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 3hl1_1_B DATA FIRST_RESID 2 DATA SEQUENCE PPVWTLPRLY QHFQGAIDLE LWTIPYYLTV LYSIKDPTTV PYRLIQAAVY DATA SEQUENCE QEXLHAQLVS NIANAYGYSP TLSAPEYVGT AVPHIDFDLD TPNPTSIFTP DATA SEQUENCE YSAELGPLDL TRVNTXCLIE YPEWRTQREP DLADDVTDYG SIGEFYDALR DATA SEQUENCE VGXEQLRGHV RGNQKQXDEX XXXXXXXPPL TVTESGDAGF LQALTLVDII DATA SEQUENCE VDQXXXXXXX XXXXXXXXXX XXXXXXXXXP HFQRFDFIRR XPNWPGVYTG DATA SEQUENCE VTDPPAGSPG AEAQARLIAD FAGFLDILNG XFSGGGAPPA FGVQXAKLGG DATA SEQUENCE DILSCWKLGA VPRYS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.124 63.100 0.041 0.000 0.800 2 P CB 0.000 31.718 31.700 0.031 0.000 0.726 3 P HA 0.335 nan 4.420 nan 0.000 0.274 3 P C -0.533 176.863 177.300 0.159 0.000 1.237 3 P CA -0.263 62.885 63.100 0.081 0.000 0.793 3 P CB 0.447 32.172 31.700 0.042 0.000 0.977 4 V N 1.084 121.053 119.914 0.092 0.000 2.530 4 V HA 0.111 4.231 4.120 0.000 0.000 0.282 4 V C -0.119 176.054 176.094 0.133 0.000 1.048 4 V CA -0.303 62.068 62.300 0.118 0.000 0.997 4 V CB 0.045 31.891 31.823 0.040 0.000 0.987 4 V HN 0.513 nan 8.190 nan 0.000 0.477 5 W N 2.660 123.897 121.300 -0.105 0.000 2.496 5 W HA 0.613 5.273 4.660 0.000 0.000 0.327 5 W C 0.641 177.084 176.519 -0.127 0.000 1.086 5 W CA -0.574 56.687 57.345 -0.139 0.000 1.222 5 W CB 1.575 30.926 29.460 -0.183 0.000 1.304 5 W HN 0.696 nan 8.180 nan 0.000 0.547 6 T N 0.199 114.747 114.554 -0.010 0.000 2.934 6 T HA 0.264 4.614 4.350 0.000 0.000 0.283 6 T C 0.632 175.269 174.700 -0.103 0.000 1.005 6 T CA -0.726 61.339 62.100 -0.058 0.000 1.041 6 T CB 1.342 70.146 68.868 -0.107 0.000 1.042 6 T HN 0.360 nan 8.240 nan 0.000 0.505 7 L N 2.174 123.276 121.223 -0.201 0.000 2.046 7 L HA 0.175 4.515 4.340 0.000 0.000 0.208 7 L C -0.889 175.644 176.870 -0.561 0.000 1.077 7 L CA 1.650 56.223 54.840 -0.444 0.000 0.747 7 L CB -1.347 40.343 42.059 -0.615 0.000 0.896 7 L HN 0.560 nan 8.230 nan 0.000 0.432 8 P HA -0.150 nan 4.420 nan 0.000 0.216 8 P C 1.325 178.539 177.300 -0.144 0.000 1.150 8 P CA 1.309 64.276 63.100 -0.222 0.000 0.837 8 P CB -0.134 31.497 31.700 -0.114 0.000 0.786 9 R N -0.892 119.520 120.500 -0.147 0.000 2.092 9 R HA -0.038 4.302 4.340 0.000 0.000 0.231 9 R C 2.171 178.495 176.300 0.040 0.000 1.119 9 R CA 0.774 56.812 56.100 -0.104 0.000 0.970 9 R CB -1.681 28.454 30.300 -0.276 0.000 0.864 9 R HN 0.242 nan 8.270 nan 0.000 0.440 10 L N 0.371 121.593 121.223 -0.001 0.000 2.017 10 L HA -0.186 4.154 4.340 0.000 0.000 0.208 10 L C 2.059 178.743 176.870 -0.311 0.000 1.073 10 L CA 1.761 56.544 54.840 -0.096 0.000 0.745 10 L CB -0.840 41.083 42.059 -0.226 0.000 0.894 10 L HN 0.039 nan 8.230 nan 0.000 0.432 11 Y N 0.406 120.510 120.300 -0.326 0.000 2.114 11 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 11 Y C 2.779 178.379 175.900 -0.501 0.000 1.165 11 Y CA 1.594 59.425 58.100 -0.448 0.000 1.148 11 Y CB -1.188 37.007 38.460 -0.442 0.000 0.972 11 Y HN 0.439 nan 8.280 nan 0.000 0.504 12 Q N -1.239 118.491 119.800 -0.117 0.000 2.135 12 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 12 Q C 1.892 177.805 176.000 -0.145 0.000 0.981 12 Q CA 1.774 57.504 55.803 -0.122 0.000 0.856 12 Q CB -0.299 28.365 28.738 -0.122 0.000 0.902 12 Q HN 0.634 nan 8.270 nan 0.000 0.425 13 H N -1.144 117.856 119.070 -0.118 0.000 2.436 13 H HA -0.064 4.493 4.556 0.000 0.000 0.294 13 H C 1.452 176.828 175.328 0.080 0.000 1.048 13 H CA 1.110 57.136 56.048 -0.036 0.000 1.353 13 H CB 0.056 29.796 29.762 -0.035 0.000 1.414 13 H HN 0.158 nan 8.280 nan 0.000 0.536 14 F N 0.768 120.799 119.950 0.135 0.000 2.095 14 F HA -0.205 4.323 4.527 0.000 0.000 0.298 14 F C 2.633 178.491 175.800 0.096 0.000 1.104 14 F CA 1.340 59.395 58.000 0.092 0.000 1.232 14 F CB -0.871 38.170 39.000 0.068 0.000 0.987 14 F HN 0.148 nan 8.300 nan 0.000 0.475 15 Q N 0.505 120.455 119.800 0.250 0.000 2.135 15 Q HA -0.097 4.244 4.340 0.000 0.000 0.204 15 Q C 2.428 178.527 176.000 0.165 0.000 0.981 15 Q CA 1.973 57.926 55.803 0.251 0.000 0.856 15 Q CB -1.057 27.809 28.738 0.213 0.000 0.902 15 Q HN 0.372 nan 8.270 nan 0.000 0.425 16 G N -0.437 108.402 108.800 0.065 0.000 2.408 16 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 16 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 16 G C 1.463 176.281 174.900 -0.137 0.000 1.150 16 G CA 0.854 45.907 45.100 -0.077 0.000 0.776 16 G HN 0.517 nan 8.290 nan 0.000 0.542 17 A N 0.715 123.413 122.820 -0.202 0.000 1.877 17 A HA 0.019 4.339 4.320 0.000 0.000 0.216 17 A C 2.376 179.912 177.584 -0.081 0.000 1.186 17 A CA 1.405 53.170 52.037 -0.452 0.000 0.620 17 A CB -0.451 18.415 19.000 -0.224 0.000 0.822 17 A HN 0.360 nan 8.150 nan 0.000 0.443 18 I N -0.482 120.133 120.570 0.075 0.000 2.394 18 I HA -0.206 3.964 4.170 0.000 0.000 0.251 18 I C 1.564 177.786 176.117 0.175 0.000 1.136 18 I CA 1.446 62.832 61.300 0.142 0.000 1.425 18 I CB -0.164 37.930 38.000 0.157 0.000 1.079 18 I HN 0.264 nan 8.210 nan 0.000 0.425 19 D N 0.341 120.843 120.400 0.170 0.000 2.117 19 D HA -0.199 4.441 4.640 0.000 0.000 0.197 19 D C 1.913 178.342 176.300 0.214 0.000 0.987 19 D CA 1.125 55.248 54.000 0.205 0.000 0.829 19 D CB -0.240 40.694 40.800 0.223 0.000 0.961 19 D HN 0.259 nan 8.370 nan 0.000 0.460 20 L N 1.169 122.478 121.223 0.142 0.000 2.072 20 L HA -0.093 4.248 4.340 0.000 0.000 0.205 20 L C 1.863 178.858 176.870 0.208 0.000 1.079 20 L CA 1.662 56.576 54.840 0.124 0.000 0.752 20 L CB -0.408 41.627 42.059 -0.041 0.000 0.906 20 L HN -0.160 nan 8.230 nan 0.000 0.436 21 E N -0.163 120.143 120.200 0.177 0.000 2.051 21 E HA -0.246 4.105 4.350 0.000 0.000 0.192 21 E C 2.219 178.948 176.600 0.215 0.000 0.991 21 E CA 1.547 58.075 56.400 0.214 0.000 0.799 21 E CB -0.717 29.127 29.700 0.240 0.000 0.748 21 E HN 0.446 nan 8.360 nan 0.000 0.449 22 L N 0.030 121.401 121.223 0.248 0.000 2.046 22 L HA -0.136 4.204 4.340 0.000 0.000 0.208 22 L C 2.232 179.267 176.870 0.274 0.000 1.077 22 L CA 1.716 56.717 54.840 0.267 0.000 0.747 22 L CB -0.710 41.519 42.059 0.283 0.000 0.896 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 W N 0.382 121.752 121.300 0.116 0.000 2.321 23 W HA -0.339 4.321 4.660 0.000 0.000 0.306 23 W C 2.660 179.270 176.519 0.151 0.000 1.217 23 W CA 3.067 60.486 57.345 0.124 0.000 1.257 23 W CB -0.484 28.991 29.460 0.025 0.000 1.145 23 W HN 0.429 nan 8.180 nan 0.000 0.509 24 T N -1.636 113.053 114.554 0.224 0.000 2.962 24 T HA -0.205 4.145 4.350 0.000 0.000 0.270 24 T C 1.683 176.109 174.700 -0.456 0.000 1.088 24 T CA 1.680 63.649 62.100 -0.218 0.000 1.127 24 T CB -0.644 68.013 68.868 -0.353 0.000 0.883 24 T HN 0.302 nan 8.240 nan 0.000 0.493 25 I N 1.962 122.417 120.570 -0.191 0.000 2.133 25 I HA -0.011 4.159 4.170 0.000 0.000 0.238 25 I C -0.489 175.512 176.117 -0.194 0.000 1.074 25 I CA 0.889 62.117 61.300 -0.120 0.000 1.342 25 I CB -1.137 36.901 38.000 0.065 0.000 1.053 25 I HN 0.186 nan 8.210 nan 0.000 0.404 26 P HA -0.210 nan 4.420 nan 0.000 0.218 26 P C 1.523 178.419 177.300 -0.673 0.000 1.148 26 P CA 1.478 64.054 63.100 -0.873 0.000 0.822 26 P CB -0.124 30.596 31.700 -1.635 0.000 0.784 27 Y N -1.148 118.731 120.300 -0.702 0.000 2.114 27 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 27 Y C 2.214 178.048 175.900 -0.111 0.000 1.143 27 Y CA 1.734 59.520 58.100 -0.525 0.000 1.135 27 Y CB -0.732 37.363 38.460 -0.607 0.000 0.980 27 Y HN -0.099 nan 8.280 nan 0.000 0.499 28 Y N -0.320 119.914 120.300 -0.110 0.000 2.242 28 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 28 Y C 2.374 178.169 175.900 -0.174 0.000 1.137 28 Y CA 0.860 58.876 58.100 -0.140 0.000 1.181 28 Y CB -1.040 37.364 38.460 -0.094 0.000 0.989 28 Y HN 0.168 nan 8.280 nan 0.000 0.527 29 L N -0.988 120.257 121.223 0.037 0.000 2.093 29 L HA -0.204 4.136 4.340 0.000 0.000 0.208 29 L C 2.242 179.222 176.870 0.184 0.000 1.085 29 L CA 1.694 56.583 54.840 0.081 0.000 0.755 29 L CB -0.889 41.255 42.059 0.141 0.000 0.904 29 L HN 0.159 nan 8.230 nan 0.000 0.435 30 T N -0.563 114.057 114.554 0.110 0.000 2.708 30 T HA -0.160 4.190 4.350 0.000 0.000 0.266 30 T C 2.013 176.865 174.700 0.252 0.000 1.037 30 T CA 1.347 63.596 62.100 0.248 0.000 1.146 30 T CB -0.281 68.614 68.868 0.046 0.000 0.865 30 T HN 0.051 nan 8.240 nan 0.000 0.435 31 V N 1.566 121.462 119.914 -0.029 0.000 2.255 31 V HA -0.146 3.974 4.120 0.000 0.000 0.247 31 V C 2.419 178.422 176.094 -0.150 0.000 1.051 31 V CA 1.507 63.733 62.300 -0.124 0.000 1.018 31 V CB -0.815 30.872 31.823 -0.226 0.000 0.641 31 V HN 0.303 nan 8.190 nan 0.000 0.445 32 L N -0.469 120.632 121.223 -0.203 0.000 1.978 32 L HA -0.246 4.094 4.340 0.000 0.000 0.218 32 L C 2.275 178.982 176.870 -0.273 0.000 1.075 32 L CA 2.309 56.905 54.840 -0.407 0.000 0.767 32 L CB -0.811 40.864 42.059 -0.641 0.000 0.890 32 L HN 0.388 nan 8.230 nan 0.000 0.434 33 Y N -0.522 119.797 120.300 0.031 0.000 2.571 33 Y HA -0.090 4.461 4.550 0.000 0.000 