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 3os4_1_B DATA FIRST_RESID 4 DATA SEQUENCE DASPILTSLL DTDAYKLHXQ QAVFHHYRHI TVAAEFRCRS DELLGVYADE DATA SEQUENCE IRHQVTLXGQ LALTSDEFIY LSSLPFFQDD YLHWLRDFRF KPEQVSVAVH DATA SEQUENCE DGKLDIRIAG LWCEVIXWEV PLLAVISEIV HRRRSTQVTT DQAVQQLRTK DATA SEQUENCE LEQFNALSAD IDITHFKLXD FGTRRRFSRE IQHTVVSTLK DEFPYLVGTS DATA SEQUENCE NYDLARTLAL APVGTQAHEW FQAHQQISPT LANSQRVALQ VWLDEYPNQL DATA SEQUENCE GIALTDCITX DAFLRDFDLA FANRYQGLRH DSGDPIEWGE KAIAHYEKLG DATA SEQUENCE IDPXKKVLVF SDNLDLEKAL FLYRHFYQRI KLVFGIGTRL TCDIPDVKPL DATA SEQUENCE NIVIKLVECN DKPVA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.319 176.300 0.031 0.000 2.045 4 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 4 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 5 A N 0.925 123.769 122.820 0.039 0.000 2.531 5 A HA 0.452 4.772 4.320 0.001 0.000 0.236 5 A C 0.856 178.552 177.584 0.186 0.000 1.062 5 A CA 0.374 52.486 52.037 0.124 0.000 0.760 5 A CB 0.304 19.392 19.000 0.146 0.000 0.995 5 A HN 0.024 nan 8.150 nan 0.000 0.501 6 S N 2.893 118.649 115.700 0.092 0.000 2.579 6 S HA 0.354 4.825 4.470 0.001 0.000 0.275 6 S C -2.185 172.434 174.600 0.031 0.000 1.345 6 S CA -0.548 57.687 58.200 0.057 0.000 1.031 6 S CB 0.017 63.236 63.200 0.031 0.000 0.892 6 S HN 0.701 nan 8.310 nan 0.000 0.529 7 P HA 0.198 nan 4.420 nan 0.000 0.271 7 P C 0.353 177.641 177.300 -0.019 0.000 1.220 7 P CA -0.057 63.022 63.100 -0.034 0.000 0.768 7 P CB 0.418 32.095 31.700 -0.038 0.000 0.848 8 I N 2.047 122.601 120.570 -0.025 0.000 2.353 8 I HA -0.114 4.056 4.170 0.001 0.000 0.248 8 I C 1.061 177.171 176.117 -0.013 0.000 1.119 8 I CA 1.080 62.371 61.300 -0.016 0.000 1.417 8 I CB -0.082 37.907 38.000 -0.020 0.000 1.078 8 I HN 0.232 nan 8.210 nan 0.000 0.421 9 L N 0.030 121.241 121.223 -0.021 0.000 2.317 9 L HA 0.289 4.630 4.340 0.001 0.000 0.281 9 L C 0.874 177.739 176.870 -0.008 0.000 1.024 9 L CA -0.183 54.651 54.840 -0.011 0.000 0.810 9 L CB 1.538 43.586 42.059 -0.018 0.000 1.240 9 L HN 0.070 nan 8.230 nan 0.000 0.427 10 T N -3.511 111.044 114.554 0.001 0.000 3.016 10 T HA 0.108 4.459 4.350 0.001 0.000 0.271 10 T C 0.408 175.113 174.700 0.009 0.000 0.968 10 T CA -0.226 61.874 62.100 0.000 0.000 0.891 10 T CB 0.494 69.358 68.868 -0.007 0.000 1.149 10 T HN 0.383 nan 8.240 nan 0.000 0.524 11 S N 0.500 116.212 115.700 0.020 0.000 2.521 11 S HA 0.564 5.035 4.470 0.001 0.000 0.295 11 S C 0.465 175.094 174.600 0.048 0.000 1.098 11 S CA -0.842 57.374 58.200 0.026 0.000 0.999 11 S CB 1.604 64.817 63.200 0.022 0.000 1.034 11 S HN 0.200 nan 8.310 nan 0.000 0.483 12 L N 5.155 126.403 121.223 0.042 0.000 2.265 12 L HA 0.208 4.548 4.340 0.001 0.000 0.215 12 L C 1.508 178.388 176.870 0.018 0.000 1.117 12 L CA 1.656 56.523 54.840 0.046 0.000 0.782 12 L CB -0.325 41.723 42.059 -0.019 0.000 0.914 12 L HN 0.827 nan 8.230 nan 0.000 0.441 13 L N -1.061 120.175 121.223 0.023 0.000 2.599 13 L HA 0.035 4.376 4.340 0.001 0.000 0.230 13 L C 0.394 177.332 176.870 0.113 0.000 1.141 13 L CA 0.020 54.899 54.840 0.065 0.000 0.877 13 L CB -0.436 41.667 42.059 0.073 0.000 1.009 13 L HN 0.154 nan 8.230 nan 0.000 0.447 14 D N 1.200 121.649 120.400 0.082 0.000 2.545 14 D HA 0.112 4.753 4.640 0.001 0.000 0.227 14 D C 0.040 176.388 176.300 0.079 0.000 1.150 14 D CA 0.490 54.539 54.000 0.081 0.000 1.046 14 D CB 0.146 40.982 40.800 0.060 0.000 1.098 14 D HN -0.009 nan 8.370 nan 0.000 0.502 15 T N 1.033 115.639 114.554 0.086 0.000 2.700 15 T HA 0.174 4.525 4.350 0.001 0.000 0.307 15 T C -1.669 173.049 174.700 0.030 0.000 1.580 15 T CA -0.826 61.306 62.100 0.054 0.000 0.992 15 T CB 0.902 69.793 68.868 0.039 0.000 1.577 15 T HN -0.090 nan 8.240 nan 0.000 0.496 16 D N 1.282 121.650 120.400 -0.053 0.000 2.256 16 D HA 0.542 5.183 4.640 0.001 0.000 0.250 16 D C 1.123 177.295 176.300 -0.214 0.000 1.093 16 D CA 0.224 54.160 54.000 -0.105 0.000 0.882 16 D CB 1.664 42.428 40.800 -0.058 0.000 1.185 16 D HN 0.662 nan 8.370 nan 0.000 0.437 17 A N 2.863 125.515 122.820 -0.280 0.000 1.978 17 A HA -0.250 4.071 4.320 0.001 0.000 0.220 17 A C 1.822 179.051 177.584 -0.591 0.000 1.170 17 A CA 1.408 53.137 52.037 -0.514 0.000 0.636 17 A CB -1.026 17.446 19.000 -0.879 0.000 0.810 17 A HN 0.775 nan 8.150 nan 0.000 0.448 18 Y N -0.996 119.077 120.300 -0.377 0.000 2.403 18 Y HA -0.050 4.500 4.550 0.001 0.000 0.291 18 Y C 1.823 177.670 175.900 -0.089 0.000 1.143 18 Y CA 1.301 59.265 58.100 -0.228 0.000 1.257 18 Y CB -0.217 38.130 38.460 -0.190 0.000 0.984 18 Y HN 0.006 nan 8.280 nan 0.000 0.550 19 K N 0.731 120.677 120.400 -0.756 0.000 2.057 19 K HA -0.060 4.261 4.320 0.001 0.000 0.206 19 K C 1.837 178.343 176.600 -0.157 0.000 1.050 19 K CA 1.165 57.158 56.287 -0.490 0.000 0.935 19 K CB -0.469 31.762 32.500 -0.448 0.000 0.715 19 K HN 0.418 nan 8.250 nan 0.000 0.439 20 L N -0.114 121.058 121.223 -0.086 0.000 2.131 20 L HA -0.059 4.282 4.340 0.001 0.000 0.206 20 L C 1.311 178.321 176.870 0.233 0.000 1.087 20 L CA 1.057 55.958 54.840 0.102 0.000 0.767 20 L CB -0.594 41.594 42.059 0.216 0.000 0.917 20 L HN 0.238 nan 8.230 nan 0.000 0.441 24 Q N 0.617 120.182 119.800 -0.391 0.000 2.084 24 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 24 Q C 1.709 177.526 176.000 -0.306 0.000 0.978 24 Q CA 1.792 57.141 55.803 -0.756 0.000 0.844 24 Q CB -0.029 28.111 28.738 -0.997 0.000 0.898 24 Q HN 0.435 nan 8.270 nan 0.000 0.426 25 A N 0.020 122.746 122.820 -0.156 0.000 1.902 25 A HA -0.137 4.184 4.320 0.001 0.000 0.217 25 A C 2.195 179.897 177.584 0.197 0.000 1.181 25 A CA 1.583 53.624 52.037 0.007 0.000 0.623 25 A CB -0.703 18.198 19.000 -0.165 0.000 0.818 25 A HN 0.315 nan 8.150 nan 0.000 0.443 26 V N -1.201 118.753 119.914 0.067 0.000 2.358 26 V HA -0.221 3.899 4.120 0.001 0.000 0.246 26 V C 2.274 178.362 176.094 -0.009 0.000 1.047 26 V CA 1.983 64.290 62.300 0.012 0.000 1.035 26 V CB -0.996 30.554 31.823 -0.455 0.000 0.658 26 V HN 0.652 nan 8.190 nan 0.000 0.452 27 F N 1.088 120.868 119.950 -0.284 0.000 2.126 27 F HA -0.237 4.291 4.527 0.001 0.000 0.299 27 F C 2.291 177.871 175.800 -0.367 0.000 1.096 27 F CA 2.264 59.988 58.000 -0.460 0.000 1.255 27 F CB -0.435 38.184 39.000 -0.636 0.000 0.997 27 F HN 0.293 nan 8.300 nan 0.000 0.479 28 H N -2.641 116.278 119.070 -0.251 0.000 2.470 28 H HA 0.008 4.565 4.556 0.001 0.000 0.289 28 H C 1.447 176.419 175.328 -0.593 0.000 1.033 28 H CA 1.353 57.119 56.048 -0.470 0.000 1.331 28 H CB 0.042 29.574 29.762 -0.383 0.000 1.414 28 H HN 0.376 nan 8.280 nan 0.000 0.545 29 H N -2.045 116.885 119.070 -0.233 0.000 2.927 29 H HA 0.085 4.641 4.556 0.001 0.000 0.255 29 H C -0.171 174.772 175.328 -0.642 0.000 0.974 29 H CA 0.444 56.190 56.048 -0.503 0.000 1.199 29 H CB 1.116 30.425 29.762 -0.754 0.000 1.447 29 H HN 0.308 nan 8.280 nan 0.000 0.467 30 Y N 0.485 120.871 120.300 0.144 0.000 2.614 30 Y HA 0.242 4.792 4.550 0.001 0.000 0.296 30 Y C 1.593 177.533 175.900 0.066 0.000 0.942 30 Y CA -0.660 57.532 58.100 0.153 0.000 1.111 30 Y CB 0.222 38.849 38.460 0.279 0.000 1.182 30 Y HN -0.119 nan 8.280 nan 0.000 0.624 31 R N -0.010 120.479 120.500 -0.018 0.000 2.200 31 R HA -0.078 4.263 4.340 0.001 0.000 0.234 31 R C 0.780 176.871 176.300 -0.348 0.000 1.127 31 R CA 1.817 57.745 56.100 -0.287 0.000 0.989 31 R CB -0.134 29.823 30.300 -0.572 0.000 0.869 31 R HN 0.444 nan 8.270 nan 0.000 0.459 32 H N -1.211 117.940 119.070 0.136 0.000 2.784 32 H HA 0.173 4.730 4.556 0.001 0.000 0.273 32 H C -0.140 175.288 175.328 0.167 0.000 1.112 32 H CA -0.497 55.633 56.048 0.136 0.000 1.162 32 H CB 0.556 30.373 29.762 0.090 0.000 1.586 32 H HN 0.022 nan 8.280 nan 0.000 0.548 33 I N 3.340 124.088 120.570 0.296 0.000 2.529 33 I HA -0.019 4.151 4.170 0.001 0.000 0.284 33 I C 1.365 177.626 176.117 0.241 0.000 1.082 33 I CA 0.262 61.710 61.300 0.247 0.000 1.406 33 I CB 0.914 39.079 38.000 0.275 0.000 1.405 33 I HN 0.105 nan 8.210 nan 0.000 0.548 34 T N 4.244 118.885 114.554 0.145 0.000 2.944 34 T HA 0.811 5.162 4.350 0.001 0.000 0.284 34 T C -0.140 174.585 174.700 0.042 0.000 1.010 34 T CA -0.636 61.544 62.100 0.134 0.000 1.025 34 T CB 2.013 70.944 68.868 0.104 0.000 1.079 34 T HN 0.501 nan 8.240 nan 0.000 0.516 35 V N -2.595 117.355 119.914 0.061 0.000 3.181 35 V HA 1.002 5.122 4.120 0.001 0.000 0.308 35 V C -0.734 175.380 176.094 0.033 0.000 1.214 35 V CA -1.381 60.902 62.300 -0.029 0.000 1.053 35 V CB 1.204 32.951 31.823 -0.127 0.000 1.069 35 V HN 1.499 nan 8.190 nan 0.000 0.441 36 A N 0.822 123.645 122.820 0.005 0.000 2.435 36 A HA 1.080 5.400 4.320 0.001 0.000 0.304 36 A C -0.268 177.336 177.584 0.033 0.000 1.064 36 A CA -0.239 51.817 52.037 0.031 0.000 0.727 36 A CB 1.680 20.689 19.000 0.016 0.000 1.284 36 A HN 2.547 nan 8.150 nan 0.000 0.415 37 A N 1.332 124.187 122.820 0.058 0.000 2.498 37 A HA 0.840 5.160 4.320 0.001 0.000 0.298 37 A C -0.813 176.812 177.584 0.068 0.000 1.075 37 A CA -0.498 51.583 52.037 0.073 0.000 0.714 37 A CB 1.337 20.414 19.000 0.128 0.000 1.299 37 A HN 0.781 nan 8.150 nan 0.000 0.407 38 E N 0.134 120.379 120.200 0.075 0.000 2.340 38 E HA 0.408 4.758 4.350 0.001 0.000 0.273 38 E C -1.575 175.105 176.600 0.133 0.000 0.891 38 E CA -0.588 55.869 56.400 0.094 0.000 0.757 38 E CB 2.575 32.314 29.700 0.066 0.000 1.231 38 E HN 0.564 nan 8.360 nan 0.000 0.439 39 F N 2.744 122.705 119.950 0.018 0.000 2.429 39 F HA 0.315 4.842 4.527 0.000 0.000 0.348 39 F C -0.290 175.526 175.800 0.027 0.000 1.109 39 F CA -0.071 57.944 58.000 0.026 0.000 1.232 39 F CB 0.533 39.544 39.000 0.018 0.000 1.157 39 F HN 0.193 nan 8.300 nan 0.000 0.564 40 R N 5.029 125.089 120.500 -0.735 0.000 2.575 40 R HA 0.317 4.658 4.340 0.001 0.000 0.293 40 R C -1.549 174.236 176.300 -0.859 0.000 0.983 40 R CA -0.724 55.045 56.100 -0.552 0.000 0.887 40 R CB 1.104 31.248 30.300 -0.259 0.000 1.184 40 R HN 0.821 nan 8.270 nan 0.000 0.445 41 C N 3.818 122.850 119.300 -0.446 0.000 2.295 41 C HA 0.427 4.887 4.460 0.001 0.000 0.331 41 C C 1.134 176.053 174.990 -0.118 0.000 1.280 41 C CA -0.499 58.383 59.018 -0.226 0.000 1.746 41 C CB 0.069 27.845 27.740 0.060 0.000 2.328 41 C HN 0.741 nan 8.230 nan 0.000 0.521 42 R N 3.498 123.936 120.500 -0.103 0.000 2.427 42 R HA 0.134 4.475 4.340 0.001 0.000 0.262 42 R C 0.895 177.177 176.300 -0.031 0.000 0.943 42 R CA 0.125 56.185 56.100 -0.067 0.000 1.081 42 R CB 0.120 30.376 30.300 -0.072 0.000 1.166 42 R HN 0.828 nan 8.270 nan 0.000 0.534 43 S N -0.737 114.954 115.700 -0.016 0.000 2.721 43 S HA 0.205 4.675 4.470 0.001 0.000 0.296 43 S C 0.500 175.103 174.600 0.006 0.000 1.093 43 S CA -0.561 57.639 58.200 0.000 0.000 0.959 43 S CB 1.608 64.815 63.200 0.011 0.000 1.301 43 S HN -0.086 nan 8.310 nan 0.000 0.550 44 D N 0.649 121.055 120.400 0.011 0.000 2.367 44 D HA 0.124 4.764 4.640 0.001 0.000 0.207 44 D C 0.272 176.581 176.300 0.015 0.000 1.034 44 D CA -0.026 53.979 54.000 0.009 0.000 0.861 44 D CB -0.036 40.769 40.800 0.008 0.000 0.943 44 D HN 0.660 nan 8.370 nan 0.000 0.515 45 E N 0.854 121.071 120.200 0.028 0.000 2.392 45 E HA 0.027 4.378 4.350 0.001 0.000 0.264 45 E C -0.320 176.308 176.600 0.047 0.000 1.024 45 E CA -0.021 56.404 56.400 0.041 0.000 0.903 45 E CB 1.159 30.894 29.700 0.058 0.000 0.963 45 E HN 0.196 nan 8.360 nan 0.000 0.432 46 L N 4.094 125.336 121.223 0.031 0.000 2.257 46 L HA 0.192 4.532 4.340 0.001 0.000 0.290 46 L C 0.851 177.731 176.870 0.016 0.000 1.044 46 L CA -0.453 54.392 54.840 0.007 0.000 0.810 46 L CB 0.697 42.732 42.059 -0.039 0.000 1.193 46 L HN 0.590 nan 8.230 nan 0.000 0.425 47 L N 2.790 124.048 121.223 0.059 0.000 2.640 47 L HA 0.170 4.510 4.340 0.001 0.000 0.230 47 L C 2.181 179.035 176.870 -0.026 0.000 1.123 47 L CA 0.132 55.050 54.840 0.129 0.000 0.900 47 L CB 0.086 42.284 42.059 0.232 0.000 1.146 47 L HN 0.848 nan 8.230 nan 0.000 0.484 48 G N 1.041 109.785 108.800 -0.093 0.000 2.462 48 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 48 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 48 G C 1.566 176.352 174.900 -0.190 0.000 1.121 48 G CA 1.258 46.288 45.100 -0.116 0.000 0.758 48 G HN 0.338 nan 8.290 nan 0.000 0.559 49 V N -2.357 117.343 119.914 -0.357 0.000 2.720 49 V HA -0.100 4.021 4.120 0.001 0.000 0.256 