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 2tsr_1_A DATA FIRST_RESID 21 DATA SEQUENCE QHGELQYLRQ VEHIMRCGFK KEDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV RIWDANGSRD FLDSLGFSAR DATA SEQUENCE QEGDLGPVYG FQWRHFGADY KDMDSDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPKD LPLMALPPCH ALCQFYVVNG ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLQPG DFVHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLRILRKVE TIDDFKVEDF QIEGYNPHPT I 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.038 176.000 0.063 0.000 1.003 21 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 21 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 22 H N 0.507 119.568 119.070 -0.015 0.000 2.848 22 H HA 0.258 4.820 4.556 0.009 0.000 0.341 22 H C 1.070 176.396 175.328 -0.004 0.000 1.060 22 H CA 1.630 57.648 56.048 -0.051 0.000 1.444 22 H CB 1.335 31.028 29.762 -0.114 0.000 1.446 22 H HN 0.586 nan 8.280 nan 0.000 0.583 23 G N 3.360 112.251 108.800 0.152 0.000 2.408 23 G HA2 -0.244 3.722 3.960 0.009 0.000 0.217 23 G HA3 -0.244 3.722 3.960 0.009 0.000 0.217 23 G C 1.367 176.596 174.900 0.549 0.000 1.150 23 G CA 0.649 45.992 45.100 0.405 0.000 0.776 23 G HN 0.758 nan 8.290 nan 0.000 0.542 24 E N -0.038 120.492 120.200 0.550 0.000 2.265 24 E HA -0.010 4.345 4.350 0.009 0.000 0.196 24 E C 2.340 179.115 176.600 0.291 0.000 0.996 24 E CA 0.210 56.861 56.400 0.419 0.000 0.832 24 E CB -0.184 29.558 29.700 0.069 0.000 0.756 24 E HN 0.466 nan 8.360 nan 0.000 0.491 25 L N 0.396 121.726 121.223 0.178 0.000 2.191 25 L HA -0.198 4.148 4.340 0.009 0.000 0.212 25 L C 2.563 179.501 176.870 0.112 0.000 1.103 25 L CA 1.044 55.943 54.840 0.099 0.000 0.769 25 L CB -0.331 41.762 42.059 0.056 0.000 0.908 25 L HN 0.248 nan 8.230 nan 0.000 0.438 26 Q N -0.938 118.947 119.800 0.141 0.000 2.079 26 Q HA -0.252 4.094 4.340 0.009 0.000 0.200 26 Q C 2.132 178.228 176.000 0.159 0.000 0.974 26 Q CA 1.945 57.791 55.803 0.072 0.000 0.840 26 Q CB -0.221 28.469 28.738 -0.080 0.000 0.898 26 Q HN 0.509 nan 8.270 nan 0.000 0.430 27 Y N 1.028 121.456 120.300 0.214 0.000 2.200 27 Y HA -0.184 4.372 4.550 0.009 0.000 0.290 27 Y C 1.758 177.741 175.900 0.139 0.000 1.137 27 Y CA 1.249 59.492 58.100 0.237 0.000 1.163 27 Y CB -0.226 38.419 38.460 0.309 0.000 0.988 27 Y HN -0.002 nan 8.280 nan 0.000 0.518 28 L N -0.058 121.188 121.223 0.039 0.000 2.083 28 L HA -0.202 4.144 4.340 0.009 0.000 0.209 28 L C 2.631 179.439 176.870 -0.105 0.000 1.083 28 L CA 1.481 56.263 54.840 -0.097 0.000 0.752 28 L CB -0.489 41.591 42.059 0.034 0.000 0.899 28 L HN 0.163 nan 8.230 nan 0.000 0.433 29 R N -0.523 119.953 120.500 -0.040 0.000 2.115 29 R HA -0.133 4.212 4.340 0.009 0.000 0.230 29 R C 2.347 178.629 176.300 -0.030 0.000 1.111 29 R CA 1.031 57.114 56.100 -0.028 0.000 0.976 29 R CB -0.094 30.196 30.300 -0.017 0.000 0.870 29 R HN 0.471 nan 8.270 nan 0.000 0.445 30 Q N -0.203 119.559 119.800 -0.065 0.000 2.079 30 Q HA -0.109 4.236 4.340 0.009 0.000 0.200 30 Q C 2.132 178.099 176.000 -0.055 0.000 0.974 30 Q CA 1.375 57.149 55.803 -0.048 0.000 0.840 30 Q CB 0.096 28.811 28.738 -0.038 0.000 0.898 30 Q HN 0.171 nan 8.270 nan 0.000 0.430 31 V N 1.196 120.993 119.914 -0.195 0.000 2.407 31 V HA -0.249 3.877 4.120 0.009 0.000 0.248 31 V C 2.148 178.197 176.094 -0.076 0.000 1.055 31 V CA 1.905 64.098 62.300 -0.179 0.000 1.049 31 V CB -0.498 31.133 31.823 -0.321 0.000 0.662 31 V HN 0.401 nan 8.190 nan 0.000 0.455 32 E N -0.318 119.847 120.200 -0.059 0.000 2.106 32 E HA -0.284 4.072 4.350 0.009 0.000 0.192 32 E C 2.190 178.792 176.600 0.003 0.000 0.984 32 E CA 1.473 57.858 56.400 -0.025 0.000 0.806 32 E CB -0.111 29.578 29.700 -0.017 0.000 0.750 32 E HN 0.792 nan 8.360 nan 0.000 0.458 33 H N 0.388 119.422 119.070 -0.061 0.000 2.353 33 H HA -0.066 4.496 4.556 0.009 0.000 0.300 33 H C 1.972 177.274 175.328 -0.045 0.000 1.090 33 H CA 2.028 58.046 56.048 -0.049 0.000 1.327 33 H CB -0.060 29.675 29.762 -0.045 0.000 1.383 33 H HN 0.160 nan 8.280 nan 0.000 0.508 34 I N -0.400 120.173 120.570 0.005 0.000 2.252 34 I HA -0.267 3.909 4.170 0.009 0.000 0.245 34 I C 2.306 178.372 176.117 -0.085 0.000 1.102 34 I CA 1.298 62.577 61.300 -0.035 0.000 1.385 34 I CB -0.239 37.776 38.000 0.024 0.000 1.064 34 I HN 0.346 nan 8.210 nan 0.000 0.414 35 M N -0.278 119.281 119.600 -0.068 0.000 2.229 35 M HA -0.187 4.299 4.480 0.009 0.000 0.264 35 M C 2.449 178.684 176.300 -0.109 0.000 1.063 35 M CA 1.602 56.861 55.300 -0.069 0.000 1.114 35 M CB -0.246 32.328 32.600 -0.044 0.000 1.387 35 M HN 0.103 nan 8.290 nan 0.000 0.420 36 R N -0.822 119.592 120.500 -0.143 0.000 2.080 36 R HA -0.026 4.319 4.340 0.009 0.000 0.222 36 R C 1.165 177.318 176.300 -0.246 0.000 1.107 36 R CA 1.231 57.228 56.100 -0.172 0.000 0.980 36 R CB 0.185 30.393 30.300 -0.154 0.000 0.879 36 R HN 0.385 nan 8.270 nan 0.000 0.439 37 C N -0.214 118.876 119.300 -0.349 0.000 3.385 37 C HA 0.460 4.926 4.460 0.009 0.000 0.288 37 C C 0.831 175.614 174.990 -0.345 0.000 1.429 37 C CA -0.831 57.961 59.018 -0.378 0.000 1.778 37 C CB 0.120 27.572 27.740 -0.480 0.000 2.503 37 C HN 0.522 nan 8.230 nan 0.000 0.646 38 G N 0.061 108.706 108.800 -0.258 0.000 2.539 38 G HA2 0.514 4.480 3.960 0.009 0.000 0.258 38 G HA3 0.514 4.480 3.960 0.009 0.000 0.258 38 G C -0.893 173.855 174.900 -0.254 0.000 1.202 38 G CA 0.144 45.156 45.100 -0.148 0.000 0.851 38 G HN 0.240 nan 8.290 nan 0.000 0.556 39 F N -0.605 119.332 119.950 -0.021 0.000 2.458 39 F HA 0.415 4.947 4.527 0.010 0.000 0.330 39 F C 0.786 176.570 175.800 -0.027 0.000 1.082 39 F CA -0.675 57.311 58.000 -0.023 0.000 0.995 39 F CB 2.235 41.224 39.000 -0.019 0.000 1.170 39 F HN 0.248 nan 8.300 nan 0.000 0.478 40 K N 3.686 124.186 120.400 0.166 0.000 2.349 40 K HA 0.189 4.515 4.320 0.009 0.000 0.289 40 K C -0.356 176.282 176.600 0.063 0.000 1.064 40 K CA 0.044 56.377 56.287 0.075 0.000 0.947 40 K CB 0.437 32.967 32.500 0.050 0.000 1.007 40 K HN 0.642 nan 8.250 nan 0.000 0.478 41 K N 2.404 122.814 120.400 0.016 0.000 2.158 41 K HA 0.350 4.675 4.320 0.009 0.000 0.243 41 K C -0.848 175.726 176.600 -0.043 0.000 1.079 41 K CA -0.779 55.496 56.287 -0.019 0.000 0.920 41 K CB 1.236 33.712 32.500 -0.041 0.000 1.400 41 K HN 0.409 nan 8.250 nan 0.000 0.561 42 E N -0.318 119.847 120.200 -0.060 0.000 2.445 42 E HA 0.308 4.663 4.350 0.009 0.000 0.273 42 E C -1.410 175.149 176.600 -0.068 0.000 0.961 42 E CA -0.479 55.891 56.400 -0.049 0.000 0.807 42 E CB 1.638 31.323 29.700 -0.026 0.000 1.362 42 E HN 0.405 nan 8.360 nan 0.000 0.453 43 D N -0.406 119.979 120.400 -0.026 0.000 2.666 43 D HA 0.344 4.990 4.640 0.009 0.000 0.252 43 D C 0.743 177.055 176.300 0.020 0.000 1.143 43 D CA -0.439 53.560 54.000 -0.003 0.000 1.096 43 D CB 0.857 41.706 40.800 0.082 0.000 1.260 43 D HN 0.286 nan 8.370 nan 0.000 0.633 44 R N -0.389 120.139 120.500 0.047 0.000 2.127 44 R HA -0.007 4.339 4.340 0.009 0.000 0.217 44 R C 2.100 178.432 176.300 0.054 0.000 1.074 44 R CA 1.172 57.302 56.100 0.050 0.000 0.991 44 R CB -0.230 30.113 30.300 0.072 0.000 0.895 44 R HN 0.461 nan 8.270 nan 0.000 0.450 45 T N -2.498 112.097 114.554 0.069 0.000 3.035 45 T HA 0.173 4.529 4.350 0.009 0.000 0.259 45 T C 1.109 175.840 174.700 0.051 0.000 1.078 45 T CA 0.436 62.574 62.100 0.063 0.000 1.132 45 T CB 0.429 69.339 68.868 0.070 0.000 0.900 45 T HN 0.354 nan 8.240 nan 0.000 0.480 46 G N 0.407 109.240 108.800 0.056 0.000 2.884 46 G HA2 -0.081 3.884 3.960 0.009 0.000 0.261 46 G HA3 -0.081 3.884 3.960 0.009 0.000 0.261 46 G C 0.153 175.085 174.900 0.054 0.000 1.025 46 G CA -0.001 45.125 45.100 0.043 0.000 1.228 46 G HN 0.493 nan 8.290 nan 0.000 0.558 47 T N -0.437 114.166 114.554 0.081 0.000 3.057 47 T HA 0.576 4.932 4.350 0.009 0.000 0.254 47 T C 1.341 176.090 174.700 0.081 0.000 0.965 47 T CA 1.119 63.280 62.100 0.102 0.000 0.978 47 T CB 0.919 69.905 68.868 0.198 0.000 1.169 47 T HN 2.417 nan 8.240 nan 0.000 0.489 48 G N 2.131 110.960 108.800 0.048 0.000 3.225 48 G HA2 0.247 4.213 3.960 0.009 0.000 0.686 48 G HA3 0.247 4.213 3.960 0.009 0.000 0.686 48 G C -0.351 174.513 174.900 -0.060 0.000 1.105 48 G CA -0.511 44.587 45.100 -0.003 0.000 0.831 48 G HN 0.784 nan 8.290 nan 0.000 0.578 49 T N -0.428 114.056 114.554 -0.116 0.000 2.883 49 T HA 0.797 5.153 4.350 0.009 0.000 0.296 49 T C -0.269 174.395 174.700 -0.061 0.000 1.117 49 T CA -1.062 60.938 62.100 -0.166 0.000 1.006 49 T CB 2.222 70.886 68.868 -0.339 0.000 1.191 49 T HN 0.955 nan 8.240 nan 0.000 0.508 50 L N 1.910 123.118 121.223 -0.025 0.000 2.296 50 L HA 0.702 5.048 4.340 0.009 0.000 0.286 50 L C -0.016 176.883 176.870 0.048 0.000 1.023 50 L CA -0.622 54.224 54.840 0.010 0.000 0.812 50 L CB 1.687 43.746 42.059 -0.001 0.000 1.223 50 L HN 0.907 nan 8.230 nan 0.000 0.421 51 S N 2.680 118.430 115.700 0.083 0.000 2.569 51 S HA 0.807 5.282 4.470 0.009 0.000 0.280 51 S C -1.149 173.553 174.600 0.171 0.000 1.111 51 S CA -0.466 57.811 58.200 0.128 0.000 0.887 51 S CB 2.097 65.359 63.200 0.104 0.000 1.095 51 S HN 0.249 nan 8.310 nan 0.000 0.476 52 V N 3.612 123.637 119.914 0.184 0.000 2.876 52 V HA 0.634 4.760 4.120 0.009 0.000 0.312 52 V C -1.355 174.894 176.094 0.257 0.000 1.085 52 V CA -0.752 61.677 62.300 0.215 0.000 0.945 52 V CB 1.944 33.882 31.823 0.192 0.000 1.017 52 V HN 0.856 nan 8.190 nan 0.000 0.428 53 F N 3.020 123.020 119.950 0.082 0.000 2.426 53 F HA 0.774 5.306 4.527 0.009 0.000 0.348 53 F C 0.434 176.253 175.800 0.031 0.000 1.124 53 F CA -0.019 58.009 58.000 0.046 0.000 1.008 53 F CB 1.352 40.372 39.000 0.034 0.000 1.139 53 F HN 0.834 nan 8.300 nan 0.000 0.452 54 G N 7.069 115.507 108.800 -0.603 0.000 3.110 54 G HA2 -0.086 3.880 3.960 0.009 0.000 0.506 54 G HA3 -0.086 3.880 3.960 0.009 0.000 0.506 54 G C -1.217 173.523 174.900 -0.267 0.000 1.077 54 G CA -0.345 44.432 