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 1av7_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 XMASPHVAGA 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 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 Q N 1.286 121.069 119.800 -0.029 0.000 2.256 2 Q HA 0.607 4.949 4.340 0.003 0.000 0.257 2 Q C -1.112 174.866 176.000 -0.036 0.000 0.936 2 Q CA -0.171 55.605 55.803 -0.045 0.000 0.903 2 Q CB 1.279 29.997 28.738 -0.032 0.000 1.263 2 Q HN 0.338 nan 8.270 nan 0.000 0.440 3 T N 2.730 117.257 114.554 -0.046 0.000 2.837 3 T HA 0.333 4.685 4.350 0.003 0.000 0.285 3 T C -0.649 174.061 174.700 0.017 0.000 0.984 3 T CA -0.476 61.623 62.100 -0.002 0.000 1.049 3 T CB 1.044 69.942 68.868 0.050 0.000 0.947 3 T HN 0.421 nan 8.240 nan 0.000 0.472 4 V N 6.468 126.399 119.914 0.027 0.000 2.277 4 V HA 0.259 4.381 4.120 0.003 0.000 0.269 4 V C -2.124 174.007 176.094 0.062 0.000 1.036 4 V CA -1.950 60.371 62.300 0.035 0.000 0.821 4 V CB 0.226 32.067 31.823 0.030 0.000 1.052 4 V HN 0.733 nan 8.190 nan 0.000 0.462 5 P HA -0.033 nan 4.420 nan 0.000 0.262 5 P C 0.777 178.096 177.300 0.031 0.000 1.182 5 P CA -0.045 63.102 63.100 0.079 0.000 0.761 5 P CB 0.215 31.948 31.700 0.055 0.000 0.795 6 Y N 2.925 123.279 120.300 0.090 0.000 2.215 6 Y HA -0.287 4.265 4.550 0.003 0.000 0.282 6 Y C 2.034 177.980 175.900 0.077 0.000 1.207 6 Y CA 1.916 60.055 58.100 0.066 0.000 1.196 6 Y CB -1.733 36.754 38.460 0.046 0.000 0.969 6 Y HN 0.388 nan 8.280 nan 0.000 0.528 7 G N 1.093 109.605 108.800 -0.481 0.000 2.446 7 G HA2 -0.280 3.681 3.960 0.003 0.000 0.217 7 G HA3 -0.280 3.681 3.960 0.003 0.000 0.217 7 G C 1.496 176.414 174.900 0.030 0.000 1.168 7 G CA 1.689 46.636 45.100 -0.254 0.000 0.771 7 G HN 0.457 nan 8.290 nan 0.000 0.551 8 I N 1.994 122.599 120.570 0.058 0.000 2.118 8 I HA -0.100 4.072 4.170 0.003 0.000 0.241 8 I C -0.039 176.123 176.117 0.075 0.000 1.070 8 I CA 1.473 62.816 61.300 0.073 0.000 1.327 8 I CB -1.089 36.938 38.000 0.046 0.000 1.034 8 I HN 0.153 nan 8.210 nan 0.000 0.405 9 P HA -0.115 nan 4.420 nan 0.000 0.217 9 P C 2.005 179.357 177.300 0.087 0.000 1.151 9 P CA 0.846 63.993 63.100 0.079 0.000 0.828 9 P CB 0.021 31.771 31.700 0.084 0.000 0.788 10 L N 0.179 121.472 121.223 0.116 0.000 2.187 10 L HA -0.115 4.227 4.340 0.003 0.000 0.213 10 L C 1.690 178.606 176.870 0.076 0.000 1.100 10 L CA 1.767 56.677 54.840 0.116 0.000 0.765 10 L CB -0.994 41.185 42.059 0.200 0.000 0.904 10 L HN 0.012 nan 8.230 nan 0.000 0.437 11 I N -5.325 115.287 120.570 0.070 0.000 4.018 11 I HA 0.223 4.395 4.170 0.003 0.000 0.337 11 I C 0.677 176.834 176.117 0.066 0.000 1.327 11 I CA -0.244 61.094 61.300 0.064 0.000 1.100 11 I CB -0.182 37.862 38.000 0.074 0.000 1.025 11 I HN 0.054 nan 8.210 nan 0.000 0.396 12 K N 1.009 121.448 120.400 0.065 0.000 3.192 12 K HA -0.207 4.114 4.320 0.003 0.000 0.278 12 K C 1.167 177.806 176.600 0.065 0.000 1.164 12 K CA 0.432 56.755 56.287 0.061 0.000 0.816 12 K CB -1.491 31.043 32.500 0.056 0.000 1.256 12 K HN 0.661 nan 8.250 nan 0.000 0.497 13 A N 1.196 124.057 122.820 0.069 0.000 1.930 13 A HA -0.211 4.111 4.320 0.003 0.000 0.217 13 A C 1.843 179.463 177.584 0.060 0.000 1.175 13 A CA 1.792 53.870 52.037 0.068 0.000 0.627 13 A CB -0.220 18.820 19.000 0.068 0.000 0.815 13 A HN 0.590 nan 8.150 nan 0.000 0.443 14 D N 0.256 120.687 120.400 0.052 0.000 2.182 14 D HA -0.201 4.441 4.640 0.003 0.000 0.201 14 D C 1.425 177.750 176.300 0.041 0.000 0.986 14 D CA 1.246 55.271 54.000 0.041 0.000 0.847 14 D CB -0.363 40.459 40.800 0.036 0.000 0.942 14 D HN 0.237 nan 8.370 nan 0.000 0.467 15 K N 0.761 121.191 120.400 0.050 0.000 1.985 15 K HA -0.027 4.295 4.320 0.003 0.000 0.210 15 K C 2.519 179.160 176.600 0.068 0.000 1.047 15 K CA 0.627 56.945 56.287 0.052 0.000 0.932 15 K CB -0.982 31.552 32.500 0.056 0.000 0.716 15 K HN 0.184 nan 8.250 nan 0.000 0.439 16 V N 1.977 121.947 119.914 0.093 0.000 2.407 16 V HA -0.238 3.883 4.120 0.003 0.000 0.248 16 V C 2.492 178.666 176.094 0.133 0.000 1.055 16 V CA 1.647 64.038 62.300 0.152 0.000 1.049 16 V CB -0.529 31.387 31.823 0.154 0.000 0.662 16 V HN 0.374 nan 8.190 nan 0.000 0.455 17 Q N -0.373 119.472 119.800 0.076 0.000 2.167 17 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 17 Q C 2.335 178.322 176.000 -0.022 0.000 0.970 17 Q CA 1.549 57.371 55.803 0.032 0.000 0.855 17 Q CB -0.321 28.433 28.738 0.026 0.000 0.911 17 Q HN 0.688 nan 8.270 nan 0.000 0.438 18 A N 0.550 123.364 122.820 -0.009 0.000 2.119 18 A HA -0.164 4.158 4.320 0.003 0.000 0.217 18 A C 1.712 179.252 177.584 -0.073 0.000 1.153 18 A CA 0.850 52.868 52.037 -0.032 0.000 0.692 18 A CB -0.129 18.866 19.000 -0.007 0.000 0.799 18 A HN 0.329 nan 8.150 nan 0.000 0.458 19 Q N -1.648 118.107 119.800 -0.076 0.000 2.435 19 Q HA 0.198 4.540 4.340 0.003 0.000 0.207 19 Q C 1.162 176.841 176.000 -0.535 0.000 0.956 19 Q CA 0.512 56.219 55.803 -0.159 0.000 0.917 19 Q CB 0.075 28.866 28.738 0.088 0.000 0.997 19 Q HN 0.858 nan 8.270 nan 0.000 0.497 20 G N 0.218 108.748 108.800 -0.451 0.000 2.148 20 G HA2 -0.208 3.754 3.960 0.003 0.000 0.203 20 G HA3 -0.208 3.754 3.960 0.003 0.000 0.203 20 G C -0.424 174.115 174.900 -0.602 0.000 0.993 20 G CA -0.547 44.235 45.100 -0.531 0.000 0.661 20 G HN 0.197 nan 8.290 nan 0.000 0.518 21 F N 1.019 120.959 119.950 -0.016 0.000 2.332 21 F HA 0.598 5.127 4.527 0.003 0.000 0.368 21 F C 1.039 176.835 175.800 -0.008 0.000 1.110 21 F CA -0.957 57.032 58.000 -0.019 0.000 1.087 21 F CB 1.745 40.724 39.000 -0.035 0.000 1.235 21 F HN -0.047 nan 8.300 nan 0.000 0.470 22 K N 1.311 121.793 120.400 0.137 0.000 2.506 22 K HA 0.355 4.677 4.320 0.003 0.000 0.204 22 K C 1.139 177.784 176.600 0.076 0.000 1.045 22 K CA 0.113 56.448 56.287 0.081 0.000 1.074 22 K CB 0.996 33.518 32.500 0.037 0.000 0.842 22 K HN 0.875 nan 8.250 nan 0.000 0.514 23 G N 1.394 110.252 108.800 0.097 0.000 2.159 23 G HA2 -0.336 3.626 3.960 0.003 0.000 0.256 23 G HA3 -0.336 3.626 3.960 0.003 0.000 0.256 23 G C 0.328 175.269 174.900 0.070 0.000 0.977 23 G CA 0.061 45.206 45.100 0.075 0.000 0.652 23 G HN 0.481 nan 8.290 nan 0.000 0.531 24 A N -0.157 122.706 122.820 0.072 0.000 2.561 24 A HA 0.488 4.810 4.320 0.003 0.000 0.234 24 A C 1.299 178.921 177.584 0.064 0.000 1.055 24 A CA 1.630 53.703 52.037 0.061 0.000 0.756 24 A CB -0.204 18.829 19.000 0.055 0.000 0.986 24 A HN 1.871 nan 8.150 nan 0.000 0.505 25 N N -0.617 118.120 118.700 0.062 0.000 2.741 25 N HA -0.159 4.583 4.740 0.003 0.000 0.251 25 N C -0.562 174.990 175.510 0.070 0.000 1.112 25 N CA 1.255 54.344 53.050 0.065 0.000 0.750 25 N CB -1.322 37.197 38.487 0.053 0.000 1.119 25 N HN 0.542 nan 8.380 nan 0.000 0.561 26 V N 0.449 120.409 119.914 0.077 0.000 2.435 26 V HA 0.414 4.536 4.120 0.003 0.000 0.290 26 V C 0.386 176.547 176.094 0.111 0.000 1.030 26 V CA -0.645 61.700 62.300 0.075 0.000 0.881 26 V CB 1.830 33.691 31.823 0.064 0.000 0.983 26 V HN 0.038 nan 8.190 nan 0.000 0.445 27 K N 3.387 123.851 120.400 0.107 0.000 2.227 27 K HA 0.612 4.934 4.320 0.003 0.000 0.280 27 K C -0.871 175.811 176.600 0.137 0.000 1.041 27 K CA -0.137 56.246 56.287 0.161 0.000 0.905 27 K CB 1.455 33.959 32.500 0.008 0.000 1.068 27 K HN 0.440 nan 8.250 nan 0.000 0.470 28 V N 2.477 122.538 119.914 0.246 0.000 2.482 28 V HA 0.600 4.722 4.120 0.003 0.000 0.295 28 V C -0.566 175.690 176.094 0.270 0.000 1.026 28 V CA -1.170 61.245 62.300 0.192 0.000 0.856 28 V CB 1.634 33.541 31.823 0.140 0.000 1.001 28 V HN 0.837 nan 8.190 nan 0.000 0.424 29 A N 4.558 127.502 122.820 0.207 0.000 2.306 29 A HA 0.841 5.163 4.320 0.003 0.000 0.314 29 A C -0.524 177.158 177.584 0.164 0.000 1.164 29 A CA -0.499 51.684 52.037 0.244 0.000 0.822 29 A CB 1.348 20.501 19.000 0.255 0.000 1.130 29 A HN 0.749 nan 8.150 nan 0.000 0.496 30 V N 3.760 123.760 119.914 0.142 0.000 2.304 30 V HA 0.200 4.322 4.120 0.003 0.000 0.278 30 V C -0.827 175.319 176.094 0.087 0.000 1.018 30 V CA -0.358 61.999 62.300 0.095 0.000 0.814 30 V CB 0.696 32.557 31.823 0.064 0.000 1.021 30 V HN 0.679 nan 8.190 nan 0.000 0.440 31 L N 5.288 126.565 121.223 0.090 0.000 2.433 31 L HA 0.459 4.801 4.340 0.003 0.000 0.284 31 L C 0.455 177.374 176.870 0.083 0.000 1.120 31 L CA 1.059 55.949 54.840 0.084 0.000 0.879 31 L CB -0.540 41.571 42.059 0.085 0.000 1.232 31 L HN 0.694 nan 8.230 nan 0.000 0.454 32 D N 0.036 120.484 120.400 0.079 0.000 3.966 32 D HA 0.198 4.840 4.640 0.003 0.000 0.310 32 D C 0.486 176.831 176.300 0.076 0.000 1.536 32 D CA 0.381 54.443 54.000 0.103 0.000 0.980 32 D CB 1.652 42.526 40.800 0.123 0.000 1.397 32 D HN 0.319 nan 8.370 nan 0.000 0.643 33 T N -1.095 113.511 114.554 0.086 0.000 3.122 33 T HA 0.524 4.876 4.350 0.003 0.000 0.250 33 T C 0.866 175.571 174.700 0.008 0.000 1.067 33 T CA 0.764 62.888 62.100 0.040 0.000 0.966 33 T CB 0.338 69.233 68.868 0.045 0.000 1.002 33 T HN 0.767 nan 8.240 nan 0.000 0.542 34 G N 0.935 109.743 108.800 0.013 0.000 2.434 34 G HA2 0.153 4.115 3.960 0.003 0.000 0.671 34 G HA3 0.153 4.115 3.960 0.003 0.000 0.671 34 G C -1.457 173.431 174.900 -0.021 0.000 1.280 34 G CA -0.716 44.378 45.100 -0.010 0.000 0.975 34 G HN 0.540 nan 8.290 nan 0.000 0.510 35 I N 0.157 120.698 120.570 -0.047 0.000 2.586 35 I HA 0.254 4.426 4.170 0.003 0.000 0.288 35 I C 0.337 176.400 176.117 -0.089 0.000 1.147 35 I CA -0.632 60.632 61.300 -0.060 0.000 1.047 35 I CB 2.131 40.111 