49 V C 2.083 177.906 176.094 -0.451 0.000 1.082 49 V CA 1.094 63.123 62.300 -0.452 0.000 1.101 49 V CB -1.035 30.427 31.823 -0.601 0.000 0.693 49 V HN 0.378 nan 8.190 nan 0.000 0.479 50 Y N 0.818 121.085 120.300 -0.055 0.000 2.466 50 Y HA 0.657 5.207 4.550 0.000 0.000 0.272 50 Y C 2.446 178.304 175.900 -0.071 0.000 1.169 50 Y CA -0.281 57.783 58.100 -0.061 0.000 1.285 50 Y CB -0.922 37.495 38.460 -0.072 0.000 1.078 50 Y HN 0.241 nan 8.280 nan 0.000 0.523 51 A N 0.473 123.293 122.820 0.000 0.000 1.892 51 A HA -0.234 4.086 4.320 0.001 0.000 0.218 51 A C 2.008 179.589 177.584 -0.005 0.000 1.188 51 A CA 2.274 54.296 52.037 -0.025 0.000 0.631 51 A CB -0.618 18.353 19.000 -0.048 0.000 0.822 51 A HN 0.318 nan 8.150 nan 0.000 0.447 52 D N -0.835 119.565 120.400 0.001 0.000 2.123 52 D HA -0.159 4.482 4.640 0.001 0.000 0.196 52 D C 1.940 178.268 176.300 0.048 0.000 0.992 52 D CA 1.768 55.775 54.000 0.012 0.000 0.833 52 D CB -0.276 40.522 40.800 -0.004 0.000 0.954 52 D HN 0.571 nan 8.370 nan 0.000 0.455 53 E N 0.662 120.900 120.200 0.064 0.000 2.072 53 E HA -0.061 4.290 4.350 0.001 0.000 0.190 53 E C 2.222 178.872 176.600 0.083 0.000 0.982 53 E CA 0.448 56.905 56.400 0.095 0.000 0.803 53 E CB -0.340 29.413 29.700 0.088 0.000 0.755 53 E HN 0.282 nan 8.360 nan 0.000 0.453 54 I N 0.409 121.001 120.570 0.037 0.000 2.118 54 I HA -0.349 3.821 4.170 0.001 0.000 0.241 54 I C 2.544 178.655 176.117 -0.011 0.000 1.070 54 I CA 1.498 62.791 61.300 -0.012 0.000 1.327 54 I CB -0.326 37.637 38.000 -0.062 0.000 1.034 54 I HN 0.092 nan 8.210 nan 0.000 0.405 55 R N -0.424 120.077 120.500 0.001 0.000 2.096 55 R HA -0.269 4.072 4.340 0.001 0.000 0.240 55 R C 2.417 178.746 176.300 0.049 0.000 1.139 55 R CA 2.081 58.184 56.100 0.005 0.000 0.952 55 R CB -0.808 29.500 30.300 0.013 0.000 0.854 55 R HN 0.443 nan 8.270 nan 0.000 0.436 56 H N 0.954 120.016 119.070 -0.014 0.000 2.352 56 H HA -0.086 4.470 4.556 0.001 0.000 0.299 56 H C 2.054 177.382 175.328 0.001 0.000 1.097 56 H CA 1.667 57.713 56.048 -0.004 0.000 1.311 56 H CB 0.054 29.814 29.762 -0.004 0.000 1.377 56 H HN 0.101 nan 8.280 nan 0.000 0.504 57 Q N -0.058 119.671 119.800 -0.120 0.000 2.119 57 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 57 Q C 2.697 178.638 176.000 -0.097 0.000 0.972 57 Q CA 1.218 56.923 55.803 -0.162 0.000 0.847 57 Q CB -0.460 28.235 28.738 -0.072 0.000 0.903 57 Q HN 0.419 nan 8.270 nan 0.000 0.433 58 V N 1.013 120.905 119.914 -0.036 0.000 2.332 58 V HA -0.262 3.858 4.120 0.001 0.000 0.248 58 V C 2.285 178.416 176.094 0.061 0.000 1.055 58 V CA 2.170 64.495 62.300 0.042 0.000 1.038 58 V CB -0.966 30.838 31.823 -0.031 0.000 0.651 58 V HN 0.383 nan 8.190 nan 0.000 0.450 59 T N 0.159 114.710 114.554 -0.005 0.000 2.708 59 T HA -0.042 4.309 4.350 0.001 0.000 0.266 59 T C 1.011 175.692 174.700 -0.033 0.000 1.037 59 T CA 0.893 62.994 62.100 0.002 0.000 1.146 59 T CB -0.253 68.616 68.868 0.001 0.000 0.865 59 T HN 0.201 nan 8.240 nan 0.000 0.435 63 Q N 0.516 120.326 119.800 0.018 0.000 2.392 63 Q HA 0.330 4.671 4.340 0.001 0.000 0.203 63 Q C 1.051 177.054 176.000 0.006 0.000 0.917 63 Q CA 0.022 55.824 55.803 -0.002 0.000 0.939 63 Q CB 0.550 29.281 28.738 -0.011 0.000 1.063 63 Q HN 0.476 nan 8.270 nan 0.000 0.516 64 L N 1.295 122.547 121.223 0.049 0.000 2.490 64 L HA 0.217 4.558 4.340 0.001 0.000 0.274 64 L C 0.053 176.936 176.870 0.021 0.000 1.201 64 L CA -0.210 54.670 54.840 0.066 0.000 0.869 64 L CB 0.378 42.542 42.059 0.174 0.000 1.123 64 L HN -0.041 nan 8.230 nan 0.000 0.484 65 A N 3.971 126.787 122.820 -0.007 0.000 2.488 65 A HA 0.502 4.823 4.320 0.001 0.000 0.295 65 A C -1.011 176.544 177.584 -0.048 0.000 1.045 65 A CA -0.698 51.309 52.037 -0.048 0.000 0.703 65 A CB 1.299 20.258 19.000 -0.069 0.000 1.271 65 A HN 0.519 nan 8.150 nan 0.000 0.400 66 L N 2.774 123.955 121.223 -0.069 0.000 2.584 66 L HA 0.301 4.642 4.340 0.001 0.000 0.272 66 L C 1.278 178.125 176.870 -0.037 0.000 1.195 66 L CA 1.247 56.053 54.840 -0.057 0.000 0.920 66 L CB 0.210 42.224 42.059 -0.075 0.000 1.173 66 L HN 0.924 nan 8.230 nan 0.000 0.489 67 T N 0.564 115.110 114.554 -0.013 0.000 2.816 67 T HA 0.177 4.528 4.350 0.001 0.000 0.282 67 T C 1.196 175.910 174.700 0.023 0.000 0.993 67 T CA 0.017 62.112 62.100 -0.008 0.000 0.994 67 T CB 1.185 70.052 68.868 -0.002 0.000 1.025 67 T HN 0.629 nan 8.240 nan 0.000 0.529 68 S N 0.218 115.921 115.700 0.005 0.000 2.356 68 S HA -0.149 4.322 4.470 0.001 0.000 0.223 68 S C 1.569 176.230 174.600 0.101 0.000 1.032 68 S CA 1.705 59.922 58.200 0.029 0.000 1.005 68 S CB -1.054 62.140 63.200 -0.011 0.000 0.867 68 S HN 0.764 nan 8.310 nan 0.000 0.449 69 D N 1.079 121.520 120.400 0.069 0.000 2.149 69 D HA -0.100 4.541 4.640 0.001 0.000 0.198 69 D C 2.037 178.409 176.300 0.120 0.000 0.990 69 D CA 1.307 55.357 54.000 0.084 0.000 0.839 69 D CB -0.419 40.407 40.800 0.044 0.000 0.948 69 D HN 0.651 nan 8.370 nan 0.000 0.460 70 E N -0.536 119.723 120.200 0.098 0.000 2.072 70 E HA -0.126 4.224 4.350 0.001 0.000 0.191 70 E C 1.902 178.574 176.600 0.119 0.000 0.985 70 E CA 0.327 56.790 56.400 0.106 0.000 0.801 70 E CB -0.181 29.542 29.700 0.038 0.000 0.750 70 E HN 0.241 nan 8.360 nan 0.000 0.452 71 F N 1.622 121.550 119.950 -0.036 0.000 2.102 71 F HA -0.226 4.302 4.527 0.001 0.000 0.298 71 F C 1.961 177.742 175.800 -0.032 0.000 1.105 71 F CA 1.151 59.105 58.000 -0.078 0.000 1.239 71 F CB -0.014 38.930 39.000 -0.093 0.000 0.991 71 F HN -0.067 nan 8.300 nan 0.000 0.474 72 I N -0.005 120.719 120.570 0.257 0.000 2.163 72 I HA -0.313 3.857 4.170 0.001 0.000 0.243 72 I C 2.368 178.516 176.117 0.051 0.000 1.085 72 I CA 1.654 63.047 61.300 0.155 0.000 1.347 72 I CB -1.794 36.314 38.000 0.180 0.000 1.044 72 I HN 0.311 nan 8.210 nan 0.000 0.408 73 Y N 1.942 122.234 120.300 -0.012 0.000 2.097 73 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 73 Y C 2.512 178.394 175.900 -0.030 0.000 1.152 73 Y CA 1.746 59.844 58.100 -0.004 0.000 1.136 73 Y CB -0.601 37.871 38.460 0.020 0.000 0.975 73 Y HN 0.036 nan 8.280 nan 0.000 0.498 74 L N 0.036 121.090 121.223 -0.282 0.000 2.083 74 L HA -0.220 4.121 4.340 0.001 0.000 0.209 74 L C 2.710 179.444 176.870 -0.226 0.000 1.083 74 L CA 1.673 56.295 54.840 -0.363 0.000 0.752 74 L CB -0.955 40.787 42.059 -0.528 0.000 0.899 74 L HN 0.422 nan 8.230 nan 0.000 0.433 75 S N -0.957 114.545 115.700 -0.330 0.000 2.474 75 S HA -0.123 4.347 4.470 0.001 0.000 0.235 75 S C 1.991 176.513 174.600 -0.130 0.000 0.997 75 S CA 0.910 58.965 58.200 -0.242 0.000 0.949 75 S CB -0.381 62.630 63.200 -0.316 0.000 0.766 75 S HN 0.528 nan 8.310 nan 0.000 0.517 76 S N 0.175 115.782 115.700 -0.154 0.000 2.527 76 S HA 0.282 4.753 4.470 0.001 0.000 0.222 76 S C 0.368 174.859 174.600 -0.182 0.000 0.985 76 S CA -0.460 57.661 58.200 -0.131 0.000 0.921 76 S CB -0.511 62.633 63.200 -0.094 0.000 0.772 76 S HN 0.314 nan 8.310 nan 0.000 0.529 77 L N 2.538 123.627 121.223 -0.222 0.000 2.399 77 L HA 0.447 4.787 4.340 0.001 0.000 0.266 77 L C -1.356 175.265 176.870 -0.416 0.000 1.114 77 L CA -1.971 52.655 54.840 -0.358 0.000 0.804 77 L CB 0.513 42.388 42.059 -0.306 0.000 1.146 77 L HN -0.052 nan 8.230 nan 0.000 0.451 78 P HA -0.063 nan 4.420 nan 0.000 0.237 78 P C 1.155 178.184 177.300 -0.451 0.000 1.178 78 P CA 0.966 63.768 63.100 -0.498 0.000 0.766 78 P CB 0.131 31.542 31.700 -0.482 0.000 0.876 79 F N -0.763 118.954 119.950 -0.389 0.000 2.367 79 F HA 0.123 4.650 4.527 0.001 0.000 0.298 79 F C 1.162 176.661 175.800 -0.502 0.000 1.094 79 F CA 0.170 57.776 58.000 -0.656 0.000 1.409 79 F CB -1.100 37.117 39.000 -1.306 0.000 1.064 79 F HN -0.235 nan 8.300 nan 0.000 0.528 80 F N 0.504 120.542 119.950 0.146 0.000 2.458 80 F HA 0.429 4.957 4.527 0.001 0.000 0.336 80 F C 0.345 176.213 175.800 0.113 0.000 1.114 80 F CA -1.549 56.548 58.000 0.161 0.000 0.987 80 F CB 0.756 39.854 39.000 0.163 0.000 1.130 80 F HN -0.237 nan 8.300 nan 0.000 0.458 81 Q N 1.846 121.865 119.800 0.365 0.000 2.306 81 Q HA 0.101 4.442 4.340 0.001 0.000 0.241 81 Q C 0.124 176.288 176.000 0.275 0.000 0.948 81 Q CA -0.487 55.475 55.803 0.266 0.000 0.886 81 Q CB 1.119 30.024 28.738 0.279 0.000 1.227 81 Q HN 0.555 nan 8.270 nan 0.000 0.457 82 D N 1.181 121.691 120.400 0.184 0.000 2.178 82 D HA -0.159 4.482 4.640 0.001 0.000 0.202 82 D C 1.293 177.719 176.300 0.210 0.000 0.974 82 D CA 1.179 55.275 54.000 0.161 0.000 0.841 82 D CB -0.005 40.866 40.800 0.118 0.000 0.953 82 D HN 0.614 nan 8.370 nan 0.000 0.478 83 D N -0.122 120.432 120.400 0.256 0.000 2.144 83 D HA -0.237 4.404 4.640 0.001 0.000 0.199 83 D C 2.118 178.609 176.300 0.317 0.000 0.984 83 D CA 0.822 55.012 54.000 0.317 0.000 0.834 83 D CB -1.019 39.996 40.800 0.359 0.000 0.955 83 D HN 0.328 nan 8.370 nan 0.000 0.465 84 Y N 1.244 121.619 120.300 0.125 0.000 2.200 84 Y HA -0.015 4.535 4.550 0.001 0.000 0.290 84 Y C 2.252 178.071 175.900 -0.135 0.000 1.137 84 Y CA 1.226 59.142 58.100 -0.305 0.000 1.163 84 Y CB -0.373 37.937 38.460 -0.251 0.000 0.988 84 Y HN -0.084 nan 8.280 nan 0.000 0.518 85 L N -0.554 120.566 121.223 -0.171 0.000 2.083 85 L HA -0.237 4.103 4.340 0.001 0.000 0.209 85 L C 2.494 179.365 176.870 0.001 0.000 1.083 85 L CA 1.808 56.472 54.840 -0.293 0.000 0.752 85 L CB -0.804 41.077 42.059 -0.298 0.000 0.899 85 L HN 0.329 nan 8.230 nan 0.000 0.433 86 H N -1.043 118.066 119.070 0.065 0.000 2.352 86 H HA -0.290 4.266 4.556 0.001 0.000 0.299 86 H C 1.994 177.343 175.328 0.036 0.000 1.097 86 H CA 2.292 58.410 56.048 0.117 0.000 1.311 86 H CB -0.236 29.605 29.762 0.131 0.000 1.377 86 H HN 0.415 nan 8.280 nan 0.000 0.504 87 W N 0.174 121.357 121.300 -0.194 0.000 2.381 87 W HA -0.128 4.532 4.660 0.001 0.000 0.301 87 W C 2.012 178.303 176.519 -0.379 0.000 1.205 87 W CA 1.117 58.289 57.345 -0.288 0.000 1.285 87 W CB -0.465 28.751 29.460 -0.406 0.000 1.133 87 W HN 0.328 nan 8.180 nan 0.000 0.521 88 L N 1.735 122.665 121.223 -0.489 0.000 2.131 88 L HA -0.100 4.241 4.340 0.001 0.000 0.210 88 L C 2.640 179.252 176.870 -0.430 0.000 1.092 88 L CA 2.187 56.637 54.840 -0.649 0.000 0.759 88 L CB -1.059 40.507 42.059 -0.822 0.000 0.903 88 L HN 0.093 nan 8.230 nan 0.000 0.435 89 R N -0.549 119.781 120.500 -0.284 0.000 2.117 89 R HA -0.186 4.155 4.340 0.001 0.000 0.243 89 R C 0.961 177.089 176.300 -0.286 0.000 1.143 89 R CA 1.981 57.951 56.100 -0.217 0.000 0.968 89 R CB -0.174 29.972 30.300 -0.257 0.000 0.863 89 R HN 0.424 nan 8.270 nan 0.000 0.444 90 D N -0.729 119.445 120.400 -0.376 0.000 2.349 90 D HA -0.022 4.618 4.640 0.001 0.000 0.214 90 D C -0.322 175.720 176.300 -0.431 0.000 1.063 90 D CA -0.069 53.713 54.000 -0.364 0.000 0.847 90 D CB -0.049 40.543 40.800 -0.347 0.000 0.933 90 D HN 0.111 nan 8.370 nan 0.000 0.513 91 F N 2.691 122.245 119.950 -0.661 0.000 2.578 91 F HA 0.129 4.656 4.527 0.001 0.000 0.376 91 F C 0.369 175.864 175.800 -0.508 0.000 1.085 91 F CA 0.126 57.693 58.000 -0.722 0.000 1.260 91 F CB 0.395 38.895 39.000 -0.834 0.000 1.095 91 F HN -0.344 nan 8.300 nan 0.000 0.573 92 R N 5.855 125.600 120.500 -1.259 0.000 2.673 92 R HA 0.268 4.608 4.340 0.001 0.000 0.281 92 R C -1.368 174.228 176.300 -1.174 0.000 0.991 92 R CA -1.004 54.566 56.100 -0.883 0.000 0.896 92 R CB 1.255 31.296 30.300 -0.432 0.000 1.201 92 R HN 0.547 nan 8.270 nan 0.000 0.457 93 F N 1.883 121.438 119.950 -0.658 0.000 2.563 93 F HA 0.108 4.636 4.527 0.002 0.000 0.363 93 F C 1.123 176.804 175.800 -0.198 0.000 1.123 93 F CA 0.625 58.316 58.000 -0.516 0.000 1.307 93 F CB 0.556 39.208 39.000 -0.579 0.000 1.115 93 F HN 0.045 nan 8.300 nan 0.000 0.592 94 K N 5.394 125.942 120.400 0.247 0.000 2.404 94 K HA 0.238 4.558 4.320 0.001 0.000 0.257 94 K C -2.144 174.736 176.600 0.467 0.000 1.026 94 K CA -1.519 54.924 56.287 0.261 0.000 0.951 94 K CB 1.332 33.927 32.500 0.159 0.000 1.203 94 K HN 0.225 nan 8.250 nan 0.000 0.446 95 P HA -0.252 nan 4.420 nan 0.000 0.219 95 P C 1.068 178.427 177.300 0.098 0.000 1.146 95 P CA 1.089 64.356 63.100 0.279 0.000 0.808 95 P CB 0.236 32.040 31.700 0.172 0.000 0.779 96 E N 0.494 120.756 120.200 0.103 0.000 2.333 96 E HA -0.230 4.121 4.350 0.001 0.000 0.198 96 E C 1.389 178.010 176.600 0.034 0.000 1.007 96 E CA 1.184 57.614 56.400 0.051 0.000 0.845 96 E