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 2bs9_1_G DATA FIRST_RESID 2 DATA SEQUENCE GVVNVPSNGR EKFKKNWKFC VGTGRLGLAL QKEYLDHLKL VQEKIGFRYI DATA SEQUENCE RGHGLLSDDV GIYREVEIDG EMKPFYNFTY IDRIVDSYLA LNIRPFIEFG DATA SEQUENCE FMPKALASGD QTVFYWKGNV TPPKDYNKWR DLIVAVVSHF IERYGIEEVR DATA SEQUENCE TWLFEVWNEP NLVNFWKDAN KQEYFKLYEV TARAVKSVDP HLQVGGPAIC DATA SEQUENCE GGSDEWITDF LHFCAERRVP VDFVSRHAYT SKAPHKKTFE YYYQELEPPE DATA SEQUENCE DMLEQFKTVR ALIRQSPFPH LPLHITEYNT SYSPINPVHD TALNAAYIAR DATA SEQUENCE ILSEGGDYVD SFSYWTFSDV FEEMDVPKAL FHGGFGLVAL HSIPKPTFHA DATA SEQUENCE FTFFNALGDE LLYRDGEMIV TRRKDGSIAA VLWNLVMEKG EGLTKEVQLV DATA SEQUENCE IPVSESAVFI KRQIVNEQYG NAWRVWKQMG RPRFPSRQAV ETLRQVAQPH DATA SEQUENCE VMTEQRRATD GVIHLSIVLS KNEVTLIEIE QVRDETSTYV GLDDGEITSY DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 2 G C 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 3 V N 0.097 119.977 119.914 -0.056 0.000 2.483 3 V HA 0.638 4.764 4.120 0.008 0.000 0.295 3 V C -0.152 175.876 176.094 -0.110 0.000 1.035 3 V CA -0.640 61.615 62.300 -0.074 0.000 0.896 3 V CB 1.404 33.181 31.823 -0.078 0.000 0.986 3 V HN 0.593 nan 8.190 nan 0.000 0.447 4 V N 4.451 124.269 119.914 -0.160 0.000 2.409 4 V HA 0.413 4.538 4.120 0.008 0.000 0.291 4 V C -0.093 175.833 176.094 -0.279 0.000 1.020 4 V CA -0.745 61.376 62.300 -0.298 0.000 0.848 4 V CB 1.750 33.299 31.823 -0.456 0.000 0.990 4 V HN 0.840 nan 8.190 nan 0.000 0.430 5 N N 3.756 122.297 118.700 -0.264 0.000 2.527 5 N HA 0.277 5.022 4.740 0.008 0.000 0.236 5 N C -0.482 174.898 175.510 -0.217 0.000 0.999 5 N CA -0.189 52.749 53.050 -0.187 0.000 0.935 5 N CB 1.958 40.377 38.487 -0.114 0.000 1.132 5 N HN 0.415 nan 8.380 nan 0.000 0.511 6 V N 4.465 124.255 119.914 -0.206 0.000 2.446 6 V HA 0.133 4.258 4.120 0.008 0.000 0.276 6 V C -1.781 174.272 176.094 -0.068 0.000 1.030 6 V CA -1.261 60.944 62.300 -0.159 0.000 1.033 6 V CB 0.339 32.087 31.823 -0.126 0.000 0.993 6 V HN 0.412 nan 8.190 nan 0.000 0.477 7 P HA 0.092 nan 4.420 nan 0.000 0.267 7 P C 0.876 178.177 177.300 0.001 0.000 1.200 7 P CA 0.253 63.353 63.100 0.000 0.000 0.772 7 P CB 0.568 32.287 31.700 0.031 0.000 0.855 8 S N 0.567 116.266 115.700 -0.001 0.000 2.399 8 S HA -0.052 4.423 4.470 0.008 0.000 0.231 8 S C 0.780 175.387 174.600 0.011 0.000 1.022 8 S CA 1.171 59.371 58.200 0.001 0.000 0.983 8 S CB -0.374 62.826 63.200 -0.000 0.000 0.803 8 S HN 0.542 nan 8.310 nan 0.000 0.480 9 N N -0.520 118.190 118.700 0.017 0.000 2.262 9 N HA 0.536 5.282 4.740 0.008 0.000 0.295 9 N C -0.749 174.781 175.510 0.033 0.000 1.161 9 N CA -0.266 52.798 53.050 0.024 0.000 0.767 9 N CB 2.215 40.714 38.487 0.021 0.000 1.499 9 N HN 0.232 nan 8.380 nan 0.000 0.476 10 G N 0.172 108.995 108.800 0.038 0.000 2.643 10 G HA2 0.315 4.281 3.960 0.008 0.000 0.305 10 G HA3 0.315 4.281 3.960 0.008 0.000 0.305 10 G C 0.559 175.485 174.900 0.044 0.000 1.387 10 G CA -0.284 44.843 45.100 0.046 0.000 0.982 10 G HN 0.463 nan 8.290 nan 0.000 0.501 11 R N 0.834 121.360 120.500 0.042 0.000 2.075 11 R HA 0.055 4.400 4.340 0.008 0.000 0.226 11 R C 0.763 177.090 176.300 0.045 0.000 1.114 11 R CA 1.146 57.270 56.100 0.039 0.000 0.972 11 R CB -0.034 30.286 30.300 0.034 0.000 0.869 11 R HN 0.474 nan 8.270 nan 0.000 0.437 12 E N 1.197 121.428 120.200 0.052 0.000 2.318 12 E HA 0.199 4.554 4.350 0.008 0.000 0.265 12 E C -0.615 176.036 176.600 0.085 0.000 1.069 12 E CA -0.440 55.996 56.400 0.061 0.000 0.893 12 E CB 0.863 30.599 29.700 0.059 0.000 1.076 12 E HN 0.058 nan 8.360 nan 0.000 0.414 13 K N 1.342 121.798 120.400 0.094 0.000 2.206 13 K HA 0.291 4.616 4.320 0.008 0.000 0.264 13 K C -0.338 176.374 176.600 0.187 0.000 0.967 13 K CA -0.847 55.515 56.287 0.125 0.000 0.844 13 K CB 1.096 33.649 32.500 0.088 0.000 1.099 13 K HN 0.362 nan 8.250 nan 0.000 0.441 14 F N 3.734 123.735 119.950 0.084 0.000 2.502 14 F HA 0.103 4.635 4.527 0.008 0.000 0.371 14 F C 0.438 176.339 175.800 0.168 0.000 1.083 14 F CA -0.079 57.994 58.000 0.121 0.000 1.174 14 F CB 0.390 39.468 39.000 0.129 0.000 1.096 14 F HN 0.271 nan 8.300 nan 0.000 0.545 15 K N 5.781 125.957 120.400 -0.373 0.000 2.126 15 K HA 0.174 4.499 4.320 0.008 0.000 0.257 15 K C 0.840 177.245 176.600 -0.325 0.000 1.007 15 K CA -0.735 55.400 56.287 -0.252 0.000 0.928 15 K CB 0.940 33.359 32.500 -0.134 0.000 1.013 15 K HN 0.571 nan 8.250 nan 0.000 0.473 16 K N 1.576 121.904 120.400 -0.120 0.000 2.487 16 K HA -0.025 4.300 4.320 0.008 0.000 0.192 16 K C 0.708 177.161 176.600 -0.246 0.000 1.027 16 K CA 0.213 56.407 56.287 -0.155 0.000 1.054 16 K CB -0.021 32.418 32.500 -0.100 0.000 0.824 16 K HN 0.444 nan 8.250 nan 0.000 0.510 17 N N 1.482 120.137 118.700 -0.074 0.000 2.184 17 N HA -0.214 4.531 4.740 0.008 0.000 0.190 17 N C 1.453 176.920 175.510 -0.071 0.000 1.011 17 N CA 1.272 54.331 53.050 0.014 0.000 0.867 17 N CB -0.356 38.214 38.487 0.140 0.000 0.993 17 N HN 0.536 nan 8.380 nan 0.000 0.433 18 W N 1.941 123.147 121.300 -0.156 0.000 2.468 18 W HA -0.050 4.616 4.660 0.009 0.000 0.262 18 W C 0.206 176.612 176.519 -0.188 0.000 1.241 18 W CA 0.617 57.664 57.345 -0.498 0.000 1.232 18 W CB -0.476 28.867 29.460 -0.195 0.000 1.124 18 W HN 0.212 nan 8.180 nan 0.000 0.597 19 K N -1.038 118.886 120.400 -0.794 0.000 2.792 19 K HA 0.166 4.491 4.320 0.008 0.000 0.207 19 K C 0.787 177.338 176.600 -0.083 0.000 1.103 19 K CA -0.590 55.449 56.287 -0.414 0.000 1.048 19 K CB -0.938 30.818 32.500 -1.239 0.000 0.777 19 K HN -0.113 nan 8.250 nan 0.000 0.468 20 F N 1.050 120.913 119.950 -0.146 0.000 2.113 20 F HA 0.006 4.538 4.527 0.010 0.000 0.297 20 F C 0.529 176.391 175.800 0.105 0.000 1.103 20 F CA 0.532 58.531 58.000 -0.002 0.000 1.248 20 F CB 0.346 39.346 39.000 0.000 0.000 0.999 20 F HN 0.327 nan 8.300 nan 0.000 0.475 21 C N 0.114 119.514 119.300 0.167 0.000 2.985 21 C HA 0.733 5.198 4.460 0.008 0.000 0.314 21 C C -0.973 173.811 174.990 -0.344 0.000 1.215 21 C CA -0.876 58.115 59.018 -0.046 0.000 1.414 21 C CB 0.801 28.579 27.740 0.062 0.000 1.842 21 C HN 0.074 nan 8.230 nan 0.000 0.477 22 V N 3.716 123.254 119.914 -0.626 0.000 3.007 22 V HA 0.931 5.056 4.120 0.008 0.000 0.311 22 V C 0.290 176.118 176.094 -0.444 0.000 1.120 22 V CA 0.570 62.401 62.300 -0.782 0.000 0.980 22 V CB 2.148 32.995 31.823 -1.627 0.000 1.033 22 V HN 1.268 nan 8.190 nan 0.000 0.429 23 G N 1.650 110.272 108.800 -0.296 0.000 2.477 23 G HA2 0.622 4.587 3.960 0.008 0.000 0.304 23 G HA3 0.622 4.587 3.960 0.008 0.000 0.304 23 G C -0.487 174.249 174.900 -0.272 0.000 1.175 23 G CA 0.092 45.074 45.100 -0.197 0.000 0.907 23 G HN 1.060 nan 8.290 nan 0.000 0.509 24 T N -1.506 112.853 114.554 -0.325 0.000 2.883 24 T HA 0.634 4.989 4.350 0.008 0.000 0.301 24 T C 0.672 175.206 174.700 -0.276 0.000 1.158 24 T CA 0.335 62.353 62.100 -0.136 0.000 1.007 24 T CB 1.142 70.125 68.868 0.192 0.000 1.186 24 T HN 0.978 nan 8.240 nan 0.000 0.499 25 G N 1.688 110.485 108.800 -0.005 0.000 2.716 25 G HA2 0.394 4.359 3.960 0.008 0.000 0.251 25 G HA3 0.394 4.359 3.960 0.008 0.000 0.251 25 G C 0.139 175.017 174.900 -0.037 0.000 1.224 25 G CA -0.621 44.456 45.100 -0.038 0.000 0.891 25 G HN 1.073 nan 8.290 nan 0.000 0.561 26 R N -0.215 120.165 120.500 -0.200 0.000 2.758 26 R HA 0.048 4.393 4.340 0.008 0.000 0.263 26 R C 1.009 177.207 176.300 -0.169 0.000 1.010 26 R CA -0.404 55.571 56.100 -0.208 0.000 1.114 26 R CB 0.329 30.222 30.300 -0.679 0.000 0.985 26 R HN 0.356 nan 8.270 nan 0.000 0.439 27 L N 2.188 123.346 121.223 -0.108 0.000 2.191 27 L HA -0.105 4.240 4.340 0.008 0.000 0.212 27 L C 2.386 179.109 176.870 -0.246 0.000 1.103 27 L CA 1.749 56.522 54.840 -0.113 0.000 0.769 27 L CB -0.966 41.075 42.059 -0.030 0.000 0.908 27 L HN 1.077 nan 8.230 nan 0.000 0.438 28 G N 0.224 108.871 108.800 -0.255 0.000 2.448 28 G HA2 -0.172 3.793 3.960 0.008 0.000 0.219 28 G HA3 -0.172 3.793 3.960 0.008 0.000 0.219 28 G C 1.640 176.330 174.900 -0.350 0.000 1.127 28 G CA 0.194 45.123 45.100 -0.285 0.000 0.766 28 G HN 0.280 nan 8.290 nan 0.000 0.552 29 L N 0.598 121.612 121.223 -0.349 0.000 2.376 29 L HA 0.071 4.416 4.340 0.008 0.000 0.219 29 L C 3.106 179.636 176.870 -0.566 0.000 1.133 29 L CA 0.473 55.128 54.840 -0.309 0.000 0.816 29 L CB -0.189 41.781 42.059 -0.148 0.000 0.933 29 L HN 0.284 nan 8.230 nan 0.000 0.449 30 A N 0.050 122.297 122.820 -0.956 0.000 2.225 30 A HA -0.079 4.246 4.320 0.008 0.000 0.215 30 A C 2.103 179.262 177.584 -0.709 0.000 1.164 30 A CA 0.935 52.070 52.037 -1.504 0.000 0.710 30 A CB -0.495 17.835 19.000 -1.116 0.000 0.780 30 A HN 0.434 nan 8.150 nan 0.000 0.473 31 L N -0.833 120.092 121.223 -0.496 0.000 2.418 31 L HA -0.027 4.318 4.340 0.008 0.000 0.218 31 L C 0.914 177.648 176.870 -0.226 0.000 1.125 31 L CA 0.118 54.745 54.840 -0.354 0.000 0.835 31 L CB -0.288 41.507 42.059 -0.439 0.000 0.953 31 L HN 0.451 nan 8.230 nan 0.000 0.454 32 Q N 0.573 120.258 119.800 -0.192 0.000 2.352 32 Q HA -0.007 4.338 4.340 0.008 0.000 0.260 32 Q C 0.887 176.890 176.000 0.005 0.000 0.976 32 Q CA -0.074 55.683 55.803 -0.077 0.000 0.881 32 Q CB 1.413 30.125 28.738 -0.043 0.000 1.235 32 Q HN 0.069 nan 8.270 nan 0.000 0.419 33 K N 2.234 122.639 120.400 0.008 0.000 2.032 33 K HA -0.259 4.066 4.320 0.008 0.000 0.209 33 K C 1.553 178.206 176.600 0.089 0.000 1.048 33 K CA 1.749 58.061 56.287 0.042 0.000 0.927 33 K CB 0.171 32.684 32.500 0.023 0.000 0.712 33 K HN 0.557 nan 8.250 nan 0.000 0.441 34 E N 0.137 120.374 120.200 0.061 0.000 2.086 34 E HA -0.244 4.111 4.350 0.008 0.000 0.200 34 E C 1.831 178.514 176.600 0.138 0.000 1.012 34 E CA 1.702 58.145 56.400 0.072 0.000 0.812 34 E CB -0.524 29.138 29.700 -0.063 0.000 0.743 34 E HN 0.439 nan 8.360 nan 0.000 0.453 35 Y N 0.199 120.476 120.300 -0.039 0.000 2.128 35 Y HA -0.205 4.350 4.550 0.009 0.000 0.284 35 Y C 1.932 177.957 175.900 0.207 0.000 1.154 35 Y CA 1.911 60.026 58.100 0.025 0.000 1.149 35 Y CB -0.064 38.410 38.460 0.023 0.000 0.976 35 Y HN 0.054 nan 8.280 nan 0.000 0.505 36 L N -0.372 121.109 121.223 0.429 0.000 2.156 36 L HA -0.163 4.182 4.340 0.008 0.000 0.208 36 L C 1.878 178.877 176.870 0.215 0.000 1.095 36 L CA 0.960 55.989 54.840 0.315 0.000 0.770 36 L CB -0.556 41.621 42.059 0.196 0.000 0.914 36 L HN 0.187 nan 8.230 nan 0.000 0.439 37 D N -0.586 119.934 120.400 0.199 0.000 2.123 37 D HA -0.191 4.454 4.640 0.008 0.000 0.196 37 D C 2.123 178.479 176.300 0.094 0.000 0.992 37 D CA 1.306 55.380 54.000 0.123 0.000 0.833 37 D CB -0.195 40.662 40.800 0.095 0.000 0.954 37 D HN 0.430 nan 8.370 nan 0.000 0.455 38 H N -0.156 118.946 119.070 0.054 0.000 2.363 38 H HA 0.034 4.594 4.556 0.008 0.000 0.301 38 H C 2.363 177.836 175.328 0.241 0.000 1.074 38 H CA 0.316 56.403 56.048 0.064 0.000 1.354 38 H CB 0.112 29.807 29.762 -0.113 0.000 1.397 38 H HN 0.112 nan 8.280 nan 0.000 0.516 39 L N 1.138 122.612 121.223 0.419 0.000 2.046 39 L HA -0.191 4.154 4.340 0.008 0.000 0.208 39 L C 2.650 179.559 176.870 0.066 0.000 1.077 39 L CA 1.238 56.151 54.840 0.120 0.000 0.747 39 L CB -0.218 41.807 42.059 -0.056 0.000 0.896 39 L HN 0.191 nan 8.230 nan 0.000 0.432 40 K N -0.007 120.445 120.400 0.086 0.000 2.009 40 K HA -0.277 4.048 4.320 0.008 0.000 0.210 40 K C 2.123 178.753 176.600 0.050 0.000 1.049 40 K CA 1.798 58.115 56.287 0.049 0.000 0.929 40 K CB -0.244 32.284 32.500 0.046 0.000 0.714 40 K HN 0.146 nan 8.250 nan 0.000 0.440 41 L N 0.869 122.126 121.223 0.056 0.000 2.042 41 L HA -0.150 4.195 4.340 0.008 0.000 0.210 41 L C 2.031 179.009 176.870 0.180 0.000 1.076 41 L CA 1.473 56.354 54.840 0.069 0.000 0.749 41 L CB -0.390 41.647 42.059 -0.038 0.000 0.893 41 L HN 0.067 nan 8.230 nan 0.000 0.432 42 V N -0.650 119.395 119.914 0.218 0.000 2.427 42 V HA -0.216 3.909 4.120 0.008 0.000 0.248 42 V C 2.509 178.641 176.094 0.064 0.000 1.051 42 V CA 1.464 63.918 62.300 0.258 0.000 1.048 42 V CB -0.505 31.512 31.823 0.323 0.000 0.666 42 V HN 0.528 nan 8.190 nan 0.000 0.456 43 Q N -0.673 119.139 119.800 0.020 0.000 2.311 43 Q HA -0.093 4.252 4.340 0.008 0.000 0.203 43 Q C 2.085 178.055 176.000 -0.050 0.000 0.954 43 Q CA 0.871 56.642 55.803 -0.054 0.000 0.885 43 Q CB 0.113 28.811 28.738 -0.067 0.000 0.963 43 Q HN 0.694 nan 8.270 nan 0.000 0.471 44 E N -0.076 120.123 120.200 -0.002 0.000 2.086 44 E HA -0.070 4.285 4.350 0.008 0.000 0.190 44 E C 1.513 178.118 176.600 0.008 0.000 0.975 44 E CA 0.614 57.019 56.400 0.008 0.000 0.813 44 E CB 0.407 30.127 29.700 0.034 0.000 0.768 44 E HN -0.012 nan 8.360 nan 0.000 0.457 45 K N -0.285 120.130 120.400 0.025 0.000 2.308 45 K HA 0.217 4.542 4.320 0.008 0.000 0.197 45 K C 0.267 176.805 176.600 -0.104 0.000 1.049 45 K CA 0.390 56.675 56.287 -0.003 0.000 0.991 45 K CB 0.913 33.457 32.500 0.073 0.000 0.836 45 K HN 0.109 nan 8.250 nan 0.000 0.500 46 I N 0.012 120.473 120.570 -0.181 0.000 2.478 46 I HA 0.283 4.458 4.170 0.008 0.000 0.287 46 I C -0.019 175.848 176.117 -0.416 0.000 1.042 46 I CA -0.966 60.136 61.300 -0.329 0.000 1.067 46 I CB 2.262 39.940 38.000 -0.537 0.000 1.233 46 I HN -0.139 nan 8.210 nan 0.000 0.431 47 G N 6.076 114.639 108.800 -0.396 0.000 2.922 47 G HA2 0.497 4.463 3.960 0.008 0.000 0.335 47 G HA3 0.497 4.463 3.960 0.008 0.000 0.335 47 G C -0.443 174.209 174.900 -0.413 0.000 1.016 47 G CA -0.243 44.656 45.100 -0.334 0.000 1.306 47 G HN 0.360 nan 8.290 nan 0.000 0.465 48 F N 0.367 120.159 119.950 -0.263 0.000 2.506 48 F HA 0.245 4.776 4.527 0.008 0.000 0.351 48 F C 1.870 177.438 175.800 -0.387 0.000 1.136 48 F CA -0.234 57.575 58.000 -0.319 0.000 1.298 48 F CB 1.432 40.251 39.000 -0.302 0.000 1.145 48 F HN 0.321 nan 8.300 nan 0.000 0.593 49 R N 0.852 121.202 120.500 -0.250 0.000 2.112 49 R HA 0.091 4.436 4.340 0.008 0.000 0.216 49 R C -0.755 175.000 176.300 -0.909 0.000 1.080 49 R CA 0.668 56.424 56.100 -0.573 0.000 0.996 49 R CB 0.155 30.080 30.300 -0.625 0.000 0.902 49 R HN 0.496 nan 8.270 nan 0.000 0.449 50 Y N -0.772 119.240 120.300 -0.481 0.000 2.602 50 Y HA 0.523 5.079 4.550 0.009 0.000 0.342 50 Y C -0.650 174.977 175.900 -0.455 0.000 1.029 50 Y CA -1.182 56.630 58.100 -0.480 0.000 1.080 50 Y CB 1.950 40.142 38.460 -0.447 0.000 1.284 50 Y HN -0.173 nan 8.280 nan 0.000 0.485 51 I N 2.112 122.472 120.570 -0.349 0.000 2.569 51 I HA 0.501 4.676 4.170 0.008 0.000 0.290 51 I C -1.452 174.472 176.117 -0.320 0.000 1.088 51 I CA -0.735 60.289 61.300 -0.460 0.000 1.047 51 I CB 1.149 38.693 38.000 -0.761 0.000 1.237 51 I HN 0.552 nan 8.210 nan 0.000 0.421 52 R N 5.657 126.007 120.500 -0.250 0.000 2.439 52 R HA 0.803 5.148 4.340 0.008 0.000 0.310 52 R C -1.149 175.099 176.300 -0.087 0.000 0.955 52 R CA -0.507 55.483 56.100 -0.182 0.000 0.853 52 R CB 1.754 31.847 30.300 -0.344 0.000 1.171 52 R HN 0.899 nan 8.270 nan 0.000 0.449 53 G N 2.433 111.198 108.800 -0.060 0.000 2.649 53 G HA2 0.336 4.301 3.960 0.008 0.000 0.290 53 G HA3 0.336 4.301 3.960 0.008 0.000 0.290 53 G C -1.287 173.586 174.900 -0.046 0.000 1.426 53 G CA -0.613 44.474 45.100 -0.021 0.000 0.794 53 G HN 0.570 nan 8.290 nan 0.000 0.483 54 H N -0.948 118.241 119.070 0.198 0.000 2.508 54 H HA 0.509 5.070 4.556 0.008 0.000 0.358 54 H C 1.242 176.599 175.328 0.048 0.000 1.212 54 H CA 0.795 56.888 56.048 0.075 0.000 1.356 54 H CB 1.524 31.471 29.762 0.308 0.000 1.525 54 H HN 1.575 nan 8.280 nan 0.000 0.578 55 G N 0.582 109.468 108.800 0.143 0.000 2.144 55 G HA2 -0.277 3.688 3.960 0.008 0.000 0.218 55 G HA3 -0.277 3.688 3.960 0.008 0.000 0.218 55 G C 1.028 176.017 174.900 0.148 0.000 0.988 55 G CA 0.397 45.603 45.100 0.178 0.000 0.659 55 G HN 0.552 nan 8.290 nan 0.000 0.522 56 L N 0.436 121.749 121.223 0.151 0.000 2.013 56 L HA 0.069 4.414 4.340 0.008 0.000 0.212 56 L C 2.423 179.445 176.870 0.252 0.000 1.073 56 L CA 2.805 57.765 54.840 0.199 0.000 0.753 56 L CB -0.298 41.897 42.059 0.228 0.000 0.890 56 L HN 0.408 nan 8.230 nan 0.000 0.432 57 L N -1.105 120.296 121.223 0.296 0.000 2.592 57 L HA 0.133 4.478 4.340 0.008 0.000 0.227 57 L C 1.062 178.143 176.870 0.351 0.000 1.127 57 L CA -0.351 54.685 54.840 0.326 0.000 0.884 57 L CB -0.473 41.812 42.059 0.375 0.000 1.065 57 L HN 0.095 nan 8.230 nan 0.000 0.457 58 S N -0.097 115.816 115.700 0.356 0.000 2.608 58 S HA 0.027 4.502 4.470 0.008 0.000 0.261 58 S C 0.769 175.547 174.600 0.296 0.000 1.314 58 S CA -0.502 57.934 58.200 0.395 0.000 0.992 58 S CB 0.863 64.379 63.200 0.527 0.000 0.935 58 S HN 0.202 nan 8.310 nan 0.000 0.564 59 D N 0.837 121.408 120.400 0.285 0.000 2.349 59 D HA -0.061 4.584 4.640 0.008 0.000 0.215 59 D C 1.297 177.707 176.300 0.182 0.000 1.016 59 D CA 0.340 54.474 54.000 0.223 0.000 0.870 59 D CB -0.071 40.852 40.800 0.205 0.000 0.917 59 D HN 0.634 nan 8.370 nan 0.000 0.524 60 D N 0.874 121.375 120.400 0.168 0.000 2.149 60 D HA -0.118 4.527 4.640 0.008 0.000 0.201 60 D C 2.024 178.449 176.300 0.209 0.000 0.972 60 D CA 0.512 54.595 54.000 0.139 0.000 0.835 60 D CB -0.478 40.349 40.800 0.044 0.000 0.966 60 D HN 0.046 nan 8.370 nan 0.000 0.476 61 V N 0.634 120.656 119.914 0.181 0.000 2.515 61 V HA 0.034 4.160 4.120 0.008 0.000 0.250 61 V C 2.035 178.283 176.094 0.256 0.000 1.058 61 V CA 1.503 63.952 62.300 0.249 0.000 1.064 61 V CB -1.154 30.770 31.823 0.169 0.000 0.675 61 V HN 0.610 nan 8.190 nan 0.000 0.461 62 G N -0.367 108.545 108.800 0.187 0.000 2.160 62 G HA2 -0.281 3.684 3.960 0.008 0.000 0.244 62 G HA3 -0.281 3.684 3.960 0.008 0.000 0.244 62 G C 0.574 175.515 174.900 0.069 0.000 1.022 62 G CA 0.574 45.743 45.100 0.116 0.000 0.741 62 G HN 0.456 nan 8.290 nan 0.000 0.508 63 I N -1.284 119.348 120.570 0.103 0.000 2.163 63 I HA 0.005 4.180 