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 1n2g_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIGTFA 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.008 0.000 1.063 3 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 3 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 4 P HA 0.281 nan 4.420 nan 0.000 0.271 4 P C -0.552 176.798 177.300 0.084 0.000 1.233 4 P CA 0.068 63.204 63.100 0.060 0.000 0.789 4 P CB 0.643 32.398 31.700 0.092 0.000 0.951 5 A N 1.191 124.069 122.820 0.097 0.000 2.363 5 A HA 0.436 4.757 4.320 0.002 0.000 0.270 5 A C -0.779 176.815 177.584 0.017 0.000 1.121 5 A CA -0.361 51.670 52.037 -0.011 0.000 0.800 5 A CB -0.320 18.602 19.000 -0.131 0.000 1.052 5 A HN 0.545 nan 8.150 nan 0.000 0.493 6 F N 3.930 123.760 119.950 -0.199 0.000 2.496 6 F HA 0.402 4.930 4.527 0.001 0.000 0.341 6 F C -0.621 175.072 175.800 -0.178 0.000 1.134 6 F CA -0.686 57.243 58.000 -0.118 0.000 0.968 6 F CB 1.125 40.131 39.000 0.011 0.000 1.205 6 F HN 0.613 nan 8.300 nan 0.000 0.436 7 H N 7.065 125.787 119.070 -0.580 0.000 2.741 7 H HA 0.285 4.841 4.556 0.001 0.000 0.282 7 H C -2.396 172.432 175.328 -0.833 0.000 1.122 7 H CA -2.098 53.636 56.048 -0.523 0.000 1.293 7 H CB 0.472 30.069 29.762 -0.274 0.000 1.415 7 H HN 0.408 nan 8.280 nan 0.000 0.472 8 P HA -0.012 nan 4.420 nan 0.000 0.267 8 P C 1.056 178.246 177.300 -0.183 0.000 1.200 8 P CA 0.733 63.587 63.100 -0.410 0.000 0.772 8 P CB 0.973 32.634 31.700 -0.065 0.000 0.855 9 G N 1.144 109.889 108.800 -0.091 0.000 2.212 9 G HA2 -0.225 3.736 3.960 0.002 0.000 0.266 9 G HA3 -0.225 3.736 3.960 0.002 0.000 0.266 9 G C 0.014 174.879 174.900 -0.057 0.000 0.978 9 G CA 0.160 45.233 45.100 -0.046 0.000 0.632 9 G HN 0.632 nan 8.290 nan 0.000 0.537 10 E N -0.837 119.303 120.200 -0.099 0.000 2.281 10 E HA 0.625 4.976 4.350 0.002 0.000 0.262 10 E C -0.771 175.797 176.600 -0.052 0.000 0.933 10 E CA -1.220 55.137 56.400 -0.072 0.000 0.809 10 E CB 2.020 31.676 29.700 -0.074 0.000 1.242 10 E HN 0.132 nan 8.360 nan 0.000 0.418 11 L N 2.442 123.647 121.223 -0.028 0.000 2.313 11 L HA 0.200 4.541 4.340 0.002 0.000 0.282 11 L C -0.806 176.042 176.870 -0.037 0.000 1.092 11 L CA 0.058 54.893 54.840 -0.009 0.000 0.831 11 L CB 0.072 42.126 42.059 -0.008 0.000 1.159 11 L HN 0.350 nan 8.230 nan 0.000 0.442 12 N N 4.795 123.475 118.700 -0.033 0.000 2.444 12 N HA 0.321 5.062 4.740 0.002 0.000 0.262 12 N C -1.258 174.064 175.510 -0.313 0.000 0.974 12 N CA -0.433 52.507 53.050 -0.183 0.000 0.933 12 N CB 2.175 40.628 38.487 -0.056 0.000 1.137 12 N HN 0.333 nan 8.380 nan 0.000 0.498 13 V N 3.665 123.347 119.914 -0.386 0.000 2.370 13 V HA 0.388 4.509 4.120 0.002 0.000 0.279 13 V C -0.845 175.018 176.094 -0.385 0.000 1.029 13 V CA -0.498 61.649 62.300 -0.255 0.000 0.870 13 V CB 0.013 31.775 31.823 -0.101 0.000 0.984 13 V HN 0.489 nan 8.190 nan 0.000 0.451 14 Y N 2.053 122.439 120.300 0.144 0.000 2.425 14 Y HA 0.416 4.967 4.550 0.001 0.000 0.344 14 Y C 1.107 177.143 175.900 0.227 0.000 0.969 14 Y CA -0.595 57.599 58.100 0.157 0.000 1.052 14 Y CB 2.427 40.971 38.460 0.139 0.000 1.215 14 Y HN 0.637 nan 8.280 nan 0.000 0.451 15 S N 0.590 116.469 115.700 0.298 0.000 2.527 15 S HA 0.379 4.850 4.470 0.002 0.000 0.227 15 S C 0.820 175.567 174.600 0.246 0.000 1.059 15 S CA 0.110 58.422 58.200 0.186 0.000 0.919 15 S CB 0.083 63.331 63.200 0.080 0.000 0.805 15 S HN 0.618 nan 8.310 nan 0.000 0.500 16 A N 3.215 126.181 122.820 0.244 0.000 2.409 16 A HA 0.601 4.922 4.320 0.002 0.000 0.267 16 A C -1.420 176.289 177.584 0.209 0.000 1.127 16 A CA -1.514 50.631 52.037 0.180 0.000 0.795 16 A CB 0.168 19.228 19.000 0.099 0.000 1.061 16 A HN 0.206 nan 8.150 nan 0.000 0.502 17 P HA -0.176 nan 4.420 nan 0.000 0.216 17 P C 1.766 178.987 177.300 -0.131 0.000 1.153 17 P CA 2.062 65.193 63.100 0.053 0.000 0.858 17 P CB 0.176 31.918 31.700 0.069 0.000 0.789 18 G N -0.440 108.318 108.800 -0.072 0.000 2.442 18 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 18 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 18 G C 1.238 176.047 174.900 -0.151 0.000 1.141 18 G CA 0.983 46.021 45.100 -0.102 0.000 0.763 18 G HN 0.184 nan 8.290 nan 0.000 0.554 19 D N -0.097 120.225 120.400 -0.132 0.000 2.097 19 D HA -0.091 4.550 4.640 0.002 0.000 0.195 19 D C 2.582 178.598 176.300 -0.472 0.000 0.989 19 D CA 0.789 54.658 54.000 -0.219 0.000 0.827 19 D CB -0.666 40.093 40.800 -0.068 0.000 0.966 19 D HN 0.127 nan 8.370 nan 0.000 0.456 20 V N 0.631 120.250 119.914 -0.492 0.000 2.626 20 V HA -0.155 3.966 4.120 0.002 0.000 0.252 20 V C 2.122 177.920 176.094 -0.493 0.000 1.067 20 V CA 1.819 63.742 62.300 -0.627 0.000 1.081 20 V CB -0.363 31.012 31.823 -0.745 0.000 0.686 20 V HN 0.176 nan 8.190 nan 0.000 0.468 21 A N -0.390 122.190 122.820 -0.401 0.000 1.873 21 A HA -0.204 4.117 4.320 0.002 0.000 0.215 21 A C 1.972 179.407 177.584 -0.249 0.000 1.186 21 A CA 1.899 53.762 52.037 -0.291 0.000 0.616 21 A CB -0.667 18.200 19.000 -0.223 0.000 0.823 21 A HN 0.580 nan 8.150 nan 0.000 0.442 22 D N -0.194 120.061 120.400 -0.242 0.000 2.117 22 D HA -0.103 4.538 4.640 0.002 0.000 0.197 22 D C 2.105 178.264 176.300 -0.236 0.000 0.987 22 D CA 1.509 55.388 54.000 -0.202 0.000 0.829 22 D CB -0.487 40.211 40.800 -0.170 0.000 0.961 22 D HN 0.215 nan 8.370 nan 0.000 0.460 23 V N 0.667 120.381 119.914 -0.334 0.000 2.358 23 V HA -0.207 3.914 4.120 0.002 0.000 0.246 23 V C 2.606 178.493 176.094 -0.345 0.000 1.047 23 V CA 1.788 63.868 62.300 -0.367 0.000 1.035 23 V CB -0.589 30.915 31.823 -0.532 0.000 0.658 23 V HN 0.188 nan 8.190 nan 0.000 0.452 24 S N -0.253 115.254 115.700 -0.321 0.000 2.359 24 S HA -0.280 4.191 4.470 0.002 0.000 0.224 24 S C 2.248 176.728 174.600 -0.200 0.000 1.035 24 S CA 2.106 60.154 58.200 -0.255 0.000 1.018 24 S CB -0.345 62.721 63.200 -0.223 0.000 0.876 24 S HN 0.559 nan 8.310 nan 0.000 0.448 25 R N 0.484 120.875 120.500 -0.181 0.000 2.073 25 R HA -0.068 4.273 4.340 0.002 0.000 0.234 25 R C 2.410 178.633 176.300 -0.128 0.000 1.134 25 R CA 1.505 57.523 56.100 -0.136 0.000 0.952 25 R CB -0.785 29.441 30.300 -0.124 0.000 0.850 25 R HN 0.461 nan 8.270 nan 0.000 0.433 26 A N 1.261 123.993 122.820 -0.147 0.000 1.865 26 A HA -0.158 4.163 4.320 0.002 0.000 0.217 26 A C 2.262 179.765 177.584 -0.135 0.000 1.191 26 A CA 1.434 53.395 52.037 -0.127 0.000 0.623 26 A CB -0.687 18.235 19.000 -0.131 0.000 0.826 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 L N -1.247 119.856 121.223 -0.199 0.000 2.012 27 L HA -0.211 4.130 4.340 0.002 0.000 0.210 27 L C 2.838 179.635 176.870 -0.122 0.000 1.073 27 L CA 1.899 56.620 54.840 -0.198 0.000 0.748 27 L CB -0.451 41.426 42.059 -0.304 0.000 0.891 27 L HN 0.462 nan 8.230 nan 0.000 0.431 28 R N 0.372 120.803 120.500 -0.115 0.000 2.096 28 R HA -0.161 4.180 4.340 0.002 0.000 0.235 28 R C 2.281 178.546 176.300 -0.059 0.000 1.127 28 R CA 1.238 57.291 56.100 -0.078 0.000 0.968 28 R CB -0.163 30.092 30.300 -0.077 0.000 0.861 28 R HN 0.328 nan 8.270 nan 0.000 0.440 29 L N 0.112 121.297 121.223 -0.064 0.000 2.201 29 L HA -0.103 4.238 4.340 0.002 0.000 0.212 29 L C 2.240 179.088 176.870 -0.036 0.000 1.105 29 L CA 1.622 56.434 54.840 -0.047 0.000 0.775 29 L CB -0.431 41.598 42.059 -0.049 0.000 0.913 29 L HN 0.409 nan 8.230 nan 0.000 0.440 30 T N -4.091 110.440 114.554 -0.039 0.000 3.148 30 T HA 0.206 4.557 4.350 0.002 0.000 0.253 30 T C 1.419 176.109 174.700 -0.016 0.000 1.134 30 T CA 0.610 62.696 62.100 -0.023 0.000 1.051 30 T CB 0.556 69.413 68.868 -0.019 0.000 0.959 30 T HN 0.485 nan 8.240 nan 0.000 0.525 31 G N 1.319 110.106 108.800 -0.022 0.000 2.218 31 G HA2 -0.192 3.769 3.960 0.002 0.000 0.216 31 G HA3 -0.192 3.769 3.960 0.002 0.000 0.216 31 G C 0.195 175.088 174.900 -0.011 0.000 0.994 31 G CA -0.495 44.598 45.100 -0.013 0.000 0.637 31 G HN 0.620 nan 8.290 nan 0.000 0.505 32 R N 0.823 121.312 120.500 -0.019 0.000 2.438 32 R HA 0.472 4.812 4.340 0.002 0.000 0.287 32 R C 0.315 176.603 176.300 -0.019 0.000 1.077 32 R CA -0.286 55.806 56.100 -0.014 0.000 1.034 32 R CB 0.585 30.873 30.300 -0.020 0.000 0.993 32 R HN 0.204 nan 8.270 nan 0.000 0.459 33 R N 1.694 122.193 120.500 -0.001 0.000 2.265 33 R HA 0.187 4.528 4.340 0.002 0.000 0.314 33 R C -0.467 175.839 176.300 0.010 0.000 1.053 33 R CA -0.442 55.662 56.100 0.007 0.000 0.931 33 R CB 1.191 31.507 30.300 0.026 0.000 1.024 33 R HN 0.280 nan 8.270 nan 0.000 0.457 34 V N 5.557 125.472 119.914 0.001 0.000 2.461 34 V HA 0.191 4.311 4.120 0.002 0.000 0.275 34 V C 0.328 176.456 176.094 0.056 0.000 1.047 34 V CA -0.083 62.219 62.300 0.002 0.000 0.955 34 V CB 1.220 33.021 31.823 -0.036 0.000 0.988 34 V HN 0.626 nan 8.190 nan 0.000 0.471 35 M N 6.002 125.650 119.600 0.080 0.000 2.336 35 M HA 0.534 5.015 4.480 0.002 0.000 0.342 35 M C -0.858 175.525 176.300 0.138 0.000 1.128 35 M CA -0.833 54.574 55.300 0.178 0.000 1.016 35 M CB 1.460 34.143 32.600 0.138 0.000 1.665 35 M HN 0.491 nan 8.290 nan 0.000 0.445 36 L N 3.993 125.340 121.223 0.207 0.000 2.333 36 L HA 0.678 5.019 4.340 0.002 0.000 0.280 36 L C -1.268 175.689 176.870 0.145 0.000 1.004 36 L CA -0.438 54.481 54.840 0.132 0.000 0.820 36 L CB 1.707 43.822 42.059 0.093 0.000 1.247 36 L HN 0.458 nan 8.230 nan 0.000 0.416 37 V N 6.685 126.634 119.914 0.057 0.000 2.305 37 V HA 0.434 4.555 4.120 0.002 0.000 0.275 37 V C -2.303 173.776 176.094 -0.025 0.000 1.020 37 V CA -1.321 60.973 62.300 -0.009 0.000 0.811 37 V CB 1.182 32.989 31.823 -0.026 0.000 1.031 37 V HN 0.703 nan 8.190 nan 0.000 0.439 38 P HA 0.391 nan 4.420 nan 0.000 0.282 38 P C -0.112 177.214 177.300 0.043 0.000 1.262 38 P CA 0.220 63.316 63.100 -0.007 0.000 0.773 38 P CB 0.969 32.664 31.700 -0.009 0.000 0.879 39 T N -0.274 114.346 114.554 0.110 0.000 2.841 39 T HA 0.540 4.891 4.350 0.002 0.000 0.296 39 T C 0.192 174.971 174.700 0.133 0.000 1.166 39 T CA -0.820 61.368 62.100 0.147 0.000 1.007 39 T CB 1.106 70.036 68.868 0.104 0.000 1.253 39 T HN 0.126 nan 8.240 nan 0.000 