CB -0.895 28.838 29.700 0.056 0.000 0.766 96 E HN 0.411 nan 8.360 nan 0.000 0.507 97 Q N 0.509 120.354 119.800 0.075 0.000 2.369 97 Q HA 0.068 4.409 4.340 0.001 0.000 0.206 97 Q C 0.200 176.112 176.000 -0.146 0.000 0.963 97 Q CA 0.497 56.325 55.803 0.041 0.000 0.894 97 Q CB 0.567 29.435 28.738 0.218 0.000 0.965 97 Q HN 0.086 nan 8.270 nan 0.000 0.475 98 V N 0.972 120.718 119.914 -0.280 0.000 2.398 98 V HA 0.231 4.351 4.120 0.001 0.000 0.286 98 V C -0.306 175.661 176.094 -0.212 0.000 1.026 98 V CA -0.536 61.528 62.300 -0.394 0.000 0.868 98 V CB 1.874 33.263 31.823 -0.723 0.000 0.982 98 V HN -0.063 nan 8.190 nan 0.000 0.443 99 S N 3.915 119.521 115.700 -0.157 0.000 2.474 99 S HA 0.596 5.066 4.470 0.001 0.000 0.321 99 S C -0.385 174.158 174.600 -0.096 0.000 1.080 99 S CA -0.517 57.624 58.200 -0.098 0.000 1.106 99 S CB 1.539 64.702 63.200 -0.062 0.000 0.984 99 S HN 0.454 nan 8.310 nan 0.000 0.464 100 V N 2.963 122.824 119.914 -0.088 0.000 2.357 100 V HA 0.859 4.980 4.120 0.001 0.000 0.284 100 V C 0.200 176.262 176.094 -0.053 0.000 1.018 100 V CA -0.310 61.938 62.300 -0.087 0.000 0.841 100 V CB 0.896 32.659 31.823 -0.100 0.000 0.991 100 V HN 0.993 nan 8.190 nan 0.000 0.437 101 A N 4.578 127.376 122.820 -0.036 0.000 2.564 101 A HA 0.993 5.314 4.320 0.001 0.000 0.288 101 A C -1.335 176.259 177.584 0.017 0.000 1.164 101 A CA -0.664 51.368 52.037 -0.008 0.000 0.712 101 A CB 2.240 21.241 19.000 0.001 0.000 1.303 101 A HN 0.597 nan 8.150 nan 0.000 0.418 102 V N 1.104 121.040 119.914 0.037 0.000 2.709 102 V HA 0.655 4.775 4.120 0.001 0.000 0.308 102 V C -0.948 175.222 176.094 0.127 0.000 1.062 102 V CA -0.368 61.962 62.300 0.050 0.000 0.901 102 V CB 1.818 33.636 31.823 -0.009 0.000 1.003 102 V HN 1.266 nan 8.190 nan 0.000 0.425 103 H N 0.603 119.666 119.070 -0.012 0.000 2.954 103 H HA 0.606 5.163 4.556 0.002 0.000 0.361 103 H C -0.550 174.774 175.328 -0.007 0.000 1.122 103 H CA -0.766 55.276 56.048 -0.009 0.000 1.217 103 H CB 1.692 31.451 29.762 -0.004 0.000 1.776 103 H HN 0.485 nan 8.280 nan 0.000 0.533 104 D N 2.704 123.036 120.400 -0.115 0.000 2.811 104 D HA -0.202 4.439 4.640 0.001 0.000 0.231 104 D C 1.393 177.587 176.300 -0.176 0.000 1.157 104 D CA 2.289 56.197 54.000 -0.154 0.000 0.716 104 D CB -1.420 39.263 40.800 -0.196 0.000 1.077 104 D HN 1.390 nan 8.370 nan 0.000 0.428 105 G N -1.180 107.536 108.800 -0.140 0.000 2.179 105 G HA2 -0.353 3.607 3.960 0.001 0.000 0.260 105 G HA3 -0.353 3.607 3.960 0.001 0.000 0.260 105 G C 0.281 175.108 174.900 -0.122 0.000 0.977 105 G CA 0.718 45.748 45.100 -0.117 0.000 0.641 105 G HN 0.457 nan 8.290 nan 0.000 0.533 106 K N -0.258 120.035 120.400 -0.178 0.000 2.123 106 K HA 0.632 4.952 4.320 0.001 0.000 0.259 106 K C -0.392 176.185 176.600 -0.037 0.000 0.960 106 K CA -1.049 55.168 56.287 -0.117 0.000 0.872 106 K CB 2.276 34.668 32.500 -0.180 0.000 1.079 106 K HN 0.089 nan 8.250 nan 0.000 0.440 107 L N 1.989 123.234 121.223 0.038 0.000 2.331 107 L HA 0.158 4.498 4.340 0.001 0.000 0.278 107 L C -0.830 176.104 176.870 0.106 0.000 1.106 107 L CA 0.401 55.247 54.840 0.011 0.000 0.824 107 L CB 0.473 42.465 42.059 -0.112 0.000 1.142 107 L HN 0.465 nan 8.230 nan 0.000 0.443 108 D N 5.162 125.609 120.400 0.077 0.000 2.471 108 D HA 0.483 5.124 4.640 0.001 0.000 0.245 108 D C -0.835 175.482 176.300 0.027 0.000 1.116 108 D CA 0.153 54.223 54.000 0.117 0.000 0.853 108 D CB 0.962 41.845 40.800 0.138 0.000 1.123 108 D HN 0.328 nan 8.370 nan 0.000 0.540 109 I N 2.994 123.594 120.570 0.051 0.000 2.418 109 I HA 0.427 4.597 4.170 0.001 0.000 0.287 109 I C -0.043 176.090 176.117 0.028 0.000 1.008 109 I CA -0.782 60.508 61.300 -0.017 0.000 1.104 109 I CB 1.416 39.360 38.000 -0.093 0.000 1.264 109 I HN -0.012 nan 8.210 nan 0.000 0.438 110 R N 6.925 127.409 120.500 -0.027 0.000 2.599 110 R HA 0.722 5.063 4.340 0.001 0.000 0.295 110 R C -1.142 175.115 176.300 -0.072 0.000 0.963 110 R CA -0.852 55.236 56.100 -0.020 0.000 0.883 110 R CB 2.840 33.130 30.300 -0.016 0.000 1.171 110 R HN 0.555 nan 8.270 nan 0.000 0.450 111 I N 1.464 122.005 120.570 -0.048 0.000 2.498 111 I HA 0.591 4.762 4.170 0.001 0.000 0.290 111 I C -0.512 175.618 176.117 0.021 0.000 1.032 111 I CA -0.768 60.482 61.300 -0.084 0.000 1.073 111 I CB 2.200 40.134 38.000 -0.110 0.000 1.251 111 I HN 0.602 nan 8.210 nan 0.000 0.426 112 A N 4.143 126.990 122.820 0.045 0.000 2.520 112 A HA 0.999 5.319 4.320 0.001 0.000 0.298 112 A C -0.383 177.285 177.584 0.140 0.000 1.051 112 A CA -0.080 52.011 52.037 0.089 0.000 0.690 112 A CB 1.915 20.946 19.000 0.053 0.000 1.281 112 A HN 1.060 nan 8.150 nan 0.000 0.402 113 G N -0.299 108.604 108.800 0.171 0.000 2.351 113 G HA2 0.442 4.402 3.960 0.001 0.000 0.279 113 G HA3 0.442 4.402 3.960 0.001 0.000 0.279 113 G C -1.221 173.822 174.900 0.239 0.000 1.297 113 G CA -0.772 44.448 45.100 0.200 0.000 0.886 113 G HN 1.024 nan 8.290 nan 0.000 0.493 114 L N 0.675 122.056 121.223 0.263 0.000 2.499 114 L HA 0.094 4.434 4.340 0.001 0.000 0.273 114 L C 1.603 178.718 176.870 0.407 0.000 1.195 114 L CA -0.295 54.725 54.840 0.300 0.000 0.882 114 L CB 0.532 42.755 42.059 0.272 0.000 1.133 114 L HN 0.694 nan 8.230 nan 0.000 0.483 115 W N 4.365 125.780 121.300 0.191 0.000 2.325 115 W HA -0.230 4.430 4.660 0.001 0.000 0.299 115 W C 2.443 179.119 176.519 0.261 0.000 1.215 115 W CA 1.165 58.636 57.345 0.211 0.000 1.244 115 W CB -0.540 29.022 29.460 0.170 0.000 1.140 115 W HN 0.802 nan 8.180 nan 0.000 0.523 116 C N -0.662 118.835 119.300 0.329 0.000 2.432 116 C HA -0.005 4.456 4.460 0.001 0.000 0.282 116 C C 2.055 177.297 174.990 0.419 0.000 1.388 116 C CA 1.199 60.350 59.018 0.222 0.000 1.777 116 C CB -1.239 26.587 27.740 0.143 0.000 1.882 116 C HN 0.405 nan 8.230 nan 0.000 0.520 117 E N 1.466 121.946 120.200 0.467 0.000 2.099 117 E HA -0.029 4.322 4.350 0.001 0.000 0.191 117 E C 2.367 179.252 176.600 0.475 0.000 0.962 117 E CA 1.207 57.923 56.400 0.527 0.000 0.826 117 E CB -0.008 29.942 29.700 0.418 0.000 0.788 117 E HN 0.633 nan 8.360 nan 0.000 0.461 118 V N 0.053 120.276 119.914 0.514 0.000 3.306 118 V HA 0.104 4.224 4.120 0.001 0.000 0.264 118 V C 1.336 177.786 176.094 0.593 0.000 1.149 118 V CA 0.028 62.725 62.300 0.662 0.000 1.143 118 V CB -0.679 31.502 31.823 0.597 0.000 0.767 118 V HN 0.114 nan 8.190 nan 0.000 0.476 122 E N 1.120 121.566 120.200 0.410 0.000 2.048 122 E HA -0.245 4.106 4.350 0.001 0.000 0.202 122 E C 1.627 178.363 176.600 0.226 0.000 1.021 122 E CA 2.617 59.196 56.400 0.298 0.000 0.825 122 E CB -0.153 29.708 29.700 0.268 0.000 0.756 122 E HN 0.074 nan 8.360 nan 0.000 0.454 123 V N 1.470 121.486 119.914 0.171 0.000 2.283 123 V HA -0.122 3.998 4.120 0.001 0.000 0.243 123 V C -0.927 175.236 176.094 0.114 0.000 1.039 123 V CA 1.921 64.297 62.300 0.127 0.000 1.016 123 V CB -1.269 30.593 31.823 0.066 0.000 0.650 123 V HN 0.335 nan 8.190 nan 0.000 0.449 124 P HA -0.148 nan 4.420 nan 0.000 0.216 124 P C 1.941 179.280 177.300 0.064 0.000 1.150 124 P CA 1.279 64.414 63.100 0.058 0.000 0.837 124 P CB -0.041 31.659 31.700 0.000 0.000 0.786 125 L N -0.722 120.576 121.223 0.124 0.000 2.056 125 L HA -0.071 4.270 4.340 0.001 0.000 0.207 125 L C 2.483 179.421 176.870 0.114 0.000 1.078 125 L CA 1.549 56.468 54.840 0.131 0.000 0.749 125 L CB -1.546 40.639 42.059 0.210 0.000 0.901 125 L HN -0.172 nan 8.230 nan 0.000 0.433 126 L N -0.771 120.542 121.223 0.151 0.000 2.046 126 L HA -0.203 4.137 4.340 0.001 0.000 0.208 126 L C 2.618 179.553 176.870 0.108 0.000 1.077 126 L CA 1.273 56.207 54.840 0.157 0.000 0.747 126 L CB -0.859 41.298 42.059 0.164 0.000 0.896 126 L HN 0.361 nan 8.230 nan 0.000 0.432 127 A N -0.661 122.214 122.820 0.091 0.000 1.930 127 A HA -0.129 4.191 4.320 0.001 0.000 0.217 127 A C 2.328 179.934 177.584 0.037 0.000 1.175 127 A CA 1.555 53.633 52.037 0.069 0.000 0.627 127 A CB -0.687 18.354 19.000 0.067 0.000 0.815 127 A HN 0.199 nan 8.150 nan 0.000 0.443 128 V N 0.167 120.096 119.914 0.025 0.000 2.307 128 V HA -0.244 3.877 4.120 0.001 0.000 0.245 128 V C 2.416 178.493 176.094 -0.028 0.000 1.045 128 V CA 1.986 64.282 62.300 -0.006 0.000 1.024 128 V CB -0.588 31.228 31.823 -0.011 0.000 0.651 128 V HN 0.581 nan 8.190 nan 0.000 0.449 129 I N -0.115 120.446 120.570 -0.014 0.000 2.226 129 I HA -0.229 3.941 4.170 0.001 0.000 0.245 129 I C 2.547 178.616 176.117 -0.080 0.000 1.100 129 I CA 1.623 62.893 61.300 -0.050 0.000 1.374 129 I CB -0.418 37.576 38.000 -0.010 0.000 1.057 129 I HN 0.256 nan 8.210 nan 0.000 0.413 130 S N 0.075 115.763 115.700 -0.019 0.000 2.368 130 S HA -0.249 4.221 4.470 0.001 0.000 0.225 130 S C 1.931 176.503 174.600 -0.048 0.000 1.030 130 S CA 1.578 59.766 58.200 -0.020 0.000 0.999 130 S CB -0.287 62.969 63.200 0.093 0.000 0.844 130 S HN 0.480 nan 8.310 nan 0.000 0.459 131 E N 0.994 121.160 120.200 -0.057 0.000 2.077 131 E HA -0.116 4.234 4.350 0.001 0.000 0.193 131 E C 1.916 178.412 176.600 -0.173 0.000 0.989 131 E CA 1.051 57.381 56.400 -0.117 0.000 0.800 131 E CB -0.201 29.456 29.700 -0.071 0.000 0.746 131 E HN 0.481 nan 8.360 nan 0.000 0.452 132 I N 0.214 120.681 120.570 -0.171 0.000 2.142 132 I HA -0.272 3.899 4.170 0.001 0.000 0.240 132 I C 2.348 178.224 176.117 -0.402 0.000 1.078 132 I CA 0.856 62.022 61.300 -0.223 0.000 1.343 132 I CB -0.227 37.662 38.000 -0.185 0.000 1.046 132 I HN 0.089 nan 8.210 nan 0.000 0.405 133 V N 0.360 119.964 119.914 -0.517 0.000 2.343 133 V HA -0.300 3.821 4.120 0.001 0.000 0.247 133 V C 2.503 178.290 176.094 -0.511 0.000 1.051 133 V CA 1.844 63.701 62.300 -0.738 0.000 1.036 133 V CB -0.971 30.485 31.823 -0.611 0.000 0.654 133 V HN 0.425 nan 8.190 nan 0.000 0.451 134 H N 0.142 118.997 119.070 -0.358 0.000 2.387 134 H HA -0.093 4.463 4.556 0.000 0.000 0.299 134 H C 2.583 177.722 175.328 -0.316 0.000 1.090 134 H CA 1.675 57.487 56.048 -0.392 0.000 1.332 134 H CB -0.114 29.141 29.762 -0.845 0.000 1.386 134 H HN 0.366 nan 8.280 nan 0.000 0.516 135 R N 0.288 120.671 120.500 -0.196 0.000 2.091 135 R HA -0.098 4.243 4.340 0.001 0.000 0.238 135 R C 2.301 178.572 176.300 -0.048 0.000 1.136 135 R CA 1.105 57.143 56.100 -0.103 0.000 0.959 135 R CB 0.178 30.420 30.300 -0.097 0.000 0.856 135 R HN 0.149 nan 8.270 nan 0.000 0.437 136 R N 0.173 120.614 120.500 -0.100 0.000 2.173 136 R HA -0.009 4.332 4.340 0.001 0.000 0.208 136 R C 1.557 177.887 176.300 0.049 0.000 1.035 136 R CA 1.007 57.103 56.100 -0.007 0.000 1.004 136 R CB 0.054 30.380 30.300 0.043 0.000 0.917 136 R HN 0.267 nan 8.270 nan 0.000 0.462 137 R N -1.658 118.848 120.500 0.011 0.000 2.541 137 R HA 0.330 4.671 4.340 0.001 0.000 0.332 137 R C 0.128 176.479 176.300 0.086 0.000 0.951 137 R CA -0.189 55.949 56.100 0.064 0.000 1.136 137 R CB -0.047 30.307 30.300 0.090 0.000 1.449 137 R HN -0.213 nan 8.270 nan 0.000 0.531 138 S N 1.057 116.829 115.700 0.121 0.000 2.617 138 S HA 0.428 4.899 4.470 0.001 0.000 0.283 138 S C -0.076 174.642 174.600 0.197 0.000 1.189 138 S CA -0.207 58.126 58.200 0.221 0.000 1.036 138 S CB 1.531 65.000 63.200 0.449 0.000 1.014 138 S HN 0.465 nan 8.310 nan 0.000 0.522 139 T N 0.651 115.306 114.554 0.169 0.000 2.680 139 T HA 0.141 4.492 4.350 0.001 0.000 0.314 139 T C 0.110 174.900 174.700 0.149 0.000 1.045 139 T CA -0.611 61.561 62.100 0.120 0.000 1.025 139 T CB -0.132 68.778 68.868 0.070 0.000 1.000 139 T HN 0.667 nan 8.240 nan 0.000 0.535 140 Q N -0.191 119.665 119.800 0.092 0.000 2.306 140 Q HA 0.581 4.922 4.340 0.001 0.000 0.241 140 Q C -1.135 174.863 176.000 -0.002 0.000 0.948 140 Q CA -1.035 54.820 55.803 0.087 0.000 0.886 140 Q CB 0.951 29.725 28.738 0.059 0.000 1.227 140 Q HN 0.469 nan 8.270 nan 0.000 0.457 141 V N 1.458 121.350 119.914 -0.038 0.000 2.524 141 V HA 0.312 4.433 4.120 0.001 0.000 0.297 141 V C -0.022 176.011 176.094 -0.102 0.000 1.035 141 V CA -0.775 61.407 62.300 -0.197 0.000 0.867 141 V CB 1.623 33.066 31.823 -0.633 0.000 1.004 141 V HN 1.011 nan 8.190 nan 0.000 0.426 142 T N -0.109 114.396 114.554 -0.081 0.000 2.918 142 T HA 0.265 4.616 4.350 0.001 0.000 0.283 142 T C 1.485 176.153 174.700 -0.052 0.000 1.001 142 T CA 0.296 62.371 62.100 -0.042 0.000 1.041 142 T CB 1.535 70.387 68.868 -0.027 0.000 1.028 142 T HN 0.862 nan 8.240 nan 0.000 0.511 143 T