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 1scd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 Q N 1.323 121.107 119.800 -0.026 0.000 2.243 2 Q HA 0.592 4.932 4.340 0.000 0.000 0.252 2 Q C -0.925 175.064 176.000 -0.018 0.000 0.909 2 Q CA 0.022 55.806 55.803 -0.033 0.000 0.922 2 Q CB 0.966 29.692 28.738 -0.019 0.000 1.215 2 Q HN 0.317 nan 8.270 nan 0.000 0.427 3 T N 2.750 117.295 114.554 -0.015 0.000 2.867 3 T HA 0.419 4.769 4.350 0.000 0.000 0.282 3 T C -0.901 173.826 174.700 0.046 0.000 1.000 3 T CA -0.514 61.605 62.100 0.032 0.000 1.042 3 T CB 1.237 70.170 68.868 0.109 0.000 0.973 3 T HN 0.430 nan 8.240 nan 0.000 0.465 4 V N 5.781 125.724 119.914 0.048 0.000 2.284 4 V HA 0.287 4.407 4.120 0.000 0.000 0.274 4 V C -2.177 173.957 176.094 0.067 0.000 1.023 4 V CA -1.855 60.474 62.300 0.048 0.000 0.808 4 V CB 0.687 32.530 31.823 0.034 0.000 1.035 4 V HN 0.751 nan 8.190 nan 0.000 0.445 5 P HA -0.036 nan 4.420 nan 0.000 0.264 5 P C 0.684 177.983 177.300 -0.003 0.000 1.183 5 P CA 0.050 63.191 63.100 0.067 0.000 0.763 5 P CB 0.242 31.974 31.700 0.052 0.000 0.807 6 Y N 2.232 122.581 120.300 0.080 0.000 2.298 6 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 6 Y C 2.101 178.042 175.900 0.067 0.000 1.164 6 Y CA 1.652 59.786 58.100 0.056 0.000 1.229 6 Y CB -1.631 36.851 38.460 0.036 0.000 0.977 6 Y HN 0.386 nan 8.280 nan 0.000 0.538 7 G N 1.398 109.686 108.800 -0.853 0.000 2.469 7 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 7 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 7 G C 1.453 176.300 174.900 -0.088 0.000 1.150 7 G CA 1.675 46.462 45.100 -0.521 0.000 0.763 7 G HN 0.430 nan 8.290 nan 0.000 0.561 8 I N 2.047 122.616 120.570 -0.001 0.000 2.127 8 I HA -0.068 4.102 4.170 0.000 0.000 0.241 8 I C -0.025 176.121 176.117 0.050 0.000 1.075 8 I CA 1.072 62.402 61.300 0.049 0.000 1.334 8 I CB -1.158 36.863 38.000 0.034 0.000 1.040 8 I HN 0.161 nan 8.210 nan 0.000 0.405 9 P HA -0.103 nan 4.420 nan 0.000 0.217 9 P C 2.005 179.345 177.300 0.067 0.000 1.151 9 P CA 0.775 63.911 63.100 0.061 0.000 0.828 9 P CB 0.053 31.794 31.700 0.068 0.000 0.788 10 L N 0.426 121.696 121.223 0.080 0.000 2.083 10 L HA -0.102 4.238 4.340 0.000 0.000 0.209 10 L C 1.837 178.737 176.870 0.049 0.000 1.083 10 L CA 1.762 56.652 54.840 0.083 0.000 0.752 10 L CB -1.199 40.944 42.059 0.140 0.000 0.899 10 L HN -0.014 nan 8.230 nan 0.000 0.433 11 I N -4.167 116.425 120.570 0.038 0.000 3.793 11 I HA 0.113 4.283 4.170 0.000 0.000 0.315 11 I C 0.482 176.630 176.117 0.053 0.000 1.275 11 I CA -0.047 61.278 61.300 0.041 0.000 1.214 11 I CB -0.347 37.681 38.000 0.046 0.000 1.018 11 I HN 0.130 nan 8.210 nan 0.000 0.439 12 K N 1.055 121.487 120.400 0.054 0.000 3.117 12 K HA -0.204 4.116 4.320 0.000 0.000 0.269 12 K C 1.033 177.669 176.600 0.060 0.000 1.098 12 K CA 0.452 56.771 56.287 0.054 0.000 0.785 12 K CB -1.823 30.707 32.500 0.051 0.000 1.242 12 K HN 0.626 nan 8.250 nan 0.000 0.491 13 A N 0.996 123.854 122.820 0.064 0.000 2.066 13 A HA -0.173 4.147 4.320 0.000 0.000 0.218 13 A C 1.935 179.554 177.584 0.058 0.000 1.157 13 A CA 1.554 53.630 52.037 0.066 0.000 0.670 13 A CB -0.159 18.881 19.000 0.067 0.000 0.804 13 A HN 0.608 nan 8.150 nan 0.000 0.453 14 D N 0.280 120.711 120.400 0.051 0.000 2.178 14 D HA -0.168 4.472 4.640 0.000 0.000 0.202 14 D C 1.475 177.801 176.300 0.043 0.000 0.974 14 D CA 1.177 55.202 54.000 0.042 0.000 0.841 14 D CB -0.367 40.456 40.800 0.038 0.000 0.953 14 D HN 0.347 nan 8.370 nan 0.000 0.478 15 K N 0.435 120.865 120.400 0.050 0.000 2.103 15 K HA 0.009 4.329 4.320 0.000 0.000 0.204 15 K C 2.361 179.003 176.600 0.069 0.000 1.052 15 K CA 0.478 56.797 56.287 0.052 0.000 0.945 15 K CB -0.115 32.417 32.500 0.053 0.000 0.722 15 K HN 0.131 nan 8.250 nan 0.000 0.443 16 V N 1.934 121.900 119.914 0.087 0.000 2.453 16 V HA -0.206 3.914 4.120 0.000 0.000 0.247 16 V C 2.327 178.498 176.094 0.129 0.000 1.048 16 V CA 1.502 63.883 62.300 0.134 0.000 1.049 16 V CB -0.403 31.500 31.823 0.134 0.000 0.672 16 V HN 0.335 nan 8.190 nan 0.000 0.457 17 Q N -0.119 119.726 119.800 0.075 0.000 2.084 17 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 17 Q C 2.402 178.397 176.000 -0.008 0.000 0.978 17 Q CA 1.740 57.566 55.803 0.037 0.000 0.844 17 Q CB -0.392 28.362 28.738 0.027 0.000 0.898 17 Q HN 0.667 nan 8.270 nan 0.000 0.426 18 A N 0.894 123.716 122.820 0.002 0.000 2.019 18 A HA -0.224 4.096 4.320 0.000 0.000 0.219 18 A C 1.800 179.353 177.584 -0.051 0.000 1.164 18 A CA 1.297 53.323 52.037 -0.018 0.000 0.644 18 A CB -0.300 18.702 19.000 0.003 0.000 0.805 18 A HN 0.360 nan 8.150 nan 0.000 0.449 19 Q N -1.825 117.949 119.800 -0.045 0.000 2.435 19 Q HA 0.242 4.582 4.340 0.000 0.000 0.207 19 Q C 1.118 176.859 176.000 -0.431 0.000 0.956 19 Q CA 0.503 56.242 55.803 -0.107 0.000 0.917 19 Q CB 0.090 28.885 28.738 0.095 0.000 0.997 19 Q HN 0.881 nan 8.270 nan 0.000 0.497 20 G N 0.063 108.619 108.800 -0.407 0.000 2.148 20 G HA2 -0.203 3.757 3.960 0.000 0.000 0.203 20 G HA3 -0.203 3.757 3.960 0.000 0.000 0.203 20 G C -0.453 174.036 174.900 -0.685 0.000 0.993 20 G CA -0.612 44.159 45.100 -0.549 0.000 0.661 20 G HN 0.200 nan 8.290 nan 0.000 0.518 21 F N 0.808 120.748 119.950 -0.016 0.000 2.402 21 F HA 0.619 5.146 4.527 0.000 0.000 0.355 21 F C 1.052 176.847 175.800 -0.008 0.000 1.123 21 F CA -0.947 57.041 58.000 -0.020 0.000 1.021 21 F CB 1.826 40.803 39.000 -0.038 0.000 1.160 21 F HN -0.056 nan 8.300 nan 0.000 0.451 22 K N 1.380 121.858 120.400 0.131 0.000 2.483 22 K HA 0.358 4.679 4.320 0.000 0.000 0.206 22 K C 0.906 177.550 176.600 0.073 0.000 1.086 22 K CA 0.213 56.546 56.287 0.076 0.000 1.052 22 K CB 1.524 34.042 32.500 0.030 0.000 0.904 22 K HN 0.892 nan 8.250 nan 0.000 0.557 23 G N 1.837 110.693 108.800 0.094 0.000 2.131 23 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 23 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 23 G C 0.193 175.133 174.900 0.066 0.000 0.990 23 G CA -0.086 45.059 45.100 0.074 0.000 0.671 23 G HN 0.428 nan 8.290 nan 0.000 0.521 24 A N -0.087 122.773 122.820 0.067 0.000 2.520 24 A HA 0.572 4.892 4.320 0.000 0.000 0.245 24 A C 1.276 178.894 177.584 0.058 0.000 1.072 24 A CA 1.595 53.664 52.037 0.054 0.000 0.761 24 A CB -0.131 18.896 19.000 0.046 0.000 1.004 24 A HN 1.882 nan 8.150 nan 0.000 0.499 25 N N 0.028 118.762 118.700 0.057 0.000 2.979 25 N HA -0.162 4.578 4.740 0.000 0.000 0.234 25 N C -0.549 175.002 175.510 0.068 0.000 0.938 25 N CA 1.252 54.338 53.050 0.060 0.000 0.961 25 N CB -1.507 37.011 38.487 0.051 0.000 1.089 25 N HN 0.525 nan 8.380 nan 0.000 0.576 26 V N 1.360 121.318 119.914 0.073 0.000 2.439 26 V HA 0.337 4.457 4.120 0.000 0.000 0.282 26 V C 0.525 176.686 176.094 0.111 0.000 1.039 26 V CA -0.417 61.929 62.300 0.077 0.000 0.913 26 V CB 1.712 33.575 31.823 0.068 0.000 0.983 26 V HN 0.039 nan 8.190 nan 0.000 0.460 27 K N 3.786 124.257 120.400 0.119 0.000 2.253 27 K HA 0.621 4.941 4.320 0.000 0.000 0.277 27 K C -1.155 175.550 176.600 0.175 0.000 1.053 27 K CA -0.441 55.964 56.287 0.198 0.000 0.892 27 K CB 1.775 34.363 32.500 0.146 0.000 1.102 27 K HN 0.456 nan 8.250 nan 0.000 0.469 28 V N 2.278 122.336 119.914 0.240 0.000 2.448 28 V HA 0.466 4.586 4.120 0.000 0.000 0.295 28 V C -0.235 176.023 176.094 0.273 0.000 1.025 28 V CA -1.016 61.400 62.300 0.193 0.000 0.859 28 V CB 1.524 33.424 31.823 0.128 0.000 0.988 28 V HN 0.857 nan 8.190 nan 0.000 0.431 29 A N 4.453 127.408 122.820 0.225 0.000 2.292 29 A HA 0.795 5.115 4.320 0.000 0.000 0.319 29 A C -0.572 177.116 177.584 0.174 0.000 1.206 29 A CA -0.492 51.697 52.037 0.254 0.000 0.835 29 A CB 1.230 20.403 19.000 0.288 0.000 1.164 29 A HN 0.703 nan 8.150 nan 0.000 0.505 30 V N 4.116 124.124 119.914 0.157 0.000 2.313 30 V HA 0.204 4.325 4.120 0.000 0.000 0.278 30 V C -0.632 175.528 176.094 0.109 0.000 1.017 30 V CA -0.261 62.106 62.300 0.111 0.000 0.823 30 V CB 0.804 32.675 31.823 0.080 0.000 1.010 30 V HN 0.715 nan 8.190 nan 0.000 0.443 31 L N 5.781 127.070 121.223 0.110 0.000 2.312 31 L HA 0.498 4.838 4.340 0.000 0.000 0.287 31 L C 0.293 177.225 176.870 0.104 0.000 1.091 31 L CA 1.019 55.921 54.840 0.105 0.000 0.846 31 L CB -0.036 42.086 42.059 0.104 0.000 1.219 31 L HN 0.699 nan 8.230 nan 0.000 0.439 32 D N -0.257 120.202 120.400 0.099 0.000 3.831 32 D HA 0.136 4.776 4.640 0.000 0.000 0.327 32 D C 0.682 177.035 176.300 0.088 0.000 1.505 32 D CA 0.441 54.512 54.000 0.118 0.000 0.976 32 D CB 1.357 42.245 40.800 0.147 0.000 1.421 32 D HN 0.276 nan 8.370 nan 0.000 0.624 33 T N -0.936 113.676 114.554 0.097 0.000 3.169 33 T HA 0.489 4.839 4.350 0.000 0.000 0.250 33 T C 0.984 175.699 174.700 0.024 0.000 1.111 33 T CA 1.058 63.188 62.100 0.049 0.000 1.010 33 T CB -0.258 68.640 68.868 0.049 0.000 0.984 33 T HN 0.828 nan 8.240 nan 0.000 0.537 34 G N 0.769 109.589 108.800 0.034 0.000 2.610 34 G HA2 0.065 4.025 3.960 0.000 0.000 0.304 34 G HA3 0.065 4.025 3.960 0.000 0.000 0.304 34 G C -1.139 173.761 174.900 0.001 0.000 1.309 34 G CA -0.560 44.550 45.100 0.017 0.000 0.906 34 G HN 0.632 nan 8.290 nan 0.000 0.521 35 I N -0.103 120.452 120.570 -0.025 0.000 2.656 35 I HA 0.318 4.488 4.170 0.000 0.000 0.292 35 I C 0.271 176.342 176.117 -0.076 0.000 1.144 35 I CA -0.619 60.654 61.300 -0.045 0.000 1.038 35 I CB 2.270 40.257 38.000 -0.022 0.000 1.244 35 I HN 0.644 nan 8.210 nan 0.000 0.420 36 Q N 4.766 124.519 119.800 -0.078 0.000 2.409 36 Q HA 0.191 4.531 4.340 0.000 0.000 0.240 36 Q C 0.945 176.917 176.000 -0.046 0.000 1.226 36 Q CA 0.024 55.785 55.803 -0.071 0.000 0.895 36 Q CB 0.978 29.689 28.738 -0.046 0.000 1.491 36 Q HN 0.923 nan 8.270 nan 0.000 0.509 37 A N 2.772 125.544 122.820 -0.081 0.000 1.986 37 A HA -0.218 4.102 4.320 0.000 0.000 0.220 37 A C 2.007 179.570 177.584 -0.034 0.000 1.171 37 A CA 1.997 53.994 52.037 -0.066 0.000 0.640 37 A CB -0.370 18.562 19.000 -0.112 0.000 0.811 37 A HN 0.805 nan 8.150 nan 0.000 0.451 38 S N -1.122 114.554 115.700 -0.040 0.000 2.515 38 S HA -0.075 4.395 4.470 0.000 0.000 0.231 38 S C 0.895 175.489 174.600 -0.010 0.000 0.987 38 S CA 0.091 58.270 58.200 -0.034 0.000 0.936 38 S CB -0.634 62.531 63.200 -0.059 0.000 0.766 38 S HN 0.627 nan 8.310 nan 0.000 0.528 39 H N 4.346 123.364 119.070 -0.087 0.000 3.034 39 H HA 0.113 4.669 4.556 0.000 0.000 0.324 39 H C -1.514 173.779 175.328 -0.058 0.000 1.015 39 H CA -1.052 54.940 56.048 -0.093 0.000 1.429 39 H CB 1.196 30.882 29.762 -0.127 0.000 1.429 39 H HN 0.133 nan 8.280 nan 0.000 0.585 40 P HA -0.112 nan 4.420 nan 0.000 0.222 40 P C 0.707 178.113 177.300 0.176 0.000 1.147 40 P CA 0.961 64.115 63.100 0.090 0.000 0.790 40 P CB 0.436 32.154 31.700 0.030 0.000 0.780 41 D N -0.782 119.834 120.400 0.359 0.000 2.325 41 D HA 0.196 4.836 4.640 0.000 0.000 0.225 41 D C 0.153 176.478 176.300 0.042 0.000 1.096 41 D CA 0.169 54.291 54.000 0.203 0.000 0.844 41 D CB -0.242 40.743 40.800 0.309 0.000 0.925 41 D HN 0.130 nan 8.370 nan 0.000 0.513 42 L N -0.031 121.210 121.223 0.029 0.000 2.409 42 L HA 0.415 4.755 4.340 0.000 0.000 0.262 42 L C -0.629 176.234 176.870 -0.012 0.000 0.992 42 L CA -1.031 53.790 54.840 -0.032 0.000 0.817 42 L CB 2.107 44.111 42.059 -0.091 0.000 1.350 42 L HN -0.315 nan 8.230 nan 0.000 0.411 43 N N 1.634 120.318 118.700 -0.027 0.000 2.682 43 N HA 0.359 5.099 4.740 0.000 0.000 0.252 43 N C -1.414 174.064 175.510 -0.054 0.000 1.081 43 N CA -0.267 52.765 53.050 -0.030 0.000 0.844 43 N CB 1.303 39.775 38.487 -0.026 0.000 1.167 43 N HN 0.233 nan 8.380 nan 0.000 0.523 44 V N 3.220 123.105 119.914 -0.048 0.000 2.406 44 V HA 0.189 4.309 4.120 0.000 0.000 0.272 44 V C 1.321 177.366 176.094 -0.081 0.000 1.043 44 V CA -0.495 61.769 62.300 -0.060 0.000 0.915 44 V CB 1.295 33.117 31.823 -0.001 0.000 0.988 44 V HN 0.398 nan 8.190 nan 0.000 0.466 45 V N 3.895 123.682 119.914 -0.213 0.000 2.878 45 V HA 0.410 4.530 4.120 0.000 0.000 0.250 45 V C 1.168 177.159 176.094 -0.172 0.000 1.075 45 V CA 1.632 63.782 62.300 -0.249 0.000 1.096 45 V CB -0.031 31.532 31.823 -0.434 0.000 0.724 45 V HN 1.071 nan 8.190 nan 0.000 0.467 46 G N -2.066 106.629 108.800 -0.175 0.000 2.348 46 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 46 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 46 G C -0.509 174.320 174.900 -0.119 0.000 1.258 46 G CA 0.367 45.474 45.100 0.013 0.000 0.868 46 G HN 0.802 nan 8.290 nan 0.000 0.488 47 G N -1.924 106.582 108.800 -0.490 0.000 2.345 47 G HA2 0.742 4.702 3.960 0.000 0.000 0.285 47 G HA3 0.742 4.702 3.960 0.000 0.000 0.285 47 G C -0.904 173.259 174.900 -1.228 0.000 1.297 47 G CA 0.924 45.541 45.100 -0.805 0.000 0.875 47 G HN 2.324 nan 8.290 nan 0.000 0.506 48 A N -1.237 120.875 122.820 -1.180 0.000 2.566 48 A HA 0.976 5.296 4.320 0.000 0.000 0.292 48 A C -0.486 176.719 177.584 -0.632 0.000 1.112 48 A CA 0.314 51.780 52.037 -0.952 0.000 0.707 48 A CB 1.606 19.817 19.000 -1.316 0.000 1.302 48 A HN 2.141 nan 8.150 nan 0.000 0.409 49 S N -0.574 114.720 115.700 -0.677 0.000 2.594 49 S HA 0.689 5.159 4.470 0.000 0.000 0.296 49 S C -1.266 172.854 174.600 -0.800 0.000 1.124 49 S CA -0.367 57.545 58.200 -0.479 0.000 1.011 49 S CB 0.321 63.422 63.200 -0.166 0.000 1.016 49 S HN 0.606 nan 8.310 nan 0.000 0.485 50 F N 3.192 123.106 119.950 -0.059 0.000 2.683 50 F HA 0.395 4.922 4.527 0.000 0.000 0.306 50 F C 0.053 175.842 175.800 -0.019 0.000 1.102 50 F CA -0.235 57.744 58.000 -0.035 0.000 1.244 50 F CB 1.033 40.016 39.000 -0.030 0.000 1.029 50 F HN 0.298 nan 8.300 nan 0.000 0.545 51 V N 0.964 120.895 119.914 0.028 0.000 2.417 51 V HA 0.667 4.788 4.120 0.000 0.000 0.291 51 V C 0.377 176.464 176.094 -0.010 0.000 1.024 51 V CA -1.543 60.770 62.300 0.022 0.000 0.861 51 V CB 1.151 32.982 31.823 0.014 0.000 0.985 51 V HN 0.170 nan 8.190 nan 0.000 0.436 52 A N 3.716 126.537 122.820 0.000 0.000 2.546 52 A HA 0.499 4.819 4.320 0.000 0.000 0.243 52 A C 1.554 179.126 177.584 -0.020 0.000 1.063 52 A CA 0.769 52.800 52.037 -0.009 0.000 0.757 52 A CB -0.468 18.532 19.000 0.001 0.000 0.991 52 A HN 2.235 nan 8.150 nan 0.000 0.503 53 G N 1.543 110.327 108.800 -0.026 0.000 2.184 53 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 53 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 53 G C -0.084 174.793 174.900 -0.038 0.000 0.975 53 G CA 0.662 45.745 45.100 -0.029 0.000 0.642 53 G HN 1.059 nan 8.290 nan 0.000 0.536 54 E N 0.094 120.268 120.200 -0.043 0.000 2.199 54 E HA 0.723 5.073 4.350 0.000 0.000 0.265 54 E C 0.135 176.697 176.600 -0.063 0.000 0.882 54 E CA -0.306 56.062 56.400 -0.053 0.000 0.759 54 E CB 2.112 31.783 29.700 -0.048 0.000 1.148 54 E HN 0.621 nan 8.360 nan 0.000 0.412 58 N N 1.687 119.904 118.700 -0.804 0.000 2.279 58 N HA 0.298 5.038 4.740 0.000 0.000 0.226 58 N C -0.291 175.027 175.510 -0.319 0.000 1.126 58 N CA 0.494 53.154 53.050 -0.650 0.000 0.846 58 N CB 0.567 38.481 38.487 -0.956 0.000 1.050 58 N HN 0.371 nan 8.380 nan 0.000 0.502 59 T N -2.898 111.521 114.554 -0.224 0.000 2.909 59 T HA 0.319 4.669 4.350 0.000 0.000 0.299 59 T C -1.750 172.884 174.700 -0.110 0.000 1.073 59 T CA -0.854 61.157 62.100 -0.149 0.000 0.999 59 T CB 2.273 71.060 68.868 -0.134 0.000 1.098 59 T HN -0.008 nan 8.240 nan 0.000 0.477 60 D N 0.546 120.885 120.400 -0.100 0.000 2.476 60 D HA 0.479 5.119 4.640 0.000 0.000 0.251 60 D C 0.902 177.142 176.300 -0.100 0.000 1.291 60 D CA -0.461 53.486 54.000 -0.088 0.000 0.939 60 D CB 1.071 41.816 40.800 -0.091 0.000 1.221 60 D HN 0.811 nan 8.370 nan 0.000 0.567 61 G N 3.132 111.884 108.800 -0.080 0.000 3.141 61 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 61 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 61 G C 1.029 175.883 174.900 -0.076 0.000 1.170 61 G CA -0.017 45.036 45.100 -0.077 0.000 0.769 61 G HN 0.499 nan 8.290 nan 0.000 0.546 62 N N -1.026 117.628 118.700 -0.078 0.000 2.591 62 N HA 0.293 5.033 4.740 0.000 0.000 0.200 62 N C 1.766 177.208 175.510 -0.114 0.000 1.040 62 N CA 1.462 54.477 53.050 -0.058 0.000 0.911 62 N CB 0.358 38.834 38.487 -0.019 0.000 1.259 62 N HN 0.194 nan 8.380 nan 0.000 0.438 63 G N -0.685 108.013 108.800 -0.169 0.000 2.307 63 G HA2 -0.288 3.672 3.960 0.000 0.000 0.210 63 G HA3 -0.288 3.672 3.960 0.000 0.000 0.210 63 G C 0.862 175.732 174.900 -0.051 0.000 1.005 63 G CA 0.398 45.274 45.100 -0.374 0.000 0.634 63 G HN 0.472 nan 8.290 nan 0.000 0.496 64 H N 1.389 120.454 119.070 -0.010 0.000 2.289 64 H HA -0.136 4.420 4.556 0.000 0.000 0.296 64 H C 2.734 178.099 175.328 0.062 0.000 1.091 64 H CA 3.035 59.116 56.048 0.055 0.000 1.274 64 H CB -0.692 29.083 29.762 0.022 0.000 1.364 64 H HN 0.470 nan 8.280 nan 0.000 0.490 65 G N -0.530 108.343 108.800 0.121 0.000 2.446 65 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 65 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 65 G C 1.823 176.716 174.900 -0.011 0.000 1.168 65 G CA 1.485 46.617 45.100 0.054 0.000 0.771 65 G HN 0.454 nan 8.290 nan 0.000 0.551 66 T N -0.129 114.402 114.554 -0.038 0.000 2.684 66 T HA -0.163 4.187 4.350 0.000 0.000 0.267 66 T C 2.016 176.669 174.700 -0.078 0.000 1.036 66 T CA 1.351 63.399 62.100 -0.087 0.000 1.148 66 T CB -0.458 68.333 68.868 -0.129 0.000 0.863 66 T HN 0.383 nan 8.240 nan 0.000 0.436 67 H N 0.636 119.659 119.070 -0.079 0.000 2.290 67 H HA -0.078 4.478 4.556 0.000 0.000 0.298 67 H C 2.348 177.604 175.328 -0.119 0.000 1.087 67 H CA 1.774 57.790 56.048 -0.054 0.000 1.291 67 H CB -0.422 29.362 29.762 0.038 0.000 1.369 67 H HN 0.157 nan 8.280 nan 0.000 0.492 68 V N 1.287 121.184 119.914 -0.029 0.000 2.287 68 V HA -0.299 3.821 4.120 0.000 0.000 0.248 68 V C 3.049 179.085 176.094 -0.096 0.000 1.053 68 V CA 1.741 63.996 62.300 -0.076 0.000 1.027 68 V CB -1.286 30.484 31.823 -0.088 0.000 0.646 68 V HN 0.573 nan 8.190 nan 0.000 0.447 69 A N 0.522 123.292 122.820 -0.083 0.000 1.948 69 A HA -0.173 4.147 4.320 0.000 0.000 0.220 69 A C 2.403 179.909 177.584 -0.130 0.000 1.177 69 A CA 2.154 54.141 52.037 -0.083 0.000 0.636 69 A CB -1.244 17.713 19.000 -0.072 0.000 0.815 69 A HN 0.569 nan 8.150 nan 0.000 0.449 70 G N -1.516 107.168 108.800 -0.193 0.000 2.408 70 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 70 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 70 G C 1.536 176.306 174.900 -0.217 0.000 1.150 70 G CA 1.566 46.526 45.100 -0.234 0.000 0.776 70 G HN 0.443 nan 8.290 nan 0.000 0.542 71 T N 0.754 115.160 114.554 -0.246 0.000 2.821 71 T HA -0.061 4.289 4.350 0.000 0.000 0.267 71 T C 2.579 177.135 174.700 -0.241 0.000 1.046 71 T CA 1.129 63.053 62.100 -0.293 0.000 1.139 71 T CB -0.100 68.537 68.868 -0.385 0.000 0.871 71 T HN 0.086 nan 8.240 nan 0.000 0.454 72 V N 1.018 120.835 119.914 -0.163 0.000 2.270 72 V HA 0.082 4.203 4.120 0.000 0.000 0.245 72 V C 2.018 178.068 176.094 -0.074 0.000 1.043 72 V CA 1.633 63.874 62.300 -0.098 0.000 1.014 72 V CB -0.569 31.226 31.823 -0.045 0.000 0.645 72 V HN 0.509 nan 8.190 nan 0.000 0.447 73 A N -0.795 121.980 122.820 -0.075 0.000 2.610 73 A HA 0.731 5.051 4.320 0.000 0.000 0.290 