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 1by8_1_A DATA FIRST_RESID 5 DATA SEQUENCE EILDTHWELW KKTHRKQYNN KVDEISRRLI WEKNLKYISI HNLEASLGVH DATA SEQUENCE TYELAMNHLG DMTSEEVVQK MTGLKVPLSH SRSNDTLYIP EWEGRAPDSV DATA SEQUENCE DYRKKGYVTP VKNQGQcGSC WAFSSVGALE GQLKKKTGKL LNLSPQNLVD DATA SEQUENCE cVSENDGcGG GYMTNAFQYV QKNRGIDSED AYPYVGQEES cMYNPTGKAA DATA SEQUENCE KCRGYREIPE GNEKALKRAV ARVGPVSVAI DASLTSFQFY SKGVYYDESc DATA SEQUENCE NSDNLNHAVL AVGYGIQKGN KHWIIKNSWG ENWGNKGYIL MARNKNNAcG DATA SEQUENCE IANLASFPKM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.586 176.600 -0.023 0.000 1.382 5 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 6 I N 2.427 122.956 120.570 -0.069 0.000 3.555 6 I HA -0.056 4.115 4.170 0.002 0.000 0.304 6 I C 1.666 177.670 176.117 -0.189 0.000 1.246 6 I CA 0.193 61.405 61.300 -0.147 0.000 1.220 6 I CB -0.454 37.405 38.000 -0.235 0.000 1.001 6 I HN -0.038 nan 8.210 nan 0.000 0.513 7 L N 0.785 121.991 121.223 -0.029 0.000 2.151 7 L HA -0.312 4.029 4.340 0.002 0.000 0.215 7 L C 2.172 179.118 176.870 0.126 0.000 1.084 7 L CA 1.799 56.726 54.840 0.145 0.000 0.764 7 L CB -0.865 41.340 42.059 0.243 0.000 0.891 7 L HN 0.416 nan 8.230 nan 0.000 0.435 8 D N -1.329 119.095 120.400 0.040 0.000 2.126 8 D HA -0.264 4.377 4.640 0.002 0.000 0.190 8 D C 2.055 178.410 176.300 0.091 0.000 1.001 8 D CA 2.195 56.224 54.000 0.047 0.000 0.841 8 D CB 0.146 40.952 40.800 0.010 0.000 0.949 8 D HN 0.393 nan 8.370 nan 0.000 0.446 9 T N -0.864 113.709 114.554 0.032 0.000 2.777 9 T HA -0.140 4.211 4.350 0.002 0.000 0.266 9 T C 1.769 176.591 174.700 0.203 0.000 1.040 9 T CA 1.391 63.537 62.100 0.077 0.000 1.141 9 T CB -0.229 68.653 68.868 0.022 0.000 0.868 9 T HN 0.315 nan 8.240 nan 0.000 0.444 10 H N -1.772 117.394 119.070 0.161 0.000 2.321 10 H HA -0.075 4.482 4.556 0.001 0.000 0.300 10 H C 2.031 177.462 175.328 0.172 0.000 1.087 10 H CA 1.402 57.567 56.048 0.195 0.000 1.319 10 H CB -0.258 29.668 29.762 0.273 0.000 1.379 10 H HN 0.440 nan 8.280 nan 0.000 0.501 11 W N 2.369 123.663 121.300 -0.009 0.000 2.290 11 W HA -0.286 4.374 4.660 0.002 0.000 0.311 11 W C 2.466 178.959 176.519 -0.043 0.000 1.238 11 W CA 2.178 59.291 57.345 -0.387 0.000 1.255 11 W CB -0.229 28.904 29.460 -0.546 0.000 1.145 11 W HN 0.209 nan 8.180 nan 0.000 0.506 12 E N -0.012 120.257 120.200 0.115 0.000 2.051 12 E HA -0.240 4.111 4.350 0.002 0.000 0.192 12 E C 2.308 178.903 176.600 -0.009 0.000 0.991 12 E CA 1.942 58.354 56.400 0.020 0.000 0.799 12 E CB -0.845 28.914 29.700 0.098 0.000 0.748 12 E HN 0.363 nan 8.360 nan 0.000 0.449 13 L N -0.489 120.783 121.223 0.083 0.000 1.989 13 L HA -0.174 4.167 4.340 0.002 0.000 0.211 13 L C 2.207 179.109 176.870 0.053 0.000 1.071 13 L CA 1.973 56.855 54.840 0.070 0.000 0.749 13 L CB -0.433 41.699 42.059 0.121 0.000 0.890 13 L HN 0.464 nan 8.230 nan 0.000 0.431 14 W N 0.909 122.160 121.300 -0.082 0.000 2.421 14 W HA -0.190 4.471 4.660 0.002 0.000 0.270 14 W C 2.384 178.841 176.519 -0.105 0.000 1.233 14 W CA 1.255 58.585 57.345 -0.025 0.000 1.226 14 W CB 0.119 29.582 29.460 0.005 0.000 1.121 14 W HN -0.016 nan 8.180 nan 0.000 0.579 15 K N 0.403 120.715 120.400 -0.148 0.000 1.975 15 K HA -0.143 4.178 4.320 0.002 0.000 0.210 15 K C 2.162 178.591 176.600 -0.283 0.000 1.041 15 K CA 1.361 57.442 56.287 -0.343 0.000 0.942 15 K CB -0.363 31.881 32.500 -0.425 0.000 0.729 15 K HN -0.043 nan 8.250 nan 0.000 0.439 16 K N 0.303 120.592 120.400 -0.185 0.000 2.074 16 K HA -0.159 4.162 4.320 0.002 0.000 0.209 16 K C 2.080 178.555 176.600 -0.208 0.000 1.048 16 K CA 1.821 58.016 56.287 -0.153 0.000 0.926 16 K CB -0.239 32.205 32.500 -0.094 0.000 0.713 16 K HN 0.156 nan 8.250 nan 0.000 0.444 17 T N 0.107 114.506 114.554 -0.258 0.000 2.760 17 T HA -0.153 4.198 4.350 0.002 0.000 0.269 17 T C 0.461 174.797 174.700 -0.606 0.000 1.047 17 T CA 1.477 63.332 62.100 -0.408 0.000 1.139 17 T CB -0.180 68.403 68.868 -0.475 0.000 0.855 17 T HN 0.328 nan 8.240 nan 0.000 0.471 18 H N -1.032 117.795 119.070 -0.407 0.000 3.065 18 H HA 0.504 5.060 4.556 0.002 0.000 0.279 18 H C 0.804 175.954 175.328 -0.296 0.000 1.594 18 H CA -0.979 54.847 56.048 -0.370 0.000 1.547 18 H CB 0.700 30.128 29.762 -0.557 0.000 1.771 18 H HN -0.067 nan 8.280 nan 0.000 0.871 19 R N 0.941 121.380 120.500 -0.101 0.000 2.752 19 R HA 0.160 4.501 4.340 0.002 0.000 0.279 19 R C -0.477 175.697 176.300 -0.210 0.000 1.212 19 R CA -0.339 55.679 56.100 -0.137 0.000 1.169 19 R CB -0.175 30.065 30.300 -0.100 0.000 1.286 19 R HN 0.107 nan 8.270 nan 0.000 0.564 20 K N 1.873 122.110 120.400 -0.273 0.000 2.402 20 K HA 0.001 4.322 4.320 0.002 0.000 0.285 20 K C 0.669 177.084 176.600 -0.307 0.000 1.054 20 K CA 0.271 56.322 56.287 -0.393 0.000 1.001 20 K CB 1.119 33.451 32.500 -0.280 0.000 0.946 20 K HN 0.168 nan 8.250 nan 0.000 0.473 21 Q N 0.925 120.482 119.800 -0.405 0.000 2.622 21 Q HA 0.078 4.419 4.340 0.002 0.000 0.208 21 Q C -0.051 175.943 176.000 -0.010 0.000 0.911 21 Q CA 0.427 56.131 55.803 -0.165 0.000 0.893 21 Q CB -0.079 28.580 28.738 -0.132 0.000 1.124 21 Q HN 0.610 nan 8.270 nan 0.000 0.634 22 Y N 0.087 120.414 120.300 0.045 0.000 4.272 22 Y HA -0.217 4.333 4.550 0.002 0.000 0.232 22 Y C -0.144 175.794 175.900 0.064 0.000 1.149 22 Y CA 0.146 58.294 58.100 0.079 0.000 1.961 22 Y CB -2.715 35.831 38.460 0.144 0.000 1.611 22 Y HN 0.166 nan 8.280 nan 0.000 0.682 23 N N 2.817 121.595 118.700 0.129 0.000 2.034 23 N HA 0.030 4.771 4.740 0.002 0.000 0.293 23 N C -0.415 175.160 175.510 0.108 0.000 1.336 23 N CA 1.609 54.715 53.050 0.094 0.000 0.819 23 N CB -0.063 38.454 38.487 0.050 0.000 1.071 23 N HN 0.401 nan 8.380 nan 0.000 0.495 24 N N 1.226 119.984 118.700 0.097 0.000 3.118 24 N HA -0.136 4.605 4.740 0.002 0.000 0.273 24 N C -0.186 175.380 175.510 0.093 0.000 1.781 24 N CA 0.184 53.282 53.050 0.080 0.000 1.752 24 N CB -0.208 38.316 38.487 0.063 0.000 0.755 24 N HN 0.553 nan 8.380 nan 0.000 0.493 25 K N 0.799 121.243 120.400 0.074 0.000 2.588 25 K HA -0.088 4.233 4.320 0.002 0.000 0.196 25 K C 1.645 178.262 176.600 0.029 0.000 1.044 25 K CA 0.742 57.062 56.287 0.054 0.000 0.934 25 K CB 0.084 32.603 32.500 0.032 0.000 0.773 25 K HN 0.444 nan 8.250 nan 0.000 0.489 26 V N 1.086 121.024 119.914 0.041 0.000 2.214 26 V HA -0.320 3.801 4.120 0.002 0.000 0.247 26 V C 1.473 177.582 176.094 0.024 0.000 1.051 26 V CA 2.263 64.580 62.300 0.029 0.000 1.003 26 V CB -0.322 31.524 31.823 0.039 0.000 0.635 26 V HN 0.344 nan 8.190 nan 0.000 0.447 27 D N -1.411 119.025 120.400 0.060 0.000 2.249 27 D HA -0.043 4.598 4.640 0.002 0.000 0.205 27 D C 1.952 178.245 176.300 -0.012 0.000 0.962 27 D CA 0.763 54.802 54.000 0.066 0.000 0.860 27 D CB 0.015 40.906 40.800 0.152 0.000 0.955 27 D HN 0.545 nan 8.370 nan 0.000 0.505 28 E N 0.481 120.671 120.200 -0.018 0.000 2.017 28 E HA -0.255 4.096 4.350 0.002 0.000 0.220 28 E C 1.849 178.274 176.600 -0.292 0.000 1.032 28 E CA 1.270 57.557 56.400 -0.188 0.000 0.888 28 E CB -0.309 29.395 29.700 0.007 0.000 0.801 28 E HN 0.189 nan 8.360 nan 0.000 0.503 29 I N 0.417 120.847 120.570 -0.233 0.000 2.730 29 I HA -0.264 3.907 4.170 0.002 0.000 0.266 29 I C 2.093 178.054 176.117 -0.260 0.000 1.228 29 I CA 1.594 62.709 61.300 -0.307 0.000 1.445 29 I CB -0.305 37.579 38.000 -0.193 0.000 1.102 29 I HN 0.193 nan 8.210 nan 0.000 0.464 30 S N 0.399 115.995 115.700 -0.173 0.000 2.356 30 S HA -0.082 4.389 4.470 0.002 0.000 0.219 30 S C 2.220 176.766 174.600 -0.091 0.000 1.036 30 S CA 0.575 58.714 58.200 -0.102 0.000 0.965 30 S CB -0.203 62.974 63.200 -0.039 0.000 0.864 30 S HN 0.458 nan 8.310 nan 0.000 0.471 31 R N 1.037 121.487 120.500 -0.083 0.000 2.105 31 R HA -0.052 4.289 4.340 0.002 0.000 0.239 31 R C 2.597 178.906 176.300 0.015 0.000 1.135 31 R CA 1.287 57.404 56.100 0.029 0.000 0.967 31 R CB -0.674 29.681 30.300 0.091 0.000 0.861 31 R HN 0.485 nan 8.270 nan 0.000 0.442 32 R N 1.058 121.399 120.500 -0.265 0.000 2.120 32 R HA -0.075 4.266 4.340 0.002 0.000 0.234 32 R C 2.309 178.446 176.300 -0.271 0.000 1.123 32 R CA 0.925 56.644 56.100 -0.635 0.000 0.975 32 R CB -0.209 29.078 30.300 -1.689 0.000 0.866 32 R HN 0.161 nan 8.270 nan 0.000 0.446 33 L N 0.372 121.475 121.223 -0.199 0.000 2.093 33 L HA -0.145 4.196 4.340 0.002 0.000 0.208 33 L C 2.020 178.882 176.870 -0.013 0.000 1.085 33 L CA 0.801 55.581 54.840 -0.101 0.000 0.755 33 L CB -0.112 41.890 42.059 -0.095 0.000 0.904 33 L HN 0.238 nan 8.230 nan 0.000 0.435 34 I N -1.442 119.145 120.570 0.027 0.000 2.394 34 I HA -0.279 3.891 4.170 0.002 0.000 0.251 34 I C 2.099 178.283 176.117 0.111 0.000 1.136 34 I CA 1.057 62.398 61.300 0.069 0.000 1.425 34 I CB -1.200 36.858 38.000 0.097 0.000 1.079 34 I HN 0.516 nan 8.210 nan 0.000 0.425 35 W N 2.234 123.490 121.300 -0.074 0.000 2.338 35 W HA -0.246 4.415 4.660 0.002 0.000 0.304 35 W C 2.452 178.892 176.519 -0.131 0.000 1.212 35 W CA 1.937 59.213 57.345 -0.116 0.000 1.264 35 W CB -0.258 29.129 29.460 -0.122 0.000 1.142 35 W HN 0.153 nan 8.180 nan 0.000 0.512 36 E N -0.219 119.989 120.200 0.014 0.000 2.153 36 E HA -0.217 4.133 4.350 0.002 0.000 0.194 36 E C 2.238 178.736 176.600 -0.169 0.000 0.988 36 E CA 1.324 57.636 56.400 -0.147 0.000 0.811 36 E CB -0.041 29.641 29.700 -0.031 0.000 0.746 36 E HN 0.159 nan 8.360 nan 0.000 0.466 37 K N 0.587 120.935 120.400 -0.088 0.000 1.984 37 K HA -0.097 4.224 4.320 0.002 0.000 0.209 37 K C 1.831 178.391 176.600 -0.067 0.000 1.046 37 K CA 0.981 57.238 56.287 -0.051 0.000 0.934 37 K CB -0.429 32.068 32.500 -0.005 0.000 0.717 37 K HN 0.092 nan 8.250 nan 0.000 0.438 38 N N 1.639 120.286 118.700 -0.089 0.000 2.025 38 N HA -0.173 4.568 4.740 0.002 0.000 0.194 38 N C 1.838 177.121 175.510 -0.377 0.000 1.044 38 N CA 0.800 53.759 53.050 -0.153 0.000 0.851 38 N CB -0.718 37.663 38.487 -0.177 0.000 1.036 38 N HN 0.004 nan 8.380 nan 0.000 0.422 39 L N 1.643 122.520 121.223 -0.576 0.000 2.051 39 L HA -0.197 4.144 4.340 0.002 0.000 0.214 39 L C 1.991 178.644 176.870 -0.362 0.000 1.076 39 L CA 1.782 56.242 54.840 -0.632 0.000 0.758 39 L CB -0.682 40.813 42.059 -0.939 0.000 0.890 39 L HN 0.085 nan 8.230 nan 0.000 0.433 40 K N -2.202 118.053 120.400 -0.242 0.000 2.026 40 K HA -0.243 4.078 4.320 0.002 0.000 0.208 40 K C 2.118 178.698 176.600 -0.033 0.000 1.048 40 K CA 1.721 57.939 56.287 -0.115 0.000 0.929 40 K CB -0.510 31.954 32.500 -0.060 0.000 0.713 40 K HN 0.343 nan 8.250 nan 0.000 0.439 41 Y N 1.487 121.710 120.300 -0.128 0.000 2.114 41 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 41 Y C 1.685 177.557 175.900 -0.046 0.000 1.165 41 Y CA 1.470 59.540 58.100 -0.049 0.000 1.148 41 Y CB -0.402 38.051 38.460 -0.012 0.000 0.972 41 Y HN 0.021 nan 8.280 nan 0.000 0.504 42 I N -1.072 119.334 120.570 -0.273 0.000 2.118 42 I HA -0.416 3.755 4.170 0.002 0.000 0.241 42 I C 2.804 178.788 176.117 -0.222 0.000 1.070 42 I CA 1.852 62.956 61.300 -0.327 