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 1be8_1_A 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 Q N 1.115 120.898 119.800 -0.028 0.000 2.271 2 Q HA 0.613 4.961 4.340 0.013 0.000 0.258 2 Q C -0.722 175.262 176.000 -0.028 0.000 0.936 2 Q CA -0.249 55.528 55.803 -0.043 0.000 0.909 2 Q CB 1.264 29.985 28.738 -0.028 0.000 1.253 2 Q HN 0.745 nan 8.270 nan 0.000 0.440 3 T N 2.352 116.888 114.554 -0.031 0.000 2.875 3 T HA 0.359 4.717 4.350 0.013 0.000 0.284 3 T C -0.651 174.069 174.700 0.032 0.000 0.995 3 T CA -0.454 61.658 62.100 0.019 0.000 1.060 3 T CB 1.173 70.096 68.868 0.091 0.000 0.967 3 T HN 0.391 nan 8.240 nan 0.000 0.476 4 V N 5.892 125.833 119.914 0.045 0.000 2.293 4 V HA 0.284 4.412 4.120 0.013 0.000 0.275 4 V C -2.111 174.028 176.094 0.074 0.000 1.021 4 V CA -1.882 60.445 62.300 0.045 0.000 0.815 4 V CB 0.659 32.503 31.823 0.036 0.000 1.025 4 V HN 0.748 nan 8.190 nan 0.000 0.448 5 P HA -0.009 nan 4.420 nan 0.000 0.265 5 P C 0.675 177.992 177.300 0.029 0.000 1.193 5 P CA -0.061 63.091 63.100 0.086 0.000 0.765 5 P CB 0.253 31.983 31.700 0.050 0.000 0.823 6 Y N 1.787 122.141 120.300 0.089 0.000 2.283 6 Y HA -0.193 4.362 4.550 0.008 0.000 0.285 6 Y C 2.036 177.973 175.900 0.062 0.000 1.176 6 Y CA 1.692 59.828 58.100 0.060 0.000 1.229 6 Y CB -1.610 36.876 38.460 0.043 0.000 0.975 6 Y HN 0.378 nan 8.280 nan 0.000 0.537 7 G N 0.785 109.165 108.800 -0.700 0.000 2.448 7 G HA2 -0.205 3.763 3.960 0.013 0.000 0.219 7 G HA3 -0.205 3.763 3.960 0.013 0.000 0.219 7 G C 1.389 176.242 174.900 -0.078 0.000 1.127 7 G CA 1.189 46.002 45.100 -0.479 0.000 0.766 7 G HN 0.419 nan 8.290 nan 0.000 0.552 8 I N 1.831 122.403 120.570 0.003 0.000 2.133 8 I HA -0.005 4.173 4.170 0.013 0.000 0.238 8 I C -0.133 176.013 176.117 0.048 0.000 1.074 8 I CA 0.696 62.025 61.300 0.049 0.000 1.342 8 I CB -0.999 37.023 38.000 0.037 0.000 1.053 8 I HN 0.091 nan 8.210 nan 0.000 0.404 9 P HA -0.087 nan 4.420 nan 0.000 0.220 9 P C 2.034 179.371 177.300 0.062 0.000 1.152 9 P CA 0.771 63.906 63.100 0.059 0.000 0.812 9 P CB 0.021 31.760 31.700 0.065 0.000 0.792 10 L N 0.715 121.986 121.223 0.079 0.000 2.043 10 L HA -0.134 4.214 4.340 0.013 0.000 0.212 10 L C 1.875 178.772 176.870 0.045 0.000 1.075 10 L CA 1.855 56.745 54.840 0.083 0.000 0.752 10 L CB -1.279 40.869 42.059 0.148 0.000 0.891 10 L HN -0.035 nan 8.230 nan 0.000 0.432 11 I N -4.683 115.903 120.570 0.027 0.000 3.793 11 I HA 0.141 4.319 4.170 0.013 0.000 0.315 11 I C 0.778 176.920 176.117 0.042 0.000 1.275 11 I CA -0.039 61.278 61.300 0.028 0.000 1.214 11 I CB -0.334 37.682 38.000 0.028 0.000 1.018 11 I HN 0.101 nan 8.210 nan 0.000 0.439 12 K N 0.799 121.226 120.400 0.045 0.000 3.129 12 K HA -0.207 4.121 4.320 0.013 0.000 0.273 12 K C 1.031 177.660 176.600 0.049 0.000 1.123 12 K CA 0.674 56.988 56.287 0.045 0.000 0.800 12 K CB -1.707 30.818 32.500 0.041 0.000 1.238 12 K HN 0.659 nan 8.250 nan 0.000 0.492 13 A N 0.553 123.405 122.820 0.054 0.000 2.016 13 A HA -0.148 4.180 4.320 0.013 0.000 0.217 13 A C 1.782 179.398 177.584 0.053 0.000 1.162 13 A CA 1.454 53.525 52.037 0.057 0.000 0.662 13 A CB -0.185 18.853 19.000 0.062 0.000 0.812 13 A HN 0.554 nan 8.150 nan 0.000 0.450 14 D N 0.599 121.027 120.400 0.047 0.000 2.144 14 D HA -0.186 4.462 4.640 0.013 0.000 0.200 14 D C 1.531 177.857 176.300 0.044 0.000 0.978 14 D CA 1.351 55.375 54.000 0.041 0.000 0.833 14 D CB -0.487 40.335 40.800 0.037 0.000 0.961 14 D HN 0.441 nan 8.370 nan 0.000 0.470 15 K N 0.421 120.849 120.400 0.048 0.000 2.097 15 K HA -0.020 4.308 4.320 0.013 0.000 0.205 15 K C 2.363 179.006 176.600 0.072 0.000 1.050 15 K CA 0.761 57.080 56.287 0.052 0.000 0.938 15 K CB -0.025 32.504 32.500 0.049 0.000 0.718 15 K HN 0.091 nan 8.250 nan 0.000 0.442 16 V N 1.885 121.848 119.914 0.083 0.000 2.379 16 V HA -0.222 3.906 4.120 0.013 0.000 0.245 16 V C 2.297 178.482 176.094 0.151 0.000 1.044 16 V CA 1.569 63.947 62.300 0.129 0.000 1.036 16 V CB -0.462 31.424 31.823 0.105 0.000 0.664 16 V HN 0.329 nan 8.190 nan 0.000 0.453 17 Q N 0.012 119.866 119.800 0.090 0.000 2.050 17 Q HA -0.190 4.158 4.340 0.013 0.000 0.202 17 Q C 2.427 178.436 176.000 0.016 0.000 0.980 17 Q CA 1.793 57.628 55.803 0.054 0.000 0.840 17 Q CB -0.451 28.307 28.738 0.034 0.000 0.898 17 Q HN 0.657 nan 8.270 nan 0.000 0.424 18 A N 0.951 123.786 122.820 0.024 0.000 2.024 18 A HA -0.245 4.083 4.320 0.013 0.000 0.220 18 A C 1.813 179.390 177.584 -0.012 0.000 1.164 18 A CA 1.409 53.449 52.037 0.005 0.000 0.643 18 A CB -0.376 18.635 19.000 0.019 0.000 0.806 18 A HN 0.380 nan 8.150 nan 0.000 0.451 19 Q N -2.121 117.691 119.800 0.021 0.000 2.435 19 Q HA 0.200 4.548 4.340 0.013 0.000 0.207 19 Q C 1.290 177.121 176.000 -0.281 0.000 0.956 19 Q CA 0.525 56.331 55.803 0.004 0.000 0.917 19 Q CB 0.050 28.940 28.738 0.254 0.000 0.997 19 Q HN 0.900 nan 8.270 nan 0.000 0.497 20 G N 0.085 108.716 108.800 -0.282 0.000 2.184 20 G HA2 -0.215 3.753 3.960 0.013 0.000 0.206 20 G HA3 -0.215 3.753 3.960 0.013 0.000 0.206 20 G C -0.280 174.305 174.900 -0.526 0.000 0.995 20 G CA -0.560 44.280 45.100 -0.433 0.000 0.651 20 G HN 0.222 nan 8.290 nan 0.000 0.511 21 F N 1.490 121.428 119.950 -0.020 0.000 2.375 21 F HA 0.607 5.142 4.527 0.013 0.000 0.362 21 F C 1.112 176.903 175.800 -0.015 0.000 1.129 21 F CA -0.402 57.583 58.000 -0.025 0.000 1.154 21 F CB 1.523 40.495 39.000 -0.046 0.000 1.205 21 F HN -0.056 nan 8.300 nan 0.000 0.513 22 K N 1.428 121.890 120.400 0.103 0.000 2.592 22 K HA 0.354 4.682 4.320 0.013 0.000 0.203 22 K C 1.036 177.675 176.600 0.064 0.000 1.070 22 K CA 0.021 56.347 56.287 0.065 0.000 1.062 22 K CB 1.079 33.592 32.500 0.022 0.000 0.814 22 K HN 0.849 nan 8.250 nan 0.000 0.502 23 G N 1.223 110.076 108.800 0.089 0.000 2.143 23 G HA2 -0.330 3.638 3.960 0.013 0.000 0.249 23 G HA3 -0.330 3.638 3.960 0.013 0.000 0.249 23 G C 0.326 175.266 174.900 0.066 0.000 0.981 23 G CA 0.010 45.154 45.100 0.073 0.000 0.665 23 G HN 0.495 nan 8.290 nan 0.000 0.528 24 A N -0.102 122.755 122.820 0.062 0.000 2.561 24 A HA 0.486 4.814 4.320 0.013 0.000 0.234 24 A C 1.497 179.117 177.584 0.059 0.000 1.055 24 A CA 1.488 53.556 52.037 0.050 0.000 0.756 24 A CB -0.104 18.918 19.000 0.037 0.000 0.986 24 A HN 1.304 nan 8.150 nan 0.000 0.505 25 N N -1.053 117.682 118.700 0.058 0.000 2.965 25 N HA -0.160 4.588 4.740 0.013 0.000 0.232 25 N C -0.360 175.192 175.510 0.071 0.000 0.913 25 N CA 1.132 54.219 53.050 0.062 0.000 0.981 25 N CB -1.113 37.407 38.487 0.055 0.000 1.077 25 N HN 0.501 nan 8.380 nan 0.000 0.589 26 V N 2.099 122.058 119.914 0.076 0.000 2.439 26 V HA 0.232 4.360 4.120 0.013 0.000 0.282 26 V C 0.563 176.723 176.094 0.110 0.000 1.039 26 V CA -0.270 62.077 62.300 0.079 0.000 0.913 26 V CB 1.791 33.656 31.823 0.070 0.000 0.983 26 V HN -0.012 nan 8.190 nan 0.000 0.460 27 K N 3.920 124.387 120.400 0.111 0.000 2.267 27 K HA 0.546 4.875 4.320 0.013 0.000 0.282 27 K C -1.032 175.654 176.600 0.144 0.000 1.078 27 K CA -0.383 56.005 56.287 0.168 0.000 0.903 27 K CB 1.600 34.137 32.500 0.062 0.000 1.111 27 K HN 0.456 nan 8.250 nan 0.000 0.475 28 V N 2.381 122.422 119.914 0.211 0.000 2.417 28 V HA 0.436 4.564 4.120 0.013 0.000 0.291 28 V C -0.205 176.024 176.094 0.225 0.000 1.024 28 V CA -0.924 61.476 62.300 0.165 0.000 0.861 28 V CB 1.512 33.406 31.823 0.118 0.000 0.985 28 V HN 0.836 nan 8.190 nan 0.000 0.436 29 A N 4.687 127.615 122.820 0.179 0.000 2.288 29 A HA 0.771 5.100 4.320 0.013 0.000 0.320 29 A C -0.616 177.054 177.584 0.143 0.000 1.217 29 A CA -0.487 51.673 52.037 0.205 0.000 0.840 29 A CB 1.232 20.361 19.000 0.216 0.000 1.179 29 A HN 0.673 nan 8.150 nan 0.000 0.504 30 V N 4.334 124.324 119.914 0.127 0.000 2.304 30 V HA 0.165 4.293 4.120 0.013 0.000 0.269 30 V C -0.513 175.633 176.094 0.087 0.000 1.036 30 V CA -0.280 62.075 62.300 0.091 0.000 0.840 30 V CB 0.636 32.500 31.823 0.069 0.000 1.036 30 V HN 0.707 nan 8.190 nan 0.000 0.466 31 L N 5.689 126.964 121.223 0.087 0.000 2.385 31 L HA 0.418 4.766 4.340 0.013 0.000 0.285 31 L C 0.398 177.316 176.870 0.081 0.000 1.125 31 L CA 1.022 55.910 54.840 0.079 0.000 0.890 31 L CB -0.533 41.571 42.059 0.076 0.000 1.251 31 L HN 0.664 nan 8.230 nan 0.000 0.445 32 D N -0.311 120.137 120.400 0.080 0.000 3.561 32 D HA 0.237 4.885 4.640 0.013 0.000 0.302 32 D C 0.566 176.907 176.300 0.068 0.000 1.417 32 D CA 0.247 54.306 54.000 0.098 0.000 0.994 32 D CB 1.706 42.591 40.800 0.142 0.000 1.358 32 D HN 0.271 nan 8.370 nan 0.000 0.626 33 T N -1.067 113.533 114.554 0.076 0.000 3.272 33 T HA 0.501 4.859 4.350 0.013 0.000 0.250 33 T C 0.914 175.626 174.700 0.019 0.000 1.082 33 T CA 0.740 62.859 62.100 0.032 0.000 0.968 33 T CB -0.196 68.685 68.868 0.022 0.000 1.015 33 T HN 0.764 nan 8.240 nan 0.000 0.563 34 G N 0.836 109.656 108.800 0.034 0.000 2.549 34 G HA2 0.067 4.035 3.960 0.013 0.000 0.404 34 G HA3 0.067 4.035 3.960 0.013 0.000 0.404 34 G C -1.182 173.725 174.900 0.011 0.000 1.292 34 G CA -0.589 44.525 45.100 0.024 0.000 0.935 34 G HN 0.608 nan 8.290 nan 0.000 0.512 35 I N -0.120 120.445 120.570 -0.008 0.000 2.692 35 I HA 0.298 4.476 4.170 0.013 0.000 0.293 35 I C 0.222 176.304 176.117 -0.058 0.000 1.200 35 I CA -0.633 60.650 61.300 -0.028 0.000 1.036 35 I CB 2.278 40.277 38.000 -0.001 0.000 1.258 35 I HN 0.631 nan 8.210 nan 0.000 0.421 36 Q N 4.727 124.490 119.800 -0.062 0.000 2.815 36 Q HA 0.189 4.537 4.340 0.013 0.000 0.235 36 Q C 0.957 176.941 176.000 -0.026 0.000 1.354 36 Q