73 A C 0.611 178.157 177.584 -0.063 0.000 1.001 73 A CA 0.279 52.283 52.037 -0.054 0.000 1.004 73 A CB -0.226 18.753 19.000 -0.035 0.000 1.220 73 A HN 0.476 nan 8.150 nan 0.000 0.507 74 A N 0.560 123.331 122.820 -0.082 0.000 2.546 74 A HA 0.451 4.771 4.320 0.000 0.000 0.243 74 A C 0.502 178.069 177.584 -0.028 0.000 1.063 74 A CA 0.088 52.085 52.037 -0.065 0.000 0.757 74 A CB -0.243 18.714 19.000 -0.071 0.000 0.991 74 A HN 0.640 nan 8.150 nan 0.000 0.503 75 L N 1.668 122.885 121.223 -0.010 0.000 2.543 75 L HA -0.026 4.315 4.340 0.000 0.000 0.285 75 L C 0.473 177.347 176.870 0.005 0.000 1.236 75 L CA 0.084 54.925 54.840 0.002 0.000 0.871 75 L CB 0.209 42.277 42.059 0.015 0.000 1.121 75 L HN 0.720 nan 8.230 nan 0.000 0.501 76 D N 2.946 123.348 120.400 0.002 0.000 2.380 76 D HA 0.224 4.864 4.640 0.000 0.000 0.230 76 D C -0.306 175.996 176.300 0.004 0.000 1.154 76 D CA -0.162 53.839 54.000 0.002 0.000 0.859 76 D CB 0.305 41.104 40.800 -0.001 0.000 1.045 76 D HN 0.621 nan 8.370 nan 0.000 0.495 77 N N 0.672 119.376 118.700 0.006 0.000 3.689 77 N HA 0.208 4.948 4.740 0.000 0.000 0.340 77 N C -0.333 175.181 175.510 0.005 0.000 1.466 77 N CA -0.469 52.586 53.050 0.008 0.000 0.673 77 N CB 0.340 38.836 38.487 0.016 0.000 3.077 77 N HN -0.039 nan 8.380 nan 0.000 0.535 78 T N -0.805 113.753 114.554 0.007 0.000 3.200 78 T HA 0.412 4.762 4.350 0.000 0.000 0.284 78 T C -0.669 174.030 174.700 -0.003 0.000 1.009 78 T CA 0.135 62.236 62.100 0.001 0.000 0.907 78 T CB -0.364 68.506 68.868 0.003 0.000 1.120 78 T HN 0.620 nan 8.240 nan 0.000 0.534 79 T N -1.119 113.435 114.554 -0.001 0.000 2.838 79 T HA 0.598 4.948 4.350 0.000 0.000 0.292 79 T C 0.808 175.475 174.700 -0.056 0.000 1.113 79 T CA 0.556 62.648 62.100 -0.014 0.000 1.008 79 T CB 1.152 70.040 68.868 0.032 0.000 1.259 79 T HN 0.318 nan 8.240 nan 0.000 0.520 80 G N 0.989 109.666 108.800 -0.204 0.000 2.651 80 G HA2 -0.241 3.719 3.960 0.000 0.000 0.315 80 G HA3 -0.241 3.719 3.960 0.000 0.000 0.315 80 G C 0.524 175.214 174.900 -0.349 0.000 1.258 80 G CA 1.380 46.122 45.100 -0.596 0.000 1.002 80 G HN 1.747 nan 8.290 nan 0.000 0.551 81 V N -2.410 117.417 119.914 -0.144 0.000 3.485 81 V HA 0.939 5.059 4.120 0.000 0.000 0.293 81 V C -0.012 176.072 176.094 -0.015 0.000 1.253 81 V CA -0.017 62.253 62.300 -0.050 0.000 0.991 81 V CB 1.508 33.304 31.823 -0.044 0.000 1.252 81 V HN 1.920 nan 8.190 nan 0.000 0.473 82 L N 0.478 121.693 121.223 -0.013 0.000 2.464 82 L HA 0.917 5.257 4.340 0.000 0.000 0.266 82 L C 0.053 176.903 176.870 -0.033 0.000 0.965 82 L CA 0.340 55.171 54.840 -0.015 0.000 0.833 82 L CB 1.426 43.484 42.059 -0.003 0.000 1.296 82 L HN 1.120 nan 8.230 nan 0.000 0.405 83 G N 2.527 111.302 108.800 -0.042 0.000 2.537 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.273 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.273 83 G C 0.710 175.587 174.900 -0.039 0.000 1.189 83 G CA -0.175 44.887 45.100 -0.063 0.000 0.881 83 G HN 0.618 nan 8.290 nan 0.000 0.535 84 V N 0.945 120.827 119.914 -0.053 0.000 2.343 84 V HA -0.001 4.119 4.120 0.000 0.000 0.247 84 V C 1.957 178.057 176.094 0.010 0.000 1.051 84 V CA 2.321 64.614 62.300 -0.013 0.000 1.036 84 V CB -0.507 31.304 31.823 -0.020 0.000 0.654 84 V HN 0.891 nan 8.190 nan 0.000 0.451 85 A N -0.637 122.184 122.820 0.001 0.000 3.317 85 A HA 0.563 4.883 4.320 0.000 0.000 0.307 85 A C -1.494 176.096 177.584 0.011 0.000 1.003 85 A CA -0.851 51.198 52.037 0.021 0.000 0.882 85 A CB 0.355 19.374 19.000 0.032 0.000 1.136 85 A HN 0.302 nan 8.150 nan 0.000 0.488 86 P HA -0.141 nan 4.420 nan 0.000 0.217 86 P C 1.149 178.451 177.300 0.004 0.000 1.148 86 P CA 1.545 64.644 63.100 -0.002 0.000 0.828 86 P CB 0.237 31.936 31.700 -0.002 0.000 0.783 87 S N -0.962 114.747 115.700 0.015 0.000 2.605 87 S HA 0.091 4.561 4.470 0.000 0.000 0.217 87 S C 0.863 175.479 174.600 0.025 0.000 0.958 87 S CA -0.375 57.836 58.200 0.018 0.000 0.919 87 S CB -0.549 62.664 63.200 0.021 0.000 0.780 87 S HN -0.009 nan 8.310 nan 0.000 0.507 88 V N 2.223 122.154 119.914 0.029 0.000 3.237 88 V HA 0.179 4.299 4.120 0.000 0.000 0.305 88 V C 0.058 176.172 176.094 0.033 0.000 1.096 88 V CA 0.041 62.367 62.300 0.043 0.000 1.130 88 V CB 1.339 33.192 31.823 0.050 0.000 1.048 88 V HN 0.306 nan 8.190 nan 0.000 0.484 89 S N 5.944 121.681 115.700 0.060 0.000 2.411 89 S HA 0.442 4.912 4.470 0.000 0.000 0.294 89 S C -0.515 174.102 174.600 0.027 0.000 1.115 89 S CA -0.286 57.935 58.200 0.034 0.000 1.071 89 S CB 0.690 63.967 63.200 0.129 0.000 0.967 89 S HN 0.625 nan 8.310 nan 0.000 0.488 90 L N 5.135 126.285 121.223 -0.121 0.000 2.272 90 L HA 0.551 4.891 4.340 0.000 0.000 0.289 90 L C -1.568 175.160 176.870 -0.236 0.000 1.032 90 L CA -0.329 54.468 54.840 -0.071 0.000 0.810 90 L CB 0.179 42.212 42.059 -0.044 0.000 1.205 90 L HN 0.511 nan 8.230 nan 0.000 0.422 91 Y N 3.740 124.099 120.300 0.099 0.000 2.409 91 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 91 Y C 0.292 176.235 175.900 0.073 0.000 1.033 91 Y CA -0.756 57.409 58.100 0.109 0.000 1.094 91 Y CB 1.909 40.497 38.460 0.214 0.000 1.210 91 Y HN 0.697 nan 8.280 nan 0.000 0.456 92 A N 2.891 125.805 122.820 0.156 0.000 2.256 92 A HA 0.687 5.007 4.320 0.000 0.000 0.317 92 A C -1.303 176.296 177.584 0.024 0.000 1.318 92 A CA -0.626 51.488 52.037 0.128 0.000 0.894 92 A CB 0.106 19.223 19.000 0.195 0.000 1.165 92 A HN 0.536 nan 8.150 nan 0.000 0.525 93 V N 3.740 123.656 119.914 0.003 0.000 2.313 93 V HA 0.250 4.370 4.120 0.000 0.000 0.278 93 V C 0.329 176.449 176.094 0.043 0.000 1.017 93 V CA -0.606 61.649 62.300 -0.074 0.000 0.823 93 V CB 1.123 32.918 31.823 -0.047 0.000 1.010 93 V HN 0.883 nan 8.190 nan 0.000 0.443 94 K N 3.808 124.231 120.400 0.037 0.000 2.310 94 K HA 0.330 4.650 4.320 0.000 0.000 0.290 94 K C 0.640 177.308 176.600 0.114 0.000 1.077 94 K CA -0.103 56.219 56.287 0.059 0.000 0.922 94 K CB 1.015 33.529 32.500 0.023 0.000 1.057 94 K HN 0.635 nan 8.250 nan 0.000 0.479 95 V N 2.573 122.549 119.914 0.104 0.000 3.548 95 V HA 0.301 4.421 4.120 0.000 0.000 0.279 95 V C -0.055 176.072 176.094 0.055 0.000 1.446 95 V CA -0.299 62.066 62.300 0.109 0.000 1.023 95 V CB -0.166 31.713 31.823 0.094 0.000 0.820 95 V HN 0.473 nan 8.190 nan 0.000 0.438 96 L N 2.560 123.804 121.223 0.036 0.000 2.333 96 L HA 0.554 4.894 4.340 0.000 0.000 0.269 96 L C 0.150 177.018 176.870 -0.004 0.000 1.010 96 L CA -0.595 54.245 54.840 0.001 0.000 0.818 96 L CB 1.917 43.966 42.059 -0.017 0.000 1.306 96 L HN 0.457 nan 8.230 nan 0.000 0.430 97 N N -0.752 117.935 118.700 -0.021 0.000 2.405 97 N HA 0.138 4.878 4.740 0.000 0.000 0.269 97 N C 0.601 176.092 175.510 -0.031 0.000 1.249 97 N CA -0.669 52.367 53.050 -0.023 0.000 0.974 97 N CB 1.099 39.572 38.487 -0.025 0.000 1.204 97 N HN 0.467 nan 8.380 nan 0.000 0.565 98 S N -0.541 115.140 115.700 -0.031 0.000 2.387 98 S HA -0.134 4.336 4.470 0.000 0.000 0.230 98 S C 1.434 176.013 174.600 -0.035 0.000 1.035 98 S CA 1.442 59.622 58.200 -0.034 0.000 1.014 98 S CB -0.512 62.668 63.200 -0.033 0.000 0.836 98 S HN 0.619 nan 8.310 nan 0.000 0.466 99 S N -0.446 115.232 115.700 -0.038 0.000 2.593 99 S HA 0.351 4.821 4.470 0.000 0.000 0.217 99 S C 1.335 175.899 174.600 -0.059 0.000 0.966 99 S CA 0.525 58.700 58.200 -0.041 0.000 0.914 99 S CB 0.431 63.609 63.200 -0.037 0.000 0.776 99 S HN 0.785 nan 8.310 nan 0.000 0.523 100 G N 1.933 110.691 108.800 -0.069 0.000 2.141 100 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 100 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 100 G C 0.104 174.935 174.900 -0.115 0.000 0.982 100 G CA 0.244 45.276 45.100 -0.114 0.000 0.662 100 G HN 0.921 nan 8.290 nan 0.000 0.527 101 S N -1.058 114.592 115.700 -0.083 0.000 2.599 101 S HA 0.950 5.420 4.470 0.000 0.000 0.294 101 S C 0.090 174.648 174.600 -0.070 0.000 1.094 101 S CA 0.352 58.502 58.200 -0.084 0.000 0.931 101 S CB 2.776 65.926 63.200 -0.083 0.000 1.093 101 S HN 1.782 nan 8.310 nan 0.000 0.488 102 G N 0.446 109.196 108.800 -0.084 0.000 2.798 102 G HA2 0.662 4.622 3.960 0.000 0.000 0.286 102 G HA3 0.662 4.622 3.960 0.000 0.000 0.286 102 G C -0.733 174.088 174.900 -0.131 0.000 1.389 102 G CA -0.470 44.586 45.100 -0.075 0.000 0.894 102 G HN 1.382 nan 8.290 nan 0.000 0.488 103 S N -1.155 114.488 115.700 -0.094 0.000 2.578 103 S HA 0.397 4.867 4.470 0.000 0.000 0.283 103 S C 0.775 175.322 174.600 -0.089 0.000 1.195 103 S CA -0.562 57.561 58.200 -0.128 0.000 1.050 103 S CB 1.084 64.261 63.200 -0.038 0.000 1.012 103 S HN 0.491 nan 8.310 nan 0.000 0.511 104 Y N 1.975 122.282 120.300 0.011 0.000 2.165 104 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 104 Y C 3.107 179.005 175.900 -0.003 0.000 1.155 104 Y CA 1.637 59.743 58.100 0.010 0.000 1.164 104 Y CB -1.110 37.355 38.460 0.008 0.000 0.978 104 Y HN 0.868 nan 8.280 nan 0.000 0.513 105 S N -0.679 115.111 115.700 0.149 0.000 2.402 105 S HA -0.099 4.371 4.470 0.000 0.000 0.229 105 S C 2.363 176.974 174.600 0.018 0.000 1.021 105 S CA 0.845 59.087 58.200 0.070 0.000 0.974 105 S CB -1.212 62.024 63.200 0.059 0.000 0.800 105 S HN 0.478 nan 8.310 nan 0.000 0.484 106 G N 2.372 111.192 108.800 0.033 0.000 2.421 106 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 106 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 106 G C 1.398 176.273 174.900 -0.043 0.000 1.171 106 G CA 0.967 46.085 45.100 0.030 0.000 0.775 106 G HN 0.552 nan 8.290 nan 0.000 0.543 107 I N 0.481 121.055 120.570 0.007 0.000 2.099 107 I HA -0.197 3.973 4.170 0.000 