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 1cse_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 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 Q N 0.822 120.606 119.800 -0.027 0.000 2.230 2 Q HA 0.645 4.986 4.340 0.001 0.000 0.253 2 Q C -0.063 175.926 176.000 -0.019 0.000 0.919 2 Q CA -0.036 55.747 55.803 -0.033 0.000 0.908 2 Q CB 1.335 30.063 28.738 -0.016 0.000 1.245 2 Q HN 1.075 nan 8.270 nan 0.000 0.437 3 T N 0.768 115.314 114.554 -0.013 0.000 2.859 3 T HA 0.501 4.851 4.350 0.001 0.000 0.281 3 T C -0.818 173.909 174.700 0.045 0.000 1.005 3 T CA -0.661 61.452 62.100 0.021 0.000 1.025 3 T CB 1.217 70.101 68.868 0.027 0.000 0.977 3 T HN 0.354 nan 8.240 nan 0.000 0.458 4 V N 6.790 126.730 119.914 0.044 0.000 2.333 4 V HA 0.387 4.508 4.120 0.001 0.000 0.274 4 V C -1.932 174.207 176.094 0.074 0.000 1.028 4 V CA -1.541 60.789 62.300 0.050 0.000 0.851 4 V CB 0.696 32.543 31.823 0.039 0.000 1.000 4 V HN 0.840 nan 8.190 nan 0.000 0.456 5 P HA 0.099 nan 4.420 nan 0.000 0.272 5 P C 0.474 177.801 177.300 0.044 0.000 1.223 5 P CA -0.229 62.926 63.100 0.091 0.000 0.784 5 P CB 0.360 32.095 31.700 0.059 0.000 0.923 6 Y N 0.194 120.550 120.300 0.094 0.000 2.333 6 Y HA -0.052 4.499 4.550 0.001 0.000 0.290 6 Y C 2.110 178.054 175.900 0.073 0.000 1.144 6 Y CA 1.442 59.581 58.100 0.065 0.000 1.228 6 Y CB -1.651 36.835 38.460 0.043 0.000 0.985 6 Y HN 0.362 nan 8.280 nan 0.000 0.542 7 G N 1.312 109.746 108.800 -0.609 0.000 2.442 7 G HA2 -0.262 3.699 3.960 0.001 0.000 0.219 7 G HA3 -0.262 3.699 3.960 0.001 0.000 0.219 7 G C 1.420 176.317 174.900 -0.005 0.000 1.141 7 G CA 1.501 46.389 45.100 -0.353 0.000 0.763 7 G HN 0.410 nan 8.290 nan 0.000 0.554 8 I N 2.046 122.644 120.570 0.047 0.000 2.113 8 I HA -0.054 4.116 4.170 0.001 0.000 0.238 8 I C 0.026 176.186 176.117 0.072 0.000 1.070 8 I CA 1.057 62.402 61.300 0.075 0.000 1.332 8 I CB -1.010 37.018 38.000 0.048 0.000 1.044 8 I HN 0.117 nan 8.210 nan 0.000 0.402 9 P HA -0.137 nan 4.420 nan 0.000 0.217 9 P C 2.051 179.398 177.300 0.078 0.000 1.150 9 P CA 1.085 64.229 63.100 0.073 0.000 0.832 9 P CB -0.056 31.689 31.700 0.076 0.000 0.787 10 L N 0.412 121.694 121.223 0.098 0.000 2.191 10 L HA -0.057 4.283 4.340 0.001 0.000 0.212 10 L C 1.938 178.844 176.870 0.059 0.000 1.103 10 L CA 1.557 56.455 54.840 0.098 0.000 0.769 10 L CB -1.183 40.974 42.059 0.163 0.000 0.908 10 L HN -0.038 nan 8.230 nan 0.000 0.438 11 I N -4.622 115.980 120.570 0.053 0.000 3.928 11 I HA 0.186 4.357 4.170 0.001 0.000 0.335 11 I C 0.585 176.740 176.117 0.063 0.000 1.325 11 I CA -0.188 61.145 61.300 0.055 0.000 1.107 11 I CB -0.350 37.690 38.000 0.067 0.000 1.014 11 I HN 0.060 nan 8.210 nan 0.000 0.400 12 K N 0.819 121.257 120.400 0.063 0.000 3.192 12 K HA -0.213 4.108 4.320 0.001 0.000 0.278 12 K C 1.146 177.786 176.600 0.067 0.000 1.164 12 K CA 0.430 56.753 56.287 0.061 0.000 0.816 12 K CB -1.674 30.859 32.500 0.056 0.000 1.256 12 K HN 0.645 nan 8.250 nan 0.000 0.497 13 A N 1.165 124.028 122.820 0.072 0.000 1.929 13 A HA -0.199 4.122 4.320 0.001 0.000 0.216 13 A C 1.924 179.547 177.584 0.065 0.000 1.176 13 A CA 1.706 53.787 52.037 0.073 0.000 0.628 13 A CB -0.181 18.865 19.000 0.076 0.000 0.816 13 A HN 0.579 nan 8.150 nan 0.000 0.444 14 D N 0.503 120.937 120.400 0.057 0.000 2.117 14 D HA -0.215 4.426 4.640 0.001 0.000 0.197 14 D C 1.615 177.943 176.300 0.047 0.000 0.987 14 D CA 1.670 55.697 54.000 0.046 0.000 0.829 14 D CB -0.620 40.205 40.800 0.042 0.000 0.961 14 D HN 0.437 nan 8.370 nan 0.000 0.460 15 K N 0.236 120.668 120.400 0.054 0.000 2.044 15 K HA -0.086 4.235 4.320 0.001 0.000 0.210 15 K C 2.319 178.965 176.600 0.077 0.000 1.049 15 K CA 1.281 57.603 56.287 0.058 0.000 0.927 15 K CB -0.177 32.358 32.500 0.059 0.000 0.713 15 K HN 0.030 nan 8.250 nan 0.000 0.443 16 V N 1.165 121.137 119.914 0.097 0.000 2.548 16 V HA -0.212 3.908 4.120 0.001 0.000 0.249 16 V C 2.151 178.329 176.094 0.140 0.000 1.055 16 V CA 1.522 63.913 62.300 0.151 0.000 1.065 16 V CB -0.372 31.540 31.823 0.149 0.000 0.681 16 V HN 0.340 nan 8.190 nan 0.000 0.462 17 Q N -0.241 119.608 119.800 0.083 0.000 2.119 17 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 17 Q C 2.415 178.411 176.000 -0.007 0.000 0.972 17 Q CA 1.643 57.471 55.803 0.042 0.000 0.847 17 Q CB -0.326 28.432 28.738 0.032 0.000 0.903 17 Q HN 0.674 nan 8.270 nan 0.000 0.433 18 A N 0.709 123.534 122.820 0.008 0.000 1.972 18 A HA -0.226 4.095 4.320 0.001 0.000 0.219 18 A C 1.844 179.405 177.584 -0.040 0.000 1.169 18 A CA 1.233 53.262 52.037 -0.013 0.000 0.635 18 A CB -0.352 18.653 19.000 0.008 0.000 0.810 18 A HN 0.339 nan 8.150 nan 0.000 0.446 19 Q N -1.937 117.856 119.800 -0.012 0.000 2.291 19 Q HA 0.108 4.449 4.340 0.001 0.000 0.205 19 Q C 1.168 176.969 176.000 -0.331 0.000 0.970 19 Q CA 0.802 56.585 55.803 -0.035 0.000 0.876 19 Q CB -0.045 28.803 28.738 0.183 0.000 0.935 19 Q HN 0.905 nan 8.270 nan 0.000 0.455 20 G N -0.801 107.762 108.800 -0.395 0.000 2.164 20 G HA2 -0.161 3.800 3.960 0.001 0.000 0.154 20 G HA3 -0.161 3.800 3.960 0.001 0.000 0.154 20 G C -0.551 173.843 174.900 -0.844 0.000 1.014 20 G CA -0.691 44.020 45.100 -0.649 0.000 0.683 20 G HN 0.149 nan 8.290 nan 0.000 0.500 21 F N 0.717 120.660 119.950 -0.013 0.000 2.496 21 F HA 0.599 5.127 4.527 0.001 0.000 0.341 21 F C 0.765 176.564 175.800 -0.002 0.000 1.134 21 F CA -1.009 56.982 58.000 -0.014 0.000 0.968 21 F CB 2.095 41.079 39.000 -0.027 0.000 1.205 21 F HN -0.059 nan 8.300 nan 0.000 0.436 22 K N 1.121 121.599 120.400 0.129 0.000 2.469 22 K HA 0.381 4.702 4.320 0.001 0.000 0.204 22 K C 1.110 177.754 176.600 0.074 0.000 1.047 22 K CA 0.226 56.557 56.287 0.075 0.000 1.072 22 K CB 1.268 33.785 32.500 0.028 0.000 0.863 22 K HN 0.878 nan 8.250 nan 0.000 0.530 23 G N 1.439 110.300 108.800 0.102 0.000 2.176 23 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 23 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 23 G C 0.293 175.237 174.900 0.072 0.000 0.979 23 G CA -0.017 45.131 45.100 0.081 0.000 0.641 23 G HN 0.441 nan 8.290 nan 0.000 0.530 24 A N 0.210 123.072 122.820 0.070 0.000 2.540 24 A HA 0.468 4.789 4.320 0.001 0.000 0.239 24 A C 1.449 179.071 177.584 0.064 0.000 1.061 24 A CA 1.373 53.445 52.037 0.058 0.000 0.758 24 A CB -0.049 18.981 19.000 0.050 0.000 0.991 24 A HN 1.423 nan 8.150 nan 0.000 0.502 25 N N -0.950 117.787 118.700 0.063 0.000 2.909 25 N HA -0.149 4.592 4.740 0.001 0.000 0.242 25 N C -0.379 175.177 175.510 0.076 0.000 0.975 25 N CA 1.232 54.322 53.050 0.067 0.000 0.921 25 N CB -1.804 36.716 38.487 0.054 0.000 1.112 25 N HN 0.486 nan 8.380 nan 0.000 0.581 26 V N 1.295 121.258 119.914 0.082 0.000 2.427 26 V HA 0.269 4.390 4.120 0.001 0.000 0.286 26 V C 0.594 176.759 176.094 0.118 0.000 1.034 26 V CA -0.553 61.797 62.300 0.083 0.000 0.893 26 V CB 2.054 33.922 31.823 0.074 0.000 0.982 26 V HN -0.021 nan 8.190 nan 0.000 0.452 27 K N 3.741 124.211 120.400 0.118 0.000 2.263 27 K HA 0.629 4.950 4.320 0.001 0.000 0.272 27 K C -1.211 175.488 176.600 0.165 0.000 1.033 27 K CA -0.452 55.951 56.287 0.194 0.000 0.884 27 K CB 1.838 34.393 32.500 0.091 0.000 1.107 27 K HN 0.435 nan 8.250 nan 0.000 0.460 28 V N 2.446 122.506 119.914 0.245 0.000 2.409 28 V HA 0.438 4.559 4.120 0.001 0.000 0.291 28 V C -0.349 175.895 176.094 0.251 0.000 1.020 28 V CA -0.942 61.469 62.300 0.185 0.000 0.848 28 V CB 1.500 33.398 31.823 0.125 0.000 0.990 28 V HN 0.856 nan 8.190 nan 0.000 0.430 29 A N 4.805 127.744 122.820 0.199 0.000 2.276 29 A HA 0.767 5.088 4.320 0.001 0.000 0.316 29 A C -0.564 177.114 177.584 0.156 0.000 1.229 29 A CA -0.465 51.708 52.037 0.227 0.000 0.851 29 A CB 1.167 20.325 19.000 0.264 0.000 1.165 29 A HN 0.663 nan 8.150 nan 0.000 0.513 30 V N 4.471 124.467 119.914 0.136 0.000 2.294 30 V HA 0.205 4.326 4.120 0.001 0.000 0.272 30 V C -0.699 175.453 176.094 0.096 0.000 1.027 30 V CA -0.221 62.137 62.300 0.096 0.000 0.823 30 V CB 0.724 32.587 31.823 0.065 0.000 1.030 30 V HN 0.706 nan 8.190 nan 0.000 0.457 31 L N 5.831 127.117 121.223 0.105 0.000 2.270 31 L HA 0.580 4.921 4.340 0.001 0.000 0.286 31 L C 0.211 177.144 176.870 0.106 0.000 1.059 31 L CA 0.899 55.804 54.840 0.107 0.000 0.839 31 L CB 0.314 42.441 42.059 0.114 0.000 1.221 31 L HN 0.687 nan 8.230 nan 0.000 0.431 32 D N -0.034 120.424 120.400 0.097 0.000 3.948 32 D HA 0.131 4.771 4.640 0.001 0.000 0.338 32 D C 0.278 176.625 176.300 0.080 0.000 1.541 32 D CA 0.298 54.366 54.000 0.113 0.000 0.973 32 D CB 1.579 42.468 40.800 0.149 0.000 1.449 32 D HN 0.271 nan 8.370 nan 0.000 0.624 33 T N -0.630 113.978 114.554 0.090 0.000 3.278 33 T HA 0.525 4.876 4.350 0.001 0.000 0.251 33 T C 0.863 175.578 174.700 0.026 0.000 1.039 33 T CA 0.815 62.940 62.100 0.042 0.000 0.935 33 T CB -0.379 68.514 68.868 0.042 0.000 1.034 33 T HN 0.837 nan 8.240 nan 0.000 0.575 34 G N 0.954 109.777 108.800 0.038 0.000 2.707 34 G HA2 0.025 3.986 3.960 0.001 0.000 0.686 34 G HA3 0.025 3.986 3.960 0.001 0.000 0.686 34 G C -0.997 173.912 174.900 0.015 0.000 1.315 34 G CA -0.647 44.469 45.100 0.026 0.000 0.832 34 G HN 0.639 nan 8.290 nan 0.000 0.573 35 I N -0.023 120.554 120.570 0.012 0.000 2.582 35 I HA 0.343 4.514 4.170 0.001 0.000 0.292 35 I C 0.428 176.523 176.117 -0.037 0.000 1.066 35 I CA -0.731 60.561 61.300 -0.014 0.000 1.053 35 I CB 2.208 40.208 38.000 0.001 0.000 1.241 35 I HN 0.621 nan 8.210 nan 0.000 0.421 36 Q N 4.905 124.672 119.800 -0.055 0.000 2.513 36 Q HA 0.202 4.543 4.340 