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 1oyv_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 Q N 0.409 120.209 119.800 -0.000 0.000 2.243 2 Q HA 0.623 4.966 4.340 0.004 0.000 0.252 2 Q C -0.840 175.155 176.000 -0.008 0.000 0.909 2 Q CA -0.126 55.673 55.803 -0.006 0.000 0.922 2 Q CB 1.128 29.868 28.738 0.004 0.000 1.215 2 Q HN 0.713 nan 8.270 nan 0.000 0.427 3 T N 2.732 117.277 114.554 -0.014 0.000 2.824 3 T HA 0.418 4.770 4.350 0.004 0.000 0.280 3 T C -0.862 173.857 174.700 0.032 0.000 0.995 3 T CA -0.563 61.541 62.100 0.007 0.000 1.009 3 T CB 1.270 70.146 68.868 0.015 0.000 0.955 3 T HN 0.402 nan 8.240 nan 0.000 0.452 4 V N 5.775 125.712 119.914 0.038 0.000 2.311 4 V HA 0.300 4.422 4.120 0.004 0.000 0.275 4 V C -2.053 174.088 176.094 0.078 0.000 1.022 4 V CA -1.879 60.450 62.300 0.050 0.000 0.830 4 V CB 0.617 32.465 31.823 0.042 0.000 1.012 4 V HN 0.741 nan 8.190 nan 0.000 0.452 5 P HA 0.009 nan 4.420 nan 0.000 0.268 5 P C 0.612 177.966 177.300 0.090 0.000 1.208 5 P CA -0.061 63.109 63.100 0.117 0.000 0.777 5 P CB 0.298 32.048 31.700 0.083 0.000 0.875 6 Y N 0.584 120.936 120.300 0.086 0.000 2.256 6 Y HA -0.121 4.430 4.550 0.003 0.000 0.288 6 Y C 2.163 178.106 175.900 0.070 0.000 1.155 6 Y CA 1.521 59.657 58.100 0.059 0.000 1.203 6 Y CB -1.663 36.820 38.460 0.038 0.000 0.980 6 Y HN 0.382 nan 8.280 nan 0.000 0.530 7 G N 1.361 109.820 108.800 -0.568 0.000 2.469 7 G HA2 -0.290 3.672 3.960 0.004 0.000 0.220 7 G HA3 -0.290 3.672 3.960 0.004 0.000 0.220 7 G C 1.402 176.291 174.900 -0.018 0.000 1.136 7 G CA 1.624 46.511 45.100 -0.356 0.000 0.759 7 G HN 0.442 nan 8.290 nan 0.000 0.562 8 I N 1.770 122.368 120.570 0.047 0.000 2.142 8 I HA -0.023 4.149 4.170 0.004 0.000 0.240 8 I C -0.080 176.074 176.117 0.062 0.000 1.078 8 I CA 1.006 62.348 61.300 0.071 0.000 1.343 8 I CB -0.994 37.038 38.000 0.054 0.000 1.046 8 I HN 0.113 nan 8.210 nan 0.000 0.405 9 P HA -0.095 nan 4.420 nan 0.000 0.218 9 P C 2.014 179.353 177.300 0.066 0.000 1.152 9 P CA 0.786 63.925 63.100 0.066 0.000 0.826 9 P CB 0.057 31.802 31.700 0.074 0.000 0.790 10 L N 0.802 122.074 121.223 0.082 0.000 1.990 10 L HA -0.160 4.183 4.340 0.004 0.000 0.213 10 L C 1.853 178.745 176.870 0.036 0.000 1.072 10 L CA 1.932 56.818 54.840 0.076 0.000 0.755 10 L CB -1.358 40.774 42.059 0.121 0.000 0.889 10 L HN -0.035 nan 8.230 nan 0.000 0.432 11 I N -3.761 116.819 120.570 0.018 0.000 3.735 11 I HA 0.052 4.224 4.170 0.004 0.000 0.310 11 I C 0.608 176.750 176.117 0.042 0.000 1.270 11 I CA 0.125 61.438 61.300 0.022 0.000 1.207 11 I CB -0.570 37.445 38.000 0.024 0.000 1.013 11 I HN 0.254 nan 8.210 nan 0.000 0.452 12 K N 0.354 120.782 120.400 0.046 0.000 3.160 12 K HA -0.240 4.082 4.320 0.004 0.000 0.280 12 K C 1.229 177.864 176.600 0.058 0.000 1.154 12 K CA 0.492 56.809 56.287 0.050 0.000 0.822 12 K CB -1.897 30.630 32.500 0.045 0.000 1.239 12 K HN 0.647 nan 8.250 nan 0.000 0.489 13 A N 1.456 124.314 122.820 0.064 0.000 1.969 13 A HA -0.222 4.100 4.320 0.004 0.000 0.218 13 A C 1.914 179.538 177.584 0.066 0.000 1.169 13 A CA 1.958 54.037 52.037 0.070 0.000 0.635 13 A CB -0.242 18.804 19.000 0.076 0.000 0.810 13 A HN 0.588 nan 8.150 nan 0.000 0.445 14 D N 0.360 120.794 120.400 0.058 0.000 2.097 14 D HA -0.203 4.439 4.640 0.004 0.000 0.195 14 D C 1.532 177.864 176.300 0.055 0.000 0.989 14 D CA 1.391 55.422 54.000 0.051 0.000 0.827 14 D CB -0.505 40.321 40.800 0.045 0.000 0.966 14 D HN 0.215 nan 8.370 nan 0.000 0.456 15 K N 0.499 120.933 120.400 0.057 0.000 2.044 15 K HA -0.087 4.235 4.320 0.004 0.000 0.210 15 K C 2.416 179.064 176.600 0.081 0.000 1.049 15 K CA 0.898 57.222 56.287 0.061 0.000 0.927 15 K CB -0.860 31.675 32.500 0.058 0.000 0.713 15 K HN 0.234 nan 8.250 nan 0.000 0.443 16 V N 1.558 121.530 119.914 0.097 0.000 2.427 16 V HA -0.217 3.905 4.120 0.004 0.000 0.248 16 V C 2.469 178.658 176.094 0.158 0.000 1.051 16 V CA 1.536 63.923 62.300 0.145 0.000 1.048 16 V CB -0.502 31.401 31.823 0.135 0.000 0.666 16 V HN 0.355 nan 8.190 nan 0.000 0.456 17 Q N 0.002 119.864 119.800 0.102 0.000 2.124 17 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 17 Q C 2.370 178.389 176.000 0.032 0.000 0.977 17 Q CA 1.660 57.504 55.803 0.069 0.000 0.850 17 Q CB -0.386 28.381 28.738 0.049 0.000 0.901 17 Q HN 0.666 nan 8.270 nan 0.000 0.429 18 A N 0.632 123.475 122.820 0.038 0.000 2.121 18 A HA -0.190 4.132 4.320 0.004 0.000 0.218 18 A C 1.727 179.316 177.584 0.008 0.000 1.154 18 A CA 1.026 53.074 52.037 0.018 0.000 0.679 18 A CB -0.198 18.818 19.000 0.027 0.000 0.795 18 A HN 0.335 nan 8.150 nan 0.000 0.458 19 Q N -1.743 118.086 119.800 0.047 0.000 2.451 19 Q HA 0.205 4.547 4.340 0.004 0.000 0.206 19 Q C 1.100 176.999 176.000 -0.167 0.000 0.947 19 Q CA 0.444 56.283 55.803 0.061 0.000 0.937 19 Q CB 0.072 28.981 28.738 0.285 0.000 1.025 19 Q HN 0.872 nan 8.270 nan 0.000 0.511 20 G N 0.330 109.013 108.800 -0.194 0.000 2.131 20 G HA2 -0.229 3.733 3.960 0.004 0.000 0.223 20 G HA3 -0.229 3.733 3.960 0.004 0.000 0.223 20 G C -0.436 174.128 174.900 -0.560 0.000 0.990 20 G CA -0.454 44.423 45.100 -0.372 0.000 0.671 20 G HN 0.212 nan 8.290 nan 0.000 0.521 21 F N 0.698 120.651 119.950 0.005 0.000 2.375 21 F HA 0.566 5.095 4.527 0.003 0.000 0.361 21 F C 1.019 176.828 175.800 0.016 0.000 1.117 21 F CA -0.861 57.143 58.000 0.006 0.000 1.037 21 F CB 1.837 40.839 39.000 0.004 0.000 1.192 21 F HN -0.024 nan 8.300 nan 0.000 0.452 22 K N 1.475 121.962 120.400 0.145 0.000 2.564 22 K HA 0.364 4.686 4.320 0.004 0.000 0.205 22 K C 0.980 177.638 176.600 0.096 0.000 1.053 22 K CA 0.071 56.416 56.287 0.098 0.000 1.072 22 K CB 1.145 33.673 32.500 0.047 0.000 0.822 22 K HN 0.850 nan 8.250 nan 0.000 0.497 23 G N 1.573 110.449 108.800 0.126 0.000 2.143 23 G HA2 -0.319 3.643 3.960 0.004 0.000 0.248 23 G HA3 -0.319 3.643 3.960 0.004 0.000 0.248 23 G C 0.245 175.200 174.900 0.092 0.000 0.991 23 G CA 0.002 45.164 45.100 0.102 0.000 0.689 23 G HN 0.472 nan 8.290 nan 0.000 0.522 24 A N -0.212 122.664 122.820 0.092 0.000 2.545 24 A HA 0.521 4.843 4.320 0.004 0.000 0.253 24 A C 1.253 178.883 177.584 0.075 0.000 1.074 24 A CA 1.542 53.622 52.037 0.073 0.000 0.760 24 A CB -0.352 18.682 19.000 0.057 0.000 1.005 24 A HN 1.695 nan 8.150 nan 0.000 0.506 25 N N -0.162 118.581 118.700 0.072 0.000 2.901 25 N HA -0.150 4.592 4.740 0.004 0.000 0.248 25 N C -0.602 174.954 175.510 0.076 0.000 1.044 25 N CA 1.124 54.218 53.050 0.073 0.000 0.847 25 N CB -1.259 37.263 38.487 0.059 0.000 1.127 25 N HN 0.495 nan 8.380 nan 0.000 0.562 26 V N 1.050 121.014 119.914 0.084 0.000 2.394 26 V HA 0.278 4.401 4.120 0.004 0.000 0.282 26 V C 0.500 176.655 176.094 0.101 0.000 1.031 26 V CA -0.486 61.859 62.300 0.075 0.000 0.881 26 V CB 1.714 33.579 31.823 0.071 0.000 0.982 26 V HN 0.026 nan 8.190 nan 0.000 0.451 27 K N 3.853 124.296 120.400 0.072 0.000 2.276 27 K HA 0.586 4.908 4.320 0.004 0.000 0.285 27 K C -0.971 175.657 176.600 0.047 0.000 1.062 27 K CA -0.339 55.995 56.287 0.079 0.000 0.918 27 K CB 1.590 34.009 32.500 -0.136 0.000 1.055 27 K HN 0.442 nan 8.250 nan 0.000 0.477 28 V N 2.391 122.398 119.914 0.154 0.000 2.487 28 V HA 0.454 4.576 4.120 0.004 0.000 0.298 28 V C -0.471 175.738 176.094 0.192 0.000 1.028 28 V CA -0.952 61.426 62.300 0.130 0.000 0.860 28 V CB 1.618 33.512 31.823 0.119 0.000 0.991 28 V HN 0.865 nan 8.190 nan 0.000 0.427 29 A N 4.607 127.513 122.820 0.143 0.000 2.271 29 A HA 0.741 5.063 4.320 0.004 0.000 0.317 29 A C -0.541 177.129 177.584 0.142 0.000 1.245 29 A CA -0.459 51.692 52.037 0.190 0.000 0.857 29 A CB 1.178 20.308 19.000 0.216 0.000 1.175 29 A HN 0.668 nan 8.150 nan 0.000 0.512 30 V N 4.695 124.688 119.914 0.131 0.000 2.304 30 V HA 0.127 4.249 4.120 0.004 0.000 0.262 30 V C -0.502 175.645 176.094 0.089 0.000 1.061 30 V CA -0.178 62.183 62.300 0.101 0.000 0.872 30 V CB 0.333 32.209 31.823 0.088 0.000 1.077 30 V HN 0.698 nan 8.190 nan 0.000 0.480 31 L N 5.691 126.967 121.223 0.089 0.000 2.363 31 L HA 0.430 4.772 4.340 0.004 0.000 0.286 31 L C 0.401 177.314 176.870 0.071 0.000 1.106 31 L CA 1.011 55.898 54.840 0.078 0.000 0.859 31 L CB -0.239 41.867 42.059 0.078 0.000 1.223 31 L HN 0.639 nan 8.230 nan 0.000 0.446 32 D N -0.001 120.438 120.400 0.065 0.000 3.966 32 D HA 0.182 4.824 4.640 0.004 0.000 0.310 32 D C 0.413 176.734 176.300 0.034 0.000 1.536 32 D CA 0.295 54.330 54.000 0.059 0.000 0.980 32 D CB 1.542 42.423 40.800 0.134 0.000 1.397 32 D HN 0.278 nan 8.370 nan 0.000 0.643 33 T N -0.664 113.913 114.554 0.037 0.000 3.278 33 T HA 0.520 4.872 4.350 0.004 0.000 0.251 33 T C 0.921 175.634 174.700 0.021 0.000 1.039 33 T CA 0.737 62.847 62.100 0.018 0.000 0.935 33 T CB -0.345 68.528 68.868 0.010 0.000 1.034 33 T HN 0.793 nan 8.240 nan 0.000 0.575 34 G N 0.979 109.800 108.800 0.034 0.000 2.685 34 G HA2 0.020 3.982 3.960 0.004 0.000 0.387 34 G HA3 0.020 3.982 3.960 0.004 0.000 0.387 34 G C -1.013 173.904 174.900 0.028 0.000 1.324 34 G CA -0.553 44.565 45.100 0.031 0.000 0.878 34 G HN 0.666 nan 8.290 nan 0.000 0.527 35 I N -0.416 120.164 120.570 0.018 0.000 2.722 35 I HA 0.347 4.519 4.170 0.004 0.000 0.295 35 I C 0.200 176.299 176.117 -0.029 0.000 1.161 35 I CA -0.689 60.609 61.300 -0.004 0.000 1.032 35 I CB 2.301 40.309 38.000 0.014 0.000 1.244 35 I HN 0.627 nan 8.210 nan 0.000 0.421 36 Q N 4.500 124.272 119.800 -0.046 0.000 2.678 36 Q HA 0.261 4.603 4.340 0.004 0.000 0.222 36 Q C 0.882 176.875 176.000 -0.012 0.000 1.281 36 Q