38.000 -0.033 0.000 1.244 35 I HN 0.604 nan 8.210 nan 0.000 0.429 36 Q N 4.904 124.651 119.800 -0.089 0.000 2.903 36 Q HA 0.072 4.413 4.340 0.003 0.000 0.243 36 Q C 1.176 177.150 176.000 -0.044 0.000 1.366 36 Q CA 0.091 55.849 55.803 -0.074 0.000 0.898 36 Q CB 0.537 29.247 28.738 -0.048 0.000 1.718 36 Q HN 0.897 nan 8.270 nan 0.000 0.557 37 A N 1.738 124.511 122.820 -0.078 0.000 2.032 37 A HA -0.221 4.101 4.320 0.003 0.000 0.221 37 A C 1.996 179.562 177.584 -0.030 0.000 1.165 37 A CA 1.952 53.953 52.037 -0.060 0.000 0.645 37 A CB -0.254 18.687 19.000 -0.099 0.000 0.807 37 A HN 0.722 nan 8.150 nan 0.000 0.453 38 S N -1.123 114.554 115.700 -0.038 0.000 2.607 38 S HA -0.037 4.435 4.470 0.003 0.000 0.224 38 S C 0.810 175.404 174.600 -0.010 0.000 0.969 38 S CA -0.058 58.122 58.200 -0.034 0.000 0.927 38 S CB -0.554 62.610 63.200 -0.060 0.000 0.772 38 S HN 0.638 nan 8.310 nan 0.000 0.533 39 H N 4.376 123.396 119.070 -0.083 0.000 2.964 39 H HA 0.128 4.686 4.556 0.003 0.000 0.328 39 H C -1.558 173.741 175.328 -0.049 0.000 1.030 39 H CA -1.187 54.810 56.048 -0.085 0.000 1.445 39 H CB 1.254 30.948 29.762 -0.113 0.000 1.449 39 H HN 0.108 nan 8.280 nan 0.000 0.581 40 P HA -0.100 nan 4.420 nan 0.000 0.225 40 P C 0.589 178.001 177.300 0.187 0.000 1.148 40 P CA 0.832 63.992 63.100 0.100 0.000 0.779 40 P CB 0.542 32.256 31.700 0.024 0.000 0.780 41 D N -0.750 119.871 120.400 0.367 0.000 2.340 41 D HA 0.204 4.846 4.640 0.003 0.000 0.217 41 D C 0.390 176.727 176.300 0.061 0.000 1.081 41 D CA 0.141 54.260 54.000 0.198 0.000 0.842 41 D CB -0.002 40.956 40.800 0.263 0.000 0.934 41 D HN 0.174 nan 8.370 nan 0.000 0.511 42 L N 0.157 121.410 121.223 0.051 0.000 2.341 42 L HA 0.446 4.788 4.340 0.003 0.000 0.267 42 L C -0.080 176.787 176.870 -0.005 0.000 1.009 42 L CA -0.817 54.011 54.840 -0.020 0.000 0.819 42 L CB 2.023 44.034 42.059 -0.081 0.000 1.323 42 L HN -0.291 nan 8.230 nan 0.000 0.425 43 N N 1.615 120.301 118.700 -0.023 0.000 2.690 43 N HA 0.235 4.977 4.740 0.003 0.000 0.255 43 N C -1.567 173.912 175.510 -0.052 0.000 1.195 43 N CA -0.197 52.836 53.050 -0.028 0.000 0.790 43 N CB 1.571 40.044 38.487 -0.023 0.000 1.216 43 N HN 0.236 nan 8.380 nan 0.000 0.528 44 V N 3.588 123.474 119.914 -0.047 0.000 2.372 44 V HA 0.130 4.252 4.120 0.003 0.000 0.261 44 V C 1.713 177.756 176.094 -0.085 0.000 1.055 44 V CA -0.348 61.917 62.300 -0.057 0.000 0.930 44 V CB 1.048 32.875 31.823 0.006 0.000 1.031 44 V HN 0.357 nan 8.190 nan 0.000 0.479 45 V N 4.385 124.161 119.914 -0.230 0.000 2.548 45 V HA 0.204 4.326 4.120 0.003 0.000 0.249 45 V C 1.281 177.265 176.094 -0.183 0.000 1.055 45 V CA 1.876 64.026 62.300 -0.251 0.000 1.065 45 V CB -0.584 30.996 31.823 -0.405 0.000 0.681 45 V HN 1.010 nan 8.190 nan 0.000 0.462 46 G N -2.564 106.088 108.800 -0.247 0.000 2.427 46 G HA2 0.619 4.580 3.960 0.003 0.000 0.306 46 G HA3 0.619 4.580 3.960 0.003 0.000 0.306 46 G C -0.575 174.240 174.900 -0.142 0.000 1.280 46 G CA 0.296 45.369 45.100 -0.045 0.000 0.837 46 G HN 0.810 nan 8.290 nan 0.000 0.482 47 G N -1.962 106.528 108.800 -0.518 0.000 2.345 47 G HA2 0.740 4.702 3.960 0.003 0.000 0.285 47 G HA3 0.740 4.702 3.960 0.003 0.000 0.285 47 G C -1.019 173.048 174.900 -1.388 0.000 1.297 47 G CA 0.820 45.393 45.100 -0.879 0.000 0.875 47 G HN 2.283 nan 8.290 nan 0.000 0.506 48 A N -1.167 120.858 122.820 -1.326 0.000 2.566 48 A HA 0.946 5.268 4.320 0.003 0.000 0.292 48 A C -0.529 176.586 177.584 -0.781 0.000 1.112 48 A CA 0.312 51.682 52.037 -1.112 0.000 0.707 48 A CB 1.665 19.745 19.000 -1.533 0.000 1.302 48 A HN 2.023 nan 8.150 nan 0.000 0.409 49 S N -0.402 114.850 115.700 -0.746 0.000 2.561 49 S HA 0.690 5.162 4.470 0.003 0.000 0.303 49 S C -1.214 172.922 174.600 -0.774 0.000 1.110 49 S CA -0.338 57.551 58.200 -0.518 0.000 1.034 49 S CB 0.178 63.264 63.200 -0.189 0.000 1.010 49 S HN 0.554 nan 8.310 nan 0.000 0.482 50 F N 3.402 123.311 119.950 -0.068 0.000 2.698 50 F HA 0.381 4.909 4.527 0.002 0.000 0.304 50 F C -0.028 175.757 175.800 -0.026 0.000 1.108 50 F CA -0.261 57.713 58.000 -0.043 0.000 1.263 50 F CB 0.862 39.836 39.000 -0.044 0.000 1.013 50 F HN 0.274 nan 8.300 nan 0.000 0.532 51 V N 0.495 120.433 119.914 0.040 0.000 2.555 51 V HA 0.732 4.853 4.120 0.003 0.000 0.302 51 V C 0.401 176.497 176.094 0.003 0.000 1.038 51 V CA -1.589 60.730 62.300 0.031 0.000 0.887 51 V CB 1.236 33.066 31.823 0.011 0.000 0.991 51 V HN 0.153 nan 8.190 nan 0.000 0.434 52 A N 3.138 125.965 122.820 0.012 0.000 2.483 52 A HA 0.539 4.861 4.320 0.003 0.000 0.238 52 A C 1.589 179.166 177.584 -0.011 0.000 1.070 52 A CA 0.661 52.699 52.037 0.002 0.000 0.770 52 A CB -0.328 18.678 19.000 0.010 0.000 1.008 52 A HN 2.269 nan 8.150 nan 0.000 0.497 53 G N 0.733 109.523 108.800 -0.017 0.000 2.270 53 G HA2 -0.250 3.712 3.960 0.003 0.000 0.268 53 G HA3 -0.250 3.712 3.960 0.003 0.000 0.268 53 G C 0.076 174.955 174.900 -0.034 0.000 0.982 53 G CA 0.962 46.049 45.100 -0.023 0.000 0.628 53 G HN 0.915 nan 8.290 nan 0.000 0.544 54 E N 0.451 120.627 120.200 -0.040 0.000 2.187 54 E HA 0.650 5.002 4.350 0.003 0.000 0.268 54 E C 0.530 177.090 176.600 -0.066 0.000 0.896 54 E CA -0.236 56.132 56.400 -0.053 0.000 0.766 54 E CB 1.811 31.482 29.700 -0.049 0.000 1.142 54 E HN 0.513 nan 8.360 nan 0.000 0.408 58 N N 1.985 120.192 118.700 -0.822 0.000 2.546 58 N HA 0.356 5.098 4.740 0.003 0.000 0.286 58 N C -0.548 174.781 175.510 -0.303 0.000 1.259 58 N CA 0.418 53.119 53.050 -0.582 0.000 0.939 58 N CB 0.759 38.813 38.487 -0.721 0.000 1.243 58 N HN 0.357 nan 8.380 nan 0.000 0.511 59 T N -2.993 111.432 114.554 -0.214 0.000 2.923 59 T HA 0.246 4.598 4.350 0.003 0.000 0.311 59 T C -1.705 172.925 174.700 -0.116 0.000 1.183 59 T CA -0.798 61.212 62.100 -0.150 0.000 1.020 59 T CB 2.440 71.227 68.868 -0.136 0.000 1.165 59 T HN -0.062 nan 8.240 nan 0.000 0.482 60 D N 0.758 121.092 120.400 -0.111 0.000 2.420 60 D HA 0.441 5.083 4.640 0.003 0.000 0.255 60 D C 1.241 177.473 176.300 -0.114 0.000 1.185 60 D CA -0.416 53.521 54.000 -0.104 0.000 0.904 60 D CB 1.037 41.763 40.800 -0.123 0.000 1.102 60 D HN 0.810 nan 8.370 nan 0.000 0.534 61 G N 3.123 111.871 108.800 -0.087 0.000 2.484 61 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 61 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 61 G C 1.281 176.132 174.900 -0.081 0.000 1.130 61 G CA 0.302 45.354 45.100 -0.080 0.000 0.784 61 G HN 0.498 nan 8.290 nan 0.000 0.543 62 N N -1.329 117.325 118.700 -0.076 0.000 2.420 62 N HA 0.278 5.020 4.740 0.003 0.000 0.185 62 N C 1.741 177.184 175.510 -0.112 0.000 1.033 62 N CA 1.427 54.444 53.050 -0.054 0.000 0.879 62 N CB 0.284 38.766 38.487 -0.009 0.000 1.071 62 N HN 0.246 nan 8.380 nan 0.000 0.437 63 G N -0.797 107.901 108.800 -0.171 0.000 2.391 63 G HA2 -0.279 3.683 3.960 0.003 0.000 0.204 63 G HA3 -0.279 3.683 3.960 0.003 0.000 0.204 63 G C 0.844 175.741 174.900 -0.004 0.000 1.012 63 G CA 0.338 45.184 45.100 -0.424 0.000 0.651 63 G HN 0.465 nan 8.290 nan 0.000 0.494 64 H N 1.475 120.568 119.070 0.037 0.000 2.319 64 H HA -0.125 4.434 4.556 0.005 0.000 0.297 64 H C 2.700 178.075 175.328 0.078 0.000 1.097 64 H CA 2.843 58.945 56.048 0.089 0.000 1.285 64 H CB -0.559 29.223 29.762 0.033 0.000 1.368 64 H HN 0.472 nan 8.280 nan 0.000 0.495 65 G N -0.538 108.306 108.800 0.073 0.000 2.421 65 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 65 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 65 G C 1.784 176.658 174.900 -0.044 0.000 1.171 65 G CA 1.399 46.503 45.100 0.007 0.000 0.775 65 G HN 0.443 nan 8.290 nan 0.000 0.543 66 T N -0.176 114.341 114.554 -0.061 0.000 2.821 66 T HA -0.097 4.255 4.350 0.003 0.000 0.267 66 T C 2.029 176.664 174.700 -0.107 0.000 1.046 66 T CA 1.166 63.200 62.100 -0.109 0.000 1.139 66 T CB -0.388 68.390 68.868 -0.150 0.000 0.871 66 T HN 0.332 nan 8.240 nan 0.000 0.454 67 H N 0.909 119.939 119.070 -0.066 0.000 2.290 67 H HA -0.068 4.491 4.556 0.004 0.000 0.298 67 H C 2.286 177.536 175.328 -0.131 0.000 1.087 67 H CA 1.649 57.665 56.048 -0.052 0.000 1.291 67 H CB -0.394 29.379 29.762 0.019 0.000 1.369 67 H HN 0.171 nan 8.280 nan 0.000 0.492 68 V N 1.070 120.961 119.914 -0.037 0.000 2.490 68 V HA -0.222 3.900 4.120 0.003 0.000 0.250 68 V C 2.943 178.983 176.094 -0.091 0.000 1.061 68 V CA 1.374 63.621 62.300 -0.088 0.000 1.064 68 V CB -1.117 30.611 31.823 -0.158 0.000 0.670 68 V HN 0.509 nan 8.190 nan 0.000 0.461 69 A N 0.867 123.632 122.820 -0.092 0.000 1.873 69 A HA -0.052 4.270 4.320 0.003 0.000 0.215 69 A C 2.472 179.984 177.584 -0.120 0.000 1.186 69 A CA 1.816 53.803 52.037 -0.083 0.000 0.616 69 A CB -1.320 17.633 19.000 -0.078 0.000 0.823 69 A HN 0.502 nan 8.150 nan 0.000 0.442 70 G N -0.950 107.744 108.800 -0.176 0.000 2.469 70 G HA2 -0.232 3.730 3.960 0.003 0.000 0.219 70 G HA3 -0.232 3.730 3.960 0.003 0.000 0.219 70 G C 1.561 176.345 174.900 -0.192 0.000 1.150 70 G CA 1.758 46.731 45.100 -0.211 0.000 0.763 70 G HN 0.436 nan 8.290 nan 0.000 0.561 71 T N 0.522 114.954 114.554 -0.205 0.000 2.746 71 T HA -0.089 4.263 4.350 0.003 0.000 0.267 71 T C 2.568 177.132 174.700 -0.226 0.000 1.039 71 T CA 1.279 63.228 62.100 -0.252 0.000 1.142 71 T CB -0.171 68.505 68.868 -0.320 0.000 0.866 71 T HN 0.103 nan 8.240 nan 0.000 0.444 72 V N 0.756 120.577 119.914 -0.155 0.000 2.283 72 V HA 0.131 4.253 4.120 0.003 0.000 0.243 72 V C 1.964 178.019 176.094 -0.065 0.000 1.039 72 V CA 1.571 63.813 62.300 -0.097 0.000 1.016 72 V CB -0.501 31.294 31.823 -0.047 0.000 0.650 72 V HN 0.509 nan 8.190 nan 0.000 0.449 73 A N -0.793 121.990 122.820 -0.062 0.000 2.585 73 A HA 0.723 5.045 4.320 0.003 0.000 0.281 73 A C 0.603 178.158 177.584 -0.049 0.000 0.945 73 A CA 0.298 52.310 52.037 -0.041 0.000 1.031 73 A CB -0.169 18.820 19.000 -0.017 0.000 1.221 73 A HN 0.455 nan 8.150 nan 0.000 0.496 74 A N 0.746 123.523 122.820 -0.072 0.000 2.548 74 A HA 0.460 4.782 4.320 0.003 0.000 0.247 74 A C 0.518 178.084 177.584 -0.029 0.000 1.067 74 A CA -0.010 51.990 52.037 -0.063 0.000 0.757 74 A CB -0.466 18.486 19.000 -0.080 0.000 0.996 74 A HN 0.689 nan 8.150 nan 0.000 0.504 75 L N 2.274 123.490 121.223 -0.011 0.000 2.678 75 L HA -0.095 4.247 4.340 0.003 0.000 0.285 75 L C 0.719 177.590 176.870 0.000 0.000 1.233 75 L CA 0.109 54.950 54.840 0.001 0.000 0.920 75 L CB 0.018 42.087 42.059 0.016 0.000 1.176 75 L HN 0.692 nan 8.230 nan 0.000 0.495 76 D N 4.088 124.487 120.400 -0.002 0.000 2.359 76 D HA 0.118 4.760 4.640 0.003 0.000 0.250 76 D C -0.164 176.136 176.300 -0.001 0.000 1.264 76 D CA -0.034 53.964 54.000 -0.004 0.000 0.911 76 D CB 0.209 41.007 40.800 -0.004 0.000 1.056 76 D HN 0.686 nan 8.370 nan 0.000 0.499 77 N N 0.785 119.484 118.700 -0.000 0.000 3.680 77 N HA 0.162 4.904 4.740 0.003 0.000 0.336 77 N C -0.265 175.244 175.510 -0.001 0.000 1.502 77 N CA -0.541 52.510 53.050 0.002 0.000 0.658 77 N CB 0.334 38.827 38.487 0.011 0.000 3.070 77 N HN -0.027 nan 8.380 nan 0.000 0.554 78 T N -1.137 113.418 114.554 0.002 0.000 3.266 78 T HA 0.383 4.734 4.350 0.003 0.000 0.278 78 T C -0.729 173.970 174.700 -0.003 0.000 1.010 78 T CA 0.010 62.108 62.100 -0.002 0.000 0.909 78 T CB -0.863 68.006 68.868 0.001 0.000 1.122 78 T HN 0.699 nan 8.240 nan 0.000 0.536 79 T N -1.492 113.059 114.554 -0.004 0.000 2.816 79 T HA 0.603 4.955 4.350 0.003 0.000 0.299 79 T C 0.838 175.505 174.700 -0.055 0.000 1.230 79 T CA 0.701 62.798 62.100 -0.005 0.000 1.007 79 T CB 1.037 69.934 68.868 0.048 0.000 1.289 79 T HN 0.592 nan 8.240 nan 0.000 0.508 80 G N 1.003 109.701 108.800 -0.171 0.000 2.634 80 G HA2 -0.197 3.765 3.960 0.003 0.000 0.309 80 G HA3 -0.197 3.765 3.960 0.003 0.000 0.309 80 G C 0.502 175.127 174.900 -0.458 0.000 1.265 80 G CA 1.430 46.165 45.100 -0.608 0.000 0.998 80 G HN 1.850 nan 8.290 nan 0.000 0.551 81 V N -2.481 117.247 119.914 -0.309 0.000 3.352 81 V HA 0.938 5.060 4.120 0.003 0.000 0.299 81 V C 0.007 176.058 176.094 -0.072 0.000 1.228 81 V CA -0.021 62.190 62.300 -0.148 0.000 1.017 81 V CB 1.510 33.247 31.823 -0.143 0.000 1.237 81 V HN 2.005 nan 8.190 nan 0.000 0.472 82 L N 0.564 121.758 121.223 -0.048 0.000 2.431 82 L HA 0.961 5.303 4.340 0.003 0.000 0.266 82 L C 0.005 176.849 176.870 -0.044 0.000 0.978 82 L CA 0.293 55.112 54.840 -0.034 0.000 0.822 82 L CB 1.373 43.422 42.059 -0.017 0.000 1.310 82 L HN 1.128 nan 8.230 nan 0.000 0.409 83 G N 2.382 111.155 108.800 -0.044 0.000 2.477 83 G HA2 0.478 4.440 3.960 0.003 0.000 0.304 83 G HA3 0.478 4.440 3.960 0.003 0.000 0.304 83 G C 0.623 175.500 174.900 -0.038 0.000 1.175 83 G CA -0.184 44.879 45.100 -0.061 0.000 0.907 83 G HN 0.636 nan 8.290 nan 0.000 0.509 84 V N 0.887 120.769 119.914 -0.053 0.000 2.287 84 V HA -0.037 4.085 4.120 0.003 0.000 0.248 84 V C 1.955 178.055 176.094 0.010 0.000 1.053 84 V CA 2.341 64.632 62.300 -0.015 0.000 1.027 84 V CB -0.592 31.214 31.823 -0.028 0.000 0.646 84 V HN 0.859 nan 8.190 nan 0.000 0.447 85 A N 0.271 123.094 122.820 0.005 0.000 2.978 85 A HA 0.526 4.848 4.320 0.003 0.000 0.341 85 A C -1.233 176.360 177.584 0.015 0.000 1.105 85 A CA -1.005 51.047 52.037 0.025 0.000 0.819 85 A CB 0.390 19.411 19.000 0.035 0.000 1.080 85 A HN 0.326 nan 8.150 nan 0.000 0.476 86 P HA -0.112 nan 4.420 nan 0.000 0.226 86 P C 0.760 178.066 177.300 0.010 0.000 1.146 86 P CA 1.291 64.392 63.100 0.003 0.000 0.773 86 P CB 0.336 32.036 31.700 0.000 0.000 0.772 87 S N -0.994 114.719 115.700 0.021 0.000 2.554 87 S HA 0.125 4.597 4.470 0.003 0.000 0.226 87 S C 0.791 175.413 174.600 0.036 0.000 0.980 87 S CA -0.439 57.776 58.200 0.025 0.000 0.939 87 S CB -0.080 63.137 63.200 0.029 0.000 0.832 87 S HN -0.041 nan 8.310 nan 0.000 0.486 88 V N 2.460 122.397 119.914 0.039 0.000 3.287 88 V HA 0.111 4.232 4.120 0.003 0.000 0.306 88 V C 0.250 176.379 176.094 0.058 0.000 1.103 88 V CA 0.348 62.682 62.300 0.057 0.000 1.159 88 V CB 1.353 33.211 31.823 0.058 0.000 1.036 88 V HN 0.337 nan 8.190 nan 0.000 0.487 89 S N 5.122 120.882 115.700 0.101 0.000 2.415 89 S HA 0.386 4.857 4.470 0.003 0.000 0.313 89 S C -0.474 174.193 174.600 0.112 0.000 1.067 89 S CA -0.364 57.894 58.200 0.096 0.000 1.099 89 S CB 0.638 63.976 63.200 0.228 0.000 0.991 89 S HN 0.497 nan 8.310 nan 0.000 0.491 90 L N 4.676 125.878 121.223 -0.036 0.000 2.331 90 L HA 0.438 4.780 4.340 0.003 0.000 0.278 90 L C -1.350 175.427 176.870 -0.155 0.000 1.106 90 L CA 0.097 54.934 54.840 -0.005 0.000 0.824 90 L CB 0.029 42.075 42.059 -0.022 0.000 1.142 90 L HN 0.530 nan 8.230 nan 0.000 0.443 91 Y N 3.607 123.959 120.300 0.087 0.000 2.361 91 Y HA 0.657 5.209 4.550 0.003 0.000 0.337 91 Y C 0.140 176.073 175.900 0.055 0.000 0.965 91 Y CA -0.858 57.302 58.100 0.099 0.000 1.091 91 Y CB 1.841 40.420 38.460 0.198 0.000 1.182 91 Y HN 0.677 nan 8.280 nan 0.000 0.450 92 A N 3.250 126.156 122.820 0.143 0.000 2.260 92 A HA 0.661 4.983 4.320 0.003 0.000 0.312 92 A C -1.031 176.534 177.584 -0.031 0.000 1.321 92 A CA -0.521 51.586 52.037 0.117 0.000 0.928 92 A CB 0.113 19.263 19.000 0.250 0.000 1.158 92 A HN 0.538 nan 8.150 nan 0.000 0.542 93 V N 4.523 124.415 119.914 -0.037 0.000 2.289 93 V HA 0.188 4.310 4.120 0.003 0.000 0.272 93 V C 0.341 176.427 176.094 -0.014 0.000 1.026 93 V CA -0.563 61.656 62.300 -0.134 0.000 0.807 93 V CB 1.013 32.799 31.823 -0.061 0.000 1.044 93 V HN 0.902 nan 8.190 nan 0.000 0.443 94 K N 3.617 123.997 120.400 -0.034 0.000 2.363 94 K HA 0.273 4.595 4.320 0.003 0.000 0.289 94 K C 0.626 177.259 176.600 0.055 0.000 1.063 94 K CA 0.057 56.349 56.287 0.009 0.000 0.967 94 K CB 0.892 33.385 32.500 -0.012 0.000 0.987 94 K HN 0.583 nan 8.250 nan 0.000 0.473 95 V N 2.238 122.194 119.914 0.069 0.000 3.485 95 V HA 0.264 4.386 4.120 0.003 0.000 0.280 95 V C 0.040 176.154 176.094 0.033 0.000 1.495 95 V CA -0.429 61.921 62.300 0.084 0.000 1.018 95 V CB -0.158 31.712 31.823 0.080 0.000 0.818 95 V HN 0.471 nan 8.190 nan 0.000 0.436 96 L N 2.780 124.014 121.223 0.019 0.000 2.346 96 L HA 0.556 4.898 4.340 0.003 0.000 0.274 96 L C 0.206 177.072 176.870 -0.006 0.000 1.007 96 L CA -0.518 54.318 54.840 -0.007 0.000 0.818 96 L CB 1.876 43.923 42.059 -0.019 0.000 1.284 96 L HN 0.446 nan 8.230 nan 0.000 0.424 97 N N -0.588 118.103 118.700 -0.016 0.000 2.431 97 N HA 0.113 4.855 4.740 0.003 0.000 0.289 97 N C 0.805 176.301 175.510 -0.024 0.000 1.277 97 N CA -0.293 52.747 53.050 -0.017 0.000 0.972 97 N CB 0.563 39.041 38.487 -0.016 0.000 1.143 97 N HN 0.612 nan 8.380 nan 0.000 0.578 98 S N -1.356 114.328 115.700 -0.026 0.000 2.595 98 S HA -0.060 4.412 4.470 0.003 0.000 0.235 98 S C 1.141 175.724 174.600 -0.029 0.000 0.974 98 S CA 0.347 58.529 58.200 -0.030 0.000 0.942 98 S CB -0.290 62.890 63.200 -0.033 0.000 0.766 98 S HN 0.508 nan 8.310 nan 0.000 0.536 99 S N 0.207 115.889 115.700 -0.031 0.000 2.524 99 S HA 0.480 4.951 4.470 0.003 0.000 0.215 99 S C 1.247 175.816 174.600 -0.052 0.000 0.986 99 S CA 0.257 58.437 58.200 -0.034 0.000 0.911 99 S CB 0.305 63.489 63.200 -0.028 0.000 0.805 99 S HN 1.001 nan 8.310 nan 0.000 0.501 100 G N 1.565 110.328 108.800 -0.062 0.000 2.142 100 G HA2 -0.198 3.763 3.960 0.003 0.000 0.225 100 G HA3 -0.198 3.763 3.960 0.003 0.000 0.225 100 G C -0.028 174.817 174.900 -0.092 0.000 1.015 100 G CA 0.371 45.408 45.100 -0.104 0.000 0.716 100 G HN 0.520 nan 8.290 nan 0.000 0.508 101 S N -1.001 114.662 115.700 -0.061 0.000 2.536 101 S HA 0.932 5.403 4.470 0.003 0.000 0.298 101 S C 0.273 174.846 174.600 -0.044 0.000 1.083 101 S CA 0.652 58.820 58.200 -0.053 0.000 0.995 101 S CB 1.867 65.045 63.200 -0.037 0.000 1.058 101 S HN 1.771 nan 8.310 nan 0.000 0.488 102 G N 1.220 109.986 108.800 -0.057 0.000 2.684 102 G HA2 0.588 4.550 3.960 0.003 0.000 0.290 102 G HA3 0.588 4.550 3.960 0.003 0.000 0.290 102 G C -1.019 173.835 174.900 -0.076 0.000 1.425 102 G CA -0.474 44.596 45.100 -0.051 0.000 0.822 102 G HN 1.016 nan 8.290 nan 0.000 0.482 103 S N -1.012 114.656 115.700 -0.053 0.000 2.690 103 S HA 0.419 4.891 4.470 0.003 0.000 0.291 103 S C 0.656 175.196 174.600 -0.101 0.000 1.138 103 S CA -0.620 57.559 58.200 -0.035 0.000 1.013 103 S CB 1.386 64.605 63.200 0.033 0.000 1.053 103 S HN 0.490 nan 8.310 nan 0.000 0.539 104 Y N 1.114 121.420 120.300 0.011 0.000 2.256 104 Y HA -0.125 4.425 4.550 0.001 0.000 0.288 104 Y C 2.893 178.791 175.900 -0.003 0.000 1.155 104 Y CA 1.901 60.007 58.100 0.010 0.000 1.203 104 Y CB -0.389 38.075 38.460 0.007 0.000 0.980 104 Y HN 0.663 nan 8.280 nan 0.000 0.530 105 S N -0.857 114.895 115.700 0.087 0.000 2.436 105 S HA -0.060 4.411 4.470 0.003 0.000 0.228 105 S C 2.315 176.892 174.600 -0.038 0.000 1.014 105 S CA 0.762 58.977 58.200 0.025 0.000 0.950 105 S CB -0.568 62.651 63.200 0.031 0.000 0.784 105 S HN 0.639 nan 8.310 nan 0.000 0.504 106 G N 2.106 110.896 108.800 -0.017 0.000 2.414 106 G HA2 -0.132 3.830 3.960 0.003 