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 1pxt_1_B DATA FIRST_RESID 28 DATA SEQUENCE LLEKRPEDVV IVAANRSAIG KGFKGAFKDV NTDYLLYNFL NEFIGRFPEP DATA SEQUENCE LRADLNLIEE VACGNVLNVG AGATEHRAAC LASGIPYSTP FVALNRQCSS DATA SEQUENCE GLTAVNDIAN KIKVGQIDIG LALGVESMTN NYKNXXXXXX XXXXXXXKNR DATA SEQUENCE EAKKCLXXMG ITNENXXXXX XXXRKDQDEF AANSYQKAYK AKNEGLFEDE DATA SEQUENCE ILPIKLPDGS ICQSDEGPRP NVTAESLXXX XXXXXXXXXX XXXXXXSQVS DATA SEQUENCE DGVAGVLLAR RSVANQLNLP VLGRYIDFQT VGVPPEIMGV GPAYAIPKVL DATA SEQUENCE EATGLQVQDI DIFEINEAFA AQALYCIHKL GIDLNKVNPR GGAIALGHPL DATA SEQUENCE GCTGARQVAT ILRELKKDQI GVVSMCIGTG MGAAAIFIKE 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.868 176.870 -0.003 0.000 1.165 28 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 28 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 29 L N 0.819 122.042 121.223 -0.001 0.000 2.591 29 L HA 0.127 4.468 4.340 0.000 0.000 0.228 29 L C 0.741 177.614 176.870 0.005 0.000 1.133 29 L CA 0.345 55.187 54.840 0.002 0.000 0.880 29 L CB 0.174 42.233 42.059 0.000 0.000 1.033 29 L HN 0.148 nan 8.230 nan 0.000 0.450 30 E N 1.889 122.092 120.200 0.004 0.000 2.217 30 E HA 0.060 4.410 4.350 0.000 0.000 0.279 30 E C -0.381 176.223 176.600 0.007 0.000 1.068 30 E CA -0.281 56.122 56.400 0.005 0.000 0.882 30 E CB 0.558 30.259 29.700 0.003 0.000 1.039 30 E HN 0.117 nan 8.360 nan 0.000 0.418 31 K N 5.015 125.420 120.400 0.008 0.000 2.292 31 K HA 0.193 4.513 4.320 0.000 0.000 0.290 31 K C -0.077 176.528 176.600 0.008 0.000 1.083 31 K CA -0.041 56.252 56.287 0.011 0.000 0.918 31 K CB 0.774 33.281 32.500 0.011 0.000 1.089 31 K HN 0.282 nan 8.250 nan 0.000 0.473 32 R N 2.870 123.375 120.500 0.009 0.000 2.573 32 R HA 0.155 4.495 4.340 0.000 0.000 0.272 32 R C -1.572 174.731 176.300 0.006 0.000 1.009 32 R CA -1.973 54.131 56.100 0.006 0.000 1.059 32 R CB 0.545 30.849 30.300 0.006 0.000 1.112 32 R HN 0.349 nan 8.270 nan 0.000 0.517 33 P HA -0.066 nan 4.420 nan 0.000 0.237 33 P C -0.479 176.820 177.300 -0.002 0.000 1.178 33 P CA 0.992 64.092 63.100 -0.001 0.000 0.766 33 P CB 0.300 31.998 31.700 -0.003 0.000 0.876 34 E N -0.226 119.974 120.200 0.001 0.000 2.423 34 E HA 0.159 4.509 4.350 0.000 0.000 0.198 34 E C -0.172 176.432 176.600 0.007 0.000 1.038 34 E CA -0.287 56.113 56.400 -0.000 0.000 1.011 34 E CB -0.508 29.192 29.700 -0.000 0.000 1.118 34 E HN 0.176 nan 8.360 nan 0.000 0.451 35 D N 0.560 120.967 120.400 0.012 0.000 2.304 35 D HA 0.129 4.769 4.640 0.000 0.000 0.247 35 D C -0.149 176.166 176.300 0.024 0.000 1.089 35 D CA -0.555 53.461 54.000 0.026 0.000 0.910 35 D CB 1.726 42.545 40.800 0.031 0.000 1.199 35 D HN -0.114 nan 8.370 nan 0.000 0.426 36 V N 2.202 122.144 119.914 0.046 0.000 2.368 36 V HA 0.150 4.270 4.120 0.000 0.000 0.266 36 V C 0.430 176.563 176.094 0.066 0.000 1.045 36 V CA -0.521 61.789 62.300 0.018 0.000 0.899 36 V CB 1.307 33.096 31.823 -0.056 0.000 1.006 36 V HN 0.210 nan 8.190 nan 0.000 0.470 37 V N 6.799 126.739 119.914 0.043 0.000 2.483 37 V HA 0.454 4.575 4.120 0.000 0.000 0.295 37 V C -0.162 175.980 176.094 0.079 0.000 1.035 37 V CA -0.579 61.760 62.300 0.065 0.000 0.896 37 V CB 1.959 33.802 31.823 0.034 0.000 0.986 37 V HN 0.681 nan 8.190 nan 0.000 0.447 38 I N 5.730 126.377 120.570 0.128 0.000 2.301 38 I HA 0.190 4.361 4.170 0.000 0.000 0.292 38 I C 0.870 177.049 176.117 0.102 0.000 1.046 38 I CA 0.638 62.025 61.300 0.146 0.000 1.282 38 I CB 1.419 39.547 38.000 0.214 0.000 1.409 38 I HN 0.354 nan 8.210 nan 0.000 0.484 39 V N 5.479 125.436 119.914 0.072 0.000 2.725 39 V HA 0.351 4.471 4.120 0.000 0.000 0.247 39 V C 0.802 176.952 176.094 0.094 0.000 1.058 39 V CA 1.066 63.390 62.300 0.040 0.000 1.080 39 V CB -0.161 31.631 31.823 -0.052 0.000 0.713 39 V HN 0.825 nan 8.190 nan 0.000 0.465 40 A N -0.618 122.306 122.820 0.173 0.000 2.566 40 A HA 0.857 5.177 4.320 0.000 0.000 0.297 40 A C -1.004 176.834 177.584 0.422 0.000 1.059 40 A CA 0.162 52.380 52.037 0.301 0.000 0.691 40 A CB 1.606 20.826 19.000 0.367 0.000 1.282 40 A HN 0.627 nan 8.150 nan 0.000 0.401 41 A N 2.388 125.422 122.820 0.357 0.000 2.446 41 A HA 0.755 5.075 4.320 0.000 0.000 0.282 41 A C -1.091 176.572 177.584 0.133 0.000 1.102 41 A CA -0.453 51.740 52.037 0.260 0.000 0.737 41 A CB 0.821 19.910 19.000 0.147 0.000 1.212 41 A HN 0.723 nan 8.150 nan 0.000 0.434 42 N N 0.608 119.279 118.700 -0.048 0.000 2.405 42 N HA 0.805 5.545 4.740 0.000 0.000 0.285 42 N C -0.441 175.066 175.510 -0.005 0.000 1.262 42 N CA -0.577 52.413 53.050 -0.100 0.000 0.773 42 N CB 1.926 40.251 38.487 -0.270 0.000 1.490 42 N HN 0.860 nan 8.380 nan 0.000 0.486 43 R N -1.711 118.826 120.500 0.062 0.000 2.781 43 R HA 0.755 5.095 4.340 0.000 0.000 0.269 43 R C -0.966 175.361 176.300 0.045 0.000 1.025 43 R CA -0.753 55.325 56.100 -0.036 0.000 0.914 43 R CB 0.719 30.949 30.300 -0.117 0.000 1.236 43 R HN 0.589 nan 8.270 nan 0.000 0.465 44 S N 0.535 116.210 115.700 -0.042 0.000 2.738 44 S HA 0.725 5.196 4.470 0.000 0.000 0.284 44 S C 0.214 174.836 174.600 0.037 0.000 1.146 44 S CA -0.557 57.680 58.200 0.062 0.000 0.997 44 S CB 1.335 64.577 63.200 0.070 0.000 1.081 44 S HN 0.859 nan 8.310 nan 0.000 0.553 45 A N 0.535 123.411 122.820 0.093 0.000 2.440 45 A HA 0.492 4.812 4.320 0.000 0.000 0.251 45 A C 0.094 177.715 177.584 0.062 0.000 1.089 45 A CA -0.631 51.420 52.037 0.023 0.000 0.779 45 A CB -0.665 18.338 19.000 0.005 0.000 1.022 45 A HN 0.751 nan 8.150 nan 0.000 0.492 46 I N 3.193 123.747 120.570 -0.026 0.000 2.363 46 I HA 0.247 4.417 4.170 0.000 0.000 0.292 46 I C 1.302 177.382 176.117 -0.062 0.000 1.075 46 I CA 0.081 61.387 61.300 0.009 0.000 1.333 46 I CB 0.705 38.669 38.000 -0.059 0.000 1.415 46 I HN 0.756 nan 8.210 nan 0.000 0.502 47 G N 5.908 114.653 108.800 -0.091 0.000 2.616 47 G HA2 0.272 4.232 3.960 0.000 0.000 0.268 47 G HA3 0.272 4.232 3.960 0.000 0.000 0.268 47 G C -0.355 174.471 174.900 -0.124 0.000 1.213 47 G CA -0.648 44.261 45.100 -0.318 0.000 0.926 47 G HN 0.523 nan 8.290 nan 0.000 0.523 48 K N -0.032 120.293 120.400 -0.124 0.000 2.201 48 K HA 0.361 4.681 4.320 0.000 0.000 0.278 48 K C 0.716 177.276 176.600 -0.066 0.000 1.027 48 K CA -0.251 56.002 56.287 -0.056 0.000 0.909 48 K CB 1.260 33.749 32.500 -0.019 0.000 1.062 48 K HN 0.525 nan 8.250 nan 0.000 0.465 49 G N 2.068 110.812 108.800 -0.093 0.000 2.380 49 G HA2 0.122 4.082 3.960 0.000 0.000 0.242 49 G HA3 0.122 4.082 3.960 0.000 0.000 0.242 49 G C 0.142 174.921 174.900 -0.202 0.000 1.298 49 G CA -0.008 44.917 45.100 -0.291 0.000 0.878 49 G HN 0.729 nan 8.290 nan 0.000 0.542 50 F N -0.419 119.556 119.950 0.043 0.000 2.555 50 F HA -0.303 4.224 4.527 0.000 0.000 0.693 50 F C 2.252 178.068 175.800 0.028 0.000 0.487 50 F CA 2.118 60.142 58.000 0.040 0.000 0.748 50 F CB -0.991 38.037 39.000 0.046 0.000 1.624 50 F HN 0.452 nan 8.300 nan 0.000 0.266 51 K N 1.211 121.712 120.400 0.168 0.000 2.098 51 K HA 0.214 4.534 4.320 0.000 0.000 0.203 51 K C 1.650 178.266 176.600 0.025 0.000 1.051 51 K CA 0.928 57.270 56.287 0.092 0.000 0.957 51 K CB -0.891 31.659 32.500 0.083 0.000 0.738 51 K HN 0.444 nan 8.250 nan 0.000 0.447 52 G N 0.844 109.635 108.800 -0.014 0.000 3.269 52 G HA2 -0.057 3.903 3.960 0.000 0.000 0.267 52 G HA3 -0.057 3.903 3.960 0.000 0.000 0.267 52 G C 1.108 175.942 174.900 -0.109 0.000 1.280 52 G CA 0.670 45.719 45.100 -0.084 0.000 0.962 52 G HN 0.296 nan 8.290 nan 0.000 0.648 53 A N -0.991 121.675 122.820 -0.256 0.000 2.014 53 A HA 0.183 4.503 4.320 0.000 0.000 0.218 53 A C 1.893 179.411 177.584 -0.109 0.000 1.163 53 A CA 1.381 53.257 52.037 -0.270 0.000 0.652 53 A CB -0.215 18.484 19.000 -0.502 0.000 0.808 53 A HN 0.466 nan 8.150 nan 0.000 0.449 54 F N 0.566 120.501 119.950 -0.026 0.000 2.754 54 F HA 0.070 4.597 4.527 0.000 0.000 0.297 54 F C 2.140 177.908 175.800 -0.053 0.000 1.122 54 F CA 0.198 58.179 58.000 -0.032 0.000 1.400 54 F CB -0.370 38.605 39.000 -0.041 0.000 1.117 54 F HN 0.398 nan 8.300 nan 0.000 0.587 55 K N 0.563 121.028 120.400 0.108 0.000 2.127 55 K HA -0.263 4.057 4.320 0.000 0.000 0.212 55 K C 0.411 177.033 176.600 0.036 0.000 1.050 55 K CA 2.417 58.730 56.287 0.043 0.000 0.929 55 K CB -0.692 31.831 32.500 0.039 0.000 0.715 55 K HN 0.188 nan 8.250 nan 0.000 0.457 56 D N 0.952 121.369 120.400 0.027 0.000 2.325 56 D HA 0.102 4.742 4.640 0.000 0.000 0.234 56 D C -0.267 176.000 176.300 -0.054 0.000 1.122 56 D CA 0.149 54.144 54.000 -0.009 0.000 0.850 56 D CB 0.578 41.365 40.800 -0.022 0.000 0.921 56 D HN 0.014 nan 8.370 nan 0.000 0.513 57 V N 0.431 120.325 119.914 -0.033 0.000 2.925 57 V HA 0.245 4.365 4.120 0.000 0.000 0.311 57 V C -0.358 175.724 176.094 -0.020 0.000 1.104 57 V CA -0.909 61.346 62.300 -0.074 0.000 0.954 57 V CB 2.994 34.745 31.823 -0.120 0.000 1.022 57 V HN -0.081 nan 8.190 nan 0.000 0.427 58 N N 0.142 118.845 118.700 0.006 0.000 2.525 58 N HA 0.353 5.093 4.740 0.000 0.000 0.288 58 N C 1.309 176.837 175.510 0.030 0.000 1.242 58 N CA 0.140 53.200 53.050 0.016 0.000 0.905 58 N CB 1.870 40.378 38.487 0.034 0.000 1.258 58 N HN 0.827 nan 8.380 nan 0.000 0.551 59 T N -1.993 112.578 114.554 0.028 0.000 2.802 59 T HA -0.263 4.087 4.350 0.000 0.000 0.269 59 T C 1.192 175.918 174.700 0.044 0.000 1.062 59 T CA 1.801 63.908 62.100 0.012 0.000 1.133 59 T CB -0.480 68.465 68.868 0.129 0.000 0.852 59 T HN 0.705 nan 8.240 nan 0.000 0.485 60 D N 0.187 120.668 120.400 0.136 0.000 2.117 60 D HA -0.173 4.468 4.640 0.000 0.000 0.198 60 D C 1.977 178.375 176.300 0.162 0.000 0.982 60 D CA 1.055 55.148 54.000 0.156 0.000 0.828 60 D CB -0.874 40.006 40.800 0.134 0.000 0.967 60 D HN 0.576 nan 8.370 nan 0.000 0.464 61 Y N 1.141 121.469 120.300 0.046 0.000 2.269 61 Y HA 0.099 4.649 4.550 0.000 0.000 0.294 61 Y C 2.425 178.346 175.900 0.036 0.000 1.120 61 Y CA 0.733 58.886 58.100 0.090 0.000 1.159 61 Y CB -0.153 38.337 38.460 0.051 0.000 1.024 61 Y HN -0.163 nan 8.280 nan 0.000 0.532 62 L N -0.506 120.766 121.223 0.081 0.000 1.989 62 L HA -0.259 4.082 4.340 0.000 0.000 0.211 62 L C 2.409 179.213 176.870 -0.111 0.000 1.071 62 L CA 1.552 56.312 54.840 -0.133 0.000 0.749 62 L CB -0.884 40.989 42.059 -0.310 0.000 0.890 62 L HN 0.319 nan 8.230 nan 0.000 0.431 63 L N -1.032 120.149 121.223 -0.069 0.000 2.017 63 L HA -0.284 4.056 4.340 0.000 0.000 0.208 63 L C 2.561 179.497 176.870 0.109 0.000 1.073 63 L CA 1.663 56.498 54.840 -0.008 0.000 0.745 63 L CB -0.702 41.324 42.059 -0.055 0.000 0.894 63 L HN 0.186 nan 8.230 nan 0.000 0.432 64 Y N 0.821 121.090 120.300 -0.052 0.000 2.053 64 Y HA -0.336 4.215 4.550 0.000 0.000 0.277 64 Y C 2.475 178.313 175.900 -0.103 0.000 1.159 64 Y CA 2.227 60.286 58.100 -0.067 0.000 1.125 64 Y CB -0.794 37.597 38.460 -0.115 0.000 0.969 64 Y HN 0.365 nan 8.280 nan 0.000 0.492 65 N N -0.090 118.416 118.700 -0.323 0.000 2.084 65 N HA -0.233 4.507 4.740 0.000 0.000 0.190 65 N C 1.961 177.347 175.510 -0.208 0.000 1.030 65 N CA 1.784 54.577 53.050 -0.429 0.000 0.849 65 N CB -1.190 37.028 38.487 -0.449 0.000 1.012 65 N HN 0.521 nan 8.380 nan 0.000 0.423 66 F N 1.837 121.645 119.950 -0.236 0.000 2.126 66 F HA -0.153 4.374 4.527 0.000 0.000 0.299 66 F C 2.001 177.712 175.800 -0.148 0.000 1.096 66 F CA 0.901 58.784 58.000 -0.194 0.000 1.255 66 F CB -0.261 38.617 39.000 -0.204 0.000 0.997 66 F HN -0.120 nan 8.300 nan 0.000 0.479 67 L N 1.296 122.500 121.223 -0.032 0.000 1.989 67 L HA -0.282 4.058 4.340 0.000 0.000 0.211 67 L C 2.302 179.037 176.870 -0.226 0.000 1.071 67 L CA 1.682 56.471 54.840 -0.085 0.000 0.749 67 L CB -1.765 40.347 42.059 0.090 0.000 0.890 67 L HN 0.228 nan 8.230 nan 0.000 0.431 68 N N -0.456 118.088 118.700 -0.260 0.000 2.137 68 N HA -0.196 4.544 4.740 0.000 0.000 0.190 68 N C 1.719 177.064 175.510 -0.276 0.000 1.017 68 N CA 1.118 54.001 53.050 -0.280 0.000 0.859 68 N CB -0.050 38.206 38.487 -0.384 0.000 1.002 68 N HN 0.387 nan 8.380 nan 0.000 0.428 69 E N 0.406 120.419 120.200 -0.311 0.000 2.016 69 E HA -0.077 4.273 4.350 0.000 