CA -0.090 55.688 55.803 -0.042 0.000 0.994 36 Q CB 0.995 29.708 28.738 -0.042 0.000 1.452 36 Q HN 0.931 nan 8.270 nan 0.000 0.570 37 A N 2.276 125.079 122.820 -0.028 0.000 1.997 37 A HA -0.260 4.062 4.320 0.004 0.000 0.221 37 A C 1.987 179.570 177.584 -0.002 0.000 1.172 37 A CA 2.231 54.258 52.037 -0.017 0.000 0.645 37 A CB -0.451 18.525 19.000 -0.041 0.000 0.813 37 A HN 0.789 nan 8.150 nan 0.000 0.454 38 S N -0.828 114.861 115.700 -0.018 0.000 2.500 38 S HA -0.110 4.362 4.470 0.004 0.000 0.239 38 S C 0.900 175.495 174.600 -0.008 0.000 0.989 38 S CA 0.381 58.566 58.200 -0.024 0.000 0.951 38 S CB -0.618 62.553 63.200 -0.049 0.000 0.759 38 S HN 0.685 nan 8.310 nan 0.000 0.523 39 H N 4.450 123.477 119.070 -0.072 0.000 2.929 39 H HA 0.119 4.677 4.556 0.003 0.000 0.317 39 H C -1.466 173.832 175.328 -0.049 0.000 1.031 39 H CA -1.461 54.540 56.048 -0.080 0.000 1.466 39 H CB 1.153 30.853 29.762 -0.105 0.000 1.482 39 H HN 0.061 nan 8.280 nan 0.000 0.561 40 P HA -0.175 nan 4.420 nan 0.000 0.216 40 P C 0.992 178.396 177.300 0.174 0.000 1.153 40 P CA 1.063 64.181 63.100 0.031 0.000 0.858 40 P CB 0.460 32.128 31.700 -0.053 0.000 0.789 41 D N -0.742 119.906 120.400 0.413 0.000 2.371 41 D HA 0.084 4.726 4.640 0.004 0.000 0.221 41 D C 0.928 177.299 176.300 0.119 0.000 0.986 41 D CA 0.437 54.599 54.000 0.270 0.000 0.899 41 D CB 0.005 41.006 40.800 0.335 0.000 0.902 41 D HN 0.223 nan 8.370 nan 0.000 0.530 42 L N -0.284 121.007 121.223 0.114 0.000 2.286 42 L HA 0.403 4.745 4.340 0.004 0.000 0.265 42 L C 0.288 177.175 176.870 0.027 0.000 1.012 42 L CA -0.765 54.086 54.840 0.018 0.000 0.818 42 L CB 1.920 43.953 42.059 -0.045 0.000 1.337 42 L HN -0.250 nan 8.230 nan 0.000 0.438 43 N N 0.812 119.514 118.700 0.004 0.000 2.732 43 N HA 0.178 4.920 4.740 0.004 0.000 0.247 43 N C -1.781 173.712 175.510 -0.027 0.000 1.305 43 N CA -0.158 52.889 53.050 -0.005 0.000 0.762 43 N CB 1.454 39.940 38.487 -0.002 0.000 1.361 43 N HN 0.244 nan 8.380 nan 0.000 0.545 44 V N 2.777 122.676 119.914 -0.025 0.000 2.455 44 V HA 0.113 4.235 4.120 0.004 0.000 0.273 44 V C 1.543 177.592 176.094 -0.074 0.000 1.045 44 V CA -0.389 61.887 62.300 -0.041 0.000 0.976 44 V CB 1.092 32.930 31.823 0.026 0.000 0.993 44 V HN 0.490 nan 8.190 nan 0.000 0.475 45 V N 1.947 121.734 119.914 -0.213 0.000 3.342 45 V HA 0.820 4.942 4.120 0.004 0.000 0.322 45 V C 0.667 176.591 176.094 -0.284 0.000 1.370 45 V CA 0.578 62.741 62.300 -0.229 0.000 1.170 45 V CB -0.499 31.171 31.823 -0.256 0.000 1.101 45 V HN 1.076 nan 8.190 nan 0.000 0.442 46 G N -1.802 106.863 108.800 -0.225 0.000 2.327 46 G HA2 0.640 4.602 3.960 0.004 0.000 0.291 46 G HA3 0.640 4.602 3.960 0.004 0.000 0.291 46 G C -0.380 174.308 174.900 -0.352 0.000 1.290 46 G CA 0.202 45.235 45.100 -0.113 0.000 0.857 46 G HN 1.532 nan 8.290 nan 0.000 0.520 47 G N -1.761 106.630 108.800 -0.682 0.000 2.356 47 G HA2 0.733 4.695 3.960 0.004 0.000 0.266 47 G HA3 0.733 4.695 3.960 0.004 0.000 0.266 47 G C -0.775 173.091 174.900 -1.724 0.000 1.312 47 G CA 1.167 45.472 45.100 -1.325 0.000 0.922 47 G HN 2.691 nan 8.290 nan 0.000 0.480 48 A N -1.370 120.509 122.820 -1.569 0.000 2.583 48 A HA 0.902 5.224 4.320 0.004 0.000 0.298 48 A C -0.539 176.547 177.584 -0.829 0.000 1.055 48 A CA 0.758 52.097 52.037 -1.164 0.000 0.714 48 A CB 1.135 19.123 19.000 -1.686 0.000 1.277 48 A HN 2.196 nan 8.150 nan 0.000 0.406 49 S N 0.108 115.399 115.700 -0.681 0.000 2.537 49 S HA 0.831 5.303 4.470 0.004 0.000 0.301 49 S C -1.020 173.080 174.600 -0.833 0.000 1.092 49 S CA -0.305 57.597 58.200 -0.497 0.000 1.048 49 S CB 0.426 63.514 63.200 -0.187 0.000 1.053 49 S HN 0.817 nan 8.310 nan 0.000 0.501 50 F N 2.778 122.702 119.950 -0.044 0.000 2.815 50 F HA 0.379 4.908 4.527 0.003 0.000 0.335 50 F C -0.370 175.426 175.800 -0.008 0.000 1.179 50 F CA -0.353 57.634 58.000 -0.021 0.000 1.204 50 F CB 1.077 40.066 39.000 -0.019 0.000 1.050 50 F HN 0.282 nan 8.300 nan 0.000 0.510 51 V N 1.428 121.377 119.914 0.059 0.000 2.304 51 V HA 0.615 4.738 4.120 0.004 0.000 0.278 51 V C 0.476 176.576 176.094 0.010 0.000 1.018 51 V CA -1.446 60.879 62.300 0.041 0.000 0.814 51 V CB 0.813 32.648 31.823 0.019 0.000 1.021 51 V HN 0.308 nan 8.190 nan 0.000 0.440 52 A N 3.854 126.688 122.820 0.024 0.000 2.608 52 A HA 0.350 4.673 4.320 0.004 0.000 0.246 52 A C 1.521 179.102 177.584 -0.006 0.000 0.998 52 A CA 1.039 53.082 52.037 0.011 0.000 0.796 52 A CB -0.433 18.577 19.000 0.017 0.000 0.895 52 A HN 2.323 nan 8.150 nan 0.000 0.508 53 G N 2.006 110.798 108.800 -0.014 0.000 2.366 53 G HA2 -0.163 3.799 3.960 0.004 0.000 0.299 53 G HA3 -0.163 3.799 3.960 0.004 0.000 0.299 53 G C -0.146 174.735 174.900 -0.033 0.000 1.020 53 G CA 0.869 45.956 45.100 -0.023 0.000 1.026 53 G HN 1.093 nan 8.290 nan 0.000 0.512 54 E N -1.015 119.158 120.200 -0.044 0.000 2.347 54 E HA 0.569 4.921 4.350 0.004 0.000 0.285 54 E C 0.313 176.867 176.600 -0.077 0.000 0.925 54 E CA -0.308 56.059 56.400 -0.055 0.000 0.779 54 E CB 1.661 31.336 29.700 -0.042 0.000 1.233 54 E HN 0.680 nan 8.360 nan 0.000 0.414 58 N N 1.699 119.995 118.700 -0.673 0.000 2.461 58 N HA 0.169 4.911 4.740 0.004 0.000 0.188 58 N C 0.379 175.765 175.510 -0.207 0.000 1.134 58 N CA 1.004 53.782 53.050 -0.453 0.000 0.878 58 N CB 0.197 38.349 38.487 -0.558 0.000 0.972 58 N HN 0.496 nan 8.380 nan 0.000 0.456 59 T N -3.543 110.912 114.554 -0.164 0.000 2.930 59 T HA 0.421 4.773 4.350 0.004 0.000 0.290 59 T C -1.556 173.098 174.700 -0.077 0.000 1.052 59 T CA -1.010 61.025 62.100 -0.109 0.000 1.017 59 T CB 2.159 70.962 68.868 -0.108 0.000 1.137 59 T HN -0.020 nan 8.240 nan 0.000 0.511 60 D N -0.553 119.803 120.400 -0.074 0.000 2.575 60 D HA 0.487 5.130 4.640 0.004 0.000 0.250 60 D C 0.974 177.225 176.300 -0.081 0.000 1.279 60 D CA -0.460 53.500 54.000 -0.067 0.000 0.925 60 D CB 1.132 41.891 40.800 -0.069 0.000 1.261 60 D HN 0.749 nan 8.370 nan 0.000 0.567 61 G N 3.166 111.929 108.800 -0.062 0.000 2.712 61 G HA2 -0.165 3.798 3.960 0.004 0.000 0.212 61 G HA3 -0.165 3.798 3.960 0.004 0.000 0.212 61 G C 1.145 176.010 174.900 -0.058 0.000 1.142 61 G CA 0.004 45.069 45.100 -0.059 0.000 0.789 61 G HN 0.499 nan 8.290 nan 0.000 0.535 62 N N 0.255 118.925 118.700 -0.049 0.000 2.333 62 N HA 0.123 4.865 4.740 0.004 0.000 0.183 62 N C 1.829 177.303 175.510 -0.060 0.000 1.030 62 N CA 1.807 54.844 53.050 -0.022 0.000 0.867 62 N CB 0.331 38.827 38.487 0.015 0.000 1.027 62 N HN 0.318 nan 8.380 nan 0.000 0.435 63 G N 0.302 109.035 108.800 -0.112 0.000 2.391 63 G HA2 -0.250 3.712 3.960 0.004 0.000 0.204 63 G HA3 -0.250 3.712 3.960 0.004 0.000 0.204 63 G C 0.998 175.918 174.900 0.034 0.000 1.012 63 G CA 0.491 45.402 45.100 -0.315 0.000 0.651 63 G HN 0.541 nan 8.290 nan 0.000 0.494 64 H N 1.613 120.722 119.070 0.064 0.000 2.289 64 H HA -0.111 4.447 4.556 0.003 0.000 0.296 64 H C 2.733 178.117 175.328 0.093 0.000 1.091 64 H CA 3.061 59.170 56.048 0.101 0.000 1.274 64 H CB -0.829 28.964 29.762 0.051 0.000 1.364 64 H HN 0.487 nan 8.280 nan 0.000 0.490 65 G N -0.625 108.352 108.800 0.296 0.000 2.440 65 G HA2 -0.265 3.697 3.960 0.004 0.000 0.218 65 G HA3 -0.265 3.697 3.960 0.004 0.000 0.218 65 G C 1.838 176.786 174.900 0.080 0.000 1.154 65 G CA 1.417 46.634 45.100 0.195 0.000 0.767 65 G HN 0.469 nan 8.290 nan 0.000 0.552 66 T N -0.384 114.188 114.554 0.029 0.000 2.788 66 T HA -0.115 4.237 4.350 0.004 0.000 0.268 66 T C 2.005 176.686 174.700 -0.032 0.000 1.044 66 T CA 1.259 63.334 62.100 -0.042 0.000 1.139 66 T CB -0.332 68.468 68.868 -0.114 0.000 0.867 66 T HN 0.397 nan 8.240 nan 0.000 0.454 67 H N 0.695 119.743 119.070 -0.037 0.000 2.299 67 H HA -0.014 4.545 4.556 0.004 0.000 0.302 67 H C 2.320 177.588 175.328 -0.099 0.000 1.078 67 H CA 1.468 57.496 56.048 -0.034 0.000 1.323 67 H CB -0.388 29.388 29.762 0.024 0.000 1.381 67 H HN 0.143 nan 8.280 nan 0.000 0.498 68 V N 1.551 121.498 119.914 0.056 0.000 2.282 68 V HA -0.315 3.807 4.120 0.004 0.000 0.249 68 V C 3.075 179.146 176.094 -0.038 0.000 1.057 68 V CA 1.860 64.160 62.300 -0.001 0.000 1.032 68 V CB -1.326 30.509 31.823 0.020 0.000 0.645 68 V HN 0.576 nan 8.190 nan 0.000 0.447 69 A N 0.502 123.308 122.820 -0.024 0.000 1.940 69 A HA -0.149 4.173 4.320 0.004 0.000 0.219 69 A C 2.396 179.926 177.584 -0.089 0.000 1.176 69 A CA 2.072 54.087 52.037 -0.037 0.000 0.631 69 A CB -1.231 17.754 19.000 -0.024 0.000 0.814 69 A HN 0.577 nan 8.150 nan 0.000 0.446 70 G N -1.718 106.992 108.800 -0.151 0.000 2.443 70 G HA2 -0.062 3.900 3.960 0.004 0.000 0.219 70 G HA3 -0.062 3.900 3.960 0.004 0.000 0.219 70 G C 1.452 176.240 174.900 -0.187 0.000 1.131 70 G CA 1.523 46.510 45.100 -0.190 0.000 0.775 70 G HN 0.449 nan 8.290 nan 0.000 0.547 71 T N 0.436 114.860 114.554 -0.216 0.000 2.942 71 T HA -0.001 4.351 4.350 0.004 0.000 0.265 71 T C 2.555 177.129 174.700 -0.210 0.000 1.062 71 T CA 0.852 62.788 62.100 -0.272 0.000 1.139 71 T CB 0.071 68.715 68.868 -0.373 0.000 0.883 71 T HN 0.087 nan 8.240 nan 0.000 0.468 72 V N 0.889 120.724 119.914 -0.131 0.000 2.323 72 V HA 0.191 4.313 4.120 0.004 0.000 0.244 72 V C 1.676 177.747 176.094 -0.039 0.000 1.041 72 V CA 1.419 63.679 62.300 -0.066 0.000 1.025 72 V CB -0.410 31.402 31.823 -0.019 0.000 0.656 72 V HN 0.480 nan 8.190 nan 0.000 0.451 73 A N -0.532 122.263 122.820 -0.042 0.000 3.045 73 A HA 0.737 5.059 4.320 0.004 0.000 0.244 73 A C 0.274 177.842 177.584 -0.028 0.000 0.917 73 A CA 0.231 52.257 52.037 -0.020 0.000 1.075 73 A CB -0.115 