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 1r0r_1_E 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N 0.922 120.711 119.800 -0.017 0.000 2.241 2 Q HA 0.668 5.008 4.340 -0.000 0.000 0.254 2 Q C -0.010 175.982 176.000 -0.013 0.000 0.917 2 Q CA -0.023 55.764 55.803 -0.026 0.000 0.919 2 Q CB 1.151 29.882 28.738 -0.012 0.000 1.237 2 Q HN 0.994 nan 8.270 nan 0.000 0.434 3 T N -0.658 113.891 114.554 -0.010 0.000 2.918 3 T HA 0.590 4.939 4.350 -0.000 0.000 0.286 3 T C -0.474 174.253 174.700 0.045 0.000 1.026 3 T CA -0.806 61.310 62.100 0.027 0.000 1.031 3 T CB 1.460 70.357 68.868 0.048 0.000 1.046 3 T HN 0.318 nan 8.240 nan 0.000 0.479 4 V N 3.667 123.614 119.914 0.054 0.000 2.333 4 V HA 0.365 4.485 4.120 -0.000 0.000 0.274 4 V C -2.137 174.015 176.094 0.097 0.000 1.028 4 V CA -1.706 60.629 62.300 0.059 0.000 0.851 4 V CB 0.515 32.367 31.823 0.048 0.000 1.000 4 V HN 0.823 nan 8.190 nan 0.000 0.456 5 P HA 0.043 nan 4.420 nan 0.000 0.269 5 P C 0.476 177.840 177.300 0.107 0.000 1.209 5 P CA -0.148 63.036 63.100 0.141 0.000 0.776 5 P CB 0.295 32.052 31.700 0.095 0.000 0.876 6 Y N 0.833 121.200 120.300 0.113 0.000 2.333 6 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 6 Y C 2.070 178.023 175.900 0.089 0.000 1.144 6 Y CA 1.519 59.667 58.100 0.080 0.000 1.228 6 Y CB -1.545 36.949 38.460 0.056 0.000 0.985 6 Y HN 0.367 nan 8.280 nan 0.000 0.542 7 G N 1.008 109.508 108.800 -0.500 0.000 2.448 7 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 7 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 7 G C 1.377 176.285 174.900 0.013 0.000 1.127 7 G CA 1.295 46.209 45.100 -0.310 0.000 0.766 7 G HN 0.431 nan 8.290 nan 0.000 0.552 8 I N 1.848 122.452 120.570 0.056 0.000 2.113 8 I HA -0.044 4.126 4.170 -0.000 0.000 0.238 8 I C -0.036 176.121 176.117 0.067 0.000 1.070 8 I CA 1.082 62.424 61.300 0.071 0.000 1.332 8 I CB -0.880 37.148 38.000 0.047 0.000 1.044 8 I HN 0.104 nan 8.210 nan 0.000 0.402 9 P HA -0.110 nan 4.420 nan 0.000 0.219 9 P C 2.049 179.393 177.300 0.072 0.000 1.150 9 P CA 0.990 64.133 63.100 0.070 0.000 0.814 9 P CB 0.016 31.762 31.700 0.077 0.000 0.787 10 L N 0.868 122.143 121.223 0.087 0.000 2.046 10 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 10 L C 2.101 178.999 176.870 0.045 0.000 1.077 10 L CA 1.682 56.572 54.840 0.083 0.000 0.747 10 L CB -1.321 40.818 42.059 0.134 0.000 0.896 10 L HN -0.066 nan 8.230 nan 0.000 0.432 11 I N -4.076 116.515 120.570 0.034 0.000 3.684 11 I HA 0.056 4.226 4.170 -0.000 0.000 0.304 11 I C 0.673 176.819 176.117 0.049 0.000 1.278 11 I CA 0.184 61.505 61.300 0.036 0.000 1.272 11 I CB -0.344 37.681 38.000 0.042 0.000 1.029 11 I HN 0.206 nan 8.210 nan 0.000 0.458 12 K N 0.230 120.661 120.400 0.053 0.000 3.339 12 K HA -0.206 4.114 4.320 -0.000 0.000 0.299 12 K C 1.201 177.837 176.600 0.061 0.000 1.270 12 K CA 0.503 56.822 56.287 0.054 0.000 0.875 12 K CB -1.954 30.576 32.500 0.049 0.000 1.298 12 K HN 0.617 nan 8.250 nan 0.000 0.485 13 A N 1.588 124.447 122.820 0.065 0.000 2.015 13 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 13 A C 1.896 179.518 177.584 0.062 0.000 1.163 13 A CA 1.932 54.009 52.037 0.068 0.000 0.646 13 A CB -0.250 18.792 19.000 0.069 0.000 0.806 13 A HN 0.563 nan 8.150 nan 0.000 0.448 14 D N 0.234 120.667 120.400 0.055 0.000 2.178 14 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 14 D C 1.448 177.777 176.300 0.048 0.000 0.980 14 D CA 1.248 55.276 54.000 0.047 0.000 0.842 14 D CB -0.388 40.437 40.800 0.042 0.000 0.948 14 D HN 0.237 nan 8.370 nan 0.000 0.472 15 K N 0.548 120.980 120.400 0.054 0.000 2.057 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 15 K C 2.406 179.053 176.600 0.077 0.000 1.050 15 K CA 0.482 56.804 56.287 0.058 0.000 0.935 15 K CB -0.661 31.874 32.500 0.058 0.000 0.715 15 K HN 0.210 nan 8.250 nan 0.000 0.439 16 V N 1.808 121.779 119.914 0.094 0.000 2.379 16 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 16 V C 2.413 178.591 176.094 0.141 0.000 1.044 16 V CA 1.480 63.866 62.300 0.143 0.000 1.036 16 V CB -0.489 31.418 31.823 0.139 0.000 0.664 16 V HN 0.343 nan 8.190 nan 0.000 0.453 17 Q N 0.018 119.871 119.800 0.088 0.000 2.135 17 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 17 Q C 2.355 178.360 176.000 0.008 0.000 0.981 17 Q CA 1.737 57.570 55.803 0.049 0.000 0.856 17 Q CB -0.386 28.373 28.738 0.035 0.000 0.902 17 Q HN 0.676 nan 8.270 nan 0.000 0.425 18 A N 0.768 123.599 122.820 0.019 0.000 2.067 18 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 18 A C 1.790 179.358 177.584 -0.026 0.000 1.158 18 A CA 0.992 53.028 52.037 -0.003 0.000 0.661 18 A CB -0.204 18.804 19.000 0.013 0.000 0.801 18 A HN 0.341 nan 8.150 nan 0.000 0.452 19 Q N -1.678 118.121 119.800 -0.002 0.000 2.369 19 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 19 Q C 1.210 177.018 176.000 -0.320 0.000 0.963 19 Q CA 0.594 56.377 55.803 -0.033 0.000 0.894 19 Q CB 0.018 28.871 28.738 0.191 0.000 0.965 19 Q HN 0.868 nan 8.270 nan 0.000 0.475 20 G N -0.111 108.488 108.800 -0.336 0.000 2.168 20 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.197 20 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.197 20 G C -0.411 174.105 174.900 -0.640 0.000 0.997 20 G CA -0.614 44.183 45.100 -0.505 0.000 0.658 20 G HN 0.192 nan 8.290 nan 0.000 0.513 21 F N 1.081 121.026 119.950 -0.007 0.000 2.388 21 F HA 0.621 5.148 4.527 -0.000 0.000 0.358 21 F C 1.052 176.855 175.800 0.004 0.000 1.122 21 F CA -0.830 57.166 58.000 -0.008 0.000 1.056 21 F CB 1.828 40.817 39.000 -0.019 0.000 1.155 21 F HN -0.063 nan 8.300 nan 0.000 0.461 22 K N 1.415 121.900 120.400 0.142 0.000 2.501 22 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 22 K C 0.974 177.623 176.600 0.082 0.000 1.067 22 K CA 0.171 56.510 56.287 0.085 0.000 1.060 22 K CB 1.332 33.854 32.500 0.037 0.000 0.873 22 K HN 0.887 nan 8.250 nan 0.000 0.540 23 G N 1.540 110.404 108.800 0.107 0.000 2.157 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 23 G C 0.274 175.222 174.900 0.080 0.000 0.982 23 G CA -0.078 45.075 45.100 0.087 0.000 0.650 23 G HN 0.439 nan 8.290 nan 0.000 0.527 24 A N -0.065 122.803 122.820 0.080 0.000 2.540 24 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 24 A C 1.266 178.893 177.584 0.072 0.000 1.061 24 A CA 1.627 53.704 52.037 0.067 0.000 0.758 24 A CB -0.185 18.849 19.000 0.056 0.000 0.991 24 A HN 1.827 nan 8.150 nan 0.000 0.502 25 N N -0.559 118.182 118.700 0.068 0.000 2.782 25 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 25 N C -0.643 174.912 175.510 0.075 0.000 1.101 25 N CA 1.231 54.322 53.050 0.069 0.000 0.764 25 N CB -1.353 37.168 38.487 0.058 0.000 1.122 25 N HN 0.547 nan 8.380 nan 0.000 0.561 26 V N 0.801 120.766 119.914 0.085 0.000 2.417 26 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 26 V C 0.409 176.578 176.094 0.124 0.000 1.024 26 V CA -0.671 61.682 62.300 0.088 0.000 0.861 26 V CB 1.848 33.719 31.823 0.080 0.000 0.985 26 V HN 0.037 nan 8.190 nan 0.000 0.436 27 K N 3.763 124.240 120.400 0.130 0.000 2.253 27 K HA 0.639 4.959 4.320 -0.000 0.000 0.277 27 K C -1.097 175.606 176.600 0.172 0.000 1.053 27 K CA -0.435 55.974 56.287 0.204 0.000 0.892 27 K CB 1.788 34.345 32.500 0.096 0.000 1.102 27 K HN 0.453 nan 8.250 nan 0.000 0.469 28 V N 2.358 122.423 119.914 0.251 0.000 2.409 28 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 28 V C -0.349 175.908 176.094 0.273 0.000 1.020 28 V CA -0.993 61.425 62.300 0.197 0.000 0.848 28 V CB 1.535 33.443 31.823 0.140 0.000 0.990 28 V HN 0.861 nan 8.190 nan 0.000 0.430 29 A N 4.662 127.617 122.820 0.225 0.000 2.276 29 A HA 0.757 5.077 4.320 -0.000 0.000 0.316 29 A C -0.503 177.189 177.584 0.180 0.000 1.229 29 A CA -0.468 51.722 52.037 0.255 0.000 0.851 29 A CB 1.115 20.278 19.000 0.272 0.000 1.165 29 A HN 0.682 nan 8.150 nan 0.000 0.513 30 V N 4.446 124.456 119.914 0.162 0.000 2.334 30 V HA 0.180 4.300 4.120 -0.000 0.000 0.267 30 V C -0.558 175.608 176.094 0.120 0.000 1.040 30 V CA -0.186 62.184 62.300 0.117 0.000 0.866 30 V CB 0.542 32.413 31.823 0.079 0.000 1.019 30 V HN 0.695 nan 8.190 nan 0.000 0.468 31 L N 5.956 127.255 121.223 0.126 0.000 2.268 31 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 31 L C 0.242 177.186 176.870 0.124 0.000 1.064 31 L CA 0.950 55.866 54.840 0.127 0.000 0.824 31 L CB 0.212 42.352 42.059 0.134 0.000 1.202 31 L HN 0.690 nan 8.230 nan 0.000 0.433 32 D N -0.207 120.261 120.400 0.114 0.000 3.734 32 D HA 0.086 4.726 4.640 -0.000 0.000 0.350 32 D C 0.402 176.757 176.300 0.091 0.000 1.511 32 D CA 0.351 54.428 54.000 0.129 0.000 0.956 32 D CB 1.344 42.242 40.800 0.163 0.000 1.470 32 D HN 0.298 nan 8.370 nan 0.000 0.598 33 T N -0.587 114.025 114.554 0.097 0.000 3.317 33 T HA 0.502 4.852 4.350 -0.000 0.000 0.250 33 T C 0.974 175.680 174.700 0.010 0.000 1.106 33 T CA 0.922 63.048 62.100 0.043 0.000 0.986 33 T CB -0.384 68.510 68.868 0.043 0.000 1.010 33 T HN 0.861 nan 8.240 nan 0.000 0.560 34 G N 0.781 109.590 108.800 0.014 0.000 2.631 34 G HA2 0.043 4.003 3.960 -0.000 0.000 0.504 34 G HA3 0.043 4.003 3.960 -0.000 0.000 0.504 34 G C -1.085 173.796 174.900 -0.032 0.000 1.306 34 G CA -0.625 44.463 45.100 -0.021 0.000 0.897 34 G HN 0.599 nan 8.290 nan 0.000 0.520 35 I N -0.046 120.482 120.570 -0.070 0.000 2.619 35 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 35 I C 0.370 176.414 176.117 -0.122 0.000 1.100 35 I CA -0.672 60.577 61.300 -0.084 0.000 1.043 35 I CB 2.226 40.187 38.000 -0.064 0.000 1.239 35 I HN 0.639 nan 8.210 nan 0.000 0.420 36 Q N 4.723 124.456 119.800 -0.112 0.000 2.409 36 Q HA 0.190 4.530 4.340 -0.000 0.000 0.240 36 Q C 0.809 176.762 176.000 -0.077 0.000 1.226 36 Q CA -0.049 55.694 55.803 -0.101 0.000 