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 2qks_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKRQRFVDKN GRCNVQHGNX XXXXXXYLSD LFTTLVDLKW RWFFVSLAVL DATA SEQUENCE FLLLNTAFAT LYMLGSAPIA NQFPAGFGGA FFFSVETLAT VGYGDMHPQT DATA SEQUENCE VYAHWIATLE IFVGMSSIAL ATGCAFIKMS QPKKRAETLM FSEHAVISMR DATA SEQUENCE DGKLTLMFRV GNLRNSHMVS AQIRCKLLKS RQTPEGEFLP LDQLELDVGF DATA SEQUENCE STGADQLFLV SPLTICHVID AKSPFYDLSQ RSMQTEQFEV VVILEGIVET DATA SEQUENCE TGMTCQARTS YTEDEVLWGH RFFPVISLEE GFFKVDYSQF HATFEVPTPP DATA SEQUENCE YSVKEQEEM 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 K N 1.538 121.936 120.400 -0.003 0.000 2.087 4 K HA 0.700 5.019 4.320 -0.002 0.000 0.255 4 K C 0.457 177.055 176.600 -0.003 0.000 0.988 4 K CA 0.163 56.447 56.287 -0.005 0.000 0.915 4 K CB 0.932 33.429 32.500 -0.005 0.000 1.043 4 K HN 0.842 nan 8.250 nan 0.000 0.457 5 R N 0.175 120.671 120.500 -0.006 0.000 2.924 5 R HA -0.014 4.325 4.340 -0.002 0.000 0.272 5 R C -0.081 176.224 176.300 0.008 0.000 1.012 5 R CA 0.135 56.236 56.100 0.001 0.000 1.171 5 R CB 0.340 30.637 30.300 -0.006 0.000 1.086 5 R HN 0.702 nan 8.270 nan 0.000 0.489 6 Q N 2.429 122.241 119.800 0.020 0.000 2.314 6 Q HA 0.097 4.436 4.340 -0.002 0.000 0.257 6 Q C -0.874 175.156 176.000 0.050 0.000 0.975 6 Q CA -0.070 55.751 55.803 0.030 0.000 0.933 6 Q CB 0.635 29.398 28.738 0.040 0.000 1.195 6 Q HN 0.520 nan 8.270 nan 0.000 0.426 7 R N 2.585 123.110 120.500 0.041 0.000 2.500 7 R HA 0.245 4.584 4.340 -0.002 0.000 0.275 7 R C -0.085 176.281 176.300 0.109 0.000 1.051 7 R CA -0.485 55.655 56.100 0.066 0.000 1.088 7 R CB 0.287 30.602 30.300 0.024 0.000 1.063 7 R HN 0.627 nan 8.270 nan 0.000 0.511 8 F N 1.697 121.637 119.950 -0.017 0.000 2.416 8 F HA 0.178 4.704 4.527 -0.002 0.000 0.296 8 F C -0.133 175.651 175.800 -0.026 0.000 1.099 8 F CA 0.277 58.268 58.000 -0.016 0.000 1.427 8 F CB 0.772 39.764 39.000 -0.012 0.000 1.079 8 F HN 0.184 nan 8.300 nan 0.000 0.536 9 V N 1.244 121.131 119.914 -0.045 0.000 2.638 9 V HA 0.267 4.386 4.120 -0.002 0.000 0.306 9 V C -0.819 175.206 176.094 -0.115 0.000 1.052 9 V CA -1.264 60.948 62.300 -0.146 0.000 0.885 9 V CB 1.655 33.429 31.823 -0.083 0.000 0.999 9 V HN -0.159 nan 8.190 nan 0.000 0.424 10 D N 2.960 123.282 120.400 -0.130 0.000 2.358 10 D HA 0.250 4.889 4.640 -0.002 0.000 0.244 10 D C 1.090 177.310 176.300 -0.133 0.000 1.163 10 D CA -0.480 53.454 54.000 -0.109 0.000 0.945 10 D CB 1.042 41.786 40.800 -0.093 0.000 1.152 10 D HN 0.312 nan 8.370 nan 0.000 0.451 11 K N 1.015 121.340 120.400 -0.126 0.000 2.211 11 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 11 K C 1.116 177.647 176.600 -0.115 0.000 1.047 11 K CA 0.842 57.035 56.287 -0.157 0.000 0.935 11 K CB -0.284 32.150 32.500 -0.109 0.000 0.728 11 K HN 0.450 nan 8.250 nan 0.000 0.452 12 N N -0.238 118.418 118.700 -0.074 0.000 2.461 12 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 12 N C 1.075 176.560 175.510 -0.042 0.000 1.134 12 N CA 1.059 54.089 53.050 -0.033 0.000 0.878 12 N CB 0.327 38.798 38.487 -0.027 0.000 0.972 12 N HN 0.253 nan 8.380 nan 0.000 0.456 13 G N 0.222 108.967 108.800 -0.091 0.000 2.194 13 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.236 13 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.236 13 G C 0.021 174.863 174.900 -0.097 0.000 0.987 13 G CA 0.037 45.082 45.100 -0.092 0.000 0.635 13 G HN 0.639 nan 8.290 nan 0.000 0.520 14 R N 0.490 120.930 120.500 -0.100 0.000 2.401 14 R HA 0.451 4.790 4.340 -0.002 0.000 0.299 14 R C 0.113 176.307 176.300 -0.177 0.000 1.064 14 R CA 0.087 56.117 56.100 -0.116 0.000 1.000 14 R CB -0.124 30.118 30.300 -0.097 0.000 0.973 14 R HN 0.232 nan 8.270 nan 0.000 0.438 15 C N 4.367 123.535 119.300 -0.220 0.000 2.435 15 C HA 0.233 4.692 4.460 -0.002 0.000 0.375 15 C C 0.294 175.068 174.990 -0.361 0.000 1.281 15 C CA -0.871 57.910 59.018 -0.395 0.000 1.963 15 C CB 0.285 27.771 27.740 -0.424 0.000 2.490 15 C HN 0.761 nan 8.230 nan 0.000 0.557 16 N N 2.654 121.095 118.700 -0.431 0.000 3.331 16 N HA 0.205 4.944 4.740 -0.002 0.000 0.303 16 N C -0.387 175.004 175.510 -0.199 0.000 1.326 16 N CA 0.132 53.036 53.050 -0.243 0.000 1.207 16 N CB 0.457 38.856 38.487 -0.146 0.000 1.477 16 N HN 0.465 nan 8.380 nan 0.000 0.541 17 V N 0.013 119.819 119.914 -0.179 0.000 2.881 17 V HA 0.490 4.609 4.120 -0.002 0.000 0.316 17 V C -0.007 176.115 176.094 0.046 0.000 1.070 17 V CA -0.919 61.388 62.300 0.011 0.000 0.976 17 V CB 2.398 34.282 31.823 0.101 0.000 1.038 17 V HN 0.202 nan 8.190 nan 0.000 0.446 18 Q N 0.432 120.314 119.800 0.137 0.000 2.271 18 Q HA 0.426 4.765 4.340 -0.002 0.000 0.268 18 Q C -1.042 175.101 176.000 0.240 0.000 1.021 18 Q CA -0.454 55.410 55.803 0.101 0.000 0.802 18 Q CB 1.676 30.445 28.738 0.052 0.000 1.282 18 Q HN 0.948 nan 8.270 nan 0.000 0.431 19 H N 0.846 119.927 119.070 0.019 0.000 2.505 19 H HA 0.606 5.160 4.556 -0.002 0.000 0.358 19 H C 0.283 175.621 175.328 0.017 0.000 1.304 19 H CA -0.735 55.326 56.048 0.022 0.000 1.393 19 H CB 1.212 30.984 29.762 0.017 0.000 1.591 19 H HN 0.726 nan 8.280 nan 0.000 0.595 20 G N -0.133 108.756 108.800 0.148 0.000 2.601 20 G HA2 0.105 4.064 3.960 -0.002 0.000 0.317 20 G HA3 0.105 4.064 3.960 -0.002 0.000 0.317 20 G C -0.335 174.605 174.900 0.066 0.000 1.246 20 G CA -0.879 44.269 45.100 0.080 0.000 1.012 20 G HN 0.772 nan 8.290 nan 0.000 0.494 30 L N 1.488 122.826 121.223 0.191 0.000 4.914 30 L HA -0.478 3.861 4.340 -0.002 0.000 0.443 30 L C 1.731 178.696 176.870 0.158 0.000 1.095 30 L CA 1.260 56.185 54.840 0.142 0.000 0.975 30 L CB -0.563 41.564 42.059 0.113 0.000 1.914 30 L HN 0.730 nan 8.230 nan 0.000 0.837 31 S N 0.102 115.871 115.700 0.115 0.000 2.381 31 S HA -0.301 4.168 4.470 -0.002 0.000 0.230 31 S C 1.458 176.151 174.600 0.155 0.000 1.052 31 S CA 1.810 60.074 58.200 0.107 0.000 1.068 31 S CB -0.535 62.703 63.200 0.064 0.000 0.918 31 S HN 0.806 nan 8.310 nan 0.000 0.448 32 D N 1.543 122.010 120.400 0.112 0.000 2.110 32 D HA -0.041 4.598 4.640 -0.002 0.000 0.202 32 D C 1.999 178.354 176.300 0.092 0.000 0.975 32 D CA 0.792 54.843 54.000 0.084 0.000 0.839 32 D CB -0.681 40.147 40.800 0.047 0.000 0.996 32 D HN 0.457 nan 8.370 nan 0.000 0.464 33 L N -0.140 121.144 121.223 0.102 0.000 2.465 33 L HA 0.060 4.399 4.340 -0.002 0.000 0.224 33 L C 1.977 178.917 176.870 0.117 0.000 1.145 33 L CA 0.586 55.477 54.840 0.085 0.000 0.834 33 L CB -0.798 41.308 42.059 0.079 0.000 0.944 33 L HN -0.066 nan 8.230 nan 0.000 0.451 34 F N -0.059 119.903 119.950 0.019 0.000 2.084 34 F HA -0.206 4.320 4.527 -0.002 0.000 0.296 34 F C 2.300 178.104 175.800 0.008 0.000 1.111 34 F CA 2.189 60.201 58.000 0.020 0.000 1.224 34 F CB -0.802 38.212 39.000 0.022 0.000 0.991 34 F HN 0.046 nan 8.300 nan 0.000 0.471 35 T N -0.289 114.228 114.554 -0.062 0.000 2.788 35 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 35 T C 1.842 176.434 174.700 -0.180 0.000 1.044 35 T CA 1.915 63.908 62.100 -0.177 0.000 1.139 35 T CB -0.709 68.145 68.868 -0.024 0.000 0.867 35 T HN 0.334 nan 8.240 nan 0.000 0.454 36 T N 2.637 117.133 114.554 -0.097 0.000 2.622 36 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 36 T C 1.888 176.530 174.700 -0.097 0.000 1.047 36 T CA 1.115 63.168 62.100 -0.079 0.000 1.159 36 T CB -0.608 68.239 68.868 -0.035 0.000 0.863 36 T HN 0.142 nan 8.240 nan 0.000 0.422 37 L N 1.501 122.669 121.223 -0.092 0.000 1.990 37 L HA -0.089 4.250 4.340 -0.002 0.000 0.213 37 L C 2.496 179.303 176.870 -0.106 0.000 1.072 37 L CA 1.646 56.464 54.840 -0.036 0.000 0.755 37 L CB -0.940 41.120 42.059 0.002 0.000 0.889 37 L HN 0.118 nan 8.230 nan 0.000 0.432 38 V N -0.200 119.521 119.914 -0.322 0.000 2.343 38 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 38 V C 2.380 178.243 176.094 -0.384 0.000 1.051 38 V CA 1.997 64.023 62.300 -0.456 0.000 1.036 38 V CB -0.869 30.611 31.823 -0.571 0.000 0.654 38 V HN 0.495 nan 8.190 nan 0.000 0.451 39 D N 0.024 120.264 120.400 -0.266 0.000 2.149 39 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 39 D C 1.037 177.228 176.300 -0.181 0.000 0.990 39 D CA 0.540 54.419 54.000 -0.202 0.000 0.839 39 D CB -0.168 40.550 40.800 -0.137 0.000 0.948 39 D HN 0.314 nan 8.370 nan 0.000 0.460 40 L N 0.974 122.117 121.223 -0.133 0.000 2.536 40 L HA -0.046 4.293 4.340 -0.002 0.000 0.294 40 L C 1.138 177.959 176.870 -0.082 0.000 1.257 40 L CA 0.190 55.009 54.840 -0.035 0.000 0.850 40 L CB -0.074 42.032 42.059 0.078 0.000 1.105 40 L HN -0.026 nan 8.230 nan 0.000 0.517 41 K N 2.084 122.542 120.400 0.096 0.000 2.219 41 K HA -0.002 4.316 4.320 -0.002 0.000 0.258 41 K C 0.454 177.110 176.600 0.092 0.000 1.008 41 K CA 0.104 56.434 56.287 0.072 0.000 0.928 41 K CB -0.193 32.463 32.500 0.260 0.000 0.983 41 K HN 0.702 nan 8.250 nan 0.000 0.484 42 W N 0.687 122.029 121.300 0.071 0.000 2.318 42 W HA -0.309 4.350 4.660 -0.002 0.000 0.313 42 W C 2.669 179.291 176.519 0.172 0.000 1.221 42 W CA 2.157 59.559 57.345 0.096 0.000 1.266 42 W CB -0.003 29.523 29.460 0.111 0.000 1.150 42 W HN 0.896 nan 8.180 nan 0.000 0.496 43 R N -0.992 119.665 120.500 0.262 0.000 2.105 43 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 43 R C 1.691 177.911 176.300 -0.133 0.000 1.135 43 R CA 1.970 58.054 56.100 -0.027 0.000 0.967 43 R CB -1.445 28.630 30.300 -0.375 0.000 0.861 43 R HN 0.280 nan 8.270 nan 0.000 0.442 44 W N -0.335 121.080 121.300 0.192 0.000 2.863 44 W HA 0.158 4.817 4.660 -0.001 0.000 0.258 44 W C 1.823 178.410 176.519 0.114 0.000 1.298 44 W CA -0.692 56.727 57.345 0.123 0.000 1.451 44 W CB -0.127 29.374 29.460 0.069 0.000 1.107 44 W HN 0.007 nan 8.180 nan 0.000 0.641 45 F N -0.018 120.011 119.950 0.131 0.000 2.113 45 F HA -0.138 4.388 4.527 -0.002 0.000 0.297 45 F C 1.887 177.652 175.800 -0.058 0.000 1.103 45 F CA 1.495 59.458 58.000 -0.062 0.000 1.248 45 F CB -0.824 38.014 39.000 -0.270 0.000 0.999 45 F HN -0.216 nan 8.300 nan 0.000 0.475 46 F N 0.065 120.101 119.950 0.144 0.000 2.163 46 F HA -0.095 4.431 4.527 -0.002 0.000 0.297 46 F C 2.436 178.220 175.800 -0.025 0.000 1.094 46 F CA 1.266 59.257 58.000 -0.014 0.000 1.290 46 F CB -1.254 37.809 39.000 0.106 0.000 1.017 46 F HN -0.227 nan 8.300 nan 0.000 0.483 47 V N -1.270 118.770 119.914 0.211 0.000 2.568 47 V HA -0.277 3.841 4.120 -0.002 0.000 0.253 47 V C 2.495 178.680 176.094 0.152 0.000 1.072 47 V CA 1.987 64.388 62.300 0.170 0.000 1.084 47 V CB -0.765 31.168 31.823 0.184 0.000 0.676 47 V HN 0.377 nan 8.190 nan 0.000 0.469 48 S N -0.631 115.129 115.700 0.101 0.000 2.377 48 S HA -0.020 4.449 4.470 -0.002 0.000 0.223 48 S C 1.871 176.458 174.600 -0.023 0.000 1.030 48 S CA 1.095 59.318 58.200 0.038 0.000 