0.000 1.327 42 I CB -0.832 36.966 38.000 -0.338 0.000 1.034 42 I HN 0.225 nan 8.210 nan 0.000 0.405 43 S N 0.988 116.580 115.700 -0.179 0.000 2.359 43 S HA -0.218 4.253 4.470 0.002 0.000 0.223 43 S C 1.934 176.474 174.600 -0.100 0.000 1.039 43 S CA 1.889 60.015 58.200 -0.124 0.000 1.042 43 S CB -0.413 62.723 63.200 -0.107 0.000 0.915 43 S HN 0.304 nan 8.310 nan 0.000 0.439 44 I N 0.995 121.514 120.570 -0.085 0.000 2.076 44 I HA -0.223 3.948 4.170 0.002 0.000 0.237 44 I C 2.551 178.623 176.117 -0.076 0.000 1.059 44 I CA 1.951 63.218 61.300 -0.055 0.000 1.317 44 I CB -0.986 37.022 38.000 0.013 0.000 1.037 44 I HN 0.437 nan 8.210 nan 0.000 0.398 45 H N 1.746 120.661 119.070 -0.259 0.000 2.267 45 H HA -0.231 4.325 4.556 0.002 0.000 0.291 45 H C 1.957 177.205 175.328 -0.133 0.000 1.094 45 H CA 2.500 58.413 56.048 -0.224 0.000 1.227 45 H CB -0.184 29.249 29.762 -0.549 0.000 1.351 45 H HN 0.313 nan 8.280 nan 0.000 0.483 46 N N 0.688 119.374 118.700 -0.023 0.000 2.430 46 N HA -0.125 4.616 4.740 0.002 0.000 0.186 46 N C 1.953 177.406 175.510 -0.096 0.000 1.032 46 N CA 0.696 53.714 53.050 -0.053 0.000 0.893 46 N CB -0.293 38.157 38.487 -0.062 0.000 0.957 46 N HN 0.356 nan 8.380 nan 0.000 0.442 47 L N 0.573 121.730 121.223 -0.111 0.000 2.202 47 L HA 0.131 4.472 4.340 0.002 0.000 0.205 47 L C 1.674 178.447 176.870 -0.162 0.000 1.083 47 L CA 1.328 56.100 54.840 -0.113 0.000 0.790 47 L CB -0.160 41.845 42.059 -0.090 0.000 0.942 47 L HN 0.013 nan 8.230 nan 0.000 0.452 48 E N -0.292 119.770 120.200 -0.231 0.000 2.338 48 E HA -0.141 4.210 4.350 0.002 0.000 0.197 48 E C 1.987 178.314 176.600 -0.455 0.000 1.007 48 E CA 0.751 56.927 56.400 -0.374 0.000 0.849 48 E CB 0.006 29.384 29.700 -0.536 0.000 0.774 48 E HN 0.677 nan 8.360 nan 0.000 0.506 49 A N 0.874 123.491 122.820 -0.338 0.000 1.874 49 A HA -0.113 4.208 4.320 0.002 0.000 0.214 49 A C 2.294 179.781 177.584 -0.162 0.000 1.189 49 A CA 1.219 53.104 52.037 -0.252 0.000 0.615 49 A CB -0.323 18.580 19.000 -0.160 0.000 0.830 49 A HN 0.212 nan 8.150 nan 0.000 0.443 50 S N 0.708 116.330 115.700 -0.129 0.000 2.420 50 S HA -0.147 4.324 4.470 0.002 0.000 0.237 50 S C 1.657 176.202 174.600 -0.092 0.000 1.023 50 S CA 1.610 59.756 58.200 -0.091 0.000 0.991 50 S CB -0.537 62.617 63.200 -0.078 0.000 0.792 50 S HN 0.488 nan 8.310 nan 0.000 0.488 51 L N 0.195 121.344 121.223 -0.124 0.000 2.249 51 L HA 0.254 4.595 4.340 0.002 0.000 0.207 51 L C 1.823 178.625 176.870 -0.112 0.000 1.090 51 L CA 0.737 55.509 54.840 -0.112 0.000 0.802 51 L CB -0.717 41.265 42.059 -0.128 0.000 0.947 51 L HN 0.575 nan 8.230 nan 0.000 0.453 52 G N -0.750 107.959 108.800 -0.151 0.000 2.145 52 G HA2 -0.177 3.784 3.960 0.002 0.000 0.145 52 G HA3 -0.177 3.784 3.960 0.002 0.000 0.145 52 G C 0.477 175.282 174.900 -0.159 0.000 1.017 52 G CA 0.035 45.061 45.100 -0.122 0.000 0.682 52 G HN 0.009 nan 8.290 nan 0.000 0.504 53 V N 0.511 120.236 119.914 -0.316 0.000 2.591 53 V HA 0.176 4.297 4.120 0.002 0.000 0.249 53 V C 1.456 177.341 176.094 -0.350 0.000 1.053 53 V CA 1.576 63.632 62.300 -0.406 0.000 1.068 53 V CB -0.368 31.050 31.823 -0.675 0.000 0.689 53 V HN 0.574 nan 8.190 nan 0.000 0.462 54 H N -0.786 118.156 119.070 -0.215 0.000 2.824 54 H HA 0.507 5.064 4.556 0.001 0.000 0.345 54 H C 0.704 175.952 175.328 -0.133 0.000 1.252 54 H CA 0.123 56.011 56.048 -0.267 0.000 1.246 54 H CB 1.318 30.643 29.762 -0.727 0.000 1.908 54 H HN 0.062 nan 8.280 nan 0.000 0.601 55 T N -2.413 112.224 114.554 0.139 0.000 3.170 55 T HA 0.253 4.604 4.350 0.002 0.000 0.288 55 T C -0.714 174.198 174.700 0.353 0.000 0.992 55 T CA -0.350 61.893 62.100 0.238 0.000 0.909 55 T CB -0.523 68.529 68.868 0.307 0.000 1.133 55 T HN 0.468 nan 8.240 nan 0.000 0.530 56 Y N -0.867 119.555 120.300 0.203 0.000 2.644 56 Y HA 0.906 5.457 4.550 0.001 0.000 0.338 56 Y C -0.921 175.083 175.900 0.174 0.000 1.119 56 Y CA -1.813 56.418 58.100 0.219 0.000 1.060 56 Y CB 0.805 39.476 38.460 0.352 0.000 1.294 56 Y HN -0.006 nan 8.280 nan 0.000 0.472 57 E N 1.317 121.623 120.200 0.177 0.000 2.256 57 E HA 0.715 5.066 4.350 0.002 0.000 0.267 57 E C -1.379 175.204 176.600 -0.030 0.000 0.892 57 E CA -0.789 55.634 56.400 0.038 0.000 0.775 57 E CB 2.707 32.390 29.700 -0.029 0.000 1.207 57 E HN 0.600 nan 8.360 nan 0.000 0.420 58 L N 0.854 122.061 121.223 -0.026 0.000 2.303 58 L HA 0.974 5.315 4.340 0.002 0.000 0.266 58 L C -0.388 176.426 176.870 -0.094 0.000 1.011 58 L CA -1.103 53.700 54.840 -0.062 0.000 0.818 58 L CB 1.680 43.715 42.059 -0.040 0.000 1.326 58 L HN 0.644 nan 8.230 nan 0.000 0.435 59 A N 1.112 123.890 122.820 -0.069 0.000 2.610 59 A HA 0.662 4.983 4.320 0.002 0.000 0.291 59 A C -1.065 176.524 177.584 0.007 0.000 1.086 59 A CA -0.651 51.348 52.037 -0.064 0.000 0.677 59 A CB 1.762 20.724 19.000 -0.062 0.000 1.278 59 A HN 0.528 nan 8.150 nan 0.000 0.414 60 M N 1.915 121.523 119.600 0.014 0.000 2.245 60 M HA 0.196 4.677 4.480 0.002 0.000 0.344 60 M C -0.050 176.446 176.300 0.327 0.000 1.170 60 M CA 0.598 55.983 55.300 0.140 0.000 1.135 60 M CB 0.088 32.794 32.600 0.177 0.000 1.574 60 M HN 0.991 nan 8.290 nan 0.000 0.452 61 N N 0.160 119.161 118.700 0.502 0.000 3.102 61 N HA 0.254 4.995 4.740 0.002 0.000 0.299 61 N C -0.058 175.784 175.510 0.554 0.000 1.482 61 N CA -0.758 52.574 53.050 0.470 0.000 0.785 61 N CB 0.124 38.888 38.487 0.461 0.000 1.680 61 N HN 0.654 nan 8.380 nan 0.000 0.594 62 H N -1.161 118.032 119.070 0.204 0.000 2.573 62 H HA 0.218 4.775 4.556 0.001 0.000 0.279 62 H C -0.121 175.258 175.328 0.084 0.000 1.066 62 H CA 0.014 55.940 56.048 -0.204 0.000 1.179 62 H CB -0.424 29.274 29.762 -0.106 0.000 1.303 62 H HN 0.225 nan 8.280 nan 0.000 0.626 63 L N 0.803 122.321 121.223 0.491 0.000 3.255 63 L HA 0.331 4.672 4.340 0.002 0.000 0.293 63 L C 1.675 178.864 176.870 0.531 0.000 1.302 63 L CA -0.187 54.848 54.840 0.325 0.000 0.977 63 L CB 1.091 43.210 42.059 0.100 0.000 1.390 63 L HN 0.415 nan 8.230 nan 0.000 0.588 64 G N 0.969 110.195 108.800 0.710 0.000 2.395 64 G HA2 -0.224 3.737 3.960 0.002 0.000 0.214 64 G HA3 -0.224 3.737 3.960 0.002 0.000 0.214 64 G C 1.075 176.248 174.900 0.455 0.000 1.177 64 G CA 1.115 46.553 45.100 0.564 0.000 0.794 64 G HN 0.592 nan 8.290 nan 0.000 0.532 65 D N 0.505 121.188 120.400 0.471 0.000 2.097 65 D HA -0.104 4.537 4.640 0.002 0.000 0.195 65 D C 1.845 178.329 176.300 0.306 0.000 0.989 65 D CA 0.614 54.864 54.000 0.417 0.000 0.827 65 D CB -0.380 40.776 40.800 0.594 0.000 0.966 65 D HN 0.325 nan 8.370 nan 0.000 0.456 66 M N 0.174 119.929 119.600 0.259 0.000 1.887 66 M HA 0.148 4.629 4.480 0.002 0.000 0.205 66 M C 0.654 177.029 176.300 0.125 0.000 1.315 66 M CA 0.719 56.102 55.300 0.137 0.000 0.919 66 M CB 0.085 32.706 32.600 0.035 0.000 1.230 66 M HN 0.277 nan 8.290 nan 0.000 0.381 67 T N -3.840 110.744 114.554 0.050 0.000 2.864 67 T HA 0.311 4.662 4.350 0.002 0.000 0.289 67 T C 0.610 175.292 174.700 -0.030 0.000 1.082 67 T CA -0.387 61.737 62.100 0.040 0.000 1.009 67 T CB 1.517 70.409 68.868 0.039 0.000 1.234 67 T HN 0.662 nan 8.240 nan 0.000 0.526 68 S N 0.759 116.441 115.700 -0.030 0.000 2.378 68 S HA -0.220 4.251 4.470 0.002 0.000 0.221 68 S C 1.939 176.505 174.600 -0.056 0.000 1.037 68 S CA 2.131 60.297 58.200 -0.056 0.000 1.069 68 S CB -1.004 62.176 63.200 -0.033 0.000 1.006 68 S HN 0.892 nan 8.310 nan 0.000 0.423 69 E N 1.172 121.351 120.200 -0.034 0.000 2.219 69 E HA -0.250 4.101 4.350 0.002 0.000 0.198 69 E C 1.887 178.464 176.600 -0.038 0.000 0.998 69 E CA 1.641 58.023 56.400 -0.031 0.000 0.818 69 E CB -0.726 28.964 29.700 -0.018 0.000 0.741 69 E HN 0.832 nan 8.360 nan 0.000 0.477 70 E N 0.959 121.133 120.200 -0.042 0.000 2.001 70 E HA -0.178 4.173 4.350 0.002 0.000 0.195 70 E C 2.341 178.889 176.600 -0.087 0.000 1.002 70 E CA 2.248 58.619 56.400 -0.049 0.000 0.819 70 E CB 0.023 29.701 29.700 -0.036 0.000 0.769 70 E HN 0.208 nan 8.360 nan 0.000 0.454 71 V N -0.152 119.673 119.914 -0.148 0.000 2.282 71 V HA -0.248 3.873 4.120 0.002 0.000 0.249 71 V C 2.358 178.360 176.094 -0.152 0.000 1.057 71 V CA 1.790 63.946 62.300 -0.241 0.000 1.032 71 V CB -1.140 30.420 31.823 -0.437 0.000 0.645 71 V HN 0.173 nan 8.190 nan 0.000 0.447 72 V N 0.859 120.708 119.914 -0.107 0.000 3.140 72 V HA -0.226 3.895 4.120 0.002 0.000 0.269 72 V C 2.399 178.473 176.094 -0.033 0.000 1.149 72 V CA 2.279 64.544 62.300 -0.059 0.000 1.162 72 V CB -0.884 30.908 31.823 -0.051 0.000 0.756 72 V HN 0.798 nan 8.190 nan 0.000 0.523 73 Q N 0.767 120.543 119.800 -0.040 0.000 2.391 73 Q HA 0.017 4.358 4.340 0.002 0.000 0.243 73 Q C 1.661 177.655 176.000 -0.011 0.000 0.874 73 Q CA 0.464 56.255 55.803 -0.019 0.000 0.950 73 Q CB 0.417 29.143 28.738 -0.020 0.000 1.103 73 Q HN 0.741 nan 8.270 nan 0.000 0.544 74 K N -1.109 119.272 120.400 -0.031 0.000 2.483 74 K HA 0.340 4.661 4.320 0.002 0.000 0.206 74 K C 0.616 177.205 176.600 -0.019 0.000 1.086 74 K CA -0.129 56.147 56.287 -0.019 0.000 1.052 74 K CB 0.721 33.201 32.500 -0.034 0.000 0.904 74 K HN 0.014 nan 8.250 nan 0.000 0.557 75 M N 1.826 121.410 119.600 -0.026 0.000 2.848 75 M HA 0.111 4.592 4.480 0.002 0.000 0.420 75 M C -0.409 176.012 176.300 0.202 0.000 1.304 75 M CA -0.136 55.179 55.300 0.026 0.000 0.844 75 M CB 1.406 33.867 32.600 -0.232 0.000 1.451 75 M HN 0.246 nan 8.290 nan 0.000 0.511 76 T N -3.364 111.276 114.554 0.143 0.000 2.624 76 T HA 0.827 5.178 4.350 0.002 0.000 0.223 76 T C 1.032 175.864 174.700 0.221 0.000 0.992 76 T CA 0.275 62.485 62.100 0.183 0.000 1.111 76 T CB 1.080 70.001 68.868 0.089 0.000 2.611 76 T HN 0.197 nan 8.240 nan 0.000 0.489 77 G N -0.712 108.203 108.800 0.193 0.000 3.465 77 G HA2 0.030 3.991 3.960 0.002 0.000 0.219 77 G HA3 0.030 3.991 3.960 0.002 0.000 0.219 77 G C -0.003 175.007 174.900 0.183 0.000 0.984 77 G CA -0.290 44.947 45.100 0.229 0.000 0.864 77 G HN 0.665 nan 8.290 nan 0.000 0.485 78 L N 0.974 122.283 121.223 0.145 0.000 2.581 78 L HA 0.291 4.632 4.340 0.002 0.000 0.299 78 L C 0.263 177.178 176.870 0.075 0.000 1.261 78 L CA 1.229 56.130 54.840 0.102 0.000 0.866 78 L CB 0.894 42.997 42.059 0.072 0.000 1.113 78 L HN 0.344 nan 8.230 nan 0.000 0.514 79 K N 3.061 123.515 120.400 0.089 0.000 3.050 79 K HA 0.217 4.538 4.320 0.002 0.000 0.185 79 K C -0.881 175.738 176.600 0.032 0.000 1.147 79 K CA -0.473 55.832 56.287 0.029 0.000 0.916 79 K CB 0.553 33.026 32.500 -0.044 0.000 1.119 79 K HN 0.366 nan 8.250 nan 0.000 0.605 80 V N 2.750 122.682 119.914 0.029 0.000 2.717 80 V HA -0.071 4.050 4.120 0.002 0.000 0.302 80 V C -1.605 174.390 176.094 -0.166 0.000 1.097 80 V CA -0.600 61.670 62.300 -0.051 0.000 1.262 80 V CB -0.916 30.889 31.823 -0.029 0.000 0.846 80 V HN 0.539 nan 8.190 nan 0.000 0.485 81 P HA 0.535 nan 4.420 nan 0.000 0.302 81 P C 0.047 177.231 177.300 -0.193 0.000 1.307 81 P CA -0.955 61.962 63.100 -0.305 0.000 0.754 81 P CB 0.524 31.928 31.700 -0.493 0.000 1.298 82 L N -2.175 118.961 121.223 -0.145 0.000 2.475 82 L HA 0.387 4.728 4.340 0.002 0.000 0.212 82 L C 0.718 177.517 176.870 -0.117 0.000 1.204 82 L CA -0.291 54.484 54.840 -0.108 0.000 0.843 82 L CB -1.099 40.914 42.059 -0.077 0.000 1.360 82 L HN 0.140 nan 8.230 nan 0.000 0.527 83 S N -0.917 114.712 115.700 -0.117 0.000 2.566 83 S HA 0.125 4.596 4.470 0.002 0.000 0.280 83 S C 0.445 174.993 174.600 -0.088 0.000 1.343 83 S CA 0.551 58.650 58.200 -0.169 0.000 1.036 83 S CB -0.273 62.861 63.200 -0.111 0.000 0.866 83 S HN 1.130 nan 8.310 nan 0.000 0.526 84 H N -0.452 118.607 119.070 -0.019 0.000 3.032 84 H HA 0.196 4.753 4.556 0.002 0.000 0.202 84 H C 0.520 175.870 175.328 0.037 0.000 0.984 84 H CA -0.138 55.916 56.048 0.010 0.000 0.921 84 H CB -0.642 29.127 29.762 0.011 0.000 0.990 84 H HN 0.489 nan 8.280 nan 0.000 0.622 85 S N 0.923 116.603 115.700 -0.033 0.000 2.571 85 S HA 0.125 4.596 4.470 0.002 0.000 0.298 85 S C 1.148 175.806 174.600 0.098 0.000 1.280 85 S CA 0.963 59.232 58.200 0.114 0.000 1.052 85 S CB 0.947 64.128 63.200 -0.033 0.000 0.799 85 S HN 0.625 nan 8.310 nan 0.000 0.501 86 R N 1.559 122.132 120.500 0.122 0.000 4.061 86 R HA 0.216 4.557 4.340 0.002 0.000 0.064 86 R C 0.414 176.691 176.300 -0.039 0.000 0.748 86 R CA 0.888 57.012 56.100 0.041 0.000 2.017 86 R CB -0.673 29.655 30.300 0.048 0.000 1.493 86 R HN 0.761 nan 8.270 nan 0.000 0.437 87 S N -0.063 115.584 115.700 -0.088 0.000 3.695 87 S HA -0.159 4.312 4.470 0.002 0.000 0.310 87 S C -0.031 174.121 174.600 -0.747 0.000 1.166 87 S CA 1.242 59.091 58.200 -0.586 0.000 0.882 87 S CB -1.854 61.208 63.200 -0.231 0.000 0.949 87 S HN 0.699 nan 8.310 nan 0.000 0.540 88 N N -0.927 117.476 118.700 -0.495 0.000 1.893 88 N HA -0.018 4.723 4.740 0.002 0.000 0.222 88 N C -0.350 175.098 175.510 -0.104 0.000 1.463 88 N CA 0.139 53.020 53.050 -0.283 0.000 0.739 88 N CB 0.293 38.674 38.487 -0.176 0.000 1.051 88 N HN 0.448 nan 8.380 nan 0.000 0.601 89 D N -0.431 119.949 120.400 -0.033 0.000 2.356 89 D HA 0.038 4.679 4.640 0.002 0.000 0.258 89 D C 1.742 178.073 176.300 0.051 0.000 1.279 89 D CA 0.741 54.761 54.000 0.034 0.000 1.016 89 D CB 1.094 41.942 40.800 0.081 0.000 1.107 89 D HN 0.094 nan 8.370 nan 0.000 0.544 90 T N -0.843 113.727 114.554 0.025 0.000 2.896 90 T HA -0.040 4.311 4.350 0.002 0.000 0.263 90 T C 1.463 176.149 174.700 -0.023 0.000 1.050 90 T CA 0.568 62.667 62.100 -0.000 0.000 1.140 90 T CB -0.037 68.814 68.868 -0.029 0.000 0.877 90 T HN 0.158 nan 8.240 nan 0.000 0.457 91 L N 0.533 121.728 121.223 -0.047 0.000 2.592 91 L HA 0.394 4.735 4.340 0.002 0.000 0.227 91 L C 0.564 177.405 176.870 -0.049 0.000 1.127 91 L CA -0.149 54.606 54.840 -0.142 0.000 0.884 91 L CB -1.686 40.193 42.059 -0.301 0.000 1.065 91 L HN 0.446 nan 8.230 nan 0.000 0.457 92 Y N 0.834 121.098 120.300 -0.060 0.000 2.426 92 Y HA 0.201 4.752 4.550 0.001 0.000 0.344 92 Y C 0.295 176.180 175.900 -0.024 0.000 1.256 92 Y CA 0.052 58.138 58.100 -0.022 0.000 1.451 92 Y CB 0.789 39.253 38.460 0.007 0.000 1.342 92 Y HN -0.011 nan 8.280 nan 0.000 0.600 93 I N 7.977 128.173 120.570 -0.622 0.000 2.493 93 I HA 0.374 4.545 4.170 0.002 0.000 0.279 93 I C -2.922 173.035 176.117 -0.266 0.000 1.045 93 I CA -2.508 58.630 61.300 -0.269 0.000 1.106 93 I CB 1.689 39.599 38.000 -0.151 0.000 1.216 93 I HN 0.472 nan 8.210 nan 0.000 0.459 94 P HA 0.213 nan 4.420 nan 0.000 0.285 94 P C -0.494 176.847 177.300 0.068 0.000 1.448 94 P CA -0.244 63.001 63.100 0.242 0.000 0.953 94 P CB 0.759 32.694 31.700 0.391 0.000 1.175 95 E N 4.076 124.245 120.200 -0.051 0.000 2.537 95 E HA -0.116 4.234 4.350 0.002 0.000 0.269 95 E C -0.809 175.753 176.600 -0.063 0.000 1.038 95 E CA 0.161 56.429 56.400 -0.220 0.000 0.977 95 E CB 0.393 29.970 29.700 -0.204 0.000 0.973 95 E HN 0.380 nan 8.360 nan 0.000 0.456 96 W N 0.918 122.257 121.300 0.064 0.000 2.375 96 W HA 0.426 5.087 4.660 0.002 0.000 0.336 96 W C -0.348 176.198 176.519 0.044 0.000 1.160 96 W CA -1.540 55.837 57.345 0.054 0.000 1.266 96 W CB -0.183 29.306 29.460 0.047 0.000 1.195 96 W HN 0.414 nan 8.180 nan 0.000 0.599 97 E N 1.425 121.829 120.200 0.339 0.000 2.214 97 E HA 0.312 4.663 4.350 0.002 0.000 0.291 97 E C 0.597 177.336 176.600 0.231 0.000 1.137 97 E CA 0.432 56.962 56.400 0.216 0.000 1.175 97 E CB -0.681 29.101 29.700 0.137 0.000 1.071 97 E HN 0.653 nan 8.360 nan 0.000 0.467 98 G N 0.927 109.914 108.800 0.311 0.000 3.234 98 G HA2 0.598 4.559 3.960 0.002 0.000 0.159 98 G HA3 0.598 4.559 3.960 0.002 0.000 0.159 98 G C -0.839 174.162 174.900 0.168 0.000 1.175 98 G CA -0.914 44.348 45.100 0.269 0.000 0.900 98 G HN 0.263 nan 8.290 nan 0.000 0.621 99 R N -1.053 119.540 120.500 0.156 0.000 2.673 99 R HA 0.695 5.036 4.340 0.002 0.000 0.281 99 R C -1.030 175.325 176.300 0.090 0.000 0.991 99 R CA -0.138 56.019 56.100 0.096 0.000 0.896 99 R CB 1.660 32.002 30.300 0.071 0.000 1.201 99 R HN 0.828 nan 8.270 nan 0.000 0.457 100 A N 4.918 127.775 122.820 0.062 0.000 2.330 100 A HA 0.747 5.068 4.320 0.002 0.000 0.327 100 A C -2.315 175.313 177.584 0.074 0.000 1.155 100 A CA -1.680 50.400 52.037 0.071 0.000 0.803 100 A CB 0.596 19.623 19.000 0.045 0.000 1.208 100 A HN 0.683 nan 8.150 nan 0.000 0.477 101 P HA 0.120 nan 4.420 nan 0.000 0.293 101 P C -0.184 177.178 177.300 0.102 0.000 1.285 101 P CA 0.089 63.228 63.100 0.065 0.000 0.775 101 P CB 0.543 32.249 31.700 0.010 0.000 1.351 102 D N -2.680 117.760 120.400 0.067 0.000 2.454 102 D HA 0.130 4.771 4.640 0.002 0.000 0.219 102 D C -0.111 176.262 176.300 0.122 0.000 1.081 102 D CA 0.653 54.695 54.000 0.071 0.000 0.867 102 D CB 0.313 41.112 40.800 -0.002 0.000 1.054 102 D HN 0.259 nan 8.370 nan 0.000 0.500 103 S N 0.202 115.889 115.700 -0.021 0.000 2.582 103 S HA 0.453 4.924 4.470 0.002 0.000 0.287 103 S C -1.584 172.746 174.600 -0.450 0.000 1.146 103 S CA -0.745 57.308 58.200 -0.245 0.000 0.941 103 S CB 1.033 64.142 63.200 -0.152 0.000 1.115 103 S HN -0.061 nan 8.310 nan 0.000 0.458 104 V N 2.227 121.668 119.914 -0.789 0.000 2.925 104 V HA 0.861 4.981 4.120 0.002 0.000 0.311 104 V C -1.993 173.798 176.094 -0.505 0.000 1.104 104 V CA -0.448 61.463 62.300 -0.648 0.000 0.954 104 V CB 2.172 33.549 31.823 -0.743 0.000 1.022 104 V HN 1.015 nan 8.190 nan 0.000 0.427 105 D N 3.531 123.669 120.400 -0.436 0.000 2.575 105 D HA 0.312 4.953 4.640 0.002 0.000 0.250 105 D C -0.615 175.483 176.300 -0.336 0.000 1.279 105 D CA -0.198 53.638 54.000 -0.274 0.000 0.925 105 D CB 1.593 42.284 40.800 -0.183 0.000 1.261 105 D HN 0.608 nan 8.370 nan 0.000 0.567 106 Y N 2.326 122.546 120.300 -0.135 0.000 2.502 106 Y HA 0.121 4.672 4.550 0.001 0.000 0.295 106 Y C 2.093 177.971 175.900 -0.036 0.000 1.193 106 Y CA 0.420 58.436 58.100 -0.140 0.000 1.295 106 Y CB 0.296 38.693 38.460 -0.105 0.000 1.059 106 Y HN 0.279 nan 8.280 nan 0.000 0.514 107 R N -0.427 120.096 120.500 0.039 0.000 2.075 107 R HA -0.010 4.330 4.340 0.002 0.000 0.220 107 R C 1.843 178.156 176.300 0.022 0.000 1.118 107 R CA 0.664 56.783 56.100 0.032 0.000 0.986 107 R CB -0.161 30.083 30.300 -0.093 0.000 0.884 107 R HN 0.134 nan 8.270 nan 0.000 0.439 108 K N 1.248 121.624 120.400 -0.040 0.000 2.442 108 K HA -0.077 4.244 4.320 0.002 0.000 0.198 108 K C 1.314 177.914 176.600 -0.001 0.000 1.044 108 K CA 1.022 57.288 56.287 -0.036 0.000 0.948 108 K CB 0.191 32.644 32.500 -0.078 0.000 0.762 108 K HN 0.127 nan 8.250 nan 0.000 0.472 109 K N -0.833 119.582 120.400 0.025 0.000 2.404 109 K HA 0.087 4.408 4.320 0.002 0.000 0.194 109 K C 0.785 177.602 176.600 0.362 0.000 1.023 109 K CA 0.521 56.887 56.287 0.132 0.000 1.094 109 K CB 0.802 33.254 32.500 -0.081 0.000 0.841 109 K HN 0.203 nan 8.250 nan 0.000 0.523 110 G N 1.524 110.470 108.800 0.244 0.000 2.203 110 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 110 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 110 G C 0.262 175.318 174.900 0.260 0.000 1.012 110 G CA 0.316 45.539 45.100 0.204 0.000 0.749 110 G HN 0.334 nan 8.290 nan 0.000 0.512 111 Y N -0.652 119.713 120.300 0.109 0.000 2.523 111 Y HA 0.342 4.893 4.550 0.002 0.000 0.279 111 Y C 1.741 177.675 175.900 0.058 0.000 1.139 111 Y CA 0.502 58.656 58.100 0.089 0.000 1.296 111 Y CB 0.411 38.959 38.460 0.147 0.000 1.045 111 Y HN 0.271 nan 8.280 nan 0.000 0.538 112 V N -0.738 119.315 119.914 0.232 0.000 2.994 112 V HA 0.594 4.715 4.120 0.002 0.000 0.318 112 V C 0.183 176.358 176.094 0.135 0.000 1.085 112 V CA -0.960 61.444 62.300 0.173 0.000 0.998 112 V CB 1.586 33.541 31.823 0.219 0.000 1.063 112 V HN 0.094 nan 8.190 nan 0.000 0.447 113 T N -0.599 114.027 114.554 0.119 0.000 2.930 113 T HA 0.660 5.010 4.350 0.002 0.000 0.290 113 T C -2.916 171.853 174.700 0.115 0.000 1.052 113 T CA -2.145 60.012 62.100 0.095 0.000 1.017 113 T CB 1.536 70.438 68.868 0.057 0.000 1.137 113 T HN 0.492 nan 8.240 nan 0.000 0.511 114 P HA 0.187 nan 4.420 nan 0.000 0.269 114 P C -0.496 176.840 177.300 0.060 0.000 1.211 114 P CA -0.475 62.684 63.100 0.098 0.000 0.781 114 P CB 0.208 31.955 31.700 0.078 0.000 0.877 115 V N 1.877 121.807 119.914 0.026 0.000 2.732 115 V HA 0.240 4.361 4.120 0.002 0.000 0.297 115 V C 0.605 176.698 176.094 -0.002 0.000 1.060 115 V CA 0.161 62.437 62.300 -0.040 0.000 1.038 115 V CB 0.852 32.602 31.823 -0.122 0.000 1.003 115 V HN 0.486 nan 8.190 nan 0.000 0.481 116 K N 1.995 122.381 120.400 -0.024 0.000 2.312 116 K HA 0.511 4.832 4.320 0.002 0.000 0.236 116 K C -0.438 176.068 176.600 -0.156 0.000 1.079 116 K CA -0.864 55.416 56.287 -0.012 0.000 0.900 116 K CB 0.569 33.167 32.500 0.164 0.000 1.297 116 K HN 0.529 nan 8.250 nan 0.000 0.498 117 N N 1.559 120.162 118.700 -0.163 0.000 2.569 117 N HA 0.051 4.792 4.740 0.002 0.000 0.254 117 N C 0.108 175.412 175.510 -0.343 0.000 1.004 117 N CA -0.102 52.840 53.050 -0.181 0.000 0.904 117 N CB 1.090 39.585 38.487 0.013 0.000 1.165 117 N HN 0.639 nan 8.380 nan 0.000 0.513 118 Q N 2.197 121.553 119.800 -0.740 0.000 2.135 118 Q HA 0.019 4.360 4.340 0.002 0.000 0.204 118 Q C 0.903 176.943 176.000 0.066 0.000 0.981 118 Q CA 1.285 56.690 55.803 -0.663 0.000 0.856 118 Q CB -0.107 28.273 28.738 -0.596 0.000 0.902 118 Q HN 0.582 nan 8.270 nan 0.000 0.425 119 G N 0.795 109.599 108.800 0.007 0.000 2.527 119 G HA2 -0.285 3.676 3.960 0.002 0.000 0.227 119 G HA3 -0.285 3.676 3.960 0.002 0.000 0.227 119 G C -0.750 174.158 174.900 0.013 0.000 1.291 119 G CA -0.044 45.079 45.100 0.039 0.000 0.904 119 G HN 0.344 nan 8.290 nan 0.000 0.577 120 Q N 0.206 120.013 119.800 0.012 0.000 3.207 120 Q HA 0.433 4.774 4.340 0.002 0.000 0.335 120 Q C -0.085 175.943 176.000 0.047 0.000 1.374 120 Q CA 0.456 56.258 55.803 -0.002 0.000 1.023 120 Q CB 0.233 28.956 28.738 -0.024 0.000 1.576 120 Q HN 0.896 nan 8.270 nan 0.000 0.515 121 c N -1.474 117.184 118.600 0.096 0.000 3.006 121 c HA 0.497 5.068 4.570 0.002 0.000 0.359 121 c C 0.932 175.135 174.090 0.187 0.000 1.103 121 c CA -0.532 55.883 56.329 