0.001 0.000 0.227 36 Q C 0.896 176.888 176.000 -0.013 0.000 1.257 36 Q CA -0.063 55.712 55.803 -0.046 0.000 0.915 36 Q CB 1.010 29.727 28.738 -0.035 0.000 1.507 36 Q HN 0.940 nan 8.270 nan 0.000 0.543 37 A N 2.722 125.521 122.820 -0.035 0.000 1.948 37 A HA -0.204 4.117 4.320 0.001 0.000 0.220 37 A C 1.899 179.482 177.584 -0.002 0.000 1.177 37 A CA 1.985 54.012 52.037 -0.018 0.000 0.636 37 A CB -0.358 18.615 19.000 -0.045 0.000 0.815 37 A HN 0.777 nan 8.150 nan 0.000 0.449 38 S N -0.957 114.732 115.700 -0.019 0.000 2.660 38 S HA -0.027 4.444 4.470 0.001 0.000 0.223 38 S C 0.702 175.298 174.600 -0.006 0.000 0.963 38 S CA -0.185 58.003 58.200 -0.020 0.000 0.932 38 S CB -0.667 62.504 63.200 -0.048 0.000 0.775 38 S HN 0.607 nan 8.310 nan 0.000 0.531 39 H N 3.804 122.832 119.070 -0.070 0.000 2.964 39 H HA 0.126 4.683 4.556 0.001 0.000 0.328 39 H C -1.563 173.739 175.328 -0.043 0.000 1.030 39 H CA -1.086 54.917 56.048 -0.075 0.000 1.445 39 H CB 1.324 31.024 29.762 -0.104 0.000 1.449 39 H HN 0.118 nan 8.280 nan 0.000 0.581 40 P HA -0.106 nan 4.420 nan 0.000 0.222 40 P C 0.653 178.073 177.300 0.200 0.000 1.147 40 P CA 1.011 64.160 63.100 0.083 0.000 0.790 40 P CB 0.432 32.133 31.700 0.000 0.000 0.780 41 D N -1.282 119.376 120.400 0.430 0.000 2.342 41 D HA 0.139 4.780 4.640 0.001 0.000 0.221 41 D C -0.118 176.231 176.300 0.081 0.000 1.101 41 D CA 0.210 54.357 54.000 0.244 0.000 0.837 41 D CB 0.033 41.026 40.800 0.323 0.000 0.938 41 D HN -0.058 nan 8.370 nan 0.000 0.508 42 L N 0.266 121.535 121.223 0.076 0.000 2.393 42 L HA 0.451 4.792 4.340 0.001 0.000 0.260 42 L C -0.571 176.304 176.870 0.008 0.000 1.002 42 L CA -0.763 54.073 54.840 -0.007 0.000 0.818 42 L CB 1.766 43.790 42.059 -0.057 0.000 1.369 42 L HN -0.203 nan 8.230 nan 0.000 0.412 43 N N 0.936 119.625 118.700 -0.018 0.000 2.609 43 N HA 0.397 5.138 4.740 0.001 0.000 0.268 43 N C -1.469 174.008 175.510 -0.055 0.000 1.106 43 N CA -0.174 52.862 53.050 -0.024 0.000 0.823 43 N CB 1.218 39.692 38.487 -0.022 0.000 1.263 43 N HN 0.257 nan 8.380 nan 0.000 0.533 44 V N 3.762 123.649 119.914 -0.044 0.000 2.348 44 V HA 0.125 4.246 4.120 0.001 0.000 0.270 44 V C 1.512 177.549 176.094 -0.094 0.000 1.037 44 V CA -0.529 61.731 62.300 -0.067 0.000 0.872 44 V CB 1.033 32.867 31.823 0.018 0.000 1.002 44 V HN 0.584 nan 8.190 nan 0.000 0.464 45 V N 2.134 121.882 119.914 -0.276 0.000 3.506 45 V HA 0.661 4.782 4.120 0.001 0.000 0.263 45 V C 0.827 176.791 176.094 -0.217 0.000 1.203 45 V CA 1.049 63.197 62.300 -0.254 0.000 1.133 45 V CB -0.367 31.264 31.823 -0.319 0.000 0.802 45 V HN 0.923 nan 8.190 nan 0.000 0.459 46 G N -1.986 106.640 108.800 -0.290 0.000 2.428 46 G HA2 0.682 4.642 3.960 0.001 0.000 0.304 46 G HA3 0.682 4.642 3.960 0.001 0.000 0.304 46 G C -0.555 174.094 174.900 -0.417 0.000 1.303 46 G CA 0.178 45.209 45.100 -0.115 0.000 0.825 46 G HN 1.245 nan 8.290 nan 0.000 0.484 47 G N -2.004 106.386 108.800 -0.683 0.000 2.327 47 G HA2 0.794 4.755 3.960 0.001 0.000 0.291 47 G HA3 0.794 4.755 3.960 0.001 0.000 0.291 47 G C -1.040 173.103 174.900 -1.262 0.000 1.290 47 G CA 0.860 45.265 45.100 -1.158 0.000 0.857 47 G HN 2.361 nan 8.290 nan 0.000 0.520 48 A N -1.196 120.946 122.820 -1.131 0.000 2.610 48 A HA 0.942 5.262 4.320 0.001 0.000 0.291 48 A C -0.634 176.569 177.584 -0.634 0.000 1.086 48 A CA 0.403 51.934 52.037 -0.844 0.000 0.677 48 A CB 1.392 19.625 19.000 -1.278 0.000 1.278 48 A HN 2.096 nan 8.150 nan 0.000 0.414 49 S N -0.493 114.823 115.700 -0.640 0.000 2.473 49 S HA 0.719 5.190 4.470 0.001 0.000 0.307 49 S C -1.058 173.023 174.600 -0.865 0.000 1.094 49 S CA -0.361 57.533 58.200 -0.509 0.000 1.070 49 S CB 0.247 63.313 63.200 -0.223 0.000 1.019 49 S HN 0.616 nan 8.310 nan 0.000 0.480 50 F N 3.323 123.245 119.950 -0.047 0.000 2.708 50 F HA 0.402 4.930 4.527 0.001 0.000 0.300 50 F C -0.080 175.712 175.800 -0.012 0.000 1.118 50 F CA -0.242 57.745 58.000 -0.021 0.000 1.307 50 F CB 0.984 39.979 39.000 -0.008 0.000 0.986 50 F HN 0.265 nan 8.300 nan 0.000 0.522 51 V N 0.947 120.864 119.914 0.006 0.000 2.409 51 V HA 0.632 4.752 4.120 0.001 0.000 0.290 51 V C 0.263 176.347 176.094 -0.018 0.000 1.017 51 V CA -1.524 60.784 62.300 0.014 0.000 0.841 51 V CB 1.092 32.920 31.823 0.008 0.000 1.003 51 V HN 0.197 nan 8.190 nan 0.000 0.426 52 A N 3.668 126.487 122.820 -0.001 0.000 2.565 52 A HA 0.483 4.804 4.320 0.001 0.000 0.237 52 A C 1.577 179.147 177.584 -0.022 0.000 1.053 52 A CA 0.883 52.913 52.037 -0.011 0.000 0.755 52 A CB -0.314 18.687 19.000 0.001 0.000 0.980 52 A HN 2.308 nan 8.150 nan 0.000 0.506 53 G N 1.389 110.172 108.800 -0.029 0.000 2.175 53 G HA2 -0.222 3.739 3.960 0.001 0.000 0.265 53 G HA3 -0.222 3.739 3.960 0.001 0.000 0.265 53 G C -0.009 174.864 174.900 -0.045 0.000 0.979 53 G CA 0.820 45.900 45.100 -0.034 0.000 0.663 53 G HN 0.917 nan 8.290 nan 0.000 0.533 54 E N -0.184 119.985 120.200 -0.053 0.000 2.238 54 E HA 0.677 5.028 4.350 0.001 0.000 0.267 54 E C 0.467 177.017 176.600 -0.083 0.000 0.887 54 E CA -0.256 56.105 56.400 -0.065 0.000 0.769 54 E CB 1.885 31.552 29.700 -0.055 0.000 1.187 54 E HN 0.468 nan 8.360 nan 0.000 0.416 58 N N 1.645 120.016 118.700 -0.548 0.000 2.295 58 N HA 0.243 4.984 4.740 0.001 0.000 0.221 58 N C -0.546 174.830 175.510 -0.224 0.000 1.129 58 N CA 0.424 53.228 53.050 -0.408 0.000 0.836 58 N CB 0.261 38.360 38.487 -0.648 0.000 1.040 58 N HN 0.315 nan 8.380 nan 0.000 0.494 59 T N -0.002 114.450 114.554 -0.172 0.000 2.940 59 T HA 0.381 4.732 4.350 0.001 0.000 0.288 59 T C -1.346 173.302 174.700 -0.086 0.000 1.033 59 T CA -0.534 61.495 62.100 -0.118 0.000 1.033 59 T CB 1.923 70.722 68.868 -0.113 0.000 1.079 59 T HN 0.111 nan 8.240 nan 0.000 0.496 60 D N -0.202 120.146 120.400 -0.086 0.000 2.616 60 D HA 0.438 5.079 4.640 0.001 0.000 0.238 60 D C 0.817 177.054 176.300 -0.105 0.000 1.354 60 D CA -0.523 53.427 54.000 -0.083 0.000 0.970 60 D CB 0.930 41.678 40.800 -0.088 0.000 1.369 60 D HN 0.581 nan 8.370 nan 0.000 0.585 61 G N 3.025 111.774 108.800 -0.085 0.000 2.595 61 G HA2 -0.156 3.805 3.960 0.001 0.000 0.213 61 G HA3 -0.156 3.805 3.960 0.001 0.000 0.213 61 G C 1.216 176.065 174.900 -0.085 0.000 1.141 61 G CA -0.057 44.993 45.100 -0.083 0.000 0.806 61 G HN 0.520 nan 8.290 nan 0.000 0.530 62 N N 0.879 119.537 118.700 -0.069 0.000 2.171 62 N HA -0.012 4.729 4.740 0.001 0.000 0.184 62 N C 1.972 177.442 175.510 -0.067 0.000 1.021 62 N CA 1.848 54.874 53.050 -0.039 0.000 0.854 62 N CB -0.024 38.455 38.487 -0.013 0.000 0.994 62 N HN 0.360 nan 8.380 nan 0.000 0.426 63 G N -0.001 108.697 108.800 -0.170 0.000 2.308 63 G HA2 -0.301 3.660 3.960 0.001 0.000 0.221 63 G HA3 -0.301 3.660 3.960 0.001 0.000 0.221 63 G C 0.982 175.831 174.900 -0.086 0.000 1.032 63 G CA 0.547 45.361 45.100 -0.476 0.000 0.623 63 G HN 0.589 nan 8.290 nan 0.000 0.506 64 H N 1.512 120.569 119.070 -0.020 0.000 2.290 64 H HA -0.093 4.463 4.556 0.001 0.000 0.298 64 H C 2.770 178.132 175.328 0.057 0.000 1.087 64 H CA 2.805 58.883 56.048 0.049 0.000 1.291 64 H CB -0.682 29.090 29.762 0.017 0.000 1.369 64 H HN 0.475 nan 8.280 nan 0.000 0.492 65 G N -0.503 108.384 108.800 0.145 0.000 2.440 65 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 65 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 65 G C 1.790 176.683 174.900 -0.011 0.000 1.154 65 G CA 1.324 46.469 45.100 0.075 0.000 0.767 65 G HN 0.437 nan 8.290 nan 0.000 0.552 66 T N -0.294 114.235 114.554 -0.041 0.000 2.746 66 T HA -0.131 4.220 4.350 0.001 0.000 0.267 66 T C 2.031 176.684 174.700 -0.077 0.000 1.039 66 T CA 1.273 63.315 62.100 -0.096 0.000 1.142 66 T CB -0.362 68.415 68.868 -0.150 0.000 0.866 66 T HN 0.405 nan 8.240 nan 0.000 0.444 67 H N 0.486 119.496 119.070 -0.100 0.000 2.357 67 H HA 0.027 4.584 4.556 0.001 0.000 0.301 67 H C 2.227 177.471 175.328 -0.139 0.000 1.082 67 H CA 1.157 57.160 56.048 -0.076 0.000 1.342 67 H CB -0.215 29.567 29.762 0.034 0.000 1.389 67 H HN 0.163 nan 8.280 nan 0.000 0.511 68 V N 1.101 121.005 119.914 -0.017 0.000 2.427 68 V HA -0.197 3.923 4.120 0.001 0.000 0.248 68 V C 2.921 178.958 176.094 -0.095 0.000 1.051 68 V CA 1.354 63.608 62.300 -0.078 0.000 1.048 68 V CB -0.952 30.797 31.823 -0.123 0.000 0.666 68 V HN 0.527 nan 8.190 nan 0.000 0.456 69 A N 0.389 123.156 122.820 -0.088 0.000 1.969 69 A HA -0.022 4.299 4.320 0.001 0.000 0.218 69 A C 2.352 179.853 177.584 -0.138 0.000 1.169 69 A CA 1.665 53.650 52.037 -0.088 0.000 0.635 69 A CB -0.905 18.049 19.000 -0.077 0.000 0.810 69 A HN 0.523 nan 8.150 nan 0.000 0.445 70 G N -1.431 107.247 108.800 -0.204 0.000 2.448 70 G HA2 -0.026 3.934 3.960 0.001 0.000 0.218 70 G HA3 -0.026 3.934 3.960 0.001 0.000 0.218 70 G C 1.433 176.195 174.900 -0.230 0.000 1.135 70 G CA 1.429 46.388 45.100 -0.234 0.000 0.784 70 G HN 0.420 nan 8.290 nan 0.000 0.543 71 T N 0.944 115.338 114.554 -0.267 0.000 2.904 71 T HA -0.065 4.286 4.350 0.001 0.000 0.267 71 T C 2.586 177.124 174.700 -0.270 0.000 1.059 71 T CA 1.058 62.968 62.100 -0.317 0.000 1.137 71 T CB -0.055 68.573 68.868 -0.400 0.000 0.879 71 T HN 0.092 nan 8.240 nan 0.000 0.467 72 V N 1.192 120.996 119.914 -0.183 0.000 2.244 72 V HA 0.006 4.127 4.120 0.001 0.000 0.244 72 V C 2.241 178.285 176.094 -0.083 0.000 1.042 72 V CA 1.808 64.043 62.300 -0.109 0.000 1.006 72 V CB -0.649 31.142 31.823 -0.053 0.000 0.641 72 V HN 0.532 nan 8.190 nan 0.000 0.446 73 A N -1.134 121.636 122.820 -0.083 0.000 2.624 73 A HA 0.718 5.039 4.320 0.001 0.000 0.287 73 A C 