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 2jjx_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPYKRVLIKL SGGALADQTG NSFNSKRLEH IANEILSIVD LGIEVSIVIG DATA SEQUENCE GGNIFRGHLA EEWGIDRVEA DNIGTLGTII NSLMLRGVLT SKTNKEVRVM DATA SEQUENCE TSIPFNAVAE PYIRLRAVHH LDNGYIVIFG GGNGQPFVTT DYPSVQRAIE DATA SEQUENCE MNSDAILVAK QGVDGVFTSD PKHNKSAKMY RKLNYNDVVR QNIQVMDQAA DATA SEQUENCE LLLARDYNLP AHVFNFDEPG VMRRICLGEH VGTLINDDAS LLVH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.846 176.300 -0.756 0.000 0.893 2 R CA 0.000 55.840 56.100 -0.434 0.000 0.921 2 R CB 0.000 30.145 30.300 -0.259 0.000 0.687 3 P HA 0.365 nan 4.420 nan 0.000 0.293 3 P C -1.230 175.877 177.300 -0.322 0.000 1.300 3 P CA -0.253 62.614 63.100 -0.388 0.000 0.792 3 P CB 0.325 31.916 31.700 -0.181 0.000 0.925 4 Y N 1.365 121.659 120.300 -0.011 0.000 2.420 4 Y HA 0.356 4.906 4.550 0.000 0.000 0.334 4 Y C 1.813 177.718 175.900 0.008 0.000 1.094 4 Y CA -0.548 57.558 58.100 0.010 0.000 1.126 4 Y CB 1.739 40.211 38.460 0.020 0.000 1.217 4 Y HN 0.256 nan 8.280 nan 0.000 0.462 5 K N 1.021 121.532 120.400 0.185 0.000 2.202 5 K HA 0.176 4.496 4.320 0.000 0.000 0.201 5 K C 0.431 177.090 176.600 0.098 0.000 1.051 5 K CA 0.540 56.891 56.287 0.106 0.000 0.977 5 K CB 0.535 33.080 32.500 0.074 0.000 0.792 5 K HN 0.440 nan 8.250 nan 0.000 0.469 6 R N 1.064 121.626 120.500 0.104 0.000 2.621 6 R HA 0.483 4.823 4.340 0.000 0.000 0.292 6 R C -1.588 174.741 176.300 0.049 0.000 0.969 6 R CA -0.449 55.695 56.100 0.073 0.000 0.887 6 R CB 2.303 32.640 30.300 0.062 0.000 1.180 6 R HN -0.144 nan 8.270 nan 0.000 0.450 7 V N 4.296 124.239 119.914 0.048 0.000 3.012 7 V HA 0.390 4.510 4.120 0.000 0.000 0.307 7 V C -1.306 174.821 176.094 0.054 0.000 1.166 7 V CA -0.892 61.422 62.300 0.022 0.000 0.974 7 V CB 2.734 34.580 31.823 0.038 0.000 1.040 7 V HN 0.486 nan 8.190 nan 0.000 0.428 8 L N 6.179 127.431 121.223 0.048 0.000 2.305 8 L HA 0.656 4.996 4.340 0.000 0.000 0.284 8 L C -0.772 176.145 176.870 0.079 0.000 1.013 8 L CA -0.141 54.746 54.840 0.079 0.000 0.819 8 L CB 1.351 43.447 42.059 0.062 0.000 1.227 8 L HN 0.611 nan 8.230 nan 0.000 0.417 9 I N 5.055 125.678 120.570 0.089 0.000 2.321 9 I HA 0.253 4.423 4.170 0.000 0.000 0.291 9 I C -0.045 176.091 176.117 0.031 0.000 0.998 9 I CA -0.540 60.811 61.300 0.084 0.000 1.227 9 I CB 1.385 39.450 38.000 0.107 0.000 1.368 9 I HN 0.534 nan 8.210 nan 0.000 0.466 10 K N 7.423 127.821 120.400 -0.005 0.000 2.263 10 K HA 0.526 4.846 4.320 0.000 0.000 0.272 10 K C -1.625 174.896 176.600 -0.131 0.000 1.033 10 K CA -0.363 55.895 56.287 -0.048 0.000 0.884 10 K CB 0.861 33.335 32.500 -0.043 0.000 1.107 10 K HN 0.351 nan 8.250 nan 0.000 0.460 11 L N 3.135 124.273 121.223 -0.142 0.000 2.362 11 L HA 0.446 4.786 4.340 0.000 0.000 0.275 11 L C -0.339 176.449 176.870 -0.137 0.000 0.998 11 L CA -0.278 54.426 54.840 -0.226 0.000 0.820 11 L CB 1.696 43.619 42.059 -0.228 0.000 1.270 11 L HN 0.812 nan 8.230 nan 0.000 0.415 12 S N 1.364 116.981 115.700 -0.139 0.000 2.601 12 S HA 0.407 4.877 4.470 0.000 0.000 0.271 12 S C 1.292 175.851 174.600 -0.069 0.000 1.305 12 S CA 0.144 58.294 58.200 -0.083 0.000 1.022 12 S CB 1.487 64.644 63.200 -0.072 0.000 0.940 12 S HN 0.871 nan 8.310 nan 0.000 0.525 13 G N 2.407 111.177 108.800 -0.049 0.000 2.450 13 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 13 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 13 G C 1.374 176.233 174.900 -0.067 0.000 1.130 13 G CA 0.777 45.844 45.100 -0.054 0.000 0.760 13 G HN 0.830 nan 8.290 nan 0.000 0.557 14 G N 0.816 109.584 108.800 -0.053 0.000 2.470 14 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 14 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 14 G C 1.827 176.717 174.900 -0.017 0.000 1.121 14 G CA 1.259 46.335 45.100 -0.040 0.000 0.766 14 G HN 0.629 nan 8.290 nan 0.000 0.553 15 A N -0.070 122.744 122.820 -0.010 0.000 2.119 15 A HA 0.289 4.609 4.320 0.000 0.000 0.216 15 A C 2.047 179.677 177.584 0.077 0.000 1.152 15 A CA 0.726 52.789 52.037 0.044 0.000 0.708 15 A CB -0.089 18.920 19.000 0.015 0.000 0.805 15 A HN 0.287 nan 8.150 nan 0.000 0.460 16 L N -1.131 120.111 121.223 0.032 0.000 2.446 16 L HA 0.312 4.653 4.340 0.000 0.000 0.219 16 L C 1.189 178.085 176.870 0.042 0.000 1.116 16 L CA 0.976 55.858 54.840 0.071 0.000 0.844 16 L CB -0.499 41.597 42.059 0.061 0.000 0.970 16 L HN 0.327 nan 8.230 nan 0.000 0.457 17 A N -0.866 121.944 122.820 -0.016 0.000 2.354 17 A HA 0.613 4.933 4.320 0.000 0.000 0.321 17 A C -0.509 177.085 177.584 0.017 0.000 1.125 17 A CA -0.680 51.346 52.037 -0.018 0.000 0.799 17 A CB 0.705 19.654 19.000 -0.085 0.000 1.293 17 A HN 0.223 nan 8.150 nan 0.000 0.452 18 D N -0.138 120.277 120.400 0.024 0.000 2.325 18 D HA 0.196 4.836 4.640 0.000 0.000 0.262 18 D C 1.003 177.310 176.300 0.011 0.000 1.263 18 D CA 0.325 54.340 54.000 0.024 0.000 1.020 18 D CB 0.181 40.997 40.800 0.026 0.000 1.117 18 D HN 0.387 nan 8.370 nan 0.000 0.545 19 Q N -1.140 118.667 119.800 0.011 0.000 2.390 19 Q HA 0.031 4.371 4.340 0.000 0.000 0.216 19 Q C 1.444 177.448 176.000 0.007 0.000 0.916 19 Q CA 0.823 56.630 55.803 0.007 0.000 0.911 19 Q CB -1.523 27.220 28.738 0.008 0.000 1.035 19 Q HN 0.520 nan 8.270 nan 0.000 0.541 20 T N 1.826 116.386 114.554 0.010 0.000 1.997 20 T HA -0.241 4.109 4.350 0.000 0.000 0.161 20 T C 1.668 176.375 174.700 0.011 0.000 1.893 20 T CA 2.384 64.490 62.100 0.011 0.000 1.126 20 T CB -1.198 67.679 68.868 0.014 0.000 0.864 20 T HN 0.562 nan 8.240 nan 0.000 0.379 21 G N 1.075 109.884 108.800 0.015 0.000 2.670 21 G HA2 0.323 4.283 3.960 0.000 0.000 0.215 21 G HA3 0.323 4.283 3.960 0.000 0.000 0.215 21 G C 0.548 175.456 174.900 0.013 0.000 1.359 21 G CA 0.774 45.885 45.100 0.017 0.000 0.897 21 G HN 0.654 nan 8.290 nan 0.000 0.552 22 N N -3.427 115.279 118.700 0.011 0.000 4.575 22 N HA 0.238 4.978 4.740 0.000 0.000 0.218 22 N C 0.079 175.577 175.510 -0.020 0.000 1.225 22 N CA 1.113 54.157 53.050 -0.012 0.000 0.749 22 N CB 0.421 38.901 38.487 -0.012 0.000 1.556 22 N HN 1.142 nan 8.380 nan 0.000 0.441 23 S N -1.066 114.570 115.700 -0.108 0.000 4.149 23 S HA -0.090 4.380 4.470 0.000 0.000 0.626 23 S C -0.962 173.371 174.600 -0.445 0.000 1.875 23 S CA 0.071 58.135 58.200 -0.227 0.000 4.208 23 S CB -1.262 61.969 63.200 0.053 0.000 0.206 23 S HN 0.549 nan 8.310 nan 0.000 0.481 24 F N 3.770 123.740 119.950 0.034 0.000 2.561 24 F HA 0.766 5.293 4.527 0.000 0.000 0.321 24 F C 0.454 176.276 175.800 0.037 0.000 1.065 24 F CA -0.516 57.507 58.000 0.037 0.000 0.934 24 F CB 1.649 40.669 39.000 0.033 0.000 1.215 24 F HN 0.743 nan 8.300 nan 0.000 0.471 25 N N 0.271 119.108 118.700 0.228 0.000 2.504 25 N HA 0.108 4.848 4.740 0.000 0.000 0.280 25 N C 0.116 175.715 175.510 0.147 0.000 1.052 25 N CA -0.101 53.037 53.050 0.147 0.000 0.887 25 N CB 1.789 40.337 38.487 0.102 0.000 1.323 25 N HN 0.667 nan 8.380 nan 0.000 0.509 26 S N 2.995 118.765 115.700 0.116 0.000 2.469 26 S HA -0.056 4.414 4.470 0.000 0.000 0.238 26 S C 1.515 176.168 174.600 0.089 0.000 0.998 26 S CA 0.574 58.830 58.200 0.092 0.000 0.957 26 S CB 0.146 63.381 63.200 0.059 0.000 0.764 26 S HN 0.463 nan 8.310 nan 0.000 0.514 27 K N 1.765 122.217 120.400 0.087 0.000 2.044 27 K HA 0.177 4.497 4.320 0.000 0.000 0.204 27 K C 2.363 179.035 176.600 0.120 0.000 1.049 27 K CA 0.765 57.102 56.287 0.084 0.000 0.945 27 K CB -0.374 32.162 32.500 0.061 0.000 0.724 27 K HN 0.376 nan 8.250 nan 0.000 0.440 28 R N 0.402 120.981 120.500 0.132 0.000 2.073 28 R HA -0.063 4.277 4.340 0.000 0.000 0.234 28 R C 2.175 178.608 176.300 0.222 0.000 1.134 28 R CA 0.856 57.065 56.100 0.183 0.000 0.952 28 R CB -0.442 29.951 30.300 0.155 0.000 0.850 28 R HN 0.042 nan 8.270 nan 0.000 0.433 29 L N 1.318 122.651 121.223 0.184 0.000 2.127 29 L HA -0.166 4.175 4.340 0.000 0.000 0.211 29 L C 2.330 179.283 176.870 0.139 0.000 1.089 29 L CA 1.626 56.568 54.840 0.170 0.000 0.757 29 L CB -0.837 41.309 42.059 0.145 0.000 0.899 29 L HN 0.265 nan 8.230 nan 0.000 0.434 30 E N -1.528 118.747 120.200 0.125 0.000 2.072 30 E HA -0.264 4.086 4.350 0.000 0.000 0.190 30 E C 2.206 178.865 176.600 0.098 0.000 0.982 30 E CA 0.859 57.315 56.400 0.093 0.000 0.803 30 E CB 0.004 29.752 29.700 0.081 0.000 0.755 30 E HN 0.565 nan 8.360 nan 0.000 0.453 31 H N 0.881 119.987 119.070 0.059 0.000 2.290 31 H HA -0.115 4.441 4.556 0.000 0.000 0.298 31 H C 1.993 177.349 175.328 0.047 0.000 1.087 31 H CA 2.346 58.410 56.048 0.027 0.000 1.291 31 H CB -0.338 29.444 29.762 0.033 0.000 1.369 31 H HN 0.173 nan 