18.890 19.000 0.008 0.000 1.202 73 A HN 0.422 nan 8.150 nan 0.000 0.486 74 A N 0.877 123.669 122.820 -0.046 0.000 2.492 74 A HA 0.533 4.856 4.320 0.004 0.000 0.254 74 A C 0.410 177.993 177.584 -0.001 0.000 1.091 74 A CA -0.066 51.950 52.037 -0.034 0.000 0.768 74 A CB -0.248 18.726 19.000 -0.045 0.000 1.028 74 A HN 0.709 nan 8.150 nan 0.000 0.498 75 L N 2.202 123.436 121.223 0.017 0.000 2.559 75 L HA -0.025 4.317 4.340 0.004 0.000 0.274 75 L C 0.635 177.520 176.870 0.026 0.000 1.205 75 L CA -0.077 54.778 54.840 0.025 0.000 0.907 75 L CB 0.147 42.227 42.059 0.035 0.000 1.153 75 L HN 0.755 nan 8.230 nan 0.000 0.490 76 D N 3.034 123.446 120.400 0.019 0.000 2.600 76 D HA 0.022 4.665 4.640 0.004 0.000 0.226 76 D C 0.397 176.708 176.300 0.018 0.000 1.119 76 D CA -0.184 53.826 54.000 0.017 0.000 1.051 76 D CB -0.022 40.786 40.800 0.014 0.000 1.106 76 D HN 0.616 nan 8.370 nan 0.000 0.491 77 N N -0.211 118.503 118.700 0.024 0.000 2.616 77 N HA 0.157 4.899 4.740 0.004 0.000 0.278 77 N C 0.793 176.315 175.510 0.021 0.000 1.309 77 N CA -0.157 52.907 53.050 0.023 0.000 0.806 77 N CB -0.219 38.288 38.487 0.032 0.000 1.157 77 N HN -0.030 nan 8.380 nan 0.000 0.401 78 T N -2.049 112.519 114.554 0.024 0.000 3.058 78 T HA 0.285 4.637 4.350 0.004 0.000 0.278 78 T C -0.618 174.096 174.700 0.024 0.000 0.974 78 T CA -0.179 61.933 62.100 0.020 0.000 0.893 78 T CB -0.403 68.475 68.868 0.017 0.000 1.138 78 T HN 0.546 nan 8.240 nan 0.000 0.529 79 T N -0.648 113.927 114.554 0.035 0.000 2.900 79 T HA 0.603 4.955 4.350 0.004 0.000 0.303 79 T C 0.447 175.178 174.700 0.052 0.000 1.142 79 T CA 0.786 62.913 62.100 0.044 0.000 1.007 79 T CB 1.065 69.972 68.868 0.065 0.000 1.156 79 T HN 0.648 nan 8.240 nan 0.000 0.490 80 G N 1.855 110.650 108.800 -0.009 0.000 2.527 80 G HA2 -0.092 3.871 3.960 0.004 0.000 0.262 80 G HA3 -0.092 3.871 3.960 0.004 0.000 0.262 80 G C 0.003 174.758 174.900 -0.243 0.000 1.153 80 G CA 0.547 45.532 45.100 -0.191 0.000 0.954 80 G HN 1.873 nan 8.290 nan 0.000 0.552 81 V N -1.878 117.941 119.914 -0.159 0.000 3.182 81 V HA 0.928 5.051 4.120 0.004 0.000 0.311 81 V C 0.312 176.394 176.094 -0.020 0.000 1.221 81 V CA -0.795 61.453 62.300 -0.088 0.000 1.060 81 V CB 1.798 33.541 31.823 -0.134 0.000 1.164 81 V HN 1.308 nan 8.190 nan 0.000 0.466 82 L N 0.157 121.370 121.223 -0.017 0.000 2.370 82 L HA 0.878 5.220 4.340 0.004 0.000 0.266 82 L C 0.325 177.177 176.870 -0.031 0.000 1.002 82 L CA -0.280 54.554 54.840 -0.009 0.000 0.818 82 L CB 2.050 44.112 42.059 0.006 0.000 1.325 82 L HN 1.075 nan 8.230 nan 0.000 0.418 83 G N 0.949 109.732 108.800 -0.029 0.000 2.461 83 G HA2 0.437 4.400 3.960 0.004 0.000 0.329 83 G HA3 0.437 4.400 3.960 0.004 0.000 0.329 83 G C 0.686 175.571 174.900 -0.025 0.000 1.170 83 G CA -0.483 44.586 45.100 -0.052 0.000 0.935 83 G HN 0.435 nan 8.290 nan 0.000 0.492 84 V N 0.501 120.394 119.914 -0.036 0.000 2.490 84 V HA 0.059 4.181 4.120 0.004 0.000 0.250 84 V C 1.757 177.870 176.094 0.031 0.000 1.061 84 V CA 2.235 64.542 62.300 0.011 0.000 1.064 84 V CB -0.383 31.452 31.823 0.020 0.000 0.670 84 V HN 0.892 nan 8.190 nan 0.000 0.461 85 A N -0.298 122.536 122.820 0.023 0.000 3.127 85 A HA 0.534 4.856 4.320 0.004 0.000 0.319 85 A C -1.331 176.273 177.584 0.033 0.000 1.104 85 A CA -0.809 51.253 52.037 0.042 0.000 0.802 85 A CB 0.542 19.574 19.000 0.054 0.000 1.193 85 A HN 0.226 nan 8.150 nan 0.000 0.479 86 P HA -0.149 nan 4.420 nan 0.000 0.216 86 P C 1.062 178.378 177.300 0.026 0.000 1.150 86 P CA 1.493 64.605 63.100 0.020 0.000 0.837 86 P CB 0.225 31.936 31.700 0.017 0.000 0.786 87 S N -0.477 115.243 115.700 0.034 0.000 2.701 87 S HA 0.083 4.555 4.470 0.004 0.000 0.220 87 S C 0.952 175.582 174.600 0.049 0.000 0.954 87 S CA -0.318 57.903 58.200 0.036 0.000 0.936 87 S CB -0.694 62.526 63.200 0.033 0.000 0.777 87 S HN -0.019 nan 8.310 nan 0.000 0.518 88 V N 2.116 122.064 119.914 0.056 0.000 3.096 88 V HA 0.126 4.249 4.120 0.004 0.000 0.306 88 V C 0.292 176.437 176.094 0.085 0.000 1.088 88 V CA 0.069 62.415 62.300 0.077 0.000 1.129 88 V CB 1.455 33.326 31.823 0.080 0.000 1.014 88 V HN 0.263 nan 8.190 nan 0.000 0.486 89 S N 5.893 121.673 115.700 0.133 0.000 2.473 89 S HA 0.320 4.792 4.470 0.004 0.000 0.312 89 S C -0.405 174.330 174.600 0.224 0.000 1.087 89 S CA -0.335 57.958 58.200 0.155 0.000 1.077 89 S CB 0.269 63.629 63.200 0.266 0.000 1.065 89 S HN 0.519 nan 8.310 nan 0.000 0.510 90 L N 5.067 126.333 121.223 0.071 0.000 2.367 90 L HA 0.398 4.740 4.340 0.004 0.000 0.275 90 L C -1.367 175.489 176.870 -0.023 0.000 1.129 90 L CA 0.194 55.092 54.840 0.098 0.000 0.839 90 L CB -0.098 41.982 42.059 0.035 0.000 1.133 90 L HN 0.475 nan 8.230 nan 0.000 0.453 91 Y N 4.002 124.345 120.300 0.071 0.000 2.361 91 Y HA 0.658 5.210 4.550 0.003 0.000 0.337 91 Y C 0.204 176.102 175.900 -0.004 0.000 0.965 91 Y CA -0.896 57.237 58.100 0.055 0.000 1.091 91 Y CB 1.715 40.270 38.460 0.157 0.000 1.182 91 Y HN 0.714 nan 8.280 nan 0.000 0.450 92 A N 3.169 126.020 122.820 0.051 0.000 2.269 92 A HA 0.627 4.949 4.320 0.004 0.000 0.302 92 A C -0.842 176.648 177.584 -0.156 0.000 1.266 92 A CA -0.530 51.525 52.037 0.029 0.000 0.894 92 A CB 0.030 19.116 19.000 0.144 0.000 1.147 92 A HN 0.551 nan 8.150 nan 0.000 0.537 93 V N 4.517 124.362 119.914 -0.116 0.000 2.239 93 V HA 0.144 4.267 4.120 0.004 0.000 0.267 93 V C 0.545 176.613 176.094 -0.043 0.000 1.056 93 V CA -0.538 61.636 62.300 -0.210 0.000 0.830 93 V CB 0.430 32.196 31.823 -0.096 0.000 1.090 93 V HN 0.913 nan 8.190 nan 0.000 0.459 94 K N 3.196 123.563 120.400 -0.055 0.000 2.419 94 K HA 0.153 4.475 4.320 0.004 0.000 0.282 94 K C 0.655 177.311 176.600 0.092 0.000 1.056 94 K CA 0.342 56.637 56.287 0.014 0.000 1.035 94 K CB 0.629 33.126 32.500 -0.005 0.000 0.921 94 K HN 0.591 nan 8.250 nan 0.000 0.472 95 V N 2.573 122.546 119.914 0.098 0.000 3.382 95 V HA 0.320 4.442 4.120 0.004 0.000 0.296 95 V C -0.363 175.773 176.094 0.071 0.000 1.529 95 V CA -0.535 61.841 62.300 0.126 0.000 1.048 95 V CB -0.175 31.715 31.823 0.111 0.000 0.878 95 V HN 0.498 nan 8.190 nan 0.000 0.442 96 L N 2.453 123.700 121.223 0.039 0.000 2.381 96 L HA 0.608 4.950 4.340 0.004 0.000 0.268 96 L C -0.013 176.861 176.870 0.008 0.000 0.997 96 L CA -0.679 54.168 54.840 0.012 0.000 0.818 96 L CB 2.288 44.329 42.059 -0.030 0.000 1.310 96 L HN 0.417 nan 8.230 nan 0.000 0.416 97 N N -0.401 118.302 118.700 0.005 0.000 2.374 97 N HA 0.060 4.802 4.740 0.004 0.000 0.284 97 N C 0.790 176.295 175.510 -0.008 0.000 1.280 97 N CA -0.313 52.737 53.050 0.001 0.000 0.963 97 N CB 0.290 38.779 38.487 0.005 0.000 1.141 97 N HN 0.463 nan 8.380 nan 0.000 0.565 98 S N -1.760 113.935 115.700 -0.009 0.000 2.419 98 S HA -0.077 4.396 4.470 0.004 0.000 0.235 98 S C 0.687 175.283 174.600 -0.007 0.000 1.019 98 S CA 0.976 59.169 58.200 -0.011 0.000 0.982 98 S CB -0.684 62.509 63.200 -0.013 0.000 0.789 98 S HN 0.585 nan 8.310 nan 0.000 0.490 99 S N 0.358 116.055 115.700 -0.006 0.000 2.618 99 S HA 0.405 4.878 4.470 0.004 0.000 0.242 99 S C 1.002 175.594 174.600 -0.013 0.000 0.972 99 S CA 0.223 58.420 58.200 -0.004 0.000 1.004 99 S CB 0.288 63.487 63.200 -0.002 0.000 0.778 99 S HN 0.719 nan 8.310 nan 0.000 0.459 100 G N 1.757 110.541 108.800 -0.027 0.000 2.258 100 G HA2 -0.259 3.703 3.960 0.004 0.000 0.274 100 G HA3 -0.259 3.703 3.960 0.004 0.000 0.274 100 G C 0.093 174.960 174.900 -0.056 0.000 1.021 100 G CA 0.700 45.761 45.100 -0.066 0.000 0.798 100 G HN 0.616 nan 8.290 nan 0.000 0.507 101 S N -1.259 114.427 115.700 -0.024 0.000 2.600 101 S HA 0.950 5.422 4.470 0.004 0.000 0.300 101 S C 0.096 174.705 174.600 0.015 0.000 1.087 101 S CA 0.632 58.830 58.200 -0.003 0.000 0.965 101 S CB 2.094 65.296 63.200 0.004 0.000 1.089 101 S HN 1.867 nan 8.310 nan 0.000 0.496 102 G N 1.219 110.043 108.800 0.040 0.000 2.655 102 G HA2 0.458 4.420 3.960 0.004 0.000 0.296 102 G HA3 0.458 4.420 3.960 0.004 0.000 0.296 102 G C -0.920 174.040 174.900 0.100 0.000 1.485 102 G CA -0.263 44.872 45.100 0.060 0.000 0.869 102 G HN 1.102 nan 8.290 nan 0.000 0.540 103 S N 0.480 116.235 115.700 0.092 0.000 2.580 103 S HA 0.347 4.819 4.470 0.004 0.000 0.274 103 S C 0.965 175.694 174.600 0.214 0.000 1.329 103 S CA -0.468 57.798 58.200 0.110 0.000 1.036 103 S CB 0.961 64.193 63.200 0.053 0.000 0.919 103 S HN 0.465 nan 8.310 nan 0.000 0.515 104 Y N 2.256 122.554 120.300 -0.003 0.000 2.114 104 Y HA -0.179 4.373 4.550 0.003 0.000 0.282 104 Y C 3.166 179.052 175.900 -0.023 0.000 1.165 104 Y CA 1.276 59.373 58.100 -0.005 0.000 1.148 104 Y CB -1.520 36.937 38.460 -0.004 0.000 0.972 104 Y HN 0.944 nan 8.280 nan 0.000 0.504 105 S N -0.714 115.073 115.700 0.144 0.000 2.400 105 S HA -0.152 4.320 4.470 0.004 0.000 0.232 105 S C 2.399 176.990 174.600 -0.015 0.000 1.025 105 S CA 1.232 59.458 58.200 0.043 0.000 0.993 105 S CB -1.171 62.044 63.200 0.025 0.000 0.808 105 S HN 0.434 nan 8.310 nan 0.000 0.478 106 G N 1.646 110.457 108.800 0.017 0.000 2.404 106 G HA2 -0.019 3.944 3.960 0.004 0.000 0.215 106 G HA3 -0.019 3.944 3.960 0.004 0.000 0.215 106 G C 1.391 176.246 174.900 -0.076 0.000 1.174 106 G CA 0.845 45.940 45.100 -0.010 0.000 0.780 106 G HN 0.566 nan 8.290 nan 0.000 0.537 107 I N 0.370 120.930 120.570 -0.016 0.000 2.286 107 I HA -0.142 4.030 4.170 0.004 0.000 0.248 107 I C 2.768 178.832 176.117 -0.089 0.000 1.115 107 I CA 0.413 61.692 61.300 -0.035 0.000 1.392 107 I CB -0.140 37.844 38.000 -0.027 0.000 1.065 107 I HN 0.018 