0.823 178.372 177.584 -0.058 0.000 1.087 73 A CA 0.379 52.383 52.037 -0.054 0.000 0.964 73 A CB -0.169 18.809 19.000 -0.037 0.000 1.231 73 A HN 0.515 nan 8.150 nan 0.000 0.551 74 A N 0.545 123.317 122.820 -0.081 0.000 2.540 74 A HA 0.452 4.773 4.320 0.001 0.000 0.239 74 A C 0.465 178.034 177.584 -0.025 0.000 1.061 74 A CA 0.120 52.120 52.037 -0.062 0.000 0.758 74 A CB -0.233 18.728 19.000 -0.065 0.000 0.991 74 A HN 0.575 nan 8.150 nan 0.000 0.502 75 L N 1.260 122.481 121.223 -0.003 0.000 2.483 75 L HA 0.078 4.419 4.340 0.001 0.000 0.275 75 L C 0.481 177.356 176.870 0.008 0.000 1.220 75 L CA -0.045 54.799 54.840 0.007 0.000 0.833 75 L CB 0.263 42.334 42.059 0.020 0.000 1.102 75 L HN 0.723 nan 8.230 nan 0.000 0.490 76 D N 1.902 122.305 120.400 0.006 0.000 2.443 76 D HA 0.265 4.905 4.640 0.001 0.000 0.221 76 D C -0.652 175.652 176.300 0.006 0.000 1.097 76 D CA -0.276 53.727 54.000 0.004 0.000 0.865 76 D CB 0.275 41.076 40.800 0.000 0.000 1.034 76 D HN 0.625 nan 8.370 nan 0.000 0.511 77 N N 0.095 118.801 118.700 0.009 0.000 3.635 77 N HA 0.197 4.938 4.740 0.001 0.000 0.347 77 N C 0.000 175.515 175.510 0.007 0.000 1.596 77 N CA -0.314 52.743 53.050 0.010 0.000 0.778 77 N CB -0.077 38.422 38.487 0.019 0.000 2.436 77 N HN -0.021 nan 8.380 nan 0.000 0.569 78 T N -3.868 110.691 114.554 0.009 0.000 3.176 78 T HA 0.386 4.737 4.350 0.001 0.000 0.263 78 T C -0.213 174.486 174.700 -0.000 0.000 1.021 78 T CA -0.029 62.073 62.100 0.003 0.000 0.905 78 T CB -0.663 68.207 68.868 0.003 0.000 1.057 78 T HN 0.576 nan 8.240 nan 0.000 0.558 79 T N -0.339 114.218 114.554 0.005 0.000 2.883 79 T HA 0.636 4.987 4.350 0.001 0.000 0.296 79 T C 0.677 175.352 174.700 -0.041 0.000 1.117 79 T CA 0.708 62.804 62.100 -0.007 0.000 1.006 79 T CB 1.134 70.028 68.868 0.043 0.000 1.191 79 T HN 0.801 nan 8.240 nan 0.000 0.508 80 G N 1.069 109.754 108.800 -0.192 0.000 2.550 80 G HA2 -0.186 3.774 3.960 0.001 0.000 0.277 80 G HA3 -0.186 3.774 3.960 0.001 0.000 0.277 80 G C 0.213 174.961 174.900 -0.253 0.000 1.190 80 G CA 0.648 45.470 45.100 -0.463 0.000 0.971 80 G HN 1.674 nan 8.290 nan 0.000 0.559 81 V N -2.678 117.193 119.914 -0.071 0.000 3.417 81 V HA 0.940 5.061 4.120 0.001 0.000 0.297 81 V C -0.044 176.046 176.094 -0.007 0.000 1.271 81 V CA -0.212 62.073 62.300 -0.025 0.000 1.012 81 V CB 1.482 33.291 31.823 -0.025 0.000 1.241 81 V HN 1.771 nan 8.190 nan 0.000 0.477 82 L N 0.741 121.957 121.223 -0.011 0.000 2.431 82 L HA 0.902 5.242 4.340 0.001 0.000 0.266 82 L C 0.236 177.082 176.870 -0.041 0.000 0.978 82 L CA 0.219 55.049 54.840 -0.016 0.000 0.822 82 L CB 1.272 43.330 42.059 -0.002 0.000 1.310 82 L HN 1.098 nan 8.230 nan 0.000 0.409 83 G N 2.677 111.448 108.800 -0.049 0.000 2.572 83 G HA2 0.414 4.375 3.960 0.001 0.000 0.261 83 G HA3 0.414 4.375 3.960 0.001 0.000 0.261 83 G C 0.753 175.620 174.900 -0.054 0.000 1.197 83 G CA -0.202 44.854 45.100 -0.075 0.000 0.870 83 G HN 0.583 nan 8.290 nan 0.000 0.548 84 V N 0.960 120.830 119.914 -0.074 0.000 2.490 84 V HA 0.050 4.171 4.120 0.001 0.000 0.250 84 V C 1.790 177.887 176.094 0.005 0.000 1.061 84 V CA 2.220 64.504 62.300 -0.027 0.000 1.064 84 V CB -0.513 31.287 31.823 -0.038 0.000 0.670 84 V HN 0.895 nan 8.190 nan 0.000 0.461 85 A N -0.166 122.652 122.820 -0.004 0.000 2.815 85 A HA 0.622 4.943 4.320 0.001 0.000 0.318 85 A C -2.090 175.499 177.584 0.008 0.000 1.186 85 A CA -0.883 51.165 52.037 0.018 0.000 0.754 85 A CB 0.798 19.816 19.000 0.030 0.000 1.151 85 A HN 0.228 nan 8.150 nan 0.000 0.452 86 P HA 0.056 nan 4.420 nan 0.000 0.240 86 P C 0.815 178.118 177.300 0.004 0.000 1.190 86 P CA 0.849 63.948 63.100 -0.001 0.000 0.781 86 P CB 0.565 32.264 31.700 -0.002 0.000 0.931 87 S N -0.412 115.298 115.700 0.016 0.000 2.568 87 S HA 0.137 4.608 4.470 0.001 0.000 0.232 87 S C 0.837 175.453 174.600 0.027 0.000 0.975 87 S CA -0.466 57.744 58.200 0.018 0.000 0.949 87 S CB -0.419 62.794 63.200 0.021 0.000 0.829 87 S HN 0.021 nan 8.310 nan 0.000 0.479 88 V N 0.620 120.552 119.914 0.030 0.000 3.139 88 V HA 0.365 4.486 4.120 0.001 0.000 0.307 88 V C 0.184 176.300 176.094 0.037 0.000 1.095 88 V CA -0.391 61.937 62.300 0.046 0.000 1.160 88 V CB 0.694 32.549 31.823 0.053 0.000 1.003 88 V HN 0.176 nan 8.190 nan 0.000 0.489 89 S N 4.296 120.041 115.700 0.074 0.000 2.439 89 S HA 0.563 5.034 4.470 0.001 0.000 0.282 89 S C -0.443 174.186 174.600 0.048 0.000 1.170 89 S CA -0.299 57.932 58.200 0.051 0.000 1.054 89 S CB 0.655 63.968 63.200 0.188 0.000 0.956 89 S HN 0.788 nan 8.310 nan 0.000 0.490 90 L N 5.136 126.274 121.223 -0.142 0.000 2.296 90 L HA 0.585 4.926 4.340 0.001 0.000 0.286 90 L C -1.640 175.052 176.870 -0.297 0.000 1.023 90 L CA -0.437 54.351 54.840 -0.087 0.000 0.812 90 L CB 0.391 42.412 42.059 -0.062 0.000 1.223 90 L HN 0.543 nan 8.230 nan 0.000 0.421 91 Y N 3.384 123.709 120.300 0.042 0.000 2.409 91 Y HA 0.727 5.278 4.550 0.002 0.000 0.343 91 Y C 0.189 176.069 175.900 -0.034 0.000 0.973 91 Y CA -0.855 57.251 58.100 0.010 0.000 1.064 91 Y CB 2.025 40.549 38.460 0.107 0.000 1.207 91 Y HN 0.701 nan 8.280 nan 0.000 0.452 92 A N 2.884 125.706 122.820 0.003 0.000 2.253 92 A HA 0.670 4.991 4.320 0.001 0.000 0.316 92 A C -1.148 176.360 177.584 -0.127 0.000 1.327 92 A CA -0.568 51.474 52.037 0.009 0.000 0.917 92 A CB -0.009 19.095 19.000 0.174 0.000 1.162 92 A HN 0.534 nan 8.150 nan 0.000 0.535 93 V N 4.044 123.921 119.914 -0.062 0.000 2.266 93 V HA 0.218 4.338 4.120 0.001 0.000 0.271 93 V C 0.316 176.418 176.094 0.013 0.000 1.032 93 V CA -0.590 61.639 62.300 -0.119 0.000 0.806 93 V CB 0.834 32.642 31.823 -0.024 0.000 1.052 93 V HN 0.892 nan 8.190 nan 0.000 0.449 94 K N 3.577 123.968 120.400 -0.015 0.000 2.315 94 K HA 0.284 4.605 4.320 0.001 0.000 0.291 94 K C 0.729 177.381 176.600 0.085 0.000 1.074 94 K CA -0.063 56.241 56.287 0.030 0.000 0.936 94 K CB 1.014 33.510 32.500 -0.005 0.000 1.049 94 K HN 0.603 nan 8.250 nan 0.000 0.471 95 V N 2.765 122.742 119.914 0.105 0.000 3.605 95 V HA 0.310 4.431 4.120 0.001 0.000 0.284 95 V C -0.066 176.066 176.094 0.063 0.000 1.386 95 V CA -0.237 62.139 62.300 0.127 0.000 1.053 95 V CB -0.197 31.702 31.823 0.126 0.000 0.857 95 V HN 0.495 nan 8.190 nan 0.000 0.436 96 L N 2.600 123.844 121.223 0.034 0.000 2.354 96 L HA 0.582 4.923 4.340 0.001 0.000 0.269 96 L C -0.085 176.779 176.870 -0.010 0.000 1.005 96 L CA -0.754 54.084 54.840 -0.003 0.000 0.819 96 L CB 1.957 44.000 42.059 -0.026 0.000 1.311 96 L HN 0.390 nan 8.230 nan 0.000 0.423 97 N N -0.366 118.321 118.700 -0.023 0.000 2.364 97 N HA 0.046 4.787 4.740 0.001 0.000 0.264 97 N C 0.868 176.357 175.510 -0.034 0.000 1.263 97 N CA -0.088 52.946 53.050 -0.026 0.000 0.959 97 N CB 0.431 38.901 38.487 -0.027 0.000 1.204 97 N HN 0.594 nan 8.380 nan 0.000 0.550 98 S N -1.515 114.165 115.700 -0.033 0.000 2.442 98 S HA -0.117 4.354 4.470 0.001 0.000 0.236 98 S C 1.135 175.712 174.600 -0.037 0.000 1.007 98 S CA 0.801 58.980 58.200 -0.035 0.000 0.965 98 S CB -0.804 62.376 63.200 -0.035 0.000 0.773 98 S HN 0.529 nan 8.310 nan 0.000 0.504 99 S N 0.708 116.384 115.700 -0.041 0.000 2.603 99 S HA 0.420 4.891 4.470 0.001 0.000 0.220 99 S C 1.481 176.043 174.600 -0.064 0.000 0.967 99 S CA 0.353 58.527 58.200 -0.044 0.000 0.920 99 S CB -0.254 62.922 63.200 -0.040 0.000 0.773 99 S HN 1.098 nan 8.310 nan 0.000 0.529 100 G N 1.947 110.701 108.800 -0.076 0.000 2.148 100 G HA2 -0.266 3.694 3.960 0.001 0.000 0.254 100 G HA3 -0.266 3.694 3.960 0.001 0.000 0.254 100 G C 0.168 174.995 174.900 -0.121 0.000 0.981 100 G CA 0.401 45.426 45.100 -0.124 0.000 0.670 100 G HN 0.874 nan 8.290 nan 0.000 0.528 101 S N -1.356 114.291 115.700 -0.089 0.000 2.709 101 S HA 1.004 5.475 4.470 0.001 0.000 0.302 101 S C 0.120 174.673 174.600 -0.079 0.000 1.127 101 S CA 0.255 58.401 58.200 -0.091 0.000 0.905 101 S CB 2.842 65.990 63.200 -0.087 0.000 1.151 101 S HN 1.915 nan 8.310 nan 0.000 0.510 102 G N 0.136 108.877 108.800 -0.098 0.000 2.606 102 G HA2 0.595 4.556 3.960 0.001 0.000 0.300 102 G HA3 0.595 4.556 3.960 0.001 0.000 0.300 102 G C -0.987 173.831 174.900 -0.136 0.000 1.360 102 G CA -0.229 44.822 45.100 -0.082 0.000 0.783 102 G HN 1.457 nan 8.290 nan 0.000 0.484 103 S N -1.058 114.586 115.700 -0.094 0.000 2.565 103 S HA 0.448 4.919 4.470 0.001 0.000 0.290 103 S C 0.631 175.178 174.600 -0.088 0.000 1.150 103 S CA -0.534 57.601 58.200 -0.108 0.000 1.058 103 S CB 1.369 64.559 63.200 -0.018 0.000 1.032 103 S HN 0.465 nan 8.310 nan 0.000 0.510 104 Y N 2.040 122.347 120.300 0.011 0.000 2.256 104 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 104 Y C 3.005 178.905 175.900 -0.000 0.000 1.155 104 Y CA 1.561 59.667 58.100 0.010 0.000 1.203 104 Y CB -0.895 37.567 38.460 0.004 0.000 0.980 104 Y HN 0.896 nan 8.280 nan 0.000 0.530 105 S N -1.646 114.138 115.700 0.141 0.000 2.461 105 S HA 0.008 4.479 4.470 0.001 0.000 0.228 105 S C 2.337 176.953 174.600 0.028 0.000 1.005 105 S CA 0.648 58.889 58.200 0.067 0.000 0.942 105 S CB -0.777 62.457 63.200 0.056 0.000 0.776 105 S HN 0.388 nan 8.310 nan 0.000 0.514 106 G N 2.037 110.864 108.800 0.046 0.000 2.403 106 G HA2 0.069 4.030 3.960 0.001 0.000 0.216 106 G HA3 0.069 4.030 3.960 0.001 0.000 0.216 106 G C 1.350 176.260 174.900 0.016 0.000 1.154 106 G CA 0.647 45.783 45.100 0.061 0.000 0.784 106 G HN 0.556 nan 8.290 nan 0.000 0.538 107 I N 0.425 121.018 120.570 0.038 0.000 2.252 107 I HA -0.110 4.061 4.170 0.001 0.000 0.245 107 I C 2.695 178.812 176.117 0.002 0.000 1.102 