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 1sbc_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 Q N 1.036 120.821 119.800 -0.026 0.000 2.274 2 Q HA 0.649 4.989 4.340 0.000 0.000 0.260 2 Q C -1.115 174.863 176.000 -0.036 0.000 0.974 2 Q CA -0.203 55.576 55.803 -0.040 0.000 0.876 2 Q CB 1.568 30.290 28.738 -0.026 0.000 1.297 2 Q HN 0.463 nan 8.270 nan 0.000 0.446 3 T N 1.914 116.443 114.554 -0.042 0.000 2.925 3 T HA 0.477 4.827 4.350 0.000 0.000 0.285 3 T C -0.937 173.765 174.700 0.003 0.000 1.021 3 T CA -0.564 61.523 62.100 -0.023 0.000 1.042 3 T CB 1.386 70.236 68.868 -0.030 0.000 1.037 3 T HN 0.420 nan 8.240 nan 0.000 0.481 4 V N 4.206 124.126 119.914 0.010 0.000 2.305 4 V HA 0.293 4.413 4.120 0.000 0.000 0.275 4 V C -2.334 173.783 176.094 0.039 0.000 1.020 4 V CA -1.979 60.334 62.300 0.022 0.000 0.811 4 V CB 0.505 32.339 31.823 0.018 0.000 1.031 4 V HN 0.734 nan 8.190 nan 0.000 0.439 5 P HA -0.096 nan 4.420 nan 0.000 0.261 5 P C 0.736 178.026 177.300 -0.017 0.000 1.165 5 P CA 0.170 63.298 63.100 0.048 0.000 0.759 5 P CB 0.149 31.881 31.700 0.055 0.000 0.772 6 Y N 2.286 122.626 120.300 0.067 0.000 2.617 6 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 6 Y C 1.802 177.737 175.900 0.058 0.000 1.162 6 Y CA 1.425 59.553 58.100 0.047 0.000 1.399 6 Y CB -1.239 37.239 38.460 0.031 0.000 0.962 6 Y HN 0.359 nan 8.280 nan 0.000 0.576 7 G N 1.080 109.505 108.800 -0.624 0.000 2.539 7 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 7 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 7 G C 1.434 176.287 174.900 -0.078 0.000 1.141 7 G CA 0.728 45.569 45.100 -0.432 0.000 0.806 7 G HN 0.643 nan 8.290 nan 0.000 0.533 8 I N 0.061 120.626 120.570 -0.009 0.000 2.252 8 I HA 0.058 4.229 4.170 0.000 0.000 0.245 8 I C -0.129 176.010 176.117 0.037 0.000 1.102 8 I CA 0.860 62.184 61.300 0.040 0.000 1.385 8 I CB -1.354 36.667 38.000 0.035 0.000 1.064 8 I HN -0.019 nan 8.210 nan 0.000 0.414 9 P HA -0.108 nan 4.420 nan 0.000 0.216 9 P C 2.195 179.526 177.300 0.052 0.000 1.153 9 P CA 1.172 64.300 63.100 0.048 0.000 0.844 9 P CB -0.073 31.660 31.700 0.056 0.000 0.787 10 L N 0.823 122.081 121.223 0.059 0.000 1.990 10 L HA -0.148 4.192 4.340 0.000 0.000 0.213 10 L C 2.250 179.141 176.870 0.034 0.000 1.072 10 L CA 1.900 56.780 54.840 0.066 0.000 0.755 10 L CB -1.325 40.791 42.059 0.094 0.000 0.889 10 L HN -0.048 nan 8.230 nan 0.000 0.432 11 I N -4.128 116.453 120.570 0.018 0.000 3.735 11 I HA 0.064 4.234 4.170 0.000 0.000 0.310 11 I C 0.668 176.809 176.117 0.040 0.000 1.270 11 I CA 0.014 61.330 61.300 0.025 0.000 1.207 11 I CB -0.586 37.430 38.000 0.027 0.000 1.013 11 I HN 0.180 nan 8.210 nan 0.000 0.452 12 K N 0.778 121.204 120.400 0.042 0.000 3.071 12 K HA -0.243 4.077 4.320 0.000 0.000 0.265 12 K C 1.232 177.864 176.600 0.052 0.000 1.060 12 K CA 0.352 56.666 56.287 0.046 0.000 0.767 12 K CB -1.344 31.182 32.500 0.044 0.000 1.241 12 K HN 0.694 nan 8.250 nan 0.000 0.486 13 A N 1.311 124.164 122.820 0.055 0.000 1.898 13 A HA -0.198 4.122 4.320 0.000 0.000 0.216 13 A C 1.848 179.468 177.584 0.060 0.000 1.181 13 A CA 1.746 53.819 52.037 0.061 0.000 0.620 13 A CB -0.207 18.831 19.000 0.062 0.000 0.819 13 A HN 0.669 nan 8.150 nan 0.000 0.442 14 D N -0.305 120.125 120.400 0.051 0.000 2.350 14 D HA -0.144 4.496 4.640 0.000 0.000 0.216 14 D C 1.372 177.699 176.300 0.046 0.000 0.968 14 D CA 1.109 55.135 54.000 0.044 0.000 0.894 14 D CB -0.192 40.630 40.800 0.036 0.000 0.909 14 D HN 0.447 nan 8.370 nan 0.000 0.520 15 K N -0.136 120.296 120.400 0.054 0.000 2.379 15 K HA 0.103 4.423 4.320 0.000 0.000 0.194 15 K C 1.937 178.585 176.600 0.080 0.000 1.031 15 K CA -0.021 56.300 56.287 0.057 0.000 1.037 15 K CB 0.854 33.385 32.500 0.053 0.000 0.824 15 K HN -0.010 nan 8.250 nan 0.000 0.516 16 V N 0.816 120.788 119.914 0.097 0.000 2.825 16 V HA -0.108 4.012 4.120 0.000 0.000 0.246 16 V C 1.971 178.159 176.094 0.157 0.000 1.068 16 V CA 1.124 63.517 62.300 0.154 0.000 1.088 16 V CB -0.154 31.755 31.823 0.142 0.000 0.733 16 V HN 0.253 nan 8.190 nan 0.000 0.468 17 Q N 0.396 120.251 119.800 0.092 0.000 2.020 17 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 17 Q C 2.497 178.506 176.000 0.015 0.000 0.982 17 Q CA 1.911 57.744 55.803 0.050 0.000 0.838 17 Q CB -0.432 28.329 28.738 0.039 0.000 0.899 17 Q HN 0.636 nan 8.270 nan 0.000 0.423 18 A N 1.133 123.968 122.820 0.024 0.000 1.873 18 A HA -0.319 4.001 4.320 0.000 0.000 0.218 18 A C 1.969 179.545 177.584 -0.014 0.000 1.193 18 A CA 1.972 54.013 52.037 0.007 0.000 0.629 18 A CB -0.766 18.247 19.000 0.021 0.000 0.826 18 A HN 0.394 nan 8.150 nan 0.000 0.447 19 Q N -2.113 117.700 119.800 0.021 0.000 2.234 19 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 19 Q C 1.196 177.057 176.000 -0.233 0.000 0.980 19 Q CA 1.063 56.869 55.803 0.005 0.000 0.869 19 Q CB -0.191 28.676 28.738 0.214 0.000 0.912 19 Q HN 1.087 nan 8.270 nan 0.000 0.436 20 G N -0.728 107.928 108.800 -0.240 0.000 2.151 20 G HA2 -0.181 3.779 3.960 0.000 0.000 0.156 20 G HA3 -0.181 3.779 3.960 0.000 0.000 0.156 20 G C -0.573 173.989 174.900 -0.564 0.000 1.017 20 G CA -0.600 44.261 45.100 -0.398 0.000 0.686 20 G HN 0.176 nan 8.290 nan 0.000 0.503 21 F N 0.534 120.481 119.950 -0.004 0.000 2.427 21 F HA 0.603 5.130 4.527 0.000 0.000 0.348 21 F C 0.835 176.638 175.800 0.006 0.000 1.125 21 F CA -0.929 57.069 58.000 -0.005 0.000 0.989 21 F CB 1.949 40.939 39.000 -0.016 0.000 1.165 21 F HN 0.015 nan 8.300 nan 0.000 0.442 22 K N 1.224 121.708 120.400 0.141 0.000 2.644 22 K HA 0.403 4.723 4.320 0.000 0.000 0.198 22 K C 0.903 177.553 176.600 0.083 0.000 1.113 22 K CA -0.060 56.278 56.287 0.086 0.000 1.073 22 K CB 1.414 33.938 32.500 0.039 0.000 0.811 22 K HN 0.858 nan 8.250 nan 0.000 0.508 23 G N 1.565 110.431 108.800 0.110 0.000 2.153 23 G HA2 -0.352 3.609 3.960 0.000 0.000 0.252 23 G HA3 -0.352 3.609 3.960 0.000 0.000 0.252 23 G C 0.389 175.338 174.900 0.081 0.000 0.994 23 G CA 0.047 45.203 45.100 0.092 0.000 0.698 23 G HN 0.587 nan 8.290 nan 0.000 0.521 24 A N -0.392 122.474 122.820 0.076 0.000 2.587 24 A HA 0.454 4.774 4.320 0.000 0.000 0.235 24 A C 1.359 178.985 177.584 0.070 0.000 1.044 24 A CA 1.666 53.739 52.037 0.060 0.000 0.754 24 A CB -0.212 18.815 19.000 0.046 0.000 0.968 24 A HN 1.596 nan 8.150 nan 0.000 0.509 25 N N -1.034 117.707 118.700 0.067 0.000 2.909 25 N HA -0.156 4.584 4.740 0.000 0.000 0.242 25 N C -0.431 175.128 175.510 0.083 0.000 0.975 25 N CA 1.328 54.421 53.050 0.072 0.000 0.921 25 N CB -1.393 37.131 38.487 0.062 0.000 1.112 25 N HN 0.526 nan 8.380 nan 0.000 0.581 26 V N 1.252 121.219 119.914 0.088 0.000 2.383 26 V HA 0.228 4.348 4.120 0.000 0.000 0.275 26 V C 0.518 176.686 176.094 0.124 0.000 1.036 26 V CA -0.525 61.831 62.300 0.093 0.000 0.889 26 V CB 1.722 33.596 31.823 0.084 0.000 0.985 26 V HN -0.016 nan 8.190 nan 0.000 0.459 27 K N 4.569 125.051 120.400 0.137 0.000 2.250 27 K HA 0.446 4.766 4.320 0.000 0.000 0.280 27 K C -0.851 175.860 176.600 0.185 0.000 1.098 27 K CA -0.294 56.115 56.287 0.204 0.000 0.916 27 K CB 1.404 33.988 32.500 0.140 0.000 1.209 27 K HN 0.526 nan 8.250 nan 0.000 0.461 28 V N 1.210 121.258 119.914 0.223 0.000 2.435 28 V HA 0.530 4.650 4.120 0.000 0.000 0.290 28 V C 0.114 176.349 176.094 0.236 0.000 1.030 28 V CA -1.188 61.219 62.300 0.178 0.000 0.881 28 V CB 1.355 33.251 31.823 0.121 0.000 0.983 28 V HN 0.711 nan 8.190 nan 0.000 0.445 29 A N 4.276 127.215 122.820 0.198 0.000 2.288 29 A HA 0.808 5.128 4.320 0.000 0.000 0.320 29 A C -0.538 177.128 177.584 0.136 0.000 1.217 29 A CA -0.550 51.612 52.037 0.209 0.000 0.840 29 A CB 1.240 20.376 19.000 0.226 0.000 1.179 29 A HN 0.835 nan 8.150 nan 0.000 0.504 30 V N 3.849 123.831 119.914 0.113 0.000 2.334 30 V HA 0.254 4.374 4.120 0.000 0.000 0.281 30 V C -0.623 175.515 176.094 0.073 0.000 1.016 30 V CA -0.290 62.058 62.300 0.080 0.000 0.832 30 V CB 0.950 32.806 31.823 0.056 0.000 0.999 30 V HN 0.710 nan 8.190 nan 0.000 0.439 31 L N 5.531 126.802 121.223 0.080 0.000 2.328 31 L HA 0.503 4.843 4.340 0.000 0.000 0.280 31 L C 0.287 177.210 176.870 0.088 0.000 1.111 31 L CA 0.923 55.811 54.840 0.078 0.000 0.909 31 L CB -0.244 41.867 42.059 0.088 0.000 1.277 31 L HN 0.698 nan 8.230 nan 0.000 0.433 32 D N -0.787 119.664 120.400 0.085 0.000 3.076 32 D HA 0.175 4.815 4.640 0.000 0.000 0.301 32 D C 0.866 177.218 176.300 0.088 0.000 1.260 32 D CA 0.274 54.342 54.000 0.113 0.000 1.027 32 D CB 1.891 42.771 40.800 0.134 0.000 1.370 32 D HN 0.275 nan 8.370 nan 0.000 0.602 33 T N -1.558 113.057 114.554 0.102 0.000 3.113 33 T HA 0.357 4.707 4.350 0.000 0.000 0.263 33 T C 0.882 175.608 174.700 0.044 0.000 1.143 33 T CA 1.428 63.562 62.100 0.056 0.000 1.090 33 T CB -0.122 68.776 68.868 0.049 0.000 0.922 33 T HN 0.743 nan 8.240 nan 0.000 0.521 34 G N 0.260 109.095 108.800 0.058 0.000 2.343 34 G HA2 0.217 4.177 3.960 0.000 0.000 0.562 34 G HA3 0.217 4.177 3.960 0.000 0.000 0.562 34 G C -1.537 173.381 174.900 0.030 0.000 1.269 34 G CA -0.607 44.535 45.100 0.069 0.000 1.011 34 G HN 0.567 nan 8.290 nan 0.000 0.498 35 I N 0.198 120.772 120.570 0.007 0.000 2.571 35 I HA 0.293 4.463 4.170 0.000 0.000 0.289 35 I C 0.307 176.377 176.117 -0.078 0.000 1.115 35 I CA -0.606 60.672 61.300 -0.036 0.000 1.045 35 I CB 2.230 40.224 38.000 -0.009 0.000 1.238 35 I HN 0.622 nan 8.210 nan 0.000 0.424 36 Q N 5.015 124.768 119.800 -0.078 0.000 2.580 36 Q HA 0.108 4.448 4.340 0.000 0.000 0.232 36 Q C 1.136 177.111 176.000 -0.042 0.000 1.326 36 Q CA 0.037 55.801 55.803 -0.065 0.000 0.887 36 Q CB 0.736 29.464 28.738 -0.017 0.000 1.617 36 Q HN 0.907 nan 8.270 nan 0.000 0.554 37 A N 2.489 125.250 122.820 -0.097 0.000 2.139 37 A HA -0.192 4.128 4.320 0.000 0.000 0.221 37 A C 1.900 179.450 177.584 -0.057 0.000 1.159 37 A CA 1.813 53.795 52.037 -0.090 0.000 0.662 37 A CB -0.206 18.701 19.000 -0.155 0.000 0.796 37 A HN 0.745 nan 8.150 nan 0.000 0.463 38 S N -1.554 114.111 115.700 -0.058 0.000 2.575 38 S HA 0.027 4.497 4.470 0.000 0.000 0.215 38 S C 0.677 175.239 174.600 -0.064 0.000 0.966 38 S CA -0.348 57.815 58.200 -0.062 0.000 0.911 38 S CB -0.511 62.638 63.200 -0.085 0.000 0.780 38 S HN 0.586 nan 8.310 nan 0.000 0.514 39 H N 4.490 123.503 119.070 -0.096 0.000 3.026 39 H HA 0.139 4.695 4.556 0.000 0.000 0.289 39 H C -1.399 173.890 175.328 -0.064 0.000 1.022 39 H CA -1.072 54.913 56.048 -0.105 0.000 1.477 39 H CB 1.276 30.963 29.762 -0.125 0.000 1.510 39 H HN 0.207 nan 8.280 nan 0.000 0.535 40 P HA -0.159 nan 4.420 nan 0.000 0.220 40 P C 0.615 178.009 177.300 0.157 0.000 1.144 40 P CA 1.104 64.230 63.100 0.044 0.000 0.800 40 P CB 0.467 32.158 31.700 -0.016 0.000 0.772 41 D N -0.777 119.823 120.400 0.334 0.000 2.358 41 D HA 0.257 4.897 4.640 0.000 0.000 0.224 41 D C 0.079 176.442 176.300 0.106 0.000 1.123 41 D CA 0.121 54.260 54.000 0.233 0.000 0.833 41 D CB -0.205 40.812 40.800 0.362 0.000 0.946 41 D HN 0.137 nan 8.370 nan 0.000 0.505 42 L N 0.232 121.505 121.223 0.085 0.000 2.482 42 L HA 0.420 4.760 4.340 0.000 0.000 0.263 42 L C -0.829 176.046 176.870 0.008 0.000 0.957 42 L CA -1.051 53.797 54.840 0.015 0.000 0.836 42 L CB 2.261 44.304 42.059 -0.026 0.000 1.324 42 L HN -0.226 nan 8.230 nan 0.000 0.406 43 N N 1.751 120.443 118.700 -0.013 0.000 2.576 43 N HA 0.451 5.191 4.740 0.000 0.000 0.269 43 N C -1.558 173.922 175.510 -0.051 0.000 1.058 43 N CA -0.421 52.614 53.050 -0.027 0.000 0.860 43 N CB 1.708 40.183 38.487 -0.020 0.000 1.249 43 N HN 0.267 nan 8.380 nan 0.000 0.525 44 V N 3.633 123.512 119.914 -0.058 0.000 2.461 44 V HA 0.132 4.252 4.120 0.000 0.000 0.275 44 V C 1.119 177.141 176.094 -0.119 0.000 1.047 44 V CA -0.472 61.783 62.300 -0.075 0.000 0.955 44 V CB 1.334 33.141 31.823 -0.027 0.000 0.988 44 V HN 0.622 nan 8.190 nan 0.000 0.471 45 V N 3.628 123.386 119.914 -0.260 0.000 3.354 45 V HA 0.467 4.587 4.120 0.000 0.000 0.258 45 V C 1.096 177.049 176.094 -0.235 0.000 1.159 45 V CA 1.230 63.358 62.300 -0.287 0.000 1.125 45 V CB -0.381 31.206 31.823 -0.394 0.000 0.774 45 V HN 1.036 nan 8.190 nan 0.000 0.464 46 G N -1.676 106.992 108.800 -0.220 0.000 2.428 46 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 46 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 46 G C -0.458 174.582 174.900 0.234 0.000 1.260 46 G CA 0.421 45.609 45.100 0.146 0.000 0.853 46 G HN 0.855 nan 8.290 nan 0.000 0.480 47 G N -1.877 106.995 108.800 0.121 0.000 2.339 47 G HA2 0.698 4.658 3.960 0.000 0.000 0.275 47 G HA3 0.698 4.658 3.960 0.000 0.000 0.275 47 G C -0.769 173.503 174.900 -1.047 0.000 1.323 47 G CA 1.051 45.782 45.100 -0.615 0.000 0.927 47 G HN 2.534 nan 8.290 nan 0.000 0.486 48 A N -1.510 120.380 122.820 -1.549 0.000 2.597 48 A HA 0.976 5.296 4.320 0.000 0.000 0.292 48 A C -0.603 176.351 177.584 -1.050 0.000 1.057 48 A CA 0.658 51.929 52.037 -1.276 0.000 0.674 48 A CB 1.208 19.255 19.000 -1.589 0.000 1.278 48 A HN 2.227 nan 8.150 nan 0.000 0.416 49 S N -0.596 114.595 115.700 -0.848 0.000 2.538 49 S HA 0.783 5.253 4.470 0.000 0.000 0.288 49 S C -1.173 172.985 174.600 -0.735 0.000 1.108 49 S CA -0.359 57.526 58.200 -0.524 0.000 0.971 49 S CB 0.488 63.584 63.200 -0.173 0.000 1.041 49 S HN 0.802 nan 8.310 nan 0.000 0.483 50 F N 2.656 122.554 119.950 -0.087 0.000 2.772 50 F HA 0.381 4.908 4.527 0.000 0.000 0.316 50 F C 0.019 175.803 175.800 -0.027 0.000 1.114 50 F CA -0.330 57.642 58.000 -0.047 0.000 1.191 50 F CB 0.890 39.869 39.000 -0.035 0.000 1.065 50 F HN 0.270 nan 8.300 nan 0.000 0.534 51 V N 1.497 121.450 119.914 0.066 0.000 2.439 51 V HA 0.687 4.807 4.120 0.000 0.000 0.282 51 V C 0.387 176.491 176.094 0.016 0.000 1.039 51 V CA -1.072 61.254 62.300 0.043 0.000 0.913 51 V CB 1.193 33.031 31.823 0.026 0.000 0.983 51 V HN 0.201 nan 8.190 nan 0.000 0.460 52 A N 3.777 126.608 122.820 0.018 0.000 2.363 52 A HA 0.634 4.954 4.320 0.000 0.000 0.270 52 A C 1.371 178.954 177.584 -0.001 0.000 1.121 52 A CA 0.518 52.560 52.037 0.008 0.000 0.800 52 A CB 0.205 19.214 19.000 0.014 0.000 1.052 52 A HN 1.960 nan 8.150 nan 0.000 0.493 53 G N 1.116 109.913 108.800 -0.006 0.000 2.320 53 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 53 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 53 G C 0.068 174.959 174.900 -0.014 0.000 1.033 53 G CA 0.346 45.440 45.100 -0.010 0.000 0.620 53 G HN 0.790 nan 8.290 nan 0.000 0.517 54 E N 1.708 121.899 120.200 -0.014 0.000 2.089 54 E HA 0.632 4.982 4.350 0.000 0.000 0.284 54 E C 0.794 177.388 176.600 -0.010 0.000 1.023 54 E CA 0.353 56.745 56.400 -0.014 0.000 0.819 54 E CB 1.292 30.988 29.700 -0.008 0.000 1.076 54 E HN 0.740 nan 8.360 nan 0.000 0.396 58 N N 0.911 119.076 118.700 -0.892 0.000 2.994 58 N HA -0.144 4.596 4.740 0.000 0.000 0.221 58 N C -0.613 174.691 175.510 -0.344 0.000 0.900 58 N CA 1.687 54.250 53.050 -0.812 0.000 1.008 58 N CB -0.953 36.958 38.487 -0.959 0.000 1.053 58 N HN 1.224 nan 8.380 nan 0.000 0.580 59 T N -2.326 112.090 114.554 -0.231 0.000 2.893 59 T HA 0.551 4.901 4.350 0.000 0.000 0.293 59 T C -1.350 173.293 174.700 -0.095 0.000 1.027 59 T CA -0.742 61.274 62.100 -0.140 0.000 0.988 59 T CB 3.039 71.835 68.868 -0.120 0.000 1.043 59 T HN -0.012 nan 8.240 nan 0.000 0.461 60 D N 1.212 121.557 120.400 -0.091 0.000 2.471 60 D HA 0.452 5.092 4.640 0.000 0.000 0.245 60 D C 1.184 177.430 176.300 -0.090 0.000 1.116 60 D CA -0.395 53.554 54.000 -0.085 0.000 0.853 60 D CB 1.529 42.262 40.800 -0.111 0.000 1.123 60 D HN 0.797 nan 8.370 nan 0.000 0.540 61 G N 3.178 111.939 108.800 -0.066 0.000 2.430 61 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 61 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 61 G C 0.915 175.778 174.900 -0.061 0.000 1.146 61 G CA -0.042 45.024 45.100 -0.057 0.000 0.793 61 G HN 0.595 nan 8.290 nan 0.000 0.537 62 N N -0.702 117.962 118.700 -0.061 0.000 2.598 62 N HA 0.278 5.019 4.740 0.000 0.000 0.309 62 N C 1.541 177.006 175.510 -0.075 0.000 1.645 62 N CA 0.392 53.415 53.050 -0.045 0.000 0.936 62 N CB -0.058 38.418 38.487 -0.019 0.000 1.323 62 N HN 0.141 nan 8.380 nan 0.000 0.497 63 G N 1.107 109.730 108.800 -0.294 0.000 2.375 63 G HA2 -0.423 3.537 3.960 0.000 0.000 0.266 63 G HA3 -0.423 3.537 3.960 0.000 0.000 0.266 63 G C 0.925 175.672 174.900 -0.256 0.000 1.020 63 G CA 1.396 46.070 45.100 -0.710 0.000 0.664 63 G HN 0.721 nan 8.290 nan 0.000 0.574 64 H N 0.815 119.839 119.070 -0.076 0.000 2.276 64 H HA -0.066 4.491 4.556 0.000 0.000 0.301 64 H C 2.888 178.241 175.328 0.040 0.000 1.073 64 H CA 2.288 58.358 56.048 0.038 0.000 1.311 64 H CB -0.695 29.079 29.762 0.020 0.000 1.379 64 H HN 0.337 nan 8.280 nan 0.000 0.494 65 G N -0.389 108.466 108.800 0.092 0.000 2.469 65 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 65 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 65 G C 1.778 176.658 174.900 -0.034 0.000 1.150 65 G CA 1.490 46.610 45.100 0.033 0.000 0.763 65 G HN 0.423 nan 8.290 nan 0.000 0.561 66 T N -0.463 114.050 114.554 -0.068 0.000 2.777 66 T HA -0.099 4.251 4.350 0.000 0.000 0.266 66 T C 2.022 176.646 174.700 -0.126 0.000 1.040 66 T CA 1.219 63.243 62.100 -0.126 0.000 1.141 66 T CB -0.352 68.410 68.868 -0.176 0.000 0.868 66 T HN 0.393 nan 8.240 nan 0.000 0.444 67 H N 0.624 119.612 119.070 -0.137 0.000 2.326 67 H HA -0.010 4.546 4.556 0.000 0.000 0.301 67 H C 2.245 177.492 175.328 -0.136 0.000 1.081 67 H CA 1.384 57.384 56.048 -0.080 0.000 1.334 67 H CB -0.236 29.555 29.762 0.049 0.000 1.385 67 H HN 0.157 nan 8.280 nan 0.000 0.504 68 V N 1.288 121.164 119.914 -0.063 0.000 2.427 68 V HA -0.223 3.897 4.120 0.000 0.000 0.248 68 V C 3.007 179.031 176.094 -0.116 0.000 1.051 68 V CA 1.338 63.574 62.300 -0.107 0.000 1.048 68 V CB -1.137 30.604 31.823 -0.136 0.000 0.666 68 V HN 0.515 nan 8.190 nan 0.000 0.456 69 A N 0.825 123.582 122.820 -0.105 0.000 1.908 69 A HA -0.124 4.196 4.320 0.000 0.000 0.218 69 A C 2.404 179.916 177.584 -0.121 0.000 1.181 69 A CA 2.052 54.035 52.037 -0.090 0.000 0.627 69 A CB -1.174 17.775 19.000 -0.085 0.000 0.818 69 A HN 0.533 nan 8.150 nan 0.000 0.445 70 G N -1.876 106.816 108.800 -0.181 0.000 2.448 70 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 70 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 70 G C 1.456 176.242 174.900 -0.190 0.000 1.135 70 G CA 1.452 46.433 45.100 -0.197 0.000 0.784 70 G HN 0.433 nan 8.290 nan 0.000 0.543 71 T N 0.606 115.022 114.554 -0.231 0.000 2.904 71 T HA -0.030 4.320 4.350 0.000 0.000 0.267 71 T C 2.555 177.136 174.700 -0.199 0.000 1.059 71 T CA 1.097 63.035 62.100 -0.270 0.000 1.137 71 T CB 0.039 68.673 68.868 -0.390 0.000 0.879 71 T HN 0.104 nan 8.240 nan 0.000 0.467 72 V N 0.733 120.563 119.914 -0.140 0.000 2.331 72 V HA 0.229 4.350 4.120 0.000 0.000 0.242 72 V C 2.056 178.121 176.094 -0.048 0.000 1.034 72 V CA 1.399 63.653 62.300 -0.077 0.000 1.027 72 V CB -0.482 31.317 31.823 -0.040 0.000 0.667 72 V HN 0.448 nan 8.190 nan 0.000 0.457 73 A N -0.514 122.275 122.820 -0.052 0.000 2.605 73 A HA 0.720 5.040 4.320 0.000 0.000 0.292 73 