CA -0.036 55.734 55.803 -0.056 0.000 0.953 36 Q CB 0.803 29.519 28.738 -0.036 0.000 1.613 36 Q HN 0.899 nan 8.270 nan 0.000 0.572 37 A N 2.199 124.985 122.820 -0.057 0.000 2.084 37 A HA -0.208 4.120 4.320 0.013 0.000 0.221 37 A C 1.922 179.492 177.584 -0.023 0.000 1.161 37 A CA 1.949 53.960 52.037 -0.043 0.000 0.653 37 A CB -0.231 18.718 19.000 -0.084 0.000 0.802 37 A HN 0.737 nan 8.150 nan 0.000 0.457 38 S N -1.376 114.305 115.700 -0.032 0.000 2.593 38 S HA 0.012 4.490 4.470 0.013 0.000 0.217 38 S C 0.742 175.335 174.600 -0.012 0.000 0.966 38 S CA -0.280 57.901 58.200 -0.032 0.000 0.914 38 S CB -0.536 62.628 63.200 -0.059 0.000 0.776 38 S HN 0.610 nan 8.310 nan 0.000 0.523 39 H N 4.049 123.071 119.070 -0.080 0.000 3.034 39 H HA 0.111 4.675 4.556 0.013 0.000 0.324 39 H C -1.787 173.511 175.328 -0.050 0.000 1.015 39 H CA -0.938 55.059 56.048 -0.086 0.000 1.429 39 H CB 1.211 30.906 29.762 -0.111 0.000 1.429 39 H HN 0.121 nan 8.280 nan 0.000 0.585 40 P HA -0.061 nan 4.420 nan 0.000 0.230 40 P C 0.491 177.900 177.300 0.182 0.000 1.158 40 P CA 0.953 64.111 63.100 0.095 0.000 0.769 40 P CB 0.398 32.117 31.700 0.033 0.000 0.807 41 D N -1.091 119.523 120.400 0.355 0.000 2.463 41 D HA 0.253 4.901 4.640 0.013 0.000 0.224 41 D C -0.096 176.232 176.300 0.047 0.000 1.174 41 D CA 0.059 54.178 54.000 0.199 0.000 0.829 41 D CB -0.069 40.900 40.800 0.282 0.000 0.993 41 D HN 0.056 nan 8.370 nan 0.000 0.497 42 L N -0.120 121.129 121.223 0.044 0.000 2.393 42 L HA 0.482 4.830 4.340 0.013 0.000 0.260 42 L C -0.747 176.122 176.870 -0.003 0.000 1.002 42 L CA -1.052 53.775 54.840 -0.021 0.000 0.818 42 L CB 2.212 44.229 42.059 -0.071 0.000 1.369 42 L HN -0.270 nan 8.230 nan 0.000 0.412 43 N N 1.075 119.762 118.700 -0.022 0.000 2.690 43 N HA 0.347 5.095 4.740 0.013 0.000 0.255 43 N C -1.475 174.007 175.510 -0.047 0.000 1.195 43 N CA -0.293 52.742 53.050 -0.025 0.000 0.790 43 N CB 1.257 39.730 38.487 -0.023 0.000 1.216 43 N HN 0.214 nan 8.380 nan 0.000 0.528 44 V N 2.863 122.754 119.914 -0.038 0.000 2.488 44 V HA 0.129 4.257 4.120 0.013 0.000 0.277 44 V C 1.307 177.345 176.094 -0.093 0.000 1.046 44 V CA -0.388 61.881 62.300 -0.052 0.000 0.986 44 V CB 1.297 33.135 31.823 0.026 0.000 0.989 44 V HN 0.440 nan 8.190 nan 0.000 0.475 45 V N 3.647 123.409 119.914 -0.254 0.000 2.825 45 V HA 0.414 4.542 4.120 0.013 0.000 0.246 45 V C 1.141 177.083 176.094 -0.253 0.000 1.068 45 V CA 1.487 63.608 62.300 -0.298 0.000 1.088 45 V CB -0.229 31.307 31.823 -0.479 0.000 0.733 45 V HN 1.049 nan 8.190 nan 0.000 0.468 46 G N -1.924 106.679 108.800 -0.330 0.000 2.494 46 G HA2 0.631 4.599 3.960 0.013 0.000 0.308 46 G HA3 0.631 4.599 3.960 0.013 0.000 0.308 46 G C -0.528 174.248 174.900 -0.207 0.000 1.263 46 G CA 0.334 45.372 45.100 -0.102 0.000 0.840 46 G HN 0.843 nan 8.290 nan 0.000 0.479 47 G N -2.031 106.516 108.800 -0.420 0.000 2.356 47 G HA2 0.709 4.677 3.960 0.013 0.000 0.288 47 G HA3 0.709 4.677 3.960 0.013 0.000 0.288 47 G C -0.968 173.204 174.900 -1.214 0.000 1.302 47 G CA 0.852 45.485 45.100 -0.778 0.000 0.887 47 G HN 2.372 nan 8.290 nan 0.000 0.521 48 A N -1.249 120.893 122.820 -1.130 0.000 2.606 48 A HA 0.967 5.295 4.320 0.013 0.000 0.293 48 A C -0.530 176.698 177.584 -0.593 0.000 1.082 48 A CA 0.459 51.940 52.037 -0.926 0.000 0.685 48 A CB 1.504 19.668 19.000 -1.394 0.000 1.284 48 A HN 2.178 nan 8.150 nan 0.000 0.408 49 S N -0.198 115.157 115.700 -0.575 0.000 2.561 49 S HA 0.713 5.192 4.470 0.013 0.000 0.303 49 S C -1.145 173.077 174.600 -0.630 0.000 1.110 49 S CA -0.371 57.600 58.200 -0.382 0.000 1.034 49 S CB 0.219 63.337 63.200 -0.135 0.000 1.010 49 S HN 0.624 nan 8.310 nan 0.000 0.482 50 F N 3.425 123.336 119.950 -0.065 0.000 2.708 50 F HA 0.383 4.918 4.527 0.012 0.000 0.300 50 F C -0.034 175.752 175.800 -0.023 0.000 1.118 50 F CA -0.311 57.667 58.000 -0.037 0.000 1.307 50 F CB 1.004 39.985 39.000 -0.031 0.000 0.986 50 F HN 0.281 nan 8.300 nan 0.000 0.522 51 V N 1.133 121.080 119.914 0.056 0.000 2.384 51 V HA 0.646 4.774 4.120 0.013 0.000 0.287 51 V C 0.428 176.523 176.094 0.001 0.000 1.020 51 V CA -1.458 60.862 62.300 0.034 0.000 0.850 51 V CB 1.101 32.934 31.823 0.017 0.000 0.987 51 V HN 0.222 nan 8.190 nan 0.000 0.436 52 A N 3.829 126.654 122.820 0.008 0.000 2.540 52 A HA 0.493 4.821 4.320 0.013 0.000 0.239 52 A C 1.580 179.155 177.584 -0.015 0.000 1.061 52 A CA 0.777 52.812 52.037 -0.004 0.000 0.758 52 A CB -0.419 18.584 19.000 0.004 0.000 0.991 52 A HN 2.225 nan 8.150 nan 0.000 0.502 53 G N 1.480 110.267 108.800 -0.022 0.000 2.184 53 G HA2 -0.231 3.737 3.960 0.013 0.000 0.264 53 G HA3 -0.231 3.737 3.960 0.013 0.000 0.264 53 G C 0.001 174.879 174.900 -0.036 0.000 0.975 53 G CA 0.812 45.895 45.100 -0.027 0.000 0.642 53 G HN 0.913 nan 8.290 nan 0.000 0.536 54 E N 0.269 120.445 120.200 -0.040 0.000 2.199 54 E HA 0.653 5.011 4.350 0.013 0.000 0.265 54 E C 0.471 177.034 176.600 -0.061 0.000 0.882 54 E CA -0.199 56.170 56.400 -0.051 0.000 0.759 54 E CB 1.808 31.482 29.700 -0.043 0.000 1.148 54 E HN 0.529 nan 8.360 nan 0.000 0.412 58 N N 2.276 120.472 118.700 -0.841 0.000 2.362 58 N HA 0.191 4.939 4.740 0.013 0.000 0.211 58 N C -0.391 174.955 175.510 -0.274 0.000 1.170 58 N CA 0.603 53.323 53.050 -0.550 0.000 0.828 58 N CB 0.277 38.334 38.487 -0.716 0.000 1.034 58 N HN 0.415 nan 8.380 nan 0.000 0.475 59 T N -2.248 112.186 114.554 -0.200 0.000 2.876 59 T HA 0.257 4.615 4.350 0.013 0.000 0.289 59 T C -1.452 173.188 174.700 -0.100 0.000 1.014 59 T CA -0.871 61.147 62.100 -0.137 0.000 0.986 59 T CB 2.433 71.225 68.868 -0.127 0.000 1.021 59 T HN -0.085 nan 8.240 nan 0.000 0.458 60 D N 1.085 121.427 120.400 -0.096 0.000 2.440 60 D HA 0.438 5.086 4.640 0.013 0.000 0.252 60 D C 1.098 177.337 176.300 -0.101 0.000 1.180 60 D CA -0.555 53.392 54.000 -0.089 0.000 0.894 60 D CB 0.977 41.717 40.800 -0.099 0.000 1.111 60 D HN 0.778 nan 8.370 nan 0.000 0.544 61 G N 3.188 111.941 108.800 -0.078 0.000 2.813 61 G HA2 -0.145 3.823 3.960 0.013 0.000 0.209 61 G HA3 -0.145 3.823 3.960 0.013 0.000 0.209 61 G C 1.198 176.055 174.900 -0.070 0.000 1.150 61 G CA 0.070 45.127 45.100 -0.072 0.000 0.785 61 G HN 0.483 nan 8.290 nan 0.000 0.535 62 N N -1.080 117.577 118.700 -0.072 0.000 2.511 62 N HA 0.281 5.029 4.740 0.013 0.000 0.190 62 N C 1.772 177.222 175.510 -0.100 0.000 1.037 62 N CA 1.522 54.544 53.050 -0.048 0.000 0.895 62 N CB 0.335 38.815 38.487 -0.013 0.000 1.149 62 N HN 0.213 nan 8.380 nan 0.000 0.437 63 G N -0.854 107.838 108.800 -0.180 0.000 2.307 63 G HA2 -0.290 3.678 3.960 0.013 0.000 0.210 63 G HA3 -0.290 3.678 3.960 0.013 0.000 0.210 63 G C 0.876 175.718 174.900 -0.097 0.000 1.005 63 G CA 0.391 45.211 45.100 -0.468 0.000 0.634 63 G HN 0.464 nan 8.290 nan 0.000 0.496 64 H N 1.329 120.388 119.070 -0.017 0.000 2.289 64 H HA -0.117 4.443 4.556 0.007 0.000 0.296 64 H C 2.770 178.131 175.328 0.056 0.000 1.091 64 H CA 2.909 58.990 56.048 0.054 0.000 1.274 64 H CB -0.637 29.137 29.762 0.019 0.000 1.364 64 H HN 0.461 nan 8.280 nan 0.000 0.490 65 G N -0.911 107.977 108.800 0.148 0.000 2.432 65 G HA2 -0.220 3.748 3.960 0.013 0.000 0.219 65 G HA3 -0.220 3.748 3.960 0.013 0.000 0.219 65 G C 1.745 176.645 174.900 -0.001 0.000 1.135 65 G CA 1.190 46.335 45.100 0.075 0.000 0.767 65 G HN 0.423 nan 8.290 nan 0.000 0.550 66 T N -0.584 113.952 114.554 -0.031 0.000 2.904 66 T HA -0.043 4.315 4.350 0.013 0.000 0.267 66 T C 1.989 176.646 174.700 -0.070 0.000 1.059 66 T CA 0.905 62.958 62.100 -0.080 0.000 1.137 66 T CB -0.273 68.517 68.868 -0.130 0.000 0.879 66 T HN 0.370 nan 8.240 nan 0.000 0.467 67 H N 0.589 119.614 119.070 -0.075 0.000 2.363 67 H HA 0.035 4.604 4.556 0.022 0.000 0.301 67 H C 2.207 177.467 175.328 -0.114 0.000 1.074 67 H CA 1.162 57.185 56.048 -0.041 0.000 1.354 67 H CB -0.097 29.695 29.762 0.051 0.000 1.397 67 H HN 0.150 nan 8.280 nan 0.000 0.516 68 V N 1.062 120.964 119.914 -0.020 0.000 2.427 68 V HA -0.199 3.929 4.120 0.013 0.000 0.248 68 V C 2.924 178.965 176.094 -0.089 0.000 1.051 68 V CA 1.404 63.662 62.300 -0.071 0.000 1.048 68 V CB -0.994 30.779 31.823 -0.084 0.000 0.666 68 V HN 0.507 nan 8.190 nan 0.000 0.456 69 A N 0.421 123.193 122.820 -0.080 0.000 2.015 69 A HA -0.030 4.298 4.320 0.013 0.000 0.219 69 A C 2.343 179.851 177.584 -0.128 0.000 1.163 69 A CA 1.698 53.687 52.037 -0.080 0.000 0.646 69 A CB -0.893 18.069 19.000 -0.063 0.000 0.806 69 A HN 0.528 nan 8.150 nan 0.000 0.448 70 G N -1.367 107.320 108.800 -0.188 0.000 2.403 70 G HA2 -0.059 3.909 3.960 0.013 0.000 0.216 70 G HA3 -0.059 3.909 3.960 0.013 0.000 0.216 70 G C 1.498 176.270 174.900 -0.215 0.000 1.154 70 G CA 1.434 46.398 45.100 -0.227 0.000 0.784 70 G HN 0.407 nan 8.290 nan 0.000 0.538 71 T N 0.723 115.129 114.554 -0.246 0.000 2.867 71 T HA -0.070 4.288 4.350 0.013 0.000 0.268 71 T C 2.506 177.057 174.700 -0.249 0.000 1.057 71 T CA 1.147 63.068 62.100 -0.299 0.000 1.136 71 T CB -0.049 68.588 68.868 -0.386 0.000 0.874 71 T HN 0.074 nan 8.240 nan 0.000 0.466 72 V N 0.475 120.288 119.914 -0.168 0.000 2.379 72 V HA 0.237 4.365 4.120 0.013 0.000 0.243 72 V C 1.756 177.809 176.094 -0.070 0.000 1.035 72 V CA 1.418 63.657 62.300 -0.103 0.000 1.035 72 V CB -0.245 31.546 31.823 -0.053 0.000 0.673 72 V HN 0.478 nan 8.190 nan 0.000 0.457 73 A N -0.649 122.128 122.820 -0.072 0.000 2.676 73 A HA 0.725 5.053 4.320 0.013 0.000 0.258 73 A C 0.461 178.009 177.584 -0.059 0.000 0.898 73 A CA 0.272 52.280 52.037 -0.049 0.000 