45.100 -0.537 0.000 0.960 54 G HN 0.709 nan 8.290 nan 0.000 0.434 55 M N 1.187 120.632 119.600 -0.259 0.000 2.550 55 M HA 0.666 5.151 4.480 0.009 0.000 0.292 55 M C -0.306 175.857 176.300 -0.228 0.000 1.221 55 M CA -0.812 54.365 55.300 -0.205 0.000 0.873 55 M CB 2.896 35.404 32.600 -0.154 0.000 1.727 55 M HN 0.553 nan 8.290 nan 0.000 0.459 56 Q N 1.218 120.903 119.800 -0.193 0.000 2.284 56 Q HA 0.811 5.157 4.340 0.009 0.000 0.269 56 Q C -2.197 173.709 176.000 -0.157 0.000 1.026 56 Q CA -0.487 55.203 55.803 -0.188 0.000 0.831 56 Q CB 2.855 31.488 28.738 -0.175 0.000 1.322 56 Q HN 0.892 nan 8.270 nan 0.000 0.419 57 A N 3.373 126.108 122.820 -0.142 0.000 2.454 57 A HA 0.815 5.141 4.320 0.009 0.000 0.302 57 A C -1.549 175.881 177.584 -0.257 0.000 1.079 57 A CA -0.719 51.204 52.037 -0.190 0.000 0.731 57 A CB 1.960 20.887 19.000 -0.122 0.000 1.299 57 A HN 0.716 nan 8.150 nan 0.000 0.413 58 R N 1.425 121.707 120.500 -0.363 0.000 2.451 58 R HA 0.545 4.890 4.340 0.009 0.000 0.307 58 R C -2.043 174.071 176.300 -0.310 0.000 0.965 58 R CA -0.303 55.644 56.100 -0.255 0.000 0.865 58 R CB 0.813 31.020 30.300 -0.154 0.000 1.174 58 R HN 0.713 nan 8.270 nan 0.000 0.455 59 Y N 1.481 121.827 120.300 0.077 0.000 2.331 59 Y HA 0.253 4.809 4.550 0.009 0.000 0.338 59 Y C 0.644 176.617 175.900 0.122 0.000 0.992 59 Y CA -0.402 57.780 58.100 0.136 0.000 1.121 59 Y CB 2.150 40.716 38.460 0.176 0.000 1.184 59 Y HN 0.443 nan 8.280 nan 0.000 0.469 60 S N 3.593 119.430 115.700 0.229 0.000 2.528 60 S HA 0.286 4.762 4.470 0.009 0.000 0.277 60 S C 0.504 175.210 174.600 0.177 0.000 1.297 60 S CA -0.474 57.827 58.200 0.168 0.000 1.052 60 S CB 0.199 63.474 63.200 0.125 0.000 0.917 60 S HN 0.775 nan 8.310 nan 0.000 0.492 61 L N 4.545 125.865 121.223 0.162 0.000 2.640 61 L HA 0.289 4.634 4.340 0.009 0.000 0.230 61 L C 0.775 177.747 176.870 0.169 0.000 1.123 61 L CA -0.066 54.891 54.840 0.195 0.000 0.900 61 L CB -0.050 42.117 42.059 0.180 0.000 1.146 61 L HN 0.497 nan 8.230 nan 0.000 0.484 62 R N 1.535 122.107 120.500 0.120 0.000 2.345 62 R HA 0.021 4.367 4.340 0.009 0.000 0.331 62 R C -0.131 176.243 176.300 0.123 0.000 1.067 62 R CA -0.081 56.076 56.100 0.095 0.000 0.962 62 R CB 0.000 30.343 30.300 0.071 0.000 0.987 62 R HN 0.095 nan 8.270 nan 0.000 0.451 63 D N 1.598 122.083 120.400 0.142 0.000 3.059 63 D HA -0.181 4.465 4.640 0.009 0.000 0.220 63 D C -0.521 175.876 176.300 0.163 0.000 1.169 63 D CA 1.939 56.025 54.000 0.144 0.000 0.902 63 D CB -0.414 40.444 40.800 0.096 0.000 1.116 63 D HN 0.844 nan 8.370 nan 0.000 0.417 64 E N -1.011 119.318 120.200 0.214 0.000 2.375 64 E HA 0.496 4.852 4.350 0.009 0.000 0.280 64 E C -1.285 175.427 176.600 0.187 0.000 0.972 64 E CA -0.970 55.544 56.400 0.190 0.000 0.782 64 E CB 1.251 31.068 29.700 0.194 0.000 1.229 64 E HN -0.047 nan 8.360 nan 0.000 0.439 65 F N 2.449 122.310 119.950 -0.148 0.000 2.467 65 F HA 0.468 5.001 4.527 0.009 0.000 0.336 65 F C -2.383 173.027 175.800 -0.651 0.000 1.123 65 F CA -2.759 55.020 58.000 -0.368 0.000 0.964 65 F CB 2.057 40.743 39.000 -0.522 0.000 1.136 65 F HN 0.249 nan 8.300 nan 0.000 0.447 66 P HA 0.114 nan 4.420 nan 0.000 0.241 66 P C -0.968 175.583 177.300 -1.248 0.000 1.760 66 P CA 0.149 62.222 63.100 -1.712 0.000 1.081 66 P CB 0.029 31.031 31.700 -1.164 0.000 1.975 67 L N 3.402 124.112 121.223 -0.855 0.000 2.295 67 L HA 0.275 4.621 4.340 0.009 0.000 0.281 67 L C -0.186 176.691 176.870 0.011 0.000 1.018 67 L CA -0.728 53.867 54.840 -0.408 0.000 0.841 67 L CB 0.408 42.172 42.059 -0.492 0.000 1.218 67 L HN 0.100 nan 8.230 nan 0.000 0.424 68 L N 3.723 125.001 121.223 0.093 0.000 2.593 68 L HA 0.013 4.358 4.340 0.009 0.000 0.287 68 L C 1.403 178.520 176.870 0.412 0.000 1.243 68 L CA 0.742 55.762 54.840 0.299 0.000 0.890 68 L CB 0.260 42.340 42.059 0.035 0.000 1.134 68 L HN 0.806 nan 8.230 nan 0.000 0.502 69 T N -4.271 110.498 114.554 0.358 0.000 3.000 69 T HA -0.067 4.288 4.350 0.009 0.000 0.248 69 T C 1.561 176.388 174.700 0.210 0.000 1.034 69 T CA 0.458 62.730 62.100 0.287 0.000 1.060 69 T CB -0.115 68.903 68.868 0.250 0.000 0.983 69 T HN 0.739 nan 8.240 nan 0.000 0.482 70 T N -0.713 113.907 114.554 0.110 0.000 3.051 70 T HA 0.155 4.511 4.350 0.009 0.000 0.269 70 T C 0.501 175.223 174.700 0.036 0.000 1.127 70 T CA 0.382 62.463 62.100 -0.032 0.000 1.107 70 T CB -0.271 68.558 68.868 -0.066 0.000 0.898 70 T HN 0.515 nan 8.240 nan 0.000 0.517 71 K N 0.421 120.882 120.400 0.102 0.000 2.575 71 K HA 0.301 4.627 4.320 0.009 0.000 0.255 71 K C -0.995 175.688 176.600 0.139 0.000 0.953 71 K CA -0.745 55.602 56.287 0.099 0.000 0.840 71 K CB 1.779 34.328 32.500 0.082 0.000 1.303 71 K HN 0.036 nan 8.250 nan 0.000 0.438 72 R N 2.779 123.358 120.500 0.133 0.000 2.538 72 R HA 0.092 4.438 4.340 0.009 0.000 0.282 72 R C -0.878 175.571 176.300 0.247 0.000 1.009 72 R CA 0.179 56.398 56.100 0.198 0.000 1.063 72 R CB 0.446 30.824 30.300 0.131 0.000 0.945 72 R HN 0.276 nan 8.270 nan 0.000 0.414 73 V N 6.240 126.366 119.914 0.354 0.000 2.459 73 V HA 0.139 4.265 4.120 0.009 0.000 0.295 73 V C -0.012 176.322 176.094 0.401 0.000 1.029 73 V CA -0.719 61.764 62.300 0.305 0.000 0.874 73 V CB 1.315 33.242 31.823 0.174 0.000 0.985 73 V HN 0.605 nan 8.190 nan 0.000 0.438 74 F N 5.851 125.943 119.950 0.237 0.000 2.650 74 F HA 0.046 4.579 4.527 0.009 0.000 0.338 74 F C 1.079 176.967 175.800 0.146 0.000 1.311 74 F CA -0.764 57.368 58.000 0.220 0.000 1.106 74 F CB -0.327 38.828 39.000 0.257 0.000 1.500 74 F HN 0.828 nan 8.300 nan 0.000 0.670 75 W N 5.095 126.386 121.300 -0.014 0.000 2.335 75 W HA -0.278 4.387 4.660 0.010 0.000 0.311 75 W C 1.762 178.034 176.519 -0.411 0.000 1.213 75 W CA 1.830 59.027 57.345 -0.248 0.000 1.274 75 W CB -0.113 29.240 29.460 -0.178 0.000 1.148 75 W HN 0.500 nan 8.180 nan 0.000 0.498 76 K N 0.347 120.398 120.400 -0.582 0.000 2.152 76 K HA -0.138 4.187 4.320 0.009 0.000 0.206 76 K C 2.221 178.230 176.600 -0.984 0.000 1.048 76 K CA 1.857 57.701 56.287 -0.738 0.000 0.933 76 K CB -0.733 31.546 32.500 -0.369 0.000 0.721 76 K HN 0.200 nan 8.250 nan 0.000 0.447 77 G N 0.664 108.587 108.800 -1.461 0.000 2.404 77 G HA2 -0.215 3.751 3.960 0.009 0.000 0.215 77 G HA3 -0.215 3.751 3.960 0.009 0.000 0.215 77 G C 1.464 176.074 174.900 -0.483 0.000 1.174 77 G CA 0.894 45.428 45.100 -0.943 0.000 0.780 77 G HN 0.311 nan 8.290 nan 0.000 0.537 78 V N -0.072 119.347 119.914 -0.824 0.000 2.427 78 V HA -0.064 4.062 4.120 0.009 0.000 0.248 78 V C 2.516 178.113 176.094 -0.829 0.000 1.051 78 V CA 1.967 63.673 62.300 -0.991 0.000 1.048 78 V CB -0.399 30.719 31.823 -1.175 0.000 0.666 78 V HN 0.209 nan 8.190 nan 0.000 0.456 79 L N 0.861 121.442 121.223 -1.070 0.000 2.005 79 L HA -0.026 4.320 4.340 0.009 0.000 0.207 79 L C 2.658 179.150 176.870 -0.630 0.000 1.072 79 L CA 2.228 56.451 54.840 -1.027 0.000 0.744 79 L CB -1.092 40.187 42.059 -1.299 0.000 0.895 79 L HN 0.364 nan 8.230 nan 0.000 0.433 80 E N -0.396 119.482 120.200 -0.537 0.000 2.150 80 E HA -0.242 4.114 4.350 0.009 0.000 0.193 80 E C 2.032 178.447 176.600 -0.308 0.000 0.985 80 E CA 1.094 57.282 56.400 -0.353 0.000 0.814 80 E CB -0.081 29.426 29.700 -0.322 0.000 0.752 80 E HN 0.666 nan 8.360 nan 0.000 0.466 81 E N 0.527 120.511 120.200 -0.360 0.000 2.072 81 E HA -0.158 4.198 4.350 0.009 0.000 0.191 81 E C 2.110 178.343 176.600 -0.613 0.000 0.985 81 E CA 0.403 56.559 56.400 -0.407 0.000 0.801 81 E CB 0.080 29.631 29.700 -0.247 0.000 0.750 81 E HN 0.053 nan 8.360 nan 0.000 0.452 82 L N 0.974 121.920 121.223 -0.461 0.000 2.056 82 L HA -0.106 4.239 4.340 0.009 0.000 0.207 82 L C 2.145 178.958 176.870 -0.094 0.000 1.078 82 L CA 1.367 56.048 54.840 -0.264 0.000 0.749 82 L CB -0.353 41.560 42.059 -0.242 0.000 0.901 82 L HN 0.193 nan 8.230 nan 0.000 0.433 83 L N -2.232 118.916 121.223 -0.125 0.000 2.201 83 L HA -0.220 4.126 4.340 0.009 0.000 0.212 83 L C 2.281 179.203 176.870 0.087 0.000 1.105 83 L CA 1.201 56.041 54.840 -0.001 0.000 0.775 83 L CB -0.632 41.415 42.059 -0.019 0.000 0.913 83 L HN 0.511 nan 8.230 nan 0.000 0.440 84 W N 0.153 121.338 121.300 -0.191 0.000 2.436 84 W HA -0.137 4.530 4.660 0.011 0.000 0.284 84 W C 2.119 178.608 176.519 -0.050 0.000 1.225 84 W CA 0.844 58.092 57.345 -0.162 0.000 1.271 84 W CB -0.130 29.156 29.460 -0.290 0.000 1.114 84 W HN -0.034 nan 8.180 nan 0.000 0.559 85 F N 0.637 120.501 119.950 -0.143 0.000 2.084 85 F HA -0.114 4.419 4.527 0.010 0.000 0.296 85 F C 2.300 178.006 175.800 -0.156 0.000 1.111 85 F CA 1.209 58.967 58.000 -0.403 0.000 1.224 85 F CB -1.443 37.242 39.000 -0.525 0.000 0.991 85 F HN -0.192 nan 8.300 nan 0.000 0.471 86 I N -0.105 120.626 120.570 0.268 0.000 2.264 86 I HA -0.325 3.850 4.170 0.009 0.000 0.248 86 I C 2.346 178.547 176.117 0.140 0.000 1.111 86 I CA 1.391 62.846 61.300 0.257 0.000 1.382 86 I CB -0.468 37.672 38.000 0.234 0.000 1.060 86 I HN 0.065 nan 8.210 nan 0.000 0.418 87 K N 0.987 121.440 120.400 0.089 0.000 2.362 87 K HA -0.097 4.228 4.320 0.009 0.000 0.200 87 K C 1.359 177.983 176.600 0.041 0.000 1.046 87 K CA 1.054 57.381 56.287 0.067 0.000 0.952 87 K CB -0.078 32.463 32.500 0.069 0.000 0.753 87 K HN 0.436 nan 8.250 nan 0.000 0.466 88 G N 0.240 109.029 108.800 -0.019 0.000 2.159 88 G HA2 -0.294 3.672 3.960 0.009 0.000 0.256 88 G HA3 -0.294 3.672 3.960 0.009 0.000 0.256 88 G C 0.072 174.948 174.900 -0.040 0.000 0.977 88 G CA 0.503 45.596 45.100 -0.013 0.000 0.652 88 G HN 0.421 nan 8.290 nan 0.000 0.531 89 S N -0.093 115.474 115.700 -0.222 0.000 2.576 89 S HA 0.548 5.023 4.470 0.009 0.000 0.276 89 S C 1.513 175.810 174.600 -0.504 0.000 1.339 89 S CA 1.308 59.343 58.200 -0.274 0.000 1.039 89 S CB 0.844 63.886 63.200 -0.264 0.000 0.902 89 S HN 1.200 nan 8.310 nan 0.000 0.516 90 T N 0.627 115.090 114.554 -0.153 0.000 3.111 90 T HA 0.255 4.611 