0.143 0.000 1.286 121 c CB 1.156 43.772 42.510 0.177 0.000 1.694 121 c HN 0.737 nan 8.230 nan 0.000 0.511 122 G N 3.738 112.659 108.800 0.201 0.000 3.084 122 G HA2 0.217 4.178 3.960 0.002 0.000 0.254 122 G HA3 0.217 4.178 3.960 0.002 0.000 0.254 122 G C 0.799 175.910 174.900 0.351 0.000 0.834 122 G CA 0.410 45.665 45.100 0.258 0.000 1.999 122 G HN 0.901 nan 8.290 nan 0.000 0.611 123 S N -0.455 115.382 115.700 0.229 0.000 2.634 123 S HA -0.053 4.418 4.470 0.002 0.000 0.221 123 S C 2.415 176.967 174.600 -0.079 0.000 0.952 123 S CA 0.170 58.399 58.200 0.048 0.000 0.930 123 S CB -0.371 63.057 63.200 0.380 0.000 0.780 123 S HN 0.863 nan 8.310 nan 0.000 0.498 124 C N 2.104 121.418 119.300 0.023 0.000 2.413 124 C HA -0.084 4.377 4.460 0.002 0.000 0.276 124 C C 2.727 177.625 174.990 -0.154 0.000 1.236 124 C CA 0.767 59.752 59.018 -0.055 0.000 1.735 124 C CB -1.781 25.967 27.740 0.014 0.000 2.031 124 C HN 0.874 nan 8.230 nan 0.000 0.474 125 W N 2.467 123.713 121.300 -0.090 0.000 2.321 125 W HA -0.070 4.591 4.660 0.001 0.000 0.306 125 W C 2.229 178.627 176.519 -0.202 0.000 1.217 125 W CA 1.791 59.021 57.345 -0.191 0.000 1.257 125 W CB -1.656 27.700 29.460 -0.174 0.000 1.145 125 W HN 0.523 nan 8.180 nan 0.000 0.509 126 A N 0.276 122.301 122.820 -1.325 0.000 1.930 126 A HA -0.006 4.315 4.320 0.002 0.000 0.215 126 A C 1.863 179.038 177.584 -0.681 0.000 1.176 126 A CA 1.081 52.388 52.037 -1.217 0.000 0.632 126 A CB -1.314 16.664 19.000 -1.703 0.000 0.819 126 A HN 0.213 nan 8.150 nan 0.000 0.445 127 F N -0.215 119.394 119.950 -0.569 0.000 2.325 127 F HA -0.064 4.464 4.527 0.002 0.000 0.299 127 F C 2.847 178.455 175.800 -0.320 0.000 1.090 127 F CA 1.393 59.146 58.000 -0.411 0.000 1.392 127 F CB -0.000 38.761 39.000 -0.398 0.000 1.053 127 F HN 0.276 nan 8.300 nan 0.000 0.521 128 S N -0.632 114.970 115.700 -0.162 0.000 2.377 128 S HA -0.124 4.347 4.470 0.002 0.000 0.223 128 S C 2.241 176.770 174.600 -0.118 0.000 1.030 128 S CA 1.460 59.559 58.200 -0.168 0.000 0.970 128 S CB -0.384 62.678 63.200 -0.230 0.000 0.830 128 S HN 0.357 nan 8.310 nan 0.000 0.473 129 S N 0.731 116.330 115.700 -0.168 0.000 2.387 129 S HA 0.052 4.523 4.470 0.002 0.000 0.226 129 S C 1.625 176.252 174.600 0.045 0.000 1.026 129 S CA 0.873 59.044 58.200 -0.049 0.000 0.972 129 S CB -0.802 62.223 63.200 -0.292 0.000 0.814 129 S HN 0.349 nan 8.310 nan 0.000 0.477 130 V N 2.181 122.023 119.914 -0.119 0.000 3.546 130 V HA 0.174 4.295 4.120 0.002 0.000 0.272 130 V C 1.547 177.594 176.094 -0.078 0.000 1.228 130 V CA 1.141 63.363 62.300 -0.130 0.000 1.184 130 V CB -0.751 30.894 31.823 -0.297 0.000 0.886 130 V HN 0.606 nan 8.190 nan 0.000 0.508 131 G N -1.189 107.593 108.800 -0.030 0.000 2.727 131 G HA2 0.151 4.112 3.960 0.002 0.000 0.203 131 G HA3 0.151 4.112 3.960 0.002 0.000 0.203 131 G C 1.512 176.418 174.900 0.009 0.000 1.117 131 G CA 0.704 45.797 45.100 -0.011 0.000 0.817 131 G HN 0.556 nan 8.290 nan 0.000 0.553 132 A N 0.442 123.286 122.820 0.040 0.000 1.970 132 A HA 0.253 4.574 4.320 0.002 0.000 0.216 132 A C 2.061 179.636 177.584 -0.016 0.000 1.170 132 A CA 0.817 52.864 52.037 0.017 0.000 0.645 132 A CB -0.274 18.768 19.000 0.070 0.000 0.816 132 A HN 0.343 nan 8.150 nan 0.000 0.447 133 L N -0.290 120.950 121.223 0.028 0.000 2.622 133 L HA 0.046 4.387 4.340 0.002 0.000 0.233 133 L C 1.584 178.440 176.870 -0.024 0.000 1.156 133 L CA 1.420 56.260 54.840 -0.000 0.000 0.866 133 L CB -0.555 41.547 42.059 0.071 0.000 0.980 133 L HN 0.506 nan 8.230 nan 0.000 0.448 134 E N -1.865 118.320 120.200 -0.026 0.000 2.207 134 E HA 0.101 4.452 4.350 0.002 0.000 0.197 134 E C 2.013 178.582 176.600 -0.051 0.000 0.914 134 E CA 0.525 56.905 56.400 -0.034 0.000 0.914 134 E CB -0.248 29.440 29.700 -0.021 0.000 0.893 134 E HN 0.388 nan 8.360 nan 0.000 0.479 135 G N 1.243 110.019 108.800 -0.040 0.000 2.532 135 G HA2 -0.283 3.678 3.960 0.002 0.000 0.222 135 G HA3 -0.283 3.678 3.960 0.002 0.000 0.222 135 G C 1.457 176.305 174.900 -0.086 0.000 1.102 135 G CA 0.780 45.855 45.100 -0.043 0.000 0.742 135 G HN 0.104 nan 8.290 nan 0.000 0.577 136 Q N -0.659 119.091 119.800 -0.083 0.000 2.204 136 Q HA 0.133 4.474 4.340 0.002 0.000 0.198 136 Q C 2.507 178.453 176.000 -0.091 0.000 0.946 136 Q CA 0.317 56.073 55.803 -0.078 0.000 0.859 136 Q CB -0.530 28.171 28.738 -0.062 0.000 0.946 136 Q HN 0.503 nan 8.270 nan 0.000 0.474 137 L N 1.434 122.607 121.223 -0.084 0.000 2.447 137 L HA -0.171 4.170 4.340 0.002 0.000 0.225 137 L C 2.018 178.819 176.870 -0.114 0.000 1.148 137 L CA 1.590 56.384 54.840 -0.077 0.000 0.808 137 L CB -0.091 41.934 42.059 -0.058 0.000 0.928 137 L HN 0.008 nan 8.230 nan 0.000 0.448 138 K N -0.417 119.872 120.400 -0.185 0.000 2.244 138 K HA -0.025 4.296 4.320 0.002 0.000 0.200 138 K C 1.826 178.215 176.600 -0.351 0.000 1.052 138 K CA 0.766 56.875 56.287 -0.297 0.000 0.980 138 K CB -0.084 32.142 32.500 -0.457 0.000 0.838 138 K HN 0.061 nan 8.250 nan 0.000 0.481 139 K N 0.450 120.662 120.400 -0.313 0.000 2.589 139 K HA -0.026 4.295 4.320 0.002 0.000 0.204 139 K C 0.499 177.065 176.600 -0.056 0.000 1.029 139 K CA 0.534 56.729 56.287 -0.153 0.000 1.177 139 K CB 0.186 32.702 32.500 0.026 0.000 0.902 139 K HN 0.117 nan 8.250 nan 0.000 0.501 140 K N -2.661 117.695 120.400 -0.073 0.000 2.726 140 K HA 0.090 4.411 4.320 0.002 0.000 0.189 140 K C 1.068 177.645 176.600 -0.039 0.000 1.691 140 K CA 0.280 56.545 56.287 -0.036 0.000 1.250 140 K CB 0.379 32.864 32.500 -0.026 0.000 1.705 140 K HN -0.139 nan 8.250 nan 0.000 0.606 141 T N -0.691 113.829 114.554 -0.058 0.000 2.990 141 T HA 0.249 4.600 4.350 0.002 0.000 0.249 141 T C 1.119 175.786 174.700 -0.055 0.000 1.039 141 T CA 0.650 62.722 62.100 -0.047 0.000 1.036 141 T CB 0.656 69.497 68.868 -0.044 0.000 0.994 141 T HN 0.514 nan 8.240 nan 0.000 0.489 142 G N 1.926 110.674 108.800 -0.087 0.000 2.304 142 G HA2 -0.289 3.672 3.960 0.002 0.000 0.252 142 G HA3 -0.289 3.672 3.960 0.002 0.000 0.252 142 G C 0.233 175.082 174.900 -0.086 0.000 1.014 142 G CA 0.662 45.709 45.100 -0.089 0.000 0.619 142 G HN 0.568 nan 8.290 nan 0.000 0.525 143 K N 0.456 120.814 120.400 -0.070 0.000 2.213 143 K HA 0.717 5.038 4.320 0.002 0.000 0.270 143 K C -0.322 176.240 176.600 -0.064 0.000 1.002 143 K CA -0.802 55.454 56.287 -0.053 0.000 0.868 143 K CB 0.749 33.231 32.500 -0.031 0.000 1.093 143 K HN 0.135 nan 8.250 nan 0.000 0.454 144 L N 7.149 128.339 121.223 -0.055 0.000 2.287 144 L HA 0.452 4.793 4.340 0.002 0.000 0.287 144 L C -1.218 175.639 176.870 -0.020 0.000 1.022 144 L CA -0.741 54.069 54.840 -0.050 0.000 0.814 144 L CB 0.675 42.704 42.059 -0.051 0.000 1.217 144 L HN 0.674 nan 8.230 nan 0.000 0.420 145 L N 3.699 124.911 121.223 -0.018 0.000 2.256 145 L HA 0.537 4.878 4.340 0.002 0.000 0.261 145 L C -0.370 176.497 176.870 -0.005 0.000 1.022 145 L CA -0.957 53.880 54.840 -0.005 0.000 0.828 145 L CB 1.755 43.812 42.059 -0.003 0.000 1.374 145 L HN 0.517 nan 8.230 nan 0.000 0.436 146 N N 1.897 120.597 118.700 0.001 0.000 2.485 146 N HA 0.424 5.165 4.740 0.002 0.000 0.243 146 N C -0.607 174.891 175.510 -0.020 0.000 0.987 146 N CA -0.489 52.557 53.050 -0.007 0.000 0.940 146 N CB 1.478 39.969 38.487 0.007 0.000 1.122 146 N HN 0.404 nan 8.380 nan 0.000 0.509 147 L N 0.740 121.937 121.223 -0.045 0.000 2.416 147 L HA 0.146 4.487 4.340 0.002 0.000 0.212 147 L C 1.192 178.003 176.870 -0.099 0.000 1.200 147 L CA -0.198 54.605 54.840 -0.061 0.000 0.841 147 L CB -0.040 41.973 42.059 -0.077 0.000 1.299 147 L HN 0.505 nan 8.230 nan 0.000 0.538 148 S N -0.775 114.844 115.700 -0.135 0.000 2.596 148 S HA 0.446 4.917 4.470 0.002 0.000 0.318 148 S C -2.143 172.269 174.600 -0.313 0.000 1.097 148 S CA -1.358 56.737 58.200 -0.175 0.000 1.080 148 S CB 1.716 64.867 63.200 -0.083 0.000 0.991 148 S HN 0.289 nan 8.310 nan 0.000 0.471 149 P HA -0.003 nan 4.420 nan 0.000 0.227 149 P C 1.371 178.415 177.300 -0.426 0.000 1.161 149 P CA 0.567 63.250 63.100 -0.695 0.000 0.788 149 P CB 0.185 30.988 31.700 -1.494 0.000 0.822 150 Q N 0.915 120.637 119.800 -0.130 0.000 2.020 150 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 150 Q C 2.113 178.045 176.000 -0.113 0.000 0.982 150 Q CA 2.097 57.948 55.803 0.080 0.000 0.838 150 Q CB -1.174 27.741 28.738 0.296 0.000 0.899 150 Q HN 0.123 nan 8.270 nan 0.000 0.423 151 N N -1.199 117.232 118.700 -0.448 0.000 2.103 151 N HA -0.247 4.494 4.740 0.002 0.000 0.200 151 N C 1.447 176.769 175.510 -0.314 0.000 1.016 151 N CA 2.276 54.891 53.050 -0.725 0.000 0.890 151 N CB -0.195 37.883 38.487 -0.681 0.000 1.075 151 N HN 0.233 nan 8.380 nan 0.000 0.506 152 L N 0.485 121.552 121.223 -0.260 0.000 2.012 152 L HA -0.129 4.212 4.340 0.002 0.000 0.210 152 L C 2.463 179.359 176.870 0.044 0.000 1.073 152 L CA 1.127 55.850 54.840 -0.195 0.000 0.748 152 L CB -1.799 40.187 42.059 -0.121 0.000 0.891 152 L HN 0.197 nan 8.230 nan 0.000 0.431 153 V N 1.458 121.389 119.914 0.028 0.000 2.218 153 V HA -0.320 3.801 4.120 0.002 0.000 0.251 153 V C 1.602 177.811 176.094 0.193 0.000 1.057 153 V CA 2.372 64.827 62.300 0.259 0.000 1.022 153 V CB -0.751 31.149 31.823 0.128 0.000 0.645 153 V HN 0.601 nan 8.190 nan 0.000 0.451 154 D N -2.361 118.099 120.400 0.100 0.000 2.561 154 D HA 0.109 4.750 4.640 0.002 0.000 0.232 154 D C 0.878 177.200 176.300 0.037 0.000 1.198 154 D CA 0.304 54.353 54.000 0.082 0.000 0.826 154 D CB 0.236 41.108 40.800 0.119 0.000 0.992 154 D HN 0.499 nan 8.370 nan 0.000 0.490 155 c N -0.775 117.776 118.600 -0.081 0.000 3.721 155 c HA 0.049 4.620 4.570 0.002 0.000 0.562 155 c C 1.036 174.877 174.090 -0.416 0.000 1.399 155 c CA -0.139 56.080 56.329 -0.183 0.000 2.478 155 c CB 0.351 42.743 42.510 -0.197 0.000 3.668 155 c HN 0.177 nan 8.230 nan 0.000 0.565 156 V N 3.513 123.108 119.914 -0.532 0.000 2.054 156 V HA 0.040 4.160 4.120 0.002 0.000 0.243 156 V C 1.362 177.311 176.094 -0.241 0.000 1.480 156 V CA 0.841 62.842 62.300 -0.498 0.000 1.440 156 V CB -0.984 30.610 31.823 -0.382 0.000 1.489 156 V HN 0.622 nan 8.190 nan 0.000 0.502 157 S N 2.305 117.915 115.700 -0.149 0.000 2.448 157 S HA -0.279 4.192 4.470 0.002 0.000 0.247 157 S C 1.571 176.109 174.600 -0.104 0.000 1.033 157 S CA 1.900 60.048 58.200 -0.086 0.000 1.003 157 S CB -0.261 62.921 63.200 -0.030 0.000 0.786 157 S HN 0.952 nan 8.310 nan 0.000 0.495 158 E N 0.879 121.004 120.200 -0.126 0.000 2.476 158 E HA 0.161 4.512 4.350 0.002 0.000 0.191 158 E C 0.005 176.472 176.600 -0.221 0.000 1.064 158 E CA 0.033 56.353 56.400 -0.133 0.000 0.866 158 E CB -0.314 29.330 29.700 -0.093 0.000 0.952 158 E HN 0.548 nan 8.360 nan 0.000 0.492 159 N N 0.792 119.308 118.700 -0.306 0.000 2.225 159 N HA 0.051 4.792 4.740 0.002 0.000 0.298 159 N C -0.825 174.466 175.510 -0.365 0.000 1.076 159 N CA -0.617 52.138 53.050 -0.491 0.000 0.792 159 N CB 1.669 39.566 38.487 -0.983 0.000 1.498 159 N HN -0.150 nan 8.380 nan 0.000 0.474 160 D N 1.832 