107 I CA 0.360 61.688 61.300 0.047 0.000 1.385 107 I CB -0.310 37.750 38.000 0.101 0.000 1.064 107 I HN -0.017 nan 8.210 nan 0.000 0.414 108 V N 0.538 120.455 119.914 0.005 0.000 2.343 108 V HA -0.261 3.860 4.120 0.001 0.000 0.247 108 V C 2.537 178.551 176.094 -0.134 0.000 1.051 108 V CA 2.215 64.497 62.300 -0.030 0.000 1.036 108 V CB -0.538 31.278 31.823 -0.012 0.000 0.654 108 V HN 0.396 nan 8.190 nan 0.000 0.451 109 S N 0.504 116.046 115.700 -0.264 0.000 2.399 109 S HA -0.106 4.365 4.470 0.001 0.000 0.231 109 S C 2.024 176.155 174.600 -0.782 0.000 1.022 109 S CA 1.232 59.094 58.200 -0.562 0.000 0.983 109 S CB -0.519 62.158 63.200 -0.872 0.000 0.803 109 S HN 0.695 nan 8.310 nan 0.000 0.480 110 G N 1.625 110.091 108.800 -0.555 0.000 2.403 110 G HA2 -0.049 3.912 3.960 0.001 0.000 0.216 110 G HA3 -0.049 3.912 3.960 0.001 0.000 0.216 110 G C 1.309 176.246 174.900 0.063 0.000 1.154 110 G CA 0.357 45.371 45.100 -0.144 0.000 0.784 110 G HN 0.495 nan 8.290 nan 0.000 0.538 111 I N 0.505 121.082 120.570 0.012 0.000 2.315 111 I HA -0.112 4.059 4.170 0.001 0.000 0.248 111 I C 2.694 178.827 176.117 0.027 0.000 1.117 111 I CA 1.001 62.329 61.300 0.047 0.000 1.404 111 I CB -0.217 37.802 38.000 0.032 0.000 1.071 111 I HN 0.242 nan 8.210 nan 0.000 0.419 112 E N 0.123 120.310 120.200 -0.022 0.000 2.031 112 E HA -0.285 4.066 4.350 0.001 0.000 0.193 112 E C 1.926 178.534 176.600 0.013 0.000 0.994 112 E CA 1.706 58.089 56.400 -0.027 0.000 0.800 112 E CB -0.307 29.357 29.700 -0.061 0.000 0.752 112 E HN 0.525 nan 8.360 nan 0.000 0.447 113 W N 1.558 122.802 121.300 -0.093 0.000 2.325 113 W HA -0.254 4.407 4.660 0.002 0.000 0.299 113 W C 2.324 178.833 176.519 -0.017 0.000 1.215 113 W CA 2.216 59.564 57.345 0.006 0.000 1.244 113 W CB -0.234 29.320 29.460 0.157 0.000 1.140 113 W HN 0.057 nan 8.180 nan 0.000 0.523 114 A N -0.574 122.358 122.820 0.188 0.000 1.902 114 A HA -0.196 4.125 4.320 0.001 0.000 0.217 114 A C 1.888 179.375 177.584 -0.162 0.000 1.181 114 A CA 2.375 54.433 52.037 0.036 0.000 0.623 114 A CB -1.327 17.772 19.000 0.165 0.000 0.818 114 A HN 0.310 nan 8.150 nan 0.000 0.443 115 T N -0.524 113.970 114.554 -0.101 0.000 2.821 115 T HA -0.083 4.268 4.350 0.001 0.000 0.267 115 T C 1.804 176.402 174.700 -0.171 0.000 1.046 115 T CA 1.866 63.902 62.100 -0.106 0.000 1.139 115 T CB -0.352 68.481 68.868 -0.058 0.000 0.871 115 T HN 0.506 nan 8.240 nan 0.000 0.454 116 T N 1.786 116.199 114.554 -0.236 0.000 3.054 116 T HA 0.075 4.426 4.350 0.001 0.000 0.259 116 T C 1.399 175.873 174.700 -0.377 0.000 1.092 116 T CA 0.421 62.362 62.100 -0.264 0.000 1.121 116 T CB -0.005 68.730 68.868 -0.220 0.000 0.912 116 T HN 0.319 nan 8.240 nan 0.000 0.489 117 N N 0.578 118.927 118.700 -0.585 0.000 2.273 117 N HA 0.230 4.971 4.740 0.001 0.000 0.231 117 N C 0.981 176.192 175.510 -0.499 0.000 1.134 117 N CA 0.317 52.961 53.050 -0.676 0.000 0.856 117 N CB 1.148 38.836 38.487 -1.332 0.000 1.068 117 N HN 0.464 nan 8.380 nan 0.000 0.510 118 G N 1.202 109.795 108.800 -0.346 0.000 2.132 118 G HA2 -0.224 3.737 3.960 0.001 0.000 0.228 118 G HA3 -0.224 3.737 3.960 0.001 0.000 0.228 118 G C 0.208 174.977 174.900 -0.217 0.000 1.000 118 G CA -0.312 44.650 45.100 -0.230 0.000 0.693 118 G HN 0.100 nan 8.290 nan 0.000 0.515 119 M N 0.719 120.180 119.600 -0.232 0.000 2.245 119 M HA 0.229 4.709 4.480 0.001 0.000 0.344 119 M C 1.034 177.305 176.300 -0.049 0.000 1.170 119 M CA 0.161 55.383 55.300 -0.131 0.000 1.135 119 M CB 0.309 32.867 32.600 -0.070 0.000 1.574 119 M HN 0.087 nan 8.290 nan 0.000 0.452 120 D N 1.273 121.669 120.400 -0.006 0.000 2.240 120 D HA 0.106 4.747 4.640 0.001 0.000 0.206 120 D C 0.053 176.381 176.300 0.046 0.000 0.963 120 D CA 0.966 54.978 54.000 0.021 0.000 0.863 120 D CB 0.702 41.522 40.800 0.034 0.000 0.973 120 D HN 0.313 nan 8.370 nan 0.000 0.501 121 V N 2.606 122.555 119.914 0.058 0.000 2.686 121 V HA 0.332 4.453 4.120 0.001 0.000 0.306 121 V C -0.240 175.904 176.094 0.083 0.000 1.065 121 V CA -0.961 61.383 62.300 0.073 0.000 0.894 121 V CB 2.610 34.477 31.823 0.074 0.000 1.004 121 V HN -0.003 nan 8.190 nan 0.000 0.424 122 I N 1.016 121.635 120.570 0.082 0.000 2.406 122 I HA 0.619 4.790 4.170 0.001 0.000 0.290 122 I C -0.612 175.555 176.117 0.083 0.000 0.999 122 I CA -0.386 60.969 61.300 0.092 0.000 1.124 122 I CB 1.859 39.917 38.000 0.096 0.000 1.289 122 I HN 0.623 nan 8.210 nan 0.000 0.441 123 N N 7.491 126.244 118.700 0.088 0.000 2.408 123 N HA 0.470 5.211 4.740 0.001 0.000 0.280 123 N C -1.492 174.073 175.510 0.091 0.000 1.002 123 N CA -0.520 52.578 53.050 0.080 0.000 0.907 123 N CB 1.919 40.447 38.487 0.068 0.000 1.161 123 N HN 0.740 nan 8.380 nan 0.000 0.488 124 M N 2.433 122.088 119.600 0.091 0.000 1.987 124 M HA 0.145 4.626 4.480 0.001 0.000 0.298 124 M C -0.171 176.194 176.300 0.108 0.000 0.892 124 M CA -0.422 54.939 55.300 0.102 0.000 0.885 124 M CB 1.225 33.884 32.600 0.098 0.000 1.469 124 M HN 0.307 nan 8.290 nan 0.000 0.389 125 S N 4.686 120.472 115.700 0.143 0.000 4.183 125 S HA 0.400 4.871 4.470 0.001 0.000 0.195 125 S C -0.497 174.215 174.600 0.186 0.000 1.421 125 S CA -0.389 57.924 58.200 0.189 0.000 0.920 125 S CB -1.008 62.334 63.200 0.236 0.000 1.525 125 S HN 0.551 nan 8.310 nan 0.000 0.447 126 L N -1.978 119.308 121.223 0.105 0.000 2.775 126 L HA 1.058 5.399 4.340 0.001 0.000 0.263 126 L C -0.504 176.396 176.870 0.049 0.000 1.017 126 L CA -0.722 54.147 54.840 0.049 0.000 0.891 126 L CB 1.127 43.205 42.059 0.031 0.000 1.482 126 L HN 0.155 nan 8.230 nan 0.000 0.410 127 G N -1.416 107.402 108.800 0.031 0.000 2.489 127 G HA2 0.720 4.680 3.960 0.001 0.000 0.291 127 G HA3 0.720 4.680 3.960 0.001 0.000 0.291 127 G C -1.410 173.523 174.900 0.054 0.000 1.487 127 G CA -0.092 45.040 45.100 0.054 0.000 0.795 127 G HN 1.163 nan 8.290 nan 0.000 0.513 128 G N -1.660 107.210 108.800 0.117 0.000 2.725 128 G HA2 0.723 4.684 3.960 0.001 0.000 0.288 128 G HA3 0.723 4.684 3.960 0.001 0.000 0.288 128 G C 0.761 175.783 174.900 0.202 0.000 1.399 128 G CA 0.392 45.566 45.100 0.122 0.000 0.859 128 G HN 1.585 nan 8.290 nan 0.000 0.479 129 A N -0.529 122.388 122.820 0.162 0.000 2.015 129 A HA 0.152 4.473 4.320 0.001 0.000 0.219 129 A C 2.379 180.124 177.584 0.268 0.000 1.163 129 A CA 2.732 54.873 52.037 0.174 0.000 0.646 129 A CB -0.398 18.660 19.000 0.095 0.000 0.806 129 A HN 1.396 nan 8.150 nan 0.000 0.448 130 S N -2.119 113.702 115.700 0.202 0.000 2.591 130 S HA 0.463 4.934 4.470 0.001 0.000 0.235 130 S C 1.238 175.456 174.600 -0.638 0.000 1.074 130 S CA 1.182 59.350 58.200 -0.053 0.000 0.925 130 S CB -0.745 62.460 63.200 0.008 0.000 0.818 130 S HN 2.069 nan 8.310 nan 0.000 0.535 131 G N 0.798 109.346 108.800 -0.420 0.000 2.860 131 G HA2 0.130 4.091 3.960 0.001 0.000 0.553 131 G HA3 0.130 4.091 3.960 0.001 0.000 0.553 131 G C -0.351 174.091 174.900 -0.764 0.000 1.439 131 G CA -0.082 44.599 45.100 -0.698 0.000 0.879 131 G HN 1.858 nan 8.290 nan 0.000 0.545 132 S N -1.983 113.364 115.700 -0.589 0.000 2.556 132 S HA 0.703 5.174 4.470 0.001 0.000 0.271 132 S C 0.789 175.244 174.600 -0.241 0.000 1.135 132 S CA 0.843 58.745 58.200 -0.495 0.000 0.858 132 S CB 1.724 64.477 63.200 -0.746 0.000 1.114 132 S HN 1.717 nan 8.310 nan 0.000 0.468 133 T N 1.517 115.957 114.554 -0.191 0.000 2.867 133 T HA 0.033 4.384 4.350 0.001 0.000 0.268 133 T C 1.977 176.591 174.700 -0.143 0.000 1.057 133 T CA 1.937 63.948 62.100 -0.148 0.000 1.136 133 T CB -0.861 67.942 68.868 -0.109 0.000 0.874 133 T HN 0.890 nan 8.240 nan 0.000 0.466 134 A N 0.695 123.440 122.820 -0.124 0.000 1.933 134 A HA 0.022 4.343 4.320 0.001 0.000 0.218 134 A C 2.284 179.811 177.584 -0.093 0.000 1.175 134 A CA 1.578 53.560 52.037 -0.092 0.000 0.628 134 A CB -0.589 18.377 19.000 -0.058 0.000 0.814 134 A HN 0.586 nan 8.150 nan 0.000 0.444 135 M N -1.072 118.464 119.600 -0.106 0.000 2.288 135 M HA -0.059 4.422 4.480 0.001 0.000 0.266 135 M C 2.125 178.332 176.300 -0.154 0.000 1.072 135 M CA 1.708 56.982 55.300 -0.043 0.000 1.132 135 M CB -0.099 32.536 32.600 0.059 0.000 1.386 135 M HN 0.446 nan 8.290 nan 0.000 0.432 136 K N 0.009 120.190 120.400 -0.365 0.000 2.032 136 K HA -0.268 4.052 4.320 0.001 0.000 0.209 136 K C 2.022 178.403 176.600 -0.364 0.000 1.048 136 K CA 1.970 57.808 56.287 -0.749 0.000 0.927 136 K CB -0.213 31.823 32.500 -0.774 0.000 0.712 136 K HN 0.421 nan 8.250 nan 0.000 0.441 137 Q N -0.249 119.415 119.800 -0.227 0.000 2.061 137 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 137 Q C 1.929 177.870 176.000 -0.097 0.000 0.984 137 Q CA 1.862 57.584 55.803 -0.135 0.000 0.846 137 Q CB -0.205 28.474 28.738 -0.097 0.000 0.902 137 Q HN 0.457 nan 8.270 nan 0.000 0.421 138 A N 0.092 122.861 122.820 -0.085 0.000 1.933 138 A HA -0.148 4.173 4.320 0.001 0.000 0.218 138 A C 2.166 179.736 177.584 -0.023 0.000 1.175 138 A CA 1.685 53.696 52.037 -0.044 0.000 0.628 138 A CB -0.922 18.060 19.000 -0.030 0.000 0.814 138 A HN 0.445 nan 8.150 nan 0.000 0.444 139 V N -1.717 118.175 119.914 -0.036 0.000 2.427 139 V HA -0.188 3.933 4.120 0.001 0.000 0.248 139 V C 1.774 177.881 176.094 0.022 0.000 1.051 139 V CA 2.285 64.589 62.300 0.006 0.000 1.048 139 V CB -1.061 30.780 31.823 0.030 0.000 0.666 139 V HN 0.361 nan 8.190 nan 0.000 0.456 140 D N 1.137 121.521 120.400 -0.027 0.000 2.123 140 D HA -0.159 4.482 4.640 0.001 0.000 0.196 140 D C 2.126 178.458 176.300 0.053 0.000 0.992 140 D CA 2.029 56.048 54.000 0.032 0.000 0.833 140 D CB -0.544 