8.280 nan 0.000 0.492 32 I N 0.238 120.873 120.570 0.107 0.000 2.194 32 I HA -0.320 3.850 4.170 0.000 0.000 0.246 32 I C 2.762 178.950 176.117 0.119 0.000 1.093 32 I CA 1.218 62.670 61.300 0.253 0.000 1.355 32 I CB -0.602 37.614 38.000 0.360 0.000 1.046 32 I HN 0.443 nan 8.210 nan 0.000 0.413 33 A N 0.977 123.837 122.820 0.068 0.000 1.877 33 A HA -0.212 4.108 4.320 0.000 0.000 0.216 33 A C 2.089 179.669 177.584 -0.008 0.000 1.186 33 A CA 2.007 54.068 52.037 0.039 0.000 0.620 33 A CB -0.654 18.367 19.000 0.034 0.000 0.822 33 A HN 0.410 nan 8.150 nan 0.000 0.443 34 N N 0.048 118.713 118.700 -0.058 0.000 2.142 34 N HA -0.113 4.627 4.740 0.000 0.000 0.186 34 N C 1.578 177.011 175.510 -0.129 0.000 1.023 34 N CA 1.372 54.371 53.050 -0.085 0.000 0.852 34 N CB -0.381 38.052 38.487 -0.090 0.000 0.998 34 N HN 0.431 nan 8.380 nan 0.000 0.424 35 E N 0.808 120.859 120.200 -0.249 0.000 2.110 35 E HA -0.066 4.284 4.350 0.000 0.000 0.193 35 E C 2.151 178.716 176.600 -0.059 0.000 0.988 35 E CA 0.468 56.712 56.400 -0.260 0.000 0.804 35 E CB -0.222 29.125 29.700 -0.589 0.000 0.745 35 E HN 0.469 nan 8.360 nan 0.000 0.458 36 I N 0.447 121.031 120.570 0.022 0.000 2.353 36 I HA -0.207 3.963 4.170 0.000 0.000 0.248 36 I C 2.326 178.461 176.117 0.029 0.000 1.119 36 I CA 0.634 61.977 61.300 0.072 0.000 1.417 36 I CB -0.159 37.900 38.000 0.098 0.000 1.078 36 I HN 0.029 nan 8.210 nan 0.000 0.421 37 L N 0.307 121.532 121.223 0.005 0.000 2.109 37 L HA -0.153 4.187 4.340 0.000 0.000 0.207 37 L C 2.858 179.722 176.870 -0.009 0.000 1.086 37 L CA 1.365 56.205 54.840 -0.001 0.000 0.760 37 L CB -0.684 41.371 42.059 -0.007 0.000 0.910 37 L HN 0.348 nan 8.230 nan 0.000 0.437 38 S N 0.650 116.334 115.700 -0.026 0.000 2.380 38 S HA -0.255 4.215 4.470 0.000 0.000 0.229 38 S C 1.899 176.486 174.600 -0.022 0.000 1.043 38 S CA 1.536 59.716 58.200 -0.033 0.000 1.038 38 S CB -0.730 62.435 63.200 -0.058 0.000 0.872 38 S HN 0.394 nan 8.310 nan 0.000 0.456 39 I N 1.472 122.037 120.570 -0.010 0.000 2.233 39 I HA -0.073 4.097 4.170 0.000 0.000 0.243 39 I C 2.757 178.883 176.117 0.014 0.000 1.093 39 I CA 1.254 62.557 61.300 0.004 0.000 1.380 39 I CB -0.472 37.542 38.000 0.025 0.000 1.067 39 I HN 0.416 nan 8.210 nan 0.000 0.413 40 V N 0.292 120.218 119.914 0.019 0.000 2.515 40 V HA -0.240 3.880 4.120 0.000 0.000 0.250 40 V C 1.791 177.894 176.094 0.015 0.000 1.058 40 V CA 2.095 64.408 62.300 0.023 0.000 1.064 40 V CB -0.580 31.259 31.823 0.027 0.000 0.675 40 V HN 0.320 nan 8.190 nan 0.000 0.461 41 D N 0.690 121.093 120.400 0.006 0.000 2.265 41 D HA -0.083 4.557 4.640 0.000 0.000 0.208 41 D C 1.491 177.791 176.300 -0.001 0.000 0.977 41 D CA 1.139 55.140 54.000 0.001 0.000 0.871 41 D CB -0.167 40.629 40.800 -0.006 0.000 0.925 41 D HN 0.471 nan 8.370 nan 0.000 0.485 42 L N -0.672 120.551 121.223 -0.001 0.000 2.611 42 L HA 0.279 4.619 4.340 0.000 0.000 0.229 42 L C 1.655 178.528 176.870 0.006 0.000 1.137 42 L CA 0.160 54.999 54.840 -0.002 0.000 0.901 42 L CB -0.714 41.340 42.059 -0.009 0.000 1.098 42 L HN 0.058 nan 8.230 nan 0.000 0.456 43 G N 0.092 108.900 108.800 0.013 0.000 2.179 43 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 43 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 43 G C 0.464 175.379 174.900 0.025 0.000 1.010 43 G CA 0.159 45.270 45.100 0.018 0.000 0.736 43 G HN 0.358 nan 8.290 nan 0.000 0.513 44 I N 0.659 121.247 120.570 0.030 0.000 2.474 44 I HA 0.235 4.405 4.170 0.000 0.000 0.287 44 I C 0.640 176.786 176.117 0.048 0.000 1.048 44 I CA -0.413 60.914 61.300 0.046 0.000 1.383 44 I CB 0.793 38.825 38.000 0.054 0.000 1.412 44 I HN 0.223 nan 8.210 nan 0.000 0.531 45 E N 5.346 125.577 120.200 0.053 0.000 2.229 45 E HA 0.361 4.711 4.350 0.000 0.000 0.283 45 E C -1.050 175.586 176.600 0.060 0.000 1.030 45 E CA -0.498 55.934 56.400 0.053 0.000 0.836 45 E CB 1.470 31.199 29.700 0.047 0.000 1.068 45 E HN 0.236 nan 8.360 nan 0.000 0.401 46 V N 2.884 122.832 119.914 0.056 0.000 2.513 46 V HA 0.347 4.467 4.120 0.000 0.000 0.299 46 V C -0.299 175.820 176.094 0.042 0.000 1.035 46 V CA -0.571 61.762 62.300 0.056 0.000 0.889 46 V CB 1.880 33.734 31.823 0.052 0.000 0.988 46 V HN 0.693 nan 8.190 nan 0.000 0.440 47 S N 5.222 120.958 115.700 0.060 0.000 2.536 47 S HA 0.789 5.259 4.470 0.000 0.000 0.298 47 S C -0.693 173.944 174.600 0.060 0.000 1.083 47 S CA -0.604 57.616 58.200 0.034 0.000 0.995 47 S CB 1.866 65.213 63.200 0.247 0.000 1.058 47 S HN 0.514 nan 8.310 nan 0.000 0.488 48 I N 1.516 122.093 120.570 0.012 0.000 2.582 48 I HA 0.500 4.671 4.170 0.000 0.000 0.292 48 I C -1.261 174.928 176.117 0.119 0.000 1.066 48 I CA -1.008 60.326 61.300 0.057 0.000 1.053 48 I CB 2.115 40.126 38.000 0.018 0.000 1.241 48 I HN 0.259 nan 8.210 nan 0.000 0.421 49 V N 6.370 126.348 119.914 0.107 0.000 2.407 49 V HA 0.486 4.606 4.120 0.000 0.000 0.291 49 V C 0.015 176.129 176.094 0.034 0.000 1.018 49 V CA -0.427 61.933 62.300 0.101 0.000 0.842 49 V CB 1.782 33.654 31.823 0.082 0.000 0.996 49 V HN 0.449 nan 8.190 nan 0.000 0.426 50 I N 2.934 123.527 120.570 0.039 0.000 2.525 50 I HA 0.737 4.907 4.170 0.000 0.000 0.301 50 I C 0.875 177.002 176.117 0.016 0.000 0.992 50 I CA -0.569 60.739 61.300 0.014 0.000 1.162 50 I CB 1.749 39.768 38.000 0.031 0.000 1.332 50 I HN 0.626 nan 8.210 nan 0.000 0.458 51 G N 1.742 110.540 108.800 -0.003 0.000 2.522 51 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 51 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 51 G C 0.507 175.413 174.900 0.010 0.000 1.210 51 G CA -0.495 44.605 45.100 0.001 0.000 0.960 51 G HN 0.900 nan 8.290 nan 0.000 0.497 52 G N -1.171 107.642 108.800 0.021 0.000 3.605 52 G HA2 0.358 4.318 3.960 0.000 0.000 0.277 52 G HA3 0.358 4.318 3.960 0.000 0.000 0.277 52 G C 1.225 176.136 174.900 0.018 0.000 1.093 52 G CA 0.832 45.951 45.100 0.032 0.000 0.821 52 G HN 0.909 nan 8.290 nan 0.000 0.532 53 G N 1.955 110.747 108.800 -0.015 0.000 2.448 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 53 G C 1.552 176.422 174.900 -0.050 0.000 1.127 53 G CA 1.068 46.147 45.100 -0.035 0.000 0.766 53 G HN 0.545 nan 8.290 nan 0.000 0.552 54 N N 0.423 119.071 118.700 -0.087 0.000 2.521 54 N HA 0.064 4.804 4.740 0.000 0.000 0.188 54 N C 1.609 177.046 175.510 -0.121 0.000 1.146 54 N CA 0.466 53.436 53.050 -0.134 0.000 0.893 54 N CB 0.030 38.367 38.487 -0.249 0.000 0.975 54 N HN 0.456 nan 8.380 nan 0.000 0.451 55 I N -1.983 118.558 120.570 -0.048 0.000 3.443 55 I HA 0.260 4.431 4.170 0.000 0.000 0.277 55 I C -0.438 175.778 176.117 0.164 0.000 1.169 55 I CA 0.112 61.429 61.300 0.029 0.000 1.419 55 I CB 0.377 38.402 38.000 0.042 0.000 1.331 55 I HN -0.096 nan 8.210 nan 0.000 0.458 56 F N 2.053 121.991 119.950 -0.021 0.000 2.569 56 F HA 0.595 5.122 4.527 0.000 0.000 0.312 56 F C -0.901 174.899 175.800 0.001 0.000 1.109 56 F CA -0.816 57.185 58.000 0.002 0.000 0.919 56 F CB 1.443 40.444 39.000 0.002 0.000 1.211 56 F HN -0.227 nan 8.300 nan 0.000 0.446 57 R N 2.478 122.465 120.500 -0.856 0.000 2.725 57 R HA 0.374 4.714 4.340 0.000 0.000 0.277 57 R C 0.607 176.434 176.300 -0.790 0.000 0.987 57 R CA -0.569 55.158 56.100 -0.621 0.000 0.901 57 R CB 1.746 31.858 30.300 -0.314 0.000 1.207 57 R HN 0.879 nan 8.270 nan 0.000 0.463 58 G N 0.732 109.252 108.800 -0.467 0.000 2.527 58 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 58 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 58 G C 0.883 175.689 174.900 -0.157 0.000 1.117 58 G CA 0.626 45.567 45.100 -0.265 0.000 0.759 58 G HN 0.556 nan 8.290 nan 0.000 0.556 59 H N -0.095 118.866 119.070 -0.182 0.000 2.426 59 H HA -0.048 4.508 4.556 0.000 0.000 0.298 59 H C 2.426 177.720 175.328 -0.056 0.000 1.107 59 H CA 0.923 56.908 56.048 -0.105 0.000 1.298 59 H CB 0.031 29.733 29.762 -0.100 0.000 1.377 59 H HN 0.213 nan 8.280 nan 0.000 0.519 60 L N -0.194 121.074 121.223 0.075 0.000 2.062 60 L HA 0.055 4.395 4.340 0.000 0.000 0.202 60 L C 2.820 179.871 176.870 0.303 0.000 1.079 60 L CA 1.358 56.342 54.840 0.240 0.000 0.755 60 L CB -1.690 40.577 42.059 0.347 0.000 0.913 60 L HN 0.168 nan 8.230 nan 0.000 0.445 61 A N 0.085 123.064 122.820 0.266 0.000 1.957 61 A HA -0.365 3.955 4.320 0.000 0.000 0.224 61 A C 2.310 180.015 177.584 0.203 0.000 1.287 61 A CA 2.628 54.837 52.037 0.286 0.000 0.682 61 A CB -0.902 18.230 19.000 0.220 0.000 0.833 61 A HN 0.573 nan 8.150 nan 0.000 0.482 62 E N -0.622 119.648 120.200 0.117 0.000 2.051 62 E HA -0.229 4.121 4.350 0.000 0.000 0.192 62 E C 1.990 178.599 176.600 0.015 0.000 0.991 62 E CA 1.305 57.742 56.400 