0.970 48 S CB -0.152 63.043 63.200 -0.008 0.000 0.830 48 S HN 0.528 nan 8.310 nan 0.000 0.473 49 L N 1.135 122.283 121.223 -0.126 0.000 2.093 49 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 49 L C 2.896 179.808 176.870 0.070 0.000 1.085 49 L CA 1.100 55.884 54.840 -0.092 0.000 0.755 49 L CB -0.712 41.230 42.059 -0.195 0.000 0.904 49 L HN 0.380 nan 8.230 nan 0.000 0.435 50 A N -0.121 122.763 122.820 0.108 0.000 1.908 50 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 50 A C 2.343 180.072 177.584 0.241 0.000 1.181 50 A CA 1.809 53.959 52.037 0.189 0.000 0.627 50 A CB -0.788 18.309 19.000 0.162 0.000 0.818 50 A HN 0.198 nan 8.150 nan 0.000 0.445 51 V N -0.336 119.679 119.914 0.168 0.000 2.295 51 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 51 V C 2.489 178.675 176.094 0.152 0.000 1.049 51 V CA 1.963 64.353 62.300 0.150 0.000 1.024 51 V CB -0.785 31.105 31.823 0.112 0.000 0.648 51 V HN 0.605 nan 8.190 nan 0.000 0.447 52 L N -0.438 120.868 121.223 0.139 0.000 2.046 52 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 52 L C 2.152 179.137 176.870 0.193 0.000 1.077 52 L CA 1.957 56.877 54.840 0.133 0.000 0.747 52 L CB -0.874 41.245 42.059 0.100 0.000 0.896 52 L HN 0.329 nan 8.230 nan 0.000 0.432 53 F N -0.094 119.895 119.950 0.065 0.000 2.069 53 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 53 F C 2.115 177.981 175.800 0.110 0.000 1.113 53 F CA 2.010 60.051 58.000 0.069 0.000 1.214 53 F CB -0.540 38.496 39.000 0.061 0.000 0.978 53 F HN 0.058 nan 8.300 nan 0.000 0.474 54 L N -0.406 120.902 121.223 0.142 0.000 2.046 54 L HA -0.250 4.088 4.340 -0.002 0.000 0.208 54 L C 2.545 179.497 176.870 0.137 0.000 1.077 54 L CA 1.195 56.113 54.840 0.129 0.000 0.747 54 L CB -0.831 41.357 42.059 0.214 0.000 0.896 54 L HN 0.240 nan 8.230 nan 0.000 0.432 55 L N -0.624 120.667 121.223 0.115 0.000 2.027 55 L HA -0.226 4.113 4.340 -0.002 0.000 0.206 55 L C 2.548 179.471 176.870 0.088 0.000 1.074 55 L CA 1.174 56.073 54.840 0.099 0.000 0.745 55 L CB -0.465 41.642 42.059 0.079 0.000 0.898 55 L HN 0.248 nan 8.230 nan 0.000 0.433 56 L N -0.247 121.024 121.223 0.080 0.000 2.042 56 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 56 L C 2.115 179.076 176.870 0.152 0.000 1.076 56 L CA 1.677 56.591 54.840 0.123 0.000 0.749 56 L CB -0.563 41.593 42.059 0.162 0.000 0.893 56 L HN 0.367 nan 8.230 nan 0.000 0.432 57 N N -1.408 117.279 118.700 -0.023 0.000 2.188 57 N HA -0.140 4.598 4.740 -0.002 0.000 0.184 57 N C 1.635 177.218 175.510 0.123 0.000 1.018 57 N CA 1.501 54.465 53.050 -0.143 0.000 0.858 57 N CB 0.038 38.119 38.487 -0.676 0.000 0.989 57 N HN 0.202 nan 8.380 nan 0.000 0.426 58 T N 0.222 114.957 114.554 0.300 0.000 2.821 58 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 58 T C 2.003 176.872 174.700 0.282 0.000 1.046 58 T CA 1.137 63.487 62.100 0.417 0.000 1.139 58 T CB -0.273 68.777 68.868 0.302 0.000 0.871 58 T HN 0.310 nan 8.240 nan 0.000 0.454 59 A N 0.904 123.797 122.820 0.122 0.000 1.873 59 A HA 0.023 4.342 4.320 -0.002 0.000 0.215 59 A C 1.946 179.457 177.584 -0.122 0.000 1.186 59 A CA 1.279 53.297 52.037 -0.033 0.000 0.616 59 A CB -0.980 17.918 19.000 -0.170 0.000 0.823 59 A HN 0.453 nan 8.150 nan 0.000 0.442 60 F N 0.175 120.107 119.950 -0.030 0.000 2.234 60 F HA -0.008 4.518 4.527 -0.002 0.000 0.299 60 F C 2.735 178.485 175.800 -0.084 0.000 1.087 60 F CA 0.755 58.676 58.000 -0.131 0.000 1.340 60 F CB -0.395 38.519 39.000 -0.143 0.000 1.031 60 F HN 0.259 nan 8.300 nan 0.000 0.500 61 A N 0.040 122.956 122.820 0.161 0.000 1.908 61 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 61 A C 2.331 179.945 177.584 0.050 0.000 1.181 61 A CA 2.434 54.483 52.037 0.021 0.000 0.627 61 A CB -1.464 17.271 19.000 -0.442 0.000 0.818 61 A HN 0.425 nan 8.150 nan 0.000 0.445 62 T N -1.573 113.099 114.554 0.196 0.000 2.821 62 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 62 T C 1.842 176.642 174.700 0.166 0.000 1.046 62 T CA 1.375 63.649 62.100 0.291 0.000 1.139 62 T CB -0.578 68.447 68.868 0.262 0.000 0.871 62 T HN 0.301 nan 8.240 nan 0.000 0.454 63 L N -0.882 120.377 121.223 0.060 0.000 2.046 63 L HA -0.042 4.296 4.340 -0.002 0.000 0.208 63 L C 2.765 179.727 176.870 0.152 0.000 1.077 63 L CA 1.598 56.461 54.840 0.038 0.000 0.747 63 L CB -0.707 41.274 42.059 -0.131 0.000 0.896 63 L HN 0.200 nan 8.230 nan 0.000 0.432 64 Y N -0.934 119.486 120.300 0.200 0.000 2.181 64 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 64 Y C 2.638 178.674 175.900 0.226 0.000 1.146 64 Y CA 1.000 59.225 58.100 0.209 0.000 1.164 64 Y CB -0.417 38.129 38.460 0.144 0.000 0.982 64 Y HN 0.111 nan 8.280 nan 0.000 0.515 65 M N -0.486 119.303 119.600 0.315 0.000 2.446 65 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 65 M C 1.915 178.326 176.300 0.186 0.000 1.066 65 M CA 1.245 56.682 55.300 0.229 0.000 1.087 65 M CB -1.212 31.530 32.600 0.236 0.000 1.406 65 M HN 0.348 nan 8.290 nan 0.000 0.459 66 L N -1.036 120.308 121.223 0.201 0.000 2.362 66 L HA -0.021 4.318 4.340 -0.002 0.000 0.219 66 L C 1.411 178.270 176.870 -0.017 0.000 1.134 66 L CA 0.171 55.065 54.840 0.091 0.000 0.807 66 L CB -0.933 41.178 42.059 0.087 0.000 0.927 66 L HN 0.253 nan 8.230 nan 0.000 0.447 67 G N -0.593 108.262 108.800 0.091 0.000 2.491 67 G HA2 0.409 4.368 3.960 -0.002 0.000 0.327 67 G HA3 0.409 4.368 3.960 -0.002 0.000 0.327 67 G C -0.501 174.443 174.900 0.073 0.000 1.189 67 G CA -0.280 44.814 45.100 -0.011 0.000 0.956 67 G HN 0.139 nan 8.290 nan 0.000 0.491 68 S N -0.947 114.780 115.700 0.044 0.000 2.480 68 S HA 0.520 4.989 4.470 -0.002 0.000 0.286 68 S C 0.725 175.353 174.600 0.048 0.000 1.180 68 S CA 0.344 58.568 58.200 0.042 0.000 1.075 68 S CB 1.369 64.580 63.200 0.019 0.000 0.996 68 S HN 2.315 nan 8.310 nan 0.000 0.487 69 A N 3.201 126.039 122.820 0.029 0.000 2.462 69 A HA -0.102 4.217 4.320 -0.002 0.000 0.294 69 A C -0.491 177.083 177.584 -0.016 0.000 1.461 69 A CA 0.628 52.663 52.037 -0.003 0.000 0.765 69 A CB -1.728 17.266 19.000 -0.010 0.000 1.071 69 A HN 0.799 nan 8.150 nan 0.000 0.401 70 P HA 0.023 nan 4.420 nan 0.000 0.219 70 P C 0.481 177.663 177.300 -0.197 0.000 1.150 70 P CA 1.021 64.126 63.100 0.007 0.000 0.814 70 P CB 0.092 31.887 31.700 0.158 0.000 0.787 71 I N 0.107 120.502 120.570 -0.292 0.000 2.378 71 I HA 0.390 4.559 4.170 -0.002 0.000 0.291 71 I C 0.462 176.326 176.117 -0.422 0.000 0.992 71 I CA -1.392 59.593 61.300 -0.523 0.000 1.154 71 I CB 1.811 39.396 38.000 -0.692 0.000 1.315 71 I HN -0.142 nan 8.210 nan 0.000 0.448 72 A N 5.214 127.700 122.820 -0.557 0.000 2.483 72 A HA 0.182 4.501 4.320 -0.002 0.000 0.238 72 A C 0.853 178.237 177.584 -0.334 0.000 1.070 72 A CA -0.160 51.593 52.037 -0.474 0.000 0.770 72 A CB -0.095 18.412 19.000 -0.821 0.000 1.008 72 A HN 0.928 nan 8.150 nan 0.000 0.497 73 N N 0.065 118.659 118.700 -0.177 0.000 2.701 73 N HA -0.198 4.540 4.740 -0.002 0.000 0.250 73 N C 0.074 175.568 175.510 -0.028 0.000 1.046 73 N CA 1.443 54.447 53.050 -0.078 0.000 0.733 73 N CB -1.051 37.402 38.487 -0.056 0.000 0.973 73 N HN 0.914 nan 8.380 nan 0.000 0.541 74 Q N -0.128 119.637 119.800 -0.059 0.000 2.239 74 Q HA 0.157 4.496 4.340 -0.002 0.000 0.286 74 Q C -0.874 175.207 176.000 0.135 0.000 1.102 74 Q CA 0.485 56.278 55.803 -0.016 0.000 0.936 74 Q CB 0.115 28.816 28.738 -0.061 0.000 1.127 74 Q HN 0.313 nan 8.270 nan 0.000 0.380 75 F N 7.662 127.625 119.950 0.022 0.000 2.573 75 F HA 0.575 5.101 4.527 -0.002 0.000 0.316 75 F C -2.548 173.349 175.800 0.162 0.000 1.148 75 F CA -2.452 55.586 58.000 0.064 0.000 0.940 75 F CB 1.626 40.645 39.000 0.031 0.000 1.214 75 F HN 0.452 nan 8.300 nan 0.000 0.448 76 P HA 0.325 nan 4.420 nan 0.000 0.276 76 P C -0.906 176.328 177.300 -0.110 0.000 1.261 76 P CA -0.374 62.346 63.100 -0.635 0.000 0.800 76 P CB 0.926 32.284 31.700 -0.570 0.000 1.066 77 A N 0.418 123.244 122.820 0.010 0.000 2.466 77 A HA 0.489 4.808 4.320 -0.002 0.000 0.238 77 A C 0.974 178.574 177.584 0.028 0.000 1.074 77 A CA 0.972 53.032 52.037 0.038 0.000 0.774 77 A CB -1.373 17.662 19.000 0.058 0.000 1.015 77 A HN 0.978 nan 8.150 nan 0.000 0.498 78 G N -0.149 108.677 108.800 0.044 0.000 2.615 78 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 78 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 78 G C 0.448 175.410 174.900 0.103 0.000 1.339 78 G CA 0.490 45.639 45.100 0.081 0.000 0.884 78 G HN 1.635 nan 8.290 nan 0.000 0.559 79 F N 2.071 122.024 119.950 0.006 0.000 2.115 79 F HA -0.037 4.489 4.527 -0.002 0.000 0.300 79 F C 2.700 178.494 175.800 -0.010 0.000 1.092 79 F CA 3.437 61.444 58.000 0.012 0.000 1.245 79 F CB -0.584 38.405 39.000 -0.018 0.000 0.995 79 F HN 0.759 nan 8.300 nan 0.000 0.481 80 G N -0.591 108.257 108.800 0.081 0.000 2.476 80 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 80 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 80 G C 1.933 176.772 174.900 -0.101 0.000 1.164 80 G CA 0.789 45.845 45.100 -0.074 0.000 0.768 80 G HN 0.607 nan 8.290 nan 0.000 0.560 81 G N 0.890 109.679 108.800 -0.019 0.000 2.408 81 G HA2 0.090 4.049 3.960 -0.002 0.000 0.217 81 G HA3 0.090 4.049 3.960 -0.002 0.000 0.217 81 G C 2.032 176.952 174.900 0.034 0.000 1.150 81 G CA 1.437 46.571 45.100 0.057 0.000 0.776 81 G HN 0.667 nan 8.290 nan 0.000 0.542 82 A N 0.277 123.056 122.820 -0.067 0.000 1.972 82 A HA 0.089 4.408 4.320 -0.002 0.000 0.219 82 A C 2.119 179.650 177.584 -0.088 0.000 1.169 82 A CA 1.458 53.455 52.037 -0.067 0.000 0.635 82 A CB -0.476 18.463 19.000 -0.102 0.000 0.810 82 A HN 0.392 nan 8.150 nan 0.000 0.446 83 F N -0.372 119.316 119.950 -0.438 0.000 2.113 83 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 83 F C 1.795 177.424 175.800 -0.285 0.000 1.103 83 F CA 1.517 59.229 58.000 -0.479 0.000 1.248 83 F CB -0.325 38.265 39.000 -0.682 0.000 0.999 83 F HN 0.204 nan 8.300 nan 0.000 0.475 84 F N -0.707 119.248 119.950 0.009 0.000 2.234 84 F HA -0.101 4.424 4.527 -0.002 0.000 0.299 84 F C 2.210 177.989 175.800 -0.035 0.000 1.087 84 F CA 0.904 58.885 58.000 -0.031 0.000 1.340 84 F CB -1.492 37.574 39.000 0.111 0.000 1.031 84 F HN 0.086 nan 8.300 nan 0.000 0.500 85 F N 0.244 120.201 119.950 0.012 0.000 2.186 85 F HA -0.142 4.383 4.527 -0.002 0.000 0.299 85 F C 2.624 178.344 175.800 -0.134 0.000 1.090 85 F CA 1.345 59.299 58.000 -0.077 0.000 1.307 85 F CB -0.878 37.990 39.000 -0.220 0.000 1.019 85 F HN -0.048 nan 8.300 nan 0.000 0.489 86 S N -0.219 115.300 115.700 -0.302 0.000 2.356 86 S HA -0.157 4.312 4.470 -0.002 0.000 0.223 86 S C 2.174 176.526 174.600 -0.413 0.000 1.032 86 S CA 1.676 59.682 58.200 -0.323 0.000 1.005 86 S CB -0.868 62.234 63.200 -0.162 0.000 0.867 86 S HN 0.208 nan 8.310 nan 0.000 0.449 87 V N 3.039 122.699 119.914 -0.423 0.000 2.252 87 V HA -0.229 3.889 4.120 -0.002 0.000 0.249 87 V C 2.644 178.651 176.094 -0.146 0.000 1.056 87 V CA 2.443 64.561 62.300 -0.304 0.000 1.022 87 V CB -1.058 30.659 31.823 -0.178 0.000 0.641 87 V HN 0.839 nan 8.190 nan 0.000 0.445 88 E N -0.562 119.547 120.200 -0.152 0.000 2.268 88 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 88 E C 1.875 178.307 176.600 -0.279 0.000 0.995 88 E CA 1.680 57.971 56.400 -0.181 0.000 0.836 88 E CB -0.314 29.339 29.700 -0.079 0.000 0.763 88 E HN 0.571 nan 8.360 nan 0.000 0.491 89 T N 0.936 115.239 114.554 -0.417 0.000 2.866 89 T HA -0.015 4.334 4.350 -0.002 0.000 0.250 89 T C 1.647 176.172 174.700 -0.290 0.000 1.033 89 T CA 0.652 62.493 62.100 -0.431 0.000 1.145 89 T CB -0.230 68.232 68.868 -0.676 0.000 0.866 89 T HN 0.069 nan 8.240 nan 0.000 0.434 90 L N 1.586 122.638 121.223 -0.285 0.000 2.042 90 L HA 0.038 4.377 4.340 -0.002 0.000 0.210 90 L C 2.277 179.101 176.870 -0.078 0.000 1.076 90 L CA 1.748 56.466 54.840 -0.202 0.000 0.749 90 L CB -0.592 41.367 42.059 -0.167 0.000 0.893 90 L HN 0.249 nan 8.230 nan 0.000 0.432 91 A N -1.881 120.922 122.820 -0.029 0.000 2.251 91 A HA 0.147 4.466 4.320 -0.002 0.000 0.209 91 A C 1.175 178.708 177.584 -0.085 0.000 1.187 91 A CA 0.814 52.839 52.037 -0.019 0.000 0.823 91 A CB -0.979 18.036 19.000 0.024 0.000 0.846 91 A HN 0.733 nan 8.150 nan 0.000 0.486 92 T N -4.382 110.101 114.554 -0.118 0.000 4.146 92 T HA -0.208 4.140 4.350 -0.002 0.000 0.336 92 T C 0.896 175.510 174.700 -0.142 0.000 0.762 92 T CA 0.911 62.937 62.100 -0.122 0.000 1.914 92 T CB -2.882 65.933 68.868 -0.090 0.000 1.897 92 T HN 0.494 nan 8.240 nan 0.000 0.862 93 V N 0.843 120.638 119.914 -0.198 0.000 2.302 93 V HA 0.316 4.435 4.120 -0.002 0.000 0.243 93 V C 2.593 178.512 176.094 -0.293 0.000 1.036 93 V CA 1.627 63.749 62.300 -0.296 0.000 1.020 93 V CB -1.285 30.255 31.823 -0.473 0.000 0.657 93 V HN 1.902 nan 8.190 nan 0.000 0.453 94 G N -0.659 107.992 108.800 -0.249 0.000 2.350 94 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.298 94 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.298 94 G C 0.209 175.094 174.900 -0.024 0.000 1.037 94 G CA 0.681 45.718 45.100 -0.105 0.000 1.074 94 G HN 0.413 nan 8.290 nan 0.000 0.511 95 Y N -0.273 120.055 120.300 0.048 0.000 2.151 95 Y HA 0.027 4.576 4.550 -0.002 0.000 0.284 95 Y C 2.875 178.820 175.900 0.074 0.000 1.166 95 Y CA 2.203 60.335 58.100 0.053 0.000 1.163 95 Y CB -0.430 38.067 38.460 0.061 0.000 0.974 95 Y HN 1.389 nan 8.280 nan 0.000 0.511 96 G N -0.839 108.136 108.800 0.292 0.000 2.205 96 G HA2 -0.439 3.520 3.960 -0.002 0.000 0.261 96 G HA3 -0.439 3.520 3.960 -0.002 0.000 0.261 96 G C 0.936 176.006 174.900 0.283 0.000 0.980 96 G CA 0.805 46.053 45.100 0.248 0.000 0.632 96 G HN 0.452 nan 8.290 nan 0.000 0.533 97 D N -0.091 120.448 120.400 0.233 0.000 2.097 97 D HA 0.046 4.685 4.640 -0.002 0.000 0.195 97 D C 1.650 178.044 176.300 0.156 0.000 0.989 97 D CA 1.015 55.115 54.000 0.167 0.000 0.827 97 D CB -0.032 40.816 40.800 0.080 0.000 0.966 97 D HN 0.515 nan 8.370 nan 0.000 0.456 98 M N 0.583 120.261 119.600 0.129 0.000 2.233 98 M HA 0.270 4.749 4.480 -0.002 0.000 0.355 98 M C -0.608 175.654 176.300 -0.064 0.000 1.191 98 M CA -0.283 54.962 55.300 -0.092 0.000 1.101 98 M CB 1.594 34.173 32.600 -0.036 0.000 1.592 98 M HN 0.242 nan 8.290 nan 0.000 0.461 99 H N 1.077 119.926 119.070 -0.369 0.000 3.003 99 H HA 0.461 5.016 4.556 -0.002 0.000 0.327 99 H C -3.260 171.772 175.328 -0.494 0.000 1.353 99 H CA -2.260 53.619 56.048 -0.280 0.000 1.142 99 H CB 0.531 30.269 29.762 -0.039 0.000 1.864 99 H HN 0.286 nan 8.280 nan 0.000 0.529 100 P HA 0.042 nan 4.420 nan 0.000 0.264 100 P C 0.295 177.377 177.300 -0.363 0.000 1.193 100 P CA 0.525 63.341 63.100 -0.474 0.000 0.763 100 P CB 0.817 32.045 31.700 -0.788 0.000 0.810 101 Q N 0.777 120.400 119.800 -0.294 0.000 2.245 101 Q HA 0.096 4.435 4.340 -0.002 0.000 0.236 101 Q C 0.193 176.171 176.000 -0.036 0.000 0.842 101 Q CA 0.384 56.105 55.803 -0.137 0.000 0.945 101 Q CB 0.660 29.296 28.738 -0.170 0.000 1.122 101 Q HN 0.592 nan 8.270 nan 0.000 0.506 102 T N -4.623 109.913 114.554 -0.030 0.000 2.906 102 T HA 0.326 4.674 4.350 -0.002 0.000 0.295 102 T C 0.918 175.713 174.700 0.158 0.000 1.075 102 T CA -0.727 61.429 62.100 0.093 0.000 1.005 102 T CB 1.484 70.439 68.868 0.145 0.000 1.136 102 T HN -0.194 nan 8.240 nan 0.000 0.498 103 V N 0.813 120.860 119.914 0.222 0.000 2.407 103 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 103 V C 2.104 178.398 176.094 0.333 0.000 1.055 103 V CA 1.969 64.422 62.300 0.254 0.000 1.049 103 V CB -1.238 30.741 31.823 0.261 0.000 0.662 103 V HN 0.905 nan 8.190 nan 0.000 0.455 104 Y N 1.622 122.072 120.300 0.250 0.000 2.128 104 Y HA -0.240 4.308 4.550 -0.002 0.000 0.284 104 Y C 2.352 178.422 175.900 0.284 0.000 1.154 104 Y CA 1.600 59.869 58.100 0.283 0.000 1.149 104 Y CB -0.660 37.914 38.460 0.190 0.000 0.976 104 Y HN 0.150 nan 8.280 nan 0.000 0.505 105 A N -0.498 122.367 122.820 0.074 0.000 1.972 105 A HA -0.198 4.120 4.320 -0.002 0.000 0.219 105 A C 2.055 179.682 177.584 0.072 0.000 1.169 105 A CA 1.736 53.803 52.037 0.051 0.000 0.635 105 A CB -1.053 17.970 19.000 0.040 0.000 0.810 105 A HN 0.664 nan 8.150 nan 0.000 0.446 106 H N -2.135 116.949 119.070 0.023 0.000 2.389 106 H HA -0.139 4.415 4.556 -0.002 0.000 0.299 106 H C 1.897 177.128 175.328 -0.161 0.000 1.081 106 H CA 1.336 57.332 56.048 -0.087 0.000 1.345 106 H CB -0.245 29.386 29.762 -0.219 0.000 1.393 106 H HN 0.781 nan 8.280 nan 0.000 0.520 107 W N 0.340 121.709 121.300 0.115 0.000 2.409 107 W HA -0.113 4.546 4.660 -0.002 0.000 0.299 107 W C 2.327 178.836 176.519 -0.017 0.000 1.203 107 W CA 0.055 57.422 57.345 0.037 0.000 1.298 107 W CB -0.009 29.462 29.460 0.018 0.000 1.127 107 W HN 0.068 nan 8.180 nan 0.000 0.528 108 I N 0.364 120.983 120.570 0.081 0.000 2.226 108 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 108 I C 2.484 178.641 176.117 0.066 0.000 1.100 108 I CA 1.727 63.003 61.300 -0.040 0.000 1.374 108 I CB -2.025 35.726 38.000 -0.416 0.000 1.057 108 I HN -0.033 nan 8.210 nan 0.000 0.413 109 A N 0.354 123.299 122.820 0.208 0.000 1.933 109 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 109 A C 2.444 180.070 177.584 0.071 0.000 1.175 109 A CA 2.315 54.471 52.037 0.199 0.000 0.628 109 A CB -1.061 18.105 19.000 0.276 0.000 0.814 109 A HN 0.402 nan 8.150 nan 0.000 0.444 110 T N 0.083 114.696 114.554 0.099 0.000 2.708 110 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 110 T C 1.848 176.626 174.700 0.131 0.000 1.037 110 T CA 1.615 63.767 62.100 0.088 0.000 1.146 110 T CB -0.373 68.534 68.868 0.065 0.000 0.865 110 T HN 0.366 nan 8.240 nan 0.000 0.435 111 L N 1.359 122.685 121.223 0.172 0.000 2.046 111 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 111 L C 2.388 179.328 176.870 0.118 0.000 1.077 111 L CA 1.981 56.945 54.840 0.208 0.000 0.747 111 L CB -0.665 41.552 42.059 0.263 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 E N -0.415 119.684 120.200 -0.169 0.000 2.106 112 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 112 E C 2.218 178.603 176.600 -0.359 0.000 0.984 112 E CA 1.530 57.473 56.400 -0.762 0.000 0.806 112 E CB -0.213 28.775 29.700 -1.188 0.000 0.750 112 E HN 0.656 nan 8.360 nan 0.000 0.458 113 I N 0.346 120.823 120.570 -0.156 0.000 2.179 113 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 113 I C 2.232 178.340 176.117 -0.014 0.000 1.088 113 I CA 0.958 62.207 61.300 -0.084 0.000 1.357 113 I CB -0.328 37.657 38.000 -0.026 0.000 1.051 113 I HN 0.211 nan 8.210 nan 0.000 0.409 114 F N 1.316 121.233 119.950 -0.055 0.000 2.102 114 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 114 F C 2.352 178.143 175.800 -0.015 0.000 1.105 114 F CA 1.591 59.581 58.000 -0.016 0.000 1.239 114 F CB -0.418 38.595 39.000 0.021 0.000 0.991 114 F HN -0.242 nan 8.300 nan 0.000 0.474 115 V N 0.353 120.279 119.914 0.020 0.000 2.490 115 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 115 V C 2.673 178.699 176.094 -0.113 0.000 1.061 115 V CA 1.853 64.135 62.300 -0.030 0.000 1.064 115 V CB -1.543 30.384 31.823 0.174 0.000 0.670 115 V HN 0.566 nan 8.190 nan 0.000 0.461 116 G N -0.792 107.925 108.800 -0.139 0.000 2.402 116 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.216 116 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.216 116 G C 1.606 176.433 174.900 -0.121 0.000 1.162 116 G CA 0.876 45.909 45.100 -0.112 0.000 0.777 116 G HN 0.415 nan 8.290 nan 0.000 0.539 117 M N 0.921 120.420 119.600 -0.168 0.000 2.086 117 M HA -0.064 4.415 4.480 -0.002 0.000 0.261 117 M C 2.936 179.111 176.300 -0.209 0.000 1.067 117 M CA 1.449 56.647 55.300 -0.171 0.000 1.116 117 M CB -0.362 32.129 32.600 -0.181 0.000 1.348 117 M HN 0.171 nan 8.290 nan 0.000 0.407 118 S N 0.432 115.931 115.700 -0.335 0.000 2.359 118 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 118 S C 2.068 176.571 174.600 -0.161 0.000 1.039 118 S CA 1.865 59.876 58.200 -0.314 0.000 1.042 118 S CB -0.395 62.540 63.200 -0.442 0.000 0.915 118 S HN 0.422 nan 8.310 nan 0.000 0.439 119 S N 1.407 117.040 115.700 -0.111 0.000 2.383 119 S HA -0.009 4.460 4.470 -0.002 0.000 0.229 119 S C 1.797 176.378 174.600 -0.031 0.000 1.030 119 S CA 1.064 59.240 58.200 -0.040 0.000 1.002 119 S CB -0.440 62.766 63.200 0.011 0.000 0.829 119 S HN 0.411 nan 8.310 nan 0.000 0.467 120 I N 1.551 122.092 120.570 -0.048 0.000 2.252 120 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 120 I C 2.693 178.782 176.117 -0.046 0.000 1.102 120 I CA 1.008 62.287 61.300 -0.036 0.000 1.385 120 I CB -0.530 37.441 38.000 -0.047 0.000 1.064 120 I HN 0.266 nan 8.210 nan 0.000 0.414 121 A N 1.301 124.073 122.820 -0.080 0.000 1.858 121 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 121 A C 2.302 179.833 177.584 -0.088 0.000 1.190 121 A CA 1.433 53.411 52.037 -0.098 0.000 0.617 121 A CB -0.908 18.022 19.000 -0.115 0.000 0.827 121 A HN 0.353 nan 8.150 nan 0.000 0.443 122 L N -0.791 120.395 121.223 -0.062 0.000 2.017 122 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 122 L C 3.105 179.993 176.870 0.030 0.000 1.073 122 L CA 1.228 56.054 54.840 -0.023 0.000 0.745 122 L CB -0.692 41.358 42.059 -0.016 0.000 0.894 122 L HN 0.449 nan 8.230 nan 0.000 0.432 123 A N -0.413 122.430 122.820 0.039 0.000 1.933 123 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 123 A C 2.352 180.025 177.584 0.150 0.000 1.175 123 A CA 2.243 54.342 52.037 0.102 0.000 0.628 123 A CB -0.835 18.206 19.000 