4.170 0.008 0.000 0.240 63 I C 1.469 177.634 176.117 0.080 0.000 1.081 63 I CA 0.965 62.274 61.300 0.015 0.000 1.353 63 I CB -0.076 37.977 38.000 0.089 0.000 1.054 63 I HN 0.331 nan 8.210 nan 0.000 0.407 64 Y N 3.151 123.503 120.300 0.088 0.000 2.341 64 Y HA 0.441 4.996 4.550 0.008 0.000 0.340 64 Y C -0.125 175.819 175.900 0.073 0.000 0.997 64 Y CA -0.677 57.490 58.100 0.113 0.000 1.149 64 Y CB 0.255 38.816 38.460 0.168 0.000 1.171 64 Y HN -0.039 nan 8.280 nan 0.000 0.494 65 R N 4.597 124.736 120.500 -0.602 0.000 2.771 65 R HA 0.400 4.745 4.340 0.008 0.000 0.274 65 R C -1.346 174.585 176.300 -0.615 0.000 0.987 65 R CA -0.968 54.865 56.100 -0.445 0.000 0.908 65 R CB 2.215 32.417 30.300 -0.164 0.000 1.213 65 R HN 0.812 nan 8.270 nan 0.000 0.468 66 E N 0.756 120.741 120.200 -0.357 0.000 2.266 66 E HA 0.601 4.956 4.350 0.008 0.000 0.268 66 E C -0.951 175.561 176.600 -0.146 0.000 0.879 66 E CA -1.207 55.057 56.400 -0.227 0.000 0.762 66 E CB 2.668 32.288 29.700 -0.133 0.000 1.199 66 E HN 0.172 nan 8.360 nan 0.000 0.422 67 V N 1.401 121.236 119.914 -0.132 0.000 2.940 67 V HA -0.149 3.976 4.120 0.008 0.000 0.418 67 V C -0.696 175.340 176.094 -0.097 0.000 0.680 67 V CA 0.195 62.410 62.300 -0.141 0.000 1.940 67 V CB -0.504 31.209 31.823 -0.182 0.000 2.440 67 V HN 0.926 nan 8.190 nan 0.000 0.483 68 E N 4.982 125.132 120.200 -0.083 0.000 2.130 68 E HA 0.681 5.036 4.350 0.008 0.000 0.284 68 E C -0.663 175.904 176.600 -0.056 0.000 1.018 68 E CA -0.610 55.755 56.400 -0.058 0.000 0.817 68 E CB 1.037 30.708 29.700 -0.048 0.000 1.078 68 E HN 0.648 nan 8.360 nan 0.000 0.396 69 I N 4.525 125.069 120.570 -0.043 0.000 2.468 69 I HA 0.124 4.299 4.170 0.008 0.000 0.285 69 I C -0.937 175.166 176.117 -0.023 0.000 1.039 69 I CA -0.589 60.690 61.300 -0.035 0.000 1.074 69 I CB 1.698 39.679 38.000 -0.033 0.000 1.228 69 I HN 0.611 nan 8.210 nan 0.000 0.436 70 D N 5.352 125.740 120.400 -0.021 0.000 2.705 70 D HA -0.161 4.484 4.640 0.008 0.000 0.240 70 D C 0.985 177.277 176.300 -0.012 0.000 1.137 70 D CA 1.812 55.803 54.000 -0.014 0.000 0.677 70 D CB -0.847 39.947 40.800 -0.010 0.000 1.049 70 D HN 1.113 nan 8.370 nan 0.000 0.427 71 G N 0.100 108.891 108.800 -0.015 0.000 2.249 71 G HA2 -0.286 3.679 3.960 0.008 0.000 0.273 71 G HA3 -0.286 3.679 3.960 0.008 0.000 0.273 71 G C 0.064 174.958 174.900 -0.010 0.000 1.036 71 G CA 0.723 45.816 45.100 -0.012 0.000 0.824 71 G HN 0.596 nan 8.290 nan 0.000 0.504 72 E N -0.754 119.438 120.200 -0.013 0.000 2.311 72 E HA 0.517 4.873 4.350 0.008 0.000 0.281 72 E C 0.111 176.702 176.600 -0.015 0.000 0.905 72 E CA -0.988 55.407 56.400 -0.009 0.000 0.778 72 E CB 0.526 30.223 29.700 -0.006 0.000 1.240 72 E HN 0.068 nan 8.360 nan 0.000 0.410 73 M N 3.324 122.918 119.600 -0.009 0.000 2.188 73 M HA 0.346 4.831 4.480 0.008 0.000 0.354 73 M C -0.478 175.812 176.300 -0.016 0.000 1.342 73 M CA 0.329 55.620 55.300 -0.016 0.000 1.117 73 M CB 0.292 32.891 32.600 -0.002 0.000 1.670 73 M HN 0.354 nan 8.290 nan 0.000 0.466 74 K N 4.108 124.483 120.400 -0.043 0.000 2.477 74 K HA 0.608 4.933 4.320 0.008 0.000 0.255 74 K C -2.616 173.909 176.600 -0.126 0.000 0.952 74 K CA -1.612 54.644 56.287 -0.052 0.000 0.826 74 K CB 2.674 35.150 32.500 -0.041 0.000 1.331 74 K HN 0.312 nan 8.250 nan 0.000 0.437 75 P HA 0.189 nan 4.420 nan 0.000 0.275 75 P C -1.129 175.882 177.300 -0.482 0.000 1.227 75 P CA -0.133 62.717 63.100 -0.418 0.000 0.781 75 P CB 0.391 31.888 31.700 -0.339 0.000 0.906 76 F N 3.157 122.639 119.950 -0.780 0.000 2.557 76 F HA 0.451 4.982 4.527 0.007 0.000 0.316 76 F C -1.449 173.913 175.800 -0.730 0.000 1.141 76 F CA -1.006 56.610 58.000 -0.639 0.000 0.922 76 F CB 1.431 40.202 39.000 -0.381 0.000 1.194 76 F HN 0.181 nan 8.300 nan 0.000 0.443 77 Y N 4.655 124.423 120.300 -0.887 0.000 2.385 77 Y HA 0.289 4.843 4.550 0.007 0.000 0.341 77 Y C 0.170 175.268 175.900 -1.336 0.000 0.965 77 Y CA -0.869 56.684 58.100 -0.911 0.000 1.180 77 Y CB 0.588 38.591 38.460 -0.762 0.000 1.139 77 Y HN 0.503 nan 8.280 nan 0.000 0.502 78 N N 3.750 122.052 118.700 -0.664 0.000 2.415 78 N HA 0.142 4.887 4.740 0.008 0.000 0.246 78 N C -0.596 174.593 175.510 -0.535 0.000 1.078 78 N CA -0.135 52.664 53.050 -0.419 0.000 0.942 78 N CB 0.188 38.670 38.487 -0.008 0.000 1.140 78 N HN 0.563 nan 8.380 nan 0.000 0.501 79 F N 0.919 120.781 119.950 -0.146 0.000 2.660 79 F HA 0.147 4.679 4.527 0.007 0.000 0.302 79 F C 2.037 177.840 175.800 0.004 0.000 1.103 79 F CA -0.294 57.627 58.000 -0.131 0.000 1.340 79 F CB 0.298 38.998 39.000 -0.501 0.000 1.048 79 F HN 0.329 nan 8.300 nan 0.000 0.551 80 T N -0.390 114.206 114.554 0.071 0.000 2.652 80 T HA -0.231 4.124 4.350 0.008 0.000 0.267 80 T C 1.614 176.424 174.700 0.184 0.000 1.039 80 T CA 1.814 63.952 62.100 0.063 0.000 1.153 80 T CB -0.291 68.512 68.868 -0.109 0.000 0.863 80 T HN 0.204 nan 8.240 nan 0.000 0.428 81 Y N 1.043 121.393 120.300 0.083 0.000 2.243 81 Y HA 0.111 4.665 4.550 0.007 0.000 0.293 81 Y C 2.208 178.154 175.900 0.076 0.000 1.124 81 Y CA -0.472 57.660 58.100 0.053 0.000 1.159 81 Y CB -1.007 37.465 38.460 0.021 0.000 1.008 81 Y HN 0.247 nan 8.280 nan 0.000 0.527 82 I N -0.746 120.016 120.570 0.320 0.000 2.493 82 I HA -0.169 4.007 4.170 0.008 0.000 0.254 82 I C 1.699 178.004 176.117 0.313 0.000 1.160 82 I CA 1.120 62.598 61.300 0.297 0.000 1.445 82 I CB -0.872 37.409 38.000 0.469 0.000 1.086 82 I HN -0.074 nan 8.210 nan 0.000 0.433 83 D N 1.150 121.769 120.400 0.365 0.000 2.097 83 D HA -0.175 4.470 4.640 0.008 0.000 0.195 83 D C 2.313 178.747 176.300 0.223 0.000 0.989 83 D CA 1.197 55.410 54.000 0.355 0.000 0.827 83 D CB -0.298 40.693 40.800 0.318 0.000 0.966 83 D HN 0.303 nan 8.370 nan 0.000 0.456 84 R N 0.235 120.831 120.500 0.161 0.000 2.091 84 R HA -0.095 4.250 4.340 0.008 0.000 0.238 84 R C 2.406 178.673 176.300 -0.054 0.000 1.136 84 R CA 0.921 57.062 56.100 0.069 0.000 0.959 84 R CB -0.332 30.014 30.300 0.076 0.000 0.856 84 R HN 0.199 nan 8.270 nan 0.000 0.437 85 I N -0.004 120.490 120.570 -0.127 0.000 2.142 85 I HA -0.260 3.915 4.170 0.008 0.000 0.240 85 I C 2.262 178.028 176.117 -0.584 0.000 1.078 85 I CA 1.085 62.139 61.300 -0.410 0.000 1.343 85 I CB -0.169 37.580 38.000 -0.418 0.000 1.046 85 I HN 0.016 nan 8.210 nan 0.000 0.405 86 V N 0.585 120.300 119.914 -0.332 0.000 2.515 86 V HA -0.256 3.869 4.120 0.008 0.000 0.250 86 V C 1.951 177.936 176.094 -0.183 0.000 1.058 86 V CA 1.736 63.843 62.300 -0.322 0.000 1.064 86 V CB -0.721 30.965 31.823 -0.228 0.000 0.675 86 V HN 0.381 nan 8.190 nan 0.000 0.461 87 D N 0.582 120.988 120.400 0.010 0.000 2.123 87 D HA -0.148 4.497 4.640 0.008 0.000 0.196 87 D C 2.441 178.732 176.300 -0.015 0.000 0.992 87 D CA 1.878 55.923 54.000 0.074 0.000 0.833 87 D CB -0.292 40.584 40.800 0.126 0.000 0.954 87 D HN 0.592 nan 8.370 nan 0.000 0.455 88 S N -0.586 115.064 115.700 -0.083 0.000 2.428 88 S HA -0.155 4.320 4.470 0.008 0.000 0.230 88 S C 1.988 176.594 174.600 0.011 0.000 1.014 88 S CA 0.413 58.580 58.200 -0.055 0.000 0.957 88 S CB -0.495 62.651 63.200 -0.089 0.000 0.784 88 S HN 0.136 nan 8.310 nan 0.000 0.499 89 Y N 2.204 122.418 120.300 -0.143 0.000 2.089 89 Y HA 0.112 4.667 4.550 0.009 0.000 0.282 89 Y C 2.435 178.205 175.900 -0.217 0.000 1.139 89 Y CA 0.303 58.274 58.100 -0.214 0.000 1.123 89 Y CB -1.107 37.159 38.460 -0.325 0.000 0.980 89 Y HN 0.225 nan 8.280 nan 0.000 0.493 90 L N -0.755 120.438 121.223 -0.051 0.000 2.079 90 L HA -0.232 4.113 4.340 0.008 0.000 0.210 90 L C 2.558 179.397 176.870 -0.052 0.000 1.081 90 L CA 1.226 56.009 54.840 -0.094 0.000 0.752 90 L CB -0.953 41.045 42.059 -0.101 0.000 0.896 90 L HN 0.178 nan 8.230 nan 0.000 0.433 91 A N -0.231 122.578 122.820 -0.019 0.000 2.019 91 A HA -0.087 4.238 4.320 0.008 0.000 0.219 91 A C 1.958 179.530 177.584 -0.020 0.000 1.164 91 A CA 1.119 53.151 52.037 -0.008 0.000 0.644 91 A CB -0.393 18.612 19.000 0.009 0.000 0.805 91 A HN 0.426 nan 8.150 nan 0.000 0.449 92 L N -0.265 120.941 121.223 -0.028 0.000 2.791 92 L HA 0.117 4.462 4.340 0.008 0.000 0.239 92 L C -0.252 176.561 176.870 -0.096 0.000 1.203 92 L CA -0.332 54.481 54.840 -0.045 0.000 1.002 92 L CB -0.348 41.697 42.059 -0.024 0.000 1.295 92 L HN 0.362 nan 8.230 nan 0.000 0.504 93 N N 1.336 119.970 118.700 -0.110 0.000 2.727 93 N HA -0.221 4.524 4.740 0.008 0.000 0.249 93 N C -0.409 174.957 175.510 -0.239 0.000 1.048 93 N CA 0.970 53.927 53.050 -0.155 0.000 0.714 93 N CB -1.081 37.329 38.487 -0.128 0.000 0.959 93 N HN 0.416 nan 8.380 nan 0.000 0.544 94 I N -0.251 120.149 120.570 -0.284 0.000 2.686 94 I HA 0.366 4.541 4.170 0.008 0.000 0.295 94 I C -0.550 175.254 176.117 -0.521 0.000 1.114 94 I CA -0.774 60.267 61.300 -0.431 0.000 1.038 94 I CB 1.503 39.246 38.000 -0.428 0.000 1.238 94 I HN -0.056 nan 8.210 nan 0.000 0.420 95 R N 6.751 126.823 120.500 -0.714 0.000 2.778 95 R HA 0.549 4.895 4.340 0.008 0.000 0.277 95 R C -2.717 173.112 176.300 -0.785 0.000 0.977 95 R CA -1.896 53.733 56.100 -0.787 0.000 0.950 95 R CB 1.515 31.354 30.300 -0.769 0.000 1.165 95 R HN 0.326 nan 8.270 nan 0.000 0.474 96 P HA 0.069 nan 4.420 nan 0.000 0.281 96 P C -0.907 176.100 177.300 -0.489 0.000 1.252 96 P CA -0.058 62.595 63.100 -0.744 0.000 0.778 96 P CB 0.342 31.501 31.700 -0.901 0.000 0.895 97 F N 4.423 124.131 119.950 -0.405 0.000 2.451 97 F HA 0.275 4.807 4.527 0.008 0.000 0.356 97 F C 0.562 176.150 175.800 -0.352 0.000 1.178 97 F CA -0.998 56.775 58.000 -0.379 0.000 1.210 97 F CB -0.152 38.645 39.000 -0.338 0.000 1.504 97 F HN 0.170 nan 8.300 nan 0.000 0.598 98 I N 4.177 124.584 120.570 -0.272 0.000 2.683 98 I HA -0.066 4.109 4.170 0.008 0.000 0.286 98 I C 0.330 176.390 176.117 -0.095 0.000 1.175 98 I CA 0.837 61.983 61.300 -0.256 0.000 1.429 98 I CB 0.400 38.136 38.000 -0.442 0.000 1.371 98 I HN 0.495 nan 8.210 nan 0.000 0.569 99 E N 7.351 127.505 120.200 -0.077 0.000 2.182 99 E HA 0.264 4.619 4.350 0.008 0.000 0.258 99 E C -1.234 175.394 176.600 0.047 0.000 0.879 99 E CA -0.717 55.698 56.400 0.024 0.000 0.754 99 E CB 0.757 30.470 29.700 0.022 0.000 1.162 99 E HN 0.353 nan 8.360 nan 0.000 0.419 100 F N 3.055 123.220 119.950 0.358 0.000 2.487 100 F HA 0.405 4.936 4.527 0.008 0.000 0.364 100 F C 1.185 177.261 175.800 0.461 0.000 1.126 100 F CA 0.627 58.875 58.000 0.412 0.000 1.135 100 F CB 0.985 40.287 39.000 0.502 0.000 1.127 100 F HN 0.567 nan 8.300 nan 0.000 0.559 101 G N 2.555 111.643 108.800 0.479 0.000 2.328 101 G HA2 0.267 4.232 3.960 0.008 0.000 0.299 101 G HA3 0.267 4.232 3.960 0.008 0.000 0.299 101 G C -1.169 173.733 174.900 0.003 0.000 1.435 101 G CA -1.100 44.079 45.100 0.132 0.000 0.865 101 G HN 0.207 nan 8.290 nan 0.000 0.601 102 F N 0.010 120.135 119.950 0.293 0.000 2.098 102 F HA 0.654 5.186 4.527 0.009 0.000 0.215 102 F C 1.563 177.729 175.800 0.610 0.000 0.812 102 F CA -0.335 57.760 58.000 0.159 0.000 1.147 102 F CB 0.276 39.354 39.000 0.129 0.000 2.069 102 F HN 0.104 nan 8.300 nan 0.000 0.613 103 M N 1.627 121.773 119.600 0.910 0.000 2.157 103 M HA 0.294 4.779 4.480 0.008 0.000 0.354 103 M C -2.438 174.168 176.300 0.510 0.000 1.170 103 M CA -2.035 53.707 55.300 0.737 0.000 1.060 103 M CB 0.876 33.829 32.600 0.587 0.000 1.615 103 M HN 0.011 nan 8.290 nan 0.000 0.460 104 P HA 0.066 nan 4.420 nan 0.000 0.266 104 P C 0.447 177.929 177.300 0.303 0.000 1.195 104 P CA 0.077 63.397 63.100 0.367 0.000 0.768 104 P CB 0.701 32.630 31.700 0.382 0.000 0.838 105 K N 2.594 123.155 120.400 0.268 0.000 2.032 105 K HA -0.201 4.124 4.320 0.008 0.000 0.209 105 K C 1.797 178.513 176.600 0.193 0.000 1.048 105 K CA 1.963 58.370 56.287 0.200 0.000 0.927 105 K CB -0.523 32.075 32.500 0.163 0.000 0.712 105 K HN 0.501 nan 8.250 nan 0.000 0.441 106 A N 0.403 123.374 122.820 0.252 0.000 2.119 106 A HA -0.046 4.279 4.320 0.008 0.000 0.217 106 A C 1.753 179.513 177.584 0.293 0.000 1.153 106 A CA 0.863 53.053 52.037 0.256 0.000 0.692 106 A CB -0.108 19.047 19.000 0.258 0.000 0.799 106 A HN 0.309 nan 8.150 nan 0.000 0.458 107 L N -1.126 120.251 121.223 0.256 0.000 2.640 107 L HA 0.303 4.648 4.340 0.008 0.000 0.230 107 L C 1.114 178.032 176.870 0.079 0.000 1.123 107 L CA -0.115 54.789 54.840 0.107 0.000 0.900 107 L CB 0.054 42.040 42.059 -0.122 0.000 1.146 107 L HN 0.373 nan 8.230 nan 0.000 0.484 108 A N -0.400 122.485 122.820 0.108 0.000 2.425 108 A HA 0.226 4.551 4.320 0.008 0.000 0.249 108 A C 1.333 178.930 177.584 0.021 0.000 1.084 108 A CA 0.413 52.493 52.037 0.072 0.000 0.781 108 A CB 0.560 19.620 19.000 0.099 0.000 1.019 108 A HN 0.395 nan 8.150 nan 0.000 0.490 109 S N 1.796 117.480 115.700 -0.026 0.000 2.470 109 S HA 0.354 4.829 4.470 0.008 0.000 0.225 109 S C 0.922 175.500 174.600 -0.037 0.000 1.006 109 S CA 0.561 58.736 58.200 -0.042 0.000 0.934 109 S CB -0.162 62.989 63.200 -0.080 0.000 0.778 109 S HN 1.473 nan 8.310 nan 0.000 0.517 110 G N -0.458 108.319 108.800 -0.038 0.000 2.921 110 G HA2 0.499 4.464 3.960 0.008 0.000 0.291 110 G HA3 0.499 4.464 3.960 0.008 0.000 0.291 110 G C -1.018 173.870 174.900 -0.021 0.000 1.370 110 G CA -0.352 44.724 45.100 -0.040 0.000 0.847 110 G HN 0.061 nan 8.290 nan 0.000 0.532 111 D N -0.657 119.725 120.400 -0.031 0.000 2.398 111 D HA 0.077 4.722 4.640 0.008 0.000 0.210 111 D C 0.637 176.913 176.300 -0.041 0.000 1.094 111 D CA 0.116 54.102 54.000 -0.023 0.000 0.839 111 D CB 0.816 41.602 40.800 -0.024 0.000 0.963 111 D HN 0.324 nan 8.370 nan 0.000 0.506 112 Q N 1.609 121.373 119.800 -0.061 0.000 2.311 112 Q HA 0.101 4.446 4.340 0.008 0.000 0.272 112 Q C -0.127 175.811 176.000 -0.104 0.000 1.012 112 Q CA 0.490 56.239 55.803 -0.091 0.000 0.891 112 Q CB 0.700 29.373 28.738 -0.109 0.000 1.201 112 Q HN 0.103 nan 8.270 nan 0.000 0.391 113 T N -0.424 114.038 114.554 -0.154 0.000 2.864 113 T HA 0.733 5.088 4.350 0.008 0.000 0.289 113 T C -0.914 173.561 174.700 -0.374 0.000 1.082 113 T CA -0.835 61.131 62.100 -0.224 0.000 1.009 113 T CB 1.735 70.507 68.868 -0.160 0.000 1.234 113 T HN 0.415 nan 8.240 nan 0.000 0.526 114 V N 1.048 120.621 119.914 -0.568 0.000 3.049 114 V HA 0.771 4.896 4.120 0.008 0.000 0.309 114 V C -1.449 174.129 176.094 -0.859 0.000 1.148 114 V CA -1.038 60.734 62.300 -0.880 0.000 0.990 114 V CB 0.780 31.773 31.823 -1.383 0.000 1.039 114 V HN 1.113 nan 8.190 nan 0.000 0.430 115 F N 3.208 122.863 119.950 -0.493 0.000 2.180 115 F HA -0.266 4.266 4.527 0.008 0.000 0.318 115 F C 0.733 176.382 175.800 -0.252 0.000 0.861 115 F CA 0.897 58.642 58.000 -0.425 0.000 0.913 115 F CB -0.988 37.497 39.000 -0.858 0.000 4.122 115 F HN 0.837 nan 8.300 nan 0.000 0.149 116 Y N 2.341 122.668 120.300 0.046 0.000 2.173 116 Y HA -0.274 4.281 4.550 0.008 0.000 0.282 116 Y C 1.953 177.939 175.900 0.144 0.000 1.192 116 Y CA 2.337 60.491 58.100 0.089 0.000 1.176 116 Y CB -0.316 38.231 38.460 0.146 0.000 0.969 116 Y HN 0.504 nan 8.280 nan 0.000 0.519 117 W N 0.326 121.661 121.300 0.057 0.000 3.256 117 W HA 0.258 4.925 4.660 0.010 0.000 0.269 117 W C -0.053 176.470 176.519 0.007 0.000 1.310 117 W CA 0.380 57.684 57.345 -0.068 0.000 1.673 117 W CB -0.700 28.799 29.460 0.064 0.000 1.115 117 W HN 0.033 nan 8.180 nan 0.000 0.686 118 K N 0.899 121.246 120.400 -0.089 0.000 3.239 118 K HA -0.136 4.189 4.320 0.008 0.000 0.270 118 K C 0.631 177.220 176.600 -0.018 0.000 1.049 118 K CA 0.694 56.918 56.287 -0.105 0.000 0.769 118 K CB -1.814 30.664 32.500 -0.036 0.000 1.305 118 K HN 0.327 nan 8.250 nan 0.000 0.469 119 G N 1.408 110.109 108.800 -0.165 0.000 2.398 119 G HA2 0.011 3.976 3.960 0.008 0.000 0.246 119 G HA3 0.011 3.976 3.960 0.008 0.000 0.246 119 G C 0.070 174.925 174.900 -0.076 0.000 1.289 119 G CA -0.400 44.734 45.100 0.056 0.000 0.869 119 G HN 0.355 nan 8.290 nan 0.000 0.543 120 N N 0.863 119.658 118.700 0.159 0.000 2.488 120 N HA 0.144 4.889 4.740 0.008 0.000 0.274 120 N C 0.641 176.317 175.510 0.277 0.000 1.111 120 N CA -0.313 52.825 53.050 0.147 0.000 0.974 120 N CB 1.705 40.309 38.487 0.195 0.000 1.089 120 N HN 0.386 nan 8.380 nan 0.000 0.465 121 V N 0.112 120.142 119.914 0.194 0.000 2.988 121 V HA 0.278 4.403 4.120 0.008 0.000 0.356 121 V C 0.486 176.744 176.094 0.273 0.000 1.380 121 V CA -0.480 62.080 62.300 0.433 0.000 1.184 121 V CB -0.531 31.398 31.823 0.177 0.000 1.204 121 V HN 0.664 nan 8.190 nan 0.000 0.530 122 T N -1.126 113.493 114.554 0.109 0.000 2.929 122 T HA 0.724 5.079 4.350 0.008 0.000 0.284 122 T C -2.761 171.824 174.700 -0.192 0.000 1.014 122 T CA -2.200 59.810 62.100 -0.150 0.000 1.051 122 T CB 1.764 70.564 68.868 -0.113 0.000 1.028 122 T HN 0.210 nan 8.240 nan 0.000 0.485 123 P HA 0.213 nan 4.420 nan 0.000 0.269 123 P C -2.477 174.651 177.300 -0.286 0.000 1.217 123 P CA -1.250 61.664 63.100 -0.310 0.000 0.783 123 P CB -0.623 30.922 31.700 -0.259 0.000 0.898 124 P HA 0.024 nan 4.420 nan 0.000 0.271 124 P C 0.640 177.740 177.300 -0.334 0.000 1.216 124 P CA -0.095 62.780 63.100 -0.375 0.000 0.771 124 P CB 0.655 32.058 31.700 -0.495 0.000 0.864 125 K N 1.308 121.623 120.400 -0.142 0.000 2.280 125 K HA -0.116 4.209 4.320 0.008 0.000 0.202 125 K C -0.025 176.549 176.600 -0.044 0.000 1.047 125 K CA 1.248 57.494 56.287 -0.069 0.000 0.942 125 K CB -0.092 32.402 32.500 -0.009 0.000 0.739 125 K HN 0.304 nan 8.250 nan 0.000 0.457 126 D N -0.931 119.427 120.400 -0.070 0.000 2.616 126 D HA 0.135 4.780 4.640 0.008 0.000 0.238 126 D C -0.411 175.896 176.300 0.012 0.000 1.354 126 D CA -0.722 53.289 54.000 0.018 0.000 0.970 126 D CB 0.722 41.559 40.800 0.062 0.000 1.369 126 D HN -0.026 nan 8.370 nan 0.000 0.585 127 Y N 2.091 122.443 120.300 0.086 0.000 2.373 