0.000 0.215 106 G HA3 -0.132 3.830 3.960 0.003 0.000 0.215 106 G C 1.310 176.174 174.900 -0.061 0.000 1.188 106 G CA 0.672 45.772 45.100 0.001 0.000 0.783 106 G HN 0.477 nan 8.290 nan 0.000 0.537 107 I N 0.464 120.998 120.570 -0.060 0.000 2.163 107 I HA -0.192 3.979 4.170 0.003 0.000 0.243 107 I C 2.808 178.892 176.117 -0.054 0.000 1.085 107 I CA 0.701 61.969 61.300 -0.055 0.000 1.347 107 I CB -0.463 37.479 38.000 -0.098 0.000 1.044 107 I HN 0.026 nan 8.210 nan 0.000 0.408 108 V N 0.290 120.176 119.914 -0.046 0.000 2.343 108 V HA -0.277 3.845 4.120 0.003 0.000 0.247 108 V C 2.558 178.574 176.094 -0.130 0.000 1.051 108 V CA 2.225 64.503 62.300 -0.036 0.000 1.036 108 V CB -0.619 31.210 31.823 0.009 0.000 0.654 108 V HN 0.381 nan 8.190 nan 0.000 0.451 109 S N 0.541 116.077 115.700 -0.273 0.000 2.382 109 S HA -0.142 4.330 4.470 0.003 0.000 0.228 109 S C 2.064 176.246 174.600 -0.697 0.000 1.027 109 S CA 1.382 59.233 58.200 -0.582 0.000 0.991 109 S CB -0.685 61.940 63.200 -0.959 0.000 0.823 109 S HN 0.710 nan 8.310 nan 0.000 0.469 110 G N 1.470 109.992 108.800 -0.463 0.000 2.422 110 G HA2 -0.112 3.850 3.960 0.003 0.000 0.218 110 G HA3 -0.112 3.850 3.960 0.003 0.000 0.218 110 G C 1.320 176.285 174.900 0.107 0.000 1.146 110 G CA 0.587 45.659 45.100 -0.047 0.000 0.769 110 G HN 0.496 nan 8.290 nan 0.000 0.547 111 I N 0.306 120.902 120.570 0.042 0.000 2.233 111 I HA -0.085 4.086 4.170 0.003 0.000 0.243 111 I C 2.677 178.842 176.117 0.079 0.000 1.093 111 I CA 0.952 62.300 61.300 0.080 0.000 1.380 111 I CB -0.323 37.709 38.000 0.053 0.000 1.067 111 I HN 0.205 nan 8.210 nan 0.000 0.413 112 E N 0.086 120.302 120.200 0.027 0.000 2.130 112 E HA -0.295 4.057 4.350 0.003 0.000 0.196 112 E C 1.904 178.547 176.600 0.071 0.000 0.998 112 E CA 1.735 58.146 56.400 0.018 0.000 0.806 112 E CB -0.206 29.476 29.700 -0.030 0.000 0.738 112 E HN 0.583 nan 8.360 nan 0.000 0.459 113 W N 1.085 122.357 121.300 -0.048 0.000 2.409 113 W HA -0.104 4.558 4.660 0.004 0.000 0.299 113 W C 2.381 178.901 176.519 0.002 0.000 1.203 113 W CA 1.809 59.172 57.345 0.030 0.000 1.298 113 W CB -0.198 29.372 29.460 0.183 0.000 1.127 113 W HN -0.002 nan 8.180 nan 0.000 0.528 114 A N -0.269 122.764 122.820 0.356 0.000 1.902 114 A HA -0.168 4.153 4.320 0.003 0.000 0.217 114 A C 1.874 179.407 177.584 -0.086 0.000 1.181 114 A CA 2.348 54.480 52.037 0.159 0.000 0.623 114 A CB -1.334 17.815 19.000 0.248 0.000 0.818 114 A HN 0.303 nan 8.150 nan 0.000 0.443 115 T N -0.071 114.460 114.554 -0.038 0.000 2.708 115 T HA -0.116 4.236 4.350 0.003 0.000 0.266 115 T C 2.037 176.652 174.700 -0.142 0.000 1.037 115 T CA 1.957 64.017 62.100 -0.068 0.000 1.146 115 T CB -0.588 68.264 68.868 -0.027 0.000 0.865 115 T HN 0.574 nan 8.240 nan 0.000 0.435 116 T N 2.573 117.020 114.554 -0.179 0.000 2.708 116 T HA -0.085 4.267 4.350 0.003 0.000 0.266 116 T C 1.693 176.192 174.700 -0.334 0.000 1.037 116 T CA 0.927 62.892 62.100 -0.225 0.000 1.146 116 T CB -0.353 68.380 68.868 -0.225 0.000 0.865 116 T HN 0.428 nan 8.240 nan 0.000 0.435 117 N N 0.741 119.103 118.700 -0.562 0.000 2.515 117 N HA 0.096 4.838 4.740 0.003 0.000 0.191 117 N C 1.195 176.420 175.510 -0.475 0.000 1.182 117 N CA 0.544 53.187 53.050 -0.678 0.000 0.879 117 N CB 0.208 37.883 38.487 -1.353 0.000 0.984 117 N HN 0.581 nan 8.380 nan 0.000 0.453 118 G N 1.045 109.653 108.800 -0.321 0.000 2.137 118 G HA2 -0.235 3.727 3.960 0.003 0.000 0.237 118 G HA3 -0.235 3.727 3.960 0.003 0.000 0.237 118 G C 0.171 174.950 174.900 -0.202 0.000 1.002 118 G CA -0.268 44.698 45.100 -0.223 0.000 0.702 118 G HN 0.109 nan 8.290 nan 0.000 0.515 119 M N 0.999 120.472 119.600 -0.211 0.000 2.239 119 M HA 0.218 4.699 4.480 0.003 0.000 0.348 119 M C 1.190 177.461 176.300 -0.049 0.000 1.239 119 M CA -0.031 55.189 55.300 -0.134 0.000 1.114 119 M CB 0.299 32.857 32.600 -0.070 0.000 1.641 119 M HN 0.167 nan 8.290 nan 0.000 0.453 120 D N 1.625 122.017 120.400 -0.013 0.000 2.201 120 D HA 0.064 4.706 4.640 0.003 0.000 0.209 120 D C 0.220 176.545 176.300 0.043 0.000 0.961 120 D CA 1.107 55.116 54.000 0.015 0.000 0.861 120 D CB 0.531 41.346 40.800 0.025 0.000 0.997 120 D HN 0.333 nan 8.370 nan 0.000 0.486 121 V N 1.376 121.322 119.914 0.054 0.000 2.769 121 V HA 0.448 4.570 4.120 0.003 0.000 0.312 121 V C -0.120 176.020 176.094 0.076 0.000 1.061 121 V CA -0.752 61.589 62.300 0.068 0.000 0.931 121 V CB 2.806 34.670 31.823 0.069 0.000 1.010 121 V HN -0.064 nan 8.190 nan 0.000 0.433 122 I N 2.997 123.614 120.570 0.079 0.000 2.498 122 I HA 0.430 4.602 4.170 0.003 0.000 0.290 122 I C -0.720 175.443 176.117 0.077 0.000 1.032 122 I CA -0.417 60.935 61.300 0.088 0.000 1.073 122 I CB 2.132 40.185 38.000 0.090 0.000 1.251 122 I HN 0.720 nan 8.210 nan 0.000 0.426 123 N N 7.000 125.748 118.700 0.079 0.000 2.372 123 N HA 0.609 5.351 4.740 0.003 0.000 0.291 123 N C -1.301 174.251 175.510 0.071 0.000 1.024 123 N CA -0.504 52.586 53.050 0.067 0.000 0.873 123 N CB 1.361 39.882 38.487 0.057 0.000 1.206 123 N HN 0.469 nan 8.380 nan 0.000 0.486 124 M N 2.376 122.016 119.600 0.067 0.000 1.980 124 M HA 0.220 4.701 4.480 0.003 0.000 0.282 124 M C -0.759 175.586 176.300 0.076 0.000 0.878 124 M CA -0.474 54.868 55.300 0.070 0.000 0.900 124 M CB 1.496 34.133 32.600 0.063 0.000 1.577 124 M HN 0.400 nan 8.290 nan 0.000 0.396 125 S N 4.485 120.251 115.700 0.109 0.000 3.812 125 S HA 0.506 4.977 4.470 0.003 0.000 0.195 125 S C -0.523 174.181 174.600 0.173 0.000 1.460 125 S CA -0.541 57.751 58.200 0.153 0.000 1.052 125 S CB -0.767 62.538 63.200 0.175 0.000 1.385 125 S HN 0.566 nan 8.310 nan 0.000 0.490 126 L N -1.996 119.271 121.223 0.075 0.000 2.622 126 L HA 1.068 5.410 4.340 0.003 0.000 0.258 126 L C -0.301 176.568 176.870 -0.001 0.000 0.996 126 L CA -0.740 54.108 54.840 0.013 0.000 0.858 126 L CB 0.919 42.978 42.059 0.001 0.000 1.449 126 L HN 0.190 nan 8.230 nan 0.000 0.411 127 G N -1.511 107.277 108.800 -0.021 0.000 2.554 127 G HA2 0.863 4.825 3.960 0.003 0.000 0.306 127 G HA3 0.863 4.825 3.960 0.003 0.000 0.306 127 G C -1.259 173.646 174.900 0.007 0.000 1.320 127 G CA -0.220 44.877 45.100 -0.005 0.000 0.800 127 G HN 1.322 nan 8.290 nan 0.000 0.481 128 G N -2.455 106.384 108.800 0.065 0.000 2.601 128 G HA2 0.655 4.616 3.960 0.003 0.000 0.291 128 G HA3 0.655 4.616 3.960 0.003 0.000 0.291 128 G C 0.547 175.557 174.900 0.182 0.000 1.456 128 G CA 0.549 45.718 45.100 0.116 0.000 0.804 128 G HN 1.594 nan 8.290 nan 0.000 0.499 129 A N -0.172 122.745 122.820 0.160 0.000 1.969 129 A HA 0.436 4.758 4.320 0.003 0.000 0.218 129 A C 1.393 179.129 177.584 0.254 0.000 1.169 129 A CA 1.951 54.089 52.037 0.168 0.000 0.635 129 A CB -0.249 18.810 19.000 0.098 0.000 0.810 129 A HN 0.933 nan 8.150 nan 0.000 0.445 130 S N -2.483 113.318 115.700 0.168 0.000 2.599 130 S HA 0.627 5.098 4.470 0.003 0.000 0.294 130 S C 0.502 174.958 174.600 -0.240 0.000 1.094 130 S CA -0.392 57.741 58.200 -0.112 0.000 0.931 130 S CB 1.815 64.935 63.200 -0.134 0.000 1.093 130 S HN 0.566 nan 8.310 nan 0.000 0.488 131 G N 0.858 109.189 108.800 -0.782 0.000 3.075 131 G HA2 0.751 4.713 3.960 0.003 0.000 0.156 131 G HA3 0.751 4.713 3.960 0.003 0.000 0.156 131 G C -0.471 174.215 174.900 -0.358 0.000 1.403 131 G CA -0.070 44.799 45.100 -0.385 0.000 1.033 131 G HN 1.349 nan 8.290 nan 0.000 0.589 132 S N -3.398 112.237 115.700 -0.107 0.000 2.614 132 S HA 0.319 4.791 4.470 0.003 0.000 0.280 132 S C 0.482 175.050 174.600 -0.054 0.000 1.111 132 S CA 0.435 58.523 58.200 -0.187 0.000 0.847 132 S CB 1.014 64.034 63.200 -0.300 0.000 1.079 132 S HN 0.478 nan 8.310 nan 0.000 0.452 133 T N 1.897 116.401 114.554 -0.083 0.000 2.788 133 T HA -0.027 4.324 4.350 0.003 0.000 0.268 133 T C 2.211 176.875 174.700 -0.060 0.000 1.044 133 T CA 1.863 63.919 62.100 -0.073 0.000 1.139 133 T CB -0.822 68.008 68.868 -0.064 0.000 0.867 133 T HN 1.024 nan 8.240 nan 0.000 0.454 134 A N 1.441 124.244 122.820 -0.029 0.000 1.877 134 A HA -0.044 4.277 4.320 0.003 0.000 0.216 134 A C 2.334 179.929 177.584 0.019 0.000 1.186 134 A CA 1.847 53.883 52.037 -0.001 0.000 0.620 134 A CB -0.732 18.283 19.000 0.024 0.000 0.822 134 A HN 0.501 nan 8.150 nan 0.000 0.443 135 M N -0.664 118.986 119.600 0.084 0.000 2.132 135 M HA -0.143 4.339 4.480 0.003 0.000 0.263 135 M C 2.176 178.466 176.300 -0.016 0.000 1.065 135 M CA 2.310 57.695 55.300 0.141 0.000 1.122 135 M CB -0.165 32.654 32.600 0.364 0.000 1.365 135 M HN 0.432 nan 8.290 nan 0.000 0.411 136 K N -0.361 119.897 120.400 -0.237 0.000 2.026 136 K HA -0.242 4.079 4.320 0.003 0.000 0.208 136 K C 1.970 178.382 176.600 -0.313 0.000 1.048 136 K CA 1.864 57.742 56.287 -0.681 0.000 0.929 136 K CB -0.067 31.955 32.500 -0.796 0.000 0.713 136 K HN 0.288 nan 8.250 nan 0.000 0.439 137 Q N 0.168 119.867 119.800 -0.168 0.000 2.170 137 Q HA -0.035 4.307 4.340 0.003 0.000 0.203 137 Q C 1.802 177.769 176.000 -0.055 0.000 0.976 137 Q CA 1.674 57.421 55.803 -0.093 0.000 0.858 137 Q CB -0.269 28.431 28.738 -0.063 0.000 0.907 137 Q HN 0.455 nan 8.270 nan 0.000 0.433 138 A N -0.148 122.648 122.820 -0.040 0.000 1.865 138 A HA -0.181 4.140 4.320 0.003 0.000 0.217 138 A C 2.175 179.768 177.584 0.016 0.000 1.191 138 A CA 2.114 54.149 52.037 -0.004 0.000 0.623 138 A CB -1.201 17.809 19.000 0.017 0.000 0.826 138 A HN 0.359 nan 8.150 nan 0.000 0.444 139 V N -2.048 117.876 119.914 0.017 0.000 2.515 139 V HA -0.166 3.956 4.120 0.003 0.000 0.250 139 V C 1.756 177.892 176.094 0.071 0.000 1.058 139 V CA 2.424 64.756 62.300 0.053 0.000 1.064 139 V CB -0.938 30.937 31.823 0.088 0.000 0.675 139 V HN 0.364 nan 8.190 nan 0.000 0.461 140 D N 1.265 121.677 120.400 0.020 0.000 2.117 140 D HA -0.123 4.519 4.640 0.003 0.000 0.197 140 D C 2.092 178.440 176.300 0.080 0.000 0.987 140 D CA 2.014 56.051 54.000 0.061 0.000 0.829 140 D CB -0.399 40.396 40.800 -0.008 0.000 0.961 140 D HN 0.696 nan 8.370 nan 0.000 0.460 141 N N 0.406 119.128 118.700 0.036 0.000 2.109 141 N HA -0.070 4.671 4.740 0.003 0.000 0.188 141 N C 1.865 177.398 175.510 0.037 0.000 1.034 141 N CA 1.085 54.147 53.050 0.020 0.000 0.846 141 N CB -0.069 38.418 38.487 0.000 0.000 1.010 141 N HN 0.043 nan 8.380 nan 0.000 0.425 142 A N 0.639 123.494 122.820 0.058 0.000 1.958 142 A HA -0.252 4.070 4.320 0.003 0.000 0.221 142 A C 2.042 179.701 177.584 0.124 0.000 1.178 142 A CA 1.457 53.536 52.037 0.071 0.000 0.642 142 A CB -0.961 18.088 19.000 0.082 0.000 0.816 142 A HN 0.479 nan 8.150 nan 0.000 0.453 143 Y N 0.262 120.563 120.300 0.002 0.000 2.184 143 Y HA 0.051 4.603 4.550 0.004 0.000 0.290 143 Y C 2.693 178.591 175.900 -0.002 0.000 1.129 143 Y CA 0.819 58.923 58.100 0.006 0.000 1.144 143 Y CB -0.844 37.624 38.460 0.013 0.000 0.995 143 Y HN 0.294 nan 8.280 nan 0.000 0.513 144 A N 0.232 122.986 122.820 -0.109 0.000 2.070 144 A HA -0.133 4.189 4.320 0.003 0.000 0.220 144 A C 2.190 179.695 177.584 -0.133 0.000 1.159 144 A CA 1.355 53.288 52.037 -0.173 0.000 0.656 144 A CB -0.499 18.456 19.000 -0.075 0.000 0.800 144 A HN 0.496 nan 8.150 nan 0.000 0.453 145 R N -1.781 118.671 120.500 -0.080 0.000 2.310 145 R HA 0.204 4.546 4.340 0.003 0.000 0.202 145 R C 1.264 177.525 176.300 -0.065 0.000 0.933 145 R CA 0.602 56.664 56.100 -0.063 0.000 1.054 145 R CB 0.128 30.404 30.300 -0.041 0.000 0.985 145 R HN 0.643 nan 8.270 nan 0.000 0.489 146 G N 0.206 108.957 108.800 -0.082 0.000 2.255 146 G HA2 -0.217 3.744 3.960 0.003 0.000 0.196 146 G HA3 -0.217 3.744 3.960 0.003 0.000 0.196 146 G C 0.195 175.096 174.900 0.001 0.000 0.998 146 G CA -0.320 44.745 45.100 -0.058 0.000 0.656 146 G HN 0.074 nan 8.290 nan 0.000 0.490 147 V N 1.357 121.296 119.914 0.042 0.000 2.924 147 V HA 0.458 4.580 4.120 0.003 0.000 0.305 147 V C 0.926 177.134 176.094 0.190 0.000 1.073 147 V CA -0.259 62.095 62.300 0.091 0.000 1.098 147 V CB 1.819 33.693 31.823 0.085 0.000 1.000 147 V HN 0.272 nan 8.190 nan 0.000 0.484 148 V N 4.883 124.886 119.914 0.148 0.000 2.311 148 V HA 0.256 4.377 4.120 0.003 0.000 0.275 148 V C -0.141 176.014 176.094 0.101 0.000 1.022 148 V CA -0.460 61.934 62.300 0.158 0.000 0.830 148 V CB 1.337 33.226 31.823 0.110 0.000 1.012 148 V HN 0.641 nan 8.190 nan 0.000 0.452 149 V N 5.126 125.081 119.914 0.068 0.000 2.385 149 V HA 0.497 4.619 4.120 0.003 0.000 0.269 149 V C 0.012 176.106 176.094 0.000 0.000 1.043 149 V CA -0.576 61.745 62.300 0.034 0.000 0.906 149 V CB 1.208 33.050 31.823 0.031 0.000 0.995 149 V HN 0.490 nan 8.190 nan 0.000 0.467 150 V N 4.128 124.058 119.914 0.027 0.000 2.448 150 V HA 0.893 5.015 4.120 0.003 0.000 0.295 150 V C 0.299 176.410 176.094 0.030 0.000 1.025 150 V CA -0.200 62.113 62.300 0.021 0.000 0.859 150 V CB 1.638 33.483 31.823 0.037 0.000 0.988 150 V HN 1.128 nan 8.190 nan 0.000 0.431 151 A N 3.686 126.517 122.820 0.017 0.000 2.435 151 A HA 0.926 5.248 4.320 0.003 0.000 0.304 151 A C -0.049 177.543 177.584 0.013 0.000 1.064 151 A CA -0.342 51.708 52.037 0.021 0.000 0.727 151 A CB 1.583 20.591 19.000 0.014 0.000 1.284 151 A HN 1.386 nan 8.150 nan 0.000 0.415 152 A N 0.753 123.589 122.820 0.028 0.000 2.511 152 A HA 0.495 4.817 4.320 0.003 0.000 0.242 152 A C 1.361 178.941 177.584 -0.008 0.000 1.069 152 A CA 0.455 52.511 52.037 0.032 0.000 0.763 152 A CB -0.076 18.958 19.000 0.057 0.000 1.001 152 A HN 2.109 nan 8.150 nan 0.000 0.498 153 A N 2.337 125.148 122.820 -0.016 0.000 1.897 153 A HA 0.476 4.798 4.320 0.003 0.000 0.215 153 A C 1.395 178.944 177.584 -0.059 0.000 1.181 153 A CA 1.689 53.688 52.037 -0.062 0.000 0.620 153 A CB -0.602 18.354 19.000 -0.073 0.000 0.821 153 A HN 2.708 nan 8.150 nan 0.000 0.443 154 G N -1.993 106.803 108.800 -0.006 0.000 2.339 154 G HA2 0.239 4.200 3.960 0.003 0.000 0.381 154 G HA3 0.239 4.200 3.960 0.003 0.000 0.381 154 G C -1.331 173.610 174.900 0.069 0.000 1.400 154 G CA -0.322 44.782 45.100 0.007 0.000 1.002 154 G HN 0.157 nan 8.290 nan 0.000 0.633 155 N N 0.286 119.030 118.700 0.073 0.000 2.599 155 N HA 0.312 5.053 4.740 0.003 0.000 0.309 155 N C 0.522 176.100 175.510 0.114 0.000 1.743 155 N CA 0.063 53.205 53.050 0.152 0.000 0.918 155 N CB 1.276 39.800 38.487 0.062 0.000 1.339 155 N HN 0.370 nan 8.380 nan 0.000 0.493 156 S N -0.820 114.925 115.700 0.074 0.000 2.593 156 S HA 0.348 4.820 4.470 0.003 0.000 0.236 156 S C 1.284 175.914 174.600 0.051 0.000 0.991 156 S CA -0.084 58.146 58.200 0.051 0.000 0.963 156 S CB 0.787 64.000 63.200 0.021 0.000 0.865 156 S HN 0.647 nan 8.310 nan 0.000 0.488 157 G N 3.165 112.000 108.800 0.058 0.000 2.575 157 G HA2 -0.296 3.666 3.960 0.003 0.000 0.267 157 G HA3 -0.296 3.666 3.960 0.003 0.000 0.267 157 G C -0.486 174.438 174.900 0.041 0.000 1.264 157 G CA -0.002 45.122 45.100 0.040 0.000 0.935 157 G HN 0.779 nan 8.290 nan 0.000 0.568 158 N N -1.830 116.919 118.700 0.083 0.000 2.354 158 N HA 0.626 5.368 4.740 0.003 0.000 0.287 158 N C -0.600 174.986 175.510 0.126 0.000 1.016 158 N CA -0.333 52.806 53.050 0.148 0.000 0.871 158 N CB 2.264 40.943 38.487 0.320 0.000 1.299 158 N HN 0.420 nan 8.380 nan 0.000 0.482 159 S N 1.389 117.159 115.700 0.117 0.000 2.438 159 S HA 0.492 4.964 4.470 0.003 0.000 0.227 159 S C 0.921 175.576 174.600 0.093 0.000 1.265 159 S CA -0.124 58.127 58.200 0.085 0.000 1.265 159 S CB -0.279 62.958 63.200 0.062 0.000 0.987 159 S HN 1.075 nan 8.310 nan 0.000 0.502 160 G N 2.136 111.007 108.800 0.118 0.000 2.539 160 G HA2 -0.321 3.641 3.960 0.003 0.000 0.256 160 G HA3 -0.321 3.641 3.960 0.003 0.000 0.256 160 G C 0.874 175.815 174.900 0.069 0.000 1.233 160 G CA -0.071 45.077 45.100 0.080 0.000 0.936 160 G HN 0.436 nan 8.290 nan 0.000 0.571 161 S N 0.369 116.049 115.700 -0.034 0.000 2.428 161 S HA -0.128 4.344 4.470 0.003 0.000 0.240 161 S C 1.517 176.179 174.600 0.104 0.000 1.036 161 S CA 1.999 60.143 58.200 -0.093 0.000 1.009 161 S CB -0.650 62.505 63.200 -0.073 0.000 0.803 161 S HN 1.182 nan 8.310 nan 0.000 0.486 162 T N 3.178 117.807 114.554 0.125 0.000 2.849 162 T HA -0.040 4.312 4.350 0.003 0.000 0.289 162 T C 0.110 174.915 174.700 0.175 0.000 1.010 162 T CA 0.047 62.224 62.100 0.127 0.000 1.161 162 T CB -0.289 68.629 68.868 0.083 0.000 0.989 162 T HN 0.419 nan 8.240 nan 0.000 0.523 163 N N 2.447 121.206 118.700 0.100 0.000 2.402 163 N HA 0.126 4.868 4.740 0.003 0.000 0.252 163 N C 1.208 176.687 175.510 -0.053 0.000 1.118 163 N CA -0.442 52.602 53.050 -0.011 0.000 0.945 163 N CB 0.501 38.981 38.487 -0.012 0.000 1.147 163 N HN 0.621 nan 8.380 nan 0.000 0.495 164 T N 1.379 115.874 114.554 -0.098 0.000 3.144 164 T HA 0.194 4.546 4.350 0.003 0.000 0.249 164 T C 0.904 175.536 174.700 -0.114 0.000 1.089 164 T CA -0.331 61.724 62.100 -0.075 0.000 0.989 164 T CB -0.103 68.735 68.868 -0.049 0.000 0.992 164 T HN 0.302 nan 8.240 nan 0.000 0.540 165 I N 2.335 122.800 120.570 -0.175 0.000 2.696 165 I HA 0.528 4.700 4.170 0.003 0.000 0.284 165 I C 1.072 177.030 176.117 -0.264 0.000 1.129 165 I CA -0.103 61.069 61.300 -0.213 0.000 1.410 165 I CB 0.386 38.235 38.000 -0.251 0.000 1.399 165 I HN 0.349 nan 8.210 nan 0.000 0.579 166 G N 4.403 113.024 108.800 -0.299 0.000 2.798 166 G HA2 0.580 4.542 3.960 0.003 0.000 0.286 166 G HA3 0.580 4.542 3.960 0.003 0.000 0.286 166 G C -1.631 172.917 174.900 -0.587 0.000 1.389 166 G CA -0.524 44.335 45.100 -0.403 0.000 0.894 166 G HN 0.363 nan 8.290 nan 0.000 0.488 167 Y N 0.407 120.595 120.300 -0.186 0.000 2.304 167 Y HA 0.304 4.856 4.550 0.003 0.000 0.327 167 Y C -0.954 174.883 175.900 -0.105 0.000 1.209 167 Y CA -1.908 56.026 58.100 -0.277 0.000 1.299 167 Y CB 1.372 39.653 38.460 -0.299 0.000 1.249 167 Y HN 0.295 nan 8.280 nan 0.000 0.519 168 P HA -0.098 nan 4.420 nan 0.000 0.233 168 P C 0.968 178.200 177.300 -0.113 0.000 1.167 168 P CA 1.339 64.460 63.100 0.034 0.000 0.770 168 P CB 0.106 31.910 31.700 0.173 0.000 0.837 169 A N 1.183 123.907 122.820 -0.160 0.000 1.948 169 A HA -0.221 4.101 4.320 0.003 0.000 0.220 169 A C 2.380 179.808 177.584 -0.260 0.000 1.177 169 A CA 1.861 53.797 52.037 -0.169 0.000 0.636 169 A CB -1.242 17.669 19.000 -0.148 0.000 0.815 169 A HN 0.126 nan 8.150 nan 0.000 0.449 170 K N -1.473 118.613 120.400 -0.522 0.000 2.063 170 K HA -0.138 4.184 4.320 0.003 0.000 0.208 170 K C -0.126 176.334 176.600 -0.233 0.000 1.048 170 K CA 0.822 56.782 56.287 -0.544 0.000 0.928 170 K CB -0.311 31.514 32.500 -1.126 0.000 0.713 170 K HN 0.499 nan 8.250 nan 0.000 0.442 171 Y N 1.939 122.209 120.300 -0.051 0.000 2.757 171 Y HA -0.137 4.415 4.550 0.003 0.000 0.344 171 Y C 1.297 177.177 175.900 -0.032 0.000 1.263 171 Y CA -0.063 58.053 58.100 0.026 0.000 1.493 171 Y CB 0.112 38.617 38.460 0.074 0.000 1.342 171 Y HN 0.293 nan 8.280 nan 0.000 0.627 172 D N -1.422 119.070 120.400 0.153 0.000 2.325 172 D HA -0.026 4.615 4.640 0.003 0.000 0.225 172 D C 0.435 176.704 176.300 -0.051 0.000 1.096 172 D CA 