122.040 120.400 -0.320 0.000 2.387 160 D HA 0.050 4.691 4.640 0.002 0.000 0.257 160 D C 1.435 177.697 176.300 -0.064 0.000 1.198 160 D CA 0.729 54.633 54.000 -0.159 0.000 0.945 160 D CB -0.624 40.105 40.800 -0.117 0.000 0.907 160 D HN 0.818 nan 8.370 nan 0.000 0.518 161 G N 0.357 109.124 108.800 -0.056 0.000 2.698 161 G HA2 -0.449 3.512 3.960 0.002 0.000 0.337 161 G HA3 -0.449 3.512 3.960 0.002 0.000 0.337 161 G C 1.589 176.711 174.900 0.371 0.000 1.286 161 G CA 0.497 45.746 45.100 0.249 0.000 1.000 161 G HN 0.439 nan 8.290 nan 0.000 0.547 162 c N 1.887 120.634 118.600 0.244 0.000 2.460 162 c HA 0.309 4.880 4.570 0.002 0.000 0.291 162 c C 2.667 176.865 174.090 0.179 0.000 1.493 162 c CA 1.407 57.868 56.329 0.221 0.000 1.748 162 c CB -1.637 40.949 42.510 0.125 0.000 1.656 162 c HN 1.024 nan 8.230 nan 0.000 0.576 163 G N -1.300 107.578 108.800 0.131 0.000 3.020 163 G HA2 0.503 4.464 3.960 0.002 0.000 0.217 163 G HA3 0.503 4.464 3.960 0.002 0.000 0.217 163 G C 0.496 175.423 174.900 0.045 0.000 1.144 163 G CA 0.868 46.010 45.100 0.070 0.000 0.760 163 G HN 0.835 nan 8.290 nan 0.000 0.548 164 G N -2.228 106.597 108.800 0.042 0.000 2.326 164 G HA2 0.562 4.523 3.960 0.002 0.000 0.413 164 G HA3 0.562 4.523 3.960 0.002 0.000 0.413 164 G C -0.407 174.194 174.900 -0.497 0.000 1.444 164 G CA -0.069 44.986 45.100 -0.076 0.000 1.002 164 G HN 1.566 nan 8.290 nan 0.000 0.649 165 G N -1.374 107.075 108.800 -0.586 0.000 2.328 165 G HA2 0.613 4.573 3.960 0.002 0.000 0.299 165 G HA3 0.613 4.573 3.960 0.002 0.000 0.299 165 G C -1.703 172.956 174.900 -0.402 0.000 1.435 165 G CA 0.002 44.589 45.100 -0.855 0.000 0.865 165 G HN 1.680 nan 8.290 nan 0.000 0.601 166 Y N -0.323 119.720 120.300 -0.428 0.000 2.596 166 Y HA 0.707 5.258 4.550 0.001 0.000 0.326 166 Y C 1.684 177.470 175.900 -0.189 0.000 1.167 166 Y CA -0.900 57.066 58.100 -0.223 0.000 1.246 166 Y CB 1.963 40.294 38.460 -0.215 0.000 1.347 166 Y HN 0.495 nan 8.280 nan 0.000 0.515 167 M N -0.091 118.939 119.600 -0.950 0.000 2.276 167 M HA -0.058 4.423 4.480 0.002 0.000 0.262 167 M C 1.972 177.726 176.300 -0.910 0.000 1.098 167 M CA 1.770 56.545 55.300 -0.875 0.000 1.167 167 M CB -0.475 31.512 32.600 -1.022 0.000 1.337 167 M HN 0.807 nan 8.290 nan 0.000 0.446 168 T N -1.278 112.891 114.554 -0.642 0.000 3.026 168 T HA -0.129 4.222 4.350 0.002 0.000 0.271 168 T C 1.466 175.921 174.700 -0.409 0.000 1.149 168 T CA 1.378 63.059 62.100 -0.698 0.000 1.088 168 T CB -0.597 67.956 68.868 -0.526 0.000 0.857 168 T HN 0.285 nan 8.240 nan 0.000 0.551 169 N N 0.821 119.387 118.700 -0.224 0.000 2.409 169 N HA 0.292 5.033 4.740 0.002 0.000 0.174 169 N C 2.105 177.588 175.510 -0.045 0.000 1.037 169 N CA 0.936 53.930 53.050 -0.095 0.000 0.898 169 N CB -0.109 38.315 38.487 -0.104 0.000 1.010 169 N HN 0.596 nan 8.380 nan 0.000 0.445 170 A N 0.858 123.596 122.820 -0.137 0.000 1.855 170 A HA 0.012 4.333 4.320 0.002 0.000 0.213 170 A C 1.715 179.376 177.584 0.129 0.000 1.195 170 A CA 0.719 52.763 52.037 0.012 0.000 0.610 170 A CB -0.736 18.220 19.000 -0.073 0.000 0.837 170 A HN 0.051 nan 8.150 nan 0.000 0.444 171 F N 0.496 120.449 119.950 0.005 0.000 2.091 171 F HA -0.236 4.292 4.527 0.001 0.000 0.299 171 F C 2.604 178.459 175.800 0.091 0.000 1.103 171 F CA 1.361 59.376 58.000 0.025 0.000 1.228 171 F CB -1.250 37.739 39.000 -0.018 0.000 0.984 171 F HN 0.346 nan 8.300 nan 0.000 0.477 172 Q N -1.029 118.950 119.800 0.299 0.000 2.061 172 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 172 Q C 2.268 178.373 176.000 0.175 0.000 0.984 172 Q CA 2.051 58.005 55.803 0.253 0.000 0.846 172 Q CB -0.536 28.335 28.738 0.220 0.000 0.902 172 Q HN 0.542 nan 8.270 nan 0.000 0.421 173 Y N 0.442 120.772 120.300 0.050 0.000 2.084 173 Y HA -0.247 4.304 4.550 0.002 0.000 0.279 173 Y C 2.141 178.034 175.900 -0.011 0.000 1.119 173 Y CA 1.683 59.788 58.100 0.008 0.000 1.101 173 Y CB -0.758 37.694 38.460 -0.013 0.000 0.989 173 Y HN -0.122 nan 8.280 nan 0.000 0.484 174 V N 1.844 121.705 119.914 -0.088 0.000 2.311 174 V HA -0.445 3.676 4.120 0.002 0.000 0.259 174 V C 2.522 178.462 176.094 -0.256 0.000 1.086 174 V CA 2.456 64.609 62.300 -0.245 0.000 1.078 174 V CB -0.999 30.831 31.823 0.012 0.000 0.668 174 V HN 0.655 nan 8.190 nan 0.000 0.452 175 Q N 0.224 119.961 119.800 -0.105 0.000 1.916 175 Q HA -0.215 4.126 4.340 0.002 0.000 0.203 175 Q C 2.379 178.309 176.000 -0.116 0.000 0.983 175 Q CA 1.673 57.435 55.803 -0.068 0.000 0.846 175 Q CB -0.254 28.495 28.738 0.018 0.000 0.909 175 Q HN 0.569 nan 8.270 nan 0.000 0.427 176 K N 0.698 121.045 120.400 -0.089 0.000 2.242 176 K HA -0.224 4.096 4.320 0.002 0.000 0.206 176 K C 1.649 178.162 176.600 -0.145 0.000 1.045 176 K CA 1.756 57.994 56.287 -0.081 0.000 0.930 176 K CB -0.425 32.061 32.500 -0.025 0.000 0.726 176 K HN 0.496 nan 8.250 nan 0.000 0.462 177 N N -0.041 118.466 118.700 -0.322 0.000 2.353 177 N HA -0.073 4.668 4.740 0.002 0.000 0.185 177 N C 0.250 175.651 175.510 -0.181 0.000 1.098 177 N CA 0.049 52.898 53.050 -0.335 0.000 0.872 177 N CB 0.375 38.393 38.487 -0.782 0.000 0.970 177 N HN -0.124 nan 8.380 nan 0.000 0.467 178 R N -1.141 119.266 120.500 -0.155 0.000 3.822 178 R HA -0.069 4.272 4.340 0.002 0.000 0.366 178 R C -0.460 175.815 176.300 -0.043 0.000 1.137 178 R CA 0.813 56.876 56.100 -0.061 0.000 0.933 178 R CB -1.826 28.475 30.300 0.002 0.000 1.522 178 R HN 0.619 nan 8.270 nan 0.000 0.519 179 G N -0.880 107.834 108.800 -0.143 0.000 2.307 179 G HA2 0.276 4.237 3.960 0.002 0.000 0.348 179 G HA3 0.276 4.237 3.960 0.002 0.000 0.348 179 G C -1.356 173.385 174.900 -0.265 0.000 1.603 179 G CA -0.501 44.538 45.100 -0.101 0.000 0.961 179 G HN 0.289 nan 8.290 nan 0.000 0.686 180 I N 0.992 121.473 120.570 -0.148 0.000 2.441 180 I HA 0.530 4.701 4.170 0.002 0.000 0.295 180 I C 0.097 176.197 176.117 -0.028 0.000 0.994 180 I CA -0.821 60.376 61.300 -0.172 0.000 1.144 180 I CB 1.326 39.268 38.000 -0.097 0.000 1.314 180 I HN 0.574 nan 8.210 nan 0.000 0.445 181 D N 3.601 124.004 120.400 0.004 0.000 2.274 181 D HA 0.196 4.837 4.640 0.002 0.000 0.256 181 D C -0.459 175.874 176.300 0.055 0.000 1.274 181 D CA 0.435 54.528 54.000 0.155 0.000 0.998 181 D CB 0.619 41.553 40.800 0.223 0.000 1.139 181 D HN 0.531 nan 8.370 nan 0.000 0.540 182 S N -0.844 114.911 115.700 0.093 0.000 2.557 182 S HA 0.287 4.757 4.470 0.002 0.000 0.291 182 S C 0.605 175.256 174.600 0.085 0.000 1.116 182 S CA -0.666 57.567 58.200 0.056 0.000 0.992 182 S CB 1.847 65.079 63.200 0.053 0.000 1.028 182 S HN 0.303 nan 8.310 nan 0.000 0.484 183 E N 2.492 122.721 120.200 0.048 0.000 2.253 183 E HA -0.239 4.112 4.350 0.002 0.000 0.202 183 E C 0.922 177.579 176.600 0.095 0.000 1.014 183 E CA 2.405 58.850 56.400 0.076 0.000 0.823 183 E CB -0.301 29.419 29.700 0.034 0.000 0.736 183 E HN 0.794 nan 8.360 nan 0.000 0.478 184 D N -1.090 119.354 120.400 0.074 0.000 2.312 184 D HA -0.064 4.577 4.640 0.002 0.000 0.211 184 D C 0.998 177.342 176.300 0.073 0.000 0.964 184 D CA 1.164 55.203 54.000 0.064 0.000 0.877 184 D CB 0.273 41.101 40.800 0.047 0.000 0.924 184 D HN 0.360 nan 8.370 nan 0.000 0.515 185 A N -0.543 122.342 122.820 0.108 0.000 2.600 185 A HA 0.109 4.430 4.320 0.002 0.000 0.252 185 A C -0.256 177.440 177.584 0.187 0.000 1.200 185 A CA -0.301 51.804 52.037 0.113 0.000 0.981 185 A CB 0.577 19.636 19.000 0.099 0.000 1.207 185 A HN 0.143 nan 8.150 nan 0.000 0.577 186 Y N 1.310 121.639 120.300 0.049 0.000 2.475 186 Y HA 0.431 4.982 4.550 0.002 0.000 0.343 186 Y C -3.032 172.898 175.900 0.050 0.000 1.068 186 Y CA -2.953 55.179 58.100 0.054 0.000 1.307 186 Y CB 1.839 40.347 38.460 0.079 0.000 1.097 186 Y HN 0.037 nan 8.280 nan 0.000 0.530 187 P HA 0.031 nan 4.420 nan 0.000 0.271 187 P C -0.838 176.581 177.300 0.199 0.000 1.220 187 P CA 0.224 63.418 63.100 0.158 0.000 0.768 187 P CB 0.427 32.177 31.700 0.083 0.000 0.848 188 Y N 3.623 123.974 120.300 0.085 0.000 2.511 188 Y HA 0.077 4.628 4.550 0.001 0.000 0.332 188 Y C 1.011 176.960 175.900 0.082 0.000 1.177 188 Y CA 0.484 58.632 58.100 0.080 0.000 1.422 188 Y CB 0.517 39.025 38.460 0.080 0.000 1.271 188 Y HN 0.147 nan 8.280 nan 0.000 0.550 189 V N 3.464 123.097 119.914 -0.468 0.000 3.359 189 V HA 0.230 4.351 4.120 0.002 0.000 0.245 189 V C 1.257 177.017 176.094 -0.557 0.000 1.247 189 V CA 0.457 62.554 62.300 -0.338 0.000 1.145 189 V CB 0.086 31.791 31.823 -0.195 0.000 0.906 189 V HN 1.193 nan 8.190 nan 0.000 0.464 190 G N 1.725 109.840 108.800 -1.142 0.000 2.142 190 G HA2 -0.212 3.749 3.960 0.002 0.000 0.225 190 G HA3 -0.212 3.749 3.960 0.002 0.000 0.225 190 G C -0.047 174.704 174.900 -0.250 0.000 1.015 190 G CA 0.513 45.168 45.100 -0.741 0.000 0.716 190 G HN 0.798 nan 8.290 nan 0.000 0.508 191 Q N -1.507 118.162 119.800 -0.219 0.000 2.565 191 Q HA 0.773 5.114 4.340 0.002 0.000 0.294 191 Q C -1.003 174.963 176.000 -0.056 0.000 1.005 191 Q CA -1.138 54.613 55.803 -0.087 0.000 0.771 191 Q CB 1.573 30.268 28.738 -0.073 0.000 1.486 191 Q HN 0.203 nan 8.270 nan 0.000 0.422 192 E N 0.202 120.395 120.200 -0.012 0.000 2.166 192 E HA 0.319 4.670 4.350 0.002 0.000 0.275 192 E C -1.054 175.554 176.600 0.012 0.000 0.941 192 E CA -0.131 56.280 56.400 0.019 0.000 0.784 192 E CB 1.539 31.260 29.700 0.035 0.000 1.115 192 E HN 0.567 nan 8.360 nan 0.000 0.399 193 E N 1.052 121.269 120.200 0.027 0.000 2.524 193 E HA 0.416 4.767 4.350 0.002 0.000 0.219 193 E C -1.096 175.529 176.600 0.042 0.000 0.776 193 E CA -0.853 55.560 56.400 0.023 0.000 0.944 193 E CB 1.706 31.415 29.700 0.016 0.000 1.719 193 E HN 0.230 nan 8.360 nan 0.000 0.384 194 S N 0.047 115.772 115.700 0.043 0.000 2.475 194 S HA 0.173 4.644 4.470 0.002 0.000 0.298 194 S C -0.630 174.031 174.600 0.103 0.000 1.119 194 S CA -0.605 57.629 58.200 0.057 0.000 1.085 194 S CB 0.895 64.117 63.200 0.036 0.000 1.028 194 S HN 0.585 nan 8.310 nan 0.000 0.489 195 c N 7.742 126.419 118.600 0.128 0.000 2.583 195 c HA 0.131 4.702 4.570 0.002 0.000 0.399 195 c C 1.196 175.426 174.090 0.233 0.000 1.437 195 c CA -0.028 56.426 56.329 0.210 0.000 1.423 195 c CB -2.187 40.428 42.510 0.174 0.000 2.366 195 c HN 0.795 nan 8.230 nan 0.000 0.624 196 M N 6.158 125.940 119.600 0.304 0.000 2.959 196 M HA 0.212 4.693 4.480 0.002 0.000 0.337 196 M C -0.172 176.356 176.300 0.380 0.000 1.220 196 M CA -0.656 54.751 55.300 0.179 0.000 0.893 196 M CB -0.352 32.213 32.600 -0.059 0.000 1.322 196 M HN 0.629 nan 8.290 nan 0.000 0.519 197 Y N 2.751 123.307 120.300 0.428 0.000 2.811 197 Y HA 0.108 4.659 4.550 0.002 0.000 0.334 197 Y C -0.491 175.552 175.900 0.238 0.000 1.247 197 Y CA 0.496 58.846 58.100 0.417 0.000 1.526 197 Y CB 0.351 38.949 38.460 0.229 0.000 1.284 197 Y HN 0.490 nan 8.280 nan 0.000 0.586 198 N N 7.916 126.470 118.700 -0.243 0.000 2.626 198 N HA 0.361 5.102 4.740 0.002 0.000 0.249 198 N C -2.385 172.730 175.510 -0.657 0.000 1.021 198 N CA -2.561 50.261 53.050 -0.380 