127 Y HA -0.054 4.501 4.550 0.008 0.000 0.293 127 Y C 2.029 178.020 175.900 0.152 0.000 1.129 127 Y CA 0.685 58.856 58.100 0.118 0.000 1.226 127 Y CB 0.142 38.642 38.460 0.066 0.000 1.000 127 Y HN 0.414 nan 8.280 nan 0.000 0.549 128 N N 0.283 119.126 118.700 0.239 0.000 2.223 128 N HA -0.147 4.598 4.740 0.008 0.000 0.185 128 N C 1.471 177.066 175.510 0.141 0.000 1.016 128 N CA 1.290 54.438 53.050 0.164 0.000 0.863 128 N CB -0.192 38.369 38.487 0.123 0.000 0.983 128 N HN 0.407 nan 8.380 nan 0.000 0.429 129 K N -0.294 120.188 120.400 0.138 0.000 2.167 129 K HA -0.069 4.256 4.320 0.008 0.000 0.203 129 K C 1.883 178.531 176.600 0.080 0.000 1.052 129 K CA 0.374 56.733 56.287 0.121 0.000 0.956 129 K CB -0.031 32.535 32.500 0.110 0.000 0.735 129 K HN 0.319 nan 8.250 nan 0.000 0.451 130 W N 2.930 124.185 121.300 -0.077 0.000 2.388 130 W HA -0.140 4.526 4.660 0.010 0.000 0.294 130 W C 1.805 178.286 176.519 -0.063 0.000 1.212 130 W CA 1.195 58.480 57.345 -0.101 0.000 1.271 130 W CB -0.100 29.287 29.460 -0.122 0.000 1.126 130 W HN 0.011 nan 8.180 nan 0.000 0.535 131 R N 0.720 121.285 120.500 0.108 0.000 2.073 131 R HA -0.185 4.160 4.340 0.008 0.000 0.234 131 R C 1.681 177.917 176.300 -0.107 0.000 1.134 131 R CA 2.275 58.370 56.100 -0.008 0.000 0.952 131 R CB -0.716 29.631 30.300 0.078 0.000 0.850 131 R HN -0.042 nan 8.270 nan 0.000 0.433 132 D N 0.847 121.230 120.400 -0.028 0.000 2.178 132 D HA -0.163 4.482 4.640 0.008 0.000 0.201 132 D C 1.834 178.064 176.300 -0.117 0.000 0.980 132 D CA 0.613 54.608 54.000 -0.008 0.000 0.842 132 D CB -0.125 40.752 40.800 0.129 0.000 0.948 132 D HN 0.252 nan 8.370 nan 0.000 0.472 133 L N 0.432 121.555 121.223 -0.166 0.000 2.044 133 L HA -0.133 4.212 4.340 0.008 0.000 0.205 133 L C 2.014 178.609 176.870 -0.457 0.000 1.075 133 L CA 0.918 55.579 54.840 -0.297 0.000 0.747 133 L CB -0.121 41.764 42.059 -0.290 0.000 0.903 133 L HN -0.031 nan 8.230 nan 0.000 0.435 134 I N -0.290 119.936 120.570 -0.572 0.000 2.208 134 I HA -0.249 3.926 4.170 0.008 0.000 0.245 134 I C 2.674 178.560 176.117 -0.385 0.000 1.097 134 I CA 1.125 62.059 61.300 -0.610 0.000 1.363 134 I CB -1.187 36.350 38.000 -0.773 0.000 1.051 134 I HN 0.123 nan 8.210 nan 0.000 0.413 135 V N 1.290 121.016 119.914 -0.314 0.000 2.343 135 V HA -0.233 3.892 4.120 0.008 0.000 0.247 135 V C 2.774 178.723 176.094 -0.241 0.000 1.051 135 V CA 1.796 63.959 62.300 -0.229 0.000 1.036 135 V CB -1.059 30.667 31.823 -0.163 0.000 0.654 135 V HN 0.462 nan 8.190 nan 0.000 0.451 136 A N -0.577 122.037 122.820 -0.343 0.000 1.969 136 A HA -0.095 4.230 4.320 0.008 0.000 0.218 136 A C 2.350 179.771 177.584 -0.271 0.000 1.169 136 A CA 1.726 53.537 52.037 -0.377 0.000 0.635 136 A CB -0.441 17.998 19.000 -0.935 0.000 0.810 136 A HN 0.336 nan 8.150 nan 0.000 0.445 137 V N -0.518 119.233 119.914 -0.273 0.000 2.283 137 V HA -0.187 3.938 4.120 0.008 0.000 0.243 137 V C 2.570 178.368 176.094 -0.494 0.000 1.039 137 V CA 1.929 64.048 62.300 -0.302 0.000 1.016 137 V CB -0.721 31.019 31.823 -0.138 0.000 0.650 137 V HN 0.352 nan 8.190 nan 0.000 0.449 138 V N -0.085 119.701 119.914 -0.214 0.000 2.343 138 V HA -0.235 3.891 4.120 0.008 0.000 0.247 138 V C 2.561 178.617 176.094 -0.064 0.000 1.051 138 V CA 2.302 64.586 62.300 -0.027 0.000 1.036 138 V CB -0.754 31.048 31.823 -0.034 0.000 0.654 138 V HN 0.532 nan 8.190 nan 0.000 0.451 139 S N -0.884 114.733 115.700 -0.138 0.000 2.382 139 S HA -0.249 4.226 4.470 0.008 0.000 0.228 139 S C 1.973 176.481 174.600 -0.154 0.000 1.027 139 S CA 1.872 59.997 58.200 -0.124 0.000 0.991 139 S CB -0.437 62.691 63.200 -0.119 0.000 0.823 139 S HN 0.844 nan 8.310 nan 0.000 0.469 140 H N 0.810 119.662 119.070 -0.363 0.000 2.389 140 H HA 0.042 4.602 4.556 0.007 0.000 0.299 140 H C 1.691 176.881 175.328 -0.229 0.000 1.081 140 H CA 1.585 57.334 56.048 -0.499 0.000 1.345 140 H CB -0.494 28.533 29.762 -1.224 0.000 1.393 140 H HN 0.460 nan 8.280 nan 0.000 0.520 141 F N -0.118 119.693 119.950 -0.232 0.000 2.095 141 F HA -0.192 4.339 4.527 0.006 0.000 0.298 141 F C 2.380 178.084 175.800 -0.160 0.000 1.104 141 F CA 0.829 58.802 58.000 -0.043 0.000 1.232 141 F CB -0.176 38.964 39.000 0.233 0.000 0.987 141 F HN 0.176 nan 8.300 nan 0.000 0.475 142 I N 0.206 120.788 120.570 0.020 0.000 2.179 142 I HA -0.274 3.901 4.170 0.008 0.000 0.242 142 I C 2.181 178.214 176.117 -0.139 0.000 1.088 142 I CA 1.439 62.695 61.300 -0.073 0.000 1.357 142 I CB -0.469 37.490 38.000 -0.068 0.000 1.051 142 I HN 0.124 nan 8.210 nan 0.000 0.409 143 E N 0.274 120.354 120.200 -0.199 0.000 2.097 143 E HA -0.287 4.068 4.350 0.008 0.000 0.196 143 E C 2.331 178.756 176.600 -0.292 0.000 1.000 143 E CA 1.336 57.605 56.400 -0.219 0.000 0.804 143 E CB -0.114 29.454 29.700 -0.220 0.000 0.740 143 E HN 0.338 nan 8.360 nan 0.000 0.454 144 R N -0.577 119.631 120.500 -0.486 0.000 2.062 144 R HA -0.072 4.273 4.340 0.008 0.000 0.226 144 R C 1.439 177.377 176.300 -0.603 0.000 1.125 144 R CA 1.243 56.950 56.100 -0.656 0.000 0.966 144 R CB 0.108 29.766 30.300 -1.069 0.000 0.861 144 R HN 0.242 nan 8.270 nan 0.000 0.433 145 Y N -0.954 119.293 120.300 -0.088 0.000 2.442 145 Y HA 0.349 4.905 4.550 0.010 0.000 0.250 145 Y C 0.742 176.583 175.900 -0.098 0.000 1.113 145 Y CA 0.063 58.125 58.100 -0.063 0.000 1.273 145 Y CB 1.184 39.625 38.460 -0.032 0.000 1.138 145 Y HN 0.289 nan 8.280 nan 0.000 0.522 146 G N 0.942 109.724 108.800 -0.030 0.000 2.705 146 G HA2 -0.260 3.705 3.960 0.008 0.000 0.686 146 G HA3 -0.260 3.705 3.960 0.008 0.000 0.686 146 G C 0.118 174.971 174.900 -0.079 0.000 1.285 146 G CA -0.205 44.865 45.100 -0.050 0.000 0.800 146 G HN 0.201 nan 8.290 nan 0.000 0.611 147 I N 0.448 120.976 120.570 -0.070 0.000 2.252 147 I HA -0.006 4.169 4.170 0.008 0.000 0.245 147 I C 2.316 178.387 176.117 -0.077 0.000 1.102 147 I CA 2.520 63.776 61.300 -0.073 0.000 1.385 147 I CB -0.292 37.684 38.000 -0.039 0.000 1.064 147 I HN 0.787 nan 8.210 nan 0.000 0.414 148 E N 0.002 120.171 120.200 -0.052 0.000 2.070 148 E HA -0.345 4.010 4.350 0.008 0.000 0.197 148 E C 2.074 178.629 176.600 -0.075 0.000 1.004 148 E CA 1.851 58.227 56.400 -0.041 0.000 0.805 148 E CB -0.109 29.577 29.700 -0.024 0.000 0.744 148 E HN 0.555 nan 8.360 nan 0.000 0.451 149 E N 0.196 120.332 120.200 -0.106 0.000 2.031 149 E HA -0.146 4.209 4.350 0.008 0.000 0.193 149 E C 1.945 178.269 176.600 -0.459 0.000 0.994 149 E CA 1.380 57.685 56.400 -0.159 0.000 0.800 149 E CB -0.149 29.507 29.700 -0.073 0.000 0.752 149 E HN 0.063 nan 8.360 nan 0.000 0.447 150 V N 0.853 120.384 119.914 -0.638 0.000 2.809 150 V HA -0.117 4.008 4.120 0.008 0.000 0.256 150 V C 2.249 178.086 176.094 -0.429 0.000 1.080 150 V CA 1.780 63.424 62.300 -1.094 0.000 1.102 150 V CB -0.553 30.839 31.823 -0.718 0.000 0.705 150 V HN 0.218 nan 8.190 nan 0.000 0.475 151 R N 0.615 121.016 120.500 -0.166 0.000 2.237 151 R HA -0.100 4.245 4.340 0.008 0.000 0.219 151 R C 2.268 178.613 176.300 0.075 0.000 1.080 151 R CA 1.569 57.687 56.100 0.029 0.000 0.995 151 R CB -0.416 29.914 30.300 0.049 0.000 0.875 151 R HN 0.736 nan 8.270 nan 0.000 0.462 152 T N -2.693 111.883 114.554 0.037 0.000 3.113 152 T HA -0.015 4.340 4.350 0.008 0.000 0.256 152 T C 0.407 175.322 174.700 0.358 0.000 1.131 152 T CA -0.164 62.045 62.100 0.181 0.000 1.074 152 T CB 0.016 68.991 68.868 0.179 0.000 0.944 152 T HN 0.046 nan 8.240 nan 0.000 0.516 153 W N 1.101 122.408 121.300 0.010 0.000 2.089 153 W HA 0.716 5.379 4.660 0.006 0.000 0.362 153 W C 0.055 176.337 176.519 -0.395 0.000 1.362 153 W CA -2.110 55.116 57.345 -0.199 0.000 1.460 153 W CB -0.078 29.137 29.460 -0.407 0.000 1.204 153 W HN 0.067 nan 8.180 nan 0.000 0.657 154 L N 0.548 121.428 121.223 -0.572 0.000 2.370 154 L HA 0.528 4.874 4.340 0.008 0.000 0.266 154 L C -1.162 175.294 176.870 -0.690 0.000 1.002 154 L CA -0.785 53.638 54.840 -0.696 0.000 0.818 154 L CB 1.597 42.646 42.059 -1.682 0.000 1.325 154 L HN 0.044 nan 8.230 nan 0.000 0.418 155 F N 0.567 120.631 119.950 0.190 0.000 2.513 155 F HA 0.373 4.905 4.527 0.007 0.000 0.358 155 F C 0.127 176.262 175.800 0.558 0.000 1.118 155 F CA -0.502 57.673 58.000 0.292 0.000 1.037 155 F CB 1.525 40.752 39.000 0.378 0.000 1.276 155 F HN 0.386 nan 8.300 nan 0.000 0.446 156 E N 2.325 122.927 120.200 0.670 0.000 2.266 156 E HA 0.606 4.961 4.350 0.008 0.000 0.277 156 E C -1.261 175.699 176.600 0.600 0.000 1.018 156 E CA -0.625 56.191 56.400 0.693 0.000 0.840 156 E CB 1.589 31.661 29.700 0.619 0.000 1.082 156 E HN 0.368 nan 8.360 nan 0.000 0.395 157 V N 6.514 126.810 119.914 0.637 0.000 2.347 157 V HA 0.224 4.349 4.120 0.008 0.000 0.280 157 V C 0.009 176.549 176.094 0.743 0.000 1.021 157 V CA -0.498 62.249 62.300 0.745 0.000 0.847 157 V CB 0.068 32.316 31.823 0.709 0.000 0.990 157 V HN 0.841 nan 8.190 nan 0.000 0.444 158 W N 3.639 125.190 121.300 0.419 0.000 3.059 158 W HA -0.266 4.399 4.660 0.008 0.000 0.196 158 W C -0.316 176.270 176.519 0.112 0.000 0.624 158 W CA 0.885 58.382 57.345 0.253 0.000 0.461 158 W CB -0.126 29.437 29.460 0.171 0.000 2.813 158 W HN 0.759 nan 8.180 nan 0.000 0.413 159 N N 0.713 119.270 118.700 -0.239 0.000 2.369 159 N HA 0.217 4.962 4.740 0.008 0.000 0.287 159 N C -1.101 174.220 175.510 -0.315 0.000 1.067 159 N CA 0.231 53.114 53.050 -0.278 0.000 0.888 159 N CB 1.049 39.373 38.487 -0.272 0.000 1.616 159 N HN 0.325 nan 8.380 nan 0.000 0.482 160 E N 1.480 121.425 120.200 -0.425 0.000 2.106 160 E HA -0.177 4.178 4.350 0.008 0.000 0.175 160 E C -1.726 174.771 176.600 -0.171 0.000 1.448 160 E CA 0.224 56.392 56.400 -0.388 0.000 0.672 160 E CB -0.506 28.959 29.700 -0.391 0.000 1.057 160 E HN 0.583 nan 8.360 nan 0.000 0.321 161 P HA -0.152 nan 4.420 nan 0.000 0.233 161 P C 0.684 177.825 177.300 -0.265 0.000 1.167 161 P CA 1.012 64.004 63.100 -0.181 0.000 0.770 161 P CB 0.074 31.310 31.700 -0.774 0.000 0.837 162 N N -0.237 117.965 118.700 -0.830 0.000 2.434 162 N HA 0.015 4.760 4.740 0.008 0.000 0.196 162 N C -0.000 175.290 175.510 -0.365 0.000 1.183 162 N CA 0.027 52.444 53.050 -1.054 0.000 0.849 162 N CB -0.515 36.912 38.487 -1.766 0.000 0.992 162 N HN 0.153 nan 8.380 nan 0.000 0.460 163 L N 0.035 121.190 121.223 -0.113 0.000 2.362 163 L HA 0.331 4.676 4.340 0.008 0.000 0.275 163 L C 0.915 177.835 176.870 0.083 0.000 0.998 163 L CA -0.683 54.162 54.840 0.009 0.000 0.820 163 L CB 2.026 44.147 42.059 0.103 0.000 1.270 163 L HN -0.216 nan 8.230 nan 0.000 0.415 164 V N 4.025 123.948 119.914 0.015 0.000 2.490 164 V HA -0.218 3.907 4.120 0.008 0.000 0.250 164 V C 1.616 177.666 176.094 -0.073 0.000 1.061 164 V CA 2.203 64.499 62.300 -0.006 0.000 1.064 164 V CB -0.382 31.421 31.823 -0.032 0.000 0.670 164 V HN 1.004 nan 8.190 nan 0.000 0.461 165 N N -0.471 118.123 118.700 -0.177 0.000 2.289 165 N HA -0.098 4.647 4.740 0.008 0.000 0.184 165 N C 1.308 176.486 175.510 -0.553 0.000 1.016 165 N CA 1.665 54.463 53.050 -0.419 0.000 0.872 165 N CB -0.201 37.924 38.487 -0.603 0.000 0.973 165 N HN 0.596 nan 8.380 nan 0.000 0.433 166 F N -2.074 117.826 119.950 -0.082 0.000 2.720 166 F HA 0.286 4.818 4.527 0.008 0.000 0.301 166 F C 0.196 176.282 175.800 0.477 0.000 1.103 166 F CA -0.308 57.692 58.000 0.000 0.000 1.291 166 F CB 0.763 39.779 39.000 0.026 0.000 1.086 166 F HN 0.022 nan 8.300 nan 0.000 0.592 167 W N 1.963 123.434 121.300 0.285 0.000 3.651 167 W HA 0.191 4.856 4.660 0.008 0.000 0.322 167 W C -1.172 175.401 176.519 0.090 0.000 1.132 167 W CA -1.288 56.223 57.345 0.276 0.000 1.277 167 W CB 0.807 30.447 29.460 0.298 0.000 1.249 167 W HN -0.369 nan 8.180 nan 0.000 0.448 168 K N 5.910 126.042 120.400 -0.447 0.000 2.441 168 K HA -0.146 4.179 4.320 0.008 0.000 0.273 168 K C 0.523 176.897 176.600 -0.377 0.000 1.090 168 K CA 1.874 57.909 56.287 -0.420 0.000 1.158 168 K CB 0.304 32.502 32.500 -0.502 0.000 0.847 168 K HN 0.543 nan 8.250 nan 0.000 0.483 169 D N 2.467 122.763 120.400 -0.174 0.000 3.079 169 D HA -0.259 4.386 4.640 0.008 0.000 0.214 169 D C 0.106 176.410 176.300 0.006 0.000 1.145 169 D CA 1.217 55.163 54.000 -0.090 0.000 0.958 169 D CB -1.510 39.224 40.800 -0.110 0.000 1.117 169 D HN 0.911 nan 8.370 nan 0.000 0.416 170 A N -0.218 122.647 122.820 0.076 0.000 2.665 170 A HA -0.316 4.010 4.320 0.008 0.000 0.301 170 A C 0.431 178.244 177.584 0.382 0.000 1.509 170 A CA 1.190 53.389 52.037 0.271 0.000 0.789 170 A CB -1.591 17.520 19.000 0.184 0.000 1.024 170 A HN 0.442 nan 8.150 nan 0.000 0.460 171 N N 0.180 119.039 118.700 0.264 0.000 2.399 171 N HA 0.138 4.883 4.740 0.008 0.000 0.259 171 N C 0.952 176.640 175.510 0.296 0.000 1.160 171 N CA 0.645 53.799 53.050 0.174 0.000 0.946 171 N CB 0.780 39.257 38.487 -0.017 0.000 1.156 171 N HN 0.661 nan 8.380 nan 0.000 0.489 172 K N 3.020 123.397 120.400 -0.037 0.000 2.026 172 K HA -0.103 4.222 4.320 0.008 0.000 0.208 172 K C 1.144 177.231 176.600 -0.854 0.000 1.048 172 K CA 1.194 57.080 56.287 -0.669 0.000 0.929 172 K CB 0.209 31.994 32.500 -1.191 0.000 0.713 172 K HN 0.491 nan 8.250 nan 0.000 0.439 173 Q N 0.332 119.821 119.800 -0.519 0.000 2.230 173 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 173 Q C 1.830 177.740 176.000 -0.150 0.000 0.963 173 Q CA 1.201 56.775 55.803 -0.381 0.000 0.866 173 Q CB 0.079 28.716 28.738 -0.169 0.000 0.931 173 Q HN 0.380 nan 8.270 nan 0.000 0.452 174 E N 0.020 120.230 120.200 0.017 0.000 2.107 174 E HA -0.156 4.199 4.350 0.008 0.000 0.191 174 E C 1.691 178.477 176.600 0.309 0.000 0.982 174 E CA 0.616 57.131 56.400 0.192 0.000 0.809 174 E CB -0.231 29.607 29.700 0.230 0.000 0.756 174 E HN 0.340 nan 8.360 nan 0.000 0.459 175 Y N -0.022 120.389 120.300 0.185 0.000 2.181 175 Y HA -0.165 4.390 4.550 0.008 0.000 0.288 175 Y C 1.669 177.584 175.900 0.025 0.000 1.146 175 Y CA 1.765 59.778 58.100 -0.146 0.000 1.164 175 Y CB -0.475 37.857 38.460 -0.213 0.000 0.982 175 Y HN 0.104 nan 8.280 nan 0.000 0.515 176 F N 0.310 120.030 119.950 -0.384 0.000 2.171 176 F HA -0.217 4.315 4.527 0.008 0.000 0.300 176 F C 2.545 178.070 175.800 -0.457 0.000 1.090 176 F CA 1.144 58.697 58.000 -0.745 0.000 1.293 176 F CB -0.225 37.902 39.000 -1.455 0.000 1.013 176 F HN 0.037 nan 8.300 nan 0.000 0.486 177 K N 1.067 121.415 120.400 -0.087 0.000 2.025 177 K HA -0.212 4.113 4.320 0.008 0.000 0.207 177 K C 2.065 178.592 176.600 -0.122 0.000 1.049 177 K CA 1.113 57.351 56.287 -0.082 0.000 0.933 177 K CB -0.349 32.012 32.500 -0.232 0.000 0.714 177 K HN 0.150 nan 8.250 nan 0.000 0.438 178 L N 0.689 121.846 121.223 -0.109 0.000 2.043 178 L HA -0.219 4.126 4.340 0.008 0.000 0.212 178 L C 2.216 179.030 176.870 -0.094 0.000 1.075 178 L CA 1.809 56.600 54.840 -0.081 0.000 0.752 178 L CB -0.721 41.142 42.059 -0.327 0.000 0.891 178 L HN 0.329 nan 8.230 nan 0.000 0.432 179 Y N 0.539 120.646 120.300 -0.322 0.000 2.089 179 Y HA -0.310 4.245 4.550 0.009 0.000 0.282 179 Y C 2.660 178.581 175.900 0.035 0.000 1.139 179 Y CA 2.240 60.240 58.100 -0.168 0.000 1.123 179 Y CB -0.457 37.855 38.460 -0.246 0.000 0.980 179 Y HN 0.486 nan 8.280 nan 0.000 0.493 180 E N -0.359 119.956 120.200 0.193 0.000 2.065 180 E HA -0.251 4.104 4.350 0.008 0.000 0.201 180 E C 2.029 178.624 176.600 -0.009 0.000 1.016 180 E CA 2.568 59.063 56.400 0.157 0.000 0.818 180 E CB -0.465 29.410 29.700 0.292 0.000 0.749 180 E HN 0.353 nan 8.360 nan 0.000 0.453 181 V N 0.570 120.498 119.914 0.023 0.000 2.407 181 V HA -0.246 3.879 4.120 0.008 0.000 0.248 181 V C 2.380 178.513 176.094 0.064 0.000 1.055 181 V CA 2.161 64.506 62.300 0.075 0.000 1.049 181 V CB -0.731 31.210 31.823 0.197 0.000 0.662 181 V HN 0.430 nan 8.190 nan 0.000 0.455 182 T N 0.422 115.005 114.554 0.048 0.000 2.770 182 T HA -0.083 4.272 4.350 0.008 0.000 0.263 182 T C 2.107 176.688 174.700 -0.200 0.000 1.039 182 T CA 1.474 63.568 62.100 -0.010 0.000 1.142 182 T CB -0.437 68.507 68.868 0.127 0.000 0.868 182 T HN 0.545 nan 8.240 nan 0.000 0.435 183 A N 1.805 124.394 122.820 -0.385 0.000 1.933 183 A HA -0.117 4.209 4.320 0.008 0.000 0.218 183 A C 2.387 179.863 177.584 -0.180 0.000 1.175 183 A CA 1.367 53.182 52.037 -0.369 0.000 0.628 183 A CB -0.471 18.149 19.000 -0.634 0.000 0.814 183 A HN 0.379 nan 8.150 nan 0.000 0.444 184 R N -0.818 119.601 120.500 -0.136 0.000 2.115 184 R HA 0.040 4.385 4.340 0.008 0.000 0.226 184 R C 2.471 178.716 176.300 -0.092 0.000 1.100 184 R CA 0.920 56.969 56.100 -0.084 0.000 0.980 184 R CB -0.353 29.917 30.300 -0.050 0.000 0.875 184 R HN 0.518 nan 8.270 nan 0.000 0.445 185 A N 0.752 123.508 122.820 -0.108 0.000 1.877 185 A HA -0.116 4.209 4.320 0.008 0.000 0.216 185 A C 2.308 179.793 177.584 -0.165 0.000 1.186 185 A CA 1.338 53.295 52.037 -0.133 0.000 0.620 185 A CB -0.591 18.308 19.000 -0.168 0.000 0.822 185 A HN 0.092 nan 8.150 nan 0.000 0.443 186 V N 0.509 120.308 119.914 -0.192 0.000 2.287 186 V HA -0.254 3.871 4.120 0.008 0.000 0.248 186 V C 2.508 178.501 176.094 -0.169 0.000 1.053 186 V CA 2.246 64.418 62.300 -0.213 0.000 1.027 186 V CB -0.602 31.091 31.823 -0.217 0.000 0.646 186 V HN 0.408 nan 8.190 nan 0.000 0.447 187 K N 0.749 121.074 120.400 -0.126 0.000 2.211 187 K HA -0.060 4.266 4.320 0.008 0.000 0.203 187 K C 2.438 178.977 176.600 -0.102 0.000 1.050 187 K CA 1.530 57.756 56.287 -0.101 0.000 0.945 187 K CB -0.702 31.755 32.500 -0.071 0.000 0.732 187 K HN 0.691 nan 8.250 nan 0.000 0.451 188 S N 0.130 115.771 115.700 -0.098 0.000 2.423 188 S HA -0.071 4.404 4.470 0.008 0.000 0.231 188 S C 2.094 176.638 174.600 -0.093 0.000 1.014 188 S CA 0.998 59.147 58.200 -0.086 0.000 0.965 188 S CB -0.382 62.773 63.200 -0.075 0.000 0.785 188 S HN -0.022 nan 8.310 nan 0.000 0.495 189 V N 1.124 120.972 119.914 -0.110 0.000 2.446 189 V HA 0.213 4.338 4.120 0.008 0.000 0.244 189 V C 0.538 176.569 176.094 -0.105 0.000 1.039 189 V CA 1.340 63.576 62.300 -0.106 0.000 1.045 189 V CB -0.609 31.143 31.823 -0.118 0.000 0.681 189 V HN 0.603 nan 8.190 nan 0.000 0.459 190 D N -1.446 118.883 120.400 -0.119 0.000 2.931 190 D HA 0.286 4.931 4.640 0.008 0.000 0.215 190 D C -2.326 173.885 176.300 -0.148 0.000 1.297 190 D CA -1.131 52.792 54.000 -0.128 0.000 0.892 190 D CB 2.311 43.055 40.800 -0.093 0.000 1.642 190 D HN -0.082 nan 8.370 nan 0.000 0.560 191 P HA -0.096 nan 4.420 nan 0.000 0.230 191 P C 0.489 177.699 177.300 -0.151 0.000 1.158 191 P CA 0.787 63.752 63.100 -0.224 0.000 0.769 191 P CB 0.213 31.732 31.700 -0.303 0.000 0.807 192 H N -0.901 118.175 119.070 0.010 0.000 2.539 192 H HA 0.241 4.802 4.556 0.008 0.000 0.269 192 H C 0.926 176.294 175.328 0.067 0.000 0.980 192 H CA -0.298 55.772 56.048 0.036 0.000 1.152 192 H CB -0.374 29.405 29.762 0.028 0.000 1.407 192 H HN 0.174 nan 8.280 nan 0.000 0.564 193 L N 2.310 123.610 121.223 0.129 0.000 2.410 193 L HA 0.055 4.400 4.340 0.008 0.000 0.273 193 L C 0.410 177.409 176.870 0.216 0.000 1.144 193 L CA -0.121 54.806 54.840 0.146 0.000 0.863 193 L CB 0.611 42.619 42.059 -0.086 0.000 1.140 193 L HN -0.085 nan 8.230 nan 0.000 0.463 194 Q N 3.751 123.784 119.800 0.388 0.000 2.361 194 Q HA 0.300 4.645 4.340 0.008 0.000 0.250 194 Q C -0.469 175.887 176.000 0.595 0.000 1.023 194 Q CA -0.093 55.964 55.803 0.423 0.000 0.915 194 Q CB 2.001 30.969 28.738 0.383 0.000 1.238 194 Q HN 0.432 nan 8.270 nan 0.000 0.451 195 V N 1.725 121.860 119.914 0.368 0.000 2.667 195 V HA 0.956 5.081 4.120 0.008 0.000 0.308 195 V C -0.180 175.803 176.094 -0.185 0.000 1.048 195 V CA -0.193 62.276 62.300 0.281 0.000 0.928 195 V CB 1.899 33.834 31.823 0.188 0.000 1.004 195 V HN 0.856 nan 8.190 nan 0.000 0.444 196 G N 2.684 111.220 108.800 -0.440 0.000 2.600 196 G HA2 0.815 4.780 3.960 0.008 0.000 0.293 196 G HA3 0.815 4.780 3.960 0.008 0.000 0.293 196 G C -0.566 174.272 174.900 -0.104 0.000 1.408 196 G CA -0.003 44.528 45.100 -0.948 0.000 0.782 196 G HN 1.476 nan 8.290 nan 0.000 0.482 197 G N -1.491 107.231 108.800 -0.130 0.000 2.427 197 G HA2 0.675 4.640 3.960 0.008 0.000 0.306 197 G HA3 0.675 4.640 3.960 0.008 0.000 0.306 197 G C -2.808 171.812 174.900 -0.467 0.000 1.280 197 G CA 0.022 45.014 45.100 -0.182 0.000 0.837 197 G HN 0.560 nan 8.290 nan 0.000 0.482 198 P HA 0.323 nan 4.420 nan 0.000 0.263 198 P C 0.778 177.854 177.300 -0.373 0.000 1.448 198 P CA 1.044 63.784 63.100 -0.600 0.000 0.983 198 P CB 0.838 32.157 31.700 -0.635 0.000 1.481 199 A N 0.358 123.019 122.820 -0.265 0.000 2.847 199 A HA -0.215 4.110 4.320 0.008 0.000 0.263 199 A C 0.536 177.720 177.584 -0.668 0.000 1.391 199 A CA 0.858 52.669 52.037 -0.376 0.000 0.866 199 A CB -2.775 16.096 19.000 -0.215 0.000 1.057 199 A HN 0.529 nan 8.150 nan 0.000 0.673 200 I N -1.868 118.392 120.570 -0.517 0.000 2.720 200 I HA 0.540 4.715 4.170 0.008 0.000 0.287 200 I C 1.176 177.032 176.117 -0.435 0.000 1.090 200 I CA -0.761 60.233 61.300 -0.509 0.000 1.384 200 I CB 0.694 38.432 38.000 -0.437 0.000 1.420 200 I HN 0.661 nan 8.210 nan 0.000 0.575 201 C N 3.273 122.378 119.300 -0.326 0.000 2.563 201 C HA 0.741 5.206 4.460 0.008 0.000 0.358 201 C C 1.233 176.174 174.990 -0.082 0.000 1.336 201 C CA -0.260 58.691 59.018 -0.113 0.000 2.454 201 C CB -0.254 27.444 27.740 -0.070 0.000 2.448 201 C HN 1.079 nan 8.230 nan 0.000 0.670 202 G N -0.430 108.387 108.800 0.028 0.000 2.683 202 G HA2 0.472 4.438 3.960 0.008 0.000 0.260 202 G HA3 0.472 4.438 3.960 0.008 0.000 0.260 202 G C 1.077 175.984 174.900 0.010 0.000 1.238 202 G CA 0.162 45.288 45.100 0.042 0.000 0.934 202 G HN 2.578 nan 8.290 nan 0.000 0.534 203 G N -2.051 106.770 108.800 0.034 0.000 2.147 203 G HA2 -0.048 3.917 3.960 0.008 0.000 0.244 203 G HA3 -0.048 3.917 3.960 0.008 0.000 0.244 203 G C 0.478 175.394 174.900 0.027 0.000 1.005 203 G CA 0.871 45.992 45.100 0.034 0.000 0.713 203 G HN 1.656 nan 8.290 nan 0.000 0.515 204 S N -0.974 114.745 115.700 0.031 0.000 2.690 204 S HA 0.221 4.696 4.470 0.008 0.000 0.227 204 S C 0.580 175.277 174.600 0.161 0.000 0.750 204 S CA 0.296 58.535 58.200 0.066 0.000 1.015 204 S CB -0.040 63.083 63.200 -0.129 0.000 1.556 204 S HN 0.223 nan 8.310 nan 0.000 0.487 205 D N 1.984 122.472 120.400 0.146 0.000 2.355 205 D HA -0.043 4.602 4.640 0.008 0.000 0.218 205 D C 2.148 178.576 176.300 0.212 0.000 1.004 205 D CA 0.381 54.478 54.000 0.162 0.000 0.880 205 D CB 0.196 41.062 40.800 0.109 0.000 0.911 205 D HN 0.711 nan 8.370 nan 0.000 0.528 206 E N 0.151 120.486 120.200 0.225 0.000 2.219 206 E HA -0.223 4.132 4.350 0.008 0.000 0.198 206 E C 1.667 178.428 176.600 0.269 0.000 0.998 206 E CA 0.705 57.229 56.400 0.207 0.000 0.818 206 E CB -0.833 28.964 29.700 0.161 0.000 0.741 206 E HN 0.347 nan 8.360 nan 0.000 0.477 207 W N 1.287 122.657 121.300 0.118 0.000 2.325 207 W HA -0.054 4.611 4.660 0.008 0.000 0.299 207 W C 2.480 179.129 176.519 0.215 0.000 1.215 207 W CA 1.332 58.778 57.345 0.169 0.000 1.244 207 W CB -0.478 29.030 29.460 0.081 0.000 1.140 207 W HN 0.048 nan 8.180 nan 0.000 0.523 208 I N -0.933 119.862 120.570 0.375 0.000 2.252 208 I HA -0.300 3.875 4.170 0.008 0.000 0.245 208 I C 2.296 178.581 176.117 0.281 0.000 1.102 208 I CA 1.570 63.049 61.300 0.298 0.000 1.385 208 I CB -0.866 37.253 38.000 0.199 0.000 1.064 208 I HN -0.151 nan 8.210 nan 0.000 0.414 209 T N 0.024 114.713 114.554 0.225 0.000 2.746 209 T HA -0.175 4.180 4.350 0.008 0.000 0.267 209 T C 1.491 176.309 174.700 0.197 0.000 1.039 209 T CA 1.565 63.777 62.100 0.187 0.000 1.142 209 T CB -0.266 68.692 68.868 0.149 0.000 0.866 209 T HN 0.295 nan 8.240 nan 0.000 0.444 210 D N 0.382 120.907 120.400 0.209 0.000 2.178 210 D HA -0.012 4.633 4.640 0.008 0.000 0.202 210 D C 1.664 178.017 176.300 0.087 0.000 0.974 210 D CA 0.535 54.658 54.000 0.205 0.000 0.841 210 D CB -0.382 40.553 40.800 0.225 0.000 0.953 210 D HN 0.337 nan 8.370 nan 0.000 0.478 211 F N 1.313 121.203 119.950 -0.100 0.000 2.146 211 F HA -0.058 4.474 4.527 0.008 0.000 0.298 211 F C 1.990 177.644 175.800 -0.243 0.000 1.096 211 F CA 1.088 58.813 58.000 -0.458 0.000 1.275 211 F CB -0.290 38.634 39.000 -0.127 0.000 1.008 211 F HN -0.130 nan 8.300 nan 0.000 0.480 212 L N -0.813 120.334 121.223 -0.127 0.000 2.156 212 L HA -0.174 4.171 4.340 0.008 0.000 0.208 212 L C 2.581 179.476 176.870 0.042 0.000 1.095 212 L CA 1.064 55.841 54.840 -0.104 0.000 0.770 212 L CB -0.985 41.153 42.059 0.132 0.000 0.914 212 L HN 0.257 nan 8.230 nan 0.000 0.439 213 H N -0.089 118.983 119.070 0.003 0.000 2.363 213 H HA -0.196 4.365 4.556 0.008 0.000 0.301 213 H C 2.120 177.433 175.328 -0.025 0.000 1.074 213 H CA 1.621 57.673 56.048 0.007 0.000 1.354 213 H CB -0.019 29.758 29.762 0.025 0.000 1.397 213 H HN 0.308 nan 8.280 nan 0.000 0.516 214 F N 0.708 120.605 119.950 -0.088 0.000 2.134 214 F HA -0.224 4.308 4.527 0.008 0.000 0.299 214 F C 2.595 178.265 175.800 -0.218 0.000 1.097 214 F CA 1.573 59.462 58.000 -0.185 0.000 1.264 214 F CB -0.765 37.924 39.000 -0.518 0.000 1.001 214 F HN 0.138 nan 8.300 nan 0.000 0.479 215 C N 0.562 119.739 119.300 -0.205 0.000 2.440 215 C HA -0.025 4.440 4.460 0.008 0.000 0.278 215 C C 3.151 178.111 174.990 -0.051 0.000 1.295 215 C CA 1.056 59.929 59.018 -0.242 0.000 1.738 215 C CB -1.758 25.688 27.740 -0.489 0.000 1.987 215 C HN 0.678 nan 8.230 nan 0.000 0.492 216 A N 0.340 123.185 122.820 0.042 0.000 1.854 216 A HA -0.199 4.126 4.320 0.008 0.000 0.214 216 A C 2.128 179.595 177.584 -0.194 0.000 1.192 216 A CA 1.729 53.706 52.037 -0.100 0.000 0.611 216 A CB -0.789 17.999 19.000 -0.355 0.000 0.832 216 A HN 0.675 nan 8.150 nan 0.000 0.442 217 E N -0.133 119.933 120.200 -0.223 0.000 2.097 217 E HA -0.218 4.137 4.350 0.008 0.000 0.196 217 E C 1.794 178.281 176.600 -0.187 0.000 1.000 217 E CA 1.334 57.640 56.400 -0.156 0.000 0.804 217 E CB -0.086 29.598 29.700 -0.027 0.000 0.740 217 E HN 0.571 nan 8.360 nan 0.000 0.454 218 R N -0.270 120.046 120.500 -0.307 0.000 2.334 218 R HA 0.214 4.560 4.340 0.008 0.000 0.216 218 R C -0.009 176.156 176.300 -0.225 0.000 0.905 218 R CA 0.004 55.910 56.100 -0.324 0.000 1.064 218 R CB 0.231 30.175 30.300 -0.593 0.000 1.046 218 R HN 0.099 nan 8.270 nan 0.000 0.508 219 R N 0.515 120.917 120.500 -0.164 0.000 3.264 219 R HA -0.122 4.223 4.340 0.008 0.000 0.251 219 R C -0.864 175.400 176.300 -0.061 0.000 0.971 219 R CA 0.287 56.341 56.100 -0.077 0.000 0.658 219 R CB -1.958 28.303 30.300 -0.065 0.000 1.095 219 R HN -0.018 nan 8.270 nan 0.000 0.443 220 V N 1.727 121.597 119.914 -0.074 0.000 2.439 220 V HA 0.315 4.440 4.120 0.008 0.000 0.282 220 V C -1.296 174.811 176.094 0.021 0.000 1.039 220 V CA -1.729 60.560 62.300 -0.018 0.000 0.913 220 V CB 1.503 33.339 31.823 0.022 0.000 0.983 220 V HN 0.112 nan 8.190 nan 0.000 0.460 221 P HA 0.279 nan 4.420 nan 0.000 0.268 221 P C -1.032 176.290 177.300 0.037 0.000 1.205 221 P CA 0.052 63.170 63.100 0.030 0.000 0.771 221 P CB 0.949 32.663 31.700 0.024 0.000 0.858 222 V N 0.655 120.510 119.914 -0.098 0.000 2.851 222 V HA 0.368 4.493 4.120 0.008 0.000 0.307 222 V C -0.103 175.912 176.094 -0.131 0.000 1.129 222 V CA -0.538 61.663 62.300 -0.165 0.000 0.932 222 V CB 2.343 33.825 31.823 -0.569 0.000 1.024 222 V HN 0.441 nan 8.190 nan 0.000 0.426 223 D N 2.068 122.449 120.400 -0.033 0.000 2.498 223 D HA 0.258 4.903 4.640 0.008 0.000 0.223 223 D C -0.099 176.358 176.300 0.263 0.000 1.125 223 D CA 0.812 54.885 54.000 0.121 0.000 0.835 223 D CB 1.634 42.570 40.800 0.228 0.000 1.086 223 D HN 0.593 nan 8.370 nan 0.000 0.510 224 F N -0.857 119.182 119.950 0.148 0.000 2.686 224 F HA 0.622 5.154 4.527 0.008 0.000 0.311 224 F C -1.482 174.420 175.800 0.170 0.000 1.128 224 F CA -1.382 56.704 58.000 0.143 0.000 0.946 224 F CB 1.024 40.171 39.000 0.245 0.000 1.336 224 F HN -0.385 nan 8.300 nan 0.000 0.457 225 V N 2.035 122.171 119.914 0.370 0.000 2.459 225 V HA 0.724 4.850 4.120 0.008 0.000 0.295 225 V C -0.447 175.854 176.094 0.344 0.000 1.029 225 V CA -0.334 62.122 62.300 0.260 0.000 0.874 225 V CB 1.489 33.408 31.823 0.160 0.000 0.985 225 V HN 1.041 nan 8.190 nan 0.000 0.438 226 S N 5.433 121.289 115.700 0.261 0.000 2.566 226 S HA 0.920 5.395 4.470 0.008 0.000 0.298 226 S C -0.759 173.854 174.600 0.022 0.000 1.083 226 S CA -0.897 57.431 58.200 0.213 0.000 0.978 226 S CB 2.768 66.163 63.200 0.326 0.000 1.073 226 S HN 0.647 nan 8.310 nan 0.000 0.491 227 R N 0.606 121.115 120.500 0.014 0.000 2.634 227 R HA 0.320 4.665 4.340 0.008 0.000 0.263 227 R C -1.860 174.503 176.300 0.104 0.000 1.060 227 R CA -0.360 55.718 56.100 -0.037 0.000 0.898 227 R CB 1.624 31.915 30.300 -0.015 0.000 1.253 227 R HN 1.042 nan 8.270 nan 0.000 0.461 228 H N 0.333 119.354 119.070 -0.082 0.000 2.472 228 H HA 0.734 5.295 4.556 0.008 0.000 0.338 228 H C -0.562 174.760 175.328 -0.011 0.000 1.133 228 H CA -0.968 55.026 56.048 -0.091 0.000 1.216 228 H CB 2.187 31.898 29.762 -0.085 0.000 1.497 228 H HN 0.604 nan 8.280 nan 0.000 0.500 229 A N 3.337 126.183 122.820 0.044 0.000 2.359 229 A HA 0.573 4.898 4.320 0.008 0.000 0.303 229 A C -1.769 175.750 177.584 -0.108 0.000 1.066 229 A CA -0.479 51.631 52.037 0.122 0.000 0.730 229 A CB 0.646 19.850 19.000 0.340 0.000 1.211 229 A HN 0.614 nan 8.150 nan 0.000 0.439 230 Y N -0.131 120.316 120.300 0.245 0.000 2.638 230 Y HA 0.596 5.151 4.550 0.008 0.000 0.339 230 Y C 1.250 177.274 175.900 0.206 0.000 1.084 230 Y CA -0.034 58.214 58.100 0.246 0.000 1.068 230 Y CB 2.456 41.106 38.460 0.317 0.000 1.294 230 Y HN 0.637 nan 8.280 nan 0.000 0.480 231 T N -3.752 111.004 114.554 0.337 0.000 3.111 231 T HA 0.171 4.526 4.350 0.008 0.000 0.284 231 T C -0.093 174.686 174.700 0.132 0.000 0.983 231 T CA -0.188 62.042 62.100 0.218 0.000 0.900 231 T CB -0.433 68.577 68.868 0.236 0.000 1.132 231 T HN 0.474 nan 8.240 nan 0.000 0.531 232 S N 1.177 116.935 115.700 0.096 0.000 2.513 232 S HA 0.604 5.079 4.470 0.008 0.000 0.276 232 S C -0.160 174.454 174.600 0.022 0.000 1.254 232 S CA -0.850 57.317 58.200 -0.055 0.000 1.053 232 S CB 1.316 64.334 63.200 -0.303 0.000 0.958 232 S HN 0.237 nan 8.310 nan 0.000 0.491 233 K N 1.657 122.066 120.400 0.014 0.000 2.149 233 K HA 0.555 4.880 4.320 0.008 0.000 0.245 233 K C 0.639 177.277 176.600 0.063 0.000 1.024 233 K CA 0.145 56.473 56.287 0.068 0.000 0.899 233 K CB 0.186 32.709 32.500 0.038 0.000 1.038 233 K HN 0.896 nan 8.250 nan 0.000 0.496 234 A N 2.521 125.430 122.820 0.148 0.000 2.547 234 A HA 0.137 4.462 4.320 0.008 0.000 0.233 234 A C -2.085 175.554 177.584 0.091 0.000 1.067 234 A CA -0.831 51.306 52.037 0.167 0.000 0.763 234 A CB -0.715 18.377 19.000 0.153 0.000 1.007 234 A HN 0.436 nan 8.150 nan 0.000 0.506 235 P HA 0.002 nan 4.420 nan 0.000 0.260 235 P C 0.227 177.594 177.300 0.111 0.000 1.185 235 P CA 0.620 63.754 63.100 0.056 0.000 0.763 235 P CB 0.230 31.832 31.700 -0.164 0.000 0.776 236 H N 3.490 122.563 119.070 0.004 0.000 2.592 236 H HA 0.312 4.873 4.556 0.008 0.000 0.265 236 H C -0.048 175.298 175.328 0.029 0.000 0.955 236 H CA 0.374 56.430 56.048 0.013 0.000 1.175 236 H CB 0.621 30.393 29.762 0.018 0.000 1.433 236 H HN 0.283 nan 8.280 nan 0.000 0.537 237 K N 0.608 120.857 120.400 -0.251 0.000 2.523 237 K HA 0.387 4.713 4.320 0.008 0.000 0.257 237 K C -1.377 175.235 176.600 0.020 0.000 0.932 237 K CA -0.666 55.519 56.287 -0.169 0.000 0.812 237 K CB 2.324 34.696 32.500 -0.213 0.000 1.326 237 K HN 0.024 nan 8.250 nan 0.000 0.433 238 K N 1.866 122.255 120.400 -0.020 0.000 2.324 238 K HA 0.330 4.655 4.320 0.008 0.000 0.253 238 K C -0.377 176.246 176.600 0.037 0.000 0.932 238 K CA -0.747 55.521 56.287 -0.031 0.000 0.799 238 K CB 2.165 34.592 32.500 -0.122 0.000 1.154 238 K HN 0.831 nan 8.250 nan 0.000 0.425 239 T N -1.723 112.846 114.554 0.025 0.000 2.870 239 T HA 0.290 4.645 4.350 0.008 0.000 0.277 239 T C 1.211 175.896 174.700 -0.025 0.000 1.000 239 T CA -0.742 61.353 62.100 -0.008 0.000 0.982 239 T CB 0.254 69.053 68.868 -0.115 0.000 1.249 239 T HN 0.512 nan 8.240 nan 0.000 0.589 240 F N 0.528 120.466 119.950 -0.019 0.000 2.333 240 F HA 0.140 4.672 4.527 0.008 0.000 0.300 240 F C 1.747 177.524 175.800 -0.038 0.000 1.083 240 F CA 1.173 59.166 58.000 -0.012 0.000 1.395 240 F CB -0.602 38.388 39.000 -0.018 0.000 1.056 240 F HN 0.783 nan 8.300 nan 0.000 0.529 241 E N -1.259 118.437 120.200 -0.840 0.000 2.539 241 E HA 0.148 4.503 4.350 0.008 0.000 0.215 241 E C -0.541 175.840 176.600 -0.366 0.000 0.965 241 E CA -0.293 55.703 56.400 -0.672 0.000 1.019 241 E CB -0.225 28.831 29.700 -1.074 0.000 1.059 241 E HN 0.523 nan 8.360 nan 0.000 0.496 242 Y N 0.149 120.309 120.300 -0.233 0.000 2.442 242 Y HA 0.399 4.954 4.550 0.008 0.000 0.344 242 Y C -0.792 175.068 175.900 -0.067 0.000 0.976 242 Y CA -1.413 56.517 58.100 -0.284 0.000 1.040 242 Y CB 1.834 39.913 38.460 -0.634 0.000 1.228 242 Y HN -0.080 nan 8.280 nan 0.000 0.451 243 Y N 2.460 122.661 120.300 -0.164 0.000 2.328 243 Y HA 0.323 4.879 4.550 0.009 0.000 0.337 243 Y C -0.754 175.002 175.900 -0.240 0.000 1.008 243 Y CA -1.008 57.007 58.100 -0.143 0.000 1.129 243 Y CB 1.098 39.517 38.460 -0.069 0.000 1.185 243 Y HN 0.505 nan 8.280 nan 0.000 0.476 244 Y N 2.467 122.856 120.300 0.148 0.000 2.360 244 Y HA 0.413 4.969 4.550 0.009 0.000 0.337 244 Y C -0.225 175.750 175.900 0.125 0.000 1.039 244 Y CA -0.798 57.365 58.100 0.105 0.000 1.109 244 Y CB 1.711 40.290 38.460 0.198 0.000 1.201 244 Y HN 0.488 nan 8.280 nan 0.000 0.458 245 Q N 1.805 121.678 119.800 0.122 0.000 2.379 245 Q HA 0.288 4.633 4.340 0.008 0.000 0.278 245 Q C -1.367 174.528 176.000 -0.176 0.000 1.068 245 Q CA -1.070 54.701 55.803 -0.054 0.000 0.816 245 Q CB 2.827 31.497 28.738 -0.113 0.000 1.387 245 Q HN 0.613 nan 8.270 nan 0.000 0.413 246 E N 1.509 121.574 120.200 -0.225 0.000 2.374 246 E HA 0.393 4.748 4.350 0.008 0.000 0.260 246 E C -0.761 175.782 176.600 -0.095 0.000 1.101 246 E CA -0.145 56.152 56.400 -0.171 0.000 0.907 246 E CB 0.878 30.484 29.700 -0.157 0.000 1.014 246 E HN 0.300 nan 8.360 nan 0.000 0.427 247 L N 1.716 122.907 121.223 -0.054 0.000 2.381 247 L HA 0.361 4.706 4.340 0.008 0.000 0.268 247 L C 0.083 176.994 176.870 0.068 0.000 0.997 247 L CA -1.093 53.746 54.840 -0.001 0.000 0.818 247 L CB 1.596 43.639 42.059 -0.026 0.000 1.310 247 L HN 0.367 nan 8.230 nan 0.000 0.416 248 E N 2.502 122.766 120.200 0.107 0.000 2.374 248 E HA 0.301 4.656 4.350 0.008 0.000 0.260 248 E C -2.298 174.425 176.600 0.204 0.000 1.101 248 E CA -1.624 54.848 56.400 0.121 0.000 0.907 248 E CB 0.543 30.307 29.700 0.106 0.000 1.014 248 E HN 0.276 nan 8.360 nan 0.000 0.427 249 P HA 0.069 nan 4.420 nan 0.000 0.273 249 P C -2.043 175.212 177.300 -0.075 0.000 1.250 249 P CA -1.164 61.961 63.100 0.041 0.000 0.793 249 P CB -0.225 31.468 31.700 -0.011 0.000 1.011 250 P HA -0.207 nan 4.420 nan 0.000 0.216 250 P C 1.583 178.753 177.300 -0.216 0.000 1.154 250 P CA 1.543 64.348 63.100 -0.492 0.000 0.865 250 P CB -0.160 31.200 31.700 -0.566 0.000 0.789 251 E N -0.198 119.913 120.200 -0.148 0.000 2.114 251 E HA -0.268 4.087 4.350 0.008 0.000 0.199 251 E C 1.789 178.328 176.600 -0.101 0.000 1.008 251 E CA 1.696 58.032 56.400 -0.107 0.000 0.810 251 E CB -0.775 28.886 29.700 -0.065 0.000 0.739 251 E HN 0.309 nan 8.360 nan 0.000 0.456 252 D N -0.217 120.150 120.400 -0.055 0.000 2.116 252 D HA -0.185 4.460 4.640 0.008 0.000 0.193 252 D C 2.190 178.455 176.300 -0.059 