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 1be6_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 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 Q N 1.042 120.828 119.800 -0.023 0.000 2.293 2 Q HA 0.646 5.003 4.340 0.028 0.000 0.261 2 Q C -0.704 175.281 176.000 -0.025 0.000 0.960 2 Q CA -0.288 55.493 55.803 -0.037 0.000 0.882 2 Q CB 1.354 30.078 28.738 -0.023 0.000 1.275 2 Q HN 0.730 nan 8.270 nan 0.000 0.445 3 T N 2.424 116.961 114.554 -0.028 0.000 2.882 3 T HA 0.373 4.739 4.350 0.028 0.000 0.287 3 T C -0.718 174.002 174.700 0.034 0.000 0.992 3 T CA -0.461 61.647 62.100 0.014 0.000 1.076 3 T CB 1.141 70.049 68.868 0.068 0.000 0.961 3 T HN 0.415 nan 8.240 nan 0.000 0.490 4 V N 5.835 125.774 119.914 0.041 0.000 2.304 4 V HA 0.292 4.429 4.120 0.028 0.000 0.278 4 V C -2.111 174.028 176.094 0.074 0.000 1.018 4 V CA -1.891 60.438 62.300 0.047 0.000 0.814 4 V CB 0.835 32.680 31.823 0.037 0.000 1.021 4 V HN 0.754 nan 8.190 nan 0.000 0.440 5 P HA -0.014 nan 4.420 nan 0.000 0.264 5 P C 0.619 177.951 177.300 0.053 0.000 1.183 5 P CA -0.035 63.124 63.100 0.097 0.000 0.763 5 P CB 0.232 31.976 31.700 0.072 0.000 0.807 6 Y N 1.669 122.016 120.300 0.079 0.000 2.446 6 Y HA -0.133 4.430 4.550 0.022 0.000 0.287 6 Y C 1.957 177.890 175.900 0.055 0.000 1.159 6 Y CA 1.508 59.641 58.100 0.054 0.000 1.297 6 Y CB -1.366 37.116 38.460 0.036 0.000 0.974 6 Y HN 0.367 nan 8.280 nan 0.000 0.557 7 G N 1.351 109.828 108.800 -0.537 0.000 2.448 7 G HA2 -0.137 3.840 3.960 0.028 0.000 0.218 7 G HA3 -0.137 3.840 3.960 0.028 0.000 0.218 7 G C 1.481 176.346 174.900 -0.059 0.000 1.135 7 G CA 0.991 45.853 45.100 -0.396 0.000 0.784 7 G HN 0.389 nan 8.290 nan 0.000 0.543 8 I N 1.946 122.525 120.570 0.015 0.000 2.142 8 I HA -0.062 4.125 4.170 0.028 0.000 0.240 8 I C -0.102 176.047 176.117 0.052 0.000 1.078 8 I CA 1.061 62.394 61.300 0.055 0.000 1.343 8 I CB -1.909 36.118 38.000 0.045 0.000 1.046 8 I HN 0.105 nan 8.210 nan 0.000 0.405 9 P HA -0.092 nan 4.420 nan 0.000 0.218 9 P C 2.063 179.401 177.300 0.063 0.000 1.152 9 P CA 0.726 63.863 63.100 0.061 0.000 0.826 9 P CB -0.078 31.664 31.700 0.069 0.000 0.790 10 L N 0.469 121.738 121.223 0.078 0.000 2.127 10 L HA -0.094 4.262 4.340 0.028 0.000 0.211 10 L C 1.682 178.578 176.870 0.043 0.000 1.089 10 L CA 1.761 56.647 54.840 0.078 0.000 0.757 10 L CB -1.198 40.940 42.059 0.132 0.000 0.899 10 L HN 0.004 nan 8.230 nan 0.000 0.434 11 I N -4.842 115.747 120.570 0.031 0.000 3.914 11 I HA 0.253 4.440 4.170 0.028 0.000 0.333 11 I C 0.461 176.605 176.117 0.046 0.000 1.449 11 I CA -0.365 60.954 61.300 0.032 0.000 1.135 11 I CB -0.242 37.777 38.000 0.031 0.000 1.073 11 I HN -0.013 nan 8.210 nan 0.000 0.401 12 K N 1.170 121.599 120.400 0.047 0.000 3.071 12 K HA -0.226 4.111 4.320 0.028 0.000 0.265 12 K C 1.022 177.656 176.600 0.055 0.000 1.060 12 K CA 0.766 57.082 56.287 0.049 0.000 0.767 12 K CB -1.784 30.743 32.500 0.046 0.000 1.241 12 K HN 0.699 nan 8.250 nan 0.000 0.486 13 A N 0.570 123.425 122.820 0.058 0.000 1.970 13 A HA -0.141 4.196 4.320 0.028 0.000 0.216 13 A C 1.805 179.425 177.584 0.060 0.000 1.170 13 A CA 1.373 53.447 52.037 0.063 0.000 0.645 13 A CB -0.167 18.873 19.000 0.066 0.000 0.816 13 A HN 0.550 nan 8.150 nan 0.000 0.447 14 D N 0.423 120.855 120.400 0.053 0.000 2.219 14 D HA -0.172 4.484 4.640 0.028 0.000 0.205 14 D C 1.520 177.850 176.300 0.050 0.000 0.970 14 D CA 1.281 55.309 54.000 0.046 0.000 0.851 14 D CB -0.415 40.410 40.800 0.041 0.000 0.943 14 D HN 0.454 nan 8.370 nan 0.000 0.488 15 K N 0.145 120.578 120.400 0.055 0.000 2.155 15 K HA -0.020 4.316 4.320 0.028 0.000 0.203 15 K C 2.215 178.864 176.600 0.082 0.000 1.052 15 K CA 0.970 57.292 56.287 0.060 0.000 0.948 15 K CB 0.114 32.647 32.500 0.055 0.000 0.728 15 K HN 0.181 nan 8.250 nan 0.000 0.448 16 V N 0.168 120.140 119.914 0.096 0.000 2.878 16 V HA -0.106 4.030 4.120 0.028 0.000 0.250 16 V C 1.726 177.924 176.094 0.174 0.000 1.075 16 V CA 1.108 63.498 62.300 0.151 0.000 1.096 16 V CB -0.033 31.866 31.823 0.127 0.000 0.724 16 V HN 0.233 nan 8.190 nan 0.000 0.467 17 Q N 0.521 120.384 119.800 0.105 0.000 2.119 17 Q HA -0.025 4.332 4.340 0.028 0.000 0.201 17 Q C 2.408 178.426 176.000 0.029 0.000 0.972 17 Q CA 1.684 57.529 55.803 0.069 0.000 0.847 17 Q CB -0.363 28.402 28.738 0.046 0.000 0.903 17 Q HN 0.774 nan 8.270 nan 0.000 0.433 18 A N 1.039 123.880 122.820 0.035 0.000 2.070 18 A HA -0.211 4.126 4.320 0.028 0.000 0.220 18 A C 1.728 179.307 177.584 -0.008 0.000 1.159 18 A CA 1.180 53.224 52.037 0.012 0.000 0.656 18 A CB -0.281 18.734 19.000 0.024 0.000 0.800 18 A HN 0.386 nan 8.150 nan 0.000 0.453 19 Q N -1.446 118.369 119.800 0.025 0.000 2.444 19 Q HA 0.289 4.646 4.340 0.028 0.000 0.206 19 Q C 1.018 176.827 176.000 -0.318 0.000 0.948 19 Q CA 0.383 56.180 55.803 -0.010 0.000 0.946 19 Q CB 0.050 28.934 28.738 0.243 0.000 1.027 19 Q HN 0.849 nan 8.270 nan 0.000 0.513 20 G N 0.646 109.268 108.800 -0.297 0.000 2.130 20 G HA2 -0.222 3.754 3.960 0.028 0.000 0.216 20 G HA3 -0.222 3.754 3.960 0.028 0.000 0.216 20 G C -0.509 174.019 174.900 -0.621 0.000 0.999 20 G CA -0.573 44.261 45.100 -0.444 0.000 0.686 20 G HN 0.234 nan 8.290 nan 0.000 0.515 21 F N 0.913 120.856 119.950 -0.012 0.000 2.382 21 F HA 0.529 5.073 4.527 0.027 0.000 0.361 21 F C 1.043 176.839 175.800 -0.005 0.000 1.109 21 F CA -1.077 56.913 58.000 -0.016 0.000 1.031 21 F CB 1.631 40.614 39.000 -0.029 0.000 1.234 21 F HN 0.079 nan 8.300 nan 0.000 0.445 22 K N 1.179 121.655 120.400 0.127 0.000 2.592 22 K HA 0.474 4.811 4.320 0.028 0.000 0.203 22 K C 0.906 177.549 176.600 0.071 0.000 1.070 22 K CA 0.171 56.506 56.287 0.080 0.000 1.062 22 K CB 1.144 33.665 32.500 0.035 0.000 0.814 22 K HN 0.787 nan 8.250 nan 0.000 0.502 23 G N 1.218 110.073 108.800 0.091 0.000 2.175 23 G HA2 -0.292 3.684 3.960 0.028 0.000 0.244 23 G HA3 -0.292 3.684 3.960 0.028 0.000 0.244 23 G C 0.378 175.317 174.900 0.066 0.000 0.982 23 G CA -0.143 45.000 45.100 0.073 0.000 0.641 23 G HN 0.658 nan 8.290 nan 0.000 0.527 24 A N 0.185 123.044 122.820 0.064 0.000 2.567 24 A HA 0.477 4.814 4.320 0.028 0.000 0.240 24 A C 1.431 179.049 177.584 0.058 0.000 1.053 24 A CA 1.702 53.770 52.037 0.052 0.000 0.755 24 A CB -0.249 18.776 19.000 0.041 0.000 0.978 24 A HN 1.611 nan 8.150 nan 0.000 0.507 25 N N -0.253 118.480 118.700 0.055 0.000 2.909 25 N HA -0.160 4.597 4.740 0.028 0.000 0.242 25 N C -0.513 175.038 175.510 0.068 0.000 0.975 25 N CA 0.816 53.902 53.050 0.059 0.000 0.921 25 N CB -0.877 37.640 38.487 0.049 0.000 1.112 25 N HN 0.499 nan 8.380 nan 0.000 0.581 26 V N 1.735 121.693 119.914 0.075 0.000 2.394 26 V HA 0.286 4.423 4.120 0.028 0.000 0.282 26 V C 0.334 176.495 176.094 0.112 0.000 1.031 26 V CA -0.315 62.032 62.300 0.078 0.000 0.881 26 V CB 1.599 33.463 31.823 0.070 0.000 0.982 26 V HN 0.051 nan 8.190 nan 0.000 0.451 27 K N 3.737 124.209 120.400 0.120 0.000 2.248 27 K HA 0.623 4.960 4.320 0.028 0.000 0.281 27 K C -0.990 175.712 176.600 0.169 0.000 1.054 27 K CA -0.356 56.049 56.287 0.197 0.000 0.903 27 K CB 1.649 34.210 32.500 0.102 0.000 1.077 27 K HN 0.468 nan 8.250 nan 0.000 0.474 28 V N 2.294 122.356 119.914 0.247 0.000 2.487 28 V HA 0.523 4.659 4.120 0.028 0.000 0.298 28 V C -0.517 175.732 176.094 0.258 0.000 1.028 28 V CA -0.975 61.438 62.300 0.188 0.000 0.860 28 V CB 1.624 33.523 31.823 0.127 0.000 0.991 28 V HN 0.867 nan 8.190 nan 0.000 0.427 29 A N 4.538 127.480 122.820 0.203 0.000 2.303 29 A HA 0.783 5.119 4.320 0.028 0.000 0.320 29 A C -0.632 177.041 177.584 0.150 0.000 1.192 29 A CA -0.500 51.674 52.037 0.228 0.000 0.821 29 A CB 1.269 20.417 19.000 0.246 0.000 1.188 29 A HN 0.693 nan 8.150 nan 0.000 0.492 30 V N 4.279 124.268 119.914 0.126 0.000 2.304 30 V HA 0.168 4.304 4.120 0.028 0.000 0.269 30 V C -0.383 175.758 176.094 0.079 0.000 1.036 30 V CA -0.207 62.142 62.300 0.081 0.000 0.840 30 V CB 0.521 32.374 31.823 0.049 0.000 1.036 30 V HN 0.713 nan 8.190 nan 0.000 0.466 31 L N 5.739 127.013 121.223 0.084 0.000 2.385 31 L HA 0.415 4.771 4.340 0.028 0.000 0.285 31 L C 0.399 177.319 176.870 0.083 0.000 1.125 31 L CA 1.051 55.941 54.840 0.083 0.000 0.890 31 L CB -0.332 41.778 42.059 0.085 0.000 1.251 31 L HN 0.685 nan 8.230 nan 0.000 0.445 32 D N -0.308 120.141 120.400 0.081 0.000 3.561 32 D HA 0.214 4.870 4.640 0.028 0.000 0.302 32 D C 0.468 176.818 176.300 0.083 0.000 1.417 32 D CA 0.251 54.314 54.000 0.105 0.000 0.994 32 D CB 1.607 42.472 40.800 0.110 0.000 1.358 32 D HN 0.262 nan 8.370 nan 0.000 0.626 33 T N -0.823 113.787 114.554 0.093 0.000 3.278 33 T HA 0.515 4.882 4.350 0.028 0.000 0.251 33 T C 0.917 175.628 174.700 0.019 0.000 1.039 33 T CA 0.689 62.817 62.100 0.047 0.000 0.935 33 T CB -0.229 68.666 68.868 0.046 0.000 1.034 33 T HN 0.777 nan 8.240 nan 0.000 0.575 34 G N 0.914 109.730 108.800 0.028 0.000 2.610 34 G HA2 0.048 4.024 3.960 0.028 0.000 0.304 34 G HA3 0.048 4.024 3.960 0.028 0.000 0.304 34 G C -1.115 173.784 174.900 -0.001 0.000 1.309 34 G CA -0.590 44.520 45.100 0.016 0.000 0.906 34 G HN 0.640 nan 8.290 nan 0.000 0.521 35 I N -0.237 120.323 120.570 -0.017 0.000 2.692 35 I HA 0.280 4.466 4.170 0.028 0.000 0.293 35 I C 0.233 176.311 176.117 -0.064 0.000 1.200 35 I CA -0.622 60.655 61.300 -0.039 0.000 1.036 35 I CB 2.261 40.251 38.000 -0.016 0.000 1.258 35 I HN 0.618 nan 8.210 nan 0.000 0.421 36 Q N 4.736 124.496 119.800 -0.068 0.000 2.613 36 Q HA 0.163 4.520 4.340 0.028 0.000 0.228 36 Q