0.294 33 Y C 2.789 178.696 175.900 0.012 0.000 1.141 33 Y CA 0.940 59.145 58.100 0.175 0.000 1.308 33 Y CB -0.749 37.878 38.460 0.279 0.000 1.002 33 Y HN 0.470 nan 8.280 nan 0.000 0.551 34 S N -0.017 115.496 115.700 -0.312 0.000 2.419 34 S HA -0.120 4.350 4.470 0.000 0.000 0.233 34 S C 0.736 175.151 174.600 -0.309 0.000 1.016 34 S CA 0.362 58.034 58.200 -0.881 0.000 0.974 34 S CB -0.911 61.625 63.200 -1.107 0.000 0.786 34 S HN 0.307 nan 8.310 nan 0.000 0.492 35 I N 2.471 122.966 120.570 -0.125 0.000 2.436 35 I HA 0.143 4.313 4.170 0.000 0.000 0.289 35 I C 1.333 177.396 176.117 -0.090 0.000 1.083 35 I CA -0.341 60.904 61.300 -0.092 0.000 1.372 35 I CB 0.887 38.915 38.000 0.047 0.000 1.408 35 I HN 0.161 nan 8.210 nan 0.000 0.516 36 K N 2.937 123.137 120.400 -0.334 0.000 2.026 36 K HA -0.145 4.175 4.320 0.000 0.000 0.208 36 K C 0.594 177.078 176.600 -0.192 0.000 1.048 36 K CA 1.118 57.145 56.287 -0.434 0.000 0.929 36 K CB -0.015 32.147 32.500 -0.562 0.000 0.713 36 K HN 0.546 nan 8.250 nan 0.000 0.439 37 D N 0.397 120.687 120.400 -0.184 0.000 2.380 37 D HA 0.086 4.726 4.640 0.000 0.000 0.230 37 D C -2.120 173.996 176.300 -0.307 0.000 1.154 37 D CA -2.439 51.449 54.000 -0.187 0.000 0.859 37 D CB 1.507 42.226 40.800 -0.135 0.000 1.045 37 D HN -0.117 nan 8.370 nan 0.000 0.495 38 P HA -0.036 nan 4.420 nan 0.000 0.233 38 P C 1.071 178.011 177.300 -0.600 0.000 1.167 38 P CA 0.794 63.203 63.100 -1.152 0.000 0.770 38 P CB 0.086 31.174 31.700 -1.020 0.000 0.837 39 T N -4.563 109.820 114.554 -0.285 0.000 3.113 39 T HA -0.001 4.349 4.350 0.000 0.000 0.256 39 T C 0.903 175.560 174.700 -0.071 0.000 1.131 39 T CA 0.193 62.212 62.100 -0.136 0.000 1.074 39 T CB -1.427 67.385 68.868 -0.093 0.000 0.944 39 T HN 0.178 nan 8.240 nan 0.000 0.516 40 T N 0.021 114.534 114.554 -0.069 0.000 2.856 40 T HA 0.311 4.662 4.350 0.000 0.000 0.306 40 T C 1.548 176.261 174.700 0.022 0.000 1.062 40 T CA -0.456 61.633 62.100 -0.018 0.000 1.083 40 T CB 1.101 69.956 68.868 -0.022 0.000 0.984 40 T HN -0.041 nan 8.240 nan 0.000 0.542 41 V N 2.432 122.358 119.914 0.020 0.000 2.343 41 V HA -0.053 4.067 4.120 0.000 0.000 0.247 41 V C -0.466 175.639 176.094 0.019 0.000 1.051 41 V CA 1.411 63.728 62.300 0.029 0.000 1.036 41 V CB -1.851 30.018 31.823 0.076 0.000 0.654 41 V HN 0.750 nan 8.190 nan 0.000 0.451 42 P HA -0.168 nan 4.420 nan 0.000 0.217 42 P C 1.587 178.851 177.300 -0.059 0.000 1.150 42 P CA 1.338 64.399 63.100 -0.065 0.000 0.832 42 P CB -0.116 31.476 31.700 -0.180 0.000 0.787 43 Y N 1.096 121.315 120.300 -0.135 0.000 2.114 43 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 43 Y C 2.396 178.206 175.900 -0.150 0.000 1.143 43 Y CA 1.718 59.725 58.100 -0.155 0.000 1.135 43 Y CB -0.427 37.949 38.460 -0.140 0.000 0.980 43 Y HN -0.246 nan 8.280 nan 0.000 0.499 44 R N -0.287 120.293 120.500 0.134 0.000 2.115 44 R HA -0.120 4.221 4.340 0.000 0.000 0.230 44 R C 2.253 178.512 176.300 -0.068 0.000 1.111 44 R CA 1.506 57.639 56.100 0.056 0.000 0.976 44 R CB -0.409 29.927 30.300 0.060 0.000 0.870 44 R HN 0.401 nan 8.270 nan 0.000 0.445 45 L N 0.197 121.375 121.223 -0.076 0.000 2.027 45 L HA -0.163 4.177 4.340 0.000 0.000 0.206 45 L C 2.335 179.132 176.870 -0.122 0.000 1.074 45 L CA 1.280 56.060 54.840 -0.100 0.000 0.745 45 L CB -0.343 41.669 42.059 -0.079 0.000 0.898 45 L HN 0.152 nan 8.230 nan 0.000 0.433 46 I N -0.578 119.905 120.570 -0.145 0.000 2.315 46 I HA -0.294 3.876 4.170 0.000 0.000 0.248 46 I C 2.733 178.664 176.117 -0.309 0.000 1.117 46 I CA 1.078 62.276 61.300 -0.171 0.000 1.404 46 I CB -0.233 37.598 38.000 -0.282 0.000 1.071 46 I HN 0.360 nan 8.210 nan 0.000 0.419 47 Q N 1.200 120.723 119.800 -0.462 0.000 2.077 47 Q HA -0.276 4.065 4.340 0.000 0.000 0.206 47 Q C 2.325 177.918 176.000 -0.678 0.000 0.989 47 Q CA 2.326 57.745 55.803 -0.640 0.000 0.853 47 Q CB -0.159 28.229 28.738 -0.584 0.000 0.907 47 Q HN 0.547 nan 8.270 nan 0.000 0.418 48 A N 0.550 123.153 122.820 -0.361 0.000 1.933 48 A HA -0.114 4.207 4.320 0.000 0.000 0.218 48 A C 2.263 179.793 177.584 -0.089 0.000 1.175 48 A CA 1.706 53.644 52.037 -0.164 0.000 0.628 48 A CB -0.964 18.015 19.000 -0.036 0.000 0.814 48 A HN 0.583 nan 8.150 nan 0.000 0.444 49 A N -0.707 122.025 122.820 -0.146 0.000 1.930 49 A HA 0.031 4.351 4.320 0.000 0.000 0.217 49 A C 2.218 179.742 177.584 -0.099 0.000 1.175 49 A CA 1.642 53.531 52.037 -0.247 0.000 0.627 49 A CB -0.850 17.919 19.000 -0.386 0.000 0.815 49 A HN 0.358 nan 8.150 nan 0.000 0.443 50 V N -0.976 118.908 119.914 -0.049 0.000 2.343 50 V HA -0.265 3.855 4.120 0.000 0.000 0.247 50 V C 2.425 178.586 176.094 0.111 0.000 1.051 50 V CA 1.886 64.210 62.300 0.039 0.000 1.036 50 V CB -0.974 30.811 31.823 -0.063 0.000 0.654 50 V HN 0.657 nan 8.190 nan 0.000 0.451 51 Y N 0.563 120.887 120.300 0.041 0.000 2.224 51 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 51 Y C 2.638 178.570 175.900 0.053 0.000 1.146 51 Y CA 0.883 59.017 58.100 0.057 0.000 1.182 51 Y CB -0.959 37.533 38.460 0.054 0.000 0.983 51 Y HN 0.376 nan 8.280 nan 0.000 0.524 52 Q N -0.015 119.899 119.800 0.190 0.000 2.167 52 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 52 Q C 0.747 176.610 176.000 -0.229 0.000 0.970 52 Q CA 0.572 56.417 55.803 0.070 0.000 0.855 52 Q CB -0.011 28.854 28.738 0.212 0.000 0.911 52 Q HN 0.414 nan 8.270 nan 0.000 0.438 56 H N 0.360 119.507 119.070 0.128 0.000 2.319 56 H HA -0.044 4.512 4.556 0.000 0.000 0.299 56 H C 1.966 177.347 175.328 0.090 0.000 1.092 56 H CA 1.282 57.385 56.048 0.092 0.000 1.302 56 H CB 0.089 29.921 29.762 0.116 0.000 1.373 56 H HN 0.571 nan 8.280 nan 0.000 0.497 57 A N 1.148 124.131 122.820 0.271 0.000 1.883 57 A HA -0.285 4.035 4.320 0.000 0.000 0.217 57 A C 2.311 179.930 177.584 0.059 0.000 1.186 57 A CA 1.929 54.087 52.037 0.203 0.000 0.624 57 A CB -0.767 18.422 19.000 0.316 0.000 0.822 57 A HN 0.540 nan 8.150 nan 0.000 0.444 58 Q N -0.271 119.602 119.800 0.121 0.000 2.096 58 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 58 Q C 1.992 177.954 176.000 -0.063 0.000 0.982 58 Q CA 1.736 57.556 55.803 0.028 0.000 0.850 58 Q CB -0.288 28.521 28.738 0.118 0.000 0.901 58 Q HN 0.673 nan 8.270 nan 0.000 0.422 59 L N 0.015 121.240 121.223 0.003 0.000 2.046 59 L HA -0.167 4.173 4.340 0.000 0.000 0.208 59 L C 2.498 179.329 176.870 -0.065 0.000 1.077 59 L CA 0.879 55.704 54.840 -0.026 0.000 0.747 59 L CB -0.493 41.562 42.059 -0.008 0.000 0.896 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 V N -0.847 119.040 119.914 -0.044 0.000 2.343 60 V HA -0.298 3.822 4.120 0.000 0.000 0.247 60 V C 2.737 178.716 176.094 -0.192 0.000 1.051 60 V CA 2.011 64.287 62.300 -0.039 0.000 1.036 60 V CB -0.348 31.516 31.823 0.069 0.000 0.654 60 V HN 0.455 nan 8.190 nan 0.000 0.451 61 S N 0.355 115.849 115.700 -0.343 0.000 2.370 61 S HA -0.234 4.236 4.470 0.000 0.000 0.226 61 S C 1.934 176.333 174.600 -0.336 0.000 1.033 61 S CA 1.973 59.857 58.200 -0.526 0.000 1.011 61 S CB -0.441 62.084 63.200 -1.126 0.000 0.852 61 S HN 0.660 nan 8.310 nan 0.000 0.457 62 N N 1.389 119.948 118.700 -0.236 0.000 2.120 62 N HA 0.009 4.749 4.740 0.000 0.000 0.188 62 N C 1.777 177.211 175.510 -0.126 0.000 1.024 62 N CA 1.485 54.448 53.050 -0.146 0.000 0.852 62 N CB -0.598 37.835 38.487 -0.090 0.000 1.003 62 N HN 0.476 nan 8.380 nan 0.000 0.424 63 I N 1.190 121.679 120.570 -0.134 0.000 2.127 63 I HA -0.270 3.900 4.170 0.000 0.000 0.241 63 I C 2.371 178.313 176.117 -0.291 0.000 1.075 63 I CA 1.245 62.485 61.300 -0.099 0.000 1.334 63 I CB -0.424 37.540 38.000 -0.060 0.000 1.040 63 I HN 0.059 nan 8.210 nan 0.000 0.405 64 A N 0.912 123.304 122.820 -0.714 0.000 1.892 64 A HA -0.263 4.058 4.320 0.000 0.000 0.218 64 A C 2.132 179.532 177.584 -0.308 0.000 1.188 64 A CA 2.197 53.634 52.037 -1.001 0.000 0.631 64 A CB -0.865 17.791 19.000 -0.574 0.000 0.822 64 A HN 0.463 nan 8.150 nan 0.000 0.447 65 N N 0.117 118.690 118.700 -0.212 0.000 2.166 65 N HA -0.126 4.614 4.740 0.000 0.000 0.186 65 N C 1.927 177.418 175.510 -0.031 0.000 1.019 65 N CA 1.425 54.405 53.050 -0.116 0.000 0.856 65 N CB -0.455 37.955 38.487 -0.128 0.000 0.993 65 N HN 0.485 nan 8.380 nan 0.000 0.426 66 A N 0.114 122.926 122.820 -0.014 0.000 1.940 66 A HA -0.155 4.166 4.320 0.000 0.000 0.219 66 A C 1.506 179.098 177.584 0.014 0.000 1.176 66 A CA 1.146 53.182 52.037 -0.002 0.000 0.631 66 A CB -0.767 18.229 19.000 -0.008 0.000 0.814 66 A HN 0.349 nan 8.150 nan 0.000 0.446 67 Y N -1.059 119.291 120.300 0.083 0.000 2.490 67 Y HA 0.319 4.869 4.550 0.000 0.000 0.281 67 Y C 1.860 177.955 175.900 0.325 0.000 1.174 67 Y CA 0.514 58.779 58.100 0.276 0.000 1.295 67 Y CB 0.135 38.883 38.460 0.481 0.000 1.062 67 Y HN 0.469 nan 8.280 nan 0.000 0.522 68 G N -0.868 108.083 108.800 0.253 0.000 2.179 68 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 68 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 