1.087 73 A CB -0.151 18.833 19.000 -0.026 0.000 1.214 73 A HN 0.425 nan 8.150 nan 0.000 0.474 74 A N 0.763 123.534 122.820 -0.082 0.000 2.548 74 A HA 0.471 4.799 4.320 0.013 0.000 0.247 74 A C 0.534 178.095 177.584 -0.037 0.000 1.067 74 A CA 0.095 52.088 52.037 -0.074 0.000 0.757 74 A CB -0.303 18.644 19.000 -0.087 0.000 0.996 74 A HN 0.692 nan 8.150 nan 0.000 0.504 75 L N 1.775 122.987 121.223 -0.017 0.000 2.529 75 L HA -0.007 4.341 4.340 0.013 0.000 0.287 75 L C 0.645 177.513 176.870 -0.003 0.000 1.241 75 L CA -0.004 54.833 54.840 -0.004 0.000 0.857 75 L CB 0.197 42.262 42.059 0.010 0.000 1.113 75 L HN 0.677 nan 8.230 nan 0.000 0.504 76 D N 2.606 123.004 120.400 -0.004 0.000 2.441 76 D HA 0.174 4.822 4.640 0.013 0.000 0.221 76 D C -0.393 175.906 176.300 -0.001 0.000 1.156 76 D CA -0.181 53.816 54.000 -0.004 0.000 0.896 76 D CB 0.197 40.994 40.800 -0.006 0.000 1.028 76 D HN 0.636 nan 8.370 nan 0.000 0.509 77 N N 0.219 118.919 118.700 0.001 0.000 3.643 77 N HA 0.248 4.996 4.740 0.013 0.000 0.336 77 N C -0.025 175.486 175.510 0.001 0.000 1.559 77 N CA -0.410 52.643 53.050 0.004 0.000 0.644 77 N CB -0.112 38.383 38.487 0.014 0.000 2.909 77 N HN -0.020 nan 8.380 nan 0.000 0.592 78 T N -3.835 110.722 114.554 0.005 0.000 3.266 78 T HA 0.431 4.789 4.350 0.013 0.000 0.278 78 T C -0.177 174.522 174.700 -0.001 0.000 1.010 78 T CA -0.248 61.853 62.100 0.001 0.000 0.909 78 T CB -0.797 68.073 68.868 0.003 0.000 1.122 78 T HN 0.667 nan 8.240 nan 0.000 0.536 79 T N -0.795 113.758 114.554 -0.003 0.000 2.821 79 T HA 0.595 4.953 4.350 0.013 0.000 0.306 79 T C 0.672 175.337 174.700 -0.058 0.000 1.313 79 T CA 0.813 62.907 62.100 -0.011 0.000 1.012 79 T CB 1.130 70.023 68.868 0.042 0.000 1.298 79 T HN 0.932 nan 8.240 nan 0.000 0.502 80 G N 1.129 109.805 108.800 -0.208 0.000 2.583 80 G HA2 -0.144 3.824 3.960 0.013 0.000 0.292 80 G HA3 -0.144 3.824 3.960 0.013 0.000 0.292 80 G C 0.220 174.857 174.900 -0.439 0.000 1.203 80 G CA 1.128 45.855 45.100 -0.623 0.000 0.987 80 G HN 1.901 nan 8.290 nan 0.000 0.554 81 V N -2.564 117.203 119.914 -0.246 0.000 3.145 81 V HA 0.925 5.053 4.120 0.013 0.000 0.311 81 V C -0.223 175.835 176.094 -0.061 0.000 1.238 81 V CA -0.264 61.959 62.300 -0.129 0.000 1.066 81 V CB 1.707 33.446 31.823 -0.141 0.000 1.144 81 V HN 1.815 nan 8.190 nan 0.000 0.465 82 L N 1.045 122.242 121.223 -0.043 0.000 2.362 82 L HA 0.950 5.298 4.340 0.013 0.000 0.275 82 L C 0.306 177.148 176.870 -0.047 0.000 0.998 82 L CA 0.300 55.120 54.840 -0.033 0.000 0.820 82 L CB 1.341 43.391 42.059 -0.015 0.000 1.270 82 L HN 1.131 nan 8.230 nan 0.000 0.415 83 G N 2.762 111.531 108.800 -0.052 0.000 2.528 83 G HA2 0.426 4.394 3.960 0.013 0.000 0.289 83 G HA3 0.426 4.394 3.960 0.013 0.000 0.289 83 G C 0.693 175.567 174.900 -0.043 0.000 1.192 83 G CA -0.295 44.762 45.100 -0.071 0.000 0.921 83 G HN 0.580 nan 8.290 nan 0.000 0.512 84 V N 0.749 120.631 119.914 -0.054 0.000 2.332 84 V HA 0.006 4.134 4.120 0.013 0.000 0.248 84 V C 1.872 177.972 176.094 0.009 0.000 1.055 84 V CA 2.302 64.596 62.300 -0.010 0.000 1.038 84 V CB -0.501 31.316 31.823 -0.010 0.000 0.651 84 V HN 0.867 nan 8.190 nan 0.000 0.450 85 A N -0.199 122.621 122.820 0.001 0.000 3.030 85 A HA 0.587 4.915 4.320 0.013 0.000 0.335 85 A C -1.697 175.891 177.584 0.007 0.000 1.089 85 A CA -0.962 51.086 52.037 0.018 0.000 0.807 85 A CB 0.552 19.569 19.000 0.030 0.000 1.099 85 A HN 0.284 nan 8.150 nan 0.000 0.474 86 P HA -0.053 nan 4.420 nan 0.000 0.228 86 P C 0.934 178.235 177.300 0.001 0.000 1.151 86 P CA 1.189 64.286 63.100 -0.005 0.000 0.770 86 P CB 0.371 32.066 31.700 -0.007 0.000 0.786 87 S N -0.983 114.724 115.700 0.011 0.000 2.572 87 S HA 0.132 4.610 4.470 0.013 0.000 0.228 87 S C 0.661 175.276 174.600 0.025 0.000 0.963 87 S CA -0.376 57.833 58.200 0.014 0.000 0.939 87 S CB -0.239 62.971 63.200 0.015 0.000 0.804 87 S HN -0.069 nan 8.310 nan 0.000 0.480 88 V N 2.054 121.985 119.914 0.028 0.000 2.843 88 V HA 0.167 4.295 4.120 0.013 0.000 0.305 88 V C 0.405 176.526 176.094 0.045 0.000 1.065 88 V CA 0.179 62.506 62.300 0.046 0.000 1.116 88 V CB 1.554 33.406 31.823 0.047 0.000 0.968 88 V HN 0.239 nan 8.190 nan 0.000 0.487 89 S N 5.456 121.205 115.700 0.083 0.000 2.405 89 S HA 0.325 4.803 4.470 0.013 0.000 0.291 89 S C -0.421 174.234 174.600 0.092 0.000 1.137 89 S CA -0.304 57.944 58.200 0.079 0.000 1.061 89 S CB 0.179 63.497 63.200 0.197 0.000 1.001 89 S HN 0.475 nan 8.310 nan 0.000 0.507 90 L N 6.084 127.272 121.223 -0.059 0.000 2.276 90 L HA 0.477 4.825 4.340 0.013 0.000 0.286 90 L C -1.424 175.328 176.870 -0.197 0.000 1.061 90 L CA -0.040 54.779 54.840 -0.036 0.000 0.807 90 L CB 0.141 42.178 42.059 -0.036 0.000 1.177 90 L HN 0.526 nan 8.230 nan 0.000 0.429 91 Y N 3.872 124.215 120.300 0.071 0.000 2.350 91 Y HA 0.678 5.235 4.550 0.012 0.000 0.338 91 Y C 0.222 176.141 175.900 0.031 0.000 0.961 91 Y CA -0.820 57.322 58.100 0.069 0.000 1.100 91 Y CB 1.836 40.391 38.460 0.157 0.000 1.179 91 Y HN 0.685 nan 8.280 nan 0.000 0.454 92 A N 3.272 126.158 122.820 0.110 0.000 2.260 92 A HA 0.680 5.008 4.320 0.013 0.000 0.308 92 A C -1.023 176.544 177.584 -0.029 0.000 1.254 92 A CA -0.562 51.532 52.037 0.096 0.000 0.874 92 A CB 0.231 19.349 19.000 0.197 0.000 1.153 92 A HN 0.538 nan 8.150 nan 0.000 0.527 93 V N 4.298 124.196 119.914 -0.027 0.000 2.284 93 V HA 0.201 4.329 4.120 0.013 0.000 0.274 93 V C 0.356 176.459 176.094 0.016 0.000 1.023 93 V CA -0.596 61.641 62.300 -0.105 0.000 0.808 93 V CB 0.959 32.742 31.823 -0.067 0.000 1.035 93 V HN 0.915 nan 8.190 nan 0.000 0.445 94 K N 3.568 123.981 120.400 0.022 0.000 2.378 94 K HA 0.263 4.591 4.320 0.013 0.000 0.288 94 K C 0.653 177.318 176.600 0.108 0.000 1.057 94 K CA 0.058 56.377 56.287 0.054 0.000 0.971 94 K CB 0.897 33.415 32.500 0.031 0.000 0.975 94 K HN 0.615 nan 8.250 nan 0.000 0.475 95 V N 2.449 122.414 119.914 0.085 0.000 3.398 95 V HA 0.305 4.433 4.120 0.013 0.000 0.298 95 V C -0.164 175.948 176.094 0.030 0.000 1.496 95 V CA -0.429 61.920 62.300 0.083 0.000 1.044 95 V CB -0.191 31.664 31.823 0.054 0.000 0.880 95 V HN 0.484 nan 8.190 nan 0.000 0.443 96 L N 2.538 123.770 121.223 0.014 0.000 2.370 96 L HA 0.554 4.902 4.340 0.013 0.000 0.266 96 L C 0.105 176.964 176.870 -0.018 0.000 1.002 96 L CA -0.648 54.180 54.840 -0.020 0.000 0.818 96 L CB 2.157 44.189 42.059 -0.046 0.000 1.325 96 L HN 0.408 nan 8.230 nan 0.000 0.418 97 N N -0.593 118.089 118.700 -0.030 0.000 2.364 97 N HA 0.087 4.835 4.740 0.013 0.000 0.264 97 N C 0.713 176.202 175.510 -0.036 0.000 1.263 97 N CA -0.246 52.787 53.050 -0.028 0.000 0.959 97 N CB 0.754 39.224 38.487 -0.027 0.000 1.204 97 N HN 0.649 nan 8.380 nan 0.000 0.550 98 S N -0.901 114.779 115.700 -0.034 0.000 2.469 98 S HA -0.181 4.297 4.470 0.013 0.000 0.238 98 S C 1.639 176.217 174.600 -0.037 0.000 0.998 98 S CA 0.961 59.140 58.200 -0.036 0.000 0.957 98 S CB -0.563 62.616 63.200 -0.035 0.000 0.764 98 S HN 0.722 nan 8.310 nan 0.000 0.514 99 S N 0.448 116.124 115.700 -0.040 0.000 2.605 99 S HA 0.469 4.947 4.470 0.013 0.000 0.217 99 S C 1.359 175.921 174.600 -0.064 0.000 0.958 99 S CA 0.249 58.423 58.200 -0.042 0.000 0.919 99 S CB -0.527 62.651 63.200 -0.036 0.000 0.780 99 S HN 1.251 nan 8.310 nan 0.000 0.507 100 G N 0.930 109.683 108.800 -0.079 0.000 2.160 100 G HA2 -0.234 3.734 3.960 0.013 0.000 0.251 100 G HA3 -0.234 3.734 3.960 0.013 0.000 0.251 100 G C 0.006 174.831 174.900 -0.126 0.000 1.008 100 G CA 0.346 45.367 45.100 -0.131 0.000 0.724 100 G HN 1.602 nan 8.290 nan 0.000 0.514 101 S N -0.973 114.673 115.700 -0.091 0.000 2.526 101 S HA 0.911 5.389 4.470 0.013 0.000 0.293 101 S C -0.015 174.538 174.600 -0.079 0.000 1.092 101 S CA 0.497 58.643 58.200 -0.091 0.000 0.980 101 S CB 2.581 65.734 63.200 -0.078 0.000 1.048 101 S HN 1.803 nan 8.310 nan 0.000 0.483 102 G N 1.159 109.899 108.800 -0.100 0.000 2.660 102 G HA2 0.612 4.580 3.960 0.013 0.000 0.294 102 G HA3 0.612 4.580 3.960 0.013 0.000 0.294 102 G C -0.554 174.263 174.900 -0.139 0.000 1.369 102 G CA -0.507 44.540 45.100 -0.088 0.000 0.912 102 G HN 1.302 nan 8.290 nan 0.000 0.479 103 S N -0.256 115.388 115.700 -0.093 0.000 2.617 103 S HA 0.304 4.782 4.470 0.013 0.000 0.269 103 S C 0.836 175.372 174.600 -0.106 0.000 1.292 103 S CA -0.446 57.694 58.200 -0.100 0.000 1.010 103 S CB 0.945 64.140 63.200 -0.009 0.000 0.944 103 S HN 0.471 nan 8.310 nan 0.000 0.536 104 Y N 1.753 122.053 120.300 0.001 0.000 2.165 104 Y HA -0.171 4.388 4.550 0.014 0.000 0.286 104 Y C 3.191 179.082 175.900 -0.016 0.000 1.155 104 Y CA 1.967 60.065 58.100 -0.003 0.000 1.164 104 Y CB -1.023 37.434 38.460 -0.006 0.000 0.978 104 Y HN 0.912 nan 8.280 nan 0.000 0.513 105 S N -0.947 114.838 115.700 0.142 0.000 2.383 105 S HA -0.164 4.314 4.470 0.013 0.000 0.229 105 S C 2.392 176.993 174.600 0.003 0.000 1.030 105 S CA 1.181 59.418 58.200 0.061 0.000 1.002 105 S CB -1.279 61.954 63.200 0.055 0.000 0.829 105 S HN 0.451 nan 8.310 nan 0.000 0.467 106 G N 1.948 110.755 108.800 0.012 0.000 2.402 106 G HA2 0.016 3.984 3.960 0.013 0.000 0.216 106 G HA3 0.016 3.984 3.960 0.013 0.000 0.216 106 G C 1.451 176.303 174.900 -0.079 0.000 1.162 106 G CA 0.885 45.983 45.100 -0.004 0.000 0.777 106 G HN 0.568 nan 8.290 nan 0.000 0.539 107 I N 0.493 121.042 120.570 -0.035 0.000 2.202 107 I HA -0.122 4.056 4.170 0.013 0.000 0.242 107 I C 2.741 178.830 176.117 -0.046 0.000 1.091 107 I CA 0.545 61.830 61.300 -0.025 0.000 1.368 107 I CB -0.582 37.429 