A C 0.853 178.414 177.584 -0.038 0.000 1.055 73 A CA 0.297 52.315 52.037 -0.032 0.000 0.969 73 A CB -0.259 18.731 19.000 -0.016 0.000 1.236 73 A HN 0.492 nan 8.150 nan 0.000 0.534 74 A N 0.737 123.523 122.820 -0.057 0.000 2.573 74 A HA 0.352 4.672 4.320 0.000 0.000 0.250 74 A C 0.591 178.169 177.584 -0.009 0.000 1.049 74 A CA 0.244 52.259 52.037 -0.037 0.000 0.767 74 A CB -0.486 18.486 19.000 -0.046 0.000 0.965 74 A HN 0.642 nan 8.150 nan 0.000 0.514 75 L N 1.825 123.054 121.223 0.010 0.000 2.536 75 L HA -0.049 4.291 4.340 0.000 0.000 0.294 75 L C 0.847 177.725 176.870 0.013 0.000 1.257 75 L CA 0.271 55.120 54.840 0.014 0.000 0.850 75 L CB 0.293 42.368 42.059 0.027 0.000 1.105 75 L HN 0.686 nan 8.230 nan 0.000 0.517 76 D N 2.065 122.471 120.400 0.010 0.000 2.479 76 D HA 0.138 4.778 4.640 0.000 0.000 0.218 76 D C -0.404 175.900 176.300 0.008 0.000 1.131 76 D CA -0.170 53.834 54.000 0.006 0.000 0.916 76 D CB 0.175 40.978 40.800 0.004 0.000 1.022 76 D HN 0.557 nan 8.370 nan 0.000 0.515 77 N N 0.311 119.017 118.700 0.011 0.000 3.539 77 N HA 0.166 4.906 4.740 0.000 0.000 0.329 77 N C 0.240 175.755 175.510 0.008 0.000 1.510 77 N CA -0.391 52.666 53.050 0.012 0.000 0.654 77 N CB 0.305 38.805 38.487 0.022 0.000 2.690 77 N HN -0.072 nan 8.380 nan 0.000 0.567 78 T N -1.334 113.226 114.554 0.010 0.000 3.200 78 T HA 0.361 4.711 4.350 0.000 0.000 0.284 78 T C -0.639 174.064 174.700 0.004 0.000 1.009 78 T CA 0.179 62.282 62.100 0.006 0.000 0.907 78 T CB -0.816 68.056 68.868 0.008 0.000 1.120 78 T HN 0.831 nan 8.240 nan 0.000 0.534 79 T N -1.911 112.645 114.554 0.003 0.000 2.718 79 T HA 0.558 4.908 4.350 0.000 0.000 0.306 79 T C 0.634 175.300 174.700 -0.057 0.000 1.485 79 T CA 0.719 62.812 62.100 -0.011 0.000 0.997 79 T CB 0.985 69.876 68.868 0.038 0.000 1.504 79 T HN 0.712 nan 8.240 nan 0.000 0.497 80 G N 0.532 109.206 108.800 -0.209 0.000 2.574 80 G HA2 -0.109 3.851 3.960 0.000 0.000 0.286 80 G HA3 -0.109 3.851 3.960 0.000 0.000 0.286 80 G C 0.434 175.095 174.900 -0.397 0.000 1.212 80 G CA 1.244 45.938 45.100 -0.676 0.000 0.979 80 G HN 1.945 nan 8.290 nan 0.000 0.557 81 V N -2.504 117.264 119.914 -0.243 0.000 3.770 81 V HA 0.941 5.061 4.120 0.000 0.000 0.288 81 V C 0.171 176.247 176.094 -0.030 0.000 1.291 81 V CA 0.059 62.312 62.300 -0.078 0.000 0.948 81 V CB 1.415 33.220 31.823 -0.031 0.000 1.269 81 V HN 1.947 nan 8.190 nan 0.000 0.469 82 L N 0.433 121.645 121.223 -0.019 0.000 2.580 82 L HA 0.816 5.156 4.340 0.000 0.000 0.266 82 L C 0.035 176.888 176.870 -0.027 0.000 0.955 82 L CA 0.365 55.196 54.840 -0.015 0.000 0.886 82 L CB 1.169 43.225 42.059 -0.005 0.000 1.263 82 L HN 1.092 nan 8.230 nan 0.000 0.406 83 G N 2.465 111.244 108.800 -0.034 0.000 2.599 83 G HA2 0.402 4.362 3.960 0.000 0.000 0.264 83 G HA3 0.402 4.362 3.960 0.000 0.000 0.264 83 G C 0.771 175.656 174.900 -0.026 0.000 1.200 83 G CA -0.108 44.961 45.100 -0.052 0.000 0.896 83 G HN 0.509 nan 8.290 nan 0.000 0.536 84 V N 0.763 120.660 119.914 -0.029 0.000 2.307 84 V HA 0.071 4.191 4.120 0.000 0.000 0.245 84 V C 1.932 178.042 176.094 0.026 0.000 1.045 84 V CA 2.293 64.596 62.300 0.004 0.000 1.024 84 V CB -0.376 31.447 31.823 -0.001 0.000 0.651 84 V HN 0.872 nan 8.190 nan 0.000 0.449 85 A N 0.173 123.005 122.820 0.021 0.000 3.159 85 A HA 0.544 4.864 4.320 0.000 0.000 0.330 85 A C -1.921 175.678 177.584 0.026 0.000 1.032 85 A CA -0.864 51.196 52.037 0.037 0.000 0.841 85 A CB 0.423 19.452 19.000 0.048 0.000 1.093 85 A HN 0.323 nan 8.150 nan 0.000 0.478 86 P HA 0.020 nan 4.420 nan 0.000 0.247 86 P C 0.605 177.914 177.300 0.016 0.000 1.225 86 P CA 0.887 63.994 63.100 0.011 0.000 0.768 86 P CB 0.332 32.036 31.700 0.007 0.000 1.020 87 S N -1.669 114.047 115.700 0.026 0.000 2.632 87 S HA 0.093 4.563 4.470 0.000 0.000 0.237 87 S C 0.689 175.310 174.600 0.034 0.000 1.037 87 S CA -0.323 57.892 58.200 0.025 0.000 1.009 87 S CB 0.125 63.340 63.200 0.025 0.000 0.974 87 S HN -0.037 nan 8.310 nan 0.000 0.544 88 V N 2.944 122.882 119.914 0.041 0.000 2.814 88 V HA 0.035 4.155 4.120 0.000 0.000 0.307 88 V C 0.408 176.534 176.094 0.054 0.000 1.089 88 V CA 0.516 62.849 62.300 0.057 0.000 1.212 88 V CB 1.194 33.051 31.823 0.057 0.000 0.912 88 V HN 0.325 nan 8.190 nan 0.000 0.497 89 S N 6.003 121.757 115.700 0.090 0.000 2.498 89 S HA 0.238 4.708 4.470 0.000 0.000 0.314 89 S C -0.302 174.362 174.600 0.106 0.000 1.141 89 S CA -0.300 57.958 58.200 0.097 0.000 1.087 89 S CB -0.196 63.140 63.200 0.227 0.000 1.178 89 S HN 0.475 nan 8.310 nan 0.000 0.533 90 L N 6.437 127.640 121.223 -0.032 0.000 2.295 90 L HA 0.394 4.734 4.340 0.000 0.000 0.288 90 L C -1.340 175.441 176.870 -0.148 0.000 1.079 90 L CA -0.092 54.738 54.840 -0.017 0.000 0.830 90 L CB -0.199 41.848 42.059 -0.021 0.000 1.200 90 L HN 0.464 nan 8.230 nan 0.000 0.438 91 Y N 4.009 124.369 120.300 0.100 0.000 2.331 91 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 91 Y C 0.489 176.409 175.900 0.033 0.000 0.976 91 Y CA -0.808 57.352 58.100 0.099 0.000 1.137 91 Y CB 1.432 40.007 38.460 0.192 0.000 1.172 91 Y HN 0.655 nan 8.280 nan 0.000 0.478 92 A N 3.548 126.437 122.820 0.114 0.000 2.252 92 A HA 0.628 4.948 4.320 0.000 0.000 0.309 92 A C -0.873 176.564 177.584 -0.245 0.000 1.285 92 A CA -0.620 51.455 52.037 0.064 0.000 0.900 92 A CB 0.105 19.275 19.000 0.283 0.000 1.157 92 A HN 0.564 nan 8.150 nan 0.000 0.536 93 V N 4.200 124.001 119.914 -0.188 0.000 2.304 93 V HA 0.177 4.297 4.120 0.000 0.000 0.269 93 V C 0.528 176.563 176.094 -0.098 0.000 1.036 93 V CA -0.487 61.649 62.300 -0.274 0.000 0.840 93 V CB 0.738 32.485 31.823 -0.127 0.000 1.036 93 V HN 0.884 nan 8.190 nan 0.000 0.466 94 K N 3.735 124.055 120.400 -0.133 0.000 2.336 94 K HA 0.235 4.555 4.320 0.000 0.000 0.290 94 K C 0.654 177.288 176.600 0.058 0.000 1.067 94 K CA -0.011 56.275 56.287 -0.001 0.000 0.962 94 K CB 0.707 33.221 32.500 0.024 0.000 1.008 94 K HN 0.663 nan 8.250 nan 0.000 0.467 95 V N 2.753 122.712 119.914 0.075 0.000 3.432 95 V HA 0.310 4.430 4.120 0.000 0.000 0.298 95 V C -0.386 175.741 176.094 0.054 0.000 1.464 95 V CA -0.444 61.914 62.300 0.096 0.000 1.046 95 V CB -0.170 31.712 31.823 0.098 0.000 0.887 95 V HN 0.432 nan 8.190 nan 0.000 0.441 96 L N 1.286 122.531 121.223 0.037 0.000 2.385 96 L HA 0.576 4.916 4.340 0.000 0.000 0.273 96 L C -0.564 176.308 176.870 0.003 0.000 0.990 96 L CA -0.513 54.331 54.840 0.007 0.000 0.821 96 L CB 1.747 43.800 42.059 -0.010 0.000 1.279 96 L HN 0.024 nan 8.230 nan 0.000 0.412 97 N N 0.468 119.162 118.700 -0.009 0.000 2.458 97 N HA 0.056 4.796 4.740 0.000 0.000 0.270 97 N C 1.148 176.646 175.510 -0.021 0.000 1.102 97 N CA 0.189 53.233 53.050 -0.011 0.000 0.967 97 N CB 1.405 39.884 38.487 -0.014 0.000 1.078 97 N HN 0.692 nan 8.380 nan 0.000 0.471 98 S N 1.819 117.508 115.700 -0.020 0.000 2.570 98 S HA -0.304 4.166 4.470 0.000 0.000 0.300 98 S C 1.503 176.085 174.600 -0.030 0.000 1.224 98 S CA 2.089 60.274 58.200 -0.025 0.000 1.103 98 S CB -0.379 62.806 63.200 -0.024 0.000 1.009 98 S HN 0.627 nan 8.310 nan 0.000 0.458 99 S N -0.223 115.459 115.700 -0.031 0.000 2.720 99 S HA 0.349 4.819 4.470 0.000 0.000 0.222 99 S C 1.373 175.942 174.600 -0.051 0.000 0.958 99 S CA 0.848 59.026 58.200 -0.035 0.000 0.943 99 S CB -0.534 62.647 63.200 -0.032 0.000 0.779 99 S HN 1.125 nan 8.310 nan 0.000 0.526 100 G N 1.271 110.035 108.800 -0.059 0.000 2.225 100 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 100 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 100 G C 0.321 175.165 174.900 -0.092 0.000 0.988 100 G CA 0.434 45.479 45.100 -0.092 0.000 0.625 100 G HN 0.854 nan 8.290 nan 0.000 0.527 101 S N -0.280 115.377 115.700 -0.070 0.000 2.651 101 S HA 0.860 5.330 4.470 0.000 0.000 0.291 101 S C 0.165 174.729 174.600 -0.060 0.000 1.141 101 S CA 0.666 58.824 58.200 -0.071 0.000 1.027 101 S CB 2.251 65.407 63.200 -0.073 0.000 1.043 101 S HN 1.864 nan 8.310 nan 0.000 0.530 102 G N 0.754 109.509 108.800 -0.075 0.000 2.690 102 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 102 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 102 G C -0.831 173.986 174.900 -0.138 0.000 1.399 102 G CA -0.541 44.518 45.100 -0.068 0.000 0.890 102 G HN 1.240 nan 8.290 nan 0.000 0.485 103 S N -0.291 115.336 115.700 -0.120 0.000 2.617 103 S HA 0.400 4.870 4.470 0.000 0.000 0.283 103 S C 0.831 175.345 174.600 -0.143 0.000 1.189 103 S CA -0.678 57.401 58.200 -0.201 0.000 1.036 103 S CB 1.159 64.293 63.200 -0.110 0.000 1.014 103 S HN 0.569 nan 8.310 nan 0.000 0.522 104 Y N 1.381 121.679 120.300 -0.002 0.000 2.114 104 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 104 Y C 3.193 179.079 175.900 -0.023 0.000 1.165 104 Y CA 1.575 59.671 58.100 -0.006 0.000 1.148 104 Y CB -0.689 37.767 38.460 -0.007 0.000 0.972 104 Y HN 0.839 nan 8.280 nan 0.000 0.504 105 S N 0.266 116.038 115.700 0.121 0.000 2.381 105 S HA -0.262 4.208 4.470 0.000 0.000 0.230 105 S C 2.299 176.894 174.600 -0.010 0.000 1.052 105 S CA 1.836 60.065 58.200 0.047 0.000 1.068 105 S CB -1.054 62.167 63.200 0.035 0.000 0.918 105 S HN 0.595 nan 8.310 nan 0.000 0.448 106 G N 1.029 109.834 108.800 0.008 0.000 2.402 106 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 106 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 106 G C 1.492 176.355 174.900 -0.061 0.000 1.162 106 G CA 0.863 45.962 45.100 -0.001 0.000 0.777 106 G HN 0.582 nan 8.290 nan 0.000 0.539 107 I N 0.877 121.452 120.570 0.008 0.000 2.163 107 I HA -0.164 4.006 4.170 0.000 0.000 