0.511 40 M N 1.518 121.204 119.600 0.144 0.000 2.673 40 M HA 0.365 4.846 4.480 0.002 0.000 0.334 40 M C 1.115 177.517 176.300 0.169 0.000 1.211 40 M CA 0.030 55.388 55.300 0.097 0.000 0.962 40 M CB -0.147 32.426 32.600 -0.044 0.000 1.343 40 M HN 1.261 nan 8.290 nan 0.000 0.511 41 G N 1.386 110.223 108.800 0.062 0.000 2.698 41 G HA2 -0.081 3.880 3.960 0.002 0.000 0.233 41 G HA3 -0.081 3.880 3.960 0.002 0.000 0.233 41 G C 0.218 175.085 174.900 -0.056 0.000 1.352 41 G CA -0.108 44.987 45.100 -0.009 0.000 0.879 41 G HN 1.159 nan 8.290 nan 0.000 0.567 42 A N -2.056 120.728 122.820 -0.059 0.000 2.667 42 A HA -0.032 4.289 4.320 0.002 0.000 0.298 42 A C 0.741 178.219 177.584 -0.176 0.000 1.483 42 A CA 1.673 53.674 52.037 -0.060 0.000 0.738 42 A CB -2.041 16.948 19.000 -0.017 0.000 1.067 42 A HN 1.874 nan 8.150 nan 0.000 0.451 43 L N 1.005 122.032 121.223 -0.327 0.000 2.453 43 L HA 0.533 4.874 4.340 0.002 0.000 0.272 43 L C 0.918 177.753 176.870 -0.058 0.000 1.182 43 L CA 0.263 54.797 54.840 -0.511 0.000 0.858 43 L CB 0.256 42.104 42.059 -0.351 0.000 1.120 43 L HN 0.842 nan 8.230 nan 0.000 0.474 44 H N -0.783 118.476 119.070 0.315 0.000 2.949 44 H HA 0.314 4.871 4.556 0.001 0.000 0.310 44 H C 0.359 175.797 175.328 0.182 0.000 1.405 44 H CA -1.004 55.162 56.048 0.197 0.000 1.253 44 H CB 0.469 30.323 29.762 0.154 0.000 1.932 44 H HN 0.358 nan 8.280 nan 0.000 0.602 45 E N 0.203 120.621 120.200 0.362 0.000 2.171 45 E HA -0.107 4.244 4.350 0.002 0.000 0.197 45 E C 2.150 178.892 176.600 0.237 0.000 0.997 45 E CA 2.125 58.658 56.400 0.222 0.000 0.810 45 E CB -0.844 28.934 29.700 0.131 0.000 0.738 45 E HN 0.805 nan 8.360 nan 0.000 0.467 46 G N -1.072 107.997 108.800 0.448 0.000 2.421 46 G HA2 -0.293 3.668 3.960 0.002 0.000 0.216 46 G HA3 -0.293 3.668 3.960 0.002 0.000 0.216 46 G C 1.139 176.040 174.900 0.002 0.000 1.171 46 G CA 1.173 46.402 45.100 0.215 0.000 0.775 46 G HN 0.404 nan 8.290 nan 0.000 0.543 47 H N 0.194 119.216 119.070 -0.078 0.000 2.387 47 H HA 0.100 4.657 4.556 0.002 0.000 0.299 47 H C 2.575 177.878 175.328 -0.043 0.000 1.090 47 H CA 1.010 56.996 56.048 -0.104 0.000 1.332 47 H CB -0.149 29.497 29.762 -0.193 0.000 1.386 47 H HN 0.237 nan 8.280 nan 0.000 0.516 48 L N -0.063 121.226 121.223 0.110 0.000 2.191 48 L HA -0.133 4.208 4.340 0.002 0.000 0.212 48 L C 2.651 179.537 176.870 0.027 0.000 1.103 48 L CA 0.702 55.576 54.840 0.056 0.000 0.769 48 L CB -0.515 41.578 42.059 0.058 0.000 0.908 48 L HN 0.366 nan 8.230 nan 0.000 0.438 49 A N 0.174 123.018 122.820 0.040 0.000 1.898 49 A HA -0.159 4.162 4.320 0.002 0.000 0.216 49 A C 2.152 179.738 177.584 0.005 0.000 1.181 49 A CA 1.338 53.392 52.037 0.029 0.000 0.620 49 A CB -0.449 18.581 19.000 0.050 0.000 0.819 49 A HN 0.250 nan 8.150 nan 0.000 0.442 50 L N -0.544 120.684 121.223 0.008 0.000 2.017 50 L HA -0.136 4.205 4.340 0.002 0.000 0.208 50 L C 2.594 179.355 176.870 -0.182 0.000 1.073 50 L CA 1.433 56.257 54.840 -0.026 0.000 0.745 50 L CB -0.785 41.286 42.059 0.020 0.000 0.894 50 L HN 0.199 nan 8.230 nan 0.000 0.432 51 V N -0.495 119.349 119.914 -0.117 0.000 2.287 51 V HA -0.326 3.795 4.120 0.002 0.000 0.248 51 V C 2.650 178.638 176.094 -0.177 0.000 1.053 51 V CA 1.844 64.055 62.300 -0.150 0.000 1.027 51 V CB -0.577 31.208 31.823 -0.063 0.000 0.646 51 V HN 0.415 nan 8.190 nan 0.000 0.447 52 R N 0.020 120.455 120.500 -0.109 0.000 2.092 52 R HA -0.068 4.273 4.340 0.002 0.000 0.231 52 R C 2.405 178.633 176.300 -0.120 0.000 1.119 52 R CA 1.338 57.386 56.100 -0.086 0.000 0.970 52 R CB -0.573 29.706 30.300 -0.035 0.000 0.864 52 R HN 0.542 nan 8.270 nan 0.000 0.440 53 A N 1.244 123.971 122.820 -0.155 0.000 1.902 53 A HA -0.096 4.225 4.320 0.002 0.000 0.217 53 A C 2.355 179.730 177.584 -0.349 0.000 1.181 53 A CA 1.640 53.597 52.037 -0.134 0.000 0.623 53 A CB -0.609 18.392 19.000 0.002 0.000 0.818 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 A N -0.604 121.730 122.820 -0.810 0.000 1.898 54 A HA -0.112 4.209 4.320 0.002 0.000 0.216 54 A C 2.136 179.546 177.584 -0.292 0.000 1.181 54 A CA 1.739 53.236 52.037 -0.901 0.000 0.620 54 A CB -0.383 18.050 19.000 -0.945 0.000 0.819 54 A HN 0.302 nan 8.150 nan 0.000 0.442 55 K N 0.311 120.585 120.400 -0.210 0.000 2.063 55 K HA -0.194 4.127 4.320 0.002 0.000 0.208 55 K C 2.076 178.649 176.600 -0.045 0.000 1.048 55 K CA 1.905 58.137 56.287 -0.092 0.000 0.928 55 K CB -0.335 32.122 32.500 -0.071 0.000 0.713 55 K HN 0.750 nan 8.250 nan 0.000 0.442 56 R N 0.075 120.551 120.500 -0.040 0.000 2.316 56 R HA 0.035 4.376 4.340 0.002 0.000 0.202 56 R C 0.449 176.762 176.300 0.022 0.000 1.029 56 R CA 0.188 56.287 56.100 -0.002 0.000 1.018 56 R CB -0.322 29.983 30.300 0.007 0.000 0.888 56 R HN -0.224 nan 8.270 nan 0.000 0.471 57 V N 3.743 123.675 119.914 0.031 0.000 2.479 57 V HA 0.124 4.245 4.120 0.002 0.000 0.281 57 V C -1.989 174.131 176.094 0.043 0.000 1.031 57 V CA -1.725 60.612 62.300 0.063 0.000 1.038 57 V CB 0.732 32.622 31.823 0.113 0.000 0.981 57 V HN 0.164 nan 8.190 nan 0.000 0.478 58 P HA 0.040 nan 4.420 nan 0.000 0.257 58 P C 0.957 178.274 177.300 0.029 0.000 1.162 58 P CA 1.547 64.665 63.100 0.030 0.000 0.762 58 P CB 0.158 31.875 31.700 0.028 0.000 0.753 59 G N 2.310 111.126 108.800 0.026 0.000 2.179 59 G HA2 -0.245 3.715 3.960 0.002 0.000 0.257 59 G HA3 -0.245 3.715 3.960 0.002 0.000 0.257 59 G C 0.322 175.239 174.900 0.027 0.000 1.010 59 G CA 0.311 45.427 45.100 0.027 0.000 0.736 59 G HN 0.753 nan 8.290 nan 0.000 0.513 60 S N -1.643 114.075 115.700 0.029 0.000 2.632 60 S HA 0.740 5.211 4.470 0.002 0.000 0.271 60 S C 0.106 174.724 174.600 0.029 0.000 1.260 60 S CA -0.179 58.038 58.200 0.029 0.000 1.010 60 S CB 2.743 65.965 63.200 0.036 0.000 0.965 60 S HN 1.546 nan 8.310 nan 0.000 0.534 61 V N 2.329 122.256 119.914 0.022 0.000 2.495 61 V HA 0.598 4.719 4.120 0.002 0.000 0.298 61 V C -0.888 175.221 176.094 0.025 0.000 1.031 61 V CA -0.701 61.620 62.300 0.035 0.000 0.871 61 V CB 1.581 33.402 31.823 -0.003 0.000 0.988 61 V HN 0.888 nan 8.190 nan 0.000 0.432 62 V N 7.271 127.206 119.914 0.035 0.000 2.407 62 V HA 0.472 4.593 4.120 0.002 0.000 0.278 62 V C -0.094 176.028 176.094 0.046 0.000 1.037 62 V CA -0.406 61.902 62.300 0.014 0.000 0.900 62 V CB 1.593 33.401 31.823 -0.025 0.000 0.983 62 V HN 0.666 nan 8.190 nan 0.000 0.459 63 V N 5.845 125.786 119.914 0.045 0.000 2.384 63 V HA 0.446 4.567 4.120 0.002 0.000 0.287 63 V C -0.207 175.937 176.094 0.082 0.000 1.020 63 V CA -0.526 61.820 62.300 0.076 0.000 0.850 63 V CB 1.906 33.761 31.823 0.053 0.000 0.987 63 V HN 0.607 nan 8.190 nan 0.000 0.436 64 V N 4.659 124.634 119.914 0.101 0.000 2.384 64 V HA 0.486 4.607 4.120 0.002 0.000 0.287 64 V C 0.292 176.471 176.094 0.142 0.000 1.020 64 V CA -0.408 61.944 62.300 0.087 0.000 0.850 64 V CB 2.081 33.934 31.823 0.049 0.000 0.987 64 V HN 0.987 nan 8.190 nan 0.000 0.436 65 S N 5.853 121.646 115.700 0.155 0.000 2.541 65 S HA 0.792 5.263 4.470 0.002 0.000 0.283 65 S C -0.669 173.994 174.600 0.104 0.000 1.196 65 S CA -0.635 57.675 58.200 0.183 0.000 1.062 65 S CB 1.401 64.759 63.200 0.264 0.000 1.009 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.217 123.823 120.570 0.060 0.000 2.448 66 I HA 0.500 4.671 4.170 0.002 0.000 0.281 66 I C -1.430 174.763 176.117 0.127 0.000 1.027 66 I CA -0.423 60.918 61.300 0.069 0.000 1.111 66 I CB 1.323 39.344 38.000 0.035 0.000 1.236 66 I HN 0.714 nan 8.210 nan 0.000 0.452 67 F N 7.054 126.980 119.950 -0.039 0.000 2.722 67 F HA 0.393 4.921 4.527 0.001 0.000 0.336 67 F C -1.183 174.623 175.800 0.012 0.000 1.216 67 F CA -0.778 57.194 58.000 -0.046 0.000 1.065 67 F CB 1.319 40.267 39.000 -0.087 0.000 1.325 67 F HN -0.017 nan 8.300 nan 0.000 0.524 68 V N 5.563 125.207 119.914 -0.451 0.000 2.352 68 V HA 0.086 4.207 4.120 0.002 0.000 0.253 68 V C 0.305 175.890 176.094 -0.848 0.000 1.083 68 V CA -0.403 61.614 62.300 -0.471 0.000 0.993 68 V CB 0.005 31.650 31.823 -0.296 0.000 1.111 68 V HN 0.662 nan 8.190 nan 0.000 0.490 69 N N 7.943 126.249 118.700 -0.657 0.000 2.406 69 N HA 0.115 4.856 4.740 0.002 0.000 0.274 69 N C -1.455 174.025 175.510 -0.050 0.000 1.249 69 N CA -1.577 51.198 53.050 -0.459 0.000 0.951 69 N CB 1.262 39.742 38.487 -0.011 0.000 1.241 69 N HN 0.237 nan 8.380 nan 0.000 0.485 70 P HA -0.153 nan 4.420 nan 0.000 0.218 70 P C 1.463 178.787 177.300 0.039 0.000 1.148 70 P CA 1.062 64.132 63.100 -0.050 0.000 0.822 70 P CB 0.104 31.735 31.700 -0.116 0.000 0.784 71 M N -0.068 119.500 119.600 -0.052 0.000 2.374 71 M HA -0.172 4.308 4.480 0.002 0.000 0.264 71 M C 1.599 177.894 176.300 -0.008 0.000 1.067 71 M CA 1.582 56.836 55.300 -0.076 0.000 1.103 71 M CB -0.290 32.234 32.600 -0.128 0.000 1.402 71 M HN -0.015 nan 8.290 nan 0.000 0.444 72 Q N -0.943 118.864 119.800 0.013 0.000 2.280 72 Q HA 0.120 4.461 4.340 0.002 0.000 0.201 72 Q C -0.712 175.213 176.000 -0.126 0.000 0.890 72 Q CA -0.146 55.569 55.803 -0.145 0.000 0.947 72 Q CB -0.004 28.536 28.738 -0.330 0.000 1.081 72 Q HN 0.293 nan 8.270 nan 0.000 0.502 73 F N 0.934 120.874 119.950 -0.017 0.000 2.450 73 F HA 0.612 5.140 4.527 0.002 0.000 0.332 73 F C 0.960 176.750 175.800 -0.017 0.000 1.093 73 F CA -0.659 57.336 58.000 -0.009 0.000 1.003 73 F CB 1.570 40.543 39.000 -0.045 0.000 1.151 73 F HN 0.014 nan 8.300 nan 0.000 0.474 74 G N 0.768 109.648 108.800 0.133 0.000 2.502 74 G HA2 0.554 4.515 3.960 0.002 0.000 0.305 74 G HA3 0.554 4.515 3.960 0.002 0.000 0.305 74 G C -0.595 174.352 174.900 0.078 0.000 1.190 74 G CA -0.680 44.462 45.100 0.071 0.000 0.933 74 G HN 0.917 nan 8.290 nan 0.000 0.503 75 A N -1.143 121.702 122.820 0.042 0.000 2.583 75 A HA 0.568 4.889 4.320 0.002 0.000 0.231 75 A C 1.198 178.802 177.584 0.033 0.000 1.065 75 A CA 1.416 53.471 52.037 0.029 0.000 0.760 75 A CB -0.426 18.583 19.000 0.015 0.000 1.001 75 A HN 2.653 nan 8.150 nan 0.000 0.509 76 G N -0.497 108.316 108.800 0.021 0.000 2.343 76 G HA2 0.412 4.373 3.960 0.002 0.000 0.562 76 G HA3 0.412 4.373 3.960 0.002 