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 2nx5_1_U DATA FIRST_RESID 1 DATA SEQUENCE DAGITQSPRH KVTETGTPVT LRcHQTENHR YMYWYRQDPG HGLRLIHYSY DATA SEQUENCE GVKDTDKGEV SDXGYSVSRS KTEDFLLTLE SATSSQTSVY FcATGTGDSN DATA SEQUENCE QXXXPQHFGD GTRLSILEDL NKVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFFPDHVEL SWWVNGKEVH SGVCTDPQPL KEQPALNDSR YALSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.039 54.000 0.065 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 A N 0.100 122.965 122.820 0.075 0.000 2.840 2 A HA 0.574 4.896 4.320 0.002 0.000 0.269 2 A C 1.742 179.338 177.584 0.019 0.000 1.439 2 A CA 0.809 52.887 52.037 0.069 0.000 1.083 2 A CB -0.461 18.618 19.000 0.132 0.000 1.019 2 A HN 0.561 nan 8.150 nan 0.000 0.607 3 G N -0.448 108.358 108.800 0.009 0.000 2.363 3 G HA2 -0.273 3.689 3.960 0.002 0.000 0.238 3 G HA3 -0.273 3.689 3.960 0.002 0.000 0.238 3 G C 0.269 175.164 174.900 -0.009 0.000 1.062 3 G CA 0.307 45.392 45.100 -0.025 0.000 0.629 3 G HN 0.561 nan 8.290 nan 0.000 0.514 4 I N 2.589 123.167 120.570 0.013 0.000 2.529 4 I HA 0.465 4.636 4.170 0.002 0.000 0.284 4 I C 0.412 176.574 176.117 0.076 0.000 1.082 4 I CA 0.300 61.618 61.300 0.032 0.000 1.406 4 I CB 1.385 39.415 38.000 0.050 0.000 1.405 4 I HN 0.140 nan 8.210 nan 0.000 0.548 5 T N 5.166 119.784 114.554 0.107 0.000 2.876 5 T HA 0.482 4.833 4.350 0.002 0.000 0.289 5 T C -0.716 174.051 174.700 0.112 0.000 1.014 5 T CA -0.818 61.352 62.100 0.117 0.000 0.986 5 T CB 1.811 70.765 68.868 0.144 0.000 1.021 5 T HN 0.514 nan 8.240 nan 0.000 0.458 6 Q N 1.576 121.425 119.800 0.082 0.000 2.337 6 Q HA 0.635 4.976 4.340 0.002 0.000 0.270 6 Q C -1.241 174.795 176.000 0.060 0.000 1.043 6 Q CA -0.592 55.262 55.803 0.084 0.000 0.794 6 Q CB 1.463 30.240 28.738 0.066 0.000 1.281 6 Q HN 0.879 nan 8.270 nan 0.000 0.446 7 S N 3.320 119.065 115.700 0.075 0.000 2.546 7 S HA 0.722 5.194 4.470 0.002 0.000 0.272 7 S C -2.901 171.718 174.600 0.033 0.000 1.140 7 S CA -1.243 56.978 58.200 0.036 0.000 0.920 7 S CB 1.929 65.144 63.200 0.025 0.000 1.083 7 S HN 0.440 nan 8.310 nan 0.000 0.476 8 P HA 0.422 nan 4.420 nan 0.000 0.276 8 P C 0.074 177.341 177.300 -0.055 0.000 1.244 8 P CA -0.671 62.418 63.100 -0.018 0.000 0.801 8 P CB 0.899 32.586 31.700 -0.022 0.000 1.006 9 R N 0.080 120.533 120.500 -0.079 0.000 2.100 9 R HA 0.049 4.390 4.340 0.002 0.000 0.220 9 R C 0.183 176.183 176.300 -0.500 0.000 1.091 9 R CA 0.944 56.907 56.100 -0.228 0.000 0.986 9 R CB -0.275 29.929 30.300 -0.160 0.000 0.888 9 R HN 0.661 nan 8.270 nan 0.000 0.444 10 H N -0.565 118.352 119.070 -0.256 0.000 2.679 10 H HA 0.457 5.014 4.556 0.003 0.000 0.360 10 H C -0.806 174.479 175.328 -0.072 0.000 1.105 10 H CA -0.783 55.140 56.048 -0.209 0.000 1.196 10 H CB 1.864 31.421 29.762 -0.343 0.000 1.636 10 H HN -0.287 nan 8.280 nan 0.000 0.531 11 K N 2.041 122.513 120.400 0.121 0.000 2.550 11 K HA 0.443 4.764 4.320 0.002 0.000 0.252 11 K C -1.705 174.949 176.600 0.090 0.000 0.943 11 K CA -0.678 55.652 56.287 0.071 0.000 0.806 11 K CB 2.916 35.418 32.500 0.003 0.000 1.289 11 K HN 0.449 nan 8.250 nan 0.000 0.435 12 V N 2.996 122.934 119.914 0.041 0.000 2.443 12 V HA 0.651 4.773 4.120 0.002 0.000 0.293 12 V C -1.029 175.085 176.094 0.033 0.000 1.021 12 V CA 0.028 62.340 62.300 0.021 0.000 0.848 12 V CB 1.623 33.427 31.823 -0.031 0.000 0.998 12 V HN 0.849 nan 8.190 nan 0.000 0.424 13 T N 4.373 118.951 114.554 0.039 0.000 2.865 13 T HA 0.448 4.800 4.350 0.002 0.000 0.294 13 T C -0.865 173.864 174.700 0.050 0.000 1.119 13 T CA -0.417 61.705 62.100 0.036 0.000 1.007 13 T CB 1.995 70.868 68.868 0.008 0.000 1.225 13 T HN 0.892 nan 8.240 nan 0.000 0.515 14 E N 0.757 120.985 120.200 0.045 0.000 2.318 14 E HA 0.385 4.736 4.350 0.002 0.000 0.265 14 E C -0.401 176.217 176.600 0.029 0.000 1.069 14 E CA -0.465 55.965 56.400 0.049 0.000 0.893 14 E CB 0.878 30.607 29.700 0.048 0.000 1.076 14 E HN 0.636 nan 8.360 nan 0.000 0.414 15 T N 1.265 115.838 114.554 0.033 0.000 2.946 15 T HA 0.241 4.592 4.350 0.002 0.000 0.311 15 T C 0.576 175.278 174.700 0.003 0.000 1.063 15 T CA 0.727 62.838 62.100 0.018 0.000 1.139 15 T CB 0.484 69.367 68.868 0.025 0.000 0.994 15 T HN 0.756 nan 8.240 nan 0.000 0.547 16 G N 2.375 111.168 108.800 -0.011 0.000 2.326 16 G HA2 -0.153 3.809 3.960 0.002 0.000 0.286 16 G HA3 -0.153 3.809 3.960 0.002 0.000 0.286 16 G C 0.054 174.941 174.900 -0.021 0.000 1.096 16 G CA -0.100 44.989 45.100 -0.019 0.000 1.003 16 G HN 0.956 nan 8.290 nan 0.000 0.503 17 T N 0.609 115.144 114.554 -0.030 0.000 3.105 17 T HA 0.530 4.881 4.350 0.002 0.000 0.321 17 T C -2.825 171.844 174.700 -0.051 0.000 1.135 17 T CA -0.748 61.333 62.100 -0.031 0.000 1.053 17 T CB 2.949 71.808 68.868 -0.016 0.000 1.133 17 T HN 0.055 nan 8.240 nan 0.000 0.463 18 P HA 0.308 nan 4.420 nan 0.000 0.266 18 P C -1.043 176.208 177.300 -0.081 0.000 1.195 18 P CA -0.296 62.760 63.100 -0.073 0.000 0.768 18 P CB 0.493 32.156 31.700 -0.061 0.000 0.838 19 V N 2.645 122.491 119.914 -0.113 0.000 2.823 19 V HA 0.507 4.628 4.120 0.002 0.000 0.312 19 V C -0.093 175.910 176.094 -0.151 0.000 1.072 19 V CA -0.467 61.756 62.300 -0.128 0.000 0.937 19 V CB 2.332 34.059 31.823 -0.161 0.000 1.013 19 V HN 0.405 nan 8.190 nan 0.000 0.430 20 T N 4.926 119.399 114.554 -0.135 0.000 2.864 20 T HA 0.575 4.927 4.350 0.002 0.000 0.310 20 T C -0.521 174.097 174.700 -0.135 0.000 1.040 20 T CA -0.194 61.827 62.100 -0.132 0.000 0.977 20 T CB 0.615 69.434 68.868 -0.081 0.000 0.976 20 T HN 0.372 nan 8.240 nan 0.000 0.459 21 L N 3.493 124.590 121.223 -0.210 0.000 2.264 21 L HA 0.557 4.899 4.340 0.002 0.000 0.289 21 L C 0.519 177.426 176.870 0.061 0.000 1.044 21 L CA -0.557 54.189 54.840 -0.157 0.000 0.807 21 L CB 0.984 42.749 42.059 -0.491 0.000 1.192 21 L HN 0.369 nan 8.230 nan 0.000 0.425 22 R N 3.390 123.997 120.500 0.178 0.000 2.437 22 R HA 0.472 4.813 4.340 0.002 0.000 0.310 22 R C -1.440 175.031 176.300 0.285 0.000 0.955 22 R CA -0.489 55.743 56.100 0.220 0.000 0.851 22 R CB 1.534 31.903 30.300 0.115 0.000 1.161 22 R HN 0.686 nan 8.270 nan 0.000 0.446 23 c N 5.725 124.504 118.600 0.299 0.000 2.301 23 c HA 0.494 5.065 4.570 0.002 0.000 0.323 23 c C -0.615 173.582 174.090 0.178 0.000 1.265 23 c CA -0.406 56.019 56.329 0.160 0.000 1.503 23 c CB 0.294 42.765 42.510 -0.065 0.000 2.195 23 c HN 0.913 nan 8.230 nan 0.000 0.477 24 H N 4.808 123.909 119.070 0.052 0.000 2.573 24 H HA 0.520 5.077 4.556 0.002 0.000 0.351 24 H C -1.170 174.164 175.328 0.010 0.000 1.163 24 H CA -0.106 55.963 56.048 0.035 0.000 1.205 24 H CB 1.989 31.770 29.762 0.030 0.000 1.605 24 H HN 0.849 nan 8.280 nan 0.000 0.525 25 Q N 2.244 121.612 119.800 -0.719 0.000 2.340 25 Q HA 0.168 4.510 4.340 0.002 0.000 0.276 25 Q C -1.018 174.671 176.000 -0.518 0.000 1.048 25 Q CA -0.603 54.935 55.803 -0.443 0.000 0.832 25 Q CB 1.797 30.380 28.738 -0.260 0.000 1.373 25 Q HN 0.830 nan 8.270 nan 0.000 0.409 26 T N -0.503 113.874 114.554 -0.295 0.000 3.228 26 T HA 0.314 4.666 4.350 0.002 0.000 0.278 26 T C 0.212 174.791 174.700 -0.202 0.000 1.014 26 T CA -0.282 61.700 62.100 -0.197 0.000 0.904 26 T CB 0.292 69.117 68.868 -0.071 0.000 1.110 26 T HN 0.526 nan 8.240 nan 0.000 0.541 27 E N 1.698 121.715 120.200 -0.305 0.000 2.490 27 E HA 0.197 4.549 4.350 0.002 0.000 0.209 27 E C 0.308 176.683 176.600 -0.375 0.000 0.971 27 E CA -0.161 56.002 56.400 -0.395 0.000 0.988 27 E CB 0.073 29.376 29.700 -0.662 0.000 1.029 27 E HN 0.648 nan 8.360 nan 0.000 0.496 28 N N 0.991 119.517 118.700 -0.291 0.000 2.776 28 N HA -0.169 4.572 4.740 0.002 0.000 0.250 28 N C -0.506 174.963 175.510 -0.068 0.000 1.112 28 N CA 0.155 53.111 53.050 -0.158 0.000 0.733 28 N CB -1.450 36.978 38.487 -0.098 0.000 1.097 28 N HN 0.399 nan 8.380 nan 0.000 0.558 29 H N 0.221 119.252 119.070 -0.064 0.000 2.948 29 H HA 0.073 4.631 4.556 0.002 0.000 0.351 29 H C 1.346 176.651 175.328 -0.038 0.000 1.079 29 H CA 0.001 56.034 56.048 -0.025 0.000 1.407 29 H CB 0.749 30.508 29.762 -0.005 0.000 1.373 29 H HN 0.163 nan 8.280 nan 0.000 0.605 30 R N 1.825 122.411 120.500 0.143 0.000 2.300 30 R HA 0.041 4.382 4.340 0.002 0.000 0.199 30 R C -0.466 175.749 176.300 -0.142 0.000 0.920 30 R CA 0.249 56.345 56.100 -0.005 0.000 1.046 30 R CB 0.447 30.755 30.300 0.013 0.000 0.984 30 R HN 0.517 