0.000 0.239 107 I C 2.813 178.915 176.117 -0.025 0.000 1.066 107 I CA 0.804 62.114 61.300 0.017 0.000 1.324 107 I CB -0.646 37.397 38.000 0.072 0.000 1.037 107 I HN 0.017 nan 8.210 nan 0.000 0.401 108 V N 0.702 120.614 119.914 -0.004 0.000 2.324 108 V HA -0.313 3.807 4.120 0.000 0.000 0.250 108 V C 2.580 178.595 176.094 -0.132 0.000 1.060 108 V CA 2.361 64.640 62.300 -0.035 0.000 1.042 108 V CB -0.801 31.020 31.823 -0.004 0.000 0.650 108 V HN 0.409 nan 8.190 nan 0.000 0.450 109 S N 0.630 116.179 115.700 -0.252 0.000 2.356 109 S HA -0.144 4.326 4.470 0.000 0.000 0.223 109 S C 2.124 176.286 174.600 -0.730 0.000 1.032 109 S CA 1.429 59.297 58.200 -0.552 0.000 1.005 109 S CB -0.865 61.849 63.200 -0.809 0.000 0.867 109 S HN 0.695 nan 8.310 nan 0.000 0.449 110 G N 1.592 110.006 108.800 -0.644 0.000 2.442 110 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 110 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 110 G C 1.344 176.250 174.900 0.009 0.000 1.141 110 G CA 0.703 45.660 45.100 -0.240 0.000 0.763 110 G HN 0.485 nan 8.290 nan 0.000 0.554 111 I N 0.350 120.908 120.570 -0.021 0.000 2.252 111 I HA -0.114 4.056 4.170 0.000 0.000 0.245 111 I C 2.706 178.845 176.117 0.036 0.000 1.102 111 I CA 1.175 62.498 61.300 0.037 0.000 1.385 111 I CB -0.218 37.800 38.000 0.029 0.000 1.064 111 I HN 0.231 nan 8.210 nan 0.000 0.414 112 E N -0.247 119.948 120.200 -0.008 0.000 2.208 112 E HA -0.250 4.100 4.350 0.000 0.000 0.193 112 E C 1.818 178.435 176.600 0.028 0.000 0.988 112 E CA 1.065 57.461 56.400 -0.008 0.000 0.828 112 E CB -0.137 29.542 29.700 -0.034 0.000 0.763 112 E HN 0.546 nan 8.360 nan 0.000 0.478 113 W N 1.601 122.840 121.300 -0.100 0.000 2.354 113 W HA -0.202 4.458 4.660 0.000 0.000 0.315 113 W C 2.382 178.881 176.519 -0.032 0.000 1.206 113 W CA 2.069 59.400 57.345 -0.023 0.000 1.290 113 W CB -0.304 29.209 29.460 0.089 0.000 1.152 113 W HN 0.007 nan 8.180 nan 0.000 0.489 114 A N -0.291 122.702 122.820 0.288 0.000 1.978 114 A HA -0.202 4.118 4.320 0.000 0.000 0.220 114 A C 1.842 179.363 177.584 -0.105 0.000 1.170 114 A CA 2.437 54.535 52.037 0.101 0.000 0.636 114 A CB -1.279 17.846 19.000 0.207 0.000 0.810 114 A HN 0.370 nan 8.150 nan 0.000 0.448 115 T N -0.709 113.798 114.554 -0.079 0.000 2.851 115 T HA -0.072 4.278 4.350 0.000 0.000 0.262 115 T C 1.963 176.565 174.700 -0.164 0.000 1.043 115 T CA 1.724 63.766 62.100 -0.096 0.000 1.140 115 T CB -0.445 68.392 68.868 -0.051 0.000 0.872 115 T HN 0.511 nan 8.240 nan 0.000 0.446 116 T N 2.493 116.922 114.554 -0.208 0.000 2.881 116 T HA -0.034 4.316 4.350 0.000 0.000 0.270 116 T C 1.567 176.051 174.700 -0.361 0.000 1.068 116 T CA 0.779 62.730 62.100 -0.249 0.000 1.131 116 T CB -0.182 68.546 68.868 -0.233 0.000 0.871 116 T HN 0.410 nan 8.240 nan 0.000 0.479 117 N N 0.290 118.663 118.700 -0.546 0.000 2.270 117 N HA 0.179 4.919 4.740 0.000 0.000 0.198 117 N C 1.096 176.338 175.510 -0.447 0.000 1.117 117 N CA 0.415 53.078 53.050 -0.645 0.000 0.845 117 N CB 0.798 38.540 38.487 -1.241 0.000 0.980 117 N HN 0.474 nan 8.380 nan 0.000 0.486 118 G N 1.624 110.241 108.800 -0.306 0.000 2.182 118 G HA2 -0.237 3.724 3.960 0.000 0.000 0.248 118 G HA3 -0.237 3.724 3.960 0.000 0.000 0.248 118 G C 0.181 174.975 174.900 -0.177 0.000 1.042 118 G CA -0.199 44.781 45.100 -0.201 0.000 0.775 118 G HN 0.097 nan 8.290 nan 0.000 0.501 119 M N 0.566 120.053 119.600 -0.188 0.000 2.239 119 M HA 0.200 4.680 4.480 0.000 0.000 0.348 119 M C 1.155 177.436 176.300 -0.032 0.000 1.239 119 M CA 0.008 55.247 55.300 -0.102 0.000 1.114 119 M CB 0.363 32.936 32.600 -0.045 0.000 1.641 119 M HN 0.119 nan 8.290 nan 0.000 0.453 120 D N 1.583 121.987 120.400 0.006 0.000 2.183 120 D HA 0.071 4.711 4.640 0.000 0.000 0.205 120 D C 0.107 176.438 176.300 0.052 0.000 0.962 120 D CA 1.101 55.117 54.000 0.027 0.000 0.849 120 D CB 0.617 41.440 40.800 0.037 0.000 0.978 120 D HN 0.331 nan 8.370 nan 0.000 0.488 121 V N 1.471 121.426 119.914 0.068 0.000 2.638 121 V HA 0.402 4.522 4.120 0.000 0.000 0.306 121 V C -0.271 175.879 176.094 0.094 0.000 1.052 121 V CA -0.727 61.622 62.300 0.082 0.000 0.885 121 V CB 2.733 34.605 31.823 0.082 0.000 0.999 121 V HN -0.112 nan 8.190 nan 0.000 0.424 122 I N 3.510 124.136 120.570 0.094 0.000 2.389 122 I HA 0.416 4.586 4.170 0.000 0.000 0.288 122 I C -0.354 175.819 176.117 0.094 0.000 0.999 122 I CA -0.354 61.008 61.300 0.103 0.000 1.129 122 I CB 1.819 39.879 38.000 0.100 0.000 1.288 122 I HN 0.674 nan 8.210 nan 0.000 0.444 123 N N 7.142 125.900 118.700 0.096 0.000 2.421 123 N HA 0.559 5.299 4.740 0.000 0.000 0.285 123 N C -1.183 174.382 175.510 0.091 0.000 1.027 123 N CA -0.384 52.717 53.050 0.085 0.000 0.918 123 N CB 1.008 39.540 38.487 0.074 0.000 1.152 123 N HN 0.462 nan 8.380 nan 0.000 0.485 124 M N 2.276 121.929 119.600 0.088 0.000 1.999 124 M HA 0.241 4.721 4.480 0.000 0.000 0.299 124 M C -0.730 175.630 176.300 0.100 0.000 0.900 124 M CA -0.474 54.884 55.300 0.096 0.000 0.904 124 M CB 1.500 34.158 32.600 0.095 0.000 1.477 124 M HN 0.376 nan 8.290 nan 0.000 0.403 125 S N 4.909 120.686 115.700 0.129 0.000 3.681 125 S HA 0.554 5.024 4.470 0.000 0.000 0.203 125 S C -0.532 174.179 174.600 0.185 0.000 1.408 125 S CA -0.629 57.673 58.200 0.170 0.000 0.942 125 S CB -0.720 62.605 63.200 0.208 0.000 1.437 125 S HN 0.587 nan 8.310 nan 0.000 0.482 126 L N -2.013 119.271 121.223 0.100 0.000 2.940 126 L HA 1.052 5.392 4.340 0.000 0.000 0.270 126 L C -0.624 176.271 176.870 0.042 0.000 1.030 126 L CA -0.693 54.173 54.840 0.043 0.000 0.928 126 L CB 0.873 42.956 42.059 0.039 0.000 1.506 126 L HN 0.227 nan 8.230 nan 0.000 0.405 127 G N -1.549 107.266 108.800 0.026 0.000 2.442 127 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 127 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 127 G C -1.361 173.564 174.900 0.043 0.000 1.564 127 G CA -0.023 45.101 45.100 0.040 0.000 0.828 127 G HN 1.214 nan 8.290 nan 0.000 0.571 128 G N -1.236 107.624 108.800 0.101 0.000 2.642 128 G HA2 0.747 4.707 3.960 0.000 0.000 0.293 128 G HA3 0.747 4.707 3.960 0.000 0.000 0.293 128 G C 0.833 175.847 174.900 0.189 0.000 1.341 128 G CA 0.353 45.523 45.100 0.116 0.000 0.916 128 G HN 1.587 nan 8.290 nan 0.000 0.474 129 A N -0.065 122.851 122.820 0.160 0.000 1.930 129 A HA 0.317 4.637 4.320 0.000 0.000 0.217 129 A C 1.453 179.205 177.584 0.280 0.000 1.175 129 A CA 1.584 53.725 52.037 0.173 0.000 0.627 129 A CB -0.292 18.768 19.000 0.100 0.000 0.815 129 A HN 0.630 nan 8.150 nan 0.000 0.443 130 S N -2.014 113.810 115.700 0.206 0.000 2.568 130 S HA 0.615 5.085 4.470 0.000 0.000 0.302 130 S C 0.531 175.035 174.600 -0.161 0.000 1.082 130 S CA -0.375 57.803 58.200 -0.036 0.000 1.009 130 S CB 1.786 64.978 63.200 -0.014 0.000 1.069 130 S HN 0.588 nan 8.310 nan 0.000 0.500 131 G N 0.979 109.308 108.800 -0.785 0.000 2.945 131 G HA2 0.772 4.732 3.960 0.000 0.000 0.156 131 G HA3 0.772 4.732 3.960 0.000 0.000 0.156 131 G C -0.479 174.095 174.900 -0.544 0.000 1.375 131 G CA -0.151 44.635 45.100 -0.523 0.000 1.039 131 G HN 1.172 nan 8.290 nan 0.000 0.586 132 S N -3.290 112.222 115.700 -0.314 0.000 2.627 132 S HA 0.383 4.853 4.470 0.000 0.000 0.268 132 S C 0.732 175.225 174.600 -0.177 0.000 1.130 132 S CA 0.553 58.543 58.200 -0.350 0.000 0.819 132 S CB 0.941 63.832 63.200 -0.515 0.000 1.100 132 S HN 1.177 nan 8.310 nan 0.000 0.465 133 T N -1.088 113.369 114.554 -0.162 0.000 2.821 133 T HA 0.072 4.422 4.350 0.000 0.000 0.267 133 T C 2.041 176.663 174.700 -0.130 0.000 1.046 133 T CA 1.345 63.368 62.100 -0.128 0.000 1.139 133 T CB -0.973 67.837 68.868 -0.098 0.000 0.871 133 T HN 1.177 nan 8.240 nan 0.000 0.454 134 A N 1.503 124.254 122.820 -0.116 0.000 1.898 134 A HA 0.147 4.467 4.320 0.000 0.000 0.216 134 A C 2.483 180.015 177.584 -0.088 0.000 1.181 134 A CA 1.637 53.622 52.037 -0.087 0.000 0.620 134 A CB -0.847 18.117 19.000 -0.061 0.000 0.819 134 A HN 0.534 nan 8.150 nan 0.000 0.442 135 M N -0.700 118.852 119.600 -0.080 0.000 2.117 135 M HA -0.179 4.301 4.480 0.000 0.000 0.262 135 M C 2.215 178.408 176.300 -0.178 0.000 1.065 135 M CA 2.210 57.494 55.300 -0.026 0.000 1.114 135 M CB -0.175 32.499 32.600 0.123 0.000 1.361 135 M HN 0.459 nan 8.290 nan 0.000 0.408 136 K N -0.273 119.902 120.400 -0.374 0.000 2.057 136 K HA -0.202 4.118 4.320 0.000 0.000 0.206 136 K C 1.866 178.248 176.600 -0.363 0.000 1.050 136 K CA 1.637 57.492 56.287 -0.721 0.000 0.935 136 K CB -0.052 32.048 32.500 -0.668 0.000 0.715 136 K HN 0.503 nan 8.250 nan 0.000 0.439 137 Q N -0.201 119.471 119.800 -0.213 0.000 2.050 137 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 137 Q C 2.125 178.068 176.000 -0.094 0.000 0.980 137 Q CA 1.574 57.301 55.803 -0.127 0.000 0.840 137 Q CB -0.168 28.516 28.738 -0.091 0.000 0.898 137 Q HN 0.396 nan 8.270 nan 0.000 0.424 138 A N 0.632 123.400 122.820 -0.087 0.000 1.908 138 A HA -0.188 4.132 4.320 0.000 0.000 0.218 138 A C 2.303 179.868 177.584 -0.032 0.000 1.181 138 A CA 1.978 53.986 52.037 -0.048 0.000 0.627 138 A CB -0.977 18.003 19.000 -0.033 0.000 0.818 138 A HN 0.361 nan 8.150 nan 0.000 0.445 139 V N -2.393 117.487 119.914 -0.057 0.000 2.591 139 V HA -0.105 4.015 4.120 0.000 0.000 0.249 139 V C 1.687 177.790 176.094 0.014 0.000 1.053 139 V CA 2.053 64.345 62.300 -0.014 0.000 1.068 139 V CB -0.817 31.005 31.823 -0.001 0.000 0.689 139 V HN 0.340 nan 8.190 nan 0.000 0.462 140 D N 1.253 121.638 120.400 -0.026 0.000 2.117 140 D HA -0.123 4.517 4.640 0.000 0.000 0.198 140 D C 2.124 178.463 