0.000 0.562 76 G C 0.417 175.324 174.900 0.011 0.000 1.269 76 G CA -0.004 45.106 45.100 0.017 0.000 1.011 76 G HN 1.803 nan 8.290 nan 0.000 0.498 77 G N -0.726 108.077 108.800 0.005 0.000 3.448 77 G HA2 0.400 4.361 3.960 0.002 0.000 0.261 77 G HA3 0.400 4.361 3.960 0.002 0.000 0.261 77 G C 0.799 175.703 174.900 0.006 0.000 1.173 77 G CA 1.206 46.300 45.100 -0.011 0.000 0.835 77 G HN 0.565 nan 8.290 nan 0.000 0.534 78 D N 0.647 121.086 120.400 0.065 0.000 2.097 78 D HA -0.139 4.502 4.640 0.002 0.000 0.195 78 D C 2.345 178.698 176.300 0.087 0.000 0.989 78 D CA 0.655 54.764 54.000 0.182 0.000 0.827 78 D CB 0.156 41.155 40.800 0.333 0.000 0.966 78 D HN 0.320 nan 8.370 nan 0.000 0.456 79 L N 1.636 122.750 121.223 -0.182 0.000 2.017 79 L HA -0.146 4.195 4.340 0.002 0.000 0.208 79 L C 1.499 178.171 176.870 -0.330 0.000 1.073 79 L CA 1.864 56.282 54.840 -0.704 0.000 0.745 79 L CB -0.552 41.166 42.059 -0.567 0.000 0.894 79 L HN -0.161 nan 8.230 nan 0.000 0.432 80 D N -0.307 119.997 120.400 -0.159 0.000 2.219 80 D HA -0.081 4.560 4.640 0.002 0.000 0.205 80 D C 2.045 178.324 176.300 -0.035 0.000 0.970 80 D CA 1.303 55.251 54.000 -0.087 0.000 0.851 80 D CB 0.029 40.793 40.800 -0.059 0.000 0.943 80 D HN 0.511 nan 8.370 nan 0.000 0.488 81 A N -0.098 122.715 122.820 -0.011 0.000 2.119 81 A HA -0.098 4.223 4.320 0.002 0.000 0.216 81 A C 0.745 178.387 177.584 0.096 0.000 1.152 81 A CA -0.115 51.931 52.037 0.016 0.000 0.708 81 A CB -0.530 18.456 19.000 -0.024 0.000 0.805 81 A HN 0.168 nan 8.150 nan 0.000 0.460 82 Y N 2.562 122.873 120.300 0.018 0.000 2.717 82 Y HA 0.193 4.744 4.550 0.001 0.000 0.330 82 Y C -1.838 174.119 175.900 0.095 0.000 1.217 82 Y CA -2.146 56.017 58.100 0.105 0.000 1.506 82 Y CB 0.374 38.865 38.460 0.052 0.000 1.268 82 Y HN 0.197 nan 8.280 nan 0.000 0.561 83 P HA 0.115 nan 4.420 nan 0.000 0.268 83 P C -1.304 175.954 177.300 -0.070 0.000 1.204 83 P CA 0.141 63.123 63.100 -0.197 0.000 0.768 83 P CB 0.696 32.231 31.700 -0.274 0.000 0.842 84 R N 1.568 122.069 120.500 0.002 0.000 2.502 84 R HA 0.522 4.863 4.340 0.002 0.000 0.300 84 R C -0.302 176.004 176.300 0.011 0.000 0.984 84 R CA -0.518 55.605 56.100 0.039 0.000 0.882 84 R CB 1.794 32.126 30.300 0.053 0.000 1.180 84 R HN 0.486 nan 8.270 nan 0.000 0.444 85 T N -0.527 114.031 114.554 0.007 0.000 3.583 85 T HA 0.232 4.583 4.350 0.002 0.000 0.266 85 T C -2.393 172.304 174.700 -0.005 0.000 1.296 85 T CA -1.521 60.577 62.100 -0.004 0.000 1.668 85 T CB 1.146 70.006 68.868 -0.015 0.000 0.832 85 T HN 0.158 nan 8.240 nan 0.000 0.649 86 P HA -0.131 nan 4.420 nan 0.000 0.214 86 P C 1.375 178.672 177.300 -0.005 0.000 1.163 86 P CA 1.233 64.333 63.100 0.001 0.000 0.889 86 P CB 0.150 31.855 31.700 0.008 0.000 0.790 87 D N -0.466 119.931 120.400 -0.004 0.000 2.104 87 D HA -0.170 4.471 4.640 0.002 0.000 0.194 87 D C 1.462 177.757 176.300 -0.009 0.000 0.994 87 D CA 1.232 55.229 54.000 -0.006 0.000 0.830 87 D CB -0.658 40.139 40.800 -0.005 0.000 0.959 87 D HN 0.243 nan 8.370 nan 0.000 0.452 88 D N 0.980 121.374 120.400 -0.010 0.000 2.144 88 D HA -0.117 4.524 4.640 0.002 0.000 0.200 88 D C 1.569 177.858 176.300 -0.018 0.000 0.978 88 D CA 0.749 54.742 54.000 -0.012 0.000 0.833 88 D CB -0.234 40.560 40.800 -0.011 0.000 0.961 88 D HN 0.169 nan 8.370 nan 0.000 0.470 89 D N 0.933 121.318 120.400 -0.026 0.000 2.087 89 D HA -0.123 4.518 4.640 0.002 0.000 0.192 89 D C 2.397 178.681 176.300 -0.026 0.000 0.993 89 D CA 0.578 54.554 54.000 -0.039 0.000 0.828 89 D CB -0.529 40.244 40.800 -0.045 0.000 0.968 89 D HN 0.229 nan 8.370 nan 0.000 0.448 90 L N 0.497 121.710 121.223 -0.016 0.000 2.131 90 L HA -0.119 4.222 4.340 0.002 0.000 0.210 90 L C 2.497 179.361 176.870 -0.010 0.000 1.092 90 L CA 0.944 55.778 54.840 -0.010 0.000 0.759 90 L CB -0.443 41.611 42.059 -0.009 0.000 0.903 90 L HN -0.016 nan 8.230 nan 0.000 0.435 91 A N -0.245 122.569 122.820 -0.011 0.000 1.898 91 A HA -0.219 4.101 4.320 0.002 0.000 0.216 91 A C 2.244 179.823 177.584 -0.008 0.000 1.181 91 A CA 1.346 53.377 52.037 -0.009 0.000 0.620 91 A CB -0.388 18.607 19.000 -0.008 0.000 0.819 91 A HN 0.466 nan 8.150 nan 0.000 0.442 92 Q N -0.417 119.378 119.800 -0.009 0.000 2.119 92 Q HA -0.059 4.282 4.340 0.002 0.000 0.201 92 Q C 2.061 178.058 176.000 -0.006 0.000 0.972 92 Q CA 1.221 57.021 55.803 -0.006 0.000 0.847 92 Q CB -0.313 28.421 28.738 -0.008 0.000 0.903 92 Q HN 0.672 nan 8.270 nan 0.000 0.433 93 L N 0.066 121.284 121.223 -0.008 0.000 2.056 93 L HA -0.156 4.185 4.340 0.002 0.000 0.207 93 L C 2.645 179.515 176.870 0.000 0.000 1.078 93 L CA 1.040 55.879 54.840 -0.003 0.000 0.749 93 L CB -0.382 41.678 42.059 0.002 0.000 0.901 93 L HN 0.171 nan 8.230 nan 0.000 0.433 94 R N 0.293 120.791 120.500 -0.003 0.000 2.081 94 R HA -0.155 4.186 4.340 0.002 0.000 0.235 94 R C 2.304 178.601 176.300 -0.005 0.000 1.131 94 R CA 1.423 57.520 56.100 -0.005 0.000 0.960 94 R CB -0.209 30.085 30.300 -0.010 0.000 0.856 94 R HN 0.341 nan 8.270 nan 0.000 0.436 95 A N 0.487 123.305 122.820 -0.004 0.000 2.067 95 A HA -0.089 4.232 4.320 0.002 0.000 0.219 95 A C 1.527 179.110 177.584 -0.002 0.000 1.158 95 A CA 1.133 53.168 52.037 -0.003 0.000 0.661 95 A CB -0.093 18.906 19.000 -0.001 0.000 0.801 95 A HN 0.262 nan 8.150 nan 0.000 0.452 96 E N -1.174 119.025 120.200 -0.002 0.000 2.489 96 E HA 0.166 4.517 4.350 0.002 0.000 0.193 96 E C 1.166 177.764 176.600 -0.003 0.000 1.057 96 E CA 0.625 57.023 56.400 -0.003 0.000 0.866 96 E CB -0.136 29.561 29.700 -0.006 0.000 0.916 96 E HN 0.748 nan 8.360 nan 0.000 0.500 97 G N 1.268 110.069 108.800 0.001 0.000 2.147 97 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 97 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 97 G C 0.375 175.285 174.900 0.016 0.000 1.005 97 G CA 0.370 45.474 45.100 0.006 0.000 0.713 97 G HN 0.164 nan 8.290 nan 0.000 0.515 98 V N 0.127 120.052 119.914 0.017 0.000 2.555 98 V HA 0.229 4.350 4.120 0.002 0.000 0.286 98 V C 1.416 177.547 176.094 0.062 0.000 1.044 98 V CA 0.811 63.131 62.300 0.034 0.000 1.026 98 V CB 1.435 33.273 31.823 0.025 0.000 0.981 98 V HN 0.525 nan 8.190 nan 0.000 0.480 99 E N 3.839 124.106 120.200 0.112 0.000 2.340 99 E HA 0.273 4.624 4.350 0.002 0.000 0.194 99 E C -0.165 176.588 176.600 0.255 0.000 0.996 99 E CA 0.469 56.979 56.400 0.183 0.000 0.869 99 E CB 0.499 30.386 29.700 0.311 0.000 0.835 99 E HN 0.598 nan 8.360 nan 0.000 0.493 100 I N 0.694 121.393 120.570 0.214 0.000 2.534 100 I HA 0.403 4.574 4.170 0.002 0.000 0.288 100 I C -1.060 175.167 176.117 0.182 0.000 1.077 100 I CA -0.940 60.507 61.300 0.245 0.000 1.051 100 I CB 2.109 40.276 38.000 0.278 0.000 1.234 100 I HN -0.152 nan 8.210 nan 0.000 0.425 101 A N 5.981 128.906 122.820 0.175 0.000 2.318 101 A HA 0.707 5.028 4.320 0.002 0.000 0.317 101 A C -1.304 176.445 177.584 0.275 0.000 1.159 101 A CA -0.340 51.794 52.037 0.161 0.000 0.799 101 A CB 0.900 19.948 19.000 0.079 0.000 1.194 101 A HN 0.530 nan 8.150 nan 0.000 0.479 102 F N 3.818 123.826 119.950 0.096 0.000 2.361 102 F HA 0.546 5.074 4.527 0.001 0.000 0.364 102 F C 0.434 176.277 175.800 0.071 0.000 1.117 102 F CA -0.824 57.236 58.000 0.099 0.000 1.071 102 F CB 1.581 40.622 39.000 0.069 0.000 1.188 102 F HN 0.448 nan 8.300 nan 0.000 0.464 103 T N 5.859 120.320 114.554 -0.155 0.000 3.331 103 T HA 0.441 4.792 4.350 0.002 0.000 0.381 103 T C -2.924 171.586 174.700 -0.317 0.000 1.656 103 T CA -1.836 60.135 62.100 -0.215 0.000 1.453 103 T CB 0.490 69.336 68.868 -0.037 0.000 1.066 103 T HN 0.379 nan 8.240 nan 0.000 0.655 104 P HA 0.258 nan 4.420 nan 0.000 0.276 104 P C 0.298 177.445 177.300 -0.255 0.000 1.244 104 P CA -0.110 62.668 63.100 -0.535 0.000 0.801 104 P CB 0.978 32.124 31.700 -0.924 0.000 1.006 105 T N -2.448 112.020 114.554 -0.144 0.000 2.874 105 T HA 0.188 4.539 4.350 0.002 0.000 0.281 105 T C 1.392 176.123 174.700 0.052 0.000 0.994 105 T CA -0.252 61.855 62.100 0.012 0.000 1.015 105 T CB -0.201 68.680 68.868 0.021 0.000 1.028 105 T HN 0.292 nan 8.240 nan 0.000 0.523 106 T N 1.288 115.992 114.554 0.250 0.000 2.788 106 T HA -0.019 4.332 4.350 0.002 0.000 0.268 106 T C 2.357 177.188 174.700 0.218 0.000 1.044 106 T CA 1.331 63.658 62.100 0.378 0.000 1.139 106 T CB -0.762 68.304 68.868 0.330 0.000 0.867 106 T HN 0.802 nan 8.240 nan 0.000 0.454 107 A N 1.308 124.202 122.820 0.124 0.000 1.933 107 A HA 0.181 4.502 4.320 0.002 0.000 0.218 107 A C 2.582 180.183 177.584 0.029 0.000 1.175 107 A CA 1.715 53.803 52.037 0.085 0.000 0.628 107 A CB -0.915 18.121 19.000 0.059 0.000 0.814 107 A HN 0.503 nan 8.150 nan 0.000 0.444 108 A N -1.326 121.480 122.820 -0.023 0.000 1.968 108 A HA 0.014 4.335 4.320 0.002 0.000 0.217 108 A C 2.095 179.592 177.584 -0.146 0.000 1.169 108 A CA 1.654 53.652 52.037 -0.065 0.000 0.638 108 A CB -0.334 18.627 19.000 -0.065 0.000 0.812 108 A HN 0.420 nan 8.150 nan 0.000 0.446 109 M N -2.091 117.351 119.600 -0.262 0.000 2.394 109 M HA 0.118 4.599 4.480 0.002 0.000 0.266 109 M C 0.019 175.948 176.300 -0.618 0.000 1.098 109 M CA 1.056 56.044 55.300 -0.519 0.000 1.149 109 M CB -0.712 31.372 32.600 -0.861 0.000 1.369 109 M HN 0.479 nan 8.290 nan 0.000 0.450 110 Y N 0.400 120.722 120.300 0.037 0.000 2.480 110 Y HA 0.248 4.798 4.550 0.001 0.000 0.356 110 Y C -1.396 174.528 175.900 0.040 0.000 0.922 110 Y CA -1.589 56.544 58.100 0.056 0.000 1.146 110 Y CB -0.058 38.458 38.460 0.092 0.000 1.185 110 Y HN 0.137 nan 8.280 nan 0.000 0.624 111 P HA -0.141 nan 4.420 nan 0.000 0.220 111 P C 0.198 177.547 177.300 0.081 0.000 1.148 111 P CA 1.529 64.673 63.100 0.073 0.000 0.803 111 P CB 0.560 32.279 31.700 0.031 0.000 0.782 112 D N -0.536 119.923 120.400 0.098 0.000 2.501 112 D HA 0.232 4.873 4.640 0.002 0.000 0.226 112 D C 1.263 177.623 176.300 0.101 0.000 1.198 112 D CA 0.340 54.389 54.000 0.083 0.000 0.830 112 D CB 0.853 41.691 40.800 0.063 0.000 1.014 112 D HN 0.111 nan 8.370 nan 0.000 0.496 113 G N 1.481 110.364 108.800 0.139 0.000 2.569 113 G HA2 -0.296 3.665 3.960 