C 1.030 177.013 176.000 -0.027 0.000 1.318 36 Q CA 0.062 55.831 55.803 -0.057 0.000 0.907 36 Q CB 0.817 29.536 28.738 -0.032 0.000 1.593 36 Q HN 0.912 nan 8.270 nan 0.000 0.559 37 A N 2.310 125.094 122.820 -0.059 0.000 1.997 37 A HA -0.239 4.098 4.320 0.028 0.000 0.221 37 A C 1.983 179.554 177.584 -0.021 0.000 1.172 37 A CA 2.142 54.153 52.037 -0.044 0.000 0.645 37 A CB -0.262 18.686 19.000 -0.087 0.000 0.813 37 A HN 0.754 nan 8.150 nan 0.000 0.454 38 S N -0.957 114.722 115.700 -0.034 0.000 2.515 38 S HA -0.061 4.425 4.470 0.028 0.000 0.231 38 S C 0.886 175.476 174.600 -0.017 0.000 0.987 38 S CA 0.035 58.214 58.200 -0.035 0.000 0.936 38 S CB -0.562 62.602 63.200 -0.061 0.000 0.766 38 S HN 0.657 nan 8.310 nan 0.000 0.528 39 H N 4.715 123.735 119.070 -0.083 0.000 3.125 39 H HA 0.045 4.618 4.556 0.028 0.000 0.310 39 H C -1.591 173.705 175.328 -0.054 0.000 0.980 39 H CA -0.954 55.040 56.048 -0.090 0.000 1.422 39 H CB 0.971 30.663 29.762 -0.117 0.000 1.432 39 H HN 0.116 nan 8.280 nan 0.000 0.577 40 P HA -0.089 nan 4.420 nan 0.000 0.231 40 P C 0.495 177.900 177.300 0.175 0.000 1.158 40 P CA 0.923 64.067 63.100 0.074 0.000 0.763 40 P CB 0.459 32.164 31.700 0.009 0.000 0.805 41 D N -0.976 119.642 120.400 0.364 0.000 2.440 41 D HA 0.247 4.904 4.640 0.028 0.000 0.216 41 D C 0.046 176.394 176.300 0.079 0.000 1.150 41 D CA 0.074 54.213 54.000 0.231 0.000 0.832 41 D CB 0.039 41.044 40.800 0.341 0.000 0.992 41 D HN 0.101 nan 8.370 nan 0.000 0.502 42 L N 0.184 121.446 121.223 0.065 0.000 2.388 42 L HA 0.469 4.825 4.340 0.028 0.000 0.264 42 L C -0.687 176.183 176.870 -0.000 0.000 0.998 42 L CA -1.051 53.781 54.840 -0.014 0.000 0.817 42 L CB 2.139 44.151 42.059 -0.078 0.000 1.338 42 L HN -0.281 nan 8.230 nan 0.000 0.414 43 N N 1.474 120.162 118.700 -0.020 0.000 2.569 43 N HA 0.406 5.163 4.740 0.028 0.000 0.254 43 N C -1.390 174.091 175.510 -0.049 0.000 1.004 43 N CA -0.292 52.743 53.050 -0.025 0.000 0.904 43 N CB 1.482 39.956 38.487 -0.023 0.000 1.165 43 N HN 0.230 nan 8.380 nan 0.000 0.513 44 V N 3.656 123.545 119.914 -0.041 0.000 2.432 44 V HA 0.141 4.277 4.120 0.028 0.000 0.275 44 V C 1.489 177.532 176.094 -0.085 0.000 1.043 44 V CA -0.514 61.753 62.300 -0.055 0.000 0.925 44 V CB 1.236 33.073 31.823 0.022 0.000 0.985 44 V HN 0.604 nan 8.190 nan 0.000 0.466 45 V N 2.026 121.799 119.914 -0.235 0.000 3.471 45 V HA 0.725 4.861 4.120 0.028 0.000 0.258 45 V C 0.716 176.696 176.094 -0.191 0.000 1.192 45 V CA 1.173 63.328 62.300 -0.242 0.000 1.116 45 V CB -0.055 31.553 31.823 -0.358 0.000 0.792 45 V HN 1.045 nan 8.190 nan 0.000 0.459 46 G N -1.959 106.704 108.800 -0.228 0.000 2.340 46 G HA2 0.655 4.632 3.960 0.028 0.000 0.299 46 G HA3 0.655 4.632 3.960 0.028 0.000 0.299 46 G C -0.448 174.323 174.900 -0.214 0.000 1.291 46 G CA 0.126 45.193 45.100 -0.055 0.000 0.841 46 G HN 1.405 nan 8.290 nan 0.000 0.500 47 G N -1.946 106.523 108.800 -0.551 0.000 2.333 47 G HA2 0.781 4.758 3.960 0.028 0.000 0.288 47 G HA3 0.781 4.758 3.960 0.028 0.000 0.288 47 G C -1.022 173.119 174.900 -1.265 0.000 1.286 47 G CA 0.924 45.471 45.100 -0.922 0.000 0.865 47 G HN 2.404 nan 8.290 nan 0.000 0.506 48 A N -1.227 120.887 122.820 -1.177 0.000 2.612 48 A HA 0.944 5.281 4.320 0.028 0.000 0.293 48 A C -0.649 176.483 177.584 -0.753 0.000 1.075 48 A CA 0.403 51.842 52.037 -0.997 0.000 0.680 48 A CB 1.483 19.603 19.000 -1.466 0.000 1.279 48 A HN 2.093 nan 8.150 nan 0.000 0.411 49 S N -0.285 114.972 115.700 -0.737 0.000 2.532 49 S HA 0.734 5.220 4.470 0.028 0.000 0.299 49 S C -1.204 172.928 174.600 -0.780 0.000 1.105 49 S CA -0.358 57.525 58.200 -0.529 0.000 1.018 49 S CB 0.266 63.351 63.200 -0.192 0.000 1.021 49 S HN 0.657 nan 8.310 nan 0.000 0.483 50 F N 3.254 123.167 119.950 -0.062 0.000 2.735 50 F HA 0.403 4.946 4.527 0.027 0.000 0.304 50 F C -0.063 175.724 175.800 -0.022 0.000 1.119 50 F CA -0.326 57.652 58.000 -0.036 0.000 1.280 50 F CB 0.982 39.962 39.000 -0.033 0.000 0.994 50 F HN 0.266 nan 8.300 nan 0.000 0.520 51 V N 1.226 121.169 119.914 0.049 0.000 2.409 51 V HA 0.675 4.811 4.120 0.028 0.000 0.291 51 V C 0.344 176.439 176.094 0.002 0.000 1.020 51 V CA -1.400 60.920 62.300 0.033 0.000 0.848 51 V CB 1.223 33.056 31.823 0.016 0.000 0.990 51 V HN 0.235 nan 8.190 nan 0.000 0.430 52 A N 3.914 126.740 122.820 0.011 0.000 2.546 52 A HA 0.503 4.840 4.320 0.028 0.000 0.243 52 A C 1.551 179.127 177.584 -0.012 0.000 1.063 52 A CA 0.790 52.827 52.037 -0.000 0.000 0.757 52 A CB -0.366 18.639 19.000 0.008 0.000 0.991 52 A HN 2.215 nan 8.150 nan 0.000 0.503 53 G N 1.503 110.291 108.800 -0.020 0.000 2.184 53 G HA2 -0.222 3.755 3.960 0.028 0.000 0.264 53 G HA3 -0.222 3.755 3.960 0.028 0.000 0.264 53 G C 0.005 174.884 174.900 -0.035 0.000 0.975 53 G CA 0.760 45.845 45.100 -0.025 0.000 0.642 53 G HN 0.897 nan 8.290 nan 0.000 0.536 54 E N 0.235 120.410 120.200 -0.040 0.000 2.210 54 E HA 0.653 5.020 4.350 0.028 0.000 0.266 54 E C 0.473 177.034 176.600 -0.065 0.000 0.883 54 E CA -0.199 56.169 56.400 -0.052 0.000 0.761 54 E CB 1.817 31.490 29.700 -0.044 0.000 1.156 54 E HN 0.531 nan 8.360 nan 0.000 0.412 58 N N 2.047 120.246 118.700 -0.835 0.000 2.362 58 N HA 0.211 4.968 4.740 0.028 0.000 0.204 58 N C -0.108 175.232 175.510 -0.283 0.000 1.166 58 N CA 0.561 53.261 53.050 -0.582 0.000 0.831 58 N CB 0.342 38.373 38.487 -0.760 0.000 1.008 58 N HN 0.431 nan 8.380 nan 0.000 0.472 59 T N -2.638 111.792 114.554 -0.207 0.000 2.876 59 T HA 0.284 4.650 4.350 0.028 0.000 0.289 59 T C -1.560 173.078 174.700 -0.104 0.000 1.014 59 T CA -0.893 61.123 62.100 -0.141 0.000 0.986 59 T CB 2.323 71.113 68.868 -0.130 0.000 1.021 59 T HN -0.047 nan 8.240 nan 0.000 0.458 60 D N 1.026 121.366 120.400 -0.099 0.000 2.440 60 D HA 0.472 5.129 4.640 0.028 0.000 0.252 60 D C 1.040 177.274 176.300 -0.109 0.000 1.180 60 D CA -0.503 53.441 54.000 -0.094 0.000 0.894 60 D CB 0.930 41.666 40.800 -0.106 0.000 1.111 60 D HN 0.782 nan 8.370 nan 0.000 0.544 61 G N 3.168 111.917 108.800 -0.085 0.000 2.880 61 G HA2 -0.121 3.855 3.960 0.028 0.000 0.209 61 G HA3 -0.121 3.855 3.960 0.028 0.000 0.209 61 G C 1.191 176.042 174.900 -0.082 0.000 1.157 61 G CA 0.017 45.069 45.100 -0.081 0.000 0.779 61 G HN 0.467 nan 8.290 nan 0.000 0.539 62 N N -0.661 117.990 118.700 -0.083 0.000 2.414 62 N HA 0.292 5.048 4.740 0.028 0.000 0.189 62 N C 1.774 177.206 175.510 -0.130 0.000 1.039 62 N CA 1.704 54.717 53.050 -0.063 0.000 0.889 62 N CB 0.278 38.754 38.487 -0.019 0.000 1.085 62 N HN 0.224 nan 8.380 nan 0.000 0.442 63 G N -1.330 107.357 108.800 -0.189 0.000 2.380 63 G HA2 -0.252 3.725 3.960 0.028 0.000 0.197 63 G HA3 -0.252 3.725 3.960 0.028 0.000 0.197 63 G C 0.828 175.682 174.900 -0.078 0.000 1.001 63 G CA 0.363 45.188 45.100 -0.458 0.000 0.668 63 G HN 0.473 nan 8.290 nan 0.000 0.483 64 H N 1.059 120.108 119.070 -0.034 0.000 2.267 64 H HA -0.101 4.469 4.556 0.024 0.000 0.297 64 H C 2.780 178.137 175.328 0.049 0.000 1.080 64 H CA 2.672 58.742 56.048 0.036 0.000 1.278 64 H CB -0.514 29.253 29.762 0.008 0.000 1.365 64 H HN 0.407 nan 8.280 nan 0.000 0.489 65 G N -0.835 107.994 108.800 0.049 0.000 2.432 65 G HA2 -0.230 3.746 3.960 0.028 0.000 0.219 65 G HA3 -0.230 3.746 3.960 0.028 0.000 0.219 65 G C 1.736 176.603 174.900 -0.054 0.000 1.135 65 G CA 1.204 46.293 45.100 -0.018 0.000 0.767 65 G HN 0.409 nan 8.290 nan 0.000 0.550 66 T N -0.550 113.969 114.554 -0.059 0.000 2.821 66 T HA -0.069 4.298 4.350 0.028 0.000 0.267 66 T C 1.996 176.643 174.700 -0.088 0.000 1.046 66 T CA 1.019 63.060 62.100 -0.098 0.000 1.139 66 T CB -0.320 68.466 68.868 -0.137 0.000 0.871 66 T HN 0.383 nan 8.240 nan 0.000 0.454 67 H N 0.546 119.558 119.070 -0.097 0.000 2.326 67 H HA -0.014 4.563 4.556 0.035 0.000 0.301 67 H C 2.266 177.517 175.328 -0.128 0.000 1.081 67 H CA 1.375 57.389 56.048 -0.057 0.000 1.334 67 H CB -0.183 29.604 29.762 0.041 0.000 1.385 67 H HN 0.141 nan 8.280 nan 0.000 0.504 68 V N 1.127 121.002 119.914 -0.066 0.000 2.407 68 V HA -0.236 3.901 4.120 0.028 0.000 0.248 68 V C 2.926 178.943 176.094 -0.130 0.000 1.055 68 V CA 1.497 63.723 62.300 -0.124 0.000 1.049 68 V CB -1.028 30.690 31.823 -0.175 0.000 0.662 68 V HN 0.520 nan 8.190 nan 0.000 0.455 69 A N 0.386 123.136 122.820 -0.116 0.000 1.969 69 A HA -0.005 4.332 4.320 0.028 0.000 0.218 69 A C 2.364 179.864 177.584 -0.140 0.000 1.169 69 A CA 1.645 53.620 52.037 -0.103 0.000 0.635 69 A CB -0.914 18.036 19.000 -0.083 0.000 0.810 69 A HN 0.524 nan 8.150 nan 0.000 0.445 70 G N -1.300 107.382 108.800 -0.197 0.000 2.421 70 G HA2 -0.070 3.907 3.960 0.028 0.000 0.217 70 G HA3 -0.070 3.907 3.960 0.028 0.000 0.217 70 G C 1.478 176.253 174.900 -0.207 0.000 1.143 70 G CA 1.452 46.420 45.100 -0.220 0.000 0.784 70 G HN 0.407 nan 8.290 nan 0.000 0.541 71 T N 0.618 115.022 114.554 -0.250 0.000 2.915 71 T HA -0.050 4.317 4.350 0.028 0.000 0.269 71 T C 2.439 176.989 174.700 -0.250 0.000 1.071 71 T CA 1.114 63.037 62.100 -0.296 0.000 1.132 71 T CB 0.023 68.659 68.868 -0.387 0.000 0.878 71 T HN 0.098 nan 8.240 nan 0.000 0.479 72 V N 0.136 119.946 119.914 -0.172 0.000 2.575 72 V HA 0.341 4.478 4.120 0.028 0.000 0.242 72 V C 1.763 177.816 176.094 -0.068 0.000 1.045 72 V CA 1.211 63.447 62.300 -0.107 0.000 1.065 72 V CB -0.051 31.734 31.823 -0.064 0.000 0.717 72 V HN 0.443 nan 8.190 nan 0.000 0.467 73 A N -0.503 122.274 122.820 -0.072 0.000 2.543 73 A HA 0.714 5.050 4.320 0.028 0.000 0.279 73 A C 0.623 178.176 177.584 -0.052 0.000 0.917 73 