4.350 0.009 0.000 0.284 90 T C 0.021 174.809 174.700 0.147 0.000 0.983 90 T CA -0.555 61.480 62.100 -0.108 0.000 0.900 90 T CB -0.307 68.550 68.868 -0.019 0.000 1.132 90 T HN 0.465 nan 8.240 nan 0.000 0.531 91 N N 1.610 120.472 118.700 0.270 0.000 2.414 91 N HA 0.559 5.305 4.740 0.009 0.000 0.256 91 N C 1.185 176.954 175.510 0.432 0.000 1.029 91 N CA 0.001 53.235 53.050 0.306 0.000 0.948 91 N CB 1.481 40.109 38.487 0.235 0.000 1.102 91 N HN 0.264 nan 8.380 nan 0.000 0.496 92 A N 4.632 127.618 122.820 0.277 0.000 2.015 92 A HA -0.073 4.252 4.320 0.009 0.000 0.219 92 A C 1.841 179.422 177.584 -0.005 0.000 1.163 92 A CA 1.123 53.226 52.037 0.109 0.000 0.646 92 A CB -0.172 18.917 19.000 0.148 0.000 0.806 92 A HN 0.764 nan 8.150 nan 0.000 0.448 93 K N -0.458 119.978 120.400 0.060 0.000 2.211 93 K HA -0.138 4.187 4.320 0.009 0.000 0.203 93 K C 1.834 178.437 176.600 0.007 0.000 1.050 93 K CA 1.306 57.610 56.287 0.028 0.000 0.945 93 K CB -0.040 32.491 32.500 0.052 0.000 0.732 93 K HN 0.664 nan 8.250 nan 0.000 0.451 94 E N 0.534 120.764 120.200 0.049 0.000 2.274 94 E HA -0.135 4.221 4.350 0.009 0.000 0.194 94 E C 1.650 178.189 176.600 -0.101 0.000 0.996 94 E CA 0.397 56.833 56.400 0.059 0.000 0.840 94 E CB 0.233 30.075 29.700 0.237 0.000 0.772 94 E HN 0.084 nan 8.360 nan 0.000 0.491 95 L N -0.507 120.508 121.223 -0.347 0.000 2.298 95 L HA 0.102 4.448 4.340 0.009 0.000 0.209 95 L C 2.133 178.832 176.870 -0.285 0.000 1.084 95 L CA 0.976 55.481 54.840 -0.558 0.000 0.816 95 L CB -0.112 41.225 42.059 -1.203 0.000 0.967 95 L HN -0.046 nan 8.230 nan 0.000 0.460 96 S N -0.806 114.783 115.700 -0.185 0.000 2.368 96 S HA -0.161 4.315 4.470 0.009 0.000 0.224 96 S C 2.134 176.700 174.600 -0.057 0.000 1.029 96 S CA 1.484 59.630 58.200 -0.090 0.000 0.988 96 S CB -0.388 62.784 63.200 -0.047 0.000 0.838 96 S HN 0.731 nan 8.310 nan 0.000 0.462 97 S N -0.151 115.519 115.700 -0.049 0.000 2.507 97 S HA 0.080 4.555 4.470 0.009 0.000 0.235 97 S C 1.464 176.046 174.600 -0.029 0.000 0.988 97 S CA 0.719 58.903 58.200 -0.025 0.000 0.944 97 S CB -0.292 62.902 63.200 -0.010 0.000 0.762 97 S HN 0.316 nan 8.310 nan 0.000 0.526 98 K N 0.786 121.152 120.400 -0.056 0.000 2.393 98 K HA 0.355 4.681 4.320 0.009 0.000 0.193 98 K C 1.287 177.865 176.600 -0.038 0.000 1.026 98 K CA 0.569 56.822 56.287 -0.057 0.000 1.064 98 K CB -0.115 32.325 32.500 -0.100 0.000 0.833 98 K HN 0.520 nan 8.250 nan 0.000 0.521 99 G N -0.369 108.419 108.800 -0.019 0.000 2.159 99 G HA2 -0.195 3.771 3.960 0.009 0.000 0.227 99 G HA3 -0.195 3.771 3.960 0.009 0.000 0.227 99 G C -0.348 174.601 174.900 0.081 0.000 0.986 99 G CA 0.042 45.160 45.100 0.029 0.000 0.651 99 G HN 0.070 nan 8.290 nan 0.000 0.523 100 V N 1.252 121.179 119.914 0.022 0.000 2.275 100 V HA 0.422 4.547 4.120 0.009 0.000 0.272 100 V C 0.938 177.040 176.094 0.014 0.000 1.028 100 V CA -0.579 61.766 62.300 0.074 0.000 0.810 100 V CB 0.959 32.743 31.823 -0.065 0.000 1.043 100 V HN 0.378 nan 8.190 nan 0.000 0.453 101 R N 3.914 124.442 120.500 0.047 0.000 2.721 101 R HA 0.291 4.637 4.340 0.009 0.000 0.296 101 R C 1.403 177.693 176.300 -0.017 0.000 1.174 101 R CA -0.072 56.027 56.100 -0.001 0.000 1.129 101 R CB -0.072 30.220 30.300 -0.014 0.000 1.316 101 R HN 0.875 nan 8.270 nan 0.000 0.571 102 I N -3.951 116.618 120.570 -0.003 0.000 3.111 102 I HA 0.059 4.235 4.170 0.009 0.000 0.272 102 I C 0.473 176.445 176.117 -0.242 0.000 1.268 102 I CA 0.707 61.931 61.300 -0.128 0.000 1.467 102 I CB 0.041 37.931 38.000 -0.185 0.000 1.087 102 I HN 0.143 nan 8.210 nan 0.000 0.467 103 W N 1.123 122.339 121.300 -0.140 0.000 2.862 103 W HA 0.266 4.931 4.660 0.009 0.000 0.376 103 W C 1.328 177.798 176.519 -0.082 0.000 1.028 103 W CA -0.417 56.870 57.345 -0.096 0.000 1.757 103 W CB 0.150 29.552 29.460 -0.097 0.000 1.128 103 W HN 0.008 nan 8.180 nan 0.000 0.566 104 D N 0.607 121.049 120.400 0.069 0.000 2.144 104 D HA -0.152 4.494 4.640 0.009 0.000 0.199 104 D C 2.293 178.598 176.300 0.008 0.000 0.984 104 D CA 1.800 55.822 54.000 0.037 0.000 0.834 104 D CB -0.450 40.351 40.800 0.003 0.000 0.955 104 D HN 0.078 nan 8.370 nan 0.000 0.465 105 A N 0.570 123.350 122.820 -0.068 0.000 1.972 105 A HA -0.186 4.140 4.320 0.009 0.000 0.219 105 A C 1.818 179.269 177.584 -0.222 0.000 1.169 105 A CA 1.524 53.479 52.037 -0.136 0.000 0.635 105 A CB -0.571 18.301 19.000 -0.212 0.000 0.810 105 A HN 0.204 nan 8.150 nan 0.000 0.446 106 N N -0.472 118.103 118.700 -0.207 0.000 2.446 106 N HA 0.101 4.846 4.740 0.009 0.000 0.179 106 N C 1.354 176.993 175.510 0.216 0.000 1.054 106 N CA 0.900 53.843 53.050 -0.179 0.000 0.905 106 N CB -0.022 38.458 38.487 -0.012 0.000 0.973 106 N HN 0.429 nan 8.380 nan 0.000 0.448 107 G N -0.390 108.521 108.800 0.184 0.000 3.126 107 G HA2 0.027 3.993 3.960 0.009 0.000 0.224 107 G HA3 0.027 3.993 3.960 0.009 0.000 0.224 107 G C 0.196 175.201 174.900 0.176 0.000 1.142 107 G CA -0.282 44.942 45.100 0.206 0.000 0.759 107 G HN 0.310 nan 8.290 nan 0.000 0.550 108 S N -0.411 115.391 115.700 0.170 0.000 2.593 108 S HA 0.265 4.741 4.470 0.009 0.000 0.269 108 S C 1.347 176.050 174.600 0.173 0.000 1.334 108 S CA -0.370 57.918 58.200 0.146 0.000 1.015 108 S CB 2.026 65.298 63.200 0.120 0.000 0.912 108 S HN 0.208 nan 8.310 nan 0.000 0.541 109 R N 0.728 121.303 120.500 0.126 0.000 2.096 109 R HA -0.124 4.222 4.340 0.009 0.000 0.235 109 R C 1.688 178.057 176.300 0.116 0.000 1.127 109 R CA 1.997 58.164 56.100 0.111 0.000 0.968 109 R CB -0.745 29.602 30.300 0.079 0.000 0.861 109 R HN 0.857 nan 8.270 nan 0.000 0.440 110 D N -0.835 119.638 120.400 0.122 0.000 2.097 110 D HA -0.183 4.462 4.640 0.009 0.000 0.197 110 D C 1.530 177.920 176.300 0.149 0.000 0.984 110 D CA 1.086 55.155 54.000 0.115 0.000 0.826 110 D CB -0.178 40.688 40.800 0.110 0.000 0.973 110 D HN 0.247 nan 8.370 nan 0.000 0.460 111 F N 0.602 120.587 119.950 0.058 0.000 2.146 111 F HA 0.031 4.564 4.527 0.009 0.000 0.298 111 F C 2.106 177.965 175.800 0.099 0.000 1.096 111 F CA 0.938 58.979 58.000 0.069 0.000 1.275 111 F CB -0.162 38.886 39.000 0.080 0.000 1.008 111 F HN -0.036 nan 8.300 nan 0.000 0.480 112 L N -0.399 120.950 121.223 0.210 0.000 2.141 112 L HA -0.189 4.157 4.340 0.009 0.000 0.209 112 L C 1.827 178.742 176.870 0.076 0.000 1.094 112 L CA 1.115 56.080 54.840 0.208 0.000 0.763 112 L CB -0.665 41.553 42.059 0.266 0.000 0.908 112 L HN 0.042 nan 8.230 nan 0.000 0.437 113 D N -0.665 119.750 120.400 0.026 0.000 2.194 113 D HA -0.109 4.536 4.640 0.009 0.000 0.204 113 D C 2.368 178.600 176.300 -0.114 0.000 0.964 113 D CA 1.436 55.420 54.000 -0.026 0.000 0.846 113 D CB 0.051 40.855 40.800 0.006 0.000 0.962 113 D HN 0.283 nan 8.370 nan 0.000 0.490 114 S N -0.303 115.303 115.700 -0.156 0.000 2.481 114 S HA -0.015 4.461 4.470 0.009 0.000 0.231 114 S C 1.870 176.289 174.600 -0.302 0.000 0.996 114 S CA 0.390 58.467 58.200 -0.206 0.000 0.942 114 S CB -0.268 62.809 63.200 -0.204 0.000 0.768 114 S HN 0.218 nan 8.310 nan 0.000 0.520 115 L N 0.412 121.396 121.223 -0.399 0.000 2.554 115 L HA 0.390 4.736 4.340 0.009 0.000 0.225 115 L C 1.739 178.182 176.870 -0.711 0.000 1.104 115 L CA 0.401 54.923 54.840 -0.530 0.000 0.866 115 L CB -0.089 41.643 42.059 -0.545 0.000 1.047 115 L HN 0.569 nan 8.230 nan 0.000 0.468 116 G N -0.233 108.251 108.800 -0.526 0.000 2.144 116 G HA2 -0.257 3.708 3.960 0.009 0.000 0.218 116 G HA3 -0.257 3.708 3.960 0.009 0.000 0.218 116 G C -0.073 174.602 174.900 -0.375 0.000 0.988 116 G CA -0.582 44.257 45.100 -0.435 0.000 0.659 116 G HN 0.138 nan 8.290 nan 0.000 0.522 117 F N 2.614 122.543 119.950 -0.036 0.000 2.441 117 F HA 0.457 4.989 4.527 0.009 0.000 0.337 117 F C 1.649 177.449 175.800 0.001 0.000 1.182 117 F CA -0.549 57.445 58.000 -0.011 0.000 1.279 117 F CB 0.651 39.652 39.000 0.001 0.000 1.614 117 F HN 0.160 nan 8.300 nan 0.000 0.574 118 S N 0.127 115.903 115.700 0.126 0.000 2.425 118 S HA 0.014 4.490 4.470 0.009 0.000 0.225 118 S C 2.071 176.719 174.600 0.081 0.000 1.024 118 S CA 0.574 58.823 58.200 0.081 0.000 0.951 118 S CB -0.145 63.077 63.200 0.036 0.000 0.796 118 S HN 0.399 nan 8.310 nan 0.000 0.498 119 A N 1.511 124.383 122.820 0.086 0.000 2.119 119 A HA 0.220 4.546 4.320 0.009 0.000 0.216 119 A C 1.362 178.984 177.584 0.063 0.000 1.152 119 A CA -0.032 52.043 52.037 0.062 0.000 0.708 119 A CB -0.415 18.616 19.000 0.053 0.000 0.805 119 A HN 0.515 nan 8.150 nan 0.000 0.460 120 R N 0.944 121.498 120.500 0.091 0.000 2.438 120 R HA 0.219 4.565 4.340 0.009 0.000 0.287 120 R C -0.273 176.068 176.300 0.068 0.000 1.077 120 R CA -0.220 55.922 56.100 0.069 0.000 1.034 120 R CB 0.293 30.635 30.300 0.070 0.000 0.993 120 R HN 0.533 nan 8.270 nan 0.000 0.459 121 Q N 1.564 121.395 119.800 0.050 0.000 2.535 121 Q HA 0.000 4.346 4.340 0.009 0.000 0.228 121 Q C -0.393 175.650 176.000 0.073 0.000 1.062 121 Q CA 0.151 55.987 55.803 0.054 0.000 0.967 121 Q CB 0.616 29.378 28.738 0.040 0.000 1.273 121 Q HN 0.540 nan 8.270 nan 0.000 0.554 122 E N -0.800 119.444 120.200 0.073 0.000 2.338 122 E HA 0.189 4.544 4.350 0.009 0.000 0.272 122 E C 0.254 176.909 176.600 0.092 0.000 1.029 122 E CA 0.723 57.175 56.400 0.087 0.000 0.872 122 E CB 0.372 30.118 29.700 0.076 0.000 1.015 122 E HN 0.807 nan 8.360 nan 0.000 0.417 123 G N 4.172 113.040 108.800 0.114 0.000 2.234 123 G HA2 -0.230 3.736 3.960 0.009 0.000 0.235 123 G HA3 -0.230 3.736 3.960 0.009 0.000 0.235 123 G C 0.107 175.093 174.900 0.143 0.000 0.997 123 G CA 0.106 45.282 45.100 0.125 0.000 0.623 123 G HN 0.644 nan 8.290 nan 0.000 0.514 124 D N 1.171 121.642 120.400 0.119 0.000 2.344 124 D HA 0.377 5.023 4.640 0.009 0.000 0.253 124 D C 1.733 178.076 176.300 0.071 0.000 1.255 124 D CA -0.214 53.848 54.000 0.104 0.000 0.894 124 D CB 0.341 41.189 40.800 0.080 0.000 1.067 124 D HN 0.303 nan 8.370 nan 0.000 