68 G C -0.347 174.543 174.900 -0.016 0.000 0.990 68 G CA -0.191 45.016 45.100 0.178 0.000 0.646 68 G HN 0.326 nan 8.290 nan 0.000 0.517 69 Y N 2.215 122.308 120.300 -0.345 0.000 2.334 69 Y HA 0.656 5.206 4.550 0.000 0.000 0.336 69 Y C 0.022 175.760 175.900 -0.271 0.000 0.960 69 Y CA -0.763 57.016 58.100 -0.534 0.000 1.164 69 Y CB 1.712 39.561 38.460 -1.017 0.000 1.155 69 Y HN 0.077 nan 8.280 nan 0.000 0.478 70 S N 9.404 124.690 115.700 -0.691 0.000 2.430 70 S HA 0.352 4.822 4.470 0.000 0.000 0.289 70 S C -2.522 171.613 174.600 -0.776 0.000 1.143 70 S CA -1.169 56.712 58.200 -0.532 0.000 1.067 70 S CB 0.499 63.527 63.200 -0.286 0.000 0.964 70 S HN 0.517 nan 8.310 nan 0.000 0.485 71 P HA 0.281 nan 4.420 nan 0.000 0.274 71 P C -0.370 176.937 177.300 0.011 0.000 1.246 71 P CA -0.468 62.530 63.100 -0.170 0.000 0.795 71 P CB 0.449 32.199 31.700 0.083 0.000 1.006 72 T N -1.067 113.536 114.554 0.081 0.000 2.863 72 T HA 0.680 5.030 4.350 0.000 0.000 0.285 72 T C -0.425 174.349 174.700 0.123 0.000 1.009 72 T CA -0.872 61.276 62.100 0.081 0.000 0.989 72 T CB 0.569 69.460 68.868 0.038 0.000 1.004 72 T HN 0.117 nan 8.240 nan 0.000 0.455 73 L N 2.178 123.441 121.223 0.067 0.000 2.317 73 L HA 0.666 5.006 4.340 0.000 0.000 0.281 73 L C 0.094 176.980 176.870 0.026 0.000 1.024 73 L CA -0.791 54.088 54.840 0.065 0.000 0.810 73 L CB 1.942 44.001 42.059 -0.001 0.000 1.240 73 L HN 0.754 nan 8.230 nan 0.000 0.427 74 S N 0.924 116.669 115.700 0.075 0.000 2.638 74 S HA 0.658 5.128 4.470 0.000 0.000 0.302 74 S C -0.177 174.507 174.600 0.140 0.000 1.096 74 S CA -0.683 57.563 58.200 0.078 0.000 0.953 74 S CB 1.988 65.243 63.200 0.091 0.000 1.107 74 S HN 0.694 nan 8.310 nan 0.000 0.503 75 A N 2.847 125.777 122.820 0.184 0.000 2.545 75 A HA 0.452 4.772 4.320 0.000 0.000 0.253 75 A C -2.314 175.435 177.584 0.275 0.000 1.074 75 A CA -0.580 51.678 52.037 0.368 0.000 0.760 75 A CB -0.947 18.293 19.000 0.399 0.000 1.005 75 A HN 0.450 nan 8.150 nan 0.000 0.506 76 P HA 0.356 nan 4.420 nan 0.000 0.274 76 P C -0.357 176.899 177.300 -0.073 0.000 1.256 76 P CA -0.322 62.834 63.100 0.094 0.000 0.795 76 P CB 0.644 32.374 31.700 0.050 0.000 1.038 77 E N -0.304 119.762 120.200 -0.224 0.000 2.244 77 E HA 0.387 4.737 4.350 0.000 0.000 0.266 77 E C -1.157 175.162 176.600 -0.469 0.000 0.914 77 E CA -0.469 55.819 56.400 -0.187 0.000 0.794 77 E CB 1.249 30.946 29.700 -0.005 0.000 1.210 77 E HN 0.382 nan 8.360 nan 0.000 0.414 78 Y N 0.503 120.937 120.300 0.223 0.000 2.681 78 Y HA 0.344 4.894 4.550 0.000 0.000 0.347 78 Y C -0.823 175.202 175.900 0.208 0.000 1.029 78 Y CA -0.608 57.648 58.100 0.261 0.000 1.279 78 Y CB 1.115 39.664 38.460 0.149 0.000 1.096 78 Y HN 0.133 nan 8.280 nan 0.000 0.580 79 V N 1.069 121.144 119.914 0.267 0.000 2.760 79 V HA 0.799 4.919 4.120 0.000 0.000 0.309 79 V C 0.666 176.849 176.094 0.148 0.000 1.077 79 V CA -0.462 61.942 62.300 0.173 0.000 0.910 79 V CB 1.371 33.261 31.823 0.112 0.000 1.008 79 V HN 0.864 nan 8.190 nan 0.000 0.424 80 G N 4.337 113.202 108.800 0.109 0.000 2.629 80 G HA2 -0.321 3.639 3.960 0.000 0.000 0.313 80 G HA3 -0.321 3.639 3.960 0.000 0.000 0.313 80 G C 0.757 175.697 174.900 0.067 0.000 1.217 80 G CA 1.278 46.417 45.100 0.065 0.000 0.994 80 G HN 1.822 nan 8.290 nan 0.000 0.549 81 T N -2.336 112.259 114.554 0.068 0.000 3.288 81 T HA 0.709 5.059 4.350 0.000 0.000 0.293 81 T C 0.510 175.316 174.700 0.176 0.000 1.008 81 T CA 1.190 63.363 62.100 0.122 0.000 0.929 81 T CB 0.469 69.393 68.868 0.093 0.000 1.152 81 T HN 1.964 nan 8.240 nan 0.000 0.517 82 A N 1.480 124.355 122.820 0.092 0.000 2.396 82 A HA 0.641 4.961 4.320 0.000 0.000 0.279 82 A C 0.028 177.506 177.584 -0.177 0.000 1.165 82 A CA -0.359 51.660 52.037 -0.029 0.000 0.824 82 A CB 0.067 19.042 19.000 -0.043 0.000 1.100 82 A HN 0.458 nan 8.150 nan 0.000 0.516 83 V N 5.654 125.352 119.914 -0.360 0.000 2.435 83 V HA 0.311 4.431 4.120 0.000 0.000 0.290 83 V C -2.255 173.436 176.094 -0.671 0.000 1.030 83 V CA -1.745 60.051 62.300 -0.840 0.000 0.881 83 V CB 1.611 33.023 31.823 -0.684 0.000 0.983 83 V HN 0.768 nan 8.190 nan 0.000 0.445 84 P HA 0.096 nan 4.420 nan 0.000 0.261 84 P C 0.172 177.333 177.300 -0.232 0.000 1.203 84 P CA 0.592 63.414 63.100 -0.463 0.000 0.767 84 P CB -0.099 31.428 31.700 -0.289 0.000 0.785 85 H N 0.386 119.392 119.070 -0.108 0.000 3.109 85 H HA -0.136 4.420 4.556 0.000 0.000 0.245 85 H C -0.053 175.289 175.328 0.024 0.000 1.187 85 H CA 0.554 56.626 56.048 0.040 0.000 1.136 85 H CB -1.441 28.512 29.762 0.318 0.000 1.243 85 H HN 0.351 nan 8.280 nan 0.000 0.328 86 I N 1.417 121.912 120.570 -0.126 0.000 2.418 86 I HA 0.259 4.430 4.170 0.000 0.000 0.287 86 I C 0.245 176.071 176.117 -0.485 0.000 1.008 86 I CA -0.405 60.714 61.300 -0.301 0.000 1.104 86 I CB 2.095 39.807 38.000 -0.481 0.000 1.264 86 I HN -0.034 nan 8.210 nan 0.000 0.438 87 D N 5.423 125.580 120.400 -0.405 0.000 2.462 87 D HA 0.342 4.982 4.640 0.000 0.000 0.245 87 D C 0.351 176.487 176.300 -0.274 0.000 1.122 87 D CA -0.425 53.380 54.000 -0.324 0.000 0.864 87 D CB 0.932 41.635 40.800 -0.162 0.000 1.098 87 D HN 0.181 nan 8.370 nan 0.000 0.541 88 F N 1.080 121.012 119.950 -0.030 0.000 2.502 88 F HA 0.013 4.540 4.527 0.000 0.000 0.298 88 F C 1.904 177.687 175.800 -0.029 0.000 1.111 88 F CA 0.188 58.157 58.000 -0.051 0.000 1.445 88 F CB -0.006 38.912 39.000 -0.137 0.000 1.081 88 F HN 0.340 nan 8.300 nan 0.000 0.558 89 D N 0.280 120.747 120.400 0.111 0.000 2.310 89 D HA -0.084 4.556 4.640 0.000 0.000 0.212 89 D C 2.249 178.579 176.300 0.049 0.000 0.965 89 D CA 0.843 54.883 54.000 0.068 0.000 0.879 89 D CB -0.171 40.652 40.800 0.039 0.000 0.921 89 D HN 0.301 nan 8.370 nan 0.000 0.510 90 L N 0.361 121.609 121.223 0.042 0.000 2.395 90 L HA -0.026 4.314 4.340 0.000 0.000 0.218 90 L C 0.239 177.151 176.870 0.070 0.000 1.130 90 L CA 0.502 55.364 54.840 0.037 0.000 0.826 90 L CB -0.105 41.963 42.059 0.015 0.000 0.941 90 L HN -0.188 nan 8.230 nan 0.000 0.451 91 D N 0.385 120.850 120.400 0.108 0.000 2.225 91 D HA 0.304 4.944 4.640 0.000 0.000 0.249 91 D C 0.273 176.636 176.300 0.105 0.000 1.052 91 D CA 0.046 54.127 54.000 0.135 0.000 0.909 91 D CB 1.558 42.493 40.800 0.226 0.000 1.186 91 D HN -0.055 nan 8.370 nan 0.000 0.431 92 T N -1.293 113.319 114.554 0.097 0.000 2.847 92 T HA 0.535 4.885 4.350 0.000 0.000 0.291 92 T C -2.753 171.998 174.700 0.084 0.000 0.998 92 T CA -1.916 60.229 62.100 0.076 0.000 0.967 92 T CB 1.906 70.808 68.868 0.057 0.000 0.954 92 T HN 0.048 nan 8.240 nan 0.000 0.441 93 P HA 0.168 nan 4.420 nan 0.000 0.274 93 P C -0.268 177.069 177.300 0.062 0.000 1.246 93 P CA -0.647 62.489 63.100 0.060 0.000 0.795 93 P CB 0.653 32.378 31.700 0.042 0.000 1.006 94 N N 2.392 121.109 118.700 0.029 0.000 2.434 94 N HA 0.001 4.741 4.740 0.000 0.000 0.268 94 N C -1.299 174.153 175.510 -0.097 0.000 1.256 94 N CA -1.415 51.637 53.050 0.003 0.000 0.914 94 N CB 0.202 38.697 38.487 0.014 0.000 1.088 94 N HN 0.235 nan 8.380 nan 0.000 0.478 95 P HA -0.079 nan 4.420 nan 0.000 0.226 95 P C 0.975 178.076 177.300 -0.330 0.000 1.153 95 P CA 1.020 63.859 63.100 -0.435 0.000 0.777 95 P CB -0.100 30.839 31.700 -1.268 0.000 0.794 96 T N -4.138 110.188 114.554 -0.380 0.000 3.051 96 T HA -0.021 4.329 4.350 0.000 0.000 0.269 96 T C 2.160 176.781 174.700 -0.132 0.000 1.127 96 T CA 1.455 63.349 62.100 -0.345 0.000 1.107 96 T CB -1.071 67.546 68.868 -0.418 0.000 0.898 96 T HN 0.128 nan 8.240 nan 0.000 0.517 97 S N 1.428 117.059 115.700 -0.115 0.000 2.387 97 S HA 0.186 4.657 4.470 0.000 0.000 0.226 97 S C 1.965 176.488 174.600 -0.128 0.000 1.026 97 S CA 1.124 59.277 58.200 -0.078 0.000 0.972 97 S CB -0.488 62.676 63.200 -0.059 0.000 0.814 97 S HN 0.583 nan 8.310 nan 0.000 0.477 98 I N -0.607 119.822 120.570 -0.236 0.000 2.270 98 I HA 0.050 4.220 4.170 0.000 0.000 0.239 98 I C 0.039 175.875 176.117 -0.468 0.000 1.080 98 I CA 0.502 61.539 61.300 -0.439 0.000 1.383 98 I CB -0.085 37.425 38.000 -0.816 0.000 1.097 98 I HN 0.175 nan 8.210 nan 0.000 0.420 99 F N 2.124 122.007 119.950 -0.112 0.000 2.606 99 F HA 0.367 4.894 4.527 0.000 0.000 0.347 99 F C 0.790 176.572 175.800 -0.031 0.000 1.207 99 F CA -0.165 57.791 58.000 -0.074 0.000 1.306 99 F CB -0.735 38.182 39.000 -0.139 0.000 1.657 99 F HN -0.012 nan 8.300 nan 0.000 0.606 100 T N 1.305 115.929 114.554 0.117 0.000 2.861 100 T HA 0.649 4.999 4.350 0.000 0.000 0.287 100 T C -2.581 172.197 174.700 0.130 0.000 1.003 100 T CA -2.151 60.051 62.100 0.170 0.000 0.977 100 T CB 1.392 70.332 68.868 0.120 0.000 0.996 100 T HN -0.086 nan 8.240 nan 0.000 0.448 101 P HA 0.577 nan 4.420 nan 0.000 0.279 101 P C -1.446 176.030 177.300 0.293 0.000 1.252 101 P CA -0.271 62.940 63.100 0.185 0.000 0.811 101 P CB 0.599 32.357 31.700 0.097 0.000 1.035 102 Y N -2.259 118.105 120.300 0.107 0.000 2.625 102 Y HA 0.752 5.303 4.550 0.000 0.000 0.338 102 Y C -1.363 174.637 