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 3pg5_1_D DATA FIRST_RESID 2 DATA SEQUENCE RTISFFNNKG GVGKTTLSTN VAHYFALQGK RVLYVDCDPQ CNATQLXLTE DATA SEQUENCE EQTESIYLXX XXDEVAERNS LAKTVYAIFV PLREGESQIA AEITPXRSER DATA SEQUENCE FGVDVLPGHP ALSQIEDLXS DSWQSALGRQ TGPFRRIHWA GQLAHAXERD DATA SEQUENCE DRYDVIFFDV GPSLGPFNRT VLLGCDAFVT PTATDLFSFH AFGNLARWFD DATA SEQUENCE AWVTQYAEIH EGNXAEWKKY SADVEAKTRP LRLGGFDGEG LRYLGYTTLE DATA SEQUENCE XXXXXXXXXX XXXXAFERFR GRFAAEAERI SNSLSKHSNS TLLGHVPHXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAYAEKINSV AANVYKALFP DATA SEQUENCE NE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.293 176.300 -0.011 0.000 0.893 2 R CA 0.000 56.018 56.100 -0.136 0.000 0.921 2 R CB 0.000 30.066 30.300 -0.389 0.000 0.687 3 T N -0.309 114.246 114.554 0.002 0.000 2.815 3 T HA 0.702 5.053 4.350 0.000 0.000 0.289 3 T C 0.308 175.002 174.700 -0.010 0.000 1.000 3 T CA -0.712 61.413 62.100 0.041 0.000 0.958 3 T CB 1.259 70.238 68.868 0.186 0.000 0.944 3 T HN 0.541 nan 8.240 nan 0.000 0.442 4 I N 1.851 122.321 120.570 -0.167 0.000 3.023 4 I HA 0.841 5.011 4.170 0.000 0.000 0.312 4 I C -0.767 175.307 176.117 -0.070 0.000 1.056 4 I CA -0.667 60.510 61.300 -0.204 0.000 1.033 4 I CB 2.151 39.862 38.000 -0.482 0.000 1.233 4 I HN 0.857 nan 8.210 nan 0.000 0.462 5 S N 3.455 119.185 115.700 0.050 0.000 2.542 5 S HA 0.529 4.999 4.470 0.000 0.000 0.276 5 S C -1.699 173.092 174.600 0.319 0.000 1.148 5 S CA -0.523 57.845 58.200 0.280 0.000 0.886 5 S CB 0.922 64.313 63.200 0.319 0.000 1.109 5 S HN 0.379 nan 8.310 nan 0.000 0.458 6 F N 3.873 124.017 119.950 0.324 0.000 2.388 6 F HA 0.638 5.165 4.527 -0.000 0.000 0.358 6 F C -0.285 175.757 175.800 0.402 0.000 1.122 6 F CA -0.722 57.493 58.000 0.359 0.000 1.056 6 F CB 1.192 40.357 39.000 0.276 0.000 1.155 6 F HN 0.575 nan 8.300 nan 0.000 0.461 7 F N 3.741 123.988 119.950 0.496 0.000 2.522 7 F HA 0.575 5.102 4.527 -0.000 0.000 0.324 7 F C -0.666 175.374 175.800 0.401 0.000 1.077 7 F CA -0.786 57.465 58.000 0.418 0.000 0.944 7 F CB 1.548 40.811 39.000 0.439 0.000 1.175 7 F HN 0.532 nan 8.300 nan 0.000 0.468 8 N N 2.960 121.524 118.700 -0.226 0.000 2.647 8 N HA 0.088 4.828 4.740 0.000 0.000 0.259 8 N C -1.249 174.132 175.510 -0.215 0.000 1.098 8 N CA -0.493 52.591 53.050 0.056 0.000 0.984 8 N CB 1.022 39.573 38.487 0.107 0.000 1.683 8 N HN 0.760 nan 8.380 nan 0.000 0.501 9 N N 2.391 121.108 118.700 0.029 0.000 2.313 9 N HA -0.000 4.740 4.740 0.000 0.000 0.207 9 N C 0.292 175.786 175.510 -0.027 0.000 1.141 9 N CA 0.222 53.237 53.050 -0.060 0.000 0.830 9 N CB 0.417 38.889 38.487 -0.026 0.000 1.008 9 N HN 0.444 nan 8.380 nan 0.000 0.481 10 K N 0.287 120.693 120.400 0.010 0.000 2.402 10 K HA 0.269 4.589 4.320 0.000 0.000 0.203 10 K C 0.672 177.282 176.600 0.017 0.000 1.077 10 K CA 0.451 56.762 56.287 0.040 0.000 1.051 10 K CB 0.446 33.005 32.500 0.098 0.000 0.907 10 K HN 0.251 nan 8.250 nan 0.000 0.554 11 G N -0.037 108.751 108.800 -0.020 0.000 2.909 11 G HA2 0.118 4.078 3.960 0.000 0.000 0.385 11 G HA3 0.118 4.078 3.960 0.000 0.000 0.385 11 G C 0.337 175.246 174.900 0.015 0.000 1.436 11 G CA 0.036 45.124 45.100 -0.019 0.000 0.949 11 G HN 0.921 nan 8.290 nan 0.000 0.556 12 G N -3.339 105.471 108.800 0.017 0.000 2.347 12 G HA2 0.344 4.304 3.960 0.000 0.000 0.477 12 G HA3 0.344 4.304 3.960 0.000 0.000 0.477 12 G C 0.659 175.580 174.900 0.034 0.000 1.349 12 G CA 0.601 45.719 45.100 0.029 0.000 1.000 12 G HN 2.121 nan 8.290 nan 0.000 0.605 13 V N 1.046 120.987 119.914 0.044 0.000 2.515 13 V HA 0.152 4.272 4.120 0.000 0.000 0.250 13 V C 2.676 178.795 176.094 0.042 0.000 1.058 13 V CA 3.286 65.617 62.300 0.052 0.000 1.064 13 V CB -0.785 31.085 31.823 0.079 0.000 0.675 13 V HN 1.890 nan 8.190 nan 0.000 0.461 14 G N -0.599 108.212 108.800 0.019 0.000 2.462 14 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 14 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 14 G C 1.630 176.537 174.900 0.012 0.000 1.121 14 G CA 1.188 46.270 45.100 -0.029 0.000 0.758 14 G HN 0.555 nan 8.290 nan 0.000 0.559 15 K N -0.533 119.891 120.400 0.040 0.000 2.044 15 K HA -0.036 4.284 4.320 0.000 0.000 0.204 15 K C 2.592 179.214 176.600 0.036 0.000 1.045 15 K CA 1.440 57.770 56.287 0.072 0.000 0.951 15 K CB -0.424 32.130 32.500 0.089 0.000 0.738 15 K HN 0.190 nan 8.250 nan 0.000 0.443 16 T N 0.032 114.608 114.554 0.038 0.000 2.881 16 T HA -0.092 4.258 4.350 0.000 0.000 0.270 16 T C 1.621 176.308 174.700 -0.022 0.000 1.068 16 T CA 1.970 64.087 62.100 0.028 0.000 1.131 16 T CB -0.260 68.629 68.868 0.035 0.000 0.871 16 T HN 0.296 nan 8.240 nan 0.000 0.479 17 T N 1.788 116.339 114.554 -0.005 0.000 2.701 17 T HA 0.092 4.442 4.350 0.000 0.000 0.263 17 T C 1.836 176.524 174.700 -0.019 0.000 1.040 17 T CA 1.107 63.214 62.100 0.012 0.000 1.147 17 T CB -0.466 68.438 68.868 0.060 0.000 0.865 17 T HN 0.282 nan 8.240 nan 0.000 0.426 18 L N 0.735 121.924 121.223 -0.056 0.000 2.012 18 L HA -0.182 4.158 4.340 0.000 0.000 0.210 18 L C 2.663 179.323 176.870 -0.349 0.000 1.073 18 L CA 1.323 56.087 54.840 -0.126 0.000 0.748 18 L CB -0.411 41.588 42.059 -0.100 0.000 0.891 18 L HN 0.263 nan 8.230 nan 0.000 0.431 19 S N -0.582 114.821 115.700 -0.495 0.000 2.365 19 S HA -0.251 4.219 4.470 0.000 0.000 0.221 19 S C 1.888 176.412 174.600 -0.127 0.000 1.037 19 S CA 2.201 60.121 58.200 -0.467 0.000 1.060 19 S CB -0.763 62.412 63.200 -0.040 0.000 0.974 19 S HN 0.727 nan 8.310 nan 0.000 0.427 20 T N 1.445 115.890 114.554 -0.183 0.000 2.759 20 T HA -0.135 4.215 4.350 0.000 0.000 0.269 20 T C 1.624 176.283 174.700 -0.068 0.000 1.042 20 T CA 1.412 63.254 62.100 -0.430 0.000 1.140 20 T CB -0.560 67.847 68.868 -0.768 0.000 0.864 20 T HN 0.222 nan 8.240 nan 0.000 0.455 21 N N 1.124 119.882 118.700 0.096 0.000 2.039 21 N HA -0.054 4.686 4.740 0.000 0.000 0.193 21 N C 2.088 177.780 175.510 0.303 0.000 1.044 21 N CA 1.458 54.661 53.050 0.255 0.000 0.847 21 N CB -0.618 37.980 38.487 0.184 0.000 1.030 21 N HN 0.288 nan 8.380 nan 0.000 0.422 22 V N 2.089 122.137 119.914 0.224 0.000 2.332 22 V HA -0.241 3.879 4.120 0.000 0.000 0.248 22 V C 2.488 178.823 176.094 0.402 0.000 1.055 22 V CA 1.875 64.415 62.300 0.401 0.000 1.038 22 V CB -0.953 31.154 31.823 0.474 0.000 0.651 22 V HN 0.311 nan 8.190 nan 0.000 0.450 23 A N -0.528 122.254 122.820 -0.063 0.000 1.940 23 A HA -0.323 3.997 4.320 0.000 0.000 0.219 23 A C 2.096 179.708 177.584 0.047 0.000 1.176 23 A CA 2.416 54.093 52.037 -0.600 0.000 0.631 23 A CB -0.837 17.609 19.000 -0.922 0.000 0.814 23 A HN 0.777 nan 8.150 nan 0.000 0.446 24 H N -2.232 116.924 119.070 0.144 0.000 2.321 24 H HA -0.202 4.354 4.556 0.000 0.000 0.300 24 H C 1.850 177.323 175.328 0.243 0.000 1.087 24 H CA 2.203 58.396 56.048 0.242 0.000 1.319 24 H CB -0.523 29.431 29.762 0.319 0.000 1.379 24 H HN 0.539 nan 8.280 nan 0.000 0.501 25 Y N -0.152 120.253 120.300 0.174 0.000 2.128 25 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 25 Y C 1.858 177.828 175.900 0.116 0.000 1.154 25 Y CA 1.854 60.006 58.100 0.087 0.000 1.149 25 Y CB -0.740 37.856 38.460 0.227 0.000 0.976 25 Y HN 0.213 nan 8.280 nan 0.000 0.505 26 F N 0.003 120.138 119.950 0.307 0.000 2.202 26 F HA -0.235 4.292 4.527 0.000 0.000 0.301 26 F C 2.479 178.307 175.800 0.047 0.000 1.082 26 F CA 1.131 59.304 58.000 0.287 0.000 1.313 26 F CB -1.170 38.173 39.000 0.572 0.000 1.024 26 F HN 0.208 nan 8.300 nan 0.000 0.495 27 A N 0.693 123.620 122.820 0.178 0.000 1.825 27 A HA -0.139 4.181 4.320 0.000 0.000 0.214 27 A C 2.109 179.624 177.584 -0.114 0.000 1.206 27 A CA 1.824 53.886 52.037 0.042 0.000 0.609 27 A CB -1.306 17.706 19.000 0.021 0.000 0.851 27 A HN 0.358 nan 8.150 nan 0.000 0.445 28 L N -1.731 119.334 121.223 -0.263 0.000 2.189 28 L HA -0.150 4.190 4.340 0.000 0.000 0.214 28 L C 1.560 178.229 176.870 -0.336 0.000 1.097 28 L CA 1.758 56.415 54.840 -0.305 0.000 0.764 28 L CB -1.273 40.550 42.059 -0.393 0.000 0.900 28 L HN 0.292 nan 8.230 nan 0.000 0.436 29 Q N 1.770 121.302 119.800 -0.446 0.000 2.452 29 Q HA 0.170 4.510 4.340 0.000 0.000 0.214 29 Q C 1.162 176.982 176.000 -0.300 0.000 0.966 29 Q CA 0.765 56.259 55.803 -0.514 0.000 0.964 29 Q CB -0.556 27.645 28.738 -0.894 0.000 0.992 29 Q HN 0.768 nan 8.270 nan 0.000 0.517 30 G N 1.607 110.291 108.800 -0.194 0.000 2.385 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.294 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.294 30 G C -0.328 174.530 174.900 -0.070 0.000 1.070 30 G CA 0.465 45.496 45.100 -0.115 0.000 1.172 30 G HN 0.239 nan 8.290 nan 0.000 0.516 31 K N -0.123 120.271 120.400 -0.010 0.000 2.553 31 K HA 0.381 4.701 4.320 0.000 0.000 0.250 31 K C 0.501 177.183 176.600 0.136 0.000 0.953 31 K CA -1.003 55.321 56.287 0.062 0.000 0.800 31 K CB 1.182 33.755 32.500 0.122 0.000 1.243 31 K HN 0.288 nan 8.250 nan 0.000 0.435 32 R N 2.448 123.024 120.500 0.127 0.000 2.345 32 R HA 0.108 4.448 4.340 0.000 0.000 0.331 32 R C -0.144 176.357 176.300 0.335 0.000 1.067 32 R CA -0.289 55.914 56.100 0.171 0.000 0.962 32 R CB 0.689 31.024 30.300 0.059 0.000 0.987 32 R HN 0.251 nan 8.270 nan 0.000 0.451 33 V N 5.258 125.383 119.914 0.351 0.000 2.581 33 V HA 0.489 4.609 4.120 0.000 0.000 0.303 33 V C -1.098 175.168 176.094 0.287 0.000 1.041 33 V CA -1.077 61.438 62.300 0.357 0.000 0.907 33 V CB 1.780 33.781 31.823 0.297 0.000 0.994 33 V HN 0.545 nan 8.190 nan 0.000 0.442 34 L N 6.861 128.118 121.223 0.057 0.000 2.333 34 L HA 0.573 4.913 4.340 0.000 0.000 0.280 34 L C -1.464 175.347 176.870 -0.098 0.000 1.004 34 L CA -0.432 54.242 54.840 -0.276 0.000 0.820 34 L CB 1.459 42.976 42.059 -0.903 0.000 1.247 34 L HN 0.769 nan 8.230 nan 0.000 0.416 35 Y N 4.687 124.889 120.300 -0.163 0.000 2.342 35 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 35 Y C -0.757 175.078 175.900 -0.109 0.000 0.965 35 Y CA -0.444 