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 1e3a_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQTAALL PRYDLPAPML DRPAKGADGA LLALAAGKNR ETIAAQFAQG DATA SEQUENCE GANGLAGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.535 174.600 -0.108 0.000 1.055 3 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 3 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 4 S N 1.631 117.262 115.700 -0.115 0.000 2.382 4 S HA -0.127 4.050 4.470 -0.488 0.000 0.228 4 S C 2.081 176.434 174.600 -0.412 0.000 1.027 4 S CA 1.764 59.852 58.200 -0.187 0.000 0.991 4 S CB -0.250 62.889 63.200 -0.102 0.000 0.823 4 S HN 0.919 nan 8.310 nan 0.000 0.469 5 S N 0.593 116.138 115.700 -0.258 0.000 2.562 5 S HA 0.096 4.273 4.470 -0.488 0.000 0.221 5 S C 0.361 174.876 174.600 -0.141 0.000 0.975 5 S CA -0.169 57.911 58.200 -0.199 0.000 0.918 5 S CB -0.141 63.054 63.200 -0.009 0.000 0.772 5 S HN 0.536 nan 8.310 nan 0.000 0.531 6 E N 0.761 120.872 120.200 -0.148 0.000 2.259 6 E HA 0.503 4.560 4.350 -0.488 0.000 0.281 6 E C -1.149 175.426 176.600 -0.042 0.000 1.027 6 E CA -0.511 55.850 56.400 -0.066 0.000 0.838 6 E CB 0.650 30.320 29.700 -0.051 0.000 1.066 6 E HN 0.465 nan 8.360 nan 0.000 0.401 7 I N 4.534 125.098 120.570 -0.011 0.000 2.447 7 I HA 0.291 4.167 4.170 -0.488 0.000 0.287 7 I C -0.415 175.713 176.117 0.018 0.000 1.023 7 I CA -0.754 60.553 61.300 0.011 0.000 1.083 7 I CB 1.803 39.795 38.000 -0.012 0.000 1.245 7 I HN 0.372 nan 8.210 nan 0.000 0.434 8 K N 7.287 127.732 120.400 0.076 0.000 2.244 8 K HA 0.688 4.715 4.320 -0.488 0.000 0.260 8 K C -1.335 175.369 176.600 0.173 0.000 0.951 8 K CA -0.486 55.860 56.287 0.099 0.000 0.826 8 K CB 1.385 33.926 32.500 0.069 0.000 1.108 8 K HN 0.558 nan 8.250 nan 0.000 0.433 9 I N 4.678 125.317 120.570 0.116 0.000 2.382 9 I HA 0.253 4.129 4.170 -0.488 0.000 0.286 9 I C -0.911 175.284 176.117 0.131 0.000 1.002 9 I CA -1.087 60.283 61.300 0.116 0.000 1.135 9 I CB 1.905 39.947 38.000 0.069 0.000 1.288 9 I HN 0.249 nan 8.210 nan 0.000 0.448 10 V N 6.839 126.870 119.914 0.195 0.000 2.417 10 V HA 0.483 4.310 4.120 -0.488 0.000 0.291 10 V C 0.059 176.245 176.094 0.153 0.000 1.024 10 V CA -0.680 61.719 62.300 0.166 0.000 0.861 10 V CB 1.740 33.690 31.823 0.212 0.000 0.985 10 V HN 0.650 nan 8.190 nan 0.000 0.436 11 R N 2.621 123.178 120.500 0.095 0.000 2.460 11 R HA 0.468 4.515 4.340 -0.488 0.000 0.303 11 R C -0.515 175.837 176.300 0.087 0.000 0.968 11 R CA -0.749 55.403 56.100 0.086 0.000 0.889 11 R CB 1.628 31.948 30.300 0.033 0.000 1.123 11 R HN 0.916 nan 8.270 nan 0.000 0.455 12 D N 0.898 121.370 120.400 0.120 0.000 2.440 12 D HA -0.025 4.321 4.640 -0.488 0.000 0.269 12 D C 0.303 176.630 176.300 0.045 0.000 1.249 12 D CA -0.317 53.742 54.000 0.097 0.000 1.055 12 D CB 0.511 41.404 40.800 0.155 0.000 1.104 12 D HN 0.471 nan 8.370 nan 0.000 0.561 13 E N -1.722 118.482 120.200 0.006 0.000 2.409 13 E HA -0.127 3.930 4.350 -0.488 0.000 0.198 13 E C 0.490 176.897 176.600 -0.322 0.000 1.024 13 E CA 0.687 57.002 56.400 -0.142 0.000 0.861 13 E CB -0.287 29.300 29.700 -0.189 0.000 0.788 13 E HN 0.429 nan 8.360 nan 0.000 0.521 14 Y N -0.448 119.859 120.300 0.012 0.000 2.524 14 Y HA 0.266 4.524 4.550 -0.486 0.000 0.266 14 Y C 1.490 177.389 175.900 -0.002 0.000 1.180 14 Y CA 0.136 58.239 58.100 0.004 0.000 1.244 14 Y CB 0.979 39.442 38.460 0.004 0.000 1.125 14 Y HN 0.070 nan 8.280 nan 0.000 0.524 15 G N 0.873 109.720 108.800 0.079 0.000 2.148 15 G HA2 -0.375 3.292 3.960 -0.488 0.000 0.254 15 G HA3 -0.375 3.292 3.960 -0.488 0.000 0.254 15 G C 0.408 175.331 174.900 0.038 0.000 0.981 15 G CA 0.248 45.373 45.100 0.041 0.000 0.670 15 G HN 0.391 nan 8.290 nan 0.000 0.528 16 M N 2.454 122.095 119.600 0.068 0.000 2.184 16 M HA 0.440 4.627 4.480 -0.488 0.000 0.351 16 M C -1.933 174.348 176.300 -0.031 0.000 1.395 16 M CA -1.770 53.530 55.300 -0.000 0.000 1.117 16 M CB 0.903 33.508 32.600 0.008 0.000 1.708 16 M HN 0.041 nan 8.290 nan 0.000 0.468 17 P HA 0.166 nan 4.420 nan 0.000 0.279 17 P C -1.551 175.557 177.300 -0.320 0.000 1.239 17 P CA 0.167 63.194 63.100 -0.122 0.000 0.789 17 P CB 0.584 32.210 31.700 -0.125 0.000 0.933 18 H N 2.931 121.938 119.070 -0.105 0.000 2.658 18 H HA 0.350 4.614 4.556 -0.487 0.000 0.337 18 H C -0.225 174.931 175.328 -0.287 0.000 1.009 18 H CA -0.612 55.304 56.048 -0.220 0.000 1.231 18 H CB 1.455 31.139 29.762 -0.130 0.000 1.508 18 H HN 0.252 nan 8.280 nan 0.000 0.517 19 I N 4.160 124.514 120.570 -0.359 0.000 2.359 19 I HA 0.165 4.041 4.170 -0.488 0.000 0.294 19 I C -0.405 175.418 176.117 -0.490 0.000 0.987 19 I CA -0.638 60.487 61.300 -0.291 0.000 1.225 19 I CB 0.508 38.352 38.000 -0.259 0.000 1.366 19 I HN 0.448 nan 8.210 nan 0.000 0.466 20 Y N 4.638 124.916 120.300 -0.037 0.000 2.328 20 Y HA 0.712 4.970 4.550 -0.487 0.000 0.333 20 Y C 0.348 176.228 175.900 -0.034 0.000 0.958 20 Y CA -0.574 57.506 58.100 -0.033 0.000 1.167 20 Y CB 1.807 40.252 38.460 -0.025 0.000 1.151 20 Y HN 0.705 nan 8.280 nan 0.000 0.470 21 A N 1.978 124.838 122.820 0.065 0.000 2.593 21 A HA 0.587 4.614 4.320 -0.488 0.000 0.290 21 A C -0.349 177.260 177.584 0.042 0.000 1.126 21 A CA -0.860 51.207 52.037 0.049 0.000 0.695 21 A CB 1.307 20.348 19.000 0.068 0.000 1.290 21 A HN 0.624 nan 8.150 nan 0.000 0.414 22 N N 0.140 118.853 118.700 0.021 0.000 2.250 22 N HA 0.154 4.601 4.740 -0.488 0.000 0.190 22 N C -0.799 174.750 175.510 0.065 0.000 1.116 22 N CA 0.905 53.968 53.050 0.022 0.000 0.881 22 N CB 0.563 39.032 38.487 -0.030 0.000 1.006 22 N HN 0.834 nan 8.380 nan 0.000 0.491 23 D N -2.779 117.700 120.400 0.133 0.000 2.579 23 D HA 0.273 4.620 4.640 -0.488 0.000 0.257 23 D C 0.703 177.168 176.300 0.274 0.000 1.176 23 D CA -0.543 53.578 54.000 0.201 0.000 0.914 23 D CB 0.464 41.403 40.800 0.232 0.000 1.431 23 D HN -0.279 nan 8.370 nan 0.000 0.454 24 T N -0.720 114.010 114.554 0.292 0.000 2.652 24 T HA -0.158 3.899 4.350 -0.488 0.000 0.267 24 T C 1.222 176.199 174.700 0.462 0.000 1.039 24 T CA 1.690 64.014 62.100 0.374 0.000 1.153 24 T CB -0.629 68.430 68.868 0.319 0.000 0.863 24 T HN 0.571 nan 8.240 nan 0.000 0.428 25 W N 1.463 122.907 121.300 0.241 0.000 2.338 25 W HA -0.186 4.181 4.660 -0.487 0.000 0.304 25 W C 2.171 178.776 176.519 0.143 0.000 1.212 25 W CA 1.512 58.967 57.345 0.184 0.000 1.264 25 W CB -0.461 29.041 29.460 0.071 0.000 1.142 25 W HN 0.433 nan 8.180 nan 0.000 0.512 26 H N -0.710 118.531 119.070 0.285 0.000 2.357 26 H HA -0.159 4.104 4.556 -0.489 0.000 0.301 26 H C 1.967 177.266 175.328 -0.047 0.000 1.082 26 H CA 2.089 58.149 56.048 0.021 0.000 1.342 26 H CB -0.752 29.069 29.762 0.098 0.000 1.389 26 H HN 0.159 nan 8.280 nan 0.000 0.511 27 L N -0.335 120.953 121.223 0.108 0.000 1.989 27 L HA -0.159 3.888 4.340 -0.488 0.000 0.211 27 L C 1.552 178.301 176.870 -0.201 0.000 1.071 27 L CA 1.662 56.444 54.840 -0.096 0.000 0.749 27 L CB -0.593 41.356 42.059 -0.183 0.000 0.890 27 L HN 0.148 nan 8.230 nan 0.000 0.431 28 F N -2.091 117.891 119.950 0.054 0.000 2.325 28 F HA -0.164 4.068 4.527 -0.491 0.000 0.299 28 F C 2.270 178.026 175.800 -0.074 0.000 1.090 28 F CA 1.348 59.394 58.000 0.077 0.000 1.392 28 F CB -0.774 38.303 39.000 0.128 0.000 1.053 28 F HN 0.178 nan 8.300 nan 0.000 0.521 29 Y N 0.876 121.007 120.300 -0.280 0.000 2.181 29 Y HA -0.099 4.158 4.550 -0.488 0.000 0.288 29 Y C 2.430 178.180 175.900 -0.251 0.000 1.146 29 Y CA 1.405 59.238 58.100 -0.446 0.000 1.164 29 Y CB -0.960 36.975 38.460 -0.875 0.000 0.982 29 Y HN 0.004 nan 8.280 nan 0.000 0.515 30 G N -0.647 108.206 108.800 0.089 0.000 2.418 30 G HA2 -0.340 3.326 3.960 -0.488 0.000 0.217 30 G HA3 -0.340 3.326 3.960 -0.488 0.000 0.217 30 G C 1.624 176.535 