nan 8.210 nan 0.000 0.418 108 V N 0.006 119.867 119.914 -0.088 0.000 2.332 108 V HA -0.299 3.823 4.120 0.004 0.000 0.248 108 V C 2.505 178.489 176.094 -0.184 0.000 1.055 108 V CA 2.257 64.496 62.300 -0.102 0.000 1.038 108 V CB -0.523 31.261 31.823 -0.066 0.000 0.651 108 V HN 0.410 nan 8.190 nan 0.000 0.450 109 S N 0.381 115.885 115.700 -0.327 0.000 2.368 109 S HA -0.131 4.341 4.470 0.004 0.000 0.225 109 S C 2.040 176.145 174.600 -0.826 0.000 1.030 109 S CA 1.355 59.166 58.200 -0.648 0.000 0.999 109 S CB -0.656 61.942 63.200 -1.003 0.000 0.844 109 S HN 0.701 nan 8.310 nan 0.000 0.459 110 G N 1.558 109.976 108.800 -0.637 0.000 2.402 110 G HA2 -0.095 3.867 3.960 0.004 0.000 0.216 110 G HA3 -0.095 3.867 3.960 0.004 0.000 0.216 110 G C 1.342 176.298 174.900 0.093 0.000 1.162 110 G CA 0.502 45.538 45.100 -0.106 0.000 0.777 110 G HN 0.469 nan 8.290 nan 0.000 0.539 111 I N 0.368 120.938 120.570 0.001 0.000 2.179 111 I HA -0.164 4.008 4.170 0.004 0.000 0.242 111 I C 2.753 178.899 176.117 0.049 0.000 1.088 111 I CA 1.373 62.695 61.300 0.037 0.000 1.357 111 I CB -0.281 37.712 38.000 -0.011 0.000 1.051 111 I HN 0.217 nan 8.210 nan 0.000 0.409 112 E N -0.010 120.190 120.200 0.001 0.000 2.058 112 E HA -0.291 4.062 4.350 0.004 0.000 0.194 112 E C 1.782 178.414 176.600 0.054 0.000 0.997 112 E CA 1.835 58.235 56.400 0.001 0.000 0.801 112 E CB -0.247 29.434 29.700 -0.033 0.000 0.746 112 E HN 0.481 nan 8.360 nan 0.000 0.450 113 W N 1.279 122.564 121.300 -0.026 0.000 2.292 113 W HA -0.347 4.316 4.660 0.005 0.000 0.330 113 W C 2.439 178.966 176.519 0.013 0.000 1.264 113 W CA 2.736 60.121 57.345 0.067 0.000 1.235 113 W CB -0.793 28.816 29.460 0.249 0.000 1.164 113 W HN 0.081 nan 8.180 nan 0.000 0.461 114 A N -0.234 122.797 122.820 0.352 0.000 1.940 114 A HA -0.325 3.997 4.320 0.004 0.000 0.221 114 A C 1.868 179.338 177.584 -0.191 0.000 1.190 114 A CA 3.101 55.177 52.037 0.064 0.000 0.647 114 A CB -1.544 17.605 19.000 0.248 0.000 0.821 114 A HN 0.458 nan 8.150 nan 0.000 0.457 115 T N -0.783 113.708 114.554 -0.105 0.000 2.701 115 T HA -0.103 4.249 4.350 0.004 0.000 0.263 115 T C 1.973 176.558 174.700 -0.191 0.000 1.040 115 T CA 1.883 63.912 62.100 -0.118 0.000 1.147 115 T CB -0.563 68.266 68.868 -0.065 0.000 0.865 115 T HN 0.541 nan 8.240 nan 0.000 0.426 116 T N 2.201 116.618 114.554 -0.228 0.000 2.962 116 T HA -0.017 4.335 4.350 0.004 0.000 0.270 116 T C 1.370 175.849 174.700 -0.369 0.000 1.088 116 T CA 0.684 62.633 62.100 -0.251 0.000 1.127 116 T CB -0.164 68.579 68.868 -0.208 0.000 0.883 116 T HN 0.339 nan 8.240 nan 0.000 0.493 117 N N 0.709 119.058 118.700 -0.584 0.000 2.320 117 N HA 0.187 4.929 4.740 0.004 0.000 0.237 117 N C 0.970 176.207 175.510 -0.455 0.000 1.129 117 N CA 0.160 52.825 53.050 -0.642 0.000 0.854 117 N CB 0.650 38.404 38.487 -1.221 0.000 1.083 117 N HN 0.425 nan 8.380 nan 0.000 0.504 118 G N 1.695 110.306 108.800 -0.316 0.000 2.356 118 G HA2 -0.278 3.684 3.960 0.004 0.000 0.296 118 G HA3 -0.278 3.684 3.960 0.004 0.000 0.296 118 G C 0.437 175.200 174.900 -0.228 0.000 1.022 118 G CA 0.135 45.103 45.100 -0.221 0.000 0.961 118 G HN 0.170 nan 8.290 nan 0.000 0.510 119 M N -0.112 119.335 119.600 -0.256 0.000 2.245 119 M HA 0.174 4.656 4.480 0.004 0.000 0.330 119 M C 1.178 177.414 176.300 -0.108 0.000 1.098 119 M CA 0.166 55.339 55.300 -0.213 0.000 1.172 119 M CB 0.337 32.847 32.600 -0.151 0.000 1.467 119 M HN 0.179 nan 8.290 nan 0.000 0.454 120 D N 0.659 121.019 120.400 -0.067 0.000 2.324 120 D HA 0.142 4.784 4.640 0.004 0.000 0.212 120 D C -0.029 176.278 176.300 0.011 0.000 0.984 120 D CA 0.865 54.852 54.000 -0.022 0.000 0.885 120 D CB 0.740 41.539 40.800 -0.003 0.000 0.996 120 D HN 0.296 nan 8.370 nan 0.000 0.505 121 V N 1.477 121.404 119.914 0.022 0.000 2.841 121 V HA 0.412 4.534 4.120 0.004 0.000 0.310 121 V C -0.432 175.696 176.094 0.057 0.000 1.090 121 V CA -0.783 61.545 62.300 0.047 0.000 0.930 121 V CB 3.013 34.870 31.823 0.056 0.000 1.014 121 V HN -0.103 nan 8.190 nan 0.000 0.425 122 I N 3.066 123.674 120.570 0.064 0.000 2.433 122 I HA 0.459 4.632 4.170 0.004 0.000 0.292 122 I C -0.556 175.603 176.117 0.070 0.000 1.001 122 I CA -0.454 60.890 61.300 0.073 0.000 1.119 122 I CB 2.001 40.042 38.000 0.069 0.000 1.289 122 I HN 0.710 nan 8.210 nan 0.000 0.438 123 N N 6.852 125.598 118.700 0.076 0.000 2.479 123 N HA 0.471 5.213 4.740 0.004 0.000 0.261 123 N C -1.172 174.384 175.510 0.076 0.000 0.979 123 N CA -0.429 52.664 53.050 0.072 0.000 0.930 123 N CB 1.051 39.581 38.487 0.073 0.000 1.172 123 N HN 0.523 nan 8.380 nan 0.000 0.499 124 M N 2.538 122.177 119.600 0.066 0.000 2.480 124 M HA 0.211 4.693 4.480 0.004 0.000 0.320 124 M C -0.217 176.125 176.300 0.070 0.000 1.141 124 M CA -0.362 54.975 55.300 0.061 0.000 1.102 124 M CB 0.926 33.549 32.600 0.038 0.000 1.249 124 M HN 0.435 nan 8.290 nan 0.000 0.446 125 S N 3.784 119.552 115.700 0.114 0.000 3.456 125 S HA 0.324 4.796 4.470 0.004 0.000 0.229 125 S C -0.280 174.388 174.600 0.113 0.000 1.416 125 S CA -0.332 57.962 58.200 0.157 0.000 1.197 125 S CB -1.105 62.265 63.200 0.283 0.000 1.201 125 S HN 0.557 nan 8.310 nan 0.000 0.479 126 L N -2.703 118.546 121.223 0.043 0.000 2.491 126 L HA 1.095 5.437 4.340 0.004 0.000 0.254 126 L C -0.333 176.537 176.870 0.000 0.000 1.048 126 L CA -0.832 54.006 54.840 -0.004 0.000 0.855 126 L CB 1.110 43.152 42.059 -0.028 0.000 1.466 126 L HN 0.069 nan 8.230 nan 0.000 0.409 127 G N -1.733 107.069 108.800 0.003 0.000 2.601 127 G HA2 0.691 4.653 3.960 0.004 0.000 0.291 127 G HA3 0.691 4.653 3.960 0.004 0.000 0.291 127 G C -1.581 173.359 174.900 0.066 0.000 1.456 127 G CA -0.203 44.904 45.100 0.013 0.000 0.804 127 G HN 1.037 nan 8.290 nan 0.000 0.499 128 G N -1.493 107.378 108.800 0.119 0.000 2.612 128 G HA2 0.702 4.664 3.960 0.004 0.000 0.298 128 G HA3 0.702 4.664 3.960 0.004 0.000 0.298 128 G C 0.659 175.709 174.900 0.250 0.000 1.336 128 G CA 0.517 45.761 45.100 0.240 0.000 0.953 128 G HN 1.508 nan 8.290 nan 0.000 0.482 129 A N 0.417 123.361 122.820 0.206 0.000 2.066 129 A HA 0.349 4.672 4.320 0.004 0.000 0.218 129 A C 1.633 179.402 177.584 0.307 0.000 1.157 129 A CA 1.681 53.832 52.037 0.190 0.000 0.670 129 A CB -0.264 18.800 19.000 0.108 0.000 0.804 129 A HN 0.992 nan 8.150 nan 0.000 0.453 130 S N -1.562 114.309 115.700 0.285 0.000 2.651 130 S HA 0.587 5.060 4.470 0.004 0.000 0.291 130 S C 0.500 175.038 174.600 -0.104 0.000 1.141 130 S CA -0.131 58.153 58.200 0.139 0.000 1.027 130 S CB 1.152 64.378 63.200 0.043 0.000 1.043 130 S HN 0.584 nan 8.310 nan 0.000 0.530 131 G N 0.610 109.042 108.800 -0.614 0.000 2.543 131 G HA2 0.560 4.523 3.960 0.004 0.000 0.290 131 G HA3 0.560 4.523 3.960 0.004 0.000 0.290 131 G C -0.784 174.050 174.900 -0.109 0.000 1.310 131 G CA -0.466 44.093 45.100 -0.901 0.000 1.025 131 G HN 0.992 nan 8.290 nan 0.000 0.502 132 S N -1.849 113.869 115.700 0.029 0.000 2.550 132 S HA 0.293 4.765 4.470 0.004 0.000 0.274 132 S C 1.110 175.735 174.600 0.042 0.000 1.110 132 S CA 0.445 58.709 58.200 0.107 0.000 1.013 132 S CB 0.476 63.869 63.200 0.321 0.000 1.152 132 S HN 1.278 nan 8.310 nan 0.000 0.450 133 T N 2.672 117.230 114.554 0.007 0.000 2.714 133 T HA -0.197 4.156 4.350 0.004 0.000 0.268 133 T C 2.009 176.675 174.700 -0.057 0.000 1.036 133 T CA 1.916 63.997 62.100 -0.032 0.000 1.148 133 T CB -0.778 68.078 68.868 -0.019 0.000 0.856 133 T HN 0.969 nan 8.240 nan 0.000 0.462 134 A N 1.350 124.158 122.820 -0.020 0.000 1.898 134 A HA 0.145 4.467 4.320 0.004 0.000 0.216 134 A C 2.493 180.040 177.584 -0.061 0.000 1.181 134 A CA 1.802 53.823 52.037 -0.028 0.000 0.620 134 A CB -0.787 18.218 19.000 0.007 0.000 0.819 134 A HN 0.621 nan 8.150 nan 0.000 0.442 135 M N -0.658 118.910 119.600 -0.052 0.000 2.175 135 M HA -0.108 4.374 4.480 0.004 0.000 0.264 135 M C 2.117 178.268 176.300 -0.249 0.000 1.063 135 M CA 2.218 57.455 55.300 -0.105 0.000 1.119 135 M CB -0.152 32.394 32.600 -0.089 0.000 1.377 135 M HN 0.401 nan 8.290 nan 0.000 0.415 136 K N -0.055 120.080 120.400 -0.442 0.000 2.057 136 K HA -0.254 4.068 4.320 0.004 0.000 0.207 136 K C 2.114 178.466 176.600 -0.412 0.000 1.049 136 K CA 1.889 57.664 56.287 -0.853 0.000 0.931 136 K CB -0.273 31.660 32.500 -0.945 0.000 0.714 136 K HN 0.564 nan 8.250 nan 0.000 0.440 137 Q N 0.060 119.716 119.800 -0.239 0.000 2.124 137 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 137 Q C 1.837 177.770 176.000 -0.111 0.000 0.977 137 Q CA 1.444 57.163 55.803 -0.141 0.000 0.850 137 Q CB -0.165 28.517 28.738 -0.094 0.000 0.901 137 Q HN 0.412 nan 8.270 nan 0.000 0.429 138 A N 0.762 123.514 122.820 -0.113 0.000 1.841 138 A HA -0.181 4.141 4.320 0.004 0.000 0.216 138 A C 2.233 179.779 177.584 -0.063 0.000 1.199 138 A CA 2.235 54.225 52.037 -0.078 0.000 0.621 138 A CB -1.355 17.599 19.000 -0.075 0.000 0.835 138 A HN 0.496 nan 8.150 nan 0.000 0.445 139 V N -1.773 118.092 119.914 -0.082 0.000 2.594 139 V HA -0.208 3.914 4.120 0.004 0.000 0.253 139 V C 1.703 177.786 176.094 -0.019 0.000 1.069 139 V CA 2.608 64.883 62.300 -0.042 0.000 1.082 139 V CB -1.036 30.762 31.823 -0.042 0.000 0.680 139 V HN 0.390 nan 8.190 nan 0.000 0.469 140 D N 1.095 121.457 120.400 -0.063 0.000 2.144 140 D HA -0.099 4.543 4.640 0.004 0.000 0.200 140 D C 2.099 178.423 176.300 0.040 0.000 0.978 140 D CA 1.418 55.414 54.000 -0.007 0.000 0.833 140 D CB -0.341 40.424 40.800 -0.059 0.000 0.961 140 D HN 0.478 nan 8.370 nan 0.000 0.470 141 N N 0.285 118.986 