nan 8.270 nan 0.000 0.493 31 Y N 0.415 120.653 120.300 -0.103 0.000 2.335 31 Y HA 0.426 4.977 4.550 0.002 0.000 0.338 31 Y C -0.011 175.669 175.900 -0.367 0.000 0.977 31 Y CA -0.600 57.340 58.100 -0.267 0.000 1.114 31 Y CB 1.554 39.893 38.460 -0.201 0.000 1.182 31 Y HN -0.241 nan 8.280 nan 0.000 0.463 32 M N 4.628 123.898 119.600 -0.549 0.000 2.326 32 M HA 0.439 4.921 4.480 0.002 0.000 0.292 32 M C -1.771 174.201 176.300 -0.548 0.000 1.081 32 M CA -0.604 54.400 55.300 -0.493 0.000 0.919 32 M CB 2.232 34.494 32.600 -0.563 0.000 1.634 32 M HN 0.532 nan 8.290 nan 0.000 0.451 33 Y N -0.142 120.169 120.300 0.017 0.000 2.524 33 Y HA 0.539 5.090 4.550 0.002 0.000 0.344 33 Y C -1.171 174.755 175.900 0.044 0.000 1.012 33 Y CA -0.692 57.476 58.100 0.113 0.000 1.068 33 Y CB 1.627 40.063 38.460 -0.039 0.000 1.249 33 Y HN 0.632 nan 8.280 nan 0.000 0.468 34 W N 2.249 123.718 121.300 0.282 0.000 2.417 34 W HA 0.567 5.228 4.660 0.002 0.000 0.315 34 W C -1.466 175.016 176.519 -0.062 0.000 1.045 34 W CA -0.557 56.885 57.345 0.162 0.000 1.221 34 W CB 1.061 30.580 29.460 0.098 0.000 1.309 34 W HN 0.387 nan 8.180 nan 0.000 0.453 35 Y N 2.593 123.233 120.300 0.566 0.000 2.485 35 Y HA 0.531 5.082 4.550 0.002 0.000 0.345 35 Y C 0.295 176.375 175.900 0.300 0.000 0.998 35 Y CA -1.477 56.851 58.100 0.380 0.000 1.059 35 Y CB 1.780 40.469 38.460 0.381 0.000 1.234 35 Y HN 0.352 nan 8.280 nan 0.000 0.461 36 R N 1.370 122.005 120.500 0.226 0.000 2.732 36 R HA 0.689 5.030 4.340 0.002 0.000 0.278 36 R C -1.391 174.932 176.300 0.039 0.000 0.976 36 R CA -1.080 54.969 56.100 -0.086 0.000 0.963 36 R CB 2.020 32.088 30.300 -0.386 0.000 1.150 36 R HN 0.720 nan 8.270 nan 0.000 0.478 37 Q N 1.373 121.173 119.800 -0.001 0.000 2.321 37 Q HA 0.303 4.645 4.340 0.002 0.000 0.270 37 Q C -1.690 174.326 176.000 0.027 0.000 1.032 37 Q CA -0.686 55.154 55.803 0.062 0.000 0.784 37 Q CB 2.090 30.925 28.738 0.161 0.000 1.264 37 Q HN 0.669 nan 8.270 nan 0.000 0.448 38 D N 4.641 125.071 120.400 0.049 0.000 2.879 38 D HA 0.337 4.978 4.640 0.002 0.000 0.236 38 D C -2.627 173.749 176.300 0.127 0.000 1.171 38 D CA -1.399 52.644 54.000 0.070 0.000 0.868 38 D CB 2.243 43.060 40.800 0.029 0.000 1.598 38 D HN 0.329 nan 8.370 nan 0.000 0.497 39 P HA 0.159 nan 4.420 nan 0.000 0.265 39 P C 0.941 178.319 177.300 0.131 0.000 1.193 39 P CA 0.543 63.703 63.100 0.100 0.000 0.765 39 P CB 0.565 32.317 31.700 0.087 0.000 0.823 40 G N 0.710 109.541 108.800 0.052 0.000 2.205 40 G HA2 -0.221 3.741 3.960 0.002 0.000 0.261 40 G HA3 -0.221 3.741 3.960 0.002 0.000 0.261 40 G C 0.149 174.902 174.900 -0.245 0.000 0.980 40 G CA 0.236 45.302 45.100 -0.056 0.000 0.632 40 G HN 0.670 nan 8.290 nan 0.000 0.533 41 H N -1.299 117.776 119.070 0.009 0.000 3.043 41 H HA 0.700 5.257 4.556 0.002 0.000 0.302 41 H C 0.944 176.267 175.328 -0.009 0.000 1.506 41 H CA 0.168 56.220 56.048 0.006 0.000 1.282 41 H CB 1.068 30.841 29.762 0.018 0.000 1.914 41 H HN 0.447 nan 8.280 nan 0.000 0.625 42 G N -0.507 108.374 108.800 0.134 0.000 3.175 42 G HA2 0.439 4.400 3.960 0.002 0.000 0.153 42 G HA3 0.439 4.400 3.960 0.002 0.000 0.153 42 G C -0.875 174.046 174.900 0.036 0.000 1.216 42 G CA -0.881 44.238 45.100 0.032 0.000 0.943 42 G HN 0.385 nan 8.290 nan 0.000 0.611 43 L N 0.717 121.926 121.223 -0.023 0.000 2.397 43 L HA 0.473 4.815 4.340 0.002 0.000 0.271 43 L C 0.299 177.258 176.870 0.150 0.000 1.148 43 L CA -0.091 54.767 54.840 0.030 0.000 0.825 43 L CB 0.886 42.834 42.059 -0.184 0.000 1.117 43 L HN 0.284 nan 8.230 nan 0.000 0.456 44 R N 2.507 123.151 120.500 0.241 0.000 2.513 44 R HA 0.419 4.760 4.340 0.002 0.000 0.301 44 R C -1.055 175.410 176.300 0.275 0.000 0.968 44 R CA -1.085 55.146 56.100 0.218 0.000 0.872 44 R CB 2.207 32.560 30.300 0.088 0.000 1.177 44 R HN 0.347 nan 8.270 nan 0.000 0.444 45 L N 4.007 125.363 121.223 0.222 0.000 2.453 45 L HA 0.142 4.483 4.340 0.002 0.000 0.272 45 L C 0.438 177.298 176.870 -0.017 0.000 1.182 45 L CA 0.831 55.667 54.840 -0.006 0.000 0.858 45 L CB 0.510 42.580 42.059 0.018 0.000 1.120 45 L HN 0.723 nan 8.230 nan 0.000 0.474 46 I N 2.838 123.380 120.570 -0.046 0.000 3.132 46 I HA 0.183 4.354 4.170 0.002 0.000 0.255 46 I C 0.321 176.318 176.117 -0.200 0.000 1.118 46 I CA -0.191 61.025 61.300 -0.139 0.000 1.463 46 I CB 0.009 37.872 38.000 -0.229 0.000 1.356 46 I HN 0.509 nan 8.210 nan 0.000 0.463 47 H N -0.717 118.461 119.070 0.179 0.000 3.017 47 H HA 0.445 5.002 4.556 0.002 0.000 0.346 47 H C -1.760 173.848 175.328 0.467 0.000 1.286 47 H CA -0.556 55.650 56.048 0.264 0.000 1.120 47 H CB 2.611 32.500 29.762 0.211 0.000 1.860 47 H HN 0.032 nan 8.280 nan 0.000 0.542 48 Y N -1.352 119.208 120.300 0.432 0.000 2.571 48 Y HA 0.578 5.129 4.550 0.002 0.000 0.341 48 Y C -1.097 174.828 175.900 0.041 0.000 1.076 48 Y CA -0.863 57.361 58.100 0.206 0.000 1.029 48 Y CB 1.741 40.274 38.460 0.121 0.000 1.308 48 Y HN 0.427 nan 8.280 nan 0.000 0.461 49 S N 1.826 117.312 115.700 -0.357 0.000 2.500 49 S HA 0.435 4.907 4.470 0.002 0.000 0.301 49 S C -0.783 173.488 174.600 -0.549 0.000 1.092 49 S CA -0.601 57.295 58.200 -0.506 0.000 1.030 49 S CB 0.366 63.082 63.200 -0.807 0.000 1.031 49 S HN 0.857 nan 8.310 nan 0.000 0.483 50 Y N 2.032 121.959 120.300 -0.621 0.000 2.584 50 Y HA 0.708 5.260 4.550 0.003 0.000 0.254 50 Y C 0.625 176.172 175.900 -0.588 0.000 1.177 50 Y CA -0.266 57.236 58.100 -0.997 0.000 1.216 50 Y CB 0.066 38.070 38.460 -0.760 0.000 1.172 50 Y HN 0.792 nan 8.280 nan 0.000 0.529 51 G N -0.464 107.949 108.800 -0.646 0.000 2.340 51 G HA2 0.249 4.210 3.960 0.002 0.000 0.300 51 G HA3 0.249 4.210 3.960 0.002 0.000 0.300 51 G C -1.555 173.108 174.900 -0.395 0.000 1.488 51 G CA -0.861 43.975 45.100 -0.439 0.000 0.878 51 G HN 0.027 nan 8.290 nan 0.000 0.618 52 V N 2.952 122.715 119.914 -0.252 0.000 2.621 52 V HA 0.022 4.144 4.120 0.002 0.000 0.300 52 V C 1.545 177.523 176.094 -0.194 0.000 1.031 52 V CA 1.658 63.848 62.300 -0.183 0.000 1.210 52 V CB 0.347 32.099 31.823 -0.119 0.000 0.864 52 V HN 1.006 nan 8.190 nan 0.000 0.477 53 K N 1.701 122.004 120.400 -0.162 0.000 3.596 53 K HA -0.187 4.135 4.320 0.002 0.000 0.295 53 K C 0.294 176.775 176.600 -0.199 0.000 1.230 53 K CA 1.415 57.622 56.287 -0.133 0.000 1.029 53 K CB -0.763 31.680 32.500 -0.095 0.000 1.303 53 K HN 0.811 nan 8.250 nan 0.000 0.442 54 D N 2.243 122.424 120.400 -0.364 0.000 2.374 54 D HA 0.133 4.775 4.640 0.002 0.000 0.240 54 D C 0.414 176.385 176.300 -0.547 0.000 1.229 54 D CA 0.569 54.230 54.000 -0.566 0.000 0.895 54 D CB 0.778 40.922 40.800 -1.093 0.000 1.046 54 D HN 0.313 nan 8.370 nan 0.000 0.498 55 T N -0.144 114.272 114.554 -0.229 0.000 2.916 55 T HA 0.660 5.012 4.350 0.002 0.000 0.292 55 T C -0.730 173.929 174.700 -0.069 0.000 1.064 55 T CA -0.909 61.116 62.100 -0.124 0.000 1.011 55 T CB 2.970 71.846 68.868 0.014 0.000 1.152 55 T HN 0.072 nan 8.240 nan 0.000 0.510 56 D N -0.529 119.738 120.400 -0.222 0.000 2.655 56 D HA 0.343 4.984 4.640 0.002 0.000 0.229 56 D C -0.807 175.437 176.300 -0.095 0.000 1.229 56 D CA -0.662 53.231 54.000 -0.179 0.000 0.807 56 D CB 2.186 42.828 40.800 -0.264 0.000 1.514 56 D HN 0.656 nan 8.370 nan 0.000 0.444 57 K N 0.309 120.730 120.400 0.035 0.000 2.286 57 K HA 0.499 4.820 4.320 0.002 0.000 0.256 57 K C 0.635 177.239 176.600 0.007 0.000 0.999 57 K CA -0.070 56.188 56.287 -0.049 0.000 0.908 57 K CB 0.493 32.989 32.500 -0.008 0.000 0.981 57 K HN 0.419 nan 8.250 nan 0.000 0.500 58 G N 0.415 109.147 108.800 -0.114 0.000 3.099 58 G HA2 0.068 4.029 3.960 0.002 0.000 0.151 58 G HA3 0.068 4.029 3.960 0.002 0.000 0.151 58 G C 0.246 175.158 174.900 0.020 0.000 1.265 58 G CA -0.148 44.970 45.100 0.030 0.000 0.981 58 G HN 0.729 nan 8.290 nan 0.000 0.601 59 E N -1.811 118.404 120.200 0.024 0.000 2.364 59 E HA 0.113 4.465 4.350 0.002 0.000 0.196 59 E C 0.687 177.300 176.600 0.022 0.000 0.990 59 E CA 0.563 56.984 56.400 0.034 0.000 0.886 59 E CB 0.470 30.202 29.700 0.053 0.000 0.866 59 E HN 0.503 nan 8.360 nan 0.000 0.493 60 V N 0.188 120.101 119.914 -0.002 0.000 2.502 60 V HA 0.374 4.495 4.120 0.002 0.000 0.261 60 V C 0.645 176.749 176.094 0.017 0.000 0.996 60 V CA -0.137 62.177 62.300 0.023 0.000 1.095 60 V CB 0.120 31.963 31.823 0.035 0.000 1.325 60 V HN 0.249 nan 8.190 nan 0.000 0.574 61 S N -1.263 114.420 