A CA 0.316 52.325 52.037 -0.046 0.000 1.036 73 A CB -0.166 18.817 19.000 -0.030 0.000 1.227 73 A HN 0.428 nan 8.150 nan 0.000 0.503 74 A N 0.861 123.638 122.820 -0.071 0.000 2.566 74 A HA 0.425 4.762 4.320 0.028 0.000 0.245 74 A C 0.541 178.113 177.584 -0.021 0.000 1.056 74 A CA 0.223 52.226 52.037 -0.056 0.000 0.757 74 A CB -0.378 18.587 19.000 -0.060 0.000 0.979 74 A HN 0.659 nan 8.150 nan 0.000 0.508 75 L N 1.877 123.099 121.223 -0.003 0.000 2.543 75 L HA -0.010 4.347 4.340 0.028 0.000 0.285 75 L C 0.585 177.461 176.870 0.009 0.000 1.236 75 L CA 0.004 54.848 54.840 0.007 0.000 0.871 75 L CB 0.200 42.272 42.059 0.021 0.000 1.121 75 L HN 0.695 nan 8.230 nan 0.000 0.501 76 D N 2.862 123.266 120.400 0.006 0.000 2.411 76 D HA 0.204 4.860 4.640 0.028 0.000 0.225 76 D C -0.423 175.881 176.300 0.007 0.000 1.156 76 D CA -0.188 53.815 54.000 0.004 0.000 0.874 76 D CB 0.241 41.042 40.800 0.002 0.000 1.034 76 D HN 0.611 nan 8.370 nan 0.000 0.502 77 N N 0.146 118.852 118.700 0.009 0.000 3.621 77 N HA 0.238 4.995 4.740 0.028 0.000 0.345 77 N C -0.124 175.390 175.510 0.007 0.000 1.646 77 N CA -0.496 52.561 53.050 0.011 0.000 0.731 77 N CB -0.151 38.348 38.487 0.020 0.000 2.435 77 N HN -0.009 nan 8.380 nan 0.000 0.613 78 T N -3.745 110.815 114.554 0.010 0.000 3.258 78 T HA 0.415 4.781 4.350 0.028 0.000 0.263 78 T C -0.172 174.531 174.700 0.005 0.000 0.983 78 T CA -0.195 61.908 62.100 0.006 0.000 0.907 78 T CB -0.919 67.953 68.868 0.007 0.000 1.096 78 T HN 0.674 nan 8.240 nan 0.000 0.556 79 T N -0.807 113.751 114.554 0.006 0.000 2.840 79 T HA 0.579 4.946 4.350 0.028 0.000 0.317 79 T C 0.618 175.297 174.700 -0.035 0.000 1.401 79 T CA 0.776 62.877 62.100 0.002 0.000 1.028 79 T CB 1.106 70.003 68.868 0.049 0.000 1.317 79 T HN 0.922 nan 8.240 nan 0.000 0.495 80 G N 1.545 110.240 108.800 -0.176 0.000 2.556 80 G HA2 -0.152 3.825 3.960 0.028 0.000 0.283 80 G HA3 -0.152 3.825 3.960 0.028 0.000 0.283 80 G C 0.215 174.877 174.900 -0.396 0.000 1.177 80 G CA 1.003 45.757 45.100 -0.577 0.000 0.978 80 G HN 1.884 nan 8.290 nan 0.000 0.554 81 V N -2.333 117.451 119.914 -0.217 0.000 3.182 81 V HA 0.935 5.071 4.120 0.028 0.000 0.311 81 V C -0.124 175.951 176.094 -0.032 0.000 1.221 81 V CA -0.221 62.024 62.300 -0.091 0.000 1.060 81 V CB 1.682 33.458 31.823 -0.078 0.000 1.164 81 V HN 1.854 nan 8.190 nan 0.000 0.466 82 L N 0.863 122.074 121.223 -0.020 0.000 2.410 82 L HA 0.937 5.293 4.340 0.028 0.000 0.270 82 L C 0.251 177.105 176.870 -0.027 0.000 0.983 82 L CA 0.285 55.116 54.840 -0.014 0.000 0.822 82 L CB 1.386 43.445 42.059 -0.001 0.000 1.285 82 L HN 1.118 nan 8.230 nan 0.000 0.409 83 G N 2.689 111.468 108.800 -0.034 0.000 2.528 83 G HA2 0.418 4.394 3.960 0.028 0.000 0.289 83 G HA3 0.418 4.394 3.960 0.028 0.000 0.289 83 G C 0.693 175.577 174.900 -0.027 0.000 1.192 83 G CA -0.255 44.813 45.100 -0.053 0.000 0.921 83 G HN 0.572 nan 8.290 nan 0.000 0.512 84 V N 0.655 120.547 119.914 -0.036 0.000 2.407 84 V HA 0.040 4.177 4.120 0.028 0.000 0.248 84 V C 1.836 177.941 176.094 0.019 0.000 1.055 84 V CA 2.267 64.569 62.300 0.004 0.000 1.049 84 V CB -0.447 31.378 31.823 0.003 0.000 0.662 84 V HN 0.871 nan 8.190 nan 0.000 0.455 85 A N -0.344 122.481 122.820 0.008 0.000 2.943 85 A HA 0.605 4.941 4.320 0.028 0.000 0.327 85 A C -1.900 175.692 177.584 0.012 0.000 1.141 85 A CA -0.921 51.130 52.037 0.024 0.000 0.773 85 A CB 0.574 19.594 19.000 0.034 0.000 1.143 85 A HN 0.278 nan 8.150 nan 0.000 0.463 86 P HA -0.025 nan 4.420 nan 0.000 0.231 86 P C 0.957 178.260 177.300 0.006 0.000 1.158 86 P CA 1.187 64.288 63.100 0.001 0.000 0.763 86 P CB 0.426 32.126 31.700 0.001 0.000 0.805 87 S N -1.396 114.313 115.700 0.016 0.000 2.539 87 S HA 0.132 4.619 4.470 0.028 0.000 0.221 87 S C 0.698 175.313 174.600 0.026 0.000 0.987 87 S CA -0.320 57.891 58.200 0.017 0.000 0.929 87 S CB -0.031 63.181 63.200 0.020 0.000 0.832 87 S HN -0.084 nan 8.310 nan 0.000 0.492 88 V N 2.486 122.418 119.914 0.030 0.000 2.963 88 V HA 0.110 4.246 4.120 0.028 0.000 0.306 88 V C 0.384 176.500 176.094 0.038 0.000 1.077 88 V CA 0.279 62.606 62.300 0.045 0.000 1.124 88 V CB 1.434 33.286 31.823 0.048 0.000 0.987 88 V HN 0.246 nan 8.190 nan 0.000 0.487 89 S N 5.238 120.980 115.700 0.070 0.000 2.400 89 S HA 0.335 4.822 4.470 0.028 0.000 0.295 89 S C -0.383 174.244 174.600 0.044 0.000 1.113 89 S CA -0.321 57.905 58.200 0.044 0.000 1.064 89 S CB 0.323 63.611 63.200 0.147 0.000 0.990 89 S HN 0.461 nan 8.310 nan 0.000 0.502 90 L N 5.315 126.485 121.223 -0.089 0.000 2.290 90 L HA 0.446 4.802 4.340 0.028 0.000 0.284 90 L C -1.344 175.388 176.870 -0.231 0.000 1.078 90 L CA -0.024 54.781 54.840 -0.058 0.000 0.815 90 L CB 0.106 42.138 42.059 -0.044 0.000 1.162 90 L HN 0.526 nan 8.230 nan 0.000 0.435 91 Y N 3.820 124.163 120.300 0.072 0.000 2.331 91 Y HA 0.661 5.227 4.550 0.027 0.000 0.334 91 Y C 0.253 176.168 175.900 0.025 0.000 0.960 91 Y CA -0.827 57.316 58.100 0.071 0.000 1.130 91 Y CB 1.784 40.349 38.460 0.175 0.000 1.164 91 Y HN 0.677 nan 8.280 nan 0.000 0.458 92 A N 3.419 126.296 122.820 0.095 0.000 2.269 92 A HA 0.662 4.999 4.320 0.028 0.000 0.302 92 A C -0.989 176.562 177.584 -0.056 0.000 1.266 92 A CA -0.531 51.553 52.037 0.079 0.000 0.894 92 A CB 0.150 19.268 19.000 0.197 0.000 1.147 92 A HN 0.539 nan 8.150 nan 0.000 0.537 93 V N 4.373 124.260 119.914 -0.045 0.000 2.284 93 V HA 0.206 4.343 4.120 0.028 0.000 0.274 93 V C 0.332 176.429 176.094 0.005 0.000 1.023 93 V CA -0.602 61.622 62.300 -0.126 0.000 0.808 93 V CB 1.087 32.864 31.823 -0.078 0.000 1.035 93 V HN 0.911 nan 8.190 nan 0.000 0.445 94 K N 3.827 124.224 120.400 -0.004 0.000 2.338 94 K HA 0.276 4.612 4.320 0.028 0.000 0.290 94 K C 0.599 177.260 176.600 0.100 0.000 1.069 94 K CA -0.022 56.288 56.287 0.038 0.000 0.941 94 K CB 0.883 33.390 32.500 0.012 0.000 1.023 94 K HN 0.617 nan 8.250 nan 0.000 0.477 95 V N 2.442 122.417 119.914 0.102 0.000 3.432 95 V HA 0.317 4.454 4.120 0.028 0.000 0.298 95 V C -0.123 176.003 176.094 0.053 0.000 1.464 95 V CA -0.446 61.922 62.300 0.114 0.000 1.046 95 V CB -0.260 31.617 31.823 0.090 0.000 0.887 95 V HN 0.500 nan 8.190 nan 0.000 0.441 96 L N 2.190 123.434 121.223 0.036 0.000 2.354 96 L HA 0.622 4.978 4.340 0.028 0.000 0.264 96 L C -0.283 176.587 176.870 0.000 0.000 1.008 96 L CA -0.733 54.109 54.840 0.005 0.000 0.819 96 L CB 2.274 44.331 42.059 -0.004 0.000 1.339 96 L HN 0.355 nan 8.230 nan 0.000 0.420 97 N N -0.646 118.045 118.700 -0.015 0.000 2.476 97 N HA 0.188 4.944 4.740 0.028 0.000 0.287 97 N C 0.558 176.052 175.510 -0.026 0.000 1.262 97 N CA -0.674 52.365 53.050 -0.018 0.000 0.980 97 N CB 0.334 38.809 38.487 -0.019 0.000 1.163 97 N HN 0.417 nan 8.380 nan 0.000 0.592 98 S N -1.084 114.599 115.700 -0.029 0.000 2.400 98 S HA -0.106 4.380 4.470 0.028 0.000 0.232 98 S C 1.298 175.877 174.600 -0.035 0.000 1.025 98 S CA 1.279 59.459 58.200 -0.034 0.000 0.993 98 S CB -0.571 62.609 63.200 -0.034 0.000 0.808 98 S HN 0.635 nan 8.310 nan 0.000 0.478 99 S N -0.058 115.621 115.700 -0.036 0.000 2.603 99 S HA 0.310 4.796 4.470 0.028 0.000 0.220 99 S C 1.349 175.914 174.600 -0.059 0.000 0.967 99 S CA 0.492 58.667 58.200 -0.041 0.000 0.920 99 S CB 0.193 63.371 63.200 -0.035 0.000 0.773 99 S HN 0.725 nan 8.310 nan 0.000 0.529 100 G N 1.128 109.888 108.800 -0.067 0.000 2.149 100 G HA2 -0.205 3.772 3.960 0.028 0.000 0.235 100 G HA3 -0.205 3.772 3.960 0.028 0.000 0.235 100 G C -0.044 174.797 174.900 -0.099 0.000 1.018 100 G CA 0.268 45.305 45.100 -0.106 0.000 0.728 100 G HN 0.531 nan 8.290 nan 0.000 0.508 101 S N -1.241 114.417 115.700 -0.070 0.000 2.570 101 S HA 0.925 5.412 4.470 0.028 0.000 0.286 101 S C 0.144 174.711 174.600 -0.056 0.000 1.099 101 S CA 0.505 58.664 58.200 -0.070 0.000 0.913 101 S CB 1.942 65.106 63.200 -0.061 0.000 1.085 101 S HN 1.792 nan 8.310 nan 0.000 0.480 102 G N 1.208 109.964 108.800 -0.074 0.000 2.698 102 G HA2 0.539 4.516 3.960 0.028 0.000 0.293 102 G HA3 0.539 4.516 3.960 0.028 0.000 0.293 102 G C -0.728 174.111 174.900 -0.102 0.000 1.437 102 G CA -0.373 44.692 45.100 -0.058 0.000 0.852 102 G HN 0.967 nan 8.290 nan 0.000 0.499 103 S N -0.476 115.188 115.700 -0.060 0.000 2.645 103 S HA 0.340 4.827 4.470 0.028 0.000 0.266 103 S C 0.823 175.374 174.600 -0.082 0.000 1.258 103 S CA -0.375 57.788 58.200 -0.062 0.000 0.990 103 S CB 0.848 64.062 63.200 0.023 0.000 0.967 103 S HN 0.483 nan 8.310 nan 0.000 0.556 104 Y N 0.867 121.169 120.300 0.002 0.000 2.200 104 Y HA -0.068 4.500 4.550 0.029 0.000 0.290 104 Y C 3.087 178.977 175.900 -0.018 0.000 1.137 104 Y CA 1.780 59.878 58.100 -0.003 0.000 1.163 104 Y CB -0.831 37.626 38.460 -0.007 0.000 0.988 104 Y HN 0.664 nan 8.280 nan 0.000 0.518 105 S N -0.376 115.411 115.700 0.144 0.000 2.359 105 S HA -0.207 4.279 4.470 0.028 0.000 0.224 105 S C 2.403 176.999 174.600 -0.006 0.000 1.035 105 S CA 1.308 59.542 58.200 0.057 0.000 1.018 105 S CB -1.084 62.147 63.200 0.051 0.000 0.876 105 S HN 0.650 nan 8.310 nan 0.000 0.448 106 G N 1.414 110.220 108.800 0.010 0.000 2.432 106 G HA2 -0.116 3.860 3.960 0.028 0.000 0.219 106 G HA3 -0.116 3.860 3.960 0.028 0.000 0.219 106 G C 1.326 176.177 174.900 -0.081 0.000 1.135 106 G CA 0.619 45.716 45.100 -0.005 0.000 0.767 106 G HN 0.479 nan 8.290 nan 0.000 0.550 107 I N 0.741 121.289 120.570 -0.038 0.000 2.193 107 I HA -0.122 4.065 4.170 0.028 0.000 0.240 107 I C 2.937 179.020 176.117 -0.057 0.000 1.084 107 I CA 1.125 62.408 61.300 -0.029 0.000 1.365 