0.895 36 Q CB 0.973 29.670 28.738 -0.069 0.000 1.491 36 Q HN 0.914 nan 8.270 nan 0.000 0.509 37 A N 2.664 125.409 122.820 -0.124 0.000 2.019 37 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 37 A C 1.904 179.454 177.584 -0.057 0.000 1.164 37 A CA 1.608 53.583 52.037 -0.103 0.000 0.644 37 A CB -0.170 18.730 19.000 -0.167 0.000 0.805 37 A HN 0.768 nan 8.150 nan 0.000 0.449 38 S N -0.863 114.799 115.700 -0.062 0.000 2.607 38 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 38 S C 0.776 175.359 174.600 -0.028 0.000 0.969 38 S CA -0.183 57.988 58.200 -0.049 0.000 0.927 38 S CB -0.656 62.502 63.200 -0.069 0.000 0.772 38 S HN 0.618 nan 8.310 nan 0.000 0.533 39 H N 4.050 123.061 119.070 -0.098 0.000 2.928 39 H HA 0.110 4.666 4.556 -0.000 0.000 0.338 39 H C -1.500 173.788 175.328 -0.067 0.000 1.047 39 H CA -0.961 55.027 56.048 -0.101 0.000 1.435 39 H CB 1.222 30.905 29.762 -0.132 0.000 1.428 39 H HN 0.112 nan 8.280 nan 0.000 0.590 40 P HA -0.113 nan 4.420 nan 0.000 0.222 40 P C 0.601 178.008 177.300 0.178 0.000 1.147 40 P CA 1.036 64.165 63.100 0.048 0.000 0.790 40 P CB 0.462 32.147 31.700 -0.025 0.000 0.780 41 D N -0.891 119.758 120.400 0.416 0.000 2.388 41 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 41 D C 0.182 176.519 176.300 0.062 0.000 1.133 41 D CA 0.070 54.204 54.000 0.223 0.000 0.831 41 D CB -0.157 40.814 40.800 0.285 0.000 0.962 41 D HN 0.129 nan 8.370 nan 0.000 0.502 42 L N -0.051 121.202 121.223 0.051 0.000 2.371 42 L HA 0.467 4.807 4.340 -0.000 0.000 0.262 42 L C -0.453 176.410 176.870 -0.011 0.000 1.006 42 L CA -1.044 53.780 54.840 -0.027 0.000 0.818 42 L CB 2.044 44.052 42.059 -0.086 0.000 1.354 42 L HN -0.315 nan 8.230 nan 0.000 0.415 43 N N 1.230 119.913 118.700 -0.029 0.000 2.664 43 N HA 0.334 5.074 4.740 -0.000 0.000 0.257 43 N C -1.494 173.981 175.510 -0.058 0.000 1.108 43 N CA -0.260 52.770 53.050 -0.032 0.000 0.822 43 N CB 1.319 39.791 38.487 -0.026 0.000 1.199 43 N HN 0.237 nan 8.380 nan 0.000 0.529 44 V N 3.536 123.416 119.914 -0.056 0.000 2.368 44 V HA 0.109 4.229 4.120 -0.000 0.000 0.266 44 V C 1.492 177.543 176.094 -0.071 0.000 1.045 44 V CA -0.478 61.783 62.300 -0.065 0.000 0.899 44 V CB 0.984 32.789 31.823 -0.030 0.000 1.006 44 V HN 0.562 nan 8.190 nan 0.000 0.470 45 V N 2.226 122.012 119.914 -0.213 0.000 3.650 45 V HA 0.727 4.847 4.120 -0.000 0.000 0.271 45 V C 0.763 176.758 176.094 -0.165 0.000 1.281 45 V CA 1.027 63.205 62.300 -0.203 0.000 1.120 45 V CB -0.283 31.388 31.823 -0.253 0.000 0.856 45 V HN 0.945 nan 8.190 nan 0.000 0.443 46 G N -1.895 106.813 108.800 -0.153 0.000 2.341 46 G HA2 0.657 4.617 3.960 -0.000 0.000 0.299 46 G HA3 0.657 4.617 3.960 -0.000 0.000 0.299 46 G C -0.320 174.626 174.900 0.077 0.000 1.274 46 G CA 0.074 45.194 45.100 0.034 0.000 0.853 46 G HN 1.514 nan 8.290 nan 0.000 0.493 47 G N -1.872 106.855 108.800 -0.122 0.000 2.320 47 G HA2 0.684 4.644 3.960 -0.000 0.000 0.274 47 G HA3 0.684 4.644 3.960 -0.000 0.000 0.274 47 G C -0.652 173.649 174.900 -0.998 0.000 1.324 47 G CA 1.052 45.867 45.100 -0.475 0.000 0.957 47 G HN 2.595 nan 8.290 nan 0.000 0.481 48 A N -1.443 120.803 122.820 -0.957 0.000 2.608 48 A HA 0.974 5.294 4.320 -0.000 0.000 0.292 48 A C -0.502 176.679 177.584 -0.672 0.000 1.066 48 A CA 0.675 52.164 52.037 -0.914 0.000 0.676 48 A CB 1.241 19.405 19.000 -1.393 0.000 1.277 48 A HN 2.245 nan 8.150 nan 0.000 0.413 49 S N -0.467 114.809 115.700 -0.707 0.000 2.500 49 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 49 S C -1.146 172.907 174.600 -0.912 0.000 1.092 49 S CA -0.347 57.522 58.200 -0.552 0.000 1.030 49 S CB 0.341 63.399 63.200 -0.237 0.000 1.031 49 S HN 0.708 nan 8.310 nan 0.000 0.483 50 F N 3.146 123.063 119.950 -0.054 0.000 2.735 50 F HA 0.396 4.923 4.527 -0.000 0.000 0.304 50 F C -0.135 175.658 175.800 -0.013 0.000 1.119 50 F CA -0.327 57.658 58.000 -0.025 0.000 1.280 50 F CB 0.959 39.952 39.000 -0.012 0.000 0.994 50 F HN 0.270 nan 8.300 nan 0.000 0.520 51 V N 1.218 121.149 119.914 0.029 0.000 2.378 51 V HA 0.659 4.779 4.120 -0.000 0.000 0.288 51 V C 0.380 176.469 176.094 -0.008 0.000 1.016 51 V CA -1.422 60.892 62.300 0.022 0.000 0.840 51 V CB 1.044 32.871 31.823 0.007 0.000 0.994 51 V HN 0.230 nan 8.190 nan 0.000 0.431 52 A N 3.880 126.703 122.820 0.005 0.000 2.546 52 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 52 A C 1.538 179.113 177.584 -0.015 0.000 1.063 52 A CA 0.811 52.845 52.037 -0.004 0.000 0.757 52 A CB -0.349 18.655 19.000 0.006 0.000 0.991 52 A HN 2.216 nan 8.150 nan 0.000 0.503 53 G N 1.511 110.298 108.800 -0.022 0.000 2.179 53 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 53 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 53 G C -0.040 174.841 174.900 -0.032 0.000 0.977 53 G CA 0.649 45.734 45.100 -0.024 0.000 0.641 53 G HN 0.888 nan 8.290 nan 0.000 0.533 54 E N -0.004 120.173 120.200 -0.039 0.000 2.238 54 E HA 0.672 5.022 4.350 -0.000 0.000 0.267 54 E C 0.398 176.963 176.600 -0.058 0.000 0.887 54 E CA -0.230 56.141 56.400 -0.049 0.000 0.769 54 E CB 1.976 31.649 29.700 -0.046 0.000 1.187 54 E HN 0.502 nan 8.360 nan 0.000 0.416 58 N N 2.292 120.473 118.700 -0.867 0.000 2.279 58 N HA 0.220 4.960 4.740 -0.000 0.000 0.226 58 N C -0.137 175.142 175.510 -0.386 0.000 1.126 58 N CA 0.801 53.368 53.050 -0.805 0.000 0.846 58 N CB 0.344 38.117 38.487 -1.190 0.000 1.050 58 N HN 0.554 nan 8.380 nan 0.000 0.502 59 T N -3.056 111.340 114.554 -0.262 0.000 2.916 59 T HA 0.496 4.845 4.350 -0.000 0.000 0.292 59 T C -1.477 173.143 174.700 -0.133 0.000 1.064 59 T CA -0.765 61.232 62.100 -0.172 0.000 1.011 59 T CB 2.480 71.263 68.868 -0.141 0.000 1.152 59 T HN -0.055 nan 8.240 nan 0.000 0.510 60 D N -0.249 120.079 120.400 -0.119 0.000 2.323 60 D HA 0.391 5.030 4.640 -0.000 0.000 0.242 60 D C 0.920 177.150 176.300 -0.116 0.000 1.347 60 D CA -0.458 53.478 54.000 -0.107 0.000 0.988 60 D CB 0.811 41.542 40.800 -0.115 0.000 1.314 60 D HN 0.797 nan 8.370 nan 0.000 0.564 61 G N 2.752 111.498 108.800 -0.090 0.000 2.920 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.208 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.208 61 G C 1.068 175.918 174.900 -0.083 0.000 1.159 61 G CA -0.060 44.990 45.100 -0.085 0.000 0.784 61 G HN 0.471 nan 8.290 nan 0.000 0.535 62 N N 0.075 118.725 118.700 -0.084 0.000 2.511 62 N HA 0.116 4.856 4.740 -0.000 0.000 0.190 62 N C 1.816 177.254 175.510 -0.120 0.000 1.037 62 N CA 1.597 54.612 53.050 -0.059 0.000 0.895 62 N CB 0.451 38.931 38.487 -0.013 0.000 1.149 62 N HN 0.298 nan 8.380 nan 0.000 0.437 63 G N 0.350 109.031 108.800 -0.199 0.000 2.307 63 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.210 63 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.210 63 G C 0.938 175.809 174.900 -0.049 0.000 1.005 63 G CA 0.488 45.300 45.100 -0.480 0.000 0.634 63 G HN 0.566 nan 8.290 nan 0.000 0.496 64 H N 1.449 120.529 119.070 0.017 0.000 2.321 64 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 64 H C 2.719 178.097 175.328 0.082 0.000 1.087 64 H CA 2.694 58.795 56.048 0.089 0.000 1.319 64 H CB -0.630 29.157 29.762 0.042 0.000 1.379 64 H HN 0.444 nan 8.280 nan 0.000 0.501 65 G N -0.512 108.361 108.800 0.123 0.000 2.422 65 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 65 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 65 G C 1.765 176.647 174.900 -0.029 0.000 1.146 65 G CA 1.252 46.379 45.100 0.045 0.000 0.769 65 G HN 0.433 nan 8.290 nan 0.000 0.547 66 T N -0.430 114.096 114.554 -0.046 0.000 2.821 66 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 66 T C 2.012 176.665 174.700 -0.078 0.000 1.046 66 T CA 1.134 63.178 62.100 -0.094 0.000 1.139 66 T CB -0.321 68.463 68.868 -0.140 0.000 0.871 66 T HN 0.392 nan 8.240 nan 0.000 0.454 67 H N 0.716 119.740 119.070 -0.078 0.000 2.326 67 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 67 H C 2.274 177.518 175.328 -0.139 0.000 1.081 67 H CA 1.306 57.317 56.048 -0.062 0.000 1.334 67 H CB -0.306 29.482 29.762 0.043 0.000 1.385 67 H HN 0.143 nan 8.280 nan 0.000 0.504 68 V N 1.383 121.268 119.914 -0.049 0.000 2.287 68 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 68 V C 3.044 179.071 176.094 -0.111 0.000 1.053 68 V CA 1.710 63.950 62.300 -0.100 0.000 1.027 68 V CB -1.215 30.518 31.823 -0.150 0.000 0.646 68 V HN 0.564 nan 8.190 nan 0.000 0.447 69 A N 0.411 123.171 122.820 -0.100 0.000 1.933 69 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 69 A C 2.402 179.901 177.584 -0.141 0.000 1.175 69 A CA 1.946 53.927 52.037 -0.094 0.000 0.628 69 A CB -1.173 17.779 19.000 -0.081 0.000 0.814 69 A HN 0.553 nan 8.150 nan 0.000 0.444 70 G N -1.419 107.257 108.800 -0.205 0.000 2.422 70 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 70 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 70 G C 1.506 176.264 174.900 -0.237 0.000 1.140 70 G CA 1.554 46.511 45.100 -0.239 0.000 0.775 70 G HN 0.435 nan 8.290 nan 0.000 0.545 71 T N 0.761 115.149 114.554 -0.277 0.000 2.821 71 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 71 T C 2.593 177.134 174.700 -0.264 0.000 1.046 71 T CA 1.137 63.036 62.100 -0.334 0.000 1.139 71 T CB -0.116 68.499 68.868 -0.422 0.000 0.871 71 T HN 0.089 nan 8.240 nan 0.000 0.454 72 V N 0.901 120.711 119.914 -0.174 0.000 2.307 72 V HA 0.057 4.177 4.120 -0.000 0.000 0.245 72 V C 2.086 178.137 176.094 -0.072 0.000 1.045 72 V CA 1.697 63.938 62.300 -0.098 0.000 1.024 72 V CB -0.549 31.248 31.823 -0.043 0.000 0.651 72 V HN 0.540 nan 8.190 nan 0.000 0.449 73 A N -1.295 121.477 122.820 -0.080 0.000 2.596 73 A HA 0.704 5.024 4.320 -0.000 0.000 0.276 73 A C 0.722 178.270 177.584 -0.061 0.000 0.962 73 A CA 0.377 52.382 52.037 -0.052 0.000 1.010 73 A CB -0.151 