0.492 125 L N 3.108 124.375 121.223 0.073 0.000 2.554 125 L HA 0.199 4.544 4.340 0.009 0.000 0.226 125 L C 1.549 178.327 176.870 -0.154 0.000 1.137 125 L CA 0.291 55.159 54.840 0.046 0.000 0.863 125 L CB -0.535 41.595 42.059 0.119 0.000 0.985 125 L HN 0.620 nan 8.230 nan 0.000 0.451 126 G N 0.770 109.384 108.800 -0.309 0.000 2.698 126 G HA2 -0.183 3.782 3.960 0.009 0.000 0.225 126 G HA3 -0.183 3.782 3.960 0.009 0.000 0.225 126 G C -2.559 171.675 174.900 -1.109 0.000 1.345 126 G CA -0.520 44.133 45.100 -0.746 0.000 0.871 126 G HN 0.008 nan 8.290 nan 0.000 0.540 127 P HA 0.318 nan 4.420 nan 0.000 0.231 127 P C 0.829 177.838 177.300 -0.485 0.000 1.756 127 P CA 0.620 63.057 63.100 -1.104 0.000 0.990 127 P CB -0.447 30.642 31.700 -1.019 0.000 1.973 128 V N -1.535 118.131 119.914 -0.413 0.000 3.403 128 V HA 0.161 4.287 4.120 0.009 0.000 0.305 128 V C 1.506 177.389 176.094 -0.351 0.000 1.060 128 V CA -0.479 61.601 62.300 -0.368 0.000 1.053 128 V CB -0.615 31.026 31.823 -0.302 0.000 1.198 128 V HN 0.116 nan 8.190 nan 0.000 0.447 129 Y N 2.008 122.058 120.300 -0.416 0.000 2.120 129 Y HA -0.386 4.170 4.550 0.010 0.000 0.200 129 Y C 2.671 178.035 175.900 -0.893 0.000 1.255 129 Y CA 3.142 60.751 58.100 -0.818 0.000 0.923 129 Y CB -1.902 35.672 38.460 -1.476 0.000 0.722 129 Y HN 0.823 nan 8.280 nan 0.000 0.561 130 G N -1.538 106.895 108.800 -0.612 0.000 2.505 130 G HA2 -0.334 3.631 3.960 0.009 0.000 0.220 130 G HA3 -0.334 3.631 3.960 0.009 0.000 0.220 130 G C 1.568 176.386 174.900 -0.136 0.000 1.145 130 G CA 1.160 46.026 45.100 -0.390 0.000 0.761 130 G HN 0.464 nan 8.290 nan 0.000 0.571 131 F N 1.003 120.817 119.950 -0.227 0.000 2.206 131 F HA 0.002 4.535 4.527 0.009 0.000 0.298 131 F C 2.868 178.635 175.800 -0.054 0.000 1.090 131 F CA 1.561 59.497 58.000 -0.108 0.000 1.323 131 F CB 0.061 38.950 39.000 -0.187 0.000 1.028 131 F HN 0.071 nan 8.300 nan 0.000 0.492 132 Q N -0.697 119.129 119.800 0.044 0.000 2.119 132 Q HA -0.182 4.164 4.340 0.009 0.000 0.201 132 Q C 2.064 178.249 176.000 0.309 0.000 0.972 132 Q CA 1.309 57.210 55.803 0.163 0.000 0.847 132 Q CB -0.903 27.980 28.738 0.241 0.000 0.903 132 Q HN 0.512 nan 8.270 nan 0.000 0.433 133 W N 1.123 122.411 121.300 -0.019 0.000 2.388 133 W HA -0.042 4.623 4.660 0.008 0.000 0.294 133 W C 2.024 178.464 176.519 -0.133 0.000 1.212 133 W CA 0.607 57.933 57.345 -0.031 0.000 1.271 133 W CB -0.151 29.290 29.460 -0.032 0.000 1.126 133 W HN 0.125 nan 8.180 nan 0.000 0.535 134 R N -1.575 118.879 120.500 -0.077 0.000 2.195 134 R HA 0.071 4.416 4.340 0.009 0.000 0.197 134 R C 0.115 175.993 176.300 -0.704 0.000 0.990 134 R CA 0.824 56.660 56.100 -0.441 0.000 1.048 134 R CB -0.573 29.313 30.300 -0.689 0.000 0.997 134 R HN 0.221 nan 8.270 nan 0.000 0.502 135 H N -0.764 118.108 119.070 -0.329 0.000 2.535 135 H HA 0.181 4.742 4.556 0.009 0.000 0.232 135 H C -0.950 174.070 175.328 -0.514 0.000 1.405 135 H CA -0.916 54.830 56.048 -0.504 0.000 1.224 135 H CB -0.515 28.708 29.762 -0.899 0.000 1.763 135 H HN -0.079 nan 8.280 nan 0.000 0.529 136 F N 1.646 121.466 119.950 -0.217 0.000 2.541 136 F HA 0.363 4.894 4.527 0.007 0.000 0.378 136 F C 1.398 177.176 175.800 -0.037 0.000 1.068 136 F CA 1.760 59.700 58.000 -0.100 0.000 1.199 136 F CB 0.544 39.532 39.000 -0.020 0.000 1.091 136 F HN 0.643 nan 8.300 nan 0.000 0.555 137 G N 3.377 111.999 108.800 -0.296 0.000 2.254 137 G HA2 -0.146 3.820 3.960 0.009 0.000 0.225 137 G HA3 -0.146 3.820 3.960 0.009 0.000 0.225 137 G C 0.274 175.172 174.900 -0.004 0.000 1.003 137 G CA -0.188 44.861 45.100 -0.086 0.000 0.622 137 G HN 1.206 nan 8.290 nan 0.000 0.507 138 A N 0.615 123.445 122.820 0.017 0.000 2.445 138 A HA 0.504 4.830 4.320 0.009 0.000 0.242 138 A C 0.099 177.837 177.584 0.256 0.000 1.075 138 A CA 0.325 52.439 52.037 0.129 0.000 0.777 138 A CB 0.230 19.285 19.000 0.091 0.000 1.013 138 A HN 0.264 nan 8.150 nan 0.000 0.493 139 D N 0.567 121.098 120.400 0.217 0.000 2.348 139 D HA 0.210 4.855 4.640 0.009 0.000 0.253 139 D C -0.828 175.609 176.300 0.228 0.000 1.161 139 D CA 0.741 54.846 54.000 0.175 0.000 0.876 139 D CB 0.621 41.488 40.800 0.112 0.000 1.160 139 D HN 0.460 nan 8.370 nan 0.000 0.459 140 Y N 2.541 122.795 120.300 -0.077 0.000 2.327 140 Y HA 0.105 4.660 4.550 0.008 0.000 0.336 140 Y C 1.081 176.937 175.900 -0.073 0.000 1.035 140 Y CA 0.211 58.151 58.100 -0.267 0.000 1.165 140 Y CB 0.843 38.893 38.460 -0.682 0.000 1.181 140 Y HN 0.253 nan 8.280 nan 0.000 0.494 141 K N 2.840 123.001 120.400 -0.399 0.000 2.253 141 K HA 0.160 4.486 4.320 0.009 0.000 0.225 141 K C -0.557 175.732 176.600 -0.519 0.000 1.037 141 K CA 0.366 56.469 56.287 -0.308 0.000 0.928 141 K CB 0.186 32.555 32.500 -0.218 0.000 1.057 141 K HN 0.735 nan 8.250 nan 0.000 0.462 142 D N -0.464 119.553 120.400 -0.638 0.000 2.643 142 D HA 0.027 4.673 4.640 0.009 0.000 0.283 142 D C 0.747 176.822 176.300 -0.375 0.000 1.242 142 D CA -0.569 53.150 54.000 -0.468 0.000 0.863 142 D CB 0.687 41.374 40.800 -0.188 0.000 1.382 142 D HN 0.126 nan 8.370 nan 0.000 0.444 143 M N -0.854 118.710 119.600 -0.061 0.000 2.279 143 M HA -0.031 4.455 4.480 0.009 0.000 0.264 143 M C -0.024 176.300 176.300 0.041 0.000 1.062 143 M CA 1.509 56.863 55.300 0.089 0.000 1.099 143 M CB -0.348 32.333 32.600 0.134 0.000 1.394 143 M HN 0.101 nan 8.290 nan 0.000 0.426 144 D N 1.086 121.461 120.400 -0.042 0.000 2.348 144 D HA 0.129 4.774 4.640 0.009 0.000 0.211 144 D C 0.263 176.472 176.300 -0.152 0.000 0.998 144 D CA 0.275 54.238 54.000 -0.061 0.000 0.873 144 D CB 0.173 40.943 40.800 -0.051 0.000 0.925 144 D HN 0.322 nan 8.370 nan 0.000 0.524 145 S N 0.885 116.411 115.700 -0.289 0.000 2.585 145 S HA 0.038 4.514 4.470 0.009 0.000 0.273 145 S C 0.014 174.221 174.600 -0.656 0.000 1.339 145 S CA -0.376 57.511 58.200 -0.522 0.000 1.028 145 S CB 1.313 64.048 63.200 -0.776 0.000 0.906 145 S HN 0.067 nan 8.310 nan 0.000 0.528 146 D N 0.507 120.590 120.400 -0.528 0.000 2.295 146 D HA 0.215 4.861 4.640 0.009 0.000 0.248 146 D C -0.739 175.269 176.300 -0.488 0.000 1.154 146 D CA -0.110 53.672 54.000 -0.364 0.000 0.857 146 D CB 0.317 41.003 40.800 -0.189 0.000 1.117 146 D HN 0.482 nan 8.370 nan 0.000 0.468 147 Y N 1.020 121.217 120.300 -0.171 0.000 2.660 147 Y HA 0.137 4.692 4.550 0.009 0.000 0.254 147 Y C 0.922 176.599 175.900 -0.371 0.000 1.176 147 Y CA -0.550 57.337 58.100 -0.354 0.000 1.195 147 Y CB -0.133 37.927 38.460 -0.667 0.000 1.190 147 Y HN 0.252 nan 8.280 nan 0.000 0.535 148 S N 0.025 115.710 115.700 -0.026 0.000 2.515 148 S HA 0.387 4.862 4.470 0.009 0.000 0.285 148 S C 1.439 176.075 174.600 0.060 0.000 1.265 148 S CA 0.364 58.604 58.200 0.067 0.000 1.079 148 S CB 0.672 63.907 63.200 0.058 0.000 0.877 148 S HN 0.859 nan 8.310 nan 0.000 0.493 149 G N 2.294 111.157 108.800 0.105 0.000 2.176 149 G HA2 -0.224 3.741 3.960 0.009 0.000 0.253 149 G HA3 -0.224 3.741 3.960 0.009 0.000 0.253 149 G C -0.149 174.802 174.900 0.085 0.000 0.979 149 G CA 0.094 45.243 45.100 0.082 0.000 0.641 149 G HN 0.796 nan 8.290 nan 0.000 0.530 150 Q N 0.119 119.977 119.800 0.096 0.000 2.241 150 Q HA 0.531 4.876 4.340 0.009 0.000 0.254 150 Q C 0.758 176.830 176.000 0.120 0.000 0.917 150 Q CA 0.083 55.939 55.803 0.089 0.000 0.919 150 Q CB 1.769 30.557 28.738 0.084 0.000 1.237 150 Q HN 1.573 nan 8.270 nan 0.000 0.434 151 G N 0.276 109.130 108.800 0.090 0.000 2.855 151 G HA2 -0.227 3.739 3.960 0.009 0.000 0.352 151 G HA3 -0.227 3.739 3.960 0.009 0.000 0.352 151 G C -0.698 174.259 174.900 0.095 0.000 1.415 151 G CA -0.827 44.324 45.100 0.084 0.000 0.871 151 G HN 0.484 nan 8.290 nan 0.000 0.543 152 V N 1.244 121.227 119.914 0.116 0.000 2.385 152 V HA 0.331 4.457 4.120 0.009 0.000 0.269 152 V C 0.435 176.554 176.094 0.042 0.000 1.043 152 V CA -0.016 62.334 62.300 0.084 0.000 0.906 152 V CB 1.572 33.450 31.823 0.090 0.000 0.995 152 V HN 0.737 nan 8.190 nan 0.000 0.467 153 D N 4.406 124.809 120.400 0.006 0.000 2.435 153 D HA 0.120 4.766 4.640 0.009 0.000 0.230 153 D C 1.180 177.460 176.300 -0.033 0.000 1.215 153 D CA 0.150 54.129 54.000 -0.035 0.000 0.947 153 D CB 0.982 41.764 40.800 -0.030 0.000 1.048 153 D HN 0.612 nan 8.370 nan 0.000 0.512 154 Q N 1.881 121.663 119.800 -0.029 0.000 2.119 154 Q HA -0.157 4.188 4.340 0.009 0.000 0.201 154 Q C 1.711 177.653 176.000 -0.096 0.000 0.972 154 Q CA 0.710 56.478 55.803 -0.059 0.000 0.847 154 Q CB 0.261 28.966 28.738 -0.055 0.000 0.903 154 Q HN 0.419 nan 8.270 nan 0.000 0.433 155 L N 0.906 122.068 121.223 -0.101 0.000 2.005 155 L HA -0.214 4.132 4.340 0.009 0.000 0.207 155 L C 2.340 179.143 176.870 -0.111 0.000 1.072 155 L CA 1.948 56.703 54.840 -0.142 0.000 0.744 155 L CB -0.524 41.488 42.059 -0.080 0.000 0.895 155 L HN 0.105 nan 8.230 nan 0.000 0.433 156 Q N -0.390 119.370 119.800 -0.066 0.000 2.167 156 Q HA -0.190 4.155 4.340 0.009 0.000 0.202 156 Q C 2.229 178.192 176.000 -0.062 0.000 0.970 156 Q CA 1.516 57.288 55.803 -0.052 0.000 0.855 156 Q CB -0.249 28.473 28.738 -0.027 0.000 0.911 156 Q HN 0.305 nan 8.270 nan 0.000 0.438 157 K N -0.553 119.810 120.400 -0.061 0.000 2.097 157 K HA -0.069 4.257 4.320 0.009 0.000 0.206 157 K C 1.837 178.392 176.600 -0.074 0.000 1.049 157 K CA 1.088 57.342 56.287 -0.055 0.000 0.933 157 K CB -0.137 32.335 32.500 -0.047 0.000 0.717 157 K HN 0.171 nan 8.250 nan 0.000 0.442 158 V N 1.496 121.344 119.914 -0.110 0.000 2.307 158 V HA -0.236 3.889 4.120 0.009 0.000 0.245 158 V C 2.323 178.308 176.094 -0.181 0.000 1.045 158 V CA 1.467 63.670 62.300 -0.161 0.000 1.024 158 V CB -0.237 31.419 31.823 -0.279 0.000 0.651 158 V HN 0.237 nan 8.190 nan 0.000 0.449 159 I N 0.068 120.536 120.570 -0.169 0.000 2.179 159 I HA -0.234 3.942 4.170 0.009 0.000 0.242 159 I C 2.270 178.333 176.117 -0.089 0.000 1.088 159 I CA 1.646 62.866 61.300 -0.134 0.000 1.357 