38.000 0.017 0.000 1.058 107 I HN -0.008 nan 8.210 nan 0.000 0.410 108 V N 0.572 120.476 119.914 -0.016 0.000 2.392 108 V HA -0.268 3.860 4.120 0.013 0.000 0.249 108 V C 2.609 178.623 176.094 -0.134 0.000 1.059 108 V CA 2.077 64.358 62.300 -0.032 0.000 1.051 108 V CB -0.571 31.250 31.823 -0.002 0.000 0.658 108 V HN 0.372 nan 8.190 nan 0.000 0.455 109 S N 0.315 115.855 115.700 -0.267 0.000 2.383 109 S HA -0.103 4.375 4.470 0.013 0.000 0.227 109 S C 2.053 176.199 174.600 -0.756 0.000 1.026 109 S CA 1.298 59.174 58.200 -0.541 0.000 0.981 109 S CB -0.518 62.205 63.200 -0.795 0.000 0.818 109 S HN 0.705 nan 8.310 nan 0.000 0.472 110 G N 1.446 109.869 108.800 -0.629 0.000 2.402 110 G HA2 -0.102 3.866 3.960 0.013 0.000 0.216 110 G HA3 -0.102 3.866 3.960 0.013 0.000 0.216 110 G C 1.324 176.217 174.900 -0.012 0.000 1.162 110 G CA 0.493 45.415 45.100 -0.297 0.000 0.777 110 G HN 0.487 nan 8.290 nan 0.000 0.539 111 I N 0.580 121.135 120.570 -0.024 0.000 2.226 111 I HA -0.134 4.044 4.170 0.013 0.000 0.245 111 I C 2.736 178.881 176.117 0.048 0.000 1.100 111 I CA 1.125 62.448 61.300 0.039 0.000 1.374 111 I CB -0.188 37.830 38.000 0.030 0.000 1.057 111 I HN 0.242 nan 8.210 nan 0.000 0.413 112 E N -0.181 120.024 120.200 0.008 0.000 2.072 112 E HA -0.261 4.097 4.350 0.013 0.000 0.191 112 E C 1.928 178.566 176.600 0.064 0.000 0.985 112 E CA 1.360 57.767 56.400 0.013 0.000 0.801 112 E CB -0.246 29.443 29.700 -0.019 0.000 0.750 112 E HN 0.581 nan 8.360 nan 0.000 0.452 113 W N 1.792 123.051 121.300 -0.069 0.000 2.338 113 W HA -0.212 4.456 4.660 0.014 0.000 0.304 113 W C 2.387 178.902 176.519 -0.008 0.000 1.212 113 W CA 2.185 59.542 57.345 0.021 0.000 1.264 113 W CB -0.120 29.440 29.460 0.167 0.000 1.142 113 W HN 0.021 nan 8.180 nan 0.000 0.512 114 A N -0.641 122.395 122.820 0.360 0.000 1.930 114 A HA -0.146 4.182 4.320 0.013 0.000 0.217 114 A C 1.867 179.421 177.584 -0.049 0.000 1.175 114 A CA 2.168 54.320 52.037 0.191 0.000 0.627 114 A CB -1.239 17.905 19.000 0.240 0.000 0.815 114 A HN 0.299 nan 8.150 nan 0.000 0.443 115 T N 0.051 114.588 114.554 -0.029 0.000 2.812 115 T HA -0.111 4.247 4.350 0.013 0.000 0.264 115 T C 2.156 176.780 174.700 -0.128 0.000 1.042 115 T CA 2.019 64.084 62.100 -0.059 0.000 1.140 115 T CB -0.527 68.326 68.868 -0.025 0.000 0.870 115 T HN 0.804 nan 8.240 nan 0.000 0.445 116 T N 0.302 114.749 114.554 -0.177 0.000 3.023 116 T HA 0.039 4.397 4.350 0.013 0.000 0.266 116 T C 1.404 175.903 174.700 -0.334 0.000 1.093 116 T CA 0.628 62.595 62.100 -0.221 0.000 1.129 116 T CB -0.217 68.527 68.868 -0.207 0.000 0.899 116 T HN 0.254 nan 8.240 nan 0.000 0.491 117 N N 1.317 119.710 118.700 -0.511 0.000 2.327 117 N HA 0.235 4.983 4.740 0.013 0.000 0.231 117 N C 1.035 176.295 175.510 -0.418 0.000 1.130 117 N CA 0.441 53.128 53.050 -0.605 0.000 0.845 117 N CB 0.315 38.096 38.487 -1.175 0.000 1.073 117 N HN 0.679 nan 8.380 nan 0.000 0.496 118 G N 1.501 110.137 108.800 -0.272 0.000 2.249 118 G HA2 -0.268 3.700 3.960 0.013 0.000 0.273 118 G HA3 -0.268 3.700 3.960 0.013 0.000 0.273 118 G C 0.347 175.146 174.900 -0.168 0.000 1.036 118 G CA 0.054 45.043 45.100 -0.184 0.000 0.824 118 G HN 0.185 nan 8.290 nan 0.000 0.504 119 M N 0.321 119.816 119.600 -0.176 0.000 2.245 119 M HA 0.196 4.684 4.480 0.013 0.000 0.344 119 M C 1.118 177.398 176.300 -0.033 0.000 1.170 119 M CA 0.069 55.303 55.300 -0.110 0.000 1.135 119 M CB 0.438 33.007 32.600 -0.051 0.000 1.574 119 M HN 0.118 nan 8.290 nan 0.000 0.452 120 D N 1.258 121.659 120.400 0.003 0.000 2.277 120 D HA 0.104 4.752 4.640 0.013 0.000 0.209 120 D C 0.139 176.469 176.300 0.050 0.000 0.970 120 D CA 0.964 54.980 54.000 0.027 0.000 0.874 120 D CB 0.667 41.489 40.800 0.037 0.000 0.982 120 D HN 0.309 nan 8.370 nan 0.000 0.504 121 V N 1.223 121.173 119.914 0.060 0.000 2.789 121 V HA 0.436 4.564 4.120 0.013 0.000 0.311 121 V C -0.420 175.722 176.094 0.079 0.000 1.073 121 V CA -0.769 61.574 62.300 0.071 0.000 0.921 121 V CB 2.967 34.832 31.823 0.070 0.000 1.009 121 V HN -0.119 nan 8.190 nan 0.000 0.426 122 I N 3.170 123.787 120.570 0.078 0.000 2.439 122 I HA 0.407 4.585 4.170 0.013 0.000 0.285 122 I C -0.624 175.538 176.117 0.075 0.000 1.021 122 I CA -0.327 61.023 61.300 0.085 0.000 1.091 122 I CB 1.872 39.924 38.000 0.086 0.000 1.242 122 I HN 0.675 nan 8.210 nan 0.000 0.439 123 N N 7.179 125.924 118.700 0.076 0.000 2.408 123 N HA 0.566 5.314 4.740 0.013 0.000 0.280 123 N C -1.140 174.414 175.510 0.074 0.000 1.002 123 N CA -0.322 52.769 53.050 0.067 0.000 0.907 123 N CB 1.155 39.676 38.487 0.057 0.000 1.161 123 N HN 0.483 nan 8.380 nan 0.000 0.488 124 M N 2.299 121.942 119.600 0.071 0.000 1.998 124 M HA 0.209 4.697 4.480 0.013 0.000 0.289 124 M C -0.591 175.759 176.300 0.082 0.000 0.886 124 M CA -0.389 54.957 55.300 0.077 0.000 0.853 124 M CB 1.213 33.857 32.600 0.074 0.000 1.462 124 M HN 0.397 nan 8.290 nan 0.000 0.375 125 S N 4.563 120.329 115.700 0.111 0.000 4.087 125 S HA 0.476 4.954 4.470 0.013 0.000 0.213 125 S C -0.477 174.218 174.600 0.158 0.000 1.415 125 S CA -0.427 57.861 58.200 0.148 0.000 0.893 125 S CB -0.888 62.421 63.200 0.182 0.000 1.529 125 S HN 0.566 nan 8.310 nan 0.000 0.457 126 L N -1.819 119.450 121.223 0.077 0.000 2.838 126 L HA 1.053 5.401 4.340 0.013 0.000 0.266 126 L C -0.544 176.335 176.870 0.015 0.000 1.040 126 L CA -0.869 53.986 54.840 0.023 0.000 0.906 126 L CB 1.115 43.173 42.059 -0.000 0.000 1.501 126 L HN 0.173 nan 8.230 nan 0.000 0.407 127 G N -1.325 107.472 108.800 -0.006 0.000 2.473 127 G HA2 0.618 4.586 3.960 0.013 0.000 0.298 127 G HA3 0.618 4.586 3.960 0.013 0.000 0.298 127 G C -1.374 173.532 174.900 0.009 0.000 1.575 127 G CA -0.045 45.061 45.100 0.009 0.000 0.846 127 G HN 1.014 nan 8.290 nan 0.000 0.585 128 G N -0.836 108.006 108.800 0.070 0.000 2.498 128 G HA2 0.732 4.700 3.960 0.013 0.000 0.312 128 G HA3 0.732 4.700 3.960 0.013 0.000 0.312 128 G C 0.927 175.930 174.900 0.172 0.000 1.230 128 G CA 0.413 45.571 45.100 0.096 0.000 0.968 128 G HN 1.545 nan 8.290 nan 0.000 0.481 129 A N 0.275 123.179 122.820 0.140 0.000 1.969 129 A HA 0.274 4.602 4.320 0.013 0.000 0.218 129 A C 1.632 179.384 177.584 0.280 0.000 1.169 129 A CA 1.869 53.995 52.037 0.149 0.000 0.635 129 A CB -0.323 18.731 19.000 0.090 0.000 0.810 129 A HN 0.920 nan 8.150 nan 0.000 0.445 130 S N -2.523 113.339 115.700 0.269 0.000 2.648 130 S HA 0.639 5.117 4.470 0.013 0.000 0.305 130 S C 0.333 174.890 174.600 -0.072 0.000 1.094 130 S CA -0.116 58.159 58.200 0.125 0.000 0.983 130 S CB 1.458 64.690 63.200 0.054 0.000 1.101 130 S HN 0.628 nan 8.310 nan 0.000 0.514 131 G N 0.714 109.073 108.800 -0.735 0.000 2.857 131 G HA2 0.712 4.680 3.960 0.013 0.000 0.217 131 G HA3 0.712 4.680 3.960 0.013 0.000 0.217 131 G C -0.735 173.811 174.900 -0.590 0.000 1.357 131 G CA -0.203 44.424 45.100 -0.788 0.000 1.033 131 G HN 1.462 nan 8.290 nan 0.000 0.571 132 S N -2.721 112.737 115.700 -0.403 0.000 2.542 132 S HA 0.374 4.852 4.470 0.013 0.000 0.276 132 S C 0.605 175.069 174.600 -0.227 0.000 1.148 132 S CA 0.362 58.316 58.200 -0.411 0.000 0.886 132 S CB 1.271 64.073 63.200 -0.662 0.000 1.109 132 S HN 0.456 nan 8.310 nan 0.000 0.458 133 T N 2.479 116.917 114.554 -0.193 0.000 2.759 133 T HA -0.046 4.312 4.350 0.013 0.000 0.269 133 T C 2.166 176.776 174.700 -0.149 0.000 1.042 133 T CA 1.950 63.956 62.100 -0.157 0.000 1.140 133 T CB -0.714 68.083 68.868 -0.119 0.000 0.864 133 T HN 0.963 nan 8.240 nan 0.000 0.455 134 A N 1.267 124.009 122.820 -0.129 0.000 1.898 134 A HA 0.016 4.344 4.320 0.013 0.000 0.216 134 A C 2.300 179.837 177.584 -0.079 0.000 1.181 134 A CA 1.646 53.628 52.037 -0.091 0.000 0.620 134 A CB -0.653 18.308 19.000 -0.065 0.000 0.819 134 A HN 0.522 nan 8.150 nan 0.000 0.442 135 M N -0.385 119.174 119.600 -0.068 0.000 2.099 135 M HA -0.143 4.345 4.480 0.013 0.000 0.262 135 M C 2.202 178.445 176.300 -0.095 0.000 1.067 135 M CA 2.384 57.692 55.300 0.013 0.000 1.124 135 M CB -0.220 32.474 32.600 0.157 0.000 1.353 135 M HN 0.419 nan 8.290 nan 0.000 0.410 136 K N -0.050 120.155 120.400 -0.325 0.000 2.063 136 K HA -0.269 4.059 4.320 0.013 0.000 0.208 136 K C 1.895 178.257 176.600 -0.397 0.000 1.048 136 K CA 2.175 57.974 56.287 -0.813 0.000 0.928 136 K CB -0.217 31.728 32.500 -0.924 0.000 0.713 136 K HN 0.483 nan 8.250 nan 0.000 0.442 137 Q N -0.267 119.393 119.800 -0.233 0.000 2.124 137 Q HA -0.089 4.259 4.340 0.013 0.000 0.202 137 Q C 1.981 177.929 176.000 -0.088 0.000 0.977 137 Q CA 1.642 57.363 55.803 -0.137 0.000 0.850 137 Q CB -0.098 28.579 28.738 -0.102 0.000 0.901 137 Q HN 0.496 nan 8.270 nan 0.000 0.429 138 A N -0.033 122.743 122.820 -0.072 0.000 1.898 138 A HA -0.154 4.174 4.320 0.013 0.000 0.216 138 A C 2.216 179.797 177.584 -0.004 0.000 1.181 138 A CA 1.668 53.688 52.037 -0.029 0.000 0.620 138 A CB -0.867 18.126 19.000 -0.012 0.000 0.819 138 A HN 0.347 nan 8.150 nan 0.000 0.442 139 V N -1.861 118.048 119.914 -0.007 0.000 2.453 139 V HA -0.147 3.981 4.120 0.013 0.000 0.247 139 V C 1.764 177.893 176.094 0.058 0.000 1.048 139 V CA 2.125 64.448 62.300 0.039 0.000 1.049 139 V CB -1.028 30.840 31.823 0.073 0.000 0.672 139 V HN 0.348 nan 8.190 nan 0.000 0.457 140 D N 1.174 121.577 120.400 0.005 0.000 2.123 140 D HA -0.159 4.489 4.640 0.013 0.000 0.196 140 D C 2.111 178.455 176.300 0.073 0.000 0.992 140 D CA 2.055 56.087 54.000 0.054 0.000 0.833 140 D CB -0.522 40.267 40.800 -0.019 0.000 0.954 140 D HN 0.652 nan 8.370 nan 0.000 