18.830 19.000 -0.032 0.000 1.220 73 A HN 0.482 nan 8.150 nan 0.000 0.549 74 A N 0.627 123.396 122.820 -0.085 0.000 2.540 74 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 74 A C 0.394 177.960 177.584 -0.031 0.000 1.061 74 A CA 0.186 52.181 52.037 -0.070 0.000 0.758 74 A CB -0.236 18.716 19.000 -0.081 0.000 0.991 74 A HN 0.593 nan 8.150 nan 0.000 0.502 75 L N 1.596 122.813 121.223 -0.009 0.000 2.461 75 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 75 L C 0.453 177.326 176.870 0.006 0.000 1.197 75 L CA -0.226 54.616 54.840 0.003 0.000 0.836 75 L CB 0.316 42.385 42.059 0.015 0.000 1.105 75 L HN 0.700 nan 8.230 nan 0.000 0.477 76 D N 2.902 123.304 120.400 0.003 0.000 2.393 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.232 76 D C -0.484 175.820 176.300 0.006 0.000 1.192 76 D CA -0.092 53.910 54.000 0.003 0.000 0.882 76 D CB 0.205 41.005 40.800 0.001 0.000 1.038 76 D HN 0.640 nan 8.370 nan 0.000 0.499 77 N N 0.051 118.756 118.700 0.008 0.000 3.635 77 N HA 0.135 4.875 4.740 -0.000 0.000 0.347 77 N C 0.154 175.670 175.510 0.009 0.000 1.596 77 N CA -0.298 52.758 53.050 0.011 0.000 0.778 77 N CB -0.174 38.324 38.487 0.018 0.000 2.436 77 N HN -0.003 nan 8.380 nan 0.000 0.569 78 T N -3.832 110.729 114.554 0.012 0.000 3.163 78 T HA 0.316 4.666 4.350 -0.000 0.000 0.252 78 T C 0.114 174.819 174.700 0.009 0.000 1.056 78 T CA 0.303 62.408 62.100 0.008 0.000 0.947 78 T CB -0.581 68.293 68.868 0.009 0.000 1.016 78 T HN 0.643 nan 8.240 nan 0.000 0.554 79 T N -0.683 113.880 114.554 0.015 0.000 2.865 79 T HA 0.597 4.947 4.350 -0.000 0.000 0.294 79 T C 0.796 175.491 174.700 -0.008 0.000 1.119 79 T CA 0.650 62.760 62.100 0.016 0.000 1.007 79 T CB 1.122 70.025 68.868 0.058 0.000 1.225 79 T HN 0.667 nan 8.240 nan 0.000 0.515 80 G N 1.187 109.922 108.800 -0.108 0.000 2.591 80 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.298 80 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.298 80 G C 0.382 175.102 174.900 -0.301 0.000 1.195 80 G CA 1.167 46.035 45.100 -0.386 0.000 0.989 80 G HN 1.767 nan 8.290 nan 0.000 0.551 81 V N -2.772 117.054 119.914 -0.146 0.000 3.344 81 V HA 0.948 5.068 4.120 -0.000 0.000 0.301 81 V C -0.223 175.849 176.094 -0.036 0.000 1.286 81 V CA -0.073 62.172 62.300 -0.091 0.000 1.028 81 V CB 1.530 33.272 31.823 -0.136 0.000 1.223 81 V HN 1.964 nan 8.190 nan 0.000 0.478 82 L N 0.704 121.905 121.223 -0.036 0.000 2.505 82 L HA 0.894 5.234 4.340 -0.000 0.000 0.266 82 L C 0.078 176.920 176.870 -0.047 0.000 0.954 82 L CA 0.435 55.259 54.840 -0.027 0.000 0.852 82 L CB 1.253 43.308 42.059 -0.007 0.000 1.282 82 L HN 1.143 nan 8.230 nan 0.000 0.403 83 G N 2.663 111.431 108.800 -0.053 0.000 2.562 83 G HA2 0.427 4.387 3.960 -0.000 0.000 0.275 83 G HA3 0.427 4.387 3.960 -0.000 0.000 0.275 83 G C 0.723 175.595 174.900 -0.047 0.000 1.196 83 G CA -0.147 44.908 45.100 -0.075 0.000 0.908 83 G HN 0.569 nan 8.290 nan 0.000 0.524 84 V N 0.715 120.592 119.914 -0.061 0.000 2.407 84 V HA 0.042 4.162 4.120 -0.000 0.000 0.248 84 V C 1.898 178.000 176.094 0.013 0.000 1.055 84 V CA 2.243 64.536 62.300 -0.012 0.000 1.049 84 V CB -0.430 31.386 31.823 -0.012 0.000 0.662 84 V HN 0.866 nan 8.190 nan 0.000 0.455 85 A N -0.018 122.806 122.820 0.006 0.000 3.159 85 A HA 0.552 4.872 4.320 -0.000 0.000 0.330 85 A C -1.687 175.907 177.584 0.017 0.000 1.032 85 A CA -0.862 51.191 52.037 0.027 0.000 0.841 85 A CB 0.476 19.500 19.000 0.040 0.000 1.093 85 A HN 0.288 nan 8.150 nan 0.000 0.478 86 P HA -0.027 nan 4.420 nan 0.000 0.234 86 P C 0.865 178.170 177.300 0.008 0.000 1.167 86 P CA 1.053 64.155 63.100 0.002 0.000 0.763 86 P CB 0.398 32.098 31.700 -0.000 0.000 0.835 87 S N -0.548 115.164 115.700 0.021 0.000 2.540 87 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 87 S C 0.975 175.596 174.600 0.034 0.000 0.977 87 S CA -0.405 57.810 58.200 0.024 0.000 0.918 87 S CB -0.386 62.830 63.200 0.028 0.000 0.806 87 S HN 0.056 nan 8.310 nan 0.000 0.496 88 V N 0.682 120.620 119.914 0.039 0.000 3.139 88 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 88 V C 0.229 176.354 176.094 0.051 0.000 1.095 88 V CA -0.543 61.792 62.300 0.058 0.000 1.160 88 V CB 0.575 32.439 31.823 0.068 0.000 1.003 88 V HN 0.146 nan 8.190 nan 0.000 0.489 89 S N 4.372 120.125 115.700 0.088 0.000 2.405 89 S HA 0.469 4.939 4.470 -0.000 0.000 0.291 89 S C -0.381 174.267 174.600 0.081 0.000 1.137 89 S CA -0.249 57.993 58.200 0.070 0.000 1.061 89 S CB 0.263 63.576 63.200 0.189 0.000 1.001 89 S HN 0.767 nan 8.310 nan 0.000 0.507 90 L N 5.523 126.693 121.223 -0.088 0.000 2.275 90 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 90 L C -1.538 175.208 176.870 -0.206 0.000 1.046 90 L CA -0.282 54.538 54.840 -0.033 0.000 0.805 90 L CB 0.210 42.249 42.059 -0.033 0.000 1.193 90 L HN 0.501 nan 8.230 nan 0.000 0.426 91 Y N 3.841 124.211 120.300 0.116 0.000 2.364 91 Y HA 0.712 5.262 4.550 -0.000 0.000 0.340 91 Y C 0.270 176.235 175.900 0.108 0.000 0.975 91 Y CA -0.803 57.383 58.100 0.144 0.000 1.089 91 Y CB 1.900 40.499 38.460 0.232 0.000 1.192 91 Y HN 0.715 nan 8.280 nan 0.000 0.454 92 A N 3.094 126.046 122.820 0.220 0.000 2.252 92 A HA 0.674 4.994 4.320 -0.000 0.000 0.309 92 A C -1.080 176.549 177.584 0.075 0.000 1.285 92 A CA -0.571 51.557 52.037 0.153 0.000 0.900 92 A CB 0.069 19.155 19.000 0.144 0.000 1.157 92 A HN 0.543 nan 8.150 nan 0.000 0.536 93 V N 4.067 124.007 119.914 0.043 0.000 2.304 93 V HA 0.238 4.358 4.120 -0.000 0.000 0.278 93 V C 0.281 176.405 176.094 0.049 0.000 1.018 93 V CA -0.602 61.681 62.300 -0.028 0.000 0.814 93 V CB 1.023 32.872 31.823 0.042 0.000 1.021 93 V HN 0.896 nan 8.190 nan 0.000 0.440 94 K N 3.722 124.128 120.400 0.010 0.000 2.292 94 K HA 0.336 4.656 4.320 -0.000 0.000 0.290 94 K C 0.627 177.287 176.600 0.101 0.000 1.083 94 K CA -0.114 56.193 56.287 0.035 0.000 0.918 94 K CB 1.027 33.518 32.500 -0.015 0.000 1.089 94 K HN 0.630 nan 8.250 nan 0.000 0.473 95 V N 2.552 122.534 119.914 0.114 0.000 3.502 95 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 95 V C -0.114 176.025 176.094 0.074 0.000 1.461 95 V CA -0.348 62.031 62.300 0.132 0.000 1.029 95 V CB -0.187 31.717 31.823 0.136 0.000 0.843 95 V HN 0.480 nan 8.190 nan 0.000 0.438 96 L N 2.417 123.668 121.223 0.047 0.000 2.354 96 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 96 L C -0.183 176.688 176.870 0.002 0.000 1.005 96 L CA -0.766 54.082 54.840 0.012 0.000 0.819 96 L CB 2.086 44.142 42.059 -0.004 0.000 1.311 96 L HN 0.370 nan 8.230 nan 0.000 0.423 97 N N -0.549 118.143 118.700 -0.014 0.000 2.366 97 N HA 0.065 4.805 4.740 -0.000 0.000 0.277 97 N C 0.861 176.355 175.510 -0.027 0.000 1.275 97 N CA -0.138 52.900 53.050 -0.019 0.000 0.964 97 N CB 0.321 38.795 38.487 -0.021 0.000 1.167 97 N HN 0.594 nan 8.380 nan 0.000 0.568 98 S N -1.716 113.965 115.700 -0.030 0.000 2.442 98 S HA -0.192 4.278 4.470 -0.000 0.000 0.236 98 S C 1.515 176.096 174.600 -0.033 0.000 1.007 98 S CA 0.982 59.161 58.200 -0.034 0.000 0.965 98 S CB -1.084 62.093 63.200 -0.038 0.000 0.773 98 S HN 0.740 nan 8.310 nan 0.000 0.504 99 S N 0.494 116.174 115.700 -0.033 0.000 2.562 99 S HA 0.398 4.868 4.470 -0.000 0.000 0.221 99 S C 1.555 176.125 174.600 -0.049 0.000 0.975 99 S CA 0.480 58.659 58.200 -0.035 0.000 0.918 99 S CB -0.727 62.453 63.200 -0.034 0.000 0.772 99 S HN 1.566 nan 8.310 nan 0.000 0.531 100 G N 0.859 109.625 108.800 -0.057 0.000 2.132 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 100 G C 0.043 174.884 174.900 -0.098 0.000 0.989 100 G CA 0.238 45.282 45.100 -0.094 0.000 0.676 100 G HN 1.503 nan 8.290 nan 0.000 0.522 101 S N -1.212 114.445 115.700 -0.071 0.000 2.638 101 S HA 1.005 5.475 4.470 -0.000 0.000 0.302 101 S C 0.065 174.628 174.600 -0.061 0.000 1.096 101 S CA 0.219 58.375 58.200 -0.073 0.000 0.953 101 S CB 3.009 66.168 63.200 -0.068 0.000 1.107 101 S HN 1.962 nan 8.310 nan 0.000 0.503 102 G N 0.297 109.050 108.800 -0.079 0.000 2.559 102 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 102 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 102 G C -0.913 173.914 174.900 -0.120 0.000 1.424 102 G CA -0.280 44.780 45.100 -0.066 0.000 0.786 102 G HN 1.393 nan 8.290 nan 0.000 0.485 103 S N -0.806 114.846 115.700 -0.080 0.000 2.616 103 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 103 S C 0.660 175.228 174.600 -0.053 0.000 1.234 103 S CA -0.527 57.613 58.200 -0.101 0.000 1.028 103 S CB 1.250 64.437 63.200 -0.022 0.000 0.988 103 S HN 0.467 nan 8.310 nan 0.000 0.522 104 Y N 1.791 122.101 120.300 0.017 0.000 2.224 104 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 104 Y C 3.102 179.006 175.900 0.006 0.000 1.146 104 Y CA 1.327 59.438 58.100 0.018 0.000 1.182 104 Y CB -1.127 37.341 38.460 0.014 0.000 0.983 104 Y HN 0.891 nan 8.280 nan 0.000 0.524 105 S N -1.092 114.698 115.700 0.149 0.000 2.382 105 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 105 S C 2.451 177.072 174.600 0.035 0.000 1.027 105 S CA 1.011 59.255 58.200 0.073 0.000 0.991 105 S CB -1.234 61.998 63.200 0.054 0.000 0.823 105 S HN 0.426 nan 8.310 nan 0.000 0.469 106 G N 1.972 110.805 108.800 0.055 0.000 2.418 106 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 106 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 106 G C 1.394 176.314 174.900 0.033 0.000 1.158 106 G CA 0.940 46.080 45.100 0.067 0.000 0.771 106 G HN 0.561 nan 8.290 nan 0.000 0.545 107 I N 0.285 120.895 120.570 0.067 0.000 2.202 107 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 107 I C 2.783 178.914 176.117 0.023 0.000 1.091 107 I CA 0.442 61.789 61.300 0.078 0.000 1.368 107 I CB -0.284 37.806 38.000 0.149 0.000 1.058 107 I HN 0.017 nan 8.210 nan 0.000 0.410 108 V N 0.210 120.133 