0.063 0.000 0.799 62 E CB -0.197 29.526 29.700 0.039 0.000 0.748 62 E HN 0.768 nan 8.360 nan 0.000 0.449 63 E N -0.714 119.464 120.200 -0.038 0.000 2.130 63 E HA -0.202 4.148 4.350 0.000 0.000 0.196 63 E C 0.984 177.315 176.600 -0.447 0.000 0.998 63 E CA 1.423 57.635 56.400 -0.314 0.000 0.806 63 E CB -0.114 29.306 29.700 -0.468 0.000 0.738 63 E HN 0.499 nan 8.360 nan 0.000 0.459 64 W N -0.270 121.062 121.300 0.053 0.000 2.991 64 W HA 0.362 5.023 4.660 0.000 0.000 0.391 64 W C 0.726 177.274 176.519 0.048 0.000 1.054 64 W CA 0.028 57.403 57.345 0.049 0.000 1.856 64 W CB 0.462 29.957 29.460 0.058 0.000 1.132 64 W HN -0.025 nan 8.180 nan 0.000 0.601 65 G N 2.173 111.087 108.800 0.192 0.000 2.393 65 G HA2 -0.325 3.635 3.960 0.000 0.000 0.299 65 G HA3 -0.325 3.635 3.960 0.000 0.000 0.299 65 G C -0.063 174.927 174.900 0.149 0.000 0.990 65 G CA -0.199 44.982 45.100 0.135 0.000 1.118 65 G HN 0.327 nan 8.290 nan 0.000 0.513 66 I N 0.322 120.999 120.570 0.178 0.000 2.441 66 I HA 0.110 4.280 4.170 0.000 0.000 0.287 66 I C 0.805 176.994 176.117 0.121 0.000 1.049 66 I CA -0.745 60.644 61.300 0.148 0.000 1.381 66 I CB 0.793 38.897 38.000 0.173 0.000 1.409 66 I HN 0.113 nan 8.210 nan 0.000 0.523 67 D N 4.972 125.429 120.400 0.095 0.000 2.583 67 D HA -0.130 4.510 4.640 0.000 0.000 0.232 67 D C 1.306 177.667 176.300 0.100 0.000 1.128 67 D CA 0.322 54.376 54.000 0.090 0.000 0.859 67 D CB 0.697 41.542 40.800 0.074 0.000 1.169 67 D HN 0.443 nan 8.370 nan 0.000 0.481 68 R N 3.150 123.721 120.500 0.118 0.000 2.140 68 R HA -0.197 4.143 4.340 0.000 0.000 0.250 68 R C 1.679 178.034 176.300 0.091 0.000 1.150 68 R CA 2.117 58.297 56.100 0.133 0.000 0.966 68 R CB -0.599 29.815 30.300 0.190 0.000 0.869 68 R HN 0.417 nan 8.270 nan 0.000 0.445 69 V N 0.727 120.681 119.914 0.067 0.000 2.490 69 V HA -0.189 3.931 4.120 0.000 0.000 0.250 69 V C 2.098 178.174 176.094 -0.030 0.000 1.061 69 V CA 2.239 64.502 62.300 -0.061 0.000 1.064 69 V CB -0.569 31.209 31.823 -0.074 0.000 0.670 69 V HN 0.440 nan 8.190 nan 0.000 0.461 70 E N 0.569 120.780 120.200 0.018 0.000 2.046 70 E HA -0.088 4.262 4.350 0.000 0.000 0.190 70 E C 2.408 179.024 176.600 0.028 0.000 0.982 70 E CA 1.114 57.522 56.400 0.013 0.000 0.800 70 E CB -0.363 29.351 29.700 0.024 0.000 0.756 70 E HN 0.568 nan 8.360 nan 0.000 0.449 71 A N 1.778 124.655 122.820 0.095 0.000 1.908 71 A HA -0.259 4.062 4.320 0.000 0.000 0.218 71 A C 1.679 179.372 177.584 0.182 0.000 1.181 71 A CA 1.986 54.149 52.037 0.209 0.000 0.627 71 A CB -0.471 18.685 19.000 0.261 0.000 0.818 71 A HN 0.103 nan 8.150 nan 0.000 0.445 72 D N -0.130 120.322 120.400 0.086 0.000 2.144 72 D HA -0.107 4.533 4.640 0.000 0.000 0.200 72 D C 1.674 177.987 176.300 0.023 0.000 0.978 72 D CA 1.117 55.146 54.000 0.048 0.000 0.833 72 D CB -0.371 40.411 40.800 -0.031 0.000 0.961 72 D HN 0.363 nan 8.370 nan 0.000 0.470 73 N N 0.265 118.959 118.700 -0.010 0.000 2.149 73 N HA -0.084 4.656 4.740 0.000 0.000 0.188 73 N C 1.926 177.413 175.510 -0.037 0.000 1.019 73 N CA 0.485 53.522 53.050 -0.021 0.000 0.857 73 N CB -0.167 38.301 38.487 -0.032 0.000 0.997 73 N HN 0.307 nan 8.380 nan 0.000 0.426 74 I N -0.043 120.475 120.570 -0.087 0.000 2.233 74 I HA -0.109 4.061 4.170 0.000 0.000 0.243 74 I C 2.399 178.452 176.117 -0.107 0.000 1.093 74 I CA 1.119 62.285 61.300 -0.224 0.000 1.380 74 I CB -0.708 36.940 38.000 -0.587 0.000 1.067 74 I HN 0.124 nan 8.210 nan 0.000 0.413 75 G N 0.389 109.237 108.800 0.081 0.000 2.469 75 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 75 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 75 G C 1.650 176.609 174.900 0.098 0.000 1.136 75 G CA 1.543 46.765 45.100 0.204 0.000 0.759 75 G HN 0.292 nan 8.290 nan 0.000 0.562 76 T N 1.035 115.626 114.554 0.061 0.000 2.821 76 T HA -0.037 4.313 4.350 0.000 0.000 0.267 76 T C 2.227 176.972 174.700 0.076 0.000 1.046 76 T CA 0.599 62.736 62.100 0.062 0.000 1.139 76 T CB -0.112 68.788 68.868 0.054 0.000 0.871 76 T HN 0.043 nan 8.240 nan 0.000 0.454 77 L N 1.327 122.573 121.223 0.038 0.000 2.201 77 L HA 0.135 4.475 4.340 0.000 0.000 0.212 77 L C 2.681 179.565 176.870 0.025 0.000 1.105 77 L CA 1.236 56.080 54.840 0.007 0.000 0.775 77 L CB -1.488 40.527 42.059 -0.073 0.000 0.913 77 L HN 0.331 nan 8.230 nan 0.000 0.440 78 G N -1.132 107.694 108.800 0.042 0.000 2.440 78 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 78 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 78 G C 1.628 176.576 174.900 0.079 0.000 1.154 78 G CA 1.466 46.605 45.100 0.064 0.000 0.767 78 G HN 0.463 nan 8.290 nan 0.000 0.552 79 T N -0.272 114.330 114.554 0.080 0.000 2.788 79 T HA -0.030 4.320 4.350 0.000 0.000 0.268 79 T C 2.385 177.150 174.700 0.108 0.000 1.044 79 T CA 1.267 63.418 62.100 0.085 0.000 1.139 79 T CB -0.265 68.648 68.868 0.075 0.000 0.867 79 T HN 0.238 nan 8.240 nan 0.000 0.454 80 I N 0.585 121.230 120.570 0.125 0.000 2.353 80 I HA 0.029 4.199 4.170 0.000 0.000 0.248 80 I C 2.515 178.699 176.117 0.112 0.000 1.119 80 I CA 0.962 62.352 61.300 0.151 0.000 1.417 80 I CB -0.320 37.821 38.000 0.235 0.000 1.078 80 I HN 0.222 nan 8.210 nan 0.000 0.421 81 I N 0.799 121.428 120.570 0.098 0.000 2.179 81 I HA -0.296 3.874 4.170 0.000 0.000 0.242 81 I C 2.143 178.369 176.117 0.182 0.000 1.088 81 I CA 1.354 62.724 61.300 0.118 0.000 1.357 81 I CB -0.511 37.574 38.000 0.141 0.000 1.051 81 I HN 0.294 nan 8.210 nan 0.000 0.409 82 N N 0.565 119.397 118.700 0.219 0.000 2.166 82 N HA -0.126 4.614 4.740 0.000 0.000 0.186 82 N C 2.016 177.624 175.510 0.164 0.000 1.019 82 N CA 1.300 54.513 53.050 0.270 0.000 0.856 82 N CB -0.356 38.239 38.487 0.181 0.000 0.993 82 N HN 0.185 nan 8.380 nan 0.000 0.426 83 S N 0.805 116.575 115.700 0.116 0.000 2.353 83 S HA -0.063 4.407 4.470 0.000 0.000 0.222 83 S C 1.825 176.459 174.600 0.056 0.000 1.035 83 S CA 0.710 58.958 58.200 0.081 0.000 1.025 83 S CB -0.239 63.013 63.200 0.086 0.000 0.902 83 S HN 0.128 nan 8.310 nan 0.000 0.440 84 L N 1.293 122.549 121.223 0.056 0.000 2.017 84 L HA -0.039 4.301 4.340 0.000 0.000 0.208 84 L C 2.424 179.285 176.870 -0.015 0.000 1.073 84 L CA 1.610 56.462 54.840 0.020 0.000 0.745 84 L CB -1.147 40.922 42.059 0.017 0.000 0.894 84 L HN 0.298 nan 8.230 nan 0.000 0.432 85 M N -1.135 118.446 119.600 -0.031 0.000 2.286 85 M HA -0.273 4.207 4.480 0.000 0.000 0.262 85 M C 2.333 178.610 176.300 -0.039 0.000 1.071 85 M CA 1.686 56.919 55.300 -0.111 0.000 1.091 85 M CB -1.226 31.229 32.600 -0.241 0.000 1.260 85 M HN 0.217 nan 8.290 nan 0.000 0.442 86 L N -0.213 121.029 121.223 0.031 0.000 2.085 86 L HA -0.346 3.994 4.340 0.000 0.000 0.218 86 L C 2.705 179.582 176.870 0.011 0.000 1.080 86 L CA 1.954 56.821 54.840 0.044 0.000 0.776 86 L CB -0.670 41.428 42.059 0.064 0.000 0.891 86 L HN 0.437 nan 8.230 nan 0.000 0.437 87 R N -0.333 120.165 120.500 -0.002 0.000 2.073 87 R HA -0.148 4.192 4.340 0.000 0.000 0.234 87 R C 2.127 178.409 176.300 -0.029 0.000 1.134 87 R CA 1.549 57.637 56.100 -0.020 0.000 0.952 87 R CB -0.617 29.668 30.300 -0.025 0.000 0.850 87 R HN 0.528 nan 8.270 nan 0.000 0.433 88 G N 0.508 109.286 108.800 -0.036 0.000 2.514 88 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 88 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 88 G C 1.543 176.423 174.900 -0.034 0.000 1.198 88 G CA 1.325 46.399 45.100 -0.044 0.000 0.780 88 G HN 0.243 nan 8.290 nan 0.000 0.565 89 V N 0.755 120.653 119.914 -0.026 0.000 2.252 89 V HA -0.177 3.943 4.120 0.000 0.000 0.249 89 V C 2.853 178.944 176.094 -0.005 0.000 1.056 89 V CA 1.561 63.855 62.300 -0.009 0.000 1.022 89 V CB -0.670 31.160 31.823 0.012 0.000 0.641 89 V HN 0.223 nan 8.190 nan 0.000 0.445 90 L N 0.118 121.339 121.223 -0.003 0.000 2.046 90 L HA -0.151 4.189 4.340 0.000 0.000 0.208 90 L C 2.632 179.491 176.870 -0.018 0.000 1.077 90 L CA 2.335 57.172 54.840 -0.005 0.000 0.747 90 L CB -1.581 40.475 42.059 -0.005 0.000 0.896 90 L HN 0.382 nan 8.230 nan 0.000 0.432 91 T N -1.016 113.521 114.554 -0.028 0.000 2.720 91 T HA -0.187 4.163 4.350 0.000 0.000 0.268 91 T C 2.071 176.754 174.700 -0.029 0.000 1.037 91 T CA 1.608 63.686 62.100 -0.037 0.000 1.144 91 T CB -0.334 68.507 68.868 -0.045 0.000 0.864 91 T HN 0.582 nan 8.240 nan 0.000 0.444 92 S N 1.247 116.933 115.700 -0.023 0.000 2.400 92 S HA -0.108 4.362 4.470 0.000 0.000 0.232 92 S C 1.784 176.376 174.600 -0.014 0.000 1.025 92 S CA 1.107 59.296 58.200 -0.019 0.000 0.993 92 S CB -0.243 62.947 63.200 -0.016 0.000 0.808 92 S HN 0.485 nan 8.310 nan 0.000 0.478 93 K N 0.170 120.563 120.400 -0.012 