174.900 0.018 0.000 1.158 30 G CA 1.041 46.170 45.100 0.049 0.000 0.771 30 G HN 0.507 nan 8.290 nan 0.000 0.545 31 Y N 2.262 122.433 120.300 -0.215 0.000 2.145 31 Y HA -0.064 4.191 4.550 -0.492 0.000 0.286 31 Y C 2.759 178.373 175.900 -0.477 0.000 1.145 31 Y CA 1.199 59.131 58.100 -0.279 0.000 1.148 31 Y CB -0.934 37.400 38.460 -0.209 0.000 0.981 31 Y HN 0.135 nan 8.280 nan 0.000 0.507 32 G N -1.248 107.151 108.800 -0.667 0.000 2.442 32 G HA2 -0.357 3.310 3.960 -0.488 0.000 0.219 32 G HA3 -0.357 3.310 3.960 -0.488 0.000 0.219 32 G C 1.715 176.302 174.900 -0.523 0.000 1.141 32 G CA 0.952 45.437 45.100 -1.025 0.000 0.763 32 G HN 0.541 nan 8.290 nan 0.000 0.554 33 Y N 1.620 121.647 120.300 -0.454 0.000 2.145 33 Y HA -0.170 4.086 4.550 -0.489 0.000 0.286 33 Y C 2.920 178.614 175.900 -0.343 0.000 1.145 33 Y CA 2.128 60.036 58.100 -0.321 0.000 1.148 33 Y CB -0.249 38.078 38.460 -0.222 0.000 0.981 33 Y HN 0.119 nan 8.280 nan 0.000 0.507 34 V N -2.933 116.911 119.914 -0.116 0.000 2.515 34 V HA -0.160 3.667 4.120 -0.488 0.000 0.250 34 V C 1.994 177.934 176.094 -0.257 0.000 1.058 34 V CA 1.604 63.777 62.300 -0.212 0.000 1.064 34 V CB -1.373 30.399 31.823 -0.086 0.000 0.675 34 V HN 0.240 nan 8.190 nan 0.000 0.461 35 V N 1.285 121.060 119.914 -0.232 0.000 2.343 35 V HA -0.153 3.674 4.120 -0.488 0.000 0.247 35 V C 3.131 179.071 176.094 -0.258 0.000 1.051 35 V CA 2.227 64.396 62.300 -0.219 0.000 1.036 35 V CB -1.277 30.370 31.823 -0.292 0.000 0.654 35 V HN 0.657 nan 8.190 nan 0.000 0.451 36 A N -1.007 121.611 122.820 -0.338 0.000 2.019 36 A HA -0.251 3.776 4.320 -0.488 0.000 0.219 36 A C 2.177 179.596 177.584 -0.274 0.000 1.164 36 A CA 1.700 53.600 52.037 -0.229 0.000 0.644 36 A CB -0.378 18.527 19.000 -0.158 0.000 0.805 36 A HN 0.640 nan 8.150 nan 0.000 0.449 37 Q N -0.610 118.784 119.800 -0.676 0.000 2.083 37 Q HA -0.135 3.912 4.340 -0.488 0.000 0.198 37 Q C 1.262 177.075 176.000 -0.312 0.000 0.969 37 Q CA 1.414 56.730 55.803 -0.813 0.000 0.838 37 Q CB -0.103 27.986 28.738 -1.081 0.000 0.900 37 Q HN 0.584 nan 8.270 nan 0.000 0.436 38 D N -0.313 119.950 120.400 -0.230 0.000 2.162 38 D HA -0.020 4.327 4.640 -0.488 0.000 0.205 38 D C 0.909 177.187 176.300 -0.036 0.000 0.964 38 D CA 0.892 54.827 54.000 -0.108 0.000 0.847 38 D CB 0.361 41.106 40.800 -0.091 0.000 0.988 38 D HN 0.000 nan 8.370 nan 0.000 0.480 39 R N 0.409 120.891 120.500 -0.029 0.000 2.637 39 R HA 0.153 4.200 4.340 -0.488 0.000 0.446 39 R C 1.220 177.557 176.300 0.062 0.000 1.024 39 R CA -0.250 55.863 56.100 0.022 0.000 1.080 39 R CB -0.123 30.180 30.300 0.005 0.000 1.421 39 R HN 0.064 nan 8.270 nan 0.000 0.593 40 L N 0.331 121.624 121.223 0.118 0.000 2.042 40 L HA -0.079 3.968 4.340 -0.488 0.000 0.210 40 L C 1.761 178.822 176.870 0.320 0.000 1.076 40 L CA 1.809 56.787 54.840 0.230 0.000 0.749 40 L CB -0.502 41.762 42.059 0.343 0.000 0.893 40 L HN 0.189 nan 8.230 nan 0.000 0.432 41 F N -0.147 119.836 119.950 0.054 0.000 2.163 41 F HA -0.193 4.042 4.527 -0.487 0.000 0.297 41 F C 2.670 178.410 175.800 -0.099 0.000 1.094 41 F CA 1.923 59.781 58.000 -0.235 0.000 1.290 41 F CB -0.401 38.298 39.000 -0.501 0.000 1.017 41 F HN 0.292 nan 8.300 nan 0.000 0.483 42 Q N -0.378 119.413 119.800 -0.016 0.000 2.096 42 Q HA -0.226 3.821 4.340 -0.488 0.000 0.204 42 Q C 2.041 178.013 176.000 -0.047 0.000 0.982 42 Q CA 1.881 57.646 55.803 -0.064 0.000 0.850 42 Q CB -0.074 28.677 28.738 0.022 0.000 0.901 42 Q HN 0.327 nan 8.270 nan 0.000 0.422 43 M N 0.195 119.826 119.600 0.052 0.000 2.200 43 M HA -0.105 4.082 4.480 -0.488 0.000 0.265 43 M C 2.005 178.516 176.300 0.352 0.000 1.066 43 M CA 1.361 56.769 55.300 0.179 0.000 1.127 43 M CB -0.872 31.781 32.600 0.087 0.000 1.379 43 M HN 0.226 nan 8.290 nan 0.000 0.420 44 E N 0.859 121.232 120.200 0.289 0.000 2.051 44 E HA -0.156 3.901 4.350 -0.488 0.000 0.192 44 E C 1.867 178.451 176.600 -0.027 0.000 0.991 44 E CA 1.524 58.079 56.400 0.258 0.000 0.799 44 E CB -0.039 29.869 29.700 0.347 0.000 0.748 44 E HN 0.238 nan 8.360 nan 0.000 0.449 45 M N -0.006 119.427 119.600 -0.279 0.000 2.254 45 M HA 0.100 4.287 4.480 -0.488 0.000 0.265 45 M C 2.243 178.435 176.300 -0.179 0.000 1.066 45 M CA 1.370 56.464 55.300 -0.344 0.000 1.123 45 M CB -1.157 31.085 32.600 -0.597 0.000 1.388 45 M HN 0.280 nan 8.290 nan 0.000 0.425 46 A N 0.222 122.992 122.820 -0.083 0.000 1.930 46 A HA -0.167 3.860 4.320 -0.488 0.000 0.217 46 A C 2.382 179.953 177.584 -0.023 0.000 1.175 46 A CA 1.687 53.709 52.037 -0.025 0.000 0.627 46 A CB -0.664 18.359 19.000 0.039 0.000 0.815 46 A HN 0.465 nan 8.150 nan 0.000 0.443 47 R N -0.254 120.245 120.500 -0.002 0.000 2.083 47 R HA -0.150 3.897 4.340 -0.488 0.000 0.237 47 R C 2.336 178.553 176.300 -0.139 0.000 1.137 47 R CA 1.818 57.839 56.100 -0.131 0.000 0.951 47 R CB -0.269 29.807 30.300 -0.373 0.000 0.851 47 R HN 0.513 nan 8.270 nan 0.000 0.434 48 R N -0.271 120.156 120.500 -0.122 0.000 2.115 48 R HA -0.024 4.023 4.340 -0.488 0.000 0.230 48 R C 2.440 178.729 176.300 -0.018 0.000 1.111 48 R CA 1.592 57.631 56.100 -0.102 0.000 0.976 48 R CB -0.103 30.103 30.300 -0.157 0.000 0.870 48 R HN 0.208 nan 8.270 nan 0.000 0.445 49 S N 0.143 115.839 115.700 -0.008 0.000 2.368 49 S HA -0.123 4.054 4.470 -0.488 0.000 0.224 49 S C 2.087 176.732 174.600 0.075 0.000 1.029 49 S CA 1.879 60.169 58.200 0.150 0.000 0.988 49 S CB -0.267 62.974 63.200 0.068 0.000 0.838 49 S HN 0.568 nan 8.310 nan 0.000 0.462 50 T N -0.110 114.405 114.554 -0.065 0.000 3.035 50 T HA 0.061 4.118 4.350 -0.488 0.000 0.268 50 T C 1.355 175.900 174.700 -0.259 0.000 1.109 50 T CA 0.694 62.680 62.100 -0.189 0.000 1.119 50 T CB -0.160 68.579 68.868 -0.216 0.000 0.900 50 T HN 0.372 nan 8.240 nan 0.000 0.503 51 Q N 0.341 120.061 119.800 -0.133 0.000 2.217 51 Q HA 0.375 4.422 4.340 -0.488 0.000 0.217 51 Q C 0.985 176.993 176.000 0.014 0.000 0.844 51 Q CA 0.012 55.792 55.803 -0.039 0.000 0.957 51 Q CB 0.924 29.673 28.738 0.019 0.000 1.127 51 Q HN 0.662 nan 8.270 nan 0.000 0.503 52 G N 2.303 111.092 108.800 -0.018 0.000 2.324 52 G HA2 -0.251 3.415 3.960 -0.488 0.000 0.292 52 G HA3 -0.251 3.415 3.960 -0.488 0.000 0.292 52 G C 0.339 175.259 174.900 0.033 0.000 1.079 52 G CA 0.712 45.808 45.100 -0.008 0.000 1.026 52 G HN 0.364 nan 8.290 nan 0.000 0.506 53 T N -3.672 110.897 114.554 0.026 0.000 3.339 53 T HA 0.471 4.528 4.350 -0.488 0.000 0.292 53 T C 1.707 176.368 174.700 -0.064 0.000 1.012 53 T CA 0.629 62.716 62.100 -0.021 0.000 0.937 53 T CB 0.886 69.720 68.868 -0.056 0.000 1.164 53 T HN 0.377 nan 8.240 nan 0.000 0.509 54 V N 1.382 121.287 119.914 -0.016 0.000 2.379 54 V HA 0.014 3.841 4.120 -0.488 0.000 0.245 54 V C 3.125 179.128 176.094 -0.152 0.000 1.044 54 V CA 1.891 64.093 62.300 -0.164 0.000 1.036 54 V CB -1.143 30.533 31.823 -0.245 0.000 0.664 54 V HN 0.702 nan 8.190 nan 0.000 0.453 55 A N -0.278 122.564 122.820 0.036 0.000 2.024 55 A HA -0.285 3.742 4.320 -0.488 0.000 0.220 55 A C 2.248 179.831 177.584 -0.001 0.000 1.164 55 A CA 1.930 54.018 52.037 0.085 0.000 0.643 55 A CB -0.548 18.535 19.000 0.139 0.000 0.806 55 A HN 0.652 nan 8.150 nan 0.000 0.451 56 E N -0.032 120.133 120.200 -0.058 0.000 2.160 56 E HA -0.165 3.892 4.350 -0.488 0.000 0.195 56 E C 1.667 178.184 176.600 -0.138 0.000 0.991 56 E CA 1.945 58.293 56.400 -0.087 0.000 0.810 56 E CB -0.067 29.567 29.700 -0.111 0.000 0.742 56 E HN 0.616 nan 8.360 nan 0.000 0.466 57 V N -2.711 117.062 119.914 -0.235 0.000 3.570 57 V HA 0.149 3.976 4.120 -0.488 0.000 0.257 57 V C 1.750 177.780 176.094 -0.107 0.000 1.272 57 V CA 0.066 62.191 62.300 -0.291 0.000 1.079 57 V CB 0.149 31.473 31.823 -0.833 0.000 0.829 57 V HN 0.133 nan 8.190 nan 0.000 0.454 