115.700 -0.029 0.000 2.603 61 S HA 0.047 4.519 4.470 0.002 0.000 0.220 61 S C 0.532 175.262 174.600 0.217 0.000 0.967 61 S CA 0.464 58.624 58.200 -0.066 0.000 0.920 61 S CB -0.264 62.725 63.200 -0.352 0.000 0.773 61 S HN 0.760 nan 8.310 nan 0.000 0.529 65 Y N 0.517 120.856 120.300 0.065 0.000 2.621 65 Y HA 0.837 5.389 4.550 0.002 0.000 0.334 65 Y C 0.454 176.376 175.900 0.037 0.000 1.074 65 Y CA -0.680 57.451 58.100 0.052 0.000 1.149 65 Y CB 2.395 40.939 38.460 0.140 0.000 1.302 65 Y HN 0.100 nan 8.280 nan 0.000 0.501 66 S N 0.295 115.994 115.700 -0.001 0.000 2.565 66 S HA 0.819 5.290 4.470 0.002 0.000 0.269 66 S C -1.957 172.391 174.600 -0.419 0.000 1.153 66 S CA -0.592 57.445 58.200 -0.271 0.000 0.835 66 S CB 0.933 64.046 63.200 -0.145 0.000 1.122 66 S HN 0.844 nan 8.310 nan 0.000 0.462 67 V N 0.304 119.947 119.914 -0.451 0.000 3.049 67 V HA 0.980 5.102 4.120 0.002 0.000 0.309 67 V C -0.532 175.471 176.094 -0.153 0.000 1.148 67 V CA -0.615 61.465 62.300 -0.368 0.000 0.990 67 V CB 1.380 32.964 31.823 -0.398 0.000 1.039 67 V HN 1.008 nan 8.190 nan 0.000 0.430 68 S N 1.912 117.562 115.700 -0.082 0.000 2.733 68 S HA 0.657 5.128 4.470 0.002 0.000 0.294 68 S C -0.530 174.189 174.600 0.199 0.000 1.149 68 S CA -0.661 57.561 58.200 0.037 0.000 1.034 68 S CB 1.541 64.735 63.200 -0.010 0.000 1.015 68 S HN 1.063 nan 8.310 nan 0.000 0.486 69 R N 3.650 124.277 120.500 0.213 0.000 3.472 69 R HA 0.335 4.676 4.340 0.002 0.000 0.322 69 R C 1.489 177.817 176.300 0.047 0.000 1.330 69 R CA 0.365 56.577 56.100 0.187 0.000 1.387 69 R CB -0.670 29.657 30.300 0.044 0.000 1.446 69 R HN 0.773 nan 8.270 nan 0.000 0.628 70 S N 0.390 116.121 115.700 0.052 0.000 2.378 70 S HA -0.291 4.180 4.470 0.002 0.000 0.229 70 S C 0.726 175.325 174.600 -0.003 0.000 1.052 70 S CA 1.518 59.728 58.200 0.016 0.000 1.084 70 S CB -0.387 62.828 63.200 0.024 0.000 0.950 70 S HN 0.643 nan 8.310 nan 0.000 0.440 71 K N -1.349 119.055 120.400 0.006 0.000 2.082 71 K HA 0.569 4.891 4.320 0.002 0.000 0.242 71 K C 0.634 177.214 176.600 -0.033 0.000 1.070 71 K CA -0.419 55.860 56.287 -0.015 0.000 0.892 71 K CB 0.049 32.549 32.500 0.000 0.000 1.417 71 K HN -0.171 nan 8.250 nan 0.000 0.541 72 T N 0.567 115.093 114.554 -0.047 0.000 2.896 72 T HA -0.039 4.312 4.350 0.002 0.000 0.263 72 T C 1.258 175.907 174.700 -0.085 0.000 1.050 72 T CA 1.474 63.529 62.100 -0.076 0.000 1.140 72 T CB -0.198 68.626 68.868 -0.073 0.000 0.877 72 T HN 0.521 nan 8.240 nan 0.000 0.457 73 E N 1.104 121.263 120.200 -0.068 0.000 2.152 73 E HA 0.031 4.382 4.350 0.002 0.000 0.192 73 E C 0.012 176.566 176.600 -0.078 0.000 0.983 73 E CA 0.760 57.078 56.400 -0.138 0.000 0.818 73 E CB 0.064 29.715 29.700 -0.082 0.000 0.758 73 E HN 0.493 nan 8.360 nan 0.000 0.467 74 D N -1.143 119.290 120.400 0.054 0.000 2.362 74 D HA 0.339 4.980 4.640 0.002 0.000 0.247 74 D C -1.320 175.123 176.300 0.238 0.000 1.050 74 D CA -0.520 53.573 54.000 0.155 0.000 0.839 74 D CB 1.264 42.169 40.800 0.175 0.000 1.283 74 D HN -0.138 nan 8.370 nan 0.000 0.477 75 F N 2.494 122.485 119.950 0.070 0.000 2.529 75 F HA 0.553 5.082 4.527 0.002 0.000 0.320 75 F C -1.697 174.297 175.800 0.323 0.000 1.118 75 F CA -1.133 56.943 58.000 0.127 0.000 0.915 75 F CB 1.124 40.147 39.000 0.038 0.000 1.161 75 F HN 0.234 nan 8.300 nan 0.000 0.445 76 L N 7.049 128.280 121.223 0.013 0.000 2.377 76 L HA 0.418 4.759 4.340 0.002 0.000 0.270 76 L C -1.182 175.509 176.870 -0.298 0.000 0.991 76 L CA -0.857 53.969 54.840 -0.023 0.000 0.851 76 L CB 1.649 43.700 42.059 -0.014 0.000 1.218 76 L HN 0.489 nan 8.230 nan 0.000 0.420 77 L N 3.465 124.384 121.223 -0.506 0.000 2.292 77 L HA 0.579 4.920 4.340 0.002 0.000 0.284 77 L C -0.259 176.313 176.870 -0.496 0.000 1.065 77 L CA 0.664 54.991 54.840 -0.854 0.000 0.806 77 L CB 1.490 42.443 42.059 -1.843 0.000 1.175 77 L HN 0.464 nan 8.230 nan 0.000 0.431 78 T N 6.342 120.697 114.554 -0.332 0.000 2.928 78 T HA 0.524 4.876 4.350 0.002 0.000 0.296 78 T C -0.838 173.749 174.700 -0.188 0.000 1.000 78 T CA -0.394 61.568 62.100 -0.231 0.000 0.989 78 T CB 1.045 69.806 68.868 -0.177 0.000 1.005 78 T HN 0.558 nan 8.240 nan 0.000 0.442 79 L N 1.416 122.512 121.223 -0.212 0.000 2.318 79 L HA 0.642 4.984 4.340 0.002 0.000 0.277 79 L C 1.149 177.909 176.870 -0.182 0.000 1.008 79 L CA -0.864 53.824 54.840 -0.253 0.000 0.846 79 L CB 0.925 42.754 42.059 -0.384 0.000 1.220 79 L HN 0.500 nan 8.230 nan 0.000 0.423 80 E N 1.321 121.433 120.200 -0.147 0.000 2.026 80 E HA -0.193 4.158 4.350 0.002 0.000 0.206 80 E C 0.567 177.111 176.600 -0.092 0.000 1.028 80 E CA 1.785 58.123 56.400 -0.103 0.000 0.845 80 E CB 0.040 29.692 29.700 -0.081 0.000 0.772 80 E HN 0.664 nan 8.360 nan 0.000 0.462 81 S N 0.111 115.755 115.700 -0.093 0.000 2.567 81 S HA 0.430 4.902 4.470 0.002 0.000 0.262 81 S C -0.573 173.975 174.600 -0.086 0.000 1.237 81 S CA -0.586 57.570 58.200 -0.073 0.000 1.093 81 S CB 0.374 63.542 63.200 -0.053 0.000 1.095 81 S HN 0.352 nan 8.310 nan 0.000 0.489 82 A N 4.101 126.870 122.820 -0.085 0.000 2.524 82 A HA 0.487 4.809 4.320 0.002 0.000 0.250 82 A C 0.826 178.383 177.584 -0.045 0.000 1.078 82 A CA -0.001 51.984 52.037 -0.086 0.000 0.761 82 A CB -0.229 18.729 19.000 -0.071 0.000 1.012 82 A HN 0.816 nan 8.150 nan 0.000 0.500 83 T N -0.417 114.112 114.554 -0.042 0.000 2.932 83 T HA 0.498 4.850 4.350 0.002 0.000 0.289 83 T C 1.117 175.837 174.700 0.032 0.000 1.039 83 T CA -0.038 62.060 62.100 -0.003 0.000 1.024 83 T CB 1.418 70.280 68.868 -0.010 0.000 1.090 83 T HN 1.044 nan 8.240 nan 0.000 0.496 84 S N 0.175 115.907 115.700 0.053 0.000 2.507 84 S HA -0.096 4.376 4.470 0.002 0.000 0.235 84 S C 2.021 176.676 174.600 0.092 0.000 0.988 84 S CA 0.908 59.159 58.200 0.085 0.000 0.944 84 S CB -0.674 62.581 63.200 0.092 0.000 0.762 84 S HN 0.707 nan 8.310 nan 0.000 0.526 85 S N 1.540 117.283 115.700 0.072 0.000 2.406 85 S HA -0.026 4.446 4.470 0.002 0.000 0.228 85 S C 1.635 176.299 174.600 0.106 0.000 1.020 85 S CA 0.632 58.878 58.200 0.077 0.000 0.965 85 S CB -0.383 62.851 63.200 0.056 0.000 0.798 85 S HN 0.724 nan 8.310 nan 0.000 0.488 86 Q N 1.185 121.052 119.800 0.112 0.000 2.253 86 Q HA 0.147 4.488 4.340 0.002 0.000 0.210 86 Q C -0.466 175.698 176.000 0.275 0.000 0.907 86 Q CA 0.047 55.970 55.803 0.201 0.000 0.948 86 Q CB 0.266 29.045 28.738 0.069 0.000 1.033 86 Q HN 0.278 nan 8.270 nan 0.000 0.471 87 T N 1.335 116.009 114.554 0.201 0.000 2.729 87 T HA 0.342 4.694 4.350 0.002 0.000 0.296 87 T C -0.010 174.800 174.700 0.182 0.000 0.928 87 T CA -0.148 62.080 62.100 0.214 0.000 1.045 87 T CB 0.701 69.675 68.868 0.176 0.000 0.902 87 T HN 0.391 nan 8.240 nan 0.000 0.500 88 S N 2.028 117.854 115.700 0.210 0.000 2.715 88 S HA 0.554 5.025 4.470 0.002 0.000 0.284 88 S C -1.226 173.390 174.600 0.026 0.000 1.216 88 S CA -0.929 57.292 58.200 0.035 0.000 0.970 88 S CB 0.590 63.698 63.200 -0.153 0.000 1.273 88 S HN 0.367 nan 8.310 nan 0.000 0.509 89 V N 1.356 121.202 119.914 -0.113 0.000 2.483 89 V HA 0.575 4.696 4.120 0.002 0.000 0.295 89 V C -1.524 174.437 176.094 -0.220 0.000 1.035 89 V CA -0.399 61.840 62.300 -0.102 0.000 0.896 89 V CB 0.790 32.559 31.823 -0.090 0.000 0.986 89 V HN 0.778 nan 8.190 nan 0.000 0.447 90 Y N 3.563 123.796 120.300 -0.112 0.000 2.331 90 Y HA 0.642 5.193 4.550 0.002 0.000 0.334 90 Y C -0.508 175.408 175.900 0.027 0.000 0.960 90 Y CA -0.479 57.692 58.100 0.119 0.000 1.130 90 Y CB 1.635 40.222 38.460 0.212 0.000 1.164 90 Y HN 0.499 nan 8.280 nan 0.000 0.458 91 F N 2.834 123.082 119.950 0.497 0.000 2.469 91 F HA 0.579 5.108 4.527 0.002 0.000 0.332 91 F C 0.223 176.197 175.800 0.290 0.000 1.103 91 F CA -1.129 57.109 58.000 0.396 0.000 0.979 91 F CB 1.141 40.401 39.000 0.434 0.000 1.137 91 F HN 0.539 nan 8.300 nan 0.000 0.463 92 c N 1.465 120.118 118.600 0.088 0.000 2.399 92 c HA 1.005 5.576 4.570 0.002 0.000 0.348 92 c C -0.295 173.780 174.090 -0.025 0.000 1.183 92 c CA -0.693 55.480 56.329 -0.259 0.000 2.023 92 c CB 0.624 42.616 42.510 -0.863 0.000 2.361 92 c HN 1.081 nan 8.230 nan 0.000 0.521 93 A N 1.720 124.509 122.820 -0.053 0.000 2.486 93 A HA 0.866 5.187 4.320 0.002 0.000 0.300 93 A C -0.156 177.493 177.584 0.109 0.000 1.048 93 A CA 0.092 52.028 52.037 -0.169 0.000 0.696 93 A CB 1.277 19.834 19.000 -0.739 0.000 1.278 93 A HN 1.667 