0.000 0.886 198 N CB 1.577 40.013 38.487 -0.085 0.000 1.149 198 N HN 0.274 nan 8.380 nan 0.000 0.517 199 P HA -0.151 nan 4.420 nan 0.000 0.217 199 P C 0.864 178.059 177.300 -0.175 0.000 1.148 199 P CA 1.518 64.326 63.100 -0.487 0.000 0.834 199 P CB -0.039 31.495 31.700 -0.277 0.000 0.783 200 T N -4.100 110.365 114.554 -0.148 0.000 3.427 200 T HA 0.124 4.475 4.350 0.002 0.000 0.256 200 T C 1.176 175.858 174.700 -0.030 0.000 1.172 200 T CA 0.728 62.788 62.100 -0.066 0.000 1.018 200 T CB -1.284 67.550 68.868 -0.057 0.000 0.981 200 T HN 0.180 nan 8.240 nan 0.000 0.555 201 G N 0.068 108.858 108.800 -0.017 0.000 4.658 201 G HA2 0.226 4.187 3.960 0.002 0.000 0.279 201 G HA3 0.226 4.187 3.960 0.002 0.000 0.279 201 G C -0.107 174.852 174.900 0.098 0.000 0.997 201 G CA -0.752 44.376 45.100 0.046 0.000 0.765 201 G HN 0.428 nan 8.290 nan 0.000 0.442 202 K N 0.741 121.199 120.400 0.097 0.000 2.511 202 K HA 0.335 4.656 4.320 0.002 0.000 0.280 202 K C 1.101 177.748 176.600 0.077 0.000 1.008 202 K CA 0.563 56.927 56.287 0.129 0.000 1.050 202 K CB 1.059 33.620 32.500 0.101 0.000 0.889 202 K HN 0.198 nan 8.250 nan 0.000 0.484 203 A N 3.007 125.867 122.820 0.066 0.000 2.026 203 A HA 0.393 4.714 4.320 0.002 0.000 0.198 203 A C 0.166 177.758 177.584 0.013 0.000 1.390 203 A CA 0.773 52.830 52.037 0.033 0.000 0.915 203 A CB 0.476 19.493 19.000 0.028 0.000 0.974 203 A HN 0.696 nan 8.150 nan 0.000 0.477 204 A N -0.869 121.956 122.820 0.008 0.000 2.533 204 A HA 0.788 5.109 4.320 0.002 0.000 0.293 204 A C -0.871 176.707 177.584 -0.011 0.000 1.228 204 A CA -0.542 51.491 52.037 -0.007 0.000 0.689 204 A CB 1.092 20.081 19.000 -0.018 0.000 1.303 204 A HN 0.119 nan 8.150 nan 0.000 0.444 205 K N -1.426 118.963 120.400 -0.018 0.000 2.499 205 K HA 0.654 4.975 4.320 0.002 0.000 0.277 205 K C -1.833 174.753 176.600 -0.023 0.000 1.025 205 K CA -0.446 55.828 56.287 -0.023 0.000 0.900 205 K CB 2.281 34.772 32.500 -0.015 0.000 1.494 205 K HN 0.837 nan 8.250 nan 0.000 0.442 206 C N 0.303 119.590 119.300 -0.022 0.000 2.994 206 C HA 0.559 5.020 4.460 0.002 0.000 0.305 206 C C -0.453 174.532 174.990 -0.009 0.000 1.251 206 C CA -0.460 58.551 59.018 -0.012 0.000 1.478 206 C CB 1.108 28.859 27.740 0.018 0.000 1.922 206 C HN 0.972 nan 8.230 nan 0.000 0.472 207 R N 2.606 123.100 120.500 -0.009 0.000 2.549 207 R HA 0.491 4.832 4.340 0.002 0.000 0.399 207 R C 0.416 176.704 176.300 -0.020 0.000 0.964 207 R CA 0.395 56.488 56.100 -0.011 0.000 1.173 207 R CB 0.777 31.069 30.300 -0.012 0.000 1.535 207 R HN 1.138 nan 8.270 nan 0.000 0.551 208 G N 1.102 109.898 108.800 -0.007 0.000 2.369 208 G HA2 0.071 4.032 3.960 0.002 0.000 0.295 208 G HA3 0.071 4.032 3.960 0.002 0.000 0.295 208 G C -1.725 173.161 174.900 -0.023 0.000 1.298 208 G CA -0.763 44.312 45.100 -0.042 0.000 0.940 208 G HN 0.146 nan 8.290 nan 0.000 0.536 209 Y N -1.810 118.408 120.300 -0.135 0.000 2.829 209 Y HA 0.945 5.496 4.550 0.001 0.000 0.322 209 Y C -0.522 175.154 175.900 -0.373 0.000 1.357 209 Y CA -1.650 56.279 58.100 -0.284 0.000 1.081 209 Y CB 1.304 39.731 38.460 -0.055 0.000 1.339 209 Y HN 0.665 nan 8.280 nan 0.000 0.469 210 R N 1.138 121.409 120.500 -0.381 0.000 2.548 210 R HA 0.270 4.611 4.340 0.002 0.000 0.280 210 R C -1.665 174.449 176.300 -0.309 0.000 1.061 210 R CA -0.744 55.048 56.100 -0.512 0.000 0.915 210 R CB 2.426 32.190 30.300 -0.895 0.000 1.210 210 R HN 0.880 nan 8.270 nan 0.000 0.442 211 E N 3.220 123.352 120.200 -0.115 0.000 2.167 211 E HA 0.226 4.577 4.350 0.002 0.000 0.284 211 E C 0.075 176.565 176.600 -0.183 0.000 1.016 211 E CA -0.757 55.594 56.400 -0.081 0.000 0.817 211 E CB 1.614 31.280 29.700 -0.057 0.000 1.080 211 E HN 0.283 nan 8.360 nan 0.000 0.397 212 I N 5.190 125.690 120.570 -0.117 0.000 2.588 212 I HA 0.023 4.194 4.170 0.002 0.000 0.283 212 I C -1.976 174.042 176.117 -0.165 0.000 1.119 212 I CA -1.592 59.621 61.300 -0.146 0.000 1.419 212 I CB -0.169 37.817 38.000 -0.023 0.000 1.394 212 I HN 0.260 nan 8.210 nan 0.000 0.562 213 P HA -0.142 nan 4.420 nan 0.000 0.269 213 P C -0.542 176.798 177.300 0.066 0.000 1.185 213 P CA 0.037 63.116 63.100 -0.034 0.000 0.769 213 P CB 0.302 32.037 31.700 0.058 0.000 0.809 214 E N 1.120 121.407 120.200 0.145 0.000 2.129 214 E HA 0.345 4.696 4.350 0.002 0.000 0.283 214 E C 1.137 177.795 176.600 0.096 0.000 1.080 214 E CA 0.397 56.873 56.400 0.127 0.000 0.867 214 E CB -0.829 28.962 29.700 0.151 0.000 1.056 214 E HN 0.681 nan 8.360 nan 0.000 0.404 215 G N 4.903 113.747 108.800 0.075 0.000 2.358 215 G HA2 -0.300 3.661 3.960 0.002 0.000 0.224 215 G HA3 -0.300 3.661 3.960 0.002 0.000 0.224 215 G C 0.385 175.327 174.900 0.071 0.000 1.073 215 G CA -0.087 45.054 45.100 0.069 0.000 0.635 215 G HN 0.606 nan 8.290 nan 0.000 0.509 216 N N 1.948 120.692 118.700 0.073 0.000 2.360 216 N HA 0.076 4.817 4.740 0.002 0.000 0.292 216 N C 1.273 176.832 175.510 0.083 0.000 1.330 216 N CA 0.976 54.070 53.050 0.073 0.000 1.009 216 N CB 0.606 39.135 38.487 0.070 0.000 1.419 216 N HN 0.760 nan 8.380 nan 0.000 0.487 217 E N 2.191 122.457 120.200 0.110 0.000 2.204 217 E HA -0.154 4.197 4.350 0.002 0.000 0.194 217 E C 1.054 177.769 176.600 0.193 0.000 0.989 217 E CA 1.101 57.619 56.400 0.195 0.000 0.824 217 E CB 0.360 30.202 29.700 0.237 0.000 0.756 217 E HN 0.372 nan 8.360 nan 0.000 0.477 218 K N -0.048 120.407 120.400 0.091 0.000 2.057 218 K HA -0.065 4.256 4.320 0.002 0.000 0.206 218 K C 1.962 178.586 176.600 0.041 0.000 1.050 218 K CA 1.184 57.492 56.287 0.035 0.000 0.935 218 K CB -0.084 32.426 32.500 0.016 0.000 0.715 218 K HN 0.105 nan 8.250 nan 0.000 0.439 219 A N 0.796 123.645 122.820 0.049 0.000 1.969 219 A HA -0.113 4.207 4.320 0.002 0.000 0.218 219 A C 2.031 179.642 177.584 0.045 0.000 1.169 219 A CA 1.020 53.070 52.037 0.022 0.000 0.635 219 A CB -0.449 18.553 19.000 0.004 0.000 0.810 219 A HN 0.213 nan 8.150 nan 0.000 0.445 220 L N 0.242 121.525 121.223 0.100 0.000 2.056 220 L HA -0.120 4.221 4.340 0.002 0.000 0.207 220 L C 2.296 179.364 176.870 0.330 0.000 1.078 220 L CA 2.572 57.487 54.840 0.125 0.000 0.749 220 L CB -0.626 41.448 42.059 0.024 0.000 0.901 220 L HN 0.493 nan 8.230 nan 0.000 0.433 221 K N -0.805 119.827 120.400 0.388 0.000 2.057 221 K HA -0.235 4.086 4.320 0.002 0.000 0.207 221 K C 2.383 179.034 176.600 0.085 0.000 1.049 221 K CA 1.633 57.993 56.287 0.122 0.000 0.931 221 K CB -0.094 32.203 32.500 -0.337 0.000 0.714 221 K HN 0.210 nan 8.250 nan 0.000 0.440 222 R N -0.159 120.360 120.500 0.033 0.000 2.090 222 R HA 0.024 4.365 4.340 0.002 0.000 0.228 222 R C 2.262 178.547 176.300 -0.025 0.000 1.110 222 R CA 1.159 57.259 56.100 0.000 0.000 0.973 222 R CB -0.219 30.042 30.300 -0.066 0.000 0.869 222 R HN 0.312 nan 8.270 nan 0.000 0.440 223 A N 0.110 122.907 122.820 -0.039 0.000 1.908 223 A HA -0.148 4.173 4.320 0.002 0.000 0.218 223 A C 2.188 179.687 177.584 -0.142 0.000 1.181 223 A CA 1.737 53.692 52.037 -0.137 0.000 0.627 223 A CB -0.628 18.327 19.000 -0.075 0.000 0.818 223 A HN 0.172 nan 8.150 nan 0.000 0.445 224 V N -0.372 119.572 119.914 0.050 0.000 2.343 224 V HA -0.206 3.914 4.120 0.002 0.000 0.247 224 V C 2.960 179.185 176.094 0.219 0.000 1.051 224 V CA 1.910 64.293 62.300 0.138 0.000 1.036 224 V CB -1.176 30.881 31.823 0.390 0.000 0.654 224 V HN 0.612 nan 8.190 nan 0.000 0.451 225 A N -0.317 122.648 122.820 0.240 0.000 2.016 225 A HA -0.111 4.210 4.320 0.002 0.000 0.217 225 A C 2.297 179.952 177.584 0.119 0.000 1.162 225 A CA 1.523 53.679 52.037 0.199 0.000 0.662 225 A CB -0.320 18.808 19.000 0.214 0.000 0.812 225 A HN 0.416 nan 8.150 nan 0.000 0.450 226 R N -1.312 119.201 120.500 0.021 0.000 2.206 226 R HA 0.171 4.512 4.340 0.002 0.000 0.198 226 R C 1.343 177.601 176.300 -0.069 0.000 0.986 226 R CA 1.434 57.524 56.100 -0.016 0.000 1.029 226 R CB 0.049 30.253 30.300 -0.161 0.000 0.966 226 R HN 0.279 nan 8.270 nan 0.000 0.487 227 V N -1.660 118.128 119.914 -0.209 0.000 3.151 227 V HA 0.492 4.613 4.120 0.002 0.000 0.241 227 V C 0.977 176.868 176.094 -0.338 0.000 1.173 227 V CA 0.669 62.761 62.300 -0.347 0.000 1.154 227 V CB 0.455 31.767 31.823 -0.852 0.000 0.898 227 V HN 0.502 nan 8.190 nan 0.000 0.473 228 G N 0.376 108.950 108.800 -0.375 0.000 2.384 228 G HA2 -0.048 3.913 3.960 0.002 0.000 0.204 228 G HA3 -0.048 3.913 3.960 0.002 0.000 0.204 228 G C -3.059 171.542 174.900 -0.498 0.000 1.237 228 G CA -0.673 43.974 45.100 -0.754 0.000 1.060 228 G HN 0.154 nan 8.290 nan 0.000 0.514 229 P HA 0.327 nan 4.420 nan 0.000 0.261 229 P C -0.225 177.010 177.300 -0.109 0.000 1.165 229 P CA 0.145 63.143 63.100 -0.169 0.000 0.759 229 P CB 0.739 32.377 31.700 -0.103 0.000 0.772 230 V N 4.201 124.092 119.914 -0.038 0.000 2.483 230 V HA 0.153 4.274 4.120 0.002 0.000 0.297 230 V C 0.112 176.214 176.094 0.013 0.000 1.027 230 V CA -0.434 61.871 62.300 0.008 0.000 0.855 230 V CB 1.927 33.747 31.823 -0.005 0.000 0.995 230 V HN 0.396 nan 8.190 nan 0.000 0.424 231 S N 4.487 120.231 115.700 0.073 0.000 2.481 231 S HA 0.344 4.814 4.470 0.002 0.000 0.282 231 S C -0.011 174.552 174.600 -0.063 0.000 1.243 231 S CA -0.286 57.920 58.200 0.011 0.000 1.078 231 S CB 0.466 63.720 63.200 0.090 0.000 0.916 231 S HN 0.768 nan 8.310 nan 0.000 0.495 232 V N 0.674 120.511 119.914 -0.130 0.000 3.046 232 V HA 1.031 5.152 4.120 0.002 0.000 0.316 232 V C -0.118 175.870 176.094 -0.177 0.000 1.104 232 V CA -1.361 60.845 62.300 -0.156 0.000 1.006 232 V CB 1.585 33.282 31.823 -0.211 0.000 1.058 232 V HN 0.785 nan 8.190 nan 0.000 0.440 233 A N 2.776 125.514 122.820 -0.137 0.000 2.355 233 A HA 1.021 5.342 4.320 0.002 0.000 0.324 233 A C -0.549 176.976 177.584 -0.099 0.000 1.117 233 A CA -0.579 51.389 52.037 -0.116 0.000 0.785 233 A CB 1.167 20.144 19.000 -0.038 0.000 1.254 233 A HN 1.782 nan 8.150 nan 0.000 0.453 234 I N -2.069 118.439 120.570 -0.102 0.000 3.279 234 I HA 0.564 4.735 4.170 0.002 0.000 0.315 234 I C -1.212 174.841 176.117 -0.107 0.000 1.225 234 I CA -0.855 60.388 61.300 -0.095 0.000 0.947 234 I CB 2.084 40.013 38.000 -0.118 0.000 1.293 234 I HN 0.371 nan 8.210 nan 0.000 0.468 235 D N 2.355 122.686 120.400 -0.115 0.000 2.467 235 D HA 0.567 5.208 4.640 0.002 0.000 0.220 235 D C -0.121 176.002 176.300 -0.295 0.000 1.103 235 D CA -0.273 53.651 54.000 -0.127 0.000 0.886 235 D CB 1.407 42.183 40.800 -0.039 0.000 1.025 235 D HN 0.792 nan 8.370 nan 0.000 0.514 236 A N 2.829 125.379 122.820 -0.450 0.000 2.842 236 A HA 0.218 4.539 4.320 0.002 0.000 0.298 236 A C 0.844 178.208 177.584 -0.366 0.000 1.293 236 A CA -0.403 51.105 52.037 -0.882 0.000 0.959 236 A CB -0.268 17.960 19.000 -1.286 0.000 1.119 236 A HN 0.365 nan 8.150 nan 0.000 0.564 237 S N -0.229 115.371 115.700 -0.167 0.000 2.506 237 S HA 0.566 5.037 4.470 0.002 0.000 0.245 237 S C -0.137 174.471 174.600 0.012 0.000 1.088 237 S CA -0.405 57.760 58.200 -0.058 0.000 1.099 237 S CB -0.630 62.542 63.200 -0.046 0.000 0.805 237 