0.455 141 N N -0.095 118.620 118.700 0.025 0.000 2.216 141 N HA -0.047 4.701 4.740 0.013 0.000 0.183 141 N C 1.740 177.267 175.510 0.029 0.000 1.017 141 N CA 0.874 53.932 53.050 0.012 0.000 0.861 141 N CB 0.093 38.575 38.487 -0.010 0.000 0.986 141 N HN 0.072 nan 8.380 nan 0.000 0.428 142 A N 0.310 123.163 122.820 0.055 0.000 1.898 142 A HA -0.181 4.147 4.320 0.013 0.000 0.216 142 A C 1.972 179.627 177.584 0.119 0.000 1.181 142 A CA 1.029 53.105 52.037 0.066 0.000 0.620 142 A CB -0.838 18.206 19.000 0.073 0.000 0.819 142 A HN 0.448 nan 8.150 nan 0.000 0.442 143 Y N 0.753 121.054 120.300 0.002 0.000 2.200 143 Y HA -0.042 4.517 4.550 0.015 0.000 0.290 143 Y C 2.600 178.500 175.900 -0.000 0.000 1.137 143 Y CA 0.866 58.971 58.100 0.008 0.000 1.163 143 Y CB -0.714 37.756 38.460 0.016 0.000 0.988 143 Y HN 0.292 nan 8.280 nan 0.000 0.518 144 A N 0.220 123.008 122.820 -0.054 0.000 2.015 144 A HA -0.101 4.227 4.320 0.013 0.000 0.219 144 A C 2.115 179.634 177.584 -0.109 0.000 1.163 144 A CA 1.116 53.068 52.037 -0.143 0.000 0.646 144 A CB -0.350 18.611 19.000 -0.065 0.000 0.806 144 A HN 0.312 nan 8.150 nan 0.000 0.448 145 R N -1.174 119.293 120.500 -0.056 0.000 2.276 145 R HA 0.093 4.441 4.340 0.013 0.000 0.203 145 R C 1.182 177.451 176.300 -0.051 0.000 1.017 145 R CA 0.769 56.840 56.100 -0.048 0.000 1.010 145 R CB -0.613 29.669 30.300 -0.031 0.000 0.900 145 R HN 0.889 nan 8.270 nan 0.000 0.469 146 G N 0.152 108.917 108.800 -0.058 0.000 2.141 146 G HA2 -0.194 3.774 3.960 0.013 0.000 0.164 146 G HA3 -0.194 3.774 3.960 0.013 0.000 0.164 146 G C -0.271 174.640 174.900 0.019 0.000 1.009 146 G CA -0.133 44.941 45.100 -0.044 0.000 0.677 146 G HN 0.086 nan 8.290 nan 0.000 0.508 147 V N 0.769 120.723 119.914 0.066 0.000 2.483 147 V HA 0.610 4.738 4.120 0.013 0.000 0.295 147 V C 0.854 177.055 176.094 0.177 0.000 1.035 147 V CA -0.901 61.455 62.300 0.094 0.000 0.896 147 V CB 1.959 33.826 31.823 0.074 0.000 0.986 147 V HN 0.239 nan 8.190 nan 0.000 0.447 148 V N 5.425 125.422 119.914 0.139 0.000 2.455 148 V HA 0.262 4.390 4.120 0.013 0.000 0.273 148 V C 0.014 176.162 176.094 0.091 0.000 1.045 148 V CA -0.243 62.141 62.300 0.140 0.000 0.976 148 V CB 1.381 33.266 31.823 0.102 0.000 0.993 148 V HN 0.618 nan 8.190 nan 0.000 0.475 149 V N 6.310 126.253 119.914 0.048 0.000 2.357 149 V HA 0.481 4.609 4.120 0.013 0.000 0.284 149 V C -0.139 175.955 176.094 -0.000 0.000 1.018 149 V CA -0.496 61.819 62.300 0.025 0.000 0.841 149 V CB 1.572 33.405 31.823 0.017 0.000 0.991 149 V HN 0.614 nan 8.190 nan 0.000 0.437 150 V N 3.312 123.242 119.914 0.026 0.000 2.628 150 V HA 0.968 5.096 4.120 0.013 0.000 0.306 150 V C 0.184 176.298 176.094 0.033 0.000 1.045 150 V CA -0.510 61.803 62.300 0.023 0.000 0.905 150 V CB 1.706 33.550 31.823 0.036 0.000 0.997 150 V HN 1.022 nan 8.190 nan 0.000 0.436 151 A N 2.632 125.466 122.820 0.023 0.000 2.515 151 A HA 0.919 5.247 4.320 0.013 0.000 0.298 151 A C -0.191 177.405 177.584 0.021 0.000 1.059 151 A CA -0.336 51.718 52.037 0.028 0.000 0.698 151 A CB 1.603 20.615 19.000 0.021 0.000 1.289 151 A HN 1.573 nan 8.150 nan 0.000 0.404 152 A N 0.782 123.624 122.820 0.036 0.000 2.488 152 A HA 0.515 4.843 4.320 0.013 0.000 0.249 152 A C 1.375 178.960 177.584 0.002 0.000 1.083 152 A CA 0.398 52.459 52.037 0.040 0.000 0.768 152 A CB -0.077 18.964 19.000 0.069 0.000 1.017 152 A HN 2.167 nan 8.150 nan 0.000 0.496 153 A N 2.502 125.316 122.820 -0.010 0.000 1.972 153 A HA 0.427 4.755 4.320 0.013 0.000 0.219 153 A C 1.429 178.976 177.584 -0.062 0.000 1.169 153 A CA 1.599 53.600 52.037 -0.060 0.000 0.635 153 A CB -0.687 18.269 19.000 -0.074 0.000 0.810 153 A HN 2.770 nan 8.150 nan 0.000 0.446 154 G N -1.528 107.267 108.800 -0.009 0.000 2.535 154 G HA2 0.090 4.058 3.960 0.013 0.000 0.662 154 G HA3 0.090 4.058 3.960 0.013 0.000 0.662 154 G C -1.040 173.890 174.900 0.050 0.000 1.417 154 G CA -0.451 44.648 45.100 -0.002 0.000 0.866 154 G HN 0.163 nan 8.290 nan 0.000 0.647 155 N N 0.912 119.650 118.700 0.064 0.000 3.131 155 N HA 0.333 5.081 4.740 0.013 0.000 0.312 155 N C 0.796 176.357 175.510 0.085 0.000 1.433 155 N CA 0.096 53.224 53.050 0.129 0.000 1.141 155 N CB 1.341 39.859 38.487 0.052 0.000 1.431 155 N HN 0.352 nan 8.380 nan 0.000 0.523 156 S N -0.708 115.023 115.700 0.051 0.000 2.523 156 S HA 0.281 4.759 4.470 0.013 0.000 0.217 156 S C 1.139 175.755 174.600 0.027 0.000 0.996 156 S CA 0.150 58.364 58.200 0.024 0.000 0.921 156 S CB 0.394 63.586 63.200 -0.013 0.000 0.829 156 S HN 0.739 nan 8.310 nan 0.000 0.495 157 G N 2.576 111.397 108.800 0.035 0.000 2.641 157 G HA2 -0.269 3.699 3.960 0.013 0.000 0.254 157 G HA3 -0.269 3.699 3.960 0.013 0.000 0.254 157 G C -0.586 174.311 174.900 -0.005 0.000 1.315 157 G CA -0.089 45.023 45.100 0.021 0.000 0.907 157 G HN 0.573 nan 8.290 nan 0.000 0.572 158 N N -0.327 118.387 118.700 0.023 0.000 2.489 158 N HA 0.667 5.415 4.740 0.013 0.000 0.284 158 N C -0.229 175.311 175.510 0.049 0.000 1.158 158 N CA -0.009 53.068 53.050 0.045 0.000 0.965 158 N CB 1.824 40.380 38.487 0.115 0.000 1.195 158 N HN 1.499 nan 8.380 nan 0.000 0.506 159 S N -2.153 113.581 115.700 0.057 0.000 2.417 159 S HA 0.432 4.910 4.470 0.013 0.000 0.189 159 S C 0.154 174.780 174.600 0.044 0.000 1.005 159 S CA -0.807 57.420 58.200 0.044 0.000 1.116 159 S CB -0.438 62.781 63.200 0.031 0.000 1.343 159 S HN 1.018 nan 8.310 nan 0.000 0.406 160 G N 1.828 110.650 108.800 0.036 0.000 2.232 160 G HA2 0.011 3.979 3.960 0.013 0.000 0.240 160 G HA3 0.011 3.979 3.960 0.013 0.000 0.240 160 G C 0.858 175.756 174.900 -0.004 0.000 0.424 160 G CA 0.803 45.910 45.100 0.013 0.000 1.047 160 G HN 1.788 nan 8.290 nan 0.000 0.442 161 S N -0.885 114.791 115.700 -0.039 0.000 1.718 161 S HA -0.256 4.222 4.470 0.013 0.000 0.238 161 S C 1.426 176.096 174.600 0.117 0.000 0.893 161 S CA 1.727 59.887 58.200 -0.066 0.000 1.410 161 S CB -1.553 61.612 63.200 -0.058 0.000 1.761 161 S HN 1.508 nan 8.310 nan 0.000 0.531 162 T N 3.896 118.504 114.554 0.092 0.000 2.891 162 T HA 0.099 4.457 4.350 0.013 0.000 0.296 162 T C 0.036 174.805 174.700 0.114 0.000 1.025 162 T CA 0.483 62.634 62.100 0.085 0.000 1.149 162 T CB -0.001 68.894 68.868 0.044 0.000 1.007 162 T HN 0.493 nan 8.240 nan 0.000 0.528 163 N N 2.330 121.057 118.700 0.046 0.000 2.444 163 N HA 0.100 4.848 4.740 0.013 0.000 0.271 163 N C 0.646 176.090 175.510 -0.109 0.000 1.069 163 N CA -0.500 52.502 53.050 -0.080 0.000 0.965 163 N CB 0.969 39.400 38.487 -0.094 0.000 1.092 163 N HN 0.663 nan 8.380 nan 0.000 0.476 164 T N 1.183 115.639 114.554 -0.164 0.000 3.248 164 T HA 0.300 4.658 4.350 0.013 0.000 0.271 164 T C 0.651 175.250 174.700 -0.168 0.000 1.005 164 T CA -0.543 61.478 62.100 -0.131 0.000 0.902 164 T CB -0.372 68.440 68.868 -0.094 0.000 1.102 164 T HN 0.334 nan 8.240 nan 0.000 0.548 165 I N 2.580 123.013 120.570 -0.229 0.000 2.441 165 I HA 0.468 4.646 4.170 0.013 0.000 0.287 165 I C 1.165 177.084 176.117 -0.330 0.000 1.049 165 I CA -0.335 60.807 61.300 -0.263 0.000 1.381 165 I CB 0.503 38.323 38.000 -0.300 0.000 1.409 165 I HN 0.330 nan 8.210 nan 0.000 0.523 166 G N 5.702 114.330 108.800 -0.286 0.000 2.557 166 G HA2 0.481 4.449 3.960 0.013 0.000 0.302 166 G HA3 0.481 4.449 3.960 0.013 0.000 0.302 166 G C -1.258 173.355 174.900 -0.479 0.000 1.311 166 G CA -0.369 44.543 45.100 -0.313 0.000 1.030 166 G HN 0.425 nan 8.290 nan 0.000 0.509 167 Y N -0.366 119.851 120.300 -0.138 0.000 2.419 167 Y HA 0.355 4.914 4.550 0.014 0.000 0.328 167 Y C -1.143 174.718 175.900 -0.066 0.000 1.162 167 Y CA -2.027 55.946 58.100 -0.211 0.000 1.174 167 Y CB 2.253 40.589 38.460 -0.206 0.000 1.228 167 Y HN 0.302 nan 8.280 nan 0.000 0.473 168 P HA -0.002 nan 4.420 nan 0.000 0.245 168 P C 0.862 178.111 177.300 -0.085 0.000 1.212 168 P CA 0.910 64.055 63.100 0.074 0.000 0.774 168 P CB 0.041 31.901 31.700 0.266 0.000 0.999 169 A N 1.183 123.926 122.820 -0.127 0.000 1.986 169 A HA -0.208 4.120 4.320 0.013 0.000 0.220 169 A C 2.260 179.708 177.584 -0.226 0.000 1.171 169 A CA 1.640 53.591 52.037 -0.144 0.000 0.640 169 A CB -1.172 17.746 19.000 -0.137 0.000 0.811 169 A HN 0.141 nan 8.150 nan 0.000 0.451 170 K N -1.644 118.490 120.400 -0.444 0.000 2.442 170 K HA -0.044 4.284 4.320 0.013 0.000 0.198 170 K C -0.527 175.937 176.600 -0.227 0.000 1.042 170 K CA 0.094 56.104 56.287 -0.463 0.000 0.958 170 K CB -0.144 31.825 32.500 -0.885 0.000 0.766 170 K HN 0.529 nan 8.250 nan 0.000 0.474 171 Y N 1.252 121.558 120.300 0.011 0.000 2.326 171 Y HA -0.044 4.516 4.550 0.017 0.000 0.333 171 Y C 1.283 177.171 175.900 -0.019 0.000 1.240 171 Y CA -0.877 57.249 58.100 0.044 0.000 1.365 171 Y CB 0.537 39.042 38.460 0.075 0.000 1.289 171 Y HN -0.004 nan 8.280 nan 0.000 0.548 172 D N 0.217 120.724 120.400 0.179 0.000 2.178 172 D HA -0.123 4.525 4.640 0.013 0.000 0.202 172 D C 1.418 177.697 176.300 -0.035 0.000 0.974 172 D CA 1.403 55.441 54.000 0.062 0.000 0.841 172 D CB -0.044 40.803 40.800 0.079 0.000 0.953 172 D HN 0.438 nan 8.370 nan 0.000 0.478 173 S N -0.011 115.676 115.700 -0.021 0.000 2.607 173 S HA 0.052 4.530 4.470 0.013 0.000 0.224 173 S C 0.709 175.097 174.600 -0.353 0.000 0.969 173 S CA -0.013 58.042 58.200 -0.242 0.000 0.927 173 S CB 0.543 63.751 63.200 0.014 0.000 0.772 173 S HN -0.014 nan 8.310 nan 0.000 0.533 174 V N 1.972 121.798 119.914 -0.146 0.000 2.656 174 V HA 0.422 4.550 4.120 0.013 0.000 0.307 174 V C -0.315 175.718 176.094 -0.101 0.000 1.051 174 V CA -0.967 