119.914 0.015 0.000 2.287 108 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 108 V C 2.544 178.559 176.094 -0.133 0.000 1.053 108 V CA 2.283 64.562 62.300 -0.035 0.000 1.027 108 V CB -0.652 31.156 31.823 -0.025 0.000 0.646 108 V HN 0.389 nan 8.190 nan 0.000 0.447 109 S N 0.395 115.944 115.700 -0.252 0.000 2.383 109 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 109 S C 2.037 176.170 174.600 -0.779 0.000 1.030 109 S CA 1.380 59.233 58.200 -0.579 0.000 1.002 109 S CB -0.652 62.039 63.200 -0.848 0.000 0.829 109 S HN 0.717 nan 8.310 nan 0.000 0.467 110 G N 1.432 109.925 108.800 -0.512 0.000 2.402 110 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 110 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 110 G C 1.332 176.281 174.900 0.083 0.000 1.162 110 G CA 0.521 45.558 45.100 -0.104 0.000 0.777 110 G HN 0.490 nan 8.290 nan 0.000 0.539 111 I N 0.531 121.118 120.570 0.029 0.000 2.226 111 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 111 I C 2.740 178.886 176.117 0.049 0.000 1.100 111 I CA 1.184 62.521 61.300 0.062 0.000 1.374 111 I CB -0.218 37.803 38.000 0.035 0.000 1.057 111 I HN 0.232 nan 8.210 nan 0.000 0.413 112 E N -0.135 120.063 120.200 -0.005 0.000 2.077 112 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 112 E C 1.909 178.528 176.600 0.031 0.000 0.989 112 E CA 1.563 57.954 56.400 -0.015 0.000 0.800 112 E CB -0.254 29.413 29.700 -0.055 0.000 0.746 112 E HN 0.542 nan 8.360 nan 0.000 0.452 113 W N 1.515 122.763 121.300 -0.086 0.000 2.335 113 W HA -0.246 4.414 4.660 -0.000 0.000 0.311 113 W C 2.380 178.900 176.519 0.002 0.000 1.213 113 W CA 2.210 59.565 57.345 0.018 0.000 1.274 113 W CB -0.227 29.348 29.460 0.192 0.000 1.148 113 W HN 0.037 nan 8.180 nan 0.000 0.498 114 A N -0.440 122.582 122.820 0.337 0.000 1.902 114 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 114 A C 1.876 179.399 177.584 -0.101 0.000 1.181 114 A CA 2.391 54.522 52.037 0.156 0.000 0.623 114 A CB -1.332 17.813 19.000 0.242 0.000 0.818 114 A HN 0.328 nan 8.150 nan 0.000 0.443 115 T N -0.394 114.122 114.554 -0.063 0.000 2.737 115 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 115 T C 2.014 176.614 174.700 -0.167 0.000 1.038 115 T CA 1.899 63.945 62.100 -0.091 0.000 1.144 115 T CB -0.597 68.242 68.868 -0.050 0.000 0.866 115 T HN 0.512 nan 8.240 nan 0.000 0.434 116 T N 2.369 116.797 114.554 -0.210 0.000 2.833 116 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 116 T C 1.625 176.113 174.700 -0.353 0.000 1.054 116 T CA 0.844 62.795 62.100 -0.249 0.000 1.135 116 T CB -0.232 68.491 68.868 -0.243 0.000 0.869 116 T HN 0.372 nan 8.240 nan 0.000 0.466 117 N N 0.323 118.685 118.700 -0.564 0.000 2.314 117 N HA 0.155 4.895 4.740 -0.000 0.000 0.200 117 N C 1.101 176.338 175.510 -0.455 0.000 1.135 117 N CA 0.460 53.113 53.050 -0.661 0.000 0.835 117 N CB 0.615 38.310 38.487 -1.321 0.000 0.989 117 N HN 0.509 nan 8.380 nan 0.000 0.478 118 G N 1.380 109.995 108.800 -0.309 0.000 2.160 118 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 118 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 118 G C 0.269 175.060 174.900 -0.183 0.000 1.022 118 G CA -0.186 44.792 45.100 -0.203 0.000 0.741 118 G HN 0.113 nan 8.290 nan 0.000 0.508 119 M N 0.401 119.884 119.600 -0.194 0.000 2.248 119 M HA 0.199 4.679 4.480 -0.000 0.000 0.337 119 M C 1.119 177.397 176.300 -0.037 0.000 1.121 119 M CA 0.213 55.444 55.300 -0.114 0.000 1.155 119 M CB 0.230 32.800 32.600 -0.050 0.000 1.514 119 M HN 0.122 nan 8.290 nan 0.000 0.452 120 D N 0.924 121.326 120.400 0.005 0.000 2.301 120 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 120 D C 0.035 176.367 176.300 0.054 0.000 0.979 120 D CA 0.876 54.893 54.000 0.029 0.000 0.874 120 D CB 0.726 41.550 40.800 0.040 0.000 0.968 120 D HN 0.290 nan 8.370 nan 0.000 0.510 121 V N 1.418 121.373 119.914 0.069 0.000 2.760 121 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 121 V C -0.444 175.706 176.094 0.094 0.000 1.077 121 V CA -0.758 61.592 62.300 0.083 0.000 0.910 121 V CB 2.988 34.861 31.823 0.084 0.000 1.008 121 V HN -0.121 nan 8.190 nan 0.000 0.424 122 I N 3.259 123.886 120.570 0.095 0.000 2.433 122 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 122 I C -0.438 175.737 176.117 0.097 0.000 1.001 122 I CA -0.405 60.959 61.300 0.106 0.000 1.119 122 I CB 1.951 40.014 38.000 0.104 0.000 1.289 122 I HN 0.697 nan 8.210 nan 0.000 0.438 123 N N 6.831 125.592 118.700 0.102 0.000 2.392 123 N HA 0.538 5.278 4.740 -0.000 0.000 0.283 123 N C -1.217 174.356 175.510 0.105 0.000 1.003 123 N CA -0.454 52.651 53.050 0.093 0.000 0.892 123 N CB 1.159 39.694 38.487 0.080 0.000 1.193 123 N HN 0.486 nan 8.380 nan 0.000 0.487 124 M N 2.428 122.091 119.600 0.105 0.000 2.016 124 M HA 0.216 4.696 4.480 -0.000 0.000 0.315 124 M C -0.503 175.871 176.300 0.123 0.000 0.930 124 M CA -0.410 54.960 55.300 0.117 0.000 0.899 124 M CB 1.302 33.973 32.600 0.118 0.000 1.401 124 M HN 0.423 nan 8.290 nan 0.000 0.386 125 S N 4.369 120.162 115.700 0.155 0.000 3.983 125 S HA 0.422 4.892 4.470 -0.000 0.000 0.194 125 S C -0.475 174.240 174.600 0.192 0.000 1.464 125 S CA -0.435 57.884 58.200 0.198 0.000 1.021 125 S CB -0.957 62.395 63.200 0.253 0.000 1.424 125 S HN 0.560 nan 8.310 nan 0.000 0.473 126 L N -2.295 118.997 121.223 0.114 0.000 2.775 126 L HA 1.045 5.385 4.340 -0.000 0.000 0.263 126 L C -0.516 176.398 176.870 0.074 0.000 1.017 126 L CA -0.749 54.130 54.840 0.064 0.000 0.891 126 L CB 1.006 43.100 42.059 0.059 0.000 1.482 126 L HN 0.121 nan 8.230 nan 0.000 0.410 127 G N -1.488 107.348 108.800 0.059 0.000 2.623 127 G HA2 0.790 4.750 3.960 -0.000 0.000 0.290 127 G HA3 0.790 4.750 3.960 -0.000 0.000 0.290 127 G C -1.432 173.528 174.900 0.100 0.000 1.437 127 G CA -0.236 44.918 45.100 0.091 0.000 0.798 127 G HN 1.149 nan 8.290 nan 0.000 0.488 128 G N -1.698 107.212 108.800 0.183 0.000 2.690 128 G HA2 0.698 4.658 3.960 -0.000 0.000 0.291 128 G HA3 0.698 4.658 3.960 -0.000 0.000 0.291 128 G C 0.646 175.696 174.900 0.250 0.000 1.403 128 G CA 0.463 45.689 45.100 0.211 0.000 0.864 128 G HN 1.475 nan 8.290 nan 0.000 0.480 129 A N -0.115 122.826 122.820 0.203 0.000 1.969 129 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 129 A C 2.338 180.077 177.584 0.259 0.000 1.169 129 A CA 2.745 54.893 52.037 0.185 0.000 0.635 129 A CB -0.331 18.736 19.000 0.112 0.000 0.810 129 A HN 1.443 nan 8.150 nan 0.000 0.445 130 S N -2.721 113.101 115.700 0.204 0.000 2.539 130 S HA 0.467 4.937 4.470 -0.000 0.000 0.226 130 S C 1.250 175.515 174.600 -0.557 0.000 1.054 130 S CA 1.093 59.264 58.200 -0.049 0.000 0.910 130 S CB -0.467 62.733 63.200 -0.000 0.000 0.818 130 S HN 2.004 nan 8.310 nan 0.000 0.490 131 G N 1.319 109.847 108.800 -0.453 0.000 2.698 131 G HA2 0.047 4.007 3.960 -0.000 0.000 0.233 131 G HA3 0.047 4.007 3.960 -0.000 0.000 0.233 131 G C -0.288 174.063 174.900 -0.915 0.000 1.352 131 G CA -0.054 44.564 45.100 -0.803 0.000 0.879 131 G HN 1.878 nan 8.290 nan 0.000 0.567 132 S N -3.272 112.058 115.700 -0.616 0.000 2.570 132 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 132 S C 0.846 175.312 174.600 -0.223 0.000 1.149 132 S CA 0.689 58.649 58.200 -0.400 0.000 0.837 132 S CB 1.457 64.416 63.200 -0.401 0.000 1.124 132 S HN 1.484 nan 8.310 nan 0.000 0.465 133 T N 1.815 116.273 114.554 -0.159 0.000 2.720 133 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 133 T C 2.136 176.747 174.700 -0.148 0.000 1.037 133 T CA 2.065 64.086 62.100 -0.132 0.000 1.144 133 T CB -0.870 67.945 68.868 -0.090 0.000 0.864 133 T HN 0.952 nan 8.240 nan 0.000 0.444 134 A N 0.986 123.733 122.820 -0.123 0.000 1.969 134 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 134 A C 2.290 179.796 177.584 -0.130 0.000 1.169 134 A CA 1.403 53.378 52.037 -0.104 0.000 0.635 134 A CB -0.647 18.316 19.000 -0.062 0.000 0.810 134 A HN 0.485 nan 8.150 nan 0.000 0.445 135 M N -0.672 118.836 119.600 -0.153 0.000 2.132 135 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 135 M C 2.219 178.317 176.300 -0.336 0.000 1.065 135 M CA 2.128 57.346 55.300 -0.136 0.000 1.122 135 M CB -0.190 32.379 32.600 -0.053 0.000 1.365 135 M HN 0.480 nan 8.290 nan 0.000 0.411 136 K N 0.015 120.054 120.400 -0.602 0.000 2.032 136 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 136 K C 1.800 178.140 176.600 -0.433 0.000 1.048 136 K CA 1.979 57.703 56.287 -0.939 0.000 0.927 136 K CB -0.137 31.930 32.500 -0.721 0.000 0.712 136 K HN 0.488 nan 8.250 nan 0.000 0.441 137 Q N -0.247 119.396 119.800 -0.261 0.000 2.096 137 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 137 Q C 2.126 178.053 176.000 -0.122 0.000 0.982 137 Q CA 1.737 57.447 55.803 -0.155 0.000 0.850 137 Q CB -0.184 28.488 28.738 -0.111 0.000 0.901 137 Q HN 0.447 nan 8.270 nan 0.000 0.422 138 A N 0.583 123.330 122.820 -0.122 0.000 1.898 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 138 A C 2.342 179.894 177.584 -0.053 0.000 1.181 138 A CA 1.581 53.574 52.037 -0.073 0.000 0.620 138 A CB -0.843 18.123 19.000 -0.057 0.000 0.819 138 A HN 0.332 nan 8.150 nan 0.000 0.442 139 V N -1.869 117.995 119.914 -0.083 0.000 2.453 139 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 139 V C 1.728 177.823 176.094 0.001 0.000 1.048 139 V CA 2.295 64.577 62.300 -0.029 0.000 1.049 139 V CB -0.966 30.846 31.823 -0.018 0.000 0.672 139 V HN 0.344 nan 8.190 nan 0.000 0.457 140 D N 1.085 121.455 120.400 -0.050 0.000 2.144 140 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 140 D C 2.087 178.411 176.300 0.039 0.000 0.984 140 D CA 1.939 55.949 54.000 0.016 0.000 0.834 140 D CB -0.466 40.313 40.800 -0.034 0.000 0.955 140 D HN 0.629 nan 8.370 nan 0.000 0.465 141 N N 0.365 119.063 118.700 -0.002 