0.002 0.000 0.259 113 G HA3 -0.296 3.665 3.960 0.002 0.000 0.259 113 G C -0.145 174.829 174.900 0.123 0.000 1.263 113 G CA -0.590 44.574 45.100 0.106 0.000 0.928 113 G HN 0.290 nan 8.290 nan 0.000 0.572 114 L N 1.549 122.799 121.223 0.045 0.000 2.282 114 L HA 0.489 4.830 4.340 0.002 0.000 0.287 114 L C 1.426 178.332 176.870 0.060 0.000 1.075 114 L CA -0.257 54.612 54.840 0.049 0.000 0.839 114 L CB 1.046 43.099 42.059 -0.011 0.000 1.219 114 L HN 0.751 nan 8.230 nan 0.000 0.434 115 R N 1.301 121.851 120.500 0.084 0.000 1.792 115 R HA 0.278 4.619 4.340 0.002 0.000 0.139 115 R C 0.080 176.414 176.300 0.057 0.000 2.091 115 R CA -0.161 55.975 56.100 0.060 0.000 1.697 115 R CB 0.390 30.724 30.300 0.056 0.000 1.340 115 R HN 0.422 nan 8.270 nan 0.000 0.481 116 T N 1.821 116.409 114.554 0.057 0.000 2.851 116 T HA 0.264 4.615 4.350 0.002 0.000 0.298 116 T C -0.155 174.590 174.700 0.074 0.000 0.977 116 T CA -0.090 62.039 62.100 0.048 0.000 1.126 116 T CB 1.205 70.089 68.868 0.026 0.000 0.916 116 T HN 0.583 nan 8.240 nan 0.000 0.529 117 T N -0.993 113.606 114.554 0.074 0.000 2.838 117 T HA 0.650 5.001 4.350 0.002 0.000 0.292 117 T C -0.563 174.204 174.700 0.112 0.000 1.113 117 T CA -0.871 61.289 62.100 0.100 0.000 1.008 117 T CB 0.964 69.887 68.868 0.092 0.000 1.259 117 T HN 0.264 nan 8.240 nan 0.000 0.520 118 V N 1.964 121.961 119.914 0.139 0.000 2.439 118 V HA 0.533 4.654 4.120 0.002 0.000 0.282 118 V C -0.117 176.052 176.094 0.125 0.000 1.039 118 V CA -0.467 61.943 62.300 0.183 0.000 0.913 118 V CB 1.163 33.114 31.823 0.212 0.000 0.983 118 V HN 0.965 nan 8.190 nan 0.000 0.460 119 Q N 7.101 126.977 119.800 0.127 0.000 2.398 119 Q HA 0.474 4.815 4.340 0.002 0.000 0.251 119 Q C -2.521 173.500 176.000 0.036 0.000 0.999 119 Q CA -1.475 54.373 55.803 0.075 0.000 0.874 119 Q CB 1.294 30.076 28.738 0.072 0.000 1.215 119 Q HN 0.536 nan 8.270 nan 0.000 0.470 120 P HA 0.299 nan 4.420 nan 0.000 0.273 120 P C -0.057 177.217 177.300 -0.044 0.000 1.250 120 P CA -0.393 62.683 63.100 -0.041 0.000 0.793 120 P CB 0.613 32.302 31.700 -0.019 0.000 1.011 121 G N 0.320 109.070 108.800 -0.083 0.000 2.588 121 G HA2 0.208 4.169 3.960 0.002 0.000 0.278 121 G HA3 0.208 4.169 3.960 0.002 0.000 0.278 121 G C -1.603 173.266 174.900 -0.053 0.000 1.307 121 G CA -0.883 44.176 45.100 -0.068 0.000 1.016 121 G HN 0.299 nan 8.290 nan 0.000 0.503 122 P HA -0.134 nan 4.420 nan 0.000 0.217 122 P C 2.018 179.292 177.300 -0.043 0.000 1.148 122 P CA 0.373 63.453 63.100 -0.034 0.000 0.834 122 P CB 0.088 31.767 31.700 -0.034 0.000 0.783 123 L N -0.144 121.031 121.223 -0.079 0.000 2.127 123 L HA -0.126 4.215 4.340 0.002 0.000 0.211 123 L C 2.110 178.924 176.870 -0.093 0.000 1.089 123 L CA 1.927 56.702 54.840 -0.109 0.000 0.757 123 L CB -1.496 40.459 42.059 -0.173 0.000 0.899 123 L HN -0.092 nan 8.230 nan 0.000 0.434 124 A N -0.787 121.998 122.820 -0.058 0.000 2.070 124 A HA 0.005 4.326 4.320 0.002 0.000 0.220 124 A C 2.283 179.982 177.584 0.193 0.000 1.159 124 A CA 1.391 53.488 52.037 0.101 0.000 0.656 124 A CB -0.857 18.221 19.000 0.131 0.000 0.800 124 A HN 0.555 nan 8.150 nan 0.000 0.453 125 A N -0.713 122.158 122.820 0.085 0.000 2.218 125 A HA 0.242 4.563 4.320 0.002 0.000 0.209 125 A C 0.757 178.375 177.584 0.057 0.000 1.168 125 A CA 0.105 52.186 52.037 0.073 0.000 0.804 125 A CB 0.013 19.035 19.000 0.036 0.000 0.834 125 A HN 0.614 nan 8.150 nan 0.000 0.482 126 E N -1.155 119.069 120.200 0.040 0.000 2.259 126 E HA 0.617 4.967 4.350 0.002 0.000 0.257 126 E C 0.216 176.812 176.600 -0.006 0.000 0.998 126 E CA -0.801 55.594 56.400 -0.008 0.000 0.866 126 E CB 1.013 30.680 29.700 -0.055 0.000 1.220 126 E HN 0.159 nan 8.360 nan 0.000 0.415 127 L N -0.285 120.854 121.223 -0.140 0.000 5.531 127 L HA -0.417 3.924 4.340 0.002 0.000 0.053 127 L C 1.741 178.653 176.870 0.070 0.000 2.831 127 L CA 1.327 55.983 54.840 -0.306 0.000 1.552 127 L CB -1.113 40.754 42.059 -0.319 0.000 2.889 127 L HN 0.636 nan 8.230 nan 0.000 0.964 128 E N 0.559 120.908 120.200 0.249 0.000 2.209 128 E HA -0.126 4.225 4.350 0.002 0.000 0.196 128 E C 1.860 178.556 176.600 0.161 0.000 0.993 128 E CA 1.428 57.988 56.400 0.266 0.000 0.819 128 E CB -0.383 29.499 29.700 0.303 0.000 0.745 128 E HN 0.744 nan 8.360 nan 0.000 0.477 129 G N 0.507 109.466 108.800 0.265 0.000 2.534 129 G HA2 -0.097 3.864 3.960 0.002 0.000 0.217 129 G HA3 -0.097 3.864 3.960 0.002 0.000 0.217 129 G C 1.567 176.525 174.900 0.096 0.000 1.128 129 G CA 0.644 45.861 45.100 0.195 0.000 0.784 129 G HN 0.373 nan 8.290 nan 0.000 0.542 130 G N 1.761 110.610 108.800 0.082 0.000 2.480 130 G HA2 -0.127 3.834 3.960 0.002 0.000 0.216 130 G HA3 -0.127 3.834 3.960 0.002 0.000 0.216 130 G C 0.083 175.009 174.900 0.043 0.000 1.200 130 G CA 1.112 46.245 45.100 0.055 0.000 0.782 130 G HN 0.439 nan 8.290 nan 0.000 0.554 131 P HA 0.130 nan 4.420 nan 0.000 0.231 131 P C 0.279 177.575 177.300 -0.006 0.000 1.168 131 P CA 0.570 63.680 63.100 0.016 0.000 0.779 131 P CB 0.402 32.111 31.700 0.013 0.000 0.844 132 R N -0.860 119.632 120.500 -0.014 0.000 2.629 132 R HA 0.229 4.570 4.340 0.002 0.000 0.275 132 R C -2.255 174.049 176.300 0.008 0.000 1.719 132 R CA -1.365 54.719 56.100 -0.027 0.000 1.472 132 R CB 0.918 31.157 30.300 -0.102 0.000 1.237 132 R HN -0.022 nan 8.270 nan 0.000 0.589 133 P HA -0.188 nan 4.420 nan 0.000 0.218 133 P C 1.140 178.466 177.300 0.043 0.000 1.146 133 P CA 1.407 64.531 63.100 0.041 0.000 0.813 133 P CB 0.324 32.042 31.700 0.031 0.000 0.778 134 T N -6.498 108.070 114.554 0.024 0.000 3.054 134 T HA 0.086 4.437 4.350 0.002 0.000 0.255 134 T C 1.561 176.248 174.700 -0.022 0.000 1.035 134 T CA -0.075 62.033 62.100 0.013 0.000 0.941 134 T CB -0.854 68.019 68.868 0.007 0.000 1.026 134 T HN 0.050 nan 8.240 nan 0.000 0.533 135 H N 1.347 120.318 119.070 -0.165 0.000 2.267 135 H HA -0.004 4.553 4.556 0.001 0.000 0.297 135 H C 1.327 176.465 175.328 -0.317 0.000 1.080 135 H CA 1.884 57.736 56.048 -0.326 0.000 1.278 135 H CB -0.715 28.712 29.762 -0.560 0.000 1.365 135 H HN 0.482 nan 8.280 nan 0.000 0.489 136 F N -0.137 119.704 119.950 -0.182 0.000 2.293 136 F HA -0.008 4.520 4.527 0.002 0.000 0.300 136 F C 2.711 178.417 175.800 -0.156 0.000 1.086 136 F CA 0.448 58.312 58.000 -0.227 0.000 1.375 136 F CB -0.243 38.701 39.000 -0.094 0.000 1.045 136 F HN 0.342 nan 8.300 nan 0.000 0.516 137 A N 0.393 123.243 122.820 0.049 0.000 1.933 137 A HA -0.065 4.256 4.320 0.002 0.000 0.218 137 A C 2.509 180.104 177.584 0.018 0.000 1.175 137 A CA 1.691 53.754 52.037 0.043 0.000 0.628 137 A CB -1.459 17.566 19.000 0.041 0.000 0.814 137 A HN 0.391 nan 8.150 nan 0.000 0.444 138 G N -0.602 108.166 108.800 -0.054 0.000 2.402 138 G HA2 -0.064 3.897 3.960 0.002 0.000 0.216 138 G HA3 -0.064 3.897 3.960 0.002 0.000 0.216 138 G C 1.498 176.388 174.900 -0.017 0.000 1.162 138 G CA 1.185 46.261 45.100 -0.040 0.000 0.777 138 G HN 0.298 nan 8.290 nan 0.000 0.539 139 V N 0.663 120.503 119.914 -0.122 0.000 2.270 139 V HA -0.100 4.021 4.120 0.002 0.000 0.245 139 V C 2.834 178.960 176.094 0.054 0.000 1.043 139 V CA 1.298 63.572 62.300 -0.042 0.000 1.014 139 V CB -0.456 31.329 31.823 -0.064 0.000 0.645 139 V HN 0.229 nan 8.190 nan 0.000 0.447 140 L N -0.123 121.127 121.223 0.046 0.000 2.083 140 L HA -0.131 4.210 4.340 0.002 0.000 0.209 140 L C 2.568 179.502 176.870 0.107 0.000 1.083 140 L CA 2.131 57.000 54.840 0.048 0.000 0.752 140 L CB -1.283 40.782 42.059 0.010 0.000 0.899 140 L HN 0.340 nan 8.230 nan 0.000 0.433 141 T N -1.600 113.029 114.554 0.126 0.000 2.708 141 T HA -0.179 4.172 4.350 0.002 0.000 0.266 141 T C 1.983 176.793 174.700 0.183 0.000 1.037 141 T CA 1.563 63.762 62.100 0.166 0.000 1.146 141 T CB -0.360 68.621 68.868 0.188 0.000 0.865 141 T HN 0.148 nan 8.240 nan 0.000 0.435 142 V N 1.174 121.218 119.914 0.216 0.000 2.515 142 V HA -0.098 4.023 4.120 0.002 0.000 0.250 142 V C 2.421 178.634 176.094 0.198 0.000 1.058 142 V CA 1.290 63.732 62.300 0.236 0.000 1.064 142 V CB -0.324 31.704 31.823 0.343 0.000 0.675 142 V HN 0.324 nan 8.190 nan 0.000 0.461 143 V N -0.175 119.856 119.914 0.194 0.000 2.453 143 V HA -0.174 3.946 4.120 0.002 0.000 0.247 143 V C 2.379 178.575 176.094 0.169 0.000 1.048 143 V CA 1.950 64.378 62.300 0.214 0.000 1.049 143 V CB -0.476 31.483 31.823 0.227 0.000 0.672 143 V HN 0.585 nan 8.190 nan 0.000 0.457 144 L N 0.389 121.700 121.223 0.147 0.000 2.012 144 L HA -0.184 4.157 4.340 0.002 0.000 0.210 144 L C 2.373 179.304 176.870 0.101 0.000 1.073 144 L CA 2.027 56.950 54.840 0.139 0.000 0.748 144 L CB -0.711 41.452 42.059 0.173 0.000 0.891 144 L HN 0.213 nan 8.230 nan 0.000 0.431 145 K N -0.688 119.766 120.400 0.090 0.000 2.026 145 K HA -0.154 4.167 4.320 0.002 0.000 0.208 145 K C 2.100 178.733 176.600 0.054 0.000 1.048 145 K CA 1.801 58.116 56.287 0.046 0.000 0.929 145 K CB -0.391 32.112 32.500 0.006 0.000 0.713 145 K HN 0.334 nan 8.250 nan 0.000 0.439 146 L N 0.885 122.170 121.223 0.102 0.000 2.042 146 L HA -0.207 4.134 4.340 0.002 0.000 0.210 146 L C 2.321 179.238 176.870 0.077 0.000 1.076 146 L CA 1.118 56.036 54.840 0.130 0.000 0.749 146 L CB -0.425 41.747 42.059 0.189 0.000 0.893 146 L HN 0.207 nan 8.230 nan 0.000 0.432 147 L N -0.930 120.345 121.223 0.086 0.000 2.141 147 L HA -0.191 4.150 4.340 0.002 0.000 0.209 147 L C 2.759 179.640 176.870 0.019 0.000 1.094 147 L CA 0.848 55.725 54.840 0.062 0.000 0.763 147 L CB -0.415 41.696 42.059 0.086 0.000 0.908 147 L HN 0.353 nan 8.230 nan 0.000 0.437 148 Q N -0.288 119.520 119.800 0.013 0.000 2.187 148 Q HA -0.041 4.300 4.340 0.002 0.000 0.199 148 Q C 2.274 178.242 176.000 -0.053 0.000 0.957 148 Q CA 1.255 57.048 55.803 -0.017 0.000 0.857 148 Q CB 0.021 28.750 28.738 -0.014 0.000 0.929 148 Q HN 0.552 nan 8.270 nan 0.000 0.453 149 I N -0.306 120.225 120.570 -0.065 0.000 2.193 149 I HA -0.195 3.976 4.170 0.002 0.000 0.240 149 I C 2.060 178.061 176.117 -0.193 0.000 1.084 149 I CA 0.866 62.081 61.300 -0.140 0.000 1.365 149 I CB -0.039 