61.273 62.300 -0.101 0.000 0.893 174 V CB 1.844 33.683 31.823 0.027 0.000 0.999 174 V HN 0.208 nan 8.190 nan 0.000 0.426 175 I N 3.599 124.115 120.570 -0.091 0.000 2.396 175 I HA 0.472 4.650 4.170 0.013 0.000 0.289 175 I C 0.746 176.838 176.117 -0.042 0.000 1.056 175 I CA 0.051 61.314 61.300 -0.061 0.000 1.365 175 I CB 1.098 39.076 38.000 -0.037 0.000 1.407 175 I HN 0.717 nan 8.210 nan 0.000 0.509 176 A N 7.324 130.112 122.820 -0.053 0.000 2.269 176 A HA 0.599 4.927 4.320 0.013 0.000 0.302 176 A C -0.276 177.284 177.584 -0.040 0.000 1.266 176 A CA -0.412 51.588 52.037 -0.061 0.000 0.894 176 A CB 0.375 19.314 19.000 -0.103 0.000 1.147 176 A HN 0.502 nan 8.150 nan 0.000 0.537 177 V N 2.964 122.868 119.914 -0.017 0.000 2.435 177 V HA 0.667 4.795 4.120 0.013 0.000 0.290 177 V C 0.999 177.097 176.094 0.006 0.000 1.030 177 V CA -0.013 62.291 62.300 0.006 0.000 0.881 177 V CB 1.369 33.215 31.823 0.038 0.000 0.983 177 V HN 1.060 nan 8.190 nan 0.000 0.445 178 G N 2.435 111.234 108.800 -0.002 0.000 2.552 178 G HA2 0.764 4.732 3.960 0.013 0.000 0.318 178 G HA3 0.764 4.732 3.960 0.013 0.000 0.318 178 G C -0.728 174.183 174.900 0.018 0.000 1.240 178 G CA -0.339 44.753 45.100 -0.013 0.000 1.002 178 G HN 1.098 nan 8.290 nan 0.000 0.493 179 A N -0.821 121.993 122.820 -0.009 0.000 2.355 179 A HA 0.771 5.099 4.320 0.013 0.000 0.317 179 A C -0.230 177.314 177.584 -0.067 0.000 1.094 179 A CA -0.464 51.576 52.037 0.006 0.000 0.764 179 A CB 1.536 20.602 19.000 0.111 0.000 1.230 179 A HN 1.835 nan 8.150 nan 0.000 0.448 180 V N -0.047 119.869 119.914 0.003 0.000 3.046 180 V HA 0.832 4.960 4.120 0.013 0.000 0.316 180 V C -0.436 175.692 176.094 0.056 0.000 1.104 180 V CA -0.802 61.504 62.300 0.011 0.000 1.006 180 V CB 1.657 33.511 31.823 0.051 0.000 1.058 180 V HN 0.956 nan 8.190 nan 0.000 0.440 181 D N 0.947 121.362 120.400 0.024 0.000 2.507 181 D HA 0.340 4.988 4.640 0.013 0.000 0.280 181 D C 1.349 177.607 176.300 -0.070 0.000 1.219 181 D CA 0.123 54.132 54.000 0.015 0.000 1.085 181 D CB 0.479 41.254 40.800 -0.043 0.000 1.134 181 D HN 0.716 nan 8.370 nan 0.000 0.583 182 S N -1.368 114.081 115.700 -0.418 0.000 2.474 182 S HA -0.116 4.362 4.470 0.013 0.000 0.235 182 S C 1.064 175.519 174.600 -0.243 0.000 0.997 182 S CA 0.292 58.077 58.200 -0.692 0.000 0.949 182 S CB -0.530 61.980 63.200 -1.150 0.000 0.766 182 S HN 0.404 nan 8.310 nan 0.000 0.517 183 N N 0.944 119.552 118.700 -0.154 0.000 2.398 183 N HA 0.147 4.895 4.740 0.013 0.000 0.188 183 N C 0.454 175.941 175.510 -0.039 0.000 1.122 183 N CA 0.698 53.699 53.050 -0.081 0.000 0.866 183 N CB 0.326 38.772 38.487 -0.068 0.000 0.970 183 N HN 0.436 nan 8.380 nan 0.000 0.462 184 S N -0.381 115.307 115.700 -0.021 0.000 3.018 184 S HA -0.183 4.295 4.470 0.013 0.000 0.274 184 S C -0.385 174.228 174.600 0.022 0.000 1.300 184 S CA 0.300 58.506 58.200 0.010 0.000 1.179 184 S CB -1.916 61.285 63.200 0.001 0.000 1.427 184 S HN 0.579 nan 8.310 nan 0.000 0.668 185 N N 1.387 120.096 118.700 0.015 0.000 2.518 185 N HA 0.372 5.120 4.740 0.013 0.000 0.283 185 N C -0.149 175.389 175.510 0.046 0.000 1.119 185 N CA -0.592 52.486 53.050 0.047 0.000 0.983 185 N CB 0.534 39.029 38.487 0.013 0.000 1.139 185 N HN 0.437 nan 8.380 nan 0.000 0.465 186 R N 1.691 122.259 120.500 0.114 0.000 2.538 186 R HA 0.166 4.514 4.340 0.013 0.000 0.282 186 R C -0.484 175.724 176.300 -0.155 0.000 1.009 186 R CA -0.416 55.666 56.100 -0.031 0.000 1.063 186 R CB 0.268 30.471 30.300 -0.161 0.000 0.945 186 R HN 0.580 nan 8.270 nan 0.000 0.414 187 A N 3.490 126.126 122.820 -0.307 0.000 2.425 187 A HA 0.110 4.438 4.320 0.013 0.000 0.249 187 A C 1.418 178.667 177.584 -0.557 0.000 1.084 187 A CA 0.123 51.840 52.037 -0.532 0.000 0.781 187 A CB 0.574 18.935 19.000 -1.066 0.000 1.019 187 A HN 1.062 nan 8.150 nan 0.000 0.490 188 S N 1.621 117.116 115.700 -0.342 0.000 2.420 188 S HA -0.248 4.230 4.470 0.013 0.000 0.237 188 S C 1.204 175.741 174.600 -0.105 0.000 1.023 188 S CA 2.053 60.162 58.200 -0.151 0.000 0.991 188 S CB -0.853 62.340 63.200 -0.012 0.000 0.792 188 S HN 1.200 nan 8.310 nan 0.000 0.488 189 F N 1.103 121.056 119.950 0.005 0.000 2.797 189 F HA 0.525 5.056 4.527 0.005 0.000 0.302 189 F C 0.922 176.712 175.800 -0.017 0.000 1.130 189 F CA -0.706 57.292 58.000 -0.002 0.000 1.387 189 F CB -0.959 38.044 39.000 0.005 0.000 1.107 189 F HN 0.046 nan 8.300 nan 0.000 0.577 190 S N 1.162 116.750 115.700 -0.186 0.000 2.533 190 S HA 0.189 4.667 4.470 0.013 0.000 0.282 190 S C 0.540 175.092 174.600 -0.080 0.000 1.304 190 S CA -0.378 57.761 58.200 -0.102 0.000 1.063 190 S CB 0.200 63.269 63.200 -0.218 0.000 0.881 190 S HN 0.366 nan 8.310 nan 0.000 0.493 191 S N 2.291 117.950 115.700 -0.069 0.000 2.585 191 S HA 0.401 4.879 4.470 0.013 0.000 0.273 191 S C -0.174 174.280 174.600 -0.243 0.000 1.339 191 S CA -0.651 57.471 58.200 -0.129 0.000 1.028 191 S CB 0.714 63.841 63.200 -0.123 0.000 0.906 191 S HN 0.698 nan 8.310 nan 0.000 0.528 192 V N -0.497 119.210 119.914 -0.344 0.000 2.823 192 V HA 1.085 5.213 4.120 0.013 0.000 0.312 192 V C 0.135 175.680 176.094 -0.915 0.000 1.072 192 V CA -0.405 61.505 62.300 -0.650 0.000 0.937 192 V CB 1.155 32.600 31.823 -0.630 0.000 1.013 192 V HN 1.116 nan 8.190 nan 0.000 0.430 193 G N 1.005 109.007 108.800 -1.331 0.000 2.340 193 G HA2 0.612 4.580 3.960 0.013 0.000 0.300 193 G HA3 0.612 4.580 3.960 0.013 0.000 0.300 193 G C 0.268 174.768 174.900 -0.667 0.000 1.488 193 G CA 0.014 44.485 45.100 -1.048 0.000 0.878 193 G HN 1.524 nan 8.290 nan 0.000 0.618 194 A N -0.346 122.270 122.820 -0.339 0.000 1.986 194 A HA 0.002 4.330 4.320 0.013 0.000 0.220 194 A C 1.871 179.376 177.584 -0.131 0.000 1.171 194 A CA 2.568 54.525 52.037 -0.134 0.000 0.640 194 A CB -0.350 18.634 19.000 -0.027 0.000 0.811 194 A HN 0.710 nan 8.150 nan 0.000 0.451 195 E N -0.823 119.275 120.200 -0.171 0.000 2.427 195 E HA 0.077 4.435 4.350 0.013 0.000 0.196 195 E C 0.314 176.829 176.600 -0.141 0.000 1.028 195 E CA -0.265 56.051 56.400 -0.139 0.000 0.864 195 E CB -0.242 29.359 29.700 -0.164 0.000 0.813 195 E HN 0.447 nan 8.360 nan 0.000 0.514 196 L N 1.283 122.395 121.223 -0.185 0.000 2.578 196 L HA -0.086 4.262 4.340 0.013 0.000 0.279 196 L C 1.020 177.842 176.870 -0.081 0.000 1.227 196 L CA 1.067 55.815 54.840 -0.154 0.000 0.900 196 L CB 0.525 42.461 42.059 -0.205 0.000 1.144 196 L HN 0.044 nan 8.230 nan 0.000 0.496 197 E N 2.799 122.966 120.200 -0.055 0.000 2.279 197 E HA 0.198 4.556 4.350 0.013 0.000 0.199 197 E C -0.497 176.105 176.600 0.003 0.000 0.893 197 E CA 0.650 57.037 56.400 -0.021 0.000 0.978 197 E CB 0.795 30.481 29.700 -0.023 0.000 0.964 197 E HN 0.559 nan 8.360 nan 0.000 0.486 198 V N -1.668 118.248 119.914 0.004 0.000 3.206 198 V HA 0.553 4.681 4.120 0.013 0.000 0.305 198 V C -0.809 175.300 176.094 0.025 0.000 1.257 198 V CA -1.182 61.132 62.300 0.023 0.000 1.057 198 V CB 1.991 33.831 31.823 0.028 0.000 1.075 198 V HN -0.054 nan 8.190 nan 0.000 0.443 199 M N 1.347 120.970 119.600 0.038 0.000 2.664 199 M HA 0.981 5.469 4.480 0.013 0.000 0.314 199 M C -0.161 176.155 176.300 0.027 0.000 1.200 199 M CA -0.374 54.950 55.300 0.039 0.000 0.916 199 M CB 1.768 34.411 32.600 0.072 0.000 1.717 199 M HN 1.418 nan 8.290 nan 0.000 0.470 200 A N 1.458 124.287 122.820 0.015 0.000 2.608 200 A HA 0.793 5.121 4.320 0.013 0.000 0.292 200 A C -2.908 174.627 177.584 -0.081 0.000 1.066 200 A CA -1.245 50.767 52.037 -0.042 0.000 0.676 200 A CB 1.048 20.052 19.000 0.006 0.000 1.277 200 A HN 0.503 nan 8.150 nan 0.000 0.413 201 P HA 0.210 nan 4.420 nan 0.000 0.260 201 P C 0.781 178.089 177.300 0.014 0.000 1.185 201 P CA 1.233 64.234 63.100 -0.165 0.000 0.763 201 P CB 0.644 32.025 31.700 -0.532 0.000 0.776 202 G N 2.115 111.025 108.800 0.182 0.000 2.989 202 G HA2 0.406 4.374 3.960 0.013 0.000 0.221 202 G HA3 0.406 4.374 3.960 0.013 0.000 0.221 202 G C 0.077 175.217 174.900 0.400 0.000 1.050 202 G CA 0.254 45.525 45.100 0.286 0.000 0.913 202 G HN 0.679 nan 8.290 nan 0.000 0.587 203 A N -0.127 122.929 122.820 0.393 0.000 2.324 203 A HA 0.647 4.975 4.320 0.013 0.000 0.330 203 A C 1.231 179.028 177.584 0.354 0.000 1.165 203 A CA 0.246 52.521 52.037 0.398 0.000 0.813 203 A CB 0.582 19.774 19.000 0.320 0.000 1.197 203 A HN 1.626 nan 8.150 nan 0.000 0.484 204 G N 0.753 109.715 108.800 0.271 0.000 2.356 204 G HA2 -0.108 3.860 3.960 0.013 0.000 0.296 204 G HA3 -0.108 3.860 3.960 0.013 0.000 0.296 204 G C 0.062 175.190 174.900 0.382 0.000 1.022 204 G CA 0.359 45.618 45.100 0.264 0.000 0.961 204 G HN 1.303 nan 8.290 nan 0.000 0.510 205 V N 0.748 120.865 119.914 0.339 0.000 2.432 205 V HA 0.353 4.481 4.120 0.013 0.000 0.271 205 V C 0.325 176.661 176.094 0.403 0.000 1.046 205 V CA -0.818 61.680 62.300 0.330 0.000 0.945 205 V CB 1.023 33.033 31.823 0.312 0.000 0.992 205 V HN 0.333 nan 8.190 nan 0.000 0.471 206 Y N 4.716 125.111 120.300 0.158 0.000 2.350 206 Y HA 0.602 5.157 4.550 0.010 0.000 0.340 206 Y C 0.371 176.258 175.900 -0.022 0.000 1.006 206 Y CA 0.240 58.414 58.100 0.124 0.000 1.166 206 Y CB 1.343 39.860 38.460 0.095 0.000 1.168 206 Y HN 0.702 nan 8.280 nan 0.000 0.502 207 S N 2.619 118.048 115.700 -0.451 0.000 2.688 207 S HA 0.524 5.002 4.470 0.013 0.000 0.275 207 S C -0.998 173.335 174.600 -0.446 0.000 1.175 207 S CA -0.414 57.407 58.200 -0.632 0.000 0.818 207 S CB 0.605 63.170 63.200 -1.058 0.000 1.157 207 S HN 0.769 nan 8.310 nan 0.000 0.482 208 T N 0.855 115.212 114.554 -0.329 