0.000 0.190 69 E C 1.786 178.184 176.600 -0.336 0.000 0.985 69 E CA 0.289 56.515 56.400 -0.290 0.000 0.802 69 E CB -0.671 28.862 29.700 -0.279 0.000 0.762 69 E HN 0.223 nan 8.360 nan 0.000 0.448 70 F N 1.645 121.140 119.950 -0.759 0.000 2.147 70 F HA -0.195 4.332 4.527 0.000 0.000 0.301 70 F C 2.223 177.324 175.800 -1.165 0.000 1.084 70 F CA 0.954 58.391 58.000 -0.939 0.000 1.268 70 F CB -0.555 37.760 39.000 -1.142 0.000 1.009 70 F HN -0.045 nan 8.300 nan 0.000 0.486 71 I N -0.690 119.393 120.570 -0.810 0.000 2.315 71 I HA -0.201 3.970 4.170 0.000 0.000 0.248 71 I C 2.699 178.589 176.117 -0.378 0.000 1.117 71 I CA 1.294 62.142 61.300 -0.753 0.000 1.404 71 I CB -1.125 36.712 38.000 -0.272 0.000 1.071 71 I HN 0.184 nan 8.210 nan 0.000 0.419 72 G N 0.241 108.877 108.800 -0.274 0.000 2.422 72 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 72 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 72 G C 1.729 176.558 174.900 -0.117 0.000 1.140 72 G CA 0.104 45.118 45.100 -0.144 0.000 0.775 72 G HN 0.245 nan 8.290 nan 0.000 0.545 73 R N -0.534 119.852 120.500 -0.189 0.000 2.346 73 R HA 0.087 4.428 4.340 0.000 0.000 0.199 73 R C -0.308 176.000 176.300 0.014 0.000 1.015 73 R CA -0.223 55.822 56.100 -0.091 0.000 1.058 73 R CB -0.299 29.961 30.300 -0.067 0.000 0.921 73 R HN 0.160 nan 8.270 nan 0.000 0.475 74 F N 1.246 121.114 119.950 -0.136 0.000 2.385 74 F HA 0.392 4.919 4.527 0.000 0.000 0.336 74 F C -1.739 173.998 175.800 -0.105 0.000 1.100 74 F CA -3.560 54.342 58.000 -0.164 0.000 1.116 74 F CB 0.756 39.627 39.000 -0.214 0.000 1.166 74 F HN -0.125 nan 8.300 nan 0.000 0.511 75 P HA -0.008 nan 4.420 nan 0.000 0.265 75 P C 0.832 178.127 177.300 -0.008 0.000 1.187 75 P CA 0.164 63.266 63.100 0.003 0.000 0.766 75 P CB 0.688 32.360 31.700 -0.047 0.000 0.820 76 E N 4.129 124.325 120.200 -0.008 0.000 2.114 76 E HA -0.188 4.162 4.350 0.000 0.000 0.199 76 E C -0.597 175.985 176.600 -0.028 0.000 1.008 76 E CA 2.107 58.500 56.400 -0.012 0.000 0.810 76 E CB -1.774 27.919 29.700 -0.011 0.000 0.739 76 E HN 0.523 nan 8.360 nan 0.000 0.456 77 P HA -0.115 nan 4.420 nan 0.000 0.218 77 P C 1.872 179.130 177.300 -0.072 0.000 1.149 77 P CA 0.943 64.011 63.100 -0.053 0.000 0.817 77 P CB -0.051 31.615 31.700 -0.056 0.000 0.785 78 L N 0.434 121.595 121.223 -0.104 0.000 1.937 78 L HA -0.132 4.208 4.340 0.000 0.000 0.213 78 L C 2.955 179.778 176.870 -0.078 0.000 1.077 78 L CA 1.780 56.529 54.840 -0.152 0.000 0.758 78 L CB -1.032 40.834 42.059 -0.321 0.000 0.888 78 L HN -0.099 nan 8.230 nan 0.000 0.433 79 R N 0.646 121.138 120.500 -0.013 0.000 2.276 79 R HA -0.180 4.160 4.340 0.000 0.000 0.243 79 R C 2.049 178.348 176.300 -0.001 0.000 1.161 79 R CA 1.196 57.315 56.100 0.032 0.000 1.007 79 R CB -0.875 29.460 30.300 0.058 0.000 0.867 79 R HN 0.405 nan 8.270 nan 0.000 0.472 80 A N 1.429 124.238 122.820 -0.019 0.000 1.897 80 A HA -0.129 4.191 4.320 0.000 0.000 0.215 80 A C 0.640 178.206 177.584 -0.029 0.000 1.181 80 A CA 1.282 53.306 52.037 -0.022 0.000 0.620 80 A CB 0.069 19.053 19.000 -0.027 0.000 0.821 80 A HN 0.284 nan 8.150 nan 0.000 0.443 81 D N -1.106 119.269 120.400 -0.042 0.000 2.378 81 D HA 0.434 5.074 4.640 0.000 0.000 0.265 81 D C 0.586 176.850 176.300 -0.060 0.000 1.229 81 D CA -0.282 53.688 54.000 -0.050 0.000 0.914 81 D CB 0.321 41.089 40.800 -0.053 0.000 1.140 81 D HN 0.117 nan 8.370 nan 0.000 0.516 82 L N 2.183 123.378 121.223 -0.046 0.000 2.265 82 L HA -0.091 4.249 4.340 0.000 0.000 0.215 82 L C 1.670 178.505 176.870 -0.057 0.000 1.117 82 L CA 0.625 55.441 54.840 -0.040 0.000 0.782 82 L CB -0.246 41.811 42.059 -0.003 0.000 0.914 82 L HN 0.510 nan 8.230 nan 0.000 0.441 83 N N 0.214 118.870 118.700 -0.073 0.000 2.466 83 N HA -0.102 4.638 4.740 0.000 0.000 0.211 83 N C 1.201 176.667 175.510 -0.074 0.000 1.256 83 N CA 0.350 53.351 53.050 -0.082 0.000 0.840 83 N CB 0.231 38.650 38.487 -0.113 0.000 1.079 83 N HN 0.398 nan 8.380 nan 0.000 0.466 84 L N 0.050 121.225 121.223 -0.080 0.000 2.590 84 L HA 0.349 4.689 4.340 0.000 0.000 0.227 84 L C 0.442 177.255 176.870 -0.095 0.000 1.099 84 L CA 0.031 54.818 54.840 -0.088 0.000 0.872 84 L CB 0.318 42.315 42.059 -0.104 0.000 1.088 84 L HN 0.093 nan 8.230 nan 0.000 0.479 85 I N 0.799 121.315 120.570 -0.090 0.000 2.322 85 I HA 0.004 4.174 4.170 0.000 0.000 0.292 85 I C 0.771 176.858 176.117 -0.050 0.000 1.060 85 I CA 0.200 61.450 61.300 -0.083 0.000 1.309 85 I CB 0.759 38.720 38.000 -0.065 0.000 1.415 85 I HN 0.200 nan 8.210 nan 0.000 0.492 86 E N 5.495 125.665 120.200 -0.050 0.000 2.370 86 E HA 0.291 4.641 4.350 0.000 0.000 0.194 86 E C -0.360 176.228 176.600 -0.021 0.000 1.057 86 E CA -0.113 56.268 56.400 -0.031 0.000 1.011 86 E CB 0.264 29.943 29.700 -0.034 0.000 1.132 86 E HN 0.559 nan 8.360 nan 0.000 0.450 87 E N -0.119 120.069 120.200 -0.021 0.000 2.857 87 E HA 0.109 4.459 4.350 0.000 0.000 0.309 87 E C -2.199 174.372 176.600 -0.048 0.000 1.113 87 E CA -0.376 56.009 56.400 -0.025 0.000 0.906 87 E CB 1.435 31.111 29.700 -0.041 0.000 1.191 87 E HN 0.015 nan 8.360 nan 0.000 0.449 88 V N 2.923 122.784 119.914 -0.088 0.000 2.340 88 V HA 0.804 4.924 4.120 0.000 0.000 0.277 88 V C -0.144 175.692 176.094 -0.431 0.000 1.017 88 V CA -0.231 61.948 62.300 -0.201 0.000 0.820 88 V CB 1.264 32.983 31.823 -0.173 0.000 1.028 88 V HN 0.799 nan 8.190 nan 0.000 0.436 89 A N 3.503 126.151 122.820 -0.286 0.000 2.289 89 A HA 0.606 4.926 4.320 0.000 0.000 0.298 89 A C -0.183 177.225 177.584 -0.294 0.000 1.208 89 A CA -0.235 51.634 52.037 -0.280 0.000 0.845 89 A CB 0.662 19.575 19.000 -0.145 0.000 1.125 89 A HN 0.869 nan 8.150 nan 0.000 0.517 90 C N 3.374 122.467 119.300 -0.344 0.000 2.322 90 C HA 0.712 5.172 4.460 0.000 0.000 0.324 90 C C 0.841 175.835 174.990 0.007 0.000 1.249 90 C CA -0.061 58.859 59.018 -0.163 0.000 1.453 90 C CB -0.149 27.507 27.740 -0.140 0.000 2.145 90 C HN 1.083 nan 8.230 nan 0.000 0.466 91 G N 4.571 113.373 108.800 0.003 0.000 2.415 91 G HA2 0.489 4.449 3.960 0.000 0.000 0.269 91 G HA3 0.489 4.449 3.960 0.000 0.000 0.269 91 G C -0.675 174.263 174.900 0.063 0.000 1.209 91 G CA 0.043 45.164 45.100 0.036 0.000 0.835 91 G HN 0.886 nan 8.290 nan 0.000 0.534 92 N N 1.101 119.849 118.700 0.080 0.000 2.647 92 N HA 0.063 4.803 4.740 0.000 0.000 0.259 92 N C -0.073 175.472 175.510 0.057 0.000 1.098 92 N CA -0.543 52.560 53.050 0.088 0.000 0.984 92 N CB 2.038 40.650 38.487 0.208 0.000 1.683 92 N HN 0.116 nan 8.380 nan 0.000 0.501 93 V N 2.951 122.880 119.914 0.025 0.000 3.379 93 V HA 0.189 4.309 4.120 0.000 0.000 0.249 93 V C 1.647 177.757 176.094 0.027 0.000 1.184 93 V CA 0.646 62.959 62.300 0.022 0.000 1.106 93 V CB 0.185 32.006 31.823 -0.005 0.000 0.826 93 V HN 0.623 nan 8.190 nan 0.000 0.465 94 L N -0.475 120.755 121.223 0.012 0.000 2.701 94 L HA 0.320 4.661 4.340 0.000 0.000 0.238 94 L C 0.379 177.266 176.870 0.027 0.000 1.106 94 L CA -0.027 54.828 54.840 0.025 0.000 0.898 94 L CB 0.036 42.088 42.059 -0.011 0.000 1.188 94 L HN 0.294 nan 8.230 nan 0.000 0.508 95 N N -0.225 118.485 118.700 0.017 0.000 2.424 95 N HA 0.160 4.900 4.740 0.000 0.000 0.257 95 N C -0.325 175.178 175.510 -0.012 0.000 1.250 95 N CA -0.364 52.682 53.050 -0.006 0.000 0.946 95 N CB 0.929 39.386 38.487 -0.051 0.000 1.175 95 N HN -0.263 nan 8.380 nan 0.000 0.477 96 V N 1.238 121.138 119.914 -0.023 0.000 2.485 96 V HA 0.200 4.321 4.120 0.000 0.000 0.287 96 V C 1.349 177.420 176.094 -0.038 0.000 1.022 96 V CA 1.003 63.291 62.300 -0.020 0.000 1.067 96 V CB -0.087 31.723 31.823 -0.022 0.000 0.967 96 V HN 0.950 nan 8.190 nan 0.000 0.479 97 G N 4.573 113.361 108.800 -0.018 0.000 2.203 97 G HA2 -0.002 3.958 3.960 0.000 0.000 0.263 97 G HA3 -0.002 3.958 3.960 0.000 0.000 0.263 97 G C 0.785 175.674 174.900 -0.018 0.000 1.012 97 G CA 0.369 45.459 45.100 -0.018 0.000 0.749 97 G HN 2.510 nan 8.290 nan 0.000 0.512 98 A N -1.763 121.049 122.820 -0.014 0.000 2.925 98 A HA 0.377 4.697 4.320 0.000 0.000 0.265 98 A C 2.502 180.039 177.584 -0.078 0.000 1.419 98 A CA 1.327 53.368 52.037 0.006 0.000 0.807 98 A CB -1.533 17.501 19.000 0.056 0.000 1.043 98 A HN 2.772 nan 8.150 nan 0.000 0.600 99 G N -2.410 106.251 108.800 -0.232 0.000 2.180 99 G HA2 0.020 3.981 3.960 0.000 0.000 0.263 99 G HA3 0.020 3.981 3.960 0.000 0.000 0.263 99 G C 1.601 176.132 174.900 -0.614 0.000 0.989 99 G CA 1.487 46.206 45.100 -0.635 0.000 0.692 99 G HN 2.425 nan 8.290 nan 0.000 0.526 100 A N -0.810 121.859 122.820 -0.252 0.000 1.948 100 A HA 0.008 4.328 4.320 0.000 0.000 0.220 100 A C 2.487 179.813 177.584 -0.430 0.000 1.177 100 A CA 2.813 54.697 52.037 -0.256 0.000 0.636 100 A CB -0.674 18.274 19.000 -0.087 0.000 0.815 100 A HN 0.814 nan 8.150 nan 0.000 0.449 101 T N 0.171 114.551 114.554 -0.290 0.000 2.896 101 T HA -0.085 4.265 4.350 0.000 0.000 0.263 101 T C 1.868 176.439 174.700 -0.216 0.000 1.050 101 T CA 1.249 63.203 62.100 -0.242 0.000 1.140 101 T CB -0.203 68.574 68.868 -0.151 0.000 0.877 101 T HN 0.843 nan 8.240 nan 0.000 0.457 102 E N 1.502 121.585 120.200 -0.196 0.000 2.158 102 E HA -0.162 4.188 4.350 0.000 0.000 0.191 102 E C 1.596 178.231 176.600 0.059 0.000 0.982 102 E CA 1.155 57.510 56.400 -0.074 0.000 0.823 102 E CB -0.645 29.030 29.700 -0.042 0.000 0.766 102 E HN 0.690 nan 8.360 nan 0.000 0.468 103 H N 0.608 119.630 119.070 -0.080 0.000 2.428 103 H HA 0.040 4.596 4.556 0.000 0.000 0.296 103 H C 2.347 177.672 175.328 -0.006 0.000 1.062 103 H CA 1.141 57.222 56.048 0.056 0.000 1.350 103 H CB 0.171 30.120 29.762 0.313 0.000 1.403 103 H HN 0.076 nan 8.280 nan 0.000 0.533 104 R N 1.446 121.715 120.500 -0.386 0.000 2.153 104 R HA 0.021 4.362 4.340 0.000 0.000 0.218 104 R C 2.220 178.474 176.300 -0.076 0.000 1.072 104 R CA 1.068 56.928 56.100 -0.399 0.000 0.990 104 R CB -0.123 29.752 30.300 -0.708 0.000 0.889 104 R HN 0.214 nan 8.270 nan 0.000 0.452 105 A N 0.612 123.389 122.820 -0.072 0.000 1.929 105 A HA 0.086 4.406 4.320 0.000 0.000 0.216 105 A C 2.381 179.967 177.584 0.003 0.000 1.176 105 A CA 1.266 53.282 52.037 -0.034 0.000 0.628 105 A CB -0.860 18.108 19.000 -0.053 0.000 0.816 105 A HN 0.495 nan 8.150 nan 0.000 0.444 106 A N -0.695 122.156 122.820 0.051 0.000 1.877 106 A HA -0.183 4.137 4.320 0.000 0.000 0.216 106 A C 2.318 180.008 177.584 0.177 0.000 1.186 106 A CA 1.721 53.817 52.037 0.098 0.000 0.620 106 A CB -1.334 17.761 19.000 0.159 0.000 0.822 106 A HN 0.589 nan 8.150 nan 0.000 0.443 107 C N -0.665 118.758 119.300 0.205 0.000 2.413 107 C HA -0.091 4.370 4.460 0.000 0.000 0.276 107 C C 2.622 177.714 174.990 0.169 0.000 1.236 107 C CA 1.039 60.191 59.018 0.222 0.000 1.735 107 C CB -1.583 26.330 27.740 0.288 0.000 2.031 107 C HN 0.629 nan 8.230 nan 0.000 0.474 108 L N 0.985 122.285 121.223 0.127 0.000 2.127 108 L HA -0.206 4.134 4.340 0.000 0.000 0.211 108 L C 2.790 179.709 176.870 0.083 0.000 1.089 108 L CA 1.657 56.555 54.840 0.096 0.000 0.757 108 L CB -0.689 41.408 42.059 0.064 0.000 0.899 108 L HN 0.393 nan 8.230 nan 0.000 0.434 109 A N -0.369 122.488 122.820 0.062 0.000 1.970 109 A HA -0.108 4.213 4.320 0.000 0.000 0.216 109 A C 2.153 179.914 177.584 0.295 0.000 1.170 109 A CA 1.229 53.293 52.037 0.044 0.000 0.645 109 A CB -0.376 18.414 19.000 -0.350 0.000 0.816 109 A HN 0.465 nan 8.150 nan 0.000 0.447 110 S N -1.253 114.645 115.700 0.330 0.000 2.768 110 S HA 0.408 4.878 4.470 0.000 0.000 0.246 110 S C 1.273 175.945 174.600 0.119 0.000 1.006 110 S CA 0.794 59.135 58.200 0.234 0.000 1.075 110 S CB -0.716 62.583 63.200 0.165 0.000 0.786 110 S HN 1.807 nan 8.310 nan 0.000 0.468 111 G N 1.425 110.293 108.800 0.113 0.000 2.245 111 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 111 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 111 G C 0.125 175.060 174.900 0.060 0.000 0.985 111 G CA 0.156 45.298 45.100 0.071 0.000 0.625 111 G HN 0.654 nan 8.290 nan 0.000 0.536 112 I N 4.128 124.748 120.570 0.082 0.000 2.494 112 I HA 0.151 4.321 4.170 0.000 0.000 0.289 112 