118.700 0.001 0.000 2.250 141 N HA -0.018 4.724 4.740 0.004 0.000 0.181 141 N C 1.668 177.185 175.510 0.012 0.000 1.017 141 N CA 0.924 53.973 53.050 -0.002 0.000 0.866 141 N CB -0.209 38.264 38.487 -0.024 0.000 0.985 141 N HN 0.090 nan 8.380 nan 0.000 0.429 142 A N 0.514 123.349 122.820 0.026 0.000 1.883 142 A HA -0.206 4.117 4.320 0.004 0.000 0.217 142 A C 2.166 179.801 177.584 0.085 0.000 1.186 142 A CA 1.188 53.248 52.037 0.037 0.000 0.624 142 A CB -1.051 17.974 19.000 0.043 0.000 0.822 142 A HN 0.349 nan 8.150 nan 0.000 0.444 143 Y N 0.598 120.882 120.300 -0.026 0.000 2.145 143 Y HA -0.090 4.462 4.550 0.004 0.000 0.286 143 Y C 2.732 178.619 175.900 -0.022 0.000 1.145 143 Y CA 1.104 59.193 58.100 -0.018 0.000 1.148 143 Y CB -0.772 37.681 38.460 -0.012 0.000 0.981 143 Y HN 0.307 nan 8.280 nan 0.000 0.507 144 A N 0.291 123.116 122.820 0.008 0.000 1.978 144 A HA -0.187 4.135 4.320 0.004 0.000 0.220 144 A C 2.214 179.737 177.584 -0.101 0.000 1.170 144 A CA 1.579 53.566 52.037 -0.084 0.000 0.636 144 A CB -0.494 18.492 19.000 -0.023 0.000 0.810 144 A HN 0.353 nan 8.150 nan 0.000 0.448 145 R N -1.332 119.129 120.500 -0.065 0.000 2.307 145 R HA 0.052 4.394 4.340 0.004 0.000 0.199 145 R C 1.215 177.466 176.300 -0.082 0.000 1.000 145 R CA 0.849 56.908 56.100 -0.068 0.000 1.023 145 R CB -0.429 29.839 30.300 -0.054 0.000 0.908 145 R HN 0.884 nan 8.270 nan 0.000 0.473 146 G N 0.093 108.828 108.800 -0.108 0.000 2.148 146 G HA2 -0.213 3.749 3.960 0.004 0.000 0.203 146 G HA3 -0.213 3.749 3.960 0.004 0.000 0.203 146 G C -0.081 174.787 174.900 -0.054 0.000 0.993 146 G CA -0.028 45.005 45.100 -0.112 0.000 0.661 146 G HN 0.101 nan 8.290 nan 0.000 0.518 147 V N 1.146 121.057 119.914 -0.006 0.000 2.432 147 V HA 0.515 4.637 4.120 0.004 0.000 0.275 147 V C 1.034 177.208 176.094 0.134 0.000 1.043 147 V CA -0.807 61.519 62.300 0.043 0.000 0.925 147 V CB 1.800 33.646 31.823 0.039 0.000 0.985 147 V HN 0.204 nan 8.190 nan 0.000 0.466 148 V N 6.265 126.247 119.914 0.112 0.000 2.405 148 V HA 0.142 4.264 4.120 0.004 0.000 0.264 148 V C 0.175 176.335 176.094 0.111 0.000 1.048 148 V CA -0.073 62.316 62.300 0.149 0.000 0.966 148 V CB 1.204 33.088 31.823 0.101 0.000 1.015 148 V HN 0.655 nan 8.190 nan 0.000 0.477 149 V N 6.621 126.599 119.914 0.106 0.000 2.370 149 V HA 0.448 4.571 4.120 0.004 0.000 0.279 149 V C -0.032 176.076 176.094 0.024 0.000 1.029 149 V CA -0.469 61.863 62.300 0.052 0.000 0.870 149 V CB 1.524 33.366 31.823 0.031 0.000 0.984 149 V HN 0.561 nan 8.190 nan 0.000 0.451 150 V N 3.962 123.897 119.914 0.036 0.000 2.487 150 V HA 0.914 5.036 4.120 0.004 0.000 0.298 150 V C 0.197 176.312 176.094 0.035 0.000 1.028 150 V CA -0.354 61.966 62.300 0.032 0.000 0.860 150 V CB 1.584 33.435 31.823 0.046 0.000 0.991 150 V HN 1.040 nan 8.190 nan 0.000 0.427 151 A N 3.309 126.143 122.820 0.023 0.000 2.469 151 A HA 0.978 5.300 4.320 0.004 0.000 0.299 151 A C -0.164 177.433 177.584 0.023 0.000 1.098 151 A CA -0.403 51.649 52.037 0.025 0.000 0.737 151 A CB 1.704 20.711 19.000 0.012 0.000 1.312 151 A HN 1.400 nan 8.150 nan 0.000 0.414 152 A N 0.273 123.113 122.820 0.033 0.000 2.409 152 A HA 0.561 4.883 4.320 0.004 0.000 0.262 152 A C 1.255 178.840 177.584 0.002 0.000 1.113 152 A CA 0.290 52.350 52.037 0.039 0.000 0.790 152 A CB 0.092 19.131 19.000 0.065 0.000 1.046 152 A HN 2.074 nan 8.150 nan 0.000 0.496 153 A N 2.441 125.257 122.820 -0.007 0.000 1.898 153 A HA 0.447 4.770 4.320 0.004 0.000 0.216 153 A C 1.396 178.947 177.584 -0.055 0.000 1.181 153 A CA 1.758 53.762 52.037 -0.055 0.000 0.620 153 A CB -0.624 18.335 19.000 -0.068 0.000 0.819 153 A HN 2.681 nan 8.150 nan 0.000 0.442 154 G N -2.355 106.443 108.800 -0.004 0.000 2.339 154 G HA2 0.218 4.180 3.960 0.004 0.000 0.381 154 G HA3 0.218 4.180 3.960 0.004 0.000 0.381 154 G C -1.041 173.894 174.900 0.058 0.000 1.400 154 G CA -0.199 44.902 45.100 0.002 0.000 1.002 154 G HN 0.151 nan 8.290 nan 0.000 0.633 155 N N 0.055 118.785 118.700 0.050 0.000 2.416 155 N HA 0.220 4.963 4.740 0.004 0.000 0.267 155 N C 1.083 176.649 175.510 0.092 0.000 1.294 155 N CA 0.139 53.255 53.050 0.110 0.000 0.891 155 N CB 1.288 39.748 38.487 -0.045 0.000 1.238 155 N HN 0.328 nan 8.380 nan 0.000 0.508 156 S N -0.061 115.671 115.700 0.054 0.000 2.650 156 S HA 0.201 4.673 4.470 0.004 0.000 0.219 156 S C 1.397 176.028 174.600 0.052 0.000 0.960 156 S CA 0.281 58.503 58.200 0.038 0.000 0.925 156 S CB -0.071 63.132 63.200 0.005 0.000 0.775 156 S HN 0.690 nan 8.310 nan 0.000 0.525 157 G N 2.625 111.474 108.800 0.082 0.000 2.598 157 G HA2 -0.314 3.648 3.960 0.004 0.000 0.269 157 G HA3 -0.314 3.648 3.960 0.004 0.000 0.269 157 G C -0.290 174.637 174.900 0.046 0.000 1.289 157 G CA 0.189 45.331 45.100 0.071 0.000 0.926 157 G HN 0.736 nan 8.290 nan 0.000 0.567 158 N N -2.032 116.712 118.700 0.074 0.000 2.545 158 N HA 0.721 5.463 4.740 0.004 0.000 0.289 158 N C -0.494 175.080 175.510 0.107 0.000 1.279 158 N CA 0.298 53.419 53.050 0.117 0.000 0.824 158 N CB 2.237 40.876 38.487 0.253 0.000 1.395 158 N HN 1.532 nan 8.380 nan 0.000 0.526 159 S N -0.593 115.184 115.700 0.129 0.000 2.240 159 S HA 0.477 4.950 4.470 0.004 0.000 0.234 159 S C 0.364 175.020 174.600 0.093 0.000 0.850 159 S CA 0.032 58.288 58.200 0.093 0.000 1.015 159 S CB -1.000 62.237 63.200 0.062 0.000 1.268 159 S HN 1.657 nan 8.310 nan 0.000 0.384 160 G N 4.089 112.944 108.800 0.091 0.000 2.602 160 G HA2 -0.280 3.682 3.960 0.004 0.000 0.310 160 G HA3 -0.280 3.682 3.960 0.004 0.000 0.310 160 G C 0.765 175.682 174.900 0.028 0.000 1.183 160 G CA 0.579 45.710 45.100 0.052 0.000 0.979 160 G HN 1.535 nan 8.290 nan 0.000 0.545 161 S N 1.239 116.928 115.700 -0.017 0.000 2.593 161 S HA 0.392 4.864 4.470 0.004 0.000 0.236 161 S C 0.653 175.309 174.600 0.092 0.000 0.991 161 S CA 0.788 58.927 58.200 -0.101 0.000 0.963 161 S CB 0.497 63.602 63.200 -0.159 0.000 0.865 161 S HN 0.869 nan 8.310 nan 0.000 0.488 162 T N 3.832 118.456 114.554 0.117 0.000 2.934 162 T HA 0.017 4.370 4.350 0.004 0.000 0.306 162 T C 0.195 174.975 174.700 0.134 0.000 1.042 162 T CA 0.061 62.221 62.100 0.101 0.000 1.145 162 T CB 0.164 69.069 68.868 0.062 0.000 0.982 162 T HN 0.204 nan 8.240 nan 0.000 0.544 163 N N 2.572 121.307 118.700 0.058 0.000 2.500 163 N HA 0.069 4.811 4.740 0.004 0.000 0.236 163 N C 0.311 175.769 175.510 -0.087 0.000 1.022 163 N CA -0.425 52.604 53.050 -0.035 0.000 0.935 163 N CB 0.827 39.293 38.487 -0.035 0.000 1.147 163 N HN 0.708 nan 8.380 nan 0.000 0.512 164 T N 1.511 115.989 114.554 -0.127 0.000 3.258 164 T HA 0.293 4.645 4.350 0.004 0.000 0.259 164 T C 0.681 175.289 174.700 -0.154 0.000 0.963 164 T CA -0.541 61.493 62.100 -0.109 0.000 0.919 164 T CB -0.287 68.542 68.868 -0.065 0.000 1.110 164 T HN 0.266 nan 8.240 nan 0.000 0.550 165 I N 2.707 123.148 120.570 -0.216 0.000 2.371 165 I HA 0.441 4.613 4.170 0.004 0.000 0.290 165 I C 1.232 177.143 176.117 -0.343 0.000 1.028 165 I CA -0.417 60.729 61.300 -0.257 0.000 1.345 165 I CB 0.650 38.477 38.000 -0.287 0.000 1.407 165 I HN 0.387 nan 8.210 nan 0.000 0.501 166 G N 6.040 114.671 108.800 -0.282 0.000 2.563 166 G HA2 0.355 4.317 3.960 0.004 0.000 0.283 166 G HA3 0.355 4.317 3.960 0.004 0.000 0.283 166 G C -1.203 173.411 174.900 -0.478 0.000 1.309 166 G CA -0.247 44.667 45.100 -0.309 0.000 1.022 166 G HN 0.430 nan 8.290 nan 0.000 0.501 167 Y N -0.317 119.889 120.300 -0.157 0.000 2.420 167 Y HA 0.363 4.915 4.550 0.003 0.000 0.334 167 Y C -1.121 174.685 175.900 -0.157 0.000 1.094 167 Y CA -2.058 55.895 58.100 -0.245 0.000 1.126 167 Y CB 2.497 40.805 38.460 -0.254 0.000 1.217 167 Y HN 0.321 nan 8.280 nan 0.000 0.462 168 P HA -0.031 nan 4.420 nan 0.000 0.241 168 P C 0.920 178.228 177.300 0.013 0.000 1.191 168 P CA 1.068 64.256 63.100 0.147 0.000 0.771 168 P CB 0.213 32.044 31.700 0.219 0.000 0.929 169 A N 1.828 124.602 122.820 -0.076 0.000 1.927 169 A HA -0.245 4.077 4.320 0.004 0.000 0.220 169 A C 2.352 179.834 177.584 -0.170 0.000 1.185 169 A CA 2.373 54.349 52.037 -0.101 0.000 0.639 169 A CB -1.416 17.515 19.000 -0.114 0.000 0.820 169 A HN 0.201 nan 8.150 nan 0.000 0.451 170 K N -1.822 118.368 120.400 -0.349 0.000 2.360 170 K HA -0.118 4.204 4.320 0.004 0.000 0.201 170 K C -0.452 175.978 176.600 -0.285 0.000 1.046 170 K CA 0.376 56.403 56.287 -0.434 0.000 0.940 170 K CB -0.288 31.699 32.500 -0.855 0.000 0.748 170 K HN 0.467 nan 8.250 nan 0.000 0.465 171 Y N 1.662 121.948 120.300 -0.024 0.000 2.346 171 Y HA -0.045 4.507 4.550 0.004 0.000 0.330 171 Y C 1.097 176.958 175.900 -0.065 0.000 1.178 171 Y CA -0.882 57.218 58.100 0.001 0.000 1.331 171 Y CB 0.738 39.209 38.460 0.018 0.000 1.253 171 Y HN 0.205 nan 8.280 nan 0.000 0.529 172 D N -1.084 119.393 120.400 0.130 0.000 2.378 172 D HA -0.112 4.531 4.640 0.004 0.000 0.227 172 D C 1.028 177.251 176.300 -0.128 0.000 1.012 172 D CA 0.923 54.923 54.000 -0.001 0.000 0.905 172 D CB -0.252 40.561 40.800 0.021 0.000 0.895 172 D HN 0.439 nan 8.370 nan 0.000 0.532 173 S N -0.890 114.722 115.700 -0.147 0.000 2.524 173 S HA 0.224 4.697 4.470 0.004 0.000 0.215 173 S C 0.571 174.900 174.600 -0.451 0.000 0.986 173 S CA -0.498 57.441 58.200 -0.435 0.000 0.911 173 S CB 0.317 63.402 63.200 -0.192 0.000 0.805 173 S HN 0.042 nan 8.310 nan 0.000 0.501 174 V N 2.462 122.261 119.914 -0.192 0.000 2.555 174 V HA 0.467 4.590 4.120 0.004 0.000 0.302 174 V C -0.275 175.761 176.094 -0.097 0.000 1.038 174 V CA -1.018 61.216 62.300 -0.110 0.000 