107 I CB -0.451 37.554 38.000 0.008 0.000 1.064 107 I HN 0.153 nan 8.210 nan 0.000 0.410 108 V N -1.307 118.591 119.914 -0.027 0.000 2.594 108 V HA -0.215 3.922 4.120 0.028 0.000 0.253 108 V C 2.308 178.320 176.094 -0.137 0.000 1.069 108 V CA 2.238 64.513 62.300 -0.042 0.000 1.082 108 V CB -0.353 31.464 31.823 -0.010 0.000 0.680 108 V HN 0.316 nan 8.190 nan 0.000 0.469 109 S N 1.087 116.625 115.700 -0.271 0.000 2.368 109 S HA 0.026 4.513 4.470 0.028 0.000 0.224 109 S C 1.972 176.141 174.600 -0.718 0.000 1.029 109 S CA 1.429 59.315 58.200 -0.525 0.000 0.988 109 S CB -0.830 61.893 63.200 -0.794 0.000 0.838 109 S HN 0.850 nan 8.310 nan 0.000 0.462 110 G N 1.414 109.809 108.800 -0.674 0.000 2.422 110 G HA2 -0.125 3.852 3.960 0.028 0.000 0.218 110 G HA3 -0.125 3.852 3.960 0.028 0.000 0.218 110 G C 1.326 176.230 174.900 0.006 0.000 1.146 110 G CA 0.531 45.459 45.100 -0.287 0.000 0.769 110 G HN 0.475 nan 8.290 nan 0.000 0.547 111 I N 0.386 120.941 120.570 -0.024 0.000 2.252 111 I HA -0.118 4.069 4.170 0.028 0.000 0.245 111 I C 2.741 178.889 176.117 0.051 0.000 1.102 111 I CA 1.135 62.459 61.300 0.040 0.000 1.385 111 I CB -0.195 37.819 38.000 0.024 0.000 1.064 111 I HN 0.231 nan 8.210 nan 0.000 0.414 112 E N -0.208 119.997 120.200 0.009 0.000 2.110 112 E HA -0.278 4.088 4.350 0.028 0.000 0.193 112 E C 1.904 178.545 176.600 0.068 0.000 0.988 112 E CA 1.463 57.872 56.400 0.014 0.000 0.804 112 E CB -0.222 29.469 29.700 -0.016 0.000 0.745 112 E HN 0.561 nan 8.360 nan 0.000 0.458 113 W N 1.472 122.737 121.300 -0.058 0.000 2.358 113 W HA -0.197 4.480 4.660 0.028 0.000 0.303 113 W C 2.338 178.851 176.519 -0.011 0.000 1.208 113 W CA 1.995 59.354 57.345 0.023 0.000 1.274 113 W CB -0.122 29.447 29.460 0.182 0.000 1.138 113 W HN 0.021 nan 8.180 nan 0.000 0.515 114 A N -0.405 122.625 122.820 0.349 0.000 1.898 114 A HA -0.162 4.174 4.320 0.028 0.000 0.216 114 A C 1.881 179.415 177.584 -0.083 0.000 1.181 114 A CA 2.290 54.424 52.037 0.162 0.000 0.620 114 A CB -1.343 17.799 19.000 0.237 0.000 0.819 114 A HN 0.290 nan 8.150 nan 0.000 0.442 115 T N -0.368 114.163 114.554 -0.039 0.000 2.746 115 T HA -0.101 4.265 4.350 0.028 0.000 0.267 115 T C 1.950 176.570 174.700 -0.134 0.000 1.039 115 T CA 1.914 63.974 62.100 -0.067 0.000 1.142 115 T CB -0.456 68.394 68.868 -0.029 0.000 0.866 115 T HN 0.510 nan 8.240 nan 0.000 0.444 116 T N 2.132 116.581 114.554 -0.175 0.000 2.904 116 T HA -0.002 4.365 4.350 0.028 0.000 0.267 116 T C 1.541 176.046 174.700 -0.325 0.000 1.059 116 T CA 0.668 62.639 62.100 -0.215 0.000 1.137 116 T CB -0.153 68.598 68.868 -0.196 0.000 0.879 116 T HN 0.374 nan 8.240 nan 0.000 0.467 117 N N 0.730 119.119 118.700 -0.519 0.000 2.322 117 N HA 0.171 4.928 4.740 0.028 0.000 0.216 117 N C 0.928 176.170 175.510 -0.448 0.000 1.144 117 N CA 0.255 52.932 53.050 -0.622 0.000 0.830 117 N CB 0.564 38.325 38.487 -1.210 0.000 1.034 117 N HN 0.472 nan 8.380 nan 0.000 0.484 118 G N 1.531 110.153 108.800 -0.296 0.000 2.246 118 G HA2 -0.246 3.730 3.960 0.028 0.000 0.273 118 G HA3 -0.246 3.730 3.960 0.028 0.000 0.273 118 G C 0.167 174.953 174.900 -0.190 0.000 1.055 118 G CA -0.120 44.858 45.100 -0.203 0.000 0.851 118 G HN 0.126 nan 8.290 nan 0.000 0.500 119 M N 0.357 119.844 119.600 -0.189 0.000 2.233 119 M HA 0.260 4.757 4.480 0.028 0.000 0.350 119 M C 1.092 177.369 176.300 -0.039 0.000 1.176 119 M CA -0.302 54.926 55.300 -0.120 0.000 1.150 119 M CB 0.741 33.303 32.600 -0.063 0.000 1.530 119 M HN 0.144 nan 8.290 nan 0.000 0.459 120 D N 1.367 121.768 120.400 0.000 0.000 2.262 120 D HA 0.099 4.755 4.640 0.028 0.000 0.212 120 D C 0.077 176.406 176.300 0.048 0.000 0.964 120 D CA 1.008 55.022 54.000 0.023 0.000 0.875 120 D CB 0.714 41.535 40.800 0.035 0.000 0.996 120 D HN 0.303 nan 8.370 nan 0.000 0.497 121 V N 1.331 121.283 119.914 0.063 0.000 2.789 121 V HA 0.423 4.560 4.120 0.028 0.000 0.311 121 V C -0.360 175.785 176.094 0.086 0.000 1.073 121 V CA -0.741 61.605 62.300 0.076 0.000 0.921 121 V CB 3.002 34.870 31.823 0.075 0.000 1.009 121 V HN -0.101 nan 8.190 nan 0.000 0.426 122 I N 3.262 123.884 120.570 0.086 0.000 2.447 122 I HA 0.421 4.607 4.170 0.028 0.000 0.287 122 I C -0.611 175.555 176.117 0.082 0.000 1.023 122 I CA -0.389 60.967 61.300 0.093 0.000 1.083 122 I CB 1.964 40.021 38.000 0.094 0.000 1.245 122 I HN 0.712 nan 8.210 nan 0.000 0.434 123 N N 6.902 125.650 118.700 0.079 0.000 2.372 123 N HA 0.568 5.325 4.740 0.028 0.000 0.291 123 N C -1.185 174.368 175.510 0.071 0.000 1.024 123 N CA -0.435 52.655 53.050 0.066 0.000 0.873 123 N CB 1.266 39.783 38.487 0.050 0.000 1.206 123 N HN 0.501 nan 8.380 nan 0.000 0.486 124 M N 2.417 122.059 119.600 0.071 0.000 1.998 124 M HA 0.213 4.710 4.480 0.028 0.000 0.289 124 M C -0.563 175.788 176.300 0.084 0.000 0.886 124 M CA -0.369 54.978 55.300 0.079 0.000 0.853 124 M CB 1.290 33.938 32.600 0.080 0.000 1.462 124 M HN 0.432 nan 8.290 nan 0.000 0.375 125 S N 4.388 120.151 115.700 0.105 0.000 4.183 125 S HA 0.430 4.917 4.470 0.028 0.000 0.195 125 S C -0.478 174.237 174.600 0.191 0.000 1.421 125 S CA -0.370 57.917 58.200 0.145 0.000 0.920 125 S CB -0.938 62.341 63.200 0.132 0.000 1.525 125 S HN 0.555 nan 8.310 nan 0.000 0.447 126 L N -2.034 119.250 121.223 0.102 0.000 2.720 126 L HA 1.071 5.428 4.340 0.028 0.000 0.261 126 L C -0.409 176.479 176.870 0.031 0.000 1.046 126 L CA -0.857 54.014 54.840 0.051 0.000 0.886 126 L CB 1.059 43.137 42.059 0.033 0.000 1.493 126 L HN 0.149 nan 8.230 nan 0.000 0.407 127 G N -1.793 107.011 108.800 0.007 0.000 2.466 127 G HA2 0.697 4.673 3.960 0.028 0.000 0.291 127 G HA3 0.697 4.673 3.960 0.028 0.000 0.291 127 G C -1.489 173.419 174.900 0.013 0.000 1.460 127 G CA -0.099 45.012 45.100 0.017 0.000 0.791 127 G HN 1.143 nan 8.290 nan 0.000 0.505 128 G N -1.812 107.028 108.800 0.067 0.000 2.694 128 G HA2 0.725 4.702 3.960 0.028 0.000 0.290 128 G HA3 0.725 4.702 3.960 0.028 0.000 0.290 128 G C 0.633 175.627 174.900 0.156 0.000 1.386 128 G CA 0.415 45.567 45.100 0.088 0.000 0.872 128 G HN 1.589 nan 8.290 nan 0.000 0.475 129 A N -0.443 122.462 122.820 0.142 0.000 2.016 129 A HA 0.479 4.816 4.320 0.028 0.000 0.217 129 A C 1.455 179.209 177.584 0.283 0.000 1.162 129 A CA 1.716 53.846 52.037 0.154 0.000 0.662 129 A CB -0.232 18.822 19.000 0.090 0.000 0.812 129 A HN 1.065 nan 8.150 nan 0.000 0.450 130 S N -1.933 113.920 115.700 0.254 0.000 2.566 130 S HA 0.636 5.123 4.470 0.028 0.000 0.298 130 S C 0.166 174.723 174.600 -0.071 0.000 1.083 130 S CA -0.061 58.198 58.200 0.098 0.000 0.978 130 S CB 1.450 64.684 63.200 0.057 0.000 1.073 130 S HN 0.630 nan 8.310 nan 0.000 0.491 131 G N 1.077 109.472 108.800 -0.674 0.000 2.887 131 G HA2 0.721 4.697 3.960 0.028 0.000 0.277 131 G HA3 0.721 4.697 3.960 0.028 0.000 0.277 131 G C -0.718 173.937 174.900 -0.408 0.000 1.346 131 G CA -0.375 44.379 45.100 -0.577 0.000 1.058 131 G HN 1.229 nan 8.290 nan 0.000 0.535 132 S N -2.684 112.861 115.700 -0.258 0.000 2.588 132 S HA 0.518 5.005 4.470 0.028 0.000 0.275 132 S C 0.991 175.489 174.600 -0.170 0.000 1.130 132 S CA 0.474 58.486 58.200 -0.314 0.000 0.855 132 S CB 1.399 64.305 63.200 -0.490 0.000 1.116 132 S HN 1.077 nan 8.310 nan 0.000 0.472 133 T N -0.792 113.666 114.554 -0.161 0.000 2.857 133 T HA 0.071 4.438 4.350 0.028 0.000 0.266 133 T C 2.001 176.625 174.700 -0.127 0.000 1.048 133 T CA 1.047 63.069 62.100 -0.130 0.000 1.139 133 T CB -0.890 67.916 68.868 -0.102 0.000 0.874 133 T HN 1.015 nan 8.240 nan 0.000 0.455 134 A N 1.288 124.041 122.820 -0.112 0.000 2.015 134 A HA 0.195 4.531 4.320 0.028 0.000 0.219 134 A C 2.469 180.010 177.584 -0.071 0.000 1.163 134 A CA 1.122 53.110 52.037 -0.081 0.000 0.646 134 A CB -0.667 18.296 19.000 -0.062 0.000 0.806 134 A HN 0.431 nan 8.150 nan 0.000 0.448 135 M N -0.846 118.715 119.600 -0.065 0.000 2.123 135 M HA -0.081 4.416 4.480 0.028 0.000 0.263 135 M C 2.244 178.452 176.300 -0.153 0.000 1.069 135 M CA 1.563 56.857 55.300 -0.009 0.000 1.133 135 M CB -0.558 32.123 32.600 0.136 0.000 1.356 135 M HN 0.480 nan 8.290 nan 0.000 0.415 136 K N 0.031 120.220 120.400 -0.351 0.000 2.057 136 K HA -0.216 4.120 4.320 0.028 0.000 0.207 136 K C 2.011 178.413 176.600 -0.331 0.000 1.049 136 K CA 1.369 57.251 56.287 -0.675 0.000 0.931 136 K CB -0.067 32.036 32.500 -0.661 0.000 0.714 136 K HN 0.339 nan 8.250 nan 0.000 0.440 137 Q N -0.207 119.476 119.800 -0.196 0.000 2.084 137 Q HA -0.151 4.206 4.340 0.028 0.000 0.202 137 Q C 1.937 177.889 176.000 -0.082 0.000 0.978 137 Q CA 1.517 57.251 55.803 -0.116 0.000 0.844 137 Q CB -0.072 28.615 28.738 -0.085 0.000 0.898 137 Q HN 0.408 nan 8.270 nan 0.000 0.426 138 A N -0.165 122.612 122.820 -0.073 0.000 1.877 138 A HA -0.131 4.206 4.320 0.028 0.000 0.216 138 A C 2.221 179.795 177.584 -0.018 0.000 1.186 138 A CA 1.441 53.457 52.037 -0.036 0.000 0.620 138 A CB -0.749 18.237 19.000 -0.023 0.000 0.822 138 A HN 0.281 nan 8.150 nan 0.000 0.443 139 V N 0.439 120.332 119.914 -0.035 0.000 2.307 139 V HA -0.212 3.925 4.120 0.028 0.000 0.245 139 V C 2.195 178.306 176.094 0.029 0.000 1.045 139 V CA 2.367 64.669 62.300 0.004 0.000 1.024 139 V CB -0.719 31.105 31.823 0.001 0.000 0.651 139 V HN 0.505 nan 8.190 nan 0.000 0.449 140 D N 0.035 120.424 120.400 -0.018 0.000 2.117 140 D HA -0.156 4.501 4.640 0.028 0.000 0.197 140 D C 2.008 178.351 176.300 0.072 0.000 0.987 140 D CA 1.567 55.592 54.000 0.041 0.000 0.829 140 D CB -0.425 40.363 40.800 -0.020 0.000 0.961 140 D HN 