176.300 0.065 0.000 0.982 140 D CA 1.964 55.982 54.000 0.030 0.000 0.828 140 D CB -0.440 40.342 40.800 -0.029 0.000 0.967 140 D HN 0.637 nan 8.370 nan 0.000 0.464 141 N N 0.250 118.961 118.700 0.018 0.000 2.106 141 N HA -0.079 4.661 4.740 0.000 0.000 0.188 141 N C 1.835 177.357 175.510 0.020 0.000 1.029 141 N CA 0.915 53.969 53.050 0.007 0.000 0.848 141 N CB 0.056 38.533 38.487 -0.016 0.000 1.007 141 N HN 0.046 nan 8.380 nan 0.000 0.423 142 A N 0.734 123.577 122.820 0.039 0.000 1.892 142 A HA -0.247 4.073 4.320 0.000 0.000 0.218 142 A C 2.041 179.679 177.584 0.090 0.000 1.188 142 A CA 1.458 53.526 52.037 0.052 0.000 0.631 142 A CB -1.069 17.971 19.000 0.067 0.000 0.822 142 A HN 0.531 nan 8.150 nan 0.000 0.447 143 Y N 0.360 120.654 120.300 -0.010 0.000 2.314 143 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 143 Y C 2.554 178.449 175.900 -0.009 0.000 1.129 143 Y CA 0.815 58.913 58.100 -0.003 0.000 1.201 143 Y CB -0.474 37.989 38.460 0.005 0.000 0.999 143 Y HN 0.295 nan 8.280 nan 0.000 0.541 144 A N 0.376 123.174 122.820 -0.037 0.000 1.968 144 A HA -0.079 4.241 4.320 0.000 0.000 0.217 144 A C 2.162 179.681 177.584 -0.108 0.000 1.169 144 A CA 1.079 53.051 52.037 -0.109 0.000 0.638 144 A CB -0.398 18.583 19.000 -0.033 0.000 0.812 144 A HN 0.425 nan 8.150 nan 0.000 0.446 145 R N -1.217 119.242 120.500 -0.068 0.000 2.313 145 R HA 0.126 4.466 4.340 0.000 0.000 0.199 145 R C 1.085 177.341 176.300 -0.074 0.000 0.958 145 R CA 0.641 56.703 56.100 -0.063 0.000 1.047 145 R CB -0.074 30.199 30.300 -0.045 0.000 0.955 145 R HN 0.710 nan 8.270 nan 0.000 0.481 146 G N 0.690 109.426 108.800 -0.107 0.000 2.144 146 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 146 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 146 G C 0.141 175.017 174.900 -0.040 0.000 0.988 146 G CA -0.042 44.995 45.100 -0.105 0.000 0.659 146 G HN 0.117 nan 8.290 nan 0.000 0.522 147 V N 0.576 120.497 119.914 0.013 0.000 2.686 147 V HA 0.575 4.695 4.120 0.000 0.000 0.295 147 V C 0.987 177.182 176.094 0.168 0.000 1.057 147 V CA -0.762 61.579 62.300 0.068 0.000 1.012 147 V CB 1.902 33.765 31.823 0.068 0.000 1.006 147 V HN 0.273 nan 8.190 nan 0.000 0.477 148 V N 4.563 124.566 119.914 0.149 0.000 2.364 148 V HA 0.307 4.427 4.120 0.000 0.000 0.272 148 V C -0.084 176.087 176.094 0.128 0.000 1.036 148 V CA -0.359 62.046 62.300 0.174 0.000 0.880 148 V CB 1.239 33.137 31.823 0.126 0.000 0.991 148 V HN 0.631 nan 8.190 nan 0.000 0.460 149 V N 5.885 125.864 119.914 0.109 0.000 2.357 149 V HA 0.556 4.676 4.120 0.000 0.000 0.284 149 V C -0.169 175.941 176.094 0.027 0.000 1.018 149 V CA -0.568 61.769 62.300 0.062 0.000 0.841 149 V CB 1.515 33.367 31.823 0.049 0.000 0.991 149 V HN 0.583 nan 8.190 nan 0.000 0.437 150 V N 3.308 123.250 119.914 0.046 0.000 2.604 150 V HA 0.961 5.082 4.120 0.000 0.000 0.305 150 V C 0.177 176.302 176.094 0.051 0.000 1.043 150 V CA -0.431 61.894 62.300 0.042 0.000 0.888 150 V CB 1.638 33.494 31.823 0.055 0.000 0.995 150 V HN 1.074 nan 8.190 nan 0.000 0.429 151 A N 2.907 125.751 122.820 0.041 0.000 2.515 151 A HA 0.966 5.286 4.320 0.000 0.000 0.296 151 A C -0.236 177.369 177.584 0.035 0.000 1.094 151 A CA -0.374 51.690 52.037 0.045 0.000 0.718 151 A CB 1.724 20.749 19.000 0.041 0.000 1.307 151 A HN 1.510 nan 8.150 nan 0.000 0.408 152 A N 0.434 123.282 122.820 0.048 0.000 2.409 152 A HA 0.561 4.881 4.320 0.000 0.000 0.262 152 A C 1.249 178.839 177.584 0.010 0.000 1.113 152 A CA 0.276 52.342 52.037 0.049 0.000 0.790 152 A CB 0.117 19.166 19.000 0.081 0.000 1.046 152 A HN 2.119 nan 8.150 nan 0.000 0.496 153 A N 2.292 125.108 122.820 -0.008 0.000 2.015 153 A HA 0.443 4.763 4.320 0.000 0.000 0.219 153 A C 1.341 178.892 177.584 -0.055 0.000 1.163 153 A CA 1.498 53.500 52.037 -0.058 0.000 0.646 153 A CB -0.599 18.354 19.000 -0.078 0.000 0.806 153 A HN 2.689 nan 8.150 nan 0.000 0.448 154 G N -1.611 107.187 108.800 -0.004 0.000 2.379 154 G HA2 0.148 4.108 3.960 0.000 0.000 0.609 154 G HA3 0.148 4.108 3.960 0.000 0.000 0.609 154 G C -0.960 173.972 174.900 0.055 0.000 1.484 154 G CA -0.412 44.690 45.100 0.003 0.000 0.921 154 G HN 0.124 nan 8.290 nan 0.000 0.658 155 N N 0.652 119.389 118.700 0.062 0.000 2.538 155 N HA 0.240 4.980 4.740 0.000 0.000 0.291 155 N C 1.010 176.575 175.510 0.092 0.000 1.323 155 N CA 0.095 53.221 53.050 0.125 0.000 0.934 155 N CB 1.418 39.935 38.487 0.050 0.000 1.255 155 N HN 0.330 nan 8.380 nan 0.000 0.509 156 S N -0.391 115.343 115.700 0.057 0.000 2.524 156 S HA 0.249 4.719 4.470 0.000 0.000 0.216 156 S C 1.199 175.819 174.600 0.033 0.000 0.987 156 S CA 0.350 58.568 58.200 0.029 0.000 0.909 156 S CB 0.218 63.415 63.200 -0.005 0.000 0.781 156 S HN 0.718 nan 8.310 nan 0.000 0.521 157 G N 2.219 111.047 108.800 0.046 0.000 2.645 157 G HA2 -0.279 3.681 3.960 0.000 0.000 0.246 157 G HA3 -0.279 3.681 3.960 0.000 0.000 0.246 157 G C -0.477 174.421 174.900 -0.005 0.000 1.322 157 G CA -0.062 45.056 45.100 0.030 0.000 0.898 157 G HN 0.759 nan 8.290 nan 0.000 0.573 158 N N -1.793 116.921 118.700 0.023 0.000 2.292 158 N HA 0.710 5.450 4.740 0.000 0.000 0.303 158 N C -0.628 174.927 175.510 0.076 0.000 1.140 158 N CA 0.002 53.080 53.050 0.047 0.000 0.788 158 N CB 2.368 40.931 38.487 0.127 0.000 1.361 158 N HN 1.458 nan 8.380 nan 0.000 0.489 159 S N 0.468 116.220 115.700 0.086 0.000 2.446 159 S HA 0.611 5.081 4.470 0.000 0.000 0.230 159 S C 0.401 175.046 174.600 0.074 0.000 1.051 159 S CA -0.204 58.039 58.200 0.072 0.000 1.113 159 S CB 0.028 63.256 63.200 0.047 0.000 1.184 159 S HN 1.531 nan 8.310 nan 0.000 0.435 160 G N 2.746 111.593 108.800 0.077 0.000 2.525 160 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 160 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 160 G C 0.744 175.671 174.900 0.044 0.000 1.238 160 G CA 0.209 45.337 45.100 0.048 0.000 0.926 160 G HN 1.888 nan 8.290 nan 0.000 0.574 161 S N 0.120 115.818 115.700 -0.003 0.000 2.603 161 S HA 0.285 4.755 4.470 0.000 0.000 0.220 161 S C 1.155 175.812 174.600 0.094 0.000 0.967 161 S CA 1.372 59.535 58.200 -0.060 0.000 0.920 161 S CB -0.608 62.533 63.200 -0.097 0.000 0.773 161 S HN 1.016 nan 8.310 nan 0.000 0.529 162 T N 2.886 117.512 114.554 0.120 0.000 2.901 162 T HA 0.104 4.454 4.350 0.000 0.000 0.301 162 T C -0.051 174.719 174.700 0.116 0.000 1.012 162 T CA -0.223 61.939 62.100 0.104 0.000 1.135 162 T CB 0.416 69.318 68.868 0.055 0.000 0.936 162 T HN 0.518 nan 8.240 nan 0.000 0.539 163 N N 1.551 120.279 118.700 0.046 0.000 2.430 163 N HA 0.155 4.895 4.740 0.000 0.000 0.265 163 N C 0.772 176.227 175.510 -0.092 0.000 1.100 163 N CA -0.466 52.543 53.050 -0.069 0.000 0.961 163 N CB 0.508 38.961 38.487 -0.056 0.000 1.075 163 N HN 0.652 nan 8.380 nan 0.000 0.478 164 T N 1.164 115.630 114.554 -0.147 0.000 3.228 164 T HA 0.290 4.640 4.350 0.000 0.000 0.278 164 T C 0.499 175.116 174.700 -0.137 0.000 1.014 164 T CA -0.408 61.626 62.100 -0.110 0.000 0.904 164 T CB -0.468 68.352 68.868 -0.080 0.000 1.110 164 T HN 0.307 nan 8.240 nan 0.000 0.541 165 I N 2.045 122.501 120.570 -0.190 0.000 2.519 165 I HA 0.552 4.722 4.170 0.000 0.000 0.287 165 I C 1.180 177.133 176.117 -0.273 0.000 1.047 165 I CA -0.381 60.785 61.300 -0.224 0.000 1.381 165 I CB 1.023 38.868 38.000 -0.258 0.000 1.417 165 I HN 0.342 nan 8.210 nan 0.000 0.540 166 G N 4.321 112.966 108.800 -0.259 0.000 2.753 166 G HA2 0.510 4.470 3.960 0.000 0.000 0.285 166 G HA3 0.510 4.470 3.960 0.000 0.000 0.285 166 G C -1.483 173.127 174.900 -0.482 0.000 1.344 166 G CA -0.428 44.506 45.100 -0.277 0.000 1.050 166 G HN 0.362 nan 8.290 nan 0.000 0.532 167 Y N 0.075 120.294 120.300 -0.136 0.000 2.334 167 Y HA 0.350 4.901 4.550 0.000 0.000 0.328 167 Y C -1.168 174.707 175.900 -0.042 0.000 1.130 167 Y CA -1.914 56.066 58.100 -0.201 0.000 1.163 167 Y CB 2.380 40.704 38.460 -0.227 0.000 1.207 167 Y HN 0.294 nan 8.280 nan 0.000 0.471 168 P HA 0.055 nan 4.420 nan 0.000 0.255 168 P C 0.864 178.153 177.300 -0.019 0.000 1.248 168 P CA 0.726 63.912 63.100 0.143 0.000 0.807 168 P CB 0.204 32.109 31.700 0.343 0.000 1.150 169 A N 1.583 124.340 122.820 -0.106 0.000 1.927 169 A HA -0.244 4.077 4.320 0.000 0.000 0.220 169 A C 2.344 179.804 177.584 -0.206 0.000 1.185 169 A CA 1.978 53.938 52.037 -0.129 0.000 0.639 169 A CB -1.321 17.597 19.000 -0.138 0.000 0.820 169 A HN 0.143 nan 8.150 nan 0.000 0.451 170 K N -1.757 118.382 120.400 -0.435 0.000 2.209 170 K HA -0.118 4.202 4.320 0.000 0.000 0.204 170 K C -0.419 176.046 176.600 -0.225 0.000 1.048 170 K CA 0.379 56.379 56.287 -0.478 0.000 0.940 170 K CB -0.219 31.696 32.500 -0.975 0.000 0.729 170 K HN 0.501 nan 8.250 nan 0.000 0.451 171 Y N 1.853 122.128 120.300 -0.041 0.000 2.610 171 Y HA -0.098 4.452 4.550 0.000 0.000 0.332 171 Y C 1.176 177.050 175.900 -0.044 0.000 1.201 171 Y CA -0.435 57.680 58.100 0.025 0.000 1.465 171 Y CB 0.338 38.835 38.460 0.062 0.000 1.283 171 Y HN 0.206 nan 8.280 nan 0.000 0.563 172 D N -1.239 119.242 120.400 0.135 0.000 2.363 172 D HA -0.101 4.539 4.640 0.000 0.000 0.226 172 D C 0.931 177.182 176.300 -0.082 0.000 1.020 172 D CA 0.814 54.824 54.000 0.017 0.000 0.892 172 D CB -0.422 40.396 40.800 0.030 0.000 0.900 172 D HN 0.386 nan 8.370 nan 0.000 0.531 173 S N -0.941 114.695 115.700 -0.106 0.000 2.575 173 S HA 0.240 4.710 4.470 0.000 0.000 0.215 173 S C 0.630 174.949 174.600 -0.469 0.000 0.966 173 S CA -0.550 57.421 58.200 -0.382 0.000 0.911 173 S CB 0.197 63.301 63.200 -0.161 0.000 0.780 173 S HN 0.081 nan 8.310 nan 0.000 