40.239 40.800 -0.028 0.000 0.954 140 D HN 0.689 nan 8.370 nan 0.000 0.455 141 N N 0.168 118.874 118.700 0.011 0.000 2.106 141 N HA -0.085 4.656 4.740 0.001 0.000 0.188 141 N C 1.842 177.367 175.510 0.025 0.000 1.029 141 N CA 0.925 53.977 53.050 0.003 0.000 0.848 141 N CB 0.007 38.483 38.487 -0.018 0.000 1.007 141 N HN 0.073 nan 8.380 nan 0.000 0.423 142 A N 0.846 123.692 122.820 0.043 0.000 1.883 142 A HA -0.230 4.091 4.320 0.001 0.000 0.217 142 A C 1.970 179.624 177.584 0.117 0.000 1.186 142 A CA 1.228 53.300 52.037 0.058 0.000 0.624 142 A CB -1.110 17.926 19.000 0.059 0.000 0.822 142 A HN 0.537 nan 8.150 nan 0.000 0.444 143 Y N 0.191 120.484 120.300 -0.011 0.000 2.200 143 Y HA -0.086 4.465 4.550 0.002 0.000 0.290 143 Y C 2.650 178.542 175.900 -0.013 0.000 1.137 143 Y CA 1.181 59.278 58.100 -0.006 0.000 1.163 143 Y CB -0.205 38.256 38.460 0.002 0.000 0.988 143 Y HN 0.348 nan 8.280 nan 0.000 0.518 144 A N 0.681 123.490 122.820 -0.018 0.000 1.978 144 A HA -0.213 4.108 4.320 0.001 0.000 0.220 144 A C 2.237 179.765 177.584 -0.094 0.000 1.170 144 A CA 1.471 53.441 52.037 -0.110 0.000 0.636 144 A CB -0.702 18.266 19.000 -0.054 0.000 0.810 144 A HN 0.466 nan 8.150 nan 0.000 0.448 145 R N -0.949 119.523 120.500 -0.047 0.000 2.193 145 R HA -0.062 4.279 4.340 0.001 0.000 0.229 145 R C 1.143 177.411 176.300 -0.053 0.000 1.110 145 R CA 0.996 57.068 56.100 -0.047 0.000 0.988 145 R CB -0.404 29.873 30.300 -0.038 0.000 0.871 145 R HN 0.874 nan 8.270 nan 0.000 0.458 146 G N 0.089 108.855 108.800 -0.058 0.000 2.141 146 G HA2 -0.188 3.773 3.960 0.001 0.000 0.195 146 G HA3 -0.188 3.773 3.960 0.001 0.000 0.195 146 G C -0.301 174.607 174.900 0.014 0.000 1.012 146 G CA 0.010 45.081 45.100 -0.048 0.000 0.696 146 G HN 0.139 nan 8.290 nan 0.000 0.508 147 V N 0.797 120.748 119.914 0.062 0.000 2.439 147 V HA 0.536 4.657 4.120 0.001 0.000 0.282 147 V C 0.950 177.153 176.094 0.183 0.000 1.039 147 V CA -0.856 61.501 62.300 0.094 0.000 0.913 147 V CB 1.857 33.723 31.823 0.071 0.000 0.983 147 V HN 0.275 nan 8.190 nan 0.000 0.460 148 V N 6.003 126.002 119.914 0.141 0.000 2.427 148 V HA 0.222 4.343 4.120 0.001 0.000 0.268 148 V C 0.090 176.237 176.094 0.089 0.000 1.046 148 V CA -0.200 62.188 62.300 0.146 0.000 0.970 148 V CB 1.160 33.047 31.823 0.106 0.000 1.001 148 V HN 0.626 nan 8.190 nan 0.000 0.476 149 V N 6.314 126.254 119.914 0.045 0.000 2.384 149 V HA 0.503 4.623 4.120 0.001 0.000 0.287 149 V C -0.109 175.984 176.094 -0.002 0.000 1.020 149 V CA -0.507 61.807 62.300 0.023 0.000 0.850 149 V CB 1.671 33.499 31.823 0.009 0.000 0.987 149 V HN 0.601 nan 8.190 nan 0.000 0.436 150 V N 3.435 123.368 119.914 0.031 0.000 2.604 150 V HA 0.970 5.091 4.120 0.001 0.000 0.305 150 V C 0.135 176.256 176.094 0.044 0.000 1.043 150 V CA -0.441 61.878 62.300 0.032 0.000 0.888 150 V CB 1.700 33.551 31.823 0.047 0.000 0.995 150 V HN 1.056 nan 8.190 nan 0.000 0.429 151 A N 2.790 125.632 122.820 0.036 0.000 2.549 151 A HA 0.907 5.228 4.320 0.001 0.000 0.297 151 A C -0.217 177.390 177.584 0.038 0.000 1.061 151 A CA -0.308 51.756 52.037 0.045 0.000 0.690 151 A CB 1.570 20.594 19.000 0.040 0.000 1.287 151 A HN 1.618 nan 8.150 nan 0.000 0.402 152 A N 0.776 123.629 122.820 0.056 0.000 2.522 152 A HA 0.486 4.807 4.320 0.001 0.000 0.256 152 A C 1.330 178.927 177.584 0.021 0.000 1.086 152 A CA 0.474 52.546 52.037 0.059 0.000 0.763 152 A CB -0.230 18.823 19.000 0.088 0.000 1.024 152 A HN 2.167 nan 8.150 nan 0.000 0.502 153 A N 2.723 125.546 122.820 0.005 0.000 2.121 153 A HA 0.451 4.772 4.320 0.001 0.000 0.218 153 A C 1.421 178.975 177.584 -0.051 0.000 1.154 153 A CA 1.487 53.496 52.037 -0.048 0.000 0.679 153 A CB -0.717 18.244 19.000 -0.064 0.000 0.795 153 A HN 2.758 nan 8.150 nan 0.000 0.458 154 G N -1.701 107.102 108.800 0.004 0.000 2.406 154 G HA2 0.071 4.032 3.960 0.001 0.000 0.680 154 G HA3 0.071 4.032 3.960 0.001 0.000 0.680 154 G C -0.820 174.123 174.900 0.071 0.000 1.338 154 G CA -0.310 44.798 45.100 0.014 0.000 0.941 154 G HN 0.130 nan 8.290 nan 0.000 0.633 155 N N 0.043 118.788 118.700 0.076 0.000 2.458 155 N HA 0.301 5.041 4.740 0.001 0.000 0.274 155 N C 1.075 176.650 175.510 0.108 0.000 1.242 155 N CA 0.255 53.390 53.050 0.142 0.000 0.904 155 N CB 1.119 39.623 38.487 0.030 0.000 1.206 155 N HN 0.364 nan 8.380 nan 0.000 0.510 156 S N -0.464 115.276 115.700 0.066 0.000 2.577 156 S HA 0.301 4.772 4.470 0.001 0.000 0.219 156 S C 1.221 175.848 174.600 0.045 0.000 0.962 156 S CA 0.067 58.291 58.200 0.041 0.000 0.921 156 S CB 0.138 63.343 63.200 0.009 0.000 0.789 156 S HN 0.650 nan 8.310 nan 0.000 0.497 157 G N 2.917 111.756 108.800 0.066 0.000 2.641 157 G HA2 -0.263 3.698 3.960 0.001 0.000 0.254 157 G HA3 -0.263 3.698 3.960 0.001 0.000 0.254 157 G C -0.525 174.396 174.900 0.034 0.000 1.315 157 G CA -0.077 45.056 45.100 0.054 0.000 0.907 157 G HN 0.625 nan 8.290 nan 0.000 0.572 158 N N -1.237 117.502 118.700 0.065 0.000 2.265 158 N HA 0.665 5.406 4.740 0.001 0.000 0.300 158 N C -0.899 174.670 175.510 0.098 0.000 1.148 158 N CA -0.086 53.023 53.050 0.100 0.000 0.772 158 N CB 2.317 40.929 38.487 0.207 0.000 1.434 158 N HN 1.495 nan 8.380 nan 0.000 0.481 159 S N -0.579 115.182 115.700 0.102 0.000 2.511 159 S HA 0.559 5.030 4.470 0.001 0.000 0.233 159 S C 0.570 175.218 174.600 0.080 0.000 1.104 159 S CA -0.105 58.143 58.200 0.080 0.000 1.129 159 S CB 0.573 63.806 63.200 0.054 0.000 1.159 159 S HN 1.302 nan 8.310 nan 0.000 0.451 160 G N 2.899 111.745 108.800 0.078 0.000 2.596 160 G HA2 -0.309 3.652 3.960 0.001 0.000 0.295 160 G HA3 -0.309 3.652 3.960 0.001 0.000 0.295 160 G C 0.784 175.698 174.900 0.024 0.000 1.240 160 G CA 0.239 45.364 45.100 0.042 0.000 0.985 160 G HN 1.422 nan 8.290 nan 0.000 0.555 161 S N 0.976 116.663 115.700 -0.022 0.000 2.660 161 S HA 0.380 4.850 4.470 0.001 0.000 0.227 161 S C 0.991 175.673 174.600 0.138 0.000 0.948 161 S CA 1.052 59.203 58.200 -0.081 0.000 0.948 161 S CB -0.471 62.642 63.200 -0.144 0.000 0.779 161 S HN 0.787 nan 8.310 nan 0.000 0.487 162 T N 3.242 117.888 114.554 0.154 0.000 2.916 162 T HA 0.069 4.420 4.350 0.001 0.000 0.303 162 T C 0.105 174.891 174.700 0.143 0.000 1.025 162 T CA -0.161 62.017 62.100 0.130 0.000 1.142 162 T CB 0.320 69.230 68.868 0.070 0.000 0.947 162 T HN 0.230 nan 8.240 nan 0.000 0.544 163 N N 2.058 120.793 118.700 0.058 0.000 2.422 163 N HA 0.083 4.824 4.740 0.001 0.000 0.264 163 N C 0.762 176.214 175.510 -0.098 0.000 1.063 163 N CA -0.196 52.808 53.050 -0.077 0.000 0.959 163 N CB 1.019 39.470 38.487 -0.060 0.000 1.087 163 N HN 0.741 nan 8.380 nan 0.000 0.483 164 T N 0.736 115.192 114.554 -0.164 0.000 3.132 164 T HA 0.332 4.683 4.350 0.001 0.000 0.274 164 T C 0.960 175.576 174.700 -0.141 0.000 1.011 164 T CA -0.318 61.713 62.100 -0.115 0.000 0.899 164 T CB -0.403 68.422 68.868 -0.072 0.000 1.089 164 T HN 0.343 nan 8.240 nan 0.000 0.543 165 I N 2.405 122.852 120.570 -0.205 0.000 2.588 165 I HA 0.479 4.650 4.170 0.001 0.000 0.283 165 I C 1.336 177.281 176.117 -0.287 0.000 1.119 165 I CA -0.358 60.802 61.300 -0.234 0.000 1.419 165 I CB 0.763 38.597 38.000 -0.276 0.000 1.394 165 I HN 0.325 nan 8.210 nan 0.000 0.562 166 G N 4.802 113.451 108.800 -0.251 0.000 2.568 166 G HA2 0.441 4.401 3.960 0.001 0.000 0.293 166 G HA3 0.441 4.401 3.960 0.001 0.000 0.293 166 G C -1.367 173.232 174.900 -0.501 0.000 1.347 166 G CA -0.397 44.549 45.100 -0.257 0.000 1.039 166 G HN 0.422 nan 8.290 nan 0.000 0.523 167 Y N -0.100 120.117 120.300 -0.139 0.000 2.330 167 Y HA 0.367 4.918 4.550 0.001 0.000 0.336 167 Y C -1.331 174.540 175.900 -0.049 0.000 1.036 167 Y CA -1.951 56.018 58.100 -0.219 0.000 1.125 167 Y CB 2.711 41.016 38.460 -0.259 0.000 1.194 167 Y HN 0.278 nan 8.280 nan 0.000 0.469 168 P HA 0.122 nan 4.420 nan 0.000 0.267 168 P C 0.911 178.178 177.300 -0.055 0.000 1.289 168 P CA 0.462 63.623 63.100 0.102 0.000 0.866 168 P CB 0.489 32.359 31.700 0.283 0.000 1.309 169 A N 1.155 123.910 122.820 -0.108 0.000 2.024 169 A HA -0.191 4.130 4.320 0.001 0.000 0.220 169 A C 2.253 179.711 177.584 -0.210 0.000 1.164 169 A CA 1.568 53.531 52.037 -0.123 0.000 0.643 169 A CB -1.025 17.902 19.000 -0.120 0.000 0.806 169 A HN 0.114 nan 8.150 nan 0.000 0.451 170 K N -1.592 118.542 120.400 -0.443 0.000 2.365 170 K HA -0.044 4.277 4.320 0.001 0.000 0.199 170 K C -0.543 175.937 176.600 -0.201 0.000 1.045 170 K CA 0.087 56.086 56.287 -0.481 0.000 0.962 170 K CB -0.134 31.762 32.500 -1.007 0.000 0.759 170 K HN 0.497 nan 8.250 nan 0.000 0.469 171 Y N 1.545 121.830 120.300 -0.026 0.000 2.425 171 Y HA -0.063 4.488 4.550 0.002 0.000 0.331 171 Y C 1.116 176.993 175.900 -0.037 0.000 1.157 171 Y CA -0.545 57.567 58.100 0.021 0.000 1.372 171 Y CB 0.513 39.006 38.460 0.055 0.000 1.253 171 Y HN 0.008 nan 8.280 nan 0.000 0.536 172 D N 0.369 120.863 120.400 0.158 0.000 2.264 172 D HA -0.130 4.511 4.640 0.001 0.000 0.208 172 D C 1.713 177.989 176.300 -0.040 0.000 0.966 172 D CA 1.476 55.505 54.000 0.049 0.000 0.864 172 D CB -0.066 40.773 40.800 0.065 0.000 0.933 172 D HN 0.551 nan 8.370 nan 0.000 0.499 173 S N -0.805 114.855 115.700 -0.066 0.000 2.593 173 S HA 0.102 4.572 4.470 0.001 0.000 0.217 173 S C 0.687 175.019 174.600 -0.446 0.000 0.966 173 S CA -0.357 57.636 58.200 -0.345 0.000 0.914 173 S CB 0.337 63.469 63.200 -0.113 0.000 0.776 173 S HN -0.108 nan 8.310 nan 0.000 0.523 174 V N 2.342 122.153 119.914 -0.171 0.000 2.495 174 V HA 0.443 4.564 4.120 0.001 0.000 0.298 174 V C -0.202 175.835 