0.530 nan 8.370 nan 0.000 0.460 141 N N -0.132 118.582 118.700 0.023 0.000 2.331 141 N HA -0.033 4.724 4.740 0.028 0.000 0.180 141 N C 1.654 177.181 175.510 0.027 0.000 1.019 141 N CA 0.730 53.788 53.050 0.014 0.000 0.881 141 N CB 0.145 38.626 38.487 -0.010 0.000 0.972 141 N HN 0.068 nan 8.380 nan 0.000 0.435 142 A N 0.166 123.017 122.820 0.052 0.000 1.929 142 A HA -0.150 4.186 4.320 0.028 0.000 0.216 142 A C 1.915 179.566 177.584 0.110 0.000 1.176 142 A CA 0.883 52.957 52.037 0.062 0.000 0.628 142 A CB -0.664 18.378 19.000 0.069 0.000 0.816 142 A HN 0.390 nan 8.150 nan 0.000 0.444 143 Y N 0.654 120.953 120.300 -0.002 0.000 2.133 143 Y HA -0.006 4.562 4.550 0.030 0.000 0.287 143 Y C 2.652 178.551 175.900 -0.003 0.000 1.134 143 Y CA 0.975 59.078 58.100 0.004 0.000 1.133 143 Y CB -0.823 37.643 38.460 0.011 0.000 0.987 143 Y HN 0.278 nan 8.280 nan 0.000 0.502 144 A N 0.255 123.041 122.820 -0.058 0.000 2.131 144 A HA -0.139 4.198 4.320 0.028 0.000 0.220 144 A C 2.016 179.528 177.584 -0.119 0.000 1.158 144 A CA 1.285 53.239 52.037 -0.138 0.000 0.665 144 A CB -0.419 18.554 19.000 -0.044 0.000 0.795 144 A HN 0.394 nan 8.150 nan 0.000 0.460 145 R N -1.449 119.005 120.500 -0.076 0.000 2.334 145 R HA 0.175 4.532 4.340 0.028 0.000 0.216 145 R C 1.067 177.325 176.300 -0.071 0.000 0.905 145 R CA 0.758 56.820 56.100 -0.063 0.000 1.064 145 R CB -0.148 30.128 30.300 -0.039 0.000 1.046 145 R HN 0.810 nan 8.270 nan 0.000 0.508 146 G N 0.678 109.417 108.800 -0.100 0.000 2.135 146 G HA2 -0.211 3.765 3.960 0.028 0.000 0.183 146 G HA3 -0.211 3.765 3.960 0.028 0.000 0.183 146 G C -0.143 174.743 174.900 -0.022 0.000 1.004 146 G CA -0.131 44.918 45.100 -0.085 0.000 0.677 146 G HN 0.092 nan 8.290 nan 0.000 0.512 147 V N 0.795 120.724 119.914 0.026 0.000 2.483 147 V HA 0.611 4.748 4.120 0.028 0.000 0.295 147 V C 0.814 177.007 176.094 0.165 0.000 1.035 147 V CA -0.912 61.433 62.300 0.075 0.000 0.896 147 V CB 1.967 33.830 31.823 0.067 0.000 0.986 147 V HN 0.260 nan 8.190 nan 0.000 0.447 148 V N 5.396 125.393 119.914 0.138 0.000 2.432 148 V HA 0.261 4.398 4.120 0.028 0.000 0.271 148 V C 0.022 176.190 176.094 0.122 0.000 1.046 148 V CA -0.310 62.087 62.300 0.162 0.000 0.945 148 V CB 1.307 33.200 31.823 0.117 0.000 0.992 148 V HN 0.620 nan 8.190 nan 0.000 0.471 149 V N 6.297 126.274 119.914 0.104 0.000 2.328 149 V HA 0.435 4.572 4.120 0.028 0.000 0.278 149 V C -0.089 176.025 176.094 0.033 0.000 1.021 149 V CA -0.504 61.834 62.300 0.063 0.000 0.838 149 V CB 1.468 33.321 31.823 0.050 0.000 0.999 149 V HN 0.613 nan 8.190 nan 0.000 0.447 150 V N 3.579 123.521 119.914 0.048 0.000 2.513 150 V HA 0.941 5.078 4.120 0.028 0.000 0.299 150 V C 0.249 176.370 176.094 0.046 0.000 1.035 150 V CA -0.451 61.873 62.300 0.040 0.000 0.889 150 V CB 1.600 33.452 31.823 0.049 0.000 0.988 150 V HN 1.002 nan 8.190 nan 0.000 0.440 151 A N 3.082 125.923 122.820 0.035 0.000 2.486 151 A HA 0.917 5.254 4.320 0.028 0.000 0.300 151 A C -0.129 177.472 177.584 0.029 0.000 1.048 151 A CA -0.347 51.713 52.037 0.039 0.000 0.696 151 A CB 1.585 20.607 19.000 0.038 0.000 1.278 151 A HN 1.496 nan 8.150 nan 0.000 0.405 152 A N 0.825 123.670 122.820 0.043 0.000 2.477 152 A HA 0.517 4.854 4.320 0.028 0.000 0.246 152 A C 1.378 178.966 177.584 0.008 0.000 1.078 152 A CA 0.396 52.460 52.037 0.045 0.000 0.770 152 A CB -0.024 19.020 19.000 0.073 0.000 1.011 152 A HN 2.153 nan 8.150 nan 0.000 0.494 153 A N 2.301 125.118 122.820 -0.005 0.000 1.969 153 A HA 0.444 4.780 4.320 0.028 0.000 0.218 153 A C 1.392 178.939 177.584 -0.060 0.000 1.169 153 A CA 1.618 53.622 52.037 -0.056 0.000 0.635 153 A CB -0.635 18.322 19.000 -0.071 0.000 0.810 153 A HN 2.736 nan 8.150 nan 0.000 0.445 154 G N -1.809 106.987 108.800 -0.007 0.000 2.348 154 G HA2 0.177 4.153 3.960 0.028 0.000 0.606 154 G HA3 0.177 4.153 3.960 0.028 0.000 0.606 154 G C -1.018 173.916 174.900 0.056 0.000 1.466 154 G CA -0.351 44.748 45.100 -0.003 0.000 0.950 154 G HN 0.135 nan 8.290 nan 0.000 0.657 155 N N 0.326 119.065 118.700 0.065 0.000 2.538 155 N HA 0.242 4.999 4.740 0.028 0.000 0.291 155 N C 0.814 176.382 175.510 0.097 0.000 1.323 155 N CA 0.136 53.270 53.050 0.140 0.000 0.934 155 N CB 1.150 39.669 38.487 0.053 0.000 1.255 155 N HN 0.394 nan 8.380 nan 0.000 0.509 156 S N -0.565 115.165 115.700 0.050 0.000 2.583 156 S HA 0.293 4.779 4.470 0.028 0.000 0.239 156 S C 1.502 176.117 174.600 0.024 0.000 0.966 156 S CA -0.226 57.989 58.200 0.026 0.000 0.973 156 S CB 0.342 63.537 63.200 -0.008 0.000 0.794 156 S HN 0.577 nan 8.310 nan 0.000 0.463 157 G N 3.365 112.195 108.800 0.049 0.000 2.629 157 G HA2 -0.356 3.621 3.960 0.028 0.000 0.335 157 G HA3 -0.356 3.621 3.960 0.028 0.000 0.335 157 G C -0.064 174.828 174.900 -0.013 0.000 1.347 157 G CA 0.914 46.029 45.100 0.025 0.000 0.979 157 G HN 0.734 nan 8.290 nan 0.000 0.534 158 N N -1.082 117.631 118.700 0.021 0.000 2.831 158 N HA 0.741 5.498 4.740 0.028 0.000 0.276 158 N C 0.005 175.549 175.510 0.057 0.000 1.416 158 N CA 0.338 53.406 53.050 0.030 0.000 0.799 158 N CB 1.281 39.825 38.487 0.095 0.000 1.554 158 N HN 1.220 nan 8.380 nan 0.000 0.541 159 S N -1.868 113.876 115.700 0.074 0.000 3.728 159 S HA 0.736 5.222 4.470 0.028 0.000 0.253 159 S C 0.214 174.863 174.600 0.081 0.000 1.032 159 S CA -0.493 57.746 58.200 0.065 0.000 1.323 159 S CB 0.028 63.256 63.200 0.047 0.000 1.223 159 S HN 0.829 nan 8.310 nan 0.000 0.728 160 G N 0.236 109.070 108.800 0.056 0.000 3.005 160 G HA2 0.473 4.450 3.960 0.028 0.000 0.342 160 G HA3 0.473 4.450 3.960 0.028 0.000 0.342 160 G C 0.018 174.926 174.900 0.013 0.000 1.101 160 G CA 0.053 45.174 45.100 0.035 0.000 1.225 160 G HN 1.352 nan 8.290 nan 0.000 0.462 161 S N 0.402 116.102 115.700 -0.001 0.000 3.929 161 S HA -0.172 4.315 4.470 0.028 0.000 0.351 161 S C 0.381 175.029 174.600 0.080 0.000 1.021 161 S CA 0.805 58.972 58.200 -0.056 0.000 1.049 161 S CB -1.494 61.649 63.200 -0.095 0.000 0.872 161 S HN 0.997 nan 8.310 nan 0.000 0.479 162 T N 2.592 117.250 114.554 0.173 0.000 2.881 162 T HA 0.369 4.736 4.350 0.028 0.000 0.291 162 T C -0.415 174.338 174.700 0.088 0.000 0.990 162 T CA -0.700 61.465 62.100 0.109 0.000 0.976 162 T CB 1.300 70.201 68.868 0.055 0.000 0.970 162 T HN 0.393 nan 8.240 nan 0.000 0.438 163 N N 2.420 121.139 118.700 0.032 0.000 2.468 163 N HA 0.035 4.792 4.740 0.028 0.000 0.265 163 N C 0.841 176.274 175.510 -0.128 0.000 1.199 163 N CA 0.134 53.117 53.050 -0.112 0.000 0.928 163 N CB 0.961 39.391 38.487 -0.096 0.000 1.059 163 N HN 0.809 nan 8.380 nan 0.000 0.467 164 T N 1.054 115.493 114.554 -0.190 0.000 3.182 164 T HA 0.261 4.628 4.350 0.028 0.000 0.277 164 T C 0.745 175.342 174.700 -0.172 0.000 1.013 164 T CA -0.527 61.487 62.100 -0.143 0.000 0.900 164 T CB -0.172 68.630 68.868 -0.111 0.000 1.098 164 T HN 0.301 nan 8.240 nan 0.000 0.543 165 I N 2.932 123.365 120.570 -0.229 0.000 2.533 165 I HA 0.415 4.602 4.170 0.028 0.000 0.284 165 I C 1.262 177.188 176.117 -0.317 0.000 1.109 165 I CA -0.276 60.870 61.300 -0.256 0.000 1.412 165 I CB 0.081 37.909 38.000 -0.287 0.000 1.396 165 I HN 0.315 nan 8.210 nan 0.000 0.543 166 G N 5.905 114.543 108.800 -0.271 0.000 2.537 166 G HA2 0.424 4.401 3.960 0.028 0.000 0.297 166 G HA3 0.424 4.401 3.960 0.028 0.000 0.297 166 G C -1.252 173.374 174.900 -0.456 0.000 1.310 166 G CA -0.342 44.588 45.100 -0.283 0.000 1.027 166 G HN 0.429 nan 8.290 nan 0.000 0.505 167 Y N -0.244 119.979 120.300 -0.128 0.000 2.387 167 Y HA 0.362 4.929 4.550 0.029 0.000 0.330 167 Y C -1.155 174.711 175.900 -0.057 0.000 1.133 167 Y CA -2.016 55.971 58.100 -0.189 0.000 1.152 167 Y CB 2.514 40.877 38.460 -0.162 0.000 1.215 167 Y HN 0.299 nan 8.280 nan 0.000 0.466 168 P HA -0.000 nan 4.420 nan 0.000 0.249 168 P C 0.906 178.180 177.300 -0.042 0.000 1.229 168 P CA 0.936 64.123 63.100 0.144 0.000 0.788 168 P CB 0.122 32.031 31.700 0.348 0.000 1.072 169 A N 1.403 124.165 122.820 -0.097 0.000 1.958 169 A HA -0.236 4.100 4.320 0.028 0.000 0.221 169 A C 2.287 179.744 177.584 -0.210 0.000 1.178 169 A CA 1.897 53.859 52.037 -0.124 0.000 0.642 169 A CB -1.317 17.607 19.000 -0.127 0.000 0.816 169 A HN 0.172 nan 8.150 nan 0.000 0.453 170 K N -1.786 118.353 120.400 -0.436 0.000 2.442 170 K HA -0.054 4.283 4.320 0.028 0.000 0.198 170 K C -0.577 175.866 176.600 -0.263 0.000 1.042 170 K CA 0.047 56.044 56.287 -0.484 0.000 0.958 170 K CB -0.151 31.783 32.500 -0.943 0.000 0.766 170 K HN 0.511 nan 8.250 nan 0.000 0.474 171 Y N 1.262 121.559 120.300 -0.004 0.000 2.336 171 Y HA -0.045 4.524 4.550 0.031 0.000 0.331 171 Y C 1.232 177.110 175.900 -0.037 0.000 1.211 171 Y CA -0.812 57.307 58.100 0.032 0.000 1.346 171 Y CB 0.673 39.173 38.460 0.067 0.000 1.271 171 Y HN -0.011 nan 8.280 nan 0.000 0.538 172 D N 0.452 120.952 120.400 0.166 0.000 2.133 172 D HA -0.167 4.490 4.640 0.028 0.000 0.195 172 D C 1.711 177.955 176.300 -0.094 0.000 0.997 172 D CA 2.032 56.054 54.000 0.036 0.000 0.840 172 D CB -0.163 40.670 40.800 0.055 0.000 0.947 172 D HN 0.558 nan 8.370 nan 0.000 0.452 173 S N -0.651 114.972 115.700 -0.128 0.000 2.603 173 S HA 0.123 4.610 4.470 0.028 0.000 0.220 173 S C 0.635 174.957 174.600 -0.463 0.000 0.967 173 S CA -0.345 57.567 58.200 -0.480 0.000 0.920 173 S CB 0.274 63.361 63.200 -0.187 0.000 0.773 173 S HN -0.091 nan 8.310 nan 0.000 0.529 174 V N 1.955 121.762 119.914 -0.179 0.000 2.555 174 V HA 0.449 4.586 4.120 0.028 0.000 0.302 174 V C -0.216 175.824 176.094 -0.092 0.000 1.038 