37.861 38.000 -0.166 0.000 1.064 149 I HN -0.062 nan 8.210 nan 0.000 0.410 150 V N -0.645 119.172 119.914 -0.161 0.000 2.878 150 V HA 0.055 4.175 4.120 0.002 0.000 0.250 150 V C 0.929 176.961 176.094 -0.103 0.000 1.075 150 V CA 0.227 62.429 62.300 -0.163 0.000 1.096 150 V CB -0.547 31.204 31.823 -0.120 0.000 0.724 150 V HN 0.391 nan 8.190 nan 0.000 0.467 151 R N -0.137 120.325 120.500 -0.064 0.000 3.188 151 R HA -0.138 4.203 4.340 0.002 0.000 0.247 151 R C -2.321 173.960 176.300 -0.032 0.000 0.918 151 R CA 0.555 56.629 56.100 -0.043 0.000 0.629 151 R CB -1.917 28.348 30.300 -0.058 0.000 1.087 151 R HN 0.448 nan 8.270 nan 0.000 0.462 152 P HA 0.103 nan 4.420 nan 0.000 0.276 152 P C 0.229 177.537 177.300 0.014 0.000 1.244 152 P CA -0.323 62.783 63.100 0.010 0.000 0.801 152 P CB 0.703 32.428 31.700 0.042 0.000 1.006 153 D N 0.781 121.194 120.400 0.022 0.000 2.194 153 D HA 0.000 4.641 4.640 0.002 0.000 0.204 153 D C 0.573 176.877 176.300 0.007 0.000 0.964 153 D CA 1.252 55.261 54.000 0.015 0.000 0.846 153 D CB 0.478 41.292 40.800 0.023 0.000 0.962 153 D HN 0.403 nan 8.370 nan 0.000 0.490 154 R N -0.087 120.429 120.500 0.026 0.000 2.725 154 R HA 0.575 4.916 4.340 0.002 0.000 0.277 154 R C -1.270 174.997 176.300 -0.055 0.000 0.987 154 R CA -0.628 55.430 56.100 -0.070 0.000 0.901 154 R CB 3.255 33.484 30.300 -0.118 0.000 1.207 154 R HN -0.179 nan 8.270 nan 0.000 0.463 155 V N 3.400 123.197 119.914 -0.195 0.000 2.656 155 V HA 0.613 4.734 4.120 0.002 0.000 0.307 155 V C -1.580 174.332 176.094 -0.303 0.000 1.051 155 V CA -0.670 61.589 62.300 -0.069 0.000 0.893 155 V CB 1.580 33.456 31.823 0.087 0.000 0.999 155 V HN 0.565 nan 8.190 nan 0.000 0.426 156 F N 6.465 126.327 119.950 -0.147 0.000 2.458 156 F HA 0.730 5.258 4.527 0.001 0.000 0.336 156 F C -0.366 175.204 175.800 -0.383 0.000 1.114 156 F CA -0.641 57.281 58.000 -0.131 0.000 0.987 156 F CB 1.611 40.559 39.000 -0.087 0.000 1.130 156 F HN 0.325 nan 8.300 nan 0.000 0.458 157 F N 0.401 120.438 119.950 0.144 0.000 2.588 157 F HA 0.650 5.178 4.527 0.001 0.000 0.310 157 F C 0.535 176.398 175.800 0.104 0.000 1.082 157 F CA -1.205 56.860 58.000 0.109 0.000 0.929 157 F CB 2.002 41.030 39.000 0.048 0.000 1.254 157 F HN 0.559 nan 8.300 nan 0.000 0.455 158 G N 0.925 109.891 108.800 0.277 0.000 2.444 158 G HA2 0.234 4.195 3.960 0.002 0.000 0.268 158 G HA3 0.234 4.195 3.960 0.002 0.000 0.268 158 G C 0.333 175.353 174.900 0.201 0.000 1.203 158 G CA -0.295 44.923 45.100 0.196 0.000 0.835 158 G HN 0.857 nan 8.290 nan 0.000 0.543 159 E N 0.493 120.804 120.200 0.185 0.000 2.338 159 E HA -0.107 4.244 4.350 0.002 0.000 0.197 159 E C 2.186 178.925 176.600 0.232 0.000 1.007 159 E CA 0.466 57.006 56.400 0.233 0.000 0.849 159 E CB 0.146 29.973 29.700 0.211 0.000 0.774 159 E HN 0.643 nan 8.360 nan 0.000 0.506 160 K N 1.015 121.517 120.400 0.170 0.000 2.074 160 K HA -0.157 4.164 4.320 0.002 0.000 0.209 160 K C 0.186 176.895 176.600 0.182 0.000 1.048 160 K CA 1.270 57.646 56.287 0.148 0.000 0.926 160 K CB 0.126 32.697 32.500 0.118 0.000 0.713 160 K HN 0.004 nan 8.250 nan 0.000 0.444 161 D N 0.527 121.044 120.400 0.195 0.000 2.767 161 D HA -0.020 4.620 4.640 0.002 0.000 0.241 161 D C 0.199 176.610 176.300 0.184 0.000 1.187 161 D CA -0.104 54.020 54.000 0.207 0.000 0.999 161 D CB 0.339 41.268 40.800 0.215 0.000 1.042 161 D HN 0.224 nan 8.370 nan 0.000 0.510 162 Y N 1.876 122.222 120.300 0.078 0.000 2.165 162 Y HA -0.292 4.259 4.550 0.001 0.000 0.286 162 Y C 2.483 178.368 175.900 -0.025 0.000 1.155 162 Y CA 1.941 60.059 58.100 0.030 0.000 1.164 162 Y CB 0.213 38.692 38.460 0.032 0.000 0.978 162 Y HN 0.216 nan 8.280 nan 0.000 0.513 163 Q N -0.133 119.683 119.800 0.027 0.000 2.124 163 Q HA -0.294 4.047 4.340 0.002 0.000 0.202 163 Q C 2.374 178.147 176.000 -0.379 0.000 0.977 163 Q CA 1.846 57.541 55.803 -0.179 0.000 0.850 163 Q CB -0.253 28.438 28.738 -0.080 0.000 0.901 163 Q HN 0.718 nan 8.270 nan 0.000 0.429 164 Q N -0.003 119.690 119.800 -0.179 0.000 2.084 164 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 164 Q C 2.117 177.908 176.000 -0.348 0.000 0.978 164 Q CA 1.375 57.069 55.803 -0.181 0.000 0.844 164 Q CB -0.177 28.645 28.738 0.139 0.000 0.898 164 Q HN 0.459 nan 8.270 nan 0.000 0.426 165 L N 0.287 121.321 121.223 -0.314 0.000 2.046 165 L HA -0.139 4.201 4.340 0.002 0.000 0.208 165 L C 2.167 178.780 176.870 -0.429 0.000 1.077 165 L CA 1.530 56.147 54.840 -0.373 0.000 0.747 165 L CB -0.642 41.258 42.059 -0.266 0.000 0.896 165 L HN 0.151 nan 8.230 nan 0.000 0.432 166 V N -0.339 119.273 119.914 -0.504 0.000 2.343 166 V HA -0.297 3.824 4.120 0.002 0.000 0.247 166 V C 2.587 178.460 176.094 -0.368 0.000 1.051 166 V CA 2.012 64.048 62.300 -0.440 0.000 1.036 166 V CB -0.579 30.973 31.823 -0.451 0.000 0.654 166 V HN 0.450 nan 8.190 nan 0.000 0.451 167 L N -0.692 120.281 121.223 -0.418 0.000 2.141 167 L HA -0.147 4.194 4.340 0.002 0.000 0.209 167 L C 2.388 179.054 176.870 -0.339 0.000 1.094 167 L CA 1.046 55.653 54.840 -0.388 0.000 0.763 167 L CB -0.447 41.315 42.059 -0.495 0.000 0.908 167 L HN 0.260 nan 8.230 nan 0.000 0.437 168 I N -0.179 120.158 120.570 -0.388 0.000 2.315 168 I HA -0.223 3.948 4.170 0.002 0.000 0.248 168 I C 2.604 178.560 176.117 -0.268 0.000 1.117 168 I CA 1.401 62.478 61.300 -0.371 0.000 1.404 168 I CB -1.021 36.603 38.000 -0.627 0.000 1.071 168 I HN 0.272 nan 8.210 nan 0.000 0.419 169 R N 0.390 120.734 120.500 -0.260 0.000 2.096 169 R HA -0.166 4.175 4.340 0.002 0.000 0.235 169 R C 2.260 178.449 176.300 -0.186 0.000 1.127 169 R CA 1.134 57.119 56.100 -0.192 0.000 0.968 169 R CB -0.221 29.968 30.300 -0.184 0.000 0.861 169 R HN 0.514 nan 8.270 nan 0.000 0.440 170 Q N 0.353 120.020 119.800 -0.221 0.000 2.079 170 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 170 Q C 2.220 178.057 176.000 -0.272 0.000 0.974 170 Q CA 1.179 56.848 55.803 -0.223 0.000 0.840 170 Q CB -0.160 28.438 28.738 -0.232 0.000 0.898 170 Q HN 0.223 nan 8.270 nan 0.000 0.430 171 L N 0.241 121.285 121.223 -0.298 0.000 2.012 171 L HA -0.177 4.164 4.340 0.002 0.000 0.210 171 L C 2.144 178.857 176.870 -0.263 0.000 1.073 171 L CA 1.437 56.051 54.840 -0.377 0.000 0.748 171 L CB -0.422 41.489 42.059 -0.248 0.000 0.891 171 L HN -0.030 nan 8.230 nan 0.000 0.431 172 V N 0.091 119.917 119.914 -0.147 0.000 2.295 172 V HA -0.282 3.839 4.120 0.002 0.000 0.246 172 V C 2.794 178.855 176.094 -0.056 0.000 1.049 172 V CA 1.704 63.967 62.300 -0.062 0.000 1.024 172 V CB -1.216 30.577 31.823 -0.050 0.000 0.648 172 V HN 0.642 nan 8.190 nan 0.000 0.447 173 A N 0.017 122.781 122.820 -0.092 0.000 1.858 173 A HA -0.248 4.073 4.320 0.002 0.000 0.216 173 A C 1.969 179.518 177.584 -0.060 0.000 1.190 173 A CA 2.052 54.047 52.037 -0.070 0.000 0.617 173 A CB -0.732 18.218 19.000 -0.085 0.000 0.827 173 A HN 0.539 nan 8.150 nan 0.000 0.443 174 D N -0.872 119.447 120.400 -0.136 0.000 2.178 174 D HA -0.088 4.553 4.640 0.002 0.000 0.201 174 D C 1.143 177.485 176.300 0.071 0.000 0.980 174 D CA 1.030 54.950 54.000 -0.133 0.000 0.842 174 D CB -0.317 40.281 40.800 -0.336 0.000 0.948 174 D HN 0.645 nan 8.370 nan 0.000 0.472 175 F N -0.496 119.439 119.950 -0.025 0.000 2.653 175 F HA 0.132 4.660 4.527 0.002 0.000 0.304 175 F C 0.065 175.854 175.800 -0.017 0.000 1.092 175 F CA -0.681 57.308 58.000 -0.018 0.000 1.279 175 F CB -0.114 38.877 39.000 -0.015 0.000 1.044 175 F HN -0.204 nan 8.300 nan 0.000 0.564 176 N N 1.198 119.983 118.700 0.141 0.000 2.725 176 N HA -0.201 4.540 4.740 0.002 0.000 0.249 176 N C -0.629 174.919 175.510 0.064 0.000 1.103 176 N CA 0.165 53.259 53.050 0.073 0.000 0.707 176 N CB -1.588 36.935 38.487 0.059 0.000 1.043 176 N HN 0.250 nan 8.380 nan 0.000 0.553 177 L N 0.094 121.362 121.223 0.076 0.000 2.455 177 L HA 0.097 4.438 4.340 0.002 0.000 0.272 177 L C 0.895 177.782 176.870 0.027 0.000 1.174 177 L CA 0.096 54.971 54.840 0.058 0.000 0.869 177 L CB 0.335 42.437 42.059 0.071 0.000 1.130 177 L HN 0.126 nan 8.230 nan 0.000 0.474 178 D N 3.586 123.997 120.400 0.018 0.000 2.619 178 D HA 0.308 4.949 4.640 0.002 0.000 0.224 178 D C -0.901 175.401 176.300 0.003 0.000 1.133 178 D CA 0.144 54.148 54.000 0.006 0.000 1.017 178 D CB 0.369 41.170 40.800 0.001 0.000 1.077 178 D HN 0.167 nan 8.370 nan 0.000 0.503 179 V N 1.125 121.039 119.914 0.001 0.000 3.048 179 V HA 0.742 4.863 4.120 0.002 0.000 0.303 179 V C -1.311 174.769 176.094 -0.023 0.000 1.214 179 V CA -0.755 61.542 62.300 -0.005 0.000 0.984 179 V CB 1.965 33.795 31.823 0.011 0.000 1.054 179 V HN 0.367 nan 8.190 nan 0.000 0.430 180 A N 5.197 127.989 122.820 -0.046 0.000 2.301 180 A HA 0.757 5.078 4.320 0.002 0.000 0.298 180 A C -0.590 176.924 177.584 -0.117 0.000 1.185 180 A CA -0.398 51.594 52.037 -0.074 0.000 0.830 180 A CB 1.116 20.068 19.000 -0.081 0.000 1.112 180 A HN 1.118 nan 8.150 nan 0.000 0.508 181 V N 3.766 123.622 119.914 -0.096 0.000 2.406 181 V HA 0.292 4.413 4.120 0.002 0.000 0.272 181 V C -0.113 175.895 176.094 -0.142 0.000 1.043 181 V CA -0.312 61.936 62.300 -0.087 0.000 0.915 181 V CB 1.192 32.989 31.823 -0.043 0.000 0.988 181 V HN 0.583 nan 8.190 nan 0.000 0.466 182 V N 4.587 124.344 119.914 -0.263 0.000 2.357 182 V HA 0.594 4.715 4.120 0.002 0.000 0.284 182 V C 0.804 176.863 176.094 -0.057 0.000 1.018 182 V CA -0.403 61.741 62.300 -0.259 0.000 0.841 182 V CB 1.527 32.970 31.823 -0.634 0.000 0.991 182 V HN 0.935 nan 8.190 nan 0.000 0.437 183 G N 3.802 112.618 108.800 0.027 0.000 2.372 183 G HA2 0.530 4.491 3.960 0.002 0.000 0.283 183 G HA3 0.530 4.491 3.960 0.002 0.000 0.283 183 G C -0.718 174.262 174.900 0.133 0.000 1.177 183 G CA -0.258 44.903 45.100 0.102 0.000 0.842 183 G HN 0.538 nan 8.290 nan 0.000 0.503 184 V N 4.616 124.632 119.914 0.169 0.000 2.459 184 V HA 0.301 4.422 4.120 0.002 0.000 0.295 184 V C -1.984 174.189 176.094 0.131 0.000 1.029 184 V CA -1.634 60.763 62.300 0.160 0.000 0.874 184 V CB 2.159 34.093 31.823 0.185 0.000 0.985 184 V HN 0.590 nan 8.190 nan 0.000 0.438 185 