N -0.279 114.262 114.554 -0.021 0.000 2.759 143 T HA -0.179 4.172 4.350 0.001 0.000 0.269 143 T C 1.124 175.809 174.700 -0.025 0.000 1.042 143 T CA 1.798 63.890 62.100 -0.014 0.000 1.140 143 T CB -0.900 67.977 68.868 0.015 0.000 0.864 143 T HN 0.733 nan 8.240 nan 0.000 0.455 144 D N 1.416 121.802 120.400 -0.023 0.000 2.117 144 D HA -0.092 4.549 4.640 0.001 0.000 0.197 144 D C 2.523 178.800 176.300 -0.039 0.000 0.987 144 D CA 1.214 55.199 54.000 -0.025 0.000 0.829 144 D CB -0.249 40.540 40.800 -0.018 0.000 0.961 144 D HN 0.535 nan 8.370 nan 0.000 0.460 145 Q N 0.124 119.892 119.800 -0.053 0.000 2.119 145 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 145 Q C 2.244 178.194 176.000 -0.083 0.000 0.972 145 Q CA 1.223 56.985 55.803 -0.068 0.000 0.847 145 Q CB -0.113 28.574 28.738 -0.085 0.000 0.903 145 Q HN 0.296 nan 8.270 nan 0.000 0.433 146 A N 0.326 123.089 122.820 -0.095 0.000 1.930 146 A HA -0.102 4.219 4.320 0.001 0.000 0.217 146 A C 2.309 179.849 177.584 -0.073 0.000 1.175 146 A CA 1.028 53.004 52.037 -0.102 0.000 0.627 146 A CB -0.513 18.421 19.000 -0.110 0.000 0.815 146 A HN 0.196 nan 8.150 nan 0.000 0.443 147 V N 0.279 120.160 119.914 -0.055 0.000 2.343 147 V HA -0.256 3.864 4.120 0.001 0.000 0.247 147 V C 2.726 178.793 176.094 -0.045 0.000 1.051 147 V CA 1.993 64.266 62.300 -0.045 0.000 1.036 147 V CB -0.726 31.079 31.823 -0.030 0.000 0.654 147 V HN 0.563 nan 8.190 nan 0.000 0.451 148 Q N -0.173 119.601 119.800 -0.044 0.000 2.046 148 Q HA -0.263 4.078 4.340 0.001 0.000 0.200 148 Q C 2.264 178.237 176.000 -0.046 0.000 0.975 148 Q CA 1.983 57.763 55.803 -0.040 0.000 0.836 148 Q CB -0.458 28.258 28.738 -0.036 0.000 0.896 148 Q HN 0.713 nan 8.270 nan 0.000 0.428 149 Q N 1.044 120.810 119.800 -0.057 0.000 2.096 149 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 149 Q C 1.955 177.916 176.000 -0.064 0.000 0.982 149 Q CA 1.223 56.990 55.803 -0.061 0.000 0.850 149 Q CB -0.447 28.248 28.738 -0.073 0.000 0.901 149 Q HN 0.292 nan 8.270 nan 0.000 0.422 150 L N 0.271 121.451 121.223 -0.072 0.000 2.017 150 L HA -0.083 4.257 4.340 0.001 0.000 0.208 150 L C 2.171 178.992 176.870 -0.082 0.000 1.073 150 L CA 1.870 56.658 54.840 -0.088 0.000 0.745 150 L CB -0.494 41.511 42.059 -0.091 0.000 0.894 150 L HN 0.165 nan 8.230 nan 0.000 0.432 151 R N -1.304 119.162 120.500 -0.057 0.000 2.081 151 R HA -0.125 4.215 4.340 0.001 0.000 0.235 151 R C 2.082 178.365 176.300 -0.028 0.000 1.131 151 R CA 1.803 57.880 56.100 -0.037 0.000 0.960 151 R CB -0.742 29.544 30.300 -0.023 0.000 0.856 151 R HN 0.406 nan 8.270 nan 0.000 0.436 152 T N 1.055 115.590 114.554 -0.032 0.000 2.720 152 T HA -0.156 4.194 4.350 0.001 0.000 0.268 152 T C 1.620 176.306 174.700 -0.024 0.000 1.037 152 T CA 1.383 63.468 62.100 -0.024 0.000 1.144 152 T CB -0.041 68.810 68.868 -0.028 0.000 0.864 152 T HN 0.284 nan 8.240 nan 0.000 0.444 153 K N 0.466 120.840 120.400 -0.044 0.000 2.097 153 K HA 0.104 4.424 4.320 0.001 0.000 0.205 153 K C 2.266 178.845 176.600 -0.035 0.000 1.050 153 K CA 0.784 57.042 56.287 -0.048 0.000 0.938 153 K CB -0.234 32.216 32.500 -0.084 0.000 0.718 153 K HN 0.301 nan 8.250 nan 0.000 0.442 154 L N 0.804 121.989 121.223 -0.064 0.000 2.027 154 L HA -0.176 4.165 4.340 0.001 0.000 0.206 154 L C 2.605 179.538 176.870 0.104 0.000 1.074 154 L CA 1.286 56.108 54.840 -0.030 0.000 0.745 154 L CB -0.428 41.598 42.059 -0.054 0.000 0.898 154 L HN 0.288 nan 8.230 nan 0.000 0.433 155 E N 0.181 120.415 120.200 0.056 0.000 2.049 155 E HA -0.311 4.040 4.350 0.001 0.000 0.198 155 E C 2.203 178.832 176.600 0.049 0.000 1.007 155 E CA 1.688 58.120 56.400 0.053 0.000 0.809 155 E CB 0.006 29.719 29.700 0.022 0.000 0.749 155 E HN 0.462 nan 8.360 nan 0.000 0.450 156 Q N -0.504 119.318 119.800 0.037 0.000 2.061 156 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 156 Q C 2.020 178.040 176.000 0.035 0.000 0.984 156 Q CA 1.953 57.769 55.803 0.021 0.000 0.846 156 Q CB -0.302 28.442 28.738 0.010 0.000 0.902 156 Q HN 0.370 nan 8.270 nan 0.000 0.421 157 F N 1.480 121.387 119.950 -0.073 0.000 2.126 157 F HA -0.235 4.293 4.527 0.000 0.000 0.299 157 F C 1.713 177.473 175.800 -0.067 0.000 1.096 157 F CA 1.277 59.221 58.000 -0.093 0.000 1.255 157 F CB -0.070 38.860 39.000 -0.118 0.000 0.997 157 F HN 0.077 nan 8.300 nan 0.000 0.479 158 N N 0.840 119.591 118.700 0.085 0.000 2.142 158 N HA -0.131 4.610 4.740 0.001 0.000 0.186 158 N C 2.064 177.504 175.510 -0.116 0.000 1.023 158 N CA 1.367 54.410 53.050 -0.011 0.000 0.852 158 N CB -0.794 37.762 38.487 0.116 0.000 0.998 158 N HN 0.435 nan 8.380 nan 0.000 0.424 159 A N 1.260 124.033 122.820 -0.079 0.000 1.877 159 A HA -0.093 4.228 4.320 0.001 0.000 0.216 159 A C 2.147 179.651 177.584 -0.134 0.000 1.186 159 A CA 1.049 53.037 52.037 -0.083 0.000 0.620 159 A CB -0.655 18.316 19.000 -0.049 0.000 0.822 159 A HN 0.107 nan 8.150 nan 0.000 0.443 160 L N 0.794 121.908 121.223 -0.181 0.000 2.046 160 L HA -0.133 4.208 4.340 0.001 0.000 0.208 160 L C 2.731 179.435 176.870 -0.276 0.000 1.077 160 L CA 2.453 57.169 54.840 -0.207 0.000 0.747 160 L CB -0.885 41.045 42.059 -0.216 0.000 0.896 160 L HN 0.577 nan 8.230 nan 0.000 0.432 161 S N -1.724 113.709 115.700 -0.444 0.000 2.593 161 S HA 0.154 4.624 4.470 0.001 0.000 0.217 161 S C 1.988 176.431 174.600 -0.262 0.000 0.966 161 S CA 0.308 58.235 58.200 -0.455 0.000 0.914 161 S CB -0.300 62.407 63.200 -0.822 0.000 0.776 161 S HN 0.264 nan 8.310 nan 0.000 0.523 162 A N 2.961 125.669 122.820 -0.188 0.000 2.084 162 A HA -0.172 4.149 4.320 0.001 0.000 0.221 162 A C 1.777 179.315 177.584 -0.076 0.000 1.161 162 A CA 1.712 53.684 52.037 -0.107 0.000 0.653 162 A CB -0.660 18.294 19.000 -0.077 0.000 0.802 162 A HN 0.732 nan 8.150 nan 0.000 0.457 163 D N -1.734 118.618 120.400 -0.080 0.000 2.342 163 D HA 0.267 4.907 4.640 0.001 0.000 0.221 163 D C 0.172 176.454 176.300 -0.030 0.000 1.101 163 D CA -0.184 53.789 54.000 -0.043 0.000 0.837 163 D CB -0.139 40.641 40.800 -0.034 0.000 0.938 163 D HN 0.450 nan 8.370 nan 0.000 0.508 164 I N -0.274 120.264 120.570 -0.053 0.000 2.894 164 I HA 0.216 4.387 4.170 0.001 0.000 0.302 164 I C -1.432 174.667 176.117 -0.030 0.000 1.188 164 I CA -1.017 60.266 61.300 -0.028 0.000 1.014 164 I CB 2.440 40.407 38.000 -0.056 0.000 1.242 164 I HN -0.331 nan 8.210 nan 0.000 0.430 165 D N 5.644 126.065 120.400 0.036 0.000 2.348 165 D HA 0.090 4.730 4.640 0.001 0.000 0.259 165 D C 0.266 176.577 176.300 0.019 0.000 1.296 165 D CA 0.311 54.352 54.000 0.069 0.000 0.931 165 D CB 0.605 41.538 40.800 0.221 0.000 1.067 165 D HN 0.417 nan 8.370 nan 0.000 0.503 166 I N 3.327 123.842 120.570 -0.091 0.000 3.904 166 I HA -0.004 4.166 4.170 0.001 0.000 0.333 166 I C 1.929 177.819 176.117 -0.379 0.000 1.361 166 I CA 0.243 61.362 61.300 -0.301 0.000 1.116 166 I CB -0.175 37.560 38.000 -0.441 0.000 1.028 166 I HN 0.474 nan 8.210 nan 0.000 0.398 167 T N -3.021 111.446 114.554 -0.144 0.000 3.035 167 T HA -0.076 4.275 4.350 0.001 0.000 0.268 167 T C 1.465 176.074 174.700 -0.152 0.000 1.109 167 T CA 1.110 63.143 62.100 -0.112 0.000 1.119 167 T CB -0.481 68.315 68.868 -0.120 0.000 0.900 167 T HN 0.388 nan 8.240 nan 0.000 0.503 168 H N -0.562 118.615 119.070 0.179 0.000 2.526 168 H HA 0.312 4.869 4.556 0.001 0.000 0.274 168 H C -0.220 175.275 175.328 0.278 0.000 0.999 168 H CA -0.694 55.529 56.048 0.292 0.000 1.157 168 H CB -0.198 29.835 29.762 0.451 0.000 1.407 168 H HN 0.398 nan 8.280 nan 0.000 0.568 169 F N 2.606 122.443 119.950 -0.187 0.000 2.456 169 F HA 0.223 4.750 4.527 0.001 0.000 0.358 169 F C -0.025 175.748 175.800 -0.046 0.000 1.095 169 F CA -0.188 57.612 58.000 -0.334 0.000 1.216 169 F CB 0.471 38.986 39.000 -0.808 0.000 1.125 169 F HN -0.222 nan 8.300 nan 0.000 0.549 170 K N 7.067 127.230 120.400 -0.396 0.000 2.507 170 K HA 0.471 4.792 4.320 0.001 0.000 0.252 170 K C -1.531 174.919 176.600 -0.250 0.000 0.943 170 K CA -0.846 55.349 56.287 -0.154 0.000 0.808 170 K CB 2.351 34.825 32.500 -0.043 0.000 1.142 170 K HN 0.510 nan 8.250 nan 0.000 0.426 174 F N 2.249 122.223 119.950 0.039 0.000 2.735 174 F HA 0.451 4.979 4.527 0.001 0.000 0.304 174 F C 1.741 177.574 175.800 0.055 0.000 1.119 174 F CA -0.223 57.803 58.000 0.043 0.000 1.280 174 F CB 1.166 40.185 39.000 0.032 0.000 0.994 174 F HN 0.525 nan 8.300 nan 0.000 0.520 175 G N -0.411 108.522 108.800 0.221 0.000 3.314 175 G HA2 0.019 3.980 3.960 0.001 0.000 0.238 175 G HA3 0.019 3.980 3.960 0.001 0.000 0.238 175 G C 1.338 176.317 174.900 0.131 0.000 1.184 175 G CA 0.416 45.608 45.100 0.154 0.000 0.806 175 G HN 0.196 nan 8.290 nan 0.000 0.536 176 T N 1.377 116.011 114.554 0.133 0.000 2.643 176 T HA -0.171 4.179 4.350 0.001 0.000 0.264 176 T C 2.586 177.352 174.700 0.109 0.000 1.045 176 T CA 1.481 63.648 62.100 0.112 0.000 1.155 176 T CB -0.137 68.791 68.868 0.100 0.000 0.863 176 T HN 0.601 nan 8.240 nan 0.000 0.420 177 R N 1.193 121.763 120.500 0.116 0.000 2.152 177 R HA 0.010 4.350 4.340 0.001 0.000 0.232 177 R C 1.560 177.930 176.300 0.116 0.000 1.117 177 R CA 1.278 57.448 56.100 0.116 0.000 0.981 177 R CB -0.173 30.202 30.300 0.125 0.000 0.870 177 R HN 0.251 nan 8.270 nan 0.000 0.451 178 R N 1.469 122.042 120.500 0.120 0.000 2.662 178 R HA 0.166 4.507 4.340 0.001 0.000 0.396 178 R C -0.408 175.978 176.300 0.145 0.000 1.096 178 R CA -0.438 55.742 56.100 0.134 0.000 1.081 178 R CB 0.699 31.076 30.300 0.128 0.000 1.382 178 R HN 0.278 nan 8.270 nan 0.000 0.580 179 R N -0.239 120.336 120.500 0.125 0.000 2.679 179 R HA -0.040 4.301 4.340 0.001 0.000 0.268 179 R C 0.496 176.869 176.300 0.122 0.000 1.044 179 R CA -0.080 56.093 56.100 0.122 0.000 1.105 179 R CB 0.264 30.630 30.300 0.110 0.000 0.989 179 R HN 0.000 nan 8.270 nan 0.000 0.447 180 F N 1.892 121.791 119.950 -0.085 0.000 2.091 180 F HA -0.216 4.311 4.527 0.001 0.000 0.299 180 F C 0.599 176.364 175.800 -0.059 0.000 1.103 180 F CA 2.012 59.864 58.000 -0.246 0.000 1.228 180 F CB 0.188 39.014 39.000 -0.291 0.000 0.984 180 F HN 0.823 nan 8.300 nan 0.000 0.477 181 S N -1.938 113.844 115.700 0.137 0.000 2.587 181 S HA 0.267 4.738 4.470 0.001 0.000 0.269 181 S C 0.445 175.108 174.600 0.105 0.000 1.154 181 S CA -0.594 57.648 58.200 0.070 0.000 0.824 181 S CB 1.362 64.630 63.200 0.114 0.000 1.118 181 S HN 0.287 nan 8.310 nan 0.000 0.462 182 R N 0.852 121.395 120.500 0.073 0.000 2.096 182 R HA -0.180 4.160 4.340 0.001 0.000 0.240 182 R C 2.029 178.393 176.300 0.106 0.000 1.139 182 R CA 2.266 58.414 56.100 0.079 0.000 0.952 182 R CB -0.621 29.709 30.300 0.050 0.000 0.854 182 R HN 0.895 nan 8.270 nan 0.000 0.436 183 E N 0.023 120.281 120.200 0.097 0.000 2.058 183 E HA -0.203 4.147 4.350 0.001 0.000 0.194 183 E C 1.946 178.630 176.600 0.141 0.000 0.997 183 E CA 1.427 57.891 56.400 0.106 0.000 0.801 183 E CB 0.005 29.753 29.700 0.081 0.000 0.746 183 E HN 0.312 nan 8.360 nan 0.000 0.450 184 I N 1.384 122.038 120.570 0.141 0.000 2.226 184 I HA -0.261 3.909 4.170 0.001 0.000 0.245 184 I C 2.596 178.767 176.117 0.090 0.000 1.100 184 I CA 1.433 62.797 61.300 0.106 0.000 1.374 184 I CB -1.342 36.732 38.000 0.123 0.000 1.057 184 I HN 0.385 nan 8.210 nan 0.000 0.413 185 Q N 0.179 120.046 119.800 0.111 0.000 2.084 185 Q HA -0.292 4.049 4.340 0.001 0.000 0.202 185 Q C 2.360 178.413 176.000 0.087 0.000 0.978 185 Q CA 2.046 57.904 55.803 0.091 0.000 0.844 185 Q CB -0.220 28.579 28.738 0.101 0.000 0.898 185 Q HN 0.587 nan 8.270 nan 0.000 0.426 186 H N -0.444 118.649 119.070 0.038 0.000 2.319 186 H HA -0.098 4.458 4.556 0.001 0.000 0.299 186 H C 1.845 177.186 175.328 0.021 0.000 1.092 186 H CA 2.404 58.470 56.048 0.030 0.000 1.302 186 H CB -0.225 29.553 29.762 0.028 0.000 1.373 186 H HN 0.214 nan 8.280 nan 0.000 0.497 187 T N -0.248 114.348 114.554 0.069 0.000 2.652 187 T HA -0.169 4.182 4.350 0.001 0.000 0.267 187 T C 2.226 176.891 174.700 -0.058 0.000 1.039 187 T CA 1.512 63.615 62.100 0.006 0.000 1.153 187 T CB -0.582 68.312 68.868 0.044 0.000 0.863 187 T HN 0.142 nan 8.240 nan 0.000 0.428 188 V N 1.134 121.026 119.914 -0.037 0.000 2.255 188 V HA -0.171 3.950 4.120 0.001 0.000 0.247 188 V C 2.666 178.721 176.094 -0.064 0.000 1.051 188 V CA 1.603 63.874 62.300 -0.048 0.000 1.018 188 V CB -0.636 