57.580 58.100 -0.126 0.000 1.159 35 Y CB 1.501 39.865 38.460 -0.160 0.000 1.157 35 Y HN 0.423 nan 8.280 nan 0.000 0.486 36 V N 5.768 125.540 119.914 -0.237 0.000 2.370 36 V HA 0.174 4.294 4.120 0.000 0.000 0.283 36 V C -0.607 175.564 176.094 0.128 0.000 1.023 36 V CA -0.812 61.462 62.300 -0.044 0.000 0.857 36 V CB 1.453 33.188 31.823 -0.147 0.000 0.985 36 V HN 0.626 nan 8.190 nan 0.000 0.443 37 D N 3.261 123.811 120.400 0.250 0.000 2.380 37 D HA 0.282 4.922 4.640 0.000 0.000 0.230 37 D C 0.167 176.662 176.300 0.325 0.000 1.154 37 D CA -0.169 54.007 54.000 0.293 0.000 0.859 37 D CB 1.055 42.011 40.800 0.260 0.000 1.045 37 D HN 0.591 nan 8.370 nan 0.000 0.495 38 C N 3.105 122.634 119.300 0.383 0.000 2.668 38 C HA 0.251 4.711 4.460 0.000 0.000 0.301 38 C C 0.283 175.497 174.990 0.373 0.000 1.351 38 C CA -0.640 58.669 59.018 0.484 0.000 1.757 38 C CB -1.026 27.142 27.740 0.712 0.000 2.179 38 C HN 0.484 nan 8.230 nan 0.000 0.586 39 D N 0.760 121.308 120.400 0.247 0.000 2.278 39 D HA 0.292 4.932 4.640 0.000 0.000 0.245 39 D C -1.894 174.463 176.300 0.094 0.000 1.052 39 D CA -2.036 52.057 54.000 0.156 0.000 0.834 39 D CB 2.106 42.985 40.800 0.131 0.000 1.194 39 D HN -0.094 nan 8.370 nan 0.000 0.481 40 P HA -0.095 nan 4.420 nan 0.000 0.222 40 P C 1.013 178.310 177.300 -0.005 0.000 1.147 40 P CA 0.882 63.989 63.100 0.011 0.000 0.790 40 P CB 0.368 32.051 31.700 -0.028 0.000 0.780 41 Q N -1.601 118.200 119.800 0.002 0.000 2.230 41 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 41 Q C 1.145 177.135 176.000 -0.016 0.000 0.963 41 Q CA 0.737 56.531 55.803 -0.015 0.000 0.866 41 Q CB -1.173 27.564 28.738 -0.002 0.000 0.931 41 Q HN 0.198 nan 8.270 nan 0.000 0.452 42 C N 1.645 120.961 119.300 0.025 0.000 4.397 42 C HA -0.137 4.323 4.460 0.000 0.000 0.291 42 C C 1.486 176.494 174.990 0.030 0.000 1.408 42 C CA 0.203 59.245 59.018 0.041 0.000 1.971 42 C CB -2.614 25.121 27.740 -0.008 0.000 1.258 42 C HN 0.501 nan 8.230 nan 0.000 0.795 43 N N 1.145 119.863 118.700 0.030 0.000 2.149 43 N HA -0.106 4.634 4.740 0.000 0.000 0.188 43 N C 1.878 177.390 175.510 0.003 0.000 1.019 43 N CA 1.702 54.761 53.050 0.015 0.000 0.857 43 N CB -0.196 38.304 38.487 0.021 0.000 0.997 43 N HN 0.836 nan 8.380 nan 0.000 0.426 44 A N 0.759 123.597 122.820 0.030 0.000 1.898 44 A HA -0.085 4.235 4.320 0.000 0.000 0.216 44 A C 2.398 179.935 177.584 -0.079 0.000 1.181 44 A CA 1.761 53.778 52.037 -0.033 0.000 0.620 44 A CB -0.912 18.174 19.000 0.144 0.000 0.819 44 A HN 0.288 nan 8.150 nan 0.000 0.442 45 T N 1.011 115.575 114.554 0.017 0.000 2.674 45 T HA -0.163 4.187 4.350 0.000 0.000 0.265 45 T C 1.625 176.337 174.700 0.019 0.000 1.039 45 T CA 1.551 63.672 62.100 0.034 0.000 1.150 45 T CB -0.420 68.519 68.868 0.119 0.000 0.864 45 T HN 0.837 nan 8.240 nan 0.000 0.427 46 Q N 1.109 120.925 119.800 0.026 0.000 2.292 46 Q HA 0.457 4.797 4.340 0.000 0.000 0.235 46 Q C 0.054 176.059 176.000 0.007 0.000 0.910 46 Q CA -0.028 55.791 55.803 0.026 0.000 0.952 46 Q CB -0.451 28.297 28.738 0.017 0.000 1.089 46 Q HN 0.436 nan 8.270 nan 0.000 0.431 50 T N -3.573 111.003 114.554 0.036 0.000 2.899 50 T HA 0.293 4.643 4.350 0.000 0.000 0.284 50 T C 0.802 175.520 174.700 0.029 0.000 1.004 50 T CA -0.703 61.415 62.100 0.029 0.000 1.043 50 T CB 1.699 70.580 68.868 0.021 0.000 1.013 50 T HN 0.693 nan 8.240 nan 0.000 0.518 51 E N 0.753 120.969 120.200 0.027 0.000 2.171 51 E HA -0.209 4.141 4.350 0.000 0.000 0.197 51 E C 2.035 178.649 176.600 0.024 0.000 0.997 51 E CA 1.410 57.828 56.400 0.030 0.000 0.810 51 E CB -0.008 29.705 29.700 0.023 0.000 0.738 51 E HN 0.709 nan 8.360 nan 0.000 0.467 52 E N 1.322 121.531 120.200 0.015 0.000 2.058 52 E HA -0.240 4.111 4.350 0.000 0.000 0.194 52 E C 2.022 178.623 176.600 0.002 0.000 0.997 52 E CA 1.275 57.680 56.400 0.008 0.000 0.801 52 E CB -0.473 29.230 29.700 0.006 0.000 0.746 52 E HN 0.506 nan 8.360 nan 0.000 0.450 53 Q N 0.414 120.216 119.800 0.004 0.000 2.083 53 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 53 Q C 2.294 178.277 176.000 -0.028 0.000 0.969 53 Q CA 1.520 57.317 55.803 -0.010 0.000 0.838 53 Q CB -0.312 28.427 28.738 0.002 0.000 0.900 53 Q HN 0.238 nan 8.270 nan 0.000 0.436 54 T N 1.846 116.409 114.554 0.015 0.000 2.614 54 T HA -0.154 4.196 4.350 0.000 0.000 0.263 54 T C 1.649 176.374 174.700 0.042 0.000 1.055 54 T CA 1.325 63.464 62.100 0.065 0.000 1.162 54 T CB -0.249 68.703 68.868 0.139 0.000 0.863 54 T HN 0.286 nan 8.240 nan 0.000 0.414 55 E N 1.659 121.891 120.200 0.053 0.000 2.171 55 E HA -0.135 4.215 4.350 0.000 0.000 0.197 55 E C 2.438 179.034 176.600 -0.006 0.000 0.997 55 E CA 1.584 58.011 56.400 0.045 0.000 0.810 55 E CB -0.401 29.317 29.700 0.030 0.000 0.738 55 E HN 0.649 nan 8.360 nan 0.000 0.467 56 S N -0.123 115.551 115.700 -0.043 0.000 2.561 56 S HA 0.020 4.490 4.470 0.000 0.000 0.225 56 S C 1.798 176.318 174.600 -0.133 0.000 0.977 56 S CA 0.096 58.258 58.200 -0.064 0.000 0.926 56 S CB 0.075 63.247 63.200 -0.047 0.000 0.769 56 S HN 0.052 nan 8.310 nan 0.000 0.533 57 I N 0.292 120.703 120.570 -0.265 0.000 2.681 57 I HA 0.142 4.312 4.170 0.000 0.000 0.247 57 I C 0.865 176.685 176.117 -0.494 0.000 1.091 57 I CA 0.798 61.795 61.300 -0.506 0.000 1.442 57 I CB -1.175 36.243 38.000 -0.970 0.000 1.219 57 I HN 0.279 nan 8.210 nan 0.000 0.451 58 Y N 2.697 122.982 120.300 -0.025 0.000 2.718 58 Y HA 0.313 4.863 4.550 0.000 0.000 0.322 58 Y C 0.837 176.720 175.900 -0.028 0.000 1.122 58 Y CA -1.424 56.649 58.100 -0.044 0.000 1.348 58 Y CB -1.418 36.986 38.460 -0.092 0.000 1.174 58 Y HN 0.002 nan 8.280 nan 0.000 0.523 65 E N 0.295 120.497 120.200 0.003 0.000 2.107 65 E HA -0.007 4.343 4.350 0.000 0.000 0.191 65 E C 2.078 178.678 176.600 -0.000 0.000 0.982 65 E CA 1.816 58.217 56.400 0.000 0.000 0.809 65 E CB 0.484 30.184 29.700 0.000 0.000 0.756 65 E HN 0.464 nan 8.360 nan 0.000 0.459 66 V N -2.579 117.336 119.914 0.002 0.000 3.660 66 V HA 0.367 4.487 4.120 0.000 0.000 0.276 66 V C 1.972 178.068 176.094 0.004 0.000 1.317 66 V CA 0.706 63.007 62.300 0.002 0.000 1.097 66 V CB 0.212 32.038 31.823 0.004 0.000 0.863 66 V HN 0.063 nan 8.190 nan 0.000 0.438 67 A N 1.928 124.753 122.820 0.007 0.000 2.067 67 A HA -0.058 4.262 4.320 0.000 0.000 0.217 67 A C 2.178 179.773 177.584 0.019 0.000 1.156 67 A CA 1.253 53.298 52.037 0.012 0.000 0.683 67 A CB -0.321 18.688 19.000 0.014 0.000 0.808 67 A HN 0.792 nan 8.150 nan 0.000 0.455 68 E N -0.063 120.146 120.200 0.016 0.000 2.107 68 E HA -0.197 4.153 4.350 0.000 0.000 0.191 68 E C 2.082 178.677 176.600 -0.008 0.000 0.982 68 E CA 0.954 57.368 56.400 0.023 0.000 0.809 68 E CB -0.443 29.262 29.700 0.009 0.000 0.756 68 E HN 0.554 nan 8.360 nan 0.000 0.459 69 R N 1.077 121.563 120.500 -0.023 0.000 2.189 69 R HA -0.050 4.290 4.340 0.000 0.000 0.223 69 R C 1.506 177.795 176.300 -0.019 0.000 1.092 69 R CA 1.385 57.462 56.100 -0.039 0.000 0.989 69 R CB -0.147 30.142 30.300 -0.018 0.000 0.876 69 R HN 0.352 nan 8.270 nan 0.000 0.457 70 N N -0.666 118.034 118.700 0.000 0.000 2.207 70 N HA -0.069 4.671 4.740 0.000 0.000 0.182 70 N C 1.525 177.045 175.510 0.016 0.000 1.020 70 N CA 1.144 54.200 53.050 0.009 0.000 0.858 70 N CB 0.036 38.529 38.487 0.009 0.000 0.991 70 N HN 0.053 nan 8.380 nan 0.000 0.427 71 S N 1.128 116.851 115.700 0.037 0.000 2.399 71 S HA -0.056 4.415 4.470 0.000 0.000 0.231 71 S C 1.845 176.510 174.600 0.110 0.000 1.022 71 S CA 0.810 59.061 58.200 0.084 0.000 0.983 71 S CB -0.189 63.128 63.200 0.195 0.000 0.803 71 S HN 0.143 nan 8.310 nan 0.000 0.480 72 L N 1.422 122.639 121.223 -0.011 0.000 2.131 72 L HA 0.020 4.360 4.340 0.000 0.000 0.210 72 L C 2.462 179.360 176.870 0.047 0.000 1.092 72 L CA 1.420 56.175 54.840 -0.142 0.000 0.759 72 L CB -1.022 40.806 42.059 -0.385 0.000 0.903 72 L HN 0.327 nan 8.230 nan 0.000 0.435 73 A N -1.503 121.345 122.820 0.047 0.000 2.167 73 A HA -0.101 4.219 4.320 0.000 0.000 0.214 73 A C 2.162 179.784 177.584 0.062 0.000 1.151 73 A CA 0.941 53.018 52.037 0.066 0.000 0.735 73 A CB -0.307 18.721 19.000 0.046 0.000 0.802 73 A HN 0.330 nan 8.150 nan 0.000 0.467 74 K N -0.306 120.126 120.400 0.054 0.000 2.361 74 K HA 0.073 4.393 4.320 0.000 0.000 0.194 74 K C 0.817 177.451 176.600 0.057 0.000 1.032 74 K CA 0.858 57.163 56.287 0.030 0.000 1.048 74 K CB 0.431 32.914 32.500 -0.028 0.000 0.842 74 K HN 0.624 nan 8.250 nan 0.000 0.526 75 T N -3.737 110.894 114.554 0.129 0.000 2.870 75 T HA 0.147 4.498 4.350 0.000 0.000 0.277 75 T C 1.101 175.918 174.700 0.195 0.000 1.000 75 T CA -0.780 61.434 62.100 0.189 0.000 0.982 75 T CB 1.057 70.125 68.868 0.334 0.000 1.249 75 T HN -0.211 nan 8.240 nan 0.000 0.589 76 V N 0.127 120.173 119.914 0.221 0.000 2.720 76 V HA -0.083 4.037 4.120 0.000 0.000 0.256 76 V C 1.952 178.162 176.094 0.193 0.000 1.082 76 V CA 1.624 64.034 62.300 0.184 0.000 1.101 76 V CB -1.450 30.509 31.823 0.226 0.000 0.693 76 V HN 0.842 nan 8.190 nan 0.000 0.479 77 Y N 0.883 121.266 120.300 0.138 0.000 2.465 77 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 77 Y C 2.250 178.205 175.900 0.091 0.000 1.150 77 Y CA 1.366 59.551 58.100 0.142 0.000 1.293 77 Y CB -0.304 38.146 38.460 -0.017 0.000 0.977 77 Y HN 0.359 nan 8.280 nan 0.000 0.556 78 A N 0.954 123.915 122.820 0.235 0.000 1.908 78 A HA -0.210 4.110 4.320 0.000 0.000 0.218 78 A C 2.116 179.716 177.584 0.026 0.000 1.181 78 A CA 1.841 53.963 52.037 0.142 0.000 0.627 78 A CB -1.318 17.742 19.000 0.100 0.000 0.818 78 A HN 0.703 nan 8.150 nan 0.000 0.445 79 I N -5.025 115.484 120.570 -0.102 0.000 2.916 79 I HA -0.030 4.140 4.170 0.000 0.000 0.267 79 I C 1.767 177.692 176.117 -0.320 0.000 1.263 79 I CA 1.180 62.346 61.300 -0.224 0.000 1.471 79 I CB -0.393 37.413 38.000 -0.322 0.000 1.089 79 I HN 0.203 nan 8.210 nan 0.000 0.468 80 F N 0.530 120.365 119.950 -0.191 0.000 2.582 80 F HA 0.108 4.635 4.527 