P HA 0.047 nan 4.420 nan 0.000 0.265 185 P C 0.039 177.388 177.300 0.083 0.000 1.187 185 P CA 0.243 63.396 63.100 0.088 0.000 0.766 185 P CB 0.194 31.935 31.700 0.067 0.000 0.820 186 T N 2.461 117.061 114.554 0.077 0.000 2.902 186 T HA 0.120 4.471 4.350 0.002 0.000 0.301 186 T C 0.308 175.040 174.700 0.052 0.000 1.012 186 T CA -0.096 62.045 62.100 0.068 0.000 1.151 186 T CB -0.014 68.891 68.868 0.062 0.000 0.946 186 T HN 0.036 nan 8.240 nan 0.000 0.542 187 V N 5.888 125.834 119.914 0.053 0.000 2.498 187 V HA 0.408 4.529 4.120 0.002 0.000 0.279 187 V C 0.548 176.654 176.094 0.019 0.000 1.048 187 V CA -0.377 61.948 62.300 0.042 0.000 0.967 187 V CB 0.940 32.799 31.823 0.060 0.000 0.988 187 V HN 0.740 nan 8.190 nan 0.000 0.473 188 R N 2.625 123.132 120.500 0.011 0.000 2.807 188 R HA 0.518 4.859 4.340 0.002 0.000 0.276 188 R C -0.580 175.713 176.300 -0.012 0.000 0.979 188 R CA -0.954 55.143 56.100 -0.005 0.000 0.928 188 R CB 1.877 32.178 30.300 0.001 0.000 1.191 188 R HN 0.612 nan 8.270 nan 0.000 0.471 189 E N 0.616 120.801 120.200 -0.024 0.000 2.397 189 E HA 0.045 4.395 4.350 0.002 0.000 0.254 189 E C 0.951 177.544 176.600 -0.013 0.000 1.231 189 E CA 0.195 56.581 56.400 -0.023 0.000 0.954 189 E CB 0.592 30.272 29.700 -0.033 0.000 1.024 189 E HN 0.752 nan 8.360 nan 0.000 0.481 190 A N 1.517 124.330 122.820 -0.011 0.000 1.948 190 A HA -0.235 4.086 4.320 0.002 0.000 0.220 190 A C 1.360 178.939 177.584 -0.008 0.000 1.177 190 A CA 2.318 54.350 52.037 -0.008 0.000 0.636 190 A CB -0.530 18.465 19.000 -0.008 0.000 0.815 190 A HN 0.610 nan 8.150 nan 0.000 0.449 191 D N -2.856 117.538 120.400 -0.011 0.000 2.340 191 D HA 0.303 4.944 4.640 0.002 0.000 0.220 191 D C 1.158 177.452 176.300 -0.009 0.000 1.039 191 D CA 1.114 55.108 54.000 -0.010 0.000 0.866 191 D CB -0.285 40.508 40.800 -0.012 0.000 0.913 191 D HN 0.812 nan 8.370 nan 0.000 0.523 192 G N -0.009 108.786 108.800 -0.008 0.000 2.253 192 G HA2 -0.234 3.727 3.960 0.002 0.000 0.209 192 G HA3 -0.234 3.727 3.960 0.002 0.000 0.209 192 G C -0.012 174.883 174.900 -0.008 0.000 0.997 192 G CA -0.113 44.984 45.100 -0.005 0.000 0.640 192 G HN 0.417 nan 8.290 nan 0.000 0.496 193 L N 2.575 123.789 121.223 -0.016 0.000 2.584 193 L HA 0.605 4.946 4.340 0.002 0.000 0.272 193 L C 1.059 177.912 176.870 -0.028 0.000 1.195 193 L CA 0.393 55.219 54.840 -0.023 0.000 0.920 193 L CB 0.138 42.178 42.059 -0.031 0.000 1.173 193 L HN 1.012 nan 8.230 nan 0.000 0.489 194 A N 6.999 129.806 122.820 -0.021 0.000 2.524 194 A HA 0.240 4.561 4.320 0.002 0.000 0.250 194 A C 0.470 178.018 177.584 -0.059 0.000 1.078 194 A CA -0.305 51.720 52.037 -0.020 0.000 0.761 194 A CB -0.274 18.728 19.000 0.004 0.000 1.012 194 A HN 0.844 nan 8.150 nan 0.000 0.500 195 M N 2.329 121.873 119.600 -0.093 0.000 2.245 195 M HA 0.266 4.747 4.480 0.002 0.000 0.344 195 M C 0.532 176.668 176.300 -0.274 0.000 1.170 195 M CA 0.889 56.044 55.300 -0.242 0.000 1.135 195 M CB 0.590 32.997 32.600 -0.321 0.000 1.574 195 M HN 0.754 nan 8.290 nan 0.000 0.452 196 S N 0.545 116.033 115.700 -0.352 0.000 2.542 196 S HA 0.260 4.731 4.470 0.002 0.000 0.276 196 S C 0.325 174.873 174.600 -0.087 0.000 1.148 196 S CA -0.748 57.392 58.200 -0.099 0.000 0.886 196 S CB 1.750 64.946 63.200 -0.007 0.000 1.109 196 S HN 0.687 nan 8.310 nan 0.000 0.458 197 S N 2.197 117.983 115.700 0.143 0.000 2.419 197 S HA -0.104 4.367 4.470 0.002 0.000 0.233 197 S C 1.925 176.430 174.600 -0.159 0.000 1.016 197 S CA 1.350 59.580 58.200 0.050 0.000 0.974 197 S CB -0.279 62.978 63.200 0.094 0.000 0.786 197 S HN 0.740 nan 8.310 nan 0.000 0.492 198 R N 1.273 121.734 120.500 -0.065 0.000 2.280 198 R HA 0.099 4.440 4.340 0.002 0.000 0.207 198 R C 1.064 177.282 176.300 -0.137 0.000 1.043 198 R CA 1.023 57.084 56.100 -0.063 0.000 1.006 198 R CB -0.490 29.889 30.300 0.131 0.000 0.885 198 R HN 0.184 nan 8.270 nan 0.000 0.467 199 N N 2.213 120.828 118.700 -0.142 0.000 2.364 199 N HA -0.165 4.575 4.740 0.002 0.000 0.183 199 N C 1.605 177.014 175.510 -0.168 0.000 1.022 199 N CA 1.458 54.437 53.050 -0.119 0.000 0.883 199 N CB -0.280 38.134 38.487 -0.121 0.000 0.965 199 N HN 0.535 nan 8.380 nan 0.000 0.438 200 R N -0.357 119.949 120.500 -0.324 0.000 2.285 200 R HA -0.080 4.261 4.340 0.002 0.000 0.213 200 R C 0.760 176.888 176.300 -0.287 0.000 1.068 200 R CA 0.980 56.873 56.100 -0.345 0.000 1.004 200 R CB -0.630 29.395 30.300 -0.459 0.000 0.873 200 R HN 0.373 nan 8.270 nan 0.000 0.467 201 Y N 1.074 121.360 120.300 -0.023 0.000 2.466 201 Y HA 0.268 4.819 4.550 0.002 0.000 0.272 201 Y C 0.433 176.323 175.900 -0.017 0.000 1.169 201 Y CA -0.758 57.331 58.100 -0.019 0.000 1.285 201 Y CB 0.442 38.892 38.460 -0.017 0.000 1.078 201 Y HN -0.095 nan 8.280 nan 0.000 0.523 202 L N 2.142 123.410 121.223 0.076 0.000 2.265 202 L HA 0.194 4.535 4.340 0.002 0.000 0.288 202 L C -0.060 176.826 176.870 0.027 0.000 1.058 202 L CA -0.883 53.983 54.840 0.044 0.000 0.809 202 L CB 0.487 42.553 42.059 0.011 0.000 1.179 202 L HN 0.197 nan 8.230 nan 0.000 0.429 203 D N 4.310 124.727 120.400 0.028 0.000 2.414 203 D HA 0.179 4.820 4.640 0.002 0.000 0.251 203 D C -1.662 174.642 176.300 0.007 0.000 1.252 203 D CA -1.687 52.324 54.000 0.018 0.000 0.999 203 D CB 0.031 40.842 40.800 0.018 0.000 1.093 203 D HN 0.194 nan 8.370 nan 0.000 0.515 204 P HA -0.294 nan 4.420 nan 0.000 0.216 204 P C 1.203 178.502 177.300 -0.002 0.000 1.157 204 P CA 2.446 65.546 63.100 -0.001 0.000 0.880 204 P CB -0.163 31.536 31.700 -0.001 0.000 0.791 205 A N 0.139 122.959 122.820 0.000 0.000 1.855 205 A HA -0.219 4.102 4.320 0.002 0.000 0.215 205 A C 2.449 180.032 177.584 -0.001 0.000 1.191 205 A CA 1.857 53.894 52.037 -0.000 0.000 0.613 205 A CB -1.478 17.522 19.000 0.001 0.000 0.829 205 A HN 0.214 nan 8.150 nan 0.000 0.442 206 Q N -1.155 118.646 119.800 0.002 0.000 2.084 206 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 206 Q C 2.306 178.305 176.000 -0.002 0.000 0.978 206 Q CA 1.691 57.495 55.803 0.002 0.000 0.844 206 Q CB -0.204 28.540 28.738 0.010 0.000 0.898 206 Q HN 0.576 nan 8.270 nan 0.000 0.426 207 R N 1.087 121.585 120.500 -0.004 0.000 2.081 207 R HA -0.123 4.218 4.340 0.002 0.000 0.235 207 R C 1.944 178.237 176.300 -0.011 0.000 1.131 207 R CA 1.688 57.782 56.100 -0.010 0.000 0.960 207 R CB -0.707 29.585 30.300 -0.014 0.000 0.856 207 R HN 0.247 nan 8.270 nan 0.000 0.436 208 A N 0.227 123.042 122.820 -0.008 0.000 1.877 208 A HA -0.006 4.315 4.320 0.002 0.000 0.216 208 A C 2.382 179.961 177.584 -0.008 0.000 1.186 208 A CA 1.758 53.790 52.037 -0.008 0.000 0.620 208 A CB -1.087 17.909 19.000 -0.006 0.000 0.822 208 A HN 0.496 nan 8.150 nan 0.000 0.443 209 A N -0.356 122.460 122.820 -0.007 0.000 2.015 209 A HA 0.271 4.592 4.320 0.002 0.000 0.219 209 A C 2.360 179.938 177.584 -0.009 0.000 1.163 209 A CA 1.607 53.639 52.037 -0.007 0.000 0.646 209 A CB -0.812 18.184 19.000 -0.006 0.000 0.806 209 A HN 1.062 nan 8.150 nan 0.000 0.448 210 A N -0.525 122.289 122.820 -0.010 0.000 2.125 210 A HA -0.003 4.318 4.320 0.002 0.000 0.219 210 A C 2.124 179.700 177.584 -0.013 0.000 1.156 210 A CA 1.437 53.466 52.037 -0.013 0.000 0.671 210 A CB -0.885 18.107 19.000 -0.014 0.000 0.794 210 A HN 0.788 nan 8.150 nan 0.000 0.459 211 V N -0.289 119.618 119.914 -0.012 0.000 2.867 211 V HA -0.166 3.955 4.120 0.002 0.000 0.260 211 V C 2.570 178.659 176.094 -0.009 0.000 1.099 211 V CA 1.888 64.181 62.300 -0.011 0.000 1.122 211 V CB -0.741 31.076 31.823 -0.010 0.000 0.708 211 V HN 0.612 nan 8.190 nan 0.000 0.490 212 A N -0.271 122.544 122.820 -0.009 0.000 1.978 212 A HA -0.161 4.160 4.320 0.002 0.000 0.220 212 A C 2.019 179.598 177.584 -0.007 0.000 1.170 212 A CA 2.048 54.080 52.037 -0.007 0.000 0.636 212 A CB -0.508 18.487 19.000 -0.008 0.000 0.810 212 A HN 0.532 nan 8.150 nan 0.000 0.448 213 L N 0.526 121.742 121.223 -0.012 0.000 1.994 213 L HA -0.179 4.162 4.340 0.002 0.000 0.208 213 L C 3.063 179.930 176.870 -0.005 0.000 1.071 213 L CA 2.468 57.301 54.840 -0.013 0.000 0.745 213 L CB -0.787 41.260 42.059 -0.020 0.000 0.892 213 L HN 0.571 nan 8.230 nan 0.000 0.431 214 S N -0.944 114.754 115.700 -0.003 0.000 2.406 214 S HA -0.086 4.385 4.470 0.002 0.000 0.228 214 S C 2.122 176.727 174.600 0.009 0.000 1.020 214 S CA 0.680 58.882 58.200 0.003 0.000 0.965 214 S CB -0.677 62.524 63.200 0.001 0.000 0.798 214 S HN 0.304 nan 8.310 nan 0.000 0.488 215 A N 2.099 124.922 122.820 0.005 0.000 1.930 215 A HA 0.335 4.656 4.320 0.002 0.000 0.217 215 A C 2.525 180.118 177.584 0.014 0.000 1.175 215 A CA 1.643 53.684 52.037 0.007 0.000 0.627 215 A CB -1.429 17.571 19.000 0.000 0.000 0.815 215 A HN 0.837 nan 8.150 nan 0.000 0.443 216 A N -0.167 122.659 122.820 0.011 0.000 1.873 216 A HA -0.016 4.305 4.320 0.002 0.000 0.215 216 A C 2.179 179.777 177.584 0.022 0.000 1.186 216 A CA 1.437 53.483 52.037 0.014 0.000 0.616 216 A CB -0.591 18.413 19.000 0.007 0.000 0.823 216 A HN 0.461 nan 8.150 nan 0.000 0.442 217 L N -0.662 120.572 121.223 0.018 0.000 2.017 217 L HA -0.166 4.175 4.340 0.002 0.000 0.208 217 L C 2.789 179.681 176.870 0.037 0.000 1.073 217 L CA 1.902 56.753 54.840 0.018 0.000 0.745 217 L CB -1.060 41.004 42.059 0.008 0.000 0.894 217 L HN 0.368 nan 8.230 nan 0.000 0.432 218 T N -0.135 114.451 114.554 0.054 0.000 2.867 218 T HA -0.117 4.234 4.350 0.002 0.000 0.268 218 T C 1.999 176.806 174.700 0.178 0.000 1.057 218 T CA 1.121 63.290 62.100 0.115 0.000 1.136 218 T CB -0.214 68.711 68.868 0.095 0.000 0.874 218 T HN 0.429 nan 8.240 nan 0.000 0.466 219 A N 1.669 124.548 122.820 0.098 0.000 1.877 219 A HA 0.173 4.494 4.320 0.002 0.000 0.216 219 A C 2.692 180.339 177.584 0.105 0.000 1.186 219 A CA 1.769 53.861 52.037 0.093 0.000 0.620 219 A CB -1.195 17.832 19.000 0.046 0.000 0.822 219 A HN 0.503 nan 8.150 nan 0.000 0.443 220 A N -0.091 122.770 122.820 0.067 0.000 1.908 220 A HA 0.118 4.439 4.320 0.002 0.000 0.218 220 A C 2.502 180.106 177.584 0.034 0.000 1.181 220 A CA 2.211 54.275 52.037 0.044 0.000 