0.068 0.000 0.814 123 A HN 0.411 nan 8.150 nan 0.000 0.444 124 T N -0.308 114.272 114.554 0.044 0.000 2.777 124 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 124 T C 1.984 176.549 174.700 -0.225 0.000 1.040 124 T CA 1.313 63.399 62.100 -0.023 0.000 1.141 124 T CB -0.586 68.199 68.868 -0.138 0.000 0.868 124 T HN 0.574 nan 8.240 nan 0.000 0.444 125 G N 0.632 109.301 108.800 -0.218 0.000 2.459 125 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 125 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 125 G C 1.909 176.844 174.900 0.059 0.000 1.183 125 G CA 1.111 46.094 45.100 -0.194 0.000 0.776 125 G HN 0.542 nan 8.290 nan 0.000 0.552 126 C N 1.032 120.432 119.300 0.166 0.000 2.401 126 C HA 0.068 4.527 4.460 -0.002 0.000 0.276 126 C C 3.559 178.631 174.990 0.137 0.000 1.233 126 C CA 0.945 60.090 59.018 0.211 0.000 1.753 126 C CB -1.099 26.829 27.740 0.314 0.000 2.029 126 C HN 0.584 nan 8.230 nan 0.000 0.478 127 A N 0.109 123.100 122.820 0.285 0.000 1.908 127 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 127 A C 1.853 179.685 177.584 0.412 0.000 1.181 127 A CA 1.692 53.927 52.037 0.330 0.000 0.627 127 A CB -0.751 18.566 19.000 0.528 0.000 0.818 127 A HN 0.467 nan 8.150 nan 0.000 0.445 128 F N 0.092 120.107 119.950 0.109 0.000 2.102 128 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 128 F C 2.260 178.093 175.800 0.055 0.000 1.105 128 F CA 0.789 58.841 58.000 0.087 0.000 1.239 128 F CB -0.878 38.169 39.000 0.078 0.000 0.991 128 F HN 0.130 nan 8.300 nan 0.000 0.474 129 I N -0.454 120.266 120.570 0.250 0.000 2.179 129 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 129 I C 2.549 178.658 176.117 -0.014 0.000 1.088 129 I CA 1.211 62.581 61.300 0.117 0.000 1.357 129 I CB -0.512 37.568 38.000 0.133 0.000 1.051 129 I HN 0.024 nan 8.210 nan 0.000 0.409 130 K N 0.626 120.945 120.400 -0.135 0.000 2.074 130 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 130 K C 2.097 178.617 176.600 -0.133 0.000 1.048 130 K CA 1.771 57.834 56.287 -0.373 0.000 0.926 130 K CB -0.297 31.676 32.500 -0.880 0.000 0.713 130 K HN 0.375 nan 8.250 nan 0.000 0.444 131 M N 0.032 119.705 119.600 0.123 0.000 2.229 131 M HA -0.102 4.376 4.480 -0.002 0.000 0.264 131 M C 1.910 178.261 176.300 0.084 0.000 1.063 131 M CA 1.238 56.660 55.300 0.203 0.000 1.114 131 M CB -0.052 32.637 32.600 0.148 0.000 1.387 131 M HN -0.065 nan 8.290 nan 0.000 0.420 132 S N -0.295 115.436 115.700 0.052 0.000 2.522 132 S HA 0.031 4.499 4.470 -0.002 0.000 0.227 132 S C 0.704 175.316 174.600 0.019 0.000 0.986 132 S CA 0.297 58.519 58.200 0.038 0.000 0.929 132 S CB -0.083 63.150 63.200 0.055 0.000 0.769 132 S HN 0.397 nan 8.310 nan 0.000 0.529 133 Q N 2.053 121.846 119.800 -0.012 0.000 2.364 133 Q HA 0.276 4.615 4.340 -0.002 0.000 0.267 133 Q C -2.390 173.600 176.000 -0.016 0.000 0.999 133 Q CA -1.265 54.518 55.803 -0.035 0.000 0.886 133 Q CB -0.463 28.213 28.738 -0.102 0.000 1.243 133 Q HN 0.176 nan 8.270 nan 0.000 0.415 134 P HA 0.184 nan 4.420 nan 0.000 0.276 134 P C -0.448 176.843 177.300 -0.016 0.000 1.244 134 P CA -0.289 62.810 63.100 -0.001 0.000 0.801 134 P CB 0.404 32.107 31.700 0.005 0.000 1.006 135 K N 0.759 121.153 120.400 -0.011 0.000 2.319 135 K HA 0.485 4.804 4.320 -0.002 0.000 0.265 135 K C 0.665 177.250 176.600 -0.026 0.000 1.000 135 K CA 0.024 56.299 56.287 -0.020 0.000 0.943 135 K CB -1.063 31.427 32.500 -0.017 0.000 0.950 135 K HN 0.690 nan 8.250 nan 0.000 0.485 136 K N 1.274 121.655 120.400 -0.031 0.000 2.518 136 K HA 0.023 4.342 4.320 -0.002 0.000 0.276 136 K C 1.300 177.887 176.600 -0.022 0.000 0.974 136 K CA 0.829 57.100 56.287 -0.027 0.000 0.986 136 K CB -0.085 32.397 32.500 -0.029 0.000 0.901 136 K HN 0.850 nan 8.250 nan 0.000 0.497 137 R N 1.123 121.618 120.500 -0.009 0.000 2.096 137 R HA -0.193 4.145 4.340 -0.002 0.000 0.240 137 R C 2.374 178.664 176.300 -0.016 0.000 1.139 137 R CA 2.276 58.376 56.100 0.001 0.000 0.952 137 R CB -0.778 29.547 30.300 0.041 0.000 0.854 137 R HN 0.865 nan 8.270 nan 0.000 0.436 138 A N 0.082 122.894 122.820 -0.012 0.000 2.023 138 A HA -0.274 4.044 4.320 -0.002 0.000 0.223 138 A C 2.023 179.578 177.584 -0.049 0.000 1.180 138 A CA 2.598 54.621 52.037 -0.023 0.000 0.659 138 A CB -0.838 18.150 19.000 -0.021 0.000 0.817 138 A HN 0.769 nan 8.150 nan 0.000 0.466 139 E N -1.610 118.558 120.200 -0.054 0.000 2.603 139 E HA 0.324 4.673 4.350 -0.002 0.000 0.211 139 E C 1.234 177.780 176.600 -0.090 0.000 0.995 139 E CA 0.998 57.353 56.400 -0.075 0.000 0.990 139 E CB -0.631 29.034 29.700 -0.058 0.000 1.036 139 E HN 0.909 nan 8.360 nan 0.000 0.475 140 T N -2.818 111.685 114.554 -0.084 0.000 3.280 140 T HA 0.424 4.772 4.350 -0.002 0.000 0.256 140 T C 0.627 175.259 174.700 -0.114 0.000 0.995 140 T CA -0.023 62.023 62.100 -0.091 0.000 1.144 140 T CB -0.133 68.698 68.868 -0.062 0.000 1.140 140 T HN 0.161 nan 8.240 nan 0.000 0.423 141 L N 1.680 122.834 121.223 -0.114 0.000 2.346 141 L HA 0.727 5.066 4.340 -0.002 0.000 0.276 141 L C -0.733 175.995 176.870 -0.238 0.000 1.006 141 L CA -0.928 53.797 54.840 -0.191 0.000 0.817 141 L CB 2.194 44.135 42.059 -0.197 0.000 1.272 141 L HN 0.339 nan 8.230 nan 0.000 0.421 142 M N 2.718 122.126 119.600 -0.319 0.000 2.465 142 M HA 0.607 5.086 4.480 -0.002 0.000 0.316 142 M C -1.789 174.401 176.300 -0.183 0.000 1.121 142 M CA -0.247 54.914 55.300 -0.232 0.000 0.934 142 M CB 2.013 34.399 32.600 -0.357 0.000 1.692 142 M HN 0.332 nan 8.290 nan 0.000 0.444 143 F N 1.016 121.153 119.950 0.312 0.000 2.546 143 F HA 0.526 5.052 4.527 -0.002 0.000 0.320 143 F C 0.394 176.583 175.800 0.648 0.000 1.076 143 F CA -0.742 57.535 58.000 0.463 0.000 0.928 143 F CB 2.148 41.323 39.000 0.291 0.000 1.189 143 F HN 0.631 nan 8.300 nan 0.000 0.465 144 S N 0.816 117.006 115.700 0.817 0.000 2.572 144 S HA 0.030 4.499 4.470 -0.002 0.000 0.279 144 S C 0.980 176.062 174.600 0.803 0.000 1.341 144 S CA -0.565 58.080 58.200 0.741 0.000 1.043 144 S CB 1.241 64.714 63.200 0.455 0.000 0.887 144 S HN 0.791 nan 8.310 nan 0.000 0.516 145 E N 1.593 122.232 120.200 0.732 0.000 2.110 145 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 145 E C 0.021 176.809 176.600 0.312 0.000 0.988 145 E CA 1.264 57.810 56.400 0.243 0.000 0.804 145 E CB -0.023 29.559 29.700 -0.196 0.000 0.745 145 E HN 0.882 nan 8.360 nan 0.000 0.458 146 H N -1.838 117.549 119.070 0.529 0.000 2.710 146 H HA 0.637 5.192 4.556 -0.002 0.000 0.361 146 H C -0.625 174.837 175.328 0.224 0.000 1.175 146 H CA -0.588 55.675 56.048 0.359 0.000 1.206 146 H CB 1.919 31.764 29.762 0.139 0.000 1.750 146 H HN 0.092 nan 8.280 nan 0.000 0.553 147 A N 0.941 123.790 122.820 0.049 0.000 2.350 147 A HA 0.752 5.071 4.320 -0.002 0.000 0.318 147 A C -0.702 176.833 177.584 -0.081 0.000 1.132 147 A CA -0.517 51.459 52.037 -0.103 0.000 0.811 147 A CB 1.115 19.831 19.000 -0.475 0.000 1.313 147 A HN 0.561 nan 8.150 nan 0.000 0.454 148 V N -1.901 117.965 119.914 -0.081 0.000 3.160 148 V HA 0.845 4.964 4.120 -0.002 0.000 0.310 148 V C -0.947 175.036 176.094 -0.184 0.000 1.181 148 V CA -0.798 61.385 62.300 -0.195 0.000 1.047 148 V CB 1.748 33.373 31.823 -0.328 0.000 1.068 148 V HN 0.756 nan 8.190 nan 0.000 0.441 149 I N 2.621 123.020 120.570 -0.285 0.000 2.468 149 I HA 0.755 4.924 4.170 -0.002 0.000 0.285 149 I C -0.313 175.485 176.117 -0.533 0.000 1.039 149 I CA -0.005 61.042 61.300 -0.422 0.000 1.074 149 I CB 1.955 39.590 38.000 -0.608 0.000 1.228 149 I HN 1.107 nan 8.210 nan 0.000 0.436 150 S N 5.657 121.114 115.700 -0.405 0.000 2.636 150 S HA 0.591 5.060 4.470 -0.002 0.000 0.268 150 S C -0.915 173.533 174.600 -0.254 0.000 1.159 150 S CA -1.160 56.822 58.200 -0.362 0.000 0.815 150 S CB 1.731 64.750 63.200 -0.302 0.000 1.130 150 S HN 0.293 nan 8.310 nan 0.000 0.471 151 M N 1.900 121.382 119.600 -0.197 0.000 2.200 151 M HA 0.421 4.900 4.480 -0.002 0.000 0.355 151 M C 0.119 176.355 176.300 -0.107 0.000 1.283 151 M CA 0.495 55.717 55.300 -0.130 0.000 1.124 151 M CB 0.151 32.697 32.600 -0.090 0.000 1.625 151 M HN 0.858 nan 8.290 nan 0.000 0.463 152 R N 2.721 123.168 120.500 -0.088 0.000 2.514 152 R HA 0.199 4.538 4.340 -0.002 0.000 0.296 152 R C -0.926 175.341 176.300 -0.055 0.000 1.012 152 R CA -0.232 55.826 56.100 -0.071 0.000 0.897 152 R CB 1.036 31.292 30.300 -0.074 0.000 1.184 152 R HN 0.773 nan 8.270 nan 0.000 0.440 153 D N 3.506 123.881 120.400 -0.043 0.000 2.708 153 D HA -0.191 4.448 4.640 -0.002 0.000 0.236 153 D C 0.643 176.924 176.300 -0.030 0.000 1.146 153 D CA 1.957 55.937 54.000 -0.034 0.000 0.662 153 D CB -0.852 39.928 40.800 -0.034 0.000 1.059 153 D HN 1.101 nan 8.370 nan 0.000 0.428 154 G N -0.573 108.209 108.800 -0.030 0.000 2.179 154 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.260 154 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.260 154 G C 0.200 175.087 174.900 -0.022 0.000 0.977 154 G CA 0.837 45.925 45.100 -0.021 0.000 0.641 154 G HN 0.502 nan 8.290 nan 0.000 0.533 155 K N -0.669 119.709 120.400 -0.036 0.000 2.422 155 K HA 0.630 4.949 4.320 -0.002 0.000 0.251 155 K C -0.612 175.951 176.600 -0.062 0.000 0.933 155 K CA -1.199 55.066 56.287 -0.036 0.000 0.798 155 K CB 2.449 34.926 32.500 -0.039 0.000 1.238 155 K HN 0.079 nan 8.250 nan 0.000 0.428 156 L N 2.093 123.282 121.223 -0.057 0.000 2.477 156 L HA 0.162 4.501 4.340 -0.002 0.000 0.272 156 L C -0.837 175.964 176.870 -0.114 0.000 1.157 156 L CA 1.265 56.039 54.840 -0.111 0.000 0.889 156 L CB 0.346 42.351 42.059 -0.091 0.000 1.158 156 L HN 0.609 nan 8.230 nan 0.000 0.473 157 T N 5.706 120.170 114.554 -0.150 0.000 2.886 157 T HA 0.464 4.813 4.350 -0.002 0.000 0.292 157 T C -0.987 173.648 174.700 -0.108 0.000 1.012 157 T CA -0.525 61.509 62.100 -0.111 0.000 0.982 157 T CB 1.562 70.373 68.868 -0.096 0.000 1.018 157 T HN 0.497 nan 8.240 nan 0.000 0.451 158 L N 3.992 125.208 121.223 -0.011 0.000 2.275 158 L HA 0.752 5.091 4.340 -0.002 0.000 0.288 158 L C -0.920 175.991 176.870 0.068 0.000 1.046 158 L CA 0.023 54.874 54.840 0.018 0.000 0.805 158 L CB 0.259 42.392 42.059 0.123 0.000 1.193 158 L HN 0.691 nan 8.230 nan 0.000 0.426 159 M N 5.874 125.512 119.600 0.063 0.000 2.550 159 M HA 0.642 5.121 4.480 -0.002 0.000 0.292 159 M C -1.301 175.145 176.300 0.243 0.000 1.221 159 M CA -0.500 54.838 55.300 0.063 0.000 0.873 159 M CB 2.292 34.932 32.600 0.067 0.000 1.727 159 M HN 0.588 nan 8.290 nan 0.000 0.459 160 F N -1.154 118.826 119.950 0.050 0.000 2.686 160 F HA 0.849 5.375 4.527 -0.002 0.000 0.311 160 F C -1.410 174.243 175.800 -0.245 0.000 1.128 160 F CA -1.144 56.855 58.000 -0.001 0.000 0.946 160 F CB 1.547 40.494 39.000 -0.088 0.000 1.336 160 F HN 0.582 nan 