0.000 0.000 0.290 80 F C 2.355 178.026 175.800 -0.214 0.000 1.115 80 F CA 0.162 57.988 58.000 -0.289 0.000 1.445 80 F CB -0.020 38.656 39.000 -0.540 0.000 1.126 80 F HN -0.169 nan 8.300 nan 0.000 0.574 81 V N 2.119 122.052 119.914 0.032 0.000 2.252 81 V HA -0.327 3.793 4.120 0.000 0.000 0.255 81 V C -0.166 175.958 176.094 0.051 0.000 1.071 81 V CA 2.465 64.805 62.300 0.066 0.000 1.050 81 V CB -2.069 29.819 31.823 0.109 0.000 0.654 81 V HN 0.218 nan 8.190 nan 0.000 0.448 82 P HA -0.140 nan 4.420 nan 0.000 0.217 82 P C 1.958 179.286 177.300 0.046 0.000 1.150 82 P CA 1.543 64.670 63.100 0.046 0.000 0.832 82 P CB -0.060 31.667 31.700 0.046 0.000 0.787 83 L N -0.534 120.724 121.223 0.058 0.000 2.042 83 L HA -0.133 4.207 4.340 0.000 0.000 0.210 83 L C 3.049 179.935 176.870 0.027 0.000 1.076 83 L CA 1.580 56.457 54.840 0.062 0.000 0.749 83 L CB -0.718 41.410 42.059 0.114 0.000 0.893 83 L HN -0.066 nan 8.230 nan 0.000 0.432 84 R N 0.215 120.718 120.500 0.005 0.000 2.096 84 R HA -0.146 4.194 4.340 0.000 0.000 0.235 84 R C 1.768 178.072 176.300 0.007 0.000 1.127 84 R CA 1.114 57.206 56.100 -0.014 0.000 0.968 84 R CB -0.247 30.037 30.300 -0.027 0.000 0.861 84 R HN 0.470 nan 8.270 nan 0.000 0.440 85 E N -0.163 120.049 120.200 0.021 0.000 2.516 85 E HA -0.007 4.343 4.350 0.000 0.000 0.199 85 E C 0.409 177.023 176.600 0.024 0.000 1.069 85 E CA 0.418 56.833 56.400 0.024 0.000 0.876 85 E CB 0.250 29.968 29.700 0.030 0.000 0.843 85 E HN 0.554 nan 8.360 nan 0.000 0.530 86 G N 1.508 110.321 108.800 0.023 0.000 2.215 86 G HA2 -0.162 3.798 3.960 0.000 0.000 0.198 86 G HA3 -0.162 3.798 3.960 0.000 0.000 0.198 86 G C -0.112 174.806 174.900 0.031 0.000 1.047 86 G CA -0.292 44.822 45.100 0.024 0.000 0.747 86 G HN 0.077 nan 8.290 nan 0.000 0.495 87 E N -0.623 119.600 120.200 0.037 0.000 2.518 87 E HA 0.781 5.131 4.350 0.000 0.000 0.248 87 E C 0.624 177.254 176.600 0.050 0.000 1.028 87 E CA -0.363 56.064 56.400 0.045 0.000 0.922 87 E CB 1.139 30.868 29.700 0.049 0.000 1.299 87 E HN 0.104 nan 8.360 nan 0.000 0.457 88 S N -0.597 115.138 115.700 0.058 0.000 2.820 88 S HA 0.093 4.563 4.470 0.000 0.000 0.265 88 S C -0.295 174.352 174.600 0.079 0.000 1.043 88 S CA -0.279 57.959 58.200 0.063 0.000 1.245 88 S CB 0.827 64.057 63.200 0.049 0.000 1.187 88 S HN 0.195 nan 8.310 nan 0.000 0.673 89 Q N 2.162 122.008 119.800 0.077 0.000 2.348 89 Q HA 0.414 4.754 4.340 0.000 0.000 0.265 89 Q C -0.014 176.031 176.000 0.075 0.000 0.998 89 Q CA -0.342 55.508 55.803 0.078 0.000 0.831 89 Q CB 1.887 30.667 28.738 0.070 0.000 1.251 89 Q HN 0.581 nan 8.270 nan 0.000 0.456 90 I N -0.951 119.669 120.570 0.083 0.000 3.161 90 I HA 0.209 4.379 4.170 0.000 0.000 0.284 90 I C 0.419 176.557 176.117 0.035 0.000 1.252 90 I CA -0.444 60.885 61.300 0.047 0.000 1.374 90 I CB 0.452 38.484 38.000 0.053 0.000 1.359 90 I HN 0.491 nan 8.210 nan 0.000 0.606 91 A N 3.751 126.574 122.820 0.005 0.000 2.492 91 A HA 0.474 4.794 4.320 0.000 0.000 0.254 91 A C 1.221 178.828 177.584 0.038 0.000 1.091 91 A CA 0.196 52.247 52.037 0.023 0.000 0.768 91 A CB 0.306 19.315 19.000 0.016 0.000 1.028 91 A HN 1.091 nan 8.150 nan 0.000 0.498 92 A N 2.636 125.487 122.820 0.051 0.000 1.855 92 A HA -0.030 4.290 4.320 0.000 0.000 0.215 92 A C 1.308 178.928 177.584 0.060 0.000 1.191 92 A CA 1.204 53.279 52.037 0.062 0.000 0.613 92 A CB -0.512 18.526 19.000 0.062 0.000 0.829 92 A HN 0.896 nan 8.150 nan 0.000 0.442 93 E N 0.779 121.010 120.200 0.053 0.000 1.943 93 E HA 0.030 4.380 4.350 0.000 0.000 0.254 93 E C -0.682 175.952 176.600 0.055 0.000 1.239 93 E CA -0.112 56.320 56.400 0.053 0.000 1.027 93 E CB -0.606 29.122 29.700 0.047 0.000 1.087 93 E HN 0.342 nan 8.360 nan 0.000 0.437 94 I N 2.620 123.229 120.570 0.065 0.000 2.297 94 I HA 0.087 4.257 4.170 0.000 0.000 0.291 94 I C -0.434 175.729 176.117 0.078 0.000 1.033 94 I CA -0.385 60.955 61.300 0.068 0.000 1.253 94 I CB 1.585 39.630 38.000 0.075 0.000 1.396 94 I HN 0.235 nan 8.210 nan 0.000 0.476 95 T N 9.164 123.759 114.554 0.068 0.000 3.016 95 T HA 0.521 4.871 4.350 0.000 0.000 0.335 95 T C -1.946 172.797 174.700 0.071 0.000 1.176 95 T CA -1.344 60.797 62.100 0.068 0.000 0.987 95 T CB -0.151 68.749 68.868 0.052 0.000 1.073 95 T HN 0.603 nan 8.240 nan 0.000 0.547 99 S N 0.918 116.662 115.700 0.074 0.000 2.592 99 S HA 0.128 4.598 4.470 0.000 0.000 0.256 99 S C 0.686 175.344 174.600 0.097 0.000 1.369 99 S CA 0.655 58.910 58.200 0.092 0.000 0.984 99 S CB 1.025 64.297 63.200 0.120 0.000 0.919 99 S HN 0.644 nan 8.310 nan 0.000 0.576 100 E N 0.020 120.280 120.200 0.099 0.000 2.571 100 E HA 0.266 4.616 4.350 0.000 0.000 0.204 100 E C 1.804 178.427 176.600 0.038 0.000 0.851 100 E CA -0.030 56.407 56.400 0.062 0.000 1.358 100 E CB -0.152 29.567 29.700 0.032 0.000 1.327 100 E HN 0.616 nan 8.360 nan 0.000 0.665 101 R N -0.871 119.632 120.500 0.005 0.000 2.280 101 R HA 0.032 4.372 4.340 0.000 0.000 0.207 101 R C 0.403 176.470 176.300 -0.389 0.000 1.043 101 R CA 0.932 56.918 56.100 -0.191 0.000 1.006 101 R CB 0.039 30.178 30.300 -0.269 0.000 0.885 101 R HN 0.158 nan 8.270 nan 0.000 0.467 102 F N -1.473 118.473 119.950 -0.006 0.000 2.784 102 F HA 0.322 4.849 4.527 0.000 0.000 0.323 102 F C 1.158 177.078 175.800 0.199 0.000 1.085 102 F CA 0.329 58.389 58.000 0.099 0.000 1.196 102 F CB 1.080 40.059 39.000 -0.035 0.000 1.053 102 F HN 0.079 nan 8.300 nan 0.000 0.578 103 G N 2.267 111.214 108.800 0.246 0.000 2.350 103 G HA2 -0.095 3.865 3.960 0.000 0.000 0.298 103 G HA3 -0.095 3.865 3.960 0.000 0.000 0.298 103 G C -0.549 174.443 174.900 0.154 0.000 1.037 103 G CA 0.580 45.773 45.100 0.155 0.000 1.074 103 G HN 0.572 nan 8.290 nan 0.000 0.511 104 V N -0.427 119.582 119.914 0.158 0.000 2.789 104 V HA 0.511 4.631 4.120 0.000 0.000 0.300 104 V C -0.416 175.756 176.094 0.131 0.000 1.184 104 V CA -0.773 61.614 62.300 0.146 0.000 0.930 104 V CB 1.622 33.515 31.823 0.117 0.000 1.041 104 V HN 0.308 nan 8.190 nan 0.000 0.430 105 D N 3.506 124.016 120.400 0.183 0.000 2.449 105 D HA 0.389 5.029 4.640 0.000 0.000 0.236 105 D C -0.249 176.108 176.300 0.094 0.000 1.149 105 D CA 0.977 55.078 54.000 0.167 0.000 0.878 105 D CB 1.560 42.544 40.800 0.308 0.000 1.198 105 D HN 0.690 nan 8.370 nan 0.000 0.446 106 V N 3.171 123.128 119.914 0.072 0.000 2.612 106 V HA 0.295 4.415 4.120 0.000 0.000 0.301 106 V C -1.176 174.962 176.094 0.073 0.000 1.059 106 V CA -0.851 61.492 62.300 0.072 0.000 0.886 106 V CB 1.508 33.346 31.823 0.025 0.000 1.007 106 V HN 0.486 nan 8.190 nan 0.000 0.426 107 L N 10.058 131.328 121.223 0.077 0.000 2.363 107 L HA 0.423 4.763 4.340 0.000 0.000 0.286 107 L C -1.841 175.108 176.870 0.132 0.000 1.106 107 L CA -1.586 53.305 54.840 0.086 0.000 0.859 107 L CB 1.436 43.537 42.059 0.070 0.000 1.223 107 L HN 0.567 nan 8.230 nan 0.000 0.446 108 P HA -0.017 nan 4.420 nan 0.000 0.264 108 P C 0.095 177.531 177.300 0.227 0.000 1.183 108 P CA 0.020 63.216 63.100 0.161 0.000 0.763 108 P CB 0.744 32.512 31.700 0.113 0.000 0.807 109 G N 1.722 110.669 108.800 0.245 0.000 2.588 109 G HA2 0.291 4.251 3.960 0.000 0.000 0.281 109 G HA3 0.291 4.251 3.960 0.000 0.000 0.281 109 G C -0.859 174.234 174.900 0.322 0.000 1.236 109 G CA 0.015 45.272 45.100 0.262 0.000 0.969 109 G HN 0.737 nan 8.290 nan 0.000 0.504 110 H N -0.127 119.046 119.070 0.171 0.000 3.087 110 H HA 0.251 4.807 4.556 -0.000 0.000 0.348 110 H C -2.055 173.297 175.328 0.040 0.000 1.092 110 H CA -1.288 54.838 56.048 0.131 0.000 1.285 110 H CB 2.983 32.848 29.762 0.172 0.000 1.875 110 H HN 0.258 nan 8.280 nan 0.000 0.512 111 P HA -0.080 nan 4.420 nan 0.000 0.226 111 P C 0.801 178.197 177.300 0.160 0.000 1.146 111 P CA 1.049 64.187 63.100 0.063 0.000 0.773 111 P CB 0.086 31.740 31.700 -0.077 0.000 0.772 112 A N -0.462 122.598 122.820 0.399 0.000 2.235 112 A HA 0.056 4.376 4.320 0.000 0.000 0.208 112 A C 2.108 179.781 177.584 0.149 0.000 1.172 112 A CA 0.138 52.237 52.037 0.104 0.000 0.786 112 A CB -1.334 17.461 19.000 -0.342 0.000 0.804 112 A HN 0.153 nan 8.150 nan 0.000 0.479 113 L N 0.356 121.663 121.223 0.140 0.000 2.456 113 L HA -0.157 4.183 4.340 0.000 0.000 0.224 113 L C 2.808 179.541 176.870 -0.228 0.000 1.148 113 L CA 1.139 55.954 54.840 -0.041 0.000 0.825 113 L CB -0.276 41.721 42.059 -0.103 0.000 0.937 113 L HN 0.662 nan 8.230 nan 0.000 0.450 114 S N -0.722 114.902 115.700 -0.127 0.000 2.383 114 S HA -0.287 4.183 4.470 0.000 0.000 0.229 114 S C 1.769 176.268 174.600 -0.167 0.000 1.030 114 S CA 1.134 59.240 58.200 -0.156 0.000 1.002 114 S CB -0.366 62.783 63.200 -0.085 0.000 0.829 114 S HN 0.530 nan 8.310 nan 0.000 0.467 115 Q N 0.467 120.204 119.800 -0.106 0.000 2.124 115 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 115 Q C 2.172 178.042 176.000 -0.217 0.000 0.977 115 Q CA 1.341 57.083 55.803 -0.102 0.000 0.850 115 Q CB -0.403 28.334 28.738 -0.001 0.000 0.901 115 Q HN 0.494 nan 8.270 nan 0.000 0.429 116 I N 1.297 121.644 120.570 -0.371 0.000 2.286 116 I HA -0.223 3.947 4.170 0.000 0.000 0.248 116 I C 1.976 177.798 176.117 -0.491 0.000 1.115 116 I CA 1.457 62.387 61.300 -0.617 0.000 1.392 116 I CB -1.055 36.293 38.000 -1.086 0.000 1.065 116 I HN 0.305 nan 8.210 nan 0.000 0.418 117 E N 0.522 120.432 120.200 -0.483 0.000 2.209 117 E HA -0.236 4.114 4.350 0.000 0.000 0.196 117 E C 1.503 178.011 176.600 -0.153 0.000 0.993 117 E CA 1.116 57.325 56.400 -0.319 0.000 0.819 117 E CB -0.016 29.501 29.700 -0.305 0.000 0.745 117 E HN 0.500 nan 8.360 nan 0.000 0.477 118 D N 0.367 120.674 120.400 -0.155 0.000 2.249 118 D HA -0.002 4.638 4.640 0.000 0.000 0.205 118 D C 1.129 177.383 176.300 -0.076 0.000 0.962 118 D CA 0.176 54.121 54.000 -0.092 0.000 0.860 118 D CB 0.143 40.895 40.800 -0.080 0.000 0.955 118 D HN 0.114 nan 8.370 nan 0.000 0.505 122 D N 1.106 121.545 120.400 0.065 0.000 2.137 122 D HA 0.031 4.671 4.640 0.000 0.000 0.202 122 