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 1s9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANTRVIELFD EFTDLIRDFI VRHEITTPEY ETIMQYMISV GEAGEWPLWL DATA SEQUENCE DAFFETTVDS VSYGKGNWTS SAIQGPFFKE GAPLLTGKPA TLPMRADEPG DATA SEQUENCE DRMRFTGSVR DTSGTPITGA VIDVWHSTND GNYSFFSPAL PDQYLLRGRV DATA SEQUENCE VPAEDGSIEF HSIRPVPYEI PKAGPTGQLM NSYLGRHSWR PAHIHIRITA DATA SEQUENCE DGYRPLITQL YFEGDPYLDS DSCSAVKSEL VLPVNKIDID GETWQLVDFN DATA SEQUENCE FILQHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 N N 0.454 119.143 118.700 -0.019 0.000 1.870 3 N HA -0.308 4.432 4.740 -0.000 0.000 0.142 3 N C 1.955 177.464 175.510 -0.001 0.000 0.637 3 N CA 3.222 56.264 53.050 -0.013 0.000 0.828 3 N CB -0.217 38.264 38.487 -0.010 0.000 0.846 3 N HN 0.733 nan 8.380 nan 0.000 1.221 4 T N -0.956 113.599 114.554 0.002 0.000 2.720 4 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 4 T C 1.890 176.600 174.700 0.016 0.000 1.037 4 T CA 1.851 63.957 62.100 0.010 0.000 1.144 4 T CB -0.230 68.643 68.868 0.008 0.000 0.864 4 T HN 0.227 nan 8.240 nan 0.000 0.444 5 R N 0.837 121.342 120.500 0.009 0.000 2.115 5 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 5 R C 2.369 178.681 176.300 0.019 0.000 1.100 5 R CA 1.697 57.803 56.100 0.012 0.000 0.980 5 R CB -0.994 29.307 30.300 0.002 0.000 0.875 5 R HN 0.424 nan 8.270 nan 0.000 0.445 6 V N -0.706 119.215 119.914 0.010 0.000 2.591 6 V HA -0.004 4.116 4.120 -0.000 0.000 0.249 6 V C 1.904 178.046 176.094 0.081 0.000 1.053 6 V CA 1.386 63.698 62.300 0.020 0.000 1.068 6 V CB -0.287 31.512 31.823 -0.041 0.000 0.689 6 V HN 0.313 nan 8.190 nan 0.000 0.462 7 I N 0.132 120.741 120.570 0.066 0.000 2.163 7 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 7 I C 2.925 179.107 176.117 0.109 0.000 1.085 7 I CA 1.971 63.330 61.300 0.098 0.000 1.347 7 I CB -0.461 37.575 38.000 0.060 0.000 1.044 7 I HN 0.320 nan 8.210 nan 0.000 0.408 8 E N 0.764 121.008 120.200 0.073 0.000 2.017 8 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 8 E C 2.360 179.006 176.600 0.077 0.000 0.997 8 E CA 1.298 57.734 56.400 0.060 0.000 0.804 8 E CB -0.459 29.265 29.700 0.039 0.000 0.757 8 E HN 0.450 nan 8.360 nan 0.000 0.448 9 L N -0.298 120.976 121.223 0.085 0.000 2.042 9 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 9 L C 2.574 179.548 176.870 0.173 0.000 1.076 9 L CA 1.270 56.168 54.840 0.097 0.000 0.749 9 L CB -0.561 41.532 42.059 0.058 0.000 0.893 9 L HN 0.087 nan 8.230 nan 0.000 0.432 10 F N 1.187 121.166 119.950 0.048 0.000 2.113 10 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 10 F C 2.263 178.145 175.800 0.136 0.000 1.103 10 F CA 1.533 59.593 58.000 0.100 0.000 1.248 10 F CB 0.044 39.073 39.000 0.049 0.000 0.999 10 F HN 0.097 nan 8.300 nan 0.000 0.475 11 D N 0.221 120.651 120.400 0.050 0.000 2.097 11 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 11 D C 2.044 178.300 176.300 -0.074 0.000 0.989 11 D CA 1.428 55.399 54.000 -0.048 0.000 0.827 11 D CB -0.400 40.415 40.800 0.026 0.000 0.966 11 D HN 0.343 nan 8.370 nan 0.000 0.456 12 E N -0.506 119.691 120.200 -0.005 0.000 2.085 12 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 12 E C 1.834 178.428 176.600 -0.010 0.000 0.994 12 E CA 0.660 57.059 56.400 -0.001 0.000 0.801 12 E CB -0.280 29.441 29.700 0.035 0.000 0.743 12 E HN 0.226 nan 8.360 nan 0.000 0.453 13 F N 0.660 120.520 119.950 -0.150 0.000 2.102 13 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 13 F C 2.260 177.910 175.800 -0.249 0.000 1.105 13 F CA 1.901 59.794 58.000 -0.179 0.000 1.239 13 F CB -0.854 38.051 39.000 -0.158 0.000 0.991 13 F HN -0.036 nan 8.300 nan 0.000 0.474 14 T N 0.414 114.699 114.554 -0.448 0.000 2.665 14 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 14 T C 1.459 175.957 174.700 -0.335 0.000 1.035 14 T CA 1.887 63.687 62.100 -0.500 0.000 1.151 14 T CB -0.448 68.123 68.868 -0.495 0.000 0.862 14 T HN 0.294 nan 8.240 nan 0.000 0.438 15 D N 0.680 120.944 120.400 -0.226 0.000 2.144 15 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 15 D C 2.024 178.236 176.300 -0.146 0.000 0.984 15 D CA 0.479 54.390 54.000 -0.148 0.000 0.834 15 D CB -0.476 40.269 40.800 -0.092 0.000 0.955 15 D HN 0.215 nan 8.370 nan 0.000 0.465 16 L N 0.879 121.989 121.223 -0.188 0.000 1.994 16 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 16 L C 2.120 178.891 176.870 -0.163 0.000 1.071 16 L CA 1.412 56.160 54.840 -0.154 0.000 0.745 16 L CB -0.380 41.582 42.059 -0.161 0.000 0.892 16 L HN -0.043 nan 8.230 nan 0.000 0.431 17 I N -0.612 119.742 120.570 -0.360 0.000 2.252 17 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 17 I C 2.652 178.723 176.117 -0.077 0.000 1.102 17 I CA 1.211 62.343 61.300 -0.280 0.000 1.385 17 I CB -1.046 36.641 38.000 -0.521 0.000 1.064 17 I HN 0.362 nan 8.210 nan 0.000 0.414 18 R N 0.759 121.185 120.500 -0.123 0.000 2.081 18 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 18 R C 1.968 178.254 176.300 -0.023 0.000 1.131 18 R CA 2.044 58.104 56.100 -0.067 0.000 0.960 18 R CB -0.537 29.707 30.300 -0.094 0.000 0.856 18 R HN 0.389 nan 8.270 nan 0.000 0.436 19 D N 0.059 120.444 120.400 -0.025 0.000 2.144 19 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 19 D C 1.655 177.964 176.300 0.015 0.000 0.984 19 D CA 0.925 54.913 54.000 -0.019 0.000 0.834 19 D CB -0.045 40.742 40.800 -0.023 0.000 0.955 19 D HN 0.163 nan 8.370 nan 0.000 0.465 20 F N 0.597 120.513 119.950 -0.056 0.000 2.084 20 F HA -0.057 4.470 4.527 -0.000 0.000 0.296 20 F C 2.029 177.856 175.800 0.046 0.000 1.111 20 F CA 1.292 59.307 58.000 0.025 0.000 1.224 20 F CB -0.221 38.806 39.000 0.045 0.000 0.991 20 F HN -0.033 nan 8.300 nan 0.000 0.471 21 I N -0.374 120.351 120.570 0.257 0.000 2.145 21 I HA -0.372 3.798 4.170 -0.000 0.000 0.244 21 I C 2.227 178.335 176.117 -0.016 0.000 1.075 21 I CA 1.476 62.850 61.300 0.122 0.000 1.332 21 I CB -0.666 37.374 38.000 0.067 0.000 1.033 21 I HN 0.059 nan 8.210 nan 0.000 0.410 22 V N 0.453 120.336 119.914 -0.052 0.000 2.244 22 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 22 V C 2.531 178.537 176.094 -0.146 0.000 1.042 22 V CA 1.865 64.113 62.300 -0.086 0.000 1.006 22 V CB -0.729 31.047 31.823 -0.079 0.000 0.641 22 V HN 0.329 nan 8.190 nan 0.000 0.446 23 R N -0.615 119.748 120.500 -0.229 0.000 2.096 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 23 R C 2.167 178.192 176.300 -0.458 0.000 1.139 23 R CA 1.768 57.649 56.100 -0.366 0.000 0.952 23 R CB -0.389 29.609 30.300 -0.503 0.000 0.854 23 R HN 0.615 nan 8.270 nan 0.000 0.436 24 H N 0.136 119.026 119.070 -0.300 0.000 2.539 24 H HA 0.109 4.665 4.556 -0.000 0.000 0.269 24 H C -0.133 175.097 175.328 -0.164 0.000 0.980 24 H CA 0.221 56.095 56.048 -0.289 0.000 1.152 24 H CB 0.242 29.699 29.762 -0.509 0.000 1.407 24 H HN 0.247 nan 8.280 nan 0.000 0.564 25 E N 0.481 120.647 120.200 -0.056 0.000 2.252 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.218 25 E C -0.664 175.939 176.600 0.005 0.000 1.253 25 E CA -0.094 56.288 56.400 -0.030 0.000 0.705 25 E CB -1.540 28.142 29.700 -0.031 0.000 1.172 25 E HN 0.290 nan 8.360 nan 0.000 0.369 26 I N 1.452 122.041 120.570 0.030 0.000 2.668 26 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 26 I C 1.532 177.677 176.117 0.046 0.000 1.168 26 I CA 0.869 62.211 61.300 0.069 0.000 1.424 26 I CB 0.511 38.594 38.000 0.139 0.000 1.377 26 I HN 0.161 nan 8.210 nan 0.000 0.560 27 T N 1.117 115.704 114.554 0.055 0.000 2.788 27 T HA 0.187 4.537 4.350 -0.000 0.000 0.280 27 T C 1.296 176.046 174.700 0.083 0.000 0.984 27 T CA -0.479 61.648 62.100 0.045 0.000 0.972 27 T CB 0.799 69.691 68.868 0.039 0.000 1.039 27 T HN 0.603 nan 8.240 nan 0.000 0.530 28 T N 2.272 116.869 114.554 0.072 0.000 2.652 28 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 28 T C -0.799 173.997 174.700 0.160 0.000 1.039 28 T CA 1.648 63.824 62.100 0.126 0.000 1.153 28 T CB -1.417 67.500 68.868 0.082 0.000 0.863 28 T HN 0.573 nan 8.240 nan 0.000 0.428 29 P HA -0.046 nan 4.420 nan 0.000 0.215 29 P C 1.362 178.703 177.300 0.068 0.000 1.153 29 P CA 1.108 64.249 63.100 0.068 0.000 0.853 29 P CB -0.026 31.699 31.700 0.041 0.000 0.788 30 E N -1.677 118.573 120.200 0.083 0.000 2.077 30 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 30 E C 2.027 178.699 176.600 0.120 0.000 0.989 30 E CA 1.020 57.468 56.400 0.079 0.000 0.800 30 E CB -0.677 29.072 29.700 0.082 0.000 0.746 30 E HN 0.345 nan 8.360 nan 0.000 0.452 31 Y N 1.618 121.935 120.300 0.029 0.000 2.145 31 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 31 Y C 2.052 177.973 175.900 0.035 0.000 1.145 31 Y CA 1.680 59.802 58.100 0.037 0.000 1.148 31 Y CB 0.135 38.616 38.460 0.036 0.000 0.981 31 Y HN -0.027 nan 8.280 nan 0.000 0.507 32 E N -0.622 119.539 120.200 -0.064 0.000 2.153 32 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 32 E C 2.031 178.568 176.600 -0.105 0.000 0.988 32 E CA 1.796 58.107 56.400 -0.147 0.000 0.811 32 E CB -0.044 29.644 29.700 -0.019 0.000 0.746 32 E HN 0.486 nan 8.360 nan 