175.900 0.166 0.000 1.123 102 Y CA -1.160 57.025 58.100 0.142 0.000 1.046 102 Y CB 1.040 39.569 38.460 0.115 0.000 1.299 102 Y HN 0.519 nan 8.280 nan 0.000 0.464 103 S N 0.249 115.975 115.700 0.044 0.000 2.542 103 S HA 0.631 5.101 4.470 0.000 0.000 0.276 103 S C -0.293 174.518 174.600 0.353 0.000 1.148 103 S CA -0.156 58.049 58.200 0.008 0.000 0.886 103 S CB 1.178 64.409 63.200 0.053 0.000 1.109 103 S HN 1.593 nan 8.310 nan 0.000 0.458 104 A N 2.568 125.604 122.820 0.360 0.000 2.235 104 A HA 0.278 4.598 4.320 0.000 0.000 0.208 104 A C 0.617 178.590 177.584 0.648 0.000 1.172 104 A CA 0.392 52.800 52.037 0.618 0.000 0.786 104 A CB -0.340 18.978 19.000 0.530 0.000 0.804 104 A HN 0.791 nan 8.150 nan 0.000 0.479 105 E N -0.165 120.283 120.200 0.413 0.000 2.383 105 E HA 0.358 4.709 4.350 0.000 0.000 0.264 105 E C -0.740 175.997 176.600 0.230 0.000 1.050 105 E CA -0.379 56.203 56.400 0.304 0.000 0.896 105 E CB 0.743 30.548 29.700 0.175 0.000 0.982 105 E HN 0.396 nan 8.360 nan 0.000 0.424 106 L N 1.712 122.974 121.223 0.065 0.000 2.417 106 L HA 0.445 4.785 4.340 0.000 0.000 0.268 106 L C 0.768 177.607 176.870 -0.050 0.000 1.158 106 L CA 0.128 54.870 54.840 -0.163 0.000 0.819 106 L CB 0.727 42.646 42.059 -0.234 0.000 1.112 106 L HN 0.667 nan 8.230 nan 0.000 0.458 107 G N 2.203 110.976 108.800 -0.045 0.000 2.561 107 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 107 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 107 G C -3.160 171.874 174.900 0.223 0.000 1.292 107 G CA -0.543 44.659 45.100 0.170 0.000 0.811 107 G HN 0.345 nan 8.290 nan 0.000 0.482 108 P HA 0.404 nan 4.420 nan 0.000 0.306 108 P C -0.339 176.916 177.300 -0.074 0.000 1.309 108 P CA -0.700 62.318 63.100 -0.137 0.000 0.759 108 P CB 1.071 32.586 31.700 -0.309 0.000 1.314 109 L N 1.655 122.816 121.223 -0.104 0.000 2.536 109 L HA 0.196 4.536 4.340 0.000 0.000 0.282 109 L C -0.454 176.553 176.870 0.227 0.000 1.174 109 L CA 0.644 55.491 54.840 0.012 0.000 0.989 109 L CB -1.909 40.114 42.059 -0.060 0.000 1.311 109 L HN 0.311 nan 8.230 nan 0.000 0.455 110 D N 1.827 122.383 120.400 0.261 0.000 2.566 110 D HA 0.163 4.804 4.640 0.000 0.000 0.254 110 D C 0.644 177.126 176.300 0.303 0.000 1.090 110 D CA -0.819 53.324 54.000 0.239 0.000 1.034 110 D CB 0.642 41.483 40.800 0.069 0.000 1.434 110 D HN 0.150 nan 8.370 nan 0.000 0.509 111 L N 0.327 121.586 121.223 0.060 0.000 2.043 111 L HA -0.115 4.225 4.340 0.000 0.000 0.212 111 L C 1.812 178.801 176.870 0.199 0.000 1.075 111 L CA 2.383 57.297 54.840 0.123 0.000 0.752 111 L CB -1.289 40.733 42.059 -0.060 0.000 0.891 111 L HN 0.673 nan 8.230 nan 0.000 0.432 112 T N -0.952 113.693 114.554 0.151 0.000 2.720 112 T HA -0.208 4.142 4.350 0.000 0.000 0.268 112 T C 2.050 176.896 174.700 0.243 0.000 1.037 112 T CA 1.630 63.840 62.100 0.183 0.000 1.144 112 T CB -0.205 68.741 68.868 0.130 0.000 0.864 112 T HN 0.165 nan 8.240 nan 0.000 0.444 113 R N 0.554 121.180 120.500 0.210 0.000 2.073 113 R HA 0.098 4.438 4.340 0.000 0.000 0.229 113 R C 2.464 178.879 176.300 0.191 0.000 1.120 113 R CA 0.580 56.808 56.100 0.214 0.000 0.967 113 R CB -1.102 29.228 30.300 0.050 0.000 0.862 113 R HN 0.274 nan 8.270 nan 0.000 0.436 114 V N 1.570 121.586 119.914 0.170 0.000 2.343 114 V HA -0.257 3.864 4.120 0.000 0.000 0.247 114 V C 1.750 177.919 176.094 0.126 0.000 1.051 114 V CA 1.819 64.173 62.300 0.089 0.000 1.036 114 V CB -0.582 31.337 31.823 0.159 0.000 0.654 114 V HN 0.317 nan 8.190 nan 0.000 0.451 115 N N 0.214 119.051 118.700 0.227 0.000 2.043 115 N HA -0.103 4.638 4.740 0.000 0.000 0.193 115 N C 1.212 176.795 175.510 0.122 0.000 1.037 115 N CA 1.452 54.646 53.050 0.240 0.000 0.851 115 N CB -0.685 37.990 38.487 0.314 0.000 1.027 115 N HN 0.483 nan 8.380 nan 0.000 0.422 119 L N 1.388 122.398 121.223 -0.355 0.000 2.046 119 L HA -0.098 4.242 4.340 0.000 0.000 0.208 119 L C 2.158 179.054 176.870 0.043 0.000 1.077 119 L CA 1.884 56.448 54.840 -0.461 0.000 0.747 119 L CB -0.390 41.218 42.059 -0.752 0.000 0.896 119 L HN 0.401 nan 8.230 nan 0.000 0.432 120 I N -0.561 120.143 120.570 0.223 0.000 2.226 120 I HA -0.237 3.933 4.170 0.000 0.000 0.245 120 I C 1.936 178.282 176.117 0.382 0.000 1.100 120 I CA 1.177 62.696 61.300 0.365 0.000 1.374 120 I CB -0.179 38.068 38.000 0.413 0.000 1.057 120 I HN 0.234 nan 8.210 nan 0.000 0.413 121 E N -0.037 120.418 120.200 0.425 0.000 2.437 121 E HA -0.013 4.338 4.350 0.000 0.000 0.189 121 E C -0.213 176.508 176.600 0.200 0.000 1.054 121 E CA -0.236 56.418 56.400 0.425 0.000 0.874 121 E CB -0.165 29.906 29.700 0.619 0.000 1.011 121 E HN 0.330 nan 8.360 nan 0.000 0.474 122 Y N 3.231 123.477 120.300 -0.089 0.000 2.802 122 Y HA -0.033 4.517 4.550 0.000 0.000 0.333 122 Y C -2.090 173.568 175.900 -0.403 0.000 1.244 122 Y CA -2.165 55.652 58.100 -0.472 0.000 1.558 122 Y CB 0.175 38.484 38.460 -0.251 0.000 1.233 122 Y HN -0.039 nan 8.280 nan 0.000 0.547 123 P HA -0.002 nan 4.420 nan 0.000 0.271 123 P C 0.511 177.416 177.300 -0.658 0.000 1.216 123 P CA 0.066 62.775 63.100 -0.651 0.000 0.776 123 P CB 0.749 31.989 31.700 -0.765 0.000 0.881 124 E N 3.538 123.591 120.200 -0.244 0.000 2.085 124 E HA -0.190 4.161 4.350 0.000 0.000 0.194 124 E C 1.359 177.885 176.600 -0.125 0.000 0.994 124 E CA 1.212 57.546 56.400 -0.111 0.000 0.801 124 E CB -0.255 29.468 29.700 0.039 0.000 0.743 124 E HN 0.640 nan 8.360 nan 0.000 0.453 125 W N 0.625 121.862 121.300 -0.106 0.000 2.350 125 W HA -0.156 4.504 4.660 0.000 0.000 0.289 125 W C 1.389 177.849 176.519 -0.098 0.000 1.215 125 W CA 0.601 57.898 57.345 -0.079 0.000 1.236 125 W CB -0.734 28.687 29.460 -0.065 0.000 1.130 125 W HN -0.000 nan 8.180 nan 0.000 0.541 126 R N 0.902 120.849 120.500 -0.923 0.000 2.236 126 R HA -0.061 4.280 4.340 0.000 0.000 0.208 126 R C 2.543 178.637 176.300 -0.344 0.000 1.036 126 R CA 1.867 57.447 56.100 -0.867 0.000 1.001 126 R CB -0.502 28.910 30.300 -1.480 0.000 0.896 126 R HN 0.286 nan 8.270 nan 0.000 0.464 127 T N -1.805 112.614 114.554 -0.225 0.000 2.995 127 T HA -0.118 4.232 4.350 0.000 0.000 0.269 127 T C 0.650 175.379 174.700 0.049 0.000 1.091 127 T CA 0.247 62.358 62.100 0.017 0.000 1.128 127 T CB -0.070 68.836 68.868 0.063 0.000 0.891 127 T HN 0.269 nan 8.240 nan 0.000 0.492 128 Q N 1.266 121.087 119.800 0.036 0.000 2.452 128 Q HA -0.195 4.145 4.340 0.000 0.000 0.318 128 Q C -0.309 175.728 176.000 0.062 0.000 1.386 128 Q CA 0.490 56.330 55.803 0.062 0.000 0.872 128 Q CB -1.455 27.321 28.738 0.064 0.000 1.151 128 Q HN 0.889 nan 8.270 nan 0.000 0.417 129 R N -2.706 117.832 120.500 0.064 0.000 2.698 129 R HA 0.708 5.048 4.340 0.000 0.000 0.275 129 R C -0.587 175.751 176.300 0.064 0.000 1.001 129 R CA -0.330 55.807 56.100 0.062 0.000 0.896 129 R CB 1.020 31.359 30.300 0.064 0.000 1.218 129 R HN 0.051 nan 8.270 nan 0.000 0.462 130 E N 2.666 122.899 120.200 0.056 0.000 2.351 130 E HA 0.240 4.590 4.350 0.000 0.000 0.266 130 E C -2.198 174.441 176.600 0.066 0.000 1.031 130 E CA -1.935 54.498 56.400 0.055 0.000 0.911 130 E CB -0.374 29.351 29.700 0.043 0.000 0.986 130 E HN 0.470 nan 8.360 nan 0.000 0.446 131 P HA 0.058 nan 4.420 nan 0.000 0.265 131 P C -0.605 176.758 177.300 0.104 0.000 1.187 131 P CA -0.071 63.092 63.100 0.104 0.000 0.766 131 P CB 0.625 32.377 31.700 0.087 0.000 0.820 132 D N 2.708 123.192 120.400 0.141 0.000 2.380 132 D HA 0.106 4.746 4.640 0.000 0.000 0.230 132 D C 0.636 177.030 176.300 0.157 0.000 1.154 132 D CA -0.083 53.974 54.000 0.094 0.000 0.859 132 D CB 0.336 41.140 40.800 0.007 0.000 1.045 132 D HN 0.255 nan 8.370 nan 0.000 0.495 133 L N 2.222 123.523 121.223 0.131 0.000 2.592 133 L HA 0.279 4.619 4.340 0.000 0.000 0.227 133 L C 1.207 178.222 176.870 0.242 0.000 1.127 133 L CA -0.325 54.640 54.840 0.209 0.000 0.884 133 L CB -0.095 42.056 42.059 0.154 0.000 1.065 133 L HN 0.298 nan 8.230 nan 0.000 0.457 134 A N 1.158 124.003 122.820 0.042 0.000 2.462 134 A HA 0.037 4.357 4.320 0.000 0.000 0.243 134 A C 1.043 178.362 177.584 -0.441 0.000 1.076 134 A CA -0.011 51.940 52.037 -0.142 0.000 0.773 134 A CB 0.170 19.084 19.000 -0.143 0.000 1.010 134 A HN 0.418 nan 8.150 nan 0.000 0.493 135 D N 1.192 121.029 120.400 -0.938 0.000 2.371 135 D HA -0.121 4.519 4.640 0.000 0.000 0.221 135 D C 0.380 176.251 176.300 -0.714 0.000 0.986 135 D CA 1.077 54.102 54.000 -1.625 0.000 0.899 135 D CB -0.032 39.563 40.800 -2.007 0.000 0.902 135 D HN 0.582 nan 8.370 nan 0.000 0.530 136 D N -0.040 120.109 120.400 -0.419 0.000 2.340 136 D HA 0.009 4.649 4.640 0.000 0.000 0.217 136 D C 0.368 176.552 176.300 -0.193 0.000 1.081 136 D CA -0.478 53.376 54.000 -0.243 0.000 0.842 136 D CB -0.231 40.446 40.800 -0.206 0.000 0.934 136 D HN 0.032 nan 8.370 nan 0.000 0.511 137 V N 0.799 120.592 119.914 -0.201 0.000 2.637 137 V HA 0.181 4.301 4.120 0.000 0.000 0.296 137 V C 1.590 177.521 176.094 -0.271 0.000 1.046 137 V CA 0.515 62.652 62.300 -0.273 0.000 1.066 137 V CB 1.291 32.876 31.823 -0.398 0.000 0.968 137 V HN 0.293 nan 8.190 nan 0.000 0.483 138 T N 1.030 115.387 114.554 -0.328 0.000 2.964 138 T HA 0.150 4.500 4.350 0.000 0.000 0.249 138 T C 0.233 174.852 174.700 -0.134 0.000 1.000 138 T CA 0.094 62.087 62.100 -0.178 0.000 0.992 138 T CB 0.182 69.004 68.868 -0.077 0.000 1.087 138 T HN 0.694 nan 8.240 nan 0.000 0.489 139 D N 0.509 120.691 120.400 -0.363 0.000 2.362 139 D HA 0.557 5.198 4.640 0.000 0.000 0.247 139 D C -1.352 174.660 176.300 -0.480 0.000 1.050 139 D CA -0.192 53.654 54.000 -0.257 0.000 0.839 139 D CB 1.401 42.092 40.800 -0.183 0.000 1.283 139 D HN 0.331 nan 8.370 nan 0.000 0.477 140 Y N -1.003 119.279 120.300 -0.029 0.000 2.576 140 Y HA 0.473 5.023 4.550 0.000 0.000 0.346 140 Y C 1.430 177.306 175.900 -0.039 0.000 1.018 140 Y CA -1.142 56.948 58.100 -0.017 0.000 1.050 140 Y CB 2.022 40.500 38.460 0.031 0.000 1.280 140 Y HN 0.435 nan 8.280 nan 0.000 0.474 141 G N -0.070 108.831 108.800 0.168 0.000 2.712 141 G HA2 0.279 4.239 3.960 0.000 0.000 0.212 141 G HA3 0.279 4.239 3.960 0.000 0.000 0.212 141 G C -0.161 174.844 174.900 0.176 0.000 1.142 141 G CA 0.740 45.911 45.100 0.119 0.000 0.789 141 G HN 0.550 nan 8.290 nan 0.000 0.535 142 S N -1.873 113.937 115.700 0.183 0.000 2.587 142 S HA 0.386 4.856 4.470 0.000 0.000 0.269 142 S C 0.631 175.340 174.600 0.182 0.000 1.154 142 S CA -0.749 57.567 58.200 0.192 0.000 0.824 142 S CB 0.723 64.009 63.200 0.145 0.000 1.118 142 S HN -0.110 nan 8.310 nan 0.000 0.462 143 I N 1.131 121.813 120.570 0.186 0.000 2.315 143 I HA 0.002 4.173 4.170 0.000 0.000 0.248 143 I C 2.668 178.937 176.117 0.253 0.000 1.117 143 I CA 1.597 63.017 61.300 0.200 0.000 1.404 143 I CB -0.973 37.172 38.000 0.242 0.000 1.071 143 I HN 0.939 nan 8.210 nan 0.000 0.419 144 G N 0.474 109.394 108.800 0.201 0.000 2.442 144 G HA2 -0.302 3.659 3.960 0.000 0.000 0.219 144 G HA3 -0.302 3.659 3.960 0.000 0.000 0.219 144 G C 1.566 176.547 174.900 0.136 0.000 1.141 144 G CA 0.892 46.096 45.100 0.174 0.000 0.763 144 G HN 0.468 nan 8.290 nan 0.000 0.554 145 E N -0.712 119.546 120.200 0.098 0.000 2.106 145 E HA -0.107 4.243 4.350 0.000 0.000 0.192 145 E C 2.063 178.554 176.600 -0.182 0.000 0.984 145 E CA 0.369 56.794 56.400 0.042 0.000 0.806 145 E CB -0.234 29.546 29.700 0.132 0.000 0.750 145 E HN 0.347 nan 8.360 nan 0.000 0.458 146 F N 0.507 120.157 119.950 -0.500 0.000 2.091 146 F HA -0.256 4.271 4.527 0.000 0.000 0.299 146 F C 1.725 177.130 175.800 -0.658 0.000 1.103 146 F CA 1.678 59.071 58.000 -1.013 0.000 1.228 146 F CB -0.513 38.051 39.000 -0.726 0.000 0.984 146 F HN 0.107 nan 8.300 nan 0.000 0.477 147 Y N 0.320 120.669 120.300 0.081 0.000 2.314 147 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 147 Y C 2.344 178.214 175.900 -0.050 0.000 1.129 147 Y CA 1.341 59.468 58.100 0.043 0.000 1.201 147 Y CB -0.857 37.612 38.460 0.015 0.000 0.999 147 Y HN 0.045 nan 8.280 nan 0.000 0.541 148 D N -0.200 120.232 120.400 0.053 0.000 2.104 148 D HA -0.201 4.439 4.640 0.000 0.000 0.194 148 D C 2.279 178.529 176.300 -0.083 0.000 0.994 148 D CA 1.536 55.535 54.000 -0.002 0.000 0.830 148 D CB -0.470 40.340 40.800 0.016 0.000 0.959 148 D HN 0.328 nan 8.370 nan 0.000 0.452 149 A N 0.411 123.142 122.820 -0.148 0.000 1.898 149 A HA -0.120 4.200 4.320 0.000 0.000 0.216 149 A C 2.189 179.505 177.584 -0.446 0.000 1.181 149 A CA 0.904 52.841 52.037 -0.167 0.000 0.620 149 A CB -0.764 18.216 19.000 -0.033 0.000 0.819 149 A HN 0.226 nan 8.150 nan 0.000 0.442 150 L N -0.036 120.972 121.223 -0.358 0.000 2.012 150 L HA -0.176 4.164 4.340 0.000 0.000 0.210 150 L C 2.548 179.185 176.870 -0.387 0.000 1.073 150 L CA 1.933 56.539 54.840 -0.390 0.000 0.748 150 L CB -0.470 41.557 42.059 -0.053 0.000 0.891 150 L HN 0.346 nan 8.230 nan 0.000 0.431 151 R N -1.398 118.994 120.500 -0.180 0.000 2.117 151 R HA -0.174 4.166 4.340 0.000 0.000 0.243 151 R C 2.101 178.283 176.300 -0.197 0.000 1.143 151 R CA 1.624 57.672 56.100 -0.088 0.000 0.968 151 R CB -0.676 29.614 30.300 -0.015 0.000 0.863 151 R HN 0.311 nan 8.270 nan 0.000 0.444 152 V N 0.593 120.274 119.914 -0.388 0.000 2.261 152 V HA -0.124 3.997 4.120 0.000 0.000 0.246 152 V C 1.771 177.403 176.094 -0.771 0.000 1.047 152 V CA 1.675 63.690 62.300 -0.475 0.000 1.015 152 V CB -0.931 30.635 31.823 -0.428 0.000 0.642 152 V HN 0.472 nan 8.190 nan 0.000 0.446 156 Q N 0.514 120.160 119.800 -0.256 0.000 2.170 156 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 156 Q C 1.703 177.667 176.000 -0.059 0.000 0.976 156 Q CA 1.319 57.036 55.803 -0.143 0.000 0.858 156 Q CB 0.230 28.913 28.738 -0.091 0.000 0.907 156 Q HN 0.212 nan 8.270 nan 0.000 0.433 157 L N 0.895 122.125 121.223 0.013 0.000 2.741 157 L HA 0.153 4.493 4.340 0.000 0.000 0.237 157 L C 1.821 178.890 176.870 0.331 0.000 1.178 157 L CA -0.221 54.755 54.840 0.226 0.000 0.973 157 L CB 0.031 42.242 42.059 0.255 0.000 1.255 157 L HN 0.140 nan 8.230 nan 0.000 0.498 158 R N 0.107 120.650 120.500 0.072 0.000 2.170 158 R HA -0.142 4.198 4.340 0.000 0.000 0.242 158 R C 1.887 178.146 176.300 -0.069 0.000 1.145 158 R CA 1.507 57.576 56.100 -0.053 0.000 0.984 158 R CB -0.986 29.070 30.300 -0.407 0.000 0.869 158 R HN 0.282 nan 8.270 nan 0.000 0.455 159 G N 0.606 109.363 108.800 -0.070 0.000 2.462 159 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 159 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 159 G C 0.629 175.397 174.900 -0.220 0.000 1.121 159 G CA 0.998 46.004 45.100 -0.157 0.000 0.758 159 G HN 0.515 nan 8.290 nan 0.000 0.559 160 H N -0.905 118.153 119.070 -0.020 0.000 2.547 160 H HA 0.208 4.765 4.556 0.000 0.000 0.272 160 H C 0.883 176.131 175.328 -0.132 0.000 0.989 160 H CA -0.161 55.885 56.048 -0.003 0.000 1.214 160 H CB 0.257 30.110 29.762 0.153 0.000 1.389 160 H HN 0.124 nan 8.280 nan 0.000 0.577 161 V N 2.397 122.178 119.914 -0.222 0.000 2.485 161 V HA 0.032 4.152 4.120 0.000 0.000 0.287 161 V C 0.484 176.502 176.094 -0.127 0.000 1.022 161 V CA 0.350 62.456 62.300 -0.323 0.000 1.067 161 V CB 0.290 31.893 31.823 -0.366 0.000 0.967 161 V HN 0.336 nan 8.190 nan 0.000 0.479 162 R N 3.233 123.683 120.500 -0.084 0.000 2.494 162 R HA 0.581 4.921 4.340 0.000 0.000 0.305 162 R C 0.414 176.692 176.300 -0.036 0.000 0.959 162 R CA -0.457 55.620 56.100 -0.038 0.000 0.864 162 R CB 1.980 32.277 30.300 -0.006 0.000 1.159 162 R HN 0.869 nan 8.270 nan 0.000 0.446 163 G N 1.324 110.107 108.800 -0.028 0.000 2.527 163 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 163 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 163 G C 0.044 174.932 174.900 -0.019 0.000 1.231 163 G CA -0.285 44.801 45.100 -0.024 0.000 0.838 163 G HN 0.818 nan 8.290 nan 0.000 0.570 164 N N -0.910 117.778 118.700 -0.020 0.000 2.721 164 N HA -0.179 4.561 4.740 0.000 0.000 0.249 164 N C 0.188 175.686 175.510 -0.019 0.000 1.072 164 N CA 1.408 54.447 53.050 -0.019 0.000 0.710 164 N CB -0.657 37.821 38.487 -0.015 0.000 0.993 164 N HN 0.830 nan 8.380 nan 0.000 0.547 165 Q N 0.762 120.549 119.800 -0.022 0.000 2.398 165 Q HA 0.195 4.535 4.340 0.000 0.000 0.251 165 Q C -0.281 175.700 176.000 -0.032 0.000 0.999 165 Q CA -0.442 55.349 55.803 -0.021 0.000 0.874 165 Q CB 0.444 29.174 28.738 -0.013 0.000 1.215 165 Q HN 0.105 nan 8.270 nan 0.000 0.470 166 K N 2.262 122.643 120.400 -0.031 0.000 3.156 166 K HA -0.235 4.085 4.320 0.000 0.000 0.266 166 K C -0.297 176.275 176.600 -0.047 0.000 0.966 166 K CA 0.516 56.780 56.287 -0.039 0.000 0.719 166 K CB -0.744 31.728 32.500 -0.048 0.000 1.333 166 K HN 0.659 nan 8.250 nan 0.000 0.468 180 P HA -0.049 nan 4.420 nan 0.000 0.216 180 P C 0.670 177.967 177.300 -0.005 0.000 1.157 180 P CA 1.460 64.555 63.100 -0.008 0.000 0.880 180 P CB -0.004 31.688 31.700 -0.014 0.000 0.791 181 L N -3.056 118.163 121.223 -0.008 0.000 5.081 181 L HA -0.195 4.145 4.340 0.000 0.000 0.423 181 L C 0.339 177.202 176.870 -0.012 0.000 1.019 181 L CA 0.875 55.712 54.840 -0.005 0.000 1.223 181 L CB -2.954 39.111 42.059 0.010 0.000 1.940 181 L HN 0.332 nan 8.230 nan 0.000 0.675 182 T N -3.248 111.296 114.554 -0.017 0.000 2.916 182 T HA 0.708 5.058 4.350 0.000 0.000 0.292 182 T C -0.225 174.461 174.700 -0.022 0.000 1.064 182 T CA -0.689 61.397 62.100 -0.022 0.000 1.011 182 T CB 2.779 71.635 68.868 -0.021 0.000 1.152 182 T HN -0.081 nan 8.240 nan 0.000 0.510 183 V N 2.916 122.816 119.914 -0.023 0.000 2.334 183 V HA 0.341 4.462 4.120 0.000 0.000 0.267 183 V C 1.584 177.665 176.094 -0.021 0.000 1.040 183 V CA 0.093 62.381 62.300 -0.020 0.000 0.866 183 V CB 0.227 32.041 31.823 -0.014 0.000 1.019 183 V HN 1.214 nan 8.190 nan 0.000 0.468 184 T N 0.416 114.959 114.554 -0.019 0.000 3.014 184 T HA 0.245 4.595 4.350 0.000 0.000 0.250 184 T C 0.491 175.181 174.700 -0.016 0.000 1.060 184 T CA -0.068 62.022 62.100 -0.017 0.000 1.040 184 T CB 0.456 69.315 68.868 -0.015 0.000 0.971 