0.683 54.708 54.000 0.041 0.000 0.844 172 D CB -0.137 40.694 40.800 0.052 0.000 0.925 172 D HN 0.467 nan 8.370 nan 0.000 0.513 173 S N -0.643 115.006 115.700 -0.086 0.000 2.512 173 S HA 0.196 4.668 4.470 0.003 0.000 0.216 173 S C 0.637 174.938 174.600 -0.499 0.000 1.006 173 S CA -0.404 57.574 58.200 -0.371 0.000 0.915 173 S CB 0.702 63.882 63.200 -0.034 0.000 0.824 173 S HN 0.073 nan 8.310 nan 0.000 0.497 174 V N 2.799 122.601 119.914 -0.188 0.000 2.459 174 V HA 0.452 4.574 4.120 0.003 0.000 0.295 174 V C -0.321 175.708 176.094 -0.109 0.000 1.029 174 V CA -0.936 61.295 62.300 -0.116 0.000 0.874 174 V CB 1.556 33.390 31.823 0.018 0.000 0.985 174 V HN 0.369 nan 8.190 nan 0.000 0.438 175 I N 4.117 124.628 120.570 -0.098 0.000 2.379 175 I HA 0.403 4.575 4.170 0.003 0.000 0.290 175 I C 0.783 176.874 176.117 -0.043 0.000 1.063 175 I CA 0.111 61.372 61.300 -0.065 0.000 1.351 175 I CB 1.064 39.040 38.000 -0.040 0.000 1.410 175 I HN 0.718 nan 8.210 nan 0.000 0.505 176 A N 7.456 130.244 122.820 -0.053 0.000 2.269 176 A HA 0.588 4.910 4.320 0.003 0.000 0.302 176 A C -0.259 177.304 177.584 -0.036 0.000 1.266 176 A CA -0.415 51.587 52.037 -0.059 0.000 0.894 176 A CB 0.381 19.322 19.000 -0.098 0.000 1.147 176 A HN 0.495 nan 8.150 nan 0.000 0.537 177 V N 2.583 122.490 119.914 -0.013 0.000 2.472 177 V HA 0.705 4.827 4.120 0.003 0.000 0.290 177 V C 0.949 177.050 176.094 0.011 0.000 1.037 177 V CA -0.031 62.275 62.300 0.011 0.000 0.908 177 V CB 1.484 33.331 31.823 0.041 0.000 0.985 177 V HN 1.057 nan 8.190 nan 0.000 0.454 178 G N 2.046 110.850 108.800 0.006 0.000 2.489 178 G HA2 0.727 4.689 3.960 0.003 0.000 0.327 178 G HA3 0.727 4.689 3.960 0.003 0.000 0.327 178 G C -0.797 174.115 174.900 0.020 0.000 1.189 178 G CA -0.506 44.592 45.100 -0.004 0.000 0.962 178 G HN 1.087 nan 8.290 nan 0.000 0.486 179 A N -0.136 122.690 122.820 0.010 0.000 2.288 179 A HA 0.716 5.038 4.320 0.003 0.000 0.320 179 A C 0.071 177.611 177.584 -0.073 0.000 1.217 179 A CA -0.494 51.557 52.037 0.024 0.000 0.840 179 A CB 1.044 20.166 19.000 0.202 0.000 1.179 179 A HN 1.856 nan 8.150 nan 0.000 0.504 180 V N 0.673 120.584 119.914 -0.005 0.000 2.881 180 V HA 0.790 4.912 4.120 0.003 0.000 0.316 180 V C -0.184 175.943 176.094 0.055 0.000 1.070 180 V CA -0.721 61.579 62.300 0.000 0.000 0.976 180 V CB 1.585 33.431 31.823 0.038 0.000 1.038 180 V HN 0.932 nan 8.190 nan 0.000 0.446 181 D N 1.997 122.407 120.400 0.017 0.000 2.453 181 D HA 0.273 4.915 4.640 0.003 0.000 0.282 181 D C 1.388 177.636 176.300 -0.087 0.000 1.222 181 D CA 0.242 54.253 54.000 0.019 0.000 1.079 181 D CB 0.204 40.977 40.800 -0.044 0.000 1.128 181 D HN 0.704 nan 8.370 nan 0.000 0.568 182 S N -1.556 113.889 115.700 -0.425 0.000 2.461 182 S HA -0.088 4.384 4.470 0.003 0.000 0.228 182 S C 1.140 175.572 174.600 -0.280 0.000 1.005 182 S CA 0.128 57.900 58.200 -0.714 0.000 0.942 182 S CB -0.559 61.950 63.200 -1.151 0.000 0.776 182 S HN 0.427 nan 8.310 nan 0.000 0.514 183 N N 1.389 119.982 118.700 -0.178 0.000 2.521 183 N HA 0.119 4.861 4.740 0.003 0.000 0.188 183 N C -0.189 175.283 175.510 -0.063 0.000 1.146 183 N CA 0.631 53.619 53.050 -0.103 0.000 0.893 183 N CB 0.041 38.478 38.487 -0.083 0.000 0.975 183 N HN 0.382 nan 8.380 nan 0.000 0.451 184 S N -0.123 115.548 115.700 -0.048 0.000 3.482 184 S HA -0.162 4.310 4.470 0.003 0.000 0.294 184 S C -0.281 174.314 174.600 -0.008 0.000 1.244 184 S CA 0.387 58.578 58.200 -0.015 0.000 0.911 184 S CB -1.682 61.505 63.200 -0.021 0.000 1.070 184 S HN 0.579 nan 8.310 nan 0.000 0.614 185 N N 0.708 119.403 118.700 -0.009 0.000 2.466 185 N HA 0.476 5.218 4.740 0.003 0.000 0.294 185 N C -0.030 175.497 175.510 0.027 0.000 1.129 185 N CA -0.977 52.086 53.050 0.022 0.000 0.931 185 N CB 0.689 39.168 38.487 -0.013 0.000 1.193 185 N HN 0.354 nan 8.380 nan 0.000 0.500 186 R N 0.960 121.509 120.500 0.082 0.000 2.734 186 R HA 0.329 4.671 4.340 0.003 0.000 0.266 186 R C -0.831 175.351 176.300 -0.197 0.000 1.044 186 R CA -0.333 55.724 56.100 -0.072 0.000 1.128 186 R CB 0.363 30.526 30.300 -0.229 0.000 1.010 186 R HN 0.597 nan 8.270 nan 0.000 0.461 187 A N 2.650 125.251 122.820 -0.364 0.000 2.290 187 A HA 0.269 4.591 4.320 0.003 0.000 0.310 187 A C 0.942 178.155 177.584 -0.617 0.000 1.202 187 A CA -0.521 51.143 52.037 -0.622 0.000 0.837 187 A CB 1.194 19.458 19.000 -1.228 0.000 1.139 187 A HN 0.979 nan 8.150 nan 0.000 0.509 188 S N 1.535 117.006 115.700 -0.382 0.000 2.407 188 S HA -0.274 4.198 4.470 0.003 0.000 0.235 188 S C 1.333 175.867 174.600 -0.111 0.000 1.036 188 S CA 2.344 60.438 58.200 -0.178 0.000 1.013 188 S CB -0.768 62.404 63.200 -0.046 0.000 0.820 188 S HN 0.987 nan 8.310 nan 0.000 0.476 189 F N 1.819 121.763 119.950 -0.010 0.000 2.456 189 F HA 0.361 4.889 4.527 0.003 0.000 0.298 189 F C 1.123 176.911 175.800 -0.020 0.000 1.104 189 F CA -0.290 57.705 58.000 -0.010 0.000 1.435 189 F CB -1.063 37.935 39.000 -0.004 0.000 1.078 189 F HN -0.007 nan 8.300 nan 0.000 0.546 190 S N 1.645 117.214 115.700 -0.218 0.000 2.629 190 S HA 0.046 4.518 4.470 0.003 0.000 0.302 190 S C 0.463 175.027 174.600 -0.060 0.000 1.244 190 S CA -0.328 57.810 58.200 -0.102 0.000 1.098 190 S CB -0.376 62.674 63.200 -0.251 0.000 0.858 190 S HN 0.384 nan 8.310 nan 0.000 0.502 191 S N 3.422 119.105 115.700 -0.028 0.000 2.560 191 S HA 0.295 4.767 4.470 0.003 0.000 0.284 191 S C 0.167 174.655 174.600 -0.186 0.000 1.327 191 S CA -0.475 57.676 58.200 -0.082 0.000 1.055 191 S CB 0.714 63.867 63.200 -0.078 0.000 0.868 191 S HN 0.787 nan 8.310 nan 0.000 0.506 192 V N 0.168 119.919 119.914 -0.272 0.000 2.769 192 V HA 1.090 5.212 4.120 0.003 0.000 0.312 192 V C 0.319 175.924 176.094 -0.814 0.000 1.058 192 V CA -0.270 61.670 62.300 -0.600 0.000 0.952 192 V CB 1.127 32.545 31.823 -0.674 0.000 1.019 192 V HN 1.081 nan 8.190 nan 0.000 0.445 193 G N 0.737 108.836 108.800 -1.169 0.000 2.325 193 G HA2 0.608 4.570 3.960 0.003 0.000 0.297 193 G HA3 0.608 4.570 3.960 0.003 0.000 0.297 193 G C 0.191 174.792 174.900 -0.497 0.000 1.448 193 G CA 0.009 44.632 45.100 -0.794 0.000 0.838 193 G HN 1.430 nan 8.290 nan 0.000 0.579 194 A N -0.474 122.244 122.820 -0.171 0.000 1.933 194 A HA 0.110 4.432 4.320 0.003 0.000 0.218 194 A C 1.537 179.075 177.584 -0.076 0.000 1.175 194 A CA 2.241 54.253 52.037 -0.042 0.000 0.628 194 A CB -0.335 18.683 19.000 0.031 0.000 0.814 194 A HN 0.670 nan 8.150 nan 0.000 0.444 195 E N -0.476 119.658 120.200 -0.110 0.000 2.301 195 E HA 0.258 4.610 4.350 0.003 0.000 0.195 195 E C -0.427 176.102 176.600 -0.118 0.000 1.171 195 E CA -0.257 56.085 56.400 -0.098 0.000 1.142 195 E CB -0.218 29.417 29.700 -0.107 0.000 1.218 195 E HN 0.404 nan 8.360 nan 0.000 0.448 196 L N 0.654 121.796 121.223 -0.136 0.000 2.290 196 L HA 0.201 4.543 4.340 0.003 0.000 0.284 196 L C 0.860 177.690 176.870 -0.065 0.000 1.078 196 L CA 0.472 55.235 54.840 -0.129 0.000 0.815 196 L CB 1.099 43.044 42.059 -0.190 0.000 1.162 196 L HN 0.010 nan 8.230 nan 0.000 0.435 197 E N 2.999 123.173 120.200 -0.044 0.000 2.175 197 E HA 0.194 4.545 4.350 0.003 0.000 0.195 197 E C -0.417 176.190 176.600 0.011 0.000 0.934 197 E CA 0.644 57.037 56.400 -0.012 0.000 0.870 197 E CB 0.697 30.388 29.700 -0.015 0.000 0.838 197 E HN 0.559 nan 8.360 nan 0.000 0.474 198 V N -1.477 118.444 119.914 0.011 0.000 3.202 198 V HA 0.526 4.648 4.120 0.003 0.000 0.306 198 V C -0.854 175.257 176.094 0.028 0.000 1.283 198 V CA -1.230 61.087 62.300 0.029 0.000 1.065 198 V CB 1.944 33.788 31.823 0.035 0.000 1.079 198 V HN -0.048 nan 8.190 nan 0.000 0.448 199 M N 1.603 121.226 119.600 0.039 0.000 2.393 199 M HA 0.897 5.379 4.480 0.003 0.000 0.316 199 M C -0.302 176.011 176.300 0.022 0.000 1.087 199 M CA -0.456 54.866 55.300 0.036 0.000 0.937 199 M CB 1.540 34.181 32.600 0.069 0.000 1.668 199 M HN 1.220 nan 8.290 nan 0.000 0.438 200 A N 3.954 126.776 122.820 0.003 0.000 2.498 200 A HA 0.943 5.265 4.320 0.003 0.000 0.298 200 A C -2.768 174.731 177.584 -0.142 0.000 1.075 200 A CA -1.681 50.318 52.037 -0.063 0.000 0.714 200 A CB 1.277 20.279 19.000 0.003 0.000 1.299 200 A HN 0.503 nan 8.150 nan 0.000 0.407 201 P HA 0.117 nan 4.420 nan 0.000 0.264 201 P C 0.825 178.063 177.300 -0.104 0.000 1.173 201 P CA 1.514 64.464 63.100 -0.250 0.000 0.761 201 P CB 0.639 31.952 31.700 -0.645 0.000 0.794 202 G N 0.893 109.772 108.800 0.131 0.000 2.529 202 G HA2 0.370 4.332 3.960 0.003 0.000 0.174 202 G HA3 0.370 4.332 3.960 0.003 0.000 0.174 202 G C -0.035 175.085 174.900 0.367 0.000 1.373 202 G CA 0.534 45.781 45.100 0.245 0.000 0.820 202 G HN 0.728 nan 8.290 nan 0.000 0.962 203 A N 0.156 123.201 122.820 0.374 0.000 2.303 203 A HA 0.625 4.947 4.320 0.003 0.000 0.317 203 A C 1.391 179.185 177.584 0.349 0.000 1.149 203 A CA 0.474 52.731 52.037 0.368 0.000 0.822 203 A CB 0.371 19.539 19.000 0.280 0.000 1.131 203 A HN 1.789 nan 8.150 nan 0.000 0.493 204 G N 0.669 109.625 108.800 0.260 0.000 2.341 204 G HA2 -0.128 3.834 3.960 0.003 0.000 0.292 204 G HA3 -0.128 3.834 3.960 0.003 0.000 0.292 204 G C 0.111 175.208 174.900 0.328 0.000 1.021 204 G CA 0.323 45.581 45.100 0.264 0.000 0.905 204 G HN 1.430 nan 8.290 nan 0.000 0.508 205 V N 0.498 120.567 119.914 0.258 0.000 2.427 205 V HA 0.321 4.443 4.120 0.003 0.000 0.268 205 V C 0.390 176.705 176.094 0.367 0.000 1.046 205 V CA -0.774 61.674 62.300 0.246 0.000 0.970 205 V CB 0.623 32.589 31.823 