0.000 2.932 208 T HA 0.429 4.787 4.350 0.013 0.000 0.312 208 T C -0.877 173.756 174.700 -0.112 0.000 1.071 208 T CA 0.189 62.089 62.100 -0.333 0.000 1.128 208 T CB 0.167 68.605 68.868 -0.718 0.000 0.984 208 T HN 0.528 nan 8.240 nan 0.000 0.549 209 Y N 1.981 122.171 120.300 -0.183 0.000 2.504 209 Y HA 0.428 4.986 4.550 0.013 0.000 0.344 209 Y C -2.680 173.225 175.900 0.008 0.000 1.023 209 Y CA -2.612 55.472 58.100 -0.027 0.000 1.020 209 Y CB 2.103 40.582 38.460 0.032 0.000 1.282 209 Y HN 0.526 nan 8.280 nan 0.000 0.454 210 P HA -0.062 nan 4.420 nan 0.000 0.260 210 P C -0.315 176.913 177.300 -0.120 0.000 1.147 210 P CA 2.014 64.966 63.100 -0.246 0.000 0.758 210 P CB 0.091 31.556 31.700 -0.392 0.000 0.744 211 T N 1.425 115.904 114.554 -0.124 0.000 4.141 211 T HA -0.213 4.145 4.350 0.013 0.000 0.352 211 T C 0.210 174.782 174.700 -0.213 0.000 0.756 211 T CA 0.700 62.714 62.100 -0.145 0.000 1.958 211 T CB -2.716 66.097 68.868 -0.091 0.000 1.848 211 T HN 0.836 nan 8.240 nan 0.000 0.872 212 N N -1.802 116.638 118.700 -0.433 0.000 3.158 212 N HA -0.121 4.627 4.740 0.013 0.000 0.245 212 N C -0.073 175.084 175.510 -0.588 0.000 1.123 212 N CA 0.780 53.377 53.050 -0.755 0.000 0.791 212 N CB -0.931 37.317 38.487 -0.397 0.000 1.117 212 N HN 0.666 nan 8.380 nan 0.000 0.545 213 T N -0.993 113.263 114.554 -0.497 0.000 2.645 213 T HA 0.762 5.120 4.350 0.013 0.000 0.273 213 T C -1.943 172.307 174.700 -0.751 0.000 0.960 213 T CA -0.261 61.589 62.100 -0.416 0.000 1.051 213 T CB 1.019 69.865 68.868 -0.035 0.000 1.366 213 T HN 0.149 nan 8.240 nan 0.000 0.536 214 Y N -0.448 119.925 120.300 0.121 0.000 2.504 214 Y HA 0.764 5.321 4.550 0.012 0.000 0.344 214 Y C 0.071 175.971 175.900 0.000 0.000 1.023 214 Y CA -0.986 57.068 58.100 -0.077 0.000 1.020 214 Y CB 2.035 40.225 38.460 -0.451 0.000 1.282 214 Y HN 0.861 nan 8.280 nan 0.000 0.454 215 A N 0.465 123.326 122.820 0.068 0.000 2.569 215 A HA 0.911 5.239 4.320 0.013 0.000 0.290 215 A C -1.193 176.578 177.584 0.312 0.000 1.136 215 A CA -0.906 51.187 52.037 0.093 0.000 0.710 215 A CB 1.465 20.187 19.000 -0.463 0.000 1.303 215 A HN 0.562 nan 8.150 nan 0.000 0.413 216 T N 1.149 115.833 114.554 0.217 0.000 2.797 216 T HA 0.622 4.980 4.350 0.013 0.000 0.279 216 T C -1.039 173.655 174.700 -0.011 0.000 0.991 216 T CA -0.201 62.043 62.100 0.240 0.000 0.979 216 T CB 0.763 69.758 68.868 0.212 0.000 0.943 216 T HN 0.377 nan 8.240 nan 0.000 0.444 217 L N 3.317 124.500 121.223 -0.067 0.000 2.350 217 L HA 0.624 4.972 4.340 0.013 0.000 0.260 217 L C -0.450 176.383 176.870 -0.061 0.000 1.015 217 L CA -0.874 53.845 54.840 -0.200 0.000 0.821 217 L CB 2.277 44.021 42.059 -0.525 0.000 1.370 217 L HN 0.504 nan 8.230 nan 0.000 0.416 218 N N 0.367 118.994 118.700 -0.121 0.000 2.370 218 N HA 0.876 5.624 4.740 0.013 0.000 0.303 218 N C -0.317 174.981 175.510 -0.354 0.000 1.103 218 N CA -0.069 52.883 53.050 -0.163 0.000 0.848 218 N CB 2.188 40.499 38.487 -0.293 0.000 1.235 218 N HN 0.789 nan 8.380 nan 0.000 0.496 219 G N -1.195 107.416 108.800 -0.315 0.000 2.326 219 G HA2 -0.050 3.918 3.960 0.013 0.000 0.413 219 G HA3 -0.050 3.918 3.960 0.013 0.000 0.413 219 G C 0.332 175.373 174.900 0.234 0.000 1.444 219 G CA -0.086 44.904 45.100 -0.183 0.000 1.002 219 G HN 0.505 nan 8.290 nan 0.000 0.649 220 T N -1.888 112.813 114.554 0.247 0.000 3.118 220 T HA 0.125 4.483 4.350 0.013 0.000 0.260 220 T C 2.169 176.954 174.700 0.141 0.000 1.139 220 T CA 1.918 64.140 62.100 0.204 0.000 1.085 220 T CB 0.125 69.085 68.868 0.153 0.000 0.934 220 T HN 0.535 nan 8.240 nan 0.000 0.518 221 S N 0.904 116.679 115.700 0.126 0.000 2.428 221 S HA 0.129 4.607 4.470 0.013 0.000 0.230 221 S C 1.667 176.304 174.600 0.062 0.000 1.014 221 S CA 0.853 59.121 58.200 0.114 0.000 0.957 221 S CB -0.305 63.010 63.200 0.192 0.000 0.784 221 S HN 0.390 nan 8.310 nan 0.000 0.499 222 M N 0.474 120.134 119.600 0.101 0.000 2.466 222 M HA 0.303 4.791 4.480 0.013 0.000 0.265 222 M C 2.077 178.524 176.300 0.245 0.000 1.122 222 M CA 0.620 56.008 55.300 0.147 0.000 1.157 222 M CB -0.486 32.228 32.600 0.190 0.000 1.352 222 M HN 0.266 nan 8.290 nan 0.000 0.464 223 A N -1.100 121.861 122.820 0.235 0.000 1.872 223 A HA -0.114 4.214 4.320 0.013 0.000 0.214 223 A C 2.326 180.041 177.584 0.219 0.000 1.187 223 A CA 1.949 54.135 52.037 0.249 0.000 0.614 223 A CB -1.106 17.986 19.000 0.154 0.000 0.826 223 A HN 0.392 nan 8.150 nan 0.000 0.442 224 S N 0.031 115.815 115.700 0.139 0.000 2.368 224 S HA -0.129 4.349 4.470 0.013 0.000 0.226 224 S C -0.212 174.436 174.600 0.079 0.000 1.044 224 S CA 1.927 60.184 58.200 0.095 0.000 1.062 224 S CB -0.885 62.360 63.200 0.075 0.000 0.931 224 S HN 0.519 nan 8.310 nan 0.000 0.440 225 P HA -0.100 nan 4.420 nan 0.000 0.221 225 P C 0.520 177.785 177.300 -0.058 0.000 1.145 225 P CA 1.382 64.463 63.100 -0.031 0.000 0.795 225 P CB -0.274 31.366 31.700 -0.099 0.000 0.775 226 H N -0.851 118.226 119.070 0.012 0.000 2.389 226 H HA -0.039 4.523 4.556 0.011 0.000 0.299 226 H C 1.969 177.307 175.328 0.016 0.000 1.081 226 H CA 1.131 57.182 56.048 0.005 0.000 1.345 226 H CB -0.450 29.313 29.762 0.002 0.000 1.393 226 H HN -0.105 nan 8.280 nan 0.000 0.520 227 V N 0.277 120.278 119.914 0.146 0.000 2.488 227 V HA -0.151 3.977 4.120 0.013 0.000 0.246 227 V C 2.467 178.600 176.094 0.066 0.000 1.046 227 V CA 1.386 63.741 62.300 0.092 0.000 1.053 227 V CB -0.704 31.163 31.823 0.074 0.000 0.679 227 V HN 0.538 nan 8.190 nan 0.000 0.458 228 A N 0.665 123.518 122.820 0.056 0.000 1.969 228 A HA -0.029 4.299 4.320 0.013 0.000 0.218 228 A C 2.362 179.971 177.584 0.042 0.000 1.169 228 A CA 1.745 53.810 52.037 0.047 0.000 0.635 228 A CB -0.970 18.055 19.000 0.042 0.000 0.810 228 A HN 0.514 nan 8.150 nan 0.000 0.445 229 G N -0.662 108.156 108.800 0.030 0.000 2.421 229 G HA2 0.100 4.068 3.960 0.013 0.000 0.217 229 G HA3 0.100 4.068 3.960 0.013 0.000 0.217 229 G C 1.679 176.604 174.900 0.042 0.000 1.143 229 G CA 1.200 46.314 45.100 0.023 0.000 0.784 229 G HN 0.708 nan 8.290 nan 0.000 0.541 230 A N 1.393 124.246 122.820 0.054 0.000 1.873 230 A HA 0.290 4.618 4.320 0.013 0.000 0.215 230 A C 2.836 180.449 177.584 0.048 0.000 1.186 230 A CA 2.197 54.268 52.037 0.055 0.000 0.616 230 A CB -0.921 18.117 19.000 0.063 0.000 0.823 230 A HN 0.755 nan 8.150 nan 0.000 0.442 231 A N -0.063 122.787 122.820 0.051 0.000 1.908 231 A HA 0.073 4.401 4.320 0.013 0.000 0.218 231 A C 2.497 180.110 177.584 0.048 0.000 1.181 231 A CA 2.365 54.433 52.037 0.052 0.000 0.627 231 A CB -1.049 17.985 19.000 0.057 0.000 0.818 231 A HN 1.124 nan 8.150 nan 0.000 0.445 232 A N -0.504 122.345 122.820 0.049 0.000 1.933 232 A HA -0.009 4.319 4.320 0.013 0.000 0.218 232 A C 2.174 179.786 177.584 0.047 0.000 1.175 232 A CA 1.439 53.507 52.037 0.051 0.000 0.628 232 A CB -0.509 18.522 19.000 0.052 0.000 0.814 232 A HN 0.482 nan 8.150 nan 0.000 0.444 233 L N -0.833 120.417 121.223 0.044 0.000 2.056 233 L HA -0.133 4.215 4.340 0.013 0.000 0.207 233 L C 2.448 179.315 176.870 -0.006 0.000 1.078 233 L CA 1.185 56.051 54.840 0.042 0.000 0.749 233 L CB -0.479 41.610 42.059 0.049 0.000 0.901 233 L HN 0.361 nan 8.230 nan 0.000 0.433 234 I N -0.640 119.927 120.570 -0.005 0.000 2.361 234 I HA -0.298 3.880 4.170 0.013 0.000 0.251 234 I C 2.260 178.359 176.117 -0.030 0.000 1.133 234 I CA 0.891 62.175 61.300 -0.026 0.000 1.413 234 I CB -0.062 37.955 38.000 0.028 0.000 1.073 234 I HN 0.208 nan 8.210 nan 0.000 0.424 235 L N 0.287 121.514 121.223 0.008 0.000 2.179 235 L HA -0.099 4.249 4.340 0.013 0.000 0.208 235 L C 2.689 179.566 176.870 0.012 0.000 1.096 235 L CA 1.778 56.633 54.840 0.024 0.000 0.779 235 L CB -0.804 41.280 42.059 0.042 0.000 0.922 235 L HN 0.301 nan 8.230 nan 0.000 0.443 236 S N -2.124 113.584 115.700 0.014 0.000 2.522 236 S HA -0.118 4.360 4.470 0.013 0.000 0.227 236 S C 1.933 176.551 174.600 0.030 0.000 0.986 236 S CA 0.521 58.759 58.200 0.064 0.000 0.929 236 S CB -0.148 63.128 63.200 0.127 0.000 0.769 236 S HN 0.400 nan 8.310 nan 0.000 0.529 237 K N 0.505 120.755 120.400 -0.249 0.000 2.308 237 K HA 0.139 4.467 4.320 0.013 0.000 0.197 237 K C -0.336 175.868 176.600 -0.660 0.000 1.049 237 K CA 0.430 56.254 56.287 -0.771 0.000 0.991 237 K CB 0.256 31.970 32.500 -1.310 0.000 0.836 237 K HN 0.542 nan 8.250 nan 0.000 0.500 238 H N 0.169 119.165 119.070 -0.124 0.000 2.538 238 H HA 0.155 4.719 4.556 0.013 0.000 0.239 238 H C -2.195 173.116 175.328 -0.028 0.000 1.401 238 H CA -1.672 54.334 56.048 -0.070 0.000 1.499 238 H CB 1.433 31.149 29.762 -0.077 0.000 1.624 238 H HN 0.089 nan 8.280 nan 0.000 0.524 239 P HA -0.131 nan 4.420 nan 0.000 0.239 239 P C 0.382 177.714 177.300 0.052 0.000 1.184 239 P CA 0.875 64.011 63.100 0.060 0.000 0.760 239 P CB 0.059 31.790 31.700 0.051 0.000 0.884 240 N N -0.738 117.998 118.700 0.060 0.000 2.422 240 N HA 0.008 4.756 4.740 0.013 0.000 0.181 240 N C 0.560 176.079 175.510 0.016 0.000 1.080 240 N CA -0.088 52.980 53.050 0.030 0.000 0.893 240 N CB -0.675 37.824 38.487 0.019 0.000 0.973 240 N HN 0.076 nan 8.380 nan 0.000 0.456 241 L N 1.496 122.736 121.223 0.029 0.000 2.439 241 L HA 0.199 4.547 4.340 0.013 0.000 0.269 241 L C 0.593 177.471 176.870 0.014 0.000 1.179 241 L CA -0.771 54.078 54.840 0.016 0.000 0.828 241 L CB 0.764 42.843 42.059 0.032 0.000 1.106 241 L HN 0.186 nan 8.230 nan 0.000 0.467 242 S N 1.008 116.709 115.700 0.002 0.000 2.652 242 S HA 0.516 4.994 4.470 0.013 0.000 0.270 242 S C 1.066 175.676 