nan 8.150 nan 0.000 0.405 94 T N -0.765 113.865 114.554 0.127 0.000 2.945 94 T HA 0.888 5.240 4.350 0.002 0.000 0.286 94 T C 0.131 175.019 174.700 0.314 0.000 1.025 94 T CA -0.140 62.103 62.100 0.239 0.000 1.039 94 T CB 1.830 70.852 68.868 0.255 0.000 1.068 94 T HN 2.091 nan 8.240 nan 0.000 0.497 95 G N -0.153 108.777 108.800 0.217 0.000 2.632 95 G HA2 0.461 4.423 3.960 0.002 0.000 0.292 95 G HA3 0.461 4.423 3.960 0.002 0.000 0.292 95 G C 0.335 175.153 174.900 -0.136 0.000 1.465 95 G CA -0.160 44.922 45.100 -0.031 0.000 0.824 95 G HN 0.970 nan 8.290 nan 0.000 0.509 96 T N -2.093 112.292 114.554 -0.282 0.000 3.113 96 T HA 0.366 4.718 4.350 0.002 0.000 0.256 96 T C 1.951 176.644 174.700 -0.012 0.000 1.131 96 T CA 1.109 63.139 62.100 -0.116 0.000 1.074 96 T CB 0.157 68.951 68.868 -0.123 0.000 0.944 96 T HN 2.464 nan 8.240 nan 0.000 0.516 97 G N 1.199 109.894 108.800 -0.175 0.000 2.199 97 G HA2 -0.229 3.733 3.960 0.002 0.000 0.254 97 G HA3 -0.229 3.733 3.960 0.002 0.000 0.254 97 G C -0.264 174.478 174.900 -0.264 0.000 0.982 97 G CA -0.025 44.797 45.100 -0.464 0.000 0.632 97 G HN 0.580 nan 8.290 nan 0.000 0.529 98 D N 0.939 121.251 120.400 -0.146 0.000 2.371 98 D HA 0.467 5.108 4.640 0.002 0.000 0.256 98 D C 1.893 178.116 176.300 -0.128 0.000 1.193 98 D CA 0.677 54.614 54.000 -0.105 0.000 0.881 98 D CB 1.194 41.955 40.800 -0.066 0.000 1.143 98 D HN 0.342 nan 8.370 nan 0.000 0.473 99 S N 2.829 118.460 115.700 -0.114 0.000 2.407 99 S HA -0.286 4.185 4.470 0.002 0.000 0.235 99 S C 1.228 175.770 174.600 -0.096 0.000 1.036 99 S CA 1.057 59.191 58.200 -0.109 0.000 1.013 99 S CB -0.255 62.895 63.200 -0.084 0.000 0.820 99 S HN 0.614 nan 8.310 nan 0.000 0.476 100 N N 1.087 119.740 118.700 -0.079 0.000 2.295 100 N HA 0.131 4.873 4.740 0.002 0.000 0.221 100 N C -0.009 175.458 175.510 -0.072 0.000 1.129 100 N CA -0.185 52.824 53.050 -0.069 0.000 0.836 100 N CB -0.039 38.418 38.487 -0.051 0.000 1.040 100 N HN 0.366 nan 8.380 nan 0.000 0.494 106 Q N 0.154 119.765 119.800 -0.316 0.000 2.243 106 Q HA 0.395 4.736 4.340 0.002 0.000 0.252 106 Q C -0.696 175.074 176.000 -0.384 0.000 0.909 106 Q CA -0.427 55.176 55.803 -0.332 0.000 0.922 106 Q CB 0.893 29.375 28.738 -0.428 0.000 1.215 106 Q HN 0.377 nan 8.270 nan 0.000 0.427 107 H N 1.438 120.436 119.070 -0.120 0.000 2.541 107 H HA 0.295 4.852 4.556 0.002 0.000 0.316 107 H C -1.131 174.148 175.328 -0.081 0.000 1.043 107 H CA -0.259 55.788 56.048 -0.002 0.000 1.232 107 H CB 0.375 30.184 29.762 0.078 0.000 1.406 107 H HN 0.398 nan 8.280 nan 0.000 0.469 108 F N 1.218 121.231 119.950 0.105 0.000 2.399 108 F HA 0.424 4.953 4.527 0.002 0.000 0.334 108 F C 1.411 177.304 175.800 0.154 0.000 1.097 108 F CA -0.451 57.611 58.000 0.104 0.000 1.076 108 F CB 1.349 40.332 39.000 -0.029 0.000 1.162 108 F HN 0.636 nan 8.300 nan 0.000 0.495 109 G N 1.154 110.168 108.800 0.357 0.000 2.599 109 G HA2 0.065 4.027 3.960 0.002 0.000 0.264 109 G HA3 0.065 4.027 3.960 0.002 0.000 0.264 109 G C 0.349 175.457 174.900 0.346 0.000 1.200 109 G CA -0.503 44.758 45.100 0.268 0.000 0.896 109 G HN 0.646 nan 8.290 nan 0.000 0.536 110 D N -0.112 120.410 120.400 0.204 0.000 2.309 110 D HA 0.143 4.785 4.640 0.002 0.000 0.212 110 D C 1.549 177.906 176.300 0.095 0.000 0.968 110 D CA 1.800 55.903 54.000 0.171 0.000 0.882 110 D CB -0.079 40.772 40.800 0.085 0.000 0.918 110 D HN 0.960 nan 8.370 nan 0.000 0.503 111 G N -1.281 107.469 108.800 -0.084 0.000 2.587 111 G HA2 -0.054 3.908 3.960 0.002 0.000 0.686 111 G HA3 -0.054 3.908 3.960 0.002 0.000 0.686 111 G C -0.716 173.954 174.900 -0.384 0.000 1.236 111 G CA -0.588 44.156 45.100 -0.594 0.000 0.820 111 G HN 0.027 nan 8.290 nan 0.000 0.645 112 T N 1.684 116.016 114.554 -0.370 0.000 2.890 112 T HA 0.533 4.885 4.350 0.002 0.000 0.295 112 T C 0.214 174.793 174.700 -0.201 0.000 0.993 112 T CA -0.762 61.196 62.100 -0.237 0.000 0.979 112 T CB 1.048 69.889 68.868 -0.046 0.000 0.967 112 T HN 0.655 nan 8.240 nan 0.000 0.441 113 R N 2.694 122.965 120.500 -0.381 0.000 2.220 113 R HA 0.405 4.747 4.340 0.002 0.000 0.340 113 R C -0.818 175.426 176.300 -0.095 0.000 1.076 113 R CA -0.760 55.129 56.100 -0.352 0.000 0.920 113 R CB 0.418 30.239 30.300 -0.797 0.000 1.062 113 R HN 0.280 nan 8.270 nan 0.000 0.469 114 L N 2.000 123.292 121.223 0.115 0.000 2.319 114 L HA 0.309 4.651 4.340 0.002 0.000 0.281 114 L C -0.612 176.401 176.870 0.238 0.000 1.005 114 L CA -0.039 54.898 54.840 0.162 0.000 0.828 114 L CB 1.984 44.068 42.059 0.041 0.000 1.227 114 L HN 0.423 nan 8.230 nan 0.000 0.415 115 S N 6.142 121.974 115.700 0.221 0.000 2.530 115 S HA 0.692 5.163 4.470 0.002 0.000 0.322 115 S C -0.674 173.986 174.600 0.100 0.000 1.085 115 S CA -0.730 57.561 58.200 0.152 0.000 1.096 115 S CB 0.343 63.546 63.200 0.005 0.000 0.988 115 S HN 0.453 nan 8.310 nan 0.000 0.466 116 I N 6.211 126.851 120.570 0.116 0.000 2.339 116 I HA 0.471 4.642 4.170 0.002 0.000 0.290 116 I C -0.280 175.911 176.117 0.124 0.000 0.994 116 I CA -0.536 60.821 61.300 0.096 0.000 1.191 116 I CB 0.834 38.879 38.000 0.076 0.000 1.343 116 I HN 0.564 nan 8.210 nan 0.000 0.458 117 L N 4.603 125.900 121.223 0.124 0.000 2.323 117 L HA 0.488 4.829 4.340 0.002 0.000 0.265 117 L C 1.349 178.286 176.870 0.111 0.000 1.012 117 L CA -0.757 54.177 54.840 0.157 0.000 0.820 117 L CB 2.202 44.395 42.059 0.224 0.000 1.334 117 L HN 0.440 nan 8.230 nan 0.000 0.427 118 E N 0.696 120.957 120.200 0.102 0.000 2.047 118 E HA -0.116 4.236 4.350 0.002 0.000 0.191 118 E C -0.264 176.375 176.600 0.066 0.000 0.987 118 E CA 1.309 57.750 56.400 0.068 0.000 0.799 118 E CB 0.170 29.902 29.700 0.054 0.000 0.752 118 E HN 0.593 nan 8.360 nan 0.000 0.449 119 D N -0.847 119.603 120.400 0.084 0.000 2.696 119 D HA 0.151 4.792 4.640 0.002 0.000 0.251 119 D C 0.516 176.893 176.300 0.127 0.000 1.188 119 D CA -0.292 53.754 54.000 0.076 0.000 0.876 119 D CB 1.239 42.066 40.800 0.044 0.000 1.334 119 D HN -0.164 nan 8.370 nan 0.000 0.540 120 L N 3.227 124.536 121.223 0.143 0.000 2.465 120 L HA -0.007 4.334 4.340 0.002 0.000 0.224 120 L C 2.039 179.104 176.870 0.325 0.000 1.145 120 L CA 0.307 55.291 54.840 0.240 0.000 0.834 120 L CB -0.407 41.818 42.059 0.276 0.000 0.944 120 L HN 0.592 nan 8.230 nan 0.000 0.451 121 N N 0.853 119.653 118.700 0.166 0.000 2.573 121 N HA -0.160 4.581 4.740 0.002 0.000 0.187 121 N C 1.354 176.894 175.510 0.051 0.000 1.107 121 N CA 0.730 53.832 53.050 0.085 0.000 0.918 121 N CB 0.227 38.651 38.487 -0.105 0.000 0.966 121 N HN 0.274 nan 8.380 nan 0.000 0.448 122 K N 0.555 121.049 120.400 0.156 0.000 2.487 122 K HA 0.118 4.439 4.320 0.002 0.000 0.192 122 K C -0.119 176.738 176.600 0.429 0.000 1.027 122 K CA 0.004 56.448 56.287 0.261 0.000 1.054 122 K CB 0.572 33.164 32.500 0.153 0.000 0.824 122 K HN 0.045 nan 8.250 nan 0.000 0.510 123 V N 2.617 122.684 119.914 0.255 0.000 2.385 123 V HA 0.223 4.345 4.120 0.002 0.000 0.269 123 V C -0.230 175.858 176.094 -0.010 0.000 1.043 123 V CA -0.236 62.250 62.300 0.310 0.000 0.906 123 V CB -0.117 31.846 31.823 0.234 0.000 0.995 123 V HN -0.044 nan 8.190 nan 0.000 0.467 124 F N 6.093 126.173 119.950 0.217 0.000 2.546 124 F HA 0.624 5.153 4.527 0.002 0.000 0.320 124 F C -2.167 173.477 175.800 -0.260 0.000 1.076 124 F CA -2.644 55.378 58.000 0.037 0.000 0.928 124 F CB 2.112 41.153 39.000 0.068 0.000 1.189 124 F HN 0.320 nan 8.300 nan 0.000 0.465 125 P HA 0.227 nan 4.420 nan 0.000 0.276 125 P C -2.693 174.419 177.300 -0.313 0.000 1.261 125 P CA -1.546 61.140 63.100 -0.690 0.000 0.800 125 P CB 0.080 31.559 31.700 -0.368 0.000 1.066 126 P HA 0.260 nan 4.420 nan 0.000 0.282 126 P C -0.697 176.589 177.300 -0.023 0.000 1.249 126 P CA -0.177 62.904 63.100 -0.031 0.000 0.806 126 P CB 0.893 32.498 31.700 -0.159 0.000 0.984 127 E N 0.693 120.925 120.200 0.052 0.000 2.197 127 E HA 0.379 4.731 4.350 0.002 0.000 0.281 127 E C -0.749 175.871 176.600 0.033 0.000 0.995 127 E CA -0.851 55.567 56.400 0.030 0.000 0.808 127 E CB 1.269 30.996 29.700 0.045 0.000 1.093 127 E HN 0.176 nan 8.360 nan 0.000 0.394 128 V N 2.186 122.094 119.914 -0.010 0.000 2.495 128 V HA 0.747 4.868 4.120 0.002 0.000 0.298 128 V C -0.421 175.643 176.094 -0.050 0.000 1.031 128 V CA -0.620 61.661 62.300 -0.032 0.000 0.871 128 V CB 1.537 33.312 31.823 -0.081 0.000 0.988 128 V HN 