176.094 -0.096 0.000 1.031 174 V CA -1.029 61.205 62.300 -0.111 0.000 0.871 174 V CB 1.540 33.373 31.823 0.017 0.000 0.988 174 V HN 0.364 nan 8.190 nan 0.000 0.432 175 I N 4.091 124.610 120.570 -0.085 0.000 2.436 175 I HA 0.369 4.540 4.170 0.001 0.000 0.289 175 I C 0.848 176.948 176.117 -0.028 0.000 1.083 175 I CA 0.237 61.507 61.300 -0.049 0.000 1.372 175 I CB 0.861 38.847 38.000 -0.023 0.000 1.408 175 I HN 0.719 nan 8.210 nan 0.000 0.516 176 A N 7.387 130.184 122.820 -0.039 0.000 2.302 176 A HA 0.561 4.882 4.320 0.001 0.000 0.295 176 A C -0.241 177.327 177.584 -0.026 0.000 1.235 176 A CA -0.398 51.612 52.037 -0.045 0.000 0.876 176 A CB 0.304 19.252 19.000 -0.086 0.000 1.133 176 A HN 0.500 nan 8.150 nan 0.000 0.533 177 V N 3.508 123.420 119.914 -0.003 0.000 2.370 177 V HA 0.580 4.701 4.120 0.001 0.000 0.283 177 V C 1.073 177.178 176.094 0.018 0.000 1.023 177 V CA -0.073 62.239 62.300 0.020 0.000 0.857 177 V CB 1.082 32.935 31.823 0.050 0.000 0.985 177 V HN 1.047 nan 8.190 nan 0.000 0.443 178 G N 3.060 111.862 108.800 0.004 0.000 2.557 178 G HA2 0.682 4.643 3.960 0.001 0.000 0.292 178 G HA3 0.682 4.643 3.960 0.001 0.000 0.292 178 G C -0.455 174.455 174.900 0.017 0.000 1.237 178 G CA -0.187 44.907 45.100 -0.009 0.000 0.978 178 G HN 1.097 nan 8.290 nan 0.000 0.498 179 A N -0.639 122.173 122.820 -0.014 0.000 2.330 179 A HA 0.688 5.009 4.320 0.001 0.000 0.313 179 A C 0.051 177.587 177.584 -0.080 0.000 1.124 179 A CA -0.408 51.627 52.037 -0.002 0.000 0.774 179 A CB 1.290 20.362 19.000 0.120 0.000 1.198 179 A HN 1.765 nan 8.150 nan 0.000 0.465 180 V N 0.203 120.112 119.914 -0.010 0.000 3.211 180 V HA 0.868 4.989 4.120 0.001 0.000 0.319 180 V C -0.175 175.947 176.094 0.047 0.000 1.096 180 V CA -0.500 61.803 62.300 0.004 0.000 1.029 180 V CB 1.498 33.351 31.823 0.051 0.000 1.137 180 V HN 0.934 nan 8.190 nan 0.000 0.453 181 D N -0.165 120.253 120.400 0.030 0.000 2.616 181 D HA 0.342 4.983 4.640 0.001 0.000 0.260 181 D C 1.236 177.520 176.300 -0.028 0.000 1.158 181 D CA 0.106 54.132 54.000 0.043 0.000 1.085 181 D CB 0.670 41.455 40.800 -0.025 0.000 1.222 181 D HN 0.723 nan 8.370 nan 0.000 0.626 182 S N -1.246 114.256 115.700 -0.331 0.000 2.500 182 S HA -0.159 4.312 4.470 0.001 0.000 0.239 182 S C 0.665 175.129 174.600 -0.227 0.000 0.989 182 S CA 0.795 58.625 58.200 -0.617 0.000 0.951 182 S CB -0.997 61.587 63.200 -1.026 0.000 0.759 182 S HN 0.514 nan 8.310 nan 0.000 0.523 183 N N 1.199 119.820 118.700 -0.131 0.000 2.268 183 N HA 0.209 4.950 4.740 0.001 0.000 0.204 183 N C 0.106 175.591 175.510 -0.041 0.000 1.124 183 N CA 0.395 53.400 53.050 -0.075 0.000 0.838 183 N CB 0.392 38.839 38.487 -0.068 0.000 0.994 183 N HN 0.333 nan 8.380 nan 0.000 0.489 184 S N 0.281 115.969 115.700 -0.020 0.000 3.559 184 S HA -0.230 4.241 4.470 0.001 0.000 0.369 184 S C -0.577 174.030 174.600 0.012 0.000 0.987 184 S CA 0.316 58.521 58.200 0.007 0.000 1.187 184 S CB -1.893 61.304 63.200 -0.004 0.000 0.914 184 S HN 0.467 nan 8.310 nan 0.000 0.480 185 N N 0.637 119.345 118.700 0.013 0.000 2.466 185 N HA 0.371 5.112 4.740 0.001 0.000 0.294 185 N C -0.168 175.369 175.510 0.045 0.000 1.129 185 N CA -0.968 52.112 53.050 0.050 0.000 0.931 185 N CB 0.653 39.139 38.487 -0.002 0.000 1.193 185 N HN 0.411 nan 8.380 nan 0.000 0.500 186 R N 1.486 122.033 120.500 0.078 0.000 2.484 186 R HA 0.156 4.496 4.340 0.001 0.000 0.293 186 R C -0.580 175.588 176.300 -0.221 0.000 1.023 186 R CA -0.346 55.675 56.100 -0.131 0.000 1.037 186 R CB 0.222 30.287 30.300 -0.392 0.000 0.951 186 R HN 0.598 nan 8.270 nan 0.000 0.418 187 A N 3.505 126.113 122.820 -0.352 0.000 2.454 187 A HA 0.072 4.393 4.320 0.001 0.000 0.260 187 A C 1.245 178.449 177.584 -0.634 0.000 1.106 187 A CA 0.238 51.923 52.037 -0.587 0.000 0.780 187 A CB 0.472 18.858 19.000 -1.024 0.000 1.044 187 A HN 0.996 nan 8.150 nan 0.000 0.498 188 S N 2.128 117.603 115.700 -0.374 0.000 2.507 188 S HA -0.146 4.324 4.470 0.001 0.000 0.235 188 S C 1.222 175.747 174.600 -0.124 0.000 0.988 188 S CA 1.305 59.385 58.200 -0.200 0.000 0.944 188 S CB -0.846 62.314 63.200 -0.066 0.000 0.762 188 S HN 1.006 nan 8.310 nan 0.000 0.526 189 F N 1.309 121.258 119.950 -0.002 0.000 2.604 189 F HA 0.380 4.908 4.527 0.002 0.000 0.298 189 F C 1.067 176.858 175.800 -0.014 0.000 1.131 189 F CA -0.150 57.849 58.000 -0.003 0.000 1.457 189 F CB -0.847 38.155 39.000 0.003 0.000 1.095 189 F HN 0.126 nan 8.300 nan 0.000 0.574 190 S N 1.605 117.169 115.700 -0.227 0.000 2.506 190 S HA 0.111 4.582 4.470 0.001 0.000 0.291 190 S C 0.519 175.086 174.600 -0.056 0.000 1.230 190 S CA -0.434 57.703 58.200 -0.104 0.000 1.107 190 S CB -0.245 62.793 63.200 -0.270 0.000 0.942 190 S HN 0.378 nan 8.310 nan 0.000 0.502 191 S N 2.983 118.674 115.700 -0.016 0.000 2.559 191 S HA 0.252 4.723 4.470 0.001 0.000 0.282 191 S C 0.131 174.619 174.600 -0.187 0.000 1.336 191 S CA -0.122 58.027 58.200 -0.085 0.000 1.037 191 S CB 0.486 63.635 63.200 -0.085 0.000 0.853 191 S HN 0.851 nan 8.310 nan 0.000 0.523 192 V N -0.835 118.903 119.914 -0.294 0.000 3.040 192 V HA 1.100 5.221 4.120 0.001 0.000 0.312 192 V C 0.137 175.716 176.094 -0.859 0.000 1.115 192 V CA -0.036 61.912 62.300 -0.588 0.000 0.998 192 V CB 1.414 32.844 31.823 -0.655 0.000 1.042 192 V HN 1.233 nan 8.190 nan 0.000 0.433 193 G N 0.337 108.368 108.800 -1.281 0.000 2.356 193 G HA2 0.590 4.550 3.960 0.001 0.000 0.300 193 G HA3 0.590 4.550 3.960 0.001 0.000 0.300 193 G C 0.276 174.867 174.900 -0.515 0.000 1.331 193 G CA -0.119 44.397 45.100 -0.974 0.000 0.905 193 G HN 1.702 nan 8.290 nan 0.000 0.587 194 A N -0.831 121.871 122.820 -0.196 0.000 2.015 194 A HA 0.192 4.513 4.320 0.001 0.000 0.219 194 A C 1.728 179.263 177.584 -0.080 0.000 1.163 194 A CA 2.368 54.370 52.037 -0.058 0.000 0.646 194 A CB -0.297 18.706 19.000 0.005 0.000 0.806 194 A HN 0.621 nan 8.150 nan 0.000 0.448 195 E N -0.840 119.285 120.200 -0.125 0.000 2.489 195 E HA 0.169 4.520 4.350 0.001 0.000 0.193 195 E C 0.034 176.566 176.600 -0.113 0.000 1.057 195 E CA -0.307 56.030 56.400 -0.105 0.000 0.866 195 E CB -0.100 29.521 29.700 -0.132 0.000 0.916 195 E HN 0.472 nan 8.360 nan 0.000 0.500 196 L N 0.886 122.023 121.223 -0.144 0.000 2.410 196 L HA 0.085 4.426 4.340 0.001 0.000 0.273 196 L C 1.004 177.842 176.870 -0.053 0.000 1.152 196 L CA 0.739 55.508 54.840 -0.118 0.000 0.855 196 L CB 0.972 42.928 42.059 -0.171 0.000 1.129 196 L HN -0.027 nan 8.230 nan 0.000 0.463 197 E N 3.314 123.495 120.200 -0.031 0.000 2.306 197 E HA 0.229 4.580 4.350 0.001 0.000 0.201 197 E C -0.538 176.076 176.600 0.023 0.000 0.874 197 E CA 0.609 57.008 56.400 -0.002 0.000 0.972 197 E CB 0.741 30.434 29.700 -0.011 0.000 0.957 197 E HN 0.548 nan 8.360 nan 0.000 0.492 198 V N -1.583 118.343 119.914 0.021 0.000 3.242 198 V HA 0.533 4.654 4.120 0.001 0.000 0.298 198 V C -0.973 175.144 176.094 0.039 0.000 1.352 198 V CA -1.230 61.094 62.300 0.039 0.000 1.052 198 V CB 1.825 33.672 31.823 0.041 0.000 1.101 198 V HN -0.061 nan 8.190 nan 0.000 0.446 199 M N 1.800 121.432 119.600 0.053 0.000 2.644 199 M HA 0.964 5.445 4.480 0.001 0.000 0.316 199 M C -0.046 176.272 176.300 0.030 0.000 1.200 199 M CA -0.324 55.003 55.300 0.046 0.000 0.944 199 M CB 1.744 34.394 32.600 0.084 0.000 1.691 199 M HN 1.358 nan 8.290 nan 0.000 0.471 200 A N 1.963 124.789 122.820 0.010 0.000 2.594 200 A HA 0.909 5.230 4.320 0.001 0.000 0.291 200 A C -2.774 174.737 177.584 -0.121 0.000 1.105 200 A CA -1.479 50.519 52.037 -0.065 0.000 0.694 200 A CB 1.214 20.199 19.000 -0.025 0.000 1.291 200 A HN 0.516 nan 8.150 nan 0.000 0.410 201 P HA 0.188 nan 4.420 nan 0.000 0.261 201 P C 0.646 177.885 177.300 -0.103 0.000 1.203 201 P CA 0.911 63.881 63.100 -0.217 0.000 0.767 201 P CB 0.522 31.930 31.700 -0.486 0.000 0.785 202 G N 2.309 111.176 108.800 0.112 0.000 3.104 202 G HA2 0.384 4.345 3.960 0.001 0.000 0.237 202 G HA3 0.384 4.345 3.960 0.001 0.000 0.237 202 G C 0.142 175.249 174.900 0.345 0.000 1.035 202 G CA 0.129 45.372 45.100 0.238 0.000 0.844 202 G HN 0.659 nan 8.290 nan 0.000 0.531 203 A N -0.036 122.986 122.820 0.337 0.000 2.288 203 A HA 0.644 4.965 4.320 0.001 0.000 0.320 203 A C 1.084 178.875 177.584 0.346 0.000 1.217 203 A CA 0.193 52.436 52.037 0.343 0.000 0.840 203 A CB 0.502 19.663 19.000 0.269 0.000 1.179 203 A HN 1.588 nan 8.150 nan 0.000 0.504 204 G N 1.233 110.199 108.800 0.276 0.000 2.256 204 G HA2 -0.086 3.875 3.960 0.001 0.000 0.272 204 G HA3 -0.086 3.875 3.960 0.001 0.000 0.272 204 G C -0.072 175.050 174.900 0.369 0.000 1.076 204 G CA 0.144 45.413 45.100 0.280 0.000 0.882 204 G HN 1.331 nan 8.290 nan 0.000 0.497 205 V N 0.731 120.833 119.914 0.313 0.000 2.385 205 V HA 0.393 4.514 4.120 0.001 0.000 0.269 205 V C 0.390 176.706 176.094 0.371 0.000 1.043 205 V CA -0.783 61.688 62.300 0.286 0.000 0.906 205 V CB 1.143 33.147 31.823 0.301 0.000 0.995 205 V HN 0.369 nan 8.190 nan 0.000 0.467 206 Y N 4.634 125.016 120.300 0.137 0.000 2.336 206 Y HA 0.548 5.099 4.550 0.001 0.000 0.335 206 Y C 0.561 176.444 175.900 -0.029 0.000 1.046 206 Y CA 0.586 58.760 58.100 0.124 0.000 1.198 206 Y CB 1.194 39.711 38.460 0.096 0.000 1.182 206 Y HN 0.709 nan 8.280 nan 0.000 0.502 207 S N 2.442 117.854 115.700 -0.480 0.000 2.790 207 S HA 0.406 4.877 4.470 0.001 0.000 0.292 207 S C -0.859 173.480 174.600 -0.435 0.000 1.197 207 S CA -0.438 57.384 58.200 -0.629 0.000 0.851 207 S CB 0.665 63.130 63.200 -1.225 0.000 1.217 207 S HN 0.800 nan 8.310 nan 0.000 0.526 208 