0.000 0.466 33 T N 0.722 115.246 114.554 -0.050 0.000 2.737 33 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 33 T C 1.904 176.587 174.700 -0.029 0.000 1.038 33 T CA 0.904 62.979 62.100 -0.041 0.000 1.144 33 T CB -0.196 68.643 68.868 -0.048 0.000 0.866 33 T HN 0.090 nan 8.240 nan 0.000 0.434 34 I N 1.149 121.699 120.570 -0.033 0.000 2.151 34 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 34 I C 2.602 178.717 176.117 -0.003 0.000 1.080 34 I CA 1.493 62.796 61.300 0.005 0.000 1.339 34 I CB -0.394 37.621 38.000 0.024 0.000 1.039 34 I HN 0.250 nan 8.210 nan 0.000 0.409 35 M N -0.063 119.450 119.600 -0.146 0.000 2.080 35 M HA -0.314 4.166 4.480 -0.000 0.000 0.260 35 M C 2.401 178.664 176.300 -0.062 0.000 1.068 35 M CA 1.896 57.102 55.300 -0.158 0.000 1.109 35 M CB -0.137 32.266 32.600 -0.327 0.000 1.342 35 M HN 0.138 nan 8.290 nan 0.000 0.405 36 Q N -0.416 119.354 119.800 -0.049 0.000 2.096 36 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 36 Q C 1.753 177.754 176.000 0.001 0.000 0.982 36 Q CA 2.066 57.857 55.803 -0.021 0.000 0.850 36 Q CB -0.954 27.778 28.738 -0.009 0.000 0.901 36 Q HN 0.758 nan 8.270 nan 0.000 0.422 37 Y N -0.222 120.031 120.300 -0.079 0.000 2.224 37 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 37 Y C 1.989 177.818 175.900 -0.119 0.000 1.146 37 Y CA 1.607 59.659 58.100 -0.079 0.000 1.182 37 Y CB -0.079 38.341 38.460 -0.067 0.000 0.983 37 Y HN 0.092 nan 8.280 nan 0.000 0.524 38 M N -0.663 118.918 119.600 -0.031 0.000 2.117 38 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 38 M C 2.058 178.304 176.300 -0.090 0.000 1.065 38 M CA 1.805 57.094 55.300 -0.018 0.000 1.114 38 M CB -0.407 32.298 32.600 0.174 0.000 1.361 38 M HN 0.296 nan 8.290 nan 0.000 0.408 39 I N -0.644 119.880 120.570 -0.077 0.000 2.127 39 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 39 I C 2.575 178.575 176.117 -0.195 0.000 1.075 39 I CA 1.148 62.400 61.300 -0.079 0.000 1.334 39 I CB -0.613 37.358 38.000 -0.049 0.000 1.040 39 I HN 0.212 nan 8.210 nan 0.000 0.405 40 S N 0.387 115.931 115.700 -0.259 0.000 2.390 40 S HA -0.233 4.237 4.470 -0.000 0.000 0.234 40 S C 2.040 176.375 174.600 -0.443 0.000 1.063 40 S CA 2.006 60.012 58.200 -0.322 0.000 1.108 40 S CB -0.423 62.536 63.200 -0.401 0.000 0.975 40 S HN 0.262 nan 8.310 nan 0.000 0.442 41 V N 0.923 120.392 119.914 -0.743 0.000 2.358 41 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 41 V C 2.574 178.182 176.094 -0.810 0.000 1.047 41 V CA 1.794 63.526 62.300 -0.948 0.000 1.035 41 V CB -1.468 29.339 31.823 -1.693 0.000 0.658 41 V HN 0.593 nan 8.190 nan 0.000 0.452 42 G N -0.217 108.200 108.800 -0.638 0.000 2.421 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 42 G C 1.453 176.283 174.900 -0.117 0.000 1.171 42 G CA 0.900 45.878 45.100 -0.203 0.000 0.775 42 G HN 0.564 nan 8.290 nan 0.000 0.543 43 E N 0.655 120.779 120.200 -0.128 0.000 2.153 43 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 43 E C 1.914 178.467 176.600 -0.079 0.000 0.988 43 E CA 0.270 56.622 56.400 -0.080 0.000 0.811 43 E CB -0.068 29.587 29.700 -0.074 0.000 0.746 43 E HN 0.465 nan 8.360 nan 0.000 0.466 44 A N 0.499 123.246 122.820 -0.122 0.000 2.292 44 A HA 0.393 4.713 4.320 -0.000 0.000 0.265 44 A C 1.113 178.657 177.584 -0.066 0.000 1.133 44 A CA 0.257 52.242 52.037 -0.087 0.000 0.807 44 A CB 0.182 19.119 19.000 -0.106 0.000 1.102 44 A HN 0.247 nan 8.150 nan 0.000 0.502 45 G N -1.100 107.692 108.800 -0.014 0.000 3.782 45 G HA2 0.380 4.340 3.960 -0.000 0.000 0.288 45 G HA3 0.380 4.340 3.960 -0.000 0.000 0.288 45 G C 0.301 175.223 174.900 0.036 0.000 1.300 45 G CA -0.014 45.103 45.100 0.029 0.000 1.261 45 G HN 0.756 nan 8.290 nan 0.000 0.591 46 E N -0.794 119.374 120.200 -0.052 0.000 2.481 46 E HA 0.046 4.396 4.350 -0.000 0.000 0.198 46 E C 1.103 177.726 176.600 0.039 0.000 1.027 46 E CA -0.546 55.836 56.400 -0.030 0.000 0.900 46 E CB 0.223 29.881 29.700 -0.071 0.000 0.993 46 E HN 0.696 nan 8.360 nan 0.000 0.482 47 W N 1.537 122.879 121.300 0.070 0.000 2.317 47 W HA -0.152 4.508 4.660 -0.000 0.000 0.318 47 W C -0.743 175.862 176.519 0.144 0.000 1.227 47 W CA 0.883 58.282 57.345 0.091 0.000 1.269 47 W CB -1.189 28.284 29.460 0.021 0.000 1.155 47 W HN 0.169 nan 8.180 nan 0.000 0.484 48 P HA -0.215 nan 4.420 nan 0.000 0.216 48 P C 1.645 179.006 177.300 0.100 0.000 1.150 48 P CA 1.439 64.642 63.100 0.171 0.000 0.837 48 P CB -0.294 31.456 31.700 0.082 0.000 0.786 49 L N -2.198 119.071 121.223 0.077 0.000 2.056 49 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 49 L C 2.263 179.171 176.870 0.064 0.000 1.078 49 L CA 1.573 56.402 54.840 -0.018 0.000 0.749 49 L CB -1.077 40.979 42.059 -0.006 0.000 0.901 49 L HN -0.054 nan 8.230 nan 0.000 0.433 50 W N -0.056 121.271 121.300 0.044 0.000 2.378 50 W HA -0.168 4.492 4.660 -0.000 0.000 0.313 50 W C 2.240 178.891 176.519 0.220 0.000 1.197 50 W CA 1.910 59.344 57.345 0.149 0.000 1.304 50 W CB -0.117 29.472 29.460 0.215 0.000 1.148 50 W HN 0.074 nan 8.180 nan 0.000 0.494 51 L N 0.352 122.044 121.223 0.782 0.000 2.083 51 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 51 L C 2.009 179.032 176.870 0.255 0.000 1.083 51 L CA 1.606 56.830 54.840 0.641 0.000 0.752 51 L CB -0.852 41.542 42.059 0.558 0.000 0.899 51 L HN -0.071 nan 8.230 nan 0.000 0.433 52 D N -0.063 120.399 120.400 0.103 0.000 2.183 52 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 52 D C 2.250 178.457 176.300 -0.155 0.000 0.969 52 D CA 1.294 55.280 54.000 -0.022 0.000 0.842 52 D CB -0.038 40.709 40.800 -0.089 0.000 0.957 52 D HN 0.289 nan 8.370 nan 0.000 0.484 53 A N -0.286 122.343 122.820 -0.317 0.000 1.902 53 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 53 A C 1.689 178.810 177.584 -0.771 0.000 1.181 53 A CA 1.121 52.776 52.037 -0.635 0.000 0.623 53 A CB -0.539 17.870 19.000 -0.986 0.000 0.818 53 A HN 0.177 nan 8.150 nan 0.000 0.443 54 F N -3.193 116.452 119.950 -0.508 0.000 2.559 54 F HA 0.314 4.841 4.527 -0.000 0.000 0.286 54 F C 1.482 176.895 175.800 -0.645 0.000 1.108 54 F CA 0.250 57.769 58.000 -0.802 0.000 1.436 54 F CB 0.051 38.175 39.000 -1.460 0.000 1.130 54 F HN 0.194 nan 8.300 nan 0.000 0.584 55 F N -1.210 118.820 119.950 0.133 0.000 2.789 55 F HA 0.180 4.707 4.527 -0.000 0.000 0.320 55 F C 2.050 177.891 175.800 0.069 0.000 1.079 55 F CA -0.069 58.004 58.000 0.121 0.000 1.205 55 F CB 0.094 39.199 39.000 0.174 0.000 1.046 55 F HN -0.156 nan 8.300 nan 0.000 0.586 56 E N 0.628 120.931 120.200 0.171 0.000 2.106 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 56 E C 2.180 178.825 176.600 0.074 0.000 0.984 56 E CA 1.460 57.921 56.400 0.103 0.000 0.806 56 E CB -0.011 29.718 29.700 0.048 0.000 0.750 56 E HN 0.193 nan 8.360 nan 0.000 0.458 57 T N -0.548 114.036 114.554 0.051 0.000 2.714 57 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 57 T C 1.677 176.419 174.700 0.070 0.000 1.036 57 T CA 2.262 64.389 62.100 0.045 0.000 1.148 57 T CB -0.283 68.599 68.868 0.022 0.000 0.856 57 T HN 0.228 nan 8.240 nan 0.000 0.462 58 T N 0.711 115.329 114.554 0.107 0.000 2.901 58 T HA 0.067 4.417 4.350 -0.000 0.000 0.252 58 T C 2.046 176.796 174.700 0.083 0.000 1.035 58 T CA 1.016 63.179 62.100 0.105 0.000 1.142 58 T CB -0.418 68.540 68.868 0.150 0.000 0.869 58 T HN 0.257 nan 8.240 nan 0.000 0.442 59 V N 2.323 122.291 119.914 0.090 0.000 2.380 59 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 59 V C 2.317 178.444 176.094 0.055 0.000 1.063 59 V CA 2.138 64.477 62.300 0.065 0.000 1.055 59 V CB -0.751 31.112 31.823 0.066 0.000 0.657 59 V HN 0.525 nan 8.190 nan 0.000 0.455 60 D N 0.791 121.226 120.400 0.057 0.000 2.078 60 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 60 D C 2.257 178.596 176.300 0.065 0.000 0.990 60 D CA 1.737 55.769 54.000 0.054 0.000 0.827 60 D CB -0.229 40.599 40.800 0.046 0.000 0.975 60 D HN 0.495 nan 8.370 nan 0.000 0.451 61 S N -0.864 114.872 115.700 0.059 0.000 2.537 61 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 61 S C 1.810 176.429 174.600 0.032 0.000 0.981 61 S CA 0.946 59.176 58.200 0.049 0.000 0.948 61 S CB -0.215 63.010 63.200 0.042 0.000 0.759 61 S HN 0.196 nan 8.310 nan 0.000 0.531 62 V N 0.533 120.469 119.914 0.037 0.000 2.685 62 V HA 0.089 4.209 4.120 -0.000 0.000 0.244 62 V C 2.702 178.812 176.094 0.026 0.000 1.054 62 V CA 1.359 63.672 62.300 0.022 0.000 1.076 62 V CB -0.629 31.208 31.823 0.024 0.000 0.725 62 V HN 0.530 nan 8.190 nan 0.000 0.467 63 S N -2.015 113.719 115.700 0.056 0.000 2.453 63 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 63 S C 1.446 176.138 174.600 0.153 0.000 1.005 63 S CA 1.311 59.562 58.200 0.084 0.000 0.949 63 S CB 0.079 63.329 63.200 0.082 0.000 0.774 63 S HN 0.715 nan 8.310 nan 0.000 0.510 64 Y N -0.330 119.932 120.300 -0.063 0.000 3.012 64 Y HA 0.396 4.946 4.550 -0.000 0.000 0.236 64 Y C 0.811 176.572 175.900 -0.231 0.000 1.017 64 Y CA 0.573 58.604 58.100 -0.114 0.000 1.364 64 Y CB 0.407 38.832 38.460 -0.059 0.000 1.491 64 Y HN 0.239 nan 8.280 nan 