S HN 0.341 nan 8.310 nan 0.000 0.461 238 L N 0.835 122.111 121.223 0.087 0.000 2.346 238 L HA 0.455 4.796 4.340 0.002 0.000 0.274 238 L C 1.253 178.254 176.870 0.218 0.000 1.007 238 L CA -0.925 54.012 54.840 0.162 0.000 0.818 238 L CB 1.774 43.985 42.059 0.254 0.000 1.284 238 L HN 0.153 nan 8.230 nan 0.000 0.424 239 T N -1.894 112.743 114.554 0.138 0.000 2.833 239 T HA -0.155 4.196 4.350 0.002 0.000 0.269 239 T C 1.779 176.719 174.700 0.399 0.000 1.054 239 T CA 1.694 63.883 62.100 0.148 0.000 1.135 239 T CB -0.170 68.636 68.868 -0.104 0.000 0.869 239 T HN 0.738 nan 8.240 nan 0.000 0.466 240 S N 1.589 117.563 115.700 0.457 0.000 2.382 240 S HA -0.065 4.406 4.470 0.002 0.000 0.228 240 S C 1.685 176.715 174.600 0.716 0.000 1.027 240 S CA 0.690 59.200 58.200 0.517 0.000 0.991 240 S CB -0.793 62.668 63.200 0.435 0.000 0.823 240 S HN 0.472 nan 8.310 nan 0.000 0.469 241 F N 2.492 122.791 119.950 0.582 0.000 2.113 241 F HA -0.080 4.448 4.527 0.001 0.000 0.297 241 F C 2.805 178.948 175.800 0.571 0.000 1.103 241 F CA 1.764 60.015 58.000 0.418 0.000 1.248 241 F CB -0.567 38.544 39.000 0.184 0.000 0.999 241 F HN 0.197 nan 8.300 nan 0.000 0.475 242 Q N -0.905 119.281 119.800 0.642 0.000 2.234 242 Q HA -0.217 4.124 4.340 0.002 0.000 0.206 242 Q C 0.679 176.775 176.000 0.160 0.000 0.980 242 Q CA 1.567 57.593 55.803 0.372 0.000 0.869 242 Q CB -0.260 28.363 28.738 -0.192 0.000 0.912 242 Q HN 0.438 nan 8.270 nan 0.000 0.436 243 F N -0.441 119.744 119.950 0.392 0.000 2.735 243 F HA 0.216 4.743 4.527 0.001 0.000 0.304 243 F C -0.156 175.643 175.800 -0.001 0.000 1.119 243 F CA -1.197 56.910 58.000 0.177 0.000 1.280 243 F CB -0.240 38.850 39.000 0.151 0.000 0.994 243 F HN 0.047 nan 8.300 nan 0.000 0.520 244 Y N 0.038 120.293 120.300 -0.075 0.000 2.652 244 Y HA 0.192 4.743 4.550 0.001 0.000 0.344 244 Y C 1.354 177.028 175.900 -0.377 0.000 1.254 244 Y CA 0.783 58.746 58.100 -0.228 0.000 1.480 244 Y CB 0.979 39.135 38.460 -0.506 0.000 1.345 244 Y HN 0.052 nan 8.280 nan 0.000 0.617 245 S N 1.848 116.728 115.700 -1.367 0.000 3.552 245 S HA 0.390 4.860 4.470 0.002 0.000 0.251 245 S C -0.840 173.147 174.600 -1.021 0.000 1.119 245 S CA -0.118 57.527 58.200 -0.925 0.000 0.830 245 S CB 0.189 63.135 63.200 -0.422 0.000 0.946 245 S HN 0.658 nan 8.310 nan 0.000 0.470 246 K N -0.312 119.500 120.400 -0.980 0.000 2.579 246 K HA 0.569 4.890 4.320 0.002 0.000 0.284 246 K C -0.773 175.840 176.600 0.022 0.000 0.990 246 K CA -0.257 55.820 56.287 -0.349 0.000 0.880 246 K CB 1.779 34.193 32.500 -0.143 0.000 1.488 246 K HN 0.543 nan 8.250 nan 0.000 0.425 247 G N -0.113 108.822 108.800 0.224 0.000 2.758 247 G HA2 -0.165 3.796 3.960 0.002 0.000 0.686 247 G HA3 -0.165 3.796 3.960 0.002 0.000 0.686 247 G C -0.662 174.500 174.900 0.436 0.000 1.389 247 G CA -0.757 44.523 45.100 0.299 0.000 0.845 247 G HN 0.369 nan 8.290 nan 0.000 0.572 248 V N 1.134 121.246 119.914 0.330 0.000 2.673 248 V HA 0.300 4.420 4.120 0.002 0.000 0.303 248 V C 0.551 176.834 176.094 0.315 0.000 1.046 248 V CA 0.471 62.944 62.300 0.289 0.000 1.126 248 V CB 0.965 32.940 31.823 0.252 0.000 0.934 248 V HN 0.913 nan 8.190 nan 0.000 0.487 249 Y N 5.900 126.190 120.300 -0.017 0.000 2.335 249 Y HA 0.572 5.123 4.550 0.002 0.000 0.339 249 Y C -0.839 174.996 175.900 -0.109 0.000 0.987 249 Y CA -0.960 56.918 58.100 -0.370 0.000 1.140 249 Y CB 0.991 39.165 38.460 -0.477 0.000 1.173 249 Y HN 0.634 nan 8.280 nan 0.000 0.486 250 Y N 6.484 126.306 120.300 -0.797 0.000 2.287 250 Y HA 0.298 4.849 4.550 0.001 0.000 0.321 250 Y C -2.073 173.718 175.900 -0.181 0.000 1.173 250 Y CA -1.268 56.674 58.100 -0.262 0.000 1.124 250 Y CB 0.882 39.375 38.460 0.054 0.000 1.201 250 Y HN 0.668 nan 8.280 nan 0.000 0.421 251 D N 5.088 125.141 120.400 -0.577 0.000 2.425 251 D HA 0.152 4.793 4.640 0.002 0.000 0.240 251 D C 0.426 176.435 176.300 -0.485 0.000 1.080 251 D CA -0.180 53.594 54.000 -0.377 0.000 0.836 251 D CB 1.587 42.305 40.800 -0.138 0.000 1.125 251 D HN 0.866 nan 8.370 nan 0.000 0.525 252 E N 1.730 121.624 120.200 -0.510 0.000 2.526 252 E HA -0.070 4.281 4.350 0.002 0.000 0.205 252 E C 0.309 176.840 176.600 -0.114 0.000 1.104 252 E CA 0.420 56.617 56.400 -0.339 0.000 0.899 252 E CB 0.409 30.018 29.700 -0.151 0.000 0.838 252 E HN 0.325 nan 8.360 nan 0.000 0.564 253 S N -0.739 114.917 115.700 -0.075 0.000 2.512 253 S HA 0.040 4.511 4.470 0.002 0.000 0.216 253 S C 0.668 175.284 174.600 0.026 0.000 1.006 253 S CA -0.434 57.766 58.200 -0.001 0.000 0.915 253 S CB 0.328 63.544 63.200 0.026 0.000 0.824 253 S HN 0.249 nan 8.310 nan 0.000 0.497 254 c N 3.864 122.484 118.600 0.034 0.000 2.611 254 c HA 0.144 4.715 4.570 0.002 0.000 0.416 254 c C 0.812 174.939 174.090 0.063 0.000 1.366 254 c CA -0.211 56.166 56.329 0.079 0.000 1.761 254 c CB -1.196 41.400 42.510 0.144 0.000 2.619 254 c HN 0.548 nan 8.230 nan 0.000 0.606 255 N N 2.453 121.183 118.700 0.050 0.000 2.443 255 N HA 0.185 4.925 4.740 0.002 0.000 0.295 255 N C 0.435 175.971 175.510 0.043 0.000 1.076 255 N CA -0.425 52.650 53.050 0.042 0.000 0.919 255 N CB 1.167 39.670 38.487 0.027 0.000 1.176 255 N HN 0.696 nan 8.380 nan 0.000 0.487 256 S N 1.515 117.243 115.700 0.047 0.000 2.575 256 S HA 0.045 4.516 4.470 0.002 0.000 0.215 256 S C -0.166 174.453 174.600 0.031 0.000 0.966 256 S CA 0.140 58.367 58.200 0.045 0.000 0.911 256 S CB 0.153 63.386 63.200 0.056 0.000 0.780 256 S HN 0.606 nan 8.310 nan 0.000 0.514 257 D N 0.967 121.382 120.400 0.024 0.000 2.441 257 D HA 0.106 4.746 4.640 0.002 0.000 0.210 257 D C 0.283 176.589 176.300 0.009 0.000 1.102 257 D CA 0.137 54.147 54.000 0.016 0.000 0.840 257 D CB 0.037 40.845 40.800 0.013 0.000 0.990 257 D HN 0.147 nan 8.370 nan 0.000 0.505 258 N N 1.339 120.044 118.700 0.008 0.000 3.194 258 N HA 0.133 4.873 4.740 0.002 0.000 0.271 258 N C -1.165 174.340 175.510 -0.008 0.000 1.308 258 N CA -0.180 52.870 53.050 -0.000 0.000 1.042 258 N CB -0.252 38.234 38.487 -0.002 0.000 1.310 258 N HN -0.032 nan 8.380 nan 0.000 0.502 259 L N 2.053 123.275 121.223 -0.000 0.000 2.278 259 L HA 0.340 4.681 4.340 0.002 0.000 0.287 259 L C 0.515 177.387 176.870 0.003 0.000 1.072 259 L CA -0.486 54.353 54.840 -0.002 0.000 0.819 259 L CB 0.519 42.589 42.059 0.019 0.000 1.176 259 L HN 0.401 nan 8.230 nan 0.000 0.435 260 N N -0.311 118.384 118.700 -0.009 0.000 2.145 260 N HA 0.088 4.829 4.740 0.002 0.000 0.219 260 N C -0.135 175.415 175.510 0.067 0.000 1.266 260 N CA -0.291 52.767 53.050 0.014 0.000 0.902 260 N CB 0.278 38.757 38.487 -0.014 0.000 1.078 260 N HN 0.478 nan 8.380 nan 0.000 0.513 261 H N 0.433 119.418 119.070 -0.142 0.000 2.690 261 H HA 0.812 5.368 4.556 0.002 0.000 0.368 261 H C -1.440 173.777 175.328 -0.186 0.000 1.150 261 H CA -1.270 54.659 56.048 -0.198 0.000 1.174 261 H CB 1.878 31.421 29.762 -0.365 0.000 1.684 261 H HN 0.181 nan 8.280 nan 0.000 0.538 262 A N 4.082 126.590 122.820 -0.520 0.000 2.311 262 A HA 0.646 4.967 4.320 0.002 0.000 0.306 262 A C -0.646 176.574 177.584 -0.607 0.000 1.189 262 A CA -0.147 51.630 52.037 -0.432 0.000 0.791 262 A CB 0.108 18.935 19.000 -0.288 0.000 1.172 262 A HN 0.560 nan 8.150 nan 0.000 0.481 263 V N 0.314 119.965 119.914 -0.439 0.000 3.221 263 V HA 0.891 5.012 4.120 0.002 0.000 0.305 263 V C -0.736 175.228 176.094 -0.216 0.000 1.263 263 V CA -0.992 61.085 62.300 -0.371 0.000 1.048 263 V CB 1.366 33.001 31.823 -0.314 0.000 1.203 263 V HN 0.854 nan 8.190 nan 0.000 0.476 264 L N 0.958 122.094 121.223 -0.144 0.000 2.409 264 L HA 0.863 5.204 4.340 0.002 0.000 0.272 264 L C 0.041 176.913 176.870 0.003 0.000 0.980 264 L CA -0.404 54.398 54.840 -0.064 0.000 0.826 264 L CB 1.427 43.465 42.059 -0.035 0.000 1.268 264 L HN 1.056 nan 8.230 nan 0.000 0.407 265 A N 4.476 127.302 122.820 0.010 0.000 2.415 265 A HA 0.464 4.785 4.320 0.002 0.000 0.309 265 A C 0.657 178.349 177.584 0.180 0.000 1.356 265 A CA -0.170 51.927 52.037 0.100 0.000 0.998 265 A CB -0.142 18.873 19.000 0.025 0.000 1.145 265 A HN 0.933 nan 8.150 nan 0.000 0.545 266 V N 1.151 121.201 119.914 0.227 0.000 3.416 266 V HA 0.554 4.675 4.120 0.002 0.000 0.334 266 V C 0.853 177.113 176.094 0.277 0.000 1.271 266 V CA 0.284 62.732 62.300 0.246 0.000 1.274 266 V CB -1.932 30.039 31.823 0.247 0.000 1.153 266 V HN 1.839 nan 8.190 nan 0.000 0.433 267 G N 0.004 108.999 108.800 0.324 0.000 2.343 267 G HA2 0.177 4.138 3.960 0.002 0.000 0.465 267 G HA3 0.177 4.138 3.960 0.002 0.000 0.465 267 G C -1.011 174.090 174.900 0.335 0.000 1.282 267 G CA -0.260 44.973 45.100 0.221 0.000 0.996 267 G HN 1.044 nan 8.290 nan 0.000 0.521 268 Y N -2.526 117.857 120.300 0.138 0.000 3.068 268 Y HA 0.953 5.504 4.550 0.002 0.000 0.302 268 Y C 0.720 176.560 175.900 -0.101 0.000 1.610 268 Y CA -0.477 57.626 58.100 0.005 0.000 1.078 268 Y CB 0.792 38.980 38.460 -0.454 0.000 1.418 268 Y HN 2.462 nan 8.280 nan 0.000 0.525 269 G N -0.145 108.578 108.800 -0.129 0.000 0.000 269 G HA2 0.292 4.253 3.960 0.002 0.000 0.000 269 G HA3 0.292 4.253 3.960 0.002 0.000 0.000 269 G C -2.445 171.807 174.900 -1.080 0.000 0.000 269 G CA -0.512 44.299 45.100 -0.481 0.000 0.000 269 G HN 0.967 nan 8.290 nan 0.000 0.000 270 I N -0.537 119.674 120.570 -0.599 0.000 2.846 270 I HA 0.835 5.006 4.170 0.002 0.000 0.307 270 I C -0.748 175.320 176.117 -0.081 0.000 1.053 270 I CA -0.951 60.141 61.300 -0.347 0.000 1.050 270 I CB 2.123 40.022 38.000 -0.169 0.000 1.239 270 I HN 0.628 nan 8.210 nan 0.000 0.439 271 Q N 4.953 124.792 119.800 0.065 0.000 2.380 271 Q HA 0.190 4.531 4.340 0.002 0.000 0.245 271 Q C -0.860 175.197 176.000 0.096 0.000 0.893 271 Q CA -0.598 55.283 55.803 0.131 0.000 0.922 271 Q CB 1.706 30.597 28.738 0.255 0.000 1.432 271 Q HN 0.680 nan 8.270 nan 0.000 0.434 272 K N 1.302 121.739 120.400 0.061 0.000 3.088 272 K HA -0.317 4.004 4.320 0.002 0.000 0.273 272 K C 0.546 177.170 176.600 0.040 0.000 1.111 272 K CA 1.183 57.499 56.287 0.049 0.000 0.803 272 K CB -1.302 31.235 32.500 0.063 0.000 1.226 272 K HN 1.112 nan 8.250 nan 0.000 0.485 273 G N -1.485 107.330 108.800 0.026 0.000 2.238 273 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 273 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 273 G C -0.297 174.608 174.900 0.009 0.000 0.996 273 G CA 0.070 45.178 45.100 0.014 0.000 0.632 273 G HN 0.426 nan 8.290 nan 0.000 0.503 274 N N 0.384 119.101 118.700 0.028 0.000 2.321 274 N HA 0.636 5.377 4.740 0.002 0.000 0.299 274 N C 0.054 175.566 175.510 0.003 0.000 1.048 274 N CA -0.834 52.229 53.050 0.022 0.000 0.836 274 N CB 1.794 40.320 38.487 0.065 0.000 1.269 274 N HN 0.173 nan 8.380 nan 0.000 0.486 275 K N 0.946 121.310 120.400 -0.061 0.000 2.462 275 K HA 0.351 4.672 4.320 0.002 0.000 0.257 275 K C 0.019 176.577 176.600 -0.070 0.000 1.062 275 K CA -0.103 56.083 56.287 -0.169 0.000 0.923 275 K CB 0.231 32.602 32.500 -0.213 0.000 1.210 275 K HN 0.774 nan 8.250 nan 0.000 0.502 276 H N -3.588 115.406 119.070 -0.127 0.000 2.831 276 H HA 0.207 4.764 4.556 0.001 0.000 0.263 276 H C -1.539 173.704 175.328 -0.140 0.000 1.457 276 H CA -1.139 54.878 56.048 -0.053 0.000 1.130 276 H CB 0.325 30.120 29.762 0.055 0.000 1.789 276 H HN 0.571 nan 8.280 nan 0.000 0.511 277 W N 1.047 122.594 121.300 0.411 0.000 2.830 277 W HA 0.518 5.179 4.660 0.001 0.000 0.335 277 W C -1.044 175.595 176.519 0.201 0.000 1.043 277 W CA -0.761 56.767 57.345 0.305 0.000 1.239 277 W CB 1.762 31.330 29.460 0.180 0.000 1.378 277 W HN 0.358 nan 8.180 nan 0.000 0.456 278 I N 5.317 126.160 120.570 0.455 0.000 2.337 278 I HA 0.268 4.439 4.170 0.002 0.000 0.291 278 I C 0.023 176.302 176.117 0.270 0.000 1.046 278 I CA -0.060 61.382 61.300 0.236 0.000 1.324 278 I CB 0.129 38.212 38.000 0.138 0.000 1.409 278 I HN 0.166 nan 8.210 nan 0.000 0.494 279 I N 6.485 127.194 120.570 0.231 0.000 2.406 279 I HA 0.356 4.527 4.170 0.002 0.000 0.290 279 I C -0.007 176.225 176.117 0.191 0.000 0.999 279 I CA -0.948 60.458 61.300 0.177 0.000 1.124 279 I CB 1.729 39.775 38.000 0.076 0.000 1.289 279 I HN 0.555 nan 8.210 nan 0.000 0.441 280 K N 4.924 125.391 120.400 0.111 0.000 2.174 280 K HA 0.324 4.645 4.320 0.002 0.000 0.275 280 K C -0.763 175.696 176.600 -0.236 0.000 1.015 280 K CA -0.300 55.876 56.287 -0.185 0.000 0.933 280 K CB 1.260 33.698 32.500 -0.103 0.000 1.025 280 K HN 0.539 nan 8.250 nan 0.000 0.463 281 N N -0.117 118.385 118.700 -0.330 0.000 2.906 281 N HA 0.319 5.060 4.740 0.002 0.000 0.327 281 N C -1.019 174.267 175.510 -0.373 0.000 1.344 281 N CA -0.608 52.214 53.050 -0.380 0.000 0.823 281 N CB 1.680 39.892 38.487 -0.458 0.000 1.351 281 N HN 0.516 nan 8.380 nan 0.000 0.604 282 S N -0.974 114.442 115.700 -0.474 0.000 2.941 282 S HA 0.260 4.731 4.470 0.002 0.000 0.251 282 S C -0.752 173.718 174.600 -0.217 0.000 1.029 282 S CA -0.524 57.408 58.200 -0.446 0.000 1.062 282 S CB -0.216 62.590 63.200 -0.655 0.000 0.977 282 S HN 0.483 nan 8.310 nan 0.000 0.552 283 W N 3.153 124.294 121.300 -0.266 0.000 2.385 283 W HA 0.642 5.303 4.660 0.001 0.000 0.393 283 W C 1.074 177.632 176.519 0.064 0.000 0.720 283 W CA -0.699 56.533 57.345 -0.189 0.000 2.575 283 W CB -0.531 28.683 29.460 -0.410 0.000 1.693 283 W HN 0.604 nan 8.180 nan 0.000 0.767 284 G N 1.728 110.656 108.800 0.214 0.000 2.888 284 G HA2 -0.304 3.657 3.960 0.002 0.000 0.441 284 G HA3 -0.304 3.657 3.960 0.002 0.000 0.441 284 G C 0.955 175.957 174.900 0.170 0.000 1.461 284 G CA 0.084 45.317 45.100 0.222 0.000 0.897 284 G HN 0.313 nan 8.290 nan 0.000 0.547 285 E N 0.284 120.551 120.200 0.111 0.000 2.299 285 E HA -0.077 4.274 4.350 0.002 0.000 0.193 285 E C 1.789 178.440 176.600 0.085 0.000 0.998 285 E CA 1.406 57.860 56.400 0.090 0.000 0.851 285 E CB -0.229 29.512 29.700 0.068 0.000 0.795 285 E HN 0.594 nan 8.360 nan 0.000 0.492 286 N N 0.478 119.185 118.700 0.013 0.000 2.188 286 N HA -0.072 4.669 4.740 0.002 0.000 0.184 286 N C 0.424 175.959 175.510 0.042 0.000 1.018 286 N CA 0.815 53.830 53.050 -0.059 0.000 0.858 286 N CB -0.381 37.941 38.487 -0.276 0.000 0.989 286 N HN 0.179 nan 8.380 nan 0.000 0.426 287 W N 2.338 123.601 121.300 -0.061 0.000 2.215 287 W HA 0.099 4.760 4.660 0.001 0.000 0.355 287 W C 1.643 178.236 176.519 0.123 0.000 1.298 287 W CA 1.277 58.688 57.345 0.109 0.000 1.362 287 W CB -0.264 29.358 29.460 0.271 0.000 1.246 287 W HN 0.320 nan 8.180 nan 0.000 0.629 288 G N 2.115 110.524 108.800 -0.653 0.000 2.606 288 G HA2 -0.426 3.535 3.960 0.002 0.000 0.497 288 G HA3 -0.426 3.535 3.960 0.002 0.000 0.497 288 G C 0.405 175.216 174.900 -0.148 0.000 1.309 288 G CA 0.952 45.731 45.100 -0.535 0.000 0.936 288 G HN 0.769 nan 8.290 nan 0.000 0.550 289 N N 1.513 120.240 118.700 0.044 0.000 3.188 289 N HA 0.171 4.912 4.740 0.002 0.000 0.279 289 N C 0.583 176.202 175.510 0.181 0.000 1.213 289 N CA 0.092 53.197 53.050 0.092 0.000 1.138 289 N CB -0.131 38.446 38.487 0.150 0.000 1.417 289 N HN 0.454 nan 8.380 nan 0.000 0.526 290 K N 0.089 120.575 120.400 0.143 0.000 3.446 290 K HA -0.187 4.134 4.320 0.002 0.000 0.312 290 K C 0.810 177.539 176.600 0.216 0.000 1.329 290 K CA 1.074 57.466 56.287 0.175 0.000 0.935 290 K CB -1.617 30.997 32.500 0.189 0.000 1.281 290 K HN 0.698 nan 8.250 nan 0.000 0.457 291 G N -1.628 107.306 108.800 0.224 0.000 2.380 291 G HA2 -0.245 3.716 3.960 0.002 0.000 0.197 291 G HA3 -0.245 3.716 3.960 0.002 0.000 0.197 291 G C -0.149 174.738 174.900 -0.022 0.000 1.001 291 G CA 0.003 45.162 45.100 0.098 0.000 0.668 291 G HN 0.134 nan 8.290 nan 0.000 0.483 292 Y N 0.153 120.573 120.300 0.200 0.000 2.496 292 Y HA 0.823 5.373 4.550 0.001 0.000 0.331 292 Y C 0.400 176.386 175.900 0.143 0.000 1.140 292 Y CA -1.026 57.164 58.100 0.151 0.000 1.166 292 Y CB 1.689 40.202 38.460 0.087 0.000 1.249 292 Y HN 0.254 nan 8.280 nan 0.000 0.479 293 I N 2.162 122.841 120.570 0.182 0.000 2.569 293 I HA 0.319 4.490 4.170 0.002 0.000 0.290 293 I C -1.787 174.245 176.117 -0.142 0.000 1.088 293 I CA -0.857 60.340 61.300 -0.172 0.000 1.047 293 I CB 1.111 38.832 38.000 -0.465 0.000 1.237 293 I HN 0.382 nan 8.210 nan 0.000 0.421 294 L N 7.687 128.803 121.223 -0.178 0.000 2.283 294 L HA 0.357 4.698 4.340 0.002 0.000 0.287 294 L C -0.261 176.611 176.870 0.003 0.000 1.073 294 L CA 0.111 54.901 54.840 -0.083 0.000 0.822 294 L CB 0.892 42.886 42.059 -0.108 0.000 1.186 294 L HN 0.714 nan 8.230 nan 0.000 0.436 295 M N 2.686 122.376 119.600 0.150 0.000 2.205 295 M HA 0.449 4.930 4.480 0.002 0.000 0.344 295 M C 0.382 176.906 176.300 0.373 0.000 1.085 295 M CA -0.317 55.137 55.300 0.257 0.000 1.001 295 M CB 1.718 34.464 32.600 0.244 0.000 1.626 295 M HN 0.689 nan 8.290 nan 0.000 0.442 296 A N 4.261 127.278 122.820 0.329 0.000 2.598 296 A HA 0.047 4.368 4.320 0.002 0.000 0.239 296 A C -0.038 177.722 177.584 0.293 0.000 1.032 296 A CA 0.636 52.820 52.037 0.245 0.000 0.760 296 A CB 0.035 19.127 19.000 0.154 0.000 0.946 296 A HN 0.899 nan 8.150 nan 0.000 0.512 297 R N 2.015 122.584 120.500 0.115 0.000 2.711 297 R HA 0.438 4.779 4.340 0.002 0.000 0.284 297 R C 0.093 176.368 176.300 -0.041 0.000 0.968 297 R CA -0.208 55.880 56.100 -0.019 0.000 0.924 297 R CB 0.524 30.482 30.300 -0.570 0.000 1.162 297 R HN 0.915 nan 8.270 nan 0.000 0.465 298 N N 1.748 120.458 118.700 0.017 0.000 2.714 298 N HA -0.222 4.519 4.740 0.002 0.000 0.253 298 N C -1.117 174.385 175.510 -0.012 0.000 1.024 298 N CA 0.956 54.001 53.050 -0.008 0.000 0.726 298 N CB -0.400 38.035 38.487 -0.087 0.000 0.908 298 N HN 0.488 nan 8.380 nan 0.000 0.542 299 K N 0.790 121.204 120.400 0.024 0.000 3.253 299 K HA 0.213 4.534 4.320 0.002 0.000 0.174 299 K C -0.138 176.491 176.600 0.048 0.000 1.071 299 K CA -0.443 55.823 56.287 -0.035 0.000 0.836 299 K CB 0.029 32.415 32.500 -0.189 0.000 0.922 299 K HN 0.232 nan 8.250 nan 0.000 0.565 300 N N 2.102 120.845 118.700 0.071 0.000 2.741 300 N HA -0.238 4.503 4.740 0.002 0.000 0.250 300 N C -1.026 174.559 175.510 0.126 0.000 1.115 300 N CA 1.057 54.166 53.050 0.100 0.000 0.724 300 N CB -0.802 37.754 38.487 0.114 0.000 1.090 300 N HN 0.734 nan 8.380 nan 0.000 0.558 301 N N -1.189 117.593 118.700 0.138 0.000 2.708 301 N HA -0.188 4.553 4.740 0.002 0.000 0.255 301 N C -0.022 175.583 175.510 0.158 0.000 1.046 301 N CA 1.005 54.139 53.050 0.140 0.000 0.715 301 N CB -0.977 37.572 38.487 0.103 0.000 0.895 301 N HN 0.577 nan 8.380 nan 0.000 0.545 302 A N 0.490 123.439 122.820 0.215 0.000 2.520 302 A HA 0.285 4.606 4.320 0.002 0.000 0.235 302 A C 1.827 179.523 177.584 0.187 0.000 1.065 302 A CA 0.444 52.638 52.037 0.261 0.000 0.764 302 A CB -0.073 19.162 19.000 0.391 0.000 1.002 302 A HN 1.299 nan 8.150 nan 0.000 0.502 303 c N 0.265 118.964 118.600 0.164 0.000 4.021 303 c HA -0.126 4.445 4.570 0.002 0.000 0.295 303 c C 1.543 175.665 174.090 0.053 0.000 1.501 303 c CA 0.926 57.315 56.329 0.099 0.000 2.062 303 c CB -2.622 39.950 42.510 0.103 0.000 1.289 303 c HN 2.726 nan 8.230 nan 0.000 0.755 304 G N -0.092 108.746 108.800 0.063 0.000 2.372 304 G HA2 -0.236 3.724 3.960 0.002 0.000 0.297 304 G HA3 -0.236 3.724 3.960 0.002 0.000 0.297 304 G C 0.391 175.287 174.900 -0.007 0.000 1.005 304 G CA 0.389 45.510 45.100 0.036 0.000 1.173 304 G HN 1.100 nan 8.290 nan 0.000 0.511 305 I N -0.003 120.553 120.570 -0.023 0.000 2.394 305 I HA 0.247 4.418 4.170 0.002 0.000 0.251 305 I C 2.209 178.213 176.117 -0.189 0.000 1.136 305 I CA 2.199 63.413 61.300 -0.143 0.000 1.425 305 I CB 0.056 37.915 38.000 -0.235 0.000 1.079 305 I HN 0.673 nan 8.210 nan 0.000 0.425 306 A N -0.265 122.497 122.820 -0.096 0.000 2.713 306 A HA 0.318 4.639 4.320 0.002 0.000 0.296 306 A C 1.277 178.858 177.584 -0.005 0.000 1.255 306 A CA -0.234 51.760 52.037 -0.071 0.000 0.955 306 A CB -0.733 18.256 19.000 -0.018 0.000 1.149 306 A HN 0.354 nan 8.150 nan 0.000 0.538 307 N N -0.522 118.180 118.700 0.004 0.000 2.336 307 N HA 0.147 4.888 4.740 0.002 0.000 0.177 307 N C -0.253 175.302 175.510 0.075 0.000 1.018 307 N CA 0.933 54.010 53.050 0.045 0.000 0.878 307 N CB 0.202 38.715 38.487 0.043 0.000 0.997 307 N HN 0.349 nan 8.380 nan 0.000 0.433 308 L N 0.292 121.549 121.223 0.056 0.000 2.511 308 L HA 0.513 4.854 4.340 0.002 0.000 0.252 308 L C -0.966 175.929 176.870 0.042 0.000 1.542 308 L CA -0.246 54.657 54.840 0.105 0.000 0.822 308 L CB 0.890 43.067 42.059 0.196 0.000 1.050 308 L HN -0.102 nan 8.230 nan 0.000 0.516 309 A N 0.832 123.656 122.820 0.006 0.000 2.311 309 A HA 0.995 5.316 4.320 0.002 0.000 0.334 309 A C -0.178 177.421 177.584 0.025 0.000 1.139 309 A CA 0.114 52.143 52.037 -0.013 0.000 0.830 309 A CB 1.366 20.343 19.000 -0.038 0.000 1.234 309 A HN 0.529 nan 8.150 nan 0.000 0.483 310 S N -0.673 115.076 115.700 0.082 0.000 2.597 310 S HA 0.749 5.220 4.470 0.002 0.000 0.274 310 S C -0.943 173.821 174.600 0.274 0.000 1.132 310 S CA -0.544 57.731 58.200 0.126 0.000 0.835 310 S CB 0.541 63.807 63.200 0.110 0.000 1.092 310 S HN 1.960 nan 8.310 nan 0.000 0.457 311 F N -1.513 118.460 119.950 0.039 0.000 2.631 311 F HA 0.951 5.478 4.527 0.001 0.000 0.308 311 F C -3.311 172.164 175.800 -0.541 0.000 1.097 311 F CA -2.181 55.657 58.000 -0.270 0.000 0.952 311 F CB 1.257 40.151 39.000 -0.176 0.000 1.307 311 F HN 0.526 nan 8.300 nan 0.000 0.450 312 P HA 0.315 nan 4.420 nan 0.000 0.281 312 P C -1.429 175.795 177.300 -0.128 0.000 1.264 312 P CA -0.542 62.188 63.100 -0.616 0.000 0.824 312 P CB 1.644 32.845 31.700 -0.831 0.000 1.092 313 K N 2.078 122.423 120.400 -0.090 0.000 2.449 313 K HA 0.435 4.756 4.320 0.002 0.000 0.257 313 K C 0.394 176.986 176.600 -0.014 0.000 0.989 313 K CA -0.494 55.795 56.287 0.004 0.000 0.916 313 K CB 1.012 33.512 32.500 0.000 0.000 1.136 313 K HN 0.569 nan 8.250 nan 0.000 0.439 314 M N 0.000 119.596 119.600 -0.007 0.000 2.572 314 M HA 0.000 4.481 4.480 0.002 0.000 0.227 314 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 314 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411