0.000 0.998 252 D CA 1.653 55.639 54.000 -0.024 0.000 0.836 252 D CB -0.095 40.728 40.800 0.039 0.000 0.951 252 D HN 0.122 nan 8.370 nan 0.000 0.449 253 M N -0.372 119.173 119.600 -0.092 0.000 2.132 253 M HA -0.098 4.387 4.480 0.008 0.000 0.263 253 M C 1.910 177.894 176.300 -0.527 0.000 1.065 253 M CA 1.168 56.331 55.300 -0.228 0.000 1.122 253 M CB -0.022 32.446 32.600 -0.218 0.000 1.365 253 M HN 0.152 nan 8.290 nan 0.000 0.411 254 L N -0.207 120.724 121.223 -0.486 0.000 2.131 254 L HA -0.200 4.146 4.340 0.008 0.000 0.210 254 L C 2.248 178.909 176.870 -0.347 0.000 1.092 254 L CA 0.974 55.528 54.840 -0.477 0.000 0.759 254 L CB -0.614 41.294 42.059 -0.253 0.000 0.903 254 L HN 0.287 nan 8.230 nan 0.000 0.435 255 E N 0.084 120.144 120.200 -0.233 0.000 2.107 255 E HA -0.177 4.178 4.350 0.008 0.000 0.191 255 E C 2.213 178.760 176.600 -0.089 0.000 0.982 255 E CA 1.024 57.324 56.400 -0.167 0.000 0.809 255 E CB 0.034 29.674 29.700 -0.100 0.000 0.756 255 E HN 0.423 nan 8.360 nan 0.000 0.459 256 Q N -0.848 118.934 119.800 -0.031 0.000 2.050 256 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 256 Q C 1.867 177.980 176.000 0.189 0.000 0.980 256 Q CA 1.368 57.222 55.803 0.086 0.000 0.840 256 Q CB -0.263 28.561 28.738 0.143 0.000 0.898 256 Q HN 0.281 nan 8.270 nan 0.000 0.424 257 F N 1.265 121.150 119.950 -0.108 0.000 2.095 257 F HA -0.197 4.336 4.527 0.009 0.000 0.298 257 F C 2.277 177.990 175.800 -0.146 0.000 1.104 257 F CA 1.242 59.180 58.000 -0.103 0.000 1.232 257 F CB -0.701 38.245 39.000 -0.090 0.000 0.987 257 F HN 0.019 nan 8.300 nan 0.000 0.475 258 K N -0.473 119.845 120.400 -0.136 0.000 2.097 258 K HA -0.121 4.204 4.320 0.008 0.000 0.205 258 K C 1.981 178.521 176.600 -0.100 0.000 1.050 258 K CA 1.648 57.754 56.287 -0.301 0.000 0.938 258 K CB -0.147 31.993 32.500 -0.599 0.000 0.718 258 K HN 0.180 nan 8.250 nan 0.000 0.442 259 T N 0.452 114.972 114.554 -0.056 0.000 2.777 259 T HA -0.089 4.266 4.350 0.008 0.000 0.266 259 T C 1.794 176.506 174.700 0.021 0.000 1.040 259 T CA 1.218 63.312 62.100 -0.010 0.000 1.141 259 T CB -0.035 68.837 68.868 0.006 0.000 0.868 259 T HN -0.026 nan 8.240 nan 0.000 0.444 260 V N 1.683 121.619 119.914 0.037 0.000 2.515 260 V HA -0.108 4.017 4.120 0.008 0.000 0.250 260 V C 2.615 178.733 176.094 0.039 0.000 1.058 260 V CA 1.430 63.757 62.300 0.046 0.000 1.064 260 V CB -0.556 31.294 31.823 0.045 0.000 0.675 260 V HN 0.238 nan 8.190 nan 0.000 0.461 261 R N 1.413 121.933 120.500 0.033 0.000 2.073 261 R HA -0.080 4.265 4.340 0.008 0.000 0.234 261 R C 2.174 178.495 176.300 0.035 0.000 1.134 261 R CA 2.000 58.123 56.100 0.039 0.000 0.952 261 R CB -1.073 29.268 30.300 0.068 0.000 0.850 261 R HN 0.409 nan 8.270 nan 0.000 0.433 262 A N 0.587 123.423 122.820 0.027 0.000 1.883 262 A HA -0.121 4.204 4.320 0.008 0.000 0.217 262 A C 2.326 179.928 177.584 0.030 0.000 1.186 262 A CA 1.691 53.742 52.037 0.023 0.000 0.624 262 A CB -0.746 18.262 19.000 0.013 0.000 0.822 262 A HN 0.368 nan 8.150 nan 0.000 0.444 263 L N -0.610 120.638 121.223 0.042 0.000 2.083 263 L HA -0.191 4.154 4.340 0.008 0.000 0.209 263 L C 2.436 179.345 176.870 0.065 0.000 1.083 263 L CA 1.163 56.038 54.840 0.058 0.000 0.752 263 L CB -0.476 41.627 42.059 0.075 0.000 0.899 263 L HN 0.400 nan 8.230 nan 0.000 0.433 264 I N -0.779 119.827 120.570 0.061 0.000 2.226 264 I HA -0.256 3.919 4.170 0.008 0.000 0.245 264 I C 2.628 178.764 176.117 0.032 0.000 1.100 264 I CA 1.070 62.409 61.300 0.065 0.000 1.374 264 I CB -0.347 37.690 38.000 0.062 0.000 1.057 264 I HN 0.212 nan 8.210 nan 0.000 0.413 265 R N 0.620 121.124 120.500 0.008 0.000 2.152 265 R HA -0.165 4.180 4.340 0.008 0.000 0.232 265 R C 1.823 178.105 176.300 -0.030 0.000 1.117 265 R CA 1.095 57.176 56.100 -0.032 0.000 0.981 265 R CB -0.358 29.929 30.300 -0.021 0.000 0.870 265 R HN 0.507 nan 8.270 nan 0.000 0.451 266 Q N 0.410 120.211 119.800 0.001 0.000 2.360 266 Q HA 0.030 4.375 4.340 0.008 0.000 0.202 266 Q C 0.524 176.532 176.000 0.014 0.000 0.915 266 Q CA 0.033 55.840 55.803 0.006 0.000 0.943 266 Q CB 0.736 29.488 28.738 0.023 0.000 1.064 266 Q HN 0.202 nan 8.270 nan 0.000 0.511 267 S N -0.583 115.132 115.700 0.025 0.000 2.681 267 S HA 0.276 4.751 4.470 0.008 0.000 0.270 267 S C -1.927 172.661 174.600 -0.019 0.000 1.209 267 S CA -1.284 56.943 58.200 0.044 0.000 0.988 267 S CB 0.741 64.007 63.200 0.110 0.000 1.006 267 S HN -0.163 nan 8.310 nan 0.000 0.558 268 P HA 0.104 nan 4.420 nan 0.000 0.225 268 P C -0.409 176.624 177.300 -0.445 0.000 1.148 268 P CA 0.920 63.852 63.100 -0.280 0.000 0.779 268 P CB -0.157 31.293 31.700 -0.417 0.000 0.780 269 F N -0.163 119.751 119.950 -0.060 0.000 2.438 269 F HA 0.310 4.842 4.527 0.009 0.000 0.315 269 F C -1.376 174.402 175.800 -0.037 0.000 1.258 269 F CA -2.291 55.694 58.000 -0.026 0.000 1.180 269 F CB 0.674 39.662 39.000 -0.020 0.000 1.412 269 F HN -0.055 nan 8.300 nan 0.000 0.544 270 P HA -0.180 nan 4.420 nan 0.000 0.222 270 P C 0.882 178.036 177.300 -0.243 0.000 1.147 270 P CA 1.629 64.624 63.100 -0.175 0.000 0.790 270 P CB 0.146 31.634 31.700 -0.354 0.000 0.780 271 H N -1.312 117.814 119.070 0.093 0.000 2.586 271 H HA 0.241 4.802 4.556 0.008 0.000 0.273 271 H C 1.038 176.412 175.328 0.078 0.000 0.997 271 H CA -0.372 55.720 56.048 0.073 0.000 1.177 271 H CB 0.123 29.923 29.762 0.063 0.000 1.471 271 H HN 0.163 nan 8.280 nan 0.000 0.538 272 L N 3.356 124.690 121.223 0.185 0.000 2.525 272 L HA 0.030 4.375 4.340 0.008 0.000 0.278 272 L C -1.816 175.100 176.870 0.076 0.000 1.218 272 L CA -1.474 53.450 54.840 0.140 0.000 0.878 272 L CB 0.132 42.265 42.059 0.123 0.000 1.127 272 L HN -0.077 nan 8.230 nan 0.000 0.492 273 P HA 0.095 nan 4.420 nan 0.000 0.270 273 P C -0.883 176.323 177.300 -0.157 0.000 1.223 273 P CA -0.396 62.638 63.100 -0.109 0.000 0.785 273 P CB 0.641 32.222 31.700 -0.198 0.000 0.923 274 L N 3.358 124.412 121.223 -0.281 0.000 2.345 274 L HA 0.349 4.694 4.340 0.008 0.000 0.274 274 L C -1.067 175.608 176.870 -0.325 0.000 0.999 274 L CA -0.336 54.383 54.840 -0.203 0.000 0.849 274 L CB 0.061 42.053 42.059 -0.112 0.000 1.220 274 L HN 0.353 nan 8.230 nan 0.000 0.422 275 H N 6.531 125.600 119.070 -0.001 0.000 2.556 275 H HA 0.386 4.948 4.556 0.009 0.000 0.310 275 H C -0.303 174.974 175.328 -0.085 0.000 1.057 275 H CA -0.685 55.325 56.048 -0.064 0.000 1.264 275 H CB 1.643 31.385 29.762 -0.033 0.000 1.404 275 H HN 0.403 nan 8.280 nan 0.000 0.462 276 I N 4.405 124.947 120.570 -0.046 0.000 2.278 276 I HA -0.047 4.128 4.170 0.008 0.000 0.296 276 I C 1.560 177.655 176.117 -0.036 0.000 1.121 276 I CA 0.085 61.330 61.300 -0.092 0.000 1.267 276 I CB 0.014 37.806 38.000 -0.346 0.000 1.447 276 I HN 0.554 nan 8.210 nan 0.000 0.509 277 T N 1.975 116.492 114.554 -0.063 0.000 3.148 277 T HA 0.196 4.551 4.350 0.008 0.000 0.253 277 T C 0.529 174.995 174.700 -0.389 0.000 1.134 277 T CA 0.177 62.118 62.100 -0.265 0.000 1.051 277 T CB 0.112 68.792 68.868 -0.314 0.000 0.959 277 T HN 0.567 nan 8.240 nan 0.000 0.525 278 E N 0.274 120.193 120.200 -0.468 0.000 2.321 278 E HA 0.545 4.901 4.350 0.008 0.000 0.278 278 E C -1.769 174.617 176.600 -0.356 0.000 0.902 278 E CA -1.210 54.827 56.400 -0.605 0.000 0.758 278 E CB 2.293 31.205 29.700 -1.313 0.000 1.213 278 E HN 0.525 nan 8.360 nan 0.000 0.426 279 Y N 0.867 120.900 120.300 -0.444 0.000 2.592 279 Y HA 0.693 5.248 4.550 0.008 0.000 0.334 279 Y C -1.379 174.323 175.900 -0.330 0.000 1.136 279 Y CA -0.531 57.283 58.100 -0.476 0.000 1.042 279 Y CB 1.801 40.278 38.460 0.029 0.000 1.325 279 Y HN 0.684 nan 8.280 nan 0.000 0.457 280 N N -0.662 117.882 118.700 -0.261 0.000 3.413 280 N HA 0.231 4.976 4.740 0.008 0.000 0.273 280 N C 0.004 175.686 175.510 0.286 0.000 1.458 280 N CA -0.108 52.968 53.050 0.043 0.000 0.860 280 N CB 1.178 39.725 38.487 0.101 0.000 1.556 280 N HN 0.872 nan 8.380 nan 0.000 0.475 281 T N -1.376 113.291 114.554 0.187 0.000 2.643 281 T HA 0.017 4.372 4.350 0.008 0.000 0.256 281 T C 1.110 175.869 174.700 0.098 0.000 1.061 281 T CA 0.997 63.050 62.100 -0.078 0.000 1.163 281 T CB -0.554 68.091 68.868 -0.372 0.000 0.865 281 T HN 0.369 nan 8.240 nan 0.000 0.407 282 S N 1.055 116.781 115.700 0.044 0.000 2.565 282 S HA 0.393 4.868 4.470 0.008 0.000 0.290 282 S C 0.349 175.064 174.600 0.191 0.000 1.150 282 S CA -1.003 57.145 58.200 -0.087 0.000 1.058 282 S CB 0.851 63.837 63.200 -0.357 0.000 1.032 282 S HN 0.555 nan 8.310 nan 0.000 0.510 283 Y N 2.075 122.331 120.300 -0.073 0.000 2.470 283 Y HA 0.477 5.032 4.550 0.008 0.000 0.284 283 Y C 0.648 176.677 175.900 0.215 0.000 1.188 283 Y CA -0.781 57.096 58.100 -0.372 0.000 1.269 283 Y CB -0.820 37.095 38.460 -0.908 0.000 1.094 283 Y HN 0.474 nan 8.280 nan 0.000 0.518 284 S N 2.539 118.356 115.700 0.196 0.000 2.451 284 S HA 0.414 4.889 4.470 0.008 0.000 0.301 284 S C -2.164 172.112 174.600 -0.539 0.000 1.116 284 S CA -1.843 56.343 58.200 -0.025 0.000 1.093 284 S CB 1.356 64.466 63.200 -0.149 0.000 1.017 284 S HN 0.091 nan 8.310 nan 0.000 0.482 285 P HA 0.205 nan 4.420 nan 0.000 0.255 285 P C 0.303 177.255 177.300 -0.579 0.000 1.301 285 P CA 0.198 62.612 63.100 -1.142 0.000 0.817 285 P CB -0.708 30.677 31.700 -0.526 0.000 1.259 286 I N -4.351 115.974 120.570 -0.407 0.000 3.007 286 I HA 0.441 4.616 4.170 0.008 0.000 0.333 286 I C -0.587 175.410 176.117 -0.201 0.000 1.489 286 I CA -0.649 60.514 61.300 -0.227 0.000 0.906 286 I CB 0.017 37.937 38.000 -0.133 0.000 1.702 286 I HN -0.281 nan 8.210 nan 0.000 0.548 287 N N 3.046 121.584 118.700 -0.269 0.000 2.511 287 N HA 0.416 5.161 4.740 0.008 0.000 0.249 287 N C -1.960 173.331 175.510 -0.366 0.000 0.971 287 N CA -2.157 50.705 53.050 -0.314 0.000 0.938 287 N CB 2.057 40.342 38.487 -0.337 0.000 1.131 287 N HN -0.057 nan 8.380 nan 0.000 0.505 288 P HA -0.188 nan 4.420 nan 0.000 0.219 288 P C 1.492 178.529 177.300 -0.439 0.000 1.145 288 P CA 0.644 63.522 63.100 -0.371 0.000 0.813 288 P CB 0.499 32.013 31.700 -0.310 0.000 0.771 289 V N -0.312 119.365 119.914 -0.396 0.000 2.453 289 V HA -0.293 3.832 4.120 0.008 0.000 0.252 289 V C 2.108 177.967 176.094 -0.391 0.000 1.068 289 V CA 2.024 64.077 62.300 -0.412 0.000 1.070 289 V CB -1.053 30.552 31.823 -0.363 0.000 0.664 289 V HN 0.249 nan 8.190 nan 0.000 0.461 290 H N -0.169 118.734 119.070 -0.278 0.000 2.457 290 H HA -0.095 4.467 4.556 0.009 0.000 0.297 290 H C 1.791 176.983 175.328 -0.226 0.000 1.092 290 H CA 1.648 57.573 56.048 -0.204 0.000 1.309 290 H CB -0.227 29.399 29.762 -0.228 0.000 1.382 290 H HN 0.540 nan 8.280 nan 0.000 0.535 291 D N 0.678 120.917 120.400 -0.269 0.000 2.349 291 D HA -0.018 4.627 4.640 0.008 0.000 0.224 291 D C 1.055 177.023 176.300 -0.553 0.000 1.029 291 D CA 0.330 54.101 54.000 -0.383 0.000 0.879 291 D CB 0.232 40.693 40.800 -0.566 0.000 0.906 291 D HN 0.430 nan 8.370 nan 0.000 0.528 292 T N -3.618 110.631 114.554 -0.509 0.000 2.948 292 T HA 0.627 4.982 4.350 0.008 0.000 0.285 292 T C 1.384 175.982 174.700 -0.171 0.000 1.019 292 T CA -0.429 61.379 62.100 -0.486 0.000 1.013 292 T CB 2.185 70.700 68.868 -0.589 0.000 1.117 292 T HN -0.154 nan 8.240 nan 0.000 0.533 293 A N 0.599 123.376 122.820 -0.072 0.000 1.933 293 A HA 0.046 4.371 4.320 0.008 0.000 0.218 293 A C 2.202 179.804 177.584 0.031 0.000 1.175 293 A CA 1.560 53.605 52.037 0.013 0.000 0.628 293 A CB -1.184 17.850 19.000 0.057 0.000 0.814 293 A HN 0.948 nan 8.150 nan 0.000 0.444 294 L N 0.281 121.509 121.223 0.008 0.000 2.021 294 L HA -0.288 4.057 4.340 0.008 0.000 0.215 294 L C 2.303 179.218 176.870 0.076 0.000 1.074 294 L CA 2.346 57.214 54.840 0.046 0.000 0.760 294 L CB -0.497 41.567 42.059 0.009 0.000 0.889 294 L HN 0.559 nan 8.230 nan 0.000 0.433 295 N N -0.517 118.189 118.700 0.011 0.000 2.069 295 N HA -0.250 4.496 4.740 0.008 0.000 0.191 295 N C 1.796 177.384 175.510 0.129 0.000 1.031 295 N CA 1.565 54.645 53.050 0.050 0.000 0.852 295 N CB -0.069 38.434 38.487 0.027 0.000 1.018 295 N HN 0.560 nan 8.380 nan 0.000 0.423 296 A N 1.036 123.914 122.820 0.096 0.000 1.865 296 A HA -0.049 4.276 4.320 0.008 0.000 0.217 296 A C 2.403 180.040 177.584 0.088 0.000 1.191 296 A CA 2.016 54.109 52.037 0.093 0.000 0.623 296 A CB -1.019 18.028 19.000 0.079 0.000 0.826 296 A HN 0.448 nan 8.150 nan 0.000 0.444 297 A N -1.737 121.157 122.820 0.123 0.000 1.908 297 A HA -0.159 4.166 4.320 0.008 0.000 0.218 297 A C 2.162 179.785 177.584 0.065 0.000 1.181 297 A CA 1.712 53.834 52.037 0.142 0.000 0.627 297 A CB -0.837 18.284 19.000 0.201 0.000 0.818 297 A HN 0.738 nan 8.150 nan 0.000 0.445 298 Y N -0.494 119.806 120.300 0.001 0.000 2.114 298 Y HA -0.171 4.384 4.550 0.008 0.000 0.284 298 Y C 2.065 177.922 175.900 -0.071 0.000 1.143 298 Y CA 1.904 60.001 58.100 -0.006 0.000 1.135 298 Y CB -0.153 38.332 38.460 0.042 0.000 0.980 298 Y HN 0.242 nan 8.280 nan 0.000 0.499 299 I N 0.316 121.040 120.570 0.257 0.000 2.546 299 I HA -0.220 3.955 4.170 0.008 0.000 0.255 299 I C 2.505 178.506 176.117 -0.193 0.000 1.163 299 I CA 1.218 62.626 61.300 0.181 0.000 1.457 299 I CB -0.665 37.494 38.000 0.265 0.000 1.092 299 I HN 0.342 nan 8.210 nan 0.000 0.434 300 A N 0.309 122.904 122.820 -0.374 0.000 1.908 300 A HA -0.289 4.036 4.320 0.008 0.000 0.218 300 A C 2.377 179.251 177.584 -1.183 0.000 1.181 300 A CA 1.995 53.602 52.037 -0.716 0.000 0.627 300 A CB -0.547 18.068 19.000 -0.642 0.000 0.818 300 A HN 0.309 nan 8.150 nan 0.000 0.445 301 R N 0.282 120.105 120.500 -1.129 0.000 2.080 301 R HA -0.132 4.213 4.340 0.008 0.000 0.236 301 R C 1.771 177.855 176.300 -0.359 0.000 1.137 301 R CA 2.052 57.770 56.100 -0.637 0.000 0.943 301 R CB -0.722 29.426 30.300 -0.253 0.000 0.846 301 R HN 0.468 nan 8.270 nan 0.000 0.431 302 I N 0.834 121.231 120.570 -0.289 0.000 2.179 302 I HA -0.248 3.927 4.170 0.008 0.000 0.242 302 I C 2.296 178.313 176.117 -0.167 0.000 1.088 302 I CA 1.260 62.433 61.300 -0.213 0.000 1.357 302 I CB -1.293 36.675 38.000 -0.054 0.000 1.051 302 I HN 0.198 nan 8.210 nan 0.000 0.409 303 L N 0.080 121.145 121.223 -0.262 0.000 2.127 303 L HA -0.225 4.120 4.340 0.008 0.000 0.211 303 L C 2.717 179.402 176.870 -0.308 0.000 1.089 303 L CA 1.373 55.965 54.840 -0.413 0.000 0.757 303 L CB -0.648 40.482 42.059 -1.548 0.000 0.899 303 L HN 0.263 nan 8.230 nan 0.000 0.434 304 S N -0.639 114.898 115.700 -0.272 0.000 2.383 304 S HA -0.159 4.316 4.470 0.008 0.000 0.227 304 S C 1.793 176.522 174.600 0.215 0.000 1.026 304 S CA 1.540 59.815 58.200 0.126 0.000 0.981 304 S CB 0.148 63.462 63.200 0.189 0.000 0.818 304 S HN 0.491 nan 8.310 nan 0.000 0.472 305 E N -1.284 118.950 120.200 0.057 0.000 2.441 305 E HA 0.209 4.564 4.350 0.008 0.000 0.212 305 E C 1.985 178.502 176.600 -0.138 0.000 0.840 305 E CA 0.355 56.754 56.400 -0.002 0.000 1.143 305 E CB -0.123 29.586 29.700 0.015 0.000 1.153 305 E HN 0.502 nan 8.360 nan 0.000 0.539 306 G N 1.177 109.803 108.800 -0.291 0.000 2.547 306 G HA2 -0.334 3.631 3.960 0.008 0.000 0.221 306 G HA3 -0.334 3.631 3.960 0.008 0.000 0.221 306 G C 1.472 176.127 174.900 -0.408 0.000 1.140 306 G CA 1.116 45.878 45.100 -0.563 0.000 0.760 306 G HN 0.390 nan 8.290 nan 0.000 0.583 307 G N 0.264 108.961 108.800 -0.172 0.000 2.535 307 G HA2 -0.077 3.888 3.960 0.008 0.000 0.218 307 G HA3 -0.077 3.888 3.960 0.008 0.000 0.218 307 G C 1.309 176.139 174.900 -0.116 0.000 1.122 307 G CA 1.123 46.255 45.100 0.054 0.000 0.769 307 G HN 0.365 nan 8.290 nan 0.000 0.549 308 D N -0.407 119.793 120.400 -0.334 0.000 2.219 308 D HA -0.052 4.593 4.640 0.008 0.000 0.205 308 D C 1.560 177.556 176.300 -0.506 0.000 0.970 308 D CA 0.899 54.569 54.000 -0.550 0.000 0.851 308 D CB -0.107 40.046 40.800 -1.079 0.000 0.943 308 D HN 0.618 nan 8.370 nan 0.000 0.488 309 Y N -0.681 119.622 120.300 0.005 0.000 2.535 309 Y HA 0.178 4.733 4.550 0.008 0.000 0.264 309 Y C 0.915 176.783 175.900 -0.053 0.000 1.087 309 Y CA -0.506 57.596 58.100 0.003 0.000 1.285 309 Y CB 0.849 39.348 38.460 0.065 0.000 1.200 309 Y HN -0.210 nan 8.280 nan 0.000 0.514 310 V N -3.513 116.406 119.914 0.009 0.000 3.102 310 V HA 0.401 4.526 4.120 0.008 0.000 0.312 310 V C -0.106 175.940 176.094 -0.080 0.000 1.135 310 V CA -0.880 61.360 62.300 -0.099 0.000 1.022 310 V CB 2.258 33.911 31.823 -0.283 0.000 1.056 310 V HN 0.020 nan 8.190 nan 0.000 0.436 311 D N 1.383 121.685 120.400 -0.162 0.000 2.137 311 D HA 0.060 4.705 4.640 0.008 0.000 0.202 311 D C 0.901 177.110 176.300 -0.151 0.000 0.970 311 D CA 1.799 55.672 54.000 -0.211 0.000 0.837 311 D CB 0.545 41.104 40.800 -0.401 0.000 0.981 311 D HN 0.837 nan 8.370 nan 0.000 0.475 312 S N -0.005 115.694 115.700 -0.002 0.000 2.595 312 S HA 0.620 5.095 4.470 0.008 0.000 0.281 312 S C -1.047 173.710 174.600 0.262 0.000 1.117 312 S CA -1.013 57.267 58.200 0.134 0.000 0.873 312 S CB 1.836 65.133 63.200 0.163 0.000 1.108 312 S HN 0.103 nan 8.310 nan 0.000 0.477 313 F N -1.024 118.951 119.950 0.041 0.000 2.617 313 F HA 0.763 5.296 4.527 0.009 0.000 0.325 313 F C -0.456 175.556 175.800 0.353 0.000 1.179 313 F CA -1.165 56.844 58.000 0.015 0.000 0.965 313 F CB 1.297 40.164 39.000 -0.221 0.000 1.232 313 F HN 0.553 nan 8.300 nan 0.000 0.461 314 S N 3.823 119.748 115.700 0.375 0.000 2.423 314 S HA 0.318 4.794 4.470 0.008 0.000 0.317 314 S C -1.015 173.681 174.600 0.161 0.000 1.065 314 S CA -0.399 57.905 58.200 0.173 0.000 1.111 314 S CB -0.033 63.120 63.200 -0.079 0.000 0.968 314 S HN 0.612 nan 8.310 nan 0.000 0.474 315 Y N 5.709 125.954 120.300 -0.092 0.000 2.650 315 Y HA 0.116 4.671 4.550 0.008 0.000 0.331 315 Y C -0.052 175.656 175.900 -0.319 0.000 1.165 315 Y CA -0.035 57.763 