58 L N 1.199 122.359 121.223 -0.104 0.000 2.638 58 L HA 0.703 4.750 4.340 -0.488 0.000 0.232 58 L C 1.249 178.231 176.870 0.185 0.000 1.099 58 L CA 0.690 55.540 54.840 0.016 0.000 0.883 58 L CB 0.014 41.904 42.059 -0.283 0.000 1.136 58 L HN 0.652 nan 8.230 nan 0.000 0.492 59 G N 1.709 110.602 108.800 0.155 0.000 2.610 59 G HA2 -0.253 3.414 3.960 -0.488 0.000 0.304 59 G HA3 -0.253 3.414 3.960 -0.488 0.000 0.304 59 G C 0.520 175.539 174.900 0.198 0.000 1.309 59 G CA 0.009 45.207 45.100 0.162 0.000 0.906 59 G HN 0.266 nan 8.290 nan 0.000 0.521 60 K N -0.673 119.799 120.400 0.120 0.000 2.218 60 K HA -0.126 3.901 4.320 -0.488 0.000 0.205 60 K C 1.329 177.952 176.600 0.038 0.000 1.046 60 K CA 2.297 58.629 56.287 0.076 0.000 0.933 60 K CB -0.160 32.365 32.500 0.042 0.000 0.728 60 K HN 0.322 nan 8.250 nan 0.000 0.454 61 D N 0.194 120.588 120.400 -0.010 0.000 2.350 61 D HA -0.080 4.267 4.640 -0.488 0.000 0.216 61 D C 0.574 176.610 176.300 -0.442 0.000 0.968 61 D CA 0.861 54.711 54.000 -0.251 0.000 0.894 61 D CB -0.059 40.504 40.800 -0.396 0.000 0.909 61 D HN 0.344 nan 8.370 nan 0.000 0.520 62 F N -0.768 119.207 119.950 0.042 0.000 2.654 62 F HA 0.132 4.364 4.527 -0.492 0.000 0.303 62 F C 1.854 177.739 175.800 0.141 0.000 1.099 62 F CA -0.207 57.844 58.000 0.085 0.000 1.270 62 F CB 0.250 39.263 39.000 0.023 0.000 1.024 62 F HN -0.222 nan 8.300 nan 0.000 0.548 63 V N 0.307 120.331 119.914 0.184 0.000 2.307 63 V HA -0.289 3.538 4.120 -0.488 0.000 0.245 63 V C 2.590 178.751 176.094 0.110 0.000 1.045 63 V CA 2.019 64.397 62.300 0.131 0.000 1.024 63 V CB -0.325 31.542 31.823 0.073 0.000 0.651 63 V HN 0.206 nan 8.190 nan 0.000 0.449 64 K N 0.194 120.648 120.400 0.091 0.000 2.057 64 K HA -0.203 3.824 4.320 -0.488 0.000 0.207 64 K C 1.957 178.607 176.600 0.083 0.000 1.049 64 K CA 1.791 58.116 56.287 0.065 0.000 0.931 64 K CB -0.608 31.918 32.500 0.043 0.000 0.714 64 K HN 0.366 nan 8.250 nan 0.000 0.440 65 F N 1.619 121.587 119.950 0.029 0.000 2.095 65 F HA -0.247 3.983 4.527 -0.496 0.000 0.298 65 F C 1.532 177.363 175.800 0.052 0.000 1.104 65 F CA 2.109 60.140 58.000 0.052 0.000 1.232 65 F CB -0.375 38.698 39.000 0.122 0.000 0.987 65 F HN 0.128 nan 8.300 nan 0.000 0.475 66 D N 0.497 120.935 120.400 0.064 0.000 2.117 66 D HA -0.165 4.182 4.640 -0.488 0.000 0.197 66 D C 2.173 178.408 176.300 -0.108 0.000 0.987 66 D CA 1.523 55.501 54.000 -0.037 0.000 0.829 66 D CB -0.312 40.550 40.800 0.102 0.000 0.961 66 D HN 0.384 nan 8.370 nan 0.000 0.460 67 K N 0.456 120.824 120.400 -0.054 0.000 2.057 67 K HA -0.116 3.910 4.320 -0.488 0.000 0.207 67 K C 1.654 178.205 176.600 -0.081 0.000 1.049 67 K CA 1.089 57.347 56.287 -0.048 0.000 0.931 67 K CB 0.026 32.516 32.500 -0.017 0.000 0.714 67 K HN 0.037 nan 8.250 nan 0.000 0.440 68 D N 0.849 121.171 120.400 -0.131 0.000 2.117 68 D HA -0.125 4.222 4.640 -0.488 0.000 0.197 68 D C 1.866 178.058 176.300 -0.179 0.000 0.987 68 D CA 0.876 54.792 54.000 -0.140 0.000 0.829 68 D CB -0.059 40.653 40.800 -0.148 0.000 0.961 68 D HN 0.055 nan 8.370 nan 0.000 0.460 69 I N 0.878 121.252 120.570 -0.325 0.000 2.179 69 I HA -0.191 3.686 4.170 -0.488 0.000 0.242 69 I C 2.303 178.413 176.117 -0.012 0.000 1.088 69 I CA 1.122 62.260 61.300 -0.270 0.000 1.357 69 I CB -0.738 37.015 38.000 -0.412 0.000 1.051 69 I HN 0.041 nan 8.210 nan 0.000 0.409 70 R N 0.110 120.616 120.500 0.009 0.000 2.092 70 R HA -0.112 3.935 4.340 -0.488 0.000 0.231 70 R C 2.312 178.651 176.300 0.065 0.000 1.119 70 R CA 0.755 56.915 56.100 0.100 0.000 0.970 70 R CB -0.354 29.950 30.300 0.007 0.000 0.864 70 R HN 0.292 nan 8.270 nan 0.000 0.440 71 R N 0.745 121.266 120.500 0.034 0.000 2.237 71 R HA -0.077 3.970 4.340 -0.488 0.000 0.219 71 R C 1.025 177.380 176.300 0.092 0.000 1.080 71 R CA 0.933 57.064 56.100 0.052 0.000 0.995 71 R CB -0.024 30.289 30.300 0.022 0.000 0.875 71 R HN 0.062 nan 8.270 nan 0.000 0.462 72 N N -0.347 118.419 118.700 0.111 0.000 2.268 72 N HA -0.009 4.438 4.740 -0.488 0.000 0.204 72 N C -1.260 174.395 175.510 0.241 0.000 1.124 72 N CA -0.105 53.016 53.050 0.118 0.000 0.838 72 N CB 0.358 38.864 38.487 0.031 0.000 0.994 72 N HN 0.184 nan 8.380 nan 0.000 0.489 73 Y N -3.435 116.903 120.300 0.063 0.000 2.725 73 Y HA 0.515 4.776 4.550 -0.483 0.000 0.333 73 Y C -1.962 174.068 175.900 0.216 0.000 1.242 73 Y CA -1.991 56.177 58.100 0.114 0.000 1.059 73 Y CB 0.413 38.903 38.460 0.049 0.000 1.306 73 Y HN -0.068 nan 8.280 nan 0.000 0.454 74 W N 5.498 126.658 121.300 -0.232 0.000 2.516 74 W HA 0.329 4.694 4.660 -0.492 0.000 0.293 74 W C -2.378 173.988 176.519 -0.255 0.000 1.006 74 W CA -2.132 55.042 57.345 -0.286 0.000 1.483 74 W CB 2.048 31.449 29.460 -0.099 0.000 1.316 74 W HN 0.553 nan 8.180 nan 0.000 0.411 75 P HA -0.220 nan 4.420 nan 0.000 0.216 75 P C 1.041 178.297 177.300 -0.072 0.000 1.153 75 P CA 1.744 64.712 63.100 -0.220 0.000 0.858 75 P CB 0.410 31.925 31.700 -0.308 0.000 0.789 76 D N -0.105 120.139 120.400 -0.260 0.000 2.182 76 D HA -0.113 4.234 4.640 -0.488 0.000 0.201 76 D C 2.050 178.426 176.300 0.126 0.000 0.986 76 D CA 1.520 55.483 54.000 -0.062 0.000 0.847 76 D CB -0.755 40.014 40.800 -0.052 0.000 0.942 76 D HN 0.163 nan 8.370 nan 0.000 0.467 77 A N 0.724 123.700 122.820 0.260 0.000 1.929 77 A HA -0.104 3.923 4.320 -0.488 0.000 0.216 77 A C 2.108 179.812 177.584 0.200 0.000 1.176 77 A CA 0.628 52.814 52.037 0.248 0.000 0.628 77 A CB -0.311 18.866 19.000 0.295 0.000 0.816 77 A HN 0.095 nan 8.150 nan 0.000 0.444 78 I N -0.034 120.683 120.570 0.245 0.000 2.252 78 I HA -0.180 3.697 4.170 -0.488 0.000 0.245 78 I C 2.492 178.762 176.117 0.254 0.000 1.102 78 I CA 1.288 62.745 61.300 0.262 0.000 1.385 78 I CB -1.328 36.884 38.000 0.353 0.000 1.064 78 I HN 0.362 nan 8.210 nan 0.000 0.414 79 R N 0.842 121.489 120.500 0.245 0.000 2.096 79 R HA -0.091 3.956 4.340 -0.488 0.000 0.235 79 R C 2.325 178.688 176.300 0.105 0.000 1.127 79 R CA 1.470 57.664 56.100 0.157 0.000 0.968 79 R CB -0.374 29.933 30.300 0.012 0.000 0.861 79 R HN 0.347 nan 8.270 nan 0.000 0.440 80 A N 1.203 124.082 122.820 0.098 0.000 1.969 80 A HA -0.186 3.840 4.320 -0.488 0.000 0.218 80 A C 2.036 179.665 177.584 0.075 0.000 1.169 80 A CA 1.047 53.130 52.037 0.077 0.000 0.635 80 A CB -0.262 18.785 19.000 0.078 0.000 0.810 80 A HN 0.321 nan 8.150 nan 0.000 0.445 81 Q N -0.443 119.411 119.800 0.091 0.000 2.050 81 Q HA -0.110 3.937 4.340 -0.488 0.000 0.202 81 Q C 1.970 178.009 176.000 0.065 0.000 0.980 81 Q CA 1.632 57.479 55.803 0.074 0.000 0.840 81 Q CB -0.331 28.456 28.738 0.081 0.000 0.898 81 Q HN 0.743 nan 8.270 nan 0.000 0.424 82 I N 0.522 121.142 120.570 0.083 0.000 2.315 82 I HA -0.227 3.649 4.170 -0.488 0.000 0.248 82 I C 2.316 178.469 176.117 0.060 0.000 1.117 82 I CA 0.816 62.160 61.300 0.074 0.000 1.404 82 I CB -0.323 37.744 38.000 0.111 0.000 1.071 82 I HN 0.145 nan 8.210 nan 0.000 0.419 83 A N 0.625 123.481 122.820 0.060 0.000 2.015 83 A HA -0.008 4.019 4.320 -0.488 0.000 0.219 83 A C 2.390 179.997 177.584 0.038 0.000 1.163 83 A CA 1.531 53.595 52.037 0.046 0.000 0.646 83 A CB -0.526 18.498 19.000 0.040 0.000 0.806 83 A HN 0.419 nan 8.150 nan 0.000 0.448 84 A N -0.718 122.125 122.820 0.038 0.000 2.208 84 A HA 0.400 4.427 4.320 -0.488 0.000 0.209 84 A C 0.895 178.495 177.584 0.027 0.000 1.161 84 A CA -0.218 51.838 52.037 0.031 0.000 0.782 84 A CB -0.342 18.677 19.000 0.032 0.000 0.816 84 A HN 0.430 nan 8.150 nan 0.000 0.477 85 L N 1.743 122.982 121.223 0.027 0.000 2.485 85 L HA 0.102 4.149 4.340 -0.488 0.000 0.275 85 L C 1.209 178.093 176.870 0.023 0.000 1.207 85 L CA -0.310 54.543 54.840 0.021 0.000 0.855 85 L CB 0.666 42.736 42.059 0.018 0.000 1.114 85 L HN 0.474 