D C 1.557 177.915 176.300 0.096 0.000 0.970 122 D CA 1.327 55.366 54.000 0.065 0.000 0.837 122 D CB 0.101 40.916 40.800 0.026 0.000 0.981 122 D HN 0.405 nan 8.370 nan 0.000 0.475 123 S N 0.185 115.945 115.700 0.102 0.000 2.382 123 S HA -0.123 4.347 4.470 0.000 0.000 0.228 123 S C 1.563 176.256 174.600 0.156 0.000 1.027 123 S CA 0.469 58.730 58.200 0.102 0.000 0.991 123 S CB -0.378 62.876 63.200 0.090 0.000 0.823 123 S HN 0.503 nan 8.310 nan 0.000 0.469 124 W N 2.425 123.733 121.300 0.012 0.000 2.402 124 W HA -0.134 4.526 4.660 0.000 0.000 0.286 124 W C 2.064 178.599 176.519 0.027 0.000 1.221 124 W CA 1.665 59.024 57.345 0.024 0.000 1.257 124 W CB -0.442 29.029 29.460 0.019 0.000 1.120 124 W HN 0.337 nan 8.180 nan 0.000 0.551 125 Q N 0.845 120.825 119.800 0.300 0.000 2.016 125 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 125 Q C 2.261 178.300 176.000 0.065 0.000 0.978 125 Q CA 2.989 58.904 55.803 0.186 0.000 0.833 125 Q CB -0.834 27.986 28.738 0.136 0.000 0.895 125 Q HN 0.025 nan 8.270 nan 0.000 0.427 126 S N 0.290 116.018 115.700 0.047 0.000 2.442 126 S HA -0.061 4.409 4.470 0.000 0.000 0.236 126 S C 1.817 176.397 174.600 -0.033 0.000 1.007 126 S CA 0.715 58.918 58.200 0.005 0.000 0.965 126 S CB -0.417 62.789 63.200 0.010 0.000 0.773 126 S HN 0.556 nan 8.310 nan 0.000 0.504 127 A N 1.659 124.442 122.820 -0.061 0.000 1.930 127 A HA 0.053 4.373 4.320 0.000 0.000 0.217 127 A C 2.009 179.492 177.584 -0.169 0.000 1.175 127 A CA 0.924 52.886 52.037 -0.125 0.000 0.627 127 A CB -0.606 18.248 19.000 -0.243 0.000 0.815 127 A HN 0.476 nan 8.150 nan 0.000 0.443 128 L N -0.588 120.537 121.223 -0.163 0.000 2.191 128 L HA -0.089 4.251 4.340 0.000 0.000 0.212 128 L C 2.292 179.102 176.870 -0.099 0.000 1.103 128 L CA 0.814 55.575 54.840 -0.132 0.000 0.769 128 L CB -0.533 41.490 42.059 -0.060 0.000 0.908 128 L HN 0.477 nan 8.230 nan 0.000 0.438 129 G N -0.652 108.101 108.800 -0.077 0.000 3.332 129 G HA2 0.041 4.001 3.960 0.000 0.000 0.242 129 G HA3 0.041 4.001 3.960 0.000 0.000 0.242 129 G C 0.815 175.660 174.900 -0.091 0.000 1.276 129 G CA -0.353 44.705 45.100 -0.069 0.000 0.988 129 G HN 0.355 nan 8.290 nan 0.000 0.517 130 R N -1.327 119.099 120.500 -0.124 0.000 3.946 130 R HA -0.149 4.191 4.340 0.000 0.000 0.329 130 R C -0.003 176.211 176.300 -0.143 0.000 1.209 130 R CA 0.852 56.859 56.100 -0.155 0.000 0.909 130 R CB -1.247 28.973 30.300 -0.134 0.000 1.355 130 R HN 0.417 nan 8.270 nan 0.000 0.539 131 Q N 0.650 120.384 119.800 -0.109 0.000 2.359 131 Q HA 0.006 4.346 4.340 0.000 0.000 0.249 131 Q C 1.510 177.446 176.000 -0.106 0.000 1.181 131 Q CA 1.076 56.826 55.803 -0.088 0.000 0.897 131 Q CB 0.830 29.536 28.738 -0.054 0.000 1.424 131 Q HN 0.360 nan 8.270 nan 0.000 0.478 132 T N -1.157 113.289 114.554 -0.181 0.000 2.869 132 T HA -0.188 4.162 4.350 0.000 0.000 0.270 132 T C 1.657 176.220 174.700 -0.228 0.000 1.082 132 T CA 1.227 63.138 62.100 -0.316 0.000 1.123 132 T CB -0.056 68.396 68.868 -0.694 0.000 0.856 132 T HN 0.570 nan 8.240 nan 0.000 0.499 133 G N 2.971 111.694 108.800 -0.129 0.000 2.552 133 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 133 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 133 G C -0.050 174.823 174.900 -0.045 0.000 1.240 133 G CA 0.903 45.958 45.100 -0.075 0.000 0.796 133 G HN 0.548 nan 8.290 nan 0.000 0.568 134 P HA -0.098 nan 4.420 nan 0.000 0.220 134 P C 1.697 178.981 177.300 -0.027 0.000 1.148 134 P CA 0.704 63.799 63.100 -0.007 0.000 0.803 134 P CB -0.142 31.560 31.700 0.004 0.000 0.782 135 F N 1.778 121.623 119.950 -0.176 0.000 2.202 135 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 135 F C 2.499 178.193 175.800 -0.176 0.000 1.082 135 F CA 1.330 59.200 58.000 -0.217 0.000 1.313 135 F CB -0.591 38.279 39.000 -0.217 0.000 1.024 135 F HN -0.276 nan 8.300 nan 0.000 0.495 136 R N 0.101 120.445 120.500 -0.260 0.000 2.073 136 R HA -0.013 4.327 4.340 0.000 0.000 0.229 136 R C 2.488 178.717 176.300 -0.118 0.000 1.120 136 R CA 1.167 57.134 56.100 -0.220 0.000 0.967 136 R CB -0.153 30.095 30.300 -0.087 0.000 0.862 136 R HN 0.211 nan 8.270 nan 0.000 0.436 137 R N 0.605 121.075 120.500 -0.050 0.000 2.120 137 R HA -0.107 4.233 4.340 0.000 0.000 0.234 137 R C 2.282 178.664 176.300 0.137 0.000 1.123 137 R CA 1.661 57.802 56.100 0.068 0.000 0.975 137 R CB -0.531 29.813 30.300 0.073 0.000 0.866 137 R HN 0.438 nan 8.270 nan 0.000 0.446 138 I N -1.892 118.651 120.570 -0.045 0.000 3.001 138 I HA -0.094 4.076 4.170 0.000 0.000 0.268 138 I C 0.786 176.841 176.117 -0.104 0.000 1.267 138 I CA 1.269 62.572 61.300 0.006 0.000 1.472 138 I CB -0.216 37.718 38.000 -0.110 0.000 1.089 138 I HN 0.046 nan 8.210 nan 0.000 0.468 139 H N 1.650 120.670 119.070 -0.083 0.000 2.567 139 H HA 0.055 4.611 4.556 0.000 0.000 0.294 139 H C 1.295 176.528 175.328 -0.158 0.000 1.050 139 H CA -0.206 55.717 56.048 -0.207 0.000 1.168 139 H CB -0.430 29.172 29.762 -0.267 0.000 1.422 139 H HN 0.742 nan 8.280 nan 0.000 0.562 140 W N 0.491 121.827 121.300 0.061 0.000 2.350 140 W HA -0.124 4.536 4.660 0.000 0.000 0.289 140 W C 1.546 178.085 176.519 0.033 0.000 1.215 140 W CA 0.971 58.346 57.345 0.051 0.000 1.236 140 W CB -0.999 28.523 29.460 0.103 0.000 1.130 140 W HN 0.160 nan 8.180 nan 0.000 0.541 141 A N 2.110 124.117 122.820 -1.356 0.000 1.940 141 A HA -0.048 4.272 4.320 0.000 0.000 0.219 141 A C 2.429 179.752 177.584 -0.435 0.000 1.176 141 A CA 2.687 53.923 52.037 -1.336 0.000 0.631 141 A CB -1.496 16.595 19.000 -1.516 0.000 0.814 141 A HN 0.417 nan 8.150 nan 0.000 0.446 142 G N -1.330 107.298 108.800 -0.287 0.000 2.395 142 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 142 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 142 G C 1.548 176.456 174.900 0.013 0.000 1.177 142 G CA 0.772 45.807 45.100 -0.109 0.000 0.794 142 G HN 0.592 nan 8.290 nan 0.000 0.532 143 Q N -0.529 119.288 119.800 0.029 0.000 2.133 143 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 143 Q C 2.447 178.542 176.000 0.158 0.000 0.991 143 Q CA 1.446 57.303 55.803 0.091 0.000 0.867 143 Q CB -0.272 28.535 28.738 0.116 0.000 0.911 143 Q HN 0.450 nan 8.270 nan 0.000 0.417 144 L N 0.356 121.677 121.223 0.164 0.000 1.988 144 L HA -0.065 4.275 4.340 0.000 0.000 0.207 144 L C 2.198 179.168 176.870 0.167 0.000 1.071 144 L CA 2.088 57.035 54.840 0.179 0.000 0.744 144 L CB -0.813 41.387 42.059 0.234 0.000 0.893 144 L HN 0.106 nan 8.230 nan 0.000 0.433 145 A N -1.432 121.487 122.820 0.164 0.000 2.084 145 A HA -0.300 4.020 4.320 0.000 0.000 0.221 145 A C 2.341 180.022 177.584 0.161 0.000 1.161 145 A CA 1.917 54.044 52.037 0.151 0.000 0.653 145 A CB -1.131 17.960 19.000 0.151 0.000 0.802 145 A HN 0.808 nan 8.150 nan 0.000 0.457 146 H N -0.261 118.854 119.070 0.076 0.000 2.399 146 H HA 0.337 4.893 4.556 0.000 0.000 0.300 146 H C 1.360 176.737 175.328 0.080 0.000 1.048 146 H CA 0.946 57.037 56.048 0.072 0.000 1.370 146 H CB -0.426 29.370 29.762 0.057 0.000 1.428 146 H HN 0.428 nan 8.280 nan 0.000 0.534 150 R N 1.088 121.485 120.500 -0.171 0.000 2.097 150 R HA -0.122 4.218 4.340 0.000 0.000 0.236 150 R C 0.519 176.787 176.300 -0.053 0.000 1.135 150 R CA 2.342 58.338 56.100 -0.173 0.000 0.934 150 R CB -0.186 29.979 30.300 -0.224 0.000 0.846 150 R HN 0.107 nan 8.270 nan 0.000 0.431 151 D N 1.039 121.430 120.400 -0.015 0.000 2.352 151 D HA -0.020 4.620 4.640 0.000 0.000 0.236 151 D C -0.487 175.817 176.300 0.006 0.000 1.148 151 D CA 0.277 54.282 54.000 0.008 0.000 0.844 151 D CB -0.467 40.352 40.800 0.031 0.000 0.933 151 D HN 0.331 nan 8.370 nan 0.000 0.507 152 D N 1.155 121.557 120.400 0.003 0.000 3.164 152 D HA -0.251 4.389 4.640 0.000 0.000 0.200 152 D C 0.733 177.019 176.300 -0.023 0.000 1.222 152 D CA 0.636 54.639 54.000 0.004 0.000 0.871 152 D CB -0.110 40.687 40.800 -0.005 0.000 0.831 152 D HN 0.273 nan 8.370 nan 0.000 0.389 153 R N 1.038 121.531 120.500 -0.011 0.000 2.276 153 R HA 0.169 4.509 4.340 0.000 0.000 0.195 153 R C 0.043 176.072 176.300 -0.451 0.000 0.908 153 R CA 0.271 56.252 56.100 -0.198 0.000 1.083 153 R CB 0.548 30.794 30.300 -0.089 0.000 1.182 153 R HN 0.322 nan 8.270 nan 0.000 0.608 154 Y N -0.355 119.976 120.300 0.051 0.000 2.605 154 Y HA 0.285 4.835 4.550 0.000 0.000 0.343 154 Y C 0.419 176.370 175.900 0.085 0.000 1.036 154 Y CA -1.174 56.969 58.100 0.073 0.000 1.065 154 Y CB 1.389 39.900 38.460 0.084 0.000 1.288 154 Y HN -0.212 nan 8.280 nan 0.000 0.481 155 D N -0.167 120.402 120.400 0.283 0.000 2.431 155 D HA 0.183 4.823 4.640 0.000 0.000 0.227 155 D C -0.463 176.025 176.300 0.313 0.000 1.030 155 D CA 0.937 55.078 54.000 0.235 0.000 0.897 155 D CB 1.182 42.082 40.800 0.167 0.000 1.058 155 D HN 0.137 nan 8.370 nan 0.000 0.500 156 V N 1.401 121.531 119.914 0.360 0.000 2.925 156 V HA 0.438 4.559 4.120 0.000 0.000 0.311 156 V C -0.649 175.601 176.094 0.261 0.000 1.104 156 V CA -0.740 61.776 62.300 0.361 0.000 0.954 156 V CB 3.137 35.308 31.823 0.580 0.000 1.022 156 V HN -0.082 nan 8.190 nan 0.000 0.427 157 I N 3.755 124.395 120.570 0.117 0.000 2.476 157 I HA 0.426 4.596 4.170 0.000 0.000 0.281 157 I C -1.172 174.857 176.117 -0.147 0.000 1.040 157 I CA -0.158 61.108 61.300 -0.057 0.000 1.094 157 I CB 1.505 39.377 38.000 -0.214 0.000 1.219 157 I HN 0.388 nan 8.210 nan 0.000 0.450 158 F N 5.497 125.222 119.950 -0.375 0.000 2.375 158 F HA 0.464 4.991 4.527 -0.000 0.000 0.333 158 F C -0.123 175.271 175.800 -0.676 0.000 1.104 158 F CA -0.170 57.586 58.000 -0.407 0.000 1.149 158 F CB 0.771 39.493 39.000 -0.464 0.000 1.190 158 F HN 0.152 nan 8.300 nan 0.000 0.533 159 F N 1.299 121.201 119.950 -0.080 0.000 2.493 159 F HA 0.310 4.837 4.527 0.000 0.000 0.329 159 F C -0.370 175.423 175.800 -0.011 0.000 1.126 159 F CA -0.958 57.010 58.000 -0.054 0.000 0.937 159 F CB 1.515 40.526 39.000 0.019 0.000 1.146 159 F HN 0.259 nan 8.300 nan 0.000 0.442 