58.100 -0.503 0.000 1.473 315 Y CB 0.311 38.568 38.460 -0.339 0.000 1.224 315 Y HN 0.718 nan 8.280 nan 0.000 0.533 316 W N 9.908 130.590 121.300 -1.030 0.000 2.367 316 W HA 0.335 5.001 4.660 0.009 0.000 0.329 316 W C -0.954 174.925 176.519 -1.068 0.000 1.066 316 W CA -0.116 56.700 57.345 -0.882 0.000 1.435 316 W CB 0.736 29.707 29.460 -0.815 0.000 1.296 316 W HN 0.759 nan 8.180 nan 0.000 0.401 317 T N 1.373 115.445 114.554 -0.803 0.000 2.696 317 T HA 0.330 4.685 4.350 0.008 0.000 0.291 317 T C 0.505 175.071 174.700 -0.224 0.000 1.095 317 T CA -0.671 61.076 62.100 -0.587 0.000 1.026 317 T CB 1.094 69.477 68.868 -0.809 0.000 1.390 317 T HN 0.322 nan 8.240 nan 0.000 0.513 318 F N 0.010 119.753 119.950 -0.346 0.000 2.502 318 F HA 0.505 5.037 4.527 0.009 0.000 0.298 318 F C 0.585 176.284 175.800 -0.168 0.000 1.111 318 F CA 0.271 58.129 58.000 -0.238 0.000 1.445 318 F CB -0.038 38.798 39.000 -0.274 0.000 1.081 318 F HN 0.660 nan 8.300 nan 0.000 0.558 319 S N -0.319 114.814 115.700 -0.945 0.000 2.542 319 S HA 0.212 4.687 4.470 0.008 0.000 0.276 319 S C -0.424 173.791 174.600 -0.643 0.000 1.148 319 S CA -0.770 56.836 58.200 -0.990 0.000 0.886 319 S CB 0.991 63.066 63.200 -1.874 0.000 1.109 319 S HN 0.133 nan 8.310 nan 0.000 0.458 320 D N 1.819 121.955 120.400 -0.439 0.000 2.378 320 D HA 0.072 4.717 4.640 0.008 0.000 0.227 320 D C 0.467 176.661 176.300 -0.176 0.000 1.012 320 D CA 0.535 54.382 54.000 -0.254 0.000 0.905 320 D CB -0.010 40.743 40.800 -0.078 0.000 0.895 320 D HN 0.328 nan 8.370 nan 0.000 0.532 321 V N 1.846 121.560 119.914 -0.333 0.000 2.403 321 V HA 0.131 4.256 4.120 0.008 0.000 0.265 321 V C -0.243 175.880 176.094 0.048 0.000 1.034 321 V CA 0.278 62.464 62.300 -0.191 0.000 1.036 321 V CB -0.772 30.897 31.823 -0.257 0.000 1.032 321 V HN -0.033 nan 8.190 nan 0.000 0.478 322 F N 3.123 122.994 119.950 -0.132 0.000 2.725 322 F HA 0.372 4.904 4.527 0.008 0.000 0.311 322 F C 0.284 176.072 175.800 -0.020 0.000 1.121 322 F CA -0.537 57.419 58.000 -0.073 0.000 0.978 322 F CB 1.958 40.910 39.000 -0.078 0.000 1.274 322 F HN 0.411 nan 8.300 nan 0.000 0.440 323 E N 1.621 121.706 120.200 -0.191 0.000 2.744 323 E HA 0.048 4.403 4.350 0.008 0.000 0.210 323 E C 0.706 177.430 176.600 0.207 0.000 0.950 323 E CA 0.073 56.498 56.400 0.042 0.000 1.282 323 E CB 0.633 30.414 29.700 0.133 0.000 1.123 323 E HN 0.736 nan 8.360 nan 0.000 0.544 324 E N 0.690 120.866 120.200 -0.039 0.000 2.114 324 E HA -0.147 4.208 4.350 0.008 0.000 0.199 324 E C 0.957 177.647 176.600 0.150 0.000 1.008 324 E CA 1.044 57.372 56.400 -0.119 0.000 0.810 324 E CB 0.132 29.619 29.700 -0.353 0.000 0.739 324 E HN 0.171 nan 8.360 nan 0.000 0.456 325 M N 1.304 120.994 119.600 0.150 0.000 2.972 325 M HA 0.155 4.641 4.480 0.008 0.000 0.323 325 M C -0.637 175.635 176.300 -0.046 0.000 1.213 325 M CA -0.007 55.342 55.300 0.081 0.000 0.935 325 M CB 0.046 32.661 32.600 0.025 0.000 1.289 325 M HN -0.048 nan 8.290 nan 0.000 0.525 326 D N 0.285 120.543 120.400 -0.236 0.000 10.696 326 D HA -0.144 4.501 4.640 0.008 0.000 0.353 326 D C -0.699 175.378 176.300 -0.372 0.000 3.125 326 D CA 0.264 53.824 54.000 -0.733 0.000 2.612 326 D CB 0.609 41.099 40.800 -0.517 0.000 1.223 326 D HN 0.115 nan 8.370 nan 0.000 0.947 327 V N 2.107 121.785 119.914 -0.393 0.000 2.644 327 V HA 0.117 4.242 4.120 0.008 0.000 0.305 327 V C -1.461 174.548 176.094 -0.140 0.000 1.053 327 V CA -0.436 61.755 62.300 -0.182 0.000 1.186 327 V CB -0.056 31.691 31.823 -0.126 0.000 0.895 327 V HN 0.430 nan 8.190 nan 0.000 0.490 328 P HA 0.020 nan 4.420 nan 0.000 0.263 328 P C 0.310 177.518 177.300 -0.153 0.000 1.175 328 P CA 0.407 63.304 63.100 -0.338 0.000 0.761 328 P CB 0.302 31.487 31.700 -0.858 0.000 0.794 329 K N 1.242 121.604 120.400 -0.063 0.000 2.358 329 K HA 0.435 4.760 4.320 0.008 0.000 0.197 329 K C 0.484 177.087 176.600 0.005 0.000 1.025 329 K CA 0.006 56.344 56.287 0.086 0.000 1.104 329 K CB 0.597 33.162 32.500 0.109 0.000 0.855 329 K HN 0.511 nan 8.250 nan 0.000 0.531 330 A N 0.073 122.846 122.820 -0.079 0.000 2.581 330 A HA 0.273 4.598 4.320 0.008 0.000 0.290 330 A C -0.055 177.428 177.584 -0.168 0.000 1.119 330 A CA -0.693 51.272 52.037 -0.120 0.000 0.670 330 A CB 0.371 19.441 19.000 0.117 0.000 1.280 330 A HN 0.007 nan 8.150 nan 0.000 0.425 331 L N 0.204 121.310 121.223 -0.195 0.000 1.961 331 L HA 0.195 4.540 4.340 0.008 0.000 0.210 331 L C 0.321 176.799 176.870 -0.653 0.000 1.072 331 L CA 2.050 56.622 54.840 -0.445 0.000 0.749 331 L CB -0.670 41.063 42.059 -0.543 0.000 0.889 331 L HN 0.542 nan 8.230 nan 0.000 0.432 332 F N 1.120 120.644 119.950 -0.711 0.000 2.361 332 F HA 0.284 4.816 4.527 0.009 0.000 0.364 332 F C 0.801 176.486 175.800 -0.192 0.000 1.120 332 F CA -0.305 57.379 58.000 -0.527 0.000 1.102 332 F CB 0.642 39.181 39.000 -0.769 0.000 1.183 332 F HN 0.288 nan 8.300 nan 0.000 0.476 333 H N 1.247 120.290 119.070 -0.046 0.000 3.052 333 H HA 0.312 4.873 4.556 0.008 0.000 0.257 333 H C 1.086 176.427 175.328 0.021 0.000 1.193 333 H CA -0.205 55.882 56.048 0.064 0.000 1.072 333 H CB 0.353 30.104 29.762 -0.017 0.000 1.685 333 H HN 0.764 nan 8.280 nan 0.000 0.630 334 G N 0.958 109.542 108.800 -0.360 0.000 2.160 334 G HA2 -0.231 3.734 3.960 0.008 0.000 0.244 334 G HA3 -0.231 3.734 3.960 0.008 0.000 0.244 334 G C 0.663 175.259 174.900 -0.507 0.000 1.022 334 G CA 0.166 45.051 45.100 -0.358 0.000 0.741 334 G HN 0.870 nan 8.290 nan 0.000 0.508 335 G N -1.202 107.062 108.800 -0.893 0.000 2.544 335 G HA2 0.465 4.431 3.960 0.008 0.000 0.242 335 G HA3 0.465 4.431 3.960 0.008 0.000 0.242 335 G C 0.856 175.303 174.900 -0.755 0.000 1.247 335 G CA -0.228 44.349 45.100 -0.872 0.000 0.840 335 G HN 0.237 nan 8.290 nan 0.000 0.578 336 F N 1.283 120.716 119.950 -0.862 0.000 2.333 336 F HA 0.009 4.541 4.527 0.008 0.000 0.300 336 F C 2.385 177.794 175.800 -0.652 0.000 1.083 336 F CA 0.363 57.737 58.000 -1.045 0.000 1.395 336 F CB -0.082 38.270 39.000 -1.079 0.000 1.056 336 F HN 0.496 nan 8.300 nan 0.000 0.529 337 G N 0.363 108.959 108.800 -0.341 0.000 2.432 337 G HA2 0.162 4.128 3.960 0.008 0.000 0.239 337 G HA3 0.162 4.128 3.960 0.008 0.000 0.239 337 G C 0.870 175.740 174.900 -0.049 0.000 1.291 337 G CA -0.523 44.431 45.100 -0.243 0.000 0.863 337 G HN 0.214 nan 8.290 nan 0.000 0.560 338 L N 1.471 122.703 121.223 0.014 0.000 2.046 338 L HA -0.045 4.300 4.340 0.008 0.000 0.208 338 L C 0.900 177.809 176.870 0.065 0.000 1.077 338 L CA 0.742 55.619 54.840 0.063 0.000 0.747 338 L CB -0.494 41.598 42.059 0.055 0.000 0.896 338 L HN 0.217 nan 8.230 nan 0.000 0.432 339 V N -0.194 119.708 119.914 -0.019 0.000 2.483 339 V HA 0.578 4.703 4.120 0.008 0.000 0.295 339 V C 0.310 176.397 176.094 -0.011 0.000 1.035 339 V CA -0.871 61.398 62.300 -0.053 0.000 0.896 339 V CB 1.362 33.175 31.823 -0.015 0.000 0.986 339 V HN 0.162 nan 8.190 nan 0.000 0.447 340 A N 4.444 127.264 122.820 -0.000 0.000 2.279 340 A HA 0.759 5.084 4.320 0.008 0.000 0.303 340 A C -0.076 177.550 177.584 0.071 0.000 1.108 340 A CA -0.653 51.361 52.037 -0.038 0.000 0.830 340 A CB 0.336 19.251 19.000 -0.142 0.000 1.106 340 A HN 0.843 nan 8.150 nan 0.000 0.493 341 L N 1.958 123.147 121.223 -0.058 0.000 2.536 341 L HA -0.016 4.329 4.340 0.008 0.000 0.294 341 L C 0.768 177.618 176.870 -0.033 0.000 1.257 341 L CA 0.551 55.328 54.840 -0.105 0.000 0.850 341 L CB -0.137 41.755 42.059 -0.278 0.000 1.105 341 L HN 0.957 nan 8.230 nan 0.000 0.517 342 H N 0.757 119.864 119.070 0.060 0.000 2.958 342 H HA -0.179 4.382 4.556 0.009 0.000 0.274 342 H C 0.908 176.175 175.328 -0.102 0.000 1.184 342 H CA 0.568 56.613 56.048 -0.005 0.000 1.143 342 H CB -1.631 28.115 29.762 -0.028 0.000 1.297 342 H HN 0.798 nan 8.280 nan 0.000 0.356 343 S N -1.376 114.202 115.700 -0.204 0.000 3.635 343 S HA -0.214 4.261 4.470 0.008 0.000 0.328 343 S C 0.612 175.046 174.600 -0.277 0.000 1.135 343 S CA 0.843 58.732 58.200 -0.518 0.000 0.942 343 S CB -1.345 61.592 63.200 -0.439 0.000 0.930 343 S HN 0.470 nan 8.310 nan 0.000 0.512 344 I N 2.990 123.480 120.570 -0.134 0.000 2.337 344 I HA 0.252 4.427 4.170 0.008 0.000 0.291 344 I C -1.768 174.283 176.117 -0.110 0.000 1.046 344 I CA -2.103 59.164 61.300 -0.056 0.000 1.324 344 I CB 0.747 38.789 38.000 0.071 0.000 1.409 344 I HN -0.061 nan 8.210 nan 0.000 0.494 345 P HA 0.156 nan 4.420 nan 0.000 0.276 345 P C -0.850 176.512 177.300 0.102 0.000 1.235 345 P CA -0.377 62.513 63.100 -0.350 0.000 0.772 345 P CB 0.695 31.932 31.700 -0.772 0.000 0.871 346 K N 4.369 124.861 120.400 0.153 0.000 2.102 346 K HA 0.182 4.507 4.320 0.008 0.000 0.244 346 K C -1.603 175.179 176.600 0.303 0.000 1.021 346 K CA -1.632 54.782 56.287 0.212 0.000 0.913 346 K CB -0.290 32.303 32.500 0.155 0.000 1.062 346 K HN 0.186 nan 8.250 nan 0.000 0.485 347 P HA -0.165 nan 4.420 nan 0.000 0.217 347 P C 0.767 178.171 177.300 0.174 0.000 1.148 347 P CA 1.468 64.640 63.100 0.120 0.000 0.828 347 P CB 0.169 31.890 31.700 0.034 0.000 0.783 348 T N -1.575 113.076 114.554 0.162 0.000 2.951 348 T HA -0.086 4.269 4.350 0.008 0.000 0.268 348 T C 1.362 176.177 174.700 0.192 0.000 1.073 348 T CA 0.524 62.706 62.100 0.137 0.000 1.134 348 T CB -0.914 67.995 68.868 0.069 0.000 0.884 348 T HN 0.073 nan 8.240 nan 0.000 0.479 349 F N 2.110 122.082 119.950 0.036 0.000 2.126 349 F HA -0.231 4.301 4.527 0.008 0.000 0.299 349 F C 2.368 178.152 175.800 -0.027 0.000 1.096 349 F CA 1.570 59.550 58.000 -0.034 0.000 1.255 349 F CB -0.284 38.659 39.000 -0.095 0.000 0.997 349 F HN 0.337 nan 8.300 nan 0.000 0.479 350 H N -0.548 118.536 119.070 0.024 0.000 2.462 350 H HA 0.047 4.608 4.556 0.009 0.000 0.292 350 H C 2.363 177.265 175.328 -0.710 0.000 1.049 350 H CA 0.683 56.496 56.048 -0.390 0.000 1.334 350 H CB -0.379 29.104 29.762 -0.464 0.000 1.404 350 H HN 0.439 nan 8.280 nan 0.000 0.544 351 A N 1.318 124.034 122.820 -0.175 0.000 1.883 351 A HA -0.176 4.149 4.320 0.008 0.000 0.217 351 A C 2.011 179.611 177.584 0.027 0.000 1.186 351 A CA 1.340 53.340 52.037 -0.062 0.000 0.624 351 A CB -0.904 18.101 19.000 0.009 0.000 0.822 351 A HN 0.184 nan 8.150 nan 0.000 0.444 352 F N 0.030 119.906 119.950 -0.123 0.000 2.186 352 F HA -0.088 4.444 4.527 0.009 0.000 0.299 352 F C 2.799 178.602 175.800 0.005 0.000 1.090 352 F CA 1.741 59.729 58.000 -0.021 0.000 1.307 352 F CB -0.920 38.056 39.000 -0.040 0.000 1.019 352 F HN 0.126 nan 8.300 nan 0.000 0.489 353 T N -0.110 114.435 114.554 -0.016 0.000 2.821 353 T HA -0.147 4.208 4.350 0.008 0.000 0.267 353 T C 2.011 176.854 174.700 0.238 0.000 1.046 353 T CA 1.195 63.284 62.100 -0.018 0.000 1.139 353 T CB -0.495 68.234 68.868 -0.233 0.000 0.871 353 T HN 0.188 nan 8.240 nan 0.000 0.454 354 F N -0.335 119.637 119.950 0.036 0.000 2.171 354 F HA -0.043 4.489 4.527 0.008 0.000 0.300 354 F C 1.989 177.695 175.800 -0.157 0.000 1.090 354 F CA 0.513 58.490 58.000 -0.039 0.000 1.293 354 F CB -0.323 38.656 39.000 -0.035 0.000 1.013 354 F HN 0.158 nan 8.300 nan 0.000 0.486 355 F N 0.508 120.393 119.950 -0.108 0.000 2.259 355 F HA -0.146 4.386 4.527 0.008 0.000 0.298 355 F C 2.129 177.811 175.800 -0.198 0.000 1.088 355 F CA 1.149 58.880 58.000 -0.448 0.000 1.358 355 F CB -0.805 37.489 39.000 -1.178 0.000 1.040 355 F HN -0.033 nan 8.300 nan 0.000 0.505 356 N N 0.048 118.913 118.700 0.276 0.000 2.443 356 N HA -0.151 4.594 4.740 0.008 0.000 0.184 356 N C 1.744 177.402 175.510 0.247 0.000 1.037 356 N CA 0.651 53.974 53.050 0.454 0.000 0.896 356 N CB -0.002 38.687 38.487 0.337 0.000 0.959 356 N HN 0.257 nan 8.380 nan 0.000 0.442 357 A N 0.472 123.373 122.820 0.136 0.000 2.169 357 A HA 0.166 4.492 4.320 0.008 0.000 0.212 357 A C 0.843 178.452 177.584 0.041 0.000 1.153 357 A CA -0.119 51.960 52.037 0.069 0.000 0.756 357 A CB 0.030 19.040 19.000 0.016 0.000 0.813 357 A HN 0.172 nan 8.150 nan 0.000 0.471 358 L N 0.360 121.607 121.223 0.040 0.000 2.456 358 L HA 0.344 4.689 4.340 0.008 0.000 0.272 358 L C 1.273 178.219 176.870 0.127 0.000 1.189 358 L CA -0.367 54.483 54.840 0.016 0.000 0.846 358 L CB 0.516 42.530 42.059 -0.075 0.000 1.111 358 L HN 0.321 nan 8.230 nan 0.000 0.475 359 G N 0.736 109.588 108.800 0.087 0.000 2.616 359 G HA2 0.078 4.043 3.960 0.008 0.000 0.268 359 G HA3 0.078 4.043 3.960 0.008 0.000 0.268 359 G C 0.257 175.271 174.900 0.190 0.000 1.213 359 G CA -0.410 44.761 45.100 0.119 0.000 0.926 359 G HN 0.713 nan 8.290 nan 0.000 0.523 360 D N -0.771 119.730 120.400 0.168 0.000 2.194 360 D HA -0.034 4.611 4.640 0.008 0.000 0.204 360 D C 0.944 177.345 176.300 0.168 0.000 0.964 360 D CA 0.739 54.851 54.000 0.187 0.000 0.846 360 D CB 0.179 41.055 40.800 0.126 0.000 0.962 360 D HN 0.508 nan 8.370 nan 0.000 0.490 361 E N 0.783 121.054 120.200 0.117 0.000 2.217 361 E HA 0.123 4.478 4.350 0.008 0.000 0.279 361 E C -0.723 175.931 176.600 0.090 0.000 1.068 361 E CA -0.456 56.000 56.400 0.092 0.000 0.882 361 E CB 0.542 30.280 29.700 0.063 0.000 1.039 361 E HN -0.085 nan 8.360 nan 0.000 0.418 362 L N 6.264 127.546 121.223 0.099 0.000 2.260 362 L HA 0.168 4.513 4.340 0.008 0.000 0.289 362 L C 0.118 177.026 176.870 0.063 0.000 1.057 362 L CA 0.367 55.255 54.840 0.081 0.000 0.811 362 L CB 0.757 42.881 42.059 0.109 0.000 1.184 362 L HN 0.724 nan 8.230 nan 0.000 0.429 363 L N 5.360 126.618 121.223 0.059 0.000 2.253 363 L HA 0.225 4.570 4.340 0.008 0.000 0.205 363 L C -0.426 176.537 176.870 0.156 0.000 1.078 363 L CA 0.111 54.998 54.840 0.079 0.000 0.805 363 L CB -0.045 42.047 42.059 0.055 0.000 0.963 363 L HN 0.629 nan 8.230 nan 0.000 0.459 364 Y N -0.318 119.963 120.300 -0.032 0.000 2.573 364 Y HA 0.516 5.071 4.550 0.008 0.000 0.328 364 Y C -1.256 174.616 175.900 -0.047 0.000 1.170 364 Y CA -1.342 56.736 58.100 -0.037 0.000 1.078 364 Y CB 1.210 39.640 38.460 -0.051 0.000 1.341 364 Y HN -0.119 nan 8.280 nan 0.000 0.459 365 R N 3.758 123.792 120.500 -0.778 0.000 2.566 365 R HA 0.490 4.835 4.340 0.008 0.000 0.271 365 R C -2.018 173.798 176.300 -0.807 0.000 1.071 365 R CA -0.377 55.366 56.100 -0.595 0.000 0.915 365 R CB 1.631 31.795 30.300 -0.227 0.000 1.228 365 R HN 0.895 nan 8.270 nan 0.000 0.449 366 D N 1.422 121.516 120.400 -0.509 0.000 2.904 366 D HA 0.242 4.887 4.640 0.008 0.000 0.290 366 D C 0.733 176.956 176.300 -0.129 0.000 1.180 366 D CA -0.397 53.434 54.000 -0.282 0.000 1.065 366 D CB 0.087 40.763 40.800 -0.206 0.000 1.386 366 D HN 0.452 nan 8.370 nan 0.000 0.599 367 G N -1.436 107.319 108.800 -0.074 0.000 2.776 367 G HA2 -0.005 3.960 3.960 0.008 0.000 0.209 367 G HA3 -0.005 3.960 3.960 0.008 0.000 0.209 367 G C 0.449 175.315 174.900 -0.057 0.000 1.145 367 G CA 0.205 45.323 45.100 0.030 0.000 0.791 367 G HN 0.484 nan 8.290 nan 0.000 0.530 368 E N -1.023 118.883 120.200 -0.490 0.000 2.743 368 E HA 0.235 4.590 4.350 0.008 0.000 0.222 368 E C 0.369 175.986 176.600 -1.637 0.000 0.959 368 E CA -0.106 55.572 56.400 -1.203 0.000 1.198 368 E CB 0.528 29.868 29.700 -0.601 0.000 1.100 368 E HN 0.574 nan 8.360 nan 0.000 0.518 369 M N -0.608 118.299 119.600 -1.155 0.000 2.732 369 M HA 0.521 5.006 4.480 0.008 0.000 0.272 369 M C -2.208 173.950 176.300 -0.235 0.000 1.203 369 M CA -0.908 53.972 55.300 -0.700 0.000 0.841 369 M CB 2.507 34.910 32.600 -0.328 0.000 1.685 369 M HN -0.011 nan 8.290 nan 0.000 0.492 370 I N 2.551 123.063 120.570 -0.096 0.000 2.586 370 I HA 0.654 4.829 4.170 0.008 0.000 0.288 370 I C -1.943 174.092 176.117 -0.136 0.000 1.147 370 I CA -0.714 60.527 61.300 -0.098 0.000 1.047 370 I CB 1.985 39.901 38.000 -0.141 0.000 1.244 370 I HN 0.654 nan 8.210 nan 0.000 0.429 371 V N 5.838 125.716 119.914 -0.060 0.000 2.495 371 V HA 0.708 4.833 4.120 0.008 0.000 0.298 371 V C 0.102 176.167 176.094 -0.048 0.000 1.031 371 V CA -0.318 61.953 62.300 -0.049 0.000 0.871 371 V CB 1.729 33.562 31.823 0.017 0.000 0.988 371 V HN 0.821 nan 8.190 nan 0.000 0.432 372 T N 1.895 116.410 114.554 -0.065 0.000 2.883 372 T HA 0.739 5.094 4.350 0.008 0.000 0.296 372 T C -0.763 173.930 174.700 -0.012 0.000 1.117 372 T CA -0.953 61.130 62.100 -0.029 0.000 1.006 372 T CB 2.481 71.326 68.868 -0.038 0.000 1.191 372 T HN 0.643 nan 8.240 nan 0.000 0.508 373 R N 0.198 120.707 120.500 0.016 0.000 2.637 373 R HA 0.697 5.043 4.340 0.008 0.000 0.291 373 R C -0.532 175.788 176.300 0.033 0.000 0.963 373 R CA -0.845 55.266 56.100 0.017 0.000 0.901 373 R CB 1.417 31.728 30.300 0.020 0.000 1.160 373 R HN 0.758 nan 8.270 nan 0.000 0.457 374 R N 1.648 122.165 120.500 0.028 0.000 2.810 374 R HA 0.346 4.691 4.340 0.008 0.000 0.245 374 R C 0.812 177.133 176.300 0.034 0.000 1.168 374 R CA -0.848 55.276 56.100 0.039 0.000 1.096 374 R CB 0.668 30.989 30.300 0.037 0.000 1.259 374 R HN 0.468 nan 8.270 nan 0.000 0.518 375 K N 0.782 121.204 120.400 0.036 0.000 2.103 375 K HA -0.160 4.165 4.320 0.008 0.000 0.207 375 K C 0.936 177.550 176.600 0.024 0.000 1.048 375 K CA 1.931 58.236 56.287 0.031 0.000 0.930 375 K CB -0.112 32.407 32.500 0.031 0.000 0.716 375 K HN 0.644 nan 8.250 nan 0.000 0.444 376 D N -0.941 119.473 120.400 0.022 0.000 2.336 376 D HA 0.023 4.668 4.640 0.008 0.000 0.229 376 D C 0.983 177.293 176.300 0.016 0.000 1.061 376 D CA 0.734 54.745 54.000 0.018 0.000 0.875 376 D CB 0.109 40.920 40.800 0.018 0.000 0.904 376 D HN 0.292 nan 8.370 nan 0.000 0.525 377 G N 0.040 108.850 108.800 0.017 0.000 2.176 377 G HA2 -0.280 3.685 3.960 0.008 0.000 0.253 377 G HA3 -0.280 3.685 3.960 0.008 0.000 0.253 377 G C 0.372 175.278 174.900 0.010 0.000 0.979 377 G CA 0.378 45.486 45.100 0.013 0.000 0.641 377 G HN 0.836 nan 8.290 nan 0.000 0.530 378 S N 0.222 115.929 115.700 0.011 0.000 