nan 8.230 nan 0.000 0.485 86 S N 2.473 118.185 115.700 0.020 0.000 2.589 86 S HA 0.146 4.323 4.470 -0.488 0.000 0.265 86 S C -1.763 172.855 174.600 0.030 0.000 1.342 86 S CA -1.067 57.147 58.200 0.024 0.000 1.005 86 S CB 0.709 63.922 63.200 0.023 0.000 0.909 86 S HN 0.442 nan 8.310 nan 0.000 0.555 87 P HA -0.119 nan 4.420 nan 0.000 0.216 87 P C 1.481 178.816 177.300 0.059 0.000 1.153 87 P CA 1.186 64.311 63.100 0.043 0.000 0.858 87 P CB 0.043 31.765 31.700 0.037 0.000 0.789 88 E N -0.534 119.698 120.200 0.055 0.000 2.072 88 E HA -0.153 3.904 4.350 -0.488 0.000 0.191 88 E C 1.624 178.252 176.600 0.047 0.000 0.985 88 E CA 1.128 57.569 56.400 0.067 0.000 0.801 88 E CB -0.715 29.021 29.700 0.061 0.000 0.750 88 E HN 0.288 nan 8.360 nan 0.000 0.452 89 D N 0.257 120.670 120.400 0.020 0.000 2.123 89 D HA -0.125 4.222 4.640 -0.488 0.000 0.200 89 D C 1.894 178.182 176.300 -0.019 0.000 0.976 89 D CA 0.702 54.692 54.000 -0.017 0.000 0.831 89 D CB -0.217 40.571 40.800 -0.020 0.000 0.974 89 D HN 0.078 nan 8.370 nan 0.000 0.469 90 M N 0.714 120.326 119.600 0.021 0.000 2.213 90 M HA -0.090 4.096 4.480 -0.488 0.000 0.263 90 M C 1.847 178.198 176.300 0.085 0.000 1.062 90 M CA 1.200 56.527 55.300 0.044 0.000 1.105 90 M CB -0.375 32.262 32.600 0.062 0.000 1.385 90 M HN -0.231 nan 8.290 nan 0.000 0.417 91 S N 0.320 116.091 115.700 0.119 0.000 2.419 91 S HA -0.083 4.094 4.470 -0.488 0.000 0.233 91 S C 1.842 176.539 174.600 0.161 0.000 1.016 91 S CA 1.456 59.796 58.200 0.234 0.000 0.974 91 S CB -0.620 62.742 63.200 0.271 0.000 0.786 91 S HN 0.589 nan 8.310 nan 0.000 0.492 92 I N 1.240 121.777 120.570 -0.054 0.000 2.163 92 I HA -0.187 3.690 4.170 -0.488 0.000 0.240 92 I C 2.075 178.060 176.117 -0.220 0.000 1.081 92 I CA 1.213 62.265 61.300 -0.414 0.000 1.353 92 I CB -0.428 37.143 38.000 -0.715 0.000 1.054 92 I HN 0.238 nan 8.210 nan 0.000 0.407 93 L N -0.065 121.082 121.223 -0.128 0.000 2.056 93 L HA -0.224 3.823 4.340 -0.488 0.000 0.207 93 L C 2.665 179.591 176.870 0.094 0.000 1.078 93 L CA 1.265 56.074 54.840 -0.052 0.000 0.749 93 L CB -0.611 41.424 42.059 -0.040 0.000 0.901 93 L HN 0.269 nan 8.230 nan 0.000 0.433 94 Q N 0.459 120.356 119.800 0.161 0.000 2.079 94 Q HA -0.096 3.951 4.340 -0.488 0.000 0.200 94 Q C 2.131 178.302 176.000 0.285 0.000 0.974 94 Q CA 1.851 57.816 55.803 0.269 0.000 0.840 94 Q CB -0.504 28.438 28.738 0.341 0.000 0.898 94 Q HN 0.374 nan 8.270 nan 0.000 0.430 95 G N -0.585 108.315 108.800 0.167 0.000 2.446 95 G HA2 -0.329 3.338 3.960 -0.488 0.000 0.217 95 G HA3 -0.329 3.338 3.960 -0.488 0.000 0.217 95 G C 1.277 176.107 174.900 -0.118 0.000 1.168 95 G CA 0.971 45.847 45.100 -0.372 0.000 0.771 95 G HN 0.477 nan 8.290 nan 0.000 0.551 96 Y N 2.022 122.285 120.300 -0.062 0.000 2.097 96 Y HA -0.096 4.161 4.550 -0.488 0.000 0.282 96 Y C 3.017 178.829 175.900 -0.147 0.000 1.152 96 Y CA 1.683 59.724 58.100 -0.099 0.000 1.136 96 Y CB -0.589 37.814 38.460 -0.096 0.000 0.975 96 Y HN 0.257 nan 8.280 nan 0.000 0.498 97 A N 0.034 123.002 122.820 0.247 0.000 1.883 97 A HA -0.229 3.798 4.320 -0.488 0.000 0.217 97 A C 1.967 179.596 177.584 0.075 0.000 1.186 97 A CA 2.126 54.290 52.037 0.212 0.000 0.624 97 A CB -0.957 18.214 19.000 0.285 0.000 0.822 97 A HN 0.551 nan 8.150 nan 0.000 0.444 98 D N -0.435 120.005 120.400 0.066 0.000 2.144 98 D HA -0.077 4.269 4.640 -0.488 0.000 0.199 98 D C 2.049 178.133 176.300 -0.360 0.000 0.984 98 D CA 1.432 55.462 54.000 0.050 0.000 0.834 98 D CB -0.658 40.352 40.800 0.349 0.000 0.955 98 D HN 0.450 nan 8.370 nan 0.000 0.465 99 G N 0.563 108.936 108.800 -0.711 0.000 2.404 99 G HA2 -0.205 3.462 3.960 -0.488 0.000 0.215 99 G HA3 -0.205 3.462 3.960 -0.488 0.000 0.215 99 G C 1.600 176.216 174.900 -0.473 0.000 1.174 99 G CA 0.463 44.891 45.100 -1.121 0.000 0.780 99 G HN 0.115 nan 8.290 nan 0.000 0.537 100 M N 1.085 120.455 119.600 -0.383 0.000 2.080 100 M HA -0.091 4.095 4.480 -0.488 0.000 0.260 100 M C 2.334 178.556 176.300 -0.131 0.000 1.068 100 M CA 1.160 56.269 55.300 -0.320 0.000 1.109 100 M CB -1.127 31.163 32.600 -0.516 0.000 1.342 100 M HN 0.148 nan 8.290 nan 0.000 0.405 101 N N 0.829 119.490 118.700 -0.065 0.000 2.149 101 N HA -0.083 4.364 4.740 -0.488 0.000 0.188 101 N C 1.753 177.286 175.510 0.038 0.000 1.019 101 N CA 1.698 54.773 53.050 0.040 0.000 0.857 101 N CB -0.475 38.072 38.487 0.099 0.000 0.997 101 N HN 0.388 nan 8.380 nan 0.000 0.426 102 A N 0.507 123.345 122.820 0.030 0.000 1.902 102 A HA -0.158 3.869 4.320 -0.488 0.000 0.217 102 A C 2.089 179.769 177.584 0.159 0.000 1.181 102 A CA 1.050 53.178 52.037 0.152 0.000 0.623 102 A CB -0.971 18.175 19.000 0.243 0.000 0.818 102 A HN 0.571 nan 8.150 nan 0.000 0.443 103 W N 0.366 121.618 121.300 -0.080 0.000 2.418 103 W HA -0.091 4.276 4.660 -0.488 0.000 0.292 103 W C 1.713 178.147 176.519 -0.140 0.000 1.213 103 W CA 1.365 58.569 57.345 -0.235 0.000 1.283 103 W CB -0.160 28.957 29.460 -0.572 0.000 1.119 103 W HN 0.323 nan 8.180 nan 0.000 0.542 104 I N 0.987 121.502 120.570 -0.092 0.000 2.208 104 I HA -0.337 3.540 4.170 -0.488 0.000 0.245 104 I C 2.042 178.050 176.117 -0.183 0.000 1.097 104 I CA 1.698 62.924 61.300 -0.123 0.000 1.363 104 I CB -0.600 37.406 38.000 0.010 0.000 1.051 104 I HN -0.190 nan 8.210 nan 0.000 0.413 105 D N 0.923 121.249 120.400 -0.124 0.000 2.117 105 D HA -0.154 4.193 4.640 -0.488 0.000 0.197 105 D C 2.187 178.369 176.300 -0.197 0.000 0.987 105 D CA 1.173 55.108 54.000 -0.109 0.000 0.829 105 D CB -0.138 40.643 40.800 -0.031 0.000 0.961 105 D HN 0.300 nan 8.370 nan 0.000 0.460 106 K N 0.326 120.534 120.400 -0.319 0.000 2.057 106 K HA -0.075 3.952 4.320 -0.488 0.000 0.207 106 K C 2.186 178.490 176.600 -0.493 0.000 1.049 106 K CA 0.568 56.593 56.287 -0.437 0.000 0.931 106 K CB -0.115 31.978 32.500 -0.677 0.000 0.714 106 K HN -0.019 nan 8.250 nan 0.000 0.440 107 V N 2.336 121.886 119.914 -0.607 0.000 2.287 107 V HA -0.255 3.572 4.120 -0.488 0.000 0.248 107 V C 1.608 177.550 176.094 -0.252 0.000 1.053 107 V CA 1.754 63.800 62.300 -0.423 0.000 1.027 107 V CB -0.450 31.159 31.823 -0.357 0.000 0.646 107 V HN 0.361 nan 8.190 nan 0.000 0.447 108 N N -0.505 118.065 118.700 -0.217 0.000 2.515 108 N HA -0.054 4.393 4.740 -0.488 0.000 0.185 108 N C 1.658 177.098 175.510 -0.117 0.000 1.109 108 N CA 1.116 54.076 53.050 -0.150 0.000 0.903 108 N CB 0.144 38.556 38.487 -0.124 0.000 0.969 108 N HN 0.473 nan 8.380 nan 0.000 0.450 109 T N -0.268 114.207 114.554 -0.132 0.000 3.044 109 T HA 0.114 4.171 4.350 -0.488 0.000 0.255 109 T C 0.362 175.006 174.700 -0.093 0.000 1.073 109 T CA 0.485 62.526 62.100 -0.099 0.000 1.125 109 T CB 0.164 68.973 68.868 -0.098 0.000 0.908 109 T HN 0.177 nan 8.240 nan 0.000 0.480 110 N N 1.108 119.736 118.700 -0.120 0.000 2.733 110 N HA 0.216 4.663 4.740 -0.488 0.000 0.271 110 N C -2.299 173.157 175.510 -0.090 0.000 1.720 110 N CA -1.090 51.904 53.050 -0.092 0.000 0.803 110 N CB 1.902 40.335 38.487 -0.090 0.000 1.208 110 N HN 0.116 nan 8.380 nan 0.000 0.498 111 P HA -0.162 nan 4.420 nan 0.000 0.221 111 P C 1.108 178.387 177.300 -0.035 0.000 1.150 111 P CA 1.094 64.154 63.100 -0.067 0.000 0.800 111 P CB 0.372 32.033 31.700 -0.066 0.000 0.787 112 E N 0.982 121.165 120.200 -0.029 0.000 2.209 112 E HA -0.164 3.893 4.350 -0.488 0.000 0.196 112 E C 1.271 177.868 176.600 -0.005 0.000 0.993 112 E CA 2.314 58.706 56.400 -0.014 0.000 0.819 112 E CB -1.526 28.166 29.700 -0.013 0.000 0.745 112 E HN 0.375 nan 8.360 nan 0.000 0.477 113 T N -2.596 111.955 114.554 -0.005 0.000 2.955 113 T HA 0.289 4.346 4.350 -0.488 0.000 0.251 113 T C 1.942 176.660 174.700 0.029 0.000 1.002 113 T CA -0.189 61.919 62.100 0.013 0.000 0.970 113 T CB -0.267 