160 D N 2.975 123.480 120.400 0.175 0.000 2.391 160 D HA 0.590 5.230 4.640 0.000 0.000 0.245 160 D C -1.076 175.392 176.300 0.280 0.000 1.069 160 D CA -0.188 53.950 54.000 0.231 0.000 0.831 160 D CB 1.720 42.693 40.800 0.289 0.000 1.204 160 D HN 0.316 nan 8.370 nan 0.000 0.503 161 V N 0.690 120.747 119.914 0.237 0.000 3.155 161 V HA 1.001 5.121 4.120 0.000 0.000 0.313 161 V C 0.744 176.881 176.094 0.072 0.000 1.162 161 V CA -0.801 61.622 62.300 0.204 0.000 1.048 161 V CB 1.201 33.160 31.823 0.227 0.000 1.092 161 V HN 0.471 nan 8.190 nan 0.000 0.447 162 G N -0.214 108.621 108.800 0.058 0.000 2.543 162 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 162 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 162 G C -1.508 173.286 174.900 -0.177 0.000 1.310 162 G CA -0.803 44.281 45.100 -0.026 0.000 1.025 162 G HN 0.719 nan 8.290 nan 0.000 0.502 163 P HA 0.038 nan 4.420 nan 0.000 0.241 163 P C 0.980 178.152 177.300 -0.214 0.000 1.191 163 P CA 0.182 63.140 63.100 -0.237 0.000 0.771 163 P CB 0.230 31.854 31.700 -0.126 0.000 0.929 164 S N 0.326 115.943 115.700 -0.138 0.000 2.569 164 S HA 0.068 4.538 4.470 0.000 0.000 0.274 164 S C 0.839 175.342 174.600 -0.163 0.000 1.353 164 S CA -0.099 58.030 58.200 -0.118 0.000 1.023 164 S CB -0.083 63.088 63.200 -0.048 0.000 0.876 164 S HN 0.048 nan 8.310 nan 0.000 0.540 165 L N 3.035 124.093 121.223 -0.274 0.000 3.168 165 L HA 0.346 4.686 4.340 0.000 0.000 0.277 165 L C 1.343 178.076 176.870 -0.229 0.000 1.245 165 L CA -0.444 54.072 54.840 -0.541 0.000 1.035 165 L CB -0.382 41.065 42.059 -1.020 0.000 1.399 165 L HN 0.803 nan 8.230 nan 0.000 0.580 166 G N 0.752 109.471 108.800 -0.135 0.000 2.684 166 G HA2 0.146 4.106 3.960 0.000 0.000 0.255 166 G HA3 0.146 4.106 3.960 0.000 0.000 0.255 166 G C -1.791 172.993 174.900 -0.194 0.000 1.219 166 G CA -0.655 44.377 45.100 -0.114 0.000 0.901 166 G HN -0.007 nan 8.290 nan 0.000 0.548 167 P HA -0.157 nan 4.420 nan 0.000 0.215 167 P C 1.692 178.836 177.300 -0.259 0.000 1.153 167 P CA 0.775 63.592 63.100 -0.473 0.000 0.853 167 P CB -0.003 31.496 31.700 -0.335 0.000 0.788 168 F N 1.109 120.955 119.950 -0.174 0.000 2.027 168 F HA -0.285 4.242 4.527 0.000 0.000 0.297 168 F C 1.890 177.665 175.800 -0.043 0.000 1.129 168 F CA 1.876 59.838 58.000 -0.063 0.000 1.195 168 F CB -1.362 37.602 39.000 -0.061 0.000 0.960 168 F HN -0.097 nan 8.300 nan 0.000 0.485 169 N N -0.412 118.196 118.700 -0.153 0.000 2.205 169 N HA -0.210 4.530 4.740 0.000 0.000 0.186 169 N C 1.958 177.216 175.510 -0.419 0.000 1.015 169 N CA 0.868 53.797 53.050 -0.202 0.000 0.862 169 N CB -0.115 38.441 38.487 0.115 0.000 0.986 169 N HN 0.364 nan 8.380 nan 0.000 0.429 170 R N 0.145 120.284 120.500 -0.602 0.000 2.073 170 R HA -0.096 4.244 4.340 0.000 0.000 0.234 170 R C 2.588 178.464 176.300 -0.708 0.000 1.134 170 R CA 1.862 57.314 56.100 -1.079 0.000 0.952 170 R CB -0.641 28.781 30.300 -1.463 0.000 0.850 170 R HN 0.390 nan 8.270 nan 0.000 0.433 171 T N -1.323 112.986 114.554 -0.408 0.000 2.881 171 T HA -0.075 4.275 4.350 0.000 0.000 0.270 171 T C 1.958 176.354 174.700 -0.506 0.000 1.068 171 T CA 1.222 63.171 62.100 -0.251 0.000 1.131 171 T CB -0.373 68.518 68.868 0.039 0.000 0.871 171 T HN -0.028 nan 8.240 nan 0.000 0.479 172 V N 1.343 120.914 119.914 -0.572 0.000 2.307 172 V HA -0.035 4.085 4.120 0.000 0.000 0.245 172 V C 2.682 178.392 176.094 -0.639 0.000 1.045 172 V CA 0.993 62.870 62.300 -0.704 0.000 1.024 172 V CB -0.694 30.822 31.823 -0.513 0.000 0.651 172 V HN 0.362 nan 8.190 nan 0.000 0.449 173 L N -0.368 120.565 121.223 -0.484 0.000 2.265 173 L HA -0.111 4.229 4.340 0.000 0.000 0.215 173 L C 2.234 178.925 176.870 -0.298 0.000 1.117 173 L CA 1.631 56.251 54.840 -0.367 0.000 0.782 173 L CB -1.348 40.505 42.059 -0.342 0.000 0.914 173 L HN 0.315 nan 8.230 nan 0.000 0.441 174 L N -0.738 120.275 121.223 -0.350 0.000 2.017 174 L HA -0.132 4.208 4.340 0.000 0.000 0.208 174 L C 2.247 178.937 176.870 -0.300 0.000 1.073 174 L CA 1.508 56.167 54.840 -0.301 0.000 0.745 174 L CB -1.172 40.722 42.059 -0.275 0.000 0.894 174 L HN 0.376 nan 8.230 nan 0.000 0.432 175 G N -1.065 107.467 108.800 -0.447 0.000 2.882 175 G HA2 -0.045 3.915 3.960 0.000 0.000 0.206 175 G HA3 -0.045 3.915 3.960 0.000 0.000 0.206 175 G C 0.298 175.062 174.900 -0.226 0.000 1.155 175 G CA -0.217 44.652 45.100 -0.385 0.000 0.800 175 G HN 0.296 nan 8.290 nan 0.000 0.524 176 C N 0.530 119.712 119.300 -0.198 0.000 2.350 176 C HA 0.359 4.819 4.460 0.000 0.000 0.348 176 C C 1.119 176.131 174.990 0.037 0.000 1.260 176 C CA -0.822 58.173 59.018 -0.038 0.000 1.966 176 C CB 1.510 29.235 27.740 -0.025 0.000 2.380 176 C HN 0.425 nan 8.230 nan 0.000 0.535 177 D N 0.701 121.156 120.400 0.092 0.000 2.271 177 D HA 0.180 4.820 4.640 0.000 0.000 0.206 177 D C 0.662 177.052 176.300 0.149 0.000 0.967 177 D CA 0.947 55.038 54.000 0.152 0.000 0.867 177 D CB 0.490 41.427 40.800 0.228 0.000 0.960 177 D HN 0.744 nan 8.370 nan 0.000 0.509 178 A N -0.024 122.878 122.820 0.136 0.000 2.581 178 A HA 0.623 4.943 4.320 0.000 0.000 0.290 178 A C -1.842 175.902 177.584 0.267 0.000 1.119 178 A CA -0.798 51.340 52.037 0.169 0.000 0.670 178 A CB 1.258 20.270 19.000 0.020 0.000 1.280 178 A HN 0.063 nan 8.150 nan 0.000 0.425 179 F N -1.560 118.381 119.950 -0.014 0.000 2.672 179 F HA 0.666 5.193 4.527 0.000 0.000 0.311 179 F C -1.574 174.203 175.800 -0.038 0.000 1.113 179 F CA -1.048 56.939 58.000 -0.022 0.000 0.996 179 F CB 0.463 39.539 39.000 0.127 0.000 1.286 179 F HN 0.453 nan 8.300 nan 0.000 0.441 180 V N 1.618 121.325 119.914 -0.346 0.000 2.713 180 V HA 0.639 4.759 4.120 0.000 0.000 0.307 180 V C -0.216 175.915 176.094 0.062 0.000 1.052 180 V CA -0.617 61.449 62.300 -0.389 0.000 0.967 180 V CB 1.966 33.378 31.823 -0.685 0.000 1.019 180 V HN 0.914 nan 8.190 nan 0.000 0.459 181 T N 5.569 120.271 114.554 0.246 0.000 3.154 181 T HA 0.330 4.680 4.350 0.000 0.000 0.381 181 T C -2.629 172.293 174.700 0.370 0.000 1.368 181 T CA -0.907 61.490 62.100 0.495 0.000 1.155 181 T CB 0.904 70.221 68.868 0.749 0.000 1.120 181 T HN 0.511 nan 8.240 nan 0.000 0.570 182 P HA 0.389 nan 4.420 nan 0.000 0.285 182 P C -0.368 177.034 177.300 0.169 0.000 1.259 182 P CA -0.139 63.111 63.100 0.250 0.000 0.794 182 P CB 1.533 33.414 31.700 0.303 0.000 0.940 183 T N 0.749 115.357 114.554 0.090 0.000 2.816 183 T HA 0.635 4.985 4.350 0.000 0.000 0.299 183 T C -0.212 174.513 174.700 0.042 0.000 1.230 183 T CA -0.391 61.746 62.100 0.062 0.000 1.007 183 T CB 1.242 70.085 68.868 -0.040 0.000 1.289 183 T HN 0.378 nan 8.240 nan 0.000 0.508 184 A N 0.662 123.538 122.820 0.094 0.000 2.918 184 A HA 0.724 5.044 4.320 0.000 0.000 0.217 184 A C 1.066 178.659 177.584 0.014 0.000 1.936 184 A CA 0.750 52.834 52.037 0.079 0.000 0.878 184 A CB -0.400 18.685 19.000 0.142 0.000 1.828 184 A HN 1.456 nan 8.150 nan 0.000 0.716 185 T N -2.212 112.411 114.554 0.115 0.000 3.781 185 T HA 0.121 4.471 4.350 0.000 0.000 0.313 185 T C -0.040 174.899 174.700 0.399 0.000 0.881 185 T CA 0.309 62.474 62.100 0.108 0.000 0.935 185 T CB -0.924 67.934 68.868 -0.016 0.000 1.187 185 T HN 0.767 nan 8.240 nan 0.000 0.663 186 D N 1.277 121.903 120.400 0.377 0.000 2.376 186 D HA 0.129 4.769 4.640 0.000 0.000 0.268 186 D C 1.140 177.708 176.300 0.446 0.000 1.252 186 D CA -0.819 53.440 54.000 0.431 0.000 1.041 186 D CB 0.983 41.983 40.800 0.333 0.000 1.109 186 D HN -0.000 nan 8.370 nan 0.000 0.552 187 L N -0.973 120.513 121.223 0.440 0.000 2.034 187 L HA -0.100 4.240 4.340 0.000 0.000 0.203 187 L C 2.538 179.558 176.870 0.250 0.000 1.074 187 L CA 1.239 56.272 54.840 0.321 0.000 0.748 187 L CB -1.031 41.245 42.059 0.362 0.000 0.905 187 L HN 0.281 nan 8.230 nan 0.000 0.439 188 F N 0.641 120.670 119.950 0.131 0.000 2.250 188 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 188 F C 3.154 179.042 175.800 0.146 0.000 1.077 188 F CA 1.472 59.542 58.000 0.118 0.000 1.348 188 F CB -0.978 38.079 39.000 0.094 0.000 1.040 188 F HN 0.234 nan 8.300 nan 0.000 0.509 189 S N -0.092 115.821 115.700 0.355 0.000 2.345 189 S HA -0.240 4.230 4.470 0.000 0.000 0.220 189 S C 2.156 176.939 174.600 0.305 0.000 1.031 189 S CA 1.173 59.562 58.200 0.316 0.000 0.996 189 S CB -0.867 62.538 63.200 0.342 0.000 0.882 189 S HN 0.391 nan 8.310 nan 0.000 0.445 190 F N 1.744 121.767 119.950 0.121 0.000 2.043 190 F HA -0.223 4.304 4.527 0.000 0.000 0.297 190 F C 2.400 178.105 175.800 -0.158 0.000 1.121 190 F CA 2.425 60.321 58.000 -0.174 0.000 1.199 190 F CB -0.811 37.882 39.000 -0.511 0.000 0.968 190 F HN 0.454 nan 8.300 nan 0.000 0.478 191 H N 0.198 118.995 119.070 -0.456 0.000 2.431 191 H HA -0.197 4.359 4.556 0.000 0.000 0.297 191 H C 1.942 177.067 175.328 -0.338 0.000 1.115 191 H CA 1.683 57.419 56.048 -0.520 0.000 1.277 191 H CB -0.394 29.150 29.762 -0.363 0.000 1.372 191 H HN 0.369 nan 8.280 nan 0.000 0.516 192 A N -0.506 122.236 122.820 -0.130 0.000 1.898 192 A HA -0.058 4.262 4.320 0.000 0.000 0.214 192 A C 2.394 179.970 177.584 -0.013 0.000 1.183 192 A CA 0.892 52.890 52.037 -0.065 0.000 0.622 192 A CB -1.088 17.961 19.000 0.082 0.000 0.824 192 A HN 0.593 nan 8.150 nan 0.000 0.444 193 F N 0.970 120.813 119.950 -0.178 0.000 2.161 193 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 193 F C 2.312 177.966 175.800 -0.243 0.000 1.089 193 F CA 1.006 58.923 58.000 -0.138 0.000 1.282 193 F CB -0.142 38.733 39.000 -0.207 0.000 1.010 193 F HN 0.305 nan 8.300 nan 0.000 0.485 194 G N -0.036 108.488 108.800 -0.459 0.000 2.421 194 G HA2 -0.397 3.563 3.960 0.000 0.000 0.216 194 G HA3 -0.397 3.563 3.960 0.000 0.000 0.216 194 G C 1.275 175.954 174.900 -0.369 0.000 1.171 194 G CA 1.080 45.845 45.100 -0.558 0.000 0.775 194 G HN 0.411 nan 8.290 nan 0.000 0.543 195 N N -0.054 118.440 118.700 -0.343 0.000 2.149 195 N HA -0.091 4.649 4.740 0.000 0.000 0.188 195 N C 2.074 177.547 