174 V CA -1.045 61.198 62.300 -0.095 0.000 0.887 174 V CB 1.649 33.496 31.823 0.039 0.000 0.991 174 V HN 0.345 nan 8.190 nan 0.000 0.434 175 I N 3.875 124.403 120.570 -0.070 0.000 2.322 175 I HA 0.428 4.615 4.170 0.028 0.000 0.292 175 I C 0.809 176.910 176.117 -0.027 0.000 1.060 175 I CA 0.053 61.327 61.300 -0.043 0.000 1.309 175 I CB 1.020 39.010 38.000 -0.015 0.000 1.415 175 I HN 0.723 nan 8.210 nan 0.000 0.492 176 A N 7.320 130.114 122.820 -0.042 0.000 2.347 176 A HA 0.546 4.883 4.320 0.028 0.000 0.287 176 A C -0.180 177.386 177.584 -0.030 0.000 1.199 176 A CA -0.348 51.659 52.037 -0.050 0.000 0.851 176 A CB 0.239 19.185 19.000 -0.090 0.000 1.118 176 A HN 0.498 nan 8.150 nan 0.000 0.525 177 V N 3.286 123.195 119.914 -0.007 0.000 2.398 177 V HA 0.626 4.763 4.120 0.028 0.000 0.286 177 V C 1.035 177.138 176.094 0.015 0.000 1.026 177 V CA -0.010 62.299 62.300 0.015 0.000 0.868 177 V CB 1.227 33.078 31.823 0.047 0.000 0.982 177 V HN 1.065 nan 8.190 nan 0.000 0.443 178 G N 2.705 111.507 108.800 0.004 0.000 2.531 178 G HA2 0.752 4.729 3.960 0.028 0.000 0.313 178 G HA3 0.752 4.729 3.960 0.028 0.000 0.313 178 G C -0.641 174.275 174.900 0.026 0.000 1.238 178 G CA -0.275 44.821 45.100 -0.007 0.000 0.994 178 G HN 1.103 nan 8.290 nan 0.000 0.493 179 A N -0.896 121.924 122.820 -0.000 0.000 2.355 179 A HA 0.765 5.102 4.320 0.028 0.000 0.317 179 A C -0.236 177.316 177.584 -0.054 0.000 1.094 179 A CA -0.425 51.624 52.037 0.020 0.000 0.764 179 A CB 1.569 20.655 19.000 0.143 0.000 1.230 179 A HN 1.839 nan 8.150 nan 0.000 0.448 180 V N -0.189 119.735 119.914 0.015 0.000 3.113 180 V HA 0.869 5.006 4.120 0.028 0.000 0.316 180 V C -0.473 175.672 176.094 0.084 0.000 1.125 180 V CA -0.724 61.592 62.300 0.028 0.000 1.026 180 V CB 1.741 33.602 31.823 0.063 0.000 1.080 180 V HN 0.967 nan 8.190 nan 0.000 0.444 181 D N 0.441 120.879 120.400 0.063 0.000 2.564 181 D HA 0.363 5.020 4.640 0.028 0.000 0.273 181 D C 1.339 177.645 176.300 0.009 0.000 1.192 181 D CA 0.131 54.175 54.000 0.073 0.000 1.080 181 D CB 0.691 41.487 40.800 -0.006 0.000 1.160 181 D HN 0.700 nan 8.370 nan 0.000 0.607 182 S N -1.037 114.457 115.700 -0.343 0.000 2.442 182 S HA -0.193 4.293 4.470 0.028 0.000 0.236 182 S C 1.058 175.540 174.600 -0.197 0.000 1.007 182 S CA 0.960 58.801 58.200 -0.598 0.000 0.965 182 S CB -0.988 61.621 63.200 -0.984 0.000 0.773 182 S HN 0.549 nan 8.310 nan 0.000 0.504 183 N N 0.809 119.432 118.700 -0.127 0.000 2.461 183 N HA 0.184 4.940 4.740 0.028 0.000 0.188 183 N C -0.091 175.403 175.510 -0.027 0.000 1.134 183 N CA 0.432 53.443 53.050 -0.066 0.000 0.878 183 N CB 0.054 38.506 38.487 -0.058 0.000 0.972 183 N HN 0.260 nan 8.380 nan 0.000 0.456 184 S N -0.709 114.990 115.700 -0.002 0.000 3.228 184 S HA -0.180 4.306 4.470 0.028 0.000 0.282 184 S C -0.383 174.234 174.600 0.029 0.000 1.286 184 S CA 0.467 58.679 58.200 0.020 0.000 1.066 184 S CB -1.723 61.478 63.200 0.002 0.000 1.277 184 S HN 0.551 nan 8.310 nan 0.000 0.661 185 N N 0.874 119.591 118.700 0.027 0.000 2.508 185 N HA 0.389 5.146 4.740 0.028 0.000 0.285 185 N C 0.021 175.572 175.510 0.069 0.000 1.144 185 N CA -0.803 52.285 53.050 0.062 0.000 0.978 185 N CB 0.536 39.035 38.487 0.021 0.000 1.180 185 N HN 0.280 nan 8.380 nan 0.000 0.484 186 R N 1.217 121.794 120.500 0.128 0.000 2.623 186 R HA 0.211 4.568 4.340 0.028 0.000 0.271 186 R C -0.711 175.496 176.300 -0.154 0.000 1.043 186 R CA -0.350 55.727 56.100 -0.039 0.000 1.083 186 R CB 0.324 30.504 30.300 -0.200 0.000 0.974 186 R HN 0.609 nan 8.270 nan 0.000 0.436 187 A N 2.873 125.505 122.820 -0.313 0.000 2.331 187 A HA 0.166 4.503 4.320 0.028 0.000 0.283 187 A C 1.162 178.398 177.584 -0.581 0.000 1.142 187 A CA -0.089 51.626 52.037 -0.536 0.000 0.812 187 A CB 0.784 19.162 19.000 -1.036 0.000 1.074 187 A HN 0.984 nan 8.150 nan 0.000 0.497 188 S N 1.439 116.933 115.700 -0.343 0.000 2.488 188 S HA -0.207 4.280 4.470 0.028 0.000 0.246 188 S C 0.979 175.513 174.600 -0.110 0.000 0.992 188 S CA 1.820 59.921 58.200 -0.165 0.000 0.963 188 S CB -0.759 62.421 63.200 -0.034 0.000 0.754 188 S HN 1.097 nan 8.310 nan 0.000 0.519 189 F N 0.892 120.846 119.950 0.007 0.000 2.749 189 F HA 0.521 5.051 4.527 0.005 0.000 0.300 189 F C 0.797 176.589 175.800 -0.013 0.000 1.103 189 F CA -0.905 57.095 58.000 0.001 0.000 1.342 189 F CB -0.760 38.244 39.000 0.007 0.000 1.098 189 F HN 0.080 nan 8.300 nan 0.000 0.586 190 S N 1.512 117.085 115.700 -0.212 0.000 2.498 190 S HA 0.222 4.708 4.470 0.028 0.000 0.281 190 S C 0.549 175.104 174.600 -0.074 0.000 1.265 190 S CA -0.388 57.759 58.200 -0.089 0.000 1.071 190 S CB -0.052 63.014 63.200 -0.223 0.000 0.894 190 S HN 0.370 nan 8.310 nan 0.000 0.491 191 S N 2.695 118.365 115.700 -0.051 0.000 2.572 191 S HA 0.311 4.798 4.470 0.028 0.000 0.267 191 S C 0.044 174.499 174.600 -0.243 0.000 1.361 191 S CA -0.236 57.890 58.200 -0.123 0.000 1.009 191 S CB 0.634 63.763 63.200 -0.119 0.000 0.888 191 S HN 0.909 nan 8.310 nan 0.000 0.553 192 V N -1.542 118.151 119.914 -0.368 0.000 2.962 192 V HA 1.083 5.219 4.120 0.028 0.000 0.313 192 V C 0.003 175.562 176.094 -0.892 0.000 1.099 192 V CA -0.125 61.751 62.300 -0.708 0.000 0.971 192 V CB 1.377 32.654 31.823 -0.909 0.000 1.028 192 V HN 1.231 nan 8.190 nan 0.000 0.430 193 G N 0.794 108.892 108.800 -1.170 0.000 2.339 193 G HA2 0.614 4.590 3.960 0.028 0.000 0.302 193 G HA3 0.614 4.590 3.960 0.028 0.000 0.302 193 G C 0.266 174.886 174.900 -0.466 0.000 1.425 193 G CA -0.084 44.529 45.100 -0.810 0.000 0.899 193 G HN 1.716 nan 8.290 nan 0.000 0.619 194 A N -0.710 121.997 122.820 -0.187 0.000 2.070 194 A HA 0.115 4.452 4.320 0.028 0.000 0.220 194 A C 1.771 179.302 177.584 -0.089 0.000 1.159 194 A CA 2.402 54.401 52.037 -0.063 0.000 0.656 194 A CB -0.300 18.705 19.000 0.008 0.000 0.800 194 A HN 0.666 nan 8.150 nan 0.000 0.453 195 E N -0.843 119.274 120.200 -0.138 0.000 2.481 195 E HA 0.125 4.492 4.350 0.028 0.000 0.195 195 E C 0.226 176.753 176.600 -0.122 0.000 1.047 195 E CA -0.323 56.005 56.400 -0.120 0.000 0.867 195 E CB -0.150 29.460 29.700 -0.149 0.000 0.858 195 E HN 0.438 nan 8.360 nan 0.000 0.513 196 L N 1.428 122.557 121.223 -0.157 0.000 2.559 196 L HA -0.034 4.323 4.340 0.028 0.000 0.274 196 L C 1.041 177.869 176.870 -0.071 0.000 1.205 196 L CA 0.904 55.663 54.840 -0.136 0.000 0.907 196 L CB 0.641 42.587 42.059 -0.189 0.000 1.153 196 L HN 0.019 nan 8.230 nan 0.000 0.490 197 E N 3.407 123.578 120.200 -0.047 0.000 2.228 197 E HA 0.215 4.582 4.350 0.028 0.000 0.197 197 E C -0.360 176.244 176.600 0.006 0.000 0.909 197 E CA 0.651 57.041 56.400 -0.016 0.000 0.911 197 E CB 0.655 30.345 29.700 -0.017 0.000 0.887 197 E HN 0.547 nan 8.360 nan 0.000 0.481 198 V N -1.761 118.158 119.914 0.007 0.000 3.232 198 V HA 0.556 4.692 4.120 0.028 0.000 0.303 198 V C -0.815 175.295 176.094 0.027 0.000 1.311 198 V CA -1.223 61.092 62.300 0.025 0.000 1.061 198 V CB 1.860 33.702 31.823 0.031 0.000 1.085 198 V HN -0.045 nan 8.190 nan 0.000 0.447 199 M N 1.202 120.826 119.600 0.039 0.000 2.716 199 M HA 0.986 5.482 4.480 0.028 0.000 0.307 199 M C -0.176 176.141 176.300 0.029 0.000 1.223 199 M CA -0.318 55.006 55.300 0.041 0.000 0.871 199 M CB 1.871 34.515 32.600 0.073 0.000 1.739 199 M HN 1.418 nan 8.290 nan 0.000 0.475 200 A N 1.282 124.110 122.820 0.014 0.000 2.586 200 A HA 0.827 5.164 4.320 0.028 0.000 0.290 200 A C -2.922 174.599 177.584 -0.106 0.000 1.086 200 A CA -1.243 50.762 52.037 -0.053 0.000 0.665 200 A CB 1.062 20.058 19.000 -0.008 0.000 1.279 200 A HN 0.498 nan 8.150 nan 0.000 0.423 201 P HA 0.264 nan 4.420 nan 0.000 0.262 201 P C 0.684 177.958 177.300 -0.043 0.000 1.199 201 P CA 1.077 64.026 63.100 -0.251 0.000 0.763 201 P CB 0.659 31.971 31.700 -0.647 0.000 0.790 202 G N 2.145 111.039 108.800 0.158 0.000 3.443 202 G HA2 0.411 4.387 3.960 0.028 0.000 0.252 202 G HA3 0.411 4.387 3.960 0.028 0.000 0.252 202 G C 0.020 175.155 174.900 0.392 0.000 1.015 202 G CA 0.163 45.430 45.100 0.279 0.000 0.891 202 G HN 0.662 nan 8.290 nan 0.000 0.510 203 A N 0.041 123.088 122.820 0.379 0.000 2.304 203 A HA 0.659 4.996 4.320 0.028 0.000 0.323 203 A C 1.149 178.951 177.584 0.362 0.000 1.195 203 A CA 0.193 52.464 52.037 0.390 0.000 0.826 203 A CB 0.572 19.758 19.000 0.310 0.000 1.184 203 A HN 1.637 nan 8.150 nan 0.000 0.496 204 G N 1.159 110.129 108.800 0.282 0.000 2.366 204 G HA2 -0.081 3.895 3.960 0.028 0.000 0.299 204 G HA3 -0.081 3.895 3.960 0.028 0.000 0.299 204 G C -0.017 175.107 174.900 0.374 0.000 1.020 204 G CA 0.341 45.605 45.100 0.274 0.000 1.026 204 G HN 1.338 nan 8.290 nan 0.000 0.512 205 V N 0.830 120.940 119.914 0.328 0.000 2.406 205 V HA 0.436 4.573 4.120 0.028 0.000 0.272 205 V C 0.225 176.563 176.094 0.406 0.000 1.043 205 V CA -0.967 61.523 62.300 0.317 0.000 0.915 205 V CB 1.238 33.242 31.823 0.302 0.000 0.988 205 V HN 0.363 nan 8.190 nan 0.000 0.466 206 Y N 4.325 124.722 120.300 0.161 0.000 2.326 206 Y HA 0.646 5.210 4.550 0.024 0.000 0.337 206 Y C 0.337 176.222 175.900 -0.026 0.000 1.023 206 Y CA 0.328 58.510 58.100 0.135 0.000 1.143 206 Y CB 1.502 40.025 38.460 0.105 0.000 1.183 206 Y HN 0.720 nan 8.280 nan 0.000 0.485 207 S N 2.335 117.760 115.700 -0.457 0.000 2.727 207 S HA 0.486 4.973 4.470 0.028 0.000 0.278 207 S C -1.072 173.293 174.600 -0.393 0.000 1.186 207 S CA -0.405 57.439 58.200 -0.593 0.000 0.836 207 S CB 0.512 63.115 63.200 -0.995 0.000 1.186 207 S HN 0.800 nan 8.310 nan 0.000 0.499 208 T N 0.794 115.171 