0.240 107 I C 3.000 179.102 176.117 -0.024 0.000 1.081 107 I CA 1.374 62.694 61.300 0.034 0.000 1.353 107 I CB -0.518 37.560 38.000 0.130 0.000 1.054 107 I HN 0.178 nan 8.210 nan 0.000 0.407 108 V N -1.182 118.723 119.914 -0.015 0.000 2.332 108 V HA -0.257 3.863 4.120 0.000 0.000 0.248 108 V C 2.411 178.410 176.094 -0.158 0.000 1.055 108 V CA 2.391 64.660 62.300 -0.051 0.000 1.038 108 V CB -0.508 31.299 31.823 -0.026 0.000 0.651 108 V HN 0.320 nan 8.190 nan 0.000 0.450 109 S N 0.879 116.392 115.700 -0.311 0.000 2.370 109 S HA -0.062 4.408 4.470 0.000 0.000 0.226 109 S C 1.960 176.075 174.600 -0.809 0.000 1.033 109 S CA 1.685 59.494 58.200 -0.652 0.000 1.011 109 S CB -1.034 61.524 63.200 -1.071 0.000 0.852 109 S HN 0.911 nan 8.310 nan 0.000 0.457 110 G N 1.216 109.607 108.800 -0.683 0.000 2.418 110 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 110 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 110 G C 1.374 176.333 174.900 0.098 0.000 1.158 110 G CA 0.635 45.656 45.100 -0.131 0.000 0.771 110 G HN 0.467 nan 8.290 nan 0.000 0.545 111 I N 0.397 120.979 120.570 0.021 0.000 2.142 111 I HA -0.169 4.001 4.170 0.000 0.000 0.240 111 I C 2.878 179.036 176.117 0.069 0.000 1.078 111 I CA 1.351 62.686 61.300 0.059 0.000 1.343 111 I CB -0.203 37.811 38.000 0.024 0.000 1.046 111 I HN 0.258 nan 8.210 nan 0.000 0.405 112 E N -0.284 119.926 120.200 0.018 0.000 2.070 112 E HA -0.315 4.035 4.350 0.000 0.000 0.197 112 E C 1.885 178.527 176.600 0.070 0.000 1.004 112 E CA 2.040 58.449 56.400 0.015 0.000 0.805 112 E CB -0.349 29.335 29.700 -0.026 0.000 0.744 112 E HN 0.607 nan 8.360 nan 0.000 0.451 113 W N 1.458 122.741 121.300 -0.028 0.000 2.333 113 W HA -0.267 4.393 4.660 0.000 0.000 0.316 113 W C 2.548 179.074 176.519 0.012 0.000 1.215 113 W CA 2.325 59.709 57.345 0.066 0.000 1.278 113 W CB -0.310 29.328 29.460 0.296 0.000 1.154 113 W HN 0.063 nan 8.180 nan 0.000 0.486 114 A N 0.171 123.265 122.820 0.457 0.000 1.869 114 A HA -0.322 3.998 4.320 0.000 0.000 0.218 114 A C 1.854 179.410 177.584 -0.046 0.000 1.203 114 A CA 3.194 55.375 52.037 0.240 0.000 0.638 114 A CB -1.567 17.566 19.000 0.220 0.000 0.831 114 A HN 0.389 nan 8.150 nan 0.000 0.450 115 T N -1.183 113.354 114.554 -0.027 0.000 2.674 115 T HA -0.135 4.215 4.350 0.000 0.000 0.265 115 T C 2.012 176.624 174.700 -0.147 0.000 1.039 115 T CA 1.897 63.958 62.100 -0.065 0.000 1.150 115 T CB -0.691 68.159 68.868 -0.030 0.000 0.864 115 T HN 0.517 nan 8.240 nan 0.000 0.427 116 T N 1.852 116.289 114.554 -0.195 0.000 2.977 116 T HA -0.032 4.318 4.350 0.000 0.000 0.271 116 T C 1.282 175.752 174.700 -0.383 0.000 1.105 116 T CA 0.719 62.667 62.100 -0.253 0.000 1.116 116 T CB -0.330 68.406 68.868 -0.219 0.000 0.878 116 T HN 0.387 nan 8.240 nan 0.000 0.509 117 N N 0.304 118.673 118.700 -0.551 0.000 2.275 117 N HA 0.194 4.934 4.740 0.000 0.000 0.236 117 N C 0.887 176.151 175.510 -0.411 0.000 1.154 117 N CA 0.308 52.984 53.050 -0.624 0.000 0.866 117 N CB 0.895 38.679 38.487 -1.173 0.000 1.093 117 N HN 0.392 nan 8.380 nan 0.000 0.515 118 G N 2.016 110.657 108.800 -0.266 0.000 2.356 118 G HA2 -0.268 3.693 3.960 0.000 0.000 0.296 118 G HA3 -0.268 3.693 3.960 0.000 0.000 0.296 118 G C 0.209 175.025 174.900 -0.139 0.000 1.022 118 G CA -0.029 44.973 45.100 -0.163 0.000 0.961 118 G HN 0.179 nan 8.290 nan 0.000 0.510 119 M N 0.855 120.373 119.600 -0.136 0.000 2.292 119 M HA 0.122 4.602 4.480 0.000 0.000 0.342 119 M C 1.168 177.473 176.300 0.008 0.000 1.538 119 M CA -0.194 55.071 55.300 -0.058 0.000 1.163 119 M CB 0.366 32.973 32.600 0.011 0.000 1.823 119 M HN 0.168 nan 8.290 nan 0.000 0.462 120 D N 2.067 122.485 120.400 0.030 0.000 2.218 120 D HA -0.022 4.618 4.640 0.000 0.000 0.204 120 D C 0.271 176.613 176.300 0.070 0.000 0.976 120 D CA 1.102 55.132 54.000 0.050 0.000 0.853 120 D CB 0.534 41.368 40.800 0.057 0.000 0.939 120 D HN 0.327 nan 8.370 nan 0.000 0.481 121 V N 0.769 120.732 119.914 0.082 0.000 2.932 121 V HA 0.387 4.507 4.120 0.000 0.000 0.307 121 V C -0.479 175.673 176.094 0.097 0.000 1.147 121 V CA -0.786 61.566 62.300 0.086 0.000 0.951 121 V CB 2.954 34.826 31.823 0.082 0.000 1.031 121 V HN -0.170 nan 8.190 nan 0.000 0.426 122 I N 3.140 123.762 120.570 0.087 0.000 2.447 122 I HA 0.433 4.603 4.170 0.000 0.000 0.287 122 I C -0.661 175.500 176.117 0.073 0.000 1.023 122 I CA -0.366 60.989 61.300 0.091 0.000 1.083 122 I CB 1.929 39.982 38.000 0.089 0.000 1.245 122 I HN 0.707 nan 8.210 nan 0.000 0.434 123 N N 7.103 125.849 118.700 0.077 0.000 2.444 123 N HA 0.492 5.232 4.740 0.000 0.000 0.262 123 N C -1.143 174.410 175.510 0.071 0.000 0.974 123 N CA -0.348 52.740 53.050 0.064 0.000 0.933 123 N CB 1.154 39.674 38.487 0.055 0.000 1.137 123 N HN 0.533 nan 8.380 nan 0.000 0.498 124 M N 2.607 122.248 119.600 0.069 0.000 2.060 124 M HA 0.253 4.733 4.480 0.000 0.000 0.342 124 M C -0.497 175.854 176.300 0.085 0.000 1.031 124 M CA -0.279 55.069 55.300 0.080 0.000 0.981 124 M CB 0.885 33.533 32.600 0.079 0.000 1.376 124 M HN 0.435 nan 8.290 nan 0.000 0.397 125 S N 5.022 120.787 115.700 0.109 0.000 3.266 125 S HA 0.414 4.884 4.470 0.000 0.000 0.209 125 S C -0.597 174.102 174.600 0.165 0.000 1.409 125 S CA -0.512 57.771 58.200 0.138 0.000 1.179 125 S CB -0.791 62.502 63.200 0.154 0.000 1.218 125 S HN 0.564 nan 8.310 nan 0.000 0.514 126 L N -2.177 119.110 121.223 0.105 0.000 2.389 126 L HA 1.118 5.458 4.340 0.000 0.000 0.249 126 L C 0.023 176.932 176.870 0.065 0.000 1.083 126 L CA -0.929 53.956 54.840 0.075 0.000 0.876 126 L CB 0.636 42.737 42.059 0.069 0.000 1.489 126 L HN 0.136 nan 8.230 nan 0.000 0.412 127 G N -2.404 106.431 108.800 0.059 0.000 2.489 127 G HA2 0.740 4.700 3.960 0.000 0.000 0.305 127 G HA3 0.740 4.700 3.960 0.000 0.000 0.305 127 G C -1.318 173.639 174.900 0.096 0.000 1.311 127 G CA -0.132 45.013 45.100 0.076 0.000 0.813 127 G HN 1.328 nan 8.290 nan 0.000 0.480 128 G N -2.468 106.411 108.800 0.131 0.000 2.519 128 G HA2 0.637 4.597 3.960 0.000 0.000 0.292 128 G HA3 0.637 4.597 3.960 0.000 0.000 0.292 128 G C 0.138 175.163 174.900 0.208 0.000 1.507 128 G CA 0.577 45.771 45.100 0.157 0.000 0.806 128 G HN 1.730 nan 8.290 nan 0.000 0.523 129 A N -0.260 122.664 122.820 0.173 0.000 2.238 129 A HA 0.599 4.919 4.320 0.000 0.000 0.210 129 A C 1.431 179.158 177.584 0.237 0.000 1.179 129 A CA 1.389 53.543 52.037 0.195 0.000 0.827 129 A CB -0.200 18.860 19.000 0.100 0.000 0.856 129 A HN 1.946 nan 8.150 nan 0.000 0.488 130 S N -1.088 114.696 115.700 0.140 0.000 2.536 130 S HA 0.695 5.166 4.470 0.000 0.000 0.298 130 S C 0.354 174.749 174.600 -0.342 0.000 1.083 130 S CA 0.021 58.174 58.200 -0.078 0.000 0.995 130 S CB 1.564 64.777 63.200 0.021 0.000 1.058 130 S HN 0.541 nan 8.310 nan 0.000 0.488 131 G N 1.083 109.402 108.800 -0.801 0.000 2.695 131 G HA2 0.753 4.713 3.960 0.000 0.000 0.213 131 G HA3 0.753 4.713 3.960 0.000 0.000 0.213 131 G C -0.342 174.192 174.900 -0.610 0.000 1.406 131 G CA -0.278 44.324 45.100 -0.831 0.000 1.049 131 G HN 1.912 nan 8.290 nan 0.000 0.573 132 S N -3.179 112.261 115.700 -0.433 0.000 2.586 132 S HA 0.368 4.838 4.470 0.000 0.000 0.277 132 S C 0.774 175.247 174.600 -0.211 0.000 1.131 132 S CA 0.553 58.535 58.200 -0.363 0.000 0.848 132 S CB 0.934 63.819 63.200 -0.526 0.000 1.091 132 S HN 1.220 nan 8.310 nan 0.000 0.453 133 T N 0.510 114.966 114.554 -0.163 0.000 2.652 133 T HA -0.043 4.307 4.350 0.000 0.000 0.267 133 T C 2.185 176.793 174.700 -0.154 0.000 1.039 133 T CA 1.655 63.672 62.100 -0.137 0.000 1.153 133 T CB -1.285 67.526 68.868 -0.095 0.000 0.863 133 T HN 1.377 nan 8.240 nan 0.000 0.428 134 A N 1.388 124.131 122.820 -0.130 0.000 1.940 134 A HA 0.022 4.342 4.320 0.000 0.000 0.219 134 A C 2.545 180.056 177.584 -0.121 0.000 1.176 134 A CA 1.812 53.785 52.037 -0.107 0.000 0.631 134 A CB -0.867 18.089 19.000 -0.073 0.000 0.814 134 A HN 0.531 nan 8.150 nan 0.000 0.446 135 M N -0.967 118.547 119.600 -0.143 0.000 2.132 135 M HA -0.132 4.348 4.480 0.000 0.000 0.263 135 M C 2.328 178.512 176.300 -0.193 0.000 1.065 135 M CA 1.869 57.115 55.300 -0.091 0.000 1.122 135 M CB -0.311 32.287 32.600 -0.002 0.000 1.365 135 M HN 0.517 nan 8.290 nan 0.000 0.411 136 K N 0.274 120.398 120.400 -0.460 0.000 2.147 136 K HA -0.215 4.106 4.320 0.000 0.000 0.205 136 K C 1.660 178.026 176.600 -0.390 0.000 1.049 136 K CA 1.516 57.285 56.287 -0.864 0.000 0.936 136 K CB 0.012 31.872 32.500 -1.066 0.000 0.722 136 K HN 0.483 nan 8.250 nan 0.000 0.446 137 Q N -0.567 119.089 119.800 -0.239 0.000 2.123 137 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 137 Q C 1.889 177.836 176.000 -0.090 0.000 0.966 137 Q CA 1.321 57.041 55.803 -0.139 0.000 0.845 137 Q CB 0.039 28.712 28.738 -0.108 0.000 0.907 137 Q HN 0.357 nan 8.270 nan 0.000 0.439 138 A N -0.178 122.595 122.820 -0.079 0.000 2.169 138 A HA 0.034 4.355 4.320 0.000 0.000 0.212 138 A C 2.004 179.583 177.584 -0.009 0.000 1.153 138 A CA 0.368 52.382 52.037 -0.037 0.000 0.756 138 A CB 0.055 19.036 19.000 -0.033 0.000 0.813 138 A HN 0.211 nan 8.150 nan 0.000 0.471 139 V N -0.172 119.728 119.914 -0.024 0.000 2.492 139 V HA -0.085 4.035 4.120 0.000 0.000 0.241 139 V C 1.883 177.998 176.094 0.035 0.000 1.041 139 V CA 1.941 64.250 62.300 0.015 0.000 1.057 139 V CB -0.213 31.631 31.823 0.035 0.000 0.711 139 V HN 0.472 nan 8.190 nan 0.000 0.468 140 D N -0.107 120.295 120.400 0.002 0.000 2.117 140 D HA -0.151 4.489 4.640 0.000 0.000 0.198 140 D C 1.962 178.301 176.300 0.065 0.000 0.982 140 D CA 1.391 