175.510 -0.062 0.000 1.019 195 N CA 1.106 54.027 53.050 -0.216 0.000 0.857 195 N CB -0.251 38.094 38.487 -0.237 0.000 0.997 195 N HN 0.248 nan 8.380 nan 0.000 0.426 196 L N 0.435 121.644 121.223 -0.022 0.000 1.994 196 L HA -0.012 4.328 4.340 0.000 0.000 0.208 196 L C 2.160 179.196 176.870 0.276 0.000 1.071 196 L CA 2.066 57.004 54.840 0.164 0.000 0.745 196 L CB -1.164 41.077 42.059 0.303 0.000 0.892 196 L HN 0.219 nan 8.230 nan 0.000 0.431 197 A N -0.186 122.629 122.820 -0.007 0.000 1.892 197 A HA -0.263 4.057 4.320 0.000 0.000 0.218 197 A C 2.390 180.012 177.584 0.063 0.000 1.188 197 A CA 2.154 54.155 52.037 -0.060 0.000 0.631 197 A CB -0.658 18.126 19.000 -0.359 0.000 0.822 197 A HN 0.557 nan 8.150 nan 0.000 0.447 198 R N -2.367 118.136 120.500 0.006 0.000 2.115 198 R HA -0.187 4.153 4.340 0.000 0.000 0.230 198 R C 2.003 178.376 176.300 0.122 0.000 1.111 198 R CA 1.396 57.507 56.100 0.018 0.000 0.976 198 R CB -0.414 29.865 30.300 -0.035 0.000 0.870 198 R HN 0.794 nan 8.270 nan 0.000 0.445 199 W N 1.327 122.612 121.300 -0.025 0.000 2.335 199 W HA -0.185 4.475 4.660 0.000 0.000 0.311 199 W C 1.498 178.012 176.519 -0.007 0.000 1.213 199 W CA 1.314 58.643 57.345 -0.026 0.000 1.274 199 W CB -0.557 28.855 29.460 -0.080 0.000 1.148 199 W HN -0.092 nan 8.180 nan 0.000 0.498 200 F N 1.023 120.962 119.950 -0.017 0.000 2.046 200 F HA -0.256 4.271 4.527 0.000 0.000 0.297 200 F C 2.388 177.822 175.800 -0.609 0.000 1.123 200 F CA 2.405 60.127 58.000 -0.463 0.000 1.199 200 F CB -1.318 37.518 39.000 -0.273 0.000 0.972 200 F HN -0.176 nan 8.300 nan 0.000 0.474 201 D N -0.126 120.200 120.400 -0.125 0.000 2.254 201 D HA -0.224 4.416 4.640 0.000 0.000 0.201 201 D C 1.939 178.103 176.300 -0.227 0.000 0.998 201 D CA 1.285 55.180 54.000 -0.175 0.000 0.885 201 D CB -0.164 40.576 40.800 -0.100 0.000 0.915 201 D HN 0.265 nan 8.370 nan 0.000 0.460 202 A N 0.531 123.206 122.820 -0.242 0.000 1.824 202 A HA -0.080 4.240 4.320 0.000 0.000 0.215 202 A C 2.220 179.683 177.584 -0.201 0.000 1.244 202 A CA 1.484 53.416 52.037 -0.174 0.000 0.604 202 A CB -1.475 17.473 19.000 -0.087 0.000 0.900 202 A HN 0.591 nan 8.150 nan 0.000 0.455 203 W N 0.547 121.623 121.300 -0.373 0.000 2.392 203 W HA -0.046 4.614 4.660 0.000 0.000 0.279 203 W C 1.373 177.841 176.519 -0.085 0.000 1.225 203 W CA 1.381 58.584 57.345 -0.237 0.000 1.233 203 W CB -1.278 27.871 29.460 -0.520 0.000 1.122 203 W HN 0.119 nan 8.180 nan 0.000 0.561 204 V N 2.941 122.112 119.914 -1.239 0.000 2.255 204 V HA -0.363 3.757 4.120 0.000 0.000 0.247 204 V C 2.959 178.861 176.094 -0.321 0.000 1.051 204 V CA 3.713 65.422 62.300 -0.985 0.000 1.018 204 V CB -1.580 29.728 31.823 -0.859 0.000 0.641 204 V HN 0.416 nan 8.190 nan 0.000 0.445 205 T N -2.082 112.326 114.554 -0.244 0.000 2.995 205 T HA -0.247 4.103 4.350 0.000 0.000 0.269 205 T C 1.766 176.440 174.700 -0.044 0.000 1.091 205 T CA 1.683 63.714 62.100 -0.115 0.000 1.128 205 T CB -0.193 68.611 68.868 -0.107 0.000 0.891 205 T HN 0.562 nan 8.240 nan 0.000 0.492 206 Q N -0.431 119.371 119.800 0.004 0.000 2.062 206 Q HA -0.087 4.253 4.340 0.000 0.000 0.196 206 Q C 2.121 178.175 176.000 0.090 0.000 0.967 206 Q CA 0.979 56.829 55.803 0.078 0.000 0.832 206 Q CB -0.370 28.483 28.738 0.192 0.000 0.899 206 Q HN 0.718 nan 8.270 nan 0.000 0.442 207 Y N 0.591 120.936 120.300 0.076 0.000 2.256 207 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 207 Y C 1.968 177.886 175.900 0.030 0.000 1.155 207 Y CA 1.500 59.630 58.100 0.050 0.000 1.203 207 Y CB -0.341 38.237 38.460 0.197 0.000 0.980 207 Y HN 0.258 nan 8.280 nan 0.000 0.530 208 A N 0.442 123.246 122.820 -0.027 0.000 1.940 208 A HA -0.236 4.084 4.320 0.000 0.000 0.219 208 A C 2.052 179.553 177.584 -0.139 0.000 1.176 208 A CA 2.056 54.052 52.037 -0.069 0.000 0.631 208 A CB -0.615 18.371 19.000 -0.023 0.000 0.814 208 A HN 0.697 nan 8.150 nan 0.000 0.446 209 E N -0.338 119.782 120.200 -0.134 0.000 2.072 209 E HA -0.084 4.266 4.350 0.000 0.000 0.190 209 E C 1.902 178.377 176.600 -0.208 0.000 0.982 209 E CA 1.054 57.367 56.400 -0.144 0.000 0.803 209 E CB -0.301 29.338 29.700 -0.101 0.000 0.755 209 E HN 0.711 nan 8.360 nan 0.000 0.453 210 I N 1.135 121.544 120.570 -0.267 0.000 2.208 210 I HA -0.288 3.882 4.170 0.000 0.000 0.245 210 I C 2.657 178.569 176.117 -0.341 0.000 1.097 210 I CA 1.208 62.316 61.300 -0.319 0.000 1.363 210 I CB -0.427 37.344 38.000 -0.380 0.000 1.051 210 I HN 0.161 nan 8.210 nan 0.000 0.413 211 H N 1.401 120.160 119.070 -0.518 0.000 2.256 211 H HA -0.231 4.325 4.556 0.000 0.000 0.299 211 H C 2.113 177.262 175.328 -0.297 0.000 1.071 211 H CA 2.267 58.088 56.048 -0.378 0.000 1.280 211 H CB -0.300 29.217 29.762 -0.409 0.000 1.370 211 H HN 0.348 nan 8.280 nan 0.000 0.490 212 E N -0.396 119.605 120.200 -0.332 0.000 2.265 212 E HA -0.098 4.252 4.350 0.000 0.000 0.196 212 E C 2.211 178.653 176.600 -0.263 0.000 0.996 212 E CA 0.933 57.128 56.400 -0.342 0.000 0.832 212 E CB -0.417 29.138 29.700 -0.242 0.000 0.756 212 E HN 0.610 nan 8.360 nan 0.000 0.491 213 G N 0.533 109.176 108.800 -0.262 0.000 2.496 213 G HA2 -0.187 3.773 3.960 0.000 0.000 0.214 213 G HA3 -0.187 3.773 3.960 0.000 0.000 0.214 213 G C 0.626 175.358 174.900 -0.279 0.000 1.234 213 G CA 0.451 45.409 45.100 -0.237 0.000 0.807 213 G HN 0.224 nan 8.290 nan 0.000 0.543 217 E N -0.650 119.543 120.200 -0.012 0.000 2.216 217 E HA -0.104 4.246 4.350 0.000 0.000 0.192 217 E C 1.401 178.101 176.600 0.167 0.000 0.988 217 E CA 1.663 58.075 56.400 0.019 0.000 0.834 217 E CB -0.169 29.497 29.700 -0.057 0.000 0.772 217 E HN 0.656 nan 8.360 nan 0.000 0.479 218 W N 1.612 122.897 121.300 -0.024 0.000 2.481 218 W HA 0.109 4.769 4.660 0.000 0.000 0.293 218 W C 1.514 178.075 176.519 0.071 0.000 1.201 218 W CA 1.124 58.503 57.345 0.056 0.000 1.328 218 W CB -0.285 29.190 29.460 0.025 0.000 1.112 218 W HN 0.022 nan 8.180 nan 0.000 0.546 219 K N 0.575 121.069 120.400 0.157 0.000 2.032 219 K HA -0.200 4.120 4.320 0.000 0.000 0.209 219 K C 1.329 177.967 176.600 0.063 0.000 1.048 219 K CA 1.977 58.271 56.287 0.012 0.000 0.927 219 K CB -0.684 31.808 32.500 -0.013 0.000 0.712 219 K HN 0.141 nan 8.250 nan 0.000 0.441 220 K N -0.069 120.391 120.400 0.101 0.000 3.358 220 K HA -0.081 4.239 4.320 0.000 0.000 0.297 220 K C 0.274 177.008 176.600 0.223 0.000 1.064 220 K CA 0.711 57.060 56.287 0.104 0.000 1.144 220 K CB -0.363 32.170 32.500 0.054 0.000 1.289 220 K HN 0.395 nan 8.250 nan 0.000 0.372 221 Y N -1.445 118.881 120.300 0.044 0.000 2.809 221 Y HA 0.015 4.565 4.550 0.000 0.000 0.322 221 Y C -0.744 175.189 175.900 0.055 0.000 0.901 221 Y CA -0.522 57.622 58.100 0.074 0.000 0.976 221 Y CB 1.196 39.746 38.460 0.150 0.000 1.429 221 Y HN 0.281 nan 8.280 nan 0.000 0.563 222 S N -0.781 114.913 115.700 -0.010 0.000 2.636 222 S HA 0.648 5.118 4.470 0.000 0.000 0.266 222 S C -0.140 174.346 174.600 -0.190 0.000 1.147 222 S CA -0.128 57.973 58.200 -0.165 0.000 0.815 222 S CB 1.208 64.246 63.200 -0.271 0.000 1.119 222 S HN 0.187 nan 8.310 nan 0.000 0.470 223 A N -0.188 122.514 122.820 -0.196 0.000 2.324 223 A HA 0.311 4.631 4.320 0.000 0.000 0.220 223 A C 0.475 177.916 177.584 -0.239 0.000 1.209 223 A CA 0.276 52.205 52.037 -0.181 0.000 0.918 223 A CB -0.385 18.547 19.000 -0.114 0.000 0.959 223 A HN 0.693 nan 8.150 nan 0.000 0.507 224 D N -0.144 120.077 120.400 -0.297 0.000 2.392 224 D HA -0.016 4.624 4.640 0.000 0.000 0.228 224 D C 0.929 176.921 176.300 -0.514 0.000 1.003 224 D CA 0.377 54.190 54.000 -0.312 0.000 0.917 224 D CB -0.021 40.632 40.800 -0.246 0.000 0.890 224 D HN 0.167 nan 8.370 nan 0.000 0.532 225 V N 0.195 119.740 119.914 -0.615 0.000 3.366 225 V HA -0.047 4.073 4.120 0.000 0.000 0.325 225 V C 0.701 176.598 176.094 -0.329 0.000 1.168 225 V CA 1.120 63.006 62.300 -0.689 0.000 1.348 225 V CB -0.401 31.116 31.823 -0.509 0.000 1.069 225 V HN 0.034 nan 8.190 nan 0.000 0.416 226 E N 0.033 120.080 120.200 -0.256 0.000 3.566 226 E HA 0.378 4.728 4.350 0.000 0.000 0.241 226 E C 1.789 178.340 176.600 -0.082 0.000 1.208 226 E CA 0.832 57.158 56.400 -0.123 0.000 1.773 226 E CB -0.124 29.517 29.700 -0.097 0.000 1.818 226 E HN 0.339 nan 8.360 nan 0.000 0.865 227 A N 0.737 123.505 122.820 -0.087 0.000 2.119 227 A HA 0.013 4.333 4.320 0.000 0.000 0.216 227 A C 1.633 179.200 177.584 -0.029 0.000 1.152 227 A CA 0.998 53.010 52.037 -0.042 0.000 0.708 227 A CB -0.139 18.841 19.000 -0.033 0.000 0.805 227 A HN 0.047 nan 8.150 nan 0.000 0.460 228 K N -0.818 119.547 120.400 -0.057 0.000 2.356 228 K HA -0.012 4.308 4.320 0.000 0.000 0.195 228 K C 1.800 178.490 176.600 0.150 0.000 1.037 228 K CA 1.183 57.500 56.287 0.049 0.000 1.014 228 K CB 0.170 32.705 32.500 0.058 0.000 0.815 228 K HN 0.606 nan 8.250 nan 0.000 0.507 229 T N -1.881 112.717 114.554 0.074 0.000 3.037 229 T HA 0.110 4.461 4.350 0.000 0.000 0.251 229 T C 1.706 176.423 174.700 0.030 0.000 1.079 229 T CA -0.233 61.957 62.100 0.149 0.000 1.067 229 T CB 0.198 69.175 68.868 0.180 0.000 0.948 229 T HN -0.068 nan 8.240 nan 0.000 0.496 230 R N 2.065 122.554 120.500 -0.017 0.000 2.083 230 R HA -0.011 4.329 4.340 0.000 0.000 0.237 230 R C -0.550 175.601 176.300 -0.247 0.000 1.137 230 R CA 1.711 57.781 56.100 -0.051 0.000 0.951 230 R CB -1.842 28.456 30.300 -0.003 0.000 0.851 230 R HN 0.482 nan 8.270 nan 0.000 0.434 231 P HA -0.032 nan 4.420 nan 0.000 0.247 231 P C 0.644 177.752 177.300 -0.319 0.000 1.225 231 P CA 0.722 63.359 63.100 -0.771 0.000 0.768 231 P CB 0.072 31.518 31.700 -0.423 0.000 1.020 232 L N -0.781 120.337 121.223 -0.174 0.000 2.640 232 L HA 0.251 4.591 4.340 0.000 0.000 0.230 232 L C 1.117 177.887 176.870 -0.167 0.000 1.123 232 L CA 0.090 54.847 54.840 -0.139 0.000 0.900 232 L CB -0.668 41.305 42.059 -0.144 0.000 1.146 232 L HN -0.128 nan 8.230 nan 0.000 0.484 233 R N 0.841 121.290 120.500 -0.084 0.000 3.158 233 