0.000 2.142 141 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 141 N C 1.600 177.118 175.510 0.012 0.000 1.023 141 N CA 1.621 54.667 53.050 -0.006 0.000 0.852 141 N CB -0.107 38.364 38.487 -0.027 0.000 0.998 141 N HN 0.064 nan 8.380 nan 0.000 0.424 142 A N -0.378 122.462 122.820 0.033 0.000 1.865 142 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 142 A C 2.232 179.878 177.584 0.103 0.000 1.191 142 A CA 1.476 53.545 52.037 0.052 0.000 0.623 142 A CB -1.385 17.653 19.000 0.064 0.000 0.826 142 A HN 0.622 nan 8.150 nan 0.000 0.444 143 Y N 0.173 120.466 120.300 -0.012 0.000 2.200 143 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 143 Y C 2.649 178.542 175.900 -0.011 0.000 1.137 143 Y CA 1.207 59.304 58.100 -0.004 0.000 1.163 143 Y CB -0.189 38.273 38.460 0.003 0.000 0.988 143 Y HN 0.341 nan 8.280 nan 0.000 0.518 144 A N 0.608 123.405 122.820 -0.039 0.000 1.972 144 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 144 A C 1.984 179.496 177.584 -0.119 0.000 1.169 144 A CA 1.501 53.461 52.037 -0.129 0.000 0.635 144 A CB -0.452 18.515 19.000 -0.054 0.000 0.810 144 A HN 0.522 nan 8.150 nan 0.000 0.446 145 R N -1.382 119.075 120.500 -0.071 0.000 2.356 145 R HA 0.264 4.604 4.340 -0.000 0.000 0.234 145 R C 0.933 177.195 176.300 -0.063 0.000 0.929 145 R CA 0.488 56.550 56.100 -0.064 0.000 1.084 145 R CB 0.036 30.306 30.300 -0.049 0.000 1.105 145 R HN 0.647 nan 8.270 nan 0.000 0.515 146 G N 0.444 109.195 108.800 -0.081 0.000 2.148 146 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.203 146 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.203 146 G C -0.018 174.880 174.900 -0.005 0.000 0.993 146 G CA -0.357 44.703 45.100 -0.066 0.000 0.661 146 G HN 0.113 nan 8.290 nan 0.000 0.518 147 V N 1.129 121.068 119.914 0.042 0.000 2.439 147 V HA 0.545 4.665 4.120 -0.000 0.000 0.282 147 V C 0.962 177.162 176.094 0.176 0.000 1.039 147 V CA -0.819 61.532 62.300 0.085 0.000 0.913 147 V CB 1.847 33.715 31.823 0.074 0.000 0.983 147 V HN 0.225 nan 8.190 nan 0.000 0.460 148 V N 5.977 125.978 119.914 0.145 0.000 2.455 148 V HA 0.218 4.338 4.120 -0.000 0.000 0.273 148 V C 0.079 176.240 176.094 0.113 0.000 1.045 148 V CA -0.150 62.248 62.300 0.162 0.000 0.976 148 V CB 1.306 33.199 31.823 0.117 0.000 0.993 148 V HN 0.631 nan 8.190 nan 0.000 0.475 149 V N 6.367 126.329 119.914 0.080 0.000 2.384 149 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 149 V C -0.138 175.967 176.094 0.018 0.000 1.020 149 V CA -0.513 61.816 62.300 0.048 0.000 0.850 149 V CB 1.659 33.503 31.823 0.036 0.000 0.987 149 V HN 0.589 nan 8.190 nan 0.000 0.436 150 V N 3.476 123.417 119.914 0.045 0.000 2.604 150 V HA 0.966 5.086 4.120 -0.000 0.000 0.305 150 V C 0.139 176.266 176.094 0.055 0.000 1.043 150 V CA -0.421 61.904 62.300 0.042 0.000 0.888 150 V CB 1.755 33.610 31.823 0.054 0.000 0.995 150 V HN 1.056 nan 8.190 nan 0.000 0.429 151 A N 2.796 125.644 122.820 0.046 0.000 2.572 151 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 151 A C -0.224 177.389 177.584 0.049 0.000 1.072 151 A CA -0.298 51.773 52.037 0.057 0.000 0.691 151 A CB 1.593 20.627 19.000 0.057 0.000 1.291 151 A HN 1.559 nan 8.150 nan 0.000 0.404 152 A N 0.592 123.452 122.820 0.067 0.000 2.520 152 A HA 0.510 4.830 4.320 -0.000 0.000 0.245 152 A C 1.361 178.964 177.584 0.030 0.000 1.072 152 A CA 0.445 52.523 52.037 0.067 0.000 0.761 152 A CB -0.069 18.988 19.000 0.096 0.000 1.004 152 A HN 2.178 nan 8.150 nan 0.000 0.499 153 A N 2.374 125.203 122.820 0.016 0.000 1.969 153 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 153 A C 1.400 178.961 177.584 -0.038 0.000 1.169 153 A CA 1.627 53.644 52.037 -0.034 0.000 0.635 153 A CB -0.633 18.336 19.000 -0.051 0.000 0.810 153 A HN 2.739 nan 8.150 nan 0.000 0.445 154 G N -1.995 106.813 108.800 0.013 0.000 2.335 154 G HA2 0.184 4.144 3.960 -0.000 0.000 0.592 154 G HA3 0.184 4.144 3.960 -0.000 0.000 0.592 154 G C -1.038 173.910 174.900 0.080 0.000 1.442 154 G CA -0.312 44.800 45.100 0.020 0.000 0.976 154 G HN 0.118 nan 8.290 nan 0.000 0.652 155 N N 0.099 118.850 118.700 0.084 0.000 2.467 155 N HA 0.286 5.026 4.740 -0.000 0.000 0.278 155 N C 0.956 176.540 175.510 0.123 0.000 1.306 155 N CA 0.112 53.261 53.050 0.165 0.000 0.905 155 N CB 1.278 39.782 38.487 0.029 0.000 1.236 155 N HN 0.335 nan 8.380 nan 0.000 0.509 156 S N -0.453 115.291 115.700 0.072 0.000 2.577 156 S HA 0.314 4.784 4.470 -0.000 0.000 0.219 156 S C 1.265 175.893 174.600 0.046 0.000 0.962 156 S CA 0.094 58.321 58.200 0.045 0.000 0.921 156 S CB 0.243 63.451 63.200 0.013 0.000 0.789 156 S HN 0.662 nan 8.310 nan 0.000 0.497 157 G N 2.927 111.764 108.800 0.062 0.000 2.575 157 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 157 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 157 G C -0.432 174.486 174.900 0.030 0.000 1.264 157 G CA 0.028 45.156 45.100 0.046 0.000 0.935 157 G HN 0.683 nan 8.290 nan 0.000 0.568 158 N N -1.834 116.906 118.700 0.065 0.000 2.321 158 N HA 0.632 5.372 4.740 -0.000 0.000 0.290 158 N C -1.130 174.447 175.510 0.112 0.000 1.212 158 N CA -0.026 53.096 53.050 0.119 0.000 0.767 158 N CB 2.390 41.032 38.487 0.259 0.000 1.494 158 N HN 1.139 nan 8.380 nan 0.000 0.479 159 S N 0.294 116.072 115.700 0.130 0.000 2.382 159 S HA 0.476 4.946 4.470 -0.000 0.000 0.228 159 S C 0.384 175.044 174.600 0.099 0.000 0.996 159 S CA 0.345 58.602 58.200 0.095 0.000 1.094 159 S CB -0.272 62.967 63.200 0.064 0.000 1.209 159 S HN 1.319 nan 8.310 nan 0.000 0.420 160 G N 3.976 112.833 108.800 0.095 0.000 2.611 160 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.301 160 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.301 160 G C 0.941 175.860 174.900 0.031 0.000 1.233 160 G CA 0.919 46.051 45.100 0.053 0.000 0.993 160 G HN 1.987 nan 8.290 nan 0.000 0.553 161 S N -0.538 115.140 115.700 -0.036 0.000 2.597 161 S HA 0.407 4.877 4.470 -0.000 0.000 0.224 161 S C 0.820 175.479 174.600 0.099 0.000 0.955 161 S CA 1.120 59.238 58.200 -0.137 0.000 0.933 161 S CB 0.102 63.195 63.200 -0.178 0.000 0.788 161 S HN 0.941 nan 8.310 nan 0.000 0.488 162 T N 4.491 119.131 114.554 0.144 0.000 2.888 162 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 162 T C 0.057 174.853 174.700 0.160 0.000 1.001 162 T CA -0.184 61.992 62.100 0.126 0.000 1.147 162 T CB 0.209 69.123 68.868 0.076 0.000 0.931 162 T HN 0.392 nan 8.240 nan 0.000 0.541 163 N N 2.553 121.306 118.700 0.089 0.000 2.420 163 N HA 0.020 4.760 4.740 -0.000 0.000 0.262 163 N C 0.827 176.296 175.510 -0.068 0.000 1.144 163 N CA -0.051 52.984 53.050 -0.025 0.000 0.952 163 N CB 0.921 39.395 38.487 -0.021 0.000 1.081 163 N HN 0.736 nan 8.380 nan 0.000 0.480 164 T N 1.265 115.743 114.554 -0.127 0.000 3.174 164 T HA 0.254 4.604 4.350 -0.000 0.000 0.269 164 T C 0.884 175.509 174.700 -0.125 0.000 1.017 164 T CA -0.496 61.547 62.100 -0.094 0.000 0.899 164 T CB -0.127 68.704 68.868 -0.061 0.000 1.077 164 T HN 0.275 nan 8.240 nan 0.000 0.552 165 I N 2.759 123.220 120.570 -0.182 0.000 2.588 165 I HA 0.434 4.604 4.170 -0.000 0.000 0.283 165 I C 1.237 177.192 176.117 -0.270 0.000 1.119 165 I CA -0.169 61.000 61.300 -0.219 0.000 1.419 165 I CB 0.212 38.054 38.000 -0.263 0.000 1.394 165 I HN 0.342 nan 8.210 nan 0.000 0.562 166 G N 5.675 114.331 108.800 -0.240 0.000 2.642 166 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 166 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 166 G C -1.455 173.188 174.900 -0.429 0.000 1.345 166 G CA -0.392 44.565 45.100 -0.238 0.000 1.043 166 G HN 0.433 nan 8.290 nan 0.000 0.528 167 Y N -0.310 119.916 120.300 -0.123 0.000 2.420 167 Y HA 0.375 4.925 4.550 -0.000 0.000 0.334 167 Y C -1.238 174.647 175.900 -0.025 0.000 1.094 167 Y CA -1.947 56.024 58.100 -0.216 0.000 1.126 167 Y CB 2.741 41.010 38.460 -0.318 0.000 1.217 167 Y HN 0.296 nan 8.280 nan 0.000 0.462 168 P HA 0.001 nan 4.420 nan 0.000 0.249 168 P C 0.857 178.154 177.300 -0.005 0.000 1.229 168 P CA 0.871 64.071 63.100 0.166 0.000 0.788 168 P CB 0.169 32.061 31.700 0.321 0.000 1.072 169 A N 1.387 124.156 122.820 -0.085 0.000 1.948 169 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 169 A C 2.329 179.786 177.584 -0.211 0.000 1.177 169 A CA 1.797 53.765 52.037 -0.115 0.000 0.636 169 A CB -1.203 17.729 19.000 -0.114 0.000 0.815 169 A HN 0.158 nan 8.150 nan 0.000 0.449 170 K N -1.707 118.419 120.400 -0.457 0.000 2.365 170 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 170 K C -0.530 175.898 176.600 -0.286 0.000 1.045 170 K CA 0.044 56.016 56.287 -0.526 0.000 0.962 170 K CB -0.161 31.710 32.500 -1.049 0.000 0.759 170 K HN 0.488 nan 8.250 nan 0.000 0.469 171 Y N 1.793 122.074 120.300 -0.033 0.000 2.511 171 Y HA -0.082 4.468 4.550 0.000 0.000 0.332 171 Y C 1.134 177.010 175.900 -0.039 0.000 1.177 171 Y CA -0.230 57.888 58.100 0.029 0.000 1.422 171 Y CB 0.470 38.966 38.460 0.060 0.000 1.271 171 Y HN 0.044 nan 8.280 nan 0.000 0.550 172 D N 0.523 121.013 120.400 0.149 0.000 2.263 172 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 172 D C 1.515 177.777 176.300 -0.063 0.000 0.971 172 D CA 1.201 55.222 54.000 0.036 0.000 0.867 172 D CB 0.003 40.835 40.800 0.054 0.000 0.929 172 D HN 0.449 nan 8.370 nan 0.000 0.492 173 S N -0.337 115.322 115.700 -0.067 0.000 2.603 173 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 173 S C 0.662 175.002 174.600 -0.433 0.000 0.967 173 S CA -0.066 57.940 58.200 -0.323 0.000 0.920 173 S CB 0.635 63.793 63.200 -0.070 0.000 0.773 173 S HN -0.025 nan 8.310 nan 0.000 0.529 174 V N 2.075 121.880 119.914 -0.182 0.000 2.555 174 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 174 V C -0.227 175.803 176.094 -0.108 0.000 1.038 174 V CA -0.876 61.359 62.300 -0.109 0.000 