I C -0.980 175.167 176.117 0.049 0.000 1.106 112 I CA -1.394 59.949 61.300 0.072 0.000 1.369 112 I CB 0.236 38.302 38.000 0.111 0.000 1.410 112 I HN 0.059 nan 8.210 nan 0.000 0.523 113 P HA -0.157 nan 4.420 nan 0.000 0.266 113 P C 0.341 177.603 177.300 -0.063 0.000 1.186 113 P CA 0.236 63.272 63.100 -0.108 0.000 0.767 113 P CB 0.282 31.848 31.700 -0.225 0.000 0.820 114 Y N 0.360 120.682 120.300 0.037 0.000 2.315 114 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 114 Y C 1.944 177.865 175.900 0.036 0.000 1.154 114 Y CA 1.356 59.477 58.100 0.035 0.000 1.229 114 Y CB -2.163 36.310 38.460 0.021 0.000 0.980 114 Y HN 0.189 nan 8.280 nan 0.000 0.540 115 S N -0.648 114.958 115.700 -0.157 0.000 2.528 115 S HA -0.077 4.393 4.470 0.000 0.000 0.244 115 S C 0.514 175.126 174.600 0.019 0.000 0.982 115 S CA 1.062 59.233 58.200 -0.048 0.000 0.953 115 S CB -0.714 62.345 63.200 -0.236 0.000 0.754 115 S HN 0.495 nan 8.310 nan 0.000 0.529 116 T N 4.665 119.243 114.554 0.041 0.000 2.753 116 T HA 0.347 4.697 4.350 0.000 0.000 0.297 116 T C -2.295 172.472 174.700 0.111 0.000 0.981 116 T CA -1.487 60.648 62.100 0.058 0.000 0.956 116 T CB 1.356 70.252 68.868 0.047 0.000 0.936 116 T HN 0.111 nan 8.240 nan 0.000 0.463 117 P HA 0.283 nan 4.420 nan 0.000 0.271 117 P C -0.922 176.490 177.300 0.187 0.000 1.233 117 P CA -0.413 62.765 63.100 0.131 0.000 0.789 117 P CB 0.607 32.357 31.700 0.084 0.000 0.951 118 F N 0.645 120.619 119.950 0.041 0.000 2.578 118 F HA 0.498 5.025 4.527 0.000 0.000 0.311 118 F C -1.623 174.200 175.800 0.038 0.000 1.094 118 F CA -0.924 57.104 58.000 0.048 0.000 0.923 118 F CB 1.739 40.776 39.000 0.061 0.000 1.230 118 F HN 0.044 nan 8.300 nan 0.000 0.450 119 V N 4.292 124.251 119.914 0.075 0.000 2.686 119 V HA 0.836 4.956 4.120 0.000 0.000 0.306 119 V C -0.445 175.708 176.094 0.098 0.000 1.065 119 V CA -0.803 61.595 62.300 0.164 0.000 0.894 119 V CB 1.322 33.158 31.823 0.022 0.000 1.004 119 V HN 1.076 nan 8.190 nan 0.000 0.424 120 A N 4.691 127.692 122.820 0.303 0.000 2.306 120 A HA 0.978 5.298 4.320 0.000 0.000 0.314 120 A C -1.102 176.555 177.584 0.122 0.000 1.164 120 A CA -0.348 51.856 52.037 0.279 0.000 0.822 120 A CB 0.874 20.052 19.000 0.298 0.000 1.130 120 A HN 0.699 nan 8.150 nan 0.000 0.496 121 L N 1.513 122.789 121.223 0.089 0.000 2.424 121 L HA 0.563 4.904 4.340 0.000 0.000 0.258 121 L C -0.536 176.371 176.870 0.062 0.000 0.995 121 L CA -0.312 54.561 54.840 0.056 0.000 0.821 121 L CB 2.392 44.466 42.059 0.025 0.000 1.383 121 L HN 0.766 nan 8.230 nan 0.000 0.410 122 N N 1.126 119.861 118.700 0.057 0.000 2.629 122 N HA 0.272 5.012 4.740 0.000 0.000 0.277 122 N C -0.956 174.592 175.510 0.064 0.000 1.188 122 N CA -0.450 52.636 53.050 0.060 0.000 0.835 122 N CB 1.248 39.769 38.487 0.056 0.000 1.420 122 N HN 0.625 nan 8.380 nan 0.000 0.542 123 R N 2.675 123.220 120.500 0.075 0.000 2.767 123 R HA 0.190 4.530 4.340 0.000 0.000 0.377 123 R C -0.184 176.173 176.300 0.095 0.000 1.151 123 R CA -0.128 56.026 56.100 0.091 0.000 1.046 123 R CB -0.199 30.171 30.300 0.115 0.000 1.404 123 R HN 0.605 nan 8.270 nan 0.000 0.580 124 Q N -1.362 118.486 119.800 0.081 0.000 1.446 124 Q HA -0.303 4.037 4.340 0.000 0.000 0.323 124 Q C 1.246 177.297 176.000 0.085 0.000 0.917 124 Q CA 1.923 57.775 55.803 0.082 0.000 0.829 124 Q CB -1.853 26.942 28.738 0.096 0.000 3.620 124 Q HN 0.476 nan 8.270 nan 0.000 0.570 125 C N 0.945 120.316 119.300 0.119 0.000 2.419 125 C HA -0.075 4.385 4.460 0.000 0.000 0.281 125 C C 2.624 177.712 174.990 0.163 0.000 1.336 125 C CA 1.442 60.560 59.018 0.166 0.000 1.770 125 C CB -1.317 26.570 27.740 0.245 0.000 1.929 125 C HN 0.739 nan 8.230 nan 0.000 0.509 126 S N 0.470 116.257 115.700 0.145 0.000 2.558 126 S HA -0.020 4.450 4.470 0.000 0.000 0.217 126 S C 1.490 176.185 174.600 0.159 0.000 0.975 126 S CA 0.926 59.223 58.200 0.161 0.000 0.912 126 S CB -0.423 62.886 63.200 0.183 0.000 0.776 126 S HN 0.543 nan 8.310 nan 0.000 0.526 127 S N 2.223 117.993 115.700 0.117 0.000 2.406 127 S HA -0.194 4.277 4.470 0.000 0.000 0.242 127 S C 2.009 176.657 174.600 0.079 0.000 1.079 127 S CA 1.917 60.170 58.200 0.088 0.000 1.133 127 S CB -1.397 61.837 63.200 0.058 0.000 1.005 127 S HN 0.810 nan 8.310 nan 0.000 0.443 128 G N 0.371 109.213 108.800 0.070 0.000 2.443 128 G HA2 -0.048 3.912 3.960 0.000 0.000 0.219 128 G HA3 -0.048 3.912 3.960 0.000 0.000 0.219 128 G C 1.269 176.234 174.900 0.108 0.000 1.131 128 G CA 0.364 45.497 45.100 0.054 0.000 0.775 128 G HN 0.451 nan 8.290 nan 0.000 0.547 129 L N 1.036 122.364 121.223 0.175 0.000 2.270 129 L HA 0.017 4.357 4.340 0.000 0.000 0.210 129 L C 3.115 180.176 176.870 0.317 0.000 1.104 129 L CA 1.663 56.674 54.840 0.286 0.000 0.804 129 L CB -0.167 42.096 42.059 0.340 0.000 0.937 129 L HN 0.453 nan 8.230 nan 0.000 0.450 130 T N -3.829 110.857 114.554 0.219 0.000 3.043 130 T HA 0.033 4.383 4.350 0.000 0.000 0.263 130 T C 1.815 176.493 174.700 -0.038 0.000 1.094 130 T CA 0.648 62.780 62.100 0.053 0.000 1.127 130 T CB -0.033 68.887 68.868 0.086 0.000 0.905 130 T HN 0.259 nan 8.240 nan 0.000 0.490 131 A N 1.055 123.882 122.820 0.013 0.000 1.972 131 A HA 0.096 4.416 4.320 0.000 0.000 0.219 131 A C 2.546 180.108 177.584 -0.037 0.000 1.169 131 A CA 1.455 53.476 52.037 -0.027 0.000 0.635 131 A CB -1.059 17.931 19.000 -0.017 0.000 0.810 131 A HN 0.415 nan 8.150 nan 0.000 0.446 132 V N 0.623 120.552 119.914 0.025 0.000 2.307 132 V HA -0.266 3.854 4.120 0.000 0.000 0.245 132 V C 2.358 178.388 176.094 -0.106 0.000 1.045 132 V CA 2.177 64.504 62.300 0.044 0.000 1.024 132 V CB -0.858 31.115 31.823 0.249 0.000 0.651 132 V HN 0.808 nan 8.190 nan 0.000 0.449 133 N N -0.319 118.278 118.700 -0.172 0.000 2.289 133 N HA -0.236 4.504 4.740 0.000 0.000 0.184 133 N C 1.643 176.949 175.510 -0.340 0.000 1.016 133 N CA 1.367 54.182 53.050 -0.391 0.000 0.872 133 N CB 0.020 37.839 38.487 -1.113 0.000 0.973 133 N HN 0.653 nan 8.380 nan 0.000 0.433 134 D N 0.563 120.812 120.400 -0.251 0.000 2.084 134 D HA -0.098 4.542 4.640 0.000 0.000 0.196 134 D C 2.004 178.200 176.300 -0.173 0.000 0.985 134 D CA 1.016 54.905 54.000 -0.184 0.000 0.826 134 D CB -0.044 40.678 40.800 -0.131 0.000 0.978 134 D HN 0.190 nan 8.370 nan 0.000 0.456 135 I N 0.737 121.204 120.570 -0.171 0.000 2.439 135 I HA -0.110 4.061 4.170 0.000 0.000 0.251 135 I C 2.465 178.440 176.117 -0.236 0.000 1.139 135 I CA 0.884 62.087 61.300 -0.163 0.000 1.438 135 I CB -0.987 36.938 38.000 -0.124 0.000 1.085 135 I HN 0.101 nan 8.210 nan 0.000 0.427 136 A N 1.568 124.158 122.820 -0.384 0.000 1.873 136 A HA -0.257 4.063 4.320 0.000 0.000 0.218 136 A C 2.089 179.455 177.584 -0.362 0.000 1.193 136 A CA 2.171 53.839 52.037 -0.616 0.000 0.629 136 A CB -0.736 17.473 19.000 -1.319 0.000 0.826 136 A HN 0.392 nan 8.150 nan 0.000 0.447 137 N N -0.258 118.282 118.700 -0.266 0.000 2.142 137 N HA -0.102 4.638 4.740 0.000 0.000 0.186 137 N C 1.671 177.115 175.510 -0.111 0.000 1.023 137 N CA 1.524 54.485 53.050 -0.148 0.000 0.852 137 N CB -0.325 38.090 38.487 -0.121 0.000 0.998 137 N HN 0.583 nan 8.380 nan 0.000 0.424 138 K N 0.549 120.879 120.400 -0.116 0.000 2.026 138 K HA -0.009 4.311 4.320 0.000 0.000 0.208 138 K C 2.102 178.655 176.600 -0.078 0.000 1.048 138 K CA 0.869 57.106 56.287 -0.084 0.000 0.929 138 K CB -0.169 32.283 32.500 -0.079 0.000 0.713 138 K HN 0.134 nan 8.250 nan 0.000 0.439 139 I N 1.452 121.963 120.570 -0.097 0.000 2.127 139 I HA -0.339 3.832 4.170 0.000 0.000 0.241 139 I C 2.206 178.281 176.117 -0.070 0.000 1.075 139 I CA 1.493 62.742 61.300 -0.085 0.000 1.334 139 I CB -0.228 37.709 38.000 -0.105 0.000 1.040 139 I HN 0.150 nan 8.210 nan 0.000 0.405 140 K N 0.016 120.367 120.400 -0.081 0.000 2.044 140 K HA -0.184 4.137 4.320 0.000 0.000 0.210 140 K C 1.927 178.505 176.600 -0.038 0.000 1.049 140 K CA 1.315 57.570 56.287 -0.054 0.000 0.927 140 K CB -0.342 32.127 32.500 -0.051 0.000 0.713 140 K HN 0.151 nan 8.250 nan 0.000 0.443 141 V N -0.048 119.841 119.914 -0.042 0.000 3.573 141 V HA 0.019 4.139 4.120 0.000 0.000 0.270 141 V C 1.076 177.153 176.094 -0.028 0.000 1.221 141 V CA 1.385 63.667 62.300 -0.030 0.000 1.163 141 V CB -0.059 31.746 31.823 -0.030 0.000 0.847 141 V HN 0.698 nan 8.190 nan 0.000 0.468 142 G N -0.302 108.478 108.800 -0.034 0.000 2.175 142 G HA2 -0.404 3.556 3.960 0.000 0.000 0.244 142 G HA3 -0.404 3.556 3.960 0.000 0.000 0.244 142 G C 0.875 175.757 174.900 -0.029 0.000 0.982 142 G CA 0.730 45.812 45.100 -0.029 0.000 0.641 142 G HN 0.487 nan 8.290 nan 0.000 0.527 143 Q N 0.241 120.021 119.800 -0.033 0.000 2.084 143 Q HA 0.112 4.452 4.340 0.000 0.000 0.202 143 Q C 1.577 177.558 176.000 -0.032 0.000 0.978 143 Q CA 1.720 57.505 55.803 -0.029 0.000 0.844 143 Q CB -0.117 28.602 28.738 -0.031 0.000 0.898 143 Q HN 0.991 nan 8.270 nan 0.000 0.426 144 I N -4.706 115.839 120.570 -0.041 0.000 3.343 144 I HA 0.397 4.567 4.170 0.000 0.000 0.315 144 I C -0.561 175.526 176.117 -0.051 0.000 1.153 144 I CA -1.070 60.203 61.300 -0.045 0.000 0.952 144 I CB 1.695 39.665 38.000 -0.050 0.000 1.287 144 I HN -0.267 nan 8.210 nan 0.000 0.472 145 D N 0.865 121.233 120.400 -0.054 0.000 2.766 145 D HA 0.422 5.062 4.640 0.000 0.000 0.284 145 D C 0.247 176.506 176.300 -0.069 0.000 1.050 145 D CA 1.042 55.008 54.000 -0.057 0.000 0.945 145 D CB 1.176 41.944 40.800 -0.053 0.000 1.272 145 D HN 0.347 nan 8.370 nan 0.000 0.482 146 I N 0.659 121.183 120.570 -0.077 0.000 2.433 146 I HA 0.576 4.747 4.170 0.000 0.000 0.292 146 I C -0.155 175.910 176.117 -0.087 0.000 1.001 146 I CA -0.626 60.617 61.300 -0.095 0.000 1.119 146 I CB 2.314 40.242 38.000 -0.121 0.000 1.289 146 I HN -0.097 nan 8.210 nan 0.000 0.438 147 G N 6.296 115.046 108.800 -0.084 0.000 2.766 147 G HA2 0.452 4.412 3.960 0.000 0.000 0.297 147 G HA3 0.452 4.412 3.960 0.000 0.000 0.297 147 G C -1.620 173.257 174.900 -0.039 0.000 1.431 147 G CA -0.516 44.544 45.100 -0.065 0.000 1.042 147 G HN 0.457 nan 8.290 nan 0.000 0.542 148 L N 2.038 123.254 121.223 -0.012 0.000 2.281 148 L HA 0.623 4.963 4.340 0.000 0.000 0.285 148 L C 0.674 177.570 176.870 0.044 0.000 1.074 148 L CA -0.566 54.311 54.840 0.060 0.000 0.817 148 L CB 1.057 43.177 42.059 0.101 0.000 1.168 148 L HN 0.658 nan 8.230 nan 0.000 0.434 149 A N 6.804 129.676 122.820 0.088 0.000 2.292 149 A HA 0.743 5.064 4.320 0.000 0.000 0.319 149 A C -0.694 176.930 177.584 0.067 0.000 1.206 149 A CA -0.509 51.554 52.037 0.044 0.000 0.835 149 A CB 0.834 19.868 19.000 0.057 0.000 1.164 149 A HN 0.729 nan 8.150 nan 0.000 0.505 150 L N 1.288 122.506 121.223 -0.009 0.000 2.257 150 L HA 0.913 5.253 4.340 0.000 0.000 0.257 150 L C 0.372 177.191 176.870 -0.085 0.000 1.033 150 L CA -0.929 53.886 54.840 -0.042 0.000 0.835 150 L CB 2.634 44.659 42.059 -0.055 0.000 1.398 150 L HN 0.839 nan 8.230 nan 0.000 0.429 151 G N 0.232 108.937 108.800 -0.159 0.000 2.728 151 G HA2 0.602 4.563 3.960 0.000 0.000 0.294 151 G HA3 0.602 4.563 3.960 0.000 0.000 0.294 151 G C -1.666 173.091 174.900 -0.238 0.000 1.398 151 G CA -0.264 44.746 45.100 -0.150 0.000 1.183 151 G HN 0.327 nan 8.290 nan 0.000 0.578 152 V N 0.258 120.050 119.914 -0.202 0.000 3.130 152 V HA 0.965 5.085 4.120 0.000 0.000 0.310 152 V C -0.776 175.223 176.094 -0.158 0.000 1.158 152 V CA -1.176 60.978 62.300 -0.242 0.000 1.029 152 V CB 2.258 33.888 31.823 -0.321 0.000 1.057 152 V HN 0.835 nan 8.190 nan 0.000 0.436 153 E N 0.310 120.410 120.200 -0.167 0.000 2.748 153 E HA 0.407 4.757 4.350 0.000 0.000 0.320 153 E C -1.286 175.220 176.600 -0.158 0.000 0.996 153 E CA 0.017 56.329 56.400 -0.147 0.000 0.835 153 E CB 1.861 31.453 29.700 -0.181 0.000 1.265 153 E HN 0.765 nan 8.360 nan 0.000 0.420 154 S N 5.137 120.755 115.700 -0.136 0.000 2.078 154 S HA 0.258 4.728 4.470 0.000 0.000 0.168 154 S C 1.033 175.526 174.600 -0.178 0.000 1.542 154 S CA -0.266 57.853 58.200 -0.134 0.000 1.223 154 S CB -0.130 63.019 63.200 -0.084 0.000 1.152 154 S HN 0.699 nan 8.310 nan 