0.887 174 V CB 1.673 33.498 31.823 0.003 0.000 0.991 174 V HN 0.379 nan 8.190 nan 0.000 0.434 175 I N 4.008 124.534 120.570 -0.073 0.000 2.421 175 I HA 0.345 4.517 4.170 0.004 0.000 0.291 175 I C 0.908 177.005 176.117 -0.032 0.000 1.089 175 I CA 0.076 61.348 61.300 -0.047 0.000 1.354 175 I CB 0.872 38.863 38.000 -0.016 0.000 1.413 175 I HN 0.733 nan 8.210 nan 0.000 0.513 176 A N 7.355 130.146 122.820 -0.048 0.000 2.404 176 A HA 0.481 4.803 4.320 0.004 0.000 0.273 176 A C -0.137 177.426 177.584 -0.034 0.000 1.144 176 A CA -0.264 51.740 52.037 -0.055 0.000 0.806 176 A CB 0.237 19.180 19.000 -0.095 0.000 1.080 176 A HN 0.508 nan 8.150 nan 0.000 0.509 177 V N 3.286 123.193 119.914 -0.011 0.000 2.398 177 V HA 0.633 4.755 4.120 0.004 0.000 0.286 177 V C 1.008 177.111 176.094 0.014 0.000 1.026 177 V CA 0.059 62.366 62.300 0.011 0.000 0.868 177 V CB 1.403 33.252 31.823 0.043 0.000 0.982 177 V HN 1.099 nan 8.190 nan 0.000 0.443 178 G N 2.687 111.490 108.800 0.006 0.000 2.552 178 G HA2 0.789 4.751 3.960 0.004 0.000 0.318 178 G HA3 0.789 4.751 3.960 0.004 0.000 0.318 178 G C -0.683 174.233 174.900 0.028 0.000 1.240 178 G CA -0.236 44.864 45.100 -0.000 0.000 1.002 178 G HN 1.083 nan 8.290 nan 0.000 0.493 179 A N -1.120 121.704 122.820 0.006 0.000 2.374 179 A HA 0.844 5.166 4.320 0.004 0.000 0.317 179 A C -0.313 177.233 177.584 -0.062 0.000 1.094 179 A CA -0.317 51.725 52.037 0.008 0.000 0.765 179 A CB 1.759 20.820 19.000 0.102 0.000 1.268 179 A HN 1.981 nan 8.150 nan 0.000 0.438 180 V N -0.730 119.179 119.914 -0.008 0.000 3.160 180 V HA 0.852 4.974 4.120 0.004 0.000 0.310 180 V C -0.675 175.448 176.094 0.048 0.000 1.181 180 V CA -0.654 61.644 62.300 -0.002 0.000 1.047 180 V CB 1.738 33.584 31.823 0.038 0.000 1.068 180 V HN 1.015 nan 8.190 nan 0.000 0.441 181 D N 0.300 120.712 120.400 0.020 0.000 2.539 181 D HA 0.345 4.987 4.640 0.004 0.000 0.276 181 D C 1.281 177.549 176.300 -0.052 0.000 1.206 181 D CA 0.127 54.139 54.000 0.020 0.000 1.081 181 D CB 0.664 41.430 40.800 -0.057 0.000 1.142 181 D HN 0.884 nan 8.370 nan 0.000 0.595 182 S N -1.417 114.029 115.700 -0.424 0.000 2.584 182 S HA -0.117 4.355 4.470 0.004 0.000 0.240 182 S C 0.359 174.798 174.600 -0.268 0.000 0.975 182 S CA 0.213 57.961 58.200 -0.752 0.000 0.949 182 S CB -0.750 61.864 63.200 -0.976 0.000 0.761 182 S HN 0.471 nan 8.310 nan 0.000 0.536 183 N N 0.422 119.035 118.700 -0.145 0.000 2.291 183 N HA 0.238 4.980 4.740 0.004 0.000 0.244 183 N C -0.304 175.178 175.510 -0.046 0.000 1.216 183 N CA 0.260 53.260 53.050 -0.084 0.000 0.879 183 N CB 0.883 39.321 38.487 -0.082 0.000 1.167 183 N HN 0.252 nan 8.380 nan 0.000 0.515 184 S N 0.395 116.084 115.700 -0.020 0.000 3.380 184 S HA -0.202 4.270 4.470 0.004 0.000 0.300 184 S C -0.002 174.591 174.600 -0.012 0.000 1.255 184 S CA 0.593 58.787 58.200 -0.010 0.000 0.963 184 S CB -1.596 61.586 63.200 -0.031 0.000 1.106 184 S HN 0.560 nan 8.310 nan 0.000 0.629 185 N N 0.989 119.684 118.700 -0.010 0.000 2.455 185 N HA 0.279 5.021 4.740 0.004 0.000 0.280 185 N C 0.015 175.540 175.510 0.024 0.000 1.055 185 N CA -0.642 52.414 53.050 0.010 0.000 0.961 185 N CB 0.607 39.081 38.487 -0.022 0.000 1.121 185 N HN 0.309 nan 8.380 nan 0.000 0.476 186 R N 2.273 122.838 120.500 0.108 0.000 2.538 186 R HA 0.091 4.433 4.340 0.004 0.000 0.282 186 R C -0.471 175.734 176.300 -0.158 0.000 1.009 186 R CA -0.330 55.766 56.100 -0.006 0.000 1.063 186 R CB 0.307 30.555 30.300 -0.087 0.000 0.945 186 R HN 0.530 nan 8.270 nan 0.000 0.414 187 A N 3.501 126.136 122.820 -0.308 0.000 2.440 187 A HA 0.097 4.419 4.320 0.004 0.000 0.251 187 A C 1.409 178.677 177.584 -0.526 0.000 1.089 187 A CA 0.216 51.920 52.037 -0.555 0.000 0.779 187 A CB 0.571 18.864 19.000 -1.178 0.000 1.022 187 A HN 1.043 nan 8.150 nan 0.000 0.492 188 S N 2.172 117.667 115.700 -0.341 0.000 2.402 188 S HA -0.248 4.224 4.470 0.004 0.000 0.233 188 S C 1.367 175.906 174.600 -0.102 0.000 1.030 188 S CA 1.996 60.099 58.200 -0.163 0.000 1.003 188 S CB -0.832 62.336 63.200 -0.053 0.000 0.813 188 S HN 1.286 nan 8.310 nan 0.000 0.477 189 F N 2.030 121.980 119.950 -0.000 0.000 2.661 189 F HA 0.447 4.977 4.527 0.005 0.000 0.298 189 F C 1.012 176.804 175.800 -0.015 0.000 1.137 189 F CA -0.434 57.564 58.000 -0.003 0.000 1.454 189 F CB -1.227 37.776 39.000 0.004 0.000 1.103 189 F HN 0.140 nan 8.300 nan 0.000 0.577 190 S N 1.453 117.092 115.700 -0.101 0.000 2.515 190 S HA 0.152 4.624 4.470 0.004 0.000 0.285 190 S C 0.520 175.108 174.600 -0.020 0.000 1.265 190 S CA -0.411 57.782 58.200 -0.011 0.000 1.079 190 S CB -0.142 62.949 63.200 -0.180 0.000 0.877 190 S HN 0.395 nan 8.310 nan 0.000 0.493 191 S N 2.851 118.547 115.700 -0.007 0.000 2.584 191 S HA 0.407 4.879 4.470 0.004 0.000 0.270 191 S C 0.147 174.621 174.600 -0.210 0.000 1.346 191 S CA -0.295 57.852 58.200 -0.088 0.000 1.018 191 S CB 0.888 64.036 63.200 -0.087 0.000 0.899 191 S HN 0.896 nan 8.310 nan 0.000 0.542 192 V N -1.482 118.234 119.914 -0.330 0.000 3.141 192 V HA 1.097 5.219 4.120 0.004 0.000 0.312 192 V C 0.040 175.626 176.094 -0.846 0.000 1.157 192 V CA -0.045 61.854 62.300 -0.667 0.000 1.041 192 V CB 1.241 32.517 31.823 -0.912 0.000 1.071 192 V HN 1.328 nan 8.190 nan 0.000 0.441 193 G N -0.362 107.655 108.800 -1.304 0.000 2.339 193 G HA2 0.544 4.506 3.960 0.004 0.000 0.381 193 G HA3 0.544 4.506 3.960 0.004 0.000 0.381 193 G C 0.382 175.022 174.900 -0.432 0.000 1.400 193 G CA -0.129 44.454 45.100 -0.862 0.000 1.002 193 G HN 1.934 nan 8.290 nan 0.000 0.633 194 A N -0.294 122.448 122.820 -0.131 0.000 1.927 194 A HA -0.079 4.243 4.320 0.004 0.000 0.220 194 A C 2.008 179.541 177.584 -0.086 0.000 1.185 194 A CA 2.765 54.779 52.037 -0.039 0.000 0.639 194 A CB -0.572 18.433 19.000 0.008 0.000 0.820 194 A HN 0.910 nan 8.150 nan 0.000 0.451 195 E N -0.863 119.261 120.200 -0.128 0.000 2.268 195 E HA -0.005 4.347 4.350 0.004 0.000 0.195 195 E C 0.527 177.049 176.600 -0.131 0.000 0.995 195 E CA 0.048 56.373 56.400 -0.126 0.000 0.836 195 E CB -0.360 29.243 29.700 -0.162 0.000 0.763 195 E HN 0.502 nan 8.360 nan 0.000 0.491 196 L N 1.207 122.326 121.223 -0.174 0.000 2.559 196 L HA -0.080 4.262 4.340 0.004 0.000 0.274 196 L C 1.086 177.906 176.870 -0.082 0.000 1.205 196 L CA 0.921 55.672 54.840 -0.149 0.000 0.907 196 L CB 0.629 42.562 42.059 -0.211 0.000 1.153 196 L HN 0.006 nan 8.230 nan 0.000 0.490 197 E N 3.412 123.579 120.200 -0.054 0.000 2.152 197 E HA 0.192 4.544 4.350 0.004 0.000 0.195 197 E C -0.336 176.266 176.600 0.004 0.000 0.934 197 E CA 0.704 57.092 56.400 -0.021 0.000 0.869 197 E CB 0.656 30.343 29.700 -0.022 0.000 0.842 197 E HN 0.549 nan 8.360 nan 0.000 0.472 198 V N -1.610 118.307 119.914 0.005 0.000 3.206 198 V HA 0.550 4.672 4.120 0.004 0.000 0.305 198 V C -0.933 175.176 176.094 0.025 0.000 1.257 198 V CA -1.201 61.113 62.300 0.024 0.000 1.057 198 V CB 1.941 33.780 31.823 0.028 0.000 1.075 198 V HN -0.031 nan 8.190 nan 0.000 0.443 199 M N 1.882 121.505 119.600 0.038 0.000 2.508 199 M HA 0.948 5.430 4.480 0.004 0.000 0.327 199 M C -0.103 176.209 176.300 0.020 0.000 1.160 199 M CA -0.312 55.011 55.300 0.038 0.000 0.980 199 M CB 1.575 34.220 32.600 0.076 0.000 1.693 199 M HN 1.340 nan 8.290 nan 0.000 0.452 200 A N 2.594 125.418 122.820 0.007 0.000 2.593 200 A HA 0.891 5.213 4.320 0.004 0.000 0.290 200 A C -2.845 174.678 177.584 -0.102 0.000 1.126 200 A CA -1.500 50.503 52.037 -0.057 0.000 0.695 200 A CB 1.274 20.270 19.000 -0.006 0.000 1.290 200 A HN 0.508 nan 8.150 nan 0.000 0.414 201 P HA 0.231 nan 4.420 nan 0.000 0.262 201 P C 0.648 177.938 177.300 -0.016 0.000 1.199 201 P CA 0.996 63.951 63.100 -0.242 0.000 0.763 201 P CB 0.697 31.963 31.700 -0.723 0.000 0.790 202 G N 2.227 111.112 108.800 0.142 0.000 3.443 202 G HA2 0.445 4.407 3.960 0.004 0.000 0.252 202 G HA3 0.445 4.407 3.960 0.004 0.000 0.252 202 G C -0.050 175.063 174.900 0.355 0.000 1.015 202 G CA 0.129 45.378 45.100 0.249 0.000 0.891 202 G HN 0.655 nan 8.290 nan 0.000 0.510 203 A N -0.219 122.800 122.820 0.331 0.000 2.343 203 A HA 0.681 5.003 4.320 0.004 0.000 0.316 203 A C 0.969 178.764 177.584 0.352 0.000 1.104 203 A CA 0.103 52.341 52.037 0.336 0.000 0.768 203 A CB 0.825 19.970 19.000 0.242 0.000 1.213 203 A HN 1.650 nan 8.150 nan 0.000 0.456 204 G N 1.108 110.075 108.800 0.279 0.000 2.314 204 G HA2 -0.072 3.890 3.960 0.004 0.000 0.292 204 G HA3 -0.072 3.890 3.960 0.004 0.000 0.292 204 G C -0.011 175.124 174.900 0.390 0.000 1.059 204 G CA 0.241 45.511 45.100 0.283 0.000 0.982 204 G HN 1.445 nan 8.290 nan 0.000 0.505 205 V N 1.058 121.164 119.914 0.321 0.000 2.389 205 V HA 0.341 4.463 4.120 0.004 0.000 0.264 205 V C 0.434 176.740 176.094 0.353 0.000 1.049 205 V CA -0.935 61.536 62.300 0.286 0.000 0.932 205 V CB 0.770 32.758 31.823 0.274 0.000 1.011 205 V HN 0.371 nan 8.190 nan 0.000 0.475 206 Y N 4.642 125.020 120.300 0.131 0.000 2.359 206 Y HA 0.559 5.111 4.550 0.003 0.000 0.334 206 Y C 0.457 176.329 175.900 -0.047 0.000 1.058 206 Y CA 0.472 58.629 58.100 0.095 0.000 1.244 206 Y CB 1.187 39.687 38.460 0.067 0.000 1.187 206 Y HN 0.702 nan 8.280 nan 0.000 0.510 207 S N 2.669 118.067 115.700 -0.504 0.000 2.643 207 S HA 0.427 4.899 4.470 0.004 0.000 0.270 207 S C -1.051 173.276 174.600 -0.455 0.000 1.166 207 S CA -0.427 57.384 58.200 -0.648 0.000 0.815 207 S CB 0.520 63.081 63.200 -1.065 0.000 1.139 207 S HN 0.866 nan 8.310 nan 0.000 0.472 208 T N 1.144 115.523 114.554 -0.292 0.000 2.946 208 T HA 