68.612 68.868 0.017 0.000 1.091 113 T HN 0.115 nan 8.240 nan 0.000 0.495 114 L N 0.261 121.488 121.223 0.006 0.000 2.590 114 L HA 0.495 4.542 4.340 -0.488 0.000 0.227 114 L C 0.360 177.260 176.870 0.049 0.000 1.099 114 L CA -0.290 54.570 54.840 0.033 0.000 0.872 114 L CB 0.222 42.227 42.059 -0.089 0.000 1.088 114 L HN 0.215 nan 8.230 nan 0.000 0.479 115 L N 2.637 123.871 121.223 0.020 0.000 2.361 115 L HA 0.338 4.385 4.340 -0.488 0.000 0.278 115 L C -2.089 174.867 176.870 0.143 0.000 1.113 115 L CA -1.480 53.391 54.840 0.051 0.000 0.849 115 L CB 0.143 42.201 42.059 -0.001 0.000 1.155 115 L HN -0.211 nan 8.230 nan 0.000 0.452 116 P HA -0.064 nan 4.420 nan 0.000 0.263 116 P C 0.249 177.608 177.300 0.099 0.000 1.175 116 P CA 0.198 63.417 63.100 0.197 0.000 0.761 116 P CB 0.455 32.316 31.700 0.268 0.000 0.794 117 K N 2.930 123.324 120.400 -0.009 0.000 2.113 117 K HA -0.298 3.729 4.320 -0.488 0.000 0.208 117 K C 1.482 177.988 176.600 -0.157 0.000 1.047 117 K CA 1.801 58.052 56.287 -0.060 0.000 0.928 117 K CB -0.052 32.409 32.500 -0.064 0.000 0.716 117 K HN 0.349 nan 8.250 nan 0.000 0.446 118 Q N -0.254 119.327 119.800 -0.366 0.000 2.181 118 Q HA -0.136 3.911 4.340 -0.488 0.000 0.205 118 Q C 1.774 177.426 176.000 -0.580 0.000 0.980 118 Q CA 1.821 57.220 55.803 -0.673 0.000 0.862 118 Q CB -0.284 27.477 28.738 -1.629 0.000 0.905 118 Q HN 0.305 nan 8.270 nan 0.000 0.429 119 F N 0.824 120.563 119.950 -0.352 0.000 2.161 119 F HA -0.196 4.038 4.527 -0.488 0.000 0.300 119 F C 1.876 177.592 175.800 -0.140 0.000 1.089 119 F CA 1.049 58.885 58.000 -0.273 0.000 1.282 119 F CB -0.408 38.440 39.000 -0.253 0.000 1.010 119 F HN 0.158 nan 8.300 nan 0.000 0.485 120 N N -0.356 118.382 118.700 0.062 0.000 2.142 120 N HA -0.122 4.325 4.740 -0.488 0.000 0.186 120 N C 1.871 177.376 175.510 -0.008 0.000 1.023 120 N CA 1.911 54.978 53.050 0.030 0.000 0.852 120 N CB -1.019 37.471 38.487 0.005 0.000 0.998 120 N HN 0.210 nan 8.380 nan 0.000 0.424 121 T N 0.389 114.891 114.554 -0.085 0.000 2.788 121 T HA -0.055 4.002 4.350 -0.488 0.000 0.268 121 T C 1.376 175.914 174.700 -0.270 0.000 1.044 121 T CA 0.999 62.968 62.100 -0.219 0.000 1.139 121 T CB -0.274 68.383 68.868 -0.351 0.000 0.867 121 T HN 0.187 nan 8.240 nan 0.000 0.454 122 F N 0.568 120.526 119.950 0.014 0.000 2.765 122 F HA 0.384 4.619 4.527 -0.486 0.000 0.302 122 F C 1.762 177.752 175.800 0.316 0.000 1.111 122 F CA -0.134 57.984 58.000 0.196 0.000 1.359 122 F CB -0.081 39.135 39.000 0.360 0.000 1.097 122 F HN 0.259 nan 8.300 nan 0.000 0.577 123 G N 1.320 110.319 108.800 0.332 0.000 2.256 123 G HA2 -0.282 3.385 3.960 -0.488 0.000 0.272 123 G HA3 -0.282 3.385 3.960 -0.488 0.000 0.272 123 G C -0.254 174.916 174.900 0.450 0.000 1.076 123 G CA 0.384 45.665 45.100 0.302 0.000 0.882 123 G HN 0.450 nan 8.290 nan 0.000 0.497 124 F N -2.122 117.982 119.950 0.257 0.000 2.741 124 F HA 0.858 5.091 4.527 -0.490 0.000 0.313 124 F C -0.292 175.666 175.800 0.264 0.000 1.153 124 F CA -0.995 57.142 58.000 0.229 0.000 0.931 124 F CB 0.810 39.944 39.000 0.224 0.000 1.335 124 F HN 0.578 nan 8.300 nan 0.000 0.460 125 T N -0.470 114.175 114.554 0.151 0.000 2.908 125 T HA 0.759 4.816 4.350 -0.488 0.000 0.290 125 T C -3.108 171.509 174.700 -0.138 0.000 1.034 125 T CA -2.144 59.842 62.100 -0.190 0.000 1.010 125 T CB 1.949 70.742 68.868 -0.126 0.000 1.068 125 T HN 0.654 nan 8.240 nan 0.000 0.481 126 P HA 0.355 nan 4.420 nan 0.000 0.276 126 P C -0.818 176.468 177.300 -0.024 0.000 1.230 126 P CA -0.525 62.451 63.100 -0.207 0.000 0.776 126 P CB 0.827 32.294 31.700 -0.389 0.000 0.888 127 K N 2.170 122.622 120.400 0.086 0.000 2.211 127 K HA 0.451 4.478 4.320 -0.488 0.000 0.237 127 K C 0.613 177.300 176.600 0.145 0.000 1.002 127 K CA -0.932 55.399 56.287 0.074 0.000 0.885 127 K CB 1.589 34.115 32.500 0.043 0.000 1.136 127 K HN 0.319 nan 8.250 nan 0.000 0.448 128 R N 0.307 120.892 120.500 0.141 0.000 2.784 128 R HA 0.040 4.087 4.340 -0.488 0.000 0.266 128 R C -0.656 175.784 176.300 0.234 0.000 1.044 128 R CA 0.244 56.485 56.100 0.236 0.000 1.151 128 R CB 0.279 30.672 30.300 0.154 0.000 1.037 128 R HN 0.423 nan 8.270 nan 0.000 0.478 129 W N 0.510 121.851 121.300 0.068 0.000 2.570 129 W HA 0.301 4.664 4.660 -0.494 0.000 0.337 129 W C 0.070 176.648 176.519 0.098 0.000 1.067 129 W CA -0.434 56.963 57.345 0.086 0.000 1.229 129 W CB 1.097 30.611 29.460 0.091 0.000 1.355 129 W HN 0.325 nan 8.180 nan 0.000 0.555 130 E N 1.943 122.307 120.200 0.275 0.000 2.299 130 E HA 0.312 4.368 4.350 -0.488 0.000 0.260 130 E C -1.848 174.905 176.600 0.256 0.000 0.944 130 E CA -2.010 54.530 56.400 0.234 0.000 0.815 130 E CB 0.715 30.519 29.700 0.173 0.000 1.252 130 E HN -0.039 nan 8.360 nan 0.000 0.418 131 P HA -0.171 nan 4.420 nan 0.000 0.216 131 P C 1.342 178.742 177.300 0.166 0.000 1.154 131 P CA 1.232 64.434 63.100 0.169 0.000 0.865 131 P CB -0.027 31.759 31.700 0.143 0.000 0.789 132 F N 0.924 120.904 119.950 0.052 0.000 2.126 132 F HA -0.216 4.021 4.527 -0.483 0.000 0.299 132 F C 1.685 177.501 175.800 0.027 0.000 1.096 132 F CA 1.726 59.747 58.000 0.034 0.000 1.255 132 F CB -0.659 38.354 39.000 0.021 0.000 0.997 132 F HN -0.157 nan 8.300 nan 0.000 0.479 133 D N 0.246 120.699 120.400 0.089 0.000 2.097 133 D HA -0.167 4.180 4.640 -0.488 0.000 0.195 133 D C 2.563 178.885 176.300 0.037 0.000 0.989 133 D CA 1.849 55.805 54.000 -0.072 0.000 0.827 133 D CB -0.727 39.986 40.800 -0.144 0.000 0.966 133 D HN 0.276 nan 8.370 nan 0.000 0.456 134 V N 1.759 121.782 119.914 0.181 0.000 2.287 134 V HA -0.257 3.570 4.120 -0.488 0.000 0.248 134 V C 2.615 178.644 176.094 -0.109 0.000 1.053 134 V CA 1.931 64.253 62.300 0.038 0.000 1.027 134 V CB -0.924 30.818 31.823 -0.136 0.000 0.646 134 V HN 0.184 nan 8.190 nan 0.000 0.447 135 A N -0.577 122.164 122.820 -0.131 0.000 1.902 135 A HA -0.197 3.830 4.320 -0.488 0.000 0.217 135 A C 2.194 179.692 177.584 -0.145 0.000 1.181 135 A CA 1.941 53.896 52.037 -0.136 0.000 0.623 135 A CB -0.466 18.462 19.000 -0.121 0.000 0.818 135 A HN 0.409 nan 8.150 nan 0.000 0.443 136 M N -0.278 119.127 119.600 -0.326 0.000 2.374 136 M HA -0.046 4.141 4.480 -0.488 0.000 0.264 136 M C 1.893 178.071 176.300 -0.203 0.000 1.067 136 M CA 0.803 55.878 55.300 -0.376 0.000 1.103 136 M CB -1.065 31.148 32.600 -0.644 0.000 1.402 136 M HN 0.311 nan 8.290 nan 0.000 0.444 137 I N -0.505 120.016 120.570 -0.082 0.000 2.163 137 I HA -0.309 3.568 4.170 -0.488 0.000 0.243 137 I C 2.417 178.530 176.117 -0.007 0.000 1.085 137 I CA 1.584 62.878 61.300 -0.010 0.000 1.347 137 I CB -1.325 36.722 38.000 0.078 0.000 1.044 137 I HN 0.187 nan 8.210 nan 0.000 0.408 138 F N 1.518 121.400 119.950 -0.115 0.000 2.060 138 F HA -0.168 4.078 4.527 -0.468 0.000 0.295 138 F C 2.499 178.242 175.800 -0.095 0.000 1.120 138 F CA 1.601 59.551 58.000 -0.084 0.000 1.205 138 F CB -0.444 38.501 39.000 -0.092 0.000 0.986 138 F HN -0.200 nan 8.300 nan 0.000 0.470 139 V N 0.692 120.627 119.914 0.034 0.000 2.332 139 V HA -0.273 3.554 4.120 -0.488 0.000 0.248 139 V C 2.693 178.636 176.094 -0.253 0.000 1.055 139 V CA 2.037 64.286 62.300 -0.085 0.000 1.038 139 V CB -1.772 30.038 31.823 -0.022 0.000 0.651 139 V HN 0.589 nan 8.190 nan 0.000 0.450 140 G N -0.550 108.079 108.800 -0.285 0.000 2.534 140 G HA2 -0.151 3.515 3.960 -0.488 0.000 0.217 140 G HA3 -0.151 3.515 3.960 -0.488 0.000 0.217 140 G C 1.568 176.272 174.900 -0.328 0.000 1.128 140 G CA 1.490 46.391 45.100 -0.333 0.000 0.784 140 G HN 0.611 nan 8.290 nan 0.000 0.542 141 T N -2.116 112.248 114.554 -0.317 0.000 3.395 141 T HA 0.134 4.191 4.350 -0.488 0.000 0.230 141 T C 2.318 176.777 174.700 -0.400 0.000 0.958 141 T CA 0.378 62.264 62.100 -0.358 