0.000 0.452 155 M N 0.729 120.173 119.600 -0.261 0.000 2.143 155 M HA -0.151 4.329 4.480 0.000 0.000 0.258 155 M C 2.201 178.267 176.300 -0.390 0.000 1.071 155 M CA 1.946 57.016 55.300 -0.383 0.000 1.088 155 M CB -0.817 31.506 32.600 -0.462 0.000 1.360 155 M HN 0.509 nan 8.290 nan 0.000 0.404 156 T N 0.779 115.048 114.554 -0.476 0.000 2.516 156 T HA -0.177 4.173 4.350 0.000 0.000 0.261 156 T C 1.376 175.947 174.700 -0.214 0.000 1.130 156 T CA 1.737 63.440 62.100 -0.662 0.000 1.193 156 T CB -0.545 68.088 68.868 -0.393 0.000 0.864 156 T HN 0.428 nan 8.240 nan 0.000 0.410 157 N N 1.448 120.098 118.700 -0.084 0.000 2.571 157 N HA 0.028 4.769 4.740 0.000 0.000 0.189 157 N C 0.758 176.296 175.510 0.046 0.000 1.154 157 N CA 0.511 53.573 53.050 0.021 0.000 0.907 157 N CB -0.131 38.362 38.487 0.012 0.000 0.977 157 N HN 0.432 nan 8.380 nan 0.000 0.449 158 N N -1.191 117.524 118.700 0.025 0.000 2.143 158 N HA 0.066 4.806 4.740 0.000 0.000 0.222 158 N C 0.602 176.200 175.510 0.145 0.000 1.264 158 N CA -0.232 52.851 53.050 0.056 0.000 0.897 158 N CB 0.263 38.752 38.487 0.003 0.000 1.092 158 N HN 0.016 nan 8.380 nan 0.000 0.516 159 Y N 1.705 122.060 120.300 0.090 0.000 2.574 159 Y HA 0.042 4.592 4.550 0.000 0.000 0.294 159 Y C 1.961 177.926 175.900 0.108 0.000 1.142 159 Y CA 0.752 58.923 58.100 0.118 0.000 1.314 159 Y CB -0.070 38.514 38.460 0.206 0.000 0.991 159 Y HN -0.002 nan 8.280 nan 0.000 0.555 160 K N 1.006 121.571 120.400 0.276 0.000 2.286 160 K HA -0.144 4.176 4.320 0.000 0.000 0.203 160 K C 0.371 177.041 176.600 0.117 0.000 1.045 160 K CA 1.143 57.530 56.287 0.166 0.000 0.935 160 K CB -0.024 32.560 32.500 0.139 0.000 0.737 160 K HN 0.533 nan 8.250 nan 0.000 0.460 176 N N 2.493 121.192 118.700 -0.001 0.000 2.727 176 N HA 0.248 4.988 4.740 0.000 0.000 0.252 176 N C -0.831 174.678 175.510 -0.002 0.000 1.283 176 N CA -0.413 52.636 53.050 -0.002 0.000 0.782 176 N CB 1.088 39.574 38.487 -0.001 0.000 1.199 176 N HN 0.512 nan 8.380 nan 0.000 0.520 177 R N 1.040 121.538 120.500 -0.003 0.000 3.334 177 R HA -0.301 4.040 4.340 0.000 0.000 0.654 177 R C 0.570 176.868 176.300 -0.003 0.000 0.242 177 R CA 1.479 57.576 56.100 -0.004 0.000 2.008 177 R CB 0.242 30.539 30.300 -0.005 0.000 0.823 177 R HN 0.609 nan 8.270 nan 0.000 0.638 178 E N -1.747 118.450 120.200 -0.004 0.000 4.000 178 E HA -0.408 3.942 4.350 0.000 0.000 0.226 178 E C 1.189 177.789 176.600 0.001 0.000 1.270 178 E CA 2.718 59.116 56.400 -0.003 0.000 2.118 178 E CB -1.806 27.892 29.700 -0.002 0.000 1.850 178 E HN 0.808 nan 8.360 nan 0.000 0.280 179 A N 1.480 124.302 122.820 0.003 0.000 2.070 179 A HA -0.145 4.175 4.320 0.000 0.000 0.220 179 A C 2.067 179.654 177.584 0.005 0.000 1.159 179 A CA 2.111 54.152 52.037 0.006 0.000 0.656 179 A CB -0.511 18.492 19.000 0.006 0.000 0.800 179 A HN 0.347 nan 8.150 nan 0.000 0.453 180 K N -0.312 120.089 120.400 0.002 0.000 2.442 180 K HA -0.124 4.196 4.320 0.000 0.000 0.198 180 K C 1.417 178.017 176.600 0.000 0.000 1.042 180 K CA 0.870 57.158 56.287 0.001 0.000 0.958 180 K CB 0.027 32.526 32.500 -0.002 0.000 0.766 180 K HN 0.331 nan 8.250 nan 0.000 0.474 181 K N 0.802 121.203 120.400 0.001 0.000 2.005 181 K HA -0.021 4.299 4.320 0.000 0.000 0.214 181 K C 1.136 177.741 176.600 0.009 0.000 1.030 181 K CA 0.631 56.919 56.287 0.001 0.000 0.955 181 K CB -1.154 31.347 32.500 0.001 0.000 0.767 181 K HN 0.154 nan 8.250 nan 0.000 0.446 182 C N 2.411 121.720 119.300 0.015 0.000 1.420 182 C HA -0.169 4.291 4.460 0.000 0.000 0.469 182 C C 1.765 176.772 174.990 0.028 0.000 1.401 182 C CA -0.705 58.328 59.018 0.024 0.000 1.746 182 C CB -1.677 26.079 27.740 0.026 0.000 3.116 182 C HN 0.543 nan 8.230 nan 0.000 0.528 187 G N 2.460 111.193 108.800 -0.111 0.000 2.547 187 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 187 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 187 G C 1.236 175.896 174.900 -0.401 0.000 1.140 187 G CA 1.567 46.359 45.100 -0.512 0.000 0.760 187 G HN 0.366 nan 8.290 nan 0.000 0.583 188 I N 2.185 122.638 120.570 -0.195 0.000 2.394 188 I HA -0.112 4.058 4.170 0.000 0.000 0.251 188 I C 3.031 179.055 176.117 -0.154 0.000 1.136 188 I CA 1.854 63.066 61.300 -0.147 0.000 1.425 188 I CB -1.756 36.193 38.000 -0.084 0.000 1.079 188 I HN 0.355 nan 8.210 nan 0.000 0.425 189 T N -1.528 112.935 114.554 -0.151 0.000 2.995 189 T HA -0.130 4.220 4.350 0.000 0.000 0.269 189 T C 1.697 176.290 174.700 -0.179 0.000 1.091 189 T CA 1.131 63.157 62.100 -0.124 0.000 1.128 189 T CB -0.463 68.365 68.868 -0.067 0.000 0.891 189 T HN 0.357 nan 8.240 nan 0.000 0.492 190 N N 1.094 119.610 118.700 -0.305 0.000 2.173 190 N HA -0.129 4.611 4.740 0.000 0.000 0.184 190 N C 1.673 177.031 175.510 -0.253 0.000 1.025 190 N CA 1.002 53.839 53.050 -0.357 0.000 0.852 190 N CB -0.004 38.024 38.487 -0.765 0.000 0.998 190 N HN 0.307 nan 8.380 nan 0.000 0.427 191 E N 1.171 121.228 120.200 -0.238 0.000 2.209 191 E HA -0.084 4.266 4.350 0.000 0.000 0.196 191 E C 0.469 176.994 176.600 -0.125 0.000 0.993 191 E CA 0.465 56.771 56.400 -0.157 0.000 0.819 191 E CB -0.425 29.197 29.700 -0.130 0.000 0.745 191 E HN 0.434 nan 8.360 nan 0.000 0.477 202 K N 1.430 121.848 120.400 0.031 0.000 2.002 202 K HA -0.133 4.187 4.320 0.000 0.000 0.209 202 K C 0.433 177.068 176.600 0.057 0.000 1.048 202 K CA 2.442 58.752 56.287 0.040 0.000 0.930 202 K CB -0.128 32.391 32.500 0.032 0.000 0.714 202 K HN 0.106 nan 8.250 nan 0.000 0.438 203 D N 0.769 121.200 120.400 0.051 0.000 2.144 203 D HA -0.164 4.476 4.640 0.000 0.000 0.199 203 D C 2.084 178.450 176.300 0.109 0.000 0.984 203 D CA 1.358 55.400 54.000 0.070 0.000 0.834 203 D CB -0.021 40.791 40.800 0.021 0.000 0.955 203 D HN 0.430 nan 8.370 nan 0.000 0.465 204 Q N 0.226 120.072 119.800 0.077 0.000 2.123 204 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 204 Q C 1.215 177.318 176.000 0.172 0.000 0.966 204 Q CA 0.946 56.810 55.803 0.102 0.000 0.845 204 Q CB 0.075 28.845 28.738 0.054 0.000 0.907 204 Q HN 0.375 nan 8.270 nan 0.000 0.439 205 D N 0.805 121.281 120.400 0.128 0.000 2.194 205 D HA -0.150 4.490 4.640 0.000 0.000 0.204 205 D C 1.868 178.246 176.300 0.131 0.000 0.964 205 D CA 0.926 54.999 54.000 0.122 0.000 0.846 205 D CB -0.052 40.794 40.800 0.077 0.000 0.962 205 D HN 0.426 nan 8.370 nan 0.000 0.490 206 E N 0.684 120.960 120.200 0.127 0.000 2.038 206 E HA -0.229 4.121 4.350 0.000 0.000 0.195 206 E C 2.097 178.777 176.600 0.134 0.000 1.000 206 E CA 0.824 57.291 56.400 0.111 0.000 0.803 206 E CB -0.625 29.140 29.700 0.108 0.000 0.750 206 E HN 0.207 nan 8.360 nan 0.000 0.448 207 F N 1.754 121.737 119.950 0.055 0.000 2.134 207 F HA -0.080 4.447 4.527 0.000 0.000 0.299 207 F C 2.428 178.277 175.800 0.083 0.000 1.097 207 F CA 1.788 59.825 58.000 0.061 0.000 1.264 207 F CB -0.474 38.552 39.000 0.044 0.000 1.001 207 F HN 0.168 nan 8.300 nan 0.000 0.479 208 A N -0.022 122.998 122.820 0.332 0.000 1.972 208 A HA -0.038 4.282 4.320 0.000 0.000 0.219 208 A C 2.346 180.086 177.584 0.259 0.000 1.169 208 A CA 1.691 53.906 52.037 0.297 0.000 0.635 208 A CB -1.406 17.764 19.000 0.284 0.000 0.810 208 A HN 0.472 nan 8.150 nan 0.000 0.446 209 A N 0.014 122.929 122.820 0.159 0.000 1.874 209 A HA -0.121 4.199 4.320 0.000 0.000 0.214 209 A C 1.979 179.617 177.584 0.091 0.000 1.189 209 A CA 1.744 53.857 52.037 0.127 0.000 0.615 209 A CB -0.621 18.411 19.000 0.052 0.000 0.830 209 A HN 0.528 nan 8.150 nan 0.000 0.443 210 N N 0.271 118.967 118.700 -0.007 0.000 2.149 210 N HA -0.153 4.587 4.740 0.000 0.000 0.188 210 N C 1.991 177.456 175.510 -0.074 0.000 1.019 210 N CA 1.838 54.851 53.050 -0.061 0.000 0.857 210 N CB -0.304 38.101 38.487 -0.136 0.000 0.997 210 N HN 0.408 nan 8.380 nan 0.000 0.426 211 S N -1.133 114.483 115.700 -0.139 0.000 2.356 211 S HA -0.152 4.318 4.470 0.000 0.000 0.223 211 S C 1.925 176.522 174.600 -0.006 0.000 1.032 211 S CA 0.843 58.969 58.200 -0.122 0.000 1.005 211 S CB -0.689 62.416 63.200 -0.158 0.000 0.867 211 S HN 0.435 nan 8.310 nan 0.000 0.449 212 Y N 1.950 122.249 120.300 -0.002 0.000 2.256 212 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 212 Y C 2.692 178.634 175.900 0.070 0.000 1.155 212 Y CA 1.962 60.086 58.100 0.040 0.000 1.203 212 Y CB -0.364 38.110 38.460 0.024 0.000 0.980 212 Y HN 0.481 nan 8.280 nan 0.000 0.530 213 Q N -0.525 119.396 119.800 0.202 0.000 2.096 213 Q HA -0.126 4.214 4.340 0.000 0.000 0.197 213 Q C 2.094 178.174 176.000 0.132 0.000 0.964 213 Q CA 1.165 57.063 55.803 0.157 0.000 0.838 213 Q CB -0.108 28.681 28.738 0.086 0.000 0.906 213 Q HN 0.369 nan 8.270 nan 0.000 0.444 214 K N 0.640 121.081 120.400 0.067 0.000 2.097 214 K HA -0.082 4.238 4.320 0.000 0.000 0.206 214 K C 2.077 178.706 176.600 0.048 0.000 1.049 214 K CA 1.149 57.454 56.287 0.029 0.000 0.933 214 K CB -0.125 32.370 32.500 -0.008 0.000 0.717 214 K HN 0.130 nan 8.250 nan 0.000 0.442 215 A N 0.512 123.394 122.820 0.103 0.000 1.929 215 A HA -0.164 4.156 4.320 0.000 0.000 0.216 215 A C 2.006 179.699 177.584 0.182 0.000 1.176 215 A CA 0.996 53.136 52.037 0.173 0.000 0.628 215 A CB -0.541 18.530 19.000 0.120 0.000 0.816 215 A HN 0.357 nan 8.150 nan 0.000 0.444 216 Y N 0.815 121.167 120.300 0.087 0.000 2.220 216 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 216 Y C 2.168 178.082 175.900 0.022 0.000 1.129 216 Y CA 1.857 60.002 58.100 0.075 0.000 1.161 216 Y CB -0.193 38.317 38.460 0.083 0.000 0.997 216 Y HN 0.275 nan 8.280 nan 0.000 0.522 217 K N 0.048 120.432 120.400 -0.027 0.000 1.978 217 K HA -0.212 4.108 4.320 0.000 0.000 0.214 217 K C 2.384 178.842 176.600 -0.235 0.000 1.049 217 K CA 1.561 57.777 56.287 -0.118 0.000 0.939 217 K CB -0.705 31.766 32.500 -0.049 0.000 0.721 217 K HN 0.321 nan 8.250 nan 0.000 0.441 218 A N 2.013 124.689 122.820 -0.241 0.000 1.903 218 A HA -0.305 4.015 4.320 0.000 0.000 0.219 218 A C 2.142 179.447 177.584 -0.465 0.000 1.191 218 A CA 2.182 53.954 52.037 -0.441 0.000 0.638 218 A CB -0.612 17.988 19.000 -0.666 0.000 0.823 218 A HN 0.337 nan 8.150 nan 0.000 0.451 219 K N -0.258 119.978 120.400 -0.273 0.000 1.991 219 K HA -0.234 4.086 4.320 0.000 0.000 0.212 219 K C 2.127 178.592 176.600 -0.226 0.000 1.049 219 K CA 1.813 58.031 56.287 -0.115 0.000 0.932 219 K CB -0.377 32.108 32.500 -0.024 0.000 0.717 219 K HN 0.654 nan 8.250 nan 0.000 0.441 220 N N 0.545 119.001 118.700 -0.408 0.000 2.223 220 N HA -0.205 4.535 4.740 0.000 0.000 0.185 220 N C 1.392 176.774 175.510 -0.213 0.000 1.016 220 N CA 1.014 53.850 53.050 -0.357 0.000 0.863 220 N CB 0.043 38.208 38.487 -0.538 0.000 0.983 220 N HN 0.333 nan 8.380 nan 0.000 0.429 221 E N -0.452 119.619 120.200 -0.215 0.000 2.511 221 E HA -0.001 4.350 4.350 0.000 0.000 0.196 221 E C 0.669 177.183 176.600 -0.143 0.000 1.066 221 E CA 0.356 56.661 56.400 -0.160 0.000 0.871 221 E CB -0.240 29.362 29.700 -0.164 0.000 0.863 221 E HN 0.591 nan 8.360 nan 0.000 0.520 222 G N 0.822 109.535 108.800 -0.144 0.000 2.184 222 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 222 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 222 G C 0.894 175.721 174.900 -0.122 0.000 0.975 222 G CA 0.466 45.506 45.100 -0.100 0.000 0.642 222 G HN 0.350 nan 8.290 nan 0.000 0.536 223 L N -1.323 119.756 121.223 -0.239 0.000 2.189 223 L HA -0.055 4.285 4.340 0.000 0.000 0.214 223 L C 2.254 178.972 176.870 -0.254 0.000 1.097 223 L CA 1.495 56.142 54.840 -0.321 0.000 0.764 223 L CB -0.441 41.314 42.059 -0.508 0.000 0.900 223 L HN 0.304 nan 8.230 nan 0.000 0.436 224 F N -0.734 119.192 119.950 -0.041 0.000 2.664 224 F HA 0.085 4.612 4.527 0.000 0.000 0.303 224 F C 2.054 177.839 175.800 -0.025 0.000 1.092 224 F CA -0.331 57.650 58.000 -0.032 0.000 1.305 224 F CB -0.391 38.589 39.000 -0.034 0.000 1.054 224 F HN 0.032 nan 8.300 nan 0.000 0.565 225 E N 0.161 120.431 120.200 0.116 0.000 2.409 225 E HA -0.197 4.153 4.350 0.000 0.000 0.198 225 E C 1.255 177.888 176.600 0.055 0.000 1.024 225 E CA 0.986 57.426 56.400 0.067 0.000 0.861 