0.887 174 V CB 1.775 33.615 31.823 0.028 0.000 0.991 174 V HN 0.213 nan 8.190 nan 0.000 0.434 175 I N 3.924 124.442 120.570 -0.087 0.000 2.363 175 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 175 I C 0.790 176.889 176.117 -0.030 0.000 1.075 175 I CA 0.065 61.332 61.300 -0.053 0.000 1.333 175 I CB 1.028 39.012 38.000 -0.026 0.000 1.415 175 I HN 0.723 nan 8.210 nan 0.000 0.502 176 A N 7.330 130.125 122.820 -0.042 0.000 2.309 176 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 176 A C -0.272 177.297 177.584 -0.025 0.000 1.206 176 A CA -0.339 51.672 52.037 -0.045 0.000 0.850 176 A CB 0.369 19.318 19.000 -0.085 0.000 1.118 176 A HN 0.498 nan 8.150 nan 0.000 0.523 177 V N 3.463 123.377 119.914 -0.001 0.000 2.357 177 V HA 0.594 4.714 4.120 -0.000 0.000 0.284 177 V C 0.982 177.090 176.094 0.024 0.000 1.018 177 V CA -0.091 62.221 62.300 0.020 0.000 0.841 177 V CB 1.228 33.079 31.823 0.048 0.000 0.991 177 V HN 1.086 nan 8.190 nan 0.000 0.437 178 G N 3.047 111.852 108.800 0.010 0.000 2.522 178 G HA2 0.694 4.654 3.960 -0.000 0.000 0.304 178 G HA3 0.694 4.654 3.960 -0.000 0.000 0.304 178 G C -0.440 174.476 174.900 0.028 0.000 1.210 178 G CA -0.250 44.852 45.100 0.004 0.000 0.960 178 G HN 1.064 nan 8.290 nan 0.000 0.497 179 A N -0.523 122.301 122.820 0.006 0.000 2.318 179 A HA 0.702 5.022 4.320 -0.000 0.000 0.324 179 A C 0.052 177.610 177.584 -0.044 0.000 1.170 179 A CA -0.449 51.599 52.037 0.018 0.000 0.810 179 A CB 1.187 20.246 19.000 0.097 0.000 1.198 179 A HN 1.753 nan 8.150 nan 0.000 0.484 180 V N 0.261 120.187 119.914 0.021 0.000 3.096 180 V HA 0.847 4.967 4.120 -0.000 0.000 0.319 180 V C -0.264 175.875 176.094 0.074 0.000 1.103 180 V CA -0.688 61.636 62.300 0.039 0.000 1.016 180 V CB 1.625 33.498 31.823 0.083 0.000 1.090 180 V HN 0.928 nan 8.190 nan 0.000 0.449 181 D N 0.419 120.854 120.400 0.058 0.000 2.564 181 D HA 0.336 4.976 4.640 -0.000 0.000 0.273 181 D C 1.253 177.567 176.300 0.024 0.000 1.192 181 D CA 0.094 54.135 54.000 0.068 0.000 1.080 181 D CB 0.762 41.561 40.800 -0.002 0.000 1.160 181 D HN 0.721 nan 8.370 nan 0.000 0.607 182 S N -1.244 114.317 115.700 -0.231 0.000 2.507 182 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 182 S C 0.795 175.297 174.600 -0.164 0.000 0.988 182 S CA 0.219 58.154 58.200 -0.441 0.000 0.944 182 S CB -0.607 62.046 63.200 -0.912 0.000 0.762 182 S HN 0.456 nan 8.310 nan 0.000 0.526 183 N N 1.185 119.824 118.700 -0.101 0.000 2.322 183 N HA 0.172 4.912 4.740 -0.000 0.000 0.194 183 N C -0.161 175.333 175.510 -0.027 0.000 1.126 183 N CA 0.551 53.567 53.050 -0.057 0.000 0.845 183 N CB 0.273 38.728 38.487 -0.052 0.000 0.976 183 N HN 0.353 nan 8.380 nan 0.000 0.475 184 S N 0.180 115.877 115.700 -0.005 0.000 3.490 184 S HA -0.180 4.290 4.470 -0.000 0.000 0.301 184 S C -0.176 174.433 174.600 0.016 0.000 1.233 184 S CA 0.387 58.590 58.200 0.004 0.000 0.914 184 S CB -1.864 61.320 63.200 -0.027 0.000 1.047 184 S HN 0.570 nan 8.310 nan 0.000 0.602 185 N N 1.009 119.730 118.700 0.034 0.000 2.498 185 N HA 0.336 5.076 4.740 -0.000 0.000 0.287 185 N C 0.044 175.610 175.510 0.093 0.000 1.097 185 N CA -0.774 52.323 53.050 0.079 0.000 0.973 185 N CB 0.577 39.075 38.487 0.018 0.000 1.153 185 N HN 0.298 nan 8.380 nan 0.000 0.472 186 R N 1.815 122.407 120.500 0.154 0.000 2.538 186 R HA 0.112 4.452 4.340 -0.000 0.000 0.282 186 R C -0.496 175.685 176.300 -0.198 0.000 1.009 186 R CA -0.335 55.709 56.100 -0.094 0.000 1.063 186 R CB 0.265 30.301 30.300 -0.440 0.000 0.945 186 R HN 0.595 nan 8.270 nan 0.000 0.414 187 A N 3.395 126.021 122.820 -0.323 0.000 2.440 187 A HA 0.101 4.421 4.320 -0.000 0.000 0.251 187 A C 1.323 178.556 177.584 -0.586 0.000 1.089 187 A CA 0.191 51.901 52.037 -0.544 0.000 0.779 187 A CB 0.561 18.956 19.000 -1.009 0.000 1.022 187 A HN 1.021 nan 8.150 nan 0.000 0.492 188 S N 1.915 117.386 115.700 -0.381 0.000 2.419 188 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 188 S C 1.284 175.791 174.600 -0.155 0.000 1.019 188 S CA 1.769 59.846 58.200 -0.205 0.000 0.982 188 S CB -0.782 62.375 63.200 -0.072 0.000 0.789 188 S HN 1.136 nan 8.310 nan 0.000 0.490 189 F N 1.905 121.848 119.950 -0.012 0.000 2.661 189 F HA 0.439 4.966 4.527 -0.000 0.000 0.298 189 F C 1.004 176.793 175.800 -0.020 0.000 1.137 189 F CA -0.446 57.548 58.000 -0.010 0.000 1.454 189 F CB -1.118 37.881 39.000 -0.001 0.000 1.103 189 F HN 0.118 nan 8.300 nan 0.000 0.577 190 S N 1.319 116.863 115.700 -0.259 0.000 2.525 190 S HA 0.172 4.642 4.470 -0.000 0.000 0.285 190 S C 0.526 175.090 174.600 -0.060 0.000 1.283 190 S CA -0.443 57.695 58.200 -0.103 0.000 1.072 190 S CB -0.030 63.021 63.200 -0.248 0.000 0.867 190 S HN 0.375 nan 8.310 nan 0.000 0.492 191 S N 2.634 118.319 115.700 -0.026 0.000 2.584 191 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 191 S C -0.005 174.477 174.600 -0.197 0.000 1.346 191 S CA -0.326 57.821 58.200 -0.089 0.000 1.018 191 S CB 0.824 63.976 63.200 -0.081 0.000 0.899 191 S HN 0.885 nan 8.310 nan 0.000 0.542 192 V N -1.376 118.349 119.914 -0.314 0.000 3.078 192 V HA 1.093 5.213 4.120 -0.000 0.000 0.311 192 V C 0.041 175.657 176.094 -0.795 0.000 1.138 192 V CA -0.068 61.852 62.300 -0.632 0.000 1.007 192 V CB 1.272 32.597 31.823 -0.830 0.000 1.045 192 V HN 1.255 nan 8.190 nan 0.000 0.432 193 G N 0.383 108.543 108.800 -1.067 0.000 2.368 193 G HA2 0.573 4.533 3.960 -0.000 0.000 0.302 193 G HA3 0.573 4.533 3.960 -0.000 0.000 0.302 193 G C 0.343 175.054 174.900 -0.315 0.000 1.329 193 G CA -0.159 44.543 45.100 -0.664 0.000 0.935 193 G HN 1.799 nan 8.290 nan 0.000 0.590 194 A N -0.648 122.112 122.820 -0.101 0.000 1.940 194 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 194 A C 1.893 179.437 177.584 -0.067 0.000 1.176 194 A CA 2.565 54.583 52.037 -0.031 0.000 0.631 194 A CB -0.413 18.591 19.000 0.008 0.000 0.814 194 A HN 0.728 nan 8.150 nan 0.000 0.446 195 E N -0.861 119.274 120.200 -0.108 0.000 2.427 195 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 195 E C 0.376 176.911 176.600 -0.109 0.000 1.028 195 E CA -0.240 56.097 56.400 -0.104 0.000 0.864 195 E CB -0.231 29.386 29.700 -0.138 0.000 0.813 195 E HN 0.494 nan 8.360 nan 0.000 0.514 196 L N 1.305 122.445 121.223 -0.140 0.000 2.584 196 L HA -0.044 4.295 4.340 -0.000 0.000 0.272 196 L C 0.995 177.825 176.870 -0.067 0.000 1.195 196 L CA 0.845 55.612 54.840 -0.123 0.000 0.920 196 L CB 0.630 42.583 42.059 -0.177 0.000 1.173 196 L HN -0.001 nan 8.230 nan 0.000 0.489 197 E N 3.691 123.866 120.200 -0.043 0.000 2.228 197 E HA 0.198 4.548 4.350 -0.000 0.000 0.197 197 E C -0.283 176.319 176.600 0.005 0.000 0.909 197 E CA 0.699 57.089 56.400 -0.017 0.000 0.911 197 E CB 0.636 30.324 29.700 -0.021 0.000 0.887 197 E HN 0.564 nan 8.360 nan 0.000 0.481 198 V N -1.660 118.259 119.914 0.008 0.000 3.206 198 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 198 V C -0.872 175.240 176.094 0.029 0.000 1.257 198 V CA -1.214 61.100 62.300 0.025 0.000 1.057 198 V CB 1.906 33.745 31.823 0.027 0.000 1.075 198 V HN -0.037 nan 8.190 nan 0.000 0.443 199 M N 1.508 121.133 119.600 0.042 0.000 2.598 199 M HA 0.969 5.449 4.480 -0.000 0.000 0.317 199 M C -0.148 176.167 176.300 0.025 0.000 1.179 199 M CA -0.341 54.988 55.300 0.048 0.000 0.936 199 M CB 1.743 34.402 32.600 0.098 0.000 1.713 199 M HN 1.371 nan 8.290 nan 0.000 0.460 200 A N 1.883 124.708 122.820 0.009 0.000 2.602 200 A HA 0.901 5.221 4.320 -0.000 0.000 0.290 200 A C -2.892 174.622 177.584 -0.116 0.000 1.114 200 A CA -1.402 50.596 52.037 -0.065 0.000 0.683 200 A CB 1.227 20.205 19.000 -0.036 0.000 1.281 200 A HN 0.504 nan 8.150 nan 0.000 0.416 201 P HA 0.289 nan 4.420 nan 0.000 0.267 201 P C 0.602 177.871 177.300 -0.051 0.000 1.209 201 P CA 0.902 63.862 63.100 -0.234 0.000 0.763 201 P CB 0.780 32.117 31.700 -0.606 0.000 0.816 202 G N 1.962 110.844 108.800 0.136 0.000 3.581 202 G HA2 0.433 4.393 3.960 -0.000 0.000 0.248 202 G HA3 0.433 4.393 3.960 -0.000 0.000 0.248 202 G C -0.089 175.014 174.900 0.338 0.000 1.037 202 G CA 0.119 45.365 45.100 0.244 0.000 0.902 202 G HN 0.659 nan 8.290 nan 0.000 0.512 203 A N -0.057 122.954 122.820 0.318 0.000 2.318 203 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 203 A C 1.071 178.846 177.584 0.319 0.000 1.159 203 A CA 0.145 52.369 52.037 0.313 0.000 0.799 203 A CB 0.711 19.846 19.000 0.225 0.000 1.194 203 A HN 1.658 nan 8.150 nan 0.000 0.479 204 G N 1.196 110.150 108.800 0.256 0.000 2.295 204 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.287 204 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.287 204 G C -0.009 175.118 174.900 0.378 0.000 1.055 204 G CA 0.262 45.513 45.100 0.253 0.000 0.922 204 G HN 1.342 nan 8.290 nan 0.000 0.503 205 V N 0.523 120.644 119.914 0.345 0.000 2.406 205 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 205 V C 0.320 176.668 176.094 0.424 0.000 1.043 205 V CA -0.748 61.761 62.300 0.349 0.000 0.915 205 V CB 1.262 33.279 31.823 0.323 0.000 0.988 205 V HN 0.363 nan 8.190 nan 0.000 0.466 206 Y N 4.390 124.799 120.300 0.182 0.000 2.320 206 Y HA 0.620 5.169 4.550 -0.000 0.000 0.334 206 Y C 0.423 176.309 175.900 -0.024 0.000 1.055 206 Y CA 0.400 58.586 58.100 0.143 0.000 1.143 206 Y CB 1.428 39.955 38.460 0.111 0.000 1.193 206 Y HN 0.713 nan 8.280 nan 0.000 0.477 207 S N 2.288 117.720 115.700 -0.445 0.000 2.661 207 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 207 S C -1.062 173.301 174.600 -0.395 0.000 1.162 207 S CA -0.484 57.349 58.200 -0.613 0.000 0.817 207 S CB 0.631 63.185 63.200 -1.077 0.000 1.141 207 S HN 0.831 nan 8.310 nan 0.000 0.477 208 T N 0.656 115.013 114.554 -0.329 0.000 2.906 208 T HA 0.448 4.798 4.350 -0.000 0.000 0.320 208 T C -0.820 173.805 174.700 -0.124 0.000 1.088 208 T CA 0.259 62.122 62.100 -0.395 0.000 1.120 208 T CB 0.211 68.658 68.868 -0.701 0.000 1.000 208 T HN 0.602 nan 8.240 nan 0.000 0.550 209 Y N 1.837 121.977 120.300 -0.266 0.000 2.521 209 Y HA 0.453 5.003 4.550 0.000 0.000 0.332 209 Y C -2.867 173.017 175.900 -0.028 0.000 1.121 209 Y CA -2.364 55.693 58.100 -0.073 0.000 1.037 209 Y CB 2.250 40.719 38.460 0.014 0.000 1.330 209 Y HN 0.529 nan 8.280 nan 0.000 0.452 210 P HA 0.272 nan 4.420 nan 0.000 0.277 210 P C -1.077 176.160 177.300 -0.104 0.000 1.240 210 P CA -0.197 62.802 63.100 -0.167 0.000 0.798 210 P CB 0.879 32.433 31.700 -0.243 0.000 0.979 211 T N 3.238 117.755 114.554 -0.063 0.000 2.744 211 T HA 0.188 4.538 4.350 -0.000 0.000 0.291 211 T C 0.216 174.830 174.700 -0.142 0.000 0.957 211 T CA -0.211 61.833 62.100 -0.093 0.000 1.002 211 T CB -0.609 68.210 68.868 -0.082 0.000 0.919 211 T HN 0.413 nan 8.240 nan 0.000 0.468 212 N N 1.112 119.646 118.700 -0.277 0.000 2.725 212 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 212 N C 0.085 175.310 175.510 -0.475 0.000 1.103 212 N CA 1.381 54.061 53.050 -0.617 0.000 0.707 212 N CB -1.166 37.102 38.487 -0.366 0.000 1.043 212 N HN 0.683 nan 8.380 nan 0.000 0.553 213 T N -1.995 112.373 114.554 -0.309 0.000 2.573 213 T HA 0.762 5.112 4.350 -0.000 0.000 0.259 213 T C -1.586 172.715 174.700 -0.665 0.000 0.886 213 T CA -0.350 61.583 62.100 -0.279 0.000 1.110 213 T CB 0.910 69.792 68.868 0.023 0.000 1.421 213 T HN 0.060 nan 8.240 nan 0.000 0.523 214 Y N -0.732 119.669 120.300 0.168 0.000 2.571 214 Y HA 0.748 5.298 4.550 -0.000 0.000 0.341 214 Y C -0.082 175.861 175.900 0.072 0.000 1.076 214 Y CA -0.882 57.222 58.100 0.006 0.000 1.029 214 Y CB 2.206 40.529 38.460 -0.228 0.000 1.308 214 Y HN 0.911 nan 8.280 nan 0.000 0.461 215 A N 0.226 123.127 122.820 0.135 0.000 2.610 215 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 215 A C -1.472 176.288 177.584 0.292 0.000 1.086 215 A CA -0.864 51.222 52.037 0.082 0.000 0.677 215 A CB 1.427 20.123 19.000 -0.506 0.000 1.278 215 A HN 0.537 nan 8.150 nan 0.000 0.414 216 T N 1.803 116.484 114.554 0.211 0.000 2.770 216 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 216 T C -0.493 174.222 174.700 0.025 0.000 0.988 216 T CA -0.075 62.172 62.100 0.244 0.000 0.957 216 T CB 0.135 69.128 68.868 0.208 0.000 0.930 216 T HN 0.464 nan 8.240 nan 0.000 0.443 217 L N 3.167 124.373 121.223 -0.030 0.000 2.309 217 L HA 0.658 4.998 4.340 -0.000 0.000 0.261 217 L C -0.304 176.554 176.870 -0.019 0.000 1.021 217 L CA -1.292 53.448 54.840 -0.167 0.000 0.823 217 L CB 1.954 43.708 42.059 -0.508 0.000 1.366 217 L HN 0.465 nan 8.230 nan 0.000 0.423 218 N N 0.471 119.144 118.700 -0.045 0.000 2.272 218 N HA 0.810 5.550 4.740 -0.000 0.000 0.305 218 N C -0.462 174.966 175.510 -0.135 0.000 1.103 218 N CA -0.304 52.744 53.050 -0.003 0.000 0.791 218 N CB 2.512 40.979 38.487 -0.034 0.000 1.356 218 N HN 0.840 nan 8.380 nan 0.000 0.486 219 G N -0.981 107.791 108.800 -0.047 0.000 2.345 219 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.310 219 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.310 219 G C 0.493 175.520 174.900 0.212 0.000 1.476 219 G CA -0.076 44.931 45.100 -0.156 0.000 0.978 219 G HN 0.426 nan 8.290 nan 0.000 0.656 220 T N -1.650 113.060 114.554 0.260 0.000 2.929 220 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 220 T C 2.370 177.169 174.700 0.166 0.000 1.085 220 T CA 2.277 64.514 62.100 0.228 0.000 1.125 220 T CB -0.159 68.817 68.868 0.181 0.000 0.874 220 T HN 0.594 nan 8.240 nan 0.000 0.494 221 S N 1.400 117.194 115.700 0.157 0.000 2.387 221 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 221 S C 1.803 176.481 174.600 0.130 0.000 1.035 221 S CA 1.592 59.899 58.200 0.180 0.000 1.014 221 S CB -0.436 62.965 63.200 0.334 0.000 0.836 221 S HN 0.400 nan 8.310 nan 0.000 0.466 222 M N 0.528 120.219 119.600 0.152 0.000 2.419 222 M HA 0.218 4.698 4.480 -0.000 0.000 0.264 222 M C 2.045 178.512 176.300 0.278 0.000 1.082 222 M CA 0.715 56.131 55.300 0.193 0.000 1.119 222 M CB -0.599 32.136 32.600 0.224 0.000 1.398 222 M HN 0.301 nan 8.290 nan 0.000 0.453 223 A N -1.316 121.645 122.820 0.236 0.000 1.874 223 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 223 A C 2.316 180.028 177.584 0.212 0.000 1.189 223 A CA 1.692 53.862 52.037 0.222 0.000 0.615 223 A CB -1.082 18.001 19.000 0.138 0.000 0.830 223 A HN 0.396 nan 8.150 nan 0.000 0.443 224 S N 0.212 116.003 115.700 0.151 0.000 2.372 224 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 224 S C -0.073 174.589 174.600 0.103 0.000 1.044 224 S CA 1.926 60.193 58.200 0.113 0.000 1.050 224 S CB -0.840 62.419 63.200 0.098 0.000 0.901 224 S HN 0.499 nan 8.310 nan 0.000 0.447 225 P HA -0.064 nan 4.420 nan 0.000 0.223 225 P C 0.520 177.812 177.300 -0.013 0.000 1.151 225 P CA 1.308 64.412 63.100 0.008 0.000 0.787 225 P CB -0.309 31.355 31.700 -0.061 0.000 0.788 226 H N -0.481 118.596 119.070 0.011 0.000 2.387 226 H HA -0.066 4.490 4.556 0.000 0.000 0.299 226 H C 2.014 177.353 175.328 0.018 0.000 1.090 226 H CA 1.328 57.377 56.048 0.003 0.000 1.332 226 H CB -0.771 28.987 29.762 -0.007 0.000 1.386 226 H HN -0.095 nan 8.280 nan 0.000 0.516 227 V N 0.430 120.436 119.914 0.155 0.000 2.379 227 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 227 V C 2.548 178.688 176.094 0.077 0.000 1.044 227 V CA 1.424 63.783 62.300 0.098 0.000 1.036 227 V CB -0.908 30.963 31.823 0.080 0.000 0.664 227 V HN 0.562 nan 8.190 nan 0.000 0.453 228 A N 0.832 123.694 122.820 0.070 0.000 1.908 228 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 228 A C 2.423 180.041 177.584 0.056 0.000 1.181 228 A CA 2.049 54.123 52.037 0.061 0.000 0.627 228 A CB -1.265 17.770 19.000 0.058 0.000 0.818 228 A HN 0.520 nan 8.150 nan 0.000 0.445 229 G N -0.643 108.182 108.800 0.041 0.000 2.422 229 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 229 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 229 G C 1.727 176.660 174.900 0.054 0.000 1.146 229 G CA 1.429 46.550 45.100 0.035 0.000 0.769 229 G HN 0.809 nan 8.290 nan 0.000 0.547 230 A N 1.207 124.067 122.820 0.066 0.000 1.902 230 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 230 A C 2.819 180.442 177.584 0.065 0.000 1.181 230 A CA 2.196 54.274 52.037 0.069 0.000 0.623 230 A CB -0.778 18.266 19.000 0.073 0.000 0.818 230 A HN 0.778 nan 8.150 nan 0.000 0.443 231 A N -0.093 122.766 122.820 0.064 0.000 1.908 231 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 231 A C 2.495 180.117 177.584 0.064 0.000 1.181 231 A CA 2.174 54.249 52.037 0.063 0.000 0.627 231 A CB -0.983 18.056 19.000 0.066 0.000 0.818 231 A HN 1.062 nan 8.150 nan 0.000 0.445 232 A N -0.312 122.547 122.820 0.065 0.000 1.898 232 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 232 A C 2.166 179.791 177.584 0.069 0.000 1.181 232 A CA 1.394 53.472 52.037 0.067 0.000 0.620 232 A CB -0.571 18.470 19.000 0.068 0.000 0.819 232 A HN 0.473 nan 8.150 nan 0.000 0.442 233 L N -0.593 120.673 121.223 0.071 0.000 2.012 233 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 233 L C 2.512 179.416 176.870 0.056 0.000 1.073 233 L CA 1.472 56.361 54.840 0.082 0.000 0.748 233 L CB -0.618 41.494 42.059 0.087 0.000 0.891 233 L HN 0.384 nan 8.230 nan 0.000 0.431 234 I N -0.266 120.340 120.570 0.059 0.000 2.163 234 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 234 I C 2.434 178.590 176.117 0.065 0.000 1.085 234 I CA 1.459 62.803 61.300 0.073 0.000 1.347 234 I CB -0.260 37.783 38.000 0.071 0.000 1.044 234 I HN 0.211 nan 8.210 nan 0.000 0.408 235 L N 0.328 121.584 121.223 0.055 0.000 2.141 235 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 235 L C 2.741 179.625 176.870 0.023 0.000 1.094 235 L CA 1.449 56.318 54.840 0.048 0.000 0.763 235 L CB -0.541 41.548 42.059 0.051 0.000 0.908 235 L HN 0.377 nan 8.230 nan 0.000 0.437 236 S N -0.596 115.120 115.700 0.027 0.000 2.428 236 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 236 S C 1.964 176.540 174.600 -0.040 0.000 1.014 236 S CA 1.024 59.256 58.200 0.053 0.000 0.957 236 S CB -0.128 63.150 63.200 0.129 0.000 0.784 236 S HN 0.408 nan 8.310 nan 0.000 0.499 237 K N 0.460 120.670 120.400 -0.317 0.000 2.242 237 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 237 K C 0.049 176.168 176.600 -0.801 0.000 1.050 237 K CA 0.513 56.211 56.287 -0.981 0.000 0.981 237 K CB 0.155 31.836 32.500 -1.365 0.000 0.795 237 K HN 0.478 nan 8.250 nan 0.000 0.477 238 H N 0.401 119.347 119.070 -0.206 0.000 2.423 238 H HA 0.193 4.749 4.556 -0.000 0.000 0.237 238 H C -2.309 172.981 175.328 -0.062 0.000 1.391 238 H CA -1.816 54.161 56.048 -0.119 0.000 1.453 238 H CB 1.604 31.304 29.762 -0.105 0.000 1.484 238 H HN 0.157 nan 8.280 nan 0.000 0.505 239 P HA -0.038 nan 4.420 nan 0.000 0.230 239 P C 0.563 177.881 177.300 0.030 0.000 1.158 239 P CA 0.972 64.090 63.100 0.029 0.000 0.769 239 P CB 0.299 32.011 31.700 0.021 0.000 0.807 240 N N -1.208 117.513 118.700 0.034 0.000 2.270 240 N HA 0.121 4.861 4.740 -0.000 0.000 0.198 240 N C 0.111 175.628 175.510 0.012 0.000 1.117 240 N CA -0.278 52.784 53.050 0.019 0.000 0.845 240 N CB -0.046 38.451 38.487 0.016 0.000 0.980 240 N HN 0.107 nan 8.380 nan 0.000 0.486 241 L N 1.329 122.564 121.223 0.020 0.000 2.461 241 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 241 L C 1.008 177.875 176.870 -0.005 0.000 1.197 241 L CA -0.374 54.466 54.840 0.000 0.000 0.836 241 L CB 0.514 42.572 42.059 -0.003 0.000 1.105 241 L HN 0.192 nan 8.230 nan 0.000 0.477 242 S N 1.533 117.221 115.700 -0.019 0.000 2.645 242 S HA 0.346 4.816 4.470 -0.000 0.000 0.266 242 S C 1.036 175.626 174.600 -0.016 0.000 1.258 242 S CA -0.228 57.952 58.200 -0.033 