0.514 174 V N 1.889 121.683 119.914 -0.200 0.000 2.680 174 V HA 0.473 4.593 4.120 0.000 0.000 0.309 174 V C -0.401 175.634 176.094 -0.099 0.000 1.052 174 V CA -1.076 61.153 62.300 -0.119 0.000 0.908 174 V CB 1.802 33.633 31.823 0.014 0.000 1.001 174 V HN 0.328 nan 8.190 nan 0.000 0.431 175 I N 3.486 124.014 120.570 -0.071 0.000 2.301 175 I HA 0.491 4.661 4.170 0.000 0.000 0.292 175 I C 0.742 176.844 176.117 -0.024 0.000 1.046 175 I CA -0.095 61.181 61.300 -0.040 0.000 1.282 175 I CB 1.133 39.125 38.000 -0.013 0.000 1.409 175 I HN 0.724 nan 8.210 nan 0.000 0.484 176 A N 7.172 129.968 122.820 -0.040 0.000 2.362 176 A HA 0.588 4.908 4.320 0.000 0.000 0.276 176 A C -0.236 177.331 177.584 -0.028 0.000 1.153 176 A CA -0.301 51.707 52.037 -0.048 0.000 0.813 176 A CB 0.388 19.336 19.000 -0.087 0.000 1.081 176 A HN 0.502 nan 8.150 nan 0.000 0.507 177 V N 2.964 122.873 119.914 -0.008 0.000 2.448 177 V HA 0.652 4.772 4.120 0.000 0.000 0.295 177 V C 0.914 177.016 176.094 0.013 0.000 1.025 177 V CA -0.107 62.201 62.300 0.013 0.000 0.859 177 V CB 1.507 33.357 31.823 0.044 0.000 0.988 177 V HN 1.118 nan 8.190 nan 0.000 0.431 178 G N 2.612 111.412 108.800 -0.000 0.000 2.511 178 G HA2 0.759 4.719 3.960 0.000 0.000 0.316 178 G HA3 0.759 4.719 3.960 0.000 0.000 0.316 178 G C -0.592 174.319 174.900 0.017 0.000 1.210 178 G CA -0.239 44.855 45.100 -0.011 0.000 0.969 178 G HN 1.101 nan 8.290 nan 0.000 0.492 179 A N -0.782 122.038 122.820 -0.000 0.000 2.374 179 A HA 0.796 5.116 4.320 0.000 0.000 0.317 179 A C -0.160 177.385 177.584 -0.066 0.000 1.094 179 A CA -0.415 51.630 52.037 0.013 0.000 0.765 179 A CB 1.658 20.737 19.000 0.131 0.000 1.268 179 A HN 1.901 nan 8.150 nan 0.000 0.438 180 V N -0.324 119.586 119.914 -0.007 0.000 3.046 180 V HA 0.852 4.972 4.120 0.000 0.000 0.316 180 V C -0.561 175.566 176.094 0.055 0.000 1.104 180 V CA -0.715 61.587 62.300 0.004 0.000 1.006 180 V CB 1.748 33.594 31.823 0.038 0.000 1.058 180 V HN 0.988 nan 8.190 nan 0.000 0.440 181 D N 0.710 121.126 120.400 0.026 0.000 2.478 181 D HA 0.348 4.988 4.640 0.000 0.000 0.263 181 D C 1.342 177.601 176.300 -0.068 0.000 1.153 181 D CA 0.067 54.075 54.000 0.014 0.000 1.038 181 D CB 1.111 41.884 40.800 -0.044 0.000 1.120 181 D HN 0.799 nan 8.370 nan 0.000 0.564 182 S N -0.675 114.789 115.700 -0.394 0.000 2.469 182 S HA -0.176 4.294 4.470 0.000 0.000 0.238 182 S C 0.794 175.229 174.600 -0.276 0.000 0.998 182 S CA 0.569 58.319 58.200 -0.750 0.000 0.957 182 S CB -0.633 61.887 63.200 -1.134 0.000 0.764 182 S HN 0.479 nan 8.310 nan 0.000 0.514 183 N N 1.011 119.616 118.700 -0.158 0.000 2.322 183 N HA 0.168 4.908 4.740 0.000 0.000 0.194 183 N C -0.165 175.319 175.510 -0.042 0.000 1.126 183 N CA 0.685 53.684 53.050 -0.085 0.000 0.845 183 N CB 0.339 38.784 38.487 -0.069 0.000 0.976 183 N HN 0.410 nan 8.380 nan 0.000 0.475 184 S N 0.109 115.795 115.700 -0.023 0.000 3.586 184 S HA -0.183 4.287 4.470 0.000 0.000 0.309 184 S C -0.218 174.383 174.600 0.002 0.000 1.195 184 S CA 0.393 58.594 58.200 0.003 0.000 0.895 184 S CB -2.029 61.169 63.200 -0.003 0.000 0.983 184 S HN 0.558 nan 8.310 nan 0.000 0.563 185 N N 0.877 119.575 118.700 -0.003 0.000 2.487 185 N HA 0.436 5.176 4.740 0.000 0.000 0.292 185 N C -0.028 175.494 175.510 0.020 0.000 1.108 185 N CA -0.977 52.084 53.050 0.018 0.000 0.956 185 N CB 0.658 39.140 38.487 -0.007 0.000 1.176 185 N HN 0.368 nan 8.380 nan 0.000 0.484 186 R N 1.594 122.138 120.500 0.074 0.000 2.522 186 R HA 0.215 4.555 4.340 0.000 0.000 0.284 186 R C -0.460 175.744 176.300 -0.161 0.000 1.032 186 R CA -0.321 55.759 56.100 -0.033 0.000 1.049 186 R CB 0.229 30.473 30.300 -0.095 0.000 0.956 186 R HN 0.600 nan 8.270 nan 0.000 0.422 187 A N 3.603 126.236 122.820 -0.312 0.000 2.386 187 A HA 0.157 4.477 4.320 0.000 0.000 0.248 187 A C 1.001 178.261 177.584 -0.541 0.000 1.082 187 A CA -0.156 51.548 52.037 -0.555 0.000 0.789 187 A CB 0.703 19.048 19.000 -1.092 0.000 1.025 187 A HN 0.989 nan 8.150 nan 0.000 0.490 188 S N 0.538 116.012 115.700 -0.377 0.000 2.399 188 S HA -0.171 4.299 4.470 0.000 0.000 0.231 188 S C 1.290 175.834 174.600 -0.094 0.000 1.022 188 S CA 2.092 60.199 58.200 -0.157 0.000 0.983 188 S CB -0.607 62.581 63.200 -0.019 0.000 0.803 188 S HN 0.860 nan 8.310 nan 0.000 0.480 189 F N 1.428 121.379 119.950 0.002 0.000 2.558 189 F HA 0.353 4.880 4.527 0.000 0.000 0.298 189 F C 1.092 176.882 175.800 -0.016 0.000 1.119 189 F CA -0.442 57.557 58.000 -0.002 0.000 1.451 189 F CB -0.928 38.076 39.000 0.005 0.000 1.091 189 F HN -0.080 nan 8.300 nan 0.000 0.563 190 S N 1.467 117.086 115.700 -0.134 0.000 2.546 190 S HA 0.109 4.579 4.470 0.000 0.000 0.290 190 S C 0.550 175.106 174.600 -0.074 0.000 1.262 190 S CA -0.399 57.752 58.200 -0.081 0.000 1.083 190 S CB -0.150 62.919 63.200 -0.218 0.000 0.859 190 S HN 0.367 nan 8.310 nan 0.000 0.495 191 S N 2.752 118.419 115.700 -0.056 0.000 2.576 191 S HA 0.347 4.817 4.470 0.000 0.000 0.272 191 S C 0.099 174.552 174.600 -0.245 0.000 1.352 191 S CA -0.293 57.832 58.200 -0.124 0.000 1.021 191 S CB 0.759 63.894 63.200 -0.109 0.000 0.887 191 S HN 0.851 nan 8.310 nan 0.000 0.542 192 V N -1.307 118.388 119.914 -0.364 0.000 3.040 192 V HA 1.095 5.215 4.120 0.000 0.000 0.312 192 V C 0.020 175.597 176.094 -0.862 0.000 1.115 192 V CA -0.072 61.791 62.300 -0.729 0.000 0.998 192 V CB 1.340 32.633 31.823 -0.883 0.000 1.042 192 V HN 1.247 nan 8.190 nan 0.000 0.433 193 G N 0.325 108.404 108.800 -1.202 0.000 2.350 193 G HA2 0.591 4.551 3.960 0.000 0.000 0.304 193 G HA3 0.591 4.551 3.960 0.000 0.000 0.304 193 G C 0.276 174.932 174.900 -0.406 0.000 1.421 193 G CA -0.153 44.508 45.100 -0.732 0.000 0.934 193 G HN 1.767 nan 8.290 nan 0.000 0.632 194 A N -0.542 122.199 122.820 -0.132 0.000 1.978 194 A HA 0.079 4.399 4.320 0.000 0.000 0.220 194 A C 1.819 179.361 177.584 -0.071 0.000 1.170 194 A CA 2.477 54.493 52.037 -0.034 0.000 0.636 194 A CB -0.362 18.656 19.000 0.031 0.000 0.810 194 A HN 0.733 nan 8.150 nan 0.000 0.448 195 E N -0.773 119.359 120.200 -0.113 0.000 2.511 195 E HA 0.118 4.468 4.350 0.000 0.000 0.196 195 E C 0.252 176.785 176.600 -0.112 0.000 1.066 195 E CA -0.278 56.060 56.400 -0.104 0.000 0.871 195 E CB -0.248 29.373 29.700 -0.131 0.000 0.863 195 E HN 0.491 nan 8.360 nan 0.000 0.520 196 L N 1.191 122.327 121.223 -0.144 0.000 2.513 196 L HA -0.000 4.340 4.340 0.000 0.000 0.272 196 L C 1.028 177.860 176.870 -0.063 0.000 1.187 196 L CA 0.799 55.564 54.840 -0.125 0.000 0.895 196 L CB 0.764 42.712 42.059 -0.185 0.000 1.147 196 L HN -0.012 nan 8.230 nan 0.000 0.483 197 E N 3.544 123.719 120.200 -0.041 0.000 2.207 197 E HA 0.205 4.555 4.350 0.000 0.000 0.197 197 E C -0.401 176.204 176.600 0.009 0.000 0.914 197 E CA 0.615 57.009 56.400 -0.010 0.000 0.914 197 E CB 0.675 30.367 29.700 -0.013 0.000 0.893 197 E HN 0.542 nan 8.360 nan 0.000 0.479 198 V N -1.306 118.614 119.914 0.009 0.000 3.159 198 V HA 0.590 4.710 4.120 0.000 0.000 0.308 198 V C -0.831 175.278 176.094 0.025 0.000 1.190 198 V CA -1.180 61.135 62.300 0.025 0.000 1.037 198 V CB 1.948 33.790 31.823 0.031 0.000 1.060 198 V HN -0.019 nan 8.190 nan 0.000 0.437 199 M N 1.843 121.464 119.600 0.036 0.000 2.528 199 M HA 0.963 5.443 4.480 0.000 0.000 0.321 199 M C -0.164 176.149 176.300 0.022 0.000 1.153 199 M CA -0.341 54.981 55.300 0.036 0.000 0.951 199 M CB 1.653 34.294 32.600 0.068 0.000 1.705 199 M HN 1.379 nan 8.290 nan 0.000 0.451 200 A N 2.689 125.514 122.820 0.008 0.000 2.599 200 A HA 0.890 5.210 4.320 0.000 0.000 0.290 200 A C -2.930 174.601 177.584 -0.088 0.000 1.101 200 A CA -1.324 50.678 52.037 -0.058 0.000 0.674 200 A CB 1.224 20.204 19.000 -0.033 0.000 1.277 200 A HN 0.511 nan 8.150 nan 0.000 0.419 201 P HA 0.318 nan 4.420 nan 0.000 0.266 201 P C 0.626 177.916 177.300 -0.017 0.000 1.215 201 P CA 0.950 63.940 63.100 -0.184 0.000 0.763 201 P CB 0.787 32.210 31.700 -0.463 0.000 0.806 202 G N 2.037 110.938 108.800 0.169 0.000 3.738 202 G HA2 0.393 4.353 3.960 0.000 0.000 0.241 202 G HA3 0.393 4.353 3.960 0.000 0.000 0.241 202 G C -0.047 175.100 174.900 0.412 0.000 1.068 202 G CA 0.150 45.424 45.100 0.289 0.000 0.899 202 G HN 0.659 nan 8.290 nan 0.000 0.519 203 A N 0.268 123.316 122.820 0.380 0.000 2.288 203 A HA 0.660 4.980 4.320 0.000 0.000 0.320 203 A C 1.157 178.942 177.584 0.335 0.000 1.217 203 A CA 0.241 52.510 52.037 0.387 0.000 0.840 203 A CB 0.441 19.609 19.000 0.281 0.000 1.179 203 A HN 1.703 nan 8.150 nan 0.000 0.504 204 G N 1.393 110.353 108.800 0.266 0.000 2.350 204 G HA2 -0.082 3.878 3.960 0.000 0.000 0.298 204 G HA3 -0.082 3.878 3.960 0.000 0.000 0.298 204 G C -0.058 175.044 174.900 0.336 0.000 1.037 204 G CA 0.271 45.517 45.100 0.244 0.000 1.074 204 G HN 1.310 nan 8.290 nan 0.000 0.511 205 V N 1.284 121.384 119.914 0.309 0.000 2.406 205 V HA 0.387 4.507 4.120 0.000 0.000 0.272 205 V C 0.340 176.674 176.094 0.400 0.000 1.043 205 V CA -0.985 61.505 62.300 0.315 0.000 0.915 205 V CB 1.105 33.111 31.823 0.304 0.000 0.988 205 V HN 0.381 nan 8.190 nan 0.000 0.466 206 Y N 4.582 124.981 120.300 0.164 0.000 2.336 206 Y HA 0.595 5.145 4.550 0.000 0.000 0.335 206 Y C 0.440 176.331 175.900 -0.015 0.000 1.046 206 Y CA 0.370 58.553 58.100 0.139 0.000 1.198 206 Y CB 1.378 39.895 38.460 0.095 0.000 1.182 206 Y HN 0.706 nan 8.280 nan 0.000 0.502 207 S N 2.273 117.746 115.700 -0.378 0.000 2.752 207 S HA 0.500 4.970 4.470 0.000 0.000 0.284 207 S C -1.001 173.321 174.600 -0.464 0.000 1.189 207 S CA -0.357 57.475 58.200 -0.613 0.000 0.835 