225 E CB 0.010 29.725 29.700 0.025 0.000 0.788 225 E HN 0.370 nan 8.360 nan 0.000 0.521 226 D N 1.386 121.823 120.400 0.062 0.000 2.154 226 D HA -0.151 4.490 4.640 0.000 0.000 0.211 226 D C 1.891 178.224 176.300 0.056 0.000 0.977 226 D CA 1.267 55.297 54.000 0.049 0.000 0.869 226 D CB 0.049 40.874 40.800 0.042 0.000 1.022 226 D HN 0.240 nan 8.370 nan 0.000 0.461 227 E N -0.032 120.213 120.200 0.075 0.000 2.268 227 E HA -0.086 4.264 4.350 0.000 0.000 0.195 227 E C 0.527 177.151 176.600 0.040 0.000 0.995 227 E CA 0.395 56.831 56.400 0.061 0.000 0.836 227 E CB -0.133 29.610 29.700 0.071 0.000 0.763 227 E HN 0.333 nan 8.360 nan 0.000 0.491 228 I N 1.665 122.264 120.570 0.049 0.000 2.532 228 I HA 0.190 4.360 4.170 0.000 0.000 0.292 228 I C 0.025 176.162 176.117 0.033 0.000 1.014 228 I CA -0.563 60.758 61.300 0.035 0.000 1.340 228 I CB 1.095 39.116 38.000 0.036 0.000 1.422 228 I HN 0.069 nan 8.210 nan 0.000 0.528 229 L N 6.764 128.013 121.223 0.043 0.000 2.354 229 L HA 0.523 4.863 4.340 0.000 0.000 0.269 229 L C -2.381 174.514 176.870 0.041 0.000 1.005 229 L CA -1.907 52.943 54.840 0.017 0.000 0.819 229 L CB 2.122 44.159 42.059 -0.036 0.000 1.311 229 L HN 0.344 nan 8.230 nan 0.000 0.423 230 P HA 0.222 nan 4.420 nan 0.000 0.282 230 P C -0.805 176.522 177.300 0.045 0.000 1.274 230 P CA 0.030 63.152 63.100 0.037 0.000 0.770 230 P CB 1.045 32.755 31.700 0.016 0.000 0.867 231 I N 4.028 124.663 120.570 0.107 0.000 2.312 231 I HA 0.193 4.363 4.170 0.000 0.000 0.290 231 I C 0.682 176.894 176.117 0.158 0.000 1.008 231 I CA -0.897 60.477 61.300 0.123 0.000 1.226 231 I CB 1.043 39.162 38.000 0.200 0.000 1.371 231 I HN 0.096 nan 8.210 nan 0.000 0.468 232 K N 6.495 126.956 120.400 0.101 0.000 2.368 232 K HA 0.385 4.705 4.320 0.000 0.000 0.282 232 K C -0.740 176.028 176.600 0.281 0.000 1.035 232 K CA 0.087 56.457 56.287 0.139 0.000 0.973 232 K CB 0.490 33.041 32.500 0.085 0.000 0.957 232 K HN 0.435 nan 8.250 nan 0.000 0.474 233 L N 5.676 127.043 121.223 0.240 0.000 2.379 233 L HA 0.346 4.686 4.340 0.000 0.000 0.269 233 L C -1.104 175.865 176.870 0.164 0.000 1.084 233 L CA -1.882 53.098 54.840 0.234 0.000 0.802 233 L CB 1.160 43.309 42.059 0.150 0.000 1.175 233 L HN 0.599 nan 8.230 nan 0.000 0.448 234 P HA -0.158 nan 4.420 nan 0.000 0.236 234 P C 0.344 177.664 177.300 0.033 0.000 1.172 234 P CA 1.047 64.166 63.100 0.032 0.000 0.759 234 P CB 0.096 31.723 31.700 -0.123 0.000 0.843 235 D N -1.066 119.353 120.400 0.032 0.000 2.301 235 D HA 0.009 4.649 4.640 0.000 0.000 0.206 235 D C 1.539 177.861 176.300 0.036 0.000 0.979 235 D CA 1.387 55.403 54.000 0.026 0.000 0.874 235 D CB -0.128 40.684 40.800 0.020 0.000 0.968 235 D HN 0.266 nan 8.370 nan 0.000 0.510 236 G N 0.047 108.877 108.800 0.050 0.000 2.901 236 G HA2 -0.173 3.787 3.960 0.000 0.000 0.194 236 G HA3 -0.173 3.787 3.960 0.000 0.000 0.194 236 G C 0.445 175.374 174.900 0.049 0.000 1.020 236 G CA 0.191 45.320 45.100 0.048 0.000 0.787 236 G HN 0.357 nan 8.290 nan 0.000 0.477 237 S N -0.035 115.693 115.700 0.047 0.000 2.614 237 S HA 0.535 5.006 4.470 0.000 0.000 0.251 237 S C 0.099 174.734 174.600 0.059 0.000 1.388 237 S CA 0.740 58.966 58.200 0.042 0.000 0.973 237 S CB 0.598 63.818 63.200 0.033 0.000 0.926 237 S HN 0.541 nan 8.310 nan 0.000 0.580 238 I N -0.210 120.390 120.570 0.050 0.000 2.722 238 I HA 0.250 4.420 4.170 0.000 0.000 0.292 238 I C -1.162 174.983 176.117 0.046 0.000 1.267 238 I CA -0.301 61.036 61.300 0.061 0.000 1.036 238 I CB 1.910 39.936 38.000 0.042 0.000 1.281 238 I HN 0.649 nan 8.210 nan 0.000 0.423 239 C N 6.729 126.069 119.300 0.068 0.000 2.258 239 C HA 0.422 4.882 4.460 0.000 0.000 0.321 239 C C 0.519 175.528 174.990 0.033 0.000 1.168 239 C CA -0.225 58.806 59.018 0.021 0.000 1.531 239 C CB -0.199 27.513 27.740 -0.047 0.000 2.095 239 C HN 0.851 nan 8.230 nan 0.000 0.449 240 Q N 3.449 123.258 119.800 0.014 0.000 2.141 240 Q HA 0.290 4.630 4.340 0.000 0.000 0.248 240 Q C -0.397 175.612 176.000 0.015 0.000 0.834 240 Q CA -0.107 55.709 55.803 0.023 0.000 1.096 240 Q CB 0.229 28.983 28.738 0.027 0.000 1.189 240 Q HN 0.684 nan 8.270 nan 0.000 0.471 241 S N 0.003 115.699 115.700 -0.008 0.000 2.575 241 S HA 0.338 4.809 4.470 0.000 0.000 0.278 241 S C -0.866 173.715 174.600 -0.032 0.000 1.139 241 S CA -0.879 57.322 58.200 0.000 0.000 0.954 241 S CB 1.511 64.718 63.200 0.011 0.000 1.054 241 S HN 0.135 nan 8.310 nan 0.000 0.483 242 D N 2.931 123.315 120.400 -0.027 0.000 2.363 242 D HA 0.038 4.678 4.640 0.000 0.000 0.263 242 D C 0.606 176.892 176.300 -0.024 0.000 1.258 242 D CA 0.224 54.187 54.000 -0.061 0.000 0.907 242 D CB 0.598 41.337 40.800 -0.101 0.000 1.107 242 D HN 0.848 nan 8.370 nan 0.000 0.495 243 E N 1.638 121.807 120.200 -0.053 0.000 2.452 243 E HA 0.279 4.630 4.350 0.000 0.000 0.293 243 E C 0.636 177.239 176.600 0.005 0.000 1.535 243 E CA -0.610 55.776 56.400 -0.023 0.000 1.816 243 E CB 0.125 29.786 29.700 -0.066 0.000 1.494 243 E HN 0.484 nan 8.360 nan 0.000 0.464 244 G N 1.932 110.750 108.800 0.030 0.000 2.735 244 G HA2 0.123 4.084 3.960 0.000 0.000 0.204 244 G HA3 0.123 4.084 3.960 0.000 0.000 0.204 244 G C -2.186 172.794 174.900 0.133 0.000 1.218 244 G CA -0.124 45.006 45.100 0.050 0.000 0.612 244 G HN 0.287 nan 8.290 nan 0.000 0.913 245 P HA 0.283 nan 4.420 nan 0.000 0.276 245 P C -0.915 176.599 177.300 0.357 0.000 1.235 245 P CA 0.232 63.481 63.100 0.249 0.000 0.772 245 P CB 1.173 33.004 31.700 0.218 0.000 0.871 246 R N 3.505 124.246 120.500 0.401 0.000 2.744 246 R HA 0.666 5.006 4.340 0.000 0.000 0.279 246 R C -2.791 173.401 176.300 -0.180 0.000 0.977 246 R CA -2.524 53.636 56.100 0.101 0.000 0.906 246 R CB 1.361 31.681 30.300 0.033 0.000 1.197 246 R HN 0.236 nan 8.270 nan 0.000 0.463 247 P HA 0.026 nan 4.420 nan 0.000 0.272 247 P C -0.734 176.342 177.300 -0.373 0.000 1.230 247 P CA -0.159 62.441 63.100 -0.832 0.000 0.788 247 P CB 0.367 31.458 31.700 -1.015 0.000 0.949 248 N N -2.329 116.207 118.700 -0.274 0.000 2.800 248 N HA -0.110 4.630 4.740 0.000 0.000 0.250 248 N C -0.365 175.055 175.510 -0.149 0.000 1.078 248 N CA 0.557 53.509 53.050 -0.163 0.000 0.804 248 N CB -2.350 36.052 38.487 -0.142 0.000 1.135 248 N HN 0.220 nan 8.380 nan 0.000 0.565 249 V N 1.430 121.240 119.914 -0.172 0.000 2.479 249 V HA 0.175 4.295 4.120 0.000 0.000 0.281 249 V C 1.819 177.852 176.094 -0.102 0.000 1.031 249 V CA 0.944 63.121 62.300 -0.205 0.000 1.038 249 V CB 1.082 32.691 31.823 -0.356 0.000 0.981 249 V HN 0.502 nan 8.190 nan 0.000 0.478 250 T N 1.342 115.845 114.554 -0.084 0.000 3.182 250 T HA 0.638 4.988 4.350 0.000 0.000 0.244 250 T C 0.512 175.201 174.700 -0.018 0.000 0.981 250 T CA 0.424 62.499 62.100 -0.041 0.000 1.182 250 T CB 0.650 69.495 68.868 -0.038 0.000 1.043 250 T HN 1.552 nan 8.240 nan 0.000 0.424 251 A N 0.601 123.408 122.820 -0.021 0.000 1.652 251 A HA 0.562 4.882 4.320 0.000 0.000 0.247 251 A C -1.663 175.917 177.584 -0.007 0.000 0.963 251 A CA -0.849 51.188 52.037 0.000 0.000 0.787 251 A CB -0.004 19.003 19.000 0.012 0.000 0.749 251 A HN 0.343 nan 8.150 nan 0.000 0.327 252 E N 0.639 120.837 120.200 -0.004 0.000 2.352 252 E HA 0.608 4.958 4.350 0.000 0.000 0.280 252 E C -0.757 175.846 176.600 0.004 0.000 0.930 252 E CA -0.624 55.772 56.400 -0.007 0.000 0.765 252 E CB 2.165 31.851 29.700 -0.023 0.000 1.219 252 E HN 0.484 nan 8.360 nan 0.000 0.434 253 S N 1.805 117.509 115.700 0.006 0.000 2.508 253 S HA 0.652 5.122 4.470 0.000 0.000 0.284 253 S C -0.823 173.782 174.600 0.009 0.000 1.192 253 S CA -0.599 57.608 58.200 0.012 0.000 1.070 253 S CB 0.118 63.325 63.200 0.011 0.000 1.004 253 S HN 0.372 nan 8.310 nan 0.000 0.493 275 Q N 0.256 120.039 119.800 -0.028 0.000 2.356 275 Q HA 0.610 4.951 4.340 0.000 0.000 0.270 275 Q C -1.283 174.731 176.000 0.022 0.000 1.058 275 Q CA -0.968 54.844 55.803 0.014 0.000 0.802 275 Q CB 2.559 31.305 28.738 0.013 0.000 1.303 275 Q HN 0.545 nan 8.270 nan 0.000 0.444 276 V N 3.277 123.222 119.914 0.052 0.000 2.400 276 V HA 0.055 4.175 4.120 0.000 0.000 0.263 276 V C -0.168 175.897 176.094 -0.050 0.000 1.026 276 V CA 0.675 62.990 62.300 0.024 0.000 1.077 276 V CB -0.739 31.188 31.823 0.174 0.000 1.054 276 V HN 0.820 nan 8.190 nan 0.000 0.477 277 S N 4.052 119.693 115.700 -0.099 0.000 2.851 277 S HA 0.756 5.226 4.470 0.000 0.000 0.317 277 S C -1.453 173.078 174.600 -0.115 0.000 1.144 277 S CA -1.132 57.013 58.200 -0.092 0.000 0.862 277 S CB 2.134 65.304 63.200 -0.050 0.000 1.259 277 S HN 0.595 nan 8.310 nan 0.000 0.564 278 D N -0.598 119.790 120.400 -0.019 0.000 2.934 278 D HA 0.747 5.387 4.640 0.000 0.000 0.230 278 D C -0.325 176.016 176.300 0.069 0.000 1.204 278 D CA -0.230 53.769 54.000 -0.002 0.000 0.873 278 D CB 1.707 42.556 40.800 0.082 0.000 1.645 278 D HN 0.923 nan 8.370 nan 0.000 0.502 279 G N -0.537 108.205 108.800 -0.097 0.000 2.523 279 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 279 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 279 G C -1.581 173.153 174.900 -0.275 0.000 1.450 279 G CA -0.586 44.432 45.100 -0.137 0.000 0.790 279 G HN 0.329 nan 8.290 nan 0.000 0.496 280 V N -0.791 118.896 119.914 -0.379 0.000 3.074 280 V HA 1.001 5.121 4.120 0.000 0.000 0.314 280 V C 0.259 175.909 176.094 -0.740 0.000 1.117 280 V CA -0.396 61.548 62.300 -0.593 0.000 1.014 280 V CB 1.543 32.875 31.823 -0.819 0.000 1.057 280 V HN 2.116 nan 8.190 nan 0.000 0.438 281 A N 0.662 122.951 122.820 -0.885 0.000 2.555 281 A HA 0.877 5.197 4.320 0.000 0.000 0.297 281 A C -0.468 176.781 177.584 -0.559 0.000 1.060 281 A CA 0.088 51.704 52.037 -0.702 0.000 0.710 281 A CB 1.635 20.445 19.000 -0.318 0.000 1.282 281 A HN 1.536 nan 8.150 nan 0.000 0.399 282 G N -0.277 108.372 108.800 -0.252 0.000 2.533 282 G HA2 0.726 4.686 3.960 0.000 0.000 0.304 282 G HA3 0.726 4.686 3.960 0.000 0.000 0.304 282 G C -1.371 173.639 174.900 0.184 0.000 1.263 282 G CA -0.702 44.441 45.100 0.071 0.000 0.964 282 G HN 1.425 nan 8.290 nan 0.000 0.479 283 V N 0.777 120.918 119.914 0.378 0.000 2.733 283 V HA 0.503 4.623 4.120 0.000 0.000 0.306 283 V C -1.104 175.213 176.094 0.371 0.000 1.084 283 V CA -0.720 61.805 62.300 0.375 0.000 0.905 283 V CB 1.806 33.767 31.823 0.230 0.000 1.010 283 V HN 0.703 nan 8.190 nan 0.000 0.424 284 L N 5.836 127.253 121.223 0.323 0.000 2.324 284 L HA 0.592 4.932 4.340 0.000 0.000 0.274 284 L C -0.746 176.155 176.870 0.053 0.000 1.012 284 L CA 0.027 54.939 54.840 0.120 0.000 0.859 284 L CB 0.782 42.819 42.059 -0.038 0.000 1.224 284 L HN 0.446 nan 8.230 nan 0.000 0.429 285 L N 3.787 125.024 121.223 0.023 0.000 2.416 285 L HA 0.926 5.266 4.340 0.000 0.000 0.262 285 L C 0.243 177.081 176.870 -0.053 0.000 1.093 285 L CA -0.506 54.332 54.840 -0.003 0.000 0.801 285 L CB 1.078 43.117 42.059 -0.034 0.000 1.191 285 L HN 0.752 nan 8.230 nan 0.000 0.459 286 A N 1.583 124.373 122.820 -0.049 0.000 2.608 286 A HA 0.575 4.895 4.320 0.000 0.000 0.292 286 A C -0.880 176.677 177.584 -0.044 0.000 1.066 286 A CA -0.722 51.278 52.037 -0.062 0.000 0.676 286 A CB 1.585 20.541 19.000 -0.072 0.000 1.277 286 A HN 0.667 nan 8.150 nan 0.000 0.413 287 R N 0.746 121.219 120.500 -0.045 0.000 2.357 287 R HA 0.331 4.672 4.340 0.000 0.000 0.296 287 R C 1.334 177.621 176.300 -0.023 0.000 1.052 287 R CA -0.464 55.617 56.100 -0.032 0.000 0.988 287 R CB 0.711 30.991 30.300 -0.035 0.000 1.025 287 R HN 0.883 nan 8.270 nan 0.000 0.469 288 R N 1.881 122.374 120.500 -0.010 0.000 2.134 288 R HA -0.220 4.120 4.340 0.000 0.000 0.248 288 R C 1.463 177.755 176.300 -0.014 0.000 1.143 288 R CA 2.656 58.752 56.100 -0.007 0.000 0.957 288 R CB -0.225 30.077 30.300 0.002 0.000 0.867 288 R HN 0.742 nan 8.270 nan 0.000 0.441 289 S N -0.061 115.630 115.700 -0.015 0.000 2.369 289 S HA -0.183 4.287 4.470 0.000 0.000 0.225 289 S C 1.959 176.545 174.600 -0.023 0.000 1.043 289 S CA 1.746 59.936 58.200 -0.017 0.000 1.074 289 S CB -0.459 62.731 63.200 -0.017 0.000 0.962 289 S HN 0.221 nan 8.310 nan 0.000 0.433 290 