0.000 0.990 242 S CB 1.557 64.722 63.200 -0.058 0.000 0.967 242 S HN 0.688 nan 8.310 nan 0.000 0.556 243 A N 1.626 124.428 122.820 -0.030 0.000 1.908 243 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 243 A C 2.472 180.124 177.584 0.114 0.000 1.181 243 A CA 2.114 54.179 52.037 0.047 0.000 0.627 243 A CB -1.725 17.305 19.000 0.050 0.000 0.818 243 A HN 1.338 nan 8.150 nan 0.000 0.445 244 S N -0.601 115.110 115.700 0.018 0.000 2.383 244 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 244 S C 1.955 176.598 174.600 0.072 0.000 1.026 244 S CA 1.388 59.650 58.200 0.103 0.000 0.981 244 S CB -0.525 62.680 63.200 0.008 0.000 0.818 244 S HN 0.679 nan 8.310 nan 0.000 0.472 245 Q N 0.520 120.333 119.800 0.022 0.000 2.079 245 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 245 Q C 2.385 178.391 176.000 0.009 0.000 0.974 245 Q CA 1.546 57.350 55.803 0.003 0.000 0.840 245 Q CB -0.409 28.315 28.738 -0.023 0.000 0.898 245 Q HN 0.507 nan 8.270 nan 0.000 0.430 246 V N 0.834 120.765 119.914 0.028 0.000 2.295 246 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 246 V C 2.335 178.458 176.094 0.049 0.000 1.049 246 V CA 2.050 64.371 62.300 0.035 0.000 1.024 246 V CB -0.591 31.263 31.823 0.052 0.000 0.648 246 V HN 0.330 nan 8.190 nan 0.000 0.447 247 R N 0.544 121.093 120.500 0.081 0.000 2.083 247 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 247 R C 2.309 178.641 176.300 0.054 0.000 1.137 247 R CA 2.232 58.379 56.100 0.078 0.000 0.951 247 R CB -0.537 29.836 30.300 0.123 0.000 0.851 247 R HN 0.649 nan 8.270 nan 0.000 0.434 248 N N 0.344 119.075 118.700 0.051 0.000 2.188 248 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 248 N C 1.690 177.212 175.510 0.019 0.000 1.018 248 N CA 1.016 54.087 53.050 0.034 0.000 0.858 248 N CB 0.044 38.548 38.487 0.028 0.000 0.989 248 N HN 0.278 nan 8.380 nan 0.000 0.426 249 R N 0.415 120.920 120.500 0.009 0.000 2.081 249 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 249 R C 2.445 178.753 176.300 0.013 0.000 1.131 249 R CA 0.962 57.061 56.100 -0.003 0.000 0.960 249 R CB -0.225 30.061 30.300 -0.024 0.000 0.856 249 R HN 0.263 nan 8.270 nan 0.000 0.436 250 L N 0.265 121.503 121.223 0.024 0.000 2.046 250 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 250 L C 2.621 179.510 176.870 0.031 0.000 1.077 250 L CA 1.682 56.541 54.840 0.031 0.000 0.747 250 L CB -0.438 41.644 42.059 0.037 0.000 0.896 250 L HN 0.310 nan 8.230 nan 0.000 0.432 251 S N -1.326 114.392 115.700 0.030 0.000 2.395 251 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 251 S C 2.077 176.698 174.600 0.035 0.000 1.027 251 S CA 0.759 58.978 58.200 0.032 0.000 0.965 251 S CB -0.471 62.748 63.200 0.031 0.000 0.812 251 S HN 0.481 nan 8.310 nan 0.000 0.482 252 S N 1.903 117.620 115.700 0.029 0.000 2.481 252 S HA -0.042 4.427 4.470 -0.000 0.000 0.231 252 S C 1.691 176.307 174.600 0.028 0.000 0.996 252 S CA 1.026 59.243 58.200 0.028 0.000 0.942 252 S CB -0.990 62.221 63.200 0.018 0.000 0.768 252 S HN 0.784 nan 8.310 nan 0.000 0.520 253 T N -1.267 113.303 114.554 0.027 0.000 3.054 253 T HA 0.648 4.997 4.350 -0.000 0.000 0.255 253 T C 0.576 175.296 174.700 0.033 0.000 1.035 253 T CA 0.074 62.190 62.100 0.027 0.000 0.941 253 T CB 0.023 68.904 68.868 0.021 0.000 1.026 253 T HN 0.513 nan 8.240 nan 0.000 0.533 254 A N 1.686 124.529 122.820 0.038 0.000 2.466 254 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 254 A C 0.547 178.159 177.584 0.046 0.000 1.074 254 A CA -0.161 51.898 52.037 0.037 0.000 0.774 254 A CB -0.152 18.870 19.000 0.036 0.000 1.015 254 A HN 0.377 nan 8.150 nan 0.000 0.498 255 T N 2.370 116.944 114.554 0.032 0.000 2.729 255 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 255 T C -0.164 174.556 174.700 0.033 0.000 0.928 255 T CA 0.364 62.487 62.100 0.038 0.000 1.045 255 T CB -0.306 68.569 68.868 0.012 0.000 0.902 255 T HN 0.429 nan 8.240 nan 0.000 0.500 256 Y N 4.180 124.452 120.300 -0.047 0.000 2.717 256 Y HA 0.082 4.631 4.550 -0.001 0.000 0.330 256 Y C 0.558 176.369 175.900 -0.147 0.000 1.217 256 Y CA 0.073 58.133 58.100 -0.066 0.000 1.506 256 Y CB 0.221 38.658 38.460 -0.039 0.000 1.268 256 Y HN 0.636 nan 8.280 nan 0.000 0.561 257 L N 5.183 125.899 121.223 -0.845 0.000 2.840 257 L HA 0.473 4.813 4.340 -0.000 0.000 0.249 257 L C 0.920 177.136 176.870 -1.090 0.000 1.119 257 L CA 0.423 54.700 54.840 -0.938 0.000 0.930 257 L CB 0.333 41.597 42.059 -1.325 0.000 1.295 257 L HN 0.916 nan 8.230 nan 0.000 0.534 258 G N -0.438 107.576 108.800 -1.310 0.000 2.345 258 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.285 258 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.285 258 G C -1.147 173.665 174.900 -0.146 0.000 1.297 258 G CA -0.182 44.660 45.100 -0.431 0.000 0.875 258 G HN -0.181 nan 8.290 nan 0.000 0.506 259 S N -0.278 115.571 115.700 0.249 0.000 2.593 259 S HA 0.258 4.728 4.470 -0.000 0.000 0.300 259 S C 2.042 176.792 174.600 0.250 0.000 1.267 259 S CA 1.066 59.441 58.200 0.292 0.000 1.065 259 S CB 0.442 63.870 63.200 0.380 0.000 0.807 259 S HN 2.082 nan 8.310 nan 0.000 0.499 260 S N 5.005 120.818 115.700 0.188 0.000 2.442 260 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 260 S C 1.446 176.103 174.600 0.094 0.000 1.007 260 S CA 1.048 59.327 58.200 0.130 0.000 0.965 260 S CB -0.678 62.590 63.200 0.114 0.000 0.773 260 S HN 0.831 nan 8.310 nan 0.000 0.504 261 F N 1.416 121.316 119.950 -0.083 0.000 2.216 261 F HA 0.024 4.551 4.527 0.000 0.000 0.300 261 F C 1.689 177.278 175.800 -0.352 0.000 1.085 261 F CA 1.065 58.908 58.000 -0.263 0.000 1.326 261 F CB -0.191 38.553 39.000 -0.426 0.000 1.027 261 F HN 0.195 nan 8.300 nan 0.000 0.497 262 Y N -3.378 116.916 120.300 -0.010 0.000 2.524 262 Y HA 0.042 4.592 4.550 -0.000 0.000 0.270 262 Y C 0.835 176.489 175.900 -0.410 0.000 1.094 262 Y CA 0.387 58.329 58.100 -0.263 0.000 1.276 262 Y CB 0.112 38.407 38.460 -0.274 0.000 1.130 262 Y HN -0.036 nan 8.280 nan 0.000 0.536 263 Y N -0.874 119.446 120.300 0.034 0.000 2.610 263 Y HA 0.384 4.933 4.550 -0.000 0.000 0.254 263 Y C 1.457 177.317 175.900 -0.066 0.000 1.110 263 Y CA -0.213 57.860 58.100 -0.046 0.000 1.238 263 Y CB 0.584 38.974 38.460 -0.116 0.000 1.322 263 Y HN 0.101 nan 8.280 nan 0.000 0.547 264 G N 1.193 110.031 108.800 0.064 0.000 2.594 264 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.297 264 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.297 264 G C 1.113 176.046 174.900 0.055 0.000 1.273 264 G CA 0.538 45.661 45.100 0.038 0.000 0.974 264 G HN 0.158 nan 8.290 nan 0.000 0.552 265 K N 2.334 122.762 120.400 0.048 0.000 2.486 265 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 265 K C 1.470 178.087 176.600 0.029 0.000 1.033 265 K CA 1.607 57.931 56.287 0.060 0.000 1.004 265 K CB -0.445 32.090 32.500 0.059 0.000 0.798 265 K HN 2.066 nan 8.250 nan 0.000 0.495 266 G N 0.979 109.783 108.800 0.006 0.000 2.396 266 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 266 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 266 G C -1.488 173.410 174.900 -0.003 0.000 1.248 266 G CA -0.578 44.495 45.100 -0.045 0.000 1.033 266 G HN 0.132 nan 8.290 nan 0.000 0.502 267 L N 1.627 122.833 121.223 -0.027 0.000 2.360 267 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 267 L C 1.261 178.136 176.870 0.009 0.000 1.121 267 L CA -0.428 54.409 54.840 -0.005 0.000 0.845 267 L CB 0.175 42.222 42.059 -0.019 0.000 1.143 267 L HN 0.838 nan 8.230 nan 0.000 0.452 268 I N 2.031 122.611 120.570 0.017 0.000 2.813 268 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 268 I C 0.044 176.177 176.117 0.028 0.000 1.196 268 I CA 0.153 61.469 61.300 0.027 0.000 1.421 268 I CB 0.248 38.270 38.000 0.037 0.000 1.365 268 I HN 0.747 nan 8.210 nan 0.000 0.591 269 N N 5.072 123.792 118.700 0.033 0.000 2.617 269 N HA 0.146 4.886 4.740 -0.000 0.000 0.263 269 N C -0.045 175.490 175.510 0.042 0.000 1.074 269 N CA -0.571 52.500 53.050 0.036 0.000 0.841 269 N CB 1.764 40.270 38.487 0.032 0.000 1.221 269 N HN 0.680 nan 8.380 nan 0.000 0.529 270 V N 3.054 122.998 119.914 0.049 0.000 2.809 270 V HA -0.056 4.064 4.120 -0.000 0.000 0.256 270 V C 1.972 178.101 176.094 0.058 0.000 1.080 270 V CA 1.936 64.269 62.300 0.055 0.000 1.102 270 V CB -0.261 31.600 31.823 0.065 0.000 0.705 270 V HN 0.740 nan 8.190 nan 0.000 0.475 271 E N 0.100 120.334 120.200 0.058 0.000 2.051 271 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 271 E C 2.179 178.811 176.600 0.053 0.000 0.991 271 E CA 1.469 57.906 56.400 0.061 0.000 0.799 271 E CB -0.295 29.439 29.700 0.056 0.000 0.748 271 E HN 0.657 nan 8.360 nan 0.000 0.449 272 A N 1.118 123.964 122.820 0.043 0.000 1.898 272 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 272 A C 2.375 179.975 177.584 0.027 0.000 1.181 272 A CA 1.646 53.703 52.037 0.034 0.000 0.620 272 A CB -0.694 18.323 19.000 0.029 0.000 0.819 272 A HN 0.408 nan 8.150 nan 0.000 0.442 273 A N -0.462 122.375 122.820 0.029 0.000 2.019 273 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 273 A C 2.146 179.738 177.584 0.014 0.000 1.164 273 A CA 1.754 53.802 52.037 0.018 0.000 0.644 273 A CB -0.597 18.419 19.000 0.028 0.000 0.805 273 A HN 1.084 nan 8.150 nan 0.000 0.449 274 A N -0.940 121.910 122.820 0.049 0.000 2.345 274 A HA 0.286 4.606 4.320 -0.000 0.000 0.225 274 A C 1.122 178.807 177.584 0.167 0.000 1.243 274 A CA 0.394 52.493 52.037 0.103 0.000 0.875 274 A CB -0.367 18.683 19.000 0.083 0.000 0.929 274 A HN 0.694 nan 8.150 nan 0.000 0.502 275 Q N 0.000 119.849 119.800 0.081 0.000 2.315 275 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 275 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 275 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481