R HA -0.178 4.163 4.340 0.000 0.000 0.244 233 R C -0.505 175.724 176.300 -0.119 0.000 0.900 233 R CA 0.164 56.245 56.100 -0.032 0.000 0.618 233 R CB -1.568 28.747 30.300 0.025 0.000 1.061 233 R HN 0.130 nan 8.270 nan 0.000 0.471 234 L N 0.208 121.344 121.223 -0.145 0.000 2.467 234 L HA 0.074 4.415 4.340 0.000 0.000 0.270 234 L C 2.077 178.880 176.870 -0.110 0.000 1.205 234 L CA 1.761 56.482 54.840 -0.198 0.000 0.828 234 L CB 0.135 42.110 42.059 -0.140 0.000 1.101 234 L HN 0.710 nan 8.230 nan 0.000 0.479 235 G N 1.325 110.056 108.800 -0.115 0.000 2.238 235 G HA2 -0.162 3.798 3.960 0.000 0.000 0.270 235 G HA3 -0.162 3.798 3.960 0.000 0.000 0.270 235 G C 0.810 175.658 174.900 -0.087 0.000 0.977 235 G CA 0.864 45.921 45.100 -0.071 0.000 0.639 235 G HN 1.604 nan 8.290 nan 0.000 0.544 236 G N -1.230 107.529 108.800 -0.068 0.000 2.451 236 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 236 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 236 G C 0.546 175.456 174.900 0.018 0.000 1.248 236 G CA 0.883 45.976 45.100 -0.012 0.000 0.989 236 G HN 1.626 nan 8.290 nan 0.000 0.559 237 F N 0.522 120.461 119.950 -0.018 0.000 2.293 237 F HA 0.250 4.777 4.527 0.000 0.000 0.297 237 F C 1.885 177.678 175.800 -0.011 0.000 1.089 237 F CA 1.824 59.819 58.000 -0.009 0.000 1.377 237 F CB -0.315 38.674 39.000 -0.019 0.000 1.051 237 F HN 0.406 nan 8.300 nan 0.000 0.511 238 D N -1.383 118.392 120.400 -1.042 0.000 2.388 238 D HA 0.280 4.920 4.640 0.000 0.000 0.208 238 D C 1.922 178.019 176.300 -0.338 0.000 1.035 238 D CA 0.717 54.296 54.000 -0.701 0.000 0.875 238 D CB 0.035 40.250 40.800 -0.976 0.000 0.984 238 D HN 0.435 nan 8.370 nan 0.000 0.508 239 G N 0.357 108.984 108.800 -0.288 0.000 2.213 239 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 239 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 239 G C 1.029 175.872 174.900 -0.094 0.000 0.991 239 G CA 0.253 45.276 45.100 -0.129 0.000 0.629 239 G HN 0.231 nan 8.290 nan 0.000 0.517 240 E N 1.070 121.185 120.200 -0.143 0.000 2.409 240 E HA 0.306 4.656 4.350 0.000 0.000 0.198 240 E C 1.757 178.347 176.600 -0.016 0.000 1.024 240 E CA 1.459 57.832 56.400 -0.044 0.000 0.861 240 E CB -0.416 29.288 29.700 0.007 0.000 0.788 240 E HN 1.906 nan 8.360 nan 0.000 0.521 241 G N 0.829 109.600 108.800 -0.048 0.000 2.685 241 G HA2 -0.255 3.705 3.960 0.000 0.000 0.387 241 G HA3 -0.255 3.705 3.960 0.000 0.000 0.387 241 G C -0.659 174.248 174.900 0.012 0.000 1.324 241 G CA -0.400 44.690 45.100 -0.016 0.000 0.878 241 G HN 0.208 nan 8.290 nan 0.000 0.527 242 L N 0.832 122.069 121.223 0.023 0.000 2.660 242 L HA 0.432 4.773 4.340 0.000 0.000 0.272 242 L C 1.169 178.139 176.870 0.166 0.000 1.194 242 L CA 0.815 55.712 54.840 0.096 0.000 0.945 242 L CB 0.115 42.216 42.059 0.069 0.000 1.212 242 L HN 0.765 nan 8.230 nan 0.000 0.490 243 R N 4.527 125.151 120.500 0.207 0.000 2.407 243 R HA 0.217 4.557 4.340 0.000 0.000 0.303 243 R C -1.508 174.908 176.300 0.193 0.000 0.981 243 R CA -0.756 55.452 56.100 0.180 0.000 0.905 243 R CB 0.823 31.198 30.300 0.124 0.000 1.099 243 R HN 0.632 nan 8.270 nan 0.000 0.459 244 Y N 5.618 125.864 120.300 -0.090 0.000 2.425 244 Y HA 0.169 4.719 4.550 0.000 0.000 0.347 244 Y C 0.142 175.866 175.900 -0.293 0.000 0.976 244 Y CA -0.763 57.086 58.100 -0.418 0.000 1.190 244 Y CB 0.978 39.210 38.460 -0.380 0.000 1.136 244 Y HN 0.711 nan 8.280 nan 0.000 0.517 245 L N 4.943 125.825 121.223 -0.568 0.000 2.395 245 L HA 0.257 4.597 4.340 0.000 0.000 0.218 245 L C 1.262 177.758 176.870 -0.623 0.000 1.130 245 L CA 1.162 55.724 54.840 -0.462 0.000 0.826 245 L CB -1.162 40.695 42.059 -0.336 0.000 0.941 245 L HN 0.962 nan 8.230 nan 0.000 0.451 246 G N -2.284 105.759 108.800 -1.261 0.000 2.331 246 G HA2 -0.004 3.956 3.960 0.000 0.000 0.402 246 G HA3 -0.004 3.956 3.960 0.000 0.000 0.402 246 G C -1.271 173.312 174.900 -0.529 0.000 1.275 246 G CA -0.358 44.173 45.100 -0.949 0.000 1.003 246 G HN 0.115 nan 8.290 nan 0.000 0.500 247 Y N -1.743 118.438 120.300 -0.198 0.000 2.675 247 Y HA 0.907 5.457 4.550 0.000 0.000 0.328 247 Y C 0.178 176.081 175.900 0.005 0.000 1.092 247 Y CA -1.095 57.025 58.100 0.034 0.000 1.190 247 Y CB 1.808 40.410 38.460 0.238 0.000 1.350 247 Y HN 1.309 nan 8.280 nan 0.000 0.525 248 T N 0.996 115.559 114.554 0.015 0.000 3.395 248 T HA 0.394 4.744 4.350 0.000 0.000 0.330 248 T C -1.188 173.510 174.700 -0.003 0.000 1.076 248 T CA -0.317 61.721 62.100 -0.104 0.000 1.070 248 T CB 0.055 68.937 68.868 0.022 0.000 1.119 248 T HN 1.197 nan 8.240 nan 0.000 0.462 249 T N 3.268 117.764 114.554 -0.097 0.000 2.909 249 T HA 0.739 5.089 4.350 0.000 0.000 0.289 249 T C -0.253 174.483 174.700 0.060 0.000 1.005 249 T CA -0.757 61.297 62.100 -0.077 0.000 1.084 249 T CB 0.794 69.517 68.868 -0.241 0.000 0.975 249 T HN 0.365 nan 8.240 nan 0.000 0.509 250 L N 2.415 123.668 121.223 0.050 0.000 2.325 250 L HA 0.544 4.884 4.340 0.000 0.000 0.278 250 L C 0.640 177.530 176.870 0.032 0.000 1.023 250 L CA -0.659 54.203 54.840 0.037 0.000 0.811 250 L CB 1.370 43.405 42.059 -0.041 0.000 1.249 250 L HN 0.731 nan 8.230 nan 0.000 0.431 267 F N -1.021 119.003 119.950 0.123 0.000 2.656 267 F HA 0.552 5.079 4.527 0.000 0.000 0.326 267 F C -0.194 175.655 175.800 0.082 0.000 1.109 267 F CA 0.689 58.749 58.000 0.101 0.000 1.086 267 F CB 1.053 40.136 39.000 0.138 0.000 1.324 267 F HN 1.142 nan 8.300 nan 0.000 0.511 268 E N 3.673 124.036 120.200 0.272 0.000 1.986 268 E HA 0.603 4.953 4.350 0.000 0.000 0.264 268 E C 0.127 176.869 176.600 0.236 0.000 1.023 268 E CA -0.116 56.402 56.400 0.196 0.000 0.834 268 E CB 0.437 30.170 29.700 0.055 0.000 1.111 268 E HN 0.708 nan 8.360 nan 0.000 0.417 269 R N -0.268 120.301 120.500 0.116 0.000 2.402 269 R HA 0.250 4.591 4.340 0.000 0.000 0.248 269 R C -0.732 175.313 176.300 -0.427 0.000 0.657 269 R CA -0.029 55.974 56.100 -0.161 0.000 0.883 269 R CB -0.796 29.342 30.300 -0.270 0.000 1.556 269 R HN 0.326 nan 8.270 nan 0.000 0.499 270 F N 0.077 120.040 119.950 0.021 0.000 2.798 270 F HA 0.459 4.986 4.527 -0.000 0.000 0.328 270 F C 2.081 177.909 175.800 0.047 0.000 1.098 270 F CA -0.887 57.069 58.000 -0.075 0.000 1.172 270 F CB 0.316 39.236 39.000 -0.132 0.000 1.072 270 F HN -0.030 nan 8.300 nan 0.000 0.555 271 R N 1.040 121.660 120.500 0.199 0.000 2.189 271 R HA -0.243 4.097 4.340 0.000 0.000 0.252 271 R C 2.242 178.669 176.300 0.212 0.000 1.134 271 R CA 2.226 58.425 56.100 0.166 0.000 0.954 271 R CB -0.971 29.383 30.300 0.089 0.000 0.890 271 R HN 0.438 nan 8.270 nan 0.000 0.443 272 G N 0.018 108.909 108.800 0.152 0.000 2.433 272 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 272 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 272 G C 1.533 176.527 174.900 0.157 0.000 1.186 272 G CA 0.688 45.870 45.100 0.137 0.000 0.779 272 G HN 0.344 nan 8.290 nan 0.000 0.543 273 R N -1.055 119.523 120.500 0.130 0.000 2.237 273 R HA 0.092 4.432 4.340 0.000 0.000 0.219 273 R C 2.098 178.512 176.300 0.190 0.000 1.080 273 R CA 0.306 56.477 56.100 0.118 0.000 0.995 273 R CB -0.253 30.061 30.300 0.023 0.000 0.875 273 R HN 0.416 nan 8.270 nan 0.000 0.462 274 F N 0.004 120.018 119.950 0.107 0.000 2.094 274 F HA -0.067 4.460 4.527 0.000 0.000 0.291 274 F C 2.402 178.250 175.800 0.079 0.000 1.109 274 F CA 1.449 59.580 58.000 0.218 0.000 1.221 274 F CB -0.299 38.801 39.000 0.167 0.000 1.014 274 F HN 0.001 nan 8.300 nan 0.000 0.473 275 A N -0.289 122.685 122.820 0.257 0.000 2.070 275 A HA -0.048 4.272 4.320 0.000 0.000 0.220 275 A C 2.222 179.862 177.584 0.093 0.000 1.159 275 A CA 1.494 53.611 52.037 0.133 0.000 0.656 275 A CB -1.202 17.977 19.000 0.298 0.000 0.800 275 A HN 0.368 nan 8.150 nan 0.000 0.453 276 A N -0.388 122.493 122.820 0.103 0.000 1.872 276 A HA -0.064 4.256 4.320 0.000 0.000 0.214 276 A C 1.931 179.508 177.584 -0.013 0.000 1.187 276 A CA 1.800 53.872 52.037 0.058 0.000 0.614 276 A CB -0.387 18.660 19.000 0.078 0.000 0.826 276 A HN 0.422 nan 8.150 nan 0.000 0.442 277 E N 0.084 120.255 120.200 -0.048 0.000 2.268 277 E HA 0.012 4.362 4.350 0.000 0.000 0.195 277 E C 1.964 178.362 176.600 -0.337 0.000 0.995 277 E CA 1.042 57.294 56.400 -0.248 0.000 0.836 277 E CB -0.359 29.095 29.700 -0.411 0.000 0.763 277 E HN 0.514 nan 8.360 nan 0.000 0.491 278 A N 0.406 123.127 122.820 -0.164 0.000 1.877 278 A HA -0.198 4.122 4.320 0.000 0.000 0.216 278 A C 2.072 179.650 177.584 -0.010 0.000 1.186 278 A CA 1.691 53.709 52.037 -0.032 0.000 0.620 278 A CB -0.590 18.445 19.000 0.058 0.000 0.822 278 A HN 0.193 nan 8.150 nan 0.000 0.443 279 E N -0.502 119.701 120.200 0.006 0.000 2.065 279 E HA -0.258 4.092 4.350 0.000 0.000 0.201 279 E C 2.116 178.673 176.600 -0.073 0.000 1.016 279 E CA 1.767 58.169 56.400 0.002 0.000 0.818 279 E CB -0.261 29.442 29.700 0.004 0.000 0.749 279 E HN 0.487 nan 8.360 nan 0.000 0.453 280 R N 0.316 120.745 120.500 -0.118 0.000 2.153 280 R HA -0.186 4.154 4.340 0.000 0.000 0.252 280 R C 1.946 178.129 176.300 -0.195 0.000 1.158 280 R CA 1.682 57.692 56.100 -0.149 0.000 0.975 280 R CB -0.470 29.723 30.300 -0.179 0.000 0.871 280 R HN 0.309 nan 8.270 nan 0.000 0.450 281 I N -0.697 119.700 120.570 -0.288 0.000 2.188 281 I HA -0.190 3.980 4.170 0.000 0.000 0.237 281 I C 2.155 178.039 176.117 -0.387 0.000 1.073 281 I CA 1.284 62.302 61.300 -0.470 0.000 1.359 281 I CB -0.631 36.852 38.000 -0.861 0.000 1.083 281 I HN 0.277 nan 8.210 nan 0.000 0.412 282 S N 0.508 116.070 115.700 -0.230 0.000 2.493 282 S HA -0.172 4.298 4.470 0.000 0.000 0.243 282 S C 1.357 175.929 174.600 -0.046 0.000 0.991 282 S CA 1.550 59.746 58.200 -0.006 0.000 0.957 282 S CB -0.967 62.350 63.200 0.195 0.000 0.756 282 S HN 0.506 nan 8.310 nan 0.000 0.521 283 N N 0.225 118.872 118.700 -0.088 0.000 2.405 283 N HA 0.162 4.902 4.740 0.000 0.000 0.175 283 N C 0.672 176.123 175.510 -0.099 0.000 1.051 283 N CA 0.559 