0.627 220 A CB -1.053 17.961 19.000 0.024 0.000 0.818 220 A HN 1.125 nan 8.150 nan 0.000 0.445 221 A N -1.041 121.793 122.820 0.023 0.000 1.972 221 A HA -0.170 4.151 4.320 0.002 0.000 0.219 221 A C 1.930 179.422 177.584 -0.154 0.000 1.169 221 A CA 1.998 53.990 52.037 -0.074 0.000 0.635 221 A CB -0.759 18.172 19.000 -0.115 0.000 0.810 221 A HN 0.698 nan 8.150 nan 0.000 0.446 222 H N -1.153 117.926 119.070 0.016 0.000 2.448 222 H HA 0.321 4.877 4.556 0.001 0.000 0.292 222 H C 2.291 177.654 175.328 0.059 0.000 1.035 222 H CA 0.932 57.002 56.048 0.038 0.000 1.349 222 H CB -0.005 29.778 29.762 0.035 0.000 1.425 222 H HN 0.497 nan 8.280 nan 0.000 0.539 223 A N 0.871 123.773 122.820 0.137 0.000 2.066 223 A HA 0.040 4.361 4.320 0.002 0.000 0.218 223 A C 2.368 179.989 177.584 0.061 0.000 1.157 223 A CA 0.973 53.065 52.037 0.091 0.000 0.670 223 A CB -0.772 18.267 19.000 0.066 0.000 0.804 223 A HN 0.435 nan 8.150 nan 0.000 0.453 224 A N 0.207 123.051 122.820 0.040 0.000 2.139 224 A HA -0.120 4.201 4.320 0.002 0.000 0.221 224 A C 2.262 179.865 177.584 0.031 0.000 1.159 224 A CA 2.190 54.239 52.037 0.020 0.000 0.662 224 A CB -1.315 17.680 19.000 -0.008 0.000 0.796 224 A HN 0.776 nan 8.150 nan 0.000 0.463 225 T N -2.860 111.730 114.554 0.061 0.000 2.915 225 T HA 0.139 4.490 4.350 0.002 0.000 0.269 225 T C 1.548 176.271 174.700 0.039 0.000 1.071 225 T CA 1.263 63.407 62.100 0.072 0.000 1.132 225 T CB -0.304 68.641 68.868 0.129 0.000 0.878 225 T HN 0.600 nan 8.240 nan 0.000 0.479 226 A N 0.828 123.668 122.820 0.033 0.000 2.275 226 A HA 0.661 4.982 4.320 0.002 0.000 0.212 226 A C 1.259 178.851 177.584 0.014 0.000 1.201 226 A CA 0.260 52.308 52.037 0.018 0.000 0.843 226 A CB -0.713 18.298 19.000 0.018 0.000 0.873 226 A HN 1.336 nan 8.150 nan 0.000 0.492 227 G N -2.804 106.006 108.800 0.015 0.000 2.479 227 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 227 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 227 G C 0.689 175.594 174.900 0.009 0.000 1.295 227 G CA -0.234 44.872 45.100 0.010 0.000 0.922 227 G HN 1.160 nan 8.290 nan 0.000 0.582 228 A N -0.600 122.223 122.820 0.006 0.000 1.902 228 A HA -0.001 4.319 4.320 0.002 0.000 0.217 228 A C 2.303 179.892 177.584 0.008 0.000 1.181 228 A CA 2.745 54.785 52.037 0.005 0.000 0.623 228 A CB -0.500 18.502 19.000 0.003 0.000 0.818 228 A HN 1.282 nan 8.150 nan 0.000 0.443 229 Q N -0.162 119.643 119.800 0.008 0.000 2.084 229 Q HA -0.047 4.293 4.340 0.002 0.000 0.202 229 Q C 2.075 178.082 176.000 0.012 0.000 0.978 229 Q CA 2.160 57.969 55.803 0.010 0.000 0.844 229 Q CB -0.597 28.146 28.738 0.008 0.000 0.898 229 Q HN 0.565 nan 8.270 nan 0.000 0.426 230 A N 0.196 123.024 122.820 0.013 0.000 1.902 230 A HA -0.082 4.239 4.320 0.002 0.000 0.217 230 A C 2.276 179.872 177.584 0.021 0.000 1.181 230 A CA 1.931 53.978 52.037 0.017 0.000 0.623 230 A CB -1.206 17.805 19.000 0.019 0.000 0.818 230 A HN 0.516 nan 8.150 nan 0.000 0.443 231 A N -0.291 122.540 122.820 0.020 0.000 1.858 231 A HA -0.045 4.276 4.320 0.002 0.000 0.216 231 A C 2.201 179.796 177.584 0.020 0.000 1.190 231 A CA 1.537 53.587 52.037 0.021 0.000 0.617 231 A CB -0.658 18.350 19.000 0.012 0.000 0.827 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 L N -0.548 120.685 121.223 0.017 0.000 2.046 232 L HA -0.187 4.154 4.340 0.002 0.000 0.208 232 L C 2.095 178.976 176.870 0.019 0.000 1.077 232 L CA 1.448 56.300 54.840 0.019 0.000 0.747 232 L CB -0.626 41.444 42.059 0.018 0.000 0.896 232 L HN 0.310 nan 8.230 nan 0.000 0.432 233 D N 0.071 120.482 120.400 0.017 0.000 2.144 233 D HA -0.141 4.500 4.640 0.002 0.000 0.199 233 D C 2.216 178.526 176.300 0.017 0.000 0.984 233 D CA 1.396 55.406 54.000 0.016 0.000 0.834 233 D CB -0.053 40.756 40.800 0.014 0.000 0.955 233 D HN 0.307 nan 8.370 nan 0.000 0.465 234 A N 1.088 123.920 122.820 0.020 0.000 1.877 234 A HA -0.056 4.265 4.320 0.002 0.000 0.216 234 A C 2.326 179.923 177.584 0.021 0.000 1.186 234 A CA 2.279 54.330 52.037 0.023 0.000 0.620 234 A CB -0.813 18.206 19.000 0.032 0.000 0.822 234 A HN 0.232 nan 8.150 nan 0.000 0.443 235 A N -0.293 122.540 122.820 0.021 0.000 1.902 235 A HA -0.169 4.152 4.320 0.002 0.000 0.217 235 A C 2.186 179.778 177.584 0.014 0.000 1.181 235 A CA 2.198 54.246 52.037 0.019 0.000 0.623 235 A CB -0.456 18.555 19.000 0.020 0.000 0.818 235 A HN 0.473 nan 8.150 nan 0.000 0.443 236 R N 0.188 120.697 120.500 0.015 0.000 2.081 236 R HA -0.044 4.297 4.340 0.002 0.000 0.235 236 R C 2.138 178.443 176.300 0.009 0.000 1.131 236 R CA 1.944 58.051 56.100 0.013 0.000 0.960 236 R CB -0.849 29.459 30.300 0.014 0.000 0.856 236 R HN 0.398 nan 8.270 nan 0.000 0.436 237 A N -0.331 122.495 122.820 0.010 0.000 1.902 237 A HA -0.100 4.221 4.320 0.002 0.000 0.217 237 A C 2.318 179.906 177.584 0.006 0.000 1.181 237 A CA 1.796 53.838 52.037 0.008 0.000 0.623 237 A CB -0.711 18.294 19.000 0.009 0.000 0.818 237 A HN 0.191 nan 8.150 nan 0.000 0.443 238 V N 0.010 119.928 119.914 0.007 0.000 2.307 238 V HA -0.246 3.875 4.120 0.002 0.000 0.245 238 V C 2.567 178.662 176.094 0.001 0.000 1.045 238 V CA 1.948 64.250 62.300 0.004 0.000 1.024 238 V CB -0.791 31.036 31.823 0.006 0.000 0.651 238 V HN 0.560 nan 8.190 nan 0.000 0.449 239 L N -0.247 120.976 121.223 0.001 0.000 2.046 239 L HA -0.175 4.166 4.340 0.002 0.000 0.208 239 L C 2.313 179.181 176.870 -0.003 0.000 1.077 239 L CA 1.519 56.358 54.840 -0.003 0.000 0.747 239 L CB -0.718 41.338 42.059 -0.005 0.000 0.896 239 L HN 0.314 nan 8.230 nan 0.000 0.432 240 D N 0.109 120.509 120.400 0.000 0.000 2.263 240 D HA -0.108 4.533 4.640 0.002 0.000 0.208 240 D C 1.950 178.250 176.300 -0.000 0.000 0.971 240 D CA 1.279 55.279 54.000 0.001 0.000 0.867 240 D CB 0.140 40.941 40.800 0.003 0.000 0.929 240 D HN 0.326 nan 8.370 nan 0.000 0.492 241 A N 0.000 122.820 122.820 -0.000 0.000 2.275 241 A HA 0.435 4.756 4.320 0.002 0.000 0.212 241 A C 1.085 178.668 177.584 -0.002 0.000 1.201 241 A CA 0.181 52.217 52.037 -0.001 0.000 0.843 241 A CB 0.116 19.116 19.000 -0.000 0.000 0.873 241 A HN 0.128 nan 8.150 nan 0.000 0.492 242 A N 2.013 124.831 122.820 -0.003 0.000 2.320 242 A HA 0.580 4.901 4.320 0.002 0.000 0.287 242 A C -2.411 175.170 177.584 -0.005 0.000 1.181 242 A CA -1.580 50.455 52.037 -0.005 0.000 0.831 242 A CB -0.004 18.992 19.000 -0.007 0.000 1.102 242 A HN 0.250 nan 8.150 nan 0.000 0.513 243 P HA 0.243 nan 4.420 nan 0.000 0.276 243 P C 0.713 178.010 177.300 -0.005 0.000 1.253 243 P CA 1.118 64.216 63.100 -0.004 0.000 0.766 243 P CB 0.900 32.598 31.700 -0.003 0.000 0.845 244 G N 2.127 110.924 108.800 -0.005 0.000 2.176 244 G HA2 -0.184 3.776 3.960 0.002 0.000 0.252 244 G HA3 -0.184 3.776 3.960 0.002 0.000 0.252 244 G C -0.138 174.758 174.900 -0.007 0.000 1.024 244 G CA -0.160 44.937 45.100 -0.005 0.000 0.755 244 G HN 0.531 nan 8.290 nan 0.000 0.507 245 V N 0.569 120.478 119.914 -0.009 0.000 2.328 245 V HA 0.735 4.856 4.120 0.002 0.000 0.278 245 V C 0.578 176.663 176.094 -0.016 0.000 1.021 245 V CA -0.192 62.099 62.300 -0.014 0.000 0.838 245 V CB 1.474 33.288 31.823 -0.015 0.000 0.999 245 V HN 1.086 nan 8.190 nan 0.000 0.447 246 A N 5.629 128.437 122.820 -0.020 0.000 2.253 246 A HA 0.702 5.023 4.320 0.002 0.000 0.316 246 A C -0.308 177.257 177.584 -0.032 0.000 1.327 246 A CA -0.444 51.582 52.037 -0.019 0.000 0.917 246 A CB 0.731 19.722 19.000 -0.015 0.000 1.162 246 A HN 0.627 nan 8.150 nan 0.000 0.535 247 V N 3.230 123.127 119.914 -0.029 0.000 2.572 247 V HA 0.026 4.147 4.120 0.002 0.000 0.291 247 V C 1.226 177.296 176.094 -0.039 0.000 1.039 247 V CA 0.342 62.615 62.300 -0.045 0.000 1.055 247 V CB 1.124 32.932 31.823 -0.025 0.000 0.969 247 V HN 1.061 nan 8.190 nan 0.000 0.482 248 D N 3.403 123.751 120.400 -0.088 0.000 2.214 248 D HA 0.005 4.646 4.640 0.002 0.000 0.217 248 D C 0.105 176.437 176.300 0.054 0.000 0.973 248 D CA 1.215 55.188 54.000 -0.046 0.000 0.880 248 D CB 0.431 41.156 40.800 -0.126 0.000 1.031 248 D HN 0.615 nan 8.370 nan 0.000 0.468 249 Y N -1.271 119.038 120.300 0.014 0.000 2.581 249 Y HA 0.600 5.151 4.550 0.001 0.000 0.337 249 Y C -1.859 174.050 175.900 0.014 0.000 1.108 249 Y CA -1.758 56.352 58.100 0.015 0.000 1.033 249 Y CB 0.906 39.378 38.460 0.020 0.000 1.318 249 Y HN -0.138 nan 8.280 nan 0.000 0.459 250 L N 2.486 123.879 121.223 0.285 0.000 2.518 250 L HA 0.616 4.957 4.340 0.002 0.000 0.262 250 L C -1.616 175.357 176.870 0.171 0.000 0.982 250 L CA -0.159 54.796 54.840 0.192 0.000 0.873 250 L CB 1.649 43.758 42.059 0.083 0.000 1.198 250 L HN 0.861 nan 8.230 nan 0.000 0.427 251 E N 3.665 123.973 120.200 0.180 0.000 2.293 251 E HA 0.504 4.855 4.350 0.002 0.000 0.270 251 E C -1.734 174.891 176.600 0.041 0.000 0.879 251 E CA -1.050 55.394 56.400 0.074 0.000 0.756 251 E CB 3.003 32.705 29.700 0.004 0.000 1.208 251 E HN 0.452 nan 8.360 nan 0.000 0.428 252 L N 3.153 124.385 121.223 0.016 0.000 2.287 252 L HA 0.465 4.806 4.340 0.002 0.000 0.287 252 L C -0.880 175.985 176.870 -0.008 0.000 1.022 252 L CA 0.055 54.895 54.840 0.000 0.000 0.814 252 L CB 0.572 42.631 42.059 0.001 0.000 1.217 252 L HN 0.476 nan 8.230 nan 0.000 0.420 253 R N 2.430 122.922 120.500 -0.013 0.000 2.888 253 R HA 0.373 4.714 4.340 0.002 0.000 0.264 253 R C -1.240 175.058 176.300 -0.004 0.000 1.045 253 R CA -1.113 54.982 56.100 -0.009 0.000 0.962 253 R CB 1.536 31.833 30.300 -0.005 0.000 1.210 253 R HN 0.707 nan 8.270 nan 0.000 0.479 254 D N 0.483 120.884 120.400 0.002 0.000 2.378 254 D HA -0.022 4.619 4.640 0.002 0.000 0.238 254 D C 1.527 177.850 176.300 0.039 0.000 1.180 254 D CA -0.119 53.887 54.000 0.009 0.000 0.895 254 D CB 0.731 41.533 40.800 0.003 0.000 1.192 254 D HN 0.549 nan 8.370 nan 0.000 0.438 255 I N -0.528 120.072 120.570 0.051 0.000 2.454 255 I HA 0.046 4.217 4.170 0.002 0.000 0.254 255 I C 1.627 177.845 176.117 0.169 0.000 1.156 255 I CA 1.222 62.600 61.300 0.130 0.000 1.433 255 I CB -0.440 37.625 38.000 0.109 0.000 1.082 255 I HN 0.370 nan 8.210 nan 0.000 0.432 256 G N 0.775 