0.000 2.354 93 K HA 0.288 4.608 4.320 0.000 0.000 0.194 93 K C 0.153 176.747 176.600 -0.010 0.000 1.045 93 K CA 0.326 56.607 56.287 -0.008 0.000 1.026 93 K CB 0.778 33.276 32.500 -0.004 0.000 0.866 93 K HN 0.277 nan 8.250 nan 0.000 0.530 94 T N -0.211 114.335 114.554 -0.015 0.000 2.940 94 T HA 0.239 4.589 4.350 0.000 0.000 0.288 94 T C 0.194 174.881 174.700 -0.022 0.000 1.045 94 T CA -0.755 61.336 62.100 -0.015 0.000 1.018 94 T CB 1.467 70.326 68.868 -0.014 0.000 1.151 94 T HN -0.113 nan 8.240 nan 0.000 0.529 95 N N 0.029 118.717 118.700 -0.021 0.000 2.227 95 N HA 0.119 4.859 4.740 0.000 0.000 0.196 95 N C 0.081 175.569 175.510 -0.036 0.000 1.142 95 N CA 0.153 53.187 53.050 -0.026 0.000 0.887 95 N CB 0.405 38.882 38.487 -0.016 0.000 1.022 95 N HN 0.359 nan 8.380 nan 0.000 0.500 96 K N 1.414 121.798 120.400 -0.027 0.000 2.336 96 K HA 0.030 4.350 4.320 0.000 0.000 0.262 96 K C 0.363 176.911 176.600 -0.088 0.000 0.992 96 K CA 0.185 56.455 56.287 -0.028 0.000 0.927 96 K CB 0.766 33.268 32.500 0.003 0.000 0.956 96 K HN 0.055 nan 8.250 nan 0.000 0.495 97 E N 1.532 121.637 120.200 -0.158 0.000 2.283 97 E HA 0.156 4.506 4.350 0.000 0.000 0.278 97 E C -0.863 175.593 176.600 -0.240 0.000 1.027 97 E CA -0.377 55.818 56.400 -0.340 0.000 0.843 97 E CB 1.610 30.794 29.700 -0.860 0.000 1.062 97 E HN 0.333 nan 8.360 nan 0.000 0.401 98 V N 3.833 123.622 119.914 -0.209 0.000 2.483 98 V HA 0.546 4.666 4.120 0.000 0.000 0.297 98 V C -0.944 175.054 176.094 -0.160 0.000 1.027 98 V CA -0.844 61.376 62.300 -0.134 0.000 0.855 98 V CB 1.544 33.320 31.823 -0.079 0.000 0.995 98 V HN 0.474 nan 8.190 nan 0.000 0.424 99 R N 4.552 124.960 120.500 -0.153 0.000 2.445 99 R HA 0.637 4.977 4.340 0.000 0.000 0.308 99 R C -1.090 175.149 176.300 -0.100 0.000 0.961 99 R CA -0.642 55.366 56.100 -0.154 0.000 0.862 99 R CB 2.023 32.176 30.300 -0.245 0.000 1.144 99 R HN 0.673 nan 8.270 nan 0.000 0.447 100 V N 5.243 125.128 119.914 -0.050 0.000 2.383 100 V HA 0.410 4.530 4.120 0.000 0.000 0.275 100 V C 0.433 176.558 176.094 0.051 0.000 1.036 100 V CA -0.240 62.054 62.300 -0.008 0.000 0.889 100 V CB 1.249 33.086 31.823 0.022 0.000 0.985 100 V HN 0.589 nan 8.190 nan 0.000 0.459 101 M N 4.813 124.469 119.600 0.092 0.000 2.321 101 M HA 0.486 4.966 4.480 0.000 0.000 0.315 101 M C -0.162 176.266 176.300 0.213 0.000 1.052 101 M CA -0.412 55.013 55.300 0.209 0.000 0.936 101 M CB 2.356 35.194 32.600 0.397 0.000 1.639 101 M HN 0.716 nan 8.290 nan 0.000 0.433 102 T N -1.564 113.068 114.554 0.129 0.000 2.925 102 T HA 0.440 4.790 4.350 0.000 0.000 0.285 102 T C 0.844 175.524 174.700 -0.033 0.000 1.021 102 T CA -0.789 61.313 62.100 0.004 0.000 1.042 102 T CB 1.403 70.160 68.868 -0.185 0.000 1.037 102 T HN 0.705 nan 8.240 nan 0.000 0.481 103 S N 0.244 115.882 115.700 -0.103 0.000 2.548 103 S HA 0.275 4.745 4.470 0.000 0.000 0.215 103 S C 0.424 174.933 174.600 -0.151 0.000 0.976 103 S CA -0.390 57.753 58.200 -0.096 0.000 0.908 103 S CB -0.535 62.591 63.200 -0.123 0.000 0.781 103 S HN 0.698 nan 8.310 nan 0.000 0.519 104 I N 3.524 123.887 120.570 -0.345 0.000 2.595 104 I HA 0.313 4.483 4.170 0.000 0.000 0.275 104 I C -2.746 172.800 176.117 -0.952 0.000 1.092 104 I CA -2.566 58.430 61.300 -0.507 0.000 1.145 104 I CB 1.670 39.434 38.000 -0.393 0.000 1.276 104 I HN -0.107 nan 8.210 nan 0.000 0.497 105 P HA -0.052 nan 4.420 nan 0.000 0.255 105 P C -0.059 177.064 177.300 -0.296 0.000 1.173 105 P CA 0.461 63.364 63.100 -0.328 0.000 0.780 105 P CB 0.264 31.891 31.700 -0.122 0.000 0.758 106 F N 1.101 121.073 119.950 0.036 0.000 2.622 106 F HA 0.129 4.656 4.527 0.000 0.000 0.288 106 F C 1.325 177.138 175.800 0.021 0.000 1.120 106 F CA -0.493 57.522 58.000 0.024 0.000 1.423 106 F CB -0.627 38.386 39.000 0.022 0.000 1.127 106 F HN 0.301 nan 8.300 nan 0.000 0.588 107 N N 0.340 119.127 118.700 0.145 0.000 4.257 107 N HA -0.250 4.490 4.740 0.000 0.000 0.328 107 N C 0.834 176.403 175.510 0.099 0.000 1.780 107 N CA 1.080 54.187 53.050 0.095 0.000 3.126 107 N CB -0.142 38.383 38.487 0.063 0.000 0.291 107 N HN 0.379 nan 8.380 nan 0.000 0.900 108 A N -0.399 122.462 122.820 0.068 0.000 2.790 108 A HA -0.240 4.080 4.320 0.000 0.000 0.277 108 A C 1.090 178.709 177.584 0.058 0.000 1.435 108 A CA 1.976 54.044 52.037 0.052 0.000 0.877 108 A CB -1.425 17.600 19.000 0.040 0.000 1.007 108 A HN 0.862 nan 8.150 nan 0.000 0.613 109 V N -3.597 116.370 119.914 0.088 0.000 3.155 109 V HA 0.662 4.782 4.120 0.000 0.000 0.225 109 V C 0.703 176.862 176.094 0.108 0.000 1.462 109 V CA 1.570 63.926 62.300 0.092 0.000 1.270 109 V CB 0.949 32.846 31.823 0.123 0.000 1.112 109 V HN 2.031 nan 8.190 nan 0.000 0.479 110 A N -0.026 122.875 122.820 0.135 0.000 2.586 110 A HA 0.688 5.008 4.320 0.000 0.000 0.290 110 A C -1.441 176.197 177.584 0.091 0.000 1.086 110 A CA -0.642 51.461 52.037 0.110 0.000 0.665 110 A CB 0.929 20.017 19.000 0.146 0.000 1.279 110 A HN 0.281 nan 8.150 nan 0.000 0.423 111 E N 1.622 121.872 120.200 0.082 0.000 2.313 111 E HA 0.416 4.766 4.350 0.000 0.000 0.276 111 E C -2.477 174.171 176.600 0.080 0.000 1.031 111 E CA -1.850 54.600 56.400 0.083 0.000 0.857 111 E CB 0.504 30.271 29.700 0.111 0.000 1.040 111 E HN 0.386 nan 8.360 nan 0.000 0.408 112 P HA -0.127 nan 4.420 nan 0.000 0.268 112 P C -0.956 176.402 177.300 0.096 0.000 1.204 112 P CA 0.084 63.201 63.100 0.029 0.000 0.768 112 P CB 0.221 31.919 31.700 -0.004 0.000 0.842 113 Y N 4.610 124.910 120.300 0.001 0.000 2.465 113 Y HA 0.340 4.890 4.550 0.000 0.000 0.331 113 Y C -0.361 175.553 175.900 0.022 0.000 1.102 113 Y CA 0.090 58.222 58.100 0.054 0.000 1.358 113 Y CB -0.036 38.456 38.460 0.053 0.000 1.213 113 Y HN 0.214 nan 8.280 nan 0.000 0.525 114 I N 7.868 128.036 120.570 -0.669 0.000 2.534 114 I HA 0.291 4.461 4.170 0.000 0.000 0.288 114 I C 0.665 176.296 176.117 -0.810 0.000 1.077 114 I CA -0.889 59.989 61.300 -0.704 0.000 1.051 114 I CB 2.008 39.817 38.000 -0.318 0.000 1.234 114 I HN 0.660 nan 8.210 nan 0.000 0.425 115 R N 5.362 125.384 120.500 -0.798 0.000 2.132 115 R HA -0.175 4.165 4.340 0.000 0.000 0.233 115 R C 1.454 177.620 176.300 -0.224 0.000 1.125 115 R CA 2.379 58.222 56.100 -0.427 0.000 0.914 115 R CB -0.511 29.664 30.300 -0.208 0.000 0.845 115 R HN 0.629 nan 8.270 nan 0.000 0.431 116 L N 0.667 121.757 121.223 -0.222 0.000 2.261 116 L HA -0.073 4.268 4.340 0.000 0.000 0.216 116 L C 2.712 179.394 176.870 -0.313 0.000 1.114 116 L CA 1.738 56.446 54.840 -0.220 0.000 0.777 116 L CB -0.606 41.307 42.059 -0.244 0.000 0.910 116 L HN 0.229 nan 8.230 nan 0.000 0.440 117 R N -0.289 120.012 120.500 -0.333 0.000 2.090 117 R HA -0.036 4.304 4.340 0.000 0.000 0.228 117 R C 2.354 178.422 176.300 -0.385 0.000 1.110 117 R CA 1.116 56.969 56.100 -0.413 0.000 0.973 117 R CB -0.245 29.855 30.300 -0.332 0.000 0.869 117 R HN 0.424 nan 8.270 nan 0.000 0.440 118 A N 0.114 122.868 122.820 -0.109 0.000 1.930 118 A HA -0.080 4.240 4.320 0.000 0.000 0.217 118 A C 2.204 179.874 177.584 0.144 0.000 1.175 118 A CA 1.009 53.143 52.037 0.162 0.000 0.627 118 A CB -0.427 18.820 19.000 0.412 0.000 0.815 118 A HN 0.156 nan 8.150 nan 0.000 0.443 119 V N -0.469 119.493 119.914 0.080 0.000 2.295 119 V HA -0.270 3.850 4.120 0.000 0.000 0.246 119 V C 2.357 178.504 176.094 0.088 0.000 1.049 119 V CA 2.145 64.501 62.300 0.093 0.000 1.024 119 V CB -0.907 30.960 31.823 0.073 0.000 0.648 119 V HN 0.691 nan 8.190 nan 0.000 0.447 120 H N -1.202 117.793 119.070 -0.124 0.000 2.290 120 H HA -0.199 4.357 4.556 0.000 0.000 0.298 120 H C 2.455 177.667 175.328 -0.193 0.000 1.087 120 H CA 2.006 57.951 56.048 -0.172 0.000 1.291 120 H CB -0.018 29.597 29.762 -0.245 0.000 1.369 120 H HN 0.499 nan 8.280 nan 0.000 0.492 121 H N 0.243 119.273 119.070 -0.066 0.000 2.265 121 H HA -0.158 4.398 4.556 0.000 0.000 0.293 121 H C 2.510 177.617 175.328 -0.368 0.000 1.089 121 H CA 1.043 56.887 56.048 -0.339 0.000 1.244 121 H CB -0.576 29.208 29.762 0.036 0.000 1.355 121 H HN 0.192 nan 8.280 nan 0.000 0.485 122 L N 1.294 122.541 121.223 0.040 0.000 2.013 122 L HA -0.192 4.148 4.340 0.000 0.000 0.212 122 L C 1.993 178.836 176.870 -0.046 0.000 1.073 122 L CA 1.719 56.573 54.840 0.023 0.000 0.753 122 L CB -0.970 41.133 42.059 0.075 0.000 0.890 122 L HN 0.196 nan 8.230 nan 0.000 0.432 123 D N -0.632 119.722 120.400 -0.076 0.000 2.149 123 D HA -0.152 4.488 4.640 0.000 0.000 0.198 123 D C 1.458 177.661 176.300 -0.162 0.000 0.990 123 D CA 0.967 54.901 54.000 -0.110 0.000 0.839 123 D CB -0.271 40.443 40.800 -0.142 0.000 0.948 123 D HN 0.314 nan 8.370 nan 0.000 