55.420 54.000 0.049 0.000 0.828 140 D CB -0.364 40.427 40.800 -0.015 0.000 0.967 140 D HN 0.479 nan 8.370 nan 0.000 0.464 141 N N 0.022 118.733 118.700 0.019 0.000 2.142 141 N HA -0.087 4.653 4.740 0.000 0.000 0.186 141 N C 1.726 177.254 175.510 0.031 0.000 1.023 141 N CA 0.864 53.919 53.050 0.009 0.000 0.852 141 N CB 0.135 38.613 38.487 -0.014 0.000 0.998 141 N HN 0.043 nan 8.380 nan 0.000 0.424 142 A N 0.038 122.890 122.820 0.053 0.000 1.969 142 A HA -0.165 4.155 4.320 0.000 0.000 0.218 142 A C 1.868 179.530 177.584 0.129 0.000 1.169 142 A CA 0.939 53.017 52.037 0.068 0.000 0.635 142 A CB -0.611 18.430 19.000 0.068 0.000 0.810 142 A HN 0.461 nan 8.150 nan 0.000 0.445 143 Y N 0.254 120.551 120.300 -0.005 0.000 2.286 143 Y HA 0.160 4.710 4.550 0.000 0.000 0.293 143 Y C 2.577 178.473 175.900 -0.007 0.000 1.124 143 Y CA 0.400 58.500 58.100 -0.000 0.000 1.178 143 Y CB -0.585 37.879 38.460 0.006 0.000 1.010 143 Y HN 0.292 nan 8.280 nan 0.000 0.536 144 A N -0.096 122.710 122.820 -0.024 0.000 1.968 144 A HA -0.126 4.195 4.320 0.000 0.000 0.217 144 A C 2.285 179.816 177.584 -0.088 0.000 1.169 144 A CA 1.320 53.294 52.037 -0.106 0.000 0.638 144 A CB -0.586 18.382 19.000 -0.053 0.000 0.812 144 A HN 0.407 nan 8.150 nan 0.000 0.446 145 R N -1.133 119.343 120.500 -0.040 0.000 2.316 145 R HA 0.099 4.439 4.340 0.000 0.000 0.202 145 R C 1.149 177.428 176.300 -0.034 0.000 1.029 145 R CA 0.827 56.907 56.100 -0.032 0.000 1.018 145 R CB -0.188 30.103 30.300 -0.016 0.000 0.888 145 R HN 0.705 nan 8.270 nan 0.000 0.471 146 G N -0.293 108.480 108.800 -0.046 0.000 2.131 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 146 G C -0.093 174.835 174.900 0.047 0.000 0.990 146 G CA 0.063 45.140 45.100 -0.039 0.000 0.671 146 G HN 0.152 nan 8.290 nan 0.000 0.521 147 V N 0.240 120.222 119.914 0.112 0.000 2.904 147 V HA 0.608 4.728 4.120 0.000 0.000 0.305 147 V C 0.922 177.169 176.094 0.255 0.000 1.067 147 V CA -0.647 61.735 62.300 0.136 0.000 1.044 147 V CB 1.935 33.818 31.823 0.100 0.000 1.050 147 V HN 0.320 nan 8.190 nan 0.000 0.475 148 V N 3.460 123.479 119.914 0.175 0.000 2.350 148 V HA 0.389 4.509 4.120 0.000 0.000 0.276 148 V C -0.268 175.858 176.094 0.054 0.000 1.028 148 V CA -0.464 61.920 62.300 0.140 0.000 0.860 148 V CB 1.328 33.215 31.823 0.108 0.000 0.990 148 V HN 0.583 nan 8.190 nan 0.000 0.453 149 V N 5.712 125.598 119.914 -0.047 0.000 2.350 149 V HA 0.478 4.598 4.120 0.000 0.000 0.285 149 V C -0.177 175.873 176.094 -0.073 0.000 1.014 149 V CA -0.596 61.673 62.300 -0.052 0.000 0.831 149 V CB 1.493 33.276 31.823 -0.067 0.000 1.000 149 V HN 0.619 nan 8.190 nan 0.000 0.433 150 V N 3.111 123.015 119.914 -0.016 0.000 2.459 150 V HA 0.945 5.065 4.120 0.000 0.000 0.295 150 V C 0.307 176.409 176.094 0.013 0.000 1.029 150 V CA -0.475 61.821 62.300 -0.006 0.000 0.874 150 V CB 1.382 33.216 31.823 0.017 0.000 0.985 150 V HN 1.006 nan 8.190 nan 0.000 0.438 151 A N 3.276 126.100 122.820 0.006 0.000 2.475 151 A HA 0.933 5.253 4.320 0.000 0.000 0.301 151 A C 0.022 177.617 177.584 0.018 0.000 1.059 151 A CA -0.371 51.680 52.037 0.022 0.000 0.710 151 A CB 1.565 20.579 19.000 0.022 0.000 1.288 151 A HN 1.568 nan 8.150 nan 0.000 0.408 152 A N 0.715 123.559 122.820 0.040 0.000 2.511 152 A HA 0.486 4.806 4.320 0.000 0.000 0.242 152 A C 1.450 179.042 177.584 0.012 0.000 1.069 152 A CA 0.463 52.529 52.037 0.048 0.000 0.763 152 A CB -0.162 18.886 19.000 0.080 0.000 1.001 152 A HN 2.169 nan 8.150 nan 0.000 0.498 153 A N 2.306 125.127 122.820 0.002 0.000 1.902 153 A HA 0.424 4.744 4.320 0.000 0.000 0.217 153 A C 1.477 179.034 177.584 -0.045 0.000 1.181 153 A CA 1.859 53.870 52.037 -0.044 0.000 0.623 153 A CB -0.734 18.239 19.000 -0.045 0.000 0.818 153 A HN 2.799 nan 8.150 nan 0.000 0.443 154 G N -2.398 106.408 108.800 0.010 0.000 2.335 154 G HA2 0.162 4.122 3.960 0.000 0.000 0.592 154 G HA3 0.162 4.122 3.960 0.000 0.000 0.592 154 G C -0.869 174.080 174.900 0.081 0.000 1.442 154 G CA -0.227 44.885 45.100 0.020 0.000 0.976 154 G HN 0.119 nan 8.290 nan 0.000 0.652 155 N N 0.226 118.977 118.700 0.085 0.000 2.389 155 N HA 0.272 5.012 4.740 0.000 0.000 0.260 155 N C 0.511 176.099 175.510 0.129 0.000 1.191 155 N CA 0.242 53.386 53.050 0.155 0.000 0.885 155 N CB 0.873 39.368 38.487 0.013 0.000 1.162 155 N HN 0.604 nan 8.380 nan 0.000 0.512 156 S N -1.357 114.395 115.700 0.087 0.000 2.632 156 S HA 0.592 5.062 4.470 0.000 0.000 0.267 156 S C 1.331 175.980 174.600 0.081 0.000 1.276 156 S CA -0.600 57.636 58.200 0.060 0.000 0.998 156 S CB 1.856 65.069 63.200 0.022 0.000 0.953 156 S HN 0.313 nan 8.310 nan 0.000 0.547 157 G N 0.885 109.728 108.800 0.073 0.000 2.756 157 G HA2 0.263 4.223 3.960 0.000 0.000 0.203 157 G HA3 0.263 4.223 3.960 0.000 0.000 0.203 157 G C -0.189 174.744 174.900 0.056 0.000 2.015 157 G CA -0.533 44.610 45.100 0.073 0.000 0.835 157 G HN 0.735 nan 8.290 nan 0.000 0.648 158 N N -1.116 117.633 118.700 0.082 0.000 2.471 158 N HA 0.507 5.247 4.740 0.000 0.000 0.288 158 N C -1.145 174.413 175.510 0.079 0.000 1.220 158 N CA -0.427 52.687 53.050 0.108 0.000 0.893 158 N CB 2.004 40.592 38.487 0.169 0.000 1.256 158 N HN 0.351 nan 8.380 nan 0.000 0.534 159 S N -0.106 115.647 115.700 0.088 0.000 2.708 159 S HA 0.459 4.929 4.470 0.000 0.000 0.141 159 S C 0.303 174.950 174.600 0.078 0.000 1.349 159 S CA 0.132 58.371 58.200 0.065 0.000 1.206 159 S CB -0.813 62.414 63.200 0.044 0.000 1.603 159 S HN 1.138 nan 8.310 nan 0.000 0.415 160 G N 2.660 111.507 108.800 0.078 0.000 2.536 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.277 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.277 160 G C 0.369 175.316 174.900 0.078 0.000 1.155 160 G CA 0.231 45.368 45.100 0.061 0.000 0.960 160 G HN 1.440 nan 8.290 nan 0.000 0.544 161 S N 0.133 115.875 115.700 0.070 0.000 2.952 161 S HA 0.512 4.982 4.470 0.000 0.000 0.251 161 S C 0.220 174.970 174.600 0.250 0.000 1.021 161 S CA 0.867 59.097 58.200 0.049 0.000 1.067 161 S CB 1.083 64.203 63.200 -0.133 0.000 1.002 161 S HN 0.976 nan 8.310 nan 0.000 0.574 162 T N 3.005 117.682 114.554 0.204 0.000 2.918 162 T HA 0.316 4.667 4.350 0.000 0.000 0.283 162 T C -0.215 174.543 174.700 0.097 0.000 1.001 162 T CA -0.648 61.532 62.100 0.133 0.000 1.041 162 T CB 0.292 69.202 68.868 0.069 0.000 1.028 162 T HN 0.148 nan 8.240 nan 0.000 0.511 163 N N 2.340 121.030 118.700 -0.016 0.000 2.497 163 N HA 0.112 4.852 4.740 0.000 0.000 0.268 163 N C 0.918 176.356 175.510 -0.120 0.000 1.171 163 N CA 0.033 52.985 53.050 -0.164 0.000 0.948 163 N CB 1.269 39.642 38.487 -0.190 0.000 1.069 163 N HN 0.763 nan 8.380 nan 0.000 0.460 164 T N -2.280 112.178 114.554 -0.160 0.000 3.134 164 T HA 0.195 4.545 4.350 0.000 0.000 0.260 164 T C 0.721 175.342 174.700 -0.132 0.000 1.027 164 T CA -0.544 61.496 62.100 -0.100 0.000 0.913 164 T CB -0.634 68.201 68.868 -0.055 0.000 1.046 164 T HN 0.527 nan 8.240 nan 0.000 0.553 165 I N 0.797 121.246 120.570 -0.202 0.000 2.441 165 I HA 0.707 4.877 4.170 0.000 0.000 0.287 165 I C 0.752 176.699 176.117 -0.284 0.000 1.049 165 I CA -0.498 60.664 61.300 -0.230 0.000 1.381 165 I CB 0.577 38.417 38.000 -0.267 0.000 1.409 165 I HN 0.120 nan 8.210 nan 0.000 0.523 166 G N 5.451 114.116 108.800 -0.225 0.000 2.489 166 G HA2 0.276 4.236 3.960 0.000 0.000 0.271 166 G HA3 0.276 4.236 3.960 0.000 0.000 0.271 166 G C -1.294 173.306 174.900 -0.500 0.000 1.427 166 G CA -0.429 44.544 45.100 -0.212 0.000 1.057 166 G HN 0.656 nan 8.290 nan 0.000 0.532 167 Y N -0.564 119.651 120.300 -0.141 0.000 2.409 167 Y HA 0.377 4.927 4.550 0.000 0.000 0.343 167 Y C -1.383 174.473 175.900 -0.074 0.000 0.973 167 Y CA -1.831 56.133 58.100 -0.228 0.000 1.064 167 Y CB 2.948 41.252 38.460 -0.260 0.000 1.207 167 Y HN 0.298 nan 8.280 nan 0.000 0.452 168 P HA 0.001 nan 4.420 nan 0.000 0.249 168 P C 0.913 178.145 177.300 -0.112 0.000 1.229 168 P CA 0.857 63.979 63.100 0.036 0.000 0.788 168 P CB 0.229 32.060 31.700 0.219 0.000 1.072 169 A N 1.271 123.999 122.820 -0.153 0.000 2.042 169 A HA -0.219 4.101 4.320 0.000 0.000 0.222 169 A C 2.337 179.765 177.584 -0.261 0.000 1.167 169 A CA 1.635 53.572 52.037 -0.166 0.000 0.649 169 A CB -1.178 17.732 19.000 -0.151 0.000 0.809 169 A HN 0.146 nan 8.150 nan 0.000 0.457 170 K N -1.506 118.581 120.400 -0.522 0.000 2.148 170 K HA -0.098 4.222 4.320 0.000 0.000 0.204 170 K C -0.469 175.970 176.600 -0.267 0.000 1.050 170 K CA 0.352 56.285 56.287 -0.590 0.000 0.942 170 K CB -0.167 31.606 32.500 -1.211 0.000 0.724 170 K HN 0.493 nan 8.250 nan 0.000 0.446 171 Y N 2.531 122.792 120.300 -0.065 0.000 2.754 171 Y HA -0.060 4.490 4.550 0.000 0.000 0.349 171 Y C 0.657 176.530 175.900 -0.045 0.000 1.179 171 Y CA -0.658 57.441 58.100 -0.002 0.000 1.538 171 Y CB -0.276 38.207 38.460 0.038 0.000 1.200 171 Y HN 0.230 nan 8.280 nan 0.000 0.522 172 D N -1.361 119.118 120.400 0.132 0.000 2.420 172 D HA -0.159 4.481 4.640 0.000 0.000 0.233 172 D C 1.280 177.592 176.300 0.020 0.000 1.017 172 D CA 1.043 55.070 54.000 0.046 0.000 0.951 172 D CB -0.203 40.622 40.800 0.041 0.000 0.877 172 D HN 0.359 nan 8.370 nan 0.000 0.528 173 S N -1.139 114.572 115.700 0.020 0.000 2.524 173 S HA 0.129 4.599 4.470 0.000 0.000 0.216 173 S C 0.646 175.035 174.600 -0.352 0.000 0.987 173 S CA -0.510 57.630 58.200 -0.100 0.000 0.909 173 S CB 0.086 63.312 63.200 0.043 0.000 0.781 173 S HN 0.096 nan 8.310 nan 0.000 0.521 174 V N 2.620 122.452 119.914 -0.136 0.000 2.427 174 V HA 0.448 4.568 4.120 0.000 0.000 0.286 174 V C -0.210 175.815 176.094 -0.116 0.000 1.034 174 V CA -0.927 61.298 62.300 -0.126 0.000 0.893 174 V CB 1.369 33.189 31.823 -0.006 0.000 0.982 174 V HN 0.378 nan 8.190 nan 0.000 0.452 175 I N 4.118 124.615 120.570 -0.121 0.000 2.379 175 I HA 0.419 4.589 4.170 0.000 0.000 0.290 175 I C 0.777 176.860 176.117 -0.056 0.000 1.063 175 I CA 0.108 61.361 61.300 -0.079 0.000 1.351 175 I CB 1.054 39.019 38.000 -0.058 0.000 1.410 175 I HN 0.700 nan 8.210 nan 0.000 0.505 176 A N 7.328 130.110 122.820 -0.063 0.000 2.302 176 A HA 0.565 4.885 4.320 0.000 0.000 0.295 176 A C -0.255 177.304 177.584 -0.043 0.000 1.235 176 A CA -0.375 51.621 52.037 -0.069 0.000 0.876 176 A CB 0.239 19.172 19.000 -0.110 0.000 1.133 176 A HN 0.495 nan 8.150 nan 0.000 0.533 177 V N 3.223 123.126 119.914 -0.017 0.000 2.398 177 V HA 0.619 4.739 4.120 0.000 0.000 0.286 177 V C 0.991 177.091 176.094 0.011 0.000 1.026 177 V CA -0.073 62.230 62.300 0.006 0.000 0.868 177 V CB 1.339 33.185 31.823 0.038 0.000 0.982 177 V HN 1.041 nan 8.190 nan 0.000 0.443 178 G N 2.884 111.682 108.800 -0.003 0.000 2.462 178 G HA2 0.706 4.666 3.960 0.000 0.000 0.319 178 G HA3 0.706 4.666 3.960 0.000 0.000 0.319 178 G C -0.518 174.385 174.900 0.006 0.000 1.171 178 G CA -0.340 44.749 45.100 -0.018 0.000 0.920 178 G HN 1.064 nan 8.290 nan 0.000 0.499 179 A N -0.349 122.460 122.820 -0.018 0.000 2.317 179 A HA 0.762 5.082 4.320 0.000 0.000 0.327 179 A C 0.143 177.679 177.584 -0.080 0.000 1.178 179 A CA -0.326 51.705 52.037 -0.010 0.000 0.817 179 A CB 1.342 20.391 19.000 0.082 0.000 1.189 179 A HN 1.907 nan 8.150 nan 0.000 0.489 180 V N 0.268 120.174 119.914 -0.015 0.000 3.182 180 V HA 0.919 5.039 4.120 0.000 0.000 0.311 180 V C -0.457 175.670 176.094 0.055 0.000 1.221 180 V CA -0.278 62.024 62.300 0.003 0.000 1.060 180 V CB 1.843 33.693 31.823 0.046 0.000 1.164 180 V HN 0.987 nan 8.190 nan 0.000 0.466 181 D N -0.322 120.112 120.400 0.056 0.000 2.668 181 D HA 0.408 5.048 4.640 0.000 0.000 0.249 181 D C 1.186 177.528 176.300 0.070 0.000 1.150 181 D CA 0.321 54.365 54.000 0.073 0.000 1.090 181 D CB 0.683 41.473 40.800 -0.018 0.000 1.244 181 D HN 0.736 nan 8.370 nan 0.000 0.636 182 S N -1.464 114.110 115.700 -0.210 0.000 2.453 182 S HA -0.097 4.373 4.470 0.000 0.000 0.231 182 S C 0.605 175.153 174.600 -0.086 0.000 1.005 182 S CA 0.389 58.436 58.200 -0.254 0.000 0.949 182 S CB -0.916 61.823 63.200 -0.769 0.000 0.774 182 S HN 0.552 nan 8.310 nan 0.000 0.510 183 N N 1.319 119.971 118.700 -0.080 0.000 2.295 183 N HA 0.212 4.952 4.740 0.000 0.000 0.221 183 N C -0.534 174.967 175.510 -0.015 0.000 1.129 183 N CA 0.281 53.305 53.050 -0.043 0.000 0.836 183 N CB 0.327 38.784 38.487 -0.050 0.000 1.040 183 N HN 0.205 nan 8.380 nan 0.000 0.494 184 S N 0.371 116.075 115.700 0.006 0.000 3.473 184 S HA -0.191 4.279 4.470 0.000 0.000 0.339 184 S C -0.260 174.364 174.600 0.039 0.000 1.148 184 S CA 0.623 58.838 58.200 0.025 0.000 0.969 184 S CB -1.661 61.545 63.200 0.011 0.000 0.936 184 S HN 0.627 nan 8.310 nan 0.000 0.530 185 N N 1.336 120.053 118.700 0.029 0.000 2.518 185 N HA 0.284 5.024 4.740 0.000 0.000 0.283 185 N C 0.079 175.615 175.510 0.043 0.000 1.119 185 N CA -0.712 52.368 53.050 0.050 0.000 0.983 185 N CB 0.509 39.000 38.487 0.007 0.000 1.139 185 N HN 0.303 nan 8.380 nan 0.000 0.465 186 R N 2.138 122.686 120.500 0.081 0.000 2.370 186 R HA 0.240 4.580 4.340 0.000 0.000 0.309 186 R C -0.411 175.771 176.300 -0.198 0.000 1.059 186 R CA -0.502 55.544 56.100 -0.090 0.000 0.981 186 R CB 0.230 30.326 30.300 -0.341 0.000 0.972 186 R HN 0.638 nan 8.270 nan 0.000 0.437 187 A N 3.918 126.554 122.820 -0.306 0.000 2.531 187 A HA 0.006 4.326 4.320 0.000 0.000 0.236 187 A C 1.306 178.542 177.584 -0.581 0.000 1.062 187 A CA 0.183 51.888 52.037 -0.554 0.000 0.760 187 A CB 0.534 18.978 19.000 -0.927 0.000 0.995 187 A HN 1.001 nan 8.150 nan 0.000 0.501 188 S N 0.505 115.950 115.700 -0.425 0.000 2.374 188 S HA -0.193 4.277 4.470 0.000 0.000 0.227 188 S C 1.368 175.910 174.600 -0.096 0.000 1.037 188 S CA 2.365 60.456 58.200 -0.182 0.000 1.024 188 S CB -0.550 62.640 63.200 -0.016 0.000 0.861 188 S HN 0.957 nan 8.310 nan 0.000 0.456 189 F N 2.130 122.085 119.950 0.009 0.000 2.743 189 F HA 0.387 4.914 4.527 0.000 0.000 0.297 189 F C 0.885 176.684 175.800 -0.001 0.000 1.131 189 F CA -0.564 57.441 58.000 0.008 0.000 1.426 189 F CB -1.255 37.753 39.000 0.013 0.000 1.116 189 F HN -0.036 nan 8.300 nan 0.000 0.583 190 S N 0.686 116.236 115.700 -0.250 0.000 2.549 190 S HA 0.177 4.647 4.470 0.000 0.000 0.286 190 S C 0.311 174.885 174.600 -0.044 0.000 1.314 190 S CA -0.623 57.514 58.200 -0.104 0.000 1.062 190 S CB 0.708 63.741 63.200 -0.279 0.000 0.865 190 S HN 0.255 nan 8.310 nan 0.000 0.498 191 S N 1.552 117.240 115.700 -0.021 0.000 2.549 191 S HA 0.410 4.880 4.470 0.000 0.000 0.279 191 S C 0.237 174.730 174.600 -0.179 0.000 1.321 191 S CA -0.564 57.590 58.200 -0.076 0.000 1.054 191 S CB 0.344 63.506 63.200 -0.064 0.000 0.899 191 S HN 0.983 nan 8.310 nan 0.000 0.497 192 V N 1.523 121.287 119.914 -0.250 0.000 2.667 192 V HA 1.089 5.209 4.120 0.000 0.000 0.308 192 V C 0.243 175.908 176.094 -0.714 0.000 1.048 192 V CA -0.082 61.902 62.300 -0.527 0.000 0.928 192 V CB 1.060 32.581 31.823 -0.504 0.000 1.004 192 V HN 1.012 nan 8.190 nan 0.000 0.444 193 G N 1.637 109.786 108.800 -1.085 0.000 2.325 193 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 193 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 193 G C 0.197 174.642 174.900 -0.758 0.000 1.448 193 G CA -0.061 44.471 45.100 -0.948 0.000 0.838 193 G HN 1.499 nan 8.290 nan 0.000 0.579 194 A N -0.677 121.871 122.820 -0.453 0.000 2.015 194 A HA 0.146 4.466 4.320 0.000 0.000 0.219 194 A C 1.823 179.308 177.584 -0.165 0.000 1.163 194 A CA 2.346 54.261 52.037 -0.203 0.000 0.646 194 A CB -0.249 18.702 19.000 -0.082 0.000 0.806 194 A HN 0.591 nan 8.150 nan 0.000 0.448 195 E N -0.883 119.195 120.200 -0.203 0.000 2.435 195 E HA 0.089 4.439 4.350 0.000 0.000 0.195 195 E C 0.323 176.835 176.600 -0.147 0.000 1.029 195 E CA -0.310 55.997 56.400 -0.156 0.000 0.865 195 E CB -0.190 29.401 29.700 -0.181 0.000 0.833 195 E HN 0.439 nan 8.360 nan 0.000 0.510 196 L N 1.345 122.456 121.223 -0.187 0.000 2.615 196 L HA -0.108 4.232 4.340 0.000 0.000 0.284 196 L C 1.160 177.982 176.870 -0.080 0.000 1.237 196 L CA 0.995 55.747 54.840 -0.146 0.000 0.905 196 L CB 0.586 42.529 42.059 -0.193 0.000 1.149 196 L HN 0.058 nan 8.230 nan 0.000 0.499 197 E N 3.145 123.313 120.200 -0.053 0.000 2.110 197 E HA 0.150 4.500 4.350 0.000 0.000 0.193 197 E C -0.207 176.395 176.600 0.004 0.000 0.950 197 E CA 1.153 57.541 56.400 -0.021 0.000 0.840 197 E CB 0.705 30.392 29.700 -0.022 0.000 0.809 197 E HN 0.567 nan 8.360 nan 0.000 0.465 198 V N -2.368 117.548 119.914 0.003 0.000 3.230 198 V HA 0.482 4.602 4.120 0.000 0.000 0.302 198 V C -1.121 174.986 176.094 0.021 0.000 1.421 198 V CA -1.106 61.208 62.300 0.024 0.000 1.065 198 V CB 2.096 33.938 31.823 0.030 0.000 1.097 198 V HN -0.102 nan 8.190 nan 0.000 0.460 199 M N 1.442 121.063 119.600 0.034 0.000 2.644 199 M HA 0.972 5.452 4.480 0.000 0.000 0.316 199 M C -0.100 176.210 176.300 0.017 0.000 1.200 199 M CA -0.176 55.141 55.300 0.029 0.000 0.944 199 M CB 1.623 34.255 32.600 0.054 0.000 1.691 199 M HN 1.438 nan 8.290 nan 0.000 0.471 200 A N 1.691 124.512 122.820 0.001 0.000 2.610 200 A HA 0.862 5.183 4.320 0.000 0.000 0.291 200 A C -2.898 174.621 177.584 -0.109 0.000 1.086 200 A CA -1.353 50.645 52.037 -0.064 0.000 0.677 200 A CB 1.342 20.342 19.000 0.000 0.000 1.278 200 A HN 0.499 nan 8.150 nan 0.000 0.414 201 P HA 0.330 nan 4.420 nan 0.000 0.267 201 P C 0.643 177.934 177.300 -0.015 0.000 1.209 201 P CA 0.798 63.748 63.100 -0.252 0.000 0.763 201 P CB 0.912 32.255 31.700 -0.595 0.000 0.816 202 G N 1.840 110.745 108.800 0.176 0.000 3.430 202 G HA2 0.405 4.365 3.960 0.000 0.000 0.222 202 G HA3 0.405 4.365 3.960 0.000 0.000 0.222 202 G C 0.006 175.142 174.900 0.393 0.000 1.102 202 G CA 0.182 45.465 45.100 0.304 0.000 0.927 202 G HN 0.675 nan 8.290 nan 0.000 0.597 203 A N 0.268 123.301 122.820 0.355 0.000 2.305 203 A HA 0.666 4.986 4.320 0.000 0.000 0.322 203 A C 1.133 178.937 177.584 0.367 0.000 1.187 203 A CA 0.178 52.424 52.037 0.348 0.000 0.825 203 A CB 0.453 19.599 19.000 0.243 0.000 1.164 203 A HN 1.649 nan 8.150 nan 0.000 0.498 204 G N 0.668 109.640 108.800 0.287 0.000 2.247 204 G HA2 0.104 4.064 3.960 0.000 0.000 0.265 204 G HA3 0.104 4.064 3.960 0.000 0.000 0.265 204 G C 0.056 175.199 174.900 0.405 0.000 0.861 204 G CA 0.684 45.948 45.100 0.274 0.000 1.289 204 G HN 2.139 nan 8.290 nan 0.000 0.403 205 V N 2.994 123.117 119.914 0.347 0.000 2.378 205 V HA 0.713 4.833 4.120 0.000 0.000 0.288 205 V C -0.235 176.109 176.094 0.416 0.000 1.016 205 V CA -1.608 60.898 62.300 0.342 0.000 0.840 205 V CB 1.299 33.299 31.823 0.296 0.000 0.994 205 V HN 0.524 nan 8.190 nan 0.000 0.431 206 Y N 5.707 126.134 120.300 0.212 0.000 2.327 206 Y HA 0.683 5.233 4.550 0.000 0.000 0.336 206 Y C 0.442 176.359 175.900 0.029 0.000 1.035 206 Y CA 0.963 59.174 58.100 0.185 0.000 1.165 206 Y CB 1.426 39.961 38.460 0.124 0.000 1.181 206 Y HN 0.909 nan 8.280 nan 0.000 0.494 207 S N 2.135 117.643 115.700 -0.320 0.000 2.703 207 S HA 0.289 4.759 4.470 0.000 0.000 0.273 207 S C -1.110 173.252 174.600 -0.396 0.000 1.178 207 S CA -0.443 57.434 58.200 -0.539 0.000 0.838 207 S CB 0.650 63.243 63.200 -1.013 0.000 1.178 207 S HN 0.826 nan 8.310 nan 0.000 0.494 