0.000 1.377 141 T CB -0.255 68.540 68.868 -0.122 0.000 1.124 141 T HN -0.091 nan 8.240 nan 0.000 0.425 142 M N 1.992 121.396 119.600 -0.326 0.000 2.082 142 M HA 0.081 4.268 4.480 -0.488 0.000 0.258 142 M C 2.645 178.787 176.300 -0.263 0.000 1.069 142 M CA 2.075 57.211 55.300 -0.274 0.000 1.102 142 M CB -1.678 30.428 32.600 -0.825 0.000 1.336 142 M HN 0.606 nan 8.290 nan 0.000 0.404 143 A N 0.321 122.928 122.820 -0.355 0.000 1.864 143 A HA -0.040 3.987 4.320 -0.488 0.000 0.213 143 A C 1.931 179.425 177.584 -0.150 0.000 1.266 143 A CA 1.018 52.948 52.037 -0.178 0.000 0.612 143 A CB -0.685 18.249 19.000 -0.110 0.000 0.940 143 A HN 0.430 nan 8.150 nan 0.000 0.463 144 N N -0.383 118.206 118.700 -0.186 0.000 2.364 144 N HA -0.081 4.366 4.740 -0.488 0.000 0.183 144 N C 1.682 177.072 175.510 -0.199 0.000 1.022 144 N CA 0.881 53.835 53.050 -0.160 0.000 0.883 144 N CB -0.177 38.198 38.487 -0.187 0.000 0.965 144 N HN 0.312 nan 8.380 nan 0.000 0.438 145 R N -0.406 119.899 120.500 -0.324 0.000 2.098 145 R HA 0.214 4.261 4.340 -0.488 0.000 0.203 145 R C 1.474 177.602 176.300 -0.287 0.000 1.166 145 R CA 0.357 56.217 56.100 -0.401 0.000 1.090 145 R CB -0.881 28.985 30.300 -0.725 0.000 0.992 145 R HN 0.132 nan 8.270 nan 0.000 0.477 146 F N 0.646 120.551 119.950 -0.074 0.000 2.802 146 F HA 0.177 4.702 4.527 -0.004 0.000 0.300 146 F C 1.478 177.244 175.800 -0.058 0.000 1.168 146 F CA 0.315 58.280 58.000 -0.060 0.000 1.433 146 F CB -0.115 38.840 39.000 -0.076 0.000 1.115 146 F HN -0.081 nan 8.300 nan 0.000 0.582 147 S N -0.957 114.783 115.700 0.067 0.000 2.941 147 S HA 0.120 4.297 4.470 -0.488 0.000 0.251 147 S C -0.163 174.442 174.600 0.009 0.000 1.029 147 S CA -0.327 57.894 58.200 0.034 0.000 1.062 147 S CB -0.365 62.846 63.200 0.018 0.000 0.977 147 S HN 0.179 nan 8.310 nan 0.000 0.552 148 D N 1.114 121.517 120.400 0.004 0.000 2.963 148 D HA 0.337 4.684 4.640 -0.488 0.000 0.361 148 D C -0.912 175.385 176.300 -0.004 0.000 1.317 148 D CA -0.036 53.959 54.000 -0.008 0.000 0.832 148 D CB 0.505 41.288 40.800 -0.028 0.000 1.135 148 D HN 0.077 nan 8.370 nan 0.000 0.476 149 S N 0.303 115.998 115.700 -0.008 0.000 2.420 149 S HA 0.579 4.756 4.470 -0.488 0.000 0.313 149 S C -0.361 174.206 174.600 -0.055 0.000 1.079 149 S CA -0.500 57.684 58.200 -0.027 0.000 1.104 149 S CB 1.550 64.725 63.200 -0.041 0.000 0.969 149 S HN 0.267 nan 8.310 nan 0.000 0.471 150 T N 1.093 115.613 114.554 -0.057 0.000 2.923 150 T HA 0.516 4.573 4.350 -0.488 0.000 0.311 150 T C -0.274 174.379 174.700 -0.078 0.000 1.183 150 T CA -0.576 61.484 62.100 -0.067 0.000 1.020 150 T CB 1.217 70.058 68.868 -0.046 0.000 1.165 150 T HN 0.449 nan 8.240 nan 0.000 0.482 151 S N 2.462 118.107 115.700 -0.092 0.000 2.977 151 S HA 0.294 4.471 4.470 -0.488 0.000 0.250 151 S C 0.831 175.381 174.600 -0.083 0.000 1.005 151 S CA -0.479 57.665 58.200 -0.093 0.000 1.081 151 S CB 0.050 63.177 63.200 -0.122 0.000 1.018 151 S HN 0.762 nan 8.310 nan 0.000 0.539 152 E N 1.427 121.581 120.200 -0.076 0.000 2.118 152 E HA -0.086 3.971 4.350 -0.488 0.000 0.195 152 E C 1.321 177.839 176.600 -0.137 0.000 0.992 152 E CA 1.643 57.997 56.400 -0.076 0.000 0.804 152 E CB -0.309 29.354 29.700 -0.062 0.000 0.741 152 E HN 0.669 nan 8.360 nan 0.000 0.458 153 I N 1.420 121.880 120.570 -0.183 0.000 2.315 153 I HA -0.229 3.648 4.170 -0.488 0.000 0.248 153 I C 1.874 177.757 176.117 -0.391 0.000 1.117 153 I CA 0.867 61.955 61.300 -0.353 0.000 1.404 153 I CB -0.252 37.534 38.000 -0.358 0.000 1.071 153 I HN 0.037 nan 8.210 nan 0.000 0.419 154 D N 1.173 121.445 120.400 -0.214 0.000 2.117 154 D HA -0.155 4.191 4.640 -0.488 0.000 0.197 154 D C 1.726 177.975 176.300 -0.084 0.000 0.987 154 D CA 1.218 55.137 54.000 -0.135 0.000 0.829 154 D CB -0.340 40.406 40.800 -0.089 0.000 0.961 154 D HN 0.364 nan 8.370 nan 0.000 0.460 155 N N 0.892 119.560 118.700 -0.053 0.000 2.188 155 N HA -0.112 4.335 4.740 -0.488 0.000 0.184 155 N C 1.888 177.368 175.510 -0.050 0.000 1.018 155 N CA 0.255 53.346 53.050 0.068 0.000 0.858 155 N CB -0.450 38.132 38.487 0.158 0.000 0.989 155 N HN 0.163 nan 8.380 nan 0.000 0.426 156 L N 0.923 122.052 121.223 -0.157 0.000 2.093 156 L HA 0.055 4.102 4.340 -0.488 0.000 0.208 156 L C 2.024 178.835 176.870 -0.098 0.000 1.085 156 L CA 1.285 56.014 54.840 -0.185 0.000 0.755 156 L CB -0.893 41.030 42.059 -0.227 0.000 0.904 156 L HN 0.123 nan 8.230 nan 0.000 0.435 157 A N -0.536 122.221 122.820 -0.104 0.000 1.877 157 A HA -0.210 3.817 4.320 -0.488 0.000 0.216 157 A C 2.240 179.863 177.584 0.065 0.000 1.186 157 A CA 1.960 54.039 52.037 0.069 0.000 0.620 157 A CB -1.049 18.006 19.000 0.091 0.000 0.822 157 A HN 0.490 nan 8.150 nan 0.000 0.443 158 L N -0.822 120.432 121.223 0.052 0.000 2.046 158 L HA -0.089 3.958 4.340 -0.488 0.000 0.208 158 L C 2.202 179.136 176.870 0.107 0.000 1.077 158 L CA 2.023 56.924 54.840 0.102 0.000 0.747 158 L CB -0.575 41.576 42.059 0.153 0.000 0.896 158 L HN 0.326 nan 8.230 nan 0.000 0.432 159 L N -0.786 120.446 121.223 0.014 0.000 2.046 159 L HA -0.157 3.890 4.340 -0.488 0.000 0.208 159 L C 2.315 179.175 176.870 -0.016 0.000 1.077 159 L CA 2.417 57.203 54.840 -0.090 0.000 0.747 159 L CB -1.109 40.702 42.059 -0.413 0.000 0.896 159 L HN 0.355 nan 8.230 nan 0.000 0.432 160 T N -0.052 114.504 114.554 0.004 0.000 2.684 160 T HA -0.200 3.857 4.350 -0.488 0.000 0.267 160 T C 1.898 176.628 174.700 0.050 0.000 1.036 160 T CA 1.507 63.627 62.100 0.034 0.000 1.148 160 T CB -0.598 68.311 68.868 0.068 0.000 0.863 160 T HN 0.532 nan 8.240 nan 0.000 0.436 161 A N 0.938 123.798 122.820 0.065 0.000 1.930 161 A HA 0.059 4.086 4.320 -0.488 0.000 0.217 161 A C 2.308 179.947 177.584 0.092 0.000 1.175 161 A CA 1.090 53.168 52.037 0.067 0.000 0.627 161 A CB -0.764 18.279 19.000 0.071 0.000 0.815 161 A HN 0.472 nan 8.150 nan 0.000 0.443 162 L N -0.839 120.467 121.223 0.139 0.000 2.056 162 L HA -0.169 3.878 4.340 -0.488 0.000 0.207 162 L C 2.542 179.550 176.870 0.230 0.000 1.078 162 L CA 1.591 56.577 54.840 0.242 0.000 0.749 162 L CB -0.364 41.849 42.059 0.258 0.000 0.901 162 L HN 0.319 nan 8.230 nan 0.000 0.433 163 K N -0.272 120.207 120.400 0.131 0.000 2.148 163 K HA -0.153 3.874 4.320 -0.488 0.000 0.204 163 K C 1.645 178.292 176.600 0.079 0.000 1.050 163 K CA 1.248 57.597 56.287 0.103 0.000 0.942 163 K CB -0.103 32.429 32.500 0.052 0.000 0.724 163 K HN 0.234 nan 8.250 nan 0.000 0.446 164 D N 0.686 121.118 120.400 0.053 0.000 2.144 164 D HA -0.145 4.202 4.640 -0.488 0.000 0.200 164 D C 1.750 178.044 176.300 -0.010 0.000 0.978 164 D CA 1.146 55.158 54.000 0.020 0.000 0.833 164 D CB 0.084 40.891 40.800 0.011 0.000 0.961 164 D HN 0.159 nan 8.370 nan 0.000 0.470 165 K N -0.650 119.727 120.400 -0.038 0.000 2.076 165 K HA -0.094 3.933 4.320 -0.488 0.000 0.204 165 K C 1.201 177.648 176.600 -0.255 0.000 1.051 165 K CA 0.877 57.045 56.287 -0.199 0.000 0.949 165 K CB 0.046 32.338 32.500 -0.348 0.000 0.726 165 K HN 0.126 nan 8.250 nan 0.000 0.443 166 Y N -0.122 120.195 120.300 0.029 0.000 2.467 166 Y HA 0.298 4.555 4.550 -0.489 0.000 0.250 166 Y C 0.669 176.585 175.900 0.025 0.000 1.155 166 Y CA 0.297 58.414 58.100 0.029 0.000 1.249 166 Y CB 1.279 39.762 38.460 0.038 0.000 1.146 166 Y HN 0.318 nan 8.280 nan 0.000 0.524 167 G N -0.394 108.493 108.800 0.144 0.000 2.663 167 G HA2 -0.186 3.481 3.960 -0.488 0.000 0.686 167 G HA3 -0.186 3.481 3.960 -0.488 0.000 0.686 167 G C 0.390 175.347 174.900 0.095 0.000 1.288 167 G CA -0.507 44.650 45.100 0.095 0.000 0.836 167 G HN -0.072 nan 8.290 nan 0.000 0.584 168 V N 1.021 120.971 119.914 0.061 0.000 2.270 168 V HA -0.161 3.666 4.120 -0.488 0.000 0.245 168 V C 3.198 179.320 176.094 0.047 0.000 