114.554 -0.295 0.000 2.932 208 T HA 0.436 4.803 4.350 0.028 0.000 0.312 208 T C -0.871 173.770 174.700 -0.099 0.000 1.071 208 T CA 0.204 62.099 62.100 -0.342 0.000 1.128 208 T CB 0.194 68.623 68.868 -0.731 0.000 0.984 208 T HN 0.524 nan 8.240 nan 0.000 0.549 209 Y N 1.752 121.938 120.300 -0.190 0.000 2.534 209 Y HA 0.440 5.006 4.550 0.028 0.000 0.345 209 Y C -2.686 173.219 175.900 0.008 0.000 1.031 209 Y CA -2.660 55.421 58.100 -0.031 0.000 1.022 209 Y CB 2.072 40.545 38.460 0.022 0.000 1.292 209 Y HN 0.517 nan 8.280 nan 0.000 0.459 210 P HA -0.010 nan 4.420 nan 0.000 0.259 210 P C -0.589 176.647 177.300 -0.107 0.000 1.163 210 P CA 1.686 64.653 63.100 -0.223 0.000 0.760 210 P CB 0.119 31.604 31.700 -0.359 0.000 0.762 211 T N 2.681 117.173 114.554 -0.102 0.000 3.944 211 T HA -0.134 4.233 4.350 0.028 0.000 0.376 211 T C 0.262 174.846 174.700 -0.194 0.000 0.759 211 T CA 0.204 62.229 62.100 -0.124 0.000 2.034 211 T CB -2.405 66.416 68.868 -0.078 0.000 1.791 211 T HN 0.711 nan 8.240 nan 0.000 0.846 212 N N -1.037 117.419 118.700 -0.407 0.000 2.696 212 N HA -0.163 4.594 4.740 0.028 0.000 0.249 212 N C 0.198 175.392 175.510 -0.527 0.000 1.090 212 N CA 1.913 54.542 53.050 -0.703 0.000 0.716 212 N CB -1.086 37.164 38.487 -0.394 0.000 1.020 212 N HN 0.889 nan 8.380 nan 0.000 0.548 213 T N -1.680 112.635 114.554 -0.400 0.000 2.724 213 T HA 0.753 5.119 4.350 0.028 0.000 0.274 213 T C -1.593 172.764 174.700 -0.571 0.000 0.984 213 T CA -0.473 61.452 62.100 -0.292 0.000 1.024 213 T CB 0.832 69.708 68.868 0.013 0.000 1.320 213 T HN 0.060 nan 8.240 nan 0.000 0.555 214 Y N -0.309 120.049 120.300 0.098 0.000 2.457 214 Y HA 0.751 5.317 4.550 0.026 0.000 0.343 214 Y C 0.111 175.953 175.900 -0.097 0.000 0.994 214 Y CA -0.980 57.050 58.100 -0.117 0.000 1.031 214 Y CB 1.999 40.183 38.460 -0.461 0.000 1.246 214 Y HN 0.853 nan 8.280 nan 0.000 0.449 215 A N 0.691 123.502 122.820 -0.016 0.000 2.532 215 A HA 0.918 5.255 4.320 0.028 0.000 0.290 215 A C -1.054 176.676 177.584 0.243 0.000 1.143 215 A CA -0.903 51.139 52.037 0.008 0.000 0.728 215 A CB 1.454 20.126 19.000 -0.547 0.000 1.317 215 A HN 0.568 nan 8.150 nan 0.000 0.414 216 T N 1.179 115.856 114.554 0.205 0.000 2.797 216 T HA 0.647 5.013 4.350 0.028 0.000 0.279 216 T C -0.605 174.097 174.700 0.003 0.000 0.991 216 T CA -0.016 62.237 62.100 0.254 0.000 0.979 216 T CB 0.336 69.351 68.868 0.245 0.000 0.943 216 T HN 0.448 nan 8.240 nan 0.000 0.444 217 L N 3.002 124.207 121.223 -0.030 0.000 2.327 217 L HA 0.640 4.997 4.340 0.028 0.000 0.258 217 L C -0.576 176.289 176.870 -0.007 0.000 1.024 217 L CA -1.236 53.511 54.840 -0.154 0.000 0.825 217 L CB 2.264 44.048 42.059 -0.459 0.000 1.386 217 L HN 0.456 nan 8.230 nan 0.000 0.417 218 N N 0.114 118.773 118.700 -0.069 0.000 2.292 218 N HA 0.870 5.627 4.740 0.028 0.000 0.303 218 N C -0.512 174.835 175.510 -0.271 0.000 1.140 218 N CA -0.289 52.711 53.050 -0.084 0.000 0.788 218 N CB 2.275 40.662 38.487 -0.166 0.000 1.361 218 N HN 0.843 nan 8.380 nan 0.000 0.489 219 G N -1.362 107.268 108.800 -0.284 0.000 2.317 219 G HA2 -0.030 3.946 3.960 0.028 0.000 0.445 219 G HA3 -0.030 3.946 3.960 0.028 0.000 0.445 219 G C 0.355 175.381 174.900 0.209 0.000 1.486 219 G CA -0.083 44.868 45.100 -0.248 0.000 0.991 219 G HN 0.565 nan 8.290 nan 0.000 0.660 220 T N -1.911 112.799 114.554 0.260 0.000 3.113 220 T HA 0.090 4.456 4.350 0.028 0.000 0.263 220 T C 2.088 176.882 174.700 0.157 0.000 1.143 220 T CA 1.990 64.227 62.100 0.228 0.000 1.090 220 T CB 0.027 69.001 68.868 0.176 0.000 0.922 220 T HN 0.593 nan 8.240 nan 0.000 0.521 221 S N 0.584 116.370 115.700 0.144 0.000 2.522 221 S HA 0.242 4.729 4.470 0.028 0.000 0.227 221 S C 1.474 176.129 174.600 0.091 0.000 0.986 221 S CA 0.389 58.673 58.200 0.140 0.000 0.929 221 S CB -0.253 63.111 63.200 0.274 0.000 0.769 221 S HN 0.370 nan 8.310 nan 0.000 0.529 222 M N 0.306 119.992 119.600 0.143 0.000 2.567 222 M HA 0.376 4.873 4.480 0.028 0.000 0.261 222 M C 2.015 178.476 176.300 0.269 0.000 1.180 222 M CA 0.371 55.778 55.300 0.177 0.000 1.143 222 M CB -0.356 32.380 32.600 0.227 0.000 1.319 222 M HN 0.256 nan 8.290 nan 0.000 0.490 223 A N -1.076 121.900 122.820 0.260 0.000 1.897 223 A HA -0.090 4.246 4.320 0.028 0.000 0.215 223 A C 2.267 180.000 177.584 0.248 0.000 1.181 223 A CA 1.876 54.083 52.037 0.285 0.000 0.620 223 A CB -1.075 18.023 19.000 0.163 0.000 0.821 223 A HN 0.394 nan 8.150 nan 0.000 0.443 224 S N 0.187 115.977 115.700 0.150 0.000 2.368 224 S HA -0.130 4.357 4.470 0.028 0.000 0.226 224 S C -0.139 174.505 174.600 0.074 0.000 1.044 224 S CA 1.939 60.197 58.200 0.098 0.000 1.062 224 S CB -0.883 62.362 63.200 0.075 0.000 0.931 224 S HN 0.495 nan 8.310 nan 0.000 0.440 225 P HA -0.086 nan 4.420 nan 0.000 0.222 225 P C 0.529 177.777 177.300 -0.086 0.000 1.147 225 P CA 1.402 64.467 63.100 -0.058 0.000 0.790 225 P CB -0.308 31.310 31.700 -0.137 0.000 0.780 226 H N -0.719 118.356 119.070 0.009 0.000 2.357 226 H HA -0.045 4.526 4.556 0.025 0.000 0.301 226 H C 1.962 177.300 175.328 0.018 0.000 1.082 226 H CA 1.216 57.267 56.048 0.005 0.000 1.342 226 H CB -0.651 29.112 29.762 0.001 0.000 1.389 226 H HN -0.105 nan 8.280 nan 0.000 0.511 227 V N 0.385 120.388 119.914 0.148 0.000 2.591 227 V HA -0.142 3.995 4.120 0.028 0.000 0.249 227 V C 2.435 178.571 176.094 0.071 0.000 1.053 227 V CA 1.308 63.666 62.300 0.097 0.000 1.068 227 V CB -0.691 31.180 31.823 0.081 0.000 0.689 227 V HN 0.543 nan 8.190 nan 0.000 0.462 228 A N 0.711 123.565 122.820 0.057 0.000 1.930 228 A HA -0.014 4.323 4.320 0.028 0.000 0.217 228 A C 2.373 179.983 177.584 0.044 0.000 1.175 228 A CA 1.720 53.786 52.037 0.049 0.000 0.627 228 A CB -0.950 18.074 19.000 0.039 0.000 0.815 228 A HN 0.505 nan 8.150 nan 0.000 0.443 229 G N -0.720 108.098 108.800 0.030 0.000 2.421 229 G HA2 0.115 4.092 3.960 0.028 0.000 0.217 229 G HA3 0.115 4.092 3.960 0.028 0.000 0.217 229 G C 1.654 176.582 174.900 0.047 0.000 1.143 229 G CA 1.152 46.267 45.100 0.026 0.000 0.784 229 G HN 0.713 nan 8.290 nan 0.000 0.541 230 A N 1.234 124.089 122.820 0.059 0.000 1.898 230 A HA 0.344 4.681 4.320 0.028 0.000 0.216 230 A C 2.779 180.397 177.584 0.057 0.000 1.181 230 A CA 1.986 54.061 52.037 0.063 0.000 0.620 230 A CB -0.693 18.349 19.000 0.070 0.000 0.819 230 A HN 0.681 nan 8.150 nan 0.000 0.442 231 A N -0.126 122.729 122.820 0.059 0.000 1.933 231 A HA 0.163 4.499 4.320 0.028 0.000 0.218 231 A C 2.437 180.055 177.584 0.056 0.000 1.175 231 A CA 1.991 54.064 52.037 0.059 0.000 0.628 231 A CB -0.839 18.200 19.000 0.064 0.000 0.814 231 A HN 0.998 nan 8.150 nan 0.000 0.444 232 A N -0.869 121.984 122.820 0.055 0.000 1.929 232 A HA 0.093 4.430 4.320 0.028 0.000 0.216 232 A C 1.963 179.580 177.584 0.054 0.000 1.176 232 A CA 1.436 53.507 52.037 0.056 0.000 0.628 232 A CB -0.413 18.620 19.000 0.056 0.000 0.816 232 A HN 0.371 nan 8.150 nan 0.000 0.444 233 L N -0.130 121.125 121.223 0.054 0.000 2.046 233 L HA -0.078 4.279 4.340 0.028 0.000 0.208 233 L C 2.360 179.241 176.870 0.018 0.000 1.077 233 L CA 1.423 56.297 54.840 0.057 0.000 0.747 233 L CB -0.886 41.210 42.059 0.063 0.000 0.896 233 L HN 0.391 nan 8.230 nan 0.000 0.432 234 I N -1.513 119.070 120.570 0.022 0.000 2.226 234 I HA -0.294 3.893 4.170 0.028 0.000 0.245 234 I C 2.155 178.279 176.117 0.011 0.000 1.100 234 I CA 0.585 61.897 61.300 0.019 0.000 1.374 234 I CB -0.176 37.857 38.000 0.055 0.000 1.057 234 I HN 0.188 nan 8.210 nan 0.000 0.413 235 L N 0.493 121.733 121.223 0.028 0.000 2.141 235 L HA -0.144 4.213 4.340 0.028 0.000 0.209 235 L C 2.760 179.636 176.870 0.010 0.000 1.094 235 L CA 2.067 56.926 54.840 0.031 0.000 0.763 235 L CB -1.219 40.865 42.059 0.042 0.000 0.908 235 L HN 0.348 nan 8.230 nan 0.000 0.437 236 S N -1.843 113.865 115.700 0.013 0.000 2.522 236 S HA -0.149 4.337 4.470 0.028 0.000 0.227 236 S C 1.935 176.527 174.600 -0.012 0.000 0.986 236 S CA 0.864 59.093 58.200 0.048 0.000 0.929 236 S CB -0.003 63.267 63.200 0.117 0.000 0.769 236 S HN 0.448 nan 8.310 nan 0.000 0.529 237 K N 0.352 120.600 120.400 -0.254 0.000 2.262 237 K HA 0.120 4.457 4.320 0.028 0.000 0.200 237 K C 0.087 176.262 176.600 -0.708 0.000 1.058 237 K CA 0.328 56.174 56.287 -0.734 0.000 0.974 237 K CB 0.274 32.127 32.500 -1.078 0.000 0.910 237 K HN 0.392 nan 8.250 nan 0.000 0.484 238 H N 0.665 119.656 119.070 -0.132 0.000 2.340 238 H HA 0.220 4.792 4.556 0.027 0.000 0.233 238 H C -2.300 173.006 175.328 -0.037 0.000 1.435 238 H CA -2.078 53.923 56.048 -0.077 0.000 1.389 238 H CB 1.449 31.165 29.762 -0.076 0.000 1.491 238 H HN 0.176 nan 8.280 nan 0.000 0.518 239 P HA -0.112 nan 4.420 nan 0.000 0.231 239 P C 0.914 178.238 177.300 0.040 0.000 1.158 239 P CA 0.992 64.114 63.100 0.038 0.000 0.763 239 P CB 0.020 31.737 31.700 0.028 0.000 0.805 240 N N -1.166 117.566 118.700 0.053 0.000 2.422 240 N HA 0.004 4.761 4.740 0.028 0.000 0.181 240 N C 0.480 176.001 175.510 0.020 0.000 1.080 240 N CA -0.042 53.028 53.050 0.032 0.000 0.893 240 N CB -0.542 37.965 38.487 0.033 0.000 0.973 240 N HN 0.069 nan 8.380 nan 0.000 0.456 241 L N 1.591 122.833 121.223 0.031 0.000 2.461 241 L HA 0.142 4.498 4.340 0.028 0.000 0.272 241 L C 0.738 177.609 176.870 0.002 0.000 1.197 241 L CA -0.615 54.233 54.840 0.013 0.000 0.836 241 L CB 0.553 42.629 42.059 0.027 0.000 1.105 241 L HN 0.298 nan 8.230 nan 0.000 0.477 242 S N 1.119 116.811 115.700 -0.013 0.000 2.707 242 S HA 0.500 4.987 4.470 0.028 0.000 0.276 242 S C 0.954 