208 T N 1.052 115.423 114.554 -0.305 0.000 2.908 208 T HA 0.366 4.716 4.350 0.000 0.000 0.301 208 T C -0.927 173.697 174.700 -0.127 0.000 1.019 208 T CA 0.425 62.332 62.100 -0.322 0.000 1.152 208 T CB -0.088 68.426 68.868 -0.590 0.000 0.966 208 T HN 0.432 nan 8.240 nan 0.000 0.540 209 Y N 4.647 124.827 120.300 -0.199 0.000 2.391 209 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 209 Y C -2.321 173.573 175.900 -0.010 0.000 0.965 209 Y CA -2.764 55.313 58.100 -0.039 0.000 1.067 209 Y CB 2.218 40.690 38.460 0.019 0.000 1.199 209 Y HN 0.569 nan 8.280 nan 0.000 0.450 210 P HA -0.052 nan 4.420 nan 0.000 0.259 210 P C -0.542 176.722 177.300 -0.059 0.000 1.163 210 P CA 1.169 64.179 63.100 -0.150 0.000 0.760 210 P CB 0.235 31.751 31.700 -0.306 0.000 0.762 211 T N 1.931 116.446 114.554 -0.064 0.000 4.214 211 T HA -0.125 4.225 4.350 0.000 0.000 0.355 211 T C 0.079 174.650 174.700 -0.216 0.000 0.756 211 T CA -0.093 61.933 62.100 -0.124 0.000 2.003 211 T CB -2.730 66.090 68.868 -0.080 0.000 1.846 211 T HN 0.764 nan 8.240 nan 0.000 0.919 212 N N -0.794 117.616 118.700 -0.483 0.000 2.637 212 N HA -0.155 4.585 4.740 0.000 0.000 0.287 212 N C -0.156 175.089 175.510 -0.442 0.000 1.130 212 N CA 1.707 54.257 53.050 -0.834 0.000 0.764 212 N CB -1.054 37.063 38.487 -0.615 0.000 0.935 212 N HN 0.866 nan 8.380 nan 0.000 0.558 213 T N -0.216 114.081 114.554 -0.428 0.000 2.718 213 T HA 0.634 4.984 4.350 0.000 0.000 0.306 213 T C -1.911 172.479 174.700 -0.517 0.000 1.485 213 T CA -0.650 61.252 62.100 -0.330 0.000 0.997 213 T CB 0.854 69.707 68.868 -0.026 0.000 1.504 213 T HN 0.237 nan 8.240 nan 0.000 0.497 214 Y N -0.165 120.161 120.300 0.043 0.000 2.524 214 Y HA 0.839 5.390 4.550 0.000 0.000 0.347 214 Y C 0.174 175.902 175.900 -0.287 0.000 1.005 214 Y CA -0.882 57.081 58.100 -0.229 0.000 1.025 214 Y CB 2.128 40.306 38.460 -0.470 0.000 1.275 214 Y HN 0.906 nan 8.280 nan 0.000 0.460 215 A N 0.130 122.845 122.820 -0.176 0.000 2.583 215 A HA 0.890 5.210 4.320 0.000 0.000 0.289 215 A C -1.337 176.316 177.584 0.114 0.000 1.151 215 A CA -0.928 51.066 52.037 -0.070 0.000 0.695 215 A CB 1.378 20.172 19.000 -0.344 0.000 1.290 215 A HN 0.563 nan 8.150 nan 0.000 0.419 216 T N 1.150 115.771 114.554 0.111 0.000 2.791 216 T HA 0.585 4.935 4.350 0.000 0.000 0.288 216 T C -0.895 173.788 174.700 -0.029 0.000 0.999 216 T CA -0.016 62.186 62.100 0.170 0.000 0.952 216 T CB 0.394 69.408 68.868 0.243 0.000 0.938 216 T HN 0.410 nan 8.240 nan 0.000 0.444 217 L N 3.540 124.706 121.223 -0.094 0.000 2.286 217 L HA 0.670 5.010 4.340 0.000 0.000 0.265 217 L C -0.132 176.729 176.870 -0.014 0.000 1.012 217 L CA -0.675 54.059 54.840 -0.176 0.000 0.818 217 L CB 1.799 43.576 42.059 -0.469 0.000 1.337 217 L HN 0.483 nan 8.230 nan 0.000 0.438 218 N N 0.080 118.754 118.700 -0.044 0.000 2.262 218 N HA 0.851 5.591 4.740 0.000 0.000 0.295 218 N C -0.720 174.699 175.510 -0.152 0.000 1.161 218 N CA -0.135 52.920 53.050 0.009 0.000 0.767 218 N CB 2.335 40.809 38.487 -0.022 0.000 1.499 218 N HN 0.774 nan 8.380 nan 0.000 0.476 219 G N -0.885 107.910 108.800 -0.009 0.000 2.339 219 G HA2 -0.113 3.847 3.960 0.000 0.000 0.381 219 G HA3 -0.113 3.847 3.960 0.000 0.000 0.381 219 G C 0.227 175.311 174.900 0.307 0.000 1.400 219 G CA -0.279 44.766 45.100 -0.092 0.000 1.002 219 G HN 0.383 nan 8.290 nan 0.000 0.633 220 T N -0.227 114.526 114.554 0.333 0.000 2.915 220 T HA -0.038 4.312 4.350 0.000 0.000 0.269 220 T C 2.579 177.384 174.700 0.175 0.000 1.071 220 T CA 2.561 64.814 62.100 0.255 0.000 1.132 220 T CB -0.259 68.742 68.868 0.221 0.000 0.878 220 T HN 0.656 nan 8.240 nan 0.000 0.479 221 S N 0.033 115.827 115.700 0.157 0.000 2.419 221 S HA -0.041 4.429 4.470 0.000 0.000 0.233 221 S C 1.748 176.403 174.600 0.092 0.000 1.016 221 S CA 1.082 59.371 58.200 0.148 0.000 0.974 221 S CB -0.198 63.169 63.200 0.279 0.000 0.786 221 S HN 0.390 nan 8.310 nan 0.000 0.492 222 M N 0.116 119.795 119.600 0.133 0.000 2.486 222 M HA 0.339 4.819 4.480 0.000 0.000 0.264 222 M C 2.011 178.473 176.300 0.270 0.000 1.125 222 M CA 0.734 56.133 55.300 0.165 0.000 1.144 222 M CB -0.462 32.273 32.600 0.225 0.000 1.353 222 M HN 0.269 nan 8.290 nan 0.000 0.466 223 A N -0.848 122.128 122.820 0.261 0.000 1.855 223 A HA -0.146 4.174 4.320 0.000 0.000 0.215 223 A C 2.322 180.047 177.584 0.235 0.000 1.191 223 A CA 2.046 54.238 52.037 0.258 0.000 0.613 223 A CB -1.230 17.868 19.000 0.163 0.000 0.829 223 A HN 0.424 nan 8.150 nan 0.000 0.442 224 S N 0.049 115.839 115.700 0.151 0.000 2.380 224 S HA -0.126 4.344 4.470 0.000 0.000 0.229 224 S C 0.206 174.857 174.600 0.083 0.000 1.043 224 S CA 1.901 60.162 58.200 0.101 0.000 1.038 224 S CB -0.798 62.451 63.200 0.081 0.000 0.872 224 S HN 0.541 nan 8.310 nan 0.000 0.456 225 P HA -0.044 nan 4.420 nan 0.000 0.220 225 P C 0.595 177.883 177.300 -0.020 0.000 1.152 225 P CA 1.351 64.443 63.100 -0.014 0.000 0.812 225 P CB -0.282 31.363 31.700 -0.091 0.000 0.792 226 H N 0.069 119.146 119.070 0.013 0.000 2.321 226 H HA -0.084 4.472 4.556 0.000 0.000 0.300 226 H C 2.094 177.433 175.328 0.018 0.000 1.087 226 H CA 1.677 57.729 56.048 0.007 0.000 1.319 226 H CB -1.123 28.639 29.762 0.001 0.000 1.379 226 H HN -0.115 nan 8.280 nan 0.000 0.501 227 V N 0.698 120.705 119.914 0.155 0.000 2.343 227 V HA -0.258 3.862 4.120 0.000 0.000 0.247 227 V C 2.598 178.733 176.094 0.070 0.000 1.051 227 V CA 1.626 63.982 62.300 0.093 0.000 1.036 227 V CB -1.107 30.759 31.823 0.072 0.000 0.654 227 V HN 0.576 nan 8.190 nan 0.000 0.451 228 A N 0.673 123.528 122.820 0.059 0.000 1.972 228 A HA -0.055 4.266 4.320 0.000 0.000 0.219 228 A C 2.365 179.979 177.584 0.049 0.000 1.169 228 A CA 1.952 54.019 52.037 0.050 0.000 0.635 228 A CB -1.026 18.000 19.000 0.043 0.000 0.810 228 A HN 0.537 nan 8.150 nan 0.000 0.446 229 G N -0.809 108.016 108.800 0.042 0.000 2.395 229 G HA2 0.135 4.095 3.960 0.000 0.000 0.214 229 G HA3 0.135 4.095 3.960 0.000 0.000 0.214 229 G C 1.747 176.681 174.900 0.056 0.000 1.177 229 G CA 1.061 46.186 45.100 0.041 0.000 0.794 229 G HN 0.764 nan 8.290 nan 0.000 0.532 230 A N 1.242 124.101 122.820 0.064 0.000 1.997 230 A HA 0.095 4.415 4.320 0.000 0.000 0.221 230 A C 2.712 180.332 177.584 0.061 0.000 1.172 230 A CA 2.492 54.568 52.037 0.066 0.000 0.645 230 A CB -0.656 18.386 19.000 0.070 0.000 0.813 230 A HN 0.816 nan 8.150 nan 0.000 0.454 231 A N -0.752 122.103 122.820 0.060 0.000 2.016 231 A HA 0.334 4.654 4.320 0.000 0.000 0.217 231 A C 2.413 180.033 177.584 0.061 0.000 1.162 231 A CA 1.571 53.644 52.037 0.059 0.000 0.662 231 A CB -0.738 18.298 19.000 0.061 0.000 0.812 231 A HN 0.998 nan 8.150 nan 0.000 0.450 232 A N -0.348 122.510 122.820 0.064 0.000 1.898 232 A HA 0.053 4.373 4.320 0.000 0.000 0.216 232 A C 1.961 179.587 177.584 0.071 0.000 1.181 232 A CA 1.444 53.522 52.037 0.068 0.000 0.620 232 A CB -0.480 18.562 19.000 0.069 0.000 0.819 232 A HN 0.358 nan 8.150 nan 0.000 0.442 233 L N -0.080 121.187 121.223 0.072 0.000 1.971 233 L HA -0.171 4.169 4.340 0.000 0.000 0.215 233 L C 2.452 179.349 176.870 0.044 0.000 1.072 233 L CA 1.670 56.561 54.840 0.085 0.000 0.758 233 L CB -1.064 41.044 42.059 0.083 0.000 0.889 233 L HN 0.410 nan 8.230 nan 0.000 0.433 234 I N -1.405 119.185 120.570 0.034 0.000 2.163 234 I HA -0.323 3.847 4.170 0.000 0.000 0.243 234 I C 2.239 178.370 176.117 0.023 0.000 1.085 234 I CA 0.802 62.117 61.300 0.026 0.000 1.347 234 I CB -0.113 37.919 38.000 0.054 0.000 1.044 234 I HN 0.210 nan 8.210 nan 0.000 0.408 235 L N 0.448 121.696 121.223 0.041 0.000 2.275 235 L HA -0.161 4.179 4.340 0.000 0.000 0.215 235 L C 2.644 179.534 176.870 0.033 0.000 1.119 235 L CA 1.961 56.828 54.840 0.046 0.000 0.790 235 L CB -0.776 41.317 42.059 0.057 0.000 0.919 235 L HN 0.331 nan 8.230 nan 0.000 0.443 236 S N -2.406 113.313 115.700 0.033 0.000 2.501 236 S HA -0.093 4.377 4.470 0.000 0.000 0.220 236 S C 2.014 176.619 174.600 0.007 0.000 0.997 236 S CA 0.452 58.702 58.200 0.083 0.000 0.919 236 S CB -0.013 63.284 63.200 0.162 0.000 0.778 236 S HN 0.406 nan 8.310 nan 0.000 0.523 237 K N 0.348 120.543 120.400 -0.342 0.000 2.168 237 K HA 0.131 4.451 4.320 0.000 0.000 0.201 237 K C -0.241 175.886 176.600 -0.790 0.000 1.049 237 K CA 0.642 56.316 56.287 -1.022 0.000 0.974 237 K CB 0.140 31.832 32.500 -1.347 0.000 0.792 237 K HN 0.509 nan 8.250 nan 0.000 0.463 238 H N 0.205 119.161 119.070 -0.190 0.000 2.541 238 H HA 0.166 4.722 4.556 0.000 0.000 0.246 238 H C -2.204 173.095 175.328 -0.049 0.000 1.341 238 H CA -1.788 54.200 56.048 -0.100 0.000 1.469 238 H CB 1.497 31.203 29.762 -0.093 0.000 1.472 238 H HN 0.144 nan 8.280 nan 0.000 0.503 239 P HA -0.045 nan 4.420 nan 0.000 0.253 239 P C 0.038 177.364 177.300 0.043 0.000 1.260 239 P CA 0.463 63.588 63.100 0.042 0.000 0.800 239 P CB 0.416 32.136 31.700 0.033 0.000 1.162 240 N N -0.603 118.130 118.700 0.054 0.000 2.414 240 N HA 0.022 4.762 4.740 0.000 0.000 0.177 240 N C 1.020 176.546 175.510 0.026 0.000 1.062 240 N CA -0.018 53.054 53.050 0.037 0.000 0.890 240 N CB -1.027 37.485 38.487 0.042 0.000 1.070 240 N HN 0.033 nan 8.380 nan 0.000 0.454 241 L N 1.409 122.654 121.223 0.036 0.000 2.489 241 L HA 0.036 4.376 4.340 0.000 0.000 0.285 241 L C 0.738 177.613 176.870 0.008 0.000 1.259 241 L CA -0.028 54.820 54.840 0.013 0.000 0.828 241 L CB 0.023 42.092 42.059 0.017 0.000 1.094 241 L HN 0.366 nan 8.230 nan 0.000 0.524 242 S N 0.122 115.819 115.700 -0.005 0.000 2.718 242 S HA 0.600 5.070 4.470 0.000 0.000 0.300 242 