8.300 nan 0.000 0.457 161 R N 1.501 121.885 120.500 -0.194 0.000 2.664 161 R HA 0.873 5.212 4.340 -0.002 0.000 0.286 161 R C -1.733 174.608 176.300 0.069 0.000 0.967 161 R CA -0.832 55.010 56.100 -0.430 0.000 0.933 161 R CB 2.118 31.753 30.300 -1.108 0.000 1.146 161 R HN 1.058 nan 8.270 nan 0.000 0.468 162 V N 0.094 120.024 119.914 0.026 0.000 2.841 162 V HA 0.984 5.102 4.120 -0.002 0.000 0.310 162 V C -0.609 175.557 176.094 0.119 0.000 1.090 162 V CA -0.374 62.006 62.300 0.132 0.000 0.930 162 V CB 1.724 33.602 31.823 0.091 0.000 1.014 162 V HN 0.889 nan 8.190 nan 0.000 0.425 163 G N 1.550 110.434 108.800 0.140 0.000 2.696 163 G HA2 0.552 4.511 3.960 -0.002 0.000 0.295 163 G HA3 0.552 4.511 3.960 -0.002 0.000 0.295 163 G C -1.833 173.047 174.900 -0.033 0.000 1.398 163 G CA -0.882 44.285 45.100 0.110 0.000 0.920 163 G HN 0.957 nan 8.290 nan 0.000 0.492 164 N N 1.166 119.848 118.700 -0.030 0.000 2.558 164 N HA 0.398 5.137 4.740 -0.002 0.000 0.242 164 N C 1.038 176.511 175.510 -0.061 0.000 0.979 164 N CA -0.600 52.405 53.050 -0.074 0.000 0.931 164 N CB 0.868 39.304 38.487 -0.084 0.000 1.122 164 N HN 0.370 nan 8.380 nan 0.000 0.508 165 L N 1.695 122.851 121.223 -0.112 0.000 1.829 165 L HA 0.134 4.473 4.340 -0.002 0.000 0.232 165 L C 1.475 178.258 176.870 -0.145 0.000 1.087 165 L CA 0.536 55.275 54.840 -0.169 0.000 0.988 165 L CB -0.612 41.291 42.059 -0.259 0.000 0.943 165 L HN 0.559 nan 8.230 nan 0.000 0.499 166 R N 2.133 122.542 120.500 -0.153 0.000 2.638 166 R HA -0.088 4.251 4.340 -0.002 0.000 0.351 166 R C 0.226 176.436 176.300 -0.149 0.000 0.871 166 R CA 0.293 56.312 56.100 -0.136 0.000 1.091 166 R CB -1.968 28.264 30.300 -0.114 0.000 0.900 166 R HN 0.457 nan 8.270 nan 0.000 0.405 167 N N 2.574 121.167 118.700 -0.179 0.000 2.381 167 N HA -0.098 4.641 4.740 -0.002 0.000 0.288 167 N C 0.159 175.463 175.510 -0.345 0.000 1.346 167 N CA 1.059 53.955 53.050 -0.256 0.000 0.970 167 N CB 0.392 38.693 38.487 -0.309 0.000 1.351 167 N HN 0.725 nan 8.380 nan 0.000 0.488 168 S N 2.713 118.286 115.700 -0.212 0.000 2.679 168 S HA 0.035 4.504 4.470 -0.002 0.000 0.233 168 S C 0.207 174.783 174.600 -0.041 0.000 0.951 168 S CA -0.401 57.724 58.200 -0.125 0.000 0.973 168 S CB -0.366 62.800 63.200 -0.055 0.000 0.778 168 S HN 0.667 nan 8.310 nan 0.000 0.477 169 H N 1.524 120.593 119.070 -0.003 0.000 2.594 169 H HA -0.166 4.389 4.556 -0.002 0.000 0.316 169 H C 0.186 175.522 175.328 0.014 0.000 1.107 169 H CA 1.429 57.482 56.048 0.007 0.000 1.133 169 H CB -2.096 27.671 29.762 0.009 0.000 1.459 169 H HN 0.797 nan 8.280 nan 0.000 0.411 170 M N -1.085 118.565 119.600 0.084 0.000 2.277 170 M HA 0.585 5.064 4.480 -0.002 0.000 0.350 170 M C 0.534 176.879 176.300 0.074 0.000 1.180 170 M CA -0.787 54.555 55.300 0.072 0.000 1.103 170 M CB 2.269 34.895 32.600 0.043 0.000 1.577 170 M HN 0.005 nan 8.290 nan 0.000 0.459 171 V N -0.048 119.911 119.914 0.076 0.000 3.181 171 V HA 0.687 4.806 4.120 -0.002 0.000 0.314 171 V C 0.305 176.442 176.094 0.072 0.000 1.173 171 V CA -0.545 61.803 62.300 0.081 0.000 1.052 171 V CB 1.278 33.147 31.823 0.077 0.000 1.123 171 V HN 1.135 nan 8.190 nan 0.000 0.454 172 S N -0.652 115.093 115.700 0.074 0.000 3.587 172 S HA -0.152 4.317 4.470 -0.002 0.000 0.337 172 S C 0.572 175.216 174.600 0.073 0.000 1.119 172 S CA 0.590 58.831 58.200 0.068 0.000 0.976 172 S CB -1.960 61.275 63.200 0.058 0.000 0.922 172 S HN 2.060 nan 8.310 nan 0.000 0.503 173 A N 0.684 123.552 122.820 0.079 0.000 2.491 173 A HA 0.512 4.831 4.320 -0.002 0.000 0.261 173 A C 0.291 177.928 177.584 0.088 0.000 1.101 173 A CA 0.313 52.398 52.037 0.078 0.000 0.772 173 A CB 0.328 19.370 19.000 0.069 0.000 1.043 173 A HN 0.555 nan 8.150 nan 0.000 0.501 174 Q N 1.804 121.661 119.800 0.096 0.000 2.389 174 Q HA 0.736 5.074 4.340 -0.002 0.000 0.277 174 Q C -1.730 174.348 176.000 0.130 0.000 1.082 174 Q CA -0.642 55.225 55.803 0.106 0.000 0.810 174 Q CB 1.892 30.688 28.738 0.097 0.000 1.374 174 Q HN 0.802 nan 8.270 nan 0.000 0.422 175 I N 2.034 122.692 120.570 0.147 0.000 2.569 175 I HA 0.605 4.774 4.170 -0.002 0.000 0.296 175 I C -1.391 174.831 176.117 0.176 0.000 1.028 175 I CA -0.596 60.817 61.300 0.188 0.000 1.082 175 I CB 1.625 39.767 38.000 0.236 0.000 1.264 175 I HN 0.675 nan 8.210 nan 0.000 0.429 176 R N 5.213 125.815 120.500 0.170 0.000 2.725 176 R HA 0.647 4.986 4.340 -0.002 0.000 0.277 176 R C -1.902 174.478 176.300 0.133 0.000 0.987 176 R CA -0.626 55.552 56.100 0.130 0.000 0.901 176 R CB 2.100 32.447 30.300 0.079 0.000 1.207 176 R HN 0.641 nan 8.270 nan 0.000 0.463 177 C N 2.359 121.724 119.300 0.107 0.000 2.535 177 C HA 0.594 5.053 4.460 -0.002 0.000 0.319 177 C C -1.374 173.624 174.990 0.014 0.000 1.171 177 C CA -0.677 58.394 59.018 0.088 0.000 1.394 177 C CB 1.075 28.915 27.740 0.167 0.000 1.990 177 C HN 0.643 nan 8.230 nan 0.000 0.466 178 K N 4.052 124.449 120.400 -0.005 0.000 2.316 178 K HA 0.586 4.905 4.320 -0.002 0.000 0.251 178 K C -1.280 175.292 176.600 -0.047 0.000 0.934 178 K CA -0.675 55.586 56.287 -0.043 0.000 0.802 178 K CB 2.238 34.719 32.500 -0.031 0.000 1.171 178 K HN 0.579 nan 8.250 nan 0.000 0.426 179 L N 3.048 124.206 121.223 -0.109 0.000 2.272 179 L HA 0.358 4.697 4.340 -0.002 0.000 0.289 179 L C -1.299 175.524 176.870 -0.077 0.000 1.032 179 L CA -0.661 54.107 54.840 -0.119 0.000 0.810 179 L CB 0.666 42.526 42.059 -0.332 0.000 1.205 179 L HN 0.387 nan 8.230 nan 0.000 0.422 180 L N 6.061 127.284 121.223 -0.001 0.000 2.282 180 L HA 0.617 4.956 4.340 -0.002 0.000 0.288 180 L C -0.332 176.547 176.870 0.016 0.000 1.033 180 L CA 0.069 54.890 54.840 -0.031 0.000 0.807 180 L CB 1.107 43.148 42.059 -0.030 0.000 1.209 180 L HN 0.657 nan 8.230 nan 0.000 0.423 181 K N 1.642 122.021 120.400 -0.035 0.000 2.557 181 K HA 0.492 4.810 4.320 -0.002 0.000 0.261 181 K C -1.252 175.321 176.600 -0.046 0.000 0.932 181 K CA -0.439 55.855 56.287 0.011 0.000 0.829 181 K CB 1.573 34.100 32.500 0.046 0.000 1.358 181 K HN 0.507 nan 8.250 nan 0.000 0.430 182 S N 2.918 118.604 115.700 -0.024 0.000 2.545 182 S HA 0.458 4.927 4.470 -0.002 0.000 0.275 182 S C -0.521 174.073 174.600 -0.009 0.000 1.299 182 S CA -0.632 57.534 58.200 -0.057 0.000 1.048 182 S CB 0.626 63.825 63.200 -0.002 0.000 0.938 182 S HN 0.675 nan 8.310 nan 0.000 0.496 183 R N 1.582 122.062 120.500 -0.034 0.000 2.733 183 R HA 0.475 4.814 4.340 -0.002 0.000 0.272 183 R C -1.882 174.445 176.300 0.045 0.000 1.029 183 R CA -1.077 55.035 56.100 0.019 0.000 0.888 183 R CB 0.999 31.298 30.300 -0.002 0.000 1.251 183 R HN 0.423 nan 8.270 nan 0.000 0.464 184 Q N 1.444 121.286 119.800 0.070 0.000 2.340 184 Q HA 0.266 4.605 4.340 -0.002 0.000 0.268 184 Q C -0.696 175.333 176.000 0.048 0.000 1.031 184 Q CA -0.643 55.213 55.803 0.088 0.000 0.804 184 Q CB 2.677 31.479 28.738 0.107 0.000 1.286 184 Q HN 0.843 nan 8.270 nan 0.000 0.448 185 T N -1.015 113.561 114.554 0.038 0.000 2.868 185 T HA 0.255 4.604 4.350 -0.002 0.000 0.292 185 T C -1.806 172.909 174.700 0.026 0.000 1.028 185 T CA -1.390 60.723 62.100 0.022 0.000 1.059 185 T CB 0.810 69.685 68.868 0.012 0.000 0.991 185 T HN 0.231 nan 8.240 nan 0.000 0.531 186 P HA -0.031 nan 4.420 nan 0.000 0.221 186 P C 0.820 178.131 177.300 0.018 0.000 1.145 186 P CA 0.866 63.977 63.100 0.019 0.000 0.795 186 P CB 0.024 31.733 31.700 0.016 0.000 0.775 187 E N -1.713 118.497 120.200 0.017 0.000 2.489 187 E HA 0.233 4.582 4.350 -0.002 0.000 0.193 187 E C 1.322 177.934 176.600 0.021 0.000 1.057 187 E CA 0.637 57.046 56.400 0.016 0.000 0.866 187 E CB -0.665 29.043 29.700 0.012 0.000 0.916 187 E HN 0.141 nan 8.360 nan 0.000 0.500 188 G N 1.277 110.094 108.800 0.029 0.000 2.130 188 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.216 188 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.216 188 G C -0.132 174.802 174.900 0.057 0.000 0.999 188 G CA 0.070 45.193 45.100 0.038 0.000 0.686 188 G HN 0.307 nan 8.290 nan 0.000 0.515 189 E N -0.198 120.038 120.200 0.060 0.000 2.259 189 E HA 0.554 4.902 4.350 -0.002 0.000 0.281 189 E C -0.365 176.316 176.600 0.136 0.000 1.027 189 E CA -1.069 55.377 56.400 0.077 0.000 0.838 189 E CB 0.364 30.085 29.700 0.035 0.000 1.066 189 E HN 0.205 nan 8.360 nan 0.000 0.401 190 F N 6.012 125.953 119.950 -0.015 0.000 2.424 190 F HA 0.321 4.848 4.527 -0.001 0.000 0.356 190 F C -1.113 174.673 175.800 -0.024 0.000 1.110 190 F CA -0.779 57.211 58.000 -0.017 0.000 1.161 190 F CB 0.355 39.346 39.000 -0.015 0.000 1.115 190 F HN 0.375 nan 8.300 nan 0.000 0.507 191 L N 9.641 130.594 121.223 -0.449 0.000 2.457 191 L HA 0.292 4.631 4.340 -0.002 0.000 0.252 191 L C -1.908 174.583 176.870 -0.631 0.000 1.132 191 L CA -1.625 52.923 54.840 -0.486 0.000 0.938 191 L CB 1.250 43.175 42.059 -0.223 0.000 1.246 191 L HN 0.448 nan 8.230 nan 0.000 0.476 192 P HA -0.186 nan 4.420 nan 0.000 0.215 192 P C 0.547 177.643 177.300 -0.340 0.000 1.163 192 P CA 1.126 63.843 63.100 -0.639 0.000 0.894 192 P CB 0.374 31.752 31.700 -0.537 0.000 0.791 193 L N -0.842 120.182 121.223 -0.332 0.000 2.784 193 L HA 0.319 4.657 4.340 -0.002 0.000 0.241 193 L C -0.471 176.243 176.870 -0.261 0.000 1.352 193 L CA -0.820 53.833 54.840 -0.311 0.000 0.911 193 L CB -0.503 41.284 42.059 -0.454 0.000 1.227 193 L HN -0.221 nan 8.230 nan 0.000 0.501 194 D N 0.989 121.262 120.400 -0.212 0.000 2.424 194 D HA 0.099 4.738 4.640 -0.002 0.000 0.244 194 D C -0.274 175.938 176.300 -0.146 0.000 1.134 194 D CA 0.514 54.413 54.000 -0.168 0.000 0.881 194 D CB 0.799 41.514 40.800 -0.142 0.000 1.191 194 D HN 0.326 nan 8.370 nan 0.000 0.445 195 Q N 2.660 122.381 119.800 -0.131 0.000 2.347 195 Q HA 0.444 4.782 4.340 -0.002 0.000 0.262 195 Q C -0.704 175.228 176.000 -0.113 0.000 0.980 195 Q CA -0.641 55.092 55.803 -0.116 0.000 0.867 195 Q CB 1.607 30.285 28.738 -0.100 0.000 1.242 195 Q HN 0.429 nan 8.270 nan 0.000 0.453 196 L N 1.734 122.880 121.223 -0.129 0.000 2.334 196 L HA 0.429 4.767 4.340 -0.002 0.000 0.276 196 L C -0.012 176.770 176.870 -0.146 0.000 1.014 196 L CA -1.006 53.749 54.840 -0.141 0.000 0.815 196 L CB 1.591 43.544 42.059 -0.176 0.000 1.268 196 L HN 0.506 nan 8.230 nan 0.000 0.428 197 E N 2.523 122.644 120.200 -0.131 0.000 2.344 197 E HA 0.284 4.633 4.350 -0.002 0.000 0.270 197 E C -1.211 175.317 176.600 -0.120 0.000 1.021 197 E CA 0.181 56.507 56.400 -0.124 0.000 0.887 197 E CB 0.685 30.297 29.700 -0.145 0.000 0.997 197 E HN 0.368 nan 8.360 nan 0.000 0.429 198 L N 4.416 125.574 121.223 -0.108 0.000 2.295 198 L HA 0.255 4.594 4.340 -0.002 0.000 0.281 198 L C -0.345 176.577 176.870 0.087 0.000 1.018 198 L CA -0.944 53.797 54.840 -0.164 0.000 0.841 198 L CB 1.281 43.175 