184 T HN 0.500 nan 8.240 nan 0.000 0.497 185 E N 1.468 121.658 120.200 -0.016 0.000 2.249 185 E HA 0.680 5.031 4.350 0.000 0.000 0.263 185 E C -0.712 175.877 176.600 -0.018 0.000 0.950 185 E CA -0.613 55.778 56.400 -0.014 0.000 0.827 185 E CB 2.071 31.765 29.700 -0.009 0.000 1.220 185 E HN 0.170 nan 8.360 nan 0.000 0.411 186 S N -0.600 115.090 115.700 -0.017 0.000 2.722 186 S HA 0.704 5.174 4.470 0.000 0.000 0.292 186 S C 0.542 175.131 174.600 -0.018 0.000 1.135 186 S CA -0.073 58.111 58.200 -0.027 0.000 1.003 186 S CB 1.342 64.527 63.200 -0.025 0.000 1.067 186 S HN 0.801 nan 8.310 nan 0.000 0.546 187 G N 1.723 110.503 108.800 -0.034 0.000 2.582 187 G HA2 -0.311 3.649 3.960 0.000 0.000 0.288 187 G HA3 -0.311 3.649 3.960 0.000 0.000 0.288 187 G C 0.215 175.139 174.900 0.040 0.000 1.247 187 G CA 0.775 45.863 45.100 -0.020 0.000 0.972 187 G HN 0.662 nan 8.290 nan 0.000 0.557 188 D N 0.513 120.950 120.400 0.062 0.000 2.123 188 D HA 0.086 4.727 4.640 0.000 0.000 0.196 188 D C 2.817 179.221 176.300 0.173 0.000 0.992 188 D CA 2.466 56.560 54.000 0.157 0.000 0.833 188 D CB -0.810 40.056 40.800 0.109 0.000 0.954 188 D HN 0.834 nan 8.370 nan 0.000 0.455 189 A N 0.529 123.397 122.820 0.079 0.000 1.908 189 A HA -0.059 4.261 4.320 0.000 0.000 0.218 189 A C 2.373 179.973 177.584 0.027 0.000 1.181 189 A CA 2.179 54.240 52.037 0.040 0.000 0.627 189 A CB -1.084 17.926 19.000 0.017 0.000 0.818 189 A HN 0.322 nan 8.150 nan 0.000 0.445 190 G N -1.412 107.409 108.800 0.034 0.000 2.403 190 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 190 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 190 G C 1.421 176.352 174.900 0.052 0.000 1.154 190 G CA 1.039 46.148 45.100 0.015 0.000 0.784 190 G HN 0.554 nan 8.290 nan 0.000 0.538 191 F N 1.627 121.564 119.950 -0.021 0.000 2.095 191 F HA -0.014 4.513 4.527 0.000 0.000 0.298 191 F C 2.294 178.130 175.800 0.060 0.000 1.104 191 F CA 1.212 59.242 58.000 0.051 0.000 1.232 191 F CB -0.353 38.685 39.000 0.064 0.000 0.987 191 F HN 0.060 nan 8.300 nan 0.000 0.475 192 L N 0.151 121.161 121.223 -0.355 0.000 2.046 192 L HA -0.241 4.099 4.340 0.000 0.000 0.208 192 L C 2.607 179.329 176.870 -0.247 0.000 1.077 192 L CA 1.581 56.180 54.840 -0.402 0.000 0.747 192 L CB -1.042 40.915 42.059 -0.171 0.000 0.896 192 L HN 0.251 nan 8.230 nan 0.000 0.432 193 Q N -0.044 119.677 119.800 -0.132 0.000 2.061 193 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 193 Q C 2.490 178.439 176.000 -0.086 0.000 0.984 193 Q CA 1.749 57.500 55.803 -0.086 0.000 0.846 193 Q CB -0.345 28.366 28.738 -0.045 0.000 0.902 193 Q HN 0.586 nan 8.270 nan 0.000 0.421 194 A N 0.915 123.698 122.820 -0.063 0.000 1.940 194 A HA -0.173 4.147 4.320 0.000 0.000 0.219 194 A C 2.075 179.617 177.584 -0.069 0.000 1.176 194 A CA 1.140 53.178 52.037 0.002 0.000 0.631 194 A CB -0.699 18.411 19.000 0.183 0.000 0.814 194 A HN 0.300 nan 8.150 nan 0.000 0.446 195 L N -0.914 120.181 121.223 -0.213 0.000 2.083 195 L HA -0.168 4.172 4.340 0.000 0.000 0.209 195 L C 2.765 179.547 176.870 -0.147 0.000 1.083 195 L CA 1.756 56.465 54.840 -0.218 0.000 0.752 195 L CB -0.837 41.001 42.059 -0.369 0.000 0.899 195 L HN 0.345 nan 8.230 nan 0.000 0.433 196 T N 0.209 114.681 114.554 -0.137 0.000 2.788 196 T HA -0.130 4.220 4.350 0.000 0.000 0.268 196 T C 1.964 176.607 174.700 -0.095 0.000 1.044 196 T CA 1.078 63.116 62.100 -0.103 0.000 1.139 196 T CB -0.150 68.667 68.868 -0.085 0.000 0.867 196 T HN 0.201 nan 8.240 nan 0.000 0.454 197 L N 0.660 121.832 121.223 -0.086 0.000 2.046 197 L HA -0.083 4.257 4.340 0.000 0.000 0.208 197 L C 2.652 179.439 176.870 -0.139 0.000 1.077 197 L CA 0.957 55.745 54.840 -0.086 0.000 0.747 197 L CB -0.853 41.173 42.059 -0.056 0.000 0.896 197 L HN 0.154 nan 8.230 nan 0.000 0.432 198 V N -0.063 119.771 119.914 -0.133 0.000 2.332 198 V HA -0.299 3.821 4.120 0.000 0.000 0.248 198 V C 2.153 178.095 176.094 -0.254 0.000 1.055 198 V CA 1.944 64.119 62.300 -0.209 0.000 1.038 198 V CB -0.571 31.200 31.823 -0.086 0.000 0.651 198 V HN 0.431 nan 8.190 nan 0.000 0.450 199 D N 0.041 120.342 120.400 -0.165 0.000 2.117 199 D HA -0.129 4.511 4.640 0.000 0.000 0.197 199 D C 2.066 178.273 176.300 -0.155 0.000 0.987 199 D CA 1.333 55.249 54.000 -0.140 0.000 0.829 199 D CB -0.251 40.490 40.800 -0.098 0.000 0.961 199 D HN 0.408 nan 8.370 nan 0.000 0.460 200 I N 0.701 121.181 120.570 -0.150 0.000 2.208 200 I HA -0.252 3.918 4.170 0.000 0.000 0.245 200 I C 2.386 178.371 176.117 -0.220 0.000 1.097 200 I CA 0.785 62.007 61.300 -0.130 0.000 1.363 200 I CB -0.164 37.786 38.000 -0.083 0.000 1.051 200 I HN -0.019 nan 8.210 nan 0.000 0.413 201 I N -0.067 120.252 120.570 -0.417 0.000 2.142 201 I HA -0.263 3.907 4.170 0.000 0.000 0.240 201 I C 2.476 178.230 176.117 -0.604 0.000 1.078 201 I CA 1.368 62.153 61.300 -0.859 0.000 1.343 201 I CB -0.379 37.041 38.000 -0.967 0.000 1.046 201 I HN 0.023 nan 8.210 nan 0.000 0.405 202 V N 0.575 120.228 119.914 -0.435 0.000 2.379 202 V HA -0.241 3.879 4.120 0.000 0.000 0.245 202 V C 1.964 177.992 176.094 -0.111 0.000 1.044 202 V CA 1.826 63.988 62.300 -0.229 0.000 1.036 202 V CB -0.721 31.000 31.823 -0.171 0.000 0.664 202 V HN 0.354 nan 8.190 nan 0.000 0.453 203 D N -0.347 119.985 120.400 -0.112 0.000 2.149 203 D HA -0.115 4.525 4.640 0.000 0.000 0.198 203 D C 1.517 177.771 176.300 -0.077 0.000 0.990 203 D CA 0.917 54.876 54.000 -0.068 0.000 0.839 203 D CB -0.133 40.629 40.800 -0.064 0.000 0.948 203 D HN 0.557 nan 8.370 nan 0.000 0.460 232 H N -0.962 118.039 119.070 -0.116 0.000 2.321 232 H HA -0.114 4.442 4.556 0.000 0.000 0.300 232 H C 1.449 176.502 175.328 -0.459 0.000 1.087 232 H CA 1.358 57.145 56.048 -0.434 0.000 1.319 232 H CB -0.083 29.604 29.762 -0.125 0.000 1.379 232 H HN 0.338 nan 8.280 nan 0.000 0.501 233 F N 2.118 122.066 119.950 -0.004 0.000 2.065 233 F HA -0.313 4.214 4.527 0.000 0.000 0.298 233 F C 2.810 178.639 175.800 0.047 0.000 1.112 233 F CA 2.187 60.236 58.000 0.083 0.000 1.212 233 F CB -1.023 38.046 39.000 0.115 0.000 0.975 233 F HN 0.201 nan 8.300 nan 0.000 0.476 234 Q N 0.429 120.190 119.800 -0.066 0.000 2.096 234 Q HA -0.205 4.136 4.340 0.000 0.000 0.204 234 Q C 2.401 178.307 176.000 -0.156 0.000 0.982 234 Q CA 3.104 58.826 55.803 -0.135 0.000 0.850 234 Q CB -1.710 27.034 28.738 0.010 0.000 0.901 234 Q HN 0.622 nan 8.270 nan 0.000 0.422 235 R N -0.256 120.110 120.500 -0.224 0.000 2.094 235 R HA -0.096 4.244 4.340 0.000 0.000 0.239 235 R C 2.208 178.440 176.300 -0.114 0.000 1.137 235 R CA 2.023 57.967 56.100 -0.260 0.000 0.943 235 R CB -1.556 28.450 30.300 -0.491 0.000 0.850 235 R HN 0.751 nan 8.270 nan 0.000 0.433 236 F N 0.778 120.671 119.950 -0.095 0.000 2.206 236 F HA 0.056 4.583 4.527 0.000 0.000 0.298 236 F C 2.197 177.903 175.800 -0.156 0.000 1.090 236 F CA 0.753 58.670 58.000 -0.138 0.000 1.323 236 F CB -0.951 37.970 39.000 -0.131 0.000 1.028 236 F HN 0.301 nan 8.300 nan 0.000 0.492 237 D N -0.279 120.044 120.400 -0.128 0.000 2.117 237 D HA -0.248 4.392 4.640 0.000 0.000 0.197 237 D C 2.164 178.470 176.300 0.009 0.000 0.987 237 D CA 0.990 54.907 54.000 -0.138 0.000 0.829 237 D CB -0.310 40.250 40.800 -0.400 0.000 0.961 237 D HN 0.156 nan 8.370 nan 0.000 0.460 238 F N 0.774 120.661 119.950 -0.105 0.000 2.095 238 F HA -0.157 4.370 4.527 0.000 0.000 0.298 238 F C 1.944 177.697 175.800 -0.078 0.000 1.104 238 F CA 1.487 59.444 58.000 -0.071 0.000 1.232 238 F CB -0.244 38.706 39.000 -0.085 0.000 0.987 238 F HN -0.007 nan 8.300 nan 0.000 0.475 239 I N 0.036 120.596 120.570 -0.017 0.000 2.226 239 I HA -0.273 3.897 4.170 0.000 0.000 0.245 239 I C 2.633 178.541 176.117 -0.348 0.000 1.100 239 I CA 1.413 62.546 61.300 -0.278 0.000 1.374 239 I CB -0.632 37.216 38.000 -0.254 0.000 1.057 239 I HN 0.098 nan 8.210 nan 0.000 0.413 240 R N 1.163 121.620 120.500 -0.073 0.000 2.127 240 R HA -0.102 4.238 4.340 0.000 0.000 0.238 240 R C 1.223 177.661 176.300 0.230 0.000 1.134 240 R CA 0.999 57.219 56.100 0.200 0.000 0.975 240 R CB 0.122 30.557 30.300 0.226 0.000 0.865 240 R HN 0.309 nan 8.270 nan 0.000 0.447 244 N N 0.513 119.319 118.700 0.176 0.000 2.573 244 N HA 0.219 4.959 4.740 0.000 0.000 0.262 244 N C -1.263 174.417 175.510 0.282 0.000 1.029 244 N CA -0.137 53.020 53.050 0.179 0.000 0.882 244 N CB 0.980 39.513 38.487 0.077 0.000 1.204 244 N HN 0.036 nan 8.380 nan 0.000 0.519 245 W N 2.908 124.173 121.300 -0.058 0.000 2.261 245 W HA 0.382 5.043 4.660 0.000 0.000 0.323 245 W C -1.323 175.158 176.519 -0.064 0.000 1.243 245 W CA -1.502 55.807 57.345 -0.060 0.000 1.210 245 W CB -0.534 28.888 29.460 -0.063 0.000 1.149 245 W HN 0.325 nan 8.180 nan 0.000 0.562 246 P HA 0.242 nan 4.420 nan 0.000 0.274 246 P C 0.174 177.475 177.300 0.002 0.000 1.237 246 P CA -0.338 62.776 63.100 0.024 0.000 0.793 246 P CB 0.572 32.255 31.700 -0.028 0.000 0.977 247 G N 0.049 108.814 108.800 -0.060 0.000 2.432 