0.460 124 N N -0.198 118.330 118.700 -0.286 0.000 2.421 124 N HA 0.129 4.869 4.740 0.000 0.000 0.201 124 N C 1.081 176.457 175.510 -0.224 0.000 1.198 124 N CA 0.762 53.609 53.050 -0.338 0.000 0.838 124 N CB 0.452 38.565 38.487 -0.623 0.000 1.011 124 N HN 0.217 nan 8.380 nan 0.000 0.463 125 G N -0.346 108.391 108.800 -0.105 0.000 2.155 125 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 125 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 125 G C -0.178 174.837 174.900 0.191 0.000 0.983 125 G CA 0.033 45.158 45.100 0.042 0.000 0.676 125 G HN 0.248 nan 8.290 nan 0.000 0.528 126 Y N -0.280 120.028 120.300 0.012 0.000 2.299 126 Y HA 0.585 5.135 4.550 0.000 0.000 0.335 126 Y C 1.472 177.355 175.900 -0.028 0.000 1.287 126 Y CA -1.811 56.276 58.100 -0.023 0.000 1.424 126 Y CB 0.316 38.738 38.460 -0.063 0.000 1.326 126 Y HN 0.110 nan 8.280 nan 0.000 0.567 127 I N 2.395 123.039 120.570 0.122 0.000 2.331 127 I HA 0.303 4.473 4.170 0.000 0.000 0.292 127 I C -0.392 175.712 176.117 -0.022 0.000 0.998 127 I CA -0.870 60.450 61.300 0.034 0.000 1.267 127 I CB 1.311 39.314 38.000 0.005 0.000 1.386 127 I HN 0.276 nan 8.210 nan 0.000 0.476 128 V N 7.695 127.559 119.914 -0.084 0.000 2.459 128 V HA 0.606 4.726 4.120 0.000 0.000 0.295 128 V C -0.524 175.326 176.094 -0.408 0.000 1.029 128 V CA -0.341 61.815 62.300 -0.240 0.000 0.874 128 V CB 1.670 33.340 31.823 -0.254 0.000 0.985 128 V HN 0.563 nan 8.190 nan 0.000 0.438 129 I N 6.349 126.697 120.570 -0.371 0.000 2.433 129 I HA 0.483 4.653 4.170 0.000 0.000 0.292 129 I C -0.919 175.026 176.117 -0.286 0.000 1.001 129 I CA -0.343 60.789 61.300 -0.280 0.000 1.119 129 I CB 1.838 39.783 38.000 -0.091 0.000 1.289 129 I HN 0.555 nan 8.210 nan 0.000 0.438 130 F N 3.523 123.483 119.950 0.016 0.000 2.411 130 F HA 0.617 5.144 4.527 0.000 0.000 0.352 130 F C 0.856 176.645 175.800 -0.018 0.000 1.123 130 F CA -0.661 57.325 58.000 -0.023 0.000 1.044 130 F CB 1.902 40.850 39.000 -0.088 0.000 1.135 130 F HN 0.443 nan 8.300 nan 0.000 0.461 131 G N 0.385 109.294 108.800 0.181 0.000 2.473 131 G HA2 0.485 4.445 3.960 0.000 0.000 0.321 131 G HA3 0.485 4.445 3.960 0.000 0.000 0.321 131 G C 0.434 175.392 174.900 0.095 0.000 1.200 131 G CA -0.545 44.634 45.100 0.132 0.000 0.963 131 G HN 1.081 nan 8.290 nan 0.000 0.483 132 G N -0.730 108.128 108.800 0.097 0.000 2.160 132 G HA2 0.125 4.085 3.960 0.000 0.000 0.251 132 G HA3 0.125 4.085 3.960 0.000 0.000 0.251 132 G C 1.582 176.485 174.900 0.006 0.000 1.008 132 G CA 0.913 46.057 45.100 0.073 0.000 0.724 132 G HN 2.465 nan 8.290 nan 0.000 0.514 133 G N 0.305 109.102 108.800 -0.004 0.000 2.684 133 G HA2 -0.517 3.443 3.960 0.000 0.000 0.358 133 G HA3 -0.517 3.443 3.960 0.000 0.000 0.358 133 G C 1.159 175.990 174.900 -0.116 0.000 1.164 133 G CA 1.518 46.589 45.100 -0.049 0.000 0.935 133 G HN 1.330 nan 8.290 nan 0.000 0.574 134 N N 0.711 119.365 118.700 -0.076 0.000 2.332 134 N HA 0.270 5.010 4.740 0.000 0.000 0.190 134 N C 1.775 177.247 175.510 -0.065 0.000 1.117 134 N CA 1.219 54.222 53.050 -0.078 0.000 0.883 134 N CB 0.363 38.853 38.487 0.004 0.000 1.089 134 N HN 1.541 nan 8.380 nan 0.000 0.480 135 G N 0.735 109.504 108.800 -0.052 0.000 2.253 135 G HA2 -0.223 3.737 3.960 0.000 0.000 0.251 135 G HA3 -0.223 3.737 3.960 0.000 0.000 0.251 135 G C -0.105 174.761 174.900 -0.057 0.000 0.998 135 G CA 0.116 45.188 45.100 -0.046 0.000 0.621 135 G HN 0.326 nan 8.290 nan 0.000 0.524 136 Q N 1.172 120.935 119.800 -0.062 0.000 2.221 136 Q HA 0.602 4.942 4.340 0.000 0.000 0.242 136 Q C -2.085 173.814 176.000 -0.167 0.000 0.940 136 Q CA -1.545 54.196 55.803 -0.104 0.000 0.896 136 Q CB 1.552 30.249 28.738 -0.069 0.000 1.226 136 Q HN 0.415 nan 8.270 nan 0.000 0.463 137 P HA 0.370 nan 4.420 nan 0.000 0.287 137 P C -0.426 176.579 177.300 -0.491 0.000 1.296 137 P CA -0.626 62.130 63.100 -0.573 0.000 0.811 137 P CB 0.796 31.840 31.700 -1.094 0.000 1.211 138 F N -4.692 115.246 119.950 -0.020 0.000 2.890 138 F HA -0.215 4.312 4.527 0.000 0.000 0.346 138 F C 0.562 176.331 175.800 -0.051 0.000 0.660 138 F CA 0.004 57.982 58.000 -0.036 0.000 1.091 138 F CB -1.676 37.293 39.000 -0.052 0.000 1.535 138 F HN 0.033 nan 8.300 nan 0.000 0.314 139 V N -0.063 119.884 119.914 0.056 0.000 2.864 139 V HA 0.606 4.727 4.120 0.000 0.000 0.314 139 V C 0.468 176.586 176.094 0.040 0.000 1.073 139 V CA -0.193 62.125 62.300 0.029 0.000 0.956 139 V CB 2.391 34.209 31.823 -0.008 0.000 1.023 139 V HN 0.116 nan 8.190 nan 0.000 0.435 140 T N 2.233 116.820 114.554 0.055 0.000 2.884 140 T HA 0.205 4.555 4.350 0.000 0.000 0.277 140 T C 1.308 176.039 174.700 0.053 0.000 0.976 140 T CA 0.078 62.205 62.100 0.045 0.000 0.956 140 T CB 1.283 70.174 68.868 0.038 0.000 1.113 140 T HN 0.814 nan 8.240 nan 0.000 0.554 141 T N 1.537 116.108 114.554 0.028 0.000 2.803 141 T HA -0.137 4.213 4.350 0.000 0.000 0.269 141 T C 1.392 176.098 174.700 0.011 0.000 1.052 141 T CA 1.348 63.456 62.100 0.014 0.000 1.136 141 T CB -0.390 68.477 68.868 -0.003 0.000 0.864 141 T HN 0.533 nan 8.240 nan 0.000 0.467 142 D N 0.405 120.819 120.400 0.023 0.000 2.103 142 D HA -0.125 4.515 4.640 0.000 0.000 0.190 142 D C 1.696 178.000 176.300 0.005 0.000 0.997 142 D CA 1.247 55.255 54.000 0.014 0.000 0.833 142 D CB -0.714 40.107 40.800 0.035 0.000 0.961 142 D HN 0.441 nan 8.370 nan 0.000 0.447 143 Y N 1.788 122.065 120.300 -0.039 0.000 2.070 143 Y HA -0.141 4.409 4.550 0.000 0.000 0.280 143 Y C -0.889 174.966 175.900 -0.075 0.000 1.148 143 Y CA 1.851 59.922 58.100 -0.049 0.000 1.125 143 Y CB -1.227 37.212 38.460 -0.036 0.000 0.975 143 Y HN 0.027 nan 8.280 nan 0.000 0.492 144 P HA -0.175 nan 4.420 nan 0.000 0.219 144 P C 1.786 178.931 177.300 -0.257 0.000 1.146 144 P CA 2.368 65.367 63.100 -0.169 0.000 0.808 144 P CB -0.358 31.304 31.700 -0.063 0.000 0.779 145 S N -0.857 114.733 115.700 -0.183 0.000 2.414 145 S HA -0.087 4.383 4.470 0.000 0.000 0.227 145 S C 2.010 176.499 174.600 -0.185 0.000 1.022 145 S CA 1.092 59.203 58.200 -0.149 0.000 0.958 145 S CB -1.649 61.509 63.200 -0.070 0.000 0.797 145 S HN 0.110 nan 8.310 nan 0.000 0.493 146 V N 1.620 121.390 119.914 -0.239 0.000 2.548 146 V HA -0.104 4.016 4.120 0.000 0.000 0.249 146 V C 2.569 178.466 176.094 -0.330 0.000 1.055 146 V CA 2.077 64.229 62.300 -0.247 0.000 1.065 146 V CB -0.904 30.788 31.823 -0.217 0.000 0.681 146 V HN 0.719 nan 8.190 nan 0.000 0.462 147 Q N -0.026 119.493 119.800 -0.468 0.000 2.046 147 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 147 Q C 2.413 178.203 176.000 -0.349 0.000 0.975 147 Q CA 1.803 57.330 55.803 -0.460 0.000 0.836 147 Q CB -0.328 28.099 28.738 -0.518 0.000 0.896 147 Q HN 0.548 nan 8.270 nan 0.000 0.428 148 R N 0.327 120.605 120.500 -0.370 0.000 2.105 148 R HA -0.104 4.236 4.340 0.000 0.000 0.239 148 R C 2.288 178.450 176.300 -0.230 0.000 1.135 148 R CA 1.139 56.990 56.100 -0.414 0.000 0.967 148 R CB -0.796 29.075 30.300 -0.715 0.000 0.861 148 R HN 0.458 nan 8.270 nan 0.000 0.442 149 A N 1.654 124.373 122.820 -0.168 0.000 1.865 149 A HA -0.155 4.165 4.320 0.000 0.000 0.217 149 A C 2.321 179.854 177.584 -0.084 0.000 1.191 149 A CA 1.363 53.353 52.037 -0.078 0.000 0.623 149 A CB -0.589 18.369 19.000 -0.071 0.000 0.826 149 A HN 0.178 nan 8.150 nan 0.000 0.444 150 I N -0.534 119.949 120.570 -0.146 0.000 2.163 150 I HA -0.294 3.877 4.170 0.000 0.000 0.243 150 I C 2.504 178.544 176.117 -0.128 0.000 1.085 150 I CA 1.825 63.031 61.300 -0.157 0.000 1.347 150 I CB -0.558 37.250 38.000 -0.320 0.000 1.044 150 I HN 0.417 nan 8.210 nan 0.000 0.408 151 E N 0.067 120.177 120.200 -0.150 0.000 2.171 151 E HA -0.276 4.074 4.350 0.000 0.000 0.197 151 E C 1.920 178.512 176.600 -0.013 0.000 0.997 151 E CA 1.453 57.802 56.400 -0.084 0.000 0.810 151 E CB -0.073 29.581 29.700 -0.077 0.000 0.738 151 E HN 0.318 nan 8.360 nan 0.000 0.467 152 M N 0.191 119.794 119.600 0.005 0.000 2.495 152 M HA 0.071 4.551 4.480 0.000 0.000 0.237 152 M C -0.509 175.823 176.300 0.052 0.000 1.131 152 M CA 0.361 55.702 55.300 0.069 0.000 1.032 152 M CB 0.390 33.074 32.600 0.140 0.000 1.513 152 M HN -0.104 nan 8.290 nan 0.000 0.488 153 N N -0.400 118.315 118.700 0.025 0.000 2.783 153 N HA -0.138 4.602 4.740 0.000 0.000 0.247 153 N C -0.764 174.768 175.510 0.037 0.000 1.089 153 N CA 0.762 53.831 53.050 0.032 0.000 0.690 153 N CB -2.005 36.506 38.487 0.040 0.000 0.991 153 N HN 0.301 nan 8.380 nan 0.000 0.552 154 S N -0.075 115.640 115.700 0.025 0.000 2.585 154 S HA 0.117 4.587 4.470 0.000 0.000 0.273 154 S C 1.127 175.729 174.600 0.002 0.000 1.339 