42.059 -0.276 0.000 1.218 198 L HN 0.539 nan 8.230 nan 0.000 0.424 199 D N 3.226 123.798 120.400 0.287 0.000 2.389 199 D HA 0.083 4.722 4.640 -0.002 0.000 0.263 199 D C 0.450 176.987 176.300 0.395 0.000 1.255 199 D CA 0.108 54.321 54.000 0.355 0.000 0.914 199 D CB 1.245 42.253 40.800 0.347 0.000 1.116 199 D HN 0.281 nan 8.370 nan 0.000 0.502 200 V N 1.582 121.669 119.914 0.290 0.000 2.909 200 V HA 0.634 4.752 4.120 -0.002 0.000 0.362 200 V C 1.009 177.199 176.094 0.161 0.000 1.356 200 V CA 0.066 62.499 62.300 0.222 0.000 1.195 200 V CB 0.234 32.191 31.823 0.223 0.000 1.256 200 V HN 0.673 nan 8.190 nan 0.000 0.567 201 G N 1.185 110.087 108.800 0.169 0.000 2.273 201 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.162 201 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.162 201 G C 0.366 175.334 174.900 0.113 0.000 1.006 201 G CA 0.181 45.344 45.100 0.105 0.000 0.704 201 G HN 0.936 nan 8.290 nan 0.000 0.487 202 F N 2.852 122.831 119.950 0.048 0.000 2.333 202 F HA 0.113 4.639 4.527 -0.002 0.000 0.300 202 F C 1.979 177.795 175.800 0.027 0.000 1.083 202 F CA 1.891 59.915 58.000 0.039 0.000 1.395 202 F CB -0.026 39.000 39.000 0.043 0.000 1.056 202 F HN 0.379 nan 8.300 nan 0.000 0.529 203 S N -1.198 114.092 115.700 -0.683 0.000 2.582 203 S HA 0.187 4.655 4.470 -0.002 0.000 0.234 203 S C 0.914 175.339 174.600 -0.292 0.000 0.961 203 S CA 0.221 58.014 58.200 -0.680 0.000 0.953 203 S CB -0.730 62.112 63.200 -0.597 0.000 0.800 203 S HN 0.570 nan 8.310 nan 0.000 0.471 204 T N -4.816 109.631 114.554 -0.178 0.000 3.092 204 T HA 0.516 4.865 4.350 -0.002 0.000 0.273 204 T C 1.444 176.107 174.700 -0.062 0.000 0.898 204 T CA 0.477 62.517 62.100 -0.101 0.000 0.868 204 T CB 0.025 68.853 68.868 -0.068 0.000 1.228 204 T HN 1.157 nan 8.240 nan 0.000 0.555 205 G N 1.362 110.133 108.800 -0.048 0.000 2.176 205 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.253 205 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.253 205 G C 1.123 176.033 174.900 0.016 0.000 0.979 205 G CA 0.258 45.353 45.100 -0.008 0.000 0.641 205 G HN 1.317 nan 8.290 nan 0.000 0.530 206 A N 0.876 123.704 122.820 0.012 0.000 2.216 206 A HA 0.259 4.577 4.320 -0.002 0.000 0.214 206 A C 1.910 179.525 177.584 0.050 0.000 1.160 206 A CA 1.992 54.044 52.037 0.024 0.000 0.725 206 A CB -0.289 18.716 19.000 0.009 0.000 0.784 206 A HN 0.783 nan 8.150 nan 0.000 0.472 207 D N -0.976 119.469 120.400 0.076 0.000 2.340 207 D HA -0.031 4.608 4.640 -0.002 0.000 0.220 207 D C 0.017 176.375 176.300 0.098 0.000 1.039 207 D CA 0.206 54.268 54.000 0.104 0.000 0.866 207 D CB -0.158 40.730 40.800 0.148 0.000 0.913 207 D HN 0.241 nan 8.370 nan 0.000 0.523 208 Q N 1.198 121.046 119.800 0.081 0.000 2.456 208 Q HA 0.335 4.673 4.340 -0.002 0.000 0.234 208 Q C 0.008 176.060 176.000 0.086 0.000 1.061 208 Q CA -0.212 55.639 55.803 0.080 0.000 0.896 208 Q CB 1.551 30.328 28.738 0.064 0.000 1.233 208 Q HN 0.350 nan 8.270 nan 0.000 0.506 209 L N 1.986 123.266 121.223 0.095 0.000 2.371 209 L HA 0.333 4.672 4.340 -0.002 0.000 0.272 209 L C 0.218 177.188 176.870 0.167 0.000 1.124 209 L CA -0.578 54.325 54.840 0.104 0.000 0.816 209 L CB 0.240 42.341 42.059 0.070 0.000 1.129 209 L HN 0.363 nan 8.230 nan 0.000 0.448 210 F N 4.475 124.423 119.950 -0.003 0.000 2.318 210 F HA 0.352 4.878 4.527 -0.002 0.000 0.356 210 F C -0.502 175.290 175.800 -0.012 0.000 1.109 210 F CA -0.787 57.210 58.000 -0.006 0.000 1.234 210 F CB 0.204 39.195 39.000 -0.015 0.000 1.545 210 F HN 0.242 nan 8.300 nan 0.000 0.534 211 L N 7.040 128.141 121.223 -0.203 0.000 2.328 211 L HA 0.228 4.567 4.340 -0.002 0.000 0.280 211 L C 0.434 177.103 176.870 -0.334 0.000 1.111 211 L CA -0.261 54.439 54.840 -0.234 0.000 0.909 211 L CB 0.553 42.555 42.059 -0.096 0.000 1.277 211 L HN 0.602 nan 8.230 nan 0.000 0.433 212 V N -0.260 119.375 119.914 -0.465 0.000 3.001 212 V HA 0.284 4.403 4.120 -0.002 0.000 0.228 212 V C 0.908 176.875 176.094 -0.211 0.000 1.204 212 V CA 0.344 62.418 62.300 -0.377 0.000 1.247 212 V CB 0.301 31.785 31.823 -0.565 0.000 1.093 212 V HN 0.607 nan 8.190 nan 0.000 0.504 213 S N 1.212 116.781 115.700 -0.219 0.000 2.687 213 S HA 0.694 5.163 4.470 -0.002 0.000 0.283 213 S C -2.860 171.669 174.600 -0.117 0.000 1.170 213 S CA -1.428 56.694 58.200 -0.130 0.000 1.008 213 S CB 0.820 63.942 63.200 -0.130 0.000 1.026 213 S HN 0.320 nan 8.310 nan 0.000 0.541 214 P HA 0.279 nan 4.420 nan 0.000 0.267 214 P C -1.074 176.147 177.300 -0.132 0.000 1.200 214 P CA -0.007 63.062 63.100 -0.052 0.000 0.772 214 P CB 0.262 31.955 31.700 -0.011 0.000 0.855 215 L N 1.476 122.612 121.223 -0.145 0.000 2.370 215 L HA 0.446 4.785 4.340 -0.002 0.000 0.266 215 L C 0.121 176.829 176.870 -0.270 0.000 1.002 215 L CA -0.587 54.147 54.840 -0.176 0.000 0.818 215 L CB 2.148 44.133 42.059 -0.125 0.000 1.325 215 L HN 0.175 nan 8.230 nan 0.000 0.418 216 T N 3.519 117.900 114.554 -0.287 0.000 2.753 216 T HA 0.421 4.769 4.350 -0.002 0.000 0.297 216 T C 0.099 174.589 174.700 -0.351 0.000 0.981 216 T CA -0.407 61.464 62.100 -0.381 0.000 0.956 216 T CB 0.250 68.934 68.868 -0.307 0.000 0.936 216 T HN 0.129 nan 8.240 nan 0.000 0.463 217 I N 3.070 123.311 120.570 -0.549 0.000 2.496 217 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 217 I C 0.466 176.327 176.117 -0.427 0.000 1.080 217 I CA -0.658 60.307 61.300 -0.559 0.000 1.404 217 I CB 0.140 37.543 38.000 -0.994 0.000 1.403 217 I HN 0.639 nan 8.210 nan 0.000 0.539 218 C N 5.822 125.008 119.300 -0.191 0.000 2.379 218 C HA 0.419 4.878 4.460 -0.002 0.000 0.323 218 C C 0.158 175.173 174.990 0.041 0.000 1.262 218 C CA -0.564 58.407 59.018 -0.077 0.000 1.581 218 C CB 0.745 28.442 27.740 -0.073 0.000 2.221 218 C HN 0.797 nan 8.230 nan 0.000 0.497 219 H N 1.340 120.420 119.070 0.018 0.000 2.685 219 H HA 0.572 5.127 4.556 -0.002 0.000 0.307 219 H C -0.789 174.573 175.328 0.058 0.000 1.017 219 H CA -0.275 55.820 56.048 0.077 0.000 1.237 219 H CB 0.721 30.577 29.762 0.157 0.000 1.409 219 H HN 0.461 nan 8.280 nan 0.000 0.488 220 V N 7.446 127.108 119.914 -0.420 0.000 2.521 220 V HA 0.050 4.168 4.120 -0.002 0.000 0.286 220 V C 0.680 176.519 176.094 -0.425 0.000 1.034 220 V CA -0.072 62.041 62.300 -0.311 0.000 1.045 220 V CB 0.265 31.982 31.823 -0.177 0.000 0.974 220 V HN 0.745 nan 8.190 nan 0.000 0.480 221 I N 6.407 126.876 120.570 -0.169 0.000 2.308 221 I HA 0.313 4.482 4.170 -0.002 0.000 0.293 221 I C -0.007 176.155 176.117 0.076 0.000 1.078 221 I CA -0.112 61.197 61.300 0.015 0.000 1.292 221 I CB 0.478 38.559 38.000 0.136 0.000 1.423 221 I HN 0.802 nan 8.210 nan 0.000 0.493 222 D N 4.781 125.224 120.400 0.072 0.000 2.801 222 D HA 0.427 5.066 4.640 -0.002 0.000 0.277 222 D C 0.853 177.090 176.300 -0.105 0.000 1.125 222 D CA -0.611 53.419 54.000 0.050 0.000 1.102 222 D CB 0.748 41.528 40.800 -0.033 0.000 1.400 222 D HN 0.248 nan 8.370 nan 0.000 0.601 223 A N -0.504 122.050 122.820 -0.443 0.000 2.024 223 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 223 A C 1.720 178.992 177.584 -0.520 0.000 1.164 223 A CA 1.511 52.926 52.037 -1.038 0.000 0.643 223 A CB -0.733 17.856 19.000 -0.685 0.000 0.806 223 A HN 0.490 nan 8.150 nan 0.000 0.451 224 K N -0.153 120.114 120.400 -0.222 0.000 2.426 224 K HA 0.094 4.413 4.320 -0.002 0.000 0.193 224 K C 0.671 177.267 176.600 -0.007 0.000 1.028 224 K CA 0.264 56.496 56.287 -0.092 0.000 1.047 224 K CB 0.152 32.632 32.500 -0.035 0.000 0.821 224 K HN 0.350 nan 8.250 nan 0.000 0.513 225 S N 1.235 116.963 115.700 0.045 0.000 2.565 225 S HA 0.153 4.622 4.470 -0.002 0.000 0.274 225 S C -1.979 172.681 174.600 0.099 0.000 1.309 225 S CA -1.658 56.645 58.200 0.172 0.000 1.043 225 S CB 0.949 64.357 63.200 0.348 0.000 0.939 225 S HN -0.116 nan 8.310 nan 0.000 0.504 226 P HA 0.028 nan 4.420 nan 0.000 0.225 226 P C 0.147 177.316 177.300 -0.218 0.000 1.148 226 P CA 0.878 63.837 63.100 -0.234 0.000 0.779 226 P CB 0.024 31.422 31.700 -0.503 0.000 0.780 227 F N -3.336 116.668 119.950 0.091 0.000 2.660 227 F HA 0.152 4.677 4.527 -0.002 0.000 0.302 227 F C 1.871 177.782 175.800 0.186 0.000 1.103 227 F CA -0.782 57.272 58.000 0.089 0.000 1.340 227 F CB -1.138 37.905 39.000 0.071 0.000 1.048 227 F HN -0.113 nan 8.300 nan 0.000 0.551 228 Y N 1.377 121.795 120.300 0.198 0.000 2.139 228 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 228 Y C 1.685 177.678 175.900 0.155 0.000 1.179 228 Y CA 1.964 60.154 58.100 0.150 0.000 1.161 228 Y CB -0.309 38.205 38.460 0.091 0.000 0.970 228 Y HN 0.048 nan 8.280 nan 0.000 0.511 229 D N -0.230 120.213 120.400 0.071 0.000 2.463 229 D HA 0.091 4.730 4.640 -0.002 0.000 0.224 229 D C -0.902 175.449 176.300 0.085 0.000 1.174 229 D CA -0.146 53.831 54.000 -0.037 0.000 0.829 229 D CB -0.519 40.258 40.800 -0.038 0.000 0.993 229 D HN 0.179 nan 8.370 nan 0.000 0.497 230 L N 1.504 122.847 121.223 0.199 0.000 2.313 230 L HA 0.387 4.725 4.340 -0.002 0.000 0.282 230 L C 0.025 177.019 176.870 0.207 0.000 1.092 230 L CA 0.009 54.990 54.840 0.234 0.000 0.831 230 L CB 0.836 43.096 42.059 0.335 0.000 1.159 230 L HN 0.049 nan 8.230 nan 0.000 0.442 231 S N 2.627 118.309 115.700 -0.030 0.000 2.677 231 S HA 0.347 4.816 4.470 -0.002 0.000 0.304 231 S C 0.617 174.661 174.600 -0.925 0.000 1.108 231 S CA -0.277 57.693 58.200 -0.383 0.000 0.944 231 S CB 1.334 64.403 63.200 -0.217 0.000 1.127 231 S HN 0.749 nan 8.310 nan 0.000 0.511 232 Q N 0.379 119.189 119.800 -1.649 0.000 2.096 232 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 232 Q C 2.522 178.143 176.000 -0.632 0.000 0.982 232 Q CA 2.279 57.183 55.803 -1.500 0.000 0.850 232 Q CB -0.556 27.289 28.738 -1.489 0.000 0.901 232 Q HN 0.840 nan 8.270 nan 0.000 0.422 233 R N 0.435 120.659 120.500 -0.460 0.000 2.070 233 R HA -0.130 4.209 4.340 -0.002 0.000 0.233 233 R C 2.321 178.522 176.300 -0.166 0.000 1.137 233 R CA 2.030 57.980 56.100 -0.250 0.000 0.945 233 R CB -1.984 28.205 30.300 -0.184 0.000 0.845 233 R HN 0.668 nan 8.270 nan 0.000 0.430 234 S N 0.360 115.977 115.700 -0.139 0.000 2.419 234 S HA -0.162 4.307 4.470 -0.002 0.000 0.235 234 S C 2.238 176.838 174.600 0.001 0.000 1.019 234 S CA 1.711 59.885 58.200 -0.043 0.000 0.982 234 S CB -0.298 62.903 63.200 0.002 0.000 0.789 234 S HN 0.501 nan 8.310 nan 0.000 0.490 235 M N 1.104 120.684 119.600 -0.032 0.000 2.202 235 M HA -0.137 4.341 4.480 -0.002 0.000 0.262 235 M C 2.410 178.705 176.300 -0.009 0.000 1.063 235 M CA 1.516 56.845 55.300 0.049 0.000 1.097 235 M CB -0.828 31.790 32.600 0.029 0.000 1.382 235 M HN 0.513 nan 8.290 nan 0.000 0.413 236 Q N -0.821 118.945 119.800 -0.056 0.000 2.291 236 Q HA -0.117 4.221 4.340 -0.002 0.000 0.206 236 