159 I CB -0.527 37.416 38.000 -0.095 0.000 1.051 159 I HN 0.321 nan 8.210 nan 0.000 0.409 160 D N 0.447 120.805 120.400 -0.070 0.000 2.117 160 D HA -0.142 4.504 4.640 0.009 0.000 0.197 160 D C 2.233 178.504 176.300 -0.049 0.000 0.987 160 D CA 1.624 55.594 54.000 -0.051 0.000 0.829 160 D CB -0.449 40.328 40.800 -0.039 0.000 0.961 160 D HN 0.284 nan 8.370 nan 0.000 0.460 161 T N 1.064 115.586 114.554 -0.053 0.000 2.746 161 T HA -0.055 4.301 4.350 0.009 0.000 0.267 161 T C 2.220 176.892 174.700 -0.046 0.000 1.039 161 T CA 0.514 62.589 62.100 -0.042 0.000 1.142 161 T CB -0.178 68.669 68.868 -0.034 0.000 0.866 161 T HN 0.170 nan 8.240 nan 0.000 0.444 162 I N 0.527 121.059 120.570 -0.064 0.000 2.361 162 I HA -0.156 4.019 4.170 0.009 0.000 0.251 162 I C 2.451 178.536 176.117 -0.054 0.000 1.133 162 I CA 1.280 62.543 61.300 -0.062 0.000 1.413 162 I CB -0.212 37.735 38.000 -0.089 0.000 1.073 162 I HN 0.195 nan 8.210 nan 0.000 0.424 163 K N 0.025 120.393 120.400 -0.053 0.000 2.116 163 K HA -0.082 4.243 4.320 0.009 0.000 0.203 163 K C 2.157 178.734 176.600 -0.038 0.000 1.052 163 K CA 1.831 58.091 56.287 -0.045 0.000 0.952 163 K CB -0.057 32.417 32.500 -0.044 0.000 0.729 163 K HN 0.445 nan 8.250 nan 0.000 0.446 164 T N -1.814 112.719 114.554 -0.035 0.000 2.953 164 T HA -0.003 4.353 4.350 0.009 0.000 0.247 164 T C 0.801 175.484 174.700 -0.028 0.000 1.029 164 T CA 0.469 62.551 62.100 -0.029 0.000 1.144 164 T CB -0.001 68.852 68.868 -0.025 0.000 0.870 164 T HN -0.071 nan 8.240 nan 0.000 0.446 165 N N 2.335 121.017 118.700 -0.030 0.000 2.727 165 N HA 0.356 5.102 4.740 0.009 0.000 0.252 165 N C -2.237 173.253 175.510 -0.035 0.000 1.283 165 N CA -2.291 50.742 53.050 -0.029 0.000 0.782 165 N CB 1.732 40.206 38.487 -0.021 0.000 1.199 165 N HN 0.028 nan 8.380 nan 0.000 0.520 166 P HA -0.044 nan 4.420 nan 0.000 0.222 166 P C 0.011 177.262 177.300 -0.081 0.000 1.147 166 P CA 0.939 64.003 63.100 -0.060 0.000 0.790 166 P CB 0.559 32.218 31.700 -0.068 0.000 0.780 167 D N -0.151 120.207 120.400 -0.069 0.000 2.355 167 D HA -0.023 4.622 4.640 0.009 0.000 0.218 167 D C 0.374 176.653 176.300 -0.036 0.000 1.004 167 D CA 0.419 54.374 54.000 -0.075 0.000 0.880 167 D CB -0.507 40.261 40.800 -0.054 0.000 0.911 167 D HN 0.227 nan 8.370 nan 0.000 0.528 168 D N 0.378 120.767 120.400 -0.019 0.000 2.488 168 D HA -0.036 4.610 4.640 0.009 0.000 0.238 168 D C 0.866 177.187 176.300 0.035 0.000 1.138 168 D CA 0.298 54.301 54.000 0.006 0.000 0.873 168 D CB 0.657 41.460 40.800 0.004 0.000 1.183 168 D HN -0.101 nan 8.370 nan 0.000 0.458 169 R N 2.627 123.154 120.500 0.045 0.000 2.388 169 R HA 0.192 4.537 4.340 0.009 0.000 0.247 169 R C 0.588 176.924 176.300 0.059 0.000 0.931 169 R CA 0.056 56.199 56.100 0.072 0.000 1.082 169 R CB 0.461 30.800 30.300 0.066 0.000 1.135 169 R HN 0.292 nan 8.270 nan 0.000 0.525 170 R N 0.594 121.122 120.500 0.047 0.000 2.613 170 R HA 0.276 4.621 4.340 0.009 0.000 0.361 170 R C -0.142 176.186 176.300 0.046 0.000 1.072 170 R CA -0.138 55.983 56.100 0.035 0.000 1.089 170 R CB 0.550 30.859 30.300 0.016 0.000 1.343 170 R HN 0.069 nan 8.270 nan 0.000 0.571 171 I N 2.267 122.885 120.570 0.081 0.000 2.352 171 I HA 0.136 4.311 4.170 0.009 0.000 0.303 171 I C -0.081 176.144 176.117 0.180 0.000 1.194 171 I CA 0.534 61.904 61.300 0.116 0.000 1.518 171 I CB -0.280 37.811 38.000 0.152 0.000 1.489 171 I HN 0.025 nan 8.210 nan 0.000 0.702 172 I N 4.884 125.519 120.570 0.109 0.000 2.646 172 I HA 0.480 4.656 4.170 0.009 0.000 0.299 172 I C -0.390 175.766 176.117 0.066 0.000 1.036 172 I CA -0.806 60.553 61.300 0.097 0.000 1.074 172 I CB 2.555 40.578 38.000 0.038 0.000 1.258 172 I HN 0.432 nan 8.210 nan 0.000 0.430 173 M N 5.894 125.542 119.600 0.080 0.000 2.106 173 M HA 0.398 4.883 4.480 0.009 0.000 0.288 173 M C -1.625 174.734 176.300 0.099 0.000 0.941 173 M CA -0.179 55.132 55.300 0.019 0.000 0.934 173 M CB 1.282 33.837 32.600 -0.075 0.000 1.551 173 M HN 0.679 nan 8.290 nan 0.000 0.437 174 C N 3.860 123.216 119.300 0.093 0.000 2.303 174 C HA 0.834 5.300 4.460 0.009 0.000 0.326 174 C C 1.166 176.382 174.990 0.377 0.000 1.285 174 C CA -0.002 59.136 59.018 0.200 0.000 1.675 174 C CB 0.557 28.339 27.740 0.070 0.000 2.289 174 C HN 1.001 nan 8.230 nan 0.000 0.512 175 A N 5.000 128.112 122.820 0.487 0.000 2.197 175 A HA 0.202 4.528 4.320 0.009 0.000 0.210 175 A C 0.795 178.603 177.584 0.372 0.000 1.180 175 A CA -0.209 52.109 52.037 0.469 0.000 0.846 175 A CB -0.102 19.206 19.000 0.513 0.000 0.884 175 A HN 0.903 nan 8.150 nan 0.000 0.487 176 W N 2.281 123.723 121.300 0.237 0.000 2.546 176 W HA 0.293 4.958 4.660 0.008 0.000 0.323 176 W C -0.898 175.759 176.519 0.230 0.000 1.272 176 W CA -0.183 57.269 57.345 0.179 0.000 1.404 176 W CB 0.318 29.872 29.460 0.157 0.000 1.411 176 W HN 0.200 nan 8.180 nan 0.000 0.480 177 N N 7.630 126.228 118.700 -0.170 0.000 2.626 177 N HA 0.239 4.985 4.740 0.009 0.000 0.249 177 N C -1.904 173.414 175.510 -0.320 0.000 1.021 177 N CA -2.101 50.884 53.050 -0.109 0.000 0.886 177 N CB 1.654 40.012 38.487 -0.215 0.000 1.149 177 N HN 0.074 nan 8.380 nan 0.000 0.517 178 P HA -0.167 nan 4.420 nan 0.000 0.217 178 P C 1.117 178.340 177.300 -0.128 0.000 1.148 178 P CA 1.265 64.269 63.100 -0.159 0.000 0.828 178 P CB 0.521 32.248 31.700 0.045 0.000 0.783 179 K N -0.495 119.842 120.400 -0.105 0.000 2.103 179 K HA -0.106 4.219 4.320 0.009 0.000 0.204 179 K C 0.948 177.471 176.600 -0.127 0.000 1.052 179 K CA 1.360 57.593 56.287 -0.090 0.000 0.945 179 K CB -0.207 32.249 32.500 -0.073 0.000 0.722 179 K HN -0.027 nan 8.250 nan 0.000 0.443 180 D N 0.551 120.836 120.400 -0.191 0.000 2.340 180 D HA -0.028 4.618 4.640 0.009 0.000 0.220 180 D C 1.449 177.608 176.300 -0.235 0.000 1.039 180 D CA 0.101 53.973 54.000 -0.213 0.000 0.866 180 D CB 0.273 40.920 40.800 -0.254 0.000 0.913 180 D HN 0.090 nan 8.370 nan 0.000 0.523 181 L N 1.094 122.163 121.223 -0.255 0.000 2.012 181 L HA -0.109 4.237 4.340 0.009 0.000 0.210 181 L C -0.679 176.110 176.870 -0.136 0.000 1.073 181 L CA 1.909 56.586 54.840 -0.272 0.000 0.748 181 L CB -1.096 40.760 42.059 -0.337 0.000 0.891 181 L HN 0.036 nan 8.230 nan 0.000 0.431 182 P HA -0.110 nan 4.420 nan 0.000 0.222 182 P C 1.624 179.008 177.300 0.140 0.000 1.147 182 P CA 1.160 64.272 63.100 0.020 0.000 0.790 182 P CB 0.057 31.766 31.700 0.014 0.000 0.780 183 L N -2.839 118.397 121.223 0.020 0.000 2.509 183 L HA 0.124 4.469 4.340 0.009 0.000 0.222 183 L C 1.132 177.851 176.870 -0.253 0.000 1.123 183 L CA 0.096 54.891 54.840 -0.076 0.000 0.856 183 L CB -0.510 41.425 42.059 -0.206 0.000 0.985 183 L HN 0.027 nan 8.230 nan 0.000 0.456 184 M N -0.306 119.204 119.600 -0.150 0.000 2.211 184 M HA 0.196 4.682 4.480 0.009 0.000 0.356 184 M C 1.360 177.692 176.300 0.053 0.000 1.216 184 M CA -0.153 55.057 55.300 -0.150 0.000 1.134 184 M CB 1.604 34.103 32.600 -0.169 0.000 1.564 184 M HN 0.025 nan 8.290 nan 0.000 0.463 185 A N 3.538 126.415 122.820 0.095 0.000 2.015 185 A HA 0.088 4.414 4.320 0.009 0.000 0.219 185 A C 0.442 178.262 177.584 0.392 0.000 1.163 185 A CA 1.179 53.409 52.037 0.322 0.000 0.646 185 A CB 0.076 19.288 19.000 0.354 0.000 0.806 185 A HN 0.639 nan 8.150 nan 0.000 0.448 186 L N -0.075 121.313 121.223 0.274 0.000 2.543 186 L HA 0.474 4.819 4.340 0.009 0.000 0.265 186 L C -2.843 174.111 176.870 0.141 0.000 0.945 186 L CA -1.889 53.103 54.840 0.254 0.000 0.869 186 L CB 2.134 44.370 42.059 0.296 0.000 1.294 186 L HN -0.078 nan 8.230 nan 0.000 0.405 187 P HA 0.302 nan 4.420 nan 0.000 0.271 187 P C -2.697 174.675 177.300 0.121 0.000 1.218 187 P CA -1.234 61.894 63.100 0.047 0.000 0.780 187 P CB -0.144 31.631 31.700 0.126 0.000 0.901 188 P HA 0.077 nan 4.420 nan 0.000 0.267 188 P C 0.556 178.057 177.300 0.335 0.000 1.209 188 P CA 0.114 63.261 63.100 0.078 0.000 0.763 188 P CB 0.166 31.907 31.700 0.067 0.000 0.816 189 C N 1.725 121.172 119.300 0.246 0.000 2.505 189 C HA -0.023 4.443 4.460 0.009 0.000 0.279 189 C C 1.057 176.179 174.990 0.220 0.000 1.316 189 C CA 0.530 59.640 59.018 0.154 0.000 1.720 189 C CB -1.134 26.610 27.740 0.006 0.000 2.050 189 C HN 0.570 nan 8.230 nan 0.000 0.493 190 H N 0.667 120.057 119.070 0.533 0.000 3.014 190 H HA 0.382 4.944 4.556 0.009 0.000 0.266 190 H C 0.960 176.598 175.328 0.517 0.000 1.455 190 H CA 0.160 56.469 56.048 0.436 0.000 1.402 190 H CB -0.066 29.982 29.762 0.476 0.000 1.626 190 H HN 0.366 nan 8.280 nan 0.000 0.520 191 A N 3.616 126.730 122.820 0.490 0.000 1.898 191 A HA 0.081 4.406 4.320 0.009 0.000 0.216 191 A C 0.953 178.796 177.584 0.432 0.000 1.181 191 A CA 0.835 53.158 52.037 0.477 0.000 0.620 191 A CB 0.166 19.352 19.000 0.309 0.000 0.819 191 A HN 0.607 nan 8.150 nan 0.000 0.442 192 L N -1.598 119.839 121.223 0.356 0.000 2.556 192 L HA 0.580 4.925 4.340 0.009 0.000 0.257 192 L C -1.526 175.448 176.870 0.173 0.000 0.955 192 L CA -1.002 53.992 54.840 0.256 0.000 0.850 192 L CB 2.023 44.176 42.059 0.157 0.000 1.398 192 L HN 0.426 nan 8.230 nan 0.000 0.412 193 C N 1.807 121.175 119.300 0.115 0.000 2.609 193 C HA 0.722 5.187 4.460 0.009 0.000 0.313 193 C C -0.690 174.235 174.990 -0.108 0.000 1.175 193 C CA -0.519 58.484 59.018 -0.025 0.000 1.434 193 C CB 1.247 28.982 27.740 -0.008 0.000 2.005 193 C HN 1.042 nan 8.230 nan 0.000 0.471 194 Q N 1.725 121.404 119.800 -0.202 0.000 2.342 194 Q HA 0.741 5.087 4.340 0.009 0.000 0.267 194 Q C -1.684 174.145 176.000 -0.285 0.000 1.038 194 Q CA -0.434 55.295 55.803 -0.123 0.000 0.832 194 Q CB 1.504 30.226 28.738 -0.026 0.000 1.323 194 Q HN 0.756 nan 8.270 nan 0.000 0.448 195 F N 2.004 122.009 119.950 0.093 0.000 2.470 195 F HA 0.528 5.060 4.527 0.009 0.000 0.329 195 F C -0.659 175.249 175.800 0.181 0.000 1.072 195 F CA -0.593 57.479 58.000 0.120 0.000 0.989 195 F CB 1.292 40.335 39.000 0.073 0.000 