0.343 4.695 4.350 0.004 0.000 0.312 208 T C -0.829 173.796 174.700 -0.124 0.000 1.066 208 T CA 0.343 62.266 62.100 -0.295 0.000 1.138 208 T CB 0.021 68.526 68.868 -0.605 0.000 1.014 208 T HN 0.524 nan 8.240 nan 0.000 0.544 209 Y N 2.461 122.595 120.300 -0.276 0.000 2.470 209 Y HA 0.445 4.996 4.550 0.002 0.000 0.341 209 Y C -2.647 173.221 175.900 -0.053 0.000 1.021 209 Y CA -2.693 55.353 58.100 -0.091 0.000 1.025 209 Y CB 2.084 40.539 38.460 -0.009 0.000 1.266 209 Y HN 0.544 nan 8.280 nan 0.000 0.448 210 P HA -0.055 nan 4.420 nan 0.000 0.262 210 P C -0.476 176.742 177.300 -0.137 0.000 1.151 210 P CA 2.001 64.942 63.100 -0.265 0.000 0.757 210 P CB 0.187 31.641 31.700 -0.410 0.000 0.754 211 T N 2.287 116.790 114.554 -0.086 0.000 4.081 211 T HA -0.146 4.206 4.350 0.004 0.000 0.364 211 T C 0.211 174.832 174.700 -0.133 0.000 0.757 211 T CA 0.174 62.220 62.100 -0.091 0.000 2.003 211 T CB -2.530 66.295 68.868 -0.072 0.000 1.820 211 T HN 0.764 nan 8.240 nan 0.000 0.875 212 N N -1.555 117.007 118.700 -0.229 0.000 2.721 212 N HA -0.181 4.561 4.740 0.004 0.000 0.249 212 N C 0.216 175.452 175.510 -0.456 0.000 1.072 212 N CA 1.833 54.537 53.050 -0.576 0.000 0.710 212 N CB -1.177 37.069 38.487 -0.402 0.000 0.993 212 N HN 0.879 nan 8.380 nan 0.000 0.547 213 T N -1.820 112.545 114.554 -0.316 0.000 2.598 213 T HA 0.757 5.109 4.350 0.004 0.000 0.254 213 T C -1.439 172.764 174.700 -0.827 0.000 0.889 213 T CA -0.329 61.540 62.100 -0.384 0.000 1.091 213 T CB 0.986 69.835 68.868 -0.030 0.000 1.437 213 T HN 0.096 nan 8.240 nan 0.000 0.542 214 Y N -0.927 119.457 120.300 0.141 0.000 2.625 214 Y HA 0.768 5.321 4.550 0.004 0.000 0.338 214 Y C 0.007 175.917 175.900 0.017 0.000 1.123 214 Y CA -0.849 57.228 58.100 -0.039 0.000 1.046 214 Y CB 1.947 40.180 38.460 -0.379 0.000 1.299 214 Y HN 0.921 nan 8.280 nan 0.000 0.464 215 A N -0.208 122.652 122.820 0.067 0.000 2.581 215 A HA 0.858 5.180 4.320 0.004 0.000 0.290 215 A C -1.557 176.150 177.584 0.205 0.000 1.119 215 A CA -0.864 51.185 52.037 0.021 0.000 0.670 215 A CB 1.405 20.085 19.000 -0.534 0.000 1.280 215 A HN 0.545 nan 8.150 nan 0.000 0.425 216 T N 1.553 116.195 114.554 0.147 0.000 2.864 216 T HA 0.587 4.940 4.350 0.004 0.000 0.299 216 T C -0.536 174.174 174.700 0.016 0.000 1.011 216 T CA -0.076 62.153 62.100 0.215 0.000 0.975 216 T CB 0.112 69.118 68.868 0.229 0.000 0.962 216 T HN 0.474 nan 8.240 nan 0.000 0.448 217 L N 3.079 124.255 121.223 -0.080 0.000 2.304 217 L HA 0.686 5.028 4.340 0.004 0.000 0.268 217 L C 0.044 176.876 176.870 -0.064 0.000 1.010 217 L CA -1.260 53.450 54.840 -0.216 0.000 0.813 217 L CB 1.343 43.063 42.059 -0.565 0.000 1.315 217 L HN 0.471 nan 8.230 nan 0.000 0.445 218 N N 0.304 118.954 118.700 -0.083 0.000 2.238 218 N HA 0.771 5.513 4.740 0.004 0.000 0.302 218 N C -0.521 174.880 175.510 -0.182 0.000 1.072 218 N CA -0.286 52.752 53.050 -0.020 0.000 0.792 218 N CB 2.535 41.022 38.487 0.000 0.000 1.425 218 N HN 0.835 nan 8.380 nan 0.000 0.478 219 G N -0.788 107.953 108.800 -0.099 0.000 2.359 219 G HA2 -0.073 3.889 3.960 0.004 0.000 0.314 219 G HA3 -0.073 3.889 3.960 0.004 0.000 0.314 219 G C 0.311 175.312 174.900 0.168 0.000 1.364 219 G CA -0.108 44.860 45.100 -0.220 0.000 0.978 219 G HN 0.421 nan 8.290 nan 0.000 0.615 220 T N -1.699 112.962 114.554 0.178 0.000 3.113 220 T HA 0.111 4.463 4.350 0.004 0.000 0.263 220 T C 2.237 177.016 174.700 0.131 0.000 1.143 220 T CA 1.919 64.133 62.100 0.190 0.000 1.090 220 T CB 0.142 69.098 68.868 0.147 0.000 0.922 220 T HN 0.510 nan 8.240 nan 0.000 0.521 221 S N 1.323 117.085 115.700 0.104 0.000 2.368 221 S HA 0.011 4.483 4.470 0.004 0.000 0.225 221 S C 1.780 176.420 174.600 0.068 0.000 1.030 221 S CA 1.159 59.424 58.200 0.109 0.000 0.999 221 S CB -0.358 62.925 63.200 0.137 0.000 0.844 221 S HN 0.369 nan 8.310 nan 0.000 0.459 222 M N 0.803 120.451 119.600 0.080 0.000 2.419 222 M HA 0.201 4.683 4.480 0.004 0.000 0.264 222 M C 1.981 178.422 176.300 0.234 0.000 1.082 222 M CA 0.715 56.095 55.300 0.133 0.000 1.119 222 M CB -0.659 32.042 32.600 0.168 0.000 1.398 222 M HN 0.304 nan 8.290 nan 0.000 0.453 223 A N -1.542 121.414 122.820 0.226 0.000 1.935 223 A HA -0.020 4.303 4.320 0.004 0.000 0.214 223 A C 2.339 180.049 177.584 0.210 0.000 1.178 223 A CA 1.464 53.652 52.037 0.253 0.000 0.640 223 A CB -0.881 18.212 19.000 0.156 0.000 0.825 223 A HN 0.384 nan 8.150 nan 0.000 0.447 224 S N 0.286 116.071 115.700 0.141 0.000 2.359 224 S HA -0.117 4.355 4.470 0.004 0.000 0.222 224 S C -0.025 174.632 174.600 0.095 0.000 1.038 224 S CA 1.845 60.107 58.200 0.104 0.000 1.051 224 S CB -0.843 62.409 63.200 0.088 0.000 0.944 224 S HN 0.493 nan 8.310 nan 0.000 0.433 225 P HA -0.146 nan 4.420 nan 0.000 0.217 225 P C 0.629 177.925 177.300 -0.007 0.000 1.148 225 P CA 1.615 64.719 63.100 0.006 0.000 0.828 225 P CB -0.348 31.320 31.700 -0.054 0.000 0.783 226 H N -0.576 118.506 119.070 0.020 0.000 2.352 226 H HA -0.086 4.472 4.556 0.003 0.000 0.299 226 H C 2.076 177.417 175.328 0.022 0.000 1.097 226 H CA 1.493 57.547 56.048 0.010 0.000 1.311 226 H CB -0.762 29.000 29.762 -0.000 0.000 1.377 226 H HN -0.088 nan 8.280 nan 0.000 0.504 227 V N 0.427 120.437 119.914 0.160 0.000 2.307 227 V HA -0.237 3.886 4.120 0.004 0.000 0.245 227 V C 2.570 178.711 176.094 0.077 0.000 1.045 227 V CA 1.603 63.963 62.300 0.101 0.000 1.024 227 V CB -0.964 30.908 31.823 0.081 0.000 0.651 227 V HN 0.579 nan 8.190 nan 0.000 0.449 228 A N 0.537 123.399 122.820 0.069 0.000 1.978 228 A HA -0.101 4.221 4.320 0.004 0.000 0.220 228 A C 2.367 179.985 177.584 0.057 0.000 1.170 228 A CA 1.957 54.030 52.037 0.060 0.000 0.636 228 A CB -1.102 17.933 19.000 0.057 0.000 0.810 228 A HN 0.543 nan 8.150 nan 0.000 0.448 229 G N -0.661 108.169 108.800 0.051 0.000 2.402 229 G HA2 0.066 4.028 3.960 0.004 0.000 0.216 229 G HA3 0.066 4.028 3.960 0.004 0.000 0.216 229 G C 1.721 176.657 174.900 0.060 0.000 1.162 229 G CA 1.199 46.326 45.100 0.045 0.000 0.777 229 G HN 0.771 nan 8.290 nan 0.000 0.539 230 A N 1.154 124.015 122.820 0.069 0.000 1.972 230 A HA 0.284 4.607 4.320 0.004 0.000 0.219 230 A C 2.771 180.391 177.584 0.060 0.000 1.169 230 A CA 2.103 54.181 52.037 0.068 0.000 0.635 230 A CB -0.653 18.390 19.000 0.071 0.000 0.810 230 A HN 0.722 nan 8.150 nan 0.000 0.446 231 A N -0.073 122.782 122.820 0.059 0.000 1.902 231 A HA 0.159 4.481 4.320 0.004 0.000 0.217 231 A C 2.495 180.113 177.584 0.055 0.000 1.181 231 A CA 2.040 54.110 52.037 0.055 0.000 0.623 231 A CB -0.964 18.071 19.000 0.058 0.000 0.818 231 A HN 1.004 nan 8.150 nan 0.000 0.443 232 A N -0.074 122.782 122.820 0.060 0.000 1.877 232 A HA -0.038 4.284 4.320 0.004 0.000 0.216 232 A C 2.177 179.803 177.584 0.070 0.000 1.186 232 A CA 1.491 53.566 52.037 0.064 0.000 0.620 232 A CB -0.687 18.354 19.000 0.067 0.000 0.822 232 A HN 0.471 nan 8.150 nan 0.000 0.443 233 L N -0.479 120.788 121.223 0.075 0.000 2.012 233 L HA -0.226 4.116 4.340 0.004 0.000 0.210 233 L C 2.538 179.444 176.870 0.060 0.000 1.073 233 L CA 1.572 56.465 54.840 0.090 0.000 0.748 233 L CB -0.689 41.426 42.059 0.093 0.000 0.891 233 L HN 0.375 nan 8.230 nan 0.000 0.431 234 I N -0.303 120.296 120.570 0.049 0.000 2.208 234 I HA -0.333 3.839 4.170 0.004 0.000 0.245 234 I C 2.483 178.630 176.117 0.050 0.000 1.097 234 I CA 1.460 62.786 61.300 0.044 0.000 1.363 234 I CB -0.265 37.758 38.000 0.037 0.000 1.051 234 I HN 0.251 nan 8.210 nan 0.000 0.413 235 L N 0.340 121.592 121.223 0.048 0.000 2.141 235 L HA -0.161 4.182 4.340 0.004 0.000 0.209 235 L C 2.749 179.642 176.870 0.039 0.000 1.094 235 L CA 1.496 56.364 54.840 0.047 0.000 0.763 235 L CB -0.472 41.614 42.059 0.044 0.000 0.908 235 L HN 0.377 nan 8.230 nan 0.000 0.437 236 S N -0.808 114.925 115.700 0.055 0.000 2.474 236 S HA -0.210 4.263 4.470 0.004 0.000 0.235 236 S C 1.894 176.533 174.600 0.065 0.000 0.997 236 S CA 0.973 59.232 58.200 0.100 0.000 0.949 236 S CB -0.108 63.194 63.200 0.169 0.000 0.766 236 S HN 0.390 nan 8.310 nan 0.000 0.517 237 K N 0.599 120.880 120.400 -0.199 0.000 2.168 237 K HA 0.059 4.381 4.320 0.004 0.000 0.201 237 K C 0.161 176.371 176.600 -0.651 0.000 1.049 237 K CA 0.534 56.339 56.287 -0.804 0.000 0.974 237 K CB 0.148 31.928 32.500 -1.199 0.000 0.792 237 K HN 0.471 nan 8.250 nan 0.000 0.463 238 H N 0.501 119.462 119.070 -0.181 0.000 2.418 238 H HA 0.177 4.735 4.556 0.004 0.000 0.238 238 H C -2.277 173.020 175.328 -0.052 0.000 1.403 238 H CA -1.830 54.156 56.048 -0.103 0.000 1.419 238 H CB 1.554 31.256 29.762 -0.099 0.000 1.463 238 H HN 0.128 nan 8.280 nan 0.000 0.515 239 P HA -0.224 nan 4.420 nan 0.000 0.218 239 P C 1.013 178.331 177.300 0.030 0.000 1.154 239 P CA 1.548 64.667 63.100 0.032 0.000 0.872 239 P CB 0.287 32.001 31.700 0.024 0.000 0.790 240 N N -1.403 117.317 118.700 0.033 0.000 2.276 240 N HA 0.047 4.790 4.740 0.004 0.000 0.212 240 N C 0.065 175.581 175.510 0.010 0.000 1.127 240 N CA 0.006 53.067 53.050 0.018 0.000 0.834 240 N CB -0.972 37.523 38.487 0.013 0.000 1.014 240 N HN 0.150 nan 8.380 nan 0.000 0.491 241 L N 0.829 122.063 121.223 0.017 0.000 2.452 241 L HA 0.178 4.520 4.340 0.004 0.000 0.267 241 L C 1.012 177.870 176.870 -0.020 0.000 1.188 241 L CA -0.630 54.205 54.840 -0.008 0.000 0.821 241 L CB 0.536 42.586 42.059 -0.016 0.000 1.102 241 L HN 0.204 nan 8.230 nan 0.000 0.470 242 S N 1.250 116.928 115.700 -0.037 0.000 2.603 242 S HA 0.330 4.802 4.470 0.004 0.000 0.268 242 S C 1.068 175.637 174.600 -0.051 0.000 