Q C 1.504 177.480 176.000 -0.041 0.000 0.976 236 Q CA 1.858 57.627 55.803 -0.057 0.000 0.875 236 Q CB -0.004 28.691 28.738 -0.072 0.000 0.927 236 Q HN 0.638 nan 8.270 nan 0.000 0.450 237 T N -4.227 110.314 114.554 -0.021 0.000 3.043 237 T HA 0.179 4.527 4.350 -0.002 0.000 0.272 237 T C 0.237 174.945 174.700 0.014 0.000 0.990 237 T CA -0.382 61.713 62.100 -0.009 0.000 0.897 237 T CB 0.444 69.310 68.868 -0.003 0.000 1.111 237 T HN -0.068 nan 8.240 nan 0.000 0.529 238 E N 1.753 121.977 120.200 0.040 0.000 2.374 238 E HA 0.433 4.782 4.350 -0.002 0.000 0.260 238 E C -0.489 176.106 176.600 -0.009 0.000 1.101 238 E CA -0.186 56.278 56.400 0.106 0.000 0.907 238 E CB 0.837 30.720 29.700 0.304 0.000 1.014 238 E HN 0.386 nan 8.360 nan 0.000 0.427 239 Q N 2.756 122.587 119.800 0.051 0.000 2.294 239 Q HA 0.472 4.811 4.340 -0.002 0.000 0.264 239 Q C -1.777 174.275 176.000 0.087 0.000 0.992 239 Q CA -0.594 55.181 55.803 -0.046 0.000 0.747 239 Q CB 0.490 29.232 28.738 0.006 0.000 1.262 239 Q HN 0.470 nan 8.270 nan 0.000 0.452 240 F N -0.217 119.788 119.950 0.092 0.000 2.779 240 F HA 0.709 5.235 4.527 -0.002 0.000 0.316 240 F C -1.553 174.311 175.800 0.107 0.000 1.164 240 F CA -1.108 56.951 58.000 0.098 0.000 0.924 240 F CB 1.496 40.592 39.000 0.160 0.000 1.348 240 F HN 0.337 nan 8.300 nan 0.000 0.467 241 E N 1.151 121.635 120.200 0.474 0.000 2.294 241 E HA 0.539 4.888 4.350 -0.002 0.000 0.272 241 E C -2.114 174.677 176.600 0.318 0.000 0.896 241 E CA -0.759 55.842 56.400 0.334 0.000 0.802 241 E CB 2.456 32.259 29.700 0.173 0.000 1.267 241 E HN 0.661 nan 8.360 nan 0.000 0.406 242 V N 4.692 124.823 119.914 0.361 0.000 2.408 242 V HA 0.216 4.335 4.120 -0.002 0.000 0.267 242 V C -0.012 176.149 176.094 0.113 0.000 1.047 242 V CA -0.466 61.981 62.300 0.244 0.000 0.937 242 V CB 1.143 33.158 31.823 0.320 0.000 0.999 242 V HN 0.447 nan 8.190 nan 0.000 0.472 243 V N 6.347 126.286 119.914 0.042 0.000 2.427 243 V HA 0.436 4.555 4.120 -0.002 0.000 0.286 243 V C -0.004 176.048 176.094 -0.069 0.000 1.034 243 V CA -0.481 61.799 62.300 -0.033 0.000 0.893 243 V CB 1.861 33.694 31.823 0.017 0.000 0.982 243 V HN 0.592 nan 8.190 nan 0.000 0.452 244 V N 6.570 126.372 119.914 -0.187 0.000 2.459 244 V HA 0.547 4.666 4.120 -0.002 0.000 0.295 244 V C -0.305 175.724 176.094 -0.108 0.000 1.029 244 V CA -0.412 61.787 62.300 -0.169 0.000 0.874 244 V CB 1.748 33.325 31.823 -0.409 0.000 0.985 244 V HN 0.693 nan 8.190 nan 0.000 0.438 245 I N 5.853 126.451 120.570 0.047 0.000 2.410 245 I HA 0.460 4.629 4.170 -0.002 0.000 0.286 245 I C -1.042 175.186 176.117 0.185 0.000 1.009 245 I CA -0.584 60.772 61.300 0.093 0.000 1.111 245 I CB 1.820 39.861 38.000 0.068 0.000 1.262 245 I HN 0.363 nan 8.210 nan 0.000 0.443 246 L N 7.135 128.506 121.223 0.247 0.000 2.333 246 L HA 0.579 4.918 4.340 -0.002 0.000 0.280 246 L C -0.702 176.266 176.870 0.164 0.000 1.004 246 L CA 0.012 54.999 54.840 0.245 0.000 0.820 246 L CB 1.422 43.683 42.059 0.337 0.000 1.247 246 L HN 0.539 nan 8.230 nan 0.000 0.416 247 E N 2.999 123.274 120.200 0.125 0.000 2.256 247 E HA 0.820 5.169 4.350 -0.002 0.000 0.267 247 E C -0.756 175.892 176.600 0.080 0.000 0.892 247 E CA -0.934 55.522 56.400 0.093 0.000 0.775 247 E CB 2.248 31.997 29.700 0.082 0.000 1.207 247 E HN 0.817 nan 8.360 nan 0.000 0.420 248 G N 1.162 110.002 108.800 0.066 0.000 2.649 248 G HA2 0.628 4.587 3.960 -0.002 0.000 0.290 248 G HA3 0.628 4.587 3.960 -0.002 0.000 0.290 248 G C -1.400 173.532 174.900 0.053 0.000 1.426 248 G CA -0.640 44.495 45.100 0.059 0.000 0.794 248 G HN 0.382 nan 8.290 nan 0.000 0.483 249 I N 0.459 121.061 120.570 0.054 0.000 2.465 249 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 249 I C -0.213 175.938 176.117 0.055 0.000 1.014 249 I CA -1.054 60.276 61.300 0.051 0.000 1.093 249 I CB 2.386 40.416 38.000 0.049 0.000 1.267 249 I HN 0.113 nan 8.210 nan 0.000 0.431 250 V N 6.319 126.265 119.914 0.053 0.000 2.415 250 V HA -0.012 4.107 4.120 -0.002 0.000 0.267 250 V C 1.307 177.440 176.094 0.065 0.000 1.042 250 V CA 0.268 62.607 62.300 0.065 0.000 1.000 250 V CB 0.685 32.541 31.823 0.056 0.000 1.015 250 V HN 0.876 nan 8.190 nan 0.000 0.478 251 E N 3.566 123.815 120.200 0.083 0.000 2.048 251 E HA -0.250 4.099 4.350 -0.002 0.000 0.202 251 E C 1.891 178.498 176.600 0.012 0.000 1.021 251 E CA 2.333 58.762 56.400 0.048 0.000 0.825 251 E CB -0.024 29.707 29.700 0.051 0.000 0.756 251 E HN 0.848 nan 8.360 nan 0.000 0.454 252 T N -0.501 114.053 114.554 -0.000 0.000 2.653 252 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 252 T C 1.986 176.683 174.700 -0.005 0.000 1.035 252 T CA 2.287 64.370 62.100 -0.028 0.000 1.154 252 T CB -0.586 68.277 68.868 -0.009 0.000 0.862 252 T HN 0.501 nan 8.240 nan 0.000 0.441 253 T N -2.122 112.443 114.554 0.018 0.000 3.014 253 T HA 0.436 4.785 4.350 -0.002 0.000 0.250 253 T C 1.765 176.481 174.700 0.025 0.000 1.060 253 T CA 0.818 62.930 62.100 0.019 0.000 1.040 253 T CB 0.127 69.012 68.868 0.028 0.000 0.971 253 T HN 0.591 nan 8.240 nan 0.000 0.497 254 G N 2.058 110.875 108.800 0.029 0.000 2.153 254 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.252 254 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.252 254 G C 0.035 174.957 174.900 0.037 0.000 0.994 254 G CA 0.266 45.386 45.100 0.032 0.000 0.698 254 G HN 0.493 nan 8.290 nan 0.000 0.521 255 M N 1.300 120.923 119.600 0.038 0.000 2.180 255 M HA 0.329 4.807 4.480 -0.002 0.000 0.358 255 M C 0.551 176.875 176.300 0.040 0.000 1.233 255 M CA 0.072 55.395 55.300 0.039 0.000 1.114 255 M CB 0.839 33.461 32.600 0.036 0.000 1.594 255 M HN 0.054 nan 8.290 nan 0.000 0.467 256 T N 3.839 118.417 114.554 0.041 0.000 2.761 256 T HA 0.404 4.753 4.350 -0.002 0.000 0.296 256 T C 0.121 174.846 174.700 0.041 0.000 0.934 256 T CA -0.492 61.633 62.100 0.043 0.000 1.091 256 T CB 0.009 68.903 68.868 0.044 0.000 0.896 256 T HN 0.842 nan 8.240 nan 0.000 0.515 257 C N 3.124 122.449 119.300 0.042 0.000 2.771 257 C HA 0.895 5.354 4.460 -0.002 0.000 0.333 257 C C -0.640 174.382 174.990 0.052 0.000 1.267 257 C CA -1.070 57.972 59.018 0.040 0.000 1.721 257 C CB 1.149 28.909 27.740 0.032 0.000 2.222 257 C HN 0.904 nan 8.230 nan 0.000 0.485 258 Q N 1.001 120.834 119.800 0.055 0.000 2.315 258 Q HA 0.674 5.013 4.340 -0.002 0.000 0.273 258 Q C -1.441 174.613 176.000 0.090 0.000 1.053 258 Q CA -0.345 55.503 55.803 0.075 0.000 0.817 258 Q CB 2.145 30.922 28.738 0.065 0.000 1.326 258 Q HN 1.298 nan 8.270 nan 0.000 0.423 259 A N 3.651 126.559 122.820 0.147 0.000 2.365 259 A HA 0.871 5.189 4.320 -0.002 0.000 0.318 259 A C -1.155 176.585 177.584 0.260 0.000 1.091 259 A CA -0.692 51.476 52.037 0.218 0.000 0.763 259 A CB 1.483 20.643 19.000 0.267 0.000 1.248 259 A HN 0.832 nan 8.150 nan 0.000 0.442 260 R N 0.138 120.721 120.500 0.138 0.000 2.795 260 R HA 0.829 5.168 4.340 -0.002 0.000 0.275 260 R C -0.723 175.382 176.300 -0.326 0.000 0.981 260 R CA -0.560 55.486 56.100 -0.090 0.000 0.917 260 R CB 2.507 32.763 30.300 -0.073 0.000 1.202 260 R HN 0.736 nan 8.270 nan 0.000 0.469 261 T N -0.707 113.465 114.554 -0.638 0.000 2.754 261 T HA 0.565 4.913 4.350 -0.002 0.000 0.296 261 T C -1.608 172.743 174.700 -0.582 0.000 1.205 261 T CA -0.499 61.184 62.100 -0.695 0.000 1.009 261 T CB 1.788 69.991 68.868 -1.107 0.000 1.368 261 T HN 0.500 nan 8.240 nan 0.000 0.509 262 S N 0.220 115.547 115.700 -0.622 0.000 2.556 262 S HA 0.744 5.213 4.470 -0.002 0.000 0.271 262 S C -2.316 171.916 174.600 -0.612 0.000 1.135 262 S CA -0.524 57.408 58.200 -0.447 0.000 0.858 262 S CB 1.164 64.241 63.200 -0.204 0.000 1.114 262 S HN 0.617 nan 8.310 nan 0.000 0.468 263 Y N 2.029 122.314 120.300 -0.024 0.000 2.327 263 Y HA 0.388 4.937 4.550 -0.002 0.000 0.325 263 Y C 0.889 176.851 175.900 0.104 0.000 0.999 263 Y CA -0.750 57.378 58.100 0.046 0.000 1.195 263 Y CB 1.951 40.451 38.460 0.067 0.000 1.132 263 Y HN 0.805 nan 8.280 nan 0.000 0.455 264 T N -2.022 112.626 114.554 0.156 0.000 2.788 264 T HA 0.064 4.413 4.350 -0.002 0.000 0.280 264 T C 1.289 175.929 174.700 -0.100 0.000 0.984 264 T CA -0.560 61.550 62.100 0.016 0.000 0.972 264 T CB 1.049 69.898 68.868 -0.032 0.000 1.039 264 T HN 0.714 nan 8.240 nan 0.000 0.530 265 E N 1.445 121.325 120.200 -0.534 0.000 2.171 265 E HA -0.254 4.094 4.350 -0.002 0.000 0.197 265 E C 1.187 177.666 176.600 -0.202 0.000 0.997 265 E CA 1.896 57.875 56.400 -0.702 0.000 0.810 265 E CB -0.672 28.462 29.700 -0.943 0.000 0.738 265 E HN 0.868 nan 8.360 nan 0.000 0.467 266 D N 0.995 121.317 120.400 -0.130 0.000 2.347 266 D HA -0.112 4.527 4.640 -0.002 0.000 0.215 266 D C 0.811 177.107 176.300 -0.006 0.000 0.976 266 D CA 0.452 54.416 54.000 -0.059 0.000 0.884 266 D CB -0.344 40.429 40.800 -0.044 0.000 0.915 266 D HN 0.445 nan 8.370 nan 0.000 0.526 267 E N 0.046 120.291 120.200 0.074 0.000 2.465 267 E HA 0.182 4.531 4.350 -0.002 0.000 0.195 267 E C -0.380 176.326 176.600 0.177 0.000 1.028 267 E CA -0.151 56.383 56.400 0.222 0.000 0.899 267 E CB 1.333 31.247 29.700 0.355 0.000 1.032 267 E HN 0.048 nan 8.360 nan 0.000 0.468 268 V N 2.560 122.511 119.914 0.061 0.000 2.357 268 V HA 0.255 4.373 4.120 -0.002 0.000 0.284 268 V C -0.329 175.721 176.094 -0.073 0.000 1.018 268 V CA -0.593 61.718 62.300 0.017 0.000 0.841 268 V CB 1.263 33.157 31.823 0.118 0.000 0.991 268 V HN 0.191 nan 8.190 nan 0.000 0.437 269 L N 4.703 125.808 121.223 -0.196 0.000 2.255 269 L HA 0.402 4.741 4.340 -0.002 0.000 0.289 269 L C -0.080 176.704 176.870 -0.143 0.000 1.046 269 L CA -0.241 54.415 54.840 -0.306 0.000 0.816 269 L CB 0.866 42.469 42.059 -0.760 0.000 1.197 269 L HN 0.643 nan 8.230 nan 0.000 0.427 270 W N 4.684 125.882 121.300 -0.170 0.000 2.253 270 W HA 0.257 4.916 4.660 -0.002 0.000 0.322 270 W C 0.913 177.427 176.519 -0.008 0.000 1.342 270 W CA 0.952 58.245 57.345 -0.088 0.000 1.218 270 W CB 1.326 30.742 29.460 -0.073 0.000 1.205 270 W HN 0.790 nan 8.180 nan 0.000 0.551 271 G N 3.260 111.923 108.800 -0.229 0.000 2.160 271 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 271 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 271 G C -0.093 174.773 174.900 -0.057 0.000 1.022 271 G CA 0.014 45.067 45.100 -0.079 0.000 0.741 271 G HN 0.786 nan 8.290 nan 0.000 0.508 272 H N -0.928 117.952 119.070 -0.316 0.000 2.710 272 H HA 0.715 5.270 4.556 -0.002 0.000 0.361 272 H C 0.168 175.174 175.328 -0.536 0.000 1.175 272 H CA -0.757 55.044 56.048 -0.411 0.000 1.206 272 H CB 2.006 31.545 29.762 -0.371 0.000 1.750 272 H HN 0.317 nan 8.280 nan 0.000 0.553 273 R N 1.639 121.728 120.500 -0.685 0.000 2.651 273 R HA 0.255 4.594 4.340 -0.002 0.000 0.278 273 R C -1.503 174.350 