109.612 108.800 0.061 0.000 2.985 256 G HA2 0.255 4.216 3.960 0.002 0.000 0.209 256 G HA3 0.255 4.216 3.960 0.002 0.000 0.209 256 G C 1.143 176.032 174.900 -0.017 0.000 1.165 256 G CA 0.028 45.128 45.100 -0.001 0.000 0.776 256 G HN 0.511 nan 8.290 nan 0.000 0.541 257 L N -1.524 119.715 121.223 0.027 0.000 4.739 257 L HA -0.219 4.122 4.340 0.002 0.000 0.437 257 L C 1.626 178.473 176.870 -0.038 0.000 1.117 257 L CA 0.292 55.132 54.840 0.001 0.000 0.970 257 L CB -1.894 40.159 42.059 -0.011 0.000 1.965 257 L HN 0.356 nan 8.230 nan 0.000 0.872 258 G N 0.168 108.944 108.800 -0.040 0.000 2.543 258 G HA2 0.490 4.451 3.960 0.002 0.000 0.267 258 G HA3 0.490 4.451 3.960 0.002 0.000 0.267 258 G C -1.758 173.120 174.900 -0.036 0.000 1.406 258 G CA 0.009 45.080 45.100 -0.048 0.000 1.048 258 G HN 0.130 nan 8.290 nan 0.000 0.548 259 P HA 0.120 nan 4.420 nan 0.000 0.262 259 P C -0.750 176.536 177.300 -0.023 0.000 1.647 259 P CA 0.646 63.729 63.100 -0.028 0.000 0.865 259 P CB -0.166 31.517 31.700 -0.028 0.000 1.834 260 M N 1.822 121.410 119.600 -0.021 0.000 2.393 260 M HA 0.403 4.884 4.480 0.002 0.000 0.299 260 M C -2.511 173.781 176.300 -0.013 0.000 1.103 260 M CA -2.600 52.690 55.300 -0.016 0.000 0.910 260 M CB 2.348 34.939 32.600 -0.015 0.000 1.659 260 M HN -0.135 nan 8.290 nan 0.000 0.445 261 P HA 0.245 nan 4.420 nan 0.000 0.274 261 P C -0.697 176.598 177.300 -0.008 0.000 1.246 261 P CA -0.675 62.419 63.100 -0.009 0.000 0.795 261 P CB 0.928 32.623 31.700 -0.008 0.000 1.006 262 L N 2.511 123.730 121.223 -0.007 0.000 2.418 262 L HA 0.229 4.570 4.340 0.002 0.000 0.274 262 L C -0.306 176.561 176.870 -0.006 0.000 1.135 262 L CA 0.555 55.391 54.840 -0.007 0.000 0.870 262 L CB -0.669 41.386 42.059 -0.007 0.000 1.154 262 L HN 0.241 nan 8.230 nan 0.000 0.462 263 N N 4.693 123.389 118.700 -0.005 0.000 2.648 263 N HA 0.416 5.157 4.740 0.002 0.000 0.261 263 N C 0.560 176.067 175.510 -0.005 0.000 1.138 263 N CA 0.397 53.444 53.050 -0.005 0.000 0.804 263 N CB 1.568 40.053 38.487 -0.004 0.000 1.237 263 N HN 0.892 nan 8.380 nan 0.000 0.532 264 G N 1.548 110.345 108.800 -0.005 0.000 4.655 264 G HA2 -0.299 3.662 3.960 0.002 0.000 0.220 264 G HA3 -0.299 3.662 3.960 0.002 0.000 0.220 264 G C 0.011 174.905 174.900 -0.010 0.000 1.403 264 G CA 0.235 45.332 45.100 -0.006 0.000 0.931 264 G HN 0.505 nan 8.290 nan 0.000 0.654 265 S N 1.099 116.793 115.700 -0.011 0.000 2.525 265 S HA 0.754 5.225 4.470 0.002 0.000 0.290 265 S C 0.453 175.042 174.600 -0.018 0.000 1.152 265 S CA 0.357 58.547 58.200 -0.016 0.000 1.072 265 S CB 1.646 64.839 63.200 -0.011 0.000 1.027 265 S HN 1.746 nan 8.310 nan 0.000 0.500 266 G N 1.169 109.949 108.800 -0.033 0.000 2.619 266 G HA2 0.675 4.636 3.960 0.002 0.000 0.305 266 G HA3 0.675 4.636 3.960 0.002 0.000 0.305 266 G C -1.869 172.979 174.900 -0.086 0.000 1.330 266 G CA -0.758 44.319 45.100 -0.040 0.000 0.789 266 G HN 0.518 nan 8.290 nan 0.000 0.487 267 R N -0.976 119.460 120.500 -0.107 0.000 2.628 267 R HA 0.683 5.024 4.340 0.002 0.000 0.288 267 R C -1.619 174.611 176.300 -0.117 0.000 0.980 267 R CA -0.682 55.295 56.100 -0.206 0.000 0.891 267 R CB 1.673 31.727 30.300 -0.411 0.000 1.188 267 R HN 0.554 nan 8.270 nan 0.000 0.450 268 L N 5.235 126.397 121.223 -0.102 0.000 2.287 268 L HA 0.603 4.943 4.340 0.002 0.000 0.287 268 L C -1.747 175.117 176.870 -0.011 0.000 1.022 268 L CA -0.335 54.485 54.840 -0.034 0.000 0.814 268 L CB 1.162 43.207 42.059 -0.023 0.000 1.217 268 L HN 0.595 nan 8.230 nan 0.000 0.420 269 L N 5.900 127.161 121.223 0.064 0.000 2.362 269 L HA 0.803 5.143 4.340 0.002 0.000 0.271 269 L C -0.529 176.480 176.870 0.232 0.000 1.002 269 L CA -0.635 54.298 54.840 0.155 0.000 0.818 269 L CB 1.934 44.136 42.059 0.240 0.000 1.298 269 L HN 0.423 nan 8.230 nan 0.000 0.420 270 V N 1.403 121.390 119.914 0.122 0.000 2.925 270 V HA 0.974 5.095 4.120 0.002 0.000 0.311 270 V C -1.331 174.587 176.094 -0.294 0.000 1.104 270 V CA -0.256 62.011 62.300 -0.054 0.000 0.954 270 V CB 2.079 33.879 31.823 -0.039 0.000 1.022 270 V HN 0.916 nan 8.190 nan 0.000 0.427 271 A N 4.494 126.937 122.820 -0.628 0.000 2.427 271 A HA 1.034 5.355 4.320 0.002 0.000 0.298 271 A C -0.616 176.751 177.584 -0.363 0.000 1.036 271 A CA 0.051 51.742 52.037 -0.578 0.000 0.701 271 A CB 1.690 20.083 19.000 -1.011 0.000 1.250 271 A HN 2.186 nan 8.150 nan 0.000 0.412 272 A N 2.114 124.816 122.820 -0.196 0.000 2.572 272 A HA 0.847 5.168 4.320 0.002 0.000 0.295 272 A C -0.689 176.849 177.584 -0.076 0.000 1.072 272 A CA -0.717 51.247 52.037 -0.121 0.000 0.691 272 A CB 1.306 20.254 19.000 -0.087 0.000 1.291 272 A HN 0.793 nan 8.150 nan 0.000 0.404 273 R N 0.213 120.682 120.500 -0.053 0.000 2.346 273 R HA 0.593 4.934 4.340 0.002 0.000 0.311 273 R C -1.613 174.675 176.300 -0.020 0.000 0.983 273 R CA -0.546 55.535 56.100 -0.031 0.000 0.880 273 R CB 1.311 31.596 30.300 -0.026 0.000 1.100 273 R HN 0.468 nan 8.270 nan 0.000 0.453 274 L N 3.183 124.401 121.223 -0.009 0.000 2.337 274 L HA 0.351 4.692 4.340 0.002 0.000 0.269 274 L C 0.851 177.723 176.870 0.004 0.000 1.018 274 L CA 0.407 55.246 54.840 -0.003 0.000 0.876 274 L CB 1.491 43.551 42.059 0.002 0.000 1.236 274 L HN 0.976 nan 8.230 nan 0.000 0.436 275 G N 2.337 111.136 108.800 -0.001 0.000 2.543 275 G HA2 -0.395 3.566 3.960 0.002 0.000 0.286 275 G HA3 -0.395 3.566 3.960 0.002 0.000 0.286 275 G C 0.773 175.669 174.900 -0.006 0.000 1.153 275 G CA 0.535 45.633 45.100 -0.002 0.000 0.968 275 G HN 0.647 nan 8.290 nan 0.000 0.544 276 T N -1.907 112.642 114.554 -0.009 0.000 3.086 276 T HA 0.427 4.778 4.350 0.002 0.000 0.250 276 T C 0.923 175.616 174.700 -0.011 0.000 1.074 276 T CA 1.443 63.530 62.100 -0.021 0.000 0.988 276 T CB 0.162 69.002 68.868 -0.046 0.000 0.988 276 T HN 0.778 nan 8.240 nan 0.000 0.530 277 T N 3.047 117.610 114.554 0.015 0.000 2.728 277 T HA 0.376 4.727 4.350 0.002 0.000 0.296 277 T C -0.181 174.534 174.700 0.025 0.000 0.940 277 T CA -0.555 61.574 62.100 0.048 0.000 1.013 277 T CB 1.082 70.008 68.868 0.096 0.000 0.912 277 T HN 0.271 nan 8.240 nan 0.000 0.484 278 R N 4.129 124.641 120.500 0.020 0.000 2.202 278 R HA 0.460 4.801 4.340 0.002 0.000 0.334 278 R C -0.736 175.562 176.300 -0.003 0.000 1.036 278 R CA -0.417 55.678 56.100 -0.008 0.000 0.878 278 R CB 0.166 30.453 30.300 -0.021 0.000 1.067 278 R HN 0.581 nan 8.270 nan 0.000 0.457 279 L N 5.789 126.998 121.223 -0.023 0.000 2.331 279 L HA 0.557 4.898 4.340 0.002 0.000 0.275 279 L C -0.493 176.351 176.870 -0.045 0.000 1.022 279 L CA -0.984 53.846 54.840 -0.018 0.000 0.812 279 L CB 1.530 43.579 42.059 -0.017 0.000 1.257 279 L HN 0.488 nan 8.230 nan 0.000 0.435 280 L N 1.230 122.444 121.223 -0.015 0.000 2.354 280 L HA 0.726 5.066 4.340 0.002 0.000 0.264 280 L C -1.203 175.677 176.870 0.016 0.000 1.008 280 L CA -0.649 54.185 54.840 -0.010 0.000 0.819 280 L CB 2.253 44.340 42.059 0.046 0.000 1.339 280 L HN 0.494 nan 8.230 nan 0.000 0.420 281 D N 0.408 120.822 120.400 0.023 0.000 2.648 281 D HA 0.438 5.079 4.640 0.002 0.000 0.244 281 D C -1.909 174.415 176.300 0.040 0.000 1.244 281 D CA -0.344 53.675 54.000 0.031 0.000 0.772 281 D CB 2.520 43.325 40.800 0.009 0.000 1.379 281 D HN 0.733 nan 8.370 nan 0.000 0.428 282 N N 0.384 119.098 118.700 0.024 0.000 2.823 282 N HA 0.686 5.427 4.740 0.002 0.000 0.251 282 N C -1.704 173.772 175.510 -0.057 0.000 1.392 282 N CA -0.780 52.260 53.050 -0.016 0.000 0.864 282 N CB 1.773 40.243 38.487 -0.030 0.000 1.481 282 N HN 0.416 nan 8.380 nan 0.000 0.508 283 I N -0.543 119.964 120.570 -0.104 0.000 2.918 283 I HA 0.719 4.890 4.170 0.002 0.000 0.301 283 I C -1.057 174.971 176.117 -0.148 0.000 1.312 283 I CA -1.099 60.141 61.300 -0.099 0.000 1.007 283 I CB 2.092 40.063 38.000 -0.048 0.000 1.281 283 I HN 0.960 nan 8.210 nan 0.000 0.440 284 A N 6.797 129.538 122.820 -0.130 0.000 2.425 284 A HA 0.619 4.940 4.320 0.002 0.000 0.249 284 A C -0.741 176.783 177.584 -0.100 0.000 1.084 284 A CA 0.007 51.968 52.037 -0.127 0.000 0.781 284 A CB 0.182 19.129 19.000 -0.088 0.000 1.019 284 A HN 0.470 nan 8.150 nan 0.000 0.490 285 I N 1.777 122.293 120.570 -0.090 0.000 2.582 285 I HA 0.389 4.560 4.170 0.002 0.000 0.292 285 I C -0.731 175.351 176.117 -0.058 0.000 1.066 285 I CA -0.476 60.781 61.300 -0.072 0.000 1.053 285 I CB 1.991 39.957 38.000 -0.057 0.000 1.241 285 I HN 0.594 nan 8.210 nan 0.000 0.421 286 E N 5.733 125.899 120.200 -0.057 0.000 2.191 286 E HA 0.448 4.799 4.350 0.002 0.000 0.263 286 E C -0.594 175.991 176.600 -0.025 0.000 0.881 286 E CA -0.745 55.632 56.400 -0.039 0.000 0.757 286 E CB 2.649 32.324 29.700 -0.042 0.000 1.147 286 E HN 0.272 nan 8.360 nan 0.000 0.414 287 I N 1.089 121.651 120.570 -0.013 0.000 2.395 287 I HA 0.221 4.392 4.170 0.002 0.000 0.289 287 I C 1.409 177.530 176.117 0.007 0.000 1.023 287 I CA 0.134 61.432 61.300 -0.003 0.000 1.350 287 I CB 0.416 38.414 38.000 -0.003 0.000 1.409 287 I HN 0.779 nan 8.210 nan 0.000 0.507 288 G N 4.580 113.390 108.800 0.017 0.000 2.198 288 G HA2 -0.221 3.739 3.960 0.002 0.000 0.260 288 G HA3 -0.221 3.739 3.960 0.002 0.000 0.260 288 G C 0.253 175.179 174.900 0.043 0.000 1.025 288 G CA 0.126 45.243 45.100 0.027 0.000 0.769 288 G HN 0.615 nan 8.290 nan 0.000 0.507 289 T N 0.019 114.603 114.554 0.051 0.000 2.840 289 T HA 0.470 4.821 4.350 0.002 0.000 0.287 289 T C -0.819 173.951 174.700 0.116 0.000 0.991 289 T CA -0.446 61.693 62.100 0.065 0.000 0.964 289 T CB 1.310 70.188 68.868 0.017 0.000 0.954 289 T HN 0.463 nan 8.240 nan 0.000 0.438 290 F N 4.558 124.499 119.950 -0.015 0.000 2.359 290 F HA 0.685 5.213 4.527 0.001 0.000 0.355 290 F C 0.098 175.895 175.800 -0.005 0.000 1.132 290 F CA -0.650 57.347 58.000 -0.006 0.000 1.246 290 F CB -0.711 38.293 39.000 0.007 0.000 1.569 290 F HN 0.733 nan 8.300 nan 0.000 0.561 291 A N 0.000 122.646 122.820 -0.291 0.000 2.254 291 A HA 0.000 4.321 4.320 0.002 0.000 0.244 291 A CA 0.000 51.862 52.037 -0.291 0.000 0.836 291 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486