0.756 nan 8.190 nan 0.000 0.432 129 A N 4.014 126.802 122.820 -0.053 0.000 2.455 129 A HA 0.845 5.167 4.320 0.002 0.000 0.300 129 A C -1.214 176.237 177.584 -0.221 0.000 1.040 129 A CA -0.521 51.408 52.037 -0.180 0.000 0.697 129 A CB 1.949 20.811 19.000 -0.230 0.000 1.265 129 A HN 0.608 nan 8.150 nan 0.000 0.407 130 V N 2.258 121.988 119.914 -0.306 0.000 2.427 130 V HA 0.528 4.649 4.120 0.002 0.000 0.286 130 V C -0.886 174.991 176.094 -0.362 0.000 1.034 130 V CA -0.124 62.079 62.300 -0.161 0.000 0.893 130 V CB 0.804 32.609 31.823 -0.030 0.000 0.982 130 V HN 0.684 nan 8.190 nan 0.000 0.452 131 F N 2.117 122.104 119.950 0.062 0.000 2.443 131 F HA 0.481 5.009 4.527 0.002 0.000 0.335 131 F C 0.791 176.559 175.800 -0.053 0.000 1.104 131 F CA -0.706 57.307 58.000 0.022 0.000 1.013 131 F CB 1.277 40.286 39.000 0.016 0.000 1.136 131 F HN 0.453 nan 8.300 nan 0.000 0.470 132 E N 3.038 123.292 120.200 0.091 0.000 2.343 132 E HA 0.245 4.597 4.350 0.002 0.000 0.269 132 E C -2.307 174.172 176.600 -0.202 0.000 1.047 132 E CA -1.818 54.516 56.400 -0.111 0.000 0.874 132 E CB 0.246 30.001 29.700 0.091 0.000 1.033 132 E HN 0.240 nan 8.360 nan 0.000 0.409 133 P HA -0.076 nan 4.420 nan 0.000 0.266 133 P C -0.421 176.777 177.300 -0.170 0.000 1.193 133 P CA 0.180 63.022 63.100 -0.430 0.000 0.770 133 P CB 0.482 31.709 31.700 -0.789 0.000 0.836 134 S N 2.156 117.792 115.700 -0.106 0.000 2.481 134 S HA -0.012 4.460 4.470 0.002 0.000 0.282 134 S C 1.328 175.928 174.600 -0.000 0.000 1.243 134 S CA -0.308 57.873 58.200 -0.031 0.000 1.078 134 S CB -0.310 62.875 63.200 -0.026 0.000 0.916 134 S HN 0.274 nan 8.310 nan 0.000 0.495 135 E N 4.129 124.355 120.200 0.043 0.000 2.209 135 E HA -0.171 4.180 4.350 0.002 0.000 0.196 135 E C 2.141 178.778 176.600 0.062 0.000 0.993 135 E CA 1.261 57.706 56.400 0.076 0.000 0.819 135 E CB -0.393 29.361 29.700 0.091 0.000 0.745 135 E HN 0.804 nan 8.360 nan 0.000 0.477 136 A N 1.392 124.238 122.820 0.043 0.000 1.930 136 A HA -0.205 4.117 4.320 0.002 0.000 0.217 136 A C 2.120 179.745 177.584 0.067 0.000 1.175 136 A CA 1.504 53.565 52.037 0.041 0.000 0.627 136 A CB -0.365 18.644 19.000 0.015 0.000 0.815 136 A HN 0.248 nan 8.150 nan 0.000 0.443 137 E N -0.183 120.048 120.200 0.052 0.000 2.152 137 E HA -0.124 4.227 4.350 0.002 0.000 0.192 137 E C 1.836 178.473 176.600 0.062 0.000 0.983 137 E CA 0.935 57.373 56.400 0.063 0.000 0.818 137 E CB -0.169 29.536 29.700 0.008 0.000 0.758 137 E HN 0.680 nan 8.360 nan 0.000 0.467 138 I N 1.140 121.743 120.570 0.056 0.000 2.315 138 I HA -0.250 3.921 4.170 0.002 0.000 0.248 138 I C 2.617 178.782 176.117 0.081 0.000 1.117 138 I CA 1.394 62.738 61.300 0.073 0.000 1.404 138 I CB -0.205 37.862 38.000 0.112 0.000 1.071 138 I HN 0.155 nan 8.210 nan 0.000 0.419 139 S N -0.842 114.913 115.700 0.091 0.000 2.446 139 S HA -0.195 4.277 4.470 0.002 0.000 0.225 139 S C 1.925 176.594 174.600 0.115 0.000 1.016 139 S CA 0.815 59.069 58.200 0.091 0.000 0.943 139 S CB -0.440 62.811 63.200 0.084 0.000 0.786 139 S HN 0.516 nan 8.310 nan 0.000 0.508 140 H N 1.817 120.897 119.070 0.017 0.000 2.497 140 H HA 0.172 4.730 4.556 0.002 0.000 0.282 140 H C 2.008 177.341 175.328 0.008 0.000 1.003 140 H CA 1.776 57.830 56.048 0.010 0.000 1.307 140 H CB 0.065 29.830 29.762 0.005 0.000 1.437 140 H HN 0.594 nan 8.280 nan 0.000 0.544 141 T N -3.901 110.594 114.554 -0.098 0.000 2.954 141 T HA 0.128 4.480 4.350 0.002 0.000 0.252 141 T C 0.628 175.288 174.700 -0.066 0.000 0.983 141 T CA 0.410 62.419 62.100 -0.151 0.000 0.941 141 T CB 0.341 69.150 68.868 -0.099 0.000 1.141 141 T HN 0.176 nan 8.240 nan 0.000 0.500 142 Q N 0.189 119.981 119.800 -0.013 0.000 2.460 142 Q HA -0.120 4.222 4.340 0.002 0.000 0.248 142 Q C -0.619 175.397 176.000 0.027 0.000 0.847 142 Q CA 1.182 56.997 55.803 0.020 0.000 1.214 142 Q CB -2.007 26.739 28.738 0.013 0.000 1.523 142 Q HN 0.655 nan 8.270 nan 0.000 0.602 143 K N -0.598 119.806 120.400 0.007 0.000 2.378 143 K HA 0.834 5.156 4.320 0.002 0.000 0.252 143 K C -1.013 175.570 176.600 -0.028 0.000 0.931 143 K CA -0.197 56.087 56.287 -0.004 0.000 0.794 143 K CB 2.032 34.511 32.500 -0.034 0.000 1.181 143 K HN 0.106 nan 8.250 nan 0.000 0.425 144 A N 1.858 124.645 122.820 -0.054 0.000 2.318 144 A HA 0.544 4.866 4.320 0.002 0.000 0.317 144 A C -0.722 176.699 177.584 -0.272 0.000 1.159 144 A CA -0.579 51.350 52.037 -0.178 0.000 0.799 144 A CB 1.002 19.860 19.000 -0.237 0.000 1.194 144 A HN 0.563 nan 8.150 nan 0.000 0.479 145 T N 3.095 117.476 114.554 -0.288 0.000 2.771 145 T HA 0.521 4.872 4.350 0.002 0.000 0.281 145 T C -0.565 173.928 174.700 -0.345 0.000 0.982 145 T CA -0.207 61.723 62.100 -0.284 0.000 0.978 145 T CB 0.649 69.411 68.868 -0.176 0.000 0.930 145 T HN 0.348 nan 8.240 nan 0.000 0.447 146 L N 3.753 124.737 121.223 -0.398 0.000 2.275 146 L HA 0.502 4.843 4.340 0.002 0.000 0.288 146 L C -0.070 176.787 176.870 -0.022 0.000 1.046 146 L CA -0.419 54.249 54.840 -0.287 0.000 0.805 146 L CB 1.376 43.191 42.059 -0.406 0.000 1.193 146 L HN 0.402 nan 8.230 nan 0.000 0.426 147 V N 2.449 122.453 119.914 0.151 0.000 2.472 147 V HA 0.382 4.503 4.120 0.002 0.000 0.290 147 V C -0.366 175.995 176.094 0.445 0.000 1.037 147 V CA -0.566 61.899 62.300 0.275 0.000 0.908 147 V CB 1.757 33.669 31.823 0.149 0.000 0.985 147 V HN 0.898 nan 8.190 nan 0.000 0.454 148 c N 7.261 126.120 118.600 0.432 0.000 2.319 148 c HA 0.658 5.229 4.570 0.002 0.000 0.323 148 c C -0.486 173.729 174.090 0.208 0.000 1.277 148 c CA -0.716 55.758 56.329 0.242 0.000 1.517 148 c CB -0.469 41.986 42.510 -0.091 0.000 2.206 148 c HN 0.840 nan 8.230 nan 0.000 0.486 149 L N 5.976 127.353 121.223 0.256 0.000 2.296 149 L HA 0.667 5.008 4.340 0.002 0.000 0.286 149 L C 0.393 177.360 176.870 0.162 0.000 1.023 149 L CA -0.227 54.752 54.840 0.231 0.000 0.812 149 L CB 1.407 43.659 42.059 0.322 0.000 1.223 149 L HN 0.814 nan 8.230 nan 0.000 0.421 150 A N 2.440 125.356 122.820 0.161 0.000 2.287 150 A HA 0.780 5.102 4.320 0.002 0.000 0.317 150 A C -0.075 177.710 177.584 0.335 0.000 1.220 150 A CA -0.402 51.737 52.037 0.169 0.000 0.835 150 A CB 1.062 20.097 19.000 0.058 0.000 1.180 150 A HN 0.707 nan 8.150 nan 0.000 0.500 151 T N -1.416 113.316 114.554 0.296 0.000 2.901 151 T HA 0.680 5.032 4.350 0.002 0.000 0.293 151 T C 0.728 175.563 174.700 0.225 0.000 1.084 151 T CA 0.029 62.279 62.100 0.249 0.000 1.008 151 T CB 1.368 70.314 68.868 0.130 0.000 1.170 151 T HN 2.340 nan 8.240 nan 0.000 0.509 152 G N 0.923 109.760 108.800 0.062 0.000 2.153 152 G HA2 -0.173 3.789 3.960 0.002 0.000 0.252 152 G HA3 -0.173 3.789 3.960 0.002 0.000 0.252 152 G C -0.143 174.793 174.900 0.060 0.000 0.994 152 G CA 0.408 45.488 45.100 -0.033 0.000 0.698 152 G HN 1.415 nan 8.290 nan 0.000 0.521 153 F N -1.309 118.701 119.950 0.100 0.000 2.425 153 F HA 0.884 5.412 4.527 0.002 0.000 0.331 153 F C -0.459 175.602 175.800 0.434 0.000 1.085 153 F CA -2.686 55.414 58.000 0.166 0.000 1.028 153 F CB 1.348 40.397 39.000 0.081 0.000 1.177 153 F HN 0.099 nan 8.300 nan 0.000 0.487 154 F N 4.491 124.707 119.950 0.443 0.000 2.615 154 F HA 0.613 5.142 4.527 0.002 0.000 0.312 154 F C -2.767 173.340 175.800 0.511 0.000 1.119 154 F CA -2.370 55.900 58.000 0.451 0.000 0.979 154 F CB 2.190 41.361 39.000 0.284 0.000 1.266 154 F HN 0.394 nan 8.300 nan 0.000 0.444 155 P HA 0.169 nan 4.420 nan 0.000 0.297 155 P C -0.610 176.751 177.300 0.100 0.000 1.303 155 P CA -0.028 62.612 63.100 -0.767 0.000 0.753 155 P CB 0.620 31.697 31.700 -1.039 0.000 1.281 156 D N -2.798 117.593 120.400 -0.016 0.000 2.494 156 D HA -0.058 4.583 4.640 0.002 0.000 0.249 156 D C -0.012 176.528 176.300 0.400 0.000 1.223 156 D CA 0.201 54.264 54.000 0.105 0.000 0.865 156 D CB -1.641 38.764 40.800 -0.660 0.000 0.974 156 D HN 0.439 nan 8.370 nan 0.000 0.491 157 H N 0.283 119.462 119.070 0.182 0.000 2.820 157 H HA 0.365 4.922 4.556 0.002 0.000 0.248 157 H C 0.007 175.400 175.328 0.109 0.000 1.714 157 H CA -0.901 55.233 56.048 0.143 0.000 1.334 157 H CB 0.274 30.091 29.762 0.093 0.000 1.693 157 H HN 0.085 nan 8.280 nan 0.000 0.548 158 V N -0.406 119.618 119.914 0.183 0.000 3.130 158 V HA 0.524 4.646 4.120 0.002 0.000 0.310 158 V C -0.475 175.653 176.094 0.057 0.000 1.158 158 V CA -1.181 61.129 62.300 0.017 0.000 1.029 158 V CB 3.006 34.677 