1.317 242 S CA -0.226 57.938 58.200 -0.058 0.000 1.012 242 S CB 1.594 64.746 63.200 -0.080 0.000 0.926 242 S HN 0.704 nan 8.310 nan 0.000 0.539 243 A N 1.916 124.688 122.820 -0.080 0.000 1.917 243 A HA -0.102 4.220 4.320 0.004 0.000 0.219 243 A C 2.511 180.112 177.584 0.028 0.000 1.182 243 A CA 2.311 54.331 52.037 -0.029 0.000 0.633 243 A CB -1.704 17.245 19.000 -0.085 0.000 0.819 243 A HN 1.137 nan 8.150 nan 0.000 0.448 244 S N -0.737 114.921 115.700 -0.070 0.000 2.359 244 S HA -0.283 4.189 4.470 0.004 0.000 0.224 244 S C 2.150 176.780 174.600 0.049 0.000 1.035 244 S CA 1.877 60.101 58.200 0.040 0.000 1.018 244 S CB -0.466 62.710 63.200 -0.041 0.000 0.876 244 S HN 0.686 nan 8.310 nan 0.000 0.448 245 Q N -0.081 119.718 119.800 -0.000 0.000 2.096 245 Q HA -0.075 4.267 4.340 0.004 0.000 0.204 245 Q C 2.357 178.354 176.000 -0.005 0.000 0.982 245 Q CA 1.795 57.591 55.803 -0.011 0.000 0.850 245 Q CB -0.341 28.375 28.738 -0.037 0.000 0.901 245 Q HN 0.489 nan 8.270 nan 0.000 0.422 246 V N 0.834 120.752 119.914 0.007 0.000 2.343 246 V HA -0.274 3.848 4.120 0.004 0.000 0.247 246 V C 2.343 178.459 176.094 0.038 0.000 1.051 246 V CA 1.956 64.265 62.300 0.016 0.000 1.036 246 V CB -0.585 31.256 31.823 0.030 0.000 0.654 246 V HN 0.329 nan 8.190 nan 0.000 0.451 247 R N 0.423 120.966 120.500 0.071 0.000 2.073 247 R HA -0.186 4.156 4.340 0.004 0.000 0.234 247 R C 2.200 178.533 176.300 0.054 0.000 1.134 247 R CA 2.068 58.216 56.100 0.081 0.000 0.952 247 R CB -0.300 30.084 30.300 0.140 0.000 0.850 247 R HN 0.519 nan 8.270 nan 0.000 0.433 248 N N 0.630 119.361 118.700 0.052 0.000 2.166 248 N HA -0.138 4.604 4.740 0.004 0.000 0.186 248 N C 1.723 177.243 175.510 0.017 0.000 1.019 248 N CA 1.198 54.269 53.050 0.034 0.000 0.856 248 N CB -0.245 38.261 38.487 0.030 0.000 0.993 248 N HN 0.307 nan 8.380 nan 0.000 0.426 249 R N 0.295 120.797 120.500 0.004 0.000 2.115 249 R HA 0.096 4.439 4.340 0.004 0.000 0.226 249 R C 2.110 178.413 176.300 0.005 0.000 1.100 249 R CA 0.494 56.589 56.100 -0.010 0.000 0.980 249 R CB -0.174 30.102 30.300 -0.040 0.000 0.875 249 R HN 0.212 nan 8.270 nan 0.000 0.445 250 L N 0.231 121.464 121.223 0.017 0.000 2.072 250 L HA -0.130 4.213 4.340 0.004 0.000 0.205 250 L C 2.544 179.431 176.870 0.028 0.000 1.079 250 L CA 1.458 56.313 54.840 0.025 0.000 0.752 250 L CB -0.348 41.731 42.059 0.033 0.000 0.906 250 L HN 0.244 nan 8.230 nan 0.000 0.436 251 S N -2.413 113.304 115.700 0.030 0.000 2.436 251 S HA -0.119 4.354 4.470 0.004 0.000 0.228 251 S C 2.061 176.682 174.600 0.035 0.000 1.014 251 S CA 0.988 59.208 58.200 0.033 0.000 0.950 251 S CB -0.107 63.112 63.200 0.032 0.000 0.784 251 S HN 0.248 nan 8.310 nan 0.000 0.504 252 S N 1.690 117.407 115.700 0.027 0.000 2.453 252 S HA -0.012 4.460 4.470 0.004 0.000 0.231 252 S C 1.687 176.301 174.600 0.023 0.000 1.005 252 S CA 1.348 59.562 58.200 0.023 0.000 0.949 252 S CB -0.495 62.712 63.200 0.012 0.000 0.774 252 S HN 0.880 nan 8.310 nan 0.000 0.510 253 T N -1.157 113.411 114.554 0.023 0.000 3.132 253 T HA 0.630 4.982 4.350 0.004 0.000 0.274 253 T C 0.293 175.012 174.700 0.032 0.000 1.011 253 T CA 0.153 62.267 62.100 0.023 0.000 0.899 253 T CB 0.337 69.214 68.868 0.015 0.000 1.089 253 T HN 0.278 nan 8.240 nan 0.000 0.543 254 A N 2.614 125.457 122.820 0.039 0.000 2.462 254 A HA 0.512 4.834 4.320 0.004 0.000 0.243 254 A C 0.869 178.485 177.584 0.053 0.000 1.076 254 A CA -0.259 51.803 52.037 0.042 0.000 0.773 254 A CB -0.185 18.841 19.000 0.044 0.000 1.010 254 A HN 0.630 nan 8.150 nan 0.000 0.493 255 T N 0.994 115.572 114.554 0.040 0.000 2.761 255 T HA 0.342 4.694 4.350 0.004 0.000 0.296 255 T C -0.151 174.577 174.700 0.047 0.000 0.934 255 T CA -0.279 61.850 62.100 0.048 0.000 1.091 255 T CB -0.013 68.869 68.868 0.023 0.000 0.896 255 T HN 0.484 nan 8.240 nan 0.000 0.515 256 Y N 3.401 123.678 120.300 -0.039 0.000 2.811 256 Y HA 0.157 4.710 4.550 0.004 0.000 0.334 256 Y C 0.483 176.299 175.900 -0.140 0.000 1.247 256 Y CA -0.210 57.854 58.100 -0.060 0.000 1.526 256 Y CB 0.280 38.714 38.460 -0.043 0.000 1.284 256 Y HN 0.736 nan 8.280 nan 0.000 0.586 257 L N 4.835 125.492 121.223 -0.943 0.000 3.327 257 L HA 0.420 4.762 4.340 0.004 0.000 0.299 257 L C 0.641 176.632 176.870 -1.465 0.000 1.201 257 L CA 0.422 54.643 54.840 -1.032 0.000 1.059 257 L CB 0.474 41.945 42.059 -0.980 0.000 1.488 257 L HN 0.948 nan 8.230 nan 0.000 0.609 258 G N -0.294 107.576 108.800 -1.551 0.000 2.362 258 G HA2 -0.034 3.928 3.960 0.004 0.000 0.288 258 G HA3 -0.034 3.928 3.960 0.004 0.000 0.288 258 G C -1.038 173.822 174.900 -0.067 0.000 1.305 258 G CA -0.196 44.523 45.100 -0.634 0.000 0.910 258 G HN -0.175 nan 8.290 nan 0.000 0.518 259 S N -0.392 115.501 115.700 0.321 0.000 2.573 259 S HA 0.267 4.739 4.470 0.004 0.000 0.297 259 S C 2.060 176.877 174.600 0.362 0.000 1.280 259 S CA 1.074 59.499 58.200 0.375 0.000 1.061 259 S CB 0.410 63.881 63.200 0.452 0.000 0.812 259 S HN 2.099 nan 8.310 nan 0.000 0.500 260 S N 4.763 120.625 115.700 0.269 0.000 2.469 260 S HA -0.129 4.343 4.470 0.004 0.000 0.238 260 S C 1.420 176.089 174.600 0.115 0.000 0.998 260 S CA 0.885 59.196 58.200 0.185 0.000 0.957 260 S CB -0.579 62.711 63.200 0.149 0.000 0.764 260 S HN 0.797 nan 8.310 nan 0.000 0.514 261 F N 1.346 121.283 119.950 -0.021 0.000 2.293 261 F HA 0.097 4.626 4.527 0.004 0.000 0.300 261 F C 1.304 176.849 175.800 -0.425 0.000 1.086 261 F CA 0.787 58.638 58.000 -0.249 0.000 1.375 261 F CB -0.025 38.747 39.000 -0.379 0.000 1.045 261 F HN 0.200 nan 8.300 nan 0.000 0.516 262 Y N -3.716 116.502 120.300 -0.137 0.000 2.426 262 Y HA 0.157 4.709 4.550 0.003 0.000 0.249 262 Y C 0.460 175.949 175.900 -0.685 0.000 1.103 262 Y CA -0.033 57.787 58.100 -0.467 0.000 1.256 262 Y CB 0.055 38.171 38.460 -0.572 0.000 1.208 262 Y HN -0.031 nan 8.280 nan 0.000 0.519 263 Y N -1.063 119.264 120.300 0.046 0.000 2.540 263 Y HA 0.447 4.999 4.550 0.004 0.000 0.257 263 Y C 1.605 177.479 175.900 -0.043 0.000 1.090 263 Y CA -0.290 57.793 58.100 -0.029 0.000 1.242 263 Y CB 0.525 38.930 38.460 -0.092 0.000 1.325 263 Y HN 0.074 nan 8.280 nan 0.000 0.544 264 G N 1.264 110.112 108.800 0.080 0.000 2.582 264 G HA2 -0.440 3.522 3.960 0.004 0.000 0.288 264 G HA3 -0.440 3.522 3.960 0.004 0.000 0.288 264 G C 0.913 175.869 174.900 0.094 0.000 1.247 264 G CA 0.768 45.898 45.100 0.051 0.000 0.972 264 G HN 0.228 nan 8.290 nan 0.000 0.557 265 K N 1.410 121.856 120.400 0.077 0.000 2.432 265 K HA 0.439 4.761 4.320 0.004 0.000 0.196 265 K C 1.374 178.020 176.600 0.077 0.000 1.038 265 K CA 2.129 58.472 56.287 0.094 0.000 0.986 265 K CB -0.351 32.193 32.500 0.074 0.000 0.782 265 K HN 2.015 nan 8.250 nan 0.000 0.485 266 G N -0.653 108.182 108.800 0.058 0.000 2.318 266 G HA2 -0.144 3.818 3.960 0.004 0.000 0.367 266 G HA3 -0.144 3.818 3.960 0.004 0.000 0.367 266 G C -1.676 173.242 174.900 0.029 0.000 1.260 266 G CA -0.650 44.461 45.100 0.017 0.000 1.055 266 G HN 0.054 nan 8.290 nan 0.000 0.484 267 L N 1.755 122.981 121.223 0.004 0.000 2.360 267 L HA 0.561 4.903 4.340 0.004 0.000 0.276 267 L C 1.345 178.223 176.870 0.014 0.000 1.121 267 L CA -0.787 54.058 54.840 0.009 0.000 0.845 267 L CB 0.298 42.354 42.059 -0.005 0.000 1.143 267 L HN 0.667 nan 8.230 nan 0.000 0.452 268 I N 2.380 122.960 120.570 0.017 0.000 2.754 268 I HA 0.142 4.314 4.170 0.004 0.000 0.285 268 I C -0.043 176.088 176.117 0.024 0.000 1.166 268 I CA -0.023 61.292 61.300 0.025 0.000 1.417 268 I CB 0.456 38.477 38.000 0.034 0.000 1.382 268 I HN 0.594 nan 8.210 nan 0.000 0.588 269 N N 5.327 124.044 118.700 0.029 0.000 2.716 269 N HA 0.108 4.850 4.740 0.004 0.000 0.253 269 N C 0.147 175.678 175.510 0.035 0.000 1.170 269 N CA -0.465 52.604 53.050 0.031 0.000 0.807 269 N CB 1.677 40.180 38.487 0.028 0.000 1.183 269 N HN 0.709 nan 8.380 nan 0.000 0.524 270 V N 2.696 122.635 119.914 0.042 0.000 2.720 270 V HA -0.145 3.978 4.120 0.004 0.000 0.256 270 V C 1.983 178.104 176.094 0.045 0.000 1.082 270 V CA 2.330 64.657 62.300 0.046 0.000 1.101 270 V CB -0.216 31.642 31.823 0.058 0.000 0.693 270 V HN 0.722 nan 8.190 nan 0.000 0.479 271 E N -0.066 120.162 120.200 0.047 0.000 2.047 271 E HA -0.170 4.182 4.350 0.004 0.000 0.191 271 E C 2.188 178.811 176.600 0.038 0.000 0.987 271 E CA 1.406 57.835 56.400 0.049 0.000 0.799 271 E CB -0.361 29.367 29.700 0.048 0.000 0.752 271 E HN 0.670 nan 8.360 nan 0.000 0.449 272 A N 1.149 123.988 122.820 0.031 0.000 1.898 272 A HA -0.043 4.279 4.320 0.004 0.000 0.216 272 A C 2.403 179.995 177.584 0.014 0.000 1.181 272 A CA 1.683 53.733 52.037 0.022 0.000 0.620 272 A CB -0.783 18.230 19.000 0.021 0.000 0.819 272 A HN 0.421 nan 8.150 nan 0.000 0.442 273 A N -0.171 122.658 122.820 0.015 0.000 1.902 273 A HA 0.164 4.486 4.320 0.004 0.000 0.217 273 A C 2.347 179.924 177.584 -0.011 0.000 1.181 273 A CA 1.978 54.016 52.037 0.003 0.000 0.623 273 A CB -0.825 18.184 19.000 0.015 0.000 0.818 273 A HN 1.100 nan 8.150 nan 0.000 0.443 274 A N -1.210 121.617 122.820 0.012 0.000 2.208 274 A HA 0.138 4.460 4.320 0.004 0.000 0.209 274 A C 1.253 178.873 177.584 0.061 0.000 1.161 274 A CA 0.057 52.111 52.037 0.029 0.000 0.782 274 A CB -0.248 18.767 19.000 0.027 0.000 0.816 274 A HN 0.530 nan 8.150 nan 0.000 0.477 275 Q N 0.000 119.819 119.800 0.031 0.000 2.315 275 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 275 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 275 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481