154 S CA -0.489 57.722 58.200 0.017 0.000 1.028 154 S CB 0.953 64.157 63.200 0.008 0.000 0.906 154 S HN 0.141 nan 8.310 nan 0.000 0.528 155 D N 0.599 120.986 120.400 -0.021 0.000 2.305 155 D HA 0.366 5.006 4.640 0.000 0.000 0.206 155 D C 0.365 176.525 176.300 -0.233 0.000 0.974 155 D CA 0.594 54.574 54.000 -0.033 0.000 0.871 155 D CB 0.305 41.156 40.800 0.085 0.000 0.947 155 D HN 0.567 nan 8.370 nan 0.000 0.516 156 A N -0.132 122.499 122.820 -0.315 0.000 2.608 156 A HA 0.561 4.881 4.320 0.000 0.000 0.292 156 A C -1.717 175.786 177.584 -0.135 0.000 1.066 156 A CA -0.651 51.180 52.037 -0.344 0.000 0.676 156 A CB 1.065 19.531 19.000 -0.890 0.000 1.277 156 A HN 0.041 nan 8.150 nan 0.000 0.413 157 I N 1.687 122.243 120.570 -0.023 0.000 2.382 157 I HA 0.534 4.704 4.170 0.000 0.000 0.286 157 I C -1.510 174.683 176.117 0.126 0.000 1.002 157 I CA -1.116 60.203 61.300 0.032 0.000 1.135 157 I CB 0.869 38.877 38.000 0.012 0.000 1.288 157 I HN 0.569 nan 8.210 nan 0.000 0.448 158 L N 8.348 129.672 121.223 0.169 0.000 2.255 158 L HA 0.360 4.700 4.340 0.000 0.000 0.289 158 L C 0.073 177.054 176.870 0.185 0.000 1.046 158 L CA -0.682 54.363 54.840 0.343 0.000 0.816 158 L CB 1.262 43.597 42.059 0.460 0.000 1.197 158 L HN 0.432 nan 8.230 nan 0.000 0.427 159 V N 3.008 122.955 119.914 0.054 0.000 2.284 159 V HA 0.631 4.751 4.120 0.000 0.000 0.260 159 V C 0.681 176.494 176.094 -0.469 0.000 1.084 159 V CA -0.469 61.748 62.300 -0.138 0.000 0.894 159 V CB 0.726 32.505 31.823 -0.075 0.000 1.119 159 V HN 0.794 nan 8.190 nan 0.000 0.484 160 A N 6.417 128.930 122.820 -0.511 0.000 2.492 160 A HA 0.619 4.939 4.320 0.000 0.000 0.254 160 A C 0.206 177.563 177.584 -0.379 0.000 1.091 160 A CA -0.100 51.530 52.037 -0.679 0.000 0.768 160 A CB 0.173 18.896 19.000 -0.462 0.000 1.028 160 A HN 0.793 nan 8.150 nan 0.000 0.498 161 K N 1.087 121.308 120.400 -0.298 0.000 2.221 161 K HA 0.453 4.773 4.320 0.000 0.000 0.243 161 K C -0.316 176.303 176.600 0.032 0.000 0.968 161 K CA -0.471 55.756 56.287 -0.099 0.000 0.846 161 K CB 1.621 34.085 32.500 -0.059 0.000 1.141 161 K HN 0.806 nan 8.250 nan 0.000 0.434 162 Q N -0.121 119.709 119.800 0.049 0.000 2.333 162 Q HA 0.597 4.937 4.340 0.000 0.000 0.265 162 Q C 0.491 176.535 176.000 0.073 0.000 0.989 162 Q CA -0.557 55.302 55.803 0.093 0.000 0.842 162 Q CB 1.464 30.254 28.738 0.086 0.000 1.262 162 Q HN 0.678 nan 8.270 nan 0.000 0.451 163 G N 1.577 110.430 108.800 0.088 0.000 2.579 163 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 163 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 163 G C -0.050 174.905 174.900 0.093 0.000 1.201 163 G CA 0.036 45.179 45.100 0.071 0.000 0.710 163 G HN 0.931 nan 8.290 nan 0.000 0.516 164 V N 2.183 122.164 119.914 0.112 0.000 2.385 164 V HA 0.626 4.746 4.120 0.000 0.000 0.269 164 V C 0.984 177.213 176.094 0.224 0.000 1.043 164 V CA 0.587 62.997 62.300 0.184 0.000 0.906 164 V CB 1.442 33.379 31.823 0.189 0.000 0.995 164 V HN 0.306 nan 8.190 nan 0.000 0.467 165 D N 4.703 125.270 120.400 0.277 0.000 2.371 165 D HA 0.239 4.879 4.640 0.000 0.000 0.234 165 D C 0.600 176.994 176.300 0.156 0.000 1.049 165 D CA 1.386 55.523 54.000 0.228 0.000 0.907 165 D CB 0.201 41.130 40.800 0.214 0.000 0.891 165 D HN 0.934 nan 8.370 nan 0.000 0.531 166 G N -1.586 107.275 108.800 0.101 0.000 2.399 166 G HA2 0.208 4.168 3.960 0.000 0.000 0.256 166 G HA3 0.208 4.168 3.960 0.000 0.000 0.256 166 G C -1.687 173.146 174.900 -0.112 0.000 1.236 166 G CA -0.375 44.692 45.100 -0.055 0.000 0.914 166 G HN -0.049 nan 8.290 nan 0.000 0.482 167 V N 1.269 121.072 119.914 -0.186 0.000 2.357 167 V HA 0.661 4.781 4.120 0.000 0.000 0.284 167 V C -0.822 175.245 176.094 -0.044 0.000 1.018 167 V CA -0.389 61.900 62.300 -0.018 0.000 0.841 167 V CB 0.640 32.495 31.823 0.053 0.000 0.991 167 V HN 0.475 nan 8.190 nan 0.000 0.437 168 F N 1.986 122.051 119.950 0.192 0.000 2.450 168 F HA 0.391 4.918 4.527 0.000 0.000 0.328 168 F C 1.914 177.816 175.800 0.171 0.000 1.068 168 F CA -0.293 57.774 58.000 0.112 0.000 1.007 168 F CB 1.374 40.396 39.000 0.037 0.000 1.251 168 F HN 0.599 nan 8.300 nan 0.000 0.492 169 T N -1.897 112.790 114.554 0.221 0.000 2.652 169 T HA -0.075 4.275 4.350 0.000 0.000 0.267 169 T C 0.475 175.297 174.700 0.203 0.000 1.039 169 T CA 1.287 63.493 62.100 0.176 0.000 1.153 169 T CB -0.516 68.366 68.868 0.023 0.000 0.863 169 T HN 0.514 nan 8.240 nan 0.000 0.428 170 S N 0.734 116.535 115.700 0.169 0.000 2.548 170 S HA 0.460 4.930 4.470 0.000 0.000 0.276 170 S C -1.677 172.974 174.600 0.086 0.000 1.129 170 S CA -1.212 57.068 58.200 0.133 0.000 0.931 170 S CB 1.728 64.991 63.200 0.106 0.000 1.068 170 S HN 0.147 nan 8.310 nan 0.000 0.480 171 D N 4.065 124.500 120.400 0.058 0.000 2.658 171 D HA 0.090 4.730 4.640 0.000 0.000 0.230 171 D C -1.328 174.837 176.300 -0.225 0.000 1.118 171 D CA -0.898 53.047 54.000 -0.093 0.000 0.848 171 D CB 0.569 41.279 40.800 -0.151 0.000 1.160 171 D HN 0.356 nan 8.370 nan 0.000 0.497 172 P HA -0.083 nan 4.420 nan 0.000 0.245 172 P C 1.125 178.263 177.300 -0.269 0.000 1.212 172 P CA 0.514 63.403 63.100 -0.352 0.000 0.774 172 P CB 0.467 31.796 31.700 -0.619 0.000 0.999 173 K N 0.931 121.126 120.400 -0.342 0.000 1.985 173 K HA -0.188 4.132 4.320 0.000 0.000 0.210 173 K C 1.999 178.545 176.600 -0.091 0.000 1.047 173 K CA 1.720 57.863 56.287 -0.240 0.000 0.932 173 K CB -0.996 31.293 32.500 -0.352 0.000 0.716 173 K HN 0.116 nan 8.250 nan 0.000 0.439 174 H N 0.488 119.528 119.070 -0.050 0.000 2.480 174 H HA 0.009 4.565 4.556 0.000 0.000 0.305 174 H C 1.005 176.306 175.328 -0.045 0.000 1.035 174 H CA 1.409 57.434 56.048 -0.037 0.000 1.221 174 H CB -1.387 28.361 29.762 -0.024 0.000 1.449 174 H HN 0.222 nan 8.280 nan 0.000 0.597 175 N N 2.598 121.366 118.700 0.113 0.000 2.893 175 N HA -0.093 4.647 4.740 0.000 0.000 0.214 175 N C 0.880 176.382 175.510 -0.014 0.000 1.753 175 N CA 0.252 53.326 53.050 0.039 0.000 0.970 175 N CB -0.591 37.925 38.487 0.049 0.000 1.373 175 N HN 0.338 nan 8.380 nan 0.000 0.519 176 K N -0.928 119.460 120.400 -0.020 0.000 2.907 176 K HA -0.284 4.036 4.320 0.000 0.000 0.196 176 K C 0.539 177.122 176.600 -0.029 0.000 0.956 176 K CA 1.957 58.226 56.287 -0.030 0.000 0.810 176 K CB -0.553 31.940 32.500 -0.012 0.000 1.364 176 K HN 0.463 nan 8.250 nan 0.000 0.534 177 S N -1.627 114.064 115.700 -0.015 0.000 2.422 177 S HA 0.651 5.121 4.470 0.000 0.000 0.226 177 S C -0.188 174.415 174.600 0.004 0.000 1.242 177 S CA -0.581 57.616 58.200 -0.005 0.000 1.231 177 S CB 1.098 64.298 63.200 0.001 0.000 1.067 177 S HN 0.306 nan 8.310 nan 0.000 0.462 178 A N 2.158 124.975 122.820 -0.004 0.000 2.286 178 A HA 0.727 5.047 4.320 0.000 0.000 0.286 178 A C 0.146 177.793 177.584 0.106 0.000 1.097 178 A CA -0.678 51.380 52.037 0.035 0.000 0.821 178 A CB 0.641 19.638 19.000 -0.005 0.000 1.076 178 A HN 0.612 nan 8.150 nan 0.000 0.490 179 K N 1.421 121.902 120.400 0.135 0.000 2.328 179 K HA 0.581 4.901 4.320 0.000 0.000 0.246 179 K C -0.981 175.657 176.600 0.064 0.000 0.955 179 K CA -0.635 55.722 56.287 0.117 0.000 0.817 179 K CB 2.076 34.547 32.500 -0.049 0.000 1.208 179 K HN 0.741 nan 8.250 nan 0.000 0.432 180 M N 2.358 121.907 119.600 -0.085 0.000 2.264 180 M HA 0.270 4.750 4.480 0.000 0.000 0.352 180 M C -1.368 174.736 176.300 -0.327 0.000 1.173 180 M CA -0.725 54.250 55.300 -0.542 0.000 1.075 180 M CB 0.668 32.798 32.600 -0.782 0.000 1.621 180 M HN 0.526 nan 8.290 nan 0.000 0.457 181 Y N 2.867 123.045 120.300 -0.203 0.000 2.359 181 Y HA 0.115 4.665 4.550 0.000 0.000 0.330 181 Y C 1.049 176.895 175.900 -0.091 0.000 1.143 181 Y CA -0.028 58.009 58.100 -0.106 0.000 1.318 181 Y CB 0.548 38.954 38.460 -0.089 0.000 1.234 181 Y HN 0.701 nan 8.280 nan 0.000 0.522 182 R N 1.797 122.352 120.500 0.092 0.000 2.080 182 R HA 0.122 4.463 4.340 0.000 0.000 0.222 182 R C -0.503 175.826 176.300 0.049 0.000 1.107 182 R CA 1.367 57.496 56.100 0.047 0.000 0.980 182 R CB 0.230 30.525 30.300 -0.009 0.000 0.879 182 R HN 0.582 nan 8.270 nan 0.000 0.439 183 K N -0.187 120.246 120.400 0.055 0.000 2.426 183 K HA 0.387 4.707 4.320 0.000 0.000 0.251 183 K C -1.822 174.758 176.600 -0.033 0.000 0.941 183 K CA -1.129 55.153 56.287 -0.008 0.000 0.808 183 K CB 2.081 34.555 32.500 -0.043 0.000 1.265 183 K HN -0.051 nan 8.250 nan 0.000 0.432 184 L N 2.386 123.512 121.223 -0.161 0.000 2.439 184 L HA 0.383 4.723 4.340 0.000 0.000 0.270 184 L C -1.046 175.645 176.870 -0.298 0.000 0.972 184 L CA -0.413 54.244 54.840 -0.305 0.000 0.836 184 L CB 1.595 43.416 42.059 -0.397 0.000 