176.300 -0.744 0.000 1.010 273 R CA -0.600 55.069 56.100 -0.719 0.000 0.896 273 R CB 1.455 31.220 30.300 -0.892 0.000 1.211 273 R HN 0.300 nan 8.270 nan 0.000 0.456 274 F N 2.335 122.102 119.950 -0.304 0.000 2.410 274 F HA 0.321 4.847 4.527 -0.002 0.000 0.334 274 F C 0.327 176.105 175.800 -0.036 0.000 1.134 274 F CA 0.134 58.062 58.000 -0.121 0.000 1.227 274 F CB 0.601 39.554 39.000 -0.078 0.000 1.194 274 F HN 0.342 nan 8.300 nan 0.000 0.571 275 F N 3.204 123.372 119.950 0.364 0.000 2.382 275 F HA 0.297 4.822 4.527 -0.002 0.000 0.331 275 F C -1.587 174.327 175.800 0.190 0.000 1.121 275 F CA -1.634 56.563 58.000 0.328 0.000 1.183 275 F CB 0.272 39.421 39.000 0.249 0.000 1.207 275 F HN 0.234 nan 8.300 nan 0.000 0.555 276 P HA 0.099 nan 4.420 nan 0.000 0.274 276 P C 0.053 177.431 177.300 0.129 0.000 1.237 276 P CA -0.139 63.063 63.100 0.170 0.000 0.793 276 P CB 1.684 33.468 31.700 0.139 0.000 0.977 277 V N -1.622 118.313 119.914 0.036 0.000 3.562 277 V HA 0.312 4.431 4.120 -0.002 0.000 0.270 277 V C 0.914 176.998 176.094 -0.015 0.000 1.418 277 V CA 0.118 62.411 62.300 -0.011 0.000 1.033 277 V CB -0.463 31.300 31.823 -0.101 0.000 0.820 277 V HN 0.232 nan 8.190 nan 0.000 0.441 278 I N 1.510 122.085 120.570 0.009 0.000 2.396 278 I HA 0.598 4.767 4.170 -0.002 0.000 0.292 278 I C 0.087 176.268 176.117 0.107 0.000 0.999 278 I CA 0.116 61.445 61.300 0.048 0.000 1.310 278 I CB 1.609 39.623 38.000 0.023 0.000 1.404 278 I HN 0.163 nan 8.210 nan 0.000 0.496 279 S N 6.069 121.866 115.700 0.162 0.000 2.548 279 S HA 0.484 4.953 4.470 -0.002 0.000 0.276 279 S C -0.933 173.789 174.600 0.202 0.000 1.129 279 S CA -0.659 57.636 58.200 0.159 0.000 0.931 279 S CB 1.470 64.732 63.200 0.105 0.000 1.068 279 S HN 0.513 nan 8.310 nan 0.000 0.480 280 L N 4.613 125.917 121.223 0.135 0.000 2.278 280 L HA 0.476 4.814 4.340 -0.002 0.000 0.287 280 L C 0.233 177.000 176.870 -0.172 0.000 1.072 280 L CA -0.125 54.666 54.840 -0.082 0.000 0.819 280 L CB 0.303 42.320 42.059 -0.070 0.000 1.176 280 L HN 0.712 nan 8.230 nan 0.000 0.435 281 E N 3.235 123.262 120.200 -0.290 0.000 3.341 281 E HA 0.357 4.706 4.350 -0.002 0.000 0.310 281 E C -0.390 175.928 176.600 -0.470 0.000 0.616 281 E CA -0.142 56.049 56.400 -0.349 0.000 2.067 281 E CB 0.228 29.656 29.700 -0.453 0.000 2.001 281 E HN 0.544 nan 8.360 nan 0.000 0.503 282 E N -0.406 119.430 120.200 -0.606 0.000 2.149 282 E HA 0.484 4.833 4.350 -0.002 0.000 0.255 282 E C 0.615 176.855 176.600 -0.599 0.000 0.888 282 E CA -0.272 55.845 56.400 -0.471 0.000 0.742 282 E CB 0.261 29.775 29.700 -0.310 0.000 1.164 282 E HN 0.641 nan 8.360 nan 0.000 0.422 283 G N 1.125 109.664 108.800 -0.436 0.000 2.232 283 G HA2 0.018 3.977 3.960 -0.002 0.000 0.226 283 G HA3 0.018 3.977 3.960 -0.002 0.000 0.226 283 G C 0.181 174.997 174.900 -0.139 0.000 0.996 283 G CA 0.538 45.483 45.100 -0.260 0.000 0.626 283 G HN 1.894 nan 8.290 nan 0.000 0.509 284 F N -1.905 117.951 119.950 -0.158 0.000 2.773 284 F HA 0.796 5.322 4.527 -0.002 0.000 0.314 284 F C -1.229 174.416 175.800 -0.259 0.000 1.160 284 F CA -3.340 54.585 58.000 -0.125 0.000 0.920 284 F CB 0.327 39.327 39.000 0.000 0.000 1.323 284 F HN -0.030 nan 8.300 nan 0.000 0.457 285 F N 1.330 121.513 119.950 0.387 0.000 2.420 285 F HA 0.694 5.219 4.527 -0.002 0.000 0.342 285 F C 0.528 176.503 175.800 0.293 0.000 1.113 285 F CA -0.348 57.802 58.000 0.249 0.000 1.059 285 F CB 1.318 40.394 39.000 0.127 0.000 1.128 285 F HN 0.911 nan 8.300 nan 0.000 0.475 286 K N 2.139 122.778 120.400 0.400 0.000 2.138 286 K HA 0.771 5.090 4.320 -0.002 0.000 0.263 286 K C -1.116 175.570 176.600 0.143 0.000 0.965 286 K CA -0.708 55.733 56.287 0.257 0.000 0.868 286 K CB 1.460 34.133 32.500 0.289 0.000 1.083 286 K HN 0.511 nan 8.250 nan 0.000 0.443 287 V N 3.105 123.059 119.914 0.068 0.000 2.328 287 V HA 0.180 4.299 4.120 -0.002 0.000 0.278 287 V C -0.468 175.586 176.094 -0.068 0.000 1.021 287 V CA -0.788 61.473 62.300 -0.065 0.000 0.838 287 V CB 1.229 32.931 31.823 -0.201 0.000 0.999 287 V HN 0.952 nan 8.190 nan 0.000 0.447 288 D N 3.855 124.222 120.400 -0.055 0.000 2.422 288 D HA 0.145 4.783 4.640 -0.002 0.000 0.227 288 D C 0.595 176.892 176.300 -0.005 0.000 1.190 288 D CA -0.150 53.861 54.000 0.019 0.000 0.905 288 D CB 0.510 41.334 40.800 0.041 0.000 1.034 288 D HN 0.522 nan 8.370 nan 0.000 0.507 289 Y N 1.302 121.652 120.300 0.083 0.000 2.639 289 Y HA -0.154 4.395 4.550 -0.002 0.000 0.297 289 Y C 2.569 178.549 175.900 0.133 0.000 1.151 289 Y CA 0.928 59.090 58.100 0.103 0.000 1.335 289 Y CB -0.035 38.426 38.460 0.001 0.000 0.994 289 Y HN 0.416 nan 8.280 nan 0.000 0.548 290 S N -0.986 114.840 115.700 0.210 0.000 2.453 290 S HA -0.131 4.337 4.470 -0.002 0.000 0.231 290 S C 1.512 176.210 174.600 0.162 0.000 1.005 290 S CA 0.709 59.010 58.200 0.168 0.000 0.949 290 S CB -0.041 63.218 63.200 0.098 0.000 0.774 290 S HN 0.366 nan 8.310 nan 0.000 0.510 291 Q N -0.337 119.550 119.800 0.144 0.000 2.319 291 Q HA 0.315 4.654 4.340 -0.002 0.000 0.202 291 Q C 1.117 177.252 176.000 0.225 0.000 0.896 291 Q CA -0.136 55.754 55.803 0.144 0.000 0.942 291 Q CB -0.528 28.267 28.738 0.096 0.000 1.083 291 Q HN 0.631 nan 8.270 nan 0.000 0.510 292 F N 1.758 121.739 119.950 0.051 0.000 2.063 292 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 292 F C 1.973 177.764 175.800 -0.014 0.000 1.109 292 F CA 1.904 59.862 58.000 -0.070 0.000 1.212 292 F CB 0.182 39.064 39.000 -0.196 0.000 0.973 292 F HN 0.267 nan 8.300 nan 0.000 0.480 293 H N -0.794 118.549 119.070 0.455 0.000 2.563 293 H HA 0.373 4.928 4.556 -0.002 0.000 0.264 293 H C 0.888 176.465 175.328 0.415 0.000 0.957 293 H CA 0.505 56.810 56.048 0.429 0.000 1.173 293 H CB -0.621 29.354 29.762 0.356 0.000 1.420 293 H HN 0.180 nan 8.280 nan 0.000 0.551 294 A N 2.033 125.152 122.820 0.498 0.000 2.440 294 A HA 0.378 4.697 4.320 -0.002 0.000 0.251 294 A C 0.776 178.709 177.584 0.581 0.000 1.089 294 A CA 0.221 52.569 52.037 0.517 0.000 0.779 294 A CB 0.065 19.320 19.000 0.426 0.000 1.022 294 A HN 0.370 nan 8.150 nan 0.000 0.492 295 T N -0.644 114.172 114.554 0.436 0.000 2.883 295 T HA 0.794 5.142 4.350 -0.002 0.000 0.296 295 T C -0.597 174.207 174.700 0.173 0.000 1.117 295 T CA -0.557 61.597 62.100 0.090 0.000 1.006 295 T CB 1.282 70.053 68.868 -0.161 0.000 1.191 295 T HN 1.343 nan 8.240 nan 0.000 0.508 296 F N -1.321 118.425 119.950 -0.340 0.000 2.626 296 F HA 0.805 5.331 4.527 -0.002 0.000 0.311 296 F C -0.473 174.935 175.800 -0.654 0.000 1.088 296 F CA -1.345 56.407 58.000 -0.412 0.000 0.949 296 F CB 1.126 39.867 39.000 -0.432 0.000 1.322 296 F HN 0.626 nan 8.300 nan 0.000 0.461 297 E N 1.485 121.365 120.200 -0.534 0.000 2.373 297 E HA 0.499 4.848 4.350 -0.002 0.000 0.267 297 E C -0.790 175.668 176.600 -0.236 0.000 1.032 297 E CA -0.627 55.449 56.400 -0.540 0.000 0.889 297 E CB 1.865 31.384 29.700 -0.302 0.000 0.984 297 E HN 0.623 nan 8.360 nan 0.000 0.425 298 V N 0.010 119.776 119.914 -0.246 0.000 3.007 298 V HA 0.470 4.589 4.120 -0.002 0.000 0.311 298 V C -2.716 173.325 176.094 -0.088 0.000 1.120 298 V CA -2.938 59.279 62.300 -0.138 0.000 0.980 298 V CB 1.441 33.131 31.823 -0.221 0.000 1.033 298 V HN 0.460 nan 8.190 nan 0.000 0.429 299 P HA 0.313 nan 4.420 nan 0.000 0.258 299 P C -0.455 176.830 177.300 -0.024 0.000 1.187 299 P CA 0.796 63.886 63.100 -0.017 0.000 0.767 299 P CB 0.079 31.776 31.700 -0.005 0.000 0.770 300 T N 4.628 119.185 114.554 0.005 0.000 2.971 300 T HA 0.417 4.766 4.350 -0.002 0.000 0.304 300 T C -2.554 172.218 174.700 0.119 0.000 1.038 300 T CA -1.392 60.717 62.100 0.015 0.000 1.007 300 T CB 1.203 70.027 68.868 -0.073 0.000 1.055 300 T HN 0.086 nan 8.240 nan 0.000 0.451 301 P HA 0.210 nan 4.420 nan 0.000 0.269 301 P C -1.732 175.711 177.300 0.239 0.000 1.209 301 P CA -1.240 61.945 63.100 0.142 0.000 0.776 301 P CB 0.458 32.280 31.700 0.204 0.000 0.876 302 P HA -0.049 nan 4.420 nan 0.000 0.235 302 P C -0.251 176.872 177.300 -0.295 0.000 1.177 302 P CA 0.650 63.593 63.100 -0.262 0.000 0.785 302 P CB 0.192 31.600 31.700 -0.487 0.000 0.885 303 Y N 1.425 121.781 120.300 0.094 0.000 2.379 303 Y HA 0.139 4.687 4.550 -0.002 0.000 0.337 303 Y C 1.886 177.886 175.900 0.166 0.000 1.238 303 Y CA -0.671 57.465 58.100 0.060 0.000 1.405 303 Y CB 0.122 38.609 38.460 0.045 0.000 1.310 303 Y HN -0.075 nan 8.280 nan 0.000 0.569 304 S N -0.009 115.841 115.700 0.250 0.000 2.600 304 S HA 0.105 4.574 4.470 -0.002 0.000 0.265 304 S C 0.899 175.583 174.600 0.140 0.000 1.325 304 S CA -0.761 57.566 58.200 0.212 0.000 1.002 304 S CB 1.075 64.317 63.200 0.069 0.000 0.921 304 S HN 0.519 nan 8.310 nan 0.000 0.554 305 V N 1.808 121.784 119.914 0.103 0.000 2.407 305 V HA -0.159 3.959 4.120 -0.002 0.000 0.248 305 V C 2.711 178.751 176.094 -0.090 0.000 1.055 305 V CA 2.276 64.622 62.300 0.076 0.000 1.049 305 V CB -1.084 30.854 31.823 0.192 0.000 0.662 305 V HN 1.016 nan 8.190 nan 0.000 0.455 306 K N 0.260 120.384 120.400 -0.459 0.000 2.026 306 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 306 K C 2.120 178.585 176.600 -0.225 0.000 1.048 306 K CA 1.908 57.798 56.287 -0.662 0.000 0.929 306 K CB -0.144 31.790 32.500 -0.944 0.000 0.713 306 K HN 0.574 nan 8.250 nan 0.000 0.439 307 E N 0.188 120.310 120.200 -0.132 0.000 2.153 307 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 307 E C 2.176 178.711 176.600 -0.110 0.000 0.988 307 E CA 1.239 57.587 56.400 -0.087 0.000 0.811 307 E CB 0.072 29.764 29.700 -0.014 0.000 0.746 307 E HN 0.458 nan 8.360 nan 0.000 0.466 308 Q N 0.400 120.168 119.800 -0.054 0.000 2.137 308 Q HA -0.091 4.248 4.340 -0.002 0.000 0.198 308 Q C 1.821 177.813 176.000 -0.015 0.000 0.960 308 Q CA 0.778 56.557 55.803 -0.040 0.000 0.847 308 Q CB 0.054 28.818 28.738 0.043 0.000 0.915 308 Q HN 0.349 nan 8.270 nan 0.000 0.448 309 E N 0.924 121.135 120.200 0.019 0.000 2.285 309 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 309 E C 0.728 177.347 176.600 0.031 0.000 0.997 309 E CA 0.635 57.068 56.400 0.055 0.000 0.845 309 E CB 0.240 30.027 29.700 0.145 0.000 0.782 309 E HN 0.376 nan 8.360 nan 0.000 0.491 310 E N 0.327 120.526 120.200 -0.000 0.000 2.548 310 E HA 0.109 4.458 4.350 -0.002 0.000 0.206 310 E C 0.409 176.986 176.600 -0.039 0.000 1.005 310 E CA -0.260 56.135 56.400 -0.008 0.000 0.951 310 E CB 0.392 30.093 29.700 0.001 0.000 1.035 310 E HN 0.227 nan 8.360 nan 0.000 0.470 311 M N 0.000 119.560 119.600 -0.066 0.000 2.572 311 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 311 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 311 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 311 M HN 0.000 nan 8.290 nan 0.000 0.411