175.542 174.600 -0.020 0.000 1.179 242 S CA -0.268 57.912 58.200 -0.033 0.000 0.992 242 S CB 1.633 64.798 63.200 -0.059 0.000 1.030 242 S HN 0.674 nan 8.310 nan 0.000 0.554 243 A N 1.703 124.493 122.820 -0.050 0.000 1.873 243 A HA -0.116 4.221 4.320 0.028 0.000 0.218 243 A C 2.444 180.081 177.584 0.088 0.000 1.193 243 A CA 2.504 54.550 52.037 0.015 0.000 0.629 243 A CB -1.888 17.076 19.000 -0.059 0.000 0.826 243 A HN 1.363 nan 8.150 nan 0.000 0.447 244 S N -0.639 115.065 115.700 0.008 0.000 2.399 244 S HA -0.253 4.234 4.470 0.028 0.000 0.231 244 S C 1.950 176.595 174.600 0.075 0.000 1.022 244 S CA 1.516 59.782 58.200 0.111 0.000 0.983 244 S CB -0.506 62.718 63.200 0.040 0.000 0.803 244 S HN 0.689 nan 8.310 nan 0.000 0.480 245 Q N 0.507 120.325 119.800 0.030 0.000 2.049 245 Q HA 0.015 4.372 4.340 0.028 0.000 0.198 245 Q C 2.415 178.433 176.000 0.030 0.000 0.971 245 Q CA 1.484 57.297 55.803 0.017 0.000 0.833 245 Q CB -0.394 28.339 28.738 -0.008 0.000 0.896 245 Q HN 0.477 nan 8.270 nan 0.000 0.434 246 V N 0.975 120.915 119.914 0.043 0.000 2.287 246 V HA -0.306 3.831 4.120 0.028 0.000 0.248 246 V C 2.360 178.494 176.094 0.065 0.000 1.053 246 V CA 1.994 64.326 62.300 0.053 0.000 1.027 246 V CB -0.573 31.288 31.823 0.064 0.000 0.646 246 V HN 0.333 nan 8.190 nan 0.000 0.447 247 R N 0.080 120.636 120.500 0.093 0.000 2.083 247 R HA -0.222 4.135 4.340 0.028 0.000 0.237 247 R C 2.336 178.678 176.300 0.070 0.000 1.137 247 R CA 2.137 58.295 56.100 0.096 0.000 0.951 247 R CB -0.486 29.905 30.300 0.153 0.000 0.851 247 R HN 0.602 nan 8.270 nan 0.000 0.434 248 N N 0.126 118.866 118.700 0.066 0.000 2.120 248 N HA -0.171 4.585 4.740 0.028 0.000 0.188 248 N C 1.702 177.233 175.510 0.036 0.000 1.024 248 N CA 1.034 54.113 53.050 0.048 0.000 0.852 248 N CB 0.056 38.567 38.487 0.039 0.000 1.003 248 N HN 0.223 nan 8.380 nan 0.000 0.424 249 R N 0.665 121.182 120.500 0.029 0.000 2.096 249 R HA -0.144 4.213 4.340 0.028 0.000 0.240 249 R C 2.167 178.486 176.300 0.032 0.000 1.139 249 R CA 0.763 56.876 56.100 0.022 0.000 0.952 249 R CB -0.958 29.353 30.300 0.018 0.000 0.854 249 R HN 0.240 nan 8.270 nan 0.000 0.436 250 L N 1.023 122.270 121.223 0.040 0.000 1.989 250 L HA -0.180 4.176 4.340 0.028 0.000 0.211 250 L C 2.623 179.518 176.870 0.042 0.000 1.071 250 L CA 2.305 57.171 54.840 0.043 0.000 0.749 250 L CB -1.158 40.930 42.059 0.048 0.000 0.890 250 L HN 0.277 nan 8.230 nan 0.000 0.431 251 S N -2.780 112.945 115.700 0.042 0.000 2.414 251 S HA -0.063 4.424 4.470 0.028 0.000 0.227 251 S C 1.957 176.585 174.600 0.046 0.000 1.022 251 S CA 0.880 59.106 58.200 0.043 0.000 0.958 251 S CB -0.430 62.795 63.200 0.041 0.000 0.797 251 S HN 0.357 nan 8.310 nan 0.000 0.493 252 S N 2.008 117.732 115.700 0.041 0.000 2.428 252 S HA -0.024 4.463 4.470 0.028 0.000 0.230 252 S C 1.872 176.495 174.600 0.040 0.000 1.014 252 S CA 1.357 59.580 58.200 0.039 0.000 0.957 252 S CB -0.542 62.675 63.200 0.029 0.000 0.784 252 S HN 0.918 nan 8.310 nan 0.000 0.499 253 T N -0.369 114.207 114.554 0.038 0.000 3.105 253 T HA 0.598 4.965 4.350 0.028 0.000 0.253 253 T C 0.480 175.206 174.700 0.043 0.000 1.047 253 T CA 0.042 62.164 62.100 0.037 0.000 0.944 253 T CB -0.012 68.875 68.868 0.030 0.000 1.016 253 T HN 0.275 nan 8.240 nan 0.000 0.544 254 A N 1.679 124.528 122.820 0.049 0.000 2.483 254 A HA 0.479 4.815 4.320 0.028 0.000 0.238 254 A C 0.591 178.211 177.584 0.059 0.000 1.070 254 A CA -0.218 51.849 52.037 0.049 0.000 0.770 254 A CB -0.146 18.883 19.000 0.048 0.000 1.008 254 A HN 0.377 nan 8.150 nan 0.000 0.497 255 T N 2.687 117.269 114.554 0.047 0.000 2.727 255 T HA 0.233 4.600 4.350 0.028 0.000 0.295 255 T C -0.088 174.644 174.700 0.053 0.000 0.915 255 T CA 0.435 62.567 62.100 0.052 0.000 1.066 255 T CB -0.469 68.416 68.868 0.028 0.000 0.891 255 T HN 0.425 nan 8.240 nan 0.000 0.516 256 Y N 3.902 124.183 120.300 -0.031 0.000 2.811 256 Y HA 0.056 4.624 4.550 0.031 0.000 0.334 256 Y C 0.637 176.459 175.900 -0.129 0.000 1.247 256 Y CA 0.290 58.359 58.100 -0.053 0.000 1.526 256 Y CB 0.267 38.703 38.460 -0.038 0.000 1.284 256 Y HN 0.641 nan 8.280 nan 0.000 0.586 257 L N 4.314 125.124 121.223 -0.688 0.000 3.017 257 L HA 0.456 4.813 4.340 0.028 0.000 0.265 257 L C 0.805 177.034 176.870 -1.068 0.000 1.128 257 L CA 0.471 54.865 54.840 -0.743 0.000 0.984 257 L CB 0.651 42.205 42.059 -0.843 0.000 1.464 257 L HN 0.901 nan 8.230 nan 0.000 0.556 258 G N -0.719 107.355 108.800 -1.210 0.000 2.345 258 G HA2 0.023 4.000 3.960 0.028 0.000 0.285 258 G HA3 0.023 4.000 3.960 0.028 0.000 0.285 258 G C -1.191 173.618 174.900 -0.152 0.000 1.297 258 G CA -0.235 44.541 45.100 -0.540 0.000 0.875 258 G HN -0.222 nan 8.290 nan 0.000 0.506 259 S N -0.324 115.528 115.700 0.253 0.000 2.715 259 S HA 0.204 4.691 4.470 0.028 0.000 0.318 259 S C 2.061 176.866 174.600 0.341 0.000 1.242 259 S CA 1.173 59.572 58.200 0.331 0.000 1.044 259 S CB 0.451 63.920 63.200 0.449 0.000 0.760 259 S HN 2.085 nan 8.310 nan 0.000 0.501 260 S N 4.933 120.768 115.700 0.225 0.000 2.447 260 S HA -0.135 4.352 4.470 0.028 0.000 0.233 260 S C 1.472 176.153 174.600 0.136 0.000 1.006 260 S CA 1.074 59.369 58.200 0.159 0.000 0.957 260 S CB -0.534 62.744 63.200 0.130 0.000 0.773 260 S HN 0.849 nan 8.310 nan 0.000 0.507 261 F N 0.731 120.678 119.950 -0.005 0.000 2.502 261 F HA 0.186 4.729 4.527 0.027 0.000 0.298 261 F C 1.221 176.815 175.800 -0.343 0.000 1.111 261 F CA 0.585 58.481 58.000 -0.174 0.000 1.445 261 F CB -0.046 38.819 39.000 -0.224 0.000 1.081 261 F HN 0.215 nan 8.300 nan 0.000 0.558 262 Y N -2.769 117.543 120.300 0.019 0.000 2.535 262 Y HA 0.153 4.716 4.550 0.021 0.000 0.264 262 Y C 0.595 176.146 175.900 -0.582 0.000 1.087 262 Y CA 0.424 58.338 58.100 -0.311 0.000 1.285 262 Y CB 0.032 38.243 38.460 -0.414 0.000 1.200 262 Y HN -0.020 nan 8.280 nan 0.000 0.514 263 Y N -1.051 119.288 120.300 0.065 0.000 2.563 263 Y HA 0.439 5.008 4.550 0.033 0.000 0.250 263 Y C 1.543 177.405 175.900 -0.063 0.000 1.126 263 Y CA -0.251 57.829 58.100 -0.034 0.000 1.231 263 Y CB 0.535 38.931 38.460 -0.107 0.000 1.288 263 Y HN 0.092 nan 8.280 nan 0.000 0.537 264 G N 1.473 110.312 108.800 0.066 0.000 2.611 264 G HA2 -0.438 3.539 3.960 0.028 0.000 0.301 264 G HA3 -0.438 3.539 3.960 0.028 0.000 0.301 264 G C 0.857 175.787 174.900 0.049 0.000 1.233 264 G CA 0.863 45.983 45.100 0.033 0.000 0.993 264 G HN 0.305 nan 8.290 nan 0.000 0.553 265 K N 1.686 122.112 120.400 0.043 0.000 2.404 265 K HA 0.488 4.825 4.320 0.028 0.000 0.194 265 K C 1.088 177.706 176.600 0.030 0.000 1.023 265 K CA 1.450 57.770 56.287 0.055 0.000 1.094 265 K CB 0.126 32.665 32.500 0.064 0.000 0.841 265 K HN 1.858 nan 8.250 nan 0.000 0.523 266 G N 0.320 109.127 108.800 0.012 0.000 2.362 266 G HA2 -0.146 3.831 3.960 0.028 0.000 0.517 266 G HA3 -0.146 3.831 3.960 0.028 0.000 0.517 266 G C -1.891 173.023 174.900 0.024 0.000 1.256 266 G CA -0.782 44.308 45.100 -0.016 0.000 1.027 266 G HN 0.083 nan 8.290 nan 0.000 0.491 267 L N 1.271 122.501 121.223 0.012 0.000 2.331 267 L HA 0.726 5.083 4.340 0.028 0.000 0.278 267 L C 1.121 178.007 176.870 0.027 0.000 1.106 267 L CA -0.572 54.282 54.840 0.024 0.000 0.824 267 L CB 0.607 42.675 42.059 0.016 0.000 1.142 267 L HN 0.965 nan 8.230 nan 0.000 0.443 268 I N 2.011 122.599 120.570 0.030 0.000 2.892 268 I HA 0.266 4.452 4.170 0.028 0.000 0.287 268 I C -0.148 175.990 176.117 0.035 0.000 1.205 268 I CA 0.190 61.511 61.300 0.036 0.000 1.409 268 I CB 0.328 38.354 38.000 0.044 0.000 1.367 268 I HN 0.762 nan 8.210 nan 0.000 0.597 269 N N 4.517 123.240 118.700 0.039 0.000 2.577 269 N HA 0.269 5.025 4.740 0.028 0.000 0.275 269 N C 0.162 175.697 175.510 0.042 0.000 1.091 269 N CA -0.680 52.393 53.050 0.039 0.000 0.843 269 N CB 1.760 40.268 38.487 0.036 0.000 1.295 269 N HN 0.582 nan 8.380 nan 0.000 0.530 270 V N 2.157 122.099 119.914 0.046 0.000 2.667 270 V HA -0.092 4.045 4.120 0.028 0.000 0.252 270 V C 2.150 178.271 176.094 0.046 0.000 1.065 270 V CA 1.475 63.804 62.300 0.049 0.000 1.083 270 V CB -0.520 31.337 31.823 0.055 0.000 0.692 270 V HN 0.698 nan 8.190 nan 0.000 0.468 271 E N 1.235 121.463 120.200 0.046 0.000 2.072 271 E HA -0.202 4.165 4.350 0.028 0.000 0.191 271 E C 2.216 178.840 176.600 0.040 0.000 0.985 271 E CA 1.430 57.857 56.400 0.046 0.000 0.801 271 E CB -0.184 29.543 29.700 0.046 0.000 0.750 271 E HN 0.556 nan 8.360 nan 0.000 0.452 272 A N 1.129 123.971 122.820 0.036 0.000 1.929 272 A HA 0.041 4.378 4.320 0.028 0.000 0.216 272 A C 2.363 179.965 177.584 0.030 0.000 1.176 272 A CA 1.483 53.539 52.037 0.031 0.000 0.628 272 A CB -0.597 18.420 19.000 0.029 0.000 0.816 272 A HN 0.407 nan 8.150 nan 0.000 0.444 273 A N 0.018 122.858 122.820 0.034 0.000 1.898 273 A HA 0.228 4.565 4.320 0.028 0.000 0.216 273 A C 2.303 179.911 177.584 0.040 0.000 1.181 273 A CA 1.688 53.745 52.037 0.033 0.000 0.620 273 A CB -0.938 18.086 19.000 0.039 0.000 0.819 273 A HN 1.109 nan 8.150 nan 0.000 0.442 274 A N -2.198 120.650 122.820 0.046 0.000 2.264 274 A HA 0.292 4.629 4.320 0.028 0.000 0.207 274 A C 0.778 178.429 177.584 0.111 0.000 1.196 274 A CA 1.253 53.325 52.037 0.058 0.000 0.778 274 A CB -0.417 18.579 19.000 -0.006 0.000 0.779 274 A HN 0.628 nan 8.150 nan 0.000 0.483 275 Q N 0.000 119.842 119.800 0.069 0.000 2.315 275 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 275 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 275 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481