207 S CB 0.422 63.025 63.200 -0.995 0.000 1.192 207 S HN 0.795 nan 8.310 nan 0.000 0.506 208 T N 0.591 114.905 114.554 -0.400 0.000 2.906 208 T HA 0.416 4.766 4.350 0.000 0.000 0.320 208 T C -0.849 173.754 174.700 -0.161 0.000 1.088 208 T CA 0.243 62.064 62.100 -0.464 0.000 1.120 208 T CB 0.134 68.576 68.868 -0.710 0.000 1.000 208 T HN 0.577 nan 8.240 nan 0.000 0.550 209 Y N 1.966 122.105 120.300 -0.268 0.000 2.521 209 Y HA 0.402 4.952 4.550 0.000 0.000 0.332 209 Y C -2.672 173.223 175.900 -0.008 0.000 1.121 209 Y CA -2.431 55.632 58.100 -0.063 0.000 1.037 209 Y CB 2.180 40.649 38.460 0.014 0.000 1.330 209 Y HN 0.534 nan 8.280 nan 0.000 0.452 210 P HA 0.036 nan 4.420 nan 0.000 0.264 210 P C -0.539 176.689 177.300 -0.121 0.000 1.193 210 P CA 0.928 63.895 63.100 -0.222 0.000 0.763 210 P CB 0.258 31.773 31.700 -0.308 0.000 0.810 211 T N 1.496 115.993 114.554 -0.095 0.000 2.964 211 T HA -0.235 4.115 4.350 0.000 0.000 0.458 211 T C 0.322 174.922 174.700 -0.168 0.000 0.776 211 T CA 0.848 62.884 62.100 -0.107 0.000 2.376 211 T CB -2.676 66.142 68.868 -0.083 0.000 1.655 211 T HN 0.771 nan 8.240 nan 0.000 0.574 212 N N -0.806 117.694 118.700 -0.334 0.000 2.716 212 N HA -0.211 4.529 4.740 0.000 0.000 0.250 212 N C 0.226 175.428 175.510 -0.514 0.000 1.033 212 N CA 1.135 53.767 53.050 -0.697 0.000 0.727 212 N CB -0.576 37.666 38.487 -0.408 0.000 0.950 212 N HN 0.891 nan 8.380 nan 0.000 0.541 213 T N -1.375 112.959 114.554 -0.367 0.000 2.591 213 T HA 0.711 5.061 4.350 0.000 0.000 0.274 213 T C -1.876 172.438 174.700 -0.643 0.000 0.945 213 T CA -0.435 61.502 62.100 -0.272 0.000 1.087 213 T CB 0.991 69.875 68.868 0.026 0.000 1.416 213 T HN 0.143 nan 8.240 nan 0.000 0.514 214 Y N -0.470 119.884 120.300 0.089 0.000 2.504 214 Y HA 0.777 5.328 4.550 0.000 0.000 0.344 214 Y C 0.034 175.897 175.900 -0.062 0.000 1.023 214 Y CA -0.925 57.093 58.100 -0.137 0.000 1.020 214 Y CB 2.183 40.327 38.460 -0.528 0.000 1.282 214 Y HN 0.904 nan 8.280 nan 0.000 0.454 215 A N 0.525 123.346 122.820 0.002 0.000 2.594 215 A HA 0.868 5.188 4.320 0.000 0.000 0.291 215 A C -1.231 176.495 177.584 0.238 0.000 1.105 215 A CA -0.878 51.175 52.037 0.026 0.000 0.694 215 A CB 1.433 20.115 19.000 -0.529 0.000 1.291 215 A HN 0.558 nan 8.150 nan 0.000 0.410 216 T N 1.330 115.988 114.554 0.173 0.000 2.794 216 T HA 0.639 4.989 4.350 0.000 0.000 0.280 216 T C -0.974 173.713 174.700 -0.022 0.000 0.987 216 T CA -0.157 62.066 62.100 0.205 0.000 0.993 216 T CB 0.709 69.691 68.868 0.189 0.000 0.939 216 T HN 0.404 nan 8.240 nan 0.000 0.449 217 L N 3.343 124.537 121.223 -0.048 0.000 2.424 217 L HA 0.587 4.927 4.340 0.000 0.000 0.258 217 L C -0.723 176.118 176.870 -0.048 0.000 0.995 217 L CA -0.850 53.885 54.840 -0.175 0.000 0.821 217 L CB 2.355 44.117 42.059 -0.495 0.000 1.383 217 L HN 0.501 nan 8.230 nan 0.000 0.410 218 N N 0.725 119.357 118.700 -0.114 0.000 2.362 218 N HA 0.878 5.618 4.740 0.000 0.000 0.298 218 N C -0.290 175.004 175.510 -0.359 0.000 1.048 218 N CA -0.195 52.757 53.050 -0.165 0.000 0.858 218 N CB 2.243 40.562 38.487 -0.280 0.000 1.218 218 N HN 0.801 nan 8.380 nan 0.000 0.488 219 G N -1.023 107.622 108.800 -0.258 0.000 2.350 219 G HA2 0.001 3.961 3.960 0.000 0.000 0.305 219 G HA3 0.001 3.961 3.960 0.000 0.000 0.305 219 G C 0.428 175.462 174.900 0.224 0.000 1.479 219 G CA -0.102 44.907 45.100 -0.151 0.000 0.949 219 G HN 0.434 nan 8.290 nan 0.000 0.651 220 T N -1.902 112.794 114.554 0.235 0.000 3.035 220 T HA 0.041 4.391 4.350 0.000 0.000 0.268 220 T C 2.257 177.048 174.700 0.151 0.000 1.109 220 T CA 2.164 64.383 62.100 0.199 0.000 1.119 220 T CB -0.029 68.932 68.868 0.155 0.000 0.900 220 T HN 0.494 nan 8.240 nan 0.000 0.503 221 S N 1.273 117.059 115.700 0.144 0.000 2.402 221 S HA 0.059 4.529 4.470 0.000 0.000 0.229 221 S C 1.763 176.418 174.600 0.092 0.000 1.021 221 S CA 1.119 59.404 58.200 0.142 0.000 0.974 221 S CB -0.369 62.985 63.200 0.256 0.000 0.800 221 S HN 0.363 nan 8.310 nan 0.000 0.484 222 M N 0.896 120.570 119.600 0.123 0.000 2.349 222 M HA 0.225 4.706 4.480 0.000 0.000 0.266 222 M C 2.091 178.556 176.300 0.276 0.000 1.076 222 M CA 0.730 56.135 55.300 0.176 0.000 1.126 222 M CB -0.647 32.081 32.600 0.214 0.000 1.392 222 M HN 0.306 nan 8.290 nan 0.000 0.440 223 A N -1.321 121.647 122.820 0.246 0.000 1.874 223 A HA -0.077 4.243 4.320 0.000 0.000 0.214 223 A C 2.311 180.031 177.584 0.227 0.000 1.189 223 A CA 1.696 53.880 52.037 0.245 0.000 0.615 223 A CB -1.115 17.978 19.000 0.155 0.000 0.830 223 A HN 0.400 nan 8.150 nan 0.000 0.443 224 S N 0.330 116.122 115.700 0.154 0.000 2.372 224 S HA -0.122 4.348 4.470 0.000 0.000 0.227 224 S C -0.295 174.367 174.600 0.104 0.000 1.044 224 S CA 1.974 60.241 58.200 0.112 0.000 1.050 224 S CB -0.970 62.285 63.200 0.092 0.000 0.901 224 S HN 0.417 nan 8.310 nan 0.000 0.447 225 P HA -0.066 nan 4.420 nan 0.000 0.219 225 P C 0.563 177.849 177.300 -0.023 0.000 1.146 225 P CA 1.401 64.503 63.100 0.002 0.000 0.808 225 P CB -0.276 31.383 31.700 -0.069 0.000 0.779 226 H N -1.419 117.664 119.070 0.022 0.000 2.423 226 H HA -0.043 4.513 4.556 0.000 0.000 0.297 226 H C 1.764 177.108 175.328 0.026 0.000 1.075 226 H CA 1.089 57.146 56.048 0.016 0.000 1.342 226 H CB -0.588 29.181 29.762 0.011 0.000 1.395 226 H HN -0.064 nan 8.280 nan 0.000 0.530 227 V N 0.044 120.049 119.914 0.153 0.000 2.446 227 V HA -0.081 4.039 4.120 0.000 0.000 0.244 227 V C 2.531 178.672 176.094 0.078 0.000 1.039 227 V CA 1.172 63.533 62.300 0.102 0.000 1.045 227 V CB -0.821 31.055 31.823 0.087 0.000 0.681 227 V HN 0.517 nan 8.190 nan 0.000 0.459 228 A N 1.144 124.005 122.820 0.069 0.000 1.908 228 A HA -0.134 4.186 4.320 0.000 0.000 0.218 228 A C 2.390 180.007 177.584 0.055 0.000 1.181 228 A CA 2.186 54.260 52.037 0.061 0.000 0.627 228 A CB -1.254 17.779 19.000 0.056 0.000 0.818 228 A HN 0.523 nan 8.150 nan 0.000 0.445 229 G N -0.851 107.973 108.800 0.041 0.000 2.408 229 G HA2 0.065 4.025 3.960 0.000 0.000 0.217 229 G HA3 0.065 4.025 3.960 0.000 0.000 0.217 229 G C 1.725 176.656 174.900 0.051 0.000 1.150 229 G CA 1.336 46.455 45.100 0.033 0.000 0.776 229 G HN 0.797 nan 8.290 nan 0.000 0.542 230 A N 1.300 124.159 122.820 0.065 0.000 1.902 230 A HA 0.274 4.594 4.320 0.000 0.000 0.217 230 A C 2.830 180.452 177.584 0.063 0.000 1.181 230 A CA 2.177 54.256 52.037 0.069 0.000 0.623 230 A CB -0.848 18.199 19.000 0.078 0.000 0.818 230 A HN 0.778 nan 8.150 nan 0.000 0.443 231 A N 0.008 122.866 122.820 0.064 0.000 1.892 231 A HA 0.044 4.364 4.320 0.000 0.000 0.218 231 A C 2.512 180.131 177.584 0.059 0.000 1.188 231 A CA 2.464 54.539 52.037 0.064 0.000 0.631 231 A CB -1.075 17.966 19.000 0.069 0.000 0.822 231 A HN 1.127 nan 8.150 nan 0.000 0.447 232 A N -0.529 122.326 122.820 0.058 0.000 1.930 232 A HA 0.024 4.344 4.320 0.000 0.000 0.217 232 A C 2.174 179.789 177.584 0.053 0.000 1.175 232 A CA 1.373 53.444 52.037 0.057 0.000 0.627 232 A CB -0.556 18.479 19.000 0.059 0.000 0.815 232 A HN 0.481 nan 8.150 nan 0.000 0.443 233 L N -0.419 120.837 121.223 0.055 0.000 2.012 233 L HA -0.218 4.122 4.340 0.000 0.000 0.210 233 L C 2.522 179.402 176.870 0.017 0.000 1.073 233 L CA 1.494 56.369 54.840 0.058 0.000 0.748 233 L CB -0.621 41.479 42.059 0.069 0.000 0.891 233 L HN 0.386 nan 8.230 nan 0.000 0.431 234 I N -0.173 120.413 120.570 0.027 0.000 2.163 234 I HA -0.345 3.825 4.170 0.000 0.000 0.243 234 I C 2.478 178.604 176.117 0.014 0.000 1.085 234 I CA 1.540 62.860 61.300 0.033 0.000 1.347 234 I CB -0.335 37.707 38.000 0.070 0.000 1.044 234 I HN 0.257 nan 8.210 nan 0.000 0.408 235 L N 0.483 121.721 121.223 0.025 0.000 2.083 235 L HA -0.183 4.157 4.340 0.000 0.000 0.209 235 L C 2.781 179.643 176.870 -0.012 0.000 1.083 235 L CA 1.626 56.479 54.840 0.021 0.000 0.752 235 L CB -0.670 41.411 42.059 0.036 0.000 0.899 235 L HN 0.361 nan 8.230 nan 0.000 0.433 236 S N -0.498 115.197 115.700 -0.009 0.000 2.423 236 S HA -0.212 4.258 4.470 0.000 0.000 0.231 236 S C 1.930 176.471 174.600 -0.098 0.000 1.014 236 S CA 1.111 59.323 58.200 0.021 0.000 0.965 236 S CB -0.166 63.101 63.200 0.111 0.000 0.785 236 S HN 0.427 nan 8.310 nan 0.000 0.495 237 K N 1.028 121.219 120.400 -0.349 0.000 2.128 237 K HA 0.036 4.356 4.320 0.000 0.000 0.202 237 K C -0.206 175.935 176.600 -0.765 0.000 1.050 237 K CA 0.697 56.426 56.287 -0.931 0.000 0.966 237 K CB 0.075 31.760 32.500 -1.359 0.000 0.759 237 K HN 0.548 nan 8.250 nan 0.000 0.454 238 H N 0.698 119.659 119.070 -0.182 0.000 2.541 238 H HA 0.196 4.752 4.556 0.000 0.000 0.246 238 H C -2.119 173.175 175.328 -0.058 0.000 1.341 238 H CA -2.006 53.977 56.048 -0.108 0.000 1.469 238 H CB 1.518 31.223 29.762 -0.095 0.000 1.472 238 H HN 0.172 nan 8.280 nan 0.000 0.503 239 P HA -0.209 nan 4.420 nan 0.000 0.219 239 P C 0.702 178.021 177.300 0.033 0.000 1.146 239 P CA 1.309 64.426 63.100 0.029 0.000 0.808 239 P CB 0.299 32.010 31.700 0.019 0.000 0.779 240 N N -0.447 118.279 118.700 0.044 0.000 2.364 240 N HA -0.083 4.657 4.740 0.000 0.000 0.183 240 N C 0.867 176.384 175.510 0.011 0.000 1.022 240 N CA 0.311 53.375 53.050 0.024 0.000 0.883 240 N CB -0.909 37.592 38.487 0.024 0.000 0.965 240 N HN 0.113 nan 8.380 nan 0.000 0.438 241 L N 1.411 122.647 121.223 0.022 0.000 2.461 241 L HA 0.108 4.448 4.340 0.000 0.000 0.272 241 L C 0.666 177.534 176.870 -0.004 0.000 1.197 241 L CA -0.517 54.325 54.840 0.002 0.000 0.836 241 L CB 0.503 42.566 42.059 0.008 0.000 1.105 241 L HN 0.341 nan 8.230 nan 0.000 0.477 242 S N 1.082 116.770 115.700 -0.020 0.000 2.654 242 S HA 0.490 4.960 4.470 0.000 0.000 0.283 242 S C 0.901 175.485 174.600 -0.028 0.000 1.180 242 S CA -0.263 57.914 58.200 -0.038 0.000 1.021 242 S CB 1.860 65.024 63.200 -0.059 0.000 1.018 242 S HN 0.693 nan 8.310 nan 0.000 0.532 243 A N 2.222 125.012 122.820 -0.050 0.000 1.903 243 A HA -0.137 4.183 4.320 0.000 0.000 0.219 243 A C 2.353 179.979 177.584 0.069 0.000 1.191 243 A CA 2.494 54.529 52.037 -0.002 0.000 0.638 243 A CB -1.746 17.203 19.000 -0.086 0.000 0.823 243 A HN 1.470 nan 8.150 nan 0.000 0.451 244 S N -1.055 114.640 115.700 -0.009 0.000 2.489 244 S HA -0.092 4.378 4.470 0.000 0.000 0.228 244 S C 1.773 176.411 174.600 0.062 0.000 0.995 244 S CA 1.014 59.272 58.200 0.097 0.000 0.934 244 S CB -0.265 62.977 63.200 0.070 0.000 0.771 244 S HN 0.700 nan 8.310 nan 0.000 0.522 245 Q N 0.594 120.407 119.800 0.022 0.000 2.137 245 Q HA 0.063 4.403 4.340 0.000 0.000 0.198 245 Q C 2.167 178.178 176.000 0.019 0.000 0.960 245 Q CA 1.207 57.014 55.803 0.007 0.000 0.847 245 Q CB -0.246 28.480 28.738 -0.019 0.000 0.915 245 Q HN 0.479 nan 8.270 nan 0.000 0.448 246 V N 0.820 120.756 119.914 0.037 0.000 2.323 246 V HA -0.244 3.876 4.120 0.000 0.000 0.244 246 V C 2.313 178.444 176.094 0.061 0.000 1.041 246 V CA 1.830 64.160 62.300 0.049 0.000 1.025 246 V CB -0.528 31.331 31.823 0.060 0.000 0.656 246 V HN 0.303 nan 8.190 nan 0.000 0.451 247 R N 0.753 121.304 120.500 0.086 0.000 2.080 247 R HA -0.264 4.076 4.340 0.000 0.000 0.236 247 R C 2.198 178.536 176.300 0.064 0.000 1.137 247 R CA 2.522 58.675 56.100 0.088 0.000 0.943 247 R CB -0.514 29.866 30.300 0.133 0.000 0.846 247 R HN 0.581 nan 8.270 nan 0.000 0.431 248 N N -0.028 118.709 118.700 0.062 0.000 2.223 248 N HA -0.152 4.588 4.740 0.000 0.000 0.185 248 N C 1.698 177.229 175.510 0.034 0.000 1.016 248 N CA 1.348 54.425 53.050 0.046 0.000 0.863 248 N CB 0.065 38.575 38.487 0.039 0.000 0.983 248 N HN 0.226 nan 8.380 nan 0.000 0.429 249 R N -0.377 120.141 120.500 0.029 0.000 2.090 249 R HA 0.053 4.393 4.340 0.000 0.000 0.228 249 R C 2.066 178.387 176.300 0.034 0.000 1.110 249 R CA 0.891 57.005 56.100 0.023 0.000 0.973 249 R CB -0.220 30.088 30.300 0.014 0.000 0.869 249 R HN 0.269 nan 8.270 nan 0.000 0.440 250 L N 0.259 121.508 121.223 0.042 0.000 2.017 250 L HA -0.195 4.145 4.340 0.000 0.000 0.208 250 L C 2.458 179.354 176.870 0.044 0.000 1.073 250 L CA 1.718 56.585 54.840 0.045 0.000 0.745 250 L CB -0.453 41.636 42.059 0.050 0.000 0.894 250 L HN 0.307 nan 8.230 nan 0.000 0.432 251 S N -1.964 113.762 115.700 0.043 0.000 2.414 251 S HA -0.077 4.394 4.470 0.000 0.000 0.227 251 S C 2.037 176.665 174.600 0.047 0.000 1.022 251 S CA 0.916 59.143 58.200 0.044 0.000 0.958 251 S CB -0.158 63.068 63.200 0.042 0.000 0.797 251 S HN 0.259 nan 8.310 nan 0.000 0.493 252 S N 2.118 117.842 115.700 0.041 0.000 2.383 252 S HA -0.044 4.426 4.470 0.000 0.000 0.227 252 S C 2.006 176.630 174.600 0.040 0.000 1.026 252 S CA 1.547 59.770 58.200 0.039 0.000 0.981 252 S CB -0.605 62.611 63.200 0.028 0.000 0.818 252 S HN 0.905 nan 8.310 nan 0.000 0.472 253 T N -0.121 114.455 114.554 0.038 0.000 3.163 253 T HA 0.601 4.951 4.350 0.000 0.000 0.252 253 T C 0.396 175.123 174.700 0.044 0.000 1.056 253 T CA 0.060 62.183 62.100 0.038 0.000 0.947 253 T CB -0.048 68.840 68.868 0.033 0.000 1.016 253 T HN 0.274 nan 8.240 nan 0.000 0.554 254 A N 1.576 124.426 122.820 0.050 0.000 2.425 254 A HA 0.502 4.822 4.320 0.000 0.000 0.242 254 A C 0.609 178.227 177.584 0.057 0.000 1.077 254 A CA -0.338 51.728 52.037 0.049 0.000 0.781 254 A CB -0.092 18.937 19.000 0.048 0.000 1.020 254 A HN 0.379 nan 8.150 nan 0.000 0.494 255 T N 2.330 116.911 114.554 0.045 0.000 2.752 255 T HA 0.197 4.547 4.350 0.000 0.000 0.295 255 T C -0.165 174.562 174.700 0.044 0.000 0.923 255 T CA 0.566 62.695 62.100 0.049 0.000 1.112 255 T CB -0.374 68.510 68.868 0.026 0.000 0.884 255 T HN 0.404 nan 8.240 nan 0.000 0.525 256 Y N 4.172 124.447 120.300 -0.041 0.000 2.632 256 Y HA 0.131 4.681 4.550 0.000 0.000 0.329 256 Y C 0.608 176.421 175.900 -0.145 0.000 1.174 256 Y CA 0.039 58.097 58.100 -0.071 0.000 1.469 256 Y CB 0.177 38.607 38.460 -0.049 0.000 1.242 256 Y HN 0.632 nan 8.280 nan 0.000 0.540 257 L N 5.078 125.858 121.223 -0.738 0.000 2.878 257 L HA 0.478 4.818 4.340 0.000 0.000 0.253 257 L C 0.926 177.106 176.870 -1.149 0.000 1.135 257 L CA 0.503 54.872 54.840 -0.785 0.000 0.943 257 L CB 0.366 41.947 42.059 -0.797 0.000 1.307 257 L HN 0.905 nan 8.230 nan 0.000 0.545 258 G N -0.700 107.280 108.800 -1.367 0.000 2.339 258 G HA2 -0.026 3.934 3.960 0.000 0.000 0.275 258 G HA3 -0.026 3.934 3.960 0.000 0.000 0.275 258 G C -1.159 173.601 174.900 -0.233 0.000 1.323 258 G CA -0.215 44.496 45.100 -0.649 0.000 0.927 258 G HN -0.182 nan 8.290 nan 0.000 0.486 259 S N -0.327 115.524 115.700 0.252 0.000 2.558 259 S HA 0.316 4.786 4.470 0.000 0.000 0.293 259 S C 2.000 176.832 174.600 0.387 0.000 1.292 259 S CA 1.007 59.420 58.200 0.356 0.000 1.063 259 S CB 0.544 64.013 63.200 0.449 0.000 0.831 259 S HN 2.021 nan 8.310 nan 0.000 0.499 260 S N 4.791 120.646 115.700 0.258 0.000 2.474 260 S HA -0.106 4.364 4.470 0.000 0.000 0.235 260 S C 1.457 176.129 174.600 0.120 0.000 0.997 260 S CA 0.738 59.044 58.200 0.175 0.000 0.949 260 S CB -0.603 62.674 63.200 0.129 0.000 0.766 260 S HN 0.822 nan 8.310 nan 0.000 0.517 261 F N 1.554 121.495 119.950 -0.015 0.000 2.293 261 F HA 0.047 4.574 4.527 0.000 0.000 0.300 261 F C 1.408 176.965 175.800 -0.405 0.000 1.086 261 F CA 0.901 58.763 58.000 -0.231 0.000 1.375 261 F CB -0.054 38.738 39.000 -0.346 0.000 1.045 261 F HN 0.174 nan 8.300 nan 0.000 0.516 262 Y N -3.080 117.168 120.300 -0.086 0.000 2.498 262 Y HA 0.151 4.701 4.550 0.000 0.000 0.259 262 Y C 0.577 176.089 175.900 -0.647 0.000 1.086 262 Y CA 0.176 58.014 58.100 -0.437 0.000 1.287 262 Y CB -0.167 37.977 38.460 -0.527 0.000 1.146 262 Y HN -0.004 nan 8.280 nan 0.000 0.523 263 Y N -0.836 119.488 120.300 0.040 0.000 2.626 263 Y HA 0.476 5.026 4.550 0.000 0.000 0.248 263 Y C 1.569 177.432 175.900 -0.061 0.000 1.147 263 Y CA -0.440 57.637 58.100 -0.039 0.000 1.219 263 Y CB 0.426 38.828 38.460 -0.096 0.000 1.279 263 Y HN 0.103 nan 8.280 nan 0.000 0.541 264 G N 1.439 110.278 108.800 0.065 0.000 2.596 264 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 264 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 264 G C 1.128 176.066 174.900 0.064 0.000 1.240 264 G CA 0.613 45.737 45.100 0.039 0.000 0.985 264 G HN 0.194 nan 8.290 nan 0.000 0.555 265 K N 2.326 122.758 120.400 0.054 0.000 2.432 265 K HA 0.349 4.669 4.320 0.000 0.000 0.196 265 K C 1.372 177.991 176.600 0.032 0.000 1.038 265 K CA 1.524 57.849 56.287 0.064 0.000 0.986 265 K CB -0.243 32.299 32.500 0.069 0.000 0.782 265 K HN 2.043 nan 8.250 nan 0.000 0.485 266 G N 0.960 109.768 108.800 0.014 0.000 2.331 266 G HA2 -0.132 3.828 3.960 0.000 0.000 0.479 266 G HA3 -0.132 3.828 3.960 0.000 0.000 0.479 266 G C -1.646 173.262 174.900 0.013 0.000 1.262 266 G CA -0.703 44.381 45.100 -0.026 0.000 1.029 266 G HN 0.102 nan 8.290 nan 0.000 0.487 267 L N 1.281 122.503 121.223 -0.001 0.000 2.380 267 L HA 0.682 5.022 4.340 0.000 0.000 0.273 267 L C 1.145 178.029 176.870 0.023 0.000 1.138 267 L CA -0.446 54.403 54.840 0.015 0.000 0.832 267 L CB 0.455 42.518 42.059 0.006 0.000 1.124 267 L HN 0.869 nan 8.230 nan 0.000 0.454 268 I N 1.929 122.515 120.570 0.027 0.000 2.696 268 I HA 0.328 4.498 4.170 0.000 0.000 0.284 268 I C -0.133 176.005 176.117 0.036 0.000 1.129 268 I CA -0.016 61.305 61.300 0.036 0.000 1.410 268 I CB 0.500 38.527 38.000 0.044 0.000 1.399 268 I HN 0.744 nan 8.210 nan 0.000 0.579 269 N N 4.854 123.579 118.700 0.041 0.000 2.577 269 N HA 0.213 4.953 4.740 0.000 0.000 0.275 269 N C 0.234 175.774 175.510 0.048 0.000 1.091 269 N CA -0.660 52.416 53.050 0.043 0.000 0.843 269 N CB 1.774 40.285 38.487 0.040 0.000 1.295 269 N HN 0.676 nan 8.380 nan 0.000 0.530 270 V N 1.114 121.061 119.914 0.054 0.000 2.667 270 V HA -0.009 4.111 4.120 0.000 0.000 0.252 270 V C 1.862 177.992 176.094 0.059 0.000 1.065 270 V CA 1.640 63.975 62.300 0.059 0.000 1.083 270 V CB -0.558 31.304 31.823 0.065 0.000 0.692 270 V HN 0.687 nan 8.190 nan 0.000 0.468 271 E N 1.451 121.686 120.200 0.058 0.000 2.051 271 E HA -0.197 4.153 4.350 0.000 0.000 0.192 271 E C 2.180 178.813 176.600 0.055 0.000 0.991 271 E CA 1.623 58.059 56.400 0.060 0.000 0.799 271 E CB -0.323 29.411 29.700 0.057 0.000 0.748 271 E HN 0.670 nan 8.360 nan 0.000 0.449 272 A N 1.121 123.970 122.820 0.048 0.000 1.930 272 A HA -0.015 4.305 4.320 0.000 0.000 0.217 272 A C 2.369 179.977 177.584 0.041 0.000 1.175 272 A CA 1.633 53.695 52.037 0.042 0.000 0.627 272 A CB -0.636 18.386 19.000 0.037 0.000 0.815 272 A HN 0.414 nan 8.150 nan 0.000 0.443 273 A N -0.503 122.344 122.820 0.045 0.000 1.969 273 A HA 0.302 4.622 4.320 0.000 0.000 0.218 273 A C 2.154 179.770 177.584 0.053 0.000 1.169 273 A CA 1.641 53.704 52.037 0.043 0.000 0.635 273 A CB -0.580 18.448 19.000 0.047 0.000 0.810 273 A HN 1.057 nan 8.150 nan 0.000 0.445 274 A N -0.941 121.922 122.820 0.072 0.000 2.307 274 A HA 0.282 4.602 4.320 0.000 0.000 0.218 274 A C 1.004 178.698 177.584 0.182 0.000 1.228 274 A CA -0.232 51.876 52.037 0.119 0.000 0.857 274 A CB -0.276 18.754 19.000 0.050 0.000 0.897 274 A HN 0.638 nan 8.150 nan 0.000 0.495 275 Q N 0.000 119.862 119.800 0.104 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 275 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481