31.168 31.823 -0.030 0.000 0.641 188 V HN 0.316 nan 8.190 nan 0.000 0.445 189 V N -0.523 119.351 119.914 -0.068 0.000 2.358 189 V HA -0.222 3.899 4.120 0.001 0.000 0.246 189 V C 2.541 178.576 176.094 -0.099 0.000 1.047 189 V CA 2.182 64.444 62.300 -0.064 0.000 1.035 189 V CB -0.627 31.174 31.823 -0.036 0.000 0.658 189 V HN 0.538 nan 8.190 nan 0.000 0.452 190 S N -0.022 115.559 115.700 -0.199 0.000 2.359 190 S HA -0.222 4.249 4.470 0.001 0.000 0.224 190 S C 2.110 176.654 174.600 -0.094 0.000 1.035 190 S CA 2.085 60.165 58.200 -0.199 0.000 1.018 190 S CB -0.467 62.527 63.200 -0.344 0.000 0.876 190 S HN 0.710 nan 8.310 nan 0.000 0.448 191 T N 2.959 117.466 114.554 -0.078 0.000 2.708 191 T HA -0.008 4.342 4.350 0.001 0.000 0.266 191 T C 1.776 176.467 174.700 -0.015 0.000 1.037 191 T CA 0.999 63.075 62.100 -0.041 0.000 1.146 191 T CB -0.497 68.344 68.868 -0.043 0.000 0.865 191 T HN 0.231 nan 8.240 nan 0.000 0.435 192 L N 0.724 121.936 121.223 -0.018 0.000 2.012 192 L HA -0.186 4.155 4.340 0.001 0.000 0.210 192 L C 2.693 179.611 176.870 0.079 0.000 1.073 192 L CA 1.649 56.512 54.840 0.037 0.000 0.748 192 L CB -0.477 41.594 42.059 0.021 0.000 0.891 192 L HN 0.276 nan 8.230 nan 0.000 0.431 193 K N 0.151 120.568 120.400 0.030 0.000 2.032 193 K HA -0.218 4.103 4.320 0.001 0.000 0.209 193 K C 1.638 178.247 176.600 0.014 0.000 1.048 193 K CA 1.964 58.264 56.287 0.023 0.000 0.927 193 K CB -0.053 32.447 32.500 0.001 0.000 0.712 193 K HN 0.199 nan 8.250 nan 0.000 0.441 194 D N 0.285 120.689 120.400 0.006 0.000 2.178 194 D HA -0.106 4.535 4.640 0.001 0.000 0.202 194 D C 0.956 177.262 176.300 0.010 0.000 0.974 194 D CA 1.251 55.252 54.000 0.002 0.000 0.841 194 D CB 0.182 40.980 40.800 -0.003 0.000 0.953 194 D HN 0.487 nan 8.370 nan 0.000 0.478 195 E N -1.740 118.483 120.200 0.037 0.000 2.641 195 E HA 0.113 4.464 4.350 0.001 0.000 0.224 195 E C -0.424 176.253 176.600 0.130 0.000 0.951 195 E CA -0.302 56.132 56.400 0.056 0.000 1.102 195 E CB 1.127 30.856 29.700 0.047 0.000 1.091 195 E HN -0.000 nan 8.360 nan 0.000 0.507 196 F N 1.619 121.522 119.950 -0.079 0.000 2.577 196 F HA 0.350 4.878 4.527 0.002 0.000 0.344 196 F C -2.350 173.352 175.800 -0.164 0.000 1.145 196 F CA -2.861 55.078 58.000 -0.102 0.000 0.996 196 F CB 1.653 40.611 39.000 -0.069 0.000 1.248 196 F HN -0.193 nan 8.300 nan 0.000 0.447 197 P HA -0.149 nan 4.420 nan 0.000 0.221 197 P C 0.408 177.245 177.300 -0.771 0.000 1.145 197 P CA 1.493 64.137 63.100 -0.760 0.000 0.795 197 P CB -0.048 31.026 31.700 -1.044 0.000 0.775 198 Y N -1.782 118.137 120.300 -0.634 0.000 2.468 198 Y HA 0.251 4.802 4.550 0.001 0.000 0.268 198 Y C 0.973 176.854 175.900 -0.031 0.000 1.177 198 Y CA -1.256 56.661 58.100 -0.305 0.000 1.265 198 Y CB -0.827 37.499 38.460 -0.222 0.000 1.103 198 Y HN -0.124 nan 8.280 nan 0.000 0.522 199 L N 1.593 122.903 121.223 0.146 0.000 2.534 199 L HA 0.079 4.420 4.340 0.001 0.000 0.271 199 L C 0.988 177.916 176.870 0.097 0.000 1.178 199 L CA 0.172 55.124 54.840 0.188 0.000 0.907 199 L CB 0.589 42.760 42.059 0.185 0.000 1.164 199 L HN 0.199 nan 8.230 nan 0.000 0.482 200 V N 2.191 122.157 119.914 0.087 0.000 3.605 200 V HA 0.785 4.906 4.120 0.001 0.000 0.284 200 V C 0.645 176.782 176.094 0.072 0.000 1.386 200 V CA 0.538 62.881 62.300 0.071 0.000 1.053 200 V CB -0.353 31.509 31.823 0.063 0.000 0.857 200 V HN 0.961 nan 8.190 nan 0.000 0.436 201 G N -0.867 107.975 108.800 0.070 0.000 2.356 201 G HA2 0.472 4.433 3.960 0.001 0.000 0.294 201 G HA3 0.472 4.433 3.960 0.001 0.000 0.294 201 G C -1.300 173.650 174.900 0.083 0.000 1.423 201 G CA 0.195 45.345 45.100 0.083 0.000 0.806 201 G HN 0.370 nan 8.290 nan 0.000 0.527 202 T N -1.692 112.920 114.554 0.096 0.000 2.900 202 T HA 0.565 4.916 4.350 0.001 0.000 0.295 202 T C 1.580 176.347 174.700 0.112 0.000 1.044 202 T CA 0.697 62.864 62.100 0.112 0.000 0.995 202 T CB 1.496 70.415 68.868 0.085 0.000 1.072 202 T HN 1.542 nan 8.240 nan 0.000 0.473 203 S N 3.206 119.017 115.700 0.185 0.000 2.453 203 S HA 0.013 4.484 4.470 0.001 0.000 0.231 203 S C 0.880 175.457 174.600 -0.037 0.000 1.005 203 S CA 0.086 58.323 58.200 0.061 0.000 0.949 203 S CB -0.356 62.886 63.200 0.069 0.000 0.774 203 S HN 0.717 nan 8.310 nan 0.000 0.510 204 N N 0.524 119.245 118.700 0.035 0.000 2.405 204 N HA 0.056 4.796 4.740 0.001 0.000 0.260 204 N C 0.020 175.572 175.510 0.069 0.000 1.152 204 N CA -0.145 52.936 53.050 0.052 0.000 0.948 204 N CB 0.279 38.818 38.487 0.087 0.000 1.111 204 N HN 0.179 nan 8.380 nan 0.000 0.485 205 Y N 2.703 123.052 120.300 0.082 0.000 2.224 205 Y HA -0.207 4.343 4.550 0.001 0.000 0.289 205 Y C 2.066 178.008 175.900 0.069 0.000 1.146 205 Y CA 1.469 59.644 58.100 0.125 0.000 1.182 205 Y CB -0.185 38.356 38.460 0.136 0.000 0.983 205 Y HN 0.644 nan 8.280 nan 0.000 0.524 206 D N -0.445 120.078 120.400 0.205 0.000 2.097 206 D HA -0.170 4.471 4.640 0.001 0.000 0.195 206 D C 2.026 178.364 176.300 0.065 0.000 0.989 206 D CA 1.376 55.433 54.000 0.096 0.000 0.827 206 D CB -0.294 40.553 40.800 0.079 0.000 0.966 206 D HN 0.318 nan 8.370 nan 0.000 0.456 207 L N -0.079 121.200 121.223 0.093 0.000 2.141 207 L HA -0.006 4.335 4.340 0.001 0.000 0.209 207 L C 2.608 179.515 176.870 0.062 0.000 1.094 207 L CA 0.866 55.757 54.840 0.085 0.000 0.763 207 L CB -0.523 41.590 42.059 0.089 0.000 0.908 207 L HN 0.081 nan 8.230 nan 0.000 0.437 208 A N 0.312 123.186 122.820 0.089 0.000 1.902 208 A HA -0.248 4.072 4.320 0.001 0.000 0.217 208 A C 2.454 180.056 177.584 0.029 0.000 1.181 208 A CA 1.830 53.939 52.037 0.121 0.000 0.623 208 A CB -0.534 18.603 19.000 0.228 0.000 0.818 208 A HN 0.339 nan 8.150 nan 0.000 0.443 209 R N -0.482 119.911 120.500 -0.178 0.000 2.061 209 R HA -0.132 4.209 4.340 0.001 0.000 0.230 209 R C 2.420 178.581 176.300 -0.232 0.000 1.140 209 R CA 2.317 58.059 56.100 -0.596 0.000 0.940 209 R CB -0.591 29.163 30.300 -0.910 0.000 0.839 209 R HN 0.636 nan 8.270 nan 0.000 0.429 210 T N -1.468 113.020 114.554 -0.110 0.000 2.985 210 T HA 0.011 4.361 4.350 0.001 0.000 0.266 210 T C 1.780 176.491 174.700 0.018 0.000 1.076 210 T CA 0.745 62.828 62.100 -0.029 0.000 1.135 210 T CB -0.012 68.867 68.868 0.019 0.000 0.890 210 T HN 0.221 nan 8.240 nan 0.000 0.480 211 L N 0.468 121.706 121.223 0.024 0.000 2.607 211 L HA 0.518 4.859 4.340 0.001 0.000 0.228 211 L C 1.404 178.294 176.870 0.033 0.000 1.123 211 L CA 0.089 54.947 54.840 0.029 0.000 0.890 211 L CB -0.387 41.680 42.059 0.014 0.000 1.103 211 L HN 0.412 nan 8.230 nan 0.000 0.468 212 A N 1.009 123.850 122.820 0.036 0.000 2.734 212 A HA -0.186 4.135 4.320 0.001 0.000 0.296 212 A C -0.229 177.405 177.584 0.083 0.000 1.474 212 A CA 0.604 52.681 52.037 0.066 0.000 0.735 212 A CB -2.143 16.891 19.000 0.057 0.000 1.062 212 A HN 0.328 nan 8.150 nan 0.000 0.463 213 L N -0.688 120.595 121.223 0.099 0.000 2.354 213 L HA 0.759 5.099 4.340 0.001 0.000 0.269 213 L C 0.862 177.822 176.870 0.149 0.000 1.005 213 L CA -0.455 54.447 54.840 0.103 0.000 0.819 213 L CB 2.058 44.164 42.059 0.080 0.000 1.311 213 L HN 0.758 nan 8.230 nan 0.000 0.423 214 A N 3.850 126.752 122.820 0.138 0.000 2.524 214 A HA 0.388 4.709 4.320 0.001 0.000 0.250 214 A C -2.315 175.365 177.584 0.160 0.000 1.078 214 A CA -0.826 51.311 52.037 0.167 0.000 0.761 214 A CB -0.598 18.485 19.000 0.137 0.000 1.012 214 A HN 0.329 nan 8.150 nan 0.000 0.500 215 P HA 0.348 nan 4.420 nan 0.000 0.281 215 P C -0.521 176.801 177.300 0.036 0.000 1.252 215 P CA -0.017 63.104 63.100 0.035 0.000 0.778 215 P CB 1.137 32.804 31.700 -0.056 0.000 0.895 216 V N 0.227 120.140 119.914 -0.001 0.000 2.823 216 V HA 1.034 5.155 4.120 0.001 0.000 0.312 216 V C -0.089 176.010 176.094 0.009 0.000 1.072 216 V CA -0.783 61.554 62.300 0.063 0.000 0.937 216 V CB 1.499 33.429 31.823 0.178 0.000 1.013 216 V HN 0.912 nan 8.190 nan 0.000 0.430 217 G N 1.577 110.378 108.800 0.002 0.000 2.249 217 G HA2 0.452 4.412 3.960 0.001 0.000 0.252 217 G HA3 0.452 4.412 3.960 0.001 0.000 0.252 217 G C -0.743 174.176 174.900 0.033 0.000 1.697 217 G CA 0.199 45.267 45.100 -0.054 0.000 0.916 217 G HN 0.999 nan 8.290 nan 0.000 0.725 218 T N 0.787 115.313 114.554 -0.047 0.000 3.066 218 T HA 0.383 4.733 4.350 0.001 0.000 0.176 218 T C 0.872 175.430 174.700 -0.238 0.000 0.826 218 T CA 0.172 62.257 62.100 -0.026 0.000 1.280 218 T CB -0.070 68.752 68.868 -0.076 0.000 2.214 218 T HN 0.616 nan 8.240 nan 0.000 0.399 219 Q N 0.009 119.471 119.800 -0.563 0.000 2.169 219 Q HA 0.767 5.108 4.340 0.001 0.000 0.234 219 Q C -0.923 174.788 176.000 -0.482 0.000 0.980 219 Q CA -0.938 54.421 55.803 -0.740 0.000 0.941 219 Q CB 1.645 29.887 28.738 -0.827 0.000 1.199 219 Q HN 0.626 nan 8.270 nan 0.000 0.496 220 A N -0.640 122.011 122.820 -0.283 0.000 2.569 220 A HA 0.391 4.712 4.320 0.001 0.000 0.290 220 A C -0.177 177.393 177.584 -0.023 0.000 1.136 220 A CA -0.645 51.196 52.037 -0.327 0.000 0.710 220 A CB 0.682 19.520 19.000 -0.270 0.000 1.303 220 A HN 0.860 nan 8.150 nan 0.000 0.413 221 H N 0.128 119.249 119.070 0.084 0.000 2.422 221 H HA -0.147 4.409 4.556 0.001 0.000 0.298 221 H C 1.736 177.231 175.328 0.278 0.000 1.098 221 H CA 1.942 58.097 56.048 0.178 0.000 1.315 221 H CB 0.015 29.800 29.762 0.037 0.000 1.382 221 H HN 0.932 nan 8.280 nan 0.000 0.523 222 E N 0.612 121.040 120.200 0.378 0.000 2.136 222 E HA -0.228 4.123 4.350 0.001 0.000 0.202 222 E C 2.173 179.050 176.600 0.460 0.000 1.019 222 E CA 1.228 57.857 56.400 0.382 0.000 0.819 222 E CB -0.265 29.721 29.700 0.478 0.000 0.739 222 E HN 0.584 nan 8.360 nan 0.000 0.458 223 W N 0.025 121.513 121.300 0.314 0.000 2.355 223 W HA -0.228 4.432 4.660 0.001 0.000 0.309 223 W C 1.523 178.131 176.519 0.147 0.000 1.206 223 W CA 1.092 58.608 57.345 0.284 0.000 1.284 223 W CB -0.342 29.119 29.460 0.001 0.000 1.145 223 W HN 0.118 nan 8.180 nan 0.000 0.502 224 F N 0.986 121.091 119.950 0.258 0.000 2.206 224 F HA -0.163 4.364 4.527 0.001 0.000 0.298 224 F C 2.737 178.566 175.800 0.049 0.000 1.090 224 F CA 1.682 59.743 58.000 0.101 0.000 1.323 224 F CB -1.056 38.012 39.000 0.113 0.000 1.028 224 F HN -0.108 nan 8.300 nan 0.000 0.492 225 Q N 0.056 119.987 119.800 0.218 0.000 2.084 225 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 225 Q C 2.545 178.492 176.000 -0.088 0.000 0.978 225 Q CA 1.403 57.245 55.803 0.064 0.000 0.844 225 Q CB -0.454 28.317 28.738 0.054 0.000 0.898 225 Q HN 0.435 nan 8.270 nan 0.000 0.426 226 A N 0.379 123.075 122.820 -0.208 0.000 1.933 226 A HA -0.226 4.094 4.320 0.001 0.000 0.218 226 A C 1.508 178.794 177.584 -0.497 0.000 1.175 226 A CA 1.722 53.443 52.037 -0.527 0.000 0.628 226 A CB -0.791 17.553 19.000 -1.093 0.000 0.814 226 A HN 0.387 nan 8.150 nan 0.000 0.444 227 H N -0.532 118.309 119.070 -0.382 0.000 2.489 227 H HA -0.087 4.470 4.556 0.001 0.000 0.293 227 H C 2.153 177.367 175.328 -0.190 0.000 1.066 227 H CA 1.577 57.419 56.048 -0.344 0.000 1.305 227 H CB -0.083 29.441 29.762 -0.396 0.000 1.386 227 H HN 0.635 nan 8.280 nan 0.000 0.551 228 Q N -0.232 119.538 119.800 -0.051 0.000 2.197 228 Q HA -0.171 4.170 4.340 0.001 0.000 0.207 228 Q C 1.230 177.183 176.000 -0.079 0.000 0.984 228 Q CA 1.222 57.002 55.803 -0.037 0.000 0.869 228 Q CB 0.243 28.965 28.738 -0.028 0.000 0.906 228 Q HN 0.526 nan 8.270 nan 0.000 0.426 229 Q N -0.719 118.989 119.800 -0.152 0.000 2.217 229 Q HA 0.155 4.495 4.340 0.001 0.000 0.217 229 Q C 1.289 177.188 176.000 -0.169 0.000 0.844 229 Q CA 0.259 55.974 55.803 -0.147 0.000 0.957 229 Q CB 1.296 29.938 28.738 -0.161 0.000 1.127 229 Q HN 0.540 nan 8.270 nan 0.000 0.503 230 I N -3.686 116.742 120.570 -0.237 0.000 4.102 230 I HA 0.378 4.549 4.170 0.001 0.000 0.325 230 I C 0.026 176.074 176.117 -0.115 0.000 1.471 230 I CA -0.336 60.823 61.300 -0.235 0.000 1.133 230 I CB 0.794 38.499 38.000 -0.491 0.000 1.184 230 I HN -0.278 nan 8.210 nan 0.000 0.451 231 S N 2.368 118.039 115.700 -0.047 0.000 2.646 231 S HA 0.537 5.008 4.470 0.001 0.000 0.276 231 S C -2.271 172.359 174.600 0.050 0.000 1.222 231 S CA -0.785 57.447 58.200 0.053 0.000 1.014 231 S CB 0.960 64.209 63.200 0.081 0.000 0.991 231 S HN 0.101 nan 8.310 nan 0.000 0.533 232 P HA 0.117 nan 4.420 nan 0.000 0.267 232 P C 0.738 178.063 177.300 0.043 0.000 1.200 