2.601 378 S HA 0.740 5.215 4.470 0.008 0.000 0.271 378 S C 0.320 174.916 174.600 -0.005 0.000 1.305 378 S CA -0.803 57.401 58.200 0.006 0.000 1.022 378 S CB 1.635 64.843 63.200 0.013 0.000 0.940 378 S HN 0.444 nan 8.310 nan 0.000 0.525 379 I N 1.749 122.306 120.570 -0.021 0.000 2.353 379 I HA 0.549 4.724 4.170 0.008 0.000 0.293 379 I C 0.364 176.447 176.117 -0.058 0.000 0.992 379 I CA -0.700 60.577 61.300 -0.037 0.000 1.268 379 I CB 0.611 38.582 38.000 -0.048 0.000 1.387 379 I HN 0.926 nan 8.210 nan 0.000 0.478 380 A N 5.521 128.301 122.820 -0.067 0.000 2.343 380 A HA 0.911 5.236 4.320 0.008 0.000 0.308 380 A C -0.593 176.907 177.584 -0.141 0.000 1.092 380 A CA -0.483 51.494 52.037 -0.100 0.000 0.751 380 A CB 1.449 20.402 19.000 -0.079 0.000 1.203 380 A HN 0.844 nan 8.150 nan 0.000 0.452 381 A N 1.832 124.546 122.820 -0.177 0.000 2.422 381 A HA 0.727 5.052 4.320 0.008 0.000 0.302 381 A C -1.174 176.267 177.584 -0.238 0.000 1.041 381 A CA -0.449 51.470 52.037 -0.197 0.000 0.708 381 A CB 1.527 20.437 19.000 -0.150 0.000 1.257 381 A HN 1.191 nan 8.150 nan 0.000 0.414 382 V N 2.605 122.361 119.914 -0.264 0.000 2.495 382 V HA 0.614 4.739 4.120 0.008 0.000 0.298 382 V C -0.873 175.217 176.094 -0.007 0.000 1.031 382 V CA -0.378 61.808 62.300 -0.191 0.000 0.871 382 V CB 1.297 32.850 31.823 -0.451 0.000 0.988 382 V HN 0.757 nan 8.190 nan 0.000 0.432 383 L N 4.570 125.827 121.223 0.057 0.000 2.370 383 L HA 0.785 5.130 4.340 0.008 0.000 0.266 383 L C -0.900 176.097 176.870 0.212 0.000 1.002 383 L CA -0.195 54.620 54.840 -0.041 0.000 0.818 383 L CB 1.990 43.972 42.059 -0.128 0.000 1.325 383 L HN 0.847 nan 8.230 nan 0.000 0.418 384 W N 0.742 122.058 121.300 0.027 0.000 3.127 384 W HA 0.568 5.233 4.660 0.009 0.000 0.330 384 W C -0.877 175.666 176.519 0.039 0.000 1.187 384 W CA -0.798 56.580 57.345 0.054 0.000 1.198 384 W CB 1.193 30.701 29.460 0.081 0.000 1.408 384 W HN 0.524 nan 8.180 nan 0.000 0.529 385 N N 3.468 122.296 118.700 0.213 0.000 2.904 385 N HA 0.212 4.957 4.740 0.008 0.000 0.257 385 N C -1.407 174.206 175.510 0.171 0.000 1.363 385 N CA -0.563 52.555 53.050 0.114 0.000 0.856 385 N CB 0.502 39.030 38.487 0.067 0.000 1.166 385 N HN 0.631 nan 8.380 nan 0.000 0.499 386 L N 3.245 124.611 121.223 0.240 0.000 2.410 386 L HA 0.271 4.616 4.340 0.008 0.000 0.273 386 L C -1.065 175.876 176.870 0.119 0.000 1.144 386 L CA 0.330 55.288 54.840 0.197 0.000 0.863 386 L CB 0.968 43.153 42.059 0.211 0.000 1.140 386 L HN 0.105 nan 8.230 nan 0.000 0.463 387 V N 7.412 127.387 119.914 0.103 0.000 2.445 387 V HA 0.225 4.350 4.120 0.008 0.000 0.283 387 V C 0.677 176.814 176.094 0.071 0.000 1.014 387 V CA -0.251 62.093 62.300 0.072 0.000 0.852 387 V CB 1.217 33.076 31.823 0.060 0.000 1.021 387 V HN 0.925 nan 8.190 nan 0.000 0.435 388 M N 1.763 121.403 119.600 0.066 0.000 2.541 388 M HA 0.149 4.634 4.480 0.008 0.000 0.252 388 M C 0.989 177.312 176.300 0.038 0.000 1.125 388 M CA 0.584 55.923 55.300 0.065 0.000 1.091 388 M CB 0.275 32.922 32.600 0.078 0.000 1.420 388 M HN 0.752 nan 8.290 nan 0.000 0.486 389 E N 1.403 121.622 120.200 0.032 0.000 2.280 389 E HA 0.327 4.683 4.350 0.008 0.000 0.264 389 E C -0.721 175.890 176.600 0.018 0.000 1.064 389 E CA -0.474 55.938 56.400 0.020 0.000 0.900 389 E CB 1.102 30.813 29.700 0.017 0.000 1.123 389 E HN 0.133 nan 8.360 nan 0.000 0.418 390 K N -0.209 120.197 120.400 0.011 0.000 2.102 390 K HA 0.553 4.878 4.320 0.008 0.000 0.244 390 K C 0.274 176.881 176.600 0.012 0.000 1.021 390 K CA -0.075 56.219 56.287 0.011 0.000 0.913 390 K CB 0.595 33.097 32.500 0.004 0.000 1.062 390 K HN 0.848 nan 8.250 nan 0.000 0.485 391 G N 0.836 109.643 108.800 0.012 0.000 2.640 391 G HA2 -0.109 3.856 3.960 0.008 0.000 0.686 391 G HA3 -0.109 3.856 3.960 0.008 0.000 0.686 391 G C -0.896 174.011 174.900 0.012 0.000 1.229 391 G CA -0.855 44.251 45.100 0.010 0.000 0.796 391 G HN 0.427 nan 8.290 nan 0.000 0.654 392 E N -0.042 120.163 120.200 0.008 0.000 2.385 392 E HA 0.639 4.994 4.350 0.008 0.000 0.254 392 E C 1.486 178.091 176.600 0.009 0.000 1.228 392 E CA 0.808 57.212 56.400 0.008 0.000 0.956 392 E CB 1.060 30.761 29.700 0.001 0.000 1.116 392 E HN 2.081 nan 8.360 nan 0.000 0.507 393 G N 0.401 109.206 108.800 0.008 0.000 2.561 393 G HA2 -0.347 3.618 3.960 0.008 0.000 0.289 393 G HA3 -0.347 3.618 3.960 0.008 0.000 0.289 393 G C 0.062 174.972 174.900 0.015 0.000 1.169 393 G CA 0.132 45.238 45.100 0.010 0.000 0.980 393 G HN 0.667 nan 8.290 nan 0.000 0.550 394 L N -0.417 120.814 121.223 0.014 0.000 3.550 394 L HA -0.164 4.181 4.340 0.008 0.000 0.523 394 L C 1.187 178.069 176.870 0.020 0.000 1.312 394 L CA 0.608 55.458 54.840 0.016 0.000 0.864 394 L CB -2.538 39.532 42.059 0.020 0.000 1.592 394 L HN 1.432 nan 8.230 nan 0.000 0.859 395 T N -2.390 112.174 114.554 0.016 0.000 2.899 395 T HA 0.554 4.909 4.350 0.008 0.000 0.284 395 T C -0.108 174.597 174.700 0.009 0.000 1.004 395 T CA -0.745 61.365 62.100 0.017 0.000 1.043 395 T CB 2.723 71.601 68.868 0.016 0.000 1.013 395 T HN 0.301 nan 8.240 nan 0.000 0.518 396 K N 0.608 121.011 120.400 0.004 0.000 2.221 396 K HA 0.469 4.794 4.320 0.008 0.000 0.258 396 K C -0.719 175.873 176.600 -0.014 0.000 0.944 396 K CA -0.664 55.617 56.287 -0.010 0.000 0.823 396 K CB 1.678 34.164 32.500 -0.022 0.000 1.113 396 K HN 0.776 nan 8.250 nan 0.000 0.431 397 E N 2.532 122.721 120.200 -0.017 0.000 2.204 397 E HA 0.425 4.780 4.350 0.008 0.000 0.276 397 E C -1.604 174.978 176.600 -0.030 0.000 0.974 397 E CA -0.792 55.597 56.400 -0.018 0.000 0.815 397 E CB 1.502 31.197 29.700 -0.008 0.000 1.119 397 E HN 0.289 nan 8.360 nan 0.000 0.393 398 V N 5.018 124.911 119.914 -0.036 0.000 2.525 398 V HA 0.293 4.418 4.120 0.008 0.000 0.299 398 V C -0.915 175.160 176.094 -0.031 0.000 1.034 398 V CA -0.911 61.360 62.300 -0.050 0.000 0.863 398 V CB 1.637 33.413 31.823 -0.079 0.000 0.999 398 V HN 0.694 nan 8.190 nan 0.000 0.423 399 Q N 4.626 124.420 119.800 -0.011 0.000 2.325 399 Q HA 0.616 4.961 4.340 0.008 0.000 0.262 399 Q C -1.457 174.545 176.000 0.004 0.000 0.968 399 Q CA -0.803 55.037 55.803 0.060 0.000 0.877 399 Q CB 2.884 31.671 28.738 0.081 0.000 1.253 399 Q HN 0.440 nan 8.270 nan 0.000 0.448 400 L N 2.888 124.121 121.223 0.016 0.000 2.349 400 L HA 0.393 4.738 4.340 0.008 0.000 0.278 400 L C -0.943 175.926 176.870 -0.001 0.000 0.996 400 L CA -0.722 54.084 54.840 -0.057 0.000 0.825 400 L CB 2.146 44.143 42.059 -0.103 0.000 1.243 400 L HN 0.375 nan 8.230 nan 0.000 0.412 401 V N 6.340 126.231 119.914 -0.039 0.000 2.333 401 V HA 0.485 4.610 4.120 0.008 0.000 0.274 401 V C 0.093 176.151 176.094 -0.060 0.000 1.028 401 V CA -0.342 61.943 62.300 -0.024 0.000 0.851 401 V CB 1.300 33.099 31.823 -0.039 0.000 1.000 401 V HN 0.499 nan 8.190 nan 0.000 0.456 402 I N 8.036 128.578 120.570 -0.047 0.000 2.418 402 I HA 0.427 4.602 4.170 0.008 0.000 0.287 402 I C -2.491 173.603 176.117 -0.039 0.000 1.008 402 I CA -2.019 59.248 61.300 -0.055 0.000 1.104 402 I CB 2.896 40.857 38.000 -0.064 0.000 1.264 402 I HN 0.411 nan 8.210 nan 0.000 0.438 403 P HA 0.363 nan 4.420 nan 0.000 0.290 403 P C -1.002 176.287 177.300 -0.019 0.000 1.276 403 P CA -0.308 62.778 63.100 -0.024 0.000 0.808 403 P CB 1.793 33.481 31.700 -0.021 0.000 0.966 404 V N -0.148 119.757 119.914 -0.014 0.000 3.159 404 V HA 0.484 4.609 4.120 0.008 0.000 0.308 404 V C 0.453 176.544 176.094 -0.005 0.000 1.190 404 V CA -0.870 61.425 62.300 -0.009 0.000 1.037 404 V CB 1.640 33.458 31.823 -0.010 0.000 1.060 404 V HN 0.347 nan 8.190 nan 0.000 0.437 405 S N 0.818 116.517 115.700 -0.001 0.000 2.667 405 S HA 0.385 4.860 4.470 0.008 0.000 0.251 405 S C -0.113 174.489 174.600 0.002 0.000 1.075 405 S CA -0.378 57.822 58.200 0.000 0.000 1.130 405 S CB -0.777 62.424 63.200 0.002 0.000 0.795 405 S HN 0.843 nan 8.310 nan 0.000 0.462 406 E N 0.342 120.543 120.200 0.002 0.000 2.293 406 E HA 0.345 4.700 4.350 0.008 0.000 0.270 406 E C 0.406 177.008 176.600 0.004 0.000 0.879 406 E CA -0.480 55.922 56.400 0.005 0.000 0.756 406 E CB 1.628 31.333 29.700 0.008 0.000 1.208 406 E HN 0.105 nan 8.360 nan 0.000 0.428 407 S N 1.471 117.174 115.700 0.006 0.000 2.425 407 S HA 0.205 4.680 4.470 0.008 0.000 0.225 407 S C 0.508 175.112 174.600 0.007 0.000 1.024 407 S CA 0.687 58.890 58.200 0.005 0.000 0.951 407 S CB 0.222 63.425 63.200 0.005 0.000 0.796 407 S HN 0.537 nan 8.310 nan 0.000 0.498 408 A N 0.315 123.143 122.820 0.012 0.000 2.413 408 A HA 0.790 5.115 4.320 0.008 0.000 0.307 408 A C -1.197 176.405 177.584 0.030 0.000 1.087 408 A CA -0.575 51.473 52.037 0.018 0.000 0.750 408 A CB 2.046 21.058 19.000 0.020 0.000 1.296 408 A HN 0.327 nan 8.150 nan 0.000 0.423 409 V N 0.904 120.841 119.914 0.038 0.000 2.925 409 V HA 0.581 4.706 4.120 0.008 0.000 0.311 409 V C -1.586 174.570 176.094 0.103 0.000 1.104 409 V CA -0.416 61.915 62.300 0.051 0.000 0.954 409 V CB 2.094 33.919 31.823 0.004 0.000 1.022 409 V HN 0.881 nan 8.190 nan 0.000 0.427 410 F N 5.333 125.259 119.950 -0.040 0.000 2.426 410 F HA 0.726 5.258 4.527 0.008 0.000 0.348 410 F C -0.558 175.208 175.800 -0.056 0.000 1.124 410 F CA -0.693 57.279 58.000 -0.045 0.000 1.008 410 F CB 1.055 40.031 39.000 -0.039 0.000 1.139 410 F HN 0.319 nan 8.300 nan 0.000 0.452 411 I N 6.541 126.693 120.570 -0.696 0.000 2.339 411 I HA 0.326 4.501 4.170 0.008 0.000 0.290 411 I C -0.552 175.083 176.117 -0.804 0.000 0.994 411 I CA -0.601 60.357 61.300 -0.571 0.000 1.191 411 I CB 1.493 39.288 38.000 -0.342 0.000 1.343 411 I HN 0.499 nan 8.210 nan 0.000 0.458 412 K N 7.323 127.367 120.400 -0.593 0.000 2.339 412 K HA 0.502 4.827 4.320 0.008 0.000 0.264 412 K C -0.782 175.636 176.600 -0.304 0.000 0.986 412 K CA -0.737 55.289 56.287 -0.434 0.000 0.866 412 K CB 1.236 33.585 32.500 -0.252 0.000 1.103 412 K HN 0.549 nan 8.250 nan 0.000 0.441 413 R N 3.362 123.689 120.500 -0.288 0.000 2.445 413 R HA 0.223 4.568 4.340 0.008 0.000 0.308 413 R C -0.995 175.148 176.300 -0.261 0.000 0.961 413 R CA -0.414 55.525 56.100 -0.269 0.000 0.862 413 R CB 1.311 31.467 30.300 -0.240 0.000 1.144 413 R HN 0.611 nan 8.270 nan 0.000 0.447 414 Q N 4.046 123.667 119.800 -0.299 0.000 2.340 414 Q HA 0.463 4.808 4.340 0.008 0.000 0.268 414 Q C -0.924 175.009 176.000 -0.112 0.000 1.031 414 Q CA -0.658 55.014 55.803 -0.219 0.000 0.804 414 Q CB 2.699 31.288 28.738 -0.248 0.000 1.286 414 Q HN 0.527 nan 8.270 nan 0.000 0.448 415 I N 2.171 122.796 120.570 0.092 0.000 2.509 415 I HA 0.563 4.738 4.170 0.008 0.000 0.293 415 I C -0.811 175.491 176.117 0.307 0.000 1.020 415 I CA -1.170 60.253 61.300 0.204 0.000 1.088 415 I CB 2.125 40.221 38.000 0.161 0.000 1.267 415 I HN 0.342 nan 8.210 nan 0.000 0.430 416 V N 5.136 125.236 119.914 0.309 0.000 2.733 416 V HA 0.763 4.888 4.120 0.008 0.000 0.306 416 V C -1.385 174.811 176.094 0.170 0.000 1.084 416 V CA -0.072 62.337 62.300 0.181 0.000 0.905 416 V CB 1.792 33.592 31.823 -0.038 0.000 1.010 416 V HN 0.997 nan 8.190 nan 0.000 0.424 417 N N 3.289 122.076 118.700 0.145 0.000 3.622 417 N HA 0.389 5.134 4.740 0.008 0.000 0.352 417 N C 0.406 175.961 175.510 0.076 0.000 1.559 417 N CA -0.134 52.987 53.050 0.117 0.000 0.801 417 N CB 0.276 38.843 38.487 0.134 0.000 2.399 417 N HN 0.349 nan 8.380 nan 0.000 0.545 418 E N -0.474 119.758 120.200 0.053 0.000 2.204 418 E HA -0.083 4.272 4.350 0.008 0.000 0.194 418 E C 0.987 177.573 176.600 -0.024 0.000 0.989 418 E CA 1.433 57.858 56.400 0.041 0.000 0.824 418 E CB -0.065 29.657 29.700 0.036 0.000 0.756 418 E HN 0.519 nan 8.360 nan 0.000 0.477 419 Q N -1.202 118.527 119.800 -0.118 0.000 2.324 419 Q HA 0.143 4.489 4.340 0.008 0.000 0.207 419 Q C -0.096 175.685 176.000 -0.364 0.000 0.928 419 Q CA 0.599 56.208 55.803 -0.325 0.000 0.890 419 Q CB 0.453 28.853 28.738 -0.563 0.000 1.001 419 Q HN 0.245 nan 8.270 nan 0.000 0.517 420 Y N -1.427 118.886 120.300 0.022 0.000 2.429 420 Y HA 0.484 5.039 4.550 0.008 0.000 0.342 420 Y C 1.085 176.994 175.900 0.014 0.000 1.004 420 Y CA -0.788 57.325 58.100 0.022 0.000 1.075 420 Y CB 2.159 40.657 38.460 0.062 0.000 1.214 420 Y HN 0.182 nan 8.280 nan 0.000 0.455 421 G N 2.223 111.130 108.800 0.177 0.000 2.198 421 G HA2 -0.365 3.600 3.960 0.008 0.000 0.260 421 G HA3 -0.365 3.600 3.960 0.008 0.000 0.260 421 G C -0.361 174.521 174.900 -0.029 0.000 1.025 421 G CA 0.421 45.520 45.100 -0.002 0.000 0.769 421 G HN 0.758 nan 8.290 nan 0.000 0.507 422 N N -0.501 118.226 118.700 0.046 0.000 2.746 422 N HA 0.592 5.337 4.740 0.008 0.000 0.250 422 N C 1.342 176.883 175.510 0.052 0.000 1.146 422 N CA 0.185 53.263 53.050 0.046 0.000 0.828 422 N CB 0.333 38.856 38.487 0.061 0.000 1.158 422 N HN 0.295 nan 8.380 nan 0.000 0.519 423 A N 2.215 125.062 122.820 0.044 0.000 2.015 423 A HA -0.128 4.197 4.320 0.008 0.000 0.219 423 A C 1.765 179.297 177.584 -0.086 0.000 1.163 423 A CA 0.615 52.701 52.037 0.082 0.000 0.646 423 A CB -0.574 18.604 19.000 0.297 0.000 0.806 423 A HN 0.895 nan 8.150 nan 0.000 0.448 424 W N 0.754 121.684 121.300 -0.617 0.000 2.355 424 W HA -0.148 4.517 4.660 0.008 0.000 0.309 424 W C 2.356 178.840 176.519 -0.058 0.000 1.206 424 W CA 1.852 58.826 57.345 -0.619 0.000 1.284 424 W CB -0.266 28.832 29.460 -0.602 0.000 1.145 424 W HN 0.285 nan 8.180 nan 0.000 0.502 425 R N -0.051 120.433 120.500 -0.027 0.000 2.083 425 R HA -0.188 4.157 4.340 0.008 0.000 0.237 425 R C 1.845 178.067 176.300 -0.129 0.000 1.137 425 R CA 2.338 58.338 56.100 -0.167 0.000 0.951 425 R CB -0.712 29.560 30.300 -0.047 0.000 0.851 425 R HN 0.195 nan 8.270 nan 0.000 0.434 426 V N -0.510 119.396 119.914 -0.014 0.000 2.548 426 V HA -0.187 3.938 4.120 0.008 0.000 0.249 426 V C 1.769 177.902 176.094 0.065 0.000 1.055 426 V CA 1.396 63.707 62.300 0.017 0.000 1.065 426 V CB -0.599 31.261 31.823 0.062 0.000 0.681 426 V HN 0.538 nan 8.190 nan 0.000 0.462 427 W N 1.792 123.058 121.300 -0.057 0.000 2.342 427 W HA -0.202 4.464 4.660 0.009 0.000 0.297 427 W C 2.209 178.675 176.519 -0.089 0.000 1.213 427 W CA 1.726 59.078 57.345 0.013 0.000 1.251 427 W CB -0.060 29.524 29.460 0.207 0.000 1.136 427 W HN 0.122 nan 8.180 nan 0.000 0.526 428 K N -0.139 120.068 120.400 -0.322 0.000 2.155 428 K HA -0.154 4.171 4.320 0.008 0.000 0.203 428 K C 2.074 178.469 176.600 -0.341 0.000 1.052 428 K CA 1.697 57.682 56.287 -0.503 0.000 0.948 428 K CB -0.391 31.813 32.500 -0.494 0.000 0.728 428 K HN 0.278 nan 8.250 nan 0.000 0.448 429 Q N 0.029 119.694 119.800 -0.225 0.000 2.291 429 Q HA -0.021 4.324 4.340 0.008 0.000 0.205 429 Q C 1.650 177.563 176.000 -0.145 0.000 0.970 429 Q CA 0.979 56.687 55.803 -0.158 0.000 0.876 429 Q CB 0.006 28.681 28.738 -0.104 0.000 0.935 429 Q HN 0.363 nan 8.270 nan 0.000 0.455 430 M N -0.856 118.646 119.600 -0.162 0.000 2.618 430 M HA 0.104 4.589 4.480 0.008 0.000 0.240 430 M C 0.613 176.796 176.300 -0.195 0.000 1.123 430 M CA 0.634 55.853 55.300 -0.136 0.000 1.060 430 M CB 0.589 33.141 32.600 -0.079 0.000 1.535 430 M HN 0.372 nan 8.290 nan 0.000 0.507 431 G N 1.643 110.276 108.800 -0.278 0.000 2.140 431 G HA2 -0.254 3.711 3.960 0.008 0.000 0.211 431 G HA3 -0.254 3.711 3.960 0.008 0.000 0.211 431 G C -0.015 174.629 174.900 -0.426 0.000 1.013 431 G CA -0.271 44.659 45.100 -0.282 0.000 0.705 431 G HN 0.515 nan 8.290 nan 0.000 0.508 432 R N -1.521 118.508 120.500 -0.785 0.000 3.092 432 R HA -0.165 4.180 4.340 0.008 0.000 0.245 432 R C -2.052 173.887 176.300 -0.602 0.000 0.881 432 R CA 0.840 56.130 56.100 -1.351 0.000 0.614 432 R CB -1.443 28.209 30.300 -1.080 0.000 1.128 432 R HN 0.542 nan 8.270 nan 0.000 0.483 433 P HA -0.029 nan 4.420 nan 0.000 0.267 433 P C 0.120 177.514 177.300 0.158 0.000 1.205 433 P CA 0.172 63.259 63.100 -0.022 0.000 0.765 433 P CB 0.751 32.478 31.700 0.045 0.000 0.828 434 R N 1.974 122.393 120.500 -0.135 0.000 2.062 434 R HA 0.048 4.393 4.340 0.008 0.000 0.226 434 R C 0.335 176.234 176.300 -0.668 0.000 1.125 434 R CA 1.354 57.136 56.100 -0.529 0.000 0.966 434 R CB -0.160 29.390 30.300 -1.250 0.000 0.861 434 R HN 0.458 nan 8.270 nan 0.000 0.433 435 F N 1.640 121.673 119.950 0.139 0.000 2.531 435 F HA 0.360 4.892 4.527 0.008 0.000 0.333 435 F C -2.103 173.743 175.800 0.078 0.000 1.292 435 F CA -3.130 54.928 58.000 0.096 0.000 1.184 435 F CB 0.267 39.307 39.000 0.067 0.000 1.426 435 F HN -0.162 nan 8.300 nan 0.000 0.559 436 P HA 0.175 nan 4.420 nan 0.000 0.272 436 P C 0.244 177.571 177.300 0.044 0.000 1.223 436 P CA -0.243 62.913 63.100 0.095 0.000 0.784 436 P CB 0.898 32.649 31.700 0.085 0.000 0.923 437 S N 1.436 117.156 115.700 0.033 0.000 2.596 437 S HA 0.127 4.602 4.470 0.008 0.000 0.260 437 S C 1.347 175.929 174.600 -0.031 0.000 1.336 437 S CA -0.505 57.704 58.200 0.015 0.000 0.993 437 S CB 0.591 63.804 63.200 0.021 0.000 0.923 437 S HN 0.326 nan 8.310 nan 0.000 0.567 438 R N 0.522 121.009 120.500 -0.021 0.000 2.105 438 R HA -0.128 4.217 4.340 0.008 0.000 0.239 438 R C 2.344 178.628 176.300 -0.027 0.000 1.135 438 R CA 1.791 57.871 56.100 -0.034 0.000 0.967 438 R CB -0.670 29.630 30.300 -0.000 0.000 0.861 438 R HN 0.693 nan 8.270 nan 0.000 0.442 439 Q N 0.182 119.978 119.800 -0.007 0.000 2.083 439 Q HA 0.020 4.365 4.340 0.008 0.000 0.198 439 Q C 2.097 178.101 176.000 0.007 0.000 0.969 439 Q CA 1.630 57.435 55.803 0.004 0.000 0.838 439 Q CB -0.234 28.510 28.738 0.011 0.000 0.900 439 Q HN 0.352 nan 8.270 nan 0.000 0.436 440 A N -0.138 122.686 122.820 0.007 0.000 1.933 440 A HA -0.131 4.194 4.320 0.008 0.000 0.218 440 A C 2.271 179.868 177.584 0.022 0.000 1.175 440 A CA 1.342 53.395 52.037 0.026 0.000 0.628 440 A CB -0.764 18.260 19.000 