0.000 0.435 65 G N 1.734 110.453 108.800 -0.136 0.000 2.750 65 G HA2 0.046 4.006 3.960 -0.000 0.000 0.686 65 G HA3 0.046 4.006 3.960 -0.000 0.000 0.686 65 G C -0.410 174.245 174.900 -0.409 0.000 1.395 65 G CA -0.130 44.813 45.100 -0.261 0.000 0.918 65 G HN 0.539 nan 8.290 nan 0.000 0.594 66 K N -0.006 120.249 120.400 -0.242 0.000 2.233 66 K HA 1.016 5.336 4.320 -0.000 0.000 0.239 66 K C 1.775 178.254 176.600 -0.203 0.000 1.064 66 K CA 1.417 57.623 56.287 -0.136 0.000 0.884 66 K CB 0.524 nan 32.500 nan 0.000 1.166 66 K HN 2.855 nan 8.250 nan 0.000 0.512 67 G N -1.280 107.603 108.800 0.138 0.000 2.347 67 G HA2 0.044 4.004 3.960 -0.000 0.000 0.224 67 G HA3 0.044 4.004 3.960 -0.000 0.000 0.224 67 G C 0.133 175.322 174.900 0.482 0.000 1.318 67 G CA 0.349 45.721 45.100 0.453 0.000 1.016 67 G HN 1.003 nan 8.290 nan 0.000 0.469 68 N N -0.357 118.631 118.700 0.481 0.000 2.412 68 N HA 0.113 4.853 4.740 -0.000 0.000 0.184 68 N C 0.843 176.460 175.510 0.178 0.000 1.101 68 N CA -0.185 52.977 53.050 0.187 0.000 0.881 68 N CB 0.196 38.687 38.487 0.006 0.000 0.969 68 N HN 0.515 nan 8.380 nan 0.000 0.459 69 W N 1.380 122.729 121.300 0.081 0.000 2.275 69 W HA -0.033 4.627 4.660 -0.000 0.000 0.353 69 W C 0.299 176.948 176.519 0.217 0.000 1.277 69 W CA -0.026 57.416 57.345 0.161 0.000 1.347 69 W CB 0.121 29.659 29.460 0.130 0.000 1.220 69 W HN -0.077 nan 8.180 nan 0.000 0.613 70 T N 2.383 117.257 114.554 0.533 0.000 2.794 70 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 70 T C 0.206 175.226 174.700 0.534 0.000 0.949 70 T CA -0.235 62.155 62.100 0.484 0.000 1.101 70 T CB 0.570 69.761 68.868 0.538 0.000 0.905 70 T HN 0.193 nan 8.240 nan 0.000 0.516 71 S N 3.295 119.243 115.700 0.412 0.000 2.525 71 S HA 0.158 4.628 4.470 -0.000 0.000 0.285 71 S C 1.019 175.769 174.600 0.249 0.000 1.283 71 S CA -0.661 57.743 58.200 0.340 0.000 1.072 71 S CB 0.193 63.533 63.200 0.234 0.000 0.867 71 S HN 0.876 nan 8.310 nan 0.000 0.492 72 S N 3.034 118.861 115.700 0.211 0.000 2.626 72 S HA 0.768 5.238 4.470 -0.000 0.000 0.257 72 S C 0.018 174.638 174.600 0.033 0.000 1.288 72 S CA -0.326 57.871 58.200 -0.004 0.000 0.980 72 S CB 0.742 63.843 63.200 -0.164 0.000 0.975 72 S HN 1.070 nan 8.310 nan 0.000 0.577 73 A N 0.027 122.839 122.820 -0.012 0.000 2.610 73 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 73 A C -0.192 177.392 177.584 0.000 0.000 1.086 73 A CA -0.796 51.247 52.037 0.010 0.000 0.677 73 A CB 0.360 19.362 19.000 0.004 0.000 1.278 73 A HN 1.631 nan 8.150 nan 0.000 0.414 74 I N -0.559 120.021 120.570 0.016 0.000 2.815 74 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 74 I C 0.993 177.127 176.117 0.029 0.000 1.209 74 I CA 0.401 61.710 61.300 0.015 0.000 1.431 74 I CB 0.678 38.682 38.000 0.007 0.000 1.351 74 I HN 0.907 nan 8.210 nan 0.000 0.585 75 Q N 5.005 124.818 119.800 0.023 0.000 2.137 75 Q HA 0.202 4.542 4.340 -0.000 0.000 0.198 75 Q C 1.029 177.045 176.000 0.027 0.000 0.960 75 Q CA 0.975 56.814 55.803 0.060 0.000 0.847 75 Q CB -0.057 28.697 28.738 0.027 0.000 0.915 75 Q HN 1.160 nan 8.270 nan 0.000 0.448 76 G N 0.379 109.152 108.800 -0.046 0.000 2.828 76 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.463 76 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.463 76 G C -2.389 172.342 174.900 -0.281 0.000 1.394 76 G CA -0.233 44.763 45.100 -0.175 0.000 0.862 76 G HN 0.310 nan 8.290 nan 0.000 0.540 77 P HA 0.370 nan 4.420 nan 0.000 0.263 77 P C 0.391 177.227 177.300 -0.774 0.000 1.448 77 P CA 0.222 62.946 63.100 -0.628 0.000 0.983 77 P CB 0.019 31.279 31.700 -0.732 0.000 1.481 78 F N -1.445 118.189 119.950 -0.527 0.000 2.683 78 F HA 0.316 4.843 4.527 -0.000 0.000 0.306 78 F C 0.714 176.218 175.800 -0.493 0.000 1.102 78 F CA -1.745 55.665 58.000 -0.984 0.000 1.244 78 F CB -0.548 37.714 39.000 -1.230 0.000 1.029 78 F HN -0.176 nan 8.300 nan 0.000 0.545 79 F N 2.314 122.035 119.950 -0.382 0.000 2.459 79 F HA 0.444 4.971 4.527 -0.000 0.000 0.346 79 F C 0.160 175.691 175.800 -0.448 0.000 1.128 79 F CA -0.375 57.105 58.000 -0.867 0.000 1.268 79 F CB 0.538 39.038 39.000 -0.833 0.000 1.161 79 F HN -0.329 nan 8.300 nan 0.000 0.583 80 K N 4.769 124.276 120.400 -1.488 0.000 2.463 80 K HA 0.200 4.520 4.320 -0.000 0.000 0.255 80 K C -0.547 175.222 176.600 -1.386 0.000 0.942 80 K CA -0.623 55.008 56.287 -1.093 0.000 0.814 80 K CB 1.546 33.666 32.500 -0.633 0.000 1.122 80 K HN 0.679 nan 8.250 nan 0.000 0.425 81 E N -0.085 119.535 120.200 -0.967 0.000 2.408 81 E HA 0.154 4.504 4.350 -0.000 0.000 0.259 81 E C 0.552 176.973 176.600 -0.297 0.000 1.110 81 E CA 0.557 56.632 56.400 -0.543 0.000 0.929 81 E CB 0.559 30.105 29.700 -0.256 0.000 0.971 81 E HN 0.796 nan 8.360 nan 0.000 0.438 82 G N 1.080 109.752 108.800 -0.214 0.000 2.246 82 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.273 82 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.273 82 G C 0.356 174.956 174.900 -0.500 0.000 1.055 82 G CA 0.283 45.258 45.100 -0.208 0.000 0.851 82 G HN 0.686 nan 8.290 nan 0.000 0.500 83 A N 0.436 122.941 122.820 -0.525 0.000 2.386 83 A HA 0.714 5.034 4.320 -0.000 0.000 0.248 83 A C -1.058 176.195 177.584 -0.552 0.000 1.082 83 A CA -0.653 50.909 52.037 -0.790 0.000 0.789 83 A CB 0.405 19.235 19.000 -0.283 0.000 1.025 83 A HN 0.349 nan 8.150 nan 0.000 0.490 84 P HA 0.100 nan 4.420 nan 0.000 0.276 84 P C -0.568 176.652 177.300 -0.133 0.000 1.235 84 P CA -0.290 62.654 63.100 -0.261 0.000 0.772 84 P CB 0.651 32.246 31.700 -0.176 0.000 0.871 85 L N 5.392 126.560 121.223 -0.092 0.000 2.369 85 L HA 0.224 4.564 4.340 -0.000 0.000 0.279 85 L C -0.594 176.264 176.870 -0.020 0.000 1.108 85 L CA -0.140 54.673 54.840 -0.045 0.000 0.852 85 L CB -0.646 41.392 42.059 -0.034 0.000 1.169 85 L HN 0.292 nan 8.230 nan 0.000 0.452 86 L N 5.107 126.330 121.223 -0.001 0.000 2.317 86 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 86 L C 0.763 177.653 176.870 0.033 0.000 1.024 86 L CA -0.362 54.490 54.840 0.020 0.000 0.810 86 L CB 1.591 43.671 42.059 0.034 0.000 1.240 86 L HN 0.643 nan 8.230 nan 0.000 0.427 87 T N -2.153 112.421 114.554 0.032 0.000 3.475 87 T HA 0.252 4.602 4.350 -0.000 0.000 0.310 87 T C 0.622 175.341 174.700 0.033 0.000 0.963 87 T CA -0.178 61.942 62.100 0.034 0.000 0.985 87 T CB 0.235 69.118 68.868 0.026 0.000 1.198 87 T HN 0.692 nan 8.240 nan 0.000 0.508 88 G N 1.109 109.931 108.800 0.036 0.000 2.690 88 G HA2 0.237 4.197 3.960 -0.000 0.000 0.239 88 G HA3 0.237 4.197 3.960 -0.000 0.000 0.239 88 G C 0.768 175.682 174.900 0.023 0.000 1.233 88 G CA -0.424 44.696 45.100 0.033 0.000 0.847 88 G HN 0.234 nan 8.290 nan 0.000 0.588 89 K N 0.519 120.931 120.400 0.019 0.000 2.076 89 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 89 K C 0.314 176.903 176.600 -0.017 0.000 1.051 89 K CA 1.063 57.356 56.287 0.009 0.000 0.949 89 K CB -0.568 31.941 32.500 0.015 0.000 0.726 89 K HN 0.362 nan 8.250 nan 0.000 0.443 90 P HA 0.016 nan 4.420 nan 0.000 0.216 90 P C -0.708 176.437 177.300 -0.257 0.000 1.153 90 P CA 0.825 63.837 63.100 -0.147 0.000 0.844 90 P CB 0.190 31.877 31.700 -0.021 0.000 0.787 91 A N -1.140 121.635 122.820 -0.075 0.000 2.225 91 A HA 0.004 4.324 4.320 -0.000 0.000 0.254 91 A C 0.030 177.677 177.584 0.105 0.000 1.329 91 A CA 0.167 52.216 52.037 0.020 0.000 0.692 91 A CB -2.351 16.680 19.000 0.051 0.000 1.195 91 A HN 0.192 nan 8.150 nan 0.000 0.297 92 T N 3.500 118.136 114.554 0.137 0.000 2.855 92 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 92 T C 0.638 175.441 174.700 0.172 0.000 1.007 92 T CA -0.661 61.567 62.100 0.212 0.000 1.009 92 T CB 1.303 70.292 68.868 0.201 0.000 0.983 92 T HN 0.639 nan 8.240 nan 0.000 0.455 93 L N 4.686 126.030 121.223 0.201 0.000 2.485 93 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 93 L C -1.642 175.288 176.870 0.099 0.000 1.207 93 L CA -1.624 53.285 54.840 0.116 0.000 0.855 93 L CB 0.293 42.423 42.059 0.119 0.000 1.114 93 L HN 0.367 nan 8.230 nan 0.000 0.485 94 P HA 0.047 nan 4.420 nan 0.000 0.266 94 P C -0.857 176.471 177.300 0.047 0.000 1.215 94 P CA 0.272 63.410 63.100 0.064 0.000 0.763 94 P CB 0.562 32.306 31.700 0.072 0.000 0.806 95 M N 1.918 121.542 119.600 0.040 0.000 2.575 95 M HA 0.570 5.050 4.480 -0.000 0.000 0.284 95 M C -0.106 176.200 176.300 0.011 0.000 1.253 95 M CA -1.294 54.018 55.300 0.019 0.000 0.861 95 M CB 2.781 35.400 32.600 0.031 0.000 1.733 95 M HN 0.085 nan 8.290 nan 0.000 0.462 96 R N 1.620 122.116 120.500 -0.006 0.000 2.637 96 R HA 0.698 5.038 4.340 -0.000 0.000 0.269 96 R C -0.172 176.126 176.300 -0.002 0.000 1.089 96 R CA -0.109 55.985 56.100 -0.010 0.000 1.177 96 R CB 0.229 30.515 30.300 -0.024 0.000 1.091 96 R HN 0.826 nan 8.270 nan 0.000 0.540 97 A N 1.764 124.584 122.820 -0.001 0.000 2.540 97 A HA 0.039 4.359 4.320 -0.000 0.000 0.239 97 A C -0.011 177.571 177.584 -0.004 0.000 1.061 97 A CA 0.445 52.483 52.037 0.003 0.000 0.758 97 A CB -0.197 18.805 19.000 0.003 0.000 0.991 97 A HN 0.898 nan 8.150 nan 0.000 0.502 98 D N 0.137 120.535 120.400 -0.003 