232 P CA 0.065 63.199 63.100 0.057 0.000 0.772 232 P CB 0.158 31.898 31.700 0.066 0.000 0.855 233 T N 1.685 116.258 114.554 0.033 0.000 2.653 233 T HA -0.175 4.175 4.350 0.001 0.000 0.268 233 T C 1.392 176.108 174.700 0.028 0.000 1.035 233 T CA 1.525 63.640 62.100 0.025 0.000 1.154 233 T CB -0.601 68.279 68.868 0.020 0.000 0.862 233 T HN 0.365 nan 8.240 nan 0.000 0.441 234 L N 0.259 121.501 121.223 0.032 0.000 2.611 234 L HA 0.375 4.716 4.340 0.001 0.000 0.229 234 L C 1.007 177.901 176.870 0.039 0.000 1.137 234 L CA -0.552 54.307 54.840 0.031 0.000 0.901 234 L CB -0.372 41.704 42.059 0.028 0.000 1.098 234 L HN 0.144 nan 8.230 nan 0.000 0.456 235 A N -0.205 122.643 122.820 0.047 0.000 2.295 235 A HA 0.448 4.769 4.320 0.001 0.000 0.318 235 A C -0.150 177.471 177.584 0.061 0.000 1.134 235 A CA -0.537 51.535 52.037 0.060 0.000 0.827 235 A CB 0.432 19.477 19.000 0.075 0.000 1.136 235 A HN 0.106 nan 8.150 nan 0.000 0.493 236 N N 1.116 119.858 118.700 0.070 0.000 2.420 236 N HA 0.119 4.859 4.740 0.001 0.000 0.262 236 N C 1.496 177.057 175.510 0.085 0.000 1.144 236 N CA 0.701 53.795 53.050 0.074 0.000 0.952 236 N CB 1.254 39.788 38.487 0.078 0.000 1.081 236 N HN 0.698 nan 8.380 nan 0.000 0.480 237 S N 2.428 118.176 115.700 0.081 0.000 2.399 237 S HA -0.206 4.265 4.470 0.001 0.000 0.231 237 S C 1.359 176.013 174.600 0.090 0.000 1.022 237 S CA 1.015 59.268 58.200 0.089 0.000 0.983 237 S CB -0.073 63.178 63.200 0.085 0.000 0.803 237 S HN 0.600 nan 8.310 nan 0.000 0.480 238 Q N 0.822 120.705 119.800 0.138 0.000 2.079 238 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 238 Q C 2.510 178.580 176.000 0.116 0.000 0.974 238 Q CA 1.408 57.342 55.803 0.217 0.000 0.840 238 Q CB -0.223 28.633 28.738 0.197 0.000 0.898 238 Q HN 0.727 nan 8.270 nan 0.000 0.430 239 R N 0.470 121.032 120.500 0.104 0.000 2.081 239 R HA -0.125 4.216 4.340 0.001 0.000 0.235 239 R C 2.099 178.498 176.300 0.164 0.000 1.131 239 R CA 1.208 57.415 56.100 0.179 0.000 0.960 239 R CB -0.144 30.308 30.300 0.253 0.000 0.856 239 R HN 0.047 nan 8.270 nan 0.000 0.436 240 V N 1.382 121.351 119.914 0.092 0.000 2.295 240 V HA -0.242 3.879 4.120 0.001 0.000 0.246 240 V C 2.581 178.581 176.094 -0.157 0.000 1.049 240 V CA 1.960 64.292 62.300 0.054 0.000 1.024 240 V CB -0.904 30.980 31.823 0.103 0.000 0.648 240 V HN 0.586 nan 8.190 nan 0.000 0.447 241 A N -0.160 122.380 122.820 -0.466 0.000 1.883 241 A HA -0.191 4.130 4.320 0.001 0.000 0.217 241 A C 2.231 179.783 177.584 -0.054 0.000 1.186 241 A CA 2.026 53.536 52.037 -0.877 0.000 0.624 241 A CB -0.587 17.781 19.000 -1.053 0.000 0.822 241 A HN 0.511 nan 8.150 nan 0.000 0.444 242 L N -1.340 119.872 121.223 -0.018 0.000 2.056 242 L HA -0.219 4.122 4.340 0.001 0.000 0.207 242 L C 2.874 179.880 176.870 0.225 0.000 1.078 242 L CA 1.714 56.559 54.840 0.009 0.000 0.749 242 L CB -0.467 41.171 42.059 -0.702 0.000 0.901 242 L HN 0.461 nan 8.230 nan 0.000 0.433 243 Q N -0.004 119.961 119.800 0.274 0.000 2.046 243 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 243 Q C 2.116 178.300 176.000 0.307 0.000 0.975 243 Q CA 1.754 57.817 55.803 0.433 0.000 0.836 243 Q CB -0.280 28.701 28.738 0.406 0.000 0.896 243 Q HN 0.274 nan 8.270 nan 0.000 0.428 244 V N 0.029 120.105 119.914 0.269 0.000 2.427 244 V HA -0.215 3.906 4.120 0.001 0.000 0.248 244 V C 1.905 178.159 176.094 0.266 0.000 1.051 244 V CA 1.687 64.104 62.300 0.195 0.000 1.048 244 V CB -0.793 31.170 31.823 0.234 0.000 0.666 244 V HN 0.583 nan 8.190 nan 0.000 0.456 245 W N 0.322 121.806 121.300 0.305 0.000 2.358 245 W HA -0.154 4.507 4.660 0.001 0.000 0.303 245 W C 2.094 178.667 176.519 0.089 0.000 1.208 245 W CA 1.487 58.919 57.345 0.145 0.000 1.274 245 W CB -0.162 29.393 29.460 0.158 0.000 1.138 245 W HN 0.244 nan 8.180 nan 0.000 0.515 246 L N 0.414 121.792 121.223 0.258 0.000 2.083 246 L HA -0.242 4.098 4.340 0.001 0.000 0.209 246 L C 2.150 179.009 176.870 -0.017 0.000 1.083 246 L CA 1.457 56.336 54.840 0.066 0.000 0.752 246 L CB -0.946 41.197 42.059 0.139 0.000 0.899 246 L HN -0.168 nan 8.230 nan 0.000 0.433 247 D N -0.223 120.185 120.400 0.012 0.000 2.144 247 D HA -0.211 4.430 4.640 0.001 0.000 0.199 247 D C 2.059 178.290 176.300 -0.114 0.000 0.984 247 D CA 1.137 55.129 54.000 -0.013 0.000 0.834 247 D CB 0.054 40.889 40.800 0.057 0.000 0.955 247 D HN 0.266 nan 8.370 nan 0.000 0.465 248 E N -0.483 119.563 120.200 -0.257 0.000 2.072 248 E HA -0.105 4.246 4.350 0.001 0.000 0.190 248 E C -0.094 175.994 176.600 -0.852 0.000 0.982 248 E CA 0.843 56.906 56.400 -0.561 0.000 0.803 248 E CB 0.005 29.196 29.700 -0.848 0.000 0.755 248 E HN 0.344 nan 8.360 nan 0.000 0.453 249 Y N -0.747 119.305 120.300 -0.413 0.000 2.787 249 Y HA 0.303 4.854 4.550 0.001 0.000 0.352 249 Y C -1.972 173.780 175.900 -0.247 0.000 1.027 249 Y CA -2.225 55.643 58.100 -0.385 0.000 1.219 249 Y CB 1.679 39.770 38.460 -0.614 0.000 1.110 249 Y HN 0.091 nan 8.280 nan 0.000 0.614 250 P HA -0.113 nan 4.420 nan 0.000 0.218 250 P C 0.523 177.801 177.300 -0.037 0.000 1.149 250 P CA 1.536 64.607 63.100 -0.049 0.000 0.817 250 P CB 0.392 32.063 31.700 -0.048 0.000 0.785 251 N N -1.722 116.967 118.700 -0.019 0.000 2.390 251 N HA 0.094 4.835 4.740 0.001 0.000 0.259 251 N C -0.697 174.816 175.510 0.004 0.000 1.395 251 N CA -0.228 52.815 53.050 -0.012 0.000 0.852 251 N CB 0.453 38.931 38.487 -0.014 0.000 1.371 251 N HN 0.123 nan 8.380 nan 0.000 0.491 252 Q N -0.970 118.836 119.800 0.011 0.000 2.590 252 Q HA 0.421 4.762 4.340 0.001 0.000 0.295 252 Q C -0.437 175.540 176.000 -0.038 0.000 0.973 252 Q CA -0.955 54.858 55.803 0.015 0.000 0.768 252 Q CB 1.349 30.120 28.738 0.055 0.000 1.479 252 Q HN -0.011 nan 8.270 nan 0.000 0.419 253 L N -0.291 120.895 121.223 -0.062 0.000 3.737 253 L HA -0.224 4.117 4.340 0.001 0.000 0.418 253 L C 0.534 177.537 176.870 0.222 0.000 1.216 253 L CA 0.707 55.513 54.840 -0.058 0.000 0.915 253 L CB -1.419 40.401 42.059 -0.398 0.000 1.834 253 L HN 1.006 nan 8.230 nan 0.000 0.943 254 G N 0.759 109.664 108.800 0.174 0.000 3.741 254 G HA2 0.456 4.417 3.960 0.001 0.000 0.263 254 G HA3 0.456 4.417 3.960 0.001 0.000 0.263 254 G C 0.316 175.479 174.900 0.439 0.000 1.175 254 G CA -0.233 45.017 45.100 0.249 0.000 1.642 254 G HN 0.230 nan 8.290 nan 0.000 0.644 255 I N 1.570 122.347 120.570 0.344 0.000 2.362 255 I HA 0.419 4.589 4.170 0.001 0.000 0.289 255 I C 0.348 176.528 176.117 0.104 0.000 0.994 255 I CA -1.295 60.138 61.300 0.222 0.000 1.158 255 I CB 1.280 39.323 38.000 0.072 0.000 1.315 255 I HN 0.174 nan 8.210 nan 0.000 0.451 256 A N 7.083 129.899 122.820 -0.007 0.000 2.289 256 A HA 0.508 4.829 4.320 0.001 0.000 0.298 256 A C -0.442 176.960 177.584 -0.304 0.000 1.208 256 A CA -0.473 51.428 52.037 -0.226 0.000 0.845 256 A CB 0.565 19.314 19.000 -0.418 0.000 1.125 256 A HN 0.625 nan 8.150 nan 0.000 0.517 257 L N 3.688 124.733 121.223 -0.296 0.000 2.367 257 L HA 0.546 4.886 4.340 0.001 0.000 0.275 257 L C 0.753 177.199 176.870 -0.707 0.000 1.129 257 L CA 0.698 55.274 54.840 -0.439 0.000 0.839 257 L CB 0.900 42.697 42.059 -0.437 0.000 1.133 257 L HN 0.808 nan 8.230 nan 0.000 0.453 258 T N 0.693 114.845 114.554 -0.670 0.000 2.950 258 T HA 0.600 4.951 4.350 0.001 0.000 0.288 258 T C -0.692 173.756 174.700 -0.419 0.000 1.035 258 T CA -0.865 60.772 62.100 -0.772 0.000 1.028 258 T CB 1.635 70.120 68.868 -0.639 0.000 1.109 258 T HN 0.584 nan 8.240 nan 0.000 0.514 259 D N -0.496 119.690 120.400 -0.356 0.000 2.738 259 D HA 0.287 4.928 4.640 0.001 0.000 0.237 259 D C 1.322 177.504 176.300 -0.196 0.000 1.123 259 D CA -0.862 53.002 54.000 -0.227 0.000 0.856 259 D CB 1.930 42.600 40.800 -0.216 0.000 1.552 259 D HN 0.822 nan 8.370 nan 0.000 0.480 260 C N 2.051 121.244 119.300 -0.180 0.000 2.437 260 C HA 0.082 4.542 4.460 0.001 0.000 0.283 260 C C 2.337 177.286 174.990 -0.069 0.000 1.424 260 C CA -0.031 58.931 59.018 -0.094 0.000 1.782 260 C CB -1.335 26.353 27.740 -0.086 0.000 1.833 260 C HN 0.625 nan 8.230 nan 0.000 0.532 261 I N 2.172 122.685 120.570 -0.095 0.000 2.406 261 I HA -0.004 4.166 4.170 0.001 0.000 0.249 261 I C 1.809 177.897 176.117 -0.049 0.000 1.122 261 I CA 1.591 62.852 61.300 -0.066 0.000 1.431 261 I CB -0.274 37.680 38.000 -0.075 0.000 1.087 261 I HN 0.582 nan 8.210 nan 0.000 0.424 265 A N 0.917 123.760 122.820 0.038 0.000 1.930 265 A HA -0.075 4.245 4.320 0.001 0.000 0.217 265 A C 1.995 179.619 177.584 0.066 0.000 1.175 265 A CA 1.429 53.494 52.037 0.047 0.000 0.627 265 A CB -0.878 18.148 19.000 0.043 0.000 0.815 265 A HN 0.229 nan 8.150 nan 0.000 0.443 266 F N 0.812 120.708 119.950 -0.089 0.000 2.095 266 F HA -0.177 4.351 4.527 0.001 0.000 0.298 266 F C 1.891 177.629 175.800 -0.102 0.000 1.104 266 F CA 1.765 59.693 58.000 -0.122 0.000 1.232 266 F CB -0.297 38.553 39.000 -0.250 0.000 0.987 266 F HN 0.144 nan 8.300 nan 0.000 0.475 267 L N 0.131 121.409 121.223 0.092 0.000 2.079 267 L HA -0.245 4.095 4.340 0.001 0.000 0.210 267 L C 2.620 179.469 176.870 -0.035 0.000 1.081 267 L CA 1.601 56.354 54.840 -0.144 0.000 0.752 267 L CB -0.704 41.161 42.059 -0.323 0.000 0.896 267 L HN 0.137 nan 8.230 nan 0.000 0.433 268 R N -0.525 119.987 120.500 0.020 0.000 2.120 268 R HA -0.164 4.177 4.340 0.001 0.000 0.234 268 R C 1.757 178.104 176.300 0.079 0.000 1.123 268 R CA 1.302 57.443 56.100 0.068 0.000 0.975 268 R CB -0.302 30.028 30.300 0.050 0.000 0.866 268 R HN 0.328 nan 8.270 nan 0.000 0.446 269 D N 0.001 120.425 120.400 0.040 0.000 2.305 269 D HA -0.074 4.566 4.640 0.001 0.000 0.206 269 D C -0.117 176.298 176.300 0.191 0.000 0.974 269 D CA 0.184 54.232 54.000 0.080 0.000 0.871 269 D CB 0.131 40.944 40.800 0.021 0.000 0.947 269 D HN -0.034 nan 8.370 nan 0.000 0.516 270 F N 3.083 122.956 119.950 -0.129 0.000 2.651 270 F HA 0.099 4.627 4.527 0.001 0.000 0.367 270 F C 0.245 176.189 175.800 0.240 0.000 1.225 270 F CA -1.043 56.939 58.000 -0.030 0.000 1.310 270 F CB -0.775 38.045 39.000 -0.301 0.000 1.724 270 F HN -0.132 nan 8.300 nan 0.000 0.662 271 D N 0.833 121.300 120.400 0.111 0.000 2.414 271 D HA -0.042 4.598 4.640 0.001 0.000 0.251 271 D C 1.601 177.837 176.300 -0.106 0.000 1.252 271 D CA -0.485 53.516 54.000 0.002 0.000 0.999 271 D CB 0.283 41.048 40.800 -0.058 0.000 1.093 271 D HN 0.273 nan 8.370 nan 0.000 0.515 272 L N 0.326 121.491 121.223 -0.098 0.000 2.051 272 L HA -0.176 4.164 4.340 0.001 0.000 0.214 272 L C 2.219 179.025 176.870 -0.107 0.000 1.076 272 L CA 2.666 57.449 54.840 -0.095 0.000 0.758 272 L CB -1.245 40.769 42.059 -0.075 0.000 0.890 272 L HN 0.590 nan 8.230 nan 0.000 0.433 273 A N -1.133 121.596 122.820 -0.153 0.000 1.858 273 A HA -0.216 4.104 4.320 0.001 0.000 0.216 273 A C 2.111 179.648 177.584 -0.077 0.000 1.190 273 A CA 1.984 53.926 52.037 -0.159 0.000 0.617 273 A CB -1.045 17.792 19.000 -0.273 0.000 0.827 273 A HN 0.432 nan 8.150 nan 0.000 0.443 274 F N 0.104 119.970 119.950 -0.140 0.000 2.134 274 F HA -0.049 4.479 4.527 0.001 0.000 0.299 274 F C 2.853 178.441 175.800 -0.352 0.000 1.097 274 F CA 0.465 58.378 58.000 -0.145 0.000 1.264 274 F CB -1.048 37.788 39.000 -0.272 0.000 1.001 274 F HN 0.266 nan 8.300 nan 0.000 0.479 275 A N -0.103 122.425 122.820 -0.487 0.000 1.972 275 A HA -0.174 4.146 4.320 0.001 0.000 0.219 275 A C 2.145 179.800 177.584 0.118 0.000 1.169 275 A CA 1.762 53.601 52.037 -0.330 0.000 0.635 275 A CB -0.655 18.279 19.000 -0.110 0.000 0.810 275 A HN 0.331 nan 8.150 nan 0.000 0.446 276 N N -0.424 118.310 118.700 0.056 0.000 2.250 276 N HA -0.043 4.698 4.740 0.001 0.000 0.181 276 N C 1.830 177.399 175.510 0.099 0.000 1.017 276 N CA 0.883 53.975 53.050 0.069 0.000 0.866 276 N CB -0.292 38.207 38.487 0.021 0.000 0.985 276 N HN 0.499 nan 8.380 nan 0.000 0.429 277 R N -0.633 119.944 120.500 0.128 0.000 2.119 277 R HA 0.031 4.372 4.340 0.001 0.000 0.222 277 R C 0.204 176.560 176.300 0.094 0.000 1.088 277 R CA 0.365 56.522 56.100 0.095 0.000 0.984 277 R CB -0.084 30.267 30.300 0.084 0.000 0.884 277 R HN 0.217 nan 8.270 nan 0.000 0.447 278 Y N 1.146 121.588 120.300 0.236 0.000 2.346 278 Y HA -0.034 4.516 4.550 0.001 0.000 0.330 278 Y C 1.445 177.492 175.900 0.245 0.000 1.178 278 Y CA -0.067 58.213 58.100 0.301 0.000 1.331 278 Y CB 0.997 39.749 38.460 0.487 