31.823 -0.254 0.000 1.057 158 V HN 0.448 nan 8.190 nan 0.000 0.436 159 E N 1.392 121.590 120.200 -0.003 0.000 2.283 159 E HA 0.558 4.909 4.350 0.002 0.000 0.258 159 E C -1.466 175.133 176.600 -0.001 0.000 0.893 159 E CA -0.412 56.015 56.400 0.045 0.000 0.798 159 E CB 2.481 32.248 29.700 0.112 0.000 1.242 159 E HN 0.724 nan 8.360 nan 0.000 0.414 160 L N 2.690 123.918 121.223 0.008 0.000 2.325 160 L HA 0.567 4.908 4.340 0.002 0.000 0.279 160 L C -0.767 176.102 176.870 -0.000 0.000 1.054 160 L CA -0.095 54.729 54.840 -0.026 0.000 0.804 160 L CB 1.025 43.065 42.059 -0.032 0.000 1.200 160 L HN 0.611 nan 8.230 nan 0.000 0.436 161 S N 1.518 117.194 115.700 -0.040 0.000 2.533 161 S HA 0.484 4.956 4.470 0.002 0.000 0.271 161 S C -1.635 172.887 174.600 -0.130 0.000 1.143 161 S CA -0.882 57.286 58.200 -0.053 0.000 0.891 161 S CB 0.721 63.943 63.200 0.037 0.000 1.105 161 S HN 0.533 nan 8.310 nan 0.000 0.468 162 W N 1.181 122.345 121.300 -0.227 0.000 2.433 162 W HA 0.686 5.347 4.660 0.002 0.000 0.315 162 W C -1.311 174.991 176.519 -0.362 0.000 1.087 162 W CA -0.106 57.153 57.345 -0.143 0.000 1.205 162 W CB 1.319 30.712 29.460 -0.112 0.000 1.288 162 W HN 0.692 nan 8.180 nan 0.000 0.504 163 W N 3.796 125.198 121.300 0.170 0.000 2.554 163 W HA 0.580 5.241 4.660 0.002 0.000 0.324 163 W C -1.238 175.294 176.519 0.022 0.000 1.018 163 W CA -0.934 56.436 57.345 0.041 0.000 1.243 163 W CB 1.063 30.497 29.460 -0.043 0.000 1.345 163 W HN -0.169 nan 8.180 nan 0.000 0.441 164 V N 4.439 124.449 119.914 0.160 0.000 2.409 164 V HA 0.239 4.361 4.120 0.002 0.000 0.291 164 V C 0.230 176.349 176.094 0.041 0.000 1.020 164 V CA -1.075 61.243 62.300 0.031 0.000 0.848 164 V CB 1.385 33.222 31.823 0.022 0.000 0.990 164 V HN 0.716 nan 8.190 nan 0.000 0.430 165 N N 3.789 122.480 118.700 -0.014 0.000 2.681 165 N HA -0.232 4.509 4.740 0.002 0.000 0.250 165 N C 1.077 176.652 175.510 0.107 0.000 1.133 165 N CA 1.815 54.897 53.050 0.054 0.000 0.732 165 N CB -1.009 37.508 38.487 0.049 0.000 1.107 165 N HN 1.539 nan 8.380 nan 0.000 0.559 166 G N -2.269 106.621 108.800 0.149 0.000 2.175 166 G HA2 -0.220 3.741 3.960 0.002 0.000 0.182 166 G HA3 -0.220 3.741 3.960 0.002 0.000 0.182 166 G C -0.270 174.794 174.900 0.274 0.000 1.003 166 G CA 0.256 45.465 45.100 0.181 0.000 0.666 166 G HN 0.366 nan 8.290 nan 0.000 0.506 167 K N 0.709 121.280 120.400 0.285 0.000 2.468 167 K HA 0.407 4.729 4.320 0.002 0.000 0.252 167 K C -0.369 176.230 176.600 -0.002 0.000 0.932 167 K CA -0.703 55.717 56.287 0.223 0.000 0.794 167 K CB 2.113 34.667 32.500 0.091 0.000 1.241 167 K HN 0.299 nan 8.250 nan 0.000 0.428 168 E N 1.987 121.889 120.200 -0.497 0.000 2.414 168 E HA 0.101 4.453 4.350 0.002 0.000 0.263 168 E C -0.329 175.907 176.600 -0.607 0.000 1.000 168 E CA -0.252 55.473 56.400 -1.126 0.000 0.914 168 E CB 0.626 29.457 29.700 -1.448 0.000 0.948 168 E HN 0.324 nan 8.360 nan 0.000 0.444 169 V N 2.448 122.013 119.914 -0.582 0.000 2.815 169 V HA 0.401 4.522 4.120 0.002 0.000 0.314 169 V C 0.098 175.844 176.094 -0.580 0.000 1.064 169 V CA -0.471 61.587 62.300 -0.404 0.000 0.952 169 V CB 1.822 33.525 31.823 -0.200 0.000 1.020 169 V HN 0.850 nan 8.190 nan 0.000 0.439 170 H N 0.267 119.274 119.070 -0.105 0.000 3.091 170 H HA 0.316 4.874 4.556 0.002 0.000 0.249 170 H C 0.854 176.134 175.328 -0.080 0.000 0.985 170 H CA 0.281 56.282 56.048 -0.077 0.000 1.177 170 H CB 0.924 30.645 29.762 -0.068 0.000 1.456 170 H HN 0.653 nan 8.280 nan 0.000 0.467 171 S N 0.197 115.897 115.700 -0.000 0.000 2.549 171 S HA 0.257 4.729 4.470 0.002 0.000 0.286 171 S C 1.305 175.841 174.600 -0.107 0.000 1.314 171 S CA 0.763 58.932 58.200 -0.052 0.000 1.062 171 S CB 0.625 63.781 63.200 -0.074 0.000 0.865 171 S HN 0.744 nan 8.310 nan 0.000 0.498 172 G N 1.712 110.450 108.800 -0.103 0.000 2.186 172 G HA2 -0.251 3.710 3.960 0.002 0.000 0.266 172 G HA3 -0.251 3.710 3.960 0.002 0.000 0.266 172 G C 0.148 174.938 174.900 -0.182 0.000 0.982 172 G CA 0.342 45.357 45.100 -0.142 0.000 0.670 172 G HN 0.686 nan 8.290 nan 0.000 0.533 173 V N -0.122 119.712 119.914 -0.134 0.000 2.509 173 V HA 0.597 4.718 4.120 0.002 0.000 0.284 173 V C 0.515 176.602 176.094 -0.012 0.000 1.047 173 V CA -0.284 61.951 62.300 -0.109 0.000 0.952 173 V CB 1.687 33.501 31.823 -0.015 0.000 0.988 173 V HN 0.474 nan 8.190 nan 0.000 0.469 174 C N 4.313 123.630 119.300 0.028 0.000 2.522 174 C HA 0.620 5.081 4.460 0.002 0.000 0.344 174 C C 0.179 175.239 174.990 0.117 0.000 1.104 174 C CA -0.223 58.829 59.018 0.056 0.000 1.317 174 C CB 0.661 28.413 27.740 0.020 0.000 1.896 174 C HN 0.995 nan 8.230 nan 0.000 0.443 175 T N 3.904 118.529 114.554 0.120 0.000 2.855 175 T HA 0.358 4.709 4.350 0.002 0.000 0.281 175 T C -0.599 174.161 174.700 0.100 0.000 1.007 175 T CA -0.377 61.801 62.100 0.131 0.000 1.009 175 T CB 1.131 70.079 68.868 0.133 0.000 0.983 175 T HN 0.596 nan 8.240 nan 0.000 0.455 176 D N 3.508 123.970 120.400 0.104 0.000 2.455 176 D HA 0.091 4.732 4.640 0.002 0.000 0.241 176 D C -1.288 175.064 176.300 0.085 0.000 1.138 176 D CA -1.310 52.744 54.000 0.091 0.000 0.877 176 D CB 1.076 41.939 40.800 0.105 0.000 1.187 176 D HN 0.239 nan 8.370 nan 0.000 0.451 177 P HA -0.080 nan 4.420 nan 0.000 0.216 177 P C 0.116 177.457 177.300 0.068 0.000 1.153 177 P CA 1.158 64.295 63.100 0.061 0.000 0.848 177 P CB 0.435 32.162 31.700 0.047 0.000 0.787 178 Q N -0.891 118.954 119.800 0.075 0.000 2.375 178 Q HA 0.427 4.768 4.340 0.002 0.000 0.271 178 Q C -2.584 173.482 176.000 0.110 0.000 1.074 178 Q CA -2.431 53.421 55.803 0.080 0.000 0.808 178 Q CB 0.962 29.743 28.738 0.072 0.000 1.327 178 Q HN 0.011 nan 8.270 nan 0.000 0.441 179 P HA 0.187 nan 4.420 nan 0.000 0.272 179 P C -0.676 176.753 177.300 0.216 0.000 1.230 179 P CA -0.474 62.742 63.100 0.193 0.000 0.788 179 P CB 0.492 32.298 31.700 0.177 0.000 0.949 180 L N 1.131 122.484 121.223 0.217 0.000 2.317 180 L HA 0.445 4.787 4.340 0.002 0.000 0.281 180 L C -0.338 176.632 176.870 0.167 0.000 1.024 180 L CA -0.727 54.217 54.840 0.174 0.000 0.810 180 L CB 1.056 43.179 42.059 0.106 0.000 1.240 180 L HN 0.166 nan 8.230 nan 0.000 0.427 181 K N 3.650 124.118 120.400 0.114 0.000 2.339 181 K HA 0.104 4.426 4.320 0.002 0.000 0.286 181 K C 0.486 177.040 176.600 -0.076 0.000 1.050 181 K CA 0.046 56.296 56.287 -0.062 0.000 0.956 181 K CB 0.930 33.380 32.500 -0.083 0.000 0.990 181 K HN 0.666 nan 8.250 nan 0.000 0.475 182 E N 2.059 122.179 120.200 -0.134 0.000 2.274 182 E HA -0.145 4.206 4.350 0.002 0.000 0.194 182 E C -0.247 176.292 176.600 -0.100 0.000 0.996 182 E CA 0.890 57.229 56.400 -0.103 0.000 0.840 182 E CB 0.265 29.892 29.700 -0.123 0.000 0.772 182 E HN 0.454 nan 8.360 nan 0.000 0.491 183 Q N -0.337 119.388 119.800 -0.125 0.000 2.891 183 Q HA 0.142 4.483 4.340 0.002 0.000 0.242 183 Q C -2.237 173.709 176.000 -0.091 0.000 0.959 183 Q CA -1.528 54.214 55.803 -0.102 0.000 0.707 183 Q CB 1.694 30.362 28.738 -0.118 0.000 1.283 183 Q HN -0.041 nan 8.270 nan 0.000 0.480 184 P HA -0.247 nan 4.420 nan 0.000 0.216 184 P C 0.954 178.235 177.300 -0.031 0.000 1.150 184 P CA 1.441 64.521 63.100 -0.034 0.000 0.843 184 P CB 0.385 32.077 31.700 -0.013 0.000 0.787 185 A N -0.763 122.036 122.820 -0.035 0.000 1.855 185 A HA -0.075 4.246 4.320 0.002 0.000 0.215 185 A C 1.153 178.713 177.584 -0.040 0.000 1.191 185 A CA 0.491 52.510 52.037 -0.029 0.000 0.613 185 A CB -1.476 17.508 19.000 -0.028 0.000 0.829 185 A HN 0.188 nan 8.150 nan 0.000 0.442 186 L N 1.417 122.604 121.223 -0.061 0.000 2.490 186 L HA 0.073 4.415 4.340 0.002 0.000 0.274 186 L C -0.544 176.274 176.870 -0.087 0.000 1.201 186 L CA -0.200 54.593 54.840 -0.078 0.000 0.869 186 L CB 0.124 42.120 42.059 -0.105 0.000 1.123 186 L HN 0.356 nan 8.230 nan 0.000 0.484 187 N N 3.513 122.169 118.700 -0.074 0.000 2.525 187 N HA 0.093 4.835 4.740 0.002 0.000 0.271 187 N C -0.261 175.169 175.510 -0.134 0.000 1.194 187 N CA -0.202 52.809 53.050 -0.065 0.000 0.964 187 N CB 0.284 38.753 38.487 -0.030 0.000 1.126 187 N HN 0.567 nan 8.380 nan 0.000 0.452 188 D N -1.282 119.041 120.400 -0.128 0.000 2.701 188 D HA -0.187 4.455 4.640 0.002 0.000 0.235 188 D C -0.491 175.433 176.300 -0.626 0.000 1.155 188 D CA 0.707 54.513 54.000 -0.325 0.000 0.649 188 D CB -0.875 39.724 40.800 -0.334 0.000 1.050 188 D HN 0.484 