0.000 2.882 98 D HA -0.123 4.517 4.640 -0.000 0.000 0.229 98 D C 0.012 176.301 176.300 -0.020 0.000 1.167 98 D CA 1.407 55.400 54.000 -0.012 0.000 0.759 98 D CB -1.094 39.700 40.800 -0.010 0.000 1.088 98 D HN 0.739 nan 8.370 nan 0.000 0.425 99 E N 0.880 121.069 120.200 -0.019 0.000 2.966 99 E HA -0.063 4.287 4.350 -0.000 0.000 0.254 99 E C -1.702 174.878 176.600 -0.032 0.000 0.923 99 E CA -0.237 56.149 56.400 -0.022 0.000 0.960 99 E CB 0.404 30.096 29.700 -0.013 0.000 0.901 99 E HN 0.274 nan 8.360 nan 0.000 0.525 100 P HA 0.177 nan 4.420 nan 0.000 0.271 100 P C 0.253 177.527 177.300 -0.044 0.000 1.233 100 P CA 0.091 63.171 63.100 -0.033 0.000 0.789 100 P CB 0.678 32.364 31.700 -0.023 0.000 0.951 101 G N 0.843 109.610 108.800 -0.055 0.000 2.663 101 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 101 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 101 G C -1.304 173.525 174.900 -0.119 0.000 1.288 101 G CA -0.800 44.256 45.100 -0.074 0.000 0.836 101 G HN 0.534 nan 8.290 nan 0.000 0.584 102 D N 0.835 121.149 120.400 -0.144 0.000 2.372 102 D HA 0.377 5.017 4.640 -0.000 0.000 0.243 102 D C 1.209 177.330 176.300 -0.299 0.000 1.121 102 D CA 0.013 53.891 54.000 -0.202 0.000 0.898 102 D CB 0.549 41.243 40.800 -0.177 0.000 1.202 102 D HN 0.445 nan 8.370 nan 0.000 0.428 103 R N 1.180 121.382 120.500 -0.498 0.000 2.641 103 R HA 0.412 4.752 4.340 -0.000 0.000 0.269 103 R C 0.202 176.115 176.300 -0.644 0.000 1.074 103 R CA -0.225 55.384 56.100 -0.818 0.000 1.133 103 R CB 0.784 30.049 30.300 -1.724 0.000 1.029 103 R HN 0.560 nan 8.270 nan 0.000 0.488 104 M N 1.455 120.759 119.600 -0.494 0.000 2.378 104 M HA 0.368 4.848 4.480 -0.000 0.000 0.289 104 M C -1.393 174.933 176.300 0.043 0.000 1.136 104 M CA -0.657 54.557 55.300 -0.143 0.000 0.917 104 M CB 2.677 35.210 32.600 -0.112 0.000 1.669 104 M HN 0.539 nan 8.290 nan 0.000 0.461 105 R N 3.813 124.439 120.500 0.210 0.000 2.494 105 R HA 0.603 4.943 4.340 -0.000 0.000 0.305 105 R C -2.307 174.062 176.300 0.114 0.000 0.959 105 R CA -0.394 55.850 56.100 0.239 0.000 0.864 105 R CB 1.565 32.005 30.300 0.233 0.000 1.159 105 R HN 0.764 nan 8.270 nan 0.000 0.446 106 F N 3.671 123.486 119.950 -0.226 0.000 2.482 106 F HA 0.513 5.040 4.527 -0.000 0.000 0.331 106 F C -0.854 174.846 175.800 -0.167 0.000 1.115 106 F CA -0.151 57.658 58.000 -0.318 0.000 0.955 106 F CB 1.909 40.428 39.000 -0.802 0.000 1.136 106 F HN 0.612 nan 8.300 nan 0.000 0.452 107 T N 1.919 115.976 114.554 -0.828 0.000 2.901 107 T HA 0.988 5.338 4.350 -0.000 0.000 0.293 107 T C -0.312 173.912 174.700 -0.794 0.000 1.084 107 T CA -0.427 61.343 62.100 -0.550 0.000 1.008 107 T CB 1.636 70.354 68.868 -0.250 0.000 1.170 107 T HN 1.192 nan 8.240 nan 0.000 0.509 108 G N 0.407 109.032 108.800 -0.291 0.000 2.360 108 G HA2 0.544 4.504 3.960 -0.000 0.000 0.276 108 G HA3 0.544 4.504 3.960 -0.000 0.000 0.276 108 G C -1.428 173.514 174.900 0.070 0.000 1.256 108 G CA -0.306 44.715 45.100 -0.130 0.000 0.890 108 G HN 1.448 nan 8.290 nan 0.000 0.486 109 S N -1.628 114.164 115.700 0.154 0.000 2.588 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 109 S C -1.221 173.537 174.600 0.264 0.000 1.130 109 S CA -0.747 57.545 58.200 0.154 0.000 0.855 109 S CB 2.028 65.255 63.200 0.045 0.000 1.116 109 S HN 1.357 nan 8.310 nan 0.000 0.472 110 V N 1.965 121.985 119.914 0.177 0.000 2.289 110 V HA 0.474 4.594 4.120 -0.000 0.000 0.272 110 V C -0.102 176.011 176.094 0.032 0.000 1.026 110 V CA -0.523 61.861 62.300 0.140 0.000 0.807 110 V CB 0.110 31.984 31.823 0.084 0.000 1.044 110 V HN 0.783 nan 8.190 nan 0.000 0.443 111 R N 1.846 122.360 120.500 0.025 0.000 2.828 111 R HA 0.619 4.959 4.340 -0.000 0.000 0.264 111 R C -0.575 175.695 176.300 -0.049 0.000 1.022 111 R CA -0.883 55.204 56.100 -0.022 0.000 1.021 111 R CB 1.890 32.184 30.300 -0.010 0.000 1.163 111 R HN 0.730 nan 8.270 nan 0.000 0.494 112 D N -0.543 119.824 120.400 -0.056 0.000 2.469 112 D HA 0.060 4.700 4.640 -0.000 0.000 0.278 112 D C 0.687 176.975 176.300 -0.020 0.000 1.231 112 D CA -0.382 53.608 54.000 -0.018 0.000 1.075 112 D CB -0.039 40.833 40.800 0.120 0.000 1.121 112 D HN 0.256 nan 8.370 nan 0.000 0.571 113 T N -0.705 113.824 114.554 -0.042 0.000 2.652 113 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 113 T C 1.917 176.579 174.700 -0.063 0.000 1.039 113 T CA 2.083 64.120 62.100 -0.105 0.000 1.153 113 T CB -0.550 68.200 68.868 -0.198 0.000 0.863 113 T HN 0.428 nan 8.240 nan 0.000 0.428 114 S N -0.127 115.554 115.700 -0.033 0.000 2.442 114 S HA 0.123 4.593 4.470 -0.000 0.000 0.236 114 S C 1.814 176.404 174.600 -0.016 0.000 1.007 114 S CA 1.045 59.233 58.200 -0.021 0.000 0.965 114 S CB -0.285 62.913 63.200 -0.003 0.000 0.773 114 S HN 0.817 nan 8.310 nan 0.000 0.504 115 G N 1.062 109.854 108.800 -0.014 0.000 2.184 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 115 G C 0.281 175.179 174.900 -0.004 0.000 0.995 115 G CA 0.079 45.171 45.100 -0.014 0.000 0.651 115 G HN 0.740 nan 8.290 nan 0.000 0.511 116 T N 1.406 115.964 114.554 0.008 0.000 2.752 116 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 116 T C -1.956 172.747 174.700 0.006 0.000 0.923 116 T CA -1.196 60.913 62.100 0.016 0.000 1.112 116 T CB 1.211 70.101 68.868 0.037 0.000 0.884 116 T HN 0.077 nan 8.240 nan 0.000 0.525 117 P HA 0.192 nan 4.420 nan 0.000 0.265 117 P C -0.418 176.869 177.300 -0.022 0.000 1.193 117 P CA -0.105 62.990 63.100 -0.007 0.000 0.765 117 P CB 0.226 31.930 31.700 0.007 0.000 0.823 118 I N 2.490 123.018 120.570 -0.070 0.000 2.276 118 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 118 I C 1.662 177.752 176.117 -0.045 0.000 1.109 118 I CA -0.055 61.174 61.300 -0.119 0.000 1.229 118 I CB 0.183 37.968 38.000 -0.359 0.000 1.452 118 I HN 0.394 nan 8.210 nan 0.000 0.497 119 T N 0.514 115.069 114.554 0.002 0.000 2.915 119 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 119 T C 1.769 176.483 174.700 0.023 0.000 1.071 119 T CA 0.981 63.093 62.100 0.019 0.000 1.132 119 T CB -0.228 68.657 68.868 0.028 0.000 0.878 119 T HN 0.643 nan 8.240 nan 0.000 0.479 120 G N 1.070 109.889 108.800 0.031 0.000 2.956 120 G HA2 0.462 4.422 3.960 -0.000 0.000 0.207 120 G HA3 0.462 4.422 3.960 -0.000 0.000 0.207 120 G C 0.507 175.425 174.900 0.030 0.000 1.162 120 G CA -0.019 45.106 45.100 0.043 0.000 0.796 120 G HN 0.851 nan 8.290 nan 0.000 0.527 121 A N -0.139 122.683 122.820 0.003 0.000 2.425 121 A HA 0.581 4.901 4.320 -0.000 0.000 0.249 121 A C -0.415 177.172 177.584 0.005 0.000 1.084 121 A CA -0.056 51.975 52.037 -0.010 0.000 0.781 121 A CB 1.022 19.999 19.000 -0.037 0.000 1.019 121 A HN 0.272 nan 8.150 nan 0.000 0.490 122 V N 3.486 123.400 119.914 0.001 0.000 2.531 122 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 122 V C -0.325 175.763 176.094 -0.011 0.000 1.034 122 V CA -0.247 62.056 62.300 0.005 0.000 0.865 122 V CB 1.408 33.238 31.823 0.011 0.000 0.995 122 V HN 0.833 nan 8.190 nan 0.000 0.424 123 I N 2.072 122.635 120.570 -0.012 0.000 2.382 123 I HA 0.549 4.719 4.170 -0.000 0.000 0.285 123 I C -0.369 175.748 176.117 0.001 0.000 1.007 123 I CA -0.089 61.188 61.300 -0.039 0.000 1.142 123 I CB 1.186 39.122 38.000 -0.107 0.000 1.289 123 I HN 0.476 nan 8.210 nan 0.000 0.453 124 D N 6.684 127.120 120.400 0.061 0.000 2.351 124 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 124 D C -0.598 175.845 176.300 0.238 0.000 1.137 124 D CA 0.320 54.431 54.000 0.186 0.000 0.879 124 D CB 2.359 43.358 40.800 0.331 0.000 1.181 124 D HN 0.462 nan 8.370 nan 0.000 0.448 125 V N 4.089 124.129 119.914 0.210 0.000 2.638 125 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 125 V C -1.802 174.529 176.094 0.397 0.000 1.052 125 V CA -0.670 61.728 62.300 0.163 0.000 0.885 125 V CB 1.498 33.147 31.823 -0.290 0.000 0.999 125 V HN 0.670 nan 8.190 nan 0.000 0.424 126 W N 6.852 128.280 121.300 0.213 0.000 3.127 126 W HA 0.941 5.601 4.660 -0.000 0.000 0.330 126 W C -1.236 175.573 176.519 0.482 0.000 1.187 126 W CA -0.353 57.169 57.345 0.295 0.000 1.198 126 W CB 0.972 30.649 29.460 0.362 0.000 1.408 126 W HN 1.091 nan 8.180 nan 0.000 0.529 127 H N 0.164 119.466 119.070 0.386 0.000 2.967 127 H HA 0.496 5.051 4.556 -0.000 0.000 0.318 127 H C -1.028 174.156 175.328 -0.240 0.000 1.375 127 H CA -0.571 55.551 56.048 0.124 0.000 1.132 127 H CB 0.980 30.723 29.762 -0.032 0.000 1.848 127 H HN 0.660 nan 8.280 nan 0.000 0.524 128 S N 0.561 116.014 115.700 -0.412 0.000 2.614 128 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 128 S C 0.537 175.046 174.600 -0.152 0.000 1.303 128 S CA 0.083 57.883 58.200 -0.666 0.000 1.000 128 S CB 0.925 63.753 63.200 -0.621 0.000 0.935 128 S HN 0.844 nan 8.310 nan 0.000 0.551 129 T N -0.128 114.313 114.554 -0.188 0.000 2.754 129 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 129 T C 0.954 175.650 174.700 -0.007 0.000 0.997 129 T CA -0.233 61.829 62.100 -0.064 0.000 0.982 129 T CB -0.126 68.691 68.868 -0.085 0.000 1.027 129 T HN 0.652 nan 8.240 nan 0.000 0.529 130 N N 0.080 