0.040 0.000 0.814 440 A HN 0.233 nan 8.150 nan 0.000 0.444 441 V N 0.144 120.032 119.914 -0.042 0.000 2.407 441 V HA -0.189 3.936 4.120 0.008 0.000 0.248 441 V C 2.575 178.658 176.094 -0.019 0.000 1.055 441 V CA 2.167 64.412 62.300 -0.092 0.000 1.049 441 V CB -0.570 31.070 31.823 -0.306 0.000 0.662 441 V HN 0.491 nan 8.190 nan 0.000 0.455 442 E N -0.330 119.867 120.200 -0.005 0.000 2.107 442 E HA -0.117 4.238 4.350 0.008 0.000 0.191 442 E C 2.363 178.987 176.600 0.040 0.000 0.982 442 E CA 1.409 57.820 56.400 0.019 0.000 0.809 442 E CB -0.641 29.069 29.700 0.018 0.000 0.756 442 E HN 0.523 nan 8.360 nan 0.000 0.459 443 T N 1.734 116.315 114.554 0.044 0.000 2.746 443 T HA -0.085 4.270 4.350 0.008 0.000 0.267 443 T C 2.030 176.780 174.700 0.084 0.000 1.039 443 T CA 0.824 62.959 62.100 0.059 0.000 1.142 443 T CB -0.203 68.697 68.868 0.054 0.000 0.866 443 T HN 0.091 nan 8.240 nan 0.000 0.444 444 L N 0.461 121.746 121.223 0.104 0.000 2.083 444 L HA -0.053 4.292 4.340 0.008 0.000 0.209 444 L C 2.836 179.791 176.870 0.142 0.000 1.083 444 L CA 1.230 56.163 54.840 0.155 0.000 0.752 444 L CB -0.465 41.721 42.059 0.212 0.000 0.899 444 L HN 0.164 nan 8.230 nan 0.000 0.433 445 R N 0.020 120.580 120.500 0.099 0.000 2.092 445 R HA -0.191 4.154 4.340 0.008 0.000 0.231 445 R C 2.273 178.627 176.300 0.091 0.000 1.119 445 R CA 1.388 57.537 56.100 0.082 0.000 0.970 445 R CB -0.071 30.257 30.300 0.046 0.000 0.864 445 R HN 0.405 nan 8.270 nan 0.000 0.440 446 Q N -0.139 119.713 119.800 0.086 0.000 2.083 446 Q HA -0.086 4.259 4.340 0.008 0.000 0.198 446 Q C 1.887 177.951 176.000 0.107 0.000 0.969 446 Q CA 1.268 57.123 55.803 0.088 0.000 0.838 446 Q CB 0.211 28.992 28.738 0.072 0.000 0.900 446 Q HN 0.243 nan 8.270 nan 0.000 0.436 447 V N 0.223 120.204 119.914 0.111 0.000 3.129 447 V HA -0.012 4.113 4.120 0.008 0.000 0.259 447 V C 1.734 177.909 176.094 0.135 0.000 1.116 447 V CA 1.257 63.629 62.300 0.120 0.000 1.127 447 V CB -0.021 31.864 31.823 0.105 0.000 0.742 447 V HN 0.441 nan 8.190 nan 0.000 0.474 448 A N -1.018 121.890 122.820 0.146 0.000 2.206 448 A HA 0.070 4.395 4.320 0.008 0.000 0.211 448 A C 1.147 178.863 177.584 0.221 0.000 1.158 448 A CA 0.250 52.389 52.037 0.170 0.000 0.761 448 A CB -0.180 18.937 19.000 0.196 0.000 0.801 448 A HN 0.536 nan 8.150 nan 0.000 0.473 449 Q N 0.487 120.415 119.800 0.213 0.000 2.352 449 Q HA 0.302 4.648 4.340 0.008 0.000 0.260 449 Q C -2.543 173.591 176.000 0.223 0.000 0.976 449 Q CA -2.334 53.633 55.803 0.273 0.000 0.881 449 Q CB -0.102 28.753 28.738 0.197 0.000 1.235 449 Q HN 0.184 nan 8.270 nan 0.000 0.419 450 P HA 0.005 nan 4.420 nan 0.000 0.271 450 P C -0.439 176.980 177.300 0.199 0.000 1.218 450 P CA 0.004 63.243 63.100 0.232 0.000 0.780 450 P CB 0.408 32.356 31.700 0.414 0.000 0.901 451 H N 1.615 120.683 119.070 -0.004 0.000 2.722 451 H HA 0.252 4.813 4.556 0.008 0.000 0.328 451 H C -0.833 174.423 175.328 -0.119 0.000 1.067 451 H CA -0.473 55.459 56.048 -0.193 0.000 1.447 451 H CB 0.543 29.919 29.762 -0.644 0.000 1.469 451 H HN 0.072 nan 8.280 nan 0.000 0.544 452 V N 7.237 126.951 119.914 -0.334 0.000 2.459 452 V HA 0.285 4.410 4.120 0.008 0.000 0.295 452 V C -0.035 175.764 176.094 -0.491 0.000 1.029 452 V CA -0.584 61.528 62.300 -0.313 0.000 0.874 452 V CB 1.610 33.367 31.823 -0.109 0.000 0.985 452 V HN 0.796 nan 8.190 nan 0.000 0.438 453 M N 4.056 123.417 119.600 -0.398 0.000 2.327 453 M HA 0.606 5.091 4.480 0.008 0.000 0.298 453 M C -0.400 175.751 176.300 -0.250 0.000 1.065 453 M CA -0.250 54.855 55.300 -0.325 0.000 0.916 453 M CB 2.646 35.047 32.600 -0.331 0.000 1.630 453 M HN 0.883 nan 8.290 nan 0.000 0.442 454 T N -0.123 114.315 114.554 -0.194 0.000 2.916 454 T HA 0.885 5.240 4.350 0.008 0.000 0.292 454 T C -1.168 173.421 174.700 -0.185 0.000 1.055 454 T CA -0.760 61.192 62.100 -0.246 0.000 1.009 454 T CB 2.271 71.076 68.868 -0.105 0.000 1.118 454 T HN 0.801 nan 8.240 nan 0.000 0.497 455 E N 0.891 120.935 120.200 -0.260 0.000 2.380 455 E HA 0.324 4.679 4.350 0.008 0.000 0.281 455 E C -1.486 175.060 176.600 -0.090 0.000 0.999 455 E CA -0.990 55.336 56.400 -0.124 0.000 0.800 455 E CB 1.693 31.320 29.700 -0.122 0.000 1.228 455 E HN 0.756 nan 8.360 nan 0.000 0.436 456 Q N 2.020 121.836 119.800 0.027 0.000 2.235 456 Q HA 0.424 4.769 4.340 0.008 0.000 0.250 456 Q C -0.794 175.205 176.000 -0.002 0.000 0.909 456 Q CA -0.627 55.209 55.803 0.056 0.000 0.910 456 Q CB 1.162 29.954 28.738 0.089 0.000 1.223 456 Q HN 0.652 nan 8.270 nan 0.000 0.432 457 R N 1.416 121.912 120.500 -0.008 0.000 2.739 457 R HA 0.547 4.892 4.340 0.008 0.000 0.271 457 R C -1.537 174.759 176.300 -0.006 0.000 1.010 457 R CA -1.032 55.059 56.100 -0.016 0.000 0.897 457 R CB 1.278 31.555 30.300 -0.039 0.000 1.236 457 R HN 0.450 nan 8.270 nan 0.000 0.466 458 R N 1.186 121.683 120.500 -0.005 0.000 2.265 458 R HA 0.458 4.803 4.340 0.008 0.000 0.314 458 R C -0.495 175.803 176.300 -0.004 0.000 1.053 458 R CA 0.113 56.212 56.100 -0.002 0.000 0.931 458 R CB 1.547 31.847 30.300 0.000 0.000 1.024 458 R HN 0.762 nan 8.270 nan 0.000 0.457 459 A N 2.630 125.448 122.820 -0.004 0.000 2.440 459 A HA 0.218 4.543 4.320 0.008 0.000 0.251 459 A C -0.094 177.489 177.584 -0.002 0.000 1.089 459 A CA -0.062 51.972 52.037 -0.004 0.000 0.779 459 A CB 0.286 19.283 19.000 -0.005 0.000 1.022 459 A HN 0.755 nan 8.150 nan 0.000 0.492 460 T N 0.358 114.912 114.554 -0.001 0.000 2.788 460 T HA 0.525 4.880 4.350 0.008 0.000 0.296 460 T C -0.681 174.016 174.700 -0.004 0.000 1.009 460 T CA -0.287 61.812 62.100 -0.001 0.000 0.949 460 T CB 0.486 69.354 68.868 0.000 0.000 0.946 460 T HN 0.709 nan 8.240 nan 0.000 0.453 461 D N 2.470 122.867 120.400 -0.005 0.000 2.809 461 D HA -0.134 4.511 4.640 0.008 0.000 0.234 461 D C 1.103 177.398 176.300 -0.008 0.000 1.111 461 D CA 1.397 55.393 54.000 -0.007 0.000 0.726 461 D CB -1.700 39.094 40.800 -0.010 0.000 1.089 461 D HN 1.635 nan 8.370 nan 0.000 0.436 462 G N -1.283 107.514 108.800 -0.006 0.000 2.341 462 G HA2 -0.137 3.828 3.960 0.008 0.000 0.292 462 G HA3 -0.137 3.828 3.960 0.008 0.000 0.292 462 G C 0.139 175.033 174.900 -0.010 0.000 1.021 462 G CA 0.523 45.618 45.100 -0.007 0.000 0.905 462 G HN 0.815 nan 8.290 nan 0.000 0.508 463 V N -0.385 119.523 119.914 -0.010 0.000 2.969 463 V HA 0.677 4.802 4.120 0.008 0.000 0.304 463 V C -0.422 175.668 176.094 -0.006 0.000 1.192 463 V CA -0.877 61.416 62.300 -0.012 0.000 0.962 463 V CB 2.304 34.119 31.823 -0.013 0.000 1.045 463 V HN 0.295 nan 8.190 nan 0.000 0.428 464 I N 3.248 123.812 120.570 -0.010 0.000 2.498 464 I HA 0.409 4.584 4.170 0.008 0.000 0.290 464 I C -0.837 175.288 176.117 0.014 0.000 1.032 464 I CA -0.714 60.580 61.300 -0.010 0.000 1.073 464 I CB 1.845 39.822 38.000 -0.040 0.000 1.251 464 I HN 0.796 nan 8.210 nan 0.000 0.426 465 H N 7.448 126.485 119.070 -0.056 0.000 2.872 465 H HA 0.399 4.961 4.556 0.009 0.000 0.273 465 H C -1.213 174.076 175.328 -0.066 0.000 1.205 465 H CA -0.199 55.813 56.048 -0.061 0.000 1.342 465 H CB 0.328 30.058 29.762 -0.053 0.000 1.469 465 H HN 0.440 nan 8.280 nan 0.000 0.487 466 L N 4.479 125.490 121.223 -0.353 0.000 2.315 466 L HA 0.165 4.510 4.340 0.008 0.000 0.283 466 L C 0.190 176.785 176.870 -0.458 0.000 1.089 466 L CA -0.297 54.313 54.840 -0.384 0.000 0.833 466 L CB 0.740 42.674 42.059 -0.208 0.000 1.170 466 L HN 0.558 nan 8.230 nan 0.000 0.442 467 S N 5.685 121.093 115.700 -0.488 0.000 2.498 467 S HA 0.631 5.106 4.470 0.008 0.000 0.324 467 S C -0.571 173.940 174.600 -0.148 0.000 1.071 467 S CA -0.525 57.516 58.200 -0.266 0.000 1.113 467 S CB 0.204 63.276 63.200 -0.213 0.000 0.976 467 S HN 0.419 nan 8.310 nan 0.000 0.462 468 I N 4.889 125.400 120.570 -0.098 0.000 2.436 468 I HA 0.421 4.596 4.170 0.008 0.000 0.289 468 I C -0.742 175.346 176.117 -0.048 0.000 1.010 468 I CA -0.911 60.340 61.300 -0.082 0.000 1.098 468 I CB 2.174 40.117 38.000 -0.095 0.000 1.266 468 I HN 0.254 nan 8.210 nan 0.000 0.434 469 V N 7.192 127.089 119.914 -0.029 0.000 2.394 469 V HA 0.411 4.536 4.120 0.008 0.000 0.282 469 V C 0.019 176.116 176.094 0.005 0.000 1.031 469 V CA -0.530 61.765 62.300 -0.009 0.000 0.881 469 V CB 1.569 33.394 31.823 0.003 0.000 0.982 469 V HN 0.463 nan 8.190 nan 0.000 0.451 470 L N 4.982 126.210 121.223 0.008 0.000 2.282 470 L HA 0.513 4.858 4.340 0.008 0.000 0.288 470 L C 0.766 177.661 176.870 0.042 0.000 1.033 470 L CA -0.105 54.754 54.840 0.030 0.000 0.807 470 L CB 1.840 43.911 42.059 0.020 0.000 1.209 470 L HN 0.829 nan 8.230 nan 0.000 0.423 471 S N 2.602 118.340 115.700 0.063 0.000 2.661 471 S HA 0.250 4.725 4.470 0.008 0.000 0.265 471 S C -0.076 174.563 174.600 0.065 0.000 1.225 471 S CA -0.764 57.471 58.200 0.058 0.000 0.986 471 S CB 0.962 64.200 63.200 0.062 0.000 1.008 471 S HN 0.592 nan 8.310 nan 0.000 0.565 472 K N 0.777 121.211 120.400 0.057 0.000 2.447 472 K HA 0.022 4.347 4.320 0.008 0.000 0.281 472 K C -0.263 176.386 176.600 0.081 0.000 1.031 472 K CA 0.259 56.583 56.287 0.062 0.000 1.019 472 K CB -0.395 32.135 32.500 0.049 0.000 0.918 472 K HN 0.642 nan 8.250 nan 0.000 0.476 473 N N 1.927 120.687 118.700 0.099 0.000 2.714 473 N HA -0.219 4.526 4.740 0.008 0.000 0.250 473 N C -0.800 174.794 175.510 0.140 0.000 1.117 473 N CA 1.109 54.233 53.050 0.122 0.000 0.719 473 N CB -0.994 37.553 38.487 0.099 0.000 1.081 473 N HN 0.799 nan 8.380 nan 0.000 0.557 474 E N 0.393 120.681 120.200 0.147 0.000 2.373 474 E HA 0.324 4.679 4.350 0.008 0.000 0.267 474 E C -0.480 176.260 176.600 0.233 0.000 1.032 474 E CA -0.304 56.200 56.400 0.172 0.000 0.889 474 E CB 0.810 30.599 29.700 0.147 0.000 0.984 474 E HN 0.044 nan 8.360 nan 0.000 0.425 475 V N 3.604 123.677 119.914 0.265 0.000 2.540 475 V HA 0.424 4.549 4.120 0.008 0.000 0.302 475 V C -0.115 176.235 176.094 0.427 0.000 1.035 475 V CA -0.696 61.820 62.300 0.360 0.000 0.873 475 V CB 1.792 33.818 31.823 0.338 0.000 0.992 475 V HN 0.750 nan 8.190 nan 0.000 0.428 476 T N 5.209 119.942 114.554 0.298 0.000 2.916 476 T HA 0.525 4.880 4.350 0.008 0.000 0.298 476 T C -1.319 173.246 174.700 -0.223 0.000 1.031 476 T CA -0.400 61.731 62.100 0.050 0.000 0.993 476 T CB 1.313 70.181 68.868 0.000 0.000 1.045 476 T HN 0.580 nan 8.240 nan 0.000 0.454 477 L N 6.264 127.053 121.223 -0.723 0.000 2.275 477 L HA 0.639 4.984 4.340 0.008 0.000 0.288 477 L C -1.051 175.566 176.870 -0.421 0.000 1.046 477 L CA -0.737 53.700 54.840 -0.672 0.000 0.805 477 L CB 0.754 42.158 42.059 -1.092 0.000 1.193 477 L HN 0.702 nan 8.230 nan 0.000 0.426 478 I N 4.618 125.010 120.570 -0.295 0.000 2.406 478 I HA 0.312 4.487 4.170 0.008 0.000 0.290 478 I C -0.547 175.448 176.117 -0.205 0.000 0.999 478 I CA -0.407 60.748 61.300 -0.242 0.000 1.124 478 I CB 2.006 39.885 38.000 -0.203 0.000 1.289 478 I HN 0.554 nan 8.210 nan 0.000 0.441 479 E N 6.859 126.944 120.200 -0.192 0.000 2.199 479 E HA 0.564 4.919 4.350 0.008 0.000 0.265 479 E C -1.094 175.425 176.600 -0.134 0.000 0.882 479 E CA -0.550 55.768 56.400 -0.136 0.000 0.759 479 E CB 2.656 32.298 29.700 -0.097 0.000 1.148 479 E HN 0.435 nan 8.360 nan 0.000 0.412 480 I N 3.557 124.073 120.570 -0.091 0.000 2.390 480 I HA 0.211 4.386 4.170 0.008 0.000 0.283 480 I C -0.038 176.072 176.117 -0.011 0.000 1.016 480 I CA -0.505 60.752 61.300 -0.073 0.000 1.151 480 I CB 0.829 38.782 38.000 -0.078 0.000 1.293 480 I HN 0.313 nan 8.210 nan 0.000 0.458 481 E N 5.398 125.626 120.200 0.046 0.000 2.235 481 E HA 0.299 4.654 4.350 0.008 0.000 0.265 481 E C -0.782 175.868 176.600 0.084 0.000 0.940 481 E CA -0.902 55.550 56.400 0.086 0.000 0.819 481 E CB 2.036 31.833 29.700 0.161 0.000 1.206 481 E HN 0.487 nan 8.360 nan 0.000 0.409 482 Q N 0.926 120.759 119.800 0.055 0.000 2.337 482 Q HA 0.146 4.491 4.340 0.008 0.000 0.270 482 Q C -0.896 175.133 176.000 0.048 0.000 1.002 482 Q CA -0.150 55.678 55.803 0.041 0.000 0.888 482 Q CB 0.827 29.579 28.738 0.023 0.000 1.222 482 Q HN 0.212 nan 8.270 nan 0.000 0.400 483 V N 5.800 125.740 119.914 0.044 0.000 2.364 483 V HA 0.269 4.394 4.120 0.008 0.000 0.272 483 V C -0.071 176.029 176.094 0.011 0.000 1.036 483 V CA -0.279 62.037 62.300 0.027 0.000 0.880 483 V CB 1.120 32.968 31.823 0.042 0.000 0.991 483 V HN 0.725 nan 8.190 nan 0.000 0.460 484 R N 3.067 123.567 120.500 -0.001 0.000 2.565 484 R HA 0.222 4.568 4.340 0.008 0.000 0.286 484 R C -0.380 175.921 176.300 0.001 0.000 1.256 484 R CA -0.517 55.583 56.100 0.000 0.000 1.238 484 R CB 0.244 30.542 30.300 -0.002 0.000 1.153 484 R HN 0.637 nan 8.270 nan 0.000 0.553 485 D N 2.186 122.591 120.400 0.007 0.000 2.358 485 D HA -0.031 4.614 4.640 0.008 0.000 0.258 485 D C 0.173 176.495 176.300 0.036 0.000 1.223 485 D CA 0.365 54.372 54.000 0.012 0.000 0.886 485 D CB 0.855 41.660 40.800 0.008 0.000 1.120 485 D HN 0.462 nan 8.370 nan 0.000 0.482 486 E N 1.827 122.067 120.200 0.068 0.000 2.451 486 E HA 0.032 4.387 4.350 0.008 0.000 0.194 486 E C 1.114 177.865 176.600 0.252 0.000 1.027 486 E CA -0.041 56.439 56.400 0.134 0.000 0.914 486 E CB 0.429 30.224 29.700 0.157 0.000 1.054 486 E HN 0.412 nan 8.360 nan 0.000 0.461 487 T N 0.720 115.356 114.554 0.137 0.000 2.788 487 T HA -0.179 4.176 4.350 0.008 0.000 0.268 487 T C 2.160 176.973 174.700 0.189 0.000 1.044 487 T CA 1.723 63.887 62.100 0.107 0.000 1.139 487 T CB -0.131 68.727 68.868 -0.017 0.000 0.867 487 T HN 0.301 nan 8.240 nan 0.000 0.454 488 S N 1.568 117.340 115.700 0.120 0.000 2.447 488 S HA -0.121 4.354 4.470 0.008 0.000 0.233 488 S C 2.209 176.859 174.600 0.083 0.000 1.006 488 S CA 1.424 59.673 58.200 0.083 0.000 0.957 488 S CB -0.895 62.332 63.200 0.045 0.000 0.773 488 S HN 0.700 nan 8.310 nan 0.000 0.507 489 T N -1.868 112.742 114.554 0.093 0.000 2.985 489 T HA 0.039 4.394 4.350 0.008 0.000 0.266 489 T C 0.394 175.071 174.700 -0.039 0.000 1.076 489 T CA 0.129 62.224 62.100 -0.008 0.000 1.135 489 T CB -0.863 67.948 68.868 -0.094 0.000 0.890 489 T HN 0.432 nan 8.240 nan 0.000 0.480 490 Y N 2.835 123.126 120.300 -0.016 0.000 2.532 490 Y HA 0.448 5.003 4.550 0.008 0.000 0.337 490 Y C 0.289 176.181 175.900 -0.013 0.000 1.274 490 Y CA -1.282 56.808 58.100 -0.016 0.000 1.817 490 Y CB -0.899 37.549 38.460 -0.020 0.000 1.769 490 Y HN -0.028 nan 8.280 nan 0.000 0.447 491 V N 1.951 121.914 119.914 0.082 0.000 2.485 491 V HA 0.255 4.380 4.120 0.008 0.000 0.287 491 V C 1.238 177.364 176.094 0.054 0.000 1.022 491 V CA 0.936 63.270 62.300 0.055 0.000 1.067 491 V CB 0.427 32.264 31.823 0.023 0.000 0.967 491 V HN 0.995 nan 8.190 nan 0.000 0.479 492 G N 4.011 112.840 108.800 0.047 0.000 2.176 492 G HA2 -0.253 3.712 3.960 0.008 0.000 0.253 492 G HA3 -0.253 3.712 3.960 0.008 0.000 0.253 492 G C 0.177 175.101 174.900 0.040 0.000 0.979 492 G CA 0.227 45.349 45.100 0.037 0.000 0.641 492 G HN 0.852 nan 8.290 nan 0.000 0.530 493 L N 0.883 122.142 121.223 0.060 0.000 2.559 493 L HA 0.477 4.822 4.340 0.008 0.000 0.282 493 L C -0.208 176.665 176.870 0.004 0.000 1.232 493 L CA 0.933 55.795 54.840 0.037 0.000 0.885 493 L CB 0.661 42.739 42.059 0.031 0.000 1.131 493 L HN 0.239 nan 8.230 nan 0.000 0.498 494 D N 2.616 123.012 120.400 -0.007 0.000 2.419 494 D HA 0.143 4.788 4.640 0.008 0.000 0.219 494 D C -0.030 176.264 176.300 -0.010 0.000 1.349 494 D CA -0.449 53.546 54.000 -0.008 0.000 0.964 494 D CB 1.078 41.881 40.800 0.006 0.000 1.463 494 D HN 0.550 nan 8.370 nan 0.000 0.573 495 D N 2.172 122.558 120.400 -0.023 0.000 2.218 495 D HA -0.029 4.616 4.640 0.008 0.000 0.204 495 D C 2.065 178.395 176.300 0.051 0.000 0.976 495 D CA 1.173 55.161 54.000 -0.020 0.000 0.853 495 D CB 0.004 40.774 40.800 -0.050 0.000 0.939 495 D HN 0.633 nan 8.370 nan 0.000 0.481 496 G N 0.845 109.673 108.800 0.047 0.000 2.501 496 G HA2 -0.230 3.735 3.960 0.008 0.000 0.220 496 G HA3 -0.230 3.735 3.960 0.008 0.000 0.220 496 G C 1.311 176.242 174.900 0.053 0.000 1.114 496 G CA 0.382 45.516 45.100 0.057 0.000 0.757 496 G HN 0.201 nan 8.290 nan 0.000 0.559 497 E N -0.153 120.072 120.200 0.042 0.000 2.489 497 E HA 0.139 4.494 4.350 0.008 0.000 0.193 497 E C 0.536 177.167 176.600 0.053 0.000 1.057 497 E CA -0.012 56.411 56.400 0.038 0.000 0.866 497 E CB 0.368 30.083 29.700 0.025 0.000 0.916 497 E HN 0.464 nan 8.360 nan 0.000 0.500 498 I N 1.230 121.851 120.570 0.085 0.000 2.437 498 I HA 0.084 4.259 4.170 0.008 0.000 0.298 498 I C 0.433 176.663 176.117 0.188 0.000 0.984 498 I CA -0.665 60.712 61.300 0.129 0.000 1.214 498 I CB 1.469 39.544 38.000 0.124 0.000 1.365 498 I HN -0.284 nan 8.210 nan 0.000 0.469 499 T N 4.062 118.705 114.554 0.147 0.000 2.765 499 T HA -0.050 4.305 4.350 0.008 0.000 0.275 499 T C 1.028 175.746 174.700 0.031 0.000 1.007 499 T CA 1.088 63.240 62.100 0.086 0.000 1.175 499 T CB 0.078 68.985 68.868 0.066 0.000 0.993 499 T HN 1.070 nan 8.240 nan 0.000 0.510 500 S N 1.132 116.782 115.700 -0.083 0.000 2.769 500 S HA -0.228 4.247 4.470 0.008 0.000 0.264 500 S C 0.069 174.445 174.600 -0.373 0.000 1.288 500 S CA 1.023 59.063 58.200 -0.266 0.000 1.378 500 S CB -2.270 60.680 63.200 -0.416 0.000 1.702 500 S HN 0.725 nan 8.310 nan 0.000 0.656 501 Y N 2.373 122.670 120.300 -0.004 0.000 2.488 501 Y HA 0.767 5.322 4.550 0.009 0.000 0.325 501 Y C 0.963 176.859 175.900 -0.007 0.000 1.204 501 Y CA 0.115 58.212 58.100 -0.006 0.000 1.229 501 Y CB 1.863 40.318 38.460 -0.009 0.000 1.274 501 Y HN 0.612 nan 8.280 nan 0.000 0.493 502 S N 0.000 115.807 115.700 0.178 0.000 2.498 502 S HA 0.000 4.475 4.470 0.008 0.000 0.327 502 S CA 0.000 58.253 58.200 0.088 0.000 1.107 502 S CB 0.000 63.229 63.200 0.048 0.000 0.593 502 S HN 0.000 nan 8.310 nan 0.000 0.517