0.000 1.253 278 Y HN -0.115 nan 8.280 nan 0.000 0.529 279 Q N 1.436 121.435 119.800 0.333 0.000 2.311 279 Q HA 0.213 4.553 4.340 0.001 0.000 0.203 279 Q C 0.732 176.870 176.000 0.230 0.000 0.954 279 Q CA 0.837 56.768 55.803 0.213 0.000 0.885 279 Q CB 0.384 29.206 28.738 0.141 0.000 0.963 279 Q HN 0.891 nan 8.270 nan 0.000 0.471 280 G N -1.608 107.397 108.800 0.341 0.000 2.321 280 G HA2 0.463 4.424 3.960 0.001 0.000 0.296 280 G HA3 0.463 4.424 3.960 0.001 0.000 0.296 280 G C -2.013 173.015 174.900 0.215 0.000 1.287 280 G CA -1.018 44.251 45.100 0.281 0.000 0.846 280 G HN -0.004 nan 8.290 nan 0.000 0.508 281 L N -0.214 121.068 121.223 0.098 0.000 2.388 281 L HA 0.753 5.094 4.340 0.001 0.000 0.264 281 L C -0.039 176.861 176.870 0.051 0.000 0.998 281 L CA -0.931 53.902 54.840 -0.012 0.000 0.817 281 L CB 2.673 44.659 42.059 -0.121 0.000 1.338 281 L HN 0.658 nan 8.230 nan 0.000 0.414 282 R N 1.179 121.635 120.500 -0.074 0.000 2.562 282 R HA 0.418 4.759 4.340 0.001 0.000 0.298 282 R C -1.201 174.821 176.300 -0.463 0.000 0.961 282 R CA -0.561 55.405 56.100 -0.223 0.000 0.881 282 R CB 1.326 31.489 30.300 -0.228 0.000 1.159 282 R HN 0.640 nan 8.270 nan 0.000 0.450 283 H N 2.585 121.055 119.070 -0.999 0.000 2.469 283 H HA 0.244 4.800 4.556 0.001 0.000 0.342 283 H C -1.062 173.887 175.328 -0.632 0.000 1.115 283 H CA -0.269 54.965 56.048 -1.358 0.000 1.204 283 H CB 2.105 30.490 29.762 -2.295 0.000 1.492 283 H HN 0.753 nan 8.280 nan 0.000 0.499 284 D N 2.228 122.017 120.400 -1.019 0.000 2.497 284 D HA 0.069 4.709 4.640 0.001 0.000 0.256 284 D C -0.910 175.050 176.300 -0.567 0.000 1.273 284 D CA 0.290 53.963 54.000 -0.546 0.000 0.812 284 D CB 0.686 41.357 40.800 -0.214 0.000 1.190 284 D HN 0.573 nan 8.370 nan 0.000 0.524 285 S N -1.339 113.802 115.700 -0.931 0.000 2.558 285 S HA 0.662 5.133 4.470 0.001 0.000 0.277 285 S C 0.234 174.642 174.600 -0.320 0.000 1.143 285 S CA -0.291 57.626 58.200 -0.472 0.000 0.865 285 S CB 1.461 64.468 63.200 -0.322 0.000 1.102 285 S HN 0.535 nan 8.310 nan 0.000 0.454 286 G N 1.402 110.161 108.800 -0.068 0.000 2.828 286 G HA2 0.012 3.972 3.960 0.001 0.000 0.463 286 G HA3 0.012 3.972 3.960 0.001 0.000 0.463 286 G C -1.269 173.776 174.900 0.241 0.000 1.394 286 G CA -0.325 44.818 45.100 0.073 0.000 0.862 286 G HN 0.999 nan 8.290 nan 0.000 0.540 287 D N 1.929 122.449 120.400 0.200 0.000 2.434 287 D HA 0.305 4.945 4.640 0.001 0.000 0.252 287 D C -0.343 176.095 176.300 0.230 0.000 1.185 287 D CA -0.658 53.457 54.000 0.192 0.000 0.886 287 D CB 1.350 42.232 40.800 0.138 0.000 1.148 287 D HN 0.207 nan 8.370 nan 0.000 0.483 288 P HA -0.089 nan 4.420 nan 0.000 0.221 288 P C 1.469 178.931 177.300 0.269 0.000 1.150 288 P CA 0.421 63.484 63.100 -0.061 0.000 0.800 288 P CB 0.554 32.162 31.700 -0.153 0.000 0.787 289 I N 0.984 121.667 120.570 0.187 0.000 2.193 289 I HA -0.149 4.022 4.170 0.001 0.000 0.240 289 I C 2.645 178.930 176.117 0.280 0.000 1.084 289 I CA 1.310 62.713 61.300 0.172 0.000 1.365 289 I CB -1.693 36.239 38.000 -0.114 0.000 1.064 289 I HN 0.102 nan 8.210 nan 0.000 0.410 290 E N 0.111 120.436 120.200 0.208 0.000 2.085 290 E HA -0.296 4.054 4.350 0.001 0.000 0.194 290 E C 2.327 179.062 176.600 0.225 0.000 0.994 290 E CA 1.650 58.163 56.400 0.190 0.000 0.801 290 E CB -0.297 29.493 29.700 0.150 0.000 0.743 290 E HN 0.501 nan 8.360 nan 0.000 0.453 291 W N 0.933 122.286 121.300 0.089 0.000 2.354 291 W HA -0.070 4.591 4.660 0.002 0.000 0.315 291 W C 2.171 178.695 176.519 0.009 0.000 1.206 291 W CA 2.398 59.768 57.345 0.042 0.000 1.290 291 W CB -0.773 28.732 29.460 0.075 0.000 1.152 291 W HN 0.128 nan 8.180 nan 0.000 0.489 292 G N 0.090 109.046 108.800 0.260 0.000 2.418 292 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 292 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 292 G C 1.362 176.263 174.900 0.002 0.000 1.158 292 G CA 1.214 46.236 45.100 -0.130 0.000 0.771 292 G HN 0.290 nan 8.290 nan 0.000 0.545 293 E N 0.693 121.068 120.200 0.291 0.000 2.106 293 E HA -0.039 4.311 4.350 0.001 0.000 0.192 293 E C 2.455 179.082 176.600 0.044 0.000 0.984 293 E CA 0.561 57.105 56.400 0.240 0.000 0.806 293 E CB -0.194 29.654 29.700 0.246 0.000 0.750 293 E HN 0.412 nan 8.360 nan 0.000 0.458 294 K N 0.656 121.025 120.400 -0.051 0.000 2.057 294 K HA -0.088 4.233 4.320 0.001 0.000 0.207 294 K C 2.170 178.636 176.600 -0.223 0.000 1.049 294 K CA 1.132 57.345 56.287 -0.123 0.000 0.931 294 K CB -0.115 32.284 32.500 -0.169 0.000 0.714 294 K HN 0.030 nan 8.250 nan 0.000 0.440 295 A N 1.568 124.123 122.820 -0.441 0.000 1.858 295 A HA -0.159 4.161 4.320 0.001 0.000 0.216 295 A C 2.127 179.559 177.584 -0.254 0.000 1.190 295 A CA 1.326 53.042 52.037 -0.535 0.000 0.617 295 A CB -0.609 17.863 19.000 -0.880 0.000 0.827 295 A HN 0.180 nan 8.150 nan 0.000 0.443 296 I N -0.182 120.342 120.570 -0.076 0.000 2.163 296 I HA -0.315 3.855 4.170 0.001 0.000 0.243 296 I C 2.983 179.161 176.117 0.101 0.000 1.085 296 I CA 1.148 62.517 61.300 0.114 0.000 1.347 296 I CB -0.343 37.740 38.000 0.137 0.000 1.044 296 I HN 0.374 nan 8.210 nan 0.000 0.408 297 A N -0.062 122.787 122.820 0.049 0.000 1.902 297 A HA -0.314 4.006 4.320 0.001 0.000 0.217 297 A C 2.171 179.787 177.584 0.054 0.000 1.181 297 A CA 2.157 54.224 52.037 0.051 0.000 0.623 297 A CB -1.001 18.023 19.000 0.041 0.000 0.818 297 A HN 0.527 nan 8.150 nan 0.000 0.443 298 H N -1.862 117.155 119.070 -0.088 0.000 2.353 298 H HA -0.180 4.377 4.556 0.001 0.000 0.300 298 H C 1.764 177.064 175.328 -0.047 0.000 1.090 298 H CA 2.286 58.273 56.048 -0.101 0.000 1.327 298 H CB -0.307 29.340 29.762 -0.191 0.000 1.383 298 H HN 0.525 nan 8.280 nan 0.000 0.508 299 Y N 1.029 121.364 120.300 0.058 0.000 2.165 299 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 299 Y C 2.581 178.452 175.900 -0.048 0.000 1.155 299 Y CA 1.661 59.761 58.100 -0.001 0.000 1.164 299 Y CB -0.494 37.992 38.460 0.043 0.000 0.978 299 Y HN 0.408 nan 8.280 nan 0.000 0.513 300 E N -0.002 120.275 120.200 0.129 0.000 2.077 300 E HA -0.234 4.117 4.350 0.001 0.000 0.193 300 E C 2.195 178.800 176.600 0.008 0.000 0.989 300 E CA 1.214 57.650 56.400 0.059 0.000 0.800 300 E CB -0.178 29.553 29.700 0.052 0.000 0.746 300 E HN 0.348 nan 8.360 nan 0.000 0.452 301 K N 0.960 121.345 120.400 -0.025 0.000 2.103 301 K HA -0.152 4.169 4.320 0.001 0.000 0.207 301 K C 1.832 178.382 176.600 -0.084 0.000 1.048 301 K CA 1.045 57.297 56.287 -0.057 0.000 0.930 301 K CB -0.011 32.444 32.500 -0.075 0.000 0.716 301 K HN 0.131 nan 8.250 nan 0.000 0.444 302 L N -0.436 120.714 121.223 -0.122 0.000 2.554 302 L HA 0.113 4.453 4.340 0.001 0.000 0.226 302 L C 1.044 177.892 176.870 -0.036 0.000 1.137 302 L CA 0.473 55.252 54.840 -0.101 0.000 0.863 302 L CB 0.068 42.045 42.059 -0.137 0.000 0.985 302 L HN 0.541 nan 8.230 nan 0.000 0.451 303 G N 1.148 109.940 108.800 -0.013 0.000 2.149 303 G HA2 -0.270 3.691 3.960 0.001 0.000 0.235 303 G HA3 -0.270 3.691 3.960 0.001 0.000 0.235 303 G C 0.051 174.955 174.900 0.006 0.000 1.018 303 G CA -0.172 44.926 45.100 -0.004 0.000 0.728 303 G HN 0.286 nan 8.290 nan 0.000 0.508 304 I N 0.494 121.084 120.570 0.034 0.000 2.428 304 I HA 0.287 4.457 4.170 0.001 0.000 0.296 304 I C 0.108 176.219 176.117 -0.010 0.000 0.985 304 I CA -0.820 60.490 61.300 0.016 0.000 1.260 304 I CB 1.348 39.387 38.000 0.066 0.000 1.389 304 I HN 0.052 nan 8.210 nan 0.000 0.484 305 D N 8.242 128.609 120.400 -0.055 0.000 2.338 305 D HA 0.212 4.853 4.640 0.001 0.000 0.255 305 D C -2.258 173.970 176.300 -0.121 0.000 1.237 305 D CA -1.601 52.362 54.000 -0.061 0.000 0.883 305 D CB 0.795 41.561 40.800 -0.055 0.000 1.087 305 D HN 0.087 nan 8.370 nan 0.000 0.485 309 K N 1.430 121.722 120.400 -0.181 0.000 2.280 309 K HA 0.574 4.895 4.320 0.001 0.000 0.234 309 K C -0.294 176.266 176.600 -0.067 0.000 1.028 309 K CA -0.740 55.430 56.287 -0.194 0.000 0.882 309 K CB 2.226 34.377 32.500 -0.581 0.000 1.194 309 K HN -0.018 nan 8.250 nan 0.000 0.458 310 V N -1.230 118.686 119.914 0.004 0.000 2.638 310 V HA 0.557 4.677 4.120 0.001 0.000 0.306 310 V C -0.810 175.295 176.094 0.017 0.000 1.052 310 V CA -1.015 61.293 62.300 0.015 0.000 0.885 310 V CB 1.487 33.320 31.823 0.017 0.000 0.999 310 V HN 0.531 nan 8.190 nan 0.000 0.424 311 L N 4.970 126.171 121.223 -0.037 0.000 2.282 311 L HA 0.670 5.010 4.340 0.001 0.000 0.288 311 L C -0.454 176.279 176.870 -0.228 0.000 1.033 311 L CA -0.852 53.918 54.840 -0.118 0.000 0.807 311 L CB 1.827 43.766 42.059 -0.200 0.000 1.209 311 L HN 0.537 nan 8.230 nan 0.000 0.423 312 V N 3.651 123.413 119.914 -0.254 0.000 2.370 312 V HA 0.373 4.494 4.120 0.001 0.000 0.279 312 V C -0.350 175.486 176.094 -0.431 0.000 1.029 312 V CA -0.301 61.837 62.300 -0.271 0.000 0.870 312 V CB 1.181 32.932 31.823 -0.120 0.000 0.984 312 V HN 0.365 nan 8.190 nan 0.000 0.451 313 F N 3.055 122.901 119.950 -0.174 0.000 2.436 313 F HA 0.543 5.070 4.527 0.001 0.000 0.340 313 F C 0.853 176.683 175.800 0.051 0.000 1.113 313 F CA -0.256 57.724 58.000 -0.033 0.000 1.022 313 F CB 2.210 41.285 39.000 0.124 0.000 1.128 313 F HN 0.521 nan 8.300 nan 0.000 0.466 314 S N -0.378 115.465 115.700 0.238 0.000 3.078 314 S HA 0.092 4.563 4.470 0.001 0.000 0.248 314 S C -0.885 173.806 174.600 0.151 0.000 0.857 314 S CA -0.667 57.646 58.200 0.189 0.000 1.139 314 S CB -0.345 63.004 63.200 0.248 0.000 1.186 314 S HN 0.492 nan 8.310 nan 0.000 0.567 315 D N 2.822 123.325 120.400 0.173 0.000 2.468 315 D HA 0.324 4.964 4.640 0.001 0.000 0.218 315 D C 0.298 176.664 176.300 0.110 0.000 1.155 315 D CA 0.124 54.183 54.000 0.097 0.000 0.924 315 D CB -0.394 40.456 40.800 0.083 0.000 1.029 315 D HN 0.258 nan 8.370 nan 0.000 0.515 316 N N 2.699 121.454 118.700 0.091 0.000 2.678 316 N HA -0.209 4.532 4.740 0.001 0.000 0.268 316 N C -0.823 174.736 175.510 0.082 0.000 1.010 316 N CA 0.480 53.578 53.050 0.080 0.000 0.784 316 N CB -0.702 37.819 38.487 0.057 0.000 0.905 316 N HN 0.539 nan 8.380 nan 0.000 0.552 317 L N 0.162 121.443 121.223 0.097 0.000 2.439 317 L HA 0.405 4.745 4.340 0.001 0.000 0.259 317 L C 0.881 177.783 176.870 0.053 0.000 1.129 317 L CA -0.690 54.204 54.840 0.090 0.000 0.803 317 L CB 0.794 42.933 42.059 0.133 0.000 1.161 317 L HN 0.389 nan 8.230 nan 0.000 0.462 318 D N -0.437 119.983 120.400 0.035 0.000 2.585 318 D HA 0.304 4.945 4.640 0.001 0.000 0.254 318 D C 0.634 176.937 176.300 0.005 0.000 1.067 318 D CA -0.778 53.226 54.000 0.007 0.000 1.090 318 D CB 0.863 41.660 40.800 -0.004 0.000 1.408 318 D HN 0.253 nan 8.370 nan 0.000 0.554 319 L N -0.400 120.807 121.223 -0.026 0.000 2.083 319 L HA -0.116 4.225 4.340 0.001 0.000 0.209 319 L C 2.135 179.061 176.870 0.093 0.000 1.083 319 L CA 1.384 56.214 54.840 -0.016 0.000 0.752 319 L CB -0.427 41.542 42.059 -0.150 0.000 0.899 319 L HN 0.485 nan 8.230 nan 0.000 0.433 320 E N 0.186 120.423 120.200 0.061 0.000 2.051 320 E HA -0.231 4.119 4.350 0.001 0.000 0.192 320 E C 2.175 178.809 176.600 0.056 0.000 0.991 320 E CA 1.162 57.593 56.400 0.052 0.000 0.799 320 E CB -0.008 29.696 29.700 0.006 0.000 0.748 320 E HN 0.450 nan 8.360 nan 0.000 0.449 321 K N 0.504 120.928 120.400 0.040 0.000 2.097 321 K HA -0.073 4.248 4.320 0.001 0.000 0.205 321 K C 2.172 178.800 176.600 0.046 0.000 1.050 321 K CA 0.951 57.277 56.287 0.066 0.000 0.938 321 K CB -0.078 32.453 32.500 0.052 0.000 0.718 321 K HN 0.038 nan 8.250 nan 0.000 0.442 322 A N 1.444 124.236 122.820 -0.046 0.000 1.898 322 A HA -0.146 4.174 4.320 0.001 0.000 0.216 322 A C 2.086 179.491 177.584 -0.298 0.000 1.181 322 A CA 1.074 52.879 52.037 -0.386 0.000 0.620 322 A CB -0.468 18.343 19.000 -0.316 0.000 0.819 322 A HN 0.217 nan 8.150 nan 0.000 0.442 323 L N -1.513 119.724 121.223 0.024 0.000 2.046 323 L HA -0.084 4.257 4.340 0.001 0.000 0.208 323 L C 2.148 179.110 176.870 0.153 0.000 1.077 323 L CA 2.084 56.970 54.840 0.076 0.000 0.747 323 L CB -0.901 41.151 42.059 -0.012 0.000 0.896 323 L HN 0.413 nan 8.230 nan 0.000 0.432 324 F N -0.198 119.746 119.950 -0.009 0.000 2.095 324 F HA -0.243 4.285 4.527 0.002 0.000 0.298 324 F C 2.114 177.946 175.800 0.054 0.000 1.104 324 F CA 1.917 59.923 58.000 0.010 0.000 1.232 324 F CB -0.432 38.557 39.000 -0.020 0.000 0.987 324 F HN 0.069 nan 8.300 