118.786 118.700 0.010 0.000 2.272 130 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 130 N C 1.360 176.893 175.510 0.038 0.000 1.014 130 N CA 1.175 54.238 53.050 0.022 0.000 0.870 130 N CB -0.338 38.151 38.487 0.003 0.000 0.975 130 N HN 0.768 nan 8.380 nan 0.000 0.433 131 D N -1.778 118.630 120.400 0.012 0.000 2.323 131 D HA 0.158 4.798 4.640 -0.000 0.000 0.209 131 D C 0.744 177.057 176.300 0.023 0.000 0.973 131 D CA 0.950 54.960 54.000 0.017 0.000 0.874 131 D CB 0.072 40.864 40.800 -0.013 0.000 0.930 131 D HN 0.311 nan 8.370 nan 0.000 0.521 132 G N 0.234 109.033 108.800 -0.001 0.000 2.141 132 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.195 132 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.195 132 G C -0.359 174.413 174.900 -0.213 0.000 1.012 132 G CA -0.407 44.691 45.100 -0.003 0.000 0.696 132 G HN 0.368 nan 8.290 nan 0.000 0.508 133 N N -0.756 117.797 118.700 -0.244 0.000 2.269 133 N HA 0.646 5.386 4.740 -0.000 0.000 0.304 133 N C -1.076 174.244 175.510 -0.318 0.000 1.072 133 N CA -0.766 52.132 53.050 -0.254 0.000 0.802 133 N CB 1.346 39.748 38.487 -0.142 0.000 1.348 133 N HN 0.155 nan 8.380 nan 0.000 0.484 134 Y N 0.775 120.917 120.300 -0.264 0.000 2.330 134 Y HA 0.205 4.755 4.550 -0.000 0.000 0.336 134 Y C 0.859 176.748 175.900 -0.018 0.000 1.036 134 Y CA -0.820 57.215 58.100 -0.108 0.000 1.125 134 Y CB 1.140 39.523 38.460 -0.130 0.000 1.194 134 Y HN 0.466 nan 8.280 nan 0.000 0.469 135 S N 1.864 117.641 115.700 0.127 0.000 2.558 135 S HA 0.008 4.478 4.470 -0.000 0.000 0.287 135 S C 0.070 174.714 174.600 0.073 0.000 1.321 135 S CA -0.082 58.096 58.200 -0.037 0.000 1.048 135 S CB -0.059 63.051 63.200 -0.150 0.000 0.844 135 S HN 0.786 nan 8.310 nan 0.000 0.512 136 F N -1.348 118.475 119.950 -0.212 0.000 2.496 136 F HA -0.203 4.324 4.527 -0.000 0.000 0.523 136 F C 0.528 175.883 175.800 -0.742 0.000 0.526 136 F CA 1.339 59.035 58.000 -0.508 0.000 1.272 136 F CB -1.802 36.792 39.000 -0.677 0.000 1.968 136 F HN 0.641 nan 8.300 nan 0.000 0.263 137 F N 0.017 119.961 119.950 -0.009 0.000 2.835 137 F HA 0.585 5.112 4.527 -0.000 0.000 0.342 137 F C 0.342 176.063 175.800 -0.132 0.000 1.202 137 F CA 0.193 58.142 58.000 -0.085 0.000 1.240 137 F CB 1.337 40.188 39.000 -0.248 0.000 1.005 137 F HN -0.085 nan 8.300 nan 0.000 0.507 138 S N -0.132 115.555 115.700 -0.022 0.000 2.563 138 S HA 0.349 4.819 4.470 -0.000 0.000 0.279 138 S C -2.321 172.233 174.600 -0.078 0.000 1.155 138 S CA -0.936 57.236 58.200 -0.048 0.000 0.928 138 S CB 1.456 64.618 63.200 -0.063 0.000 1.107 138 S HN -0.115 nan 8.310 nan 0.000 0.462 139 P HA 0.033 nan 4.420 nan 0.000 0.218 139 P C 1.126 178.382 177.300 -0.072 0.000 1.148 139 P CA 1.281 64.341 63.100 -0.066 0.000 0.822 139 P CB 0.089 31.761 31.700 -0.047 0.000 0.784 140 A N -1.584 121.196 122.820 -0.067 0.000 2.239 140 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 140 A C 0.822 178.356 177.584 -0.083 0.000 1.171 140 A CA 0.733 52.730 52.037 -0.066 0.000 0.768 140 A CB -0.802 18.164 19.000 -0.056 0.000 0.790 140 A HN 0.163 nan 8.150 nan 0.000 0.478 141 L N -0.177 120.982 121.223 -0.106 0.000 2.401 141 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 141 L C -2.642 174.115 176.870 -0.189 0.000 0.991 141 L CA -2.449 52.308 54.840 -0.138 0.000 0.818 141 L CB 2.291 44.266 42.059 -0.140 0.000 1.321 141 L HN -0.086 nan 8.230 nan 0.000 0.413 142 P HA -0.041 nan 4.420 nan 0.000 0.265 142 P C -0.787 176.240 177.300 -0.454 0.000 1.187 142 P CA -0.037 62.905 63.100 -0.264 0.000 0.766 142 P CB 0.467 32.032 31.700 -0.226 0.000 0.820 143 D N 3.119 123.220 120.400 -0.498 0.000 2.934 143 D HA 0.054 4.694 4.640 -0.000 0.000 0.237 143 D C 0.147 175.756 176.300 -1.152 0.000 1.158 143 D CA 0.520 53.999 54.000 -0.869 0.000 0.971 143 D CB 0.082 40.629 40.800 -0.423 0.000 1.123 143 D HN 0.269 nan 8.370 nan 0.000 0.467 144 Q N 0.119 119.221 119.800 -1.164 0.000 2.495 144 Q HA 0.222 4.562 4.340 -0.000 0.000 0.287 144 Q C -0.579 175.039 176.000 -0.636 0.000 1.078 144 Q CA -0.900 54.481 55.803 -0.703 0.000 0.793 144 Q CB 1.144 29.706 28.738 -0.294 0.000 1.459 144 Q HN 0.174 nan 8.270 nan 0.000 0.422 145 Y N 1.164 121.454 120.300 -0.016 0.000 2.697 145 Y HA 0.233 4.783 4.550 -0.000 0.000 0.349 145 Y C 0.149 176.051 175.900 0.002 0.000 1.120 145 Y CA 0.341 58.505 58.100 0.107 0.000 1.468 145 Y CB -0.008 38.531 38.460 0.130 0.000 1.182 145 Y HN 0.210 nan 8.280 nan 0.000 0.525 146 L N 4.070 125.354 121.223 0.101 0.000 2.436 146 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 146 L C -0.103 176.783 176.870 0.027 0.000 0.974 146 L CA -1.054 53.804 54.840 0.031 0.000 0.826 146 L CB 2.026 44.054 42.059 -0.050 0.000 1.291 146 L HN 0.569 nan 8.230 nan 0.000 0.406 147 L N 1.627 122.837 121.223 -0.022 0.000 3.858 147 L HA -0.275 4.065 4.340 -0.000 0.000 0.425 147 L C -0.221 176.644 176.870 -0.007 0.000 1.177 147 L CA 0.773 55.521 54.840 -0.153 0.000 0.943 147 L CB -1.818 39.959 42.059 -0.469 0.000 1.861 147 L HN 0.719 nan 8.230 nan 0.000 0.985 148 R N -0.400 120.178 120.500 0.130 0.000 2.621 148 R HA 0.829 5.169 4.340 -0.000 0.000 0.284 148 R C 0.165 176.543 176.300 0.130 0.000 0.998 148 R CA -0.170 56.074 56.100 0.240 0.000 0.895 148 R CB 2.223 32.759 30.300 0.394 0.000 1.195 148 R HN 0.117 nan 8.270 nan 0.000 0.450 149 G N 1.388 110.235 108.800 0.078 0.000 2.466 149 G HA2 0.352 4.312 3.960 -0.000 0.000 0.291 149 G HA3 0.352 4.312 3.960 -0.000 0.000 0.291 149 G C -1.595 173.290 174.900 -0.026 0.000 1.460 149 G CA -0.936 44.153 45.100 -0.017 0.000 0.791 149 G HN 0.327 nan 8.290 nan 0.000 0.505 150 R N -0.455 120.018 120.500 -0.045 0.000 2.534 150 R HA 0.720 5.060 4.340 -0.000 0.000 0.301 150 R C -1.279 175.014 176.300 -0.012 0.000 0.961 150 R CA -0.773 55.312 56.100 -0.025 0.000 0.871 150 R CB 2.636 32.916 30.300 -0.033 0.000 1.170 150 R HN 0.327 nan 8.270 nan 0.000 0.446 151 V N 3.361 123.279 119.914 0.007 0.000 2.656 151 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 151 V C -0.612 175.517 176.094 0.058 0.000 1.051 151 V CA -0.775 61.556 62.300 0.051 0.000 0.893 151 V CB 2.595 34.481 31.823 0.104 0.000 0.999 151 V HN 0.434 nan 8.190 nan 0.000 0.426 152 V N 6.907 126.860 119.914 0.066 0.000 2.459 152 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 152 V C -2.058 174.082 176.094 0.077 0.000 1.029 152 V CA -1.592 60.742 62.300 0.057 0.000 0.874 152 V CB 2.198 34.045 31.823 0.040 0.000 0.985 152 V HN 0.800 nan 8.190 nan 0.000 0.438 153 P HA 0.296 nan 4.420 nan 0.000 0.274 153 P C -0.393 176.944 177.300 0.062 0.000 1.231 153 P CA -0.174 62.975 63.100 0.083 0.000 0.790 153 P CB 0.879 32.622 31.700 0.072 0.000 0.951 154 A N 1.800 124.657 122.820 0.062 0.000 2.448 154 A HA 0.030 4.350 4.320 -0.000 0.000 0.239 154 A C 1.498 179.104 177.584 0.037 0.000 1.080 154 A CA 0.130 52.195 52.037 0.045 0.000 0.779 154 A CB -0.334 18.691 19.000 0.042 0.000 1.026 154 A HN 0.716 nan 8.150 nan 0.000 0.499 155 E N 0.387 120.604 120.200 0.030 0.000 2.331 155 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 155 E C 0.642 177.255 176.600 0.022 0.000 1.008 155 E CA 1.634 58.050 56.400 0.025 0.000 0.843 155 E CB -0.052 29.662 29.700 0.022 0.000 0.761 155 E HN 0.701 nan 8.360 nan 0.000 0.507 156 D N -0.904 119.510 120.400 0.022 0.000 2.339 156 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 156 D C 1.391 177.704 176.300 0.021 0.000 1.050 156 D CA 0.631 54.641 54.000 0.018 0.000 0.856 156 D CB 0.492 41.300 40.800 0.014 0.000 0.922 156 D HN 0.359 nan 8.370 nan 0.000 0.518 157 G N 0.809 109.627 108.800 0.030 0.000 2.475 157 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.209 157 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.209 157 G C 0.445 175.384 174.900 0.065 0.000 1.127 157 G CA 0.180 45.303 45.100 0.039 0.000 0.681 157 G HN 0.731 nan 8.290 nan 0.000 0.517 158 S N 1.835 117.567 115.700 0.055 0.000 2.558 158 S HA 0.460 4.930 4.470 -0.000 0.000 0.287 158 S C 0.471 175.135 174.600 0.106 0.000 1.321 158 S CA 0.554 58.794 58.200 0.066 0.000 1.048 158 S CB 0.710 63.930 63.200 0.033 0.000 0.844 158 S HN 1.596 nan 8.310 nan 0.000 0.512 159 I N -1.966 118.693 120.570 0.148 0.000 2.828 159 I HA 0.792 4.962 4.170 -0.000 0.000 0.302 159 I C -0.648 175.599 176.117 0.216 0.000 1.101 159 I CA -0.908 60.528 61.300 0.227 0.000 1.031 159 I CB 2.215 40.434 38.000 0.365 0.000 1.231 159 I HN 0.773 nan 8.210 nan 0.000 0.427 160 E N 4.126 124.482 120.200 0.260 0.000 2.335 160 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 160 E C -2.117 174.689 176.600 0.342 0.000 0.918 160 E CA -0.579 55.953 56.400 0.221 0.000 0.765 160 E CB 2.753 32.515 29.700 0.103 0.000 1.218 160 E HN 0.632 nan 8.360 nan 0.000 0.425 161 F N 0.214 120.363 119.950 0.332 0.000 2.631 161 F HA 0.562 5.089 4.527 -0.000 0.000 0.308 161 F C -1.329 174.735 175.800 0.439 0.000 1.097 161 F CA -0.829 57.331 58.000 0.267 0.000 0.952 161 F CB 1.176 40.321 39.000 0.242 0.000 1.307 161 F HN 0.369 nan 8.300 nan 0.000 0.450 162 H N 0.573 