V N 1.817 121.713 119.914 -0.030 0.000 2.594 290 V HA -0.172 3.948 4.120 0.000 0.000 0.253 290 V C 2.538 178.607 176.094 -0.042 0.000 1.069 290 V CA 1.490 63.767 62.300 -0.038 0.000 1.082 290 V CB -1.265 30.529 31.823 -0.047 0.000 0.680 290 V HN 0.555 nan 8.190 nan 0.000 0.469 291 A N 0.618 123.416 122.820 -0.038 0.000 1.841 291 A HA -0.233 4.087 4.320 0.000 0.000 0.214 291 A C 2.041 179.606 177.584 -0.031 0.000 1.195 291 A CA 2.058 54.072 52.037 -0.039 0.000 0.611 291 A CB -0.826 18.156 19.000 -0.029 0.000 0.835 291 A HN 0.655 nan 8.150 nan 0.000 0.443 292 N N -0.190 118.496 118.700 -0.022 0.000 2.061 292 N HA -0.256 4.484 4.740 0.000 0.000 0.193 292 N C 2.000 177.497 175.510 -0.021 0.000 1.030 292 N CA 1.652 54.691 53.050 -0.018 0.000 0.856 292 N CB -0.300 38.179 38.487 -0.013 0.000 1.023 292 N HN 0.615 nan 8.380 nan 0.000 0.424 293 Q N 0.406 120.191 119.800 -0.024 0.000 2.135 293 Q HA -0.096 4.245 4.340 0.000 0.000 0.204 293 Q C 1.785 177.768 176.000 -0.029 0.000 0.981 293 Q CA 0.998 56.786 55.803 -0.025 0.000 0.856 293 Q CB -0.054 28.669 28.738 -0.026 0.000 0.902 293 Q HN 0.475 nan 8.270 nan 0.000 0.425 294 L N -0.053 121.148 121.223 -0.036 0.000 2.585 294 L HA 0.080 4.420 4.340 0.000 0.000 0.226 294 L C -0.270 176.577 176.870 -0.038 0.000 1.113 294 L CA -0.318 54.496 54.840 -0.042 0.000 0.876 294 L CB 0.194 42.218 42.059 -0.058 0.000 1.072 294 L HN 0.170 nan 8.230 nan 0.000 0.468 295 N N 1.657 120.338 118.700 -0.031 0.000 2.573 295 N HA -0.154 4.587 4.740 0.000 0.000 0.280 295 N C -1.106 174.385 175.510 -0.031 0.000 1.187 295 N CA 0.812 53.847 53.050 -0.025 0.000 0.717 295 N CB -0.965 37.509 38.487 -0.021 0.000 0.899 295 N HN 0.186 nan 8.380 nan 0.000 0.546 296 L N 2.015 123.218 121.223 -0.034 0.000 2.365 296 L HA 0.581 4.921 4.340 0.000 0.000 0.273 296 L C -1.562 175.295 176.870 -0.022 0.000 1.000 296 L CA -1.696 53.120 54.840 -0.041 0.000 0.819 296 L CB 1.859 43.878 42.059 -0.068 0.000 1.284 296 L HN 0.102 nan 8.230 nan 0.000 0.418 297 P HA 0.029 nan 4.420 nan 0.000 0.267 297 P C -0.920 176.387 177.300 0.012 0.000 1.201 297 P CA -0.113 62.990 63.100 0.006 0.000 0.775 297 P CB 1.332 33.042 31.700 0.016 0.000 0.854 298 V N 3.438 123.365 119.914 0.022 0.000 2.524 298 V HA 0.094 4.214 4.120 0.000 0.000 0.297 298 V C 1.324 177.445 176.094 0.047 0.000 1.035 298 V CA -0.399 61.921 62.300 0.034 0.000 0.867 298 V CB 1.545 33.384 31.823 0.027 0.000 1.004 298 V HN 0.470 nan 8.190 nan 0.000 0.426 299 L N 3.431 124.693 121.223 0.064 0.000 2.270 299 L HA 0.453 4.793 4.340 0.000 0.000 0.210 299 L C 1.115 178.031 176.870 0.077 0.000 1.104 299 L CA 1.233 56.115 54.840 0.069 0.000 0.804 299 L CB -0.074 42.034 42.059 0.082 0.000 0.937 299 L HN 0.803 nan 8.230 nan 0.000 0.450 300 G N 0.269 109.129 108.800 0.100 0.000 2.321 300 G HA2 0.404 4.364 3.960 0.000 0.000 0.296 300 G HA3 0.404 4.364 3.960 0.000 0.000 0.296 300 G C -1.683 173.311 174.900 0.157 0.000 1.287 300 G CA -0.876 44.297 45.100 0.121 0.000 0.846 300 G HN 0.164 nan 8.290 nan 0.000 0.508 301 R N -1.373 119.236 120.500 0.182 0.000 2.651 301 R HA 0.655 4.995 4.340 0.000 0.000 0.278 301 R C -1.263 175.143 176.300 0.176 0.000 1.010 301 R CA -1.026 55.180 56.100 0.176 0.000 0.896 301 R CB 1.833 32.196 30.300 0.104 0.000 1.211 301 R HN 0.820 nan 8.270 nan 0.000 0.456 302 Y N 3.732 124.011 120.300 -0.035 0.000 2.425 302 Y HA 0.153 4.704 4.550 0.000 0.000 0.331 302 Y C 0.070 175.821 175.900 -0.247 0.000 1.157 302 Y CA -0.262 57.628 58.100 -0.350 0.000 1.372 302 Y CB 0.681 38.985 38.460 -0.260 0.000 1.253 302 Y HN 0.688 nan 8.280 nan 0.000 0.536 303 I N 3.420 123.584 120.570 -0.677 0.000 3.136 303 I HA 0.158 4.328 4.170 0.000 0.000 0.262 303 I C 0.232 176.077 176.117 -0.455 0.000 1.132 303 I CA 0.819 61.897 61.300 -0.369 0.000 1.450 303 I CB -0.626 37.221 38.000 -0.254 0.000 1.315 303 I HN 0.726 nan 8.210 nan 0.000 0.460 304 D N -1.459 118.475 120.400 -0.777 0.000 2.768 304 D HA 0.446 5.086 4.640 0.000 0.000 0.327 304 D C -1.762 174.276 176.300 -0.437 0.000 1.302 304 D CA -0.365 53.361 54.000 -0.456 0.000 0.897 304 D CB 2.154 42.852 40.800 -0.170 0.000 1.420 304 D HN -0.193 nan 8.370 nan 0.000 0.494 305 F N 0.742 120.571 119.950 -0.202 0.000 2.672 305 F HA 0.564 5.091 4.527 0.000 0.000 0.311 305 F C -1.990 173.816 175.800 0.010 0.000 1.113 305 F CA -0.344 57.621 58.000 -0.059 0.000 0.996 305 F CB 1.637 40.698 39.000 0.101 0.000 1.286 305 F HN 0.173 nan 8.300 nan 0.000 0.441 306 Q N 3.511 123.086 119.800 -0.375 0.000 2.309 306 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 306 Q C -1.363 174.437 176.000 -0.335 0.000 1.040 306 Q CA -0.701 55.020 55.803 -0.136 0.000 0.834 306 Q CB 2.576 31.278 28.738 -0.060 0.000 1.345 306 Q HN 0.775 nan 8.270 nan 0.000 0.414 307 T N 0.246 114.782 114.554 -0.029 0.000 2.924 307 T HA 0.787 5.137 4.350 0.000 0.000 0.291 307 T C -0.847 173.883 174.700 0.050 0.000 1.045 307 T CA -0.662 61.445 62.100 0.011 0.000 1.015 307 T CB 2.155 71.133 68.868 0.182 0.000 1.103 307 T HN 0.346 nan 8.240 nan 0.000 0.496 308 V N 0.185 120.130 119.914 0.051 0.000 3.147 308 V HA 0.882 5.002 4.120 0.000 0.000 0.306 308 V C -0.527 175.594 176.094 0.047 0.000 1.209 308 V CA -0.484 61.848 62.300 0.053 0.000 1.023 308 V CB 2.237 34.102 31.823 0.070 0.000 1.059 308 V HN 1.064 nan 8.190 nan 0.000 0.435 309 G N 1.998 110.809 108.800 0.019 0.000 2.367 309 G HA2 0.621 4.581 3.960 0.000 0.000 0.314 309 G HA3 0.621 4.581 3.960 0.000 0.000 0.314 309 G C -1.408 173.472 174.900 -0.033 0.000 1.130 309 G CA -0.398 44.705 45.100 0.006 0.000 0.864 309 G HN 0.910 nan 8.290 nan 0.000 0.486 310 V N 3.341 123.243 119.914 -0.019 0.000 2.925 310 V HA 0.451 4.572 4.120 0.000 0.000 0.311 310 V C -2.262 173.815 176.094 -0.028 0.000 1.104 310 V CA -1.735 60.539 62.300 -0.042 0.000 0.954 310 V CB 3.093 34.942 31.823 0.044 0.000 1.022 310 V HN 0.604 nan 8.190 nan 0.000 0.427 311 P HA 0.071 nan 4.420 nan 0.000 0.258 311 P C -2.198 175.096 177.300 -0.011 0.000 1.172 311 P CA -0.471 62.610 63.100 -0.032 0.000 0.762 311 P CB 0.228 31.904 31.700 -0.039 0.000 0.764 312 P HA -0.202 nan 4.420 nan 0.000 0.218 312 P C 0.903 178.202 177.300 -0.001 0.000 1.148 312 P CA 1.471 64.575 63.100 0.006 0.000 0.822 312 P CB -0.012 31.693 31.700 0.008 0.000 0.784 313 E N -0.087 120.104 120.200 -0.015 0.000 2.204 313 E HA -0.078 4.273 4.350 0.000 0.000 0.194 313 E C 1.316 177.892 176.600 -0.040 0.000 0.989 313 E CA 0.757 57.141 56.400 -0.027 0.000 0.824 313 E CB -0.737 28.943 29.700 -0.033 0.000 0.756 313 E HN 0.433 nan 8.360 nan 0.000 0.477 314 I N -1.883 118.666 120.570 -0.035 0.000 3.064 314 I HA 0.305 4.476 4.170 0.000 0.000 0.340 314 I C 1.215 177.326 176.117 -0.010 0.000 1.405 314 I CA -0.469 60.802 61.300 -0.048 0.000 0.912 314 I CB 0.490 38.448 38.000 -0.071 0.000 1.993 314 I HN -0.038 nan 8.210 nan 0.000 0.547 315 M N 1.956 121.561 119.600 0.009 0.000 2.073 315 M HA -0.136 4.344 4.480 0.000 0.000 0.258 315 M C 1.910 178.249 176.300 0.065 0.000 1.070 315 M CA 2.895 58.222 55.300 0.045 0.000 1.103 315 M CB -0.801 31.836 32.600 0.061 0.000 1.321 315 M HN 0.560 nan 8.290 nan 0.000 0.405 316 G N 0.231 109.062 108.800 0.053 0.000 2.517 316 G HA2 -0.191 3.769 3.960 0.000 0.000 0.222 316 G HA3 -0.191 3.769 3.960 0.000 0.000 0.222 316 G C 1.324 176.273 174.900 0.083 0.000 1.109 316 G CA 1.184 46.325 45.100 0.068 0.000 0.746 316 G HN 0.475 nan 8.290 nan 0.000 0.576 317 V N 1.554 121.518 119.914 0.084 0.000 3.241 317 V HA -0.028 4.092 4.120 0.000 0.000 0.269 317 V C 2.961 179.184 176.094 0.215 0.000 1.151 317 V CA 1.018 63.418 62.300 0.167 0.000 1.158 317 V CB -0.914 31.015 31.823 0.177 0.000 0.764 317 V HN 0.439 nan 8.190 nan 0.000 0.508 318 G N 1.423 110.324 108.800 0.167 0.000 2.681 318 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 318 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 318 G C -0.129 174.847 174.900 0.128 0.000 1.210 318 G CA 1.476 46.672 45.100 0.161 0.000 0.783 318 G HN 0.502 nan 8.290 nan 0.000 0.609 319 P HA -0.087 nan 4.420 nan 0.000 0.217 319 P C 1.920 179.190 177.300 -0.050 0.000 1.148 319 P CA 1.970 65.077 63.100 0.013 0.000 0.834 319 P CB -0.196 31.507 31.700 0.005 0.000 0.783 320 A N -3.005 119.752 122.820 -0.105 0.000 2.209 320 A HA -0.109 4.212 4.320 0.000 0.000 0.212 320 A C 1.208 178.469 177.584 -0.539 0.000 1.158 320 A CA 1.172 53.022 52.037 -0.313 0.000 0.742 320 A CB -1.116 17.684 19.000 -0.333 0.000 0.790 320 A HN 0.200 nan 8.150 nan 0.000 0.472 321 Y N -2.402 117.914 120.300 0.027 0.000 2.512 321 Y HA 0.375 4.925 4.550 0.000 0.000 0.268 321 Y C 2.496 178.399 175.900 0.005 0.000 1.102 321 Y CA -0.101 58.011 58.100 0.020 0.000 1.261 321 Y CB -0.256 38.220 38.460 0.027 0.000 1.250 321 Y HN 0.202 nan 8.280 nan 0.000 0.506 322 A N 0.338 123.219 122.820 0.101 0.000 1.897 322 A HA -0.060 4.260 4.320 0.000 0.000 0.215 322 A C 2.058 179.645 177.584 0.005 0.000 1.181 322 A CA 1.351 53.409 52.037 0.035 0.000 0.620 322 A CB -0.815 18.180 19.000 -0.008 0.000 0.821 322 A HN 0.380 nan 8.150 nan 0.000 0.443 323 I N 0.040 120.613 120.570 0.005 0.000 2.142 323 I HA -0.171 3.999 4.170 0.000 0.000 0.240 323 I C -0.633 175.498 176.117 0.023 0.000 1.078 323 I CA 1.520 62.834 61.300 0.023 0.000 1.343 323 I CB -0.888 37.136 38.000 0.039 0.000 1.046 323 I HN 0.202 nan 8.210 nan 0.000 0.405 324 P HA -0.197 nan 4.420 nan 0.000 0.218 324 P C 1.431 178.747 177.300 0.026 0.000 1.148 324 P CA 1.412 64.521 63.100 0.015 0.000 0.822 324 P CB -0.023 31.679 31.700 0.003 0.000 0.784 325 K N -0.138 120.281 120.400 0.032 0.000 2.002 325 K HA -0.114 4.206 4.320 0.000 0.000 0.209 325 K C 1.957 178.564 176.600 0.012 0.000 1.048 325 K CA 1.241 57.547 56.287 0.031 0.000 0.930 325 K CB -0.833 31.690 32.500 0.039 0.000 0.714 325 K HN -0.095 nan 8.250 nan 0.000 0.438 326 V N 1.460 121.369 119.914 -0.008 0.000 2.626 326 V HA -0.172 3.949 4.120 0.000 0.000 0.252 326 V C 1.973 178.059 176.094 -0.014 0.000 1.067 326 V CA 1.290 63.575 62.300 -0.025 0.000 1.081 326 V CB -0.176 31.612 31.823 -0.059 0.000 0.686 326 V HN 0.324 nan 8.190 nan 0.000 0.468 327 L N 0.338 121.563 121.223 0.004 0.000 1.988 327 L HA -0.158 4.183 4.340 0.000 0.000 0.207 327 L C 2.764 179.638 176.870 0.007 0.000 1.071 327 L CA 2.356 57.201 54.840 0.009 0.000 0.744 327 L CB -0.917 41.158 42.059 0.028 0.000 0.893 327 L HN 0.500 nan 8.230 nan 0.000 0.433 328 E N 1.184 121.392 120.200 0.013 0.000 2.097 328 E HA -0.295 4.055 4.350 0.000 0.000 0.196 328 E C 1.998 178.605 176.600 0.011 0.000 1.000 328 E CA 1.740 58.148 56.400 0.014 0.000 0.804 328 E CB -0.109 29.603 29.700 0.020 0.000 0.740 328 E HN 0.438 nan 8.360 nan 0.000 0.454 329 A N 0.620 123.446 122.820 0.010 0.000 2.121 329 A HA -0.114 4.206 4.320 0.000 0.000 0.218 329 A C 2.260 179.845 177.584 0.002 0.000 1.154 329 A CA 2.055 54.099 52.037 0.010 0.000 0.679 329 A CB -0.620 18.390 19.000 0.016 0.000 0.795 329 A HN 0.588 nan 8.150 nan 0.000 0.458 330 T N -6.136 108.414 114.554 -0.008 0.000 3.000 330 T HA 0.442 4.792 4.350 0.000 0.000 0.248 330 T C 1.474 176.168 174.700 -0.010 0.000 1.034 330 T CA 1.102 63.193 62.100 -0.016 0.000 1.060 330 T CB 0.442 69.290 68.868 -0.033 0.000 0.983 330 T HN 1.542 nan 8.240 nan 0.000 0.482 331 G N 1.334 110.131 108.800 -0.005 0.000 2.195 331 G HA2 -0.156 3.804 3.960 0.000 0.000 0.224 331 G HA3 -0.156 3.804 3.960 0.000 0.000 0.224 331 G C -0.004 174.895 174.900 -0.002 0.000 0.990 331 G CA -0.044 45.055 45.100 -0.001 0.000 0.639 331 G HN 0.584 nan 8.290 nan 0.000 0.514 332 L N 0.241 121.461 121.223 -0.006 0.000 2.475 332 L HA 0.583 4.923 4.340 0.000 0.000 0.250 332 L C 0.932 177.808 176.870 0.008 0.000 1.224 332 L CA -0.203 54.634 54.840 -0.005 0.000 0.821 332 L CB 0.413 42.462 42.059 -0.016 0.000 1.141 332 L HN 0.344 nan 8.230 nan 0.000 0.494 333 Q N -0.960 118.849 119.800 0.016 0.000 2.451 333 Q HA 0.279 4.619 4.340 0.000 0.000 0.281 333 Q C 0.708 176.744 176.000 0.060 0.000 1.099 333 