nan 0.000 0.475 325 L N -1.380 119.837 121.223 -0.010 0.000 2.093 325 L HA -0.227 4.113 4.340 0.001 0.000 0.208 325 L C 2.352 179.387 176.870 0.274 0.000 1.085 325 L CA 1.403 56.233 54.840 -0.017 0.000 0.755 325 L CB -1.000 41.012 42.059 -0.079 0.000 0.904 325 L HN 0.230 nan 8.230 nan 0.000 0.435 326 Y N 1.105 121.516 120.300 0.184 0.000 2.145 326 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 326 Y C 2.785 178.856 175.900 0.285 0.000 1.145 326 Y CA 1.520 59.851 58.100 0.384 0.000 1.148 326 Y CB -0.147 38.516 38.460 0.337 0.000 0.981 326 Y HN -0.043 nan 8.280 nan 0.000 0.507 327 R N -1.212 119.402 120.500 0.190 0.000 2.117 327 R HA -0.261 4.080 4.340 0.001 0.000 0.243 327 R C 2.132 178.427 176.300 -0.008 0.000 1.143 327 R CA 1.872 58.021 56.100 0.082 0.000 0.968 327 R CB -0.716 29.607 30.300 0.038 0.000 0.863 327 R HN 0.514 nan 8.270 nan 0.000 0.444 328 H N -1.134 117.780 119.070 -0.260 0.000 2.423 328 H HA -0.071 4.485 4.556 0.001 0.000 0.297 328 H C 0.841 175.857 175.328 -0.520 0.000 1.075 328 H CA 1.566 57.304 56.048 -0.515 0.000 1.342 328 H CB 0.259 29.499 29.762 -0.870 0.000 1.395 328 H HN 0.095 nan 8.280 nan 0.000 0.530 329 F N -1.855 118.137 119.950 0.070 0.000 2.746 329 F HA 0.092 4.620 4.527 0.001 0.000 0.313 329 F C 1.267 177.047 175.800 -0.033 0.000 1.095 329 F CA -0.273 57.764 58.000 0.062 0.000 1.224 329 F CB -0.273 38.862 39.000 0.224 0.000 1.060 329 F HN 0.227 nan 8.300 nan 0.000 0.584 330 Y N 0.414 120.647 120.300 -0.111 0.000 2.574 330 Y HA -0.047 4.504 4.550 0.002 0.000 0.294 330 Y C 1.348 177.134 175.900 -0.191 0.000 1.142 330 Y CA 1.001 58.932 58.100 -0.282 0.000 1.314 330 Y CB -0.814 37.047 38.460 -0.998 0.000 0.991 330 Y HN 0.121 nan 8.280 nan 0.000 0.555 331 Q N 0.277 119.663 119.800 -0.689 0.000 2.360 331 Q HA 0.196 4.537 4.340 0.001 0.000 0.202 331 Q C 1.304 177.140 176.000 -0.272 0.000 0.915 331 Q CA 0.163 55.603 55.803 -0.605 0.000 0.943 331 Q CB 0.300 28.667 28.738 -0.618 0.000 1.064 331 Q HN 0.565 nan 8.270 nan 0.000 0.511 332 R N -0.742 119.676 120.500 -0.137 0.000 2.507 332 R HA 0.383 4.723 4.340 0.001 0.000 0.230 332 R C -0.038 176.264 176.300 0.004 0.000 0.897 332 R CA 0.120 56.196 56.100 -0.041 0.000 1.006 332 R CB 1.348 31.663 30.300 0.024 0.000 1.341 332 R HN 0.037 nan 8.270 nan 0.000 0.604 333 I N 0.603 121.189 120.570 0.025 0.000 2.908 333 I HA 0.226 4.397 4.170 0.001 0.000 0.300 333 I C -1.440 174.701 176.117 0.039 0.000 1.385 333 I CA -0.890 60.428 61.300 0.030 0.000 1.004 333 I CB 2.214 40.250 38.000 0.059 0.000 1.309 333 I HN -0.186 nan 8.210 nan 0.000 0.449 334 K N 5.310 125.722 120.400 0.021 0.000 2.237 334 K HA 0.625 4.946 4.320 0.001 0.000 0.270 334 K C -1.408 175.221 176.600 0.048 0.000 1.015 334 K CA -0.175 56.140 56.287 0.048 0.000 0.949 334 K CB 0.847 33.366 32.500 0.033 0.000 0.976 334 K HN 0.367 nan 8.250 nan 0.000 0.472 335 L N 1.850 123.110 121.223 0.062 0.000 2.401 335 L HA 0.555 4.896 4.340 0.001 0.000 0.266 335 L C -1.119 175.610 176.870 -0.234 0.000 0.991 335 L CA -1.168 53.635 54.840 -0.062 0.000 0.818 335 L CB 2.144 44.252 42.059 0.083 0.000 1.321 335 L HN 0.285 nan 8.230 nan 0.000 0.413 336 V N 1.579 121.221 119.914 -0.454 0.000 2.789 336 V HA 0.520 4.641 4.120 0.001 0.000 0.311 336 V C -1.097 174.555 176.094 -0.737 0.000 1.073 336 V CA -0.580 61.439 62.300 -0.468 0.000 0.921 336 V CB 2.125 33.823 31.823 -0.209 0.000 1.009 336 V HN 0.377 nan 8.190 nan 0.000 0.426 337 F N 1.640 121.502 119.950 -0.147 0.000 2.467 337 F HA 0.747 5.275 4.527 0.002 0.000 0.336 337 F C 0.818 176.464 175.800 -0.258 0.000 1.123 337 F CA -0.619 57.312 58.000 -0.115 0.000 0.964 337 F CB 1.990 40.920 39.000 -0.116 0.000 1.136 337 F HN 0.583 nan 8.300 nan 0.000 0.447 338 G N 4.322 113.007 108.800 -0.192 0.000 2.335 338 G HA2 0.659 4.620 3.960 0.001 0.000 0.316 338 G HA3 0.659 4.620 3.960 0.001 0.000 0.316 338 G C -0.816 173.946 174.900 -0.231 0.000 1.129 338 G CA -0.481 44.224 45.100 -0.659 0.000 0.899 338 G HN 0.586 nan 8.290 nan 0.000 0.448 339 I N 2.127 122.582 120.570 -0.191 0.000 2.441 339 I HA 0.497 4.668 4.170 0.001 0.000 0.295 339 I C 1.031 177.170 176.117 0.036 0.000 0.994 339 I CA -0.598 60.685 61.300 -0.028 0.000 1.144 339 I CB 2.318 40.303 38.000 -0.024 0.000 1.314 339 I HN 0.620 nan 8.210 nan 0.000 0.445 340 G N 1.666 110.521 108.800 0.091 0.000 2.930 340 G HA2 -0.019 3.942 3.960 0.001 0.000 0.209 340 G HA3 -0.019 3.942 3.960 0.001 0.000 0.209 340 G C 1.013 175.967 174.900 0.090 0.000 2.018 340 G CA 0.591 45.769 45.100 0.130 0.000 0.751 340 G HN 0.475 nan 8.290 nan 0.000 0.770 341 T N 0.452 115.059 114.554 0.089 0.000 2.803 341 T HA -0.095 4.256 4.350 0.001 0.000 0.269 341 T C 2.258 176.988 174.700 0.050 0.000 1.052 341 T CA 1.373 63.520 62.100 0.078 0.000 1.136 341 T CB -0.235 68.684 68.868 0.085 0.000 0.864 341 T HN 0.140 nan 8.240 nan 0.000 0.467 342 R N 0.376 120.898 120.500 0.037 0.000 2.316 342 R HA 0.166 4.507 4.340 0.001 0.000 0.202 342 R C 2.136 178.428 176.300 -0.013 0.000 1.029 342 R CA 0.284 56.390 56.100 0.010 0.000 1.018 342 R CB -0.432 29.873 30.300 0.007 0.000 0.888 342 R HN 0.431 nan 8.270 nan 0.000 0.471 343 L N 0.159 121.380 121.223 -0.005 0.000 2.262 343 L HA -0.015 4.326 4.340 0.001 0.000 0.197 343 L C 1.708 178.572 176.870 -0.010 0.000 1.073 343 L CA 1.448 56.273 54.840 -0.025 0.000 0.800 343 L CB -0.089 41.960 42.059 -0.017 0.000 0.987 343 L HN 0.157 nan 8.230 nan 0.000 0.470 344 T N -4.783 109.785 114.554 0.024 0.000 3.086 344 T HA -0.009 4.341 4.350 0.001 0.000 0.250 344 T C 0.751 175.483 174.700 0.053 0.000 1.074 344 T CA -0.144 61.981 62.100 0.042 0.000 0.988 344 T CB -0.454 68.458 68.868 0.074 0.000 0.988 344 T HN 0.310 nan 8.240 nan 0.000 0.530 345 C N 2.410 121.732 119.300 0.037 0.000 3.327 345 C HA 0.458 4.919 4.460 0.001 0.000 0.192 345 C C -0.966 174.024 174.990 0.000 0.000 1.603 345 C CA -0.733 58.306 59.018 0.034 0.000 1.222 345 C CB -1.082 26.712 27.740 0.090 0.000 1.981 345 C HN 0.489 nan 8.230 nan 0.000 0.563 346 D N 2.575 122.948 120.400 -0.045 0.000 2.456 346 D HA 0.433 5.073 4.640 0.001 0.000 0.287 346 D C -0.318 175.927 176.300 -0.091 0.000 1.186 346 D CA -0.058 53.913 54.000 -0.049 0.000 0.916 346 D CB 0.127 40.901 40.800 -0.043 0.000 1.029 346 D HN 0.336 nan 8.370 nan 0.000 0.498 347 I N 2.302 122.806 120.570 -0.110 0.000 2.465 347 I HA 0.380 4.550 4.170 0.001 0.000 0.291 347 I C -2.241 173.825 176.117 -0.084 0.000 1.014 347 I CA -2.654 58.557 61.300 -0.149 0.000 1.093 347 I CB 1.294 39.119 38.000 -0.292 0.000 1.267 347 I HN 0.035 nan 8.210 nan 0.000 0.431 348 P HA 0.069 nan 4.420 nan 0.000 0.262 348 P C -0.182 177.105 177.300 -0.022 0.000 1.182 348 P CA 0.620 63.697 63.100 -0.038 0.000 0.761 348 P CB 0.298 31.975 31.700 -0.039 0.000 0.795 349 D N -0.319 120.081 120.400 0.000 0.000 3.090 349 D HA -0.124 4.517 4.640 0.001 0.000 0.215 349 D C -0.457 175.870 176.300 0.046 0.000 1.140 349 D CA 0.726 54.738 54.000 0.020 0.000 0.937 349 D CB -1.596 39.212 40.800 0.014 0.000 1.108 349 D HN 0.146 nan 8.370 nan 0.000 0.420 350 V N 0.903 120.846 119.914 0.049 0.000 2.370 350 V HA 0.211 4.332 4.120 0.001 0.000 0.283 350 V C 0.620 176.797 176.094 0.139 0.000 1.023 350 V CA -0.738 61.633 62.300 0.119 0.000 0.857 350 V CB 2.028 33.909 31.823 0.096 0.000 0.985 350 V HN -0.030 nan 8.190 nan 0.000 0.443 351 K N 6.676 127.180 120.400 0.172 0.000 2.285 351 K HA 0.406 4.727 4.320 0.001 0.000 0.286 351 K C -2.477 174.271 176.600 0.246 0.000 1.072 351 K CA -1.626 54.754 56.287 0.154 0.000 0.913 351 K CB 1.103 33.664 32.500 0.101 0.000 1.067 351 K HN 0.375 nan 8.250 nan 0.000 0.479 352 P HA -0.072 nan 4.420 nan 0.000 0.269 352 P C -1.008 176.384 177.300 0.153 0.000 1.215 352 P CA -0.486 62.769 63.100 0.258 0.000 0.780 352 P CB 0.432 32.232 31.700 0.167 0.000 0.898 353 L N 3.044 124.342 121.223 0.125 0.000 2.292 353 L HA 0.357 4.698 4.340 0.001 0.000 0.284 353 L C 0.045 176.944 176.870 0.048 0.000 1.065 353 L CA -0.250 54.608 54.840 0.029 0.000 0.806 353 L CB 0.134 42.160 42.059 -0.054 0.000 1.175 353 L HN 0.216 nan 8.230 nan 0.000 0.431 354 N N 5.870 124.585 118.700 0.025 0.000 2.801 354 N HA 0.368 5.109 4.740 0.001 0.000 0.235 354 N C -1.144 174.342 175.510 -0.040 0.000 1.069 354 N CA -0.334 52.718 53.050 0.004 0.000 0.946 354 N CB -0.222 38.264 38.487 -0.002 0.000 1.212 354 N HN 0.555 nan 8.380 nan 0.000 0.509 355 I N -0.159 120.387 120.570 -0.040 0.000 2.689 355 I HA 0.788 4.959 4.170 0.001 0.000 0.299 355 I C -0.473 175.564 176.117 -0.133 0.000 1.059 355 I CA -1.282 59.930 61.300 -0.147 0.000 1.055 355 I CB 1.959 39.972 38.000 0.022 0.000 1.243 355 I HN 0.003 nan 8.210 nan 0.000 0.425 356 V N 2.262 122.013 119.914 -0.272 0.000 3.159 356 V HA 0.664 4.785 4.120 0.001 0.000 0.308 356 V C -0.949 175.080 176.094 -0.109 0.000 1.190 356 V CA -0.775 61.453 62.300 -0.119 0.000 1.037 356 V CB 2.217 33.983 31.823 -0.094 0.000 1.060 356 V HN 0.786 nan 8.190 nan 0.000 0.437 357 I N 2.540 123.138 120.570 0.047 0.000 2.439 357 I HA 0.599 4.769 4.170 0.001 0.000 0.283 357 I C -0.613 175.567 176.117 0.105 0.000 1.023 357 I CA -0.490 60.876 61.300 0.111 0.000 1.100 357 I CB 1.759 39.881 38.000 0.204 0.000 1.238 357 I HN 0.589 nan 8.210 nan 0.000 0.445 358 K N 5.122 125.564 120.400 0.070 0.000 2.328 358 K HA 0.538 4.859 4.320 0.001 0.000 0.246 358 K C -0.865 175.774 176.600 0.065 0.000 0.955 358 K CA -1.190 55.137 56.287 0.066 0.000 0.817 358 K CB 2.436 34.948 32.500 0.020 0.000 1.208 358 K HN 0.293 nan 8.250 nan 0.000 0.432 359 L N 2.381 123.641 121.223 0.062 0.000 2.455 359 L HA 0.014 4.355 4.340 0.001 0.000 0.272 359 L C 0.922 177.790 176.870 -0.004 0.000 1.174 359 L CA 0.500 55.354 54.840 0.023 0.000 0.869 359 L CB 0.654 42.708 42.059 -0.008 0.000 1.130 359 L HN 0.560 nan 8.230 nan 0.000 0.474 360 V N 0.677 120.584 119.914 -0.012 0.000 3.572 360 V HA 0.417 4.538 4.120 0.001 0.000 0.260 360 V C 0.252 176.323 176.094 -0.037 0.000 1.324 360 V CA 0.172 62.461 62.300 -0.020 0.000 1.068 360 V CB 0.022 31.841 31.823 -0.006 0.000 0.837 360 V HN 0.805 nan 8.190 nan 0.000 0.450 361 E N -0.600 119.569 120.200 -0.052 0.000 2.343 361 E HA 0.554 4.905 4.350 0.001 0.000 0.278 361 E C -2.061 174.470 176.600 -0.115 0.000 0.910 361 E CA -0.528 55.832 56.400 -0.068 0.000 0.757 361 E CB 2.571 32.247 29.700 -0.040 0.000 1.218 361 E HN 0.326 nan 8.360 nan 0.000 0.435 362 C N 4.465 123.680 119.300 -0.142 0.000 2.551 362 C HA 0.517 4.978 4.460 0.001 0.000 0.332 362 C C -0.191 174.705 174.990 -0.156 0.000 1.139 362 C CA -0.211 58.677 59.018 -0.216 0.000 1.328 362 C CB 0.180 27.708 27.740 -0.354 0.000 1.903 362 C HN 1.070 nan 8.230 nan 0.000 0.459 363 N N 2.999 121.628 118.700 -0.119 0.000 2.735 363 N HA -0.177 4.564 4.740 0.001 0.000 0.248 363 N C 0.058 175.541 175.510 -0.044 0.000 1.083 363 N CA 1.985 54.995 53.050 -0.067 0.000 0.703 363 N CB -1.078 37.352 38.487 -0.094 0.000 1.005 363 N HN 1.122 nan 8.380 nan 0.000 0.550 364 D N -2.079 118.299 120.400 -0.036 0.000 2.981 364 D HA -0.205 4.436 4.640 0.001 0.000 0.223 364 D C -1.013 175.269 176.300 -0.030 0.000 1.151 364 D CA 1.690 55.677 54.000 -0.022 0.000 0.827 364 D CB -0.767 40.029 40.800 -0.007 0.000 1.101 364 D HN 0.763 nan 8.370 nan 0.000 0.426 365 K N 0.096 120.468 120.400 -0.047 0.000 2.464 365 K HA 0.507 4.828 4.320 0.001 0.000 0.253 365 K C -2.658 173.911 176.600 -0.053 0.000 0.933 365 K CA -1.865 54.395 56.287 -0.045 0.000 0.801 365 K CB 2.567 35.037 32.500 -0.049 0.000 1.271 365 K HN -0.143 nan 8.250 nan 0.000 0.430 366 P HA -0.000 nan 4.420 nan 0.000 0.271 366 P C -0.257 177.014 177.300 -0.049 0.000 1.218 366 P CA -0.457 62.618 63.100 -0.041 0.000 0.780 366 P CB 0.746 32.429 31.700 -0.029 0.000 0.901 367 V N -0.170 119.713 119.914 -0.053 0.000 2.863 367 V HA 0.739 4.860 4.120 0.001 0.000 0.307 367 V C 0.530 176.602 176.094 -0.037 0.000 1.061 367 V CA -0.995 61.272 62.300 -0.054 0.000 1.024 367 V CB 0.450 32.233 31.823 -0.068 0.000 1.049 367 V HN 0.738 nan 8.190 nan 0.000 0.471 368 A N 0.000 122.801 122.820 -0.031 0.000 2.254 368 A HA 0.000 4.321 4.320 0.001 0.000 0.244 368 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 368 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486