119.909 119.070 0.444 0.000 2.529 162 H HA 0.782 5.338 4.556 -0.000 0.000 0.348 162 H C -0.652 174.912 175.328 0.394 0.000 1.152 162 H CA -0.955 55.310 56.048 0.362 0.000 1.202 162 H CB 2.134 32.123 29.762 0.378 0.000 1.562 162 H HN 0.830 nan 8.280 nan 0.000 0.515 163 S N 0.449 116.366 115.700 0.362 0.000 2.815 163 S HA 0.355 4.824 4.470 -0.000 0.000 0.296 163 S C -1.561 173.079 174.600 0.066 0.000 1.224 163 S CA -0.611 57.768 58.200 0.297 0.000 0.938 163 S CB 0.672 64.192 63.200 0.533 0.000 1.285 163 S HN 0.533 nan 8.310 nan 0.000 0.549 164 I N 0.608 121.242 120.570 0.106 0.000 2.676 164 I HA 0.667 4.837 4.170 -0.000 0.000 0.309 164 I C 0.249 176.317 176.117 -0.082 0.000 0.990 164 I CA -0.694 60.587 61.300 -0.032 0.000 1.168 164 I CB 0.698 38.697 38.000 -0.002 0.000 1.343 164 I HN 0.525 nan 8.210 nan 0.000 0.482 165 R N 3.137 123.530 120.500 -0.178 0.000 2.370 165 R HA 0.332 4.672 4.340 -0.000 0.000 0.309 165 R C -2.369 173.799 176.300 -0.220 0.000 1.059 165 R CA -1.362 54.572 56.100 -0.277 0.000 0.981 165 R CB 0.285 30.383 30.300 -0.336 0.000 0.972 165 R HN 0.485 nan 8.270 nan 0.000 0.437 166 P HA -0.015 nan 4.420 nan 0.000 0.269 166 P C -0.820 176.477 177.300 -0.005 0.000 1.215 166 P CA -0.248 62.796 63.100 -0.094 0.000 0.780 166 P CB 0.858 32.491 31.700 -0.112 0.000 0.898 167 V N -0.824 119.131 119.914 0.068 0.000 3.126 167 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 167 V C -2.765 173.439 176.094 0.183 0.000 1.138 167 V CA -3.327 59.038 62.300 0.107 0.000 1.034 167 V CB 1.259 33.132 31.823 0.083 0.000 1.075 167 V HN 0.239 nan 8.190 nan 0.000 0.442 168 P HA 0.278 nan 4.420 nan 0.000 0.264 168 P C -1.459 176.071 177.300 0.383 0.000 1.193 168 P CA 0.510 63.751 63.100 0.235 0.000 0.763 168 P CB -0.212 31.673 31.700 0.309 0.000 0.810 169 Y N -0.482 120.022 120.300 0.341 0.000 2.598 169 Y HA 0.667 5.217 4.550 -0.000 0.000 0.340 169 Y C -0.106 175.773 175.900 -0.035 0.000 1.038 169 Y CA -1.772 56.440 58.100 0.187 0.000 1.100 169 Y CB 1.189 39.713 38.460 0.106 0.000 1.281 169 Y HN 0.251 nan 8.280 nan 0.000 0.488 170 E N 1.532 121.635 120.200 -0.162 0.000 2.166 170 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 170 E C -1.183 175.348 176.600 -0.115 0.000 0.941 170 E CA -0.873 55.194 56.400 -0.556 0.000 0.784 170 E CB 1.234 30.255 29.700 -1.132 0.000 1.115 170 E HN 0.686 nan 8.360 nan 0.000 0.399 171 I N 6.085 126.616 120.570 -0.065 0.000 2.471 171 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 171 I C -2.051 174.023 176.117 -0.071 0.000 1.079 171 I CA -1.818 59.489 61.300 0.013 0.000 1.398 171 I CB 0.494 38.503 38.000 0.015 0.000 1.403 171 I HN 0.307 nan 8.210 nan 0.000 0.530 172 P HA -0.062 nan 4.420 nan 0.000 0.258 172 P C 0.726 177.991 177.300 -0.059 0.000 1.172 172 P CA 0.320 63.387 63.100 -0.055 0.000 0.762 172 P CB 0.469 32.161 31.700 -0.014 0.000 0.764 173 K N 3.554 123.904 120.400 -0.083 0.000 2.113 173 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 173 K C 1.945 178.519 176.600 -0.043 0.000 1.047 173 K CA 2.335 58.581 56.287 -0.068 0.000 0.928 173 K CB -1.475 nan 32.500 nan 0.000 0.716 173 K HN 0.568 nan 8.250 nan 0.000 0.446 174 A N 0.563 123.366 122.820 -0.028 0.000 2.132 174 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 174 A C 1.721 179.306 177.584 0.002 0.000 1.154 174 A CA 0.620 52.649 52.037 -0.013 0.000 0.753 174 A CB -0.476 18.520 19.000 -0.008 0.000 0.826 174 A HN 0.710 nan 8.150 nan 0.000 0.469 175 G N 0.070 108.874 108.800 0.006 0.000 2.491 175 G HA2 0.349 4.309 3.960 -0.000 0.000 0.238 175 G HA3 0.349 4.309 3.960 -0.000 0.000 0.238 175 G C -1.282 173.654 174.900 0.059 0.000 1.277 175 G CA -0.658 44.455 45.100 0.022 0.000 0.851 175 G HN 0.072 nan 8.290 nan 0.000 0.573 176 P HA -0.170 nan 4.420 nan 0.000 0.218 176 P C 2.066 179.587 177.300 0.369 0.000 1.154 176 P CA 1.943 65.139 63.100 0.159 0.000 0.872 176 P CB 0.100 31.708 31.700 -0.154 0.000 0.790 177 T N -1.311 113.418 114.554 0.293 0.000 2.701 177 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 177 T C 2.022 176.825 174.700 0.171 0.000 1.040 177 T CA 1.776 64.078 62.100 0.337 0.000 1.147 177 T CB -1.381 67.608 68.868 0.201 0.000 0.865 177 T HN 0.180 nan 8.240 nan 0.000 0.426 178 G N 1.378 110.221 108.800 0.072 0.000 2.459 178 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 178 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 178 G C 1.620 176.499 174.900 -0.036 0.000 1.183 178 G CA 0.750 45.849 45.100 -0.002 0.000 0.776 178 G HN 0.303 nan 8.290 nan 0.000 0.552 179 Q N -0.263 119.511 119.800 -0.043 0.000 2.112 179 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 179 Q C 2.607 178.316 176.000 -0.486 0.000 0.987 179 Q CA 1.078 56.730 55.803 -0.251 0.000 0.858 179 Q CB -0.775 27.873 28.738 -0.150 0.000 0.905 179 Q HN 0.468 nan 8.270 nan 0.000 0.420 180 L N -0.325 120.862 121.223 -0.060 0.000 2.046 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 180 L C 2.177 179.063 176.870 0.026 0.000 1.077 180 L CA 1.680 56.581 54.840 0.103 0.000 0.747 180 L CB -0.370 41.885 42.059 0.326 0.000 0.896 180 L HN 0.200 nan 8.230 nan 0.000 0.432 181 M N -1.254 118.367 119.600 0.034 0.000 2.236 181 M HA -0.124 4.356 4.480 -0.000 0.000 0.266 181 M C 1.756 178.037 176.300 -0.032 0.000 1.070 181 M CA 1.738 57.046 55.300 0.014 0.000 1.137 181 M CB -0.185 32.405 32.600 -0.016 0.000 1.378 181 M HN 0.339 nan 8.290 nan 0.000 0.426 182 N N -1.193 117.466 118.700 -0.069 0.000 2.420 182 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 182 N C 1.649 177.104 175.510 -0.091 0.000 1.033 182 N CA 0.943 53.961 53.050 -0.053 0.000 0.879 182 N CB 0.113 38.573 38.487 -0.044 0.000 1.071 182 N HN 0.066 nan 8.380 nan 0.000 0.437 183 S N -0.293 115.270 115.700 -0.230 0.000 2.317 183 S HA -0.017 4.453 4.470 -0.000 0.000 0.212 183 S C 1.736 176.245 174.600 -0.150 0.000 1.030 183 S CA 0.830 58.875 58.200 -0.258 0.000 0.970 183 S CB -0.482 62.438 63.200 -0.468 0.000 0.928 183 S HN 0.370 nan 8.310 nan 0.000 0.451 184 Y N 1.047 121.359 120.300 0.018 0.000 2.263 184 Y HA 0.200 4.750 4.550 -0.000 0.000 0.292 184 Y C 2.243 178.136 175.900 -0.011 0.000 1.130 184 Y CA 0.384 58.481 58.100 -0.005 0.000 1.179 184 Y CB -0.197 38.241 38.460 -0.036 0.000 0.998 184 Y HN 0.182 nan 8.280 nan 0.000 0.532 185 L N -0.394 120.886 121.223 0.094 0.000 2.418 185 L HA 0.160 4.500 4.340 -0.000 0.000 0.218 185 L C 1.411 178.298 176.870 0.029 0.000 1.125 185 L CA 0.636 55.504 54.840 0.047 0.000 0.835 185 L CB -0.547 41.526 42.059 0.024 0.000 0.953 185 L HN 0.487 nan 8.230 nan 0.000 0.454 186 G N 1.306 110.119 108.800 0.021 0.000 2.338 186 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.296 186 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.296 186 G C 0.387 175.308 174.900 0.034 0.000 1.040 186 G CA 0.560 45.676 45.100 0.028 0.000 1.004 186 G HN 0.380 nan 8.290 nan 0.000 0.509 187 R N -0.759 119.752 120.500 0.018 0.000 3.006 187 R HA 0.729 5.069 4.340 -0.000 0.000 0.150 187 R C 0.747 177.094 176.300 0.079 0.000 1.285 187 R CA -0.189 55.914 56.100 0.004 0.000 0.813 187 R CB 0.613 30.853 30.300 -0.100 0.000 1.582 187 R HN 0.630 nan 8.270 nan 0.000 0.441 188 H N -1.548 117.581 119.070 0.099 0.000 2.941 188 H HA 0.374 4.930 4.556 -0.000 0.000 0.344 188 H C -0.961 174.393 175.328 0.044 0.000 1.235 188 H CA -0.793 55.336 56.048 0.136 0.000 1.149 188 H CB 1.946 31.908 29.762 0.333 0.000 1.885 188 H HN 0.512 nan 8.280 nan 0.000 0.558 189 S N -0.693 115.096 115.700 0.148 0.000 2.664 189 S HA 0.151 4.621 4.470 -0.000 0.000 0.245 189 S C -0.743 173.824 174.600 -0.055 0.000 1.019 189 S CA -0.802 57.381 58.200 -0.028 0.000 0.996 189 S CB -0.612 62.519 63.200 -0.114 0.000 0.878 189 S HN 0.453 nan 8.310 nan 0.000 0.493 190 W N 2.738 124.072 121.300 0.057 0.000 2.272 190 W HA 0.479 5.139 4.660 -0.000 0.000 0.318 190 W C 0.872 177.191 176.519 -0.333 0.000 1.255 190 W CA -0.791 56.353 57.345 -0.335 0.000 1.200 190 W CB 0.591 29.375 29.460 -1.127 0.000 1.170 190 W HN -0.056 nan 8.180 nan 0.000 0.549 191 R N 4.096 124.523 120.500 -0.122 0.000 2.486 191 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 191 R C -2.156 174.079 176.300 -0.109 0.000 0.999 191 R CA -1.714 54.283 56.100 -0.171 0.000 0.993 191 R CB 0.942 31.045 30.300 -0.329 0.000 1.084 191 R HN 0.150 nan 8.270 nan 0.000 0.487 192 P HA 0.088 nan 4.420 nan 0.000 0.274 192 P C -0.750 176.741 177.300 0.318 0.000 1.237 192 P CA -0.326 62.892 63.100 0.198 0.000 0.793 192 P CB 0.639 32.401 31.700 0.104 0.000 0.977 193 A N 2.788 125.810 122.820 0.337 0.000 2.531 193 A HA 0.337 4.657 4.320 -0.000 0.000 0.236 193 A C 0.523 178.320 177.584 0.355 0.000 1.062 193 A CA 0.466 52.715 52.037 0.353 0.000 0.760 193 A CB -0.602 18.668 19.000 0.451 0.000 0.995 193 A HN 0.879 nan 8.150 nan 0.000 0.501 194 H N -0.321 118.764 119.070 0.025 0.000 3.037 194 H HA 0.573 5.128 4.556 -0.000 0.000 0.336 194 H C -1.494 173.637 175.328 -0.329 0.000 1.323 194 H CA -0.790 55.027 56.048 -0.385 0.000 1.159 194 H CB 0.870 30.274 