1.193 195 F HN 0.507 nan 8.300 nan 0.000 0.481 196 Y N 0.716 121.134 120.300 0.196 0.000 2.534 196 Y HA 0.732 5.287 4.550 0.009 0.000 0.345 196 Y C -1.875 174.084 175.900 0.097 0.000 1.031 196 Y CA -1.134 57.031 58.100 0.108 0.000 1.022 196 Y CB 1.811 40.306 38.460 0.059 0.000 1.292 196 Y HN 0.341 nan 8.280 nan 0.000 0.459 197 V N 5.886 125.527 119.914 -0.454 0.000 2.623 197 V HA 0.754 4.879 4.120 0.009 0.000 0.304 197 V C -1.211 174.609 176.094 -0.457 0.000 1.054 197 V CA -0.728 61.387 62.300 -0.309 0.000 0.882 197 V CB 1.466 33.196 31.823 -0.154 0.000 1.002 197 V HN 0.753 nan 8.190 nan 0.000 0.424 198 V N 1.160 120.940 119.914 -0.223 0.000 2.891 198 V HA 0.643 4.769 4.120 0.009 0.000 0.304 198 V C -0.108 175.965 176.094 -0.035 0.000 1.171 198 V CA -1.092 61.131 62.300 -0.128 0.000 0.943 198 V CB 1.902 33.707 31.823 -0.031 0.000 1.037 198 V HN 0.737 nan 8.190 nan 0.000 0.427 199 N N 2.209 120.892 118.700 -0.028 0.000 2.716 199 N HA -0.199 4.546 4.740 0.009 0.000 0.250 199 N C 1.228 176.733 175.510 -0.010 0.000 1.033 199 N CA 2.011 55.055 53.050 -0.010 0.000 0.727 199 N CB -1.213 37.280 38.487 0.009 0.000 0.950 199 N HN 2.356 nan 8.380 nan 0.000 0.541 200 G N -0.916 107.870 108.800 -0.023 0.000 2.203 200 G HA2 -0.330 3.635 3.960 0.009 0.000 0.263 200 G HA3 -0.330 3.635 3.960 0.009 0.000 0.263 200 G C -0.222 174.673 174.900 -0.009 0.000 1.012 200 G CA 0.840 45.928 45.100 -0.019 0.000 0.749 200 G HN 0.628 nan 8.290 nan 0.000 0.512 201 E N -1.043 119.157 120.200 0.001 0.000 2.199 201 E HA 0.597 4.953 4.350 0.009 0.000 0.269 201 E C -0.735 175.893 176.600 0.045 0.000 0.899 201 E CA -1.082 55.332 56.400 0.023 0.000 0.772 201 E CB 2.144 31.870 29.700 0.044 0.000 1.155 201 E HN 0.135 nan 8.360 nan 0.000 0.408 202 L N 2.074 123.334 121.223 0.063 0.000 2.280 202 L HA 0.366 4.712 4.340 0.009 0.000 0.287 202 L C -0.808 176.172 176.870 0.183 0.000 1.023 202 L CA 0.067 54.980 54.840 0.122 0.000 0.819 202 L CB 1.378 43.502 42.059 0.109 0.000 1.212 202 L HN 0.348 nan 8.230 nan 0.000 0.420 203 S N 3.240 119.090 115.700 0.251 0.000 2.681 203 S HA 0.723 5.199 4.470 0.009 0.000 0.299 203 S C -1.235 173.503 174.600 0.230 0.000 1.113 203 S CA -0.577 57.767 58.200 0.239 0.000 1.013 203 S CB 1.620 64.958 63.200 0.231 0.000 1.076 203 S HN 0.814 nan 8.310 nan 0.000 0.534 204 C N 1.950 121.338 119.300 0.146 0.000 2.701 204 C HA 0.634 5.099 4.460 0.009 0.000 0.336 204 C C -1.237 173.733 174.990 -0.033 0.000 1.123 204 C CA -0.395 58.605 59.018 -0.030 0.000 1.326 204 C CB 0.825 28.576 27.740 0.018 0.000 1.833 204 C HN 0.975 nan 8.230 nan 0.000 0.473 205 Q N 3.960 123.664 119.800 -0.160 0.000 2.331 205 Q HA 0.728 5.074 4.340 0.009 0.000 0.267 205 Q C -1.579 174.337 176.000 -0.139 0.000 1.006 205 Q CA -0.614 55.082 55.803 -0.179 0.000 0.818 205 Q CB 1.718 30.365 28.738 -0.152 0.000 1.276 205 Q HN 0.804 nan 8.270 nan 0.000 0.450 206 L N 4.444 125.583 121.223 -0.141 0.000 2.317 206 L HA 0.460 4.805 4.340 0.009 0.000 0.281 206 L C -1.889 174.962 176.870 -0.033 0.000 1.024 206 L CA -0.519 54.267 54.840 -0.089 0.000 0.810 206 L CB 1.352 43.348 42.059 -0.105 0.000 1.240 206 L HN 0.721 nan 8.230 nan 0.000 0.427 207 Y N 4.248 124.514 120.300 -0.057 0.000 2.369 207 Y HA 0.438 4.994 4.550 0.010 0.000 0.337 207 Y C -0.428 175.493 175.900 0.036 0.000 0.961 207 Y CA -0.157 57.917 58.100 -0.043 0.000 1.186 207 Y CB 0.867 39.300 38.460 -0.045 0.000 1.139 207 Y HN 0.712 nan 8.280 nan 0.000 0.494 208 Q N 6.817 126.352 119.800 -0.442 0.000 2.394 208 Q HA 0.248 4.594 4.340 0.009 0.000 0.259 208 Q C 0.872 176.674 176.000 -0.330 0.000 1.021 208 Q CA -0.676 55.044 55.803 -0.137 0.000 0.805 208 Q CB 0.825 29.623 28.738 0.100 0.000 1.226 208 Q HN 0.979 nan 8.270 nan 0.000 0.476 209 R N 1.322 121.755 120.500 -0.112 0.000 2.127 209 R HA -0.014 4.332 4.340 0.009 0.000 0.238 209 R C 0.449 176.790 176.300 0.069 0.000 1.134 209 R CA 1.089 57.188 56.100 -0.002 0.000 0.975 209 R CB 0.089 30.436 30.300 0.078 0.000 0.865 209 R HN 0.287 nan 8.270 nan 0.000 0.447 210 S N -0.595 115.179 115.700 0.122 0.000 2.575 210 S HA 0.636 5.112 4.470 0.009 0.000 0.278 210 S C -1.090 173.654 174.600 0.240 0.000 1.139 210 S CA -0.359 57.974 58.200 0.223 0.000 0.954 210 S CB 2.042 65.393 63.200 0.251 0.000 1.054 210 S HN 0.483 nan 8.310 nan 0.000 0.483 211 G N 2.276 111.208 108.800 0.220 0.000 2.741 211 G HA2 0.458 4.423 3.960 0.009 0.000 0.293 211 G HA3 0.458 4.423 3.960 0.009 0.000 0.293 211 G C -1.826 172.911 174.900 -0.271 0.000 1.457 211 G CA -0.584 44.569 45.100 0.089 0.000 1.098 211 G HN 0.602 nan 8.290 nan 0.000 0.536 212 D N 3.202 123.496 120.400 -0.178 0.000 2.380 212 D HA 0.188 4.834 4.640 0.009 0.000 0.230 212 D C 1.685 178.005 176.300 0.033 0.000 1.154 212 D CA -0.649 53.228 54.000 -0.204 0.000 0.859 212 D CB 0.882 41.766 40.800 0.139 0.000 1.045 212 D HN 0.114 nan 8.370 nan 0.000 0.495 213 M N 2.653 122.274 119.600 0.036 0.000 2.358 213 M HA 0.028 4.514 4.480 0.009 0.000 0.264 213 M C 1.870 178.323 176.300 0.256 0.000 1.064 213 M CA 0.711 56.122 55.300 0.186 0.000 1.093 213 M CB -0.962 31.694 32.600 0.094 0.000 1.401 213 M HN 0.496 nan 8.290 nan 0.000 0.440 214 G N -0.311 108.605 108.800 0.193 0.000 2.396 214 G HA2 0.021 3.987 3.960 0.009 0.000 0.214 214 G HA3 0.021 3.987 3.960 0.009 0.000 0.214 214 G C 1.500 176.442 174.900 0.070 0.000 1.166 214 G CA 0.531 45.710 45.100 0.132 0.000 0.793 214 G HN 0.410 nan 8.290 nan 0.000 0.533 215 L N -0.819 120.450 121.223 0.077 0.000 2.666 215 L HA 0.484 4.830 4.340 0.009 0.000 0.184 215 L C 2.629 179.548 176.870 0.082 0.000 1.092 215 L CA 1.518 56.382 54.840 0.041 0.000 0.857 215 L CB -0.618 41.426 42.059 -0.024 0.000 1.281 215 L HN 0.110 nan 8.230 nan 0.000 0.489 216 G N 0.022 108.875 108.800 0.089 0.000 2.480 216 G HA2 -0.200 3.765 3.960 0.009 0.000 0.216 216 G HA3 -0.200 3.765 3.960 0.009 0.000 0.216 216 G C 1.453 176.482 174.900 0.216 0.000 1.200 216 G CA 1.445 46.620 45.100 0.125 0.000 0.782 216 G HN 0.246 nan 8.290 nan 0.000 0.554 217 V N 2.868 122.913 119.914 0.217 0.000 2.250 217 V HA -0.175 3.950 4.120 0.009 0.000 0.250 217 V C 0.555 176.718 176.094 0.114 0.000 1.060 217 V CA 2.560 65.004 62.300 0.239 0.000 1.030 217 V CB -1.283 30.742 31.823 0.337 0.000 0.643 217 V HN 0.383 nan 8.190 nan 0.000 0.445 218 P HA -0.205 nan 4.420 nan 0.000 0.219 218 P C 1.682 178.966 177.300 -0.027 0.000 1.146 218 P CA 1.651 64.675 63.100 -0.127 0.000 0.808 218 P CB -0.149 31.435 31.700 -0.194 0.000 0.779 219 F N 1.601 121.525 119.950 -0.044 0.000 2.206 219 F HA -0.054 4.478 4.527 0.009 0.000 0.298 219 F C 1.888 177.666 175.800 -0.036 0.000 1.090 219 F CA 1.398 59.389 58.000 -0.014 0.000 1.323 219 F CB -0.805 38.225 39.000 0.051 0.000 1.028 219 F HN -0.143 nan 8.300 nan 0.000 0.492 220 N N 0.511 119.364 118.700 0.254 0.000 2.142 220 N HA -0.161 4.585 4.740 0.009 0.000 0.186 220 N C 1.928 177.372 175.510 -0.111 0.000 1.023 220 N CA 1.583 54.715 53.050 0.137 0.000 0.852 220 N CB -0.174 38.439 38.487 0.210 0.000 0.998 220 N HN 0.278 nan 8.380 nan 0.000 0.424 221 I N 1.276 121.688 120.570 -0.263 0.000 2.179 221 I HA -0.262 3.914 4.170 0.009 0.000 0.242 221 I C 2.544 178.279 176.117 -0.636 0.000 1.088 221 I CA 0.931 61.947 61.300 -0.474 0.000 1.357 221 I CB -0.405 37.276 38.000 -0.532 0.000 1.051 221 I HN 0.173 nan 8.210 nan 0.000 0.409 222 A N -0.233 122.280 122.820 -0.511 0.000 1.902 222 A HA -0.248 4.077 4.320 0.009 0.000 0.217 222 A C 2.496 179.870 177.584 -0.350 0.000 1.181 222 A CA 2.242 53.981 52.037 -0.497 0.000 0.623 222 A CB -0.868 17.941 19.000 -0.318 0.000 0.818 222 A HN 0.402 nan 8.150 nan 0.000 0.443 223 S N -1.718 113.761 115.700 -0.368 0.000 2.359 223 S HA -0.192 4.284 4.470 0.009 0.000 0.224 223 S C 1.872 176.259 174.600 -0.355 0.000 1.035 223 S CA 1.742 59.735 58.200 -0.344 0.000 1.018 223 S CB -0.502 62.550 63.200 -0.246 0.000 0.876 223 S HN 0.615 nan 8.310 nan 0.000 0.448 224 Y N 1.150 121.218 120.300 -0.386 0.000 2.457 224 Y HA 0.287 4.842 4.550 0.009 0.000 0.292 224 Y C 2.471 178.073 175.900 -0.497 0.000 1.125 224 Y CA 0.509 58.376 58.100 -0.389 0.000 1.254 224 Y CB -0.434 37.789 38.460 -0.395 0.000 1.012 224 Y HN 0.375 nan 8.280 nan 0.000 0.555 225 A N -0.563 121.921 122.820 -0.559 0.000 1.968 225 A HA -0.104 4.222 4.320 0.009 0.000 0.217 225 A C 2.053 179.720 177.584 0.137 0.000 1.169 225 A CA 1.150 52.964 52.037 -0.371 0.000 0.638 225 A CB -0.738 17.812 19.000 -0.750 0.000 0.812 225 A HN 0.397 nan 8.150 nan 0.000 0.446 226 L N -0.687 120.602 121.223 0.111 0.000 2.072 226 L HA -0.032 4.314 4.340 0.009 0.000 0.205 226 L C 2.181 179.055 176.870 0.007 0.000 1.079 226 L CA 1.801 56.696 54.840 0.092 0.000 0.752 226 L CB -0.656 41.315 42.059 -0.148 0.000 0.906 226 L HN 0.327 nan 8.230 nan 0.000 0.436 227 L N -0.769 120.417 121.223 -0.062 0.000 2.042 227 L HA -0.201 4.145 4.340 0.009 0.000 0.210 227 L C 2.269 179.212 176.870 0.122 0.000 1.076 227 L CA 2.515 57.341 54.840 -0.023 0.000 0.749 227 L CB -1.124 40.887 42.059 -0.080 0.000 0.893 227 L HN 0.353 nan 8.230 nan 0.000 0.432 228 T N -1.653 113.027 114.554 0.211 0.000 2.821 228 T HA -0.187 4.169 4.350 0.009 0.000 0.267 228 T C 1.688 176.511 174.700 0.205 0.000 1.046 228 T CA 1.701 63.969 62.100 0.280 0.000 1.139 228 T CB -0.475 68.558 68.868 0.277 0.000 0.871 228 T HN 0.331 nan 8.240 nan 0.000 0.454 229 Y N 1.147 121.514 120.300 0.111 0.000 2.200 229 Y HA -0.014 4.542 4.550 0.009 0.000 0.290 229 Y C 2.526 178.495 175.900 0.115 0.000 1.137 229 Y CA 1.104 59.275 58.100 0.118 0.000 1.163 229 Y CB -0.391 38.135 38.460 0.111 0.000 0.988 229 Y HN 0.145 nan 8.280 nan 0.000 0.518 230 M N -0.821 118.891 119.600 0.186 0.000 2.067 230 M HA -0.247 4.239 4.480 0.009 0.000 0.260 230 M C 2.056 178.509 176.300 0.255 0.000 1.069 230 M CA 1.818 57.169 55.300 