247 G HA2 0.426 4.387 3.960 0.000 0.000 0.239 247 G HA3 0.426 4.387 3.960 0.000 0.000 0.239 247 G C -0.092 174.693 174.900 -0.191 0.000 1.291 247 G CA -0.347 44.687 45.100 -0.111 0.000 0.863 247 G HN 0.534 nan 8.290 nan 0.000 0.560 248 V N 0.671 120.463 119.914 -0.204 0.000 2.864 248 V HA 0.674 4.794 4.120 0.000 0.000 0.314 248 V C -0.544 175.359 176.094 -0.319 0.000 1.073 248 V CA -1.809 60.311 62.300 -0.300 0.000 0.956 248 V CB 1.185 32.867 31.823 -0.235 0.000 1.023 248 V HN 0.602 nan 8.190 nan 0.000 0.435 249 Y N 1.197 121.335 120.300 -0.270 0.000 2.550 249 Y HA 0.442 4.993 4.550 0.000 0.000 0.343 249 Y C 1.252 177.098 175.900 -0.090 0.000 1.245 249 Y CA 0.869 58.888 58.100 -0.135 0.000 1.462 249 Y CB 0.612 39.053 38.460 -0.032 0.000 1.340 249 Y HN 0.864 nan 8.280 nan 0.000 0.604 250 T N 0.951 115.657 114.554 0.254 0.000 2.902 250 T HA 0.765 5.115 4.350 0.000 0.000 0.283 250 T C -0.160 174.761 174.700 0.369 0.000 1.009 250 T CA -0.209 62.032 62.100 0.235 0.000 1.051 250 T CB 0.536 69.486 68.868 0.136 0.000 0.999 250 T HN 0.927 nan 8.240 nan 0.000 0.474 251 G N 1.562 110.581 108.800 0.365 0.000 2.632 251 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 251 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 251 G C -1.014 173.951 174.900 0.108 0.000 1.465 251 G CA -0.260 44.978 45.100 0.230 0.000 0.824 251 G HN 1.039 nan 8.290 nan 0.000 0.509 252 V N -1.027 118.896 119.914 0.015 0.000 2.732 252 V HA 0.796 4.916 4.120 0.000 0.000 0.310 252 V C 1.305 177.358 176.094 -0.067 0.000 1.053 252 V CA 0.369 62.664 62.300 -0.009 0.000 0.957 252 V CB 1.291 33.110 31.823 -0.006 0.000 1.018 252 V HN 1.269 nan 8.190 nan 0.000 0.452 253 T N -1.073 113.450 114.554 -0.052 0.000 3.023 253 T HA 0.076 4.426 4.350 0.000 0.000 0.266 253 T C 0.244 174.899 174.700 -0.075 0.000 1.093 253 T CA 1.203 63.257 62.100 -0.077 0.000 1.129 253 T CB -0.486 68.360 68.868 -0.036 0.000 0.899 253 T HN 0.797 nan 8.240 nan 0.000 0.491 254 D N 2.783 123.152 120.400 -0.052 0.000 2.443 254 D HA 0.350 4.990 4.640 0.000 0.000 0.281 254 D C -2.576 173.698 176.300 -0.043 0.000 1.210 254 D CA -1.193 52.779 54.000 -0.046 0.000 0.875 254 D CB 1.305 42.090 40.800 -0.026 0.000 1.125 254 D HN 0.320 nan 8.370 nan 0.000 0.503 255 P HA 0.246 nan 4.420 nan 0.000 0.274 255 P C -2.554 174.721 177.300 -0.040 0.000 1.237 255 P CA -1.362 61.708 63.100 -0.050 0.000 0.793 255 P CB 0.068 31.727 31.700 -0.069 0.000 0.977 256 P HA -0.026 nan 4.420 nan 0.000 0.262 256 P C 0.995 178.277 177.300 -0.030 0.000 1.182 256 P CA 0.352 63.436 63.100 -0.026 0.000 0.761 256 P CB 0.075 31.763 31.700 -0.021 0.000 0.795 257 A N 4.562 127.367 122.820 -0.025 0.000 1.923 257 A HA -0.229 4.091 4.320 0.000 0.000 0.222 257 A C 2.006 179.573 177.584 -0.028 0.000 1.258 257 A CA 2.435 54.457 52.037 -0.026 0.000 0.670 257 A CB -1.706 17.282 19.000 -0.019 0.000 0.834 257 A HN 0.647 nan 8.150 nan 0.000 0.470 258 G N -0.900 107.885 108.800 -0.025 0.000 3.371 258 G HA2 0.368 4.328 3.960 0.000 0.000 0.248 258 G HA3 0.368 4.328 3.960 0.000 0.000 0.248 258 G C 0.566 175.450 174.900 -0.028 0.000 1.161 258 G CA 0.804 45.889 45.100 -0.025 0.000 0.796 258 G HN 0.876 nan 8.290 nan 0.000 0.539 259 S N -0.160 115.520 115.700 -0.032 0.000 2.632 259 S HA 0.423 4.894 4.470 0.000 0.000 0.271 259 S C -1.378 173.196 174.600 -0.043 0.000 1.260 259 S CA -1.096 57.084 58.200 -0.035 0.000 1.010 259 S CB 2.254 65.433 63.200 -0.035 0.000 0.965 259 S HN -0.116 nan 8.310 nan 0.000 0.534 260 P HA -0.040 nan 4.420 nan 0.000 0.217 260 P C 1.626 178.884 177.300 -0.069 0.000 1.151 260 P CA 1.761 64.831 63.100 -0.050 0.000 0.849 260 P CB -0.439 31.235 31.700 -0.043 0.000 0.787 261 G N -0.225 108.531 108.800 -0.073 0.000 2.402 261 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 261 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 261 G C 1.643 176.475 174.900 -0.113 0.000 1.162 261 G CA 0.829 45.868 45.100 -0.100 0.000 0.777 261 G HN 0.328 nan 8.290 nan 0.000 0.539 262 A N 0.939 123.705 122.820 -0.089 0.000 1.930 262 A HA 0.026 4.346 4.320 0.000 0.000 0.217 262 A C 2.136 179.667 177.584 -0.088 0.000 1.175 262 A CA 1.800 53.784 52.037 -0.088 0.000 0.627 262 A CB -0.322 18.640 19.000 -0.065 0.000 0.815 262 A HN 0.451 nan 8.150 nan 0.000 0.443 263 E N -0.159 119.995 120.200 -0.077 0.000 2.204 263 E HA -0.042 4.308 4.350 0.000 0.000 0.194 263 E C 2.233 178.778 176.600 -0.091 0.000 0.989 263 E CA 0.722 57.079 56.400 -0.072 0.000 0.824 263 E CB -0.244 29.422 29.700 -0.057 0.000 0.756 263 E HN 0.632 nan 8.360 nan 0.000 0.477 264 A N 1.371 124.124 122.820 -0.113 0.000 1.873 264 A HA -0.250 4.070 4.320 0.000 0.000 0.215 264 A C 2.081 179.557 177.584 -0.180 0.000 1.186 264 A CA 1.305 53.255 52.037 -0.145 0.000 0.616 264 A CB -0.426 18.475 19.000 -0.164 0.000 0.823 264 A HN 0.149 nan 8.150 nan 0.000 0.442 265 Q N -0.660 119.024 119.800 -0.192 0.000 2.096 265 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 265 Q C 2.416 178.316 176.000 -0.167 0.000 0.982 265 Q CA 1.563 57.234 55.803 -0.220 0.000 0.850 265 Q CB -0.401 28.216 28.738 -0.201 0.000 0.901 265 Q HN 0.696 nan 8.270 nan 0.000 0.422 266 A N 1.233 123.985 122.820 -0.115 0.000 1.930 266 A HA -0.223 4.097 4.320 0.000 0.000 0.217 266 A C 2.011 179.554 177.584 -0.068 0.000 1.175 266 A CA 1.573 53.564 52.037 -0.076 0.000 0.627 266 A CB -0.522 18.445 19.000 -0.055 0.000 0.815 266 A HN 0.303 nan 8.150 nan 0.000 0.443 267 R N -0.661 119.790 120.500 -0.082 0.000 2.081 267 R HA -0.137 4.203 4.340 0.000 0.000 0.235 267 R C 1.961 178.217 176.300 -0.073 0.000 1.131 267 R CA 1.825 57.883 56.100 -0.070 0.000 0.960 267 R CB -0.499 29.752 30.300 -0.081 0.000 0.856 267 R HN 0.389 nan 8.270 nan 0.000 0.436 268 L N 0.952 122.096 121.223 -0.131 0.000 2.046 268 L HA -0.048 4.293 4.340 0.000 0.000 0.208 268 L C 2.028 178.858 176.870 -0.066 0.000 1.077 268 L CA 1.638 56.382 54.840 -0.160 0.000 0.747 268 L CB -0.437 41.416 42.059 -0.343 0.000 0.896 268 L HN 0.319 nan 8.230 nan 0.000 0.432 269 I N -0.281 120.246 120.570 -0.071 0.000 2.208 269 I HA -0.318 3.852 4.170 0.000 0.000 0.245 269 I C 2.577 178.759 176.117 0.107 0.000 1.097 269 I CA 1.316 62.641 61.300 0.041 0.000 1.363 269 I CB -0.642 37.363 38.000 0.009 0.000 1.051 269 I HN 0.372 nan 8.210 nan 0.000 0.413 270 A N 0.358 123.210 122.820 0.052 0.000 1.873 270 A HA -0.214 4.106 4.320 0.000 0.000 0.215 270 A C 1.974 179.606 177.584 0.080 0.000 1.186 270 A CA 1.971 54.041 52.037 0.055 0.000 0.616 270 A CB -0.554 18.458 19.000 0.021 0.000 0.823 270 A HN 0.330 nan 8.150 nan 0.000 0.442 271 D N -1.154 119.294 120.400 0.080 0.000 2.144 271 D HA -0.104 4.537 4.640 0.000 0.000 0.200 271 D C 1.587 178.010 176.300 0.205 0.000 0.978 271 D CA 1.005 55.066 54.000 0.101 0.000 0.833 271 D CB -0.424 40.405 40.800 0.049 0.000 0.961 271 D HN 0.413 nan 8.370 nan 0.000 0.470 272 F N 1.740 121.742 119.950 0.086 0.000 2.134 272 F HA -0.098 4.429 4.527 0.000 0.000 0.299 272 F C 2.202 178.122 175.800 0.199 0.000 1.097 272 F CA 1.178 59.289 58.000 0.185 0.000 1.264 272 F CB -0.356 38.775 39.000 0.218 0.000 1.001 272 F HN -0.073 nan 8.300 nan 0.000 0.479 273 A N 0.118 123.023 122.820 0.142 0.000 1.902 273 A HA -0.059 4.261 4.320 0.000 0.000 0.217 273 A C 2.534 180.104 177.584 -0.023 0.000 1.181 273 A CA 1.704 53.751 52.037 0.017 0.000 0.623 273 A CB -1.768 17.270 19.000 0.064 0.000 0.818 273 A HN 0.475 nan 8.150 nan 0.000 0.443 274 G N -1.394 107.429 108.800 0.038 0.000 2.418 274 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 274 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 274 G C 1.448 176.372 174.900 0.039 0.000 1.158 274 G CA 1.163 46.284 45.100 0.035 0.000 0.771 274 G HN 0.464 nan 8.290 nan 0.000 0.545 275 F N 1.283 121.182 119.950 -0.085 0.000 2.134 275 F HA 0.065 4.593 4.527 0.000 0.000 0.299 275 F C 2.451 178.146 175.800 -0.174 0.000 1.097 275 F CA 0.984 58.927 58.000 -0.095 0.000 1.264 275 F CB -0.249 38.712 39.000 -0.067 0.000 1.001 275 F HN 0.029 nan 8.300 nan 0.000 0.479 276 L N -0.196 120.797 121.223 -0.383 0.000 2.083 276 L HA -0.228 4.112 4.340 0.000 0.000 0.209 276 L C 2.131 178.790 176.870 -0.352 0.000 1.083 276 L CA 1.414 55.978 54.840 -0.459 0.000 0.752 276 L CB -0.907 40.907 42.059 -0.408 0.000 0.899 276 L HN 0.096 nan 8.230 nan 0.000 0.433 277 D N 0.414 120.675 120.400 -0.231 0.000 2.123 277 D HA -0.169 4.471 4.640 0.000 0.000 0.196 277 D C 2.236 178.410 176.300 -0.211 0.000 0.992 277 D CA 1.297 55.193 54.000 -0.173 0.000 0.833 277 D CB -0.089 40.653 40.800 -0.097 0.000 0.954 277 D HN 0.331 nan 8.370 nan 0.000 0.455 278 I N 0.610 121.039 120.570 -0.236 0.000 2.142 278 I HA -0.247 3.923 4.170 0.000 0.000 0.240 278 I C 2.532 178.431 176.117 -0.363 0.000 1.078 278 I CA 0.753 61.922 61.300 -0.219 0.000 1.343 278 I CB -0.225 37.717 38.000 -0.098 0.000 1.046 278 I HN -0.037 nan 8.210 nan 0.000 0.405 279 