29.762 -0.597 0.000 1.882 194 H HN 0.812 nan 8.280 nan 0.000 0.535 195 I N 1.300 121.616 120.570 -0.424 0.000 2.441 195 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 195 I C -0.745 175.074 176.117 -0.495 0.000 0.994 195 I CA -0.551 60.547 61.300 -0.336 0.000 1.144 195 I CB 1.515 39.425 38.000 -0.149 0.000 1.314 195 I HN 0.525 nan 8.210 nan 0.000 0.445 196 H N 6.889 125.689 119.070 -0.451 0.000 2.511 196 H HA 0.561 5.117 4.556 -0.000 0.000 0.346 196 H C -0.885 174.020 175.328 -0.704 0.000 1.128 196 H CA -0.120 55.383 56.048 -0.909 0.000 1.342 196 H CB 1.863 30.249 29.762 -2.294 0.000 1.470 196 H HN 0.515 nan 8.280 nan 0.000 0.546 197 I N 1.870 122.214 120.570 -0.377 0.000 2.607 197 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 197 I C -0.286 175.829 176.117 -0.004 0.000 1.129 197 I CA -0.286 60.938 61.300 -0.126 0.000 1.042 197 I CB 2.330 40.236 38.000 -0.157 0.000 1.242 197 I HN 0.362 nan 8.210 nan 0.000 0.421 198 R N 6.937 127.497 120.500 0.100 0.000 2.561 198 R HA 0.784 5.124 4.340 -0.000 0.000 0.297 198 R C -1.801 174.458 176.300 -0.067 0.000 0.969 198 R CA -0.534 55.560 56.100 -0.010 0.000 0.879 198 R CB 1.384 31.629 30.300 -0.092 0.000 1.178 198 R HN 0.617 nan 8.270 nan 0.000 0.445 199 I N 3.316 123.825 120.570 -0.102 0.000 2.436 199 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 199 I C -0.530 175.565 176.117 -0.038 0.000 1.010 199 I CA -0.698 60.544 61.300 -0.098 0.000 1.098 199 I CB 2.484 40.382 38.000 -0.171 0.000 1.266 199 I HN 0.565 nan 8.210 nan 0.000 0.434 200 T N 4.724 119.270 114.554 -0.013 0.000 2.823 200 T HA 0.826 5.176 4.350 -0.000 0.000 0.279 200 T C -0.476 174.248 174.700 0.041 0.000 0.998 200 T CA -0.730 61.385 62.100 0.024 0.000 0.994 200 T CB 1.913 70.796 68.868 0.025 0.000 0.960 200 T HN 0.697 nan 8.240 nan 0.000 0.448 201 A N 2.076 124.953 122.820 0.094 0.000 2.488 201 A HA 0.600 4.920 4.320 -0.000 0.000 0.295 201 A C -1.189 176.522 177.584 0.213 0.000 1.045 201 A CA -0.911 51.210 52.037 0.141 0.000 0.703 201 A CB 0.974 20.039 19.000 0.108 0.000 1.271 201 A HN 0.674 nan 8.150 nan 0.000 0.400 202 D N 1.478 121.983 120.400 0.175 0.000 2.451 202 D HA 0.410 5.050 4.640 -0.000 0.000 0.254 202 D C 1.353 177.746 176.300 0.155 0.000 1.204 202 D CA 2.313 56.395 54.000 0.137 0.000 0.896 202 D CB 0.539 41.396 40.800 0.095 0.000 1.136 202 D HN 1.487 nan 8.370 nan 0.000 0.499 203 G N 2.038 110.867 108.800 0.049 0.000 2.136 203 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 203 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 203 G C -0.303 174.387 174.900 -0.350 0.000 0.989 203 G CA -0.068 44.955 45.100 -0.129 0.000 0.682 203 G HN 0.473 nan 8.290 nan 0.000 0.522 204 Y N -0.810 119.524 120.300 0.058 0.000 2.553 204 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 204 Y C 0.587 176.548 175.900 0.101 0.000 1.019 204 Y CA -1.358 56.789 58.100 0.080 0.000 1.032 204 Y CB 1.132 39.637 38.460 0.075 0.000 1.284 204 Y HN -0.015 nan 8.280 nan 0.000 0.466 205 R N 2.460 123.147 120.500 0.311 0.000 2.401 205 R HA 0.251 4.591 4.340 -0.000 0.000 0.299 205 R C -2.619 173.822 176.300 0.235 0.000 1.064 205 R CA -1.857 54.408 56.100 0.275 0.000 1.000 205 R CB -0.066 30.461 30.300 0.378 0.000 0.973 205 R HN 0.371 nan 8.270 nan 0.000 0.438 206 P HA 0.000 nan 4.420 nan 0.000 0.267 206 P C -0.596 176.690 177.300 -0.022 0.000 1.200 206 P CA -0.166 62.967 63.100 0.054 0.000 0.772 206 P CB 0.468 32.180 31.700 0.021 0.000 0.855 207 L N 3.987 125.168 121.223 -0.069 0.000 2.381 207 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 207 L C -1.199 175.585 176.870 -0.144 0.000 0.988 207 L CA -0.328 54.407 54.840 -0.175 0.000 0.824 207 L CB 1.193 43.205 42.059 -0.079 0.000 1.263 207 L HN 0.207 nan 8.230 nan 0.000 0.410 208 I N 4.645 125.111 120.570 -0.173 0.000 2.433 208 I HA 0.704 4.874 4.170 -0.000 0.000 0.292 208 I C 0.026 176.087 176.117 -0.093 0.000 1.001 208 I CA 0.078 61.313 61.300 -0.107 0.000 1.119 208 I CB 2.158 40.101 38.000 -0.096 0.000 1.289 208 I HN 0.771 nan 8.210 nan 0.000 0.438 209 T N 4.295 118.806 114.554 -0.072 0.000 2.649 209 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 209 T C -1.915 172.682 174.700 -0.171 0.000 1.409 209 T CA -0.470 61.581 62.100 -0.081 0.000 1.021 209 T CB 1.520 70.375 68.868 -0.023 0.000 1.726 209 T HN 0.587 nan 8.240 nan 0.000 0.475 210 Q N 0.515 120.149 119.800 -0.276 0.000 2.377 210 Q HA 0.630 4.970 4.340 -0.000 0.000 0.279 210 Q C -1.553 174.022 176.000 -0.708 0.000 1.049 210 Q CA -0.777 54.705 55.803 -0.534 0.000 0.825 210 Q CB 2.685 31.015 28.738 -0.681 0.000 1.401 210 Q HN 0.524 nan 8.270 nan 0.000 0.404 211 L N 2.460 123.201 121.223 -0.803 0.000 2.356 211 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 211 L C -1.187 175.074 176.870 -1.014 0.000 0.996 211 L CA -0.677 53.692 54.840 -0.785 0.000 0.822 211 L CB 0.815 42.528 42.059 -0.577 0.000 1.256 211 L HN 0.619 nan 8.230 nan 0.000 0.413 212 Y N 1.742 121.702 120.300 -0.567 0.000 2.654 212 Y HA 0.601 5.151 4.550 -0.000 0.000 0.327 212 Y C -0.510 174.953 175.900 -0.730 0.000 1.122 212 Y CA -0.720 57.006 58.100 -0.624 0.000 1.227 212 Y CB 1.508 39.815 38.460 -0.255 0.000 1.370 212 Y HN 0.211 nan 8.280 nan 0.000 0.528 213 F N -0.016 120.045 119.950 0.185 0.000 2.493 213 F HA 0.334 4.861 4.527 -0.000 0.000 0.329 213 F C -0.038 175.802 175.800 0.067 0.000 1.126 213 F CA -1.433 56.623 58.000 0.093 0.000 0.937 213 F CB 1.331 40.363 39.000 0.054 0.000 1.146 213 F HN 0.382 nan 8.300 nan 0.000 0.442 214 E N 1.165 121.493 120.200 0.213 0.000 2.708 214 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 214 E C 1.107 177.766 176.600 0.099 0.000 0.937 214 E CA 1.923 58.395 56.400 0.121 0.000 0.953 214 E CB 0.259 30.017 29.700 0.098 0.000 0.915 214 E HN 0.925 nan 8.360 nan 0.000 0.487 215 G N 3.676 112.504 108.800 0.046 0.000 2.234 215 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 215 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 215 G C 0.058 174.950 174.900 -0.013 0.000 0.997 215 G CA 0.004 45.109 45.100 0.009 0.000 0.623 215 G HN 0.685 nan 8.290 nan 0.000 0.514 216 D N 2.033 122.450 120.400 0.030 0.000 2.487 216 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 216 D C -0.124 176.113 176.300 -0.106 0.000 1.154 216 D CA -0.439 53.569 54.000 0.012 0.000 0.876 216 D CB 1.366 42.233 40.800 0.112 0.000 1.161 216 D HN 0.205 nan 8.370 nan 0.000 0.478 217 P HA -0.146 nan 4.420 nan 0.000 0.223 217 P C 0.383 177.327 177.300 -0.594 0.000 1.144 217 P CA 1.158 63.956 63.100 -0.504 0.000 0.783 217 P CB -0.017 31.202 31.700 -0.801 0.000 0.771 218 Y N -1.647 118.588 120.300 -0.108 0.000 2.531 218 Y HA 0.255 4.805 4.550 -0.000 0.000 0.249 218 Y C 2.269 178.120 175.900 -0.082 0.000 1.168 218 Y CA -0.407 57.642 58.100 -0.084 0.000 1.226 218 Y CB -0.268 38.153 38.460 -0.065 0.000 1.177 218 Y HN -0.233 nan 8.280 nan 0.000 0.527 219 L N 0.126 121.344 121.223 -0.009 0.000 2.187 219 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 219 L C 0.741 177.560 176.870 -0.085 0.000 1.100 219 L CA 1.531 56.314 54.840 -0.095 0.000 0.765 219 L CB -0.031 41.977 42.059 -0.085 0.000 0.904 219 L HN 0.324 nan 8.230 nan 0.000 0.437 220 D N -1.684 118.695 120.400 -0.035 0.000 2.501 220 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 220 D C 0.860 177.177 176.300 0.029 0.000 1.202 220 D CA 0.413 54.402 54.000 -0.020 0.000 0.829 220 D CB 0.787 41.572 40.800 -0.025 0.000 1.023 220 D HN 0.234 nan 8.370 nan 0.000 0.499 221 S N -0.084 115.673 115.700 0.094 0.000 3.025 221 S HA 0.023 4.493 4.470 -0.000 0.000 0.251 221 S C -0.186 174.555 174.600 0.235 0.000 0.954 221 S CA -0.684 57.627 58.200 0.184 0.000 1.092 221 S CB 0.579 63.973 63.200 0.324 0.000 1.079 221 S HN -0.147 nan 8.310 nan 0.000 0.543 222 D N 2.858 123.316 120.400 0.097 0.000 2.531 222 D HA 0.036 4.676 4.640 -0.000 0.000 0.239 222 D C 1.454 177.742 176.300 -0.020 0.000 1.144 222 D CA 0.983 55.003 54.000 0.034 0.000 0.869 222 D CB 1.455 42.200 40.800 -0.092 0.000 1.160 222 D HN 0.412 nan 8.370 nan 0.000 0.484 223 S N 2.171 117.850 115.700 -0.035 0.000 2.447 223 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 223 S C 1.567 176.025 174.600 -0.237 0.000 1.006 223 S CA 0.616 58.721 58.200 -0.158 0.000 0.957 223 S CB -0.158 62.957 63.200 -0.142 0.000 0.773 223 S HN 0.583 nan 8.310 nan 0.000 0.507 224 C N 1.436 120.615 119.300 -0.202 0.000 2.974 224 C HA 0.525 4.985 4.460 -0.000 0.000 0.282 224 C C 1.066 175.962 174.990 -0.157 0.000 1.292 224 C CA -0.277 58.595 59.018 -0.243 0.000 1.710 224 C CB -1.397 26.214 27.740 -0.215 0.000 2.036 224 C HN 0.563 nan 8.230 nan 0.000 0.629 225 S N 0.824 116.454 115.700 -0.116 0.000 3.614 225 S HA -0.227 4.243 4.470 -0.000 0.000 0.360 225 S C 0.808 175.369 174.600 -0.066 0.000 1.023 225 S CA 0.722 58.876 58.200 -0.077 0.000 1.114 225 S CB -1.366 61.806 63.200 -0.048 0.000 0.907 225 S HN 0.950 nan 8.310 nan 0.000 0.470 226 A N -0.745 122.023 122.820 -0.087 0.000 2.431 226 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 