Q CA -0.901 54.921 55.803 0.031 0.000 0.806 333 Q CB 2.181 30.933 28.738 0.024 0.000 1.419 333 Q HN 0.301 nan 8.270 nan 0.000 0.427 334 V N 0.896 120.866 119.914 0.094 0.000 2.250 334 V HA -0.378 3.743 4.120 0.000 0.000 0.253 334 V C 1.929 178.138 176.094 0.191 0.000 1.065 334 V CA 2.659 65.079 62.300 0.201 0.000 1.039 334 V CB -0.961 30.941 31.823 0.133 0.000 0.647 334 V HN 0.889 nan 8.190 nan 0.000 0.446 335 Q N 0.294 120.155 119.800 0.101 0.000 2.557 335 Q HA -0.124 4.216 4.340 0.000 0.000 0.217 335 Q C 0.708 176.728 176.000 0.033 0.000 0.978 335 Q CA 1.623 57.467 55.803 0.069 0.000 0.950 335 Q CB -0.454 28.309 28.738 0.040 0.000 0.991 335 Q HN 0.623 nan 8.270 nan 0.000 0.533 336 D N -0.218 120.192 120.400 0.017 0.000 2.369 336 D HA 0.145 4.785 4.640 0.000 0.000 0.211 336 D C -0.478 175.783 176.300 -0.065 0.000 1.077 336 D CA -0.024 53.965 54.000 -0.017 0.000 0.842 336 D CB 0.510 41.301 40.800 -0.015 0.000 0.947 336 D HN 0.228 nan 8.370 nan 0.000 0.509 337 I N 1.198 121.704 120.570 -0.106 0.000 2.359 337 I HA 0.157 4.327 4.170 0.000 0.000 0.294 337 I C 0.847 176.816 176.117 -0.248 0.000 0.987 337 I CA -0.457 60.669 61.300 -0.289 0.000 1.225 337 I CB 1.729 39.284 38.000 -0.741 0.000 1.366 337 I HN -0.173 nan 8.210 nan 0.000 0.466 338 D N 4.759 125.033 120.400 -0.210 0.000 2.144 338 D HA 0.099 4.739 4.640 0.000 0.000 0.207 338 D C 0.521 176.736 176.300 -0.141 0.000 0.970 338 D CA 1.462 55.388 54.000 -0.123 0.000 0.853 338 D CB 0.748 41.501 40.800 -0.078 0.000 1.007 338 D HN 0.214 nan 8.370 nan 0.000 0.469 339 I N 0.293 120.736 120.570 -0.212 0.000 2.569 339 I HA 0.291 4.461 4.170 0.000 0.000 0.296 339 I C -0.793 175.155 176.117 -0.282 0.000 1.028 339 I CA -0.719 60.492 61.300 -0.148 0.000 1.082 339 I CB 1.478 39.442 38.000 -0.060 0.000 1.264 339 I HN -0.231 nan 8.210 nan 0.000 0.429 340 F N 3.408 123.366 119.950 0.013 0.000 2.402 340 F HA 0.337 4.865 4.527 0.000 0.000 0.355 340 F C 0.917 176.728 175.800 0.019 0.000 1.123 340 F CA -0.555 57.455 58.000 0.018 0.000 1.021 340 F CB 1.374 40.387 39.000 0.021 0.000 1.160 340 F HN 0.299 nan 8.300 nan 0.000 0.451 341 E N 5.050 125.351 120.200 0.168 0.000 2.069 341 E HA 0.274 4.624 4.350 0.000 0.000 0.254 341 E C -0.310 176.359 176.600 0.115 0.000 1.088 341 E CA -0.122 56.342 56.400 0.106 0.000 1.017 341 E CB 0.390 30.111 29.700 0.035 0.000 1.226 341 E HN 0.550 nan 8.360 nan 0.000 0.458 342 I N 2.169 122.820 120.570 0.134 0.000 2.312 342 I HA 0.066 4.236 4.170 0.000 0.000 0.291 342 I C 1.038 177.191 176.117 0.060 0.000 1.031 342 I CA -0.298 61.059 61.300 0.093 0.000 1.293 342 I CB 0.576 38.623 38.000 0.078 0.000 1.403 342 I HN 0.081 nan 8.210 nan 0.000 0.484 343 N N 6.567 125.277 118.700 0.017 0.000 2.483 343 N HA 0.023 4.763 4.740 0.000 0.000 0.264 343 N C -0.616 174.862 175.510 -0.053 0.000 1.197 343 N CA -0.061 52.962 53.050 -0.045 0.000 0.927 343 N CB 0.698 39.118 38.487 -0.111 0.000 1.065 343 N HN 0.568 nan 8.380 nan 0.000 0.461 344 E N 2.906 123.074 120.200 -0.053 0.000 1.986 344 E HA 0.213 4.564 4.350 0.000 0.000 0.264 344 E C 0.440 176.958 176.600 -0.137 0.000 1.023 344 E CA -0.519 55.865 56.400 -0.027 0.000 0.834 344 E CB 0.991 30.763 29.700 0.120 0.000 1.111 344 E HN 0.606 nan 8.360 nan 0.000 0.417 345 A N 3.646 126.379 122.820 -0.145 0.000 1.873 345 A HA 0.005 4.325 4.320 0.000 0.000 0.215 345 A C 0.246 177.586 177.584 -0.408 0.000 1.186 345 A CA 1.107 52.997 52.037 -0.245 0.000 0.616 345 A CB 0.087 19.093 19.000 0.009 0.000 0.823 345 A HN 0.473 nan 8.150 nan 0.000 0.442 346 F N -4.305 115.628 119.950 -0.028 0.000 2.613 346 F HA 0.570 5.097 4.527 0.000 0.000 0.310 346 F C 1.045 176.798 175.800 -0.078 0.000 1.085 346 F CA -0.397 57.593 58.000 -0.016 0.000 0.945 346 F CB 1.683 40.675 39.000 -0.013 0.000 1.298 346 F HN 0.060 nan 8.300 nan 0.000 0.455 347 A N 1.594 124.481 122.820 0.111 0.000 1.902 347 A HA 0.003 4.324 4.320 0.000 0.000 0.217 347 A C 2.229 179.661 177.584 -0.254 0.000 1.181 347 A CA 2.075 54.032 52.037 -0.133 0.000 0.623 347 A CB -1.148 17.895 19.000 0.073 0.000 0.818 347 A HN 0.933 nan 8.150 nan 0.000 0.443 348 A N 0.441 123.218 122.820 -0.071 0.000 1.884 348 A HA -0.322 3.999 4.320 0.000 0.000 0.219 348 A C 2.181 179.701 177.584 -0.106 0.000 1.197 348 A CA 2.590 54.571 52.037 -0.094 0.000 0.637 348 A CB -0.853 18.109 19.000 -0.064 0.000 0.827 348 A HN 0.780 nan 8.150 nan 0.000 0.450 349 Q N -0.352 119.416 119.800 -0.052 0.000 2.119 349 Q HA 0.164 4.504 4.340 0.000 0.000 0.201 349 Q C 1.943 177.914 176.000 -0.049 0.000 0.972 349 Q CA 2.021 57.819 55.803 -0.009 0.000 0.847 349 Q CB -0.848 27.913 28.738 0.039 0.000 0.903 349 Q HN 0.507 nan 8.270 nan 0.000 0.433 350 A N 1.462 124.168 122.820 -0.189 0.000 1.865 350 A HA -0.132 4.188 4.320 0.000 0.000 0.217 350 A C 2.241 179.622 177.584 -0.339 0.000 1.191 350 A CA 1.613 53.484 52.037 -0.277 0.000 0.623 350 A CB -1.018 17.697 19.000 -0.476 0.000 0.826 350 A HN 0.415 nan 8.150 nan 0.000 0.444 351 L N -2.040 118.840 121.223 -0.571 0.000 2.043 351 L HA -0.249 4.091 4.340 0.000 0.000 0.212 351 L C 2.630 179.306 176.870 -0.324 0.000 1.075 351 L CA 2.083 56.647 54.840 -0.461 0.000 0.752 351 L CB -0.642 41.118 42.059 -0.498 0.000 0.891 351 L HN 0.650 nan 8.230 nan 0.000 0.432 352 Y N -0.259 119.874 120.300 -0.277 0.000 2.145 352 Y HA -0.305 4.246 4.550 0.000 0.000 0.286 352 Y C 2.655 178.488 175.900 -0.112 0.000 1.145 352 Y CA 1.543 59.537 58.100 -0.176 0.000 1.148 352 Y CB -0.607 37.773 38.460 -0.134 0.000 0.981 352 Y HN 0.153 nan 8.280 nan 0.000 0.507 353 C N 0.562 119.763 119.300 -0.165 0.000 2.413 353 C HA -0.212 4.248 4.460 0.000 0.000 0.278 353 C C 2.762 177.600 174.990 -0.252 0.000 1.224 353 C CA 1.561 60.451 59.018 -0.213 0.000 1.732 353 C CB -1.423 26.276 27.740 -0.067 0.000 2.050 353 C HN 0.650 nan 8.230 nan 0.000 0.463 354 I N -0.229 120.256 120.570 -0.141 0.000 2.248 354 I HA -0.288 3.882 4.170 0.000 0.000 0.248 354 I C 2.357 178.444 176.117 -0.049 0.000 1.107 354 I CA 1.749 62.998 61.300 -0.085 0.000 1.373 354 I CB -0.657 37.398 38.000 0.092 0.000 1.055 354 I HN 0.592 nan 8.210 nan 0.000 0.418 355 H N -0.198 118.720 119.070 -0.252 0.000 2.512 355 H HA -0.043 4.513 4.556 0.000 0.000 0.279 355 H C 2.119 177.273 175.328 -0.289 0.000 0.999 355 H CA 0.370 56.282 56.048 -0.227 0.000 1.283 355 H CB 0.278 29.939 29.762 -0.168 0.000 1.421 355 H HN 0.223 nan 8.280 nan 0.000 0.554 356 K N 1.796 121.998 120.400 -0.331 0.000 2.031 356 K HA -0.069 4.251 4.320 0.000 0.000 0.205 356 K C 2.046 178.496 176.600 -0.250 0.000 1.049 356 K CA 0.683 56.748 56.287 -0.370 0.000 0.939 356 K CB -0.066 32.050 32.500 -0.641 0.000 0.717 356 K HN 0.233 nan 8.250 nan 0.000 0.438 357 L N -0.303 120.764 121.223 -0.260 0.000 2.141 357 L HA -0.029 4.311 4.340 0.000 0.000 0.209 357 L C 1.413 178.180 176.870 -0.172 0.000 1.094 357 L CA 1.175 55.889 54.840 -0.209 0.000 0.763 357 L CB -0.291 41.622 42.059 -0.243 0.000 0.908 357 L HN 0.579 nan 8.230 nan 0.000 0.437 358 G N 0.116 108.802 108.800 -0.190 0.000 2.130 358 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 358 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 358 G C 0.173 174.966 174.900 -0.177 0.000 0.999 358 G CA -0.382 44.619 45.100 -0.165 0.000 0.686 358 G HN 0.207 nan 8.290 nan 0.000 0.515 359 I N 1.034 121.445 120.570 -0.264 0.000 2.692 359 I HA 0.103 4.273 4.170 0.000 0.000 0.284 359 I C 0.691 176.697 176.117 -0.184 0.000 1.159 359 I CA -0.246 60.851 61.300 -0.340 0.000 1.423 359 I CB 0.540 38.098 38.000 -0.737 0.000 1.380 359 I HN 0.067 nan 8.210 nan 0.000 0.580 360 D N 6.011 126.377 120.400 -0.057 0.000 2.363 360 D HA 0.016 4.656 4.640 0.000 0.000 0.263 360 D C 0.941 177.241 176.300 0.000 0.000 1.258 360 D CA 0.214 54.206 54.000 -0.013 0.000 0.907 360 D CB 0.945 41.776 40.800 0.052 0.000 1.107 360 D HN 0.457 nan 8.370 nan 0.000 0.495 361 L N 4.225 125.435 121.223 -0.021 0.000 2.349 361 L HA -0.221 4.119 4.340 0.000 0.000 0.220 361 L C 1.735 178.628 176.870 0.038 0.000 1.130 361 L CA 0.658 55.516 54.840 0.029 0.000 0.791 361 L CB -0.111 41.978 42.059 0.050 0.000 0.918 361 L HN 0.365 nan 8.230 nan 0.000 0.444 362 N N -0.084 118.634 118.700 0.031 0.000 2.216 362 N HA -0.131 4.609 4.740 0.000 0.000 0.183 362 N C 1.393 176.937 175.510 0.057 0.000 1.017 362 N CA 1.051 54.120 53.050 0.032 0.000 0.861 362 N CB 0.050 38.550 38.487 0.023 0.000 0.986 362 N HN 0.207 nan 8.380 nan 0.000 0.428 363 K N 0.043 120.504 120.400 0.101 0.000 2.525 363 K HA 0.110 4.430 4.320 0.000 0.000 0.192 363 K C -0.352 176.387 176.600 0.231 0.000 1.029 363 K CA 0.136 56.525 56.287 0.169 0.000 1.029 363 K CB 0.515 33.172 32.500 0.261 0.000 0.814 363 K HN -0.010 nan 8.250 nan 0.000 0.503 364 V N 2.144 122.155 119.914 0.162 0.000 2.407 364 V HA 0.069 4.189 4.120 0.000 0.000 0.278 364 V C -0.175 175.982 176.094 0.105 0.000 1.037 364 V CA -0.878 61.518 62.300 0.160 0.000 0.900 364 V CB 0.768 32.666 31.823 0.126 0.000 0.983 364 V HN 0.475 nan 8.190 nan 0.000 0.459 365 N N 3.837 122.607 118.700 0.118 0.000 2.678 365 N HA -0.186 4.554 4.740 0.000 0.000 0.268 365 N C -2.269 173.267 175.510 0.043 0.000 1.010 365 N CA 0.411 53.507 53.050 0.077 0.000 0.784 365 N CB -0.956 37.574 38.487 0.071 0.000 0.905 365 N HN 0.519 nan 8.380 nan 0.000 0.552 366 P HA -0.220 nan 4.420 nan 0.000 0.217 366 P C 0.546 177.850 177.300 0.008 0.000 1.158 366 P CA 1.466 64.578 63.100 0.020 0.000 0.887 366 P CB 0.199 31.910 31.700 0.017 0.000 0.792 367 R N -1.026 119.499 120.500 0.043 0.000 2.586 367 R HA 0.460 4.800 4.340 0.000 0.000 0.306 367 R C 0.329 176.739 176.300 0.184 0.000 1.079 367 R CA 0.155 56.284 56.100 0.049 0.000 1.083 367 R CB -0.042 30.247 30.300 -0.018 0.000 1.306 367 R HN 0.168 nan 8.270 nan 0.000 0.567 368 G N -0.361 108.496 108.800 0.093 0.000 2.712 368 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 368 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 368 G C -0.250 174.672 174.900 0.037 0.000 1.181 368 G CA -0.719 44.417 45.100 0.061 0.000 0.762 368 G HN 0.346 nan 8.290 nan 0.000 0.641 369 G N -0.684 108.102 108.800 -0.024 0.000 2.971 369 G HA2 0.847 4.807 3.960 0.000 0.000 0.235 369 G HA3 0.847 4.807 3.960 0.000 0.000 0.235 369 G C 1.364 176.219 174.900 -0.075 0.000 1.351 369 G CA 0.930 46.017 45.100 -0.022 0.000 1.039 369 G HN 1.986 nan 8.290 nan 0.000 0.563 370 A N -0.742 122.036 122.820 -0.070 0.000 1.933 370 A HA 0.004 4.325 4.320 0.000 0.000 0.218 370 A C 2.344 179.860 177.584 -0.114 0.000 1.175 370 A CA 1.380 53.356 52.037 -0.102 0.000 0.628 370 A CB -0.607 18.293 19.000 -0.167 0.000 0.814 370 A HN 0.514 nan 8.150 nan 0.000 0.444 371 I N -0.661 119.855 120.570 -0.091 0.000 2.248 371 I HA -0.349 3.821 4.170 0.000 0.000 0.248 371 I C 2.709 178.652 176.117 -0.289 0.000 1.107 371 I CA 1.462 62.706 61.300 -0.094 0.000 1.373 371 I CB -0.188 37.833 38.000 0.035 0.000 1.055 371 I HN 0.422 nan 8.210 nan 0.000 0.418 372 A N -0.298 122.245 122.820 -0.462 0.000 1.993 372 A HA 0.183 4.503 4.320 0.000 0.000 0.207 372 A C 2.097 179.452 177.584 -0.381 0.000 1.224 372 A CA 0.125 51.657 52.037 -0.841 0.000 0.749 372 A CB -0.235 18.230 19.000 -0.892 0.000 0.884 372 A HN 0.280 nan 8.150 nan 0.000 0.467 373 L N -0.898 120.188 121.223 -0.229 0.000 2.209 373 L HA 0.315 4.655 4.340 0.000 0.000 0.207 373 L C 1.309 178.111 176.870 -0.113 0.000 1.094 373 L CA 0.840 55.585 54.840 -0.158 0.000 0.790 373 L CB -0.313 41.642 42.059 -0.172 0.000 0.932 373 L HN 0.606 nan 8.230 nan 0.000 0.447 374 G N -0.995 107.751 108.800 -0.090 0.000 2.541 374 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 374 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 374 G C -1.266 173.650 174.900 0.026 0.000 1.286 374 G CA -0.655 44.424 45.100 -0.036 0.000 0.894 374 G HN 0.264 nan 8.290 nan 0.000 0.575 375 H N 0.943 119.956 119.070 -0.096 0.000 2.651 375 H HA 0.538 5.094 4.556 0.000 0.000 0.252 375 H C -2.415 172.855 175.328 -0.096 0.000 1.365 375 H CA -1.700 