53.563 53.050 -0.076 0.000 0.899 283 N CB 0.151 38.596 38.487 -0.069 0.000 1.000 283 N HN 0.289 nan 8.380 nan 0.000 0.451 284 S N 0.405 116.021 115.700 -0.139 0.000 2.597 284 S HA 0.286 4.756 4.470 0.000 0.000 0.224 284 S C 0.183 174.685 174.600 -0.163 0.000 0.955 284 S CA 0.077 58.187 58.200 -0.150 0.000 0.933 284 S CB 0.283 63.386 63.200 -0.161 0.000 0.788 284 S HN 0.145 nan 8.310 nan 0.000 0.488 285 L N -0.630 120.515 121.223 -0.130 0.000 2.161 285 L HA 0.499 4.839 4.340 0.000 0.000 0.248 285 L C 0.508 177.355 176.870 -0.039 0.000 1.088 285 L CA -1.021 53.765 54.840 -0.090 0.000 0.987 285 L CB 0.654 42.674 42.059 -0.065 0.000 1.563 285 L HN 0.000 nan 8.230 nan 0.000 0.472 286 S N 0.508 116.212 115.700 0.007 0.000 2.571 286 S HA -0.126 4.344 4.470 0.000 0.000 0.298 286 S C 1.153 175.755 174.600 0.004 0.000 1.280 286 S CA 0.314 58.532 58.200 0.031 0.000 1.052 286 S CB 0.275 63.531 63.200 0.095 0.000 0.799 286 S HN 0.664 nan 8.310 nan 0.000 0.501 287 K N 3.220 123.587 120.400 -0.056 0.000 2.228 287 K HA -0.216 4.104 4.320 0.000 0.000 0.205 287 K C 0.824 177.265 176.600 -0.264 0.000 1.045 287 K CA 2.164 58.337 56.287 -0.190 0.000 0.931 287 K CB -0.317 32.002 32.500 -0.303 0.000 0.727 287 K HN 0.892 nan 8.250 nan 0.000 0.458 288 H N -0.223 118.842 119.070 -0.008 0.000 2.539 288 H HA 0.193 4.749 4.556 0.000 0.000 0.269 288 H C -0.038 175.292 175.328 0.004 0.000 0.980 288 H CA -0.061 55.986 56.048 -0.002 0.000 1.152 288 H CB 0.479 30.242 29.762 0.001 0.000 1.407 288 H HN -0.006 nan 8.280 nan 0.000 0.564 289 S N 2.060 117.818 115.700 0.096 0.000 2.629 289 S HA -0.069 4.401 4.470 0.000 0.000 0.302 289 S C 0.408 175.044 174.600 0.060 0.000 1.244 289 S CA -0.021 58.233 58.200 0.090 0.000 1.098 289 S CB -0.216 63.044 63.200 0.101 0.000 0.858 289 S HN 0.387 nan 8.310 nan 0.000 0.502 290 N N 1.735 120.437 118.700 0.004 0.000 2.438 290 N HA 0.217 4.957 4.740 0.000 0.000 0.282 290 N C 0.421 175.888 175.510 -0.073 0.000 1.037 290 N CA -0.295 52.740 53.050 -0.025 0.000 0.942 290 N CB 1.462 39.931 38.487 -0.031 0.000 1.136 290 N HN 0.564 nan 8.380 nan 0.000 0.481 291 S N 0.237 115.951 115.700 0.022 0.000 2.561 291 S HA 0.053 4.523 4.470 0.000 0.000 0.245 291 S C 0.724 175.400 174.600 0.127 0.000 1.001 291 S CA -0.559 57.696 58.200 0.092 0.000 1.002 291 S CB -0.694 62.635 63.200 0.215 0.000 0.805 291 S HN 0.589 nan 8.310 nan 0.000 0.458 292 T N 0.459 115.023 114.554 0.017 0.000 2.616 292 T HA 0.282 4.632 4.350 0.000 0.000 0.327 292 T C 0.092 174.764 174.700 -0.048 0.000 1.049 292 T CA -0.432 61.676 62.100 0.012 0.000 1.022 292 T CB 0.178 69.020 68.868 -0.043 0.000 1.009 292 T HN 0.398 nan 8.240 nan 0.000 0.535 293 L N 2.353 123.470 121.223 -0.176 0.000 2.371 293 L HA 0.295 4.635 4.340 0.000 0.000 0.262 293 L C 0.990 177.659 176.870 -0.336 0.000 1.054 293 L CA -0.713 53.813 54.840 -0.523 0.000 0.924 293 L CB -0.602 41.151 42.059 -0.509 0.000 1.295 293 L HN 0.634 nan 8.230 nan 0.000 0.441 294 L N 2.835 123.890 121.223 -0.281 0.000 2.040 294 L HA -0.101 4.239 4.340 0.000 0.000 0.228 294 L C 1.264 178.071 176.870 -0.105 0.000 1.092 294 L CA 2.014 56.766 54.840 -0.147 0.000 0.805 294 L CB -2.002 39.999 42.059 -0.096 0.000 0.905 294 L HN 0.789 nan 8.230 nan 0.000 0.443 295 G N -3.614 105.110 108.800 -0.126 0.000 2.341 295 G HA2 0.298 4.258 3.960 0.000 0.000 0.299 295 G HA3 0.298 4.258 3.960 0.000 0.000 0.299 295 G C -1.611 173.277 174.900 -0.019 0.000 1.274 295 G CA -0.599 44.470 45.100 -0.051 0.000 0.853 295 G HN 0.273 nan 8.290 nan 0.000 0.493 296 H N -1.518 117.526 119.070 -0.044 0.000 2.569 296 H HA 0.661 5.217 4.556 0.000 0.000 0.357 296 H C -1.062 174.257 175.328 -0.014 0.000 1.153 296 H CA -0.861 55.162 56.048 -0.042 0.000 1.193 296 H CB 2.251 31.990 29.762 -0.038 0.000 1.602 296 H HN 0.306 nan 8.280 nan 0.000 0.523 297 V N 6.596 126.597 119.914 0.145 0.000 2.419 297 V HA 0.223 4.343 4.120 0.000 0.000 0.287 297 V C -2.142 173.871 176.094 -0.135 0.000 1.017 297 V CA -1.306 61.002 62.300 0.013 0.000 0.844 297 V CB 1.183 33.027 31.823 0.035 0.000 1.011 297 V HN 0.705 nan 8.190 nan 0.000 0.429 298 P HA 0.393 nan 4.420 nan 0.000 0.297 298 P C -0.600 176.485 177.300 -0.359 0.000 1.303 298 P CA -0.079 62.825 63.100 -0.327 0.000 0.753 298 P CB 1.563 33.048 31.700 -0.359 0.000 1.281 334 Y N 0.246 120.549 120.300 0.006 0.000 2.478 334 Y HA 0.652 5.202 4.550 0.000 0.000 0.261 334 Y C 1.949 177.860 175.900 0.017 0.000 1.127 334 Y CA 0.792 58.896 58.100 0.006 0.000 1.288 334 Y CB -0.534 37.928 38.460 0.004 0.000 1.084 334 Y HN 0.387 nan 8.280 nan 0.000 0.530 335 A N 1.330 123.825 122.820 -0.542 0.000 2.194 335 A HA -0.222 4.098 4.320 0.000 0.000 0.220 335 A C 1.896 179.429 177.584 -0.085 0.000 1.162 335 A CA 1.839 53.638 52.037 -0.397 0.000 0.674 335 A CB -0.690 18.105 19.000 -0.342 0.000 0.789 335 A HN 0.697 nan 8.150 nan 0.000 0.470 336 E N -1.021 119.164 120.200 -0.024 0.000 2.274 336 E HA -0.142 4.208 4.350 0.000 0.000 0.194 336 E C 1.888 178.523 176.600 0.059 0.000 0.996 336 E CA 1.093 57.508 56.400 0.026 0.000 0.840 336 E CB 0.012 29.728 29.700 0.027 0.000 0.772 336 E HN 0.471 nan 8.360 nan 0.000 0.491 337 K N 1.324 121.785 120.400 0.102 0.000 2.166 337 K HA 0.053 4.373 4.320 0.000 0.000 0.201 337 K C 1.761 178.434 176.600 0.122 0.000 1.052 337 K CA 0.344 56.699 56.287 0.114 0.000 0.969 337 K CB -0.124 32.456 32.500 0.132 0.000 0.761 337 K HN 0.091 nan 8.250 nan 0.000 0.459 338 I N 0.379 121.049 120.570 0.167 0.000 2.315 338 I HA -0.253 3.917 4.170 0.000 0.000 0.248 338 I C 1.288 177.457 176.117 0.087 0.000 1.117 338 I CA 1.478 62.873 61.300 0.157 0.000 1.404 338 I CB -0.087 38.045 38.000 0.221 0.000 1.071 338 I HN 0.274 nan 8.210 nan 0.000 0.419 339 N N -0.298 118.439 118.700 0.061 0.000 2.244 339 N HA -0.204 4.536 4.740 0.000 0.000 0.183 339 N C 1.975 177.426 175.510 -0.099 0.000 1.016 339 N CA 1.168 54.221 53.050 0.006 0.000 0.866 339 N CB -0.034 38.513 38.487 0.100 0.000 0.980 339 N HN 0.295 nan 8.380 nan 0.000 0.430 340 S N 0.398 116.090 115.700 -0.013 0.000 2.353 340 S HA -0.126 4.344 4.470 0.000 0.000 0.222 340 S C 1.988 176.568 174.600 -0.033 0.000 1.035 340 S CA 1.104 59.296 58.200 -0.012 0.000 1.025 340 S CB -0.333 62.884 63.200 0.027 0.000 0.902 340 S HN 0.102 nan 8.310 nan 0.000 0.440 341 V N 2.232 122.149 119.914 0.005 0.000 2.343 341 V HA -0.156 3.964 4.120 0.000 0.000 0.247 341 V C 2.862 178.978 176.094 0.036 0.000 1.051 341 V CA 1.802 64.126 62.300 0.041 0.000 1.036 341 V CB -1.443 30.439 31.823 0.097 0.000 0.654 341 V HN 0.629 nan 8.190 nan 0.000 0.451 342 A N -0.072 122.712 122.820 -0.060 0.000 1.972 342 A HA -0.111 4.209 4.320 0.000 0.000 0.219 342 A C 2.418 179.805 177.584 -0.328 0.000 1.169 342 A CA 2.059 54.007 52.037 -0.148 0.000 0.635 342 A CB -0.679 18.046 19.000 -0.458 0.000 0.810 342 A HN 0.574 nan 8.150 nan 0.000 0.446 343 A N 0.672 123.242 122.820 -0.416 0.000 1.845 343 A HA -0.216 4.104 4.320 0.000 0.000 0.215 343 A C 1.892 179.516 177.584 0.066 0.000 1.195 343 A CA 1.988 53.932 52.037 -0.156 0.000 0.616 343 A CB -0.811 18.155 19.000 -0.058 0.000 0.832 343 A HN 0.555 nan 8.150 nan 0.000 0.443 344 N N 0.239 118.965 118.700 0.044 0.000 2.036 344 N HA -0.152 4.588 4.740 0.000 0.000 0.195 344 N C 1.544 177.111 175.510 0.096 0.000 1.037 344 N CA 1.739 54.824 53.050 0.058 0.000 0.855 344 N CB -0.870 37.630 38.487 0.021 0.000 1.033 344 N HN 0.218 nan 8.380 nan 0.000 0.423 345 V N 0.191 120.196 119.914 0.150 0.000 2.332 345 V HA -0.269 3.851 4.120 0.000 0.000 0.248 345 V C 1.932 178.221 176.094 0.325 0.000 1.055 345 V CA 1.596 64.034 62.300 0.231 0.000 1.038 345 V CB -0.731 31.321 31.823 0.382 0.000 0.651 345 V HN 0.357 nan 8.190 nan 0.000 0.450 346 Y N 0.853 121.276 120.300 0.206 0.000 2.293 346 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 346 Y C 2.427 178.378 175.900 0.085 0.000 1.137 346 Y CA 1.681 59.771 58.100 -0.018 0.000 1.202 346 Y CB -0.083 38.277 38.460 -0.167 0.000 0.990 346 Y HN 0.191 nan 8.280 nan 0.000 0.537 347 K N -0.589 119.881 120.400 0.116 0.000 2.116 347 K HA -0.009 4.311 4.320 0.000 0.000 0.203 347 K C 2.313 178.899 176.600 -0.023 0.000 1.052 347 K CA 0.805 57.125 56.287 0.055 0.000 0.952 347 K CB -0.214 32.342 32.500 0.093 0.000 0.729 347 K HN 0.316 nan 8.250 nan 0.000 0.446 348 A N 1.004 123.811 122.820 -0.021 0.000 1.933 348 A HA -0.133 4.187 4.320 0.000 0.000 0.218 348 A C 2.018 179.519 177.584 -0.138 0.000 1.175 348 A CA 1.242 53.243 52.037 -0.060 0.000 0.628 348 A CB -0.339 18.628 19.000 -0.054 0.000 0.814 348 A HN 0.115 nan 8.150 nan 0.000 0.444 349 L N -2.058 119.041 121.223 -0.206 0.000 2.068 349 L HA 0.161 4.501 4.340 0.000 0.000 0.204 349 L C -0.061 176.343 176.870 -0.776 0.000 1.076 349 L CA 1.389 55.934 54.840 -0.491 0.000 0.753 349 L CB -0.194 41.561 42.059 -0.507 0.000 0.910 349 L HN 0.342 nan 8.230 nan 0.000 0.439 350 F N 0.274 120.014 119.950 -0.349 0.000 2.363 350 F HA 0.340 4.867 4.527 0.000 0.000 0.366 350 F C -1.494 174.175 175.800 -0.218 0.000 1.083 350 F CA -1.686 56.116 58.000 -0.330 0.000 1.176 350 F CB 0.483 39.184 39.000 -0.499 0.000 1.432 350 F HN -0.034 nan 8.300 nan 0.000 0.482 351 P HA -0.132 nan 4.420 nan 0.000 0.219 351 P C 1.106 178.427 177.300 0.035 0.000 1.154 351 P CA 1.148 64.253 63.100 0.008 0.000 0.826 351 P CB 0.180 31.874 31.700 -0.010 0.000 0.795 352 N N 0.543 119.267 118.700 0.039 0.000 2.651 352 N HA -0.128 4.612 4.740 0.000 0.000 0.193 352 N C 0.294 175.832 175.510 0.047 0.000 1.149 352 N CA 0.720 53.795 53.050 0.042 0.000 0.933 352 N CB -0.369 38.143 38.487 0.042 0.000 0.974 352 N HN 0.344 nan 8.380 nan 0.000 0.448 353 E N 0.000 120.237 120.200 0.062 0.000 2.725 353 E HA 0.000 4.350 4.350 0.000 0.000 0.291 353 E CA 0.000 56.440 56.400 0.066 0.000 0.976 353 E CB 0.000 29.750 29.700 0.083 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440