0.085 0.000 1.117 230 M CB -0.539 31.935 32.600 -0.210 0.000 1.334 230 M HN 0.224 nan 8.290 nan 0.000 0.407 231 I N -0.003 120.648 120.570 0.134 0.000 2.394 231 I HA -0.204 3.972 4.170 0.009 0.000 0.251 231 I C 2.608 178.769 176.117 0.072 0.000 1.136 231 I CA 0.910 62.246 61.300 0.060 0.000 1.425 231 I CB -0.548 37.375 38.000 -0.127 0.000 1.079 231 I HN 0.251 nan 8.210 nan 0.000 0.425 232 A N 0.031 122.910 122.820 0.099 0.000 1.968 232 A HA -0.260 4.066 4.320 0.009 0.000 0.217 232 A C 2.146 179.795 177.584 0.109 0.000 1.169 232 A CA 1.626 53.703 52.037 0.067 0.000 0.638 232 A CB -0.796 18.213 19.000 0.014 0.000 0.812 232 A HN 0.470 nan 8.150 nan 0.000 0.446 233 H N -0.181 118.953 119.070 0.106 0.000 2.357 233 H HA 0.054 4.615 4.556 0.009 0.000 0.301 233 H C 1.641 177.026 175.328 0.094 0.000 1.082 233 H CA 1.936 58.066 56.048 0.136 0.000 1.342 233 H CB -0.149 29.780 29.762 0.279 0.000 1.389 233 H HN 0.424 nan 8.280 nan 0.000 0.511 234 I N -0.172 120.477 120.570 0.131 0.000 2.500 234 I HA -0.146 4.029 4.170 0.009 0.000 0.252 234 I C 1.885 177.978 176.117 -0.040 0.000 1.142 234 I CA 1.504 62.815 61.300 0.017 0.000 1.451 234 I CB -0.100 37.953 38.000 0.089 0.000 1.093 234 I HN 0.431 nan 8.210 nan 0.000 0.430 235 T N -2.283 112.257 114.554 -0.023 0.000 3.107 235 T HA 0.277 4.632 4.350 0.009 0.000 0.249 235 T C 1.493 176.164 174.700 -0.050 0.000 1.096 235 T CA 0.324 62.399 62.100 -0.042 0.000 1.012 235 T CB 0.311 69.154 68.868 -0.042 0.000 0.977 235 T HN 0.466 nan 8.240 nan 0.000 0.527 236 G N 1.263 110.026 108.800 -0.062 0.000 2.176 236 G HA2 -0.201 3.764 3.960 0.009 0.000 0.252 236 G HA3 -0.201 3.764 3.960 0.009 0.000 0.252 236 G C -0.151 174.726 174.900 -0.037 0.000 1.024 236 G CA 0.382 45.444 45.100 -0.064 0.000 0.755 236 G HN 0.631 nan 8.290 nan 0.000 0.507 237 L N -1.052 120.158 121.223 -0.023 0.000 2.331 237 L HA 0.667 5.013 4.340 0.009 0.000 0.268 237 L C 0.323 177.184 176.870 -0.014 0.000 1.015 237 L CA -1.276 53.554 54.840 -0.016 0.000 0.807 237 L CB 1.204 43.256 42.059 -0.012 0.000 1.293 237 L HN -0.028 nan 8.230 nan 0.000 0.451 238 Q N 0.706 120.495 119.800 -0.019 0.000 2.245 238 Q HA 0.390 4.736 4.340 0.009 0.000 0.256 238 Q C -2.397 173.564 176.000 -0.064 0.000 0.942 238 Q CA -2.052 53.728 55.803 -0.039 0.000 0.896 238 Q CB 1.712 30.439 28.738 -0.019 0.000 1.272 238 Q HN 0.178 nan 8.270 nan 0.000 0.442 239 P HA 0.028 nan 4.420 nan 0.000 0.267 239 P C 0.033 177.300 177.300 -0.055 0.000 1.209 239 P CA 0.336 63.317 63.100 -0.198 0.000 0.763 239 P CB 0.811 32.138 31.700 -0.622 0.000 0.816 240 G N 2.954 111.773 108.800 0.031 0.000 2.992 240 G HA2 0.112 4.077 3.960 0.009 0.000 0.195 240 G HA3 0.112 4.077 3.960 0.009 0.000 0.195 240 G C -0.312 174.652 174.900 0.107 0.000 2.032 240 G CA 0.127 45.272 45.100 0.075 0.000 0.831 240 G HN 0.351 nan 8.290 nan 0.000 0.647 241 D N -0.965 119.515 120.400 0.134 0.000 2.340 241 D HA 0.505 5.150 4.640 0.009 0.000 0.243 241 D C -1.605 174.834 176.300 0.231 0.000 0.988 241 D CA -0.322 53.769 54.000 0.152 0.000 0.959 241 D CB 2.485 43.336 40.800 0.085 0.000 1.226 241 D HN 0.052 nan 8.370 nan 0.000 0.509 242 F N 1.562 121.572 119.950 0.100 0.000 2.500 242 F HA 0.319 4.852 4.527 0.009 0.000 0.349 242 F C -1.266 174.616 175.800 0.137 0.000 1.127 242 F CA -0.799 57.263 58.000 0.104 0.000 0.998 242 F CB 0.849 39.908 39.000 0.098 0.000 1.237 242 F HN -0.054 nan 8.300 nan 0.000 0.439 243 V N 6.459 126.081 119.914 -0.486 0.000 2.368 243 V HA 0.160 4.286 4.120 0.009 0.000 0.266 243 V C 0.020 175.697 176.094 -0.696 0.000 1.045 243 V CA -0.462 61.563 62.300 -0.458 0.000 0.899 243 V CB 0.612 32.280 31.823 -0.259 0.000 1.006 243 V HN 0.733 nan 8.190 nan 0.000 0.470 244 H N 3.835 122.493 119.070 -0.686 0.000 2.640 244 H HA 0.368 4.929 4.556 0.009 0.000 0.297 244 H C -0.566 174.610 175.328 -0.253 0.000 1.073 244 H CA -0.472 55.277 56.048 -0.497 0.000 1.305 244 H CB 0.866 30.526 29.762 -0.171 0.000 1.404 244 H HN 0.643 nan 8.280 nan 0.000 0.459 245 T N 6.670 120.987 114.554 -0.395 0.000 2.794 245 T HA 0.348 4.703 4.350 0.009 0.000 0.280 245 T C 0.018 174.351 174.700 -0.610 0.000 0.987 245 T CA -0.605 61.248 62.100 -0.411 0.000 0.993 245 T CB 1.199 69.934 68.868 -0.222 0.000 0.939 245 T HN 0.444 nan 8.240 nan 0.000 0.449 246 L N 1.728 122.616 121.223 -0.557 0.000 2.342 246 L HA 0.668 5.014 4.340 0.009 0.000 0.271 246 L C 1.227 177.807 176.870 -0.483 0.000 1.008 246 L CA -0.602 53.931 54.840 -0.512 0.000 0.818 246 L CB 1.839 43.687 42.059 -0.351 0.000 1.296 246 L HN 0.832 nan 8.230 nan 0.000 0.427 247 G N -0.119 108.448 108.800 -0.388 0.000 2.549 247 G HA2 -0.054 3.912 3.960 0.009 0.000 0.219 247 G HA3 -0.054 3.912 3.960 0.009 0.000 0.219 247 G C -0.173 174.784 174.900 0.095 0.000 1.677 247 G CA 0.024 45.016 45.100 -0.180 0.000 0.929 247 G HN 0.553 nan 8.290 nan 0.000 0.549 248 D N 1.802 122.361 120.400 0.265 0.000 2.393 248 D HA 0.475 5.121 4.640 0.009 0.000 0.232 248 D C -0.233 176.238 176.300 0.286 0.000 1.192 248 D CA -0.253 53.938 54.000 0.318 0.000 0.882 248 D CB 0.799 41.741 40.800 0.237 0.000 1.038 248 D HN 0.235 nan 8.370 nan 0.000 0.499 249 A N 5.723 128.666 122.820 0.204 0.000 2.294 249 A HA 0.407 4.733 4.320 0.009 0.000 0.316 249 A C -0.110 177.578 177.584 0.173 0.000 1.359 249 A CA -0.604 51.511 52.037 0.131 0.000 0.956 249 A CB 0.222 19.254 19.000 0.053 0.000 1.155 249 A HN 0.706 nan 8.150 nan 0.000 0.544 250 H N 0.612 119.715 119.070 0.054 0.000 2.797 250 H HA 0.785 5.346 4.556 0.009 0.000 0.362 250 H C -1.595 173.749 175.328 0.027 0.000 1.183 250 H CA -1.555 54.493 56.048 -0.000 0.000 1.197 250 H CB 1.472 31.174 29.762 -0.101 0.000 1.835 250 H HN 0.385 nan 8.280 nan 0.000 0.567 251 I N 1.876 122.490 120.570 0.073 0.000 2.512 251 I HA 0.137 4.313 4.170 0.009 0.000 0.287 251 I C -0.954 175.210 176.117 0.079 0.000 1.069 251 I CA -0.809 60.557 61.300 0.110 0.000 1.056 251 I CB 1.623 39.679 38.000 0.093 0.000 1.229 251 I HN 0.419 nan 8.210 nan 0.000 0.429 252 Y N 5.282 125.673 120.300 0.152 0.000 2.497 252 Y HA 0.096 4.652 4.550 0.009 0.000 0.334 252 Y C 1.373 177.251 175.900 -0.037 0.000 1.199 252 Y CA 0.043 58.157 58.100 0.025 0.000 1.425 252 Y CB 0.661 39.050 38.460 -0.119 0.000 1.291 252 Y HN 0.510 nan 8.280 nan 0.000 0.562 253 L N 1.929 123.192 121.223 0.067 0.000 2.127 253 L HA -0.272 4.073 4.340 0.009 0.000 0.211 253 L C 1.964 178.843 176.870 0.014 0.000 1.089 253 L CA 1.526 56.386 54.840 0.033 0.000 0.757 253 L CB -0.324 41.747 42.059 0.019 0.000 0.899 253 L HN 0.768 nan 8.230 nan 0.000 0.434 254 N N -1.010 117.657 118.700 -0.055 0.000 2.521 254 N HA -0.166 4.579 4.740 0.009 0.000 0.188 254 N C 0.905 176.422 175.510 0.011 0.000 1.146 254 N CA 0.694 53.703 53.050 -0.067 0.000 0.893 254 N CB -0.214 38.203 38.487 -0.118 0.000 0.975 254 N HN 0.576 nan 8.380 nan 0.000 0.451 255 H N -0.570 118.557 119.070 0.096 0.000 2.755 255 H HA 0.308 4.870 4.556 0.009 0.000 0.273 255 H C 1.453 176.820 175.328 0.064 0.000 1.055 255 H CA -0.730 55.367 56.048 0.083 0.000 1.191 255 H CB 0.690 30.521 29.762 0.115 0.000 1.536 255 H HN 0.045 nan 8.280 nan 0.000 0.529 256 I N 1.148 121.809 120.570 0.151 0.000 2.163 256 I HA -0.221 3.955 4.170 0.009 0.000 0.243 256 I C 2.080 178.239 176.117 0.069 0.000 1.085 256 I CA 1.385 62.739 61.300 0.089 0.000 1.347 256 I CB -0.441 37.589 38.000 0.051 0.000 1.044 256 I HN 0.376 nan 8.210 nan 0.000 0.408 257 E N 0.445 120.686 120.200 0.068 0.000 2.047 257 E HA -0.146 4.209 4.350 0.009 0.000 0.191 257 E C 0.015 176.645 176.600 0.049 0.000 0.987 257 E CA 1.268 57.698 56.400 0.049 0.000 0.799 257 E CB -1.649 28.076 29.700 0.043 0.000 0.752 257 E HN 0.365 nan 8.360 nan 0.000 0.449 258 P HA -0.101 nan 4.420 nan 0.000 0.215 258 P C 1.640 178.963 177.300 0.039 0.000 1.153 258 P CA 0.979 64.107 63.100 0.048 0.000 0.853 258 P CB -0.066 31.664 31.700 0.051 0.000 0.788 259 L N -0.941 120.314 121.223 0.055 0.000 2.201 259 L HA -0.148 4.197 4.340 0.009 0.000 0.212 259 L C 2.355 179.239 176.870 0.023 0.000 1.105 259 L CA 1.300 56.167 54.840 0.046 0.000 0.775 259 L CB -0.567 41.528 42.059 0.060 0.000 0.913 259 L HN -0.051 nan 8.230 nan 0.000 0.440 260 K N 0.200 120.613 120.400 0.022 0.000 2.097 260 K HA -0.090 4.235 4.320 0.009 0.000 0.205 260 K C 2.028 178.629 176.600 0.001 0.000 1.050 260 K CA 1.270 57.562 56.287 0.008 0.000 0.938 260 K CB -0.084 32.422 32.500 0.010 0.000 0.718 260 K HN 0.345 nan 8.250 nan 0.000 0.442 261 I N 0.655 121.228 120.570 0.005 0.000 2.439 261 I HA -0.236 3.940 4.170 0.009 0.000 0.251 261 I C 2.680 178.786 176.117 -0.019 0.000 1.139 261 I CA 0.922 62.221 61.300 -0.003 0.000 1.438 261 I CB -0.157 37.846 38.000 0.005 0.000 1.085 261 I HN 0.234 nan 8.210 nan 0.000 0.427 262 Q N 1.184 120.977 119.800 -0.010 0.000 2.172 262 Q HA -0.136 4.210 4.340 0.009 0.000 0.200 262 Q C 2.317 178.296 176.000 -0.034 0.000 0.964 262 Q CA 1.122 56.912 55.803 -0.022 0.000 0.855 262 Q CB 0.110 28.864 28.738 0.027 0.000 0.918 262 Q HN 0.516 nan 8.270 nan 0.000 0.444 263 L N 0.549 121.760 121.223 -0.021 0.000 2.275 263 L HA -0.178 4.168 4.340 0.009 0.000 0.215 263 L C 2.338 179.185 176.870 -0.040 0.000 1.119 263 L CA 0.759 55.582 54.840 -0.027 0.000 0.790 263 L CB -0.228 41.816 42.059 -0.025 0.000 0.919 263 L HN 0.283 nan 8.230 nan 0.000 0.443 264 Q N -0.036 119.739 119.800 -0.043 0.000 2.311 264 Q HA -0.027 4.319 4.340 0.009 0.000 0.203 264 Q C 0.721 176.681 176.000 -0.067 0.000 0.954 264 Q CA 0.376 56.154 55.803 -0.042 0.000 0.885 264 Q CB 0.009 28.730 28.738 -0.029 0.000 0.963 264 Q HN 0.397 nan 8.270 nan 0.000 0.471 265 R N 1.654 122.082 120.500 -0.119 0.000 2.590 265 R HA 0.044 4.389 4.340 0.009 0.000 0.274 265 R C 0.264 176.451 176.300 -0.189 0.000 1.061 265 R CA 0.157 56.121 56.100 -0.226 0.000 1.081 265 R CB 0.484 30.492 