S C 0.675 175.280 174.600 0.009 0.000 1.117 242 S CA -0.341 57.850 58.200 -0.015 0.000 1.002 242 S CB 1.738 64.912 63.200 -0.044 0.000 1.092 242 S HN 0.683 nan 8.310 nan 0.000 0.542 243 A N 2.175 124.998 122.820 0.005 0.000 1.836 243 A HA -0.100 4.220 4.320 0.000 0.000 0.215 243 A C 2.342 180.002 177.584 0.127 0.000 1.214 243 A CA 2.607 54.709 52.037 0.110 0.000 0.636 243 A CB -2.045 17.055 19.000 0.167 0.000 0.847 243 A HN 1.375 nan 8.150 nan 0.000 0.451 244 S N -0.148 115.591 115.700 0.066 0.000 2.421 244 S HA -0.376 4.094 4.470 0.000 0.000 0.239 244 S C 1.945 176.579 174.600 0.057 0.000 1.054 244 S CA 1.900 60.156 58.200 0.094 0.000 1.035 244 S CB -0.655 62.535 63.200 -0.017 0.000 0.840 244 S HN 0.649 nan 8.310 nan 0.000 0.475 245 Q N 0.337 120.150 119.800 0.021 0.000 2.050 245 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 245 Q C 2.398 178.404 176.000 0.010 0.000 0.980 245 Q CA 1.748 57.551 55.803 0.000 0.000 0.840 245 Q CB -0.329 28.399 28.738 -0.017 0.000 0.898 245 Q HN 0.563 nan 8.270 nan 0.000 0.424 246 V N 0.397 120.332 119.914 0.035 0.000 2.358 246 V HA -0.250 3.870 4.120 0.000 0.000 0.246 246 V C 2.290 178.417 176.094 0.055 0.000 1.047 246 V CA 1.937 64.264 62.300 0.045 0.000 1.035 246 V CB -0.602 31.259 31.823 0.062 0.000 0.658 246 V HN 0.305 nan 8.190 nan 0.000 0.452 247 R N 0.774 121.324 120.500 0.083 0.000 2.073 247 R HA -0.233 4.107 4.340 0.000 0.000 0.234 247 R C 2.283 178.616 176.300 0.054 0.000 1.134 247 R CA 2.288 58.435 56.100 0.079 0.000 0.952 247 R CB -0.570 29.805 30.300 0.126 0.000 0.850 247 R HN 0.710 nan 8.270 nan 0.000 0.433 248 N N -0.568 118.162 118.700 0.050 0.000 2.094 248 N HA -0.240 4.500 4.740 0.000 0.000 0.191 248 N C 1.784 177.307 175.510 0.022 0.000 1.023 248 N CA 1.288 54.358 53.050 0.033 0.000 0.857 248 N CB 0.047 38.547 38.487 0.022 0.000 1.013 248 N HN 0.049 nan 8.380 nan 0.000 0.426 249 R N -0.033 120.476 120.500 0.015 0.000 2.115 249 R HA 0.064 4.404 4.340 0.000 0.000 0.226 249 R C 1.784 178.096 176.300 0.020 0.000 1.100 249 R CA 0.512 56.616 56.100 0.007 0.000 0.980 249 R CB -0.795 29.501 30.300 -0.007 0.000 0.875 249 R HN 0.285 nan 8.270 nan 0.000 0.445 250 L N 0.137 121.378 121.223 0.029 0.000 2.068 250 L HA -0.004 4.336 4.340 0.000 0.000 0.204 250 L C 2.140 179.031 176.870 0.034 0.000 1.076 250 L CA 1.804 56.665 54.840 0.034 0.000 0.753 250 L CB -1.355 40.727 42.059 0.038 0.000 0.910 250 L HN 0.264 nan 8.230 nan 0.000 0.439 251 S N -0.410 115.311 115.700 0.034 0.000 2.500 251 S HA -0.147 4.324 4.470 0.000 0.000 0.210 251 S C 1.174 175.798 174.600 0.039 0.000 1.101 251 S CA 1.262 59.484 58.200 0.036 0.000 1.272 251 S CB -0.908 62.314 63.200 0.036 0.000 1.071 251 S HN 0.392 nan 8.310 nan 0.000 0.397 252 S N 1.729 117.449 115.700 0.034 0.000 4.051 252 S HA 0.402 4.872 4.470 0.000 0.000 0.215 252 S C 0.580 175.195 174.600 0.024 0.000 1.289 252 S CA 0.361 58.579 58.200 0.030 0.000 0.907 252 S CB -0.549 62.664 63.200 0.021 0.000 1.603 252 S HN 0.977 nan 8.310 nan 0.000 0.453 253 T N -2.198 112.374 114.554 0.030 0.000 5.064 253 T HA 0.140 4.490 4.350 0.000 0.000 0.311 253 T C 0.247 174.968 174.700 0.035 0.000 0.969 253 T CA 0.240 62.356 62.100 0.027 0.000 0.490 253 T CB -1.151 67.728 68.868 0.017 0.000 0.752 253 T HN 0.536 nan 8.240 nan 0.000 0.497 254 A N 1.307 124.155 122.820 0.045 0.000 2.251 254 A HA 0.724 5.044 4.320 0.000 0.000 0.278 254 A C 0.380 178.001 177.584 0.061 0.000 1.206 254 A CA -0.049 52.018 52.037 0.050 0.000 0.822 254 A CB 0.181 19.214 19.000 0.055 0.000 1.187 254 A HN 0.511 nan 8.150 nan 0.000 0.504 255 T N 0.504 115.091 114.554 0.055 0.000 2.749 255 T HA 0.332 4.682 4.350 0.000 0.000 0.287 255 T C -0.490 174.249 174.700 0.065 0.000 0.970 255 T CA 0.179 62.316 62.100 0.061 0.000 0.980 255 T CB 0.194 69.082 68.868 0.035 0.000 0.924 255 T HN 0.389 nan 8.240 nan 0.000 0.456 256 Y N 3.617 123.899 120.300 -0.030 0.000 2.745 256 Y HA 0.079 4.629 4.550 0.000 0.000 0.335 256 Y C 0.546 176.370 175.900 -0.126 0.000 1.212 256 Y CA 0.047 58.113 58.100 -0.056 0.000 1.535 256 Y CB 0.229 38.660 38.460 -0.049 0.000 1.220 256 Y HN 0.590 nan 8.280 nan 0.000 0.531 257 L N 4.782 125.514 121.223 -0.818 0.000 2.642 257 L HA 0.480 4.820 4.340 0.000 0.000 0.233 257 L C 0.906 176.992 176.870 -1.307 0.000 1.077 257 L CA 0.883 55.190 54.840 -0.888 0.000 0.879 257 L CB 0.477 42.107 42.059 -0.715 0.000 1.151 257 L HN 0.864 nan 8.230 nan 0.000 0.495 258 G N -1.783 106.135 108.800 -1.471 0.000 2.356 258 G HA2 0.100 4.060 3.960 0.000 0.000 0.288 258 G HA3 0.100 4.060 3.960 0.000 0.000 0.288 258 G C -1.117 173.587 174.900 -0.328 0.000 1.302 258 G CA -0.311 44.296 45.100 -0.822 0.000 0.887 258 G HN -0.183 nan 8.290 nan 0.000 0.521 259 S N -0.605 115.176 115.700 0.135 0.000 2.631 259 S HA 0.171 4.641 4.470 0.000 0.000 0.311 259 S C 2.184 176.987 174.600 0.338 0.000 1.254 259 S CA 1.277 59.660 58.200 0.304 0.000 1.039 259 S CB 0.421 63.855 63.200 0.389 0.000 0.753 259 S HN 2.178 nan 8.310 nan 0.000 0.494 260 S N 4.930 120.791 115.700 0.269 0.000 2.368 260 S HA -0.168 4.302 4.470 0.000 0.000 0.225 260 S C 1.638 176.320 174.600 0.137 0.000 1.030 260 S CA 1.607 59.921 58.200 0.190 0.000 0.999 260 S CB -0.823 62.467 63.200 0.149 0.000 0.844 260 S HN 0.790 nan 8.310 nan 0.000 0.459 261 F N 1.517 121.469 119.950 0.004 0.000 2.063 261 F HA -0.160 4.367 4.527 0.000 0.000 0.298 261 F C 2.011 177.580 175.800 -0.385 0.000 1.109 261 F CA 2.053 59.925 58.000 -0.214 0.000 1.212 261 F CB -0.445 38.358 39.000 -0.328 0.000 0.973 261 F HN 0.247 nan 8.300 nan 0.000 0.480 262 Y N -3.061 117.337 120.300 0.163 0.000 2.389 262 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 262 Y C 1.386 177.081 175.900 -0.342 0.000 1.117 262 Y CA 0.967 58.983 58.100 -0.140 0.000 1.195 262 Y CB -0.540 37.755 38.460 -0.275 0.000 1.076 262 Y HN 0.059 nan 8.280 nan 0.000 0.548 263 Y N -0.924 119.430 120.300 0.091 0.000 2.500 263 Y HA 0.453 5.003 4.550 0.000 0.000 0.246 263 Y C 1.626 177.510 175.900 -0.027 0.000 1.146 263 Y CA -0.205 57.892 58.100 -0.004 0.000 1.230 263 Y CB 0.317 38.735 38.460 -0.069 0.000 1.214 263 Y HN 0.114 nan 8.280 nan 0.000 0.526 264 G N 1.498 110.362 108.800 0.106 0.000 2.547 264 G HA2 -0.349 3.611 3.960 0.000 0.000 0.271 264 G HA3 -0.349 3.611 3.960 0.000 0.000 0.271 264 G C 0.875 175.834 174.900 0.100 0.000 1.209 264 G CA 0.404 45.541 45.100 0.061 0.000 0.959 264 G HN 0.297 nan 8.290 nan 0.000 0.563 265 K N 1.926 122.376 120.400 0.083 0.000 2.459 265 K HA 0.363 4.683 4.320 0.000 0.000 0.193 265 K C 1.420 178.077 176.600 0.095 0.000 1.030 265 K CA 1.178 57.529 56.287 0.107 0.000 1.026 265 K CB 0.065 32.617 32.500 0.086 0.000 0.809 265 K HN 1.840 nan 8.250 nan 0.000 0.504 266 G N 1.460 110.302 108.800 0.071 0.000 2.416 266 G HA2 -0.217 3.743 3.960 0.000 0.000 0.203 266 G HA3 -0.217 3.743 3.960 0.000 0.000 0.203 266 G C -1.337 173.591 174.900 0.048 0.000 1.227 266 G CA -0.678 44.450 45.100 0.045 0.000 1.041 266 G HN 0.113 nan 8.290 nan 0.000 0.546 267 L N 1.632 122.874 121.223 0.030 0.000 2.367 267 L HA 0.657 4.997 4.340 0.000 0.000 0.275 267 L C 1.150 178.038 176.870 0.031 0.000 1.129 267 L CA -0.458 54.399 54.840 0.028 0.000 0.839 267 L CB 0.377 42.448 42.059 0.020 0.000 1.133 267 L HN 0.773 nan 8.230 nan 0.000 0.453 268 I N 1.937 122.524 120.570 0.028 0.000 2.634 268 I HA 0.312 4.482 4.170 0.000 0.000 0.284 268 I C -0.051 176.085 176.117 0.031 0.000 1.124 268 I CA -0.009 61.311 61.300 0.033 0.000 1.417 268 I CB 0.376 38.398 38.000 0.036 0.000 1.396 268 I HN 0.608 nan 8.210 nan 0.000 0.571 269 N N 4.659 123.381 118.700 0.035 0.000 2.531 269 N HA 0.299 5.039 4.740 0.000 0.000 0.268 269 N C 0.258 175.792 175.510 0.039 0.000 1.023 269 N CA -0.542 52.529 53.050 0.036 0.000 0.896 269 N CB 1.951 40.458 38.487 0.034 0.000 1.233 269 N HN 0.602 nan 8.380 nan 0.000 0.512 270 V N 2.771 122.711 119.914 0.044 0.000 2.379 270 V HA -0.106 4.014 4.120 0.000 0.000 0.245 270 V C 2.151 178.274 176.094 0.048 0.000 1.044 270 V CA 1.559 63.888 62.300 0.049 0.000 1.036 270 V CB -0.328 31.529 31.823 0.056 0.000 0.664 270 V HN 0.692 nan 8.190 nan 0.000 0.453 271 E N 0.383 120.613 120.200 0.049 0.000 2.007 271 E HA -0.231 4.119 4.350 0.000 0.000 0.194 271 E C 2.287 178.913 176.600 0.043 0.000 0.999 271 E CA 1.509 57.940 56.400 0.051 0.000 0.811 271 E CB -0.320 29.410 29.700 0.050 0.000 0.762 271 E HN 0.490 nan 8.360 nan 0.000 0.450 272 A N 1.336 124.178 122.820 0.037 0.000 1.869 272 A HA -0.250 4.070 4.320 0.000 0.000 0.218 272 A C 2.466 180.064 177.584 0.024 0.000 1.203 272 A CA 2.652 54.707 52.037 0.029 0.000 0.638 272 A CB -1.250 17.766 19.000 0.027 0.000 0.831 272 A HN 0.473 nan 8.150 nan 0.000 0.450 273 A N -0.414 122.422 122.820 0.026 0.000 1.940 273 A HA 0.116 4.436 4.320 0.000 0.000 0.219 273 A C 2.499 180.096 177.584 0.021 0.000 1.176 273 A CA 2.417 54.465 52.037 0.019 0.000 0.631 273 A CB -1.223 17.793 19.000 0.027 0.000 0.814 273 A HN 1.279 nan 8.150 nan 0.000 0.446 274 A N -2.189 120.654 122.820 0.038 0.000 1.862 274 A HA 0.001 4.321 4.320 0.000 0.000 0.217 274 A C 1.115 178.761 177.584 0.103 0.000 1.251 274 A CA 2.135 54.203 52.037 0.052 0.000 0.673 274 A CB -0.356 18.666 19.000 0.038 0.000 0.843 274 A HN 0.703 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.855 119.800 0.092 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.862 55.803 0.098 0.000 1.022 275 Q CB 0.000 28.848 28.738 0.183 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481