174.600 0.016 0.000 1.243 242 S CA -0.325 57.870 58.200 -0.009 0.000 0.999 242 S CB 1.556 64.734 63.200 -0.036 0.000 0.973 242 S HN 0.700 nan 8.310 nan 0.000 0.544 243 A N 1.973 124.802 122.820 0.015 0.000 1.873 243 A HA -0.140 4.188 4.320 0.013 0.000 0.218 243 A C 2.435 180.121 177.584 0.170 0.000 1.193 243 A CA 2.460 54.559 52.037 0.103 0.000 0.629 243 A CB -1.861 17.221 19.000 0.137 0.000 0.826 243 A HN 1.354 nan 8.150 nan 0.000 0.447 244 S N -0.634 115.130 115.700 0.106 0.000 2.419 244 S HA -0.253 4.225 4.470 0.013 0.000 0.235 244 S C 1.913 176.576 174.600 0.105 0.000 1.019 244 S CA 1.518 59.821 58.200 0.171 0.000 0.982 244 S CB -0.507 62.735 63.200 0.070 0.000 0.789 244 S HN 0.702 nan 8.310 nan 0.000 0.490 245 Q N 0.425 120.260 119.800 0.058 0.000 2.083 245 Q HA 0.030 4.378 4.340 0.013 0.000 0.198 245 Q C 2.405 178.436 176.000 0.051 0.000 0.969 245 Q CA 1.388 57.214 55.803 0.040 0.000 0.838 245 Q CB -0.347 28.400 28.738 0.014 0.000 0.900 245 Q HN 0.498 nan 8.270 nan 0.000 0.436 246 V N 1.021 120.974 119.914 0.065 0.000 2.295 246 V HA -0.290 3.838 4.120 0.013 0.000 0.246 246 V C 2.366 178.503 176.094 0.072 0.000 1.049 246 V CA 1.990 64.330 62.300 0.068 0.000 1.024 246 V CB -0.585 31.282 31.823 0.074 0.000 0.648 246 V HN 0.325 nan 8.190 nan 0.000 0.447 247 R N 0.526 121.082 120.500 0.093 0.000 2.094 247 R HA -0.273 4.075 4.340 0.013 0.000 0.239 247 R C 2.220 178.560 176.300 0.066 0.000 1.137 247 R CA 2.507 58.658 56.100 0.085 0.000 0.943 247 R CB -0.479 29.894 30.300 0.122 0.000 0.850 247 R HN 0.604 nan 8.270 nan 0.000 0.433 248 N N 0.218 118.960 118.700 0.070 0.000 2.166 248 N HA -0.141 4.607 4.740 0.013 0.000 0.186 248 N C 1.633 177.170 175.510 0.045 0.000 1.019 248 N CA 1.351 54.434 53.050 0.055 0.000 0.856 248 N CB 0.021 38.539 38.487 0.051 0.000 0.993 248 N HN 0.203 nan 8.380 nan 0.000 0.426 249 R N -0.068 120.459 120.500 0.044 0.000 2.096 249 R HA -0.063 4.285 4.340 0.013 0.000 0.235 249 R C 2.086 178.411 176.300 0.042 0.000 1.127 249 R CA 0.909 57.032 56.100 0.040 0.000 0.968 249 R CB -0.482 29.843 30.300 0.042 0.000 0.861 249 R HN 0.365 nan 8.270 nan 0.000 0.440 250 L N 0.435 121.686 121.223 0.045 0.000 2.027 250 L HA -0.156 4.192 4.340 0.013 0.000 0.206 250 L C 2.532 179.428 176.870 0.043 0.000 1.074 250 L CA 1.611 56.478 54.840 0.044 0.000 0.745 250 L CB -0.353 41.733 42.059 0.045 0.000 0.898 250 L HN 0.246 nan 8.230 nan 0.000 0.433 251 S N -2.091 113.635 115.700 0.043 0.000 2.425 251 S HA -0.056 4.422 4.470 0.013 0.000 0.225 251 S C 2.031 176.661 174.600 0.050 0.000 1.024 251 S CA 0.733 58.961 58.200 0.046 0.000 0.951 251 S CB -0.099 63.127 63.200 0.043 0.000 0.796 251 S HN 0.225 nan 8.310 nan 0.000 0.498 252 S N 2.181 117.908 115.700 0.046 0.000 2.399 252 S HA -0.075 4.403 4.470 0.013 0.000 0.231 252 S C 2.024 176.650 174.600 0.043 0.000 1.022 252 S CA 1.692 59.918 58.200 0.043 0.000 0.983 252 S CB -0.623 62.598 63.200 0.035 0.000 0.803 252 S HN 0.914 nan 8.310 nan 0.000 0.480 253 T N -0.503 114.076 114.554 0.042 0.000 3.069 253 T HA 0.585 4.943 4.350 0.013 0.000 0.252 253 T C 0.514 175.242 174.700 0.047 0.000 1.053 253 T CA 0.179 62.303 62.100 0.041 0.000 0.964 253 T CB -0.031 68.858 68.868 0.036 0.000 1.005 253 T HN 0.287 nan 8.240 nan 0.000 0.532 254 A N 1.778 124.630 122.820 0.053 0.000 2.520 254 A HA 0.439 4.767 4.320 0.013 0.000 0.235 254 A C 0.600 178.223 177.584 0.065 0.000 1.065 254 A CA -0.073 51.996 52.037 0.053 0.000 0.764 254 A CB -0.223 18.808 19.000 0.053 0.000 1.002 254 A HN 0.376 nan 8.150 nan 0.000 0.502 255 T N 2.614 117.200 114.554 0.052 0.000 2.737 255 T HA 0.252 4.610 4.350 0.013 0.000 0.296 255 T C -0.100 174.639 174.700 0.064 0.000 0.922 255 T CA 0.426 62.561 62.100 0.059 0.000 1.079 255 T CB -0.354 68.534 68.868 0.033 0.000 0.892 255 T HN 0.422 nan 8.240 nan 0.000 0.514 256 Y N 3.922 124.201 120.300 -0.035 0.000 2.712 256 Y HA 0.075 4.635 4.550 0.017 0.000 0.333 256 Y C 0.653 176.473 175.900 -0.133 0.000 1.225 256 Y CA 0.293 58.356 58.100 -0.061 0.000 1.499 256 Y CB 0.272 38.703 38.460 -0.048 0.000 1.288 256 Y HN 0.641 nan 8.280 nan 0.000 0.575 257 L N 4.283 125.072 121.223 -0.723 0.000 2.902 257 L HA 0.461 4.809 4.340 0.013 0.000 0.254 257 L C 0.874 177.065 176.870 -1.131 0.000 1.115 257 L CA 0.499 54.868 54.840 -0.786 0.000 0.947 257 L CB 0.623 42.176 42.059 -0.842 0.000 1.369 257 L HN 0.892 nan 8.230 nan 0.000 0.538 258 G N -0.699 107.300 108.800 -1.335 0.000 2.351 258 G HA2 0.018 3.986 3.960 0.013 0.000 0.279 258 G HA3 0.018 3.986 3.960 0.013 0.000 0.279 258 G C -1.272 173.463 174.900 -0.275 0.000 1.297 258 G CA -0.150 44.536 45.100 -0.690 0.000 0.886 258 G HN -0.213 nan 8.290 nan 0.000 0.493 259 S N -0.020 115.772 115.700 0.154 0.000 2.575 259 S HA 0.285 4.763 4.470 0.013 0.000 0.295 259 S C 2.070 176.872 174.600 0.337 0.000 1.267 259 S CA 1.017 59.382 58.200 0.274 0.000 1.074 259 S CB 0.483 63.885 63.200 0.338 0.000 0.829 259 S HN 2.027 nan 8.310 nan 0.000 0.497 260 S N 5.197 121.038 115.700 0.235 0.000 2.440 260 S HA -0.174 4.304 4.470 0.013 0.000 0.238 260 S C 1.484 176.184 174.600 0.166 0.000 1.010 260 S CA 1.218 59.525 58.200 0.178 0.000 0.972 260 S CB -0.681 62.600 63.200 0.136 0.000 0.774 260 S HN 0.833 nan 8.310 nan 0.000 0.501 261 F N 1.309 121.303 119.950 0.074 0.000 2.216 261 F HA 0.029 4.563 4.527 0.010 0.000 0.300 261 F C 1.658 177.317 175.800 -0.235 0.000 1.085 261 F CA 1.072 59.025 58.000 -0.077 0.000 1.326 261 F CB -0.198 38.751 39.000 -0.086 0.000 1.027 261 F HN 0.184 nan 8.300 nan 0.000 0.497 262 Y N -2.703 117.661 120.300 0.106 0.000 2.503 262 Y HA 0.070 4.625 4.550 0.008 0.000 0.277 262 Y C 0.705 176.292 175.900 -0.522 0.000 1.102 262 Y CA 0.660 58.612 58.100 -0.247 0.000 1.261 262 Y CB -0.163 38.055 38.460 -0.404 0.000 1.096 262 Y HN 0.034 nan 8.280 nan 0.000 0.546 263 Y N -1.371 118.973 120.300 0.074 0.000 2.672 263 Y HA 0.470 5.032 4.550 0.019 0.000 0.252 263 Y C 1.498 177.366 175.900 -0.052 0.000 1.132 263 Y CA -0.434 57.652 58.100 -0.024 0.000 1.228 263 Y CB 0.307 38.716 38.460 -0.084 0.000 1.310 263 Y HN 0.073 nan 8.280 nan 0.000 0.549 264 G N 1.478 110.329 108.800 0.085 0.000 2.596 264 G HA2 -0.348 3.620 3.960 0.013 0.000 0.295 264 G HA3 -0.348 3.620 3.960 0.013 0.000 0.295 264 G C 1.055 175.992 174.900 0.062 0.000 1.240 264 G CA 0.527 45.653 45.100 0.044 0.000 0.985 264 G HN 0.172 nan 8.290 nan 0.000 0.555 265 K N 2.348 122.780 120.400 0.054 0.000 2.486 265 K HA 0.358 4.686 4.320 0.013 0.000 0.194 265 K C 1.349 177.978 176.600 0.048 0.000 1.033 265 K CA 1.495 57.823 56.287 0.070 0.000 1.004 265 K CB -0.348 32.194 32.500 0.070 0.000 0.798 265 K HN 2.090 nan 8.250 nan 0.000 0.495 266 G N 1.034 109.848 108.800 0.024 0.000 2.384 266 G HA2 -0.145 3.823 3.960 0.013 0.000 0.668 266 G HA3 -0.145 3.823 3.960 0.013 0.000 0.668 266 G C -1.511 173.404 174.900 0.025 0.000 1.280 266 G CA -0.704 44.391 45.100 -0.009 0.000 0.992 266 G HN 0.112 nan 8.290 nan 0.000 0.512 267 L N 1.204 122.435 121.223 0.013 0.000 2.416 267 L HA 0.657 5.005 4.340 0.013 0.000 0.272 267 L C 1.152 178.039 176.870 0.028 0.000 1.161 267 L CA -0.411 54.443 54.840 0.023 0.000 0.845 267 L CB 0.299 42.367 42.059 0.016 0.000 1.119 267 L HN 0.889 nan 8.230 nan 0.000 0.464 268 I N 1.965 122.552 120.570 0.029 0.000 2.696 268 I HA 0.315 4.493 4.170 0.013 0.000 0.284 268 I C -0.022 176.116 176.117 0.034 0.000 1.129 268 I CA 0.021 61.342 61.300 0.035 0.000 1.410 268 I CB 0.421 38.446 38.000 0.041 0.000 1.399 268 I HN 0.710 nan 8.210 nan 0.000 0.579 269 N N 5.033 123.756 118.700 0.037 0.000 2.576 269 N HA 0.155 4.903 4.740 0.013 0.000 0.269 269 N C 0.016 175.549 175.510 0.038 0.000 1.058 269 N CA -0.525 52.547 53.050 0.037 0.000 0.860 269 N CB 1.934 40.442 38.487 0.035 0.000 1.249 269 N HN 0.690 nan 8.380 nan 0.000 0.525 270 V N 3.167 123.105 119.914 0.041 0.000 2.809 270 V HA -0.020 4.108 4.120 0.013 0.000 0.256 270 V C 1.920 178.034 176.094 0.033 0.000 1.080 270 V CA 1.663 63.987 62.300 0.039 0.000 1.102 270 V CB -0.208 31.642 31.823 0.046 0.000 0.705 270 V HN 0.690 nan 8.190 nan 0.000 0.475 271 E N -0.227 119.994 120.200 0.036 0.000 2.152 271 E HA -0.129 4.229 4.350 0.013 0.000 0.192 271 E C 2.108 178.726 176.600 0.029 0.000 0.983 271 E CA 1.177 57.597 56.400 0.034 0.000 0.818 271 E CB -0.053 29.670 29.700 0.038 0.000 0.758 271 E HN 0.681 nan 8.360 nan 0.000 0.467 272 A N 0.925 123.763 122.820 0.031 0.000 1.930 272 A HA 0.098 4.426 4.320 0.013 0.000 0.215 272 A C 2.300 179.903 177.584 0.032 0.000 1.176 272 A CA 1.208 53.264 52.037 0.030 0.000 0.632 272 A CB -0.370 18.648 19.000 0.031 0.000 0.819 272 A HN 0.327 nan 8.150 nan 0.000 0.445 273 A N -0.196 122.644 122.820 0.034 0.000 1.969 273 A HA 0.284 4.612 4.320 0.013 0.000 0.218 273 A C 2.146 179.756 177.584 0.043 0.000 1.169 273 A CA 1.612 53.672 52.037 0.038 0.000 0.635 273 A CB -0.650 18.373 19.000 0.039 0.000 0.810 273 A HN 1.038 nan 8.150 nan 0.000 0.445 274 A N -0.901 121.934 122.820 0.026 0.000 2.302 274 A HA 0.256 4.584 4.320 0.013 0.000 0.219 274 A C 1.074 178.674 177.584 0.027 0.000 1.243 274 A CA 0.048 52.084 52.037 -0.001 0.000 0.856 274 A CB -0.428 18.524 19.000 -0.081 0.000 0.893 274 A HN 0.668 nan 8.150 nan 0.000 0.491 275 Q N 0.000 119.839 119.800 0.064 0.000 2.315 275 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 275 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 275 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481