0.237 0.000 1.001 205 V HN 0.334 nan 8.190 nan 0.000 0.476 206 Y N 4.842 125.240 120.300 0.164 0.000 2.350 206 Y HA 0.592 5.144 4.550 0.003 0.000 0.340 206 Y C 0.394 176.305 175.900 0.019 0.000 1.006 206 Y CA 0.365 58.552 58.100 0.145 0.000 1.166 206 Y CB 1.283 39.797 38.460 0.090 0.000 1.168 206 Y HN 0.730 nan 8.280 nan 0.000 0.502 207 S N 2.645 118.023 115.700 -0.536 0.000 2.776 207 S HA 0.508 4.980 4.470 0.003 0.000 0.292 207 S C -1.018 173.220 174.600 -0.603 0.000 1.187 207 S CA -0.408 57.353 58.200 -0.731 0.000 0.834 207 S CB 0.584 63.225 63.200 -0.931 0.000 1.199 207 S HN 0.763 nan 8.310 nan 0.000 0.514 208 T N 1.083 115.385 114.554 -0.420 0.000 2.940 208 T HA 0.393 4.745 4.350 0.003 0.000 0.309 208 T C -0.929 173.620 174.700 -0.252 0.000 1.056 208 T CA 0.229 62.089 62.100 -0.401 0.000 1.137 208 T CB 0.048 68.533 68.868 -0.638 0.000 0.976 208 T HN 0.482 nan 8.240 nan 0.000 0.547 209 Y N 2.583 122.692 120.300 -0.318 0.000 2.492 209 Y HA 0.453 5.004 4.550 0.002 0.000 0.346 209 Y C -2.670 173.203 175.900 -0.045 0.000 0.997 209 Y CA -2.696 55.333 58.100 -0.119 0.000 1.025 209 Y CB 2.152 40.590 38.460 -0.038 0.000 1.263 209 Y HN 0.512 nan 8.280 nan 0.000 0.454 210 P HA -0.012 nan 4.420 nan 0.000 0.264 210 P C -0.330 176.897 177.300 -0.122 0.000 1.179 210 P CA 1.638 64.615 63.100 -0.205 0.000 0.763 210 P CB 0.330 31.826 31.700 -0.339 0.000 0.806 211 T N 2.063 116.555 114.554 -0.103 0.000 4.200 211 T HA -0.166 4.186 4.350 0.003 0.000 0.353 211 T C -0.098 174.501 174.700 -0.169 0.000 0.755 211 T CA 0.628 62.660 62.100 -0.113 0.000 1.985 211 T CB -2.728 66.092 68.868 -0.080 0.000 1.847 211 T HN 0.845 nan 8.240 nan 0.000 0.900 212 N N 0.668 119.183 118.700 -0.309 0.000 2.686 212 N HA -0.152 4.590 4.740 0.003 0.000 0.261 212 N C -0.099 175.102 175.510 -0.516 0.000 1.001 212 N CA 1.245 53.898 53.050 -0.661 0.000 0.764 212 N CB -0.407 37.797 38.487 -0.473 0.000 0.898 212 N HN 0.675 nan 8.380 nan 0.000 0.544 213 T N -0.961 113.329 114.554 -0.440 0.000 2.671 213 T HA 0.672 5.024 4.350 0.003 0.000 0.300 213 T C -1.991 172.258 174.700 -0.752 0.000 1.238 213 T CA -0.607 61.219 62.100 -0.457 0.000 1.020 213 T CB 0.878 69.696 68.868 -0.084 0.000 1.503 213 T HN 0.154 nan 8.240 nan 0.000 0.497 214 Y N -0.136 120.214 120.300 0.083 0.000 2.477 214 Y HA 0.815 5.367 4.550 0.003 0.000 0.347 214 Y C 0.201 176.042 175.900 -0.098 0.000 0.981 214 Y CA -0.930 57.075 58.100 -0.159 0.000 1.033 214 Y CB 2.139 40.281 38.460 -0.531 0.000 1.245 214 Y HN 0.885 nan 8.280 nan 0.000 0.455 215 A N 0.552 123.317 122.820 -0.092 0.000 2.527 215 A HA 0.888 5.210 4.320 0.003 0.000 0.293 215 A C -1.071 176.634 177.584 0.200 0.000 1.117 215 A CA -0.904 51.120 52.037 -0.022 0.000 0.723 215 A CB 1.366 20.052 19.000 -0.523 0.000 1.313 215 A HN 0.596 nan 8.150 nan 0.000 0.411 216 T N 1.252 115.927 114.554 0.202 0.000 2.771 216 T HA 0.593 4.945 4.350 0.003 0.000 0.281 216 T C -0.821 173.874 174.700 -0.008 0.000 0.982 216 T CA -0.017 62.224 62.100 0.234 0.000 0.978 216 T CB 0.524 69.534 68.868 0.236 0.000 0.930 216 T HN 0.388 nan 8.240 nan 0.000 0.447 217 L N 3.486 124.643 121.223 -0.111 0.000 2.279 217 L HA 0.672 5.014 4.340 0.003 0.000 0.262 217 L C -0.439 176.362 176.870 -0.115 0.000 1.019 217 L CA -0.749 53.936 54.840 -0.258 0.000 0.823 217 L CB 2.147 43.815 42.059 -0.652 0.000 1.358 217 L HN 0.469 nan 8.230 nan 0.000 0.432 218 N N -0.002 118.608 118.700 -0.150 0.000 2.249 218 N HA 0.866 5.608 4.740 0.003 0.000 0.296 218 N C -0.741 174.549 175.510 -0.366 0.000 1.051 218 N CA -0.129 52.820 53.050 -0.170 0.000 0.815 218 N CB 2.304 40.661 38.487 -0.217 0.000 1.487 218 N HN 0.810 nan 8.380 nan 0.000 0.475 219 G N -0.712 107.860 108.800 -0.380 0.000 2.350 219 G HA2 0.231 4.193 3.960 0.003 0.000 0.305 219 G HA3 0.231 4.193 3.960 0.003 0.000 0.305 219 G C -0.575 174.392 174.900 0.110 0.000 1.479 219 G CA -0.513 44.375 45.100 -0.353 0.000 0.949 219 G HN 0.599 nan 8.290 nan 0.000 0.651 223 A N -0.392 122.564 122.820 0.227 0.000 1.872 223 A HA -0.032 4.290 4.320 0.003 0.000 0.214 223 A C 2.139 179.871 177.584 0.246 0.000 1.187 223 A CA 2.328 54.491 52.037 0.210 0.000 0.614 223 A CB -0.975 18.099 19.000 0.123 0.000 0.826 223 A HN 0.434 nan 8.150 nan 0.000 0.442 224 S N 0.110 115.905 115.700 0.159 0.000 2.380 224 S HA -0.142 4.329 4.470 0.003 0.000 0.229 224 S C -0.136 174.522 174.600 0.097 0.000 1.050 224 S CA 2.026 60.292 58.200 0.111 0.000 1.100 224 S CB -0.912 62.337 63.200 0.082 0.000 0.984 224 S HN 0.517 nan 8.310 nan 0.000 0.434 225 P HA -0.074 nan 4.420 nan 0.000 0.225 225 P C 0.432 177.694 177.300 -0.064 0.000 1.148 225 P CA 1.289 64.375 63.100 -0.022 0.000 0.779 225 P CB -0.312 31.337 31.700 -0.085 0.000 0.780 226 H N -0.848 118.233 119.070 0.019 0.000 2.428 226 H HA -0.032 4.526 4.556 0.003 0.000 0.296 226 H C 1.955 177.298 175.328 0.025 0.000 1.062 226 H CA 1.160 57.218 56.048 0.016 0.000 1.350 226 H CB -0.495 29.276 29.762 0.014 0.000 1.403 226 H HN -0.069 nan 8.280 nan 0.000 0.533 227 V N 0.069 120.072 119.914 0.150 0.000 2.500 227 V HA -0.075 4.047 4.120 0.003 0.000 0.243 227 V C 2.484 178.619 176.094 0.069 0.000 1.039 227 V CA 1.198 63.557 62.300 0.098 0.000 1.053 227 V CB -0.689 31.184 31.823 0.084 0.000 0.695 227 V HN 0.524 nan 8.190 nan 0.000 0.463 228 A N 0.854 123.709 122.820 0.058 0.000 1.940 228 A HA -0.125 4.197 4.320 0.003 0.000 0.219 228 A C 2.368 179.978 177.584 0.043 0.000 1.176 228 A CA 2.096 54.163 52.037 0.049 0.000 0.631 228 A CB -1.162 17.864 19.000 0.043 0.000 0.814 228 A HN 0.519 nan 8.150 nan 0.000 0.446 229 G N -0.609 108.209 108.800 0.029 0.000 2.414 229 G HA2 0.023 3.985 3.960 0.003 0.000 0.215 229 G HA3 0.023 3.985 3.960 0.003 0.000 0.215 229 G C 1.775 176.700 174.900 0.043 0.000 1.188 229 G CA 1.400 46.512 45.100 0.021 0.000 0.783 229 G HN 0.825 nan 8.290 nan 0.000 0.537 230 A N 1.132 123.986 122.820 0.058 0.000 1.933 230 A HA 0.243 4.565 4.320 0.003 0.000 0.218 230 A C 2.785 180.403 177.584 0.057 0.000 1.175 230 A CA 2.229 54.304 52.037 0.063 0.000 0.628 230 A CB -0.711 18.333 19.000 0.074 0.000 0.814 230 A HN 0.800 nan 8.150 nan 0.000 0.444 231 A N -0.142 122.712 122.820 0.057 0.000 1.933 231 A HA 0.153 4.474 4.320 0.003 0.000 0.218 231 A C 2.481 180.095 177.584 0.050 0.000 1.175 231 A CA 2.025 54.095 52.037 0.056 0.000 0.628 231 A CB -0.927 18.109 19.000 0.060 0.000 0.814 231 A HN 1.040 nan 8.150 nan 0.000 0.444 232 A N -0.286 122.564 122.820 0.051 0.000 1.898 232 A HA 0.001 4.323 4.320 0.003 0.000 0.216 232 A C 2.124 179.736 177.584 0.046 0.000 1.181 232 A CA 1.472 53.539 52.037 0.050 0.000 0.620 232 A CB -0.567 18.465 19.000 0.053 0.000 0.819 232 A HN 0.468 nan 8.150 nan 0.000 0.442 233 L N -0.538 120.714 121.223 0.048 0.000 2.093 233 L HA -0.114 4.228 4.340 0.003 0.000 0.208 233 L C 2.367 179.235 176.870 -0.003 0.000 1.085 233 L CA 0.940 55.811 54.840 0.051 0.000 0.755 233 L CB -0.455 41.646 42.059 0.070 0.000 0.904 233 L HN 0.353 nan 8.230 nan 0.000 0.435 234 I N -0.445 120.132 120.570 0.011 0.000 2.252 234 I HA -0.280 3.892 4.170 0.003 0.000 0.245 234 I C 2.334 178.447 176.117 -0.007 0.000 1.102 234 I CA 1.349 62.653 61.300 0.006 0.000 1.385 234 I CB -0.195 37.835 38.000 0.051 0.000 1.064 234 I HN 0.217 nan 8.210 nan 0.000 0.414 235 L N 0.354 121.584 121.223 0.011 0.000 2.141 235 L HA -0.165 4.177 4.340 0.003 0.000 0.209 235 L C 2.822 179.684 176.870 -0.014 0.000 1.094 235 L CA 1.443 56.291 54.840 0.014 0.000 0.763 235 L CB -0.484 41.593 42.059 0.030 0.000 0.908 235 L HN 0.358 nan 8.230 nan 0.000 0.437 236 S N -0.142 115.546 115.700 -0.021 0.000 2.357 236 S HA -0.253 4.219 4.470 0.003 0.000 0.221 236 S C 2.053 176.581 174.600 -0.120 0.000 1.031 236 S CA 1.200 59.398 58.200 -0.003 0.000 0.982 236 S CB -0.281 62.966 63.200 0.078 0.000 0.853 236 S HN 0.338 nan 8.310 nan 0.000 0.458 237 K N 0.871 121.042 120.400 -0.382 0.000 2.057 237 K HA -0.099 4.223 4.320 0.003 0.000 0.207 237 K C -0.065 176.096 176.600 -0.731 0.000 1.049 237 K CA 1.322 57.018 56.287 -0.986 0.000 0.931 237 K CB -0.103 31.529 32.500 -1.446 0.000 0.714 237 K HN 0.647 nan 8.250 nan 0.000 0.440 238 H N -0.209 118.728 119.070 -0.221 0.000 2.448 238 H HA 0.167 4.725 4.556 0.003 0.000 0.237 238 H C -2.115 173.170 175.328 -0.073 0.000 1.391 238 H CA -1.768 54.204 56.048 -0.127 0.000 1.477 238 H CB 1.561 31.259 29.762 -0.106 0.000 1.520 238 H HN 0.175 nan 8.280 nan 0.000 0.502 239 P HA -0.120 nan 4.420 nan 0.000 0.234 239 P C 0.127 177.444 177.300 0.029 0.000 1.167 239 P CA 0.800 63.917 63.100 0.027 0.000 0.763 239 P CB 0.294 32.004 31.700 0.017 0.000 0.835 240 N N -1.117 117.605 118.700 0.038 0.000 2.412 240 N HA 0.026 4.768 4.740 0.003 0.000 0.184 240 N C 0.493 176.005 175.510 0.003 0.000 1.101 240 N CA -0.018 53.042 53.050 0.016 0.000 0.881 240 N CB -0.655 37.840 38.487 0.014 0.000 0.969 240 N HN 0.010 nan 8.380 nan 0.000 0.459 241 L N 1.242 122.472 121.223 0.011 0.000 2.467 241 L HA 0.175 4.516 4.340 0.003 0.000 0.270 241 L C 0.791 177.659 176.870 -0.003 0.000 1.205 241 L CA -0.168 54.669 54.840 -0.005 0.000 0.828 241 L CB 0.665 42.730 42.059 0.009 0.000 1.101 241 L HN 0.280 nan 8.230 nan 0.000 0.479 242 S N 0.718 116.410 115.700 -0.012 0.000 2.745 242 S HA 0.651 5.123 4.470 0.003 0.000 0.292 242 S C 0.940 175.542 174.600 0.004 0.000 1.133 242 S CA -0.245 57.943 58.200 -0.021 0.000 0.998 242 S