T N 0.168 114.503 114.554 -0.366 0.000 2.795 208 T HA 0.499 4.850 4.350 0.001 0.000 0.314 208 T C -0.802 173.813 174.700 -0.142 0.000 1.069 208 T CA 0.114 61.948 62.100 -0.443 0.000 1.071 208 T CB 0.356 68.780 68.868 -0.740 0.000 0.988 208 T HN 0.646 nan 8.240 nan 0.000 0.543 209 Y N 0.916 121.048 120.300 -0.281 0.000 2.565 209 Y HA 0.418 4.969 4.550 0.001 0.000 0.330 209 Y C -2.885 173.000 175.900 -0.026 0.000 1.150 209 Y CA -2.236 55.814 58.100 -0.084 0.000 1.055 209 Y CB 2.049 40.504 38.460 -0.008 0.000 1.337 209 Y HN 0.528 nan 8.280 nan 0.000 0.457 210 P HA 0.224 nan 4.420 nan 0.000 0.275 210 P C -1.085 176.164 177.300 -0.085 0.000 1.228 210 P CA -0.044 62.953 63.100 -0.172 0.000 0.786 210 P CB 0.921 32.461 31.700 -0.266 0.000 0.927 211 T N 3.514 118.035 114.554 -0.054 0.000 2.770 211 T HA 0.220 4.571 4.350 0.001 0.000 0.297 211 T C 0.137 174.747 174.700 -0.150 0.000 0.997 211 T CA -0.296 61.751 62.100 -0.088 0.000 0.949 211 T CB -0.564 68.260 68.868 -0.073 0.000 0.941 211 T HN 0.397 nan 8.240 nan 0.000 0.457 212 N N 0.775 119.295 118.700 -0.300 0.000 2.776 212 N HA -0.139 4.602 4.740 0.001 0.000 0.249 212 N C 0.023 175.230 175.510 -0.503 0.000 1.111 212 N CA 1.421 54.087 53.050 -0.640 0.000 0.711 212 N CB -1.275 37.004 38.487 -0.348 0.000 1.065 212 N HN 0.686 nan 8.380 nan 0.000 0.556 213 T N -1.924 112.430 114.554 -0.333 0.000 2.565 213 T HA 0.772 5.123 4.350 0.001 0.000 0.266 213 T C -1.765 172.508 174.700 -0.712 0.000 0.905 213 T CA -0.340 61.574 62.100 -0.310 0.000 1.122 213 T CB 0.976 69.847 68.868 0.005 0.000 1.437 213 T HN 0.055 nan 8.240 nan 0.000 0.506 214 Y N -0.693 119.697 120.300 0.150 0.000 2.552 214 Y HA 0.746 5.297 4.550 0.001 0.000 0.337 214 Y C -0.057 175.832 175.900 -0.018 0.000 1.094 214 Y CA -0.838 57.228 58.100 -0.057 0.000 1.028 214 Y CB 2.133 40.389 38.460 -0.339 0.000 1.321 214 Y HN 0.934 nan 8.280 nan 0.000 0.456 215 A N 0.348 123.169 122.820 0.002 0.000 2.609 215 A HA 0.886 5.207 4.320 0.001 0.000 0.291 215 A C -1.400 176.323 177.584 0.232 0.000 1.096 215 A CA -0.888 51.152 52.037 0.004 0.000 0.684 215 A CB 1.500 20.146 19.000 -0.590 0.000 1.282 215 A HN 0.538 nan 8.150 nan 0.000 0.412 216 T N 1.505 116.182 114.554 0.205 0.000 2.786 216 T HA 0.633 4.984 4.350 0.001 0.000 0.283 216 T C -0.489 174.237 174.700 0.043 0.000 0.992 216 T CA -0.092 62.182 62.100 0.290 0.000 0.954 216 T CB 0.371 69.394 68.868 0.259 0.000 0.934 216 T HN 0.469 nan 8.240 nan 0.000 0.440 217 L N 3.088 124.299 121.223 -0.021 0.000 2.279 217 L HA 0.656 4.997 4.340 0.001 0.000 0.262 217 L C -0.055 176.799 176.870 -0.026 0.000 1.019 217 L CA -1.190 53.536 54.840 -0.190 0.000 0.823 217 L CB 1.803 43.521 42.059 -0.569 0.000 1.358 217 L HN 0.513 nan 8.230 nan 0.000 0.432 218 N N 0.244 118.904 118.700 -0.066 0.000 2.238 218 N HA 0.769 5.510 4.740 0.001 0.000 0.302 218 N C -0.675 174.720 175.510 -0.192 0.000 1.072 218 N CA -0.346 52.682 53.050 -0.037 0.000 0.792 218 N CB 2.747 41.199 38.487 -0.058 0.000 1.425 218 N HN 0.806 nan 8.380 nan 0.000 0.478 219 G N -0.811 107.906 108.800 -0.138 0.000 2.350 219 G HA2 -0.051 3.910 3.960 0.001 0.000 0.304 219 G HA3 -0.051 3.910 3.960 0.001 0.000 0.304 219 G C 0.359 175.380 174.900 0.201 0.000 1.421 219 G CA -0.120 44.837 45.100 -0.238 0.000 0.934 219 G HN 0.428 nan 8.290 nan 0.000 0.632 220 T N -1.946 112.753 114.554 0.242 0.000 3.085 220 T HA 0.075 4.426 4.350 0.001 0.000 0.263 220 T C 2.232 177.026 174.700 0.156 0.000 1.127 220 T CA 1.998 64.234 62.100 0.227 0.000 1.103 220 T CB 0.007 68.988 68.868 0.188 0.000 0.921 220 T HN 0.510 nan 8.240 nan 0.000 0.510 221 S N 1.284 117.069 115.700 0.142 0.000 2.419 221 S HA 0.012 4.482 4.470 0.001 0.000 0.235 221 S C 1.671 176.332 174.600 0.101 0.000 1.019 221 S CA 1.184 59.474 58.200 0.151 0.000 0.982 221 S CB -0.390 62.965 63.200 0.257 0.000 0.789 221 S HN 0.394 nan 8.310 nan 0.000 0.490 222 M N 0.479 120.160 119.600 0.134 0.000 2.476 222 M HA 0.275 4.756 4.480 0.001 0.000 0.262 222 M C 2.035 178.506 176.300 0.285 0.000 1.111 222 M CA 0.514 55.928 55.300 0.190 0.000 1.127 222 M CB -0.575 32.158 32.600 0.223 0.000 1.376 222 M HN 0.282 nan 8.290 nan 0.000 0.465 223 A N -1.200 121.762 122.820 0.236 0.000 1.874 223 A HA -0.081 4.240 4.320 0.001 0.000 0.214 223 A C 2.326 180.048 177.584 0.230 0.000 1.189 223 A CA 1.775 53.947 52.037 0.226 0.000 0.615 223 A CB -1.077 18.004 19.000 0.135 0.000 0.830 223 A HN 0.396 nan 8.150 nan 0.000 0.443 224 S N 0.219 116.012 115.700 0.156 0.000 2.365 224 S HA -0.116 4.355 4.470 0.001 0.000 0.225 224 S C -0.063 174.601 174.600 0.106 0.000 1.039 224 S CA 1.821 60.091 58.200 0.117 0.000 1.033 224 S CB -0.924 62.333 63.200 0.094 0.000 0.887 224 S HN 0.476 nan 8.310 nan 0.000 0.447 225 P HA -0.131 nan 4.420 nan 0.000 0.220 225 P C 0.495 177.762 177.300 -0.055 0.000 1.144 225 P CA 1.524 64.614 63.100 -0.017 0.000 0.800 225 P CB -0.345 31.305 31.700 -0.083 0.000 0.772 226 H N -0.800 118.279 119.070 0.015 0.000 2.389 226 H HA -0.036 4.521 4.556 0.001 0.000 0.299 226 H C 1.974 177.315 175.328 0.023 0.000 1.081 226 H CA 1.229 57.284 56.048 0.010 0.000 1.345 226 H CB -0.741 29.025 29.762 0.006 0.000 1.393 226 H HN -0.069 nan 8.280 nan 0.000 0.520 227 V N 0.298 120.307 119.914 0.159 0.000 2.591 227 V HA -0.114 4.007 4.120 0.001 0.000 0.249 227 V C 2.485 178.622 176.094 0.073 0.000 1.053 227 V CA 1.238 63.599 62.300 0.102 0.000 1.068 227 V CB -0.780 31.096 31.823 0.087 0.000 0.689 227 V HN 0.533 nan 8.190 nan 0.000 0.462 228 A N 0.995 123.852 122.820 0.062 0.000 1.902 228 A HA -0.079 4.242 4.320 0.001 0.000 0.217 228 A C 2.402 180.013 177.584 0.046 0.000 1.181 228 A CA 1.965 54.034 52.037 0.052 0.000 0.623 228 A CB -1.174 17.853 19.000 0.046 0.000 0.818 228 A HN 0.507 nan 8.150 nan 0.000 0.443 229 G N -0.778 108.038 108.800 0.027 0.000 2.422 229 G HA2 0.079 4.040 3.960 0.001 0.000 0.218 229 G HA3 0.079 4.040 3.960 0.001 0.000 0.218 229 G C 1.677 176.604 174.900 0.045 0.000 1.140 229 G CA 1.270 46.382 45.100 0.019 0.000 0.775 229 G HN 0.766 nan 8.290 nan 0.000 0.545 230 A N 1.201 124.058 122.820 0.062 0.000 1.930 230 A HA 0.324 4.645 4.320 0.001 0.000 0.217 230 A C 2.788 180.411 177.584 0.065 0.000 1.175 230 A CA 2.031 54.110 52.037 0.070 0.000 0.627 230 A CB -0.696 18.351 19.000 0.079 0.000 0.815 230 A HN 0.703 nan 8.150 nan 0.000 0.443 231 A N -0.113 122.744 122.820 0.063 0.000 1.933 231 A HA 0.160 4.481 4.320 0.001 0.000 0.218 231 A C 2.446 180.066 177.584 0.061 0.000 1.175 231 A CA 1.991 54.065 52.037 0.062 0.000 0.628 231 A CB -0.870 18.169 19.000 0.063 0.000 0.814 231 A HN 1.023 nan 8.150 nan 0.000 0.444 232 A N -0.413 122.443 122.820 0.060 0.000 1.969 232 A HA 0.061 4.382 4.320 0.001 0.000 0.218 232 A C 2.128 179.750 177.584 0.064 0.000 1.169 232 A CA 1.230 53.304 52.037 0.061 0.000 0.635 232 A CB -0.462 18.574 19.000 0.060 0.000 0.810 232 A HN 0.464 nan 8.150 nan 0.000 0.445 233 L N -0.778 120.485 121.223 0.066 0.000 2.027 233 L HA -0.166 4.175 4.340 0.001 0.000 0.206 233 L C 2.460 179.358 176.870 0.046 0.000 1.074 233 L CA 1.388 56.274 54.840 0.077 0.000 0.745 233 L CB -0.552 41.558 42.059 0.086 0.000 0.898 233 L HN 0.362 nan 8.230 nan 0.000 0.433 234 I N -0.269 120.331 120.570 0.050 0.000 2.286 234 I HA -0.306 3.865 4.170 0.001 0.000 0.248 234 I C 2.361 178.507 176.117 0.049 0.000 1.115 234 I CA 1.239 62.576 61.300 0.061 0.000 1.392 234 I CB -0.109 37.940 38.000 0.081 0.000 1.065 234 I HN 0.203 nan 8.210 nan 0.000 0.418 235 L N 0.084 121.334 121.223 0.045 0.000 2.291 235 L HA -0.127 4.214 4.340 0.001 0.000 0.214 235 L C 2.633 179.513 176.870 0.016 0.000 1.120 235 L CA 1.152 56.017 54.840 0.041 0.000 0.799 235 L CB -0.434 41.653 42.059 0.047 0.000 0.925 235 L HN 0.357 nan 8.230 nan 0.000 0.446 236 S N -0.692 115.018 115.700 0.017 0.000 2.453 236 S HA -0.190 4.281 4.470 0.001 0.000 0.231 236 S C 1.932 176.497 174.600 -0.057 0.000 1.005 236 S CA 0.796 59.023 58.200 0.046 0.000 0.949 236 S CB -0.068 63.213 63.200 0.135 0.000 0.774 236 S HN 0.390 nan 8.310 nan 0.000 0.510 237 K N 0.712 120.886 120.400 -0.376 0.000 2.166 237 K HA 0.035 4.356 4.320 0.001 0.000 0.201 237 K C 0.098 176.236 176.600 -0.771 0.000 1.052 237 K CA 0.682 56.318 56.287 -1.085 0.000 0.969 237 K CB 0.132 31.768 32.500 -1.440 0.000 0.761 237 K HN 0.480 nan 8.250 nan 0.000 0.459 238 H N 0.245 119.189 119.070 -0.210 0.000 2.429 238 H HA 0.182 4.739 4.556 0.001 0.000 0.231 238 H C -2.282 173.008 175.328 -0.062 0.000 1.416 238 H CA -1.716 54.260 56.048 -0.120 0.000 1.443 238 H CB 1.547 31.246 29.762 -0.106 0.000 1.591 238 H HN 0.189 nan 8.280 nan 0.000 0.507 239 P HA -0.075 nan 4.420 nan 0.000 0.226 239 P C 0.754 178.075 177.300 0.035 0.000 1.153 239 P CA 0.799 63.918 63.100 0.032 0.000 0.777 239 P CB 0.470 32.183 31.700 0.022 0.000 0.794 240 N N -0.608 118.118 118.700 0.042 0.000 2.268 240 N HA 0.112 4.853 4.740 0.001 0.000 0.204 240 N C 0.456 175.974 175.510 0.012 0.000 1.124 240 N CA 0.047 53.110 53.050 0.022 0.000 0.838 240 N CB -0.188 38.310 38.487 0.018 0.000 0.994 240 N HN 0.241 nan 8.380 nan 0.000 0.489 241 L N 0.745 121.981 121.223 0.020 0.000 2.436 241 L HA 0.196 4.537 4.340 0.001 0.000 0.265 241 L C 1.086 177.952 176.870 -0.006 0.000 1.168 241 L CA -0.461 54.378 54.840 -0.002 0.000 0.815 241 L CB 0.617 42.674 42.059 -0.003 0.000 1.109 241 L HN 0.085 nan 8.230 nan 0.000 0.462 242 S N 1.068 116.756 115.700 -0.020 0.000 2.645 242 S HA 0.362 4.833 4.470 0.001 0.000 0.266 