L N 0.482 121.348 121.223 -0.594 0.000 2.042 279 L HA -0.251 4.089 4.340 0.000 0.000 0.210 279 L C 2.358 178.740 176.870 -0.814 0.000 1.076 279 L CA 1.294 55.630 54.840 -0.839 0.000 0.749 279 L CB -0.790 40.641 42.059 -1.046 0.000 0.893 279 L HN 0.352 nan 8.230 nan 0.000 0.432 280 N N 0.315 118.706 118.700 -0.515 0.000 2.104 280 N HA -0.092 4.648 4.740 0.000 0.000 0.190 280 N C 1.095 176.492 175.510 -0.187 0.000 1.024 280 N CA 1.113 53.986 53.050 -0.294 0.000 0.853 280 N CB -0.587 37.790 38.487 -0.183 0.000 1.008 280 N HN 0.326 nan 8.380 nan 0.000 0.424 284 S N -0.403 115.326 115.700 0.047 0.000 2.593 284 S HA 0.479 4.949 4.470 0.000 0.000 0.236 284 S C 1.556 176.136 174.600 -0.033 0.000 0.991 284 S CA 0.681 58.864 58.200 -0.028 0.000 0.963 284 S CB 0.408 63.580 63.200 -0.047 0.000 0.865 284 S HN 0.663 nan 8.310 nan 0.000 0.488 285 G N 1.165 109.952 108.800 -0.022 0.000 2.176 285 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 285 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 285 G C 0.353 175.231 174.900 -0.035 0.000 0.986 285 G CA -0.348 44.734 45.100 -0.030 0.000 0.643 285 G HN 0.773 nan 8.290 nan 0.000 0.522 286 G N 0.195 108.969 108.800 -0.044 0.000 2.569 286 G HA2 0.641 4.601 3.960 0.000 0.000 0.249 286 G HA3 0.641 4.601 3.960 0.000 0.000 0.249 286 G C 0.806 175.669 174.900 -0.062 0.000 1.216 286 G CA 0.456 45.525 45.100 -0.052 0.000 0.845 286 G HN 1.219 nan 8.290 nan 0.000 0.568 287 G N -0.693 108.074 108.800 -0.055 0.000 2.527 287 G HA2 0.570 4.530 3.960 0.000 0.000 0.248 287 G HA3 0.570 4.530 3.960 0.000 0.000 0.248 287 G C 0.464 175.314 174.900 -0.084 0.000 1.231 287 G CA 0.301 45.365 45.100 -0.060 0.000 0.838 287 G HN 1.093 nan 8.290 nan 0.000 0.570 288 A N 3.445 126.199 122.820 -0.110 0.000 2.491 288 A HA 0.504 4.824 4.320 0.000 0.000 0.261 288 A C -1.278 176.286 177.584 -0.034 0.000 1.101 288 A CA -0.818 51.130 52.037 -0.149 0.000 0.772 288 A CB -0.175 18.689 19.000 -0.227 0.000 1.043 288 A HN 0.595 nan 8.150 nan 0.000 0.501 289 P HA 0.291 nan 4.420 nan 0.000 0.276 289 P C -2.215 175.143 177.300 0.096 0.000 1.252 289 P CA -1.542 61.584 63.100 0.043 0.000 0.802 289 P CB 0.072 31.797 31.700 0.041 0.000 1.035 290 P HA -0.135 nan 4.420 nan 0.000 0.219 290 P C 1.294 178.656 177.300 0.104 0.000 1.146 290 P CA 1.642 64.791 63.100 0.083 0.000 0.808 290 P CB -0.458 31.273 31.700 0.052 0.000 0.779 291 A N -1.790 121.091 122.820 0.101 0.000 2.234 291 A HA -0.187 4.134 4.320 0.000 0.000 0.216 291 A C 1.861 179.547 177.584 0.169 0.000 1.167 291 A CA 0.877 52.979 52.037 0.108 0.000 0.698 291 A CB -1.660 17.393 19.000 0.088 0.000 0.779 291 A HN 0.151 nan 8.150 nan 0.000 0.475 292 F N 0.657 120.645 119.950 0.063 0.000 2.074 292 F HA 0.095 4.622 4.527 0.000 0.000 0.293 292 F C 2.297 178.178 175.800 0.135 0.000 1.116 292 F CA 1.617 59.682 58.000 0.108 0.000 1.212 292 F CB -0.828 38.212 39.000 0.066 0.000 0.998 292 F HN 0.194 nan 8.300 nan 0.000 0.471 293 G N -0.138 108.633 108.800 -0.047 0.000 2.408 293 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 293 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 293 G C 1.692 176.529 174.900 -0.105 0.000 1.150 293 G CA 1.131 46.149 45.100 -0.137 0.000 0.776 293 G HN 0.340 nan 8.290 nan 0.000 0.542 294 V N 0.896 120.790 119.914 -0.033 0.000 2.407 294 V HA 0.018 4.139 4.120 0.000 0.000 0.248 294 V C 2.375 178.444 176.094 -0.042 0.000 1.055 294 V CA 2.015 64.302 62.300 -0.023 0.000 1.049 294 V CB -1.275 30.554 31.823 0.009 0.000 0.662 294 V HN 0.744 nan 8.190 nan 0.000 0.455 298 K N 0.600 120.946 120.400 -0.091 0.000 2.217 298 K HA 0.358 4.678 4.320 0.000 0.000 0.202 298 K C 1.829 178.357 176.600 -0.120 0.000 1.051 298 K CA 1.492 57.726 56.287 -0.088 0.000 0.952 298 K CB -1.008 31.453 32.500 -0.064 0.000 0.736 298 K HN 0.497 nan 8.250 nan 0.000 0.453 299 L N -0.110 121.023 121.223 -0.149 0.000 2.093 299 L HA -0.036 4.305 4.340 0.000 0.000 0.208 299 L C 2.968 179.725 176.870 -0.189 0.000 1.085 299 L CA 1.203 55.952 54.840 -0.151 0.000 0.755 299 L CB -0.448 41.495 42.059 -0.193 0.000 0.904 299 L HN 0.537 nan 8.230 nan 0.000 0.435 300 G N -0.610 108.086 108.800 -0.174 0.000 2.402 300 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 300 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 300 G C 1.568 176.129 174.900 -0.565 0.000 1.162 300 G CA 0.664 45.554 45.100 -0.350 0.000 0.777 300 G HN 0.481 nan 8.290 nan 0.000 0.539 301 G N 0.835 109.477 108.800 -0.264 0.000 2.418 301 G HA2 -0.187 3.774 3.960 0.000 0.000 0.217 301 G HA3 -0.187 3.774 3.960 0.000 0.000 0.217 301 G C 1.468 176.223 174.900 -0.243 0.000 1.158 301 G CA 1.296 46.270 45.100 -0.209 0.000 0.771 301 G HN 0.315 nan 8.290 nan 0.000 0.545 302 D N 0.627 120.888 120.400 -0.233 0.000 2.117 302 D HA -0.080 4.560 4.640 0.000 0.000 0.197 302 D C 2.540 178.664 176.300 -0.294 0.000 0.987 302 D CA 0.617 54.483 54.000 -0.224 0.000 0.829 302 D CB -0.153 40.534 40.800 -0.187 0.000 0.961 302 D HN 0.388 nan 8.370 nan 0.000 0.460 303 I N 0.212 120.559 120.570 -0.371 0.000 2.202 303 I HA -0.208 3.962 4.170 0.000 0.000 0.242 303 I C 2.357 178.298 176.117 -0.294 0.000 1.091 303 I CA 0.385 61.463 61.300 -0.370 0.000 1.368 303 I CB -0.087 37.722 38.000 -0.318 0.000 1.058 303 I HN -0.031 nan 8.210 nan 0.000 0.410 304 L N 0.172 121.152 121.223 -0.405 0.000 2.083 304 L HA -0.219 4.121 4.340 0.000 0.000 0.209 304 L C 2.676 179.450 176.870 -0.160 0.000 1.083 304 L CA 1.924 56.675 54.840 -0.148 0.000 0.752 304 L CB -0.563 41.421 42.059 -0.126 0.000 0.899 304 L HN 0.218 nan 8.230 nan 0.000 0.433 305 S N -1.725 113.857 115.700 -0.197 0.000 2.368 305 S HA -0.234 4.236 4.470 0.000 0.000 0.225 305 S C 2.215 176.697 174.600 -0.196 0.000 1.030 305 S CA 1.485 59.580 58.200 -0.175 0.000 0.999 305 S CB -0.733 62.373 63.200 -0.157 0.000 0.844 305 S HN 0.673 nan 8.310 nan 0.000 0.459 306 C N 0.295 119.440 119.300 -0.258 0.000 2.393 306 C HA -0.096 4.364 4.460 0.000 0.000 0.276 306 C C 2.207 177.022 174.990 -0.292 0.000 1.215 306 C CA 0.980 59.801 59.018 -0.328 0.000 1.743 306 C CB -1.945 25.493 27.740 -0.503 0.000 2.044 306 C HN 0.847 nan 8.230 nan 0.000 0.464 307 W N 0.731 121.874 121.300 -0.263 0.000 2.335 307 W HA -0.147 4.513 4.660 0.000 0.000 0.311 307 W C 2.628 178.875 176.519 -0.453 0.000 1.213 307 W CA 1.062 58.220 57.345 -0.312 0.000 1.274 307 W CB -0.327 28.914 29.460 -0.365 0.000 1.148 307 W HN 0.309 nan 8.180 nan 0.000 0.498 308 K N 0.072 120.264 120.400 -0.347 0.000 2.152 308 K HA -0.145 4.175 4.320 0.000 0.000 0.206 308 K C 1.478 178.026 176.600 -0.087 0.000 1.048 308 K CA 1.045 57.155 56.287 -0.295 0.000 0.933 308 K CB -0.463 31.900 32.500 -0.229 0.000 0.721 308 K HN 0.237 nan 8.250 nan 0.000 0.447 309 L N -0.449 120.722 121.223 -0.088 0.000 2.611 309 L HA 0.153 4.493 4.340 0.000 0.000 0.229 309 L C 0.889 177.740 176.870 -0.032 0.000 1.137 309 L CA 0.133 54.939 54.840 -0.057 0.000 0.901 309 L CB 0.321 42.330 42.059 -0.084 0.000 1.098 309 L HN 0.347 nan 8.230 nan 0.000 0.456 310 G N 0.294 109.098 108.800 0.007 0.000 2.147 310 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 310 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 310 G C 0.153 175.036 174.900 -0.028 0.000 1.005 310 G CA 0.061 45.189 45.100 0.047 0.000 0.713 310 G HN 0.498 nan 8.290 nan 0.000 0.515 311 A N -0.197 122.540 122.820 -0.139 0.000 2.318 311 A HA 0.796 5.116 4.320 0.000 0.000 0.317 311 A C 0.290 177.556 177.584 -0.529 0.000 1.159 311 A CA -0.318 51.568 52.037 -0.252 0.000 0.799 311 A CB 1.773 20.629 19.000 -0.240 0.000 1.194 311 A HN 1.157 nan 8.150 nan 0.000 0.479 312 V N 4.617 124.201 119.914 -0.551 0.000 2.529 312 V HA 0.126 4.246 4.120 0.000 0.000 0.292 312 V C -1.961 173.683 176.094 -0.750 0.000 1.028 312 V CA -0.798 60.965 62.300 -0.895 0.000 1.074 312 V CB 0.601 32.148 31.823 -0.460 0.000 0.958 312 V HN 0.761 nan 8.190 nan 0.000 0.481 313 P HA 0.143 nan 4.420 nan 0.000 0.265 313 P C -0.373 176.575 177.300 -0.586 0.000 1.187 313 P CA 0.316 62.983 63.100 -0.722 0.000 0.766 313 P CB 0.438 31.750 31.700 -0.646 0.000 0.820 314 R N 2.081 122.177 120.500 -0.674 0.000 2.725 314 R HA 0.401 4.741 4.340 0.000 0.000 0.277 314 R C -0.348 175.557 176.300 -0.659 0.000 0.987 314 R CA -0.438 55.394 56.100 -0.447 0.000 0.901 314 R CB 1.173 31.325 30.300 -0.247 0.000 1.207 314 R HN 0.443 nan 8.270 nan 0.000 0.463 315 Y N -0.424 119.797 120.300 -0.132 0.000 2.471 315 Y HA 0.235 4.786 4.550 0.000 0.000 0.249 315 Y C 0.453 176.411 175.900 0.097 0.000 1.116 315 Y CA -0.116 57.896 58.100 -0.146 0.000 1.240 315 Y CB 1.277 39.490 38.460 -0.411 0.000 1.251 315 Y HN 0.573 nan 8.280 nan 0.000 0.527 316 S N 0.000 115.810 115.700 0.183 0.000 2.498 316 S HA 0.000 4.470 4.470 0.000 0.000 0.327 316 S CA 0.000 58.301 58.200 0.168 0.000 1.107 316 S CB 0.000 63.322 63.200 0.204 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517