1.043 168 V CA 3.424 65.752 62.300 0.047 0.000 1.014 168 V CB -0.908 30.932 31.823 0.028 0.000 0.645 168 V HN 1.500 nan 8.190 nan 0.000 0.447 169 S N 0.122 115.849 115.700 0.044 0.000 2.368 169 S HA -0.284 3.892 4.470 -0.488 0.000 0.224 169 S C 1.944 176.567 174.600 0.038 0.000 1.029 169 S CA 1.600 59.822 58.200 0.037 0.000 0.988 169 S CB -0.477 62.742 63.200 0.031 0.000 0.838 169 S HN 0.542 nan 8.310 nan 0.000 0.462 170 Q N 2.122 121.951 119.800 0.048 0.000 2.172 170 Q HA 0.146 4.192 4.340 -0.488 0.000 0.200 170 Q C 2.098 178.092 176.000 -0.010 0.000 0.964 170 Q CA 1.650 57.462 55.803 0.014 0.000 0.855 170 Q CB -1.189 27.580 28.738 0.052 0.000 0.918 170 Q HN 0.580 nan 8.270 nan 0.000 0.444 171 G N 0.625 109.478 108.800 0.089 0.000 2.446 171 G HA2 -0.311 3.355 3.960 -0.488 0.000 0.217 171 G HA3 -0.311 3.355 3.960 -0.488 0.000 0.217 171 G C 1.390 176.345 174.900 0.091 0.000 1.168 171 G CA 1.149 46.324 45.100 0.126 0.000 0.771 171 G HN 0.438 nan 8.290 nan 0.000 0.551 172 M N 1.533 121.175 119.600 0.070 0.000 2.117 172 M HA 0.149 4.336 4.480 -0.488 0.000 0.262 172 M C 2.631 179.009 176.300 0.130 0.000 1.065 172 M CA 1.654 57.007 55.300 0.089 0.000 1.114 172 M CB -0.430 32.197 32.600 0.045 0.000 1.361 172 M HN 0.233 nan 8.290 nan 0.000 0.408 173 A N -1.184 121.672 122.820 0.061 0.000 1.930 173 A HA -0.065 3.962 4.320 -0.488 0.000 0.217 173 A C 2.127 179.719 177.584 0.012 0.000 1.175 173 A CA 1.820 53.880 52.037 0.038 0.000 0.627 173 A CB -1.099 17.901 19.000 -0.001 0.000 0.815 173 A HN 0.382 nan 8.150 nan 0.000 0.443 174 V N -1.321 118.563 119.914 -0.050 0.000 2.453 174 V HA -0.194 3.633 4.120 -0.488 0.000 0.247 174 V C 2.221 178.329 176.094 0.022 0.000 1.048 174 V CA 1.789 64.031 62.300 -0.096 0.000 1.049 174 V CB -0.994 30.646 31.823 -0.304 0.000 0.672 174 V HN 0.621 nan 8.190 nan 0.000 0.457 175 F N 2.154 122.084 119.950 -0.035 0.000 2.120 175 F HA -0.227 4.007 4.527 -0.489 0.000 0.300 175 F C 2.274 178.074 175.800 -0.001 0.000 1.095 175 F CA 1.995 59.987 58.000 -0.013 0.000 1.249 175 F CB -0.288 38.710 39.000 -0.003 0.000 0.995 175 F HN 0.208 nan 8.300 nan 0.000 0.480 176 N N 0.241 118.994 118.700 0.089 0.000 2.309 176 N HA -0.195 4.252 4.740 -0.488 0.000 0.182 176 N C 1.824 177.366 175.510 0.055 0.000 1.018 176 N CA 1.193 54.276 53.050 0.055 0.000 0.876 176 N CB -0.560 38.006 38.487 0.131 0.000 0.972 176 N HN 0.556 nan 8.380 nan 0.000 0.434 177 Q N 0.286 120.109 119.800 0.039 0.000 2.172 177 Q HA 0.054 4.101 4.340 -0.488 0.000 0.200 177 Q C 1.748 177.795 176.000 0.078 0.000 0.964 177 Q CA 0.717 56.578 55.803 0.096 0.000 0.855 177 Q CB 0.178 28.938 28.738 0.037 0.000 0.918 177 Q HN 0.319 nan 8.270 nan 0.000 0.444 178 L N -0.289 120.866 121.223 -0.112 0.000 2.202 178 L HA 0.079 4.126 4.340 -0.488 0.000 0.205 178 L C 0.987 177.560 176.870 -0.495 0.000 1.083 178 L CA 0.566 55.264 54.840 -0.236 0.000 0.790 178 L CB 0.335 42.270 42.059 -0.206 0.000 0.942 178 L HN -0.078 nan 8.230 nan 0.000 0.452 179 K N 0.709 120.740 120.400 -0.615 0.000 2.954 179 K HA 0.137 4.164 4.320 -0.488 0.000 0.171 179 K C -0.951 175.330 176.600 -0.531 0.000 1.079 179 K CA -0.661 55.175 56.287 -0.753 0.000 0.908 179 K CB -0.143 31.806 32.500 -0.919 0.000 1.142 179 K HN 0.076 nan 8.250 nan 0.000 0.613 180 W N 2.518 123.693 121.300 -0.208 0.000 2.148 180 W HA 0.142 4.510 4.660 -0.488 0.000 0.347 180 W C 0.757 177.218 176.519 -0.096 0.000 1.288 180 W CA -1.002 56.269 57.345 -0.123 0.000 1.252 180 W CB 0.152 29.563 29.460 -0.081 0.000 1.156 180 W HN 0.130 nan 8.180 nan 0.000 0.580 181 L N 2.547 123.916 121.223 0.243 0.000 2.023 181 L HA 0.080 4.127 4.340 -0.488 0.000 0.205 181 L C 0.606 177.578 176.870 0.170 0.000 1.073 181 L CA 1.762 56.685 54.840 0.139 0.000 0.745 181 L CB -1.011 41.137 42.059 0.149 0.000 0.900 181 L HN 0.533 nan 8.230 nan 0.000 0.435 182 V N -2.593 117.458 119.914 0.229 0.000 3.147 182 V HA 0.592 4.419 4.120 -0.488 0.000 0.306 182 V C -0.879 175.198 176.094 -0.028 0.000 1.209 182 V CA -1.202 61.189 62.300 0.153 0.000 1.023 182 V CB 1.890 33.767 31.823 0.089 0.000 1.059 182 V HN 0.334 nan 8.190 nan 0.000 0.435 183 N N 2.786 121.388 118.700 -0.163 0.000 2.480 183 N HA 0.552 4.999 4.740 -0.488 0.000 0.289 183 N C -2.007 173.378 175.510 -0.209 0.000 1.073 183 N CA -1.699 51.098 53.050 -0.423 0.000 0.885 183 N CB 2.721 40.642 38.487 -0.944 0.000 1.421 183 N HN 0.574 nan 8.380 nan 0.000 0.503 184 P HA -0.039 nan 4.420 nan 0.000 0.226 184 P C 0.779 178.025 177.300 -0.091 0.000 1.153 184 P CA 0.758 63.804 63.100 -0.090 0.000 0.777 184 P CB 0.217 31.876 31.700 -0.068 0.000 0.794 185 S N -1.341 114.279 115.700 -0.132 0.000 2.593 185 S HA 0.317 4.493 4.470 -0.488 0.000 0.217 185 S C 1.085 175.639 174.600 -0.076 0.000 0.966 185 S CA -0.285 57.854 58.200 -0.102 0.000 0.914 185 S CB -0.713 62.415 63.200 -0.120 0.000 0.776 185 S HN 0.179 nan 8.310 nan 0.000 0.523 186 A N 3.150 125.928 122.820 -0.071 0.000 2.520 186 A HA 0.497 4.524 4.320 -0.488 0.000 0.245 186 A C -2.288 175.288 177.584 -0.014 0.000 1.072 186 A CA -1.123 50.901 52.037 -0.022 0.000 0.761 186 A CB -0.557 18.446 19.000 0.006 0.000 1.004 186 A HN 0.343 nan 8.150 nan 0.000 0.499 187 P HA 0.229 nan 4.420 nan 0.000 0.267 187 P C -0.126 177.172 177.300 -0.002 0.000 1.209 187 P CA 0.338 63.436 63.100 -0.004 0.000 0.763 187 P CB 0.651 32.350 31.700 -0.001 0.000 0.816 188 T N -1.052 113.500 114.554 -0.003 0.000 2.829 188 T HA 0.282 4.339 4.350 -0.488 0.000 0.280 188 T C 1.129 175.828 174.700 -0.002 0.000 0.999 188 T CA -0.570 61.528 62.100 -0.003 0.000 0.983 188 T CB 1.087 69.955 68.868 -0.000 0.000 0.968 188 T HN 0.121 nan 8.240 nan 0.000 0.446 189 T N 2.290 116.842 114.554 -0.004 0.000 2.720 189 T HA 0.040 4.097 4.350 -0.488 0.000 0.268 189 T C 0.857 175.559 174.700 0.003 0.000 1.037 189 T CA 1.085 63.184 62.100 -0.002 0.000 1.144 189 T CB -0.434 68.431 68.868 -0.004 0.000 0.864 189 T HN 0.611 nan 8.240 nan 0.000 0.444 190 I N 1.639 122.213 120.570 0.006 0.000 2.325 190 I HA 0.397 4.273 4.170 -0.488 0.000 0.291 190 I C 0.550 176.674 176.117 0.012 0.000 1.019 190 I CA -1.018 60.289 61.300 0.012 0.000 1.302 190 I CB 0.993 39.005 38.000 0.020 0.000 1.401 190 I HN 0.087 nan 8.210 nan 0.000 0.485 191 A N 5.334 128.161 122.820 0.011 0.000 2.466 191 A HA 0.093 4.119 4.320 -0.488 0.000 0.238 191 A C 1.196 178.788 177.584 0.014 0.000 1.074 191 A CA -0.165 51.878 52.037 0.010 0.000 0.774 191 A CB 0.653 19.658 19.000 0.007 0.000 1.015 191 A HN 0.699 nan 8.150 nan 0.000 0.498 192 V N 1.208 121.130 119.914 0.012 0.000 2.626 192 V HA -0.216 3.610 4.120 -0.488 0.000 0.252 192 V C 2.212 178.316 176.094 0.015 0.000 1.067 192 V CA 2.694 65.003 62.300 0.016 0.000 1.081 192 V CB -0.828 31.002 31.823 0.011 0.000 0.686 192 V HN 0.992 nan 8.190 nan 0.000 0.468 193 Q N -0.156 119.651 119.800 0.011 0.000 2.226 193 Q HA -0.162 3.884 4.340 -0.488 0.000 0.204 193 Q C 2.190 178.198 176.000 0.013 0.000 0.975 193 Q CA 1.882 57.691 55.803 0.010 0.000 0.866 193 Q CB -0.187 28.555 28.738 0.007 0.000 0.915 193 Q HN 0.629 nan 8.270 nan 0.000 0.440 194 E N 0.130 120.340 120.200 0.016 0.000 2.028 194 E HA 0.003 4.060 4.350 -0.488 0.000 0.190 194 E C 0.607 177.221 176.600 0.024 0.000 0.984 194 E CA 1.252 57.663 56.400 0.019 0.000 0.800 194 E CB 0.165 29.877 29.700 0.020 0.000 0.758 194 E HN 0.356 nan 8.360 nan 0.000 0.448 195 S N -0.005 115.713 115.700 0.031 0.000 2.643 195 S HA 0.419 4.596 4.470 -0.488 0.000 0.266 195 S C -1.043 173.589 174.600 0.053 0.000 1.130 195 S CA -1.156 57.069 58.200 0.041 0.000 0.817 195 S CB 1.610 64.840 63.200 0.049 0.000 1.107 195 S HN 0.249 nan 8.310 nan 0.000 0.471 196 N N -0.389 118.353 118.700 0.069 