1.255 184 L HN 0.590 nan 8.230 nan 0.000 0.404 185 N N 2.447 120.992 118.700 -0.258 0.000 2.503 185 N HA 0.216 4.956 4.740 0.000 0.000 0.267 185 N C 0.287 175.685 175.510 -0.186 0.000 1.214 185 N CA 0.043 52.943 53.050 -0.250 0.000 0.959 185 N CB 0.787 39.197 38.487 -0.129 0.000 1.142 185 N HN 0.483 nan 8.380 nan 0.000 0.455 186 Y N 0.969 121.231 120.300 -0.063 0.000 2.079 186 Y HA -0.169 4.382 4.550 0.000 0.000 0.267 186 Y C 2.021 177.892 175.900 -0.048 0.000 1.104 186 Y CA 1.101 59.170 58.100 -0.052 0.000 1.086 186 Y CB -0.798 37.644 38.460 -0.029 0.000 0.989 186 Y HN 0.561 nan 8.280 nan 0.000 0.477 187 N N 0.496 119.300 118.700 0.174 0.000 2.202 187 N HA -0.226 4.514 4.740 0.000 0.000 0.197 187 N C 1.191 176.721 175.510 0.032 0.000 0.995 187 N CA 1.891 54.987 53.050 0.077 0.000 0.894 187 N CB -0.598 37.926 38.487 0.063 0.000 1.010 187 N HN 0.468 nan 8.380 nan 0.000 0.453 188 D N 0.141 120.543 120.400 0.003 0.000 2.123 188 D HA -0.063 4.577 4.640 0.000 0.000 0.200 188 D C 2.025 178.300 176.300 -0.041 0.000 0.976 188 D CA 0.307 54.290 54.000 -0.028 0.000 0.831 188 D CB -0.496 40.263 40.800 -0.069 0.000 0.974 188 D HN 0.066 nan 8.370 nan 0.000 0.469 189 V N 0.537 120.419 119.914 -0.053 0.000 2.407 189 V HA -0.173 3.947 4.120 0.000 0.000 0.248 189 V C 2.188 178.280 176.094 -0.003 0.000 1.055 189 V CA 1.820 64.090 62.300 -0.050 0.000 1.049 189 V CB -0.143 31.654 31.823 -0.043 0.000 0.662 189 V HN 0.141 nan 8.190 nan 0.000 0.455 190 V N -0.170 119.754 119.914 0.016 0.000 2.488 190 V HA -0.127 3.993 4.120 0.000 0.000 0.246 190 V C 2.587 178.692 176.094 0.017 0.000 1.046 190 V CA 2.184 64.496 62.300 0.020 0.000 1.053 190 V CB -0.540 31.298 31.823 0.024 0.000 0.679 190 V HN 0.598 nan 8.190 nan 0.000 0.458 191 R N 0.388 120.897 120.500 0.016 0.000 2.113 191 R HA -0.154 4.186 4.340 0.000 0.000 0.231 191 R C 2.168 178.481 176.300 0.021 0.000 1.129 191 R CA 2.423 58.533 56.100 0.017 0.000 0.915 191 R CB -0.463 29.847 30.300 0.016 0.000 0.837 191 R HN 0.688 nan 8.270 nan 0.000 0.430 192 Q N 1.513 121.327 119.800 0.023 0.000 2.344 192 Q HA -0.015 4.325 4.340 0.000 0.000 0.212 192 Q C -0.442 175.581 176.000 0.038 0.000 0.943 192 Q CA 0.150 55.976 55.803 0.037 0.000 0.955 192 Q CB -0.581 28.189 28.738 0.054 0.000 1.000 192 Q HN 0.315 nan 8.270 nan 0.000 0.488 193 N N 1.439 120.156 118.700 0.029 0.000 2.684 193 N HA -0.218 4.522 4.740 0.000 0.000 0.284 193 N C -1.329 174.204 175.510 0.038 0.000 1.067 193 N CA 0.378 53.445 53.050 0.029 0.000 0.791 193 N CB -1.011 37.492 38.487 0.027 0.000 0.934 193 N HN 0.401 nan 8.380 nan 0.000 0.566 194 I N 1.086 121.676 120.570 0.033 0.000 2.396 194 I HA 0.107 4.277 4.170 0.000 0.000 0.292 194 I C 0.503 176.645 176.117 0.041 0.000 0.999 194 I CA -0.472 60.855 61.300 0.045 0.000 1.310 194 I CB 1.292 39.309 38.000 0.028 0.000 1.404 194 I HN 0.380 nan 8.210 nan 0.000 0.496 195 Q N 5.352 125.184 119.800 0.053 0.000 2.560 195 Q HA 0.304 4.645 4.340 0.000 0.000 0.238 195 Q C 0.051 176.079 176.000 0.047 0.000 1.079 195 Q CA -0.238 55.592 55.803 0.044 0.000 0.866 195 Q CB 1.478 30.242 28.738 0.043 0.000 1.153 195 Q HN 0.586 nan 8.270 nan 0.000 0.530 196 V N 0.982 120.919 119.914 0.039 0.000 3.090 196 V HA 0.276 4.396 4.120 0.000 0.000 0.237 196 V C 0.192 176.300 176.094 0.023 0.000 1.209 196 V CA 0.503 62.824 62.300 0.036 0.000 1.209 196 V CB 0.684 32.526 31.823 0.032 0.000 0.971 196 V HN 0.714 nan 8.190 nan 0.000 0.477 197 M N -0.956 118.658 119.600 0.024 0.000 2.520 197 M HA 0.552 5.032 4.480 0.000 0.000 0.280 197 M C -1.840 174.480 176.300 0.032 0.000 1.232 197 M CA -0.634 54.680 55.300 0.023 0.000 0.892 197 M CB 2.243 34.855 32.600 0.020 0.000 1.728 197 M HN -0.029 nan 8.290 nan 0.000 0.475 198 D N 2.898 123.322 120.400 0.040 0.000 2.703 198 D HA -0.077 4.563 4.640 0.000 0.000 0.225 198 D C 0.709 177.039 176.300 0.051 0.000 1.119 198 D CA 0.876 54.906 54.000 0.050 0.000 0.845 198 D CB 0.978 41.828 40.800 0.083 0.000 1.182 198 D HN 0.722 nan 8.370 nan 0.000 0.493 199 Q N 2.081 121.904 119.800 0.038 0.000 2.061 199 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 199 Q C 2.004 178.034 176.000 0.050 0.000 0.984 199 Q CA 1.755 57.578 55.803 0.033 0.000 0.846 199 Q CB -0.115 28.634 28.738 0.018 0.000 0.902 199 Q HN 0.631 nan 8.270 nan 0.000 0.421 200 A N 1.028 123.884 122.820 0.060 0.000 1.940 200 A HA -0.175 4.145 4.320 0.000 0.000 0.219 200 A C 2.247 179.992 177.584 0.268 0.000 1.176 200 A CA 1.754 53.855 52.037 0.106 0.000 0.631 200 A CB -0.687 18.303 19.000 -0.017 0.000 0.814 200 A HN 0.422 nan 8.150 nan 0.000 0.446 201 A N -0.776 122.191 122.820 0.244 0.000 1.929 201 A HA 0.098 4.418 4.320 0.000 0.000 0.216 201 A C 2.121 179.723 177.584 0.030 0.000 1.176 201 A CA 1.207 53.334 52.037 0.151 0.000 0.628 201 A CB -0.437 18.620 19.000 0.094 0.000 0.816 201 A HN 0.449 nan 8.150 nan 0.000 0.444 202 L N -0.728 120.515 121.223 0.033 0.000 2.017 202 L HA -0.143 4.197 4.340 0.000 0.000 0.208 202 L C 2.358 179.170 176.870 -0.097 0.000 1.073 202 L CA 1.645 56.482 54.840 -0.005 0.000 0.745 202 L CB -0.643 41.435 42.059 0.031 0.000 0.894 202 L HN 0.303 nan 8.230 nan 0.000 0.432 203 L N -0.512 120.686 121.223 -0.042 0.000 2.046 203 L HA -0.230 4.110 4.340 0.000 0.000 0.208 203 L C 2.479 179.305 176.870 -0.074 0.000 1.077 203 L CA 1.405 56.207 54.840 -0.064 0.000 0.747 203 L CB -1.045 41.017 42.059 0.004 0.000 0.896 203 L HN 0.215 nan 8.230 nan 0.000 0.432 204 L N -0.943 120.280 121.223 -0.001 0.000 1.976 204 L HA -0.252 4.088 4.340 0.000 0.000 0.209 204 L C 2.535 179.398 176.870 -0.012 0.000 1.071 204 L CA 1.752 56.614 54.840 0.035 0.000 0.746 204 L CB -0.472 41.568 42.059 -0.031 0.000 0.890 204 L HN 0.316 nan 8.230 nan 0.000 0.432 205 A N -0.182 122.567 122.820 -0.118 0.000 1.940 205 A HA -0.272 4.048 4.320 0.000 0.000 0.219 205 A C 2.391 179.748 177.584 -0.378 0.000 1.176 205 A CA 1.850 53.796 52.037 -0.152 0.000 0.631 205 A CB -0.683 18.251 19.000 -0.111 0.000 0.814 205 A HN 0.467 nan 8.150 nan 0.000 0.446 206 R N -0.093 119.969 120.500 -0.731 0.000 2.092 206 R HA -0.139 4.201 4.340 0.000 0.000 0.231 206 R C 1.017 177.075 176.300 -0.403 0.000 1.119 206 R CA 1.917 57.317 56.100 -1.167 0.000 0.970 206 R CB -0.613 29.065 30.300 -1.037 0.000 0.864 206 R HN 0.427 nan 8.270 nan 0.000 0.440 207 D N -0.413 119.858 120.400 -0.216 0.000 2.144 207 D HA -0.139 4.501 4.640 0.000 0.000 0.200 207 D C 1.047 177.178 176.300 -0.283 0.000 0.978 207 D CA 1.254 55.151 54.000 -0.172 0.000 0.833 207 D CB -0.166 40.581 40.800 -0.089 0.000 0.961 207 D HN 0.339 nan 8.370 nan 0.000 0.470 208 Y N -0.141 120.098 120.300 -0.102 0.000 2.458 208 Y HA 0.176 4.726 4.550 0.000 0.000 0.256 208 Y C 0.784 176.668 175.900 -0.027 0.000 1.159 208 Y CA -0.244 57.822 58.100 -0.056 0.000 1.261 208 Y CB 0.329 38.754 38.460 -0.060 0.000 1.119 208 Y HN -0.161 nan 8.280 nan 0.000 0.524 209 N N 0.074 118.804 118.700 0.051 0.000 2.878 209 N HA -0.226 4.514 4.740 0.000 0.000 0.247 209 N C -0.251 175.356 175.510 0.162 0.000 1.021 209 N CA 0.384 53.508 53.050 0.124 0.000 0.873 209 N CB -1.108 37.440 38.487 0.100 0.000 1.128 209 N HN 0.264 nan 8.380 nan 0.000 0.571 210 L N 2.250 123.546 121.223 0.122 0.000 2.513 210 L HA 0.138 4.478 4.340 0.000 0.000 0.272 210 L C -1.805 175.163 176.870 0.163 0.000 1.187 210 L CA -0.285 54.614 54.840 0.098 0.000 0.895 210 L CB 0.552 42.632 42.059 0.034 0.000 1.147 210 L HN -0.061 nan 8.230 nan 0.000 0.483 211 P HA 0.344 nan 4.420 nan 0.000 0.286 211 P C -1.405 175.911 177.300 0.027 0.000 1.261 211 P CA -0.532 62.613 63.100 0.075 0.000 0.821 211 P CB 1.703 33.435 31.700 0.053 0.000 1.013 212 A N 2.342 125.151 122.820 -0.018 0.000 2.374 212 A HA 0.650 4.970 4.320 0.000 0.000 0.317 212 A C -0.869 176.645 177.584 -0.116 0.000 1.094 212 A CA -0.540 51.499 52.037 0.004 0.000 0.765 212 A CB 1.014 20.042 19.000 0.046 0.000 1.268 212 A HN 0.592 nan 8.150 nan 0.000 0.438 213 H N 1.106 120.262 119.070 0.143 0.000 2.589 213 H HA 0.451 5.007 4.556 0.000 0.000 0.335 213 H C -1.201 174.272 175.328 0.241 0.000 1.019 213 H CA -0.339 55.854 56.048 0.242 0.000 1.213 213 H CB 1.796 31.765 29.762 0.345 0.000 1.472 213 H HN 0.372 nan 8.280 nan 0.000 0.508 214 V N 6.185 126.248 119.914 0.247 0.000 2.398 214 V HA 0.382 4.502 4.120 0.000 0.000 0.286 214 V C -0.304 175.903 176.094 0.187 0.000 1.026 214 V CA -0.544 61.800 62.300 0.072 0.000 0.868 214 V CB 0.370 32.206 31.823 0.022 0.000 0.982 214 V HN 0.642 nan 8.190 nan 0.000 0.443 215 F N 1.793 121.827 119.950 0.139 0.000 2.779 215 F HA 0.580 