56.100 -0.049 0.000 0.915 370 R CB 0.360 30.576 30.300 -0.139 0.000 1.210 370 R HN 0.744 nan 8.270 nan 0.000 0.442 371 H N 3.379 122.489 119.070 0.067 0.000 2.791 371 H HA -0.214 4.342 4.556 0.000 0.000 0.302 371 H C -0.325 175.048 175.328 0.074 0.000 1.198 371 H CA 1.163 57.234 56.048 0.039 0.000 1.145 371 H CB -0.869 28.898 29.762 0.008 0.000 1.385 371 H HN 0.781 nan 8.280 nan 0.000 0.409 372 K N -1.928 118.584 120.400 0.187 0.000 3.274 372 K HA -0.279 4.041 4.320 0.000 0.000 0.300 372 K C 0.184 176.944 176.600 0.265 0.000 1.230 372 K CA 1.555 57.961 56.287 0.198 0.000 0.884 372 K CB -0.782 31.793 32.500 0.125 0.000 1.242 372 K HN 0.776 nan 8.250 nan 0.000 0.467 373 R N -0.055 120.599 120.500 0.256 0.000 2.744 373 R HA 0.536 4.876 4.340 0.000 0.000 0.279 373 R C -0.388 175.911 176.300 -0.002 0.000 0.977 373 R CA -1.062 55.135 56.100 0.162 0.000 0.906 373 R CB 1.134 31.488 30.300 0.091 0.000 1.197 373 R HN -0.019 nan 8.270 nan 0.000 0.463 374 I N 3.370 123.790 120.570 -0.250 0.000 2.662 374 I HA -0.099 4.071 4.170 0.000 0.000 0.285 374 I C 1.410 177.402 176.117 -0.209 0.000 1.161 374 I CA 0.342 61.323 61.300 -0.531 0.000 1.415 374 I CB 0.871 38.570 38.000 -0.503 0.000 1.385 374 I HN 0.772 nan 8.210 nan 0.000 0.552 375 M N 6.574 126.091 119.600 -0.139 0.000 2.412 375 M HA 0.086 4.566 4.480 0.000 0.000 0.263 375 M C 0.254 176.548 176.300 -0.010 0.000 1.122 375 M CA 1.178 56.462 55.300 -0.028 0.000 1.179 375 M CB 0.525 33.139 32.600 0.023 0.000 1.335 375 M HN 0.702 nan 8.290 nan 0.000 0.465 376 E N -1.130 119.091 120.200 0.035 0.000 2.429 376 E HA 0.500 4.850 4.350 0.000 0.000 0.280 376 E C -1.536 175.164 176.600 0.166 0.000 1.068 376 E CA -1.192 55.251 56.400 0.072 0.000 0.837 376 E CB 1.790 31.519 29.700 0.049 0.000 1.357 376 E HN 0.012 nan 8.360 nan 0.000 0.455 377 V N 0.529 120.528 119.914 0.141 0.000 2.735 377 V HA 0.610 4.730 4.120 0.000 0.000 0.310 377 V C -0.581 175.621 176.094 0.179 0.000 1.061 377 V CA -0.810 61.576 62.300 0.143 0.000 0.913 377 V CB 1.758 33.637 31.823 0.093 0.000 1.005 377 V HN 0.690 nan 8.190 nan 0.000 0.428 378 R N 3.221 123.839 120.500 0.197 0.000 2.409 378 R HA 0.469 4.810 4.340 0.000 0.000 0.313 378 R C -1.059 175.298 176.300 0.095 0.000 0.953 378 R CA -0.440 55.775 56.100 0.192 0.000 0.849 378 R CB 0.946 31.457 30.300 0.351 0.000 1.171 378 R HN 0.746 nan 8.270 nan 0.000 0.458 379 N N 3.436 122.192 118.700 0.094 0.000 2.564 379 N HA 0.222 4.962 4.740 0.000 0.000 0.248 379 N C 0.360 175.938 175.510 0.114 0.000 0.986 379 N CA -0.147 52.951 53.050 0.080 0.000 0.921 379 N CB 1.863 40.420 38.487 0.117 0.000 1.136 379 N HN 0.697 nan 8.380 nan 0.000 0.509 380 A N 3.645 126.542 122.820 0.128 0.000 1.986 380 A HA -0.132 4.188 4.320 0.000 0.000 0.220 380 A C 1.608 179.300 177.584 0.180 0.000 1.171 380 A CA 1.516 53.654 52.037 0.169 0.000 0.640 380 A CB -0.640 18.503 19.000 0.239 0.000 0.811 380 A HN 0.809 nan 8.150 nan 0.000 0.451 381 I N -3.508 117.175 120.570 0.187 0.000 3.941 381 I HA 0.400 4.570 4.170 0.000 0.000 0.335 381 I C 0.892 177.095 176.117 0.144 0.000 1.402 381 I CA -0.217 61.190 61.300 0.178 0.000 1.112 381 I CB -0.336 37.796 38.000 0.220 0.000 1.043 381 I HN 0.079 nan 8.210 nan 0.000 0.395 382 G N 1.678 110.562 108.800 0.139 0.000 2.594 382 G HA2 0.464 4.424 3.960 0.000 0.000 0.243 382 G HA3 0.464 4.424 3.960 0.000 0.000 0.243 382 G C 0.568 175.534 174.900 0.109 0.000 1.229 382 G CA 0.165 45.349 45.100 0.140 0.000 0.843 382 G HN 0.665 nan 8.290 nan 0.000 0.578 383 R N 0.000 120.562 120.500 0.103 0.000 2.786 383 R HA 0.000 4.340 4.340 0.000 0.000 0.208 383 R CA 0.000 56.144 56.100 0.073 0.000 0.921 383 R CB 0.000 30.337 30.300 0.062 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535