30.300 -0.487 0.000 0.984 265 R HN 0.018 nan 8.270 nan 0.000 0.448 266 E N 4.272 124.397 120.200 -0.125 0.000 2.167 266 E HA 0.178 4.533 4.350 0.009 0.000 0.284 266 E C -2.226 174.350 176.600 -0.040 0.000 1.016 266 E CA -2.031 54.335 56.400 -0.056 0.000 0.817 266 E CB 1.122 30.830 29.700 0.014 0.000 1.080 266 E HN 0.296 nan 8.360 nan 0.000 0.397 267 P HA 0.053 nan 4.420 nan 0.000 0.268 267 P C -0.589 176.611 177.300 -0.168 0.000 1.204 267 P CA 0.188 63.121 63.100 -0.278 0.000 0.768 267 P CB 0.504 31.751 31.700 -0.755 0.000 0.842 268 R N 4.079 124.570 120.500 -0.015 0.000 2.532 268 R HA 0.399 4.744 4.340 0.009 0.000 0.272 268 R C -2.381 174.016 176.300 0.160 0.000 1.032 268 R CA -2.119 54.020 56.100 0.065 0.000 1.089 268 R CB -0.351 29.989 30.300 0.066 0.000 1.098 268 R HN 0.306 nan 8.270 nan 0.000 0.526 269 P HA -0.064 nan 4.420 nan 0.000 0.261 269 P C -0.438 177.005 177.300 0.238 0.000 1.183 269 P CA 0.315 63.524 63.100 0.181 0.000 0.761 269 P CB 0.129 31.895 31.700 0.110 0.000 0.785 270 F N 5.533 125.580 119.950 0.162 0.000 2.629 270 F HA 0.034 4.567 4.527 0.010 0.000 0.369 270 F C -0.978 174.874 175.800 0.085 0.000 1.125 270 F CA -1.585 56.487 58.000 0.119 0.000 1.330 270 F CB -0.925 38.090 39.000 0.025 0.000 1.071 270 F HN 0.333 nan 8.300 nan 0.000 0.595 271 P HA 0.144 nan 4.420 nan 0.000 0.286 271 P C -1.286 176.048 177.300 0.057 0.000 1.293 271 P CA -0.399 62.774 63.100 0.121 0.000 0.770 271 P CB 0.928 32.636 31.700 0.014 0.000 1.206 272 K N -0.309 120.073 120.400 -0.030 0.000 2.397 272 K HA 0.489 4.814 4.320 0.009 0.000 0.253 272 K C -0.805 175.678 176.600 -0.196 0.000 0.932 272 K CA -0.926 55.335 56.287 -0.042 0.000 0.795 272 K CB 1.683 34.187 32.500 0.006 0.000 1.159 272 K HN 0.244 nan 8.250 nan 0.000 0.424 273 L N 2.637 123.689 121.223 -0.284 0.000 2.307 273 L HA 0.458 4.804 4.340 0.009 0.000 0.282 273 L C -0.710 176.049 176.870 -0.185 0.000 1.051 273 L CA -0.015 54.543 54.840 -0.469 0.000 0.804 273 L CB 1.019 42.478 42.059 -0.999 0.000 1.197 273 L HN 0.613 nan 8.230 nan 0.000 0.431 274 R N 4.943 125.361 120.500 -0.137 0.000 2.532 274 R HA 0.577 4.922 4.340 0.009 0.000 0.297 274 R C -1.530 174.723 176.300 -0.078 0.000 0.984 274 R CA -0.619 55.451 56.100 -0.050 0.000 0.884 274 R CB 1.146 31.420 30.300 -0.043 0.000 1.182 274 R HN 0.735 nan 8.270 nan 0.000 0.442 275 I N 6.416 126.929 120.570 -0.095 0.000 2.304 275 I HA 0.113 4.289 4.170 0.009 0.000 0.291 275 I C 1.210 177.229 176.117 -0.163 0.000 1.018 275 I CA -0.303 60.844 61.300 -0.255 0.000 1.260 275 I CB 1.498 39.235 38.000 -0.438 0.000 1.390 275 I HN 0.612 nan 8.210 nan 0.000 0.475 276 L N 6.201 127.323 121.223 -0.169 0.000 2.465 276 L HA 0.043 4.388 4.340 0.009 0.000 0.224 276 L C 0.869 177.703 176.870 -0.060 0.000 1.145 276 L CA 0.711 55.496 54.840 -0.091 0.000 0.834 276 L CB -0.764 41.245 42.059 -0.084 0.000 0.944 276 L HN 0.681 nan 8.230 nan 0.000 0.451 277 R N -0.860 119.598 120.500 -0.069 0.000 2.707 277 R HA 0.406 4.751 4.340 0.009 0.000 0.272 277 R C -0.970 175.377 176.300 0.078 0.000 1.011 277 R CA -0.969 55.121 56.100 -0.016 0.000 0.893 277 R CB 1.377 31.647 30.300 -0.050 0.000 1.233 277 R HN -0.247 nan 8.270 nan 0.000 0.464 278 K N 2.178 122.626 120.400 0.080 0.000 2.310 278 K HA 0.199 4.525 4.320 0.009 0.000 0.290 278 K C -0.263 176.335 176.600 -0.003 0.000 1.077 278 K CA -0.530 55.815 56.287 0.096 0.000 0.922 278 K CB 0.960 33.448 32.500 -0.020 0.000 1.057 278 K HN 0.524 nan 8.250 nan 0.000 0.479 279 V N 1.782 121.686 119.914 -0.017 0.000 2.547 279 V HA 0.352 4.478 4.120 0.009 0.000 0.299 279 V C 0.641 176.622 176.094 -0.189 0.000 1.040 279 V CA -0.431 61.742 62.300 -0.213 0.000 0.913 279 V CB 1.856 33.330 31.823 -0.582 0.000 0.992 279 V HN 0.769 nan 8.190 nan 0.000 0.449 280 E N 2.668 122.771 120.200 -0.161 0.000 2.042 280 E HA 0.068 4.424 4.350 0.009 0.000 0.189 280 E C 1.095 177.634 176.600 -0.102 0.000 0.974 280 E CA 1.552 57.883 56.400 -0.115 0.000 0.806 280 E CB -0.180 29.470 29.700 -0.084 0.000 0.769 280 E HN 0.980 nan 8.360 nan 0.000 0.451 281 T N -1.344 113.144 114.554 -0.110 0.000 2.952 281 T HA 0.372 4.727 4.350 0.009 0.000 0.286 281 T C 1.118 175.787 174.700 -0.053 0.000 1.024 281 T CA -0.739 61.325 62.100 -0.059 0.000 1.029 281 T CB 1.687 70.537 68.868 -0.029 0.000 1.094 281 T HN -0.100 nan 8.240 nan 0.000 0.515 282 I N 0.518 121.130 120.570 0.069 0.000 2.614 282 I HA 0.012 4.187 4.170 0.009 0.000 0.258 282 I C 1.261 177.530 176.117 0.254 0.000 1.189 282 I CA 1.405 62.851 61.300 0.243 0.000 1.462 282 I CB -0.480 37.637 38.000 0.195 0.000 1.092 282 I HN 0.737 nan 8.210 nan 0.000 0.442 283 D N -0.262 120.212 120.400 0.124 0.000 2.277 283 D HA -0.140 4.506 4.640 0.009 0.000 0.208 283 D C 1.516 177.870 176.300 0.091 0.000 0.962 283 D CA 0.767 54.836 54.000 0.116 0.000 0.865 283 D CB -0.103 40.742 40.800 0.074 0.000 0.939 283 D HN 0.294 nan 8.370 nan 0.000 0.510 284 D N -0.858 119.548 120.400 0.009 0.000 2.363 284 D HA -0.036 4.609 4.640 0.009 0.000 0.226 284 D C -0.278 175.993 176.300 -0.047 0.000 1.020 284 D CA -0.040 53.929 54.000 -0.051 0.000 0.892 284 D CB 0.002 40.723 40.800 -0.132 0.000 0.900 284 D HN 0.001 nan 8.370 nan 0.000 0.531 285 F N 1.102 121.092 119.950 0.066 0.000 2.518 285 F HA 0.263 4.796 4.527 0.009 0.000 0.359 285 F C 0.971 176.831 175.800 0.100 0.000 1.118 285 F CA 0.302 58.355 58.000 0.089 0.000 1.287 285 F CB 0.660 39.780 39.000 0.200 0.000 1.132 285 F HN -0.358 nan 8.300 nan 0.000 0.587 286 K N 0.991 121.585 120.400 0.324 0.000 2.480 286 K HA 0.439 4.765 4.320 0.009 0.000 0.258 286 K C 0.348 177.102 176.600 0.257 0.000 0.990 286 K CA -0.884 55.528 56.287 0.208 0.000 0.857 286 K CB 2.132 34.691 32.500 0.098 0.000 1.384 286 K HN 0.226 nan 8.250 nan 0.000 0.446 287 V N 1.368 121.388 119.914 0.177 0.000 2.392 287 V HA -0.251 3.874 4.120 0.009 0.000 0.249 287 V C 1.263 177.467 176.094 0.183 0.000 1.059 287 V CA 1.938 64.344 62.300 0.177 0.000 1.051 287 V CB -0.584 31.272 31.823 0.054 0.000 0.658 287 V HN 0.707 nan 8.190 nan 0.000 0.455 288 E N 0.142 120.397 120.200 0.092 0.000 2.268 288 E HA -0.166 4.190 4.350 0.009 0.000 0.195 288 E C 1.721 178.308 176.600 -0.023 0.000 0.995 288 E CA 1.064 57.489 56.400 0.041 0.000 0.836 288 E CB -0.353 29.357 29.700 0.016 0.000 0.763 288 E HN 0.610 nan 8.360 nan 0.000 0.491 289 D N -0.263 120.070 120.400 -0.111 0.000 2.312 289 D HA -0.064 4.582 4.640 0.009 0.000 0.211 289 D C -0.199 175.752 176.300 -0.581 0.000 0.964 289 D CA 0.658 54.436 54.000 -0.370 0.000 0.877 289 D CB -0.002 40.499 40.800 -0.499 0.000 0.924 289 D HN 0.157 nan 8.370 nan 0.000 0.515 290 F N 0.602 120.559 119.950 0.012 0.000 2.421 290 F HA 0.370 4.903 4.527 0.009 0.000 0.337 290 F C 0.591 176.384 175.800 -0.012 0.000 1.105 290 F CA -0.849 57.145 58.000 -0.009 0.000 1.049 290 F CB 1.488 40.514 39.000 0.043 0.000 1.139 290 F HN -0.375 nan 8.300 nan 0.000 0.479 291 Q N 3.816 123.649 119.800 0.055 0.000 2.275 291 Q HA 0.415 4.761 4.340 0.009 0.000 0.266 291 Q C -1.700 174.181 176.000 -0.199 0.000 1.002 291 Q CA -0.604 55.171 55.803 -0.047 0.000 0.761 291 Q CB 1.686 30.394 28.738 -0.051 0.000 1.255 291 Q HN 0.544 nan 8.270 nan 0.000 0.446 292 I N 3.164 123.542 120.570 -0.319 0.000 2.365 292 I HA 0.304 4.479 4.170 0.009 0.000 0.291 292 I C -0.138 175.835 176.117 -0.241 0.000 1.004 292 I CA -0.032 60.981 61.300 -0.479 0.000 1.311 292 I CB 1.499 39.007 38.000 -0.821 0.000 1.401 292 I HN 0.749 nan 8.210 nan 0.000 0.491 293 E N 3.697 123.790 120.200 -0.179 0.000 2.191 293 E HA 0.515 4.870 4.350 0.009 0.000 0.263 293 E C 0.295 176.883 176.600 -0.021 0.000 0.881 293 E CA -0.398 55.956 56.400 -0.076 0.000 0.757 293 E CB 1.325 30.991 29.700 -0.055 0.000 1.147 293 E HN 0.825 nan 8.360 nan 0.000 0.414 294 G N 3.772 112.581 108.800 0.015 0.000 2.212 294 G HA2 -0.296 3.669 3.960 0.009 0.000 0.255 294 G HA3 -0.296 3.669 3.960 0.009 0.000 0.255 294 G C -0.872 174.105 174.900 0.129 0.000 1.062 294 G CA 0.212 45.345 45.100 0.054 0.000 0.815 294 G HN 0.470 nan 8.290 nan 0.000 0.497 295 Y N 1.253 121.527 120.300 -0.044 0.000 2.535 295 Y HA 0.577 5.133 4.550 0.010 0.000 0.349 295 Y C -0.002 175.895 175.900 -0.005 0.000 0.992 295 Y CA -2.222 55.863 58.100 -0.024 0.000 1.248 295 Y CB 0.393 38.802 38.460 -0.084 0.000 1.124 295 Y HN 0.148 nan 8.280 nan 0.000 0.520 296 N N 8.469 127.079 118.700 -0.150 0.000 2.936 296 N HA 0.283 5.029 4.740 0.009 0.000 0.243 296 N C -2.928 172.397 175.510 -0.307 0.000 1.149 296 N CA -1.479 51.434 53.050 -0.229 0.000 0.914 296 N CB 0.940 39.362 38.487 -0.109 0.000 1.179 296 N HN 0.366 nan 8.380 nan 0.000 0.502 297 P HA 0.100 nan 4.420 nan 0.000 0.281 297 P C -0.252 176.962 177.300 -0.143 0.000 1.249 297 P CA -0.134 62.780 63.100 -0.310 0.000 0.810 297 P CB 1.184 32.605 31.700 -0.464 0.000 1.008 298 H N 1.084 120.103 119.070 -0.085 0.000 2.730 298 H HA 0.148 4.709 4.556 0.009 0.000 0.376 298 H C -1.569 173.734 175.328 -0.043 0.000 1.299 298 H CA -0.548 55.469 56.048 -0.050 0.000 1.447 298 H CB -0.303 29.445 29.762 -0.023 0.000 1.493 298 H HN 0.360 nan 8.280 nan 0.000 0.619 299 P HA -0.040 nan 4.420 nan 0.000 0.285 299 P C -0.265 177.064 177.300 0.048 0.000 1.282 299 P CA -0.128 62.995 63.100 0.040 0.000 0.778 299 P CB 0.191 31.910 31.700 0.032 0.000 1.222 300 T N -1.995 112.575 114.554 0.026 0.000 2.910 300 T HA 0.619 4.975 4.350 0.009 0.000 0.293 300 T C 0.088 174.798 174.700 0.018 0.000 1.015 300 T CA -0.338 61.774 62.100 0.019 0.000 1.094 300 T CB -0.128 68.743 68.868 0.005 0.000 0.968 300 T HN 0.150 nan 8.240 nan 0.000 0.521 301 I N 0.000 120.577 120.570 0.012 0.000 2.984 301 I HA 0.000 4.176 4.170 0.009 0.000 0.288 301 I CA 0.000 61.306 61.300 0.011 0.000 1.566 301 I CB 0.000 38.008 38.000 0.013 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494