CB 1.199 64.373 63.200 -0.043 0.000 1.087 242 S HN 0.670 nan 8.310 nan 0.000 0.551 243 A N 1.229 124.049 122.820 -0.001 0.000 1.972 243 A HA -0.031 4.291 4.320 0.003 0.000 0.219 243 A C 2.323 179.997 177.584 0.149 0.000 1.169 243 A CA 1.822 53.913 52.037 0.090 0.000 0.635 243 A CB -1.520 17.559 19.000 0.131 0.000 0.810 243 A HN 1.198 nan 8.150 nan 0.000 0.446 244 S N -0.918 114.822 115.700 0.067 0.000 2.406 244 S HA -0.164 4.307 4.470 0.003 0.000 0.228 244 S C 1.915 176.558 174.600 0.071 0.000 1.020 244 S CA 1.225 59.493 58.200 0.113 0.000 0.965 244 S CB -0.349 62.874 63.200 0.039 0.000 0.798 244 S HN 0.644 nan 8.310 nan 0.000 0.488 245 Q N 0.370 120.190 119.800 0.033 0.000 2.172 245 Q HA 0.063 4.405 4.340 0.003 0.000 0.200 245 Q C 2.177 178.192 176.000 0.025 0.000 0.964 245 Q CA 1.181 56.992 55.803 0.014 0.000 0.855 245 Q CB -0.164 28.565 28.738 -0.014 0.000 0.918 245 Q HN 0.491 nan 8.270 nan 0.000 0.444 246 V N 0.318 120.260 119.914 0.046 0.000 2.255 246 V HA -0.258 3.863 4.120 0.003 0.000 0.243 246 V C 2.248 178.379 176.094 0.062 0.000 1.038 246 V CA 1.950 64.282 62.300 0.053 0.000 1.008 246 V CB -0.526 31.335 31.823 0.064 0.000 0.645 246 V HN 0.313 nan 8.190 nan 0.000 0.449 247 R N 0.640 121.191 120.500 0.085 0.000 2.133 247 R HA -0.312 4.029 4.340 0.003 0.000 0.245 247 R C 2.119 178.455 176.300 0.061 0.000 1.137 247 R CA 2.743 58.891 56.100 0.079 0.000 0.947 247 R CB -0.613 29.757 30.300 0.116 0.000 0.865 247 R HN 0.625 nan 8.270 nan 0.000 0.437 248 N N -0.335 118.401 118.700 0.060 0.000 2.120 248 N HA -0.157 4.584 4.740 0.003 0.000 0.188 248 N C 1.665 177.197 175.510 0.036 0.000 1.024 248 N CA 1.705 54.782 53.050 0.045 0.000 0.852 248 N CB 0.040 38.549 38.487 0.037 0.000 1.003 248 N HN 0.266 nan 8.380 nan 0.000 0.424 249 R N -0.095 120.425 120.500 0.033 0.000 2.081 249 R HA -0.040 4.301 4.340 0.003 0.000 0.235 249 R C 2.207 178.531 176.300 0.040 0.000 1.131 249 R CA 1.073 57.191 56.100 0.030 0.000 0.960 249 R CB -0.462 29.854 30.300 0.026 0.000 0.856 249 R HN 0.284 nan 8.270 nan 0.000 0.436 250 L N 0.623 121.873 121.223 0.045 0.000 1.989 250 L HA -0.229 4.112 4.340 0.003 0.000 0.211 250 L C 2.694 179.591 176.870 0.046 0.000 1.071 250 L CA 1.880 56.749 54.840 0.048 0.000 0.749 250 L CB -0.608 41.480 42.059 0.049 0.000 0.890 250 L HN 0.327 nan 8.230 nan 0.000 0.431 251 S N -1.750 113.976 115.700 0.045 0.000 2.371 251 S HA -0.124 4.348 4.470 0.003 0.000 0.224 251 S C 2.066 176.696 174.600 0.050 0.000 1.029 251 S CA 1.173 59.401 58.200 0.046 0.000 0.978 251 S CB -0.353 62.873 63.200 0.042 0.000 0.833 251 S HN 0.274 nan 8.310 nan 0.000 0.466 252 S N 2.008 117.734 115.700 0.044 0.000 2.383 252 S HA -0.059 4.413 4.470 0.003 0.000 0.227 252 S C 2.164 176.789 174.600 0.043 0.000 1.026 252 S CA 1.631 59.855 58.200 0.041 0.000 0.981 252 S CB -0.703 62.515 63.200 0.031 0.000 0.818 252 S HN 0.924 nan 8.310 nan 0.000 0.472 253 T N 0.144 114.723 114.554 0.043 0.000 3.081 253 T HA 0.505 4.857 4.350 0.003 0.000 0.250 253 T C 0.663 175.393 174.700 0.050 0.000 1.100 253 T CA 0.306 62.432 62.100 0.043 0.000 1.038 253 T CB -0.236 68.656 68.868 0.041 0.000 0.962 253 T HN 0.309 nan 8.240 nan 0.000 0.516 254 A N 1.784 124.637 122.820 0.055 0.000 2.547 254 A HA 0.393 4.715 4.320 0.003 0.000 0.233 254 A C 0.594 178.218 177.584 0.066 0.000 1.067 254 A CA 0.032 52.104 52.037 0.057 0.000 0.763 254 A CB -0.257 18.778 19.000 0.059 0.000 1.007 254 A HN 0.388 nan 8.150 nan 0.000 0.506 255 T N 2.399 116.985 114.554 0.055 0.000 2.729 255 T HA 0.286 4.638 4.350 0.003 0.000 0.296 255 T C -0.194 174.540 174.700 0.057 0.000 0.928 255 T CA 0.321 62.456 62.100 0.059 0.000 1.045 255 T CB -0.175 68.714 68.868 0.035 0.000 0.902 255 T HN 0.423 nan 8.240 nan 0.000 0.500 256 Y N 4.235 124.516 120.300 -0.031 0.000 2.721 256 Y HA 0.068 4.620 4.550 0.003 0.000 0.329 256 Y C 0.614 176.437 175.900 -0.129 0.000 1.211 256 Y CA 0.197 58.262 58.100 -0.059 0.000 1.512 256 Y CB 0.186 38.621 38.460 -0.041 0.000 1.249 256 Y HN 0.654 nan 8.280 nan 0.000 0.549 257 L N 4.430 125.191 121.223 -0.770 0.000 2.526 257 L HA 0.469 4.811 4.340 0.003 0.000 0.210 257 L C 1.117 177.291 176.870 -1.162 0.000 1.048 257 L CA 0.555 54.898 54.840 -0.827 0.000 0.852 257 L CB 0.249 41.777 42.059 -0.885 0.000 1.128 257 L HN 0.838 nan 8.230 nan 0.000 0.482 258 G N -1.074 106.829 108.800 -1.496 0.000 2.335 258 G HA2 0.089 4.050 3.960 0.003 0.000 0.291 258 G HA3 0.089 4.050 3.960 0.003 0.000 0.291 258 G C -1.298 173.475 174.900 -0.211 0.000 1.261 258 G CA -0.158 44.471 45.100 -0.785 0.000 0.871 258 G HN -0.194 nan 8.290 nan 0.000 0.491 259 S N -0.191 115.675 115.700 0.277 0.000 2.642 259 S HA 0.195 4.667 4.470 0.003 0.000 0.308 259 S C 1.999 176.824 174.600 0.377 0.000 1.255 259 S CA 0.960 59.384 58.200 0.373 0.000 1.057 259 S CB 0.352 63.829 63.200 0.462 0.000 0.785 259 S HN 1.829 nan 8.310 nan 0.000 0.500 260 S N 5.088 120.935 115.700 0.246 0.000 2.419 260 S HA -0.143 4.329 4.470 0.003 0.000 0.233 260 S C 1.441 176.086 174.600 0.074 0.000 1.016 260 S CA 0.984 59.282 58.200 0.164 0.000 0.974 260 S CB -0.640 62.639 63.200 0.131 0.000 0.786 260 S HN 0.835 nan 8.310 nan 0.000 0.492 261 F N 1.192 121.075 119.950 -0.111 0.000 2.494 261 F HA 0.060 4.588 4.527 0.002 0.000 0.298 261 F C 1.265 176.763 175.800 -0.503 0.000 1.106 261 F CA 0.697 58.498 58.000 -0.333 0.000 1.452 261 F CB -0.047 38.670 39.000 -0.473 0.000 1.085 261 F HN 0.150 nan 8.300 nan 0.000 0.569 262 Y N -3.062 117.202 120.300 -0.060 0.000 2.589 262 Y HA 0.158 4.710 4.550 0.003 0.000 0.271 262 Y C 0.741 176.283 175.900 -0.597 0.000 1.107 262 Y CA 0.246 58.117 58.100 -0.381 0.000 1.273 262 Y CB -0.286 37.884 38.460 -0.483 0.000 1.266 262 Y HN -0.039 nan 8.280 nan 0.000 0.504 263 Y N -0.528 119.806 120.300 0.057 0.000 2.527 263 Y HA 0.480 5.033 4.550 0.004 0.000 0.247 263 Y C 1.573 177.444 175.900 -0.048 0.000 1.138 263 Y CA -0.283 57.798 58.100 -0.031 0.000 1.228 263 Y CB 0.385 38.787 38.460 -0.096 0.000 1.252 263 Y HN 0.112 nan 8.280 nan 0.000 0.531 264 G N 1.257 110.105 108.800 0.080 0.000 2.566 264 G HA2 -0.343 3.619 3.960 0.003 0.000 0.280 264 G HA3 -0.343 3.619 3.960 0.003 0.000 0.280 264 G C 1.054 176.007 174.900 0.088 0.000 1.225 264 G CA 0.405 45.536 45.100 0.052 0.000 0.966 264 G HN 0.175 nan 8.290 nan 0.000 0.560 265 K N 2.028 122.474 120.400 0.076 0.000 2.366 265 K HA 0.325 4.647 4.320 0.003 0.000 0.198 265 K C 1.348 178.000 176.600 0.086 0.000 1.044 265 K CA 1.573 57.919 56.287 0.098 0.000 0.973 265 K CB -0.317 32.232 32.500 0.082 0.000 0.767 265 K HN 2.002 nan 8.250 nan 0.000 0.475 266 G N 0.661 109.492 108.800 0.051 0.000 2.347 266 G HA2 -0.040 3.922 3.960 0.003 0.000 0.341 266 G HA3 -0.040 3.922 3.960 0.003 0.000 0.341 266 G C -1.819 173.099 174.900 0.031 0.000 1.287 266 G CA -0.857 44.248 45.100 0.008 0.000 0.984 266 G HN 0.063 nan 8.290 nan 0.000 0.526 267 L N 1.220 122.450 121.223 0.012 0.000 2.416 267 L HA 0.664 5.006 4.340 0.003 0.000 0.272 267 L C 1.181 178.070 176.870 0.032 0.000 1.161 267 L CA -0.420 54.434 54.840 0.024 0.000 0.845 267 L CB 0.398 42.464 42.059 0.012 0.000 1.119 267 L HN 0.799 nan 8.230 nan 0.000 0.464 268 I N 1.528 122.121 120.570 0.037 0.000 2.882 268 I HA 0.346 4.518 4.170 0.003 0.000 0.286 268 I C -0.088 176.057 176.117 0.047 0.000 1.139 268 I CA -0.183 61.144 61.300 0.045 0.000 1.379 268 I CB 0.510 38.542 38.000 0.053 0.000 1.410 268 I HN 0.714 nan 8.210 nan 0.000 0.594 269 N N 3.695 122.425 118.700 0.051 0.000 2.640 269 N HA 0.138 4.880 4.740 0.003 0.000 0.262 269 N C 0.256 175.799 175.510 0.056 0.000 1.174 269 N CA -0.457 52.624 53.050 0.052 0.000 0.791 269 N CB 1.624 40.140 38.487 0.048 0.000 1.279 269 N HN 0.733 nan 8.380 nan 0.000 0.535 270 V N 1.081 121.032 119.914 0.062 0.000 2.867 270 V HA -0.079 4.043 4.120 0.003 0.000 0.260 270 V C 1.613 177.745 176.094 0.063 0.000 1.099 270 V CA 2.126 64.464 62.300 0.063 0.000 1.122 270 V CB -0.279 31.585 31.823 0.069 0.000 0.708 270 V HN 0.673 nan 8.190 nan 0.000 0.490 271 E N 0.726 120.964 120.200 0.063 0.000 2.051 271 E HA -0.059 4.293 4.350 0.003 0.000 0.189 271 E C 2.196 178.832 176.600 0.061 0.000 0.979 271 E CA 1.191 57.630 56.400 0.065 0.000 0.803 271 E CB -0.300 29.436 29.700 0.061 0.000 0.761 271 E HN 0.693 nan 8.360 nan 0.000 0.451 272 A N 1.235 124.088 122.820 0.054 0.000 1.929 272 A HA 0.034 4.356 4.320 0.003 0.000 0.216 272 A C 2.361 179.975 177.584 0.051 0.000 1.176 272 A CA 1.467 53.533 52.037 0.050 0.000 0.628 272 A CB -0.644 18.382 19.000 0.044 0.000 0.816 272 A HN 0.402 nan 8.150 nan 0.000 0.444 273 A N 0.145 122.996 122.820 0.053 0.000 1.845 273 A HA 0.165 4.487 4.320 0.003 0.000 0.215 273 A C 2.322 179.947 177.584 0.067 0.000 1.195 273 A CA 1.959 54.028 52.037 0.053 0.000 0.616 273 A CB -1.058 17.974 19.000 0.054 0.000 0.832 273 A HN 1.155 nan 8.150 nan 0.000 0.443 274 A N -0.778 122.086 122.820 0.074 0.000 2.255 274 A HA 0.157 4.479 4.320 0.003 0.000 0.206 274 A C 1.146 178.816 177.584 0.143 0.000 1.193 274 A CA 0.150 52.242 52.037 0.092 0.000 0.794 274 A CB -0.523 18.482 19.000 0.008 0.000 0.794 274 A HN 0.704 nan 8.150 nan 0.000 0.481 275 Q N 0.000 119.873 119.800 0.122 0.000 2.315 275 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 275 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 275 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481