5.107 4.527 0.000 0.000 0.316 215 F C -0.716 175.183 175.800 0.165 0.000 1.164 215 F CA -1.324 56.763 58.000 0.144 0.000 0.924 215 F CB 1.561 40.654 39.000 0.154 0.000 1.348 215 F HN 0.216 nan 8.300 nan 0.000 0.467 216 N N 1.628 120.609 118.700 0.469 0.000 2.448 216 N HA 0.129 4.869 4.740 0.000 0.000 0.250 216 N C 0.176 176.000 175.510 0.523 0.000 1.136 216 N CA -0.346 52.917 53.050 0.355 0.000 0.953 216 N CB 0.010 38.650 38.487 0.254 0.000 1.251 216 N HN 0.722 nan 8.380 nan 0.000 0.502 217 F N 2.526 122.647 119.950 0.285 0.000 2.234 217 F HA -0.099 4.428 4.527 0.000 0.000 0.299 217 F C 1.334 177.356 175.800 0.370 0.000 1.087 217 F CA 1.182 59.411 58.000 0.381 0.000 1.340 217 F CB 0.324 39.458 39.000 0.223 0.000 1.031 217 F HN 0.397 nan 8.300 nan 0.000 0.500 218 D N 0.231 120.836 120.400 0.342 0.000 2.351 218 D HA -0.107 4.533 4.640 0.000 0.000 0.216 218 D C 0.611 176.917 176.300 0.011 0.000 0.968 218 D CA 0.747 54.814 54.000 0.112 0.000 0.899 218 D CB -0.273 40.572 40.800 0.076 0.000 0.907 218 D HN 0.289 nan 8.370 nan 0.000 0.514 219 E N 1.296 121.561 120.200 0.110 0.000 2.081 219 E HA 0.190 4.540 4.350 0.000 0.000 0.276 219 E C -2.380 174.264 176.600 0.072 0.000 0.950 219 E CA -2.304 54.139 56.400 0.072 0.000 0.776 219 E CB 1.466 31.219 29.700 0.089 0.000 1.094 219 E HN 0.013 nan 8.360 nan 0.000 0.402 220 P HA -0.051 nan 4.420 nan 0.000 0.264 220 P C 0.871 178.168 177.300 -0.005 0.000 1.179 220 P CA 0.924 64.066 63.100 0.070 0.000 0.763 220 P CB 0.628 32.369 31.700 0.068 0.000 0.806 221 G N 1.663 110.431 108.800 -0.054 0.000 2.417 221 G HA2 -0.374 3.586 3.960 0.000 0.000 0.233 221 G HA3 -0.374 3.586 3.960 0.000 0.000 0.233 221 G C 1.114 175.952 174.900 -0.104 0.000 1.103 221 G CA 0.467 45.525 45.100 -0.070 0.000 0.647 221 G HN 0.577 nan 8.290 nan 0.000 0.512 222 V N 1.291 121.147 119.914 -0.097 0.000 2.453 222 V HA -0.119 4.001 4.120 0.000 0.000 0.252 222 V C 2.338 178.233 176.094 -0.333 0.000 1.068 222 V CA 3.244 65.451 62.300 -0.154 0.000 1.070 222 V CB -0.323 31.459 31.823 -0.068 0.000 0.664 222 V HN 0.658 nan 8.190 nan 0.000 0.461 223 M N -0.906 118.479 119.600 -0.357 0.000 2.394 223 M HA -0.054 4.426 4.480 0.000 0.000 0.264 223 M C 2.365 178.516 176.300 -0.248 0.000 1.073 223 M CA 1.489 56.530 55.300 -0.432 0.000 1.111 223 M CB -0.195 32.296 32.600 -0.181 0.000 1.401 223 M HN 0.338 nan 8.290 nan 0.000 0.448 224 R N -0.074 120.320 120.500 -0.177 0.000 2.080 224 R HA -0.015 4.325 4.340 0.000 0.000 0.222 224 R C 2.093 178.312 176.300 -0.135 0.000 1.107 224 R CA 0.898 56.925 56.100 -0.122 0.000 0.980 224 R CB -0.048 30.195 30.300 -0.094 0.000 0.879 224 R HN 0.403 nan 8.270 nan 0.000 0.439 225 R N 0.368 120.780 120.500 -0.146 0.000 2.083 225 R HA -0.141 4.199 4.340 0.000 0.000 0.237 225 R C 2.366 178.559 176.300 -0.178 0.000 1.137 225 R CA 1.634 57.652 56.100 -0.138 0.000 0.951 225 R CB -0.560 29.672 30.300 -0.113 0.000 0.851 225 R HN 0.255 nan 8.270 nan 0.000 0.434 226 I N 0.289 120.717 120.570 -0.236 0.000 2.163 226 I HA -0.351 3.819 4.170 0.000 0.000 0.243 226 I C 2.468 178.436 176.117 -0.249 0.000 1.085 226 I CA 1.183 62.310 61.300 -0.287 0.000 1.347 226 I CB -0.368 37.374 38.000 -0.429 0.000 1.044 226 I HN 0.237 nan 8.210 nan 0.000 0.408 227 C N 0.398 119.594 119.300 -0.173 0.000 2.446 227 C HA -0.028 4.432 4.460 0.000 0.000 0.279 227 C C 2.478 177.368 174.990 -0.167 0.000 1.366 227 C CA 0.299 59.258 59.018 -0.099 0.000 1.763 227 C CB -0.891 26.835 27.740 -0.023 0.000 1.929 227 C HN 0.451 nan 8.230 nan 0.000 0.509 228 L N 0.495 121.623 121.223 -0.158 0.000 2.610 228 L HA 0.138 4.478 4.340 0.000 0.000 0.232 228 L C 1.973 178.734 176.870 -0.182 0.000 1.149 228 L CA 1.099 55.852 54.840 -0.146 0.000 0.872 228 L CB -0.500 41.492 42.059 -0.111 0.000 0.992 228 L HN 0.593 nan 8.230 nan 0.000 0.447 229 G N -0.651 107.999 108.800 -0.250 0.000 2.195 229 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 229 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 229 G C 0.208 174.907 174.900 -0.335 0.000 0.990 229 G CA -0.309 44.617 45.100 -0.290 0.000 0.639 229 G HN 0.408 nan 8.290 nan 0.000 0.514 230 E N 0.495 120.543 120.200 -0.253 0.000 2.425 230 E HA 0.266 4.617 4.350 0.000 0.000 0.258 230 E C -0.363 176.061 176.600 -0.294 0.000 1.151 230 E CA -0.119 56.151 56.400 -0.217 0.000 0.958 230 E CB 0.316 29.952 29.700 -0.108 0.000 0.968 230 E HN 0.385 nan 8.360 nan 0.000 0.451 231 H N 0.902 119.984 119.070 0.018 0.000 2.643 231 H HA 0.288 4.844 4.556 0.000 0.000 0.259 231 H C -0.826 174.537 175.328 0.058 0.000 1.298 231 H CA -0.213 55.868 56.048 0.054 0.000 1.301 231 H CB 0.483 30.277 29.762 0.053 0.000 1.422 231 H HN 0.121 nan 8.280 nan 0.000 0.521 232 V N 1.791 121.791 119.914 0.144 0.000 2.823 232 V HA 0.775 4.895 4.120 0.000 0.000 0.312 232 V C 0.413 176.610 176.094 0.172 0.000 1.072 232 V CA 0.646 63.018 62.300 0.120 0.000 0.937 232 V CB 1.637 33.492 31.823 0.053 0.000 1.013 232 V HN 0.939 nan 8.190 nan 0.000 0.430 233 G N 4.472 113.375 108.800 0.172 0.000 2.645 233 G HA2 -0.148 3.812 3.960 0.000 0.000 0.239 233 G HA3 -0.148 3.812 3.960 0.000 0.000 0.239 233 G C -0.041 174.961 174.900 0.170 0.000 1.331 233 G CA 0.007 45.233 45.100 0.210 0.000 0.890 233 G HN 1.394 nan 8.290 nan 0.000 0.572 234 T N 0.568 115.223 114.554 0.167 0.000 2.855 234 T HA 0.615 4.965 4.350 0.000 0.000 0.281 234 T C -0.092 174.660 174.700 0.087 0.000 1.007 234 T CA -0.394 61.766 62.100 0.100 0.000 1.009 234 T CB 1.443 70.332 68.868 0.035 0.000 0.983 234 T HN 0.712 nan 8.240 nan 0.000 0.455 235 L N 4.759 125.984 121.223 0.003 0.000 2.316 235 L HA 0.560 4.900 4.340 0.000 0.000 0.280 235 L C -0.905 175.852 176.870 -0.190 0.000 1.006 235 L CA -0.795 53.936 54.840 -0.181 0.000 0.836 235 L CB 0.553 42.558 42.059 -0.091 0.000 1.221 235 L HN 0.631 nan 8.230 nan 0.000 0.418 236 I N 4.625 125.063 120.570 -0.220 0.000 2.312 236 I HA 0.293 4.463 4.170 0.000 0.000 0.291 236 I C -0.187 175.700 176.117 -0.384 0.000 1.031 236 I CA -0.097 61.057 61.300 -0.243 0.000 1.293 236 I CB 1.075 39.010 38.000 -0.108 0.000 1.403 236 I HN 0.698 nan 8.210 nan 0.000 0.484 237 N N 3.571 121.904 118.700 -0.613 0.000 3.229 237 N HA 0.255 4.995 4.740 0.000 0.000 0.315 237 N C -0.189 174.744 175.510 -0.961 0.000 1.520 237 N CA -0.628 52.047 53.050 -0.625 0.000 0.769 237 N CB 2.169 40.485 38.487 -0.284 0.000 1.766 237 N HN 0.507 nan 8.380 nan 0.000 0.618 238 D N -0.352 119.782 120.400 -0.445 0.000 2.431 238 D HA 0.143 4.783 4.640 0.000 0.000 0.213 238 D C -0.626 175.606 176.300 -0.115 0.000 1.130 238 D CA 0.084 53.957 54.000 -0.211 0.000 0.834 238 D CB 0.217 41.050 40.800 0.054 0.000 0.985 238 D HN 0.414 nan 8.370 nan 0.000 0.504 239 D N 0.307 120.629 120.400 -0.130 0.000 2.169 239 D HA 0.265 4.905 4.640 0.000 0.000 0.253 239 D C 0.041 176.292 176.300 -0.080 0.000 1.257 239 D CA 0.142 54.096 54.000 -0.076 0.000 0.976 239 D CB 0.523 41.281 40.800 -0.069 0.000 1.195 239 D HN 0.031 nan 8.370 nan 0.000 0.534 240 A N -0.464 122.322 122.820 -0.057 0.000 2.331 240 A HA 0.486 4.806 4.320 0.000 0.000 0.320 240 A C -0.216 177.346 177.584 -0.037 0.000 1.138 240 A CA -0.617 51.393 52.037 -0.046 0.000 0.790 240 A CB 0.752 19.737 19.000 -0.025 0.000 1.206 240 A HN 0.350 nan 8.150 nan 0.000 0.470 241 S N 1.519 117.200 115.700 -0.033 0.000 2.642 241 S HA 0.180 4.650 4.470 0.000 0.000 0.308 241 S C 0.231 174.865 174.600 0.055 0.000 1.255 241 S CA 0.220 58.425 58.200 0.008 0.000 1.057 241 S CB 0.068 63.289 63.200 0.035 0.000 0.785 241 S HN 0.642 nan 8.310 nan 0.000 0.500 242 L N 2.104 123.375 121.223 0.080 0.000 2.755 242 L HA 0.898 5.238 4.340 0.000 0.000 0.243 242 L C -0.914 176.013 176.870 0.095 0.000 1.579 242 L CA -0.783 54.088 54.840 0.053 0.000 1.669 242 L CB 0.819 42.872 42.059 -0.010 0.000 2.294 242 L HN 0.688 nan 8.230 nan 0.000 0.588 243 L N -0.713 120.524 121.223 0.023 0.000 2.902 243 L HA 0.340 4.680 4.340 0.000 0.000 0.261 243 L C -0.980 175.892 176.870 0.002 0.000 0.928 243 L CA -0.170 54.651 54.840 -0.032 0.000 1.024 243 L CB 1.268 43.275 42.059 -0.087 0.000 1.629 243 L HN 0.246 nan 8.230 nan 0.000 0.478 244 V N 4.317 124.237 119.914 0.011 0.000 3.388 244 V HA 0.123 4.243 4.120 0.000 0.000 0.301 244 V C 0.303 176.493 176.094 0.160 0.000 1.160 244 V CA 0.487 62.848 62.300 0.102 0.000 1.277 244 V CB 0.312 32.164 31.823 0.049 0.000 1.018 244 V HN 0.963 nan 8.190 nan 0.000 0.504 245 H N 0.000 119.063 119.070 -0.011 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 245 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496