226 A C 0.596 178.158 177.584 -0.037 0.000 1.230 226 A CA 0.069 52.083 52.037 -0.038 0.000 0.928 226 A CB 0.582 19.571 19.000 -0.017 0.000 1.006 226 A HN 0.451 nan 8.150 nan 0.000 0.520 227 V N 1.579 121.373 119.914 -0.201 0.000 2.583 227 V HA 0.215 4.335 4.120 -0.000 0.000 0.287 227 V C -0.099 175.930 176.094 -0.108 0.000 1.051 227 V CA 0.054 62.137 62.300 -0.362 0.000 1.010 227 V CB 1.034 32.541 31.823 -0.527 0.000 0.988 227 V HN 0.382 nan 8.190 nan 0.000 0.478 228 K N 2.922 123.319 120.400 -0.006 0.000 2.463 228 K HA 0.355 4.675 4.320 -0.000 0.000 0.255 228 K C 0.806 177.435 176.600 0.049 0.000 0.942 228 K CA -0.484 55.825 56.287 0.037 0.000 0.814 228 K CB 1.813 34.364 32.500 0.084 0.000 1.122 228 K HN 0.523 nan 8.250 nan 0.000 0.425 229 S N 2.218 117.934 115.700 0.026 0.000 2.413 229 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 229 S C 1.144 175.789 174.600 0.075 0.000 1.044 229 S CA 1.943 60.165 58.200 0.036 0.000 1.024 229 S CB -0.070 63.146 63.200 0.026 0.000 0.829 229 S HN 0.624 nan 8.310 nan 0.000 0.475 230 E N 0.182 120.439 120.200 0.096 0.000 2.268 230 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 230 E C 1.001 177.714 176.600 0.188 0.000 0.995 230 E CA 0.550 57.032 56.400 0.137 0.000 0.836 230 E CB -0.030 29.756 29.700 0.144 0.000 0.763 230 E HN 0.303 nan 8.360 nan 0.000 0.491 231 L N 0.652 121.963 121.223 0.146 0.000 2.700 231 L HA 0.198 4.538 4.340 -0.000 0.000 0.234 231 L C 0.093 177.004 176.870 0.068 0.000 1.156 231 L CA -0.162 54.721 54.840 0.071 0.000 0.946 231 L CB 0.774 42.863 42.059 0.050 0.000 1.216 231 L HN 0.069 nan 8.230 nan 0.000 0.493 232 V N -0.076 119.908 119.914 0.116 0.000 2.427 232 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 232 V C -0.524 175.622 176.094 0.087 0.000 1.034 232 V CA -0.670 61.688 62.300 0.096 0.000 0.893 232 V CB 1.954 33.829 31.823 0.088 0.000 0.982 232 V HN -0.071 nan 8.190 nan 0.000 0.452 233 L N 8.064 129.329 121.223 0.069 0.000 2.295 233 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 233 L C -2.245 174.726 176.870 0.168 0.000 1.035 233 L CA -2.213 52.709 54.840 0.137 0.000 0.806 233 L CB 1.083 43.236 42.059 0.158 0.000 1.214 233 L HN 0.543 nan 8.230 nan 0.000 0.426 234 P HA 0.047 nan 4.420 nan 0.000 0.264 234 P C -0.837 176.542 177.300 0.132 0.000 1.193 234 P CA 0.092 63.257 63.100 0.108 0.000 0.763 234 P CB 0.694 32.436 31.700 0.071 0.000 0.810 235 V N 4.876 124.859 119.914 0.115 0.000 2.380 235 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 235 V C -0.486 175.634 176.094 0.043 0.000 1.015 235 V CA -0.747 61.611 62.300 0.097 0.000 0.834 235 V CB 0.549 32.433 31.823 0.100 0.000 1.009 235 V HN 0.490 nan 8.190 nan 0.000 0.428 236 N N 4.707 123.429 118.700 0.036 0.000 2.414 236 N HA 0.214 4.954 4.740 -0.000 0.000 0.256 236 N C -0.770 174.751 175.510 0.017 0.000 1.029 236 N CA -0.373 52.689 53.050 0.020 0.000 0.948 236 N CB 1.039 39.535 38.487 0.015 0.000 1.102 236 N HN 0.420 nan 8.380 nan 0.000 0.496 237 K N 4.756 125.162 120.400 0.009 0.000 2.266 237 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 237 K C -0.648 175.965 176.600 0.021 0.000 1.090 237 K CA -0.465 55.827 56.287 0.009 0.000 0.925 237 K CB -0.119 32.376 32.500 -0.008 0.000 1.225 237 K HN 0.449 nan 8.250 nan 0.000 0.458 238 I N 3.142 123.741 120.570 0.048 0.000 2.460 238 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 238 I C -0.075 176.090 176.117 0.079 0.000 0.989 238 I CA -0.939 60.391 61.300 0.049 0.000 1.173 238 I CB 1.926 39.948 38.000 0.036 0.000 1.338 238 I HN 0.612 nan 8.210 nan 0.000 0.456 239 D N 6.417 126.848 120.400 0.053 0.000 2.505 239 D HA 0.352 4.992 4.640 -0.000 0.000 0.242 239 D C -0.110 176.229 176.300 0.065 0.000 1.136 239 D CA -0.044 53.994 54.000 0.064 0.000 0.954 239 D CB 0.245 41.065 40.800 0.033 0.000 1.002 239 D HN 0.293 nan 8.370 nan 0.000 0.512 240 I N 2.184 122.821 120.570 0.111 0.000 2.455 240 I HA -0.042 4.128 4.170 -0.000 0.000 0.303 240 I C 0.420 176.591 176.117 0.091 0.000 1.180 240 I CA -0.172 61.170 61.300 0.072 0.000 1.469 240 I CB -0.192 37.816 38.000 0.012 0.000 1.480 240 I HN 0.230 nan 8.210 nan 0.000 0.669 241 D N 5.308 125.738 120.400 0.050 0.000 3.360 241 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 241 D C 1.169 177.499 176.300 0.051 0.000 1.037 241 D CA 1.839 55.864 54.000 0.042 0.000 0.720 241 D CB 0.631 41.445 40.800 0.024 0.000 1.140 241 D HN 0.894 nan 8.370 nan 0.000 0.529 242 G N 3.702 112.526 108.800 0.039 0.000 3.909 242 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 242 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 242 G C 0.170 175.092 174.900 0.037 0.000 1.404 242 G CA 0.292 45.413 45.100 0.034 0.000 0.905 242 G HN 0.580 nan 8.290 nan 0.000 0.589 243 E N 1.860 122.102 120.200 0.071 0.000 2.113 243 E HA 0.476 4.826 4.350 -0.000 0.000 0.273 243 E C -0.243 176.428 176.600 0.120 0.000 0.924 243 E CA 0.200 56.637 56.400 0.062 0.000 0.764 243 E CB 1.438 31.183 29.700 0.076 0.000 1.104 243 E HN 0.329 nan 8.360 nan 0.000 0.406 244 T N 2.923 117.496 114.554 0.032 0.000 2.997 244 T HA 0.165 4.515 4.350 -0.000 0.000 0.311 244 T C -0.364 174.359 174.700 0.038 0.000 1.079 244 T CA -0.665 61.471 62.100 0.059 0.000 0.982 244 T CB -0.284 68.589 68.868 0.009 0.000 1.032 244 T HN 0.265 nan 8.240 nan 0.000 0.581 245 W N 2.830 124.091 121.300 -0.066 0.000 2.170 245 W HA 0.325 4.985 4.660 -0.000 0.000 0.342 245 W C 0.847 177.313 176.519 -0.087 0.000 1.294 245 W CA -0.352 56.941 57.345 -0.086 0.000 1.246 245 W CB 0.397 29.796 29.460 -0.101 0.000 1.156 245 W HN 0.513 nan 8.180 nan 0.000 0.572 246 Q N 2.823 122.679 119.800 0.094 0.000 2.309 246 Q HA 0.422 4.762 4.340 -0.000 0.000 0.270 246 Q C -0.956 175.082 176.000 0.063 0.000 1.023 246 Q CA -0.700 55.115 55.803 0.021 0.000 0.758 246 Q CB 1.384 30.055 28.738 -0.111 0.000 1.247 246 Q HN 0.310 nan 8.270 nan 0.000 0.455 247 L N 3.094 124.361 121.223 0.073 0.000 2.309 247 L HA 0.746 5.086 4.340 -0.000 0.000 0.282 247 L C -0.042 176.872 176.870 0.073 0.000 1.036 247 L CA -1.093 53.792 54.840 0.074 0.000 0.806 247 L CB 1.083 43.167 42.059 0.041 0.000 1.220 247 L HN 0.314 nan 8.230 nan 0.000 0.429 248 V N -0.947 119.020 119.914 0.088 0.000 3.007 248 V HA 0.727 4.847 4.120 -0.000 0.000 0.311 248 V C -1.544 174.523 176.094 -0.045 0.000 1.120 248 V CA -0.581 61.799 62.300 0.132 0.000 0.980 248 V CB 2.292 34.326 31.823 0.351 0.000 1.033 248 V HN 0.794 nan 8.190 nan 0.000 0.429 249 D N 1.261 121.631 120.400 -0.051 0.000 2.934 249 D HA 0.751 5.391 4.640 -0.000 0.000 0.230 249 D C -1.800 174.471 176.300 -0.049 0.000 1.204 249 D CA -0.205 53.652 54.000 -0.238 0.000 0.873 249 D CB 2.333 43.034 40.800 -0.165 0.000 1.645 249 D HN 0.750 nan 8.370 nan 0.000 0.502 250 F N 2.465 122.199 119.950 -0.361 0.000 2.604 250 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 250 F C -1.419 174.201 175.800 -0.300 0.000 1.136 250 F CA -0.744 57.104 58.000 -0.253 0.000 0.989 250 F CB 1.681 40.572 39.000 -0.182 0.000 1.258 250 F HN 0.238 nan 8.300 nan 0.000 0.451 251 N N 5.949 124.123 118.700 -0.877 0.000 2.501 251 N HA 0.261 5.001 4.740 -0.000 0.000 0.245 251 N C -1.414 173.770 175.510 -0.544 0.000 0.974 251 N CA -0.250 52.495 53.050 -0.507 0.000 0.941 251 N CB 1.042 39.328 38.487 -0.336 0.000 1.122 251 N HN 0.313 nan 8.380 nan 0.000 0.507 252 F N 2.438 122.418 119.950 0.050 0.000 2.445 252 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 252 F C 1.040 176.883 175.800 0.072 0.000 1.101 252 F CA -0.474 57.637 58.000 0.184 0.000 1.177 252 F CB 0.641 39.803 39.000 0.269 0.000 1.110 252 F HN 0.171 nan 8.300 nan 0.000 0.522 253 I N 5.297 126.007 120.570 0.234 0.000 2.359 253 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 253 I C -0.277 175.965 176.117 0.208 0.000 0.987 253 I CA -0.549 60.837 61.300 0.142 0.000 1.225 253 I CB 1.284 39.324 38.000 0.067 0.000 1.366 253 I HN 0.461 nan 8.210 nan 0.000 0.466 254 L N 3.699 124.997 121.223 0.125 0.000 2.303 254 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 254 L C 1.193 178.170 176.870 0.179 0.000 1.011 254 L CA -0.393 54.567 54.840 0.199 0.000 0.818 254 L CB 1.418 43.540 42.059 0.104 0.000 1.326 254 L HN 0.760 nan 8.230 nan 0.000 0.435 255 Q N 0.009 120.001 119.800 0.321 0.000 1.990 255 Q HA 0.304 4.644 4.340 -0.000 0.000 0.195 255 Q C 0.650 176.794 176.000 0.241 0.000 0.977 255 Q CA 1.689 57.605 55.803 0.187 0.000 0.828 255 Q CB -0.689 nan 28.738 nan 0.000 0.896 255 Q HN 1.273 nan 8.270 nan 0.000 0.447 256 H N -0.709 118.549 119.070 0.313 0.000 5.019 256 H HA 0.057 4.613 4.556 -0.000 0.000 0.412 256 H C 0.238 175.564 175.328 -0.003 0.000 0.897 256 H CA -0.422 55.640 56.048 0.022 0.000 0.890 256 H CB -2.185 nan 29.762 nan 0.000 1.836 256 H HN 0.859 nan 8.280 nan 0.000 0.383 257 N N 0.000 118.668 118.700 -0.054 0.000 1.763 257 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 257 N CA 0.000 53.042 53.050 -0.012 0.000 0.885 257 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667