54.292 56.048 -0.093 0.000 1.539 375 H CB 1.656 31.360 29.762 -0.096 0.000 1.621 375 H HN 0.408 nan 8.280 nan 0.000 0.526 376 P HA 0.053 nan 4.420 nan 0.000 0.237 376 P C 1.101 178.202 177.300 -0.331 0.000 1.788 376 P CA -0.064 62.890 63.100 -0.243 0.000 1.061 376 P CB 0.003 31.614 31.700 -0.148 0.000 1.967 377 L N 1.245 122.120 121.223 -0.581 0.000 2.500 377 L HA -0.403 3.937 4.340 0.000 0.000 0.237 377 L C 2.469 179.202 176.870 -0.229 0.000 1.254 377 L CA 2.465 56.989 54.840 -0.526 0.000 0.793 377 L CB -2.301 39.559 42.059 -0.332 0.000 1.065 377 L HN 0.308 nan 8.230 nan 0.000 0.408 378 G N -1.259 107.449 108.800 -0.153 0.000 2.552 378 G HA2 -0.352 3.608 3.960 0.000 0.000 0.216 378 G HA3 -0.352 3.608 3.960 0.000 0.000 0.216 378 G C 1.720 176.577 174.900 -0.071 0.000 1.240 378 G CA 1.232 46.286 45.100 -0.076 0.000 0.796 378 G HN 0.711 nan 8.290 nan 0.000 0.568 379 C N 0.716 119.945 119.300 -0.118 0.000 2.403 379 C HA -0.085 4.375 4.460 0.000 0.000 0.282 379 C C 2.940 177.883 174.990 -0.078 0.000 1.297 379 C CA 2.119 61.057 59.018 -0.134 0.000 1.785 379 C CB -1.482 26.142 27.740 -0.193 0.000 1.963 379 C HN 0.398 nan 8.230 nan 0.000 0.507 380 T N 0.720 115.260 114.554 -0.025 0.000 2.624 380 T HA -0.101 4.249 4.350 0.000 0.000 0.268 380 T C 1.952 176.680 174.700 0.047 0.000 1.041 380 T CA 2.308 64.440 62.100 0.053 0.000 1.159 380 T CB -1.031 67.985 68.868 0.247 0.000 0.863 380 T HN 0.772 nan 8.240 nan 0.000 0.434 381 G N 0.425 109.269 108.800 0.074 0.000 2.479 381 G HA2 -0.014 3.947 3.960 0.000 0.000 0.220 381 G HA3 -0.014 3.947 3.960 0.000 0.000 0.220 381 G C 1.486 176.434 174.900 0.080 0.000 1.115 381 G CA 0.980 46.137 45.100 0.096 0.000 0.757 381 G HN 0.632 nan 8.290 nan 0.000 0.560 382 A N -0.440 122.399 122.820 0.033 0.000 2.197 382 A HA 0.333 4.653 4.320 0.000 0.000 0.210 382 A C 2.173 179.737 177.584 -0.034 0.000 1.180 382 A CA 0.766 52.815 52.037 0.020 0.000 0.846 382 A CB -0.123 18.876 19.000 -0.002 0.000 0.884 382 A HN 0.240 nan 8.150 nan 0.000 0.487 383 R N 0.346 120.811 120.500 -0.058 0.000 2.075 383 R HA -0.109 4.231 4.340 0.000 0.000 0.232 383 R C 1.805 178.061 176.300 -0.073 0.000 1.126 383 R CA 1.787 57.835 56.100 -0.088 0.000 0.963 383 R CB -0.289 29.955 30.300 -0.094 0.000 0.858 383 R HN 0.648 nan 8.270 nan 0.000 0.435 384 Q N -0.060 119.710 119.800 -0.049 0.000 2.226 384 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 384 Q C 2.121 178.060 176.000 -0.101 0.000 0.975 384 Q CA 1.340 57.111 55.803 -0.054 0.000 0.866 384 Q CB 0.145 28.869 28.738 -0.022 0.000 0.915 384 Q HN 0.175 nan 8.270 nan 0.000 0.440 385 V N 0.765 120.610 119.914 -0.116 0.000 2.244 385 V HA -0.262 3.858 4.120 0.000 0.000 0.244 385 V C 2.299 178.299 176.094 -0.157 0.000 1.042 385 V CA 1.774 63.932 62.300 -0.237 0.000 1.006 385 V CB -1.043 30.683 31.823 -0.163 0.000 0.641 385 V HN 0.401 nan 8.190 nan 0.000 0.446 386 A N -0.193 122.585 122.820 -0.070 0.000 1.903 386 A HA -0.312 4.008 4.320 0.000 0.000 0.219 386 A C 2.377 179.948 177.584 -0.022 0.000 1.191 386 A CA 2.972 54.993 52.037 -0.027 0.000 0.638 386 A CB -1.194 17.792 19.000 -0.023 0.000 0.823 386 A HN 0.525 nan 8.150 nan 0.000 0.451 387 T N -0.246 114.289 114.554 -0.032 0.000 2.614 387 T HA -0.112 4.238 4.350 0.000 0.000 0.263 387 T C 1.821 176.520 174.700 -0.001 0.000 1.055 387 T CA 1.343 63.453 62.100 0.016 0.000 1.162 387 T CB -0.399 68.473 68.868 0.006 0.000 0.863 387 T HN 0.409 nan 8.240 nan 0.000 0.414 388 I N 0.931 121.462 120.570 -0.064 0.000 2.657 388 I HA -0.130 4.040 4.170 0.000 0.000 0.261 388 I C 1.782 177.849 176.117 -0.084 0.000 1.212 388 I CA 0.987 62.236 61.300 -0.085 0.000 1.453 388 I CB -0.070 37.837 38.000 -0.155 0.000 1.092 388 I HN 0.272 nan 8.210 nan 0.000 0.452 389 L N -0.351 120.824 121.223 -0.081 0.000 2.179 389 L HA -0.137 4.203 4.340 0.000 0.000 0.208 389 L C 2.377 179.242 176.870 -0.008 0.000 1.096 389 L CA 0.801 55.614 54.840 -0.045 0.000 0.779 389 L CB -0.503 41.539 42.059 -0.028 0.000 0.922 389 L HN 0.142 nan 8.230 nan 0.000 0.443 390 R N 0.319 120.824 120.500 0.008 0.000 2.236 390 R HA -0.058 4.282 4.340 0.000 0.000 0.208 390 R C 1.881 178.183 176.300 0.002 0.000 1.036 390 R CA 0.595 56.705 56.100 0.016 0.000 1.001 390 R CB -0.162 30.163 30.300 0.041 0.000 0.896 390 R HN 0.443 nan 8.270 nan 0.000 0.464 391 E N -0.384 119.815 120.200 -0.001 0.000 2.385 391 E HA 0.045 4.395 4.350 0.000 0.000 0.194 391 E C -0.051 176.539 176.600 -0.018 0.000 1.013 391 E CA 0.095 56.488 56.400 -0.011 0.000 0.866 391 E CB 0.239 29.938 29.700 -0.002 0.000 0.832 391 E HN 0.173 nan 8.360 nan 0.000 0.500 392 L N 1.344 122.556 121.223 -0.019 0.000 2.399 392 L HA 0.268 4.608 4.340 0.000 0.000 0.266 392 L C 0.026 176.890 176.870 -0.011 0.000 1.114 392 L CA -0.433 54.396 54.840 -0.019 0.000 0.804 392 L CB 0.970 43.017 42.059 -0.021 0.000 1.146 392 L HN -0.208 nan 8.230 nan 0.000 0.451 393 K N 1.455 121.848 120.400 -0.011 0.000 2.207 393 K HA 0.290 4.610 4.320 0.000 0.000 0.255 393 K C -0.759 175.840 176.600 -0.002 0.000 0.941 393 K CA -0.926 55.357 56.287 -0.007 0.000 0.825 393 K CB 1.614 34.108 32.500 -0.010 0.000 1.119 393 K HN 0.290 nan 8.250 nan 0.000 0.430 394 K N 2.403 122.804 120.400 0.002 0.000 2.539 394 K HA -0.258 4.063 4.320 0.000 0.000 0.271 394 K C -0.745 175.858 176.600 0.004 0.000 1.004 394 K CA 1.141 57.431 56.287 0.007 0.000 1.117 394 K CB 0.026 32.529 32.500 0.006 0.000 0.815 394 K HN 0.679 nan 8.250 nan 0.000 0.481 395 D N 1.932 122.336 120.400 0.008 0.000 2.945 395 D HA -0.182 4.458 4.640 0.000 0.000 0.225 395 D C -0.807 175.491 176.300 -0.002 0.000 1.158 395 D CA 1.103 55.105 54.000 0.005 0.000 0.805 395 D CB -0.870 39.931 40.800 0.002 0.000 1.098 395 D HN 0.646 nan 8.370 nan 0.000 0.426 396 Q N -0.449 119.349 119.800 -0.003 0.000 2.274 396 Q HA 0.668 5.008 4.340 0.000 0.000 0.260 396 Q C 0.387 176.377 176.000 -0.016 0.000 0.974 396 Q CA -0.725 55.068 55.803 -0.017 0.000 0.876 396 Q CB 2.028 30.752 28.738 -0.023 0.000 1.297 396 Q HN 0.225 nan 8.270 nan 0.000 0.446 397 I N 0.974 121.521 120.570 -0.039 0.000 2.359 397 I HA 0.530 4.700 4.170 0.000 0.000 0.294 397 I C 0.304 176.361 176.117 -0.099 0.000 0.987 397 I CA -0.455 60.817 61.300 -0.047 0.000 1.225 397 I CB 1.636 39.598 38.000 -0.063 0.000 1.366 397 I HN 0.587 nan 8.210 nan 0.000 0.466 398 G N 5.111 113.874 108.800 -0.061 0.000 2.638 398 G HA2 0.631 4.591 3.960 0.000 0.000 0.302 398 G HA3 0.631 4.591 3.960 0.000 0.000 0.302 398 G C -0.978 173.895 174.900 -0.045 0.000 1.365 398 G CA -0.556 44.467 45.100 -0.128 0.000 0.987 398 G HN 0.517 nan 8.290 nan 0.000 0.495 399 V N -0.635 119.208 119.914 -0.119 0.000 2.732 399 V HA 0.871 4.991 4.120 0.000 0.000 0.310 399 V C -0.492 175.660 176.094 0.096 0.000 1.053 399 V CA -1.028 61.295 62.300 0.038 0.000 0.957 399 V CB 1.760 33.618 31.823 0.058 0.000 1.018 399 V HN 0.561 nan 8.190 nan 0.000 0.452 400 V N 3.017 123.021 119.914 0.149 0.000 2.409 400 V HA 0.680 4.800 4.120 0.000 0.000 0.290 400 V C 0.016 176.172 176.094 0.103 0.000 1.017 400 V CA 0.086 62.459 62.300 0.121 0.000 0.841 400 V CB 1.043 32.944 31.823 0.130 0.000 1.003 400 V HN 1.166 nan 8.190 nan 0.000 0.426 401 S N 6.126 121.878 115.700 0.087 0.000 2.599 401 S HA 0.974 5.445 4.470 0.000 0.000 0.287 401 S C -0.905 173.721 174.600 0.044 0.000 1.105 401 S CA -0.653 57.578 58.200 0.052 0.000 0.899 401 S CB 1.785 65.022 63.200 0.061 0.000 1.100 401 S HN 0.875 nan 8.310 nan 0.000 0.482 402 M N 2.082 121.702 119.600 0.033 0.000 2.523 402 M HA 0.397 4.878 4.480 0.000 0.000 0.287 402 M C -0.988 175.340 176.300 0.047 0.000 1.160 402 M CA -0.882 54.438 55.300 0.032 0.000 0.902 402 M CB 0.069 32.692 32.600 0.039 0.000 1.752 402 M HN 0.786 nan 8.290 nan 0.000 0.504 403 C N 1.912 121.243 119.300 0.053 0.000 2.605 403 C HA 0.816 5.276 4.460 0.000 0.000 0.404 403 C C 0.300 175.346 174.990 0.093 0.000 1.284 403 C CA -0.574 58.490 59.018 0.077 0.000 2.199 403 C CB -0.509 27.282 27.740 0.085 0.000 2.647 403 C HN 0.772 nan 8.230 nan 0.000 0.604 404 I N 2.667 123.296 120.570 0.098 0.000 2.530 404 I HA 0.442 4.613 4.170 0.000 0.000 0.297 404 I C 1.577 177.758 176.117 0.108 0.000 1.011 404 I CA -0.105 61.261 61.300 0.109 0.000 1.107 404 I CB 1.678 39.740 38.000 0.104 0.000 1.285 404 I HN 0.991 nan 8.210 nan 0.000 0.436 405 G N 3.136 112.008 108.800 0.120 0.000 2.935 405 G HA2 -0.344 3.617 3.960 0.000 0.000 0.222 405 G HA3 -0.344 3.617 3.960 0.000 0.000 0.222 405 G C 1.097 176.050 174.900 0.088 0.000 1.258 405 G CA 1.689 46.858 45.100 0.114 0.000 0.772 405 G HN 0.733 nan 8.290 nan 0.000 0.765 406 T N -1.247 113.353 114.554 0.075 0.000 3.722 406 T HA 0.420 4.770 4.350 0.000 0.000 0.247 406 T C 1.166 175.895 174.700 0.048 0.000 1.004 406 T CA 0.844 62.978 62.100 0.057 0.000 0.947 406 T CB -0.665 68.233 68.868 0.051 0.000 1.114 406 T HN 1.988 nan 8.240 nan 0.000 0.633 407 G N 0.834 109.666 108.800 0.053 0.000 2.520 407 G HA2 -0.139 3.822 3.960 0.000 0.000 0.264 407 G HA3 -0.139 3.822 3.960 0.000 0.000 0.264 407 G C -0.381 174.549 174.900 0.049 0.000 1.140 407 G CA -0.193 44.933 45.100 0.044 0.000 1.012 407 G HN 0.601 nan 8.290 nan 0.000 0.511 408 M N -0.925 118.715 119.600 0.067 0.000 2.744 408 M HA 0.761 5.241 4.480 0.000 0.000 0.283 408 M C 0.319 176.668 176.300 0.081 0.000 1.275 408 M CA -0.430 54.913 55.300 0.071 0.000 0.796 408 M CB 2.570 35.217 32.600 0.078 0.000 1.739 408 M HN 0.704 nan 8.290 nan 0.000 0.454 409 G N 0.377 109.222 108.800 0.075 0.000 2.741 409 G HA2 0.774 4.734 3.960 0.000 0.000 0.293 409 G HA3 0.774 4.734 3.960 0.000 0.000 0.293 409 G C -1.989 172.915 174.900 0.007 0.000 1.457 409 G CA -0.397 44.741 45.100 0.063 0.000 1.098 409 G HN 0.835 nan 8.290 nan 0.000 0.536 410 A N 0.737 123.536 122.820 -0.034 0.000 2.386 410 A HA 1.088 5.408 4.320 0.000 0.000 0.308 410 A C -0.177 177.279 177.584 -0.214 0.000 1.128 410 A CA -0.381 51.538 52.037 -0.197 0.000 0.789 410 A CB 2.043 20.962 19.000 -0.135 0.000 1.325 410 A HN 2.469 nan 8.150 nan 0.000 0.437 411 A N -0.259 122.317 122.820 -0.406 0.000 2.521 411 A HA 0.685 5.005 4.320 0.000 0.000 0.298 411 A C -0.521 176.899 177.584 -0.274 0.000 1.044 411 A CA 0.308 52.217 52.037 -0.214 0.000 0.911 411 A CB 0.060 19.004 19.000 -0.094 0.000 1.376 411 A HN 2.436 nan 8.150 nan 0.000 0.392 412 A N 2.326 125.099 122.820 -0.077 0.000 2.320 412 A HA 0.903 5.223 4.320 0.000 0.000 0.334 412 A C -0.403 177.173 177.584 -0.012 0.000 1.147 412 A CA -0.495 51.511 52.037 -0.052 0.000 0.820 412 A CB 0.671 19.771 19.000 0.167 0.000 1.218 412 A HN 0.898 nan 8.150 nan 0.000 0.482 413 I N 0.697 121.112 120.570 -0.259 0.000 2.562 413 I HA 0.599 4.769 4.170 0.000 0.000 0.301 413 I C -1.116 174.837 176.117 -0.273 0.000 1.003 413 I CA -0.253 60.976 61.300 -0.119 0.000 1.127 413 I CB 1.671 39.580 38.000 -0.151 0.000 1.304 413 I HN 0.611 nan 8.210 nan 0.000 0.446 414 F N 5.126 125.012 119.950 -0.106 0.000 2.650 414 F HA 0.650 5.177 4.527 0.000 0.000 0.320 414 F C -0.346 175.423 175.800 -0.051 0.000 1.091 414 F CA -0.697 57.264 58.000 -0.064 0.000 0.962 414 F CB 1.541 40.531 39.000 -0.018 0.000 1.363 414 F HN 0.065 nan 8.300 nan 0.000 0.482 415 I N 1.038 121.728 120.570 0.199 0.000 2.722 415 I HA 0.288 4.459 4.170 0.000 0.000 0.295 415 I C -1.151 175.028 176.117 0.103 0.000 1.161 415 I CA -1.173 60.186 61.300 0.098 0.000 1.032 415 I CB 2.434 40.465 38.000 0.050 0.000 1.244 415 I HN 0.308 nan 8.210 nan 0.000 0.421 416 K N 4.562 124.999 120.400 0.061 0.000 2.292 416 K HA 0.487 4.807 4.320 0.000 0.000 0.290 416 K C -0.906 175.720 176.600 0.043 0.000 1.083 416 K CA 0.558 56.874 56.287 0.049 0.000 0.918 416 K CB 0.130 32.645 32.500 0.025 0.000 1.089 416 K HN 0.495 nan 8.250 nan 0.000 0.473 417 E N 0.000 120.231 120.200 0.052 0.000 2.725 417 E HA 0.000 4.350 4.350 0.000 0.000 0.291 417 E CA 0.000 56.425 56.400 0.041 0.000 0.976 417 E CB 0.000 29.716 29.700 0.027 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440