nan 8.370 nan 0.000 0.425 189 S N -0.536 114.905 115.700 -0.431 0.000 2.572 189 S HA 0.220 4.691 4.470 0.002 0.000 0.279 189 S C 0.664 174.895 174.600 -0.615 0.000 1.341 189 S CA -0.292 57.634 58.200 -0.456 0.000 1.043 189 S CB 0.902 63.903 63.200 -0.331 0.000 0.887 189 S HN 0.172 nan 8.310 nan 0.000 0.516 190 R N 1.788 122.003 120.500 -0.475 0.000 2.641 190 R HA 0.296 4.637 4.340 0.002 0.000 0.269 190 R C -0.881 175.129 176.300 -0.483 0.000 1.074 190 R CA 0.011 55.898 56.100 -0.354 0.000 1.133 190 R CB 0.324 30.453 30.300 -0.285 0.000 1.029 190 R HN 0.593 nan 8.270 nan 0.000 0.488 191 Y N -0.125 119.918 120.300 -0.429 0.000 2.453 191 Y HA 0.589 5.140 4.550 0.002 0.000 0.326 191 Y C 0.330 175.858 175.900 -0.621 0.000 1.186 191 Y CA -0.770 56.996 58.100 -0.557 0.000 1.200 191 Y CB 1.674 39.737 38.460 -0.662 0.000 1.247 191 Y HN 0.581 nan 8.280 nan 0.000 0.482 192 A N 2.025 124.837 122.820 -0.014 0.000 2.414 192 A HA 0.805 5.127 4.320 0.002 0.000 0.306 192 A C -2.057 175.707 177.584 0.301 0.000 1.054 192 A CA -0.643 51.495 52.037 0.169 0.000 0.724 192 A CB 1.405 20.465 19.000 0.101 0.000 1.267 192 A HN 0.666 nan 8.150 nan 0.000 0.418 193 L N 1.722 123.172 121.223 0.379 0.000 2.455 193 L HA 0.756 5.098 4.340 0.002 0.000 0.264 193 L C -0.082 176.909 176.870 0.202 0.000 0.968 193 L CA 0.197 55.210 54.840 0.289 0.000 0.827 193 L CB 2.362 44.617 42.059 0.327 0.000 1.317 193 L HN 0.943 nan 8.230 nan 0.000 0.407 194 S N 2.209 118.005 115.700 0.160 0.000 2.600 194 S HA 0.930 5.402 4.470 0.002 0.000 0.300 194 S C -0.686 174.011 174.600 0.161 0.000 1.087 194 S CA -0.605 57.684 58.200 0.149 0.000 0.965 194 S CB 1.891 65.163 63.200 0.119 0.000 1.089 194 S HN 0.728 nan 8.310 nan 0.000 0.496 195 S N 0.052 115.881 115.700 0.214 0.000 2.564 195 S HA 0.762 5.234 4.470 0.002 0.000 0.274 195 S C -1.672 173.151 174.600 0.372 0.000 1.124 195 S CA -0.869 57.515 58.200 0.305 0.000 0.869 195 S CB 1.175 64.614 63.200 0.397 0.000 1.105 195 S HN 0.773 nan 8.310 nan 0.000 0.472 196 R N 1.370 122.019 120.500 0.248 0.000 2.599 196 R HA 0.687 5.028 4.340 0.002 0.000 0.295 196 R C -1.468 174.655 176.300 -0.294 0.000 0.963 196 R CA -0.603 55.516 56.100 0.031 0.000 0.883 196 R CB 1.504 31.789 30.300 -0.025 0.000 1.171 196 R HN 0.430 nan 8.270 nan 0.000 0.450 197 L N 1.846 122.659 121.223 -0.682 0.000 2.319 197 L HA 0.517 4.859 4.340 0.002 0.000 0.281 197 L C -0.912 175.642 176.870 -0.527 0.000 1.005 197 L CA -0.297 53.983 54.840 -0.935 0.000 0.828 197 L CB 1.180 42.141 42.059 -1.830 0.000 1.227 197 L HN 0.452 nan 8.230 nan 0.000 0.415 198 R N 4.932 125.226 120.500 -0.343 0.000 2.239 198 R HA 0.575 4.917 4.340 0.002 0.000 0.332 198 R C -1.084 175.114 176.300 -0.169 0.000 0.988 198 R CA -0.277 55.687 56.100 -0.226 0.000 0.859 198 R CB 1.131 31.334 30.300 -0.161 0.000 1.148 198 R HN 0.609 nan 8.270 nan 0.000 0.482 199 V N 0.203 120.046 119.914 -0.117 0.000 3.019 199 V HA 0.587 4.708 4.120 0.002 0.000 0.317 199 V C 0.491 176.615 176.094 0.050 0.000 1.094 199 V CA -1.065 61.220 62.300 -0.025 0.000 1.000 199 V CB 1.791 33.704 31.823 0.150 0.000 1.060 199 V HN 0.731 nan 8.190 nan 0.000 0.443 200 S N 1.956 117.706 115.700 0.084 0.000 2.573 200 S HA 0.398 4.870 4.470 0.002 0.000 0.277 200 S C 1.367 176.102 174.600 0.225 0.000 1.346 200 S CA 0.168 58.443 58.200 0.125 0.000 1.034 200 S CB 0.993 64.265 63.200 0.120 0.000 0.879 200 S HN 1.975 nan 8.310 nan 0.000 0.528 201 A N 2.057 124.982 122.820 0.174 0.000 1.972 201 A HA -0.036 4.285 4.320 0.002 0.000 0.219 201 A C 2.397 180.129 177.584 0.246 0.000 1.169 201 A CA 2.043 54.213 52.037 0.221 0.000 0.635 201 A CB -1.705 17.386 19.000 0.151 0.000 0.810 201 A HN 1.110 nan 8.150 nan 0.000 0.446 202 T N -2.366 112.308 114.554 0.200 0.000 2.867 202 T HA -0.134 4.217 4.350 0.002 0.000 0.268 202 T C 1.602 176.430 174.700 0.213 0.000 1.057 202 T CA 1.613 63.815 62.100 0.170 0.000 1.136 202 T CB -0.406 68.540 68.868 0.130 0.000 0.874 202 T HN 0.411 nan 8.240 nan 0.000 0.466 203 F N 0.246 120.291 119.950 0.159 0.000 2.163 203 F HA 0.145 4.674 4.527 0.002 0.000 0.297 203 F C 2.170 178.167 175.800 0.328 0.000 1.094 203 F CA 1.181 59.299 58.000 0.196 0.000 1.290 203 F CB -0.325 38.789 39.000 0.190 0.000 1.017 203 F HN 0.356 nan 8.300 nan 0.000 0.483 204 W N 1.569 123.085 121.300 0.359 0.000 2.381 204 W HA -0.166 4.495 4.660 0.002 0.000 0.301 204 W C 1.250 177.854 176.519 0.143 0.000 1.205 204 W CA 1.184 58.694 57.345 0.275 0.000 1.285 204 W CB -0.625 28.897 29.460 0.103 0.000 1.133 204 W HN 0.077 nan 8.180 nan 0.000 0.521 205 Q N 0.977 120.755 119.800 -0.036 0.000 2.518 205 Q HA -0.123 4.218 4.340 0.002 0.000 0.217 205 Q C -0.383 175.507 176.000 -0.183 0.000 0.974 205 Q CA 0.298 55.994 55.803 -0.179 0.000 0.971 205 Q CB -0.560 28.187 28.738 0.014 0.000 0.988 205 Q HN 0.034 nan 8.270 nan 0.000 0.536 206 N N 0.293 118.863 118.700 -0.217 0.000 2.442 206 N HA 0.148 4.890 4.740 0.002 0.000 0.274 206 N C -2.209 173.180 175.510 -0.202 0.000 1.002 206 N CA -2.350 50.586 53.050 -0.190 0.000 0.910 206 N CB 1.407 39.783 38.487 -0.184 0.000 1.244 206 N HN -0.210 nan 8.380 nan 0.000 0.492 207 P HA -0.051 nan 4.420 nan 0.000 0.239 207 P C 0.570 177.873 177.300 0.004 0.000 1.184 207 P CA 0.680 63.735 63.100 -0.075 0.000 0.760 207 P CB 0.402 32.056 31.700 -0.077 0.000 0.884 208 R N -0.787 119.686 120.500 -0.045 0.000 2.236 208 R HA 0.085 4.426 4.340 0.002 0.000 0.208 208 R C 0.565 176.857 176.300 -0.013 0.000 1.036 208 R CA 0.245 56.336 56.100 -0.015 0.000 1.001 208 R CB -0.152 30.117 30.300 -0.052 0.000 0.896 208 R HN 0.275 nan 8.270 nan 0.000 0.464 209 N N 1.302 119.930 118.700 -0.120 0.000 2.488 209 N HA -0.014 4.728 4.740 0.002 0.000 0.274 209 N C -0.862 174.576 175.510 -0.121 0.000 1.111 209 N CA 0.242 53.124 53.050 -0.280 0.000 0.974 209 N CB 0.956 39.036 38.487 -0.678 0.000 1.089 209 N HN 0.224 nan 8.380 nan 0.000 0.465 210 H N 3.417 122.274 119.070 -0.356 0.000 2.718 210 H HA 0.245 4.803 4.556 0.002 0.000 0.295 210 H C -0.900 174.196 175.328 -0.386 0.000 1.051 210 H CA -0.572 55.219 56.048 -0.427 0.000 1.260 210 H CB 0.159 29.642 29.762 -0.466 0.000 1.403 210 H HN 0.336 nan 8.280 nan 0.000 0.488 211 F N 3.887 123.697 119.950 -0.232 0.000 2.396 211 F HA 0.399 4.927 4.527 0.002 0.000 0.343 211 F C 0.662 176.306 175.800 -0.259 0.000 1.104 211 F CA -0.537 57.429 58.000 -0.057 0.000 1.161 211 F CB 1.099 40.238 39.000 0.232 0.000 1.146 211 F HN 0.393 nan 8.300 nan 0.000 0.522 212 R N 2.100 122.650 120.500 0.084 0.000 2.564 212 R HA 0.549 4.890 4.340 0.002 0.000 0.284 212 R C -1.884 174.398 176.300 -0.030 0.000 1.031 212 R CA -0.599 55.464 56.100 -0.062 0.000 0.904 212 R CB 1.590 31.750 30.300 -0.233 0.000 1.199 212 R HN 0.896 nan 8.270 nan 0.000 0.443 213 c N 3.893 122.305 118.600 -0.314 0.000 2.295 213 c HA 0.476 5.048 4.570 0.002 0.000 0.331 213 c C -0.448 173.465 174.090 -0.295 0.000 1.280 213 c CA -0.186 55.759 56.329 -0.640 0.000 1.746 213 c CB 0.907 42.855 42.510 -0.937 0.000 2.328 213 c HN 0.920 nan 8.230 nan 0.000 0.521 214 Q N 4.538 124.236 119.800 -0.171 0.000 2.325 214 Q HA 0.665 5.007 4.340 0.002 0.000 0.270 214 Q C -1.650 174.303 176.000 -0.080 0.000 1.020 214 Q CA -0.425 55.337 55.803 -0.068 0.000 0.785 214 Q CB 1.650 30.434 28.738 0.076 0.000 1.259 214 Q HN 0.710 nan 8.270 nan 0.000 0.452 215 V N 4.114 123.959 119.914 -0.115 0.000 2.384 215 V HA 0.257 4.378 4.120 0.002 0.000 0.287 215 V C -0.535 175.484 176.094 -0.124 0.000 1.020 215 V CA -0.700 61.527 62.300 -0.122 0.000 0.850 215 V CB 1.570 33.299 31.823 -0.157 0.000 0.987 215 V HN 0.765 nan 8.190 nan 0.000 0.436 216 Q N 4.350 124.063 119.800 -0.144 0.000 2.349 216 Q HA 0.405 4.746 4.340 0.002 0.000 0.254 216 Q C -1.223 174.564 176.000 -0.355 0.000 0.980 216 Q CA -0.087 55.560 55.803 -0.259 0.000 0.924 216 Q CB 0.974 29.534 28.738 -0.296 0.000 1.209 216 Q HN 0.595 nan 8.270 nan 0.000 0.445 217 F N 4.676 124.351 119.950 -0.459 0.000 2.408 217 F HA 0.442 4.970 4.527 0.002 0.000 0.344 217 F C -1.451 174.051 175.800 -0.497 0.000 1.112 217 F CA -0.791 56.971 58.000 -0.397 0.000 1.096 217 F CB 0.719 39.586 39.000 -0.223 0.000 1.129 217 F HN 0.525 nan 8.300 nan 0.000 0.486 218 Y N 5.299 125.013 120.300 -0.976 0.000 2.385 218 Y HA 0.529 5.080 4.550 0.003 0.000 0.341 218 Y C 