242 S C 1.020 175.613 174.600 -0.012 0.000 1.258 242 S CA -0.219 57.962 58.200 -0.032 0.000 0.990 242 S CB 1.522 64.687 63.200 -0.058 0.000 0.967 242 S HN 0.688 nan 8.310 nan 0.000 0.556 243 A N 1.102 123.909 122.820 -0.021 0.000 1.940 243 A HA -0.051 4.270 4.320 0.001 0.000 0.219 243 A C 2.411 180.066 177.584 0.119 0.000 1.176 243 A CA 2.006 54.078 52.037 0.060 0.000 0.631 243 A CB -1.509 17.532 19.000 0.068 0.000 0.814 243 A HN 0.930 nan 8.150 nan 0.000 0.446 244 S N -0.903 114.812 115.700 0.025 0.000 2.368 244 S HA -0.220 4.251 4.470 0.001 0.000 0.224 244 S C 2.144 176.784 174.600 0.066 0.000 1.029 244 S CA 1.694 59.945 58.200 0.086 0.000 0.988 244 S CB -0.339 62.853 63.200 -0.013 0.000 0.838 244 S HN 0.686 nan 8.310 nan 0.000 0.462 245 Q N -0.009 119.802 119.800 0.018 0.000 2.119 245 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 245 Q C 2.252 178.257 176.000 0.009 0.000 0.972 245 Q CA 1.616 57.419 55.803 0.000 0.000 0.847 245 Q CB -0.183 28.538 28.738 -0.029 0.000 0.903 245 Q HN 0.449 nan 8.270 nan 0.000 0.433 246 V N 0.806 120.737 119.914 0.028 0.000 2.358 246 V HA -0.274 3.847 4.120 0.001 0.000 0.246 246 V C 2.293 178.419 176.094 0.053 0.000 1.047 246 V CA 2.036 64.359 62.300 0.038 0.000 1.035 246 V CB -0.561 31.295 31.823 0.055 0.000 0.658 246 V HN 0.329 nan 8.190 nan 0.000 0.452 247 R N 0.440 120.989 120.500 0.081 0.000 2.075 247 R HA -0.133 4.208 4.340 0.001 0.000 0.232 247 R C 2.072 178.407 176.300 0.057 0.000 1.126 247 R CA 1.781 57.928 56.100 0.078 0.000 0.963 247 R CB -0.281 30.091 30.300 0.121 0.000 0.858 247 R HN 0.512 nan 8.270 nan 0.000 0.435 248 N N 0.540 119.273 118.700 0.055 0.000 2.459 248 N HA -0.081 4.660 4.740 0.001 0.000 0.181 248 N C 1.558 177.082 175.510 0.024 0.000 1.046 248 N CA 0.671 53.745 53.050 0.039 0.000 0.904 248 N CB 0.011 38.519 38.487 0.035 0.000 0.964 248 N HN 0.316 nan 8.380 nan 0.000 0.444 249 R N 0.753 121.262 120.500 0.015 0.000 2.070 249 R HA -0.013 4.328 4.340 0.001 0.000 0.233 249 R C 2.295 178.609 176.300 0.024 0.000 1.137 249 R CA 0.872 56.976 56.100 0.006 0.000 0.945 249 R CB -0.395 29.898 30.300 -0.012 0.000 0.845 249 R HN 0.151 nan 8.270 nan 0.000 0.430 250 L N 0.577 121.820 121.223 0.033 0.000 2.017 250 L HA -0.201 4.139 4.340 0.001 0.000 0.208 250 L C 2.681 179.576 176.870 0.041 0.000 1.073 250 L CA 1.742 56.606 54.840 0.041 0.000 0.745 250 L CB -0.390 41.697 42.059 0.046 0.000 0.894 250 L HN 0.336 nan 8.230 nan 0.000 0.432 251 S N -1.484 114.240 115.700 0.040 0.000 2.395 251 S HA -0.131 4.340 4.470 0.001 0.000 0.225 251 S C 2.107 176.734 174.600 0.045 0.000 1.027 251 S CA 0.783 59.009 58.200 0.043 0.000 0.965 251 S CB -0.449 62.775 63.200 0.040 0.000 0.812 251 S HN 0.504 nan 8.310 nan 0.000 0.482 252 S N 2.226 117.948 115.700 0.037 0.000 2.423 252 S HA -0.091 4.380 4.470 0.001 0.000 0.231 252 S C 1.824 176.446 174.600 0.036 0.000 1.014 252 S CA 1.267 59.488 58.200 0.035 0.000 0.965 252 S CB -1.360 61.853 63.200 0.023 0.000 0.785 252 S HN 0.790 nan 8.310 nan 0.000 0.495 253 T N -0.593 113.982 114.554 0.035 0.000 3.163 253 T HA 0.651 5.002 4.350 0.001 0.000 0.252 253 T C 0.471 175.198 174.700 0.045 0.000 1.056 253 T CA 0.003 62.125 62.100 0.036 0.000 0.947 253 T CB -0.145 68.742 68.868 0.031 0.000 1.016 253 T HN 0.540 nan 8.240 nan 0.000 0.554 254 A N 1.540 124.391 122.820 0.052 0.000 2.407 254 A HA 0.512 4.833 4.320 0.001 0.000 0.248 254 A C 0.620 178.241 177.584 0.061 0.000 1.082 254 A CA -0.363 51.707 52.037 0.054 0.000 0.785 254 A CB -0.070 18.965 19.000 0.058 0.000 1.020 254 A HN 0.398 nan 8.150 nan 0.000 0.489 255 T N 2.405 116.986 114.554 0.045 0.000 2.799 255 T HA 0.181 4.532 4.350 0.001 0.000 0.296 255 T C -0.072 174.647 174.700 0.031 0.000 0.947 255 T CA 0.587 62.712 62.100 0.043 0.000 1.141 255 T CB -0.303 68.575 68.868 0.017 0.000 0.891 255 T HN 0.418 nan 8.240 nan 0.000 0.533 256 Y N 4.133 124.412 120.300 -0.035 0.000 2.632 256 Y HA 0.102 4.653 4.550 0.002 0.000 0.329 256 Y C 0.692 176.506 175.900 -0.143 0.000 1.174 256 Y CA 0.136 58.198 58.100 -0.063 0.000 1.469 256 Y CB 0.181 38.614 38.460 -0.045 0.000 1.242 256 Y HN 0.634 nan 8.280 nan 0.000 0.540 257 L N 5.127 125.764 121.223 -0.975 0.000 2.717 257 L HA 0.468 4.808 4.340 0.001 0.000 0.239 257 L C 0.893 176.913 176.870 -1.416 0.000 1.086 257 L CA 0.456 54.647 54.840 -1.082 0.000 0.897 257 L CB 0.370 41.744 42.059 -1.143 0.000 1.214 257 L HN 0.904 nan 8.230 nan 0.000 0.508 258 G N -0.166 107.668 108.800 -1.611 0.000 2.369 258 G HA2 0.007 3.968 3.960 0.001 0.000 0.293 258 G HA3 0.007 3.968 3.960 0.001 0.000 0.293 258 G C -0.859 174.011 174.900 -0.051 0.000 1.301 258 G CA -0.201 44.499 45.100 -0.667 0.000 0.913 258 G HN -0.015 nan 8.290 nan 0.000 0.540 259 S N -0.265 115.621 115.700 0.310 0.000 2.558 259 S HA 0.304 4.775 4.470 0.001 0.000 0.293 259 S C 1.967 176.805 174.600 0.398 0.000 1.292 259 S CA 1.109 59.539 58.200 0.383 0.000 1.063 259 S CB 0.940 64.365 63.200 0.375 0.000 0.831 259 S HN 2.206 nan 8.310 nan 0.000 0.499 260 S N 3.806 119.683 115.700 0.295 0.000 2.402 260 S HA -0.201 4.270 4.470 0.001 0.000 0.233 260 S C 1.318 176.016 174.600 0.163 0.000 1.030 260 S CA 1.261 59.590 58.200 0.214 0.000 1.003 260 S CB -1.025 62.270 63.200 0.159 0.000 0.813 260 S HN 0.846 nan 8.310 nan 0.000 0.477 261 F N 1.434 121.385 119.950 0.001 0.000 2.269 261 F HA -0.052 4.476 4.527 0.001 0.000 0.301 261 F C 1.663 177.261 175.800 -0.336 0.000 1.082 261 F CA 1.108 58.985 58.000 -0.206 0.000 1.360 261 F CB -0.135 38.660 39.000 -0.341 0.000 1.041 261 F HN 0.169 nan 8.300 nan 0.000 0.512 262 Y N -3.563 116.811 120.300 0.124 0.000 2.535 262 Y HA 0.095 4.646 4.550 0.001 0.000 0.266 262 Y C 0.906 176.573 175.900 -0.388 0.000 1.088 262 Y CA 0.380 58.378 58.100 -0.170 0.000 1.285 262 Y CB -0.077 38.226 38.460 -0.260 0.000 1.166 262 Y HN -0.056 nan 8.280 nan 0.000 0.525 263 Y N -0.568 119.803 120.300 0.118 0.000 2.527 263 Y HA 0.421 4.972 4.550 0.001 0.000 0.247 263 Y C 1.487 177.385 175.900 -0.004 0.000 1.138 263 Y CA -0.121 57.991 58.100 0.019 0.000 1.228 263 Y CB 0.673 39.104 38.460 -0.048 0.000 1.252 263 Y HN 0.117 nan 8.280 nan 0.000 0.531 264 G N 1.068 109.940 108.800 0.121 0.000 2.566 264 G HA2 -0.342 3.619 3.960 0.001 0.000 0.280 264 G HA3 -0.342 3.619 3.960 0.001 0.000 0.280 264 G C 1.092 176.068 174.900 0.127 0.000 1.225 264 G CA 0.411 45.563 45.100 0.088 0.000 0.966 264 G HN 0.140 nan 8.290 nan 0.000 0.560 265 K N 1.860 122.321 120.400 0.101 0.000 2.217 265 K HA 0.302 4.623 4.320 0.001 0.000 0.202 265 K C 1.448 178.111 176.600 0.105 0.000 1.051 265 K CA 1.786 58.143 56.287 0.116 0.000 0.952 265 K CB -0.435 32.118 32.500 0.088 0.000 0.736 265 K HN 2.056 nan 8.250 nan 0.000 0.453 266 G N 0.533 109.381 108.800 0.081 0.000 2.340 266 G HA2 0.012 3.973 3.960 0.001 0.000 0.282 266 G HA3 0.012 3.973 3.960 0.001 0.000 0.282 266 G C -2.027 172.903 174.900 0.051 0.000 1.312 266 G CA -0.821 44.300 45.100 0.035 0.000 0.942 266 G HN 0.052 nan 8.290 nan 0.000 0.495 267 L N 1.730 122.966 121.223 0.023 0.000 2.281 267 L HA 0.665 5.006 4.340 0.001 0.000 0.285 267 L C 1.162 178.052 176.870 0.033 0.000 1.074 267 L CA -0.827 54.030 54.840 0.028 0.000 0.817 267 L CB 0.263 42.329 42.059 0.012 0.000 1.168 267 L HN 0.762 nan 8.230 nan 0.000 0.434 268 I N 2.191 122.784 120.570 0.038 0.000 2.815 268 I HA 0.173 4.344 4.170 0.001 0.000 0.291 268 I C -0.011 176.132 176.117 0.044 0.000 1.209 268 I CA 0.369 61.696 61.300 0.045 0.000 1.431 268 I CB 0.177 38.209 38.000 0.054 0.000 1.351 268 I HN 0.751 nan 8.210 nan 0.000 0.585 269 N N 5.101 123.829 118.700 0.047 0.000 2.540 269 N HA 0.274 5.015 4.740 0.001 0.000 0.275 269 N C 0.116 175.658 175.510 0.054 0.000 1.053 269 N CA -0.730 52.349 53.050 0.049 0.000 0.876 269 N CB 1.867 40.380 38.487 0.044 0.000 1.284 269 N HN 0.567 nan 8.380 nan 0.000 0.518 270 V N 2.847 122.798 119.914 0.061 0.000 2.548 270 V HA -0.122 3.999 4.120 0.001 0.000 0.249 270 V C 2.206 178.341 176.094 0.067 0.000 1.055 270 V CA 1.847 64.187 62.300 0.066 0.000 1.065 270 V CB -0.551 31.317 31.823 0.075 0.000 0.681 270 V HN 0.759 nan 8.190 nan 0.000 0.462 271 E N 1.288 121.527 120.200 0.066 0.000 2.077 271 E HA -0.217 4.134 4.350 0.001 0.000 0.193 271 E C 2.120 178.757 176.600 0.062 0.000 0.989 271 E CA 1.555 57.996 56.400 0.068 0.000 0.800 271 E CB -0.268 29.469 29.700 0.063 0.000 0.746 271 E HN 0.538 nan 8.360 nan 0.000 0.452 272 A N 0.764 123.615 122.820 0.052 0.000 2.014 272 A HA 0.141 4.462 4.320 0.001 0.000 0.218 272 A C 2.291 179.899 177.584 0.039 0.000 1.163 272 A CA 1.190 53.253 52.037 0.043 0.000 0.652 272 A CB -0.433 18.590 19.000 0.038 0.000 0.808 272 A HN 0.414 nan 8.150 nan 0.000 0.449 273 A N -0.543 122.304 122.820 0.044 0.000 2.066 273 A HA 0.374 4.695 4.320 0.001 0.000 0.218 273 A C 2.032 179.639 177.584 0.039 0.000 1.157 273 A CA 1.364 53.422 52.037 0.036 0.000 0.670 273 A CB -0.438 18.588 19.000 0.043 0.000 0.804 273 A HN 0.965 nan 8.150 nan 0.000 0.453 274 A N 0.002 122.864 122.820 0.070 0.000 2.345 274 A HA 0.301 4.622 4.320 0.001 0.000 0.225 274 A C 1.087 178.784 177.584 0.188 0.000 1.243 274 A CA 0.214 52.330 52.037 0.130 0.000 0.875 274 A CB -0.488 18.565 19.000 0.088 0.000 0.929 274 A HN 0.767 nan 8.150 nan 0.000 0.502 275 Q N 0.000 119.856 119.800 0.093 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 275 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 275 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481