0.691 175.918 175.900 -1.121 0.000 0.965 218 Y CA -0.293 57.320 58.100 -0.813 0.000 1.180 218 Y CB 0.986 39.068 38.460 -0.629 0.000 1.139 218 Y HN 0.753 nan 8.280 nan 0.000 0.502 219 G N 2.412 110.881 108.800 -0.553 0.000 3.039 219 G HA2 0.554 4.515 3.960 0.002 0.000 0.159 219 G HA3 0.554 4.515 3.960 0.002 0.000 0.159 219 G C -0.655 174.193 174.900 -0.087 0.000 1.284 219 G CA -1.048 43.903 45.100 -0.249 0.000 0.996 219 G HN 0.450 nan 8.290 nan 0.000 0.592 220 L N 1.277 122.475 121.223 -0.043 0.000 2.417 220 L HA 0.345 4.687 4.340 0.002 0.000 0.268 220 L C 1.300 178.150 176.870 -0.033 0.000 1.158 220 L CA -0.546 54.270 54.840 -0.040 0.000 0.819 220 L CB 1.259 43.275 42.059 -0.071 0.000 1.112 220 L HN 0.627 nan 8.230 nan 0.000 0.458 221 S N 0.518 116.210 115.700 -0.012 0.000 2.661 221 S HA 0.087 4.559 4.470 0.002 0.000 0.265 221 S C 0.957 175.553 174.600 -0.007 0.000 1.225 221 S CA -0.191 58.005 58.200 -0.006 0.000 0.986 221 S CB 0.832 64.034 63.200 0.003 0.000 1.008 221 S HN 0.772 nan 8.310 nan 0.000 0.565 222 E N 0.736 120.935 120.200 -0.002 0.000 2.153 222 E HA -0.196 4.155 4.350 0.002 0.000 0.194 222 E C 1.177 177.786 176.600 0.015 0.000 0.988 222 E CA 1.364 57.765 56.400 0.002 0.000 0.811 222 E CB -0.651 29.051 29.700 0.003 0.000 0.746 222 E HN 0.617 nan 8.360 nan 0.000 0.466 223 N N 1.176 119.885 118.700 0.016 0.000 2.512 223 N HA -0.029 4.713 4.740 0.002 0.000 0.183 223 N C -0.749 174.784 175.510 0.038 0.000 1.073 223 N CA 0.727 53.790 53.050 0.022 0.000 0.911 223 N CB -0.052 38.444 38.487 0.014 0.000 0.964 223 N HN 0.224 nan 8.380 nan 0.000 0.447 224 D N 0.842 121.270 120.400 0.046 0.000 2.371 224 D HA 0.005 4.646 4.640 0.002 0.000 0.256 224 D C 0.042 176.414 176.300 0.121 0.000 1.193 224 D CA 0.090 54.138 54.000 0.080 0.000 0.881 224 D CB 0.615 41.463 40.800 0.079 0.000 1.143 224 D HN 0.139 nan 8.370 nan 0.000 0.473 225 E N 2.550 122.826 120.200 0.126 0.000 2.324 225 E HA 0.063 4.415 4.350 0.002 0.000 0.271 225 E C -1.006 175.744 176.600 0.249 0.000 1.028 225 E CA -0.562 55.923 56.400 0.141 0.000 0.890 225 E CB 0.688 30.435 29.700 0.078 0.000 1.004 225 E HN 0.522 nan 8.360 nan 0.000 0.431 226 W N 5.146 126.444 121.300 -0.003 0.000 2.532 226 W HA 0.172 4.833 4.660 0.002 0.000 0.321 226 W C -0.119 176.394 176.519 -0.010 0.000 1.037 226 W CA -0.532 56.808 57.345 -0.008 0.000 1.220 226 W CB 1.878 31.333 29.460 -0.008 0.000 1.361 226 W HN 0.701 nan 8.180 nan 0.000 0.468 227 T N 0.175 114.430 114.554 -0.499 0.000 3.040 227 T HA 0.125 4.477 4.350 0.002 0.000 0.266 227 T C 0.433 174.828 174.700 -0.508 0.000 1.005 227 T CA -0.054 61.819 62.100 -0.377 0.000 0.906 227 T CB 0.462 69.179 68.868 -0.251 0.000 1.082 227 T HN 0.312 nan 8.240 nan 0.000 0.531 228 Q N 1.555 120.760 119.800 -0.992 0.000 2.407 228 Q HA 0.268 4.610 4.340 0.002 0.000 0.214 228 Q C 0.818 176.672 176.000 -0.242 0.000 1.043 228 Q CA -0.368 55.037 55.803 -0.664 0.000 0.983 228 Q CB 0.790 29.000 28.738 -0.879 0.000 1.211 228 Q HN 0.191 nan 8.270 nan 0.000 0.564 229 D N 0.604 120.950 120.400 -0.091 0.000 2.084 229 D HA -0.078 4.563 4.640 0.002 0.000 0.199 229 D C 0.201 176.568 176.300 0.113 0.000 0.981 229 D CA 0.611 54.619 54.000 0.013 0.000 0.841 229 D CB 0.352 41.159 40.800 0.012 0.000 0.997 229 D HN 0.489 nan 8.370 nan 0.000 0.454 230 R N 0.724 121.318 120.500 0.156 0.000 2.811 230 R HA 0.314 4.655 4.340 0.002 0.000 0.265 230 R C 0.279 176.767 176.300 0.313 0.000 1.026 230 R CA -0.184 56.035 56.100 0.199 0.000 1.142 230 R CB 0.159 30.570 30.300 0.183 0.000 1.027 230 R HN -0.030 nan 8.270 nan 0.000 0.465 231 A N 1.652 124.569 122.820 0.163 0.000 2.492 231 A HA -0.002 4.320 4.320 0.002 0.000 0.236 231 A C 0.095 177.603 177.584 -0.127 0.000 1.078 231 A CA -0.117 51.963 52.037 0.071 0.000 0.773 231 A CB 0.122 19.122 19.000 0.000 0.000 1.023 231 A HN 0.770 nan 8.150 nan 0.000 0.504 232 K N 2.368 122.545 120.400 -0.372 0.000 2.378 232 K HA 0.150 4.471 4.320 0.002 0.000 0.288 232 K C -2.097 174.142 176.600 -0.602 0.000 1.057 232 K CA -1.436 54.279 56.287 -0.954 0.000 0.971 232 K CB 0.382 32.530 32.500 -0.587 0.000 0.975 232 K HN 0.397 nan 8.250 nan 0.000 0.475 233 P HA -0.029 nan 4.420 nan 0.000 0.238 233 P C 0.039 177.285 177.300 -0.089 0.000 1.729 233 P CA -0.168 62.759 63.100 -0.290 0.000 1.055 233 P CB -0.353 31.186 31.700 -0.268 0.000 1.980 234 V N -0.245 119.612 119.914 -0.095 0.000 3.385 234 V HA 0.332 4.453 4.120 0.002 0.000 0.301 234 V C 0.692 176.825 176.094 0.065 0.000 1.082 234 V CA -0.400 61.877 62.300 -0.037 0.000 1.085 234 V CB -0.514 31.268 31.823 -0.068 0.000 1.152 234 V HN 0.147 nan 8.190 nan 0.000 0.465 235 T N 3.744 118.296 114.554 -0.003 0.000 2.902 235 T HA 0.400 4.752 4.350 0.002 0.000 0.301 235 T C -0.010 174.672 174.700 -0.030 0.000 1.012 235 T CA 0.159 62.230 62.100 -0.049 0.000 1.151 235 T CB -0.243 68.583 68.868 -0.070 0.000 0.946 235 T HN 0.990 nan 8.240 nan 0.000 0.542 236 Q N 2.064 121.847 119.800 -0.027 0.000 2.685 236 Q HA 0.616 4.958 4.340 0.002 0.000 0.301 236 Q C -1.692 174.256 176.000 -0.086 0.000 0.924 236 Q CA -1.102 54.677 55.803 -0.041 0.000 0.755 236 Q CB 1.443 30.179 28.738 -0.005 0.000 1.470 236 Q HN 0.522 nan 8.270 nan 0.000 0.434 237 I N 1.508 122.024 120.570 -0.091 0.000 2.411 237 I HA 0.364 4.535 4.170 0.002 0.000 0.284 237 I C -0.832 175.229 176.117 -0.094 0.000 1.012 237 I CA -1.114 60.121 61.300 -0.108 0.000 1.119 237 I CB 1.954 39.878 38.000 -0.126 0.000 1.261 237 I HN 0.335 nan 8.210 nan 0.000 0.448 238 V N 5.271 125.129 119.914 -0.093 0.000 2.383 238 V HA 0.473 4.595 4.120 0.002 0.000 0.275 238 V C 0.378 176.410 176.094 -0.103 0.000 1.036 238 V CA -0.283 61.964 62.300 -0.089 0.000 0.889 238 V CB 1.168 32.938 31.823 -0.089 0.000 0.985 238 V HN 0.873 nan 8.190 nan 0.000 0.459 239 S N 3.842 119.483 115.700 -0.098 0.000 2.677 239 S HA 0.983 5.455 4.470 0.002 0.000 0.304 239 S C -0.568 173.975 174.600 -0.095 0.000 1.108 239 S CA -0.297 57.834 58.200 -0.115 0.000 0.944 239 S CB 2.430 65.552 63.200 -0.131 0.000 1.127 239 S HN 1.457 nan 8.310 nan 0.000 0.511 240 A N 1.053 123.804 122.820 -0.114 0.000 2.520 240 A HA 0.777 5.098 4.320 0.002 0.000 0.298 240 A C -0.848 176.684 177.584 -0.086 0.000 1.051 240 A CA -0.811 51.173 52.037 -0.088 0.000 0.690 240 A CB 1.331 20.263 19.000 -0.114 0.000 1.281 240 A HN 1.027 nan 8.150 nan 0.000 0.402 241 E N 0.892 121.075 120.200 -0.028 0.000 2.369 241 E HA 0.851 5.203 4.350 0.002 0.000 0.270 241 E C -0.572 176.042 176.600 0.023 0.000 0.909 241 E CA -0.992 55.377 56.400 -0.051 0.000 0.775 241 E CB 2.300 31.952 29.700 -0.079 0.000 1.270 241 E HN 1.242 nan 8.360 nan 0.000 0.445 242 A N 1.107 123.924 122.820 -0.005 0.000 2.556 242 A HA 0.704 5.026 4.320 0.002 0.000 0.294 242 A C -2.103 175.561 177.584 0.132 0.000 1.091 242 A CA -0.910 51.244 52.037 0.195 0.000 0.704 242 A CB 0.916 20.112 19.000 0.327 0.000 1.300 242 A HN 0.595 nan 8.150 nan 0.000 0.406 243 W N 0.172 121.704 121.300 0.386 0.000 2.844 243 W HA 0.590 5.252 4.660 0.002 0.000 0.340 243 W C 0.697 177.202 176.519 -0.023 0.000 1.093 243 W CA -0.354 57.153 57.345 0.271 0.000 1.212 243 W CB 1.397 30.939 29.460 0.137 0.000 1.422 243 W HN 1.101 nan 8.180 nan 0.000 0.515 244 G N 1.823 110.632 108.800 0.015 0.000 2.474 244 G HA2 0.274 4.235 3.960 0.002 0.000 0.233 244 G HA3 0.274 4.235 3.960 0.002 0.000 0.233 244 G C -0.569 173.960 174.900 -0.620 0.000 1.278 244 G CA -0.424 44.253 45.100 -0.706 0.000 0.861 244 G HN 0.469 nan 8.290 nan 0.000 0.567 245 R N 0.721 120.658 120.500 -0.938 0.000 2.474 245 R HA 0.566 4.908 4.340 0.002 0.000 0.295 245 R C 0.278 176.413 176.300 -0.275 0.000 0.980 245 R CA -0.269 55.599 56.100 -0.387 0.000 0.934 245 R CB 1.256 31.466 30.300 -0.151 0.000 1.101 245 R HN 0.666 nan 8.270 nan 0.000 0.469 246 A N 3.108 125.847 122.820 -0.135 0.000 2.328 246 A HA 0.188 4.510 4.320 0.002 0.000 0.284 246 A C -0.433 177.129 177.584 -0.037 0.000 1.160 246 A CA -0.433 51.553 52.037 -0.085 0.000 0.818 246 A CB 0.476 19.439 19.000 -0.061 0.000 1.087 246 A HN 0.848 nan 8.150 nan 0.000 0.504 247 D N 0.000 120.388 120.400 -0.020 0.000 6.856 247 D HA 0.000 4.641 4.640 0.002 0.000 0.175 247 D CA 0.000 54.008 54.000 0.013 0.000 0.868 247 D CB 0.000 40.817 40.800 0.028 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683