0.000 2.416 196 N HA 0.317 4.764 4.740 -0.488 0.000 0.276 196 N C -1.962 173.642 175.510 0.157 0.000 1.261 196 N CA -0.597 52.513 53.050 0.100 0.000 0.790 196 N CB 1.421 39.952 38.487 0.073 0.000 1.554 196 N HN 0.647 nan 8.380 nan 0.000 0.481 197 Y N 2.037 122.362 120.300 0.040 0.000 2.465 197 Y HA 0.241 4.501 4.550 -0.483 0.000 0.331 197 Y C -1.341 174.593 175.900 0.058 0.000 1.102 197 Y CA -1.321 56.812 58.100 0.057 0.000 1.358 197 Y CB 0.840 39.347 38.460 0.079 0.000 1.213 197 Y HN 0.470 nan 8.280 nan 0.000 0.525 198 P HA -0.083 nan 4.420 nan 0.000 0.225 198 P C -0.116 177.026 177.300 -0.263 0.000 1.156 198 P CA 0.932 63.892 63.100 -0.234 0.000 0.787 198 P CB 0.430 32.007 31.700 -0.205 0.000 0.802 199 L N 1.190 122.127 121.223 -0.477 0.000 2.325 199 L HA 0.136 4.183 4.340 -0.488 0.000 0.284 199 L C 0.460 177.313 176.870 -0.027 0.000 1.089 199 L CA -0.343 54.331 54.840 -0.277 0.000 0.836 199 L CB 0.359 42.258 42.059 -0.268 0.000 1.184 199 L HN -0.249 nan 8.230 nan 0.000 0.444 200 K N 5.235 125.587 120.400 -0.080 0.000 2.268 200 K HA 0.341 4.368 4.320 -0.488 0.000 0.276 200 K C -0.717 175.871 176.600 -0.020 0.000 1.080 200 K CA -0.197 56.111 56.287 0.035 0.000 0.910 200 K CB 0.462 32.969 32.500 0.013 0.000 1.163 200 K HN 0.157 nan 8.250 nan 0.000 0.465 201 F N 2.483 122.482 119.950 0.082 0.000 2.404 201 F HA 0.270 4.507 4.527 -0.484 0.000 0.345 201 F C 1.011 176.850 175.800 0.065 0.000 1.110 201 F CA -0.231 57.815 58.000 0.077 0.000 1.130 201 F CB 0.908 39.967 39.000 0.099 0.000 1.129 201 F HN 0.584 nan 8.300 nan 0.000 0.500 202 N N 0.772 119.596 118.700 0.207 0.000 2.825 202 N HA 0.249 4.695 4.740 -0.488 0.000 0.253 202 N C -0.277 175.309 175.510 0.127 0.000 1.426 202 N CA -0.832 52.305 53.050 0.145 0.000 0.851 202 N CB 1.406 39.946 38.487 0.087 0.000 1.470 202 N HN 0.536 nan 8.380 nan 0.000 0.517 203 Q N 0.075 119.940 119.800 0.108 0.000 2.050 203 Q HA -0.269 3.777 4.340 -0.488 0.000 0.202 203 Q C 1.853 177.895 176.000 0.071 0.000 0.980 203 Q CA 1.842 57.703 55.803 0.097 0.000 0.840 203 Q CB -0.229 28.561 28.738 0.087 0.000 0.898 203 Q HN 0.708 nan 8.270 nan 0.000 0.424 204 Q N 0.855 120.687 119.800 0.053 0.000 2.118 204 Q HA -0.241 3.806 4.340 -0.488 0.000 0.211 204 Q C 1.351 177.368 176.000 0.029 0.000 0.998 204 Q CA 1.862 57.687 55.803 0.035 0.000 0.872 204 Q CB 0.003 28.756 28.738 0.025 0.000 0.925 204 Q HN 0.428 nan 8.270 nan 0.000 0.414 205 N N 0.051 118.767 118.700 0.028 0.000 2.446 205 N HA 0.003 4.450 4.740 -0.488 0.000 0.179 205 N C 0.013 175.536 175.510 0.022 0.000 1.054 205 N CA 0.434 53.493 53.050 0.015 0.000 0.905 205 N CB 0.114 38.598 38.487 -0.005 0.000 0.973 205 N HN 0.025 nan 8.380 nan 0.000 0.448 206 S N 1.305 117.030 115.700 0.042 0.000 2.563 206 S HA -0.009 4.168 4.470 -0.488 0.000 0.294 206 S C 1.128 175.745 174.600 0.028 0.000 1.279 206 S CA 0.187 58.415 58.200 0.047 0.000 1.069 206 S CB 0.996 64.237 63.200 0.069 0.000 0.828 206 S HN 0.330 nan 8.310 nan 0.000 0.497 207 Q N 0.789 120.602 119.800 0.022 0.000 2.322 207 Q HA 0.002 4.049 4.340 -0.488 0.000 0.250 207 Q C 2.018 178.023 176.000 0.008 0.000 0.853 207 Q CA 0.575 56.385 55.803 0.012 0.000 0.951 207 Q CB 0.212 28.954 28.738 0.008 0.000 1.114 207 Q HN 0.945 nan 8.270 nan 0.000 0.523 208 T N -1.715 112.845 114.554 0.011 0.000 2.985 208 T HA 0.120 4.177 4.350 -0.488 0.000 0.266 208 T C 1.909 176.602 174.700 -0.011 0.000 1.076 208 T CA 0.718 62.820 62.100 0.003 0.000 1.135 208 T CB -0.000 68.874 68.868 0.010 0.000 0.890 208 T HN 0.168 nan 8.240 nan 0.000 0.480 209 A N 1.810 124.619 122.820 -0.017 0.000 1.972 209 A HA 0.374 4.401 4.320 -0.488 0.000 0.219 209 A C 2.715 180.273 177.584 -0.043 0.000 1.169 209 A CA 1.523 53.529 52.037 -0.051 0.000 0.635 209 A CB -1.232 17.730 19.000 -0.063 0.000 0.810 209 A HN 0.709 nan 8.150 nan 0.000 0.446 210 A N -0.564 122.244 122.820 -0.022 0.000 2.067 210 A HA 0.129 4.156 4.320 -0.488 0.000 0.219 210 A C 1.940 179.517 177.584 -0.012 0.000 1.158 210 A CA 1.141 53.169 52.037 -0.015 0.000 0.661 210 A CB -0.434 18.563 19.000 -0.005 0.000 0.801 210 A HN 0.477 nan 8.150 nan 0.000 0.452 211 L N -0.476 120.740 121.223 -0.012 0.000 2.446 211 L HA 0.118 4.165 4.340 -0.488 0.000 0.219 211 L C 0.073 176.939 176.870 -0.007 0.000 1.116 211 L CA -0.283 54.553 54.840 -0.007 0.000 0.844 211 L CB -0.457 41.599 42.059 -0.005 0.000 0.970 211 L HN 0.356 nan 8.230 nan 0.000 0.457 212 L N -2.012 119.204 121.223 -0.011 0.000 2.421 212 L HA 0.523 4.570 4.340 -0.488 0.000 0.263 212 L C -2.151 174.722 176.870 0.006 0.000 1.122 212 L CA -2.070 52.768 54.840 -0.003 0.000 0.804 212 L CB -1.366 40.685 42.059 -0.013 0.000 1.150 212 L HN -0.219 nan 8.230 nan 0.000 0.457 213 P HA 0.230 nan 4.420 nan 0.000 0.271 213 P C -0.988 176.339 177.300 0.046 0.000 1.218 213 P CA -0.568 62.549 63.100 0.028 0.000 0.780 213 P CB 0.347 32.068 31.700 0.034 0.000 0.901 214 R N 1.346 121.864 120.500 0.031 0.000 2.449 214 R HA 0.189 4.236 4.340 -0.488 0.000 0.296 214 R C -0.906 175.437 176.300 0.072 0.000 1.047 214 R CA -0.234 55.891 56.100 0.042 0.000 1.018 214 R CB -0.209 30.101 30.300 0.017 0.000 0.962 214 R HN 0.410 nan 8.270 nan 0.000 0.428 215 Y N 3.070 123.355 120.300 -0.026 0.000 2.353 215 Y HA 0.206 4.464 4.550 -0.486 0.000 0.340 215 Y C -0.402 175.489 175.900 -0.015 0.000 0.972 215 Y CA -0.555 57.533 58.100 -0.021 0.000 1.157 215 Y CB 1.427 39.871 38.460 -0.026 0.000 1.157 215 Y HN 0.783 nan 8.280 nan 0.000 0.495 216 D N 4.873 125.070 120.400 -0.339 0.000 2.469 216 D HA 0.120 4.467 4.640 -0.488 0.000 0.213 216 D C 0.201 176.360 176.300 -0.236 0.000 1.135 216 D CA 0.309 54.197 54.000 -0.187 0.000 0.834 216 D CB 0.675 41.397 40.800 -0.129 0.000 1.009 216 D HN 0.467 nan 8.370 nan 0.000 0.507 217 L N 1.494 122.416 121.223 -0.501 0.000 2.475 217 L HA 0.235 4.282 4.340 -0.488 0.000 0.253 217 L C -1.905 174.976 176.870 0.018 0.000 1.198 217 L CA -1.532 53.164 54.840 -0.239 0.000 0.814 217 L CB -0.165 41.721 42.059 -0.289 0.000 1.134 217 L HN -0.268 nan 8.230 nan 0.000 0.478 218 P HA 0.026 nan 4.420 nan 0.000 0.265 218 P C -0.882 176.509 177.300 0.152 0.000 1.193 218 P CA -0.234 62.915 63.100 0.082 0.000 0.765 218 P CB 0.427 32.153 31.700 0.043 0.000 0.823 219 A N 6.298 129.187 122.820 0.114 0.000 2.546 219 A HA 0.172 4.198 4.320 -0.488 0.000 0.243 219 A C -1.043 176.566 177.584 0.042 0.000 1.063 219 A CA -0.635 51.446 52.037 0.074 0.000 0.757 219 A CB -0.733 18.276 19.000 0.015 0.000 0.991 219 A HN 0.443 nan 8.150 nan 0.000 0.503 220 P HA -0.194 nan 4.420 nan 0.000 0.222 220 P C 1.289 178.588 177.300 -0.002 0.000 1.147 220 P CA 1.651 64.762 63.100 0.018 0.000 0.790 220 P CB -0.239 31.465 31.700 0.005 0.000 0.780 221 M N -2.111 117.476 119.600 -0.022 0.000 2.279 221 M HA -0.054 4.133 4.480 -0.488 0.000 0.264 221 M C 1.749 178.019 176.300 -0.050 0.000 1.062 221 M CA 1.898 57.178 55.300 -0.033 0.000 1.099 221 M CB -1.878 30.681 32.600 -0.067 0.000 1.394 221 M HN -0.217 nan 8.290 nan 0.000 0.426 222 L N 0.168 121.368 121.223 -0.039 0.000 2.376 222 L HA -0.074 3.973 4.340 -0.488 0.000 0.219 222 L C 1.232 178.097 176.870 -0.009 0.000 1.133 222 L CA 0.615 55.440 54.840 -0.025 0.000 0.816 222 L CB -0.706 41.347 42.059 -0.010 0.000 0.933 222 L HN 0.361 nan 8.230 nan 0.000 0.449 223 D N -0.307 120.092 120.400 -0.002 0.000 2.349 223 D HA 0.057 4.404 4.640 -0.488 0.000 0.214 223 D C 0.658 176.961 176.300 0.004 0.000 1.063 223 D CA 0.117 54.120 54.000 0.005 0.000 0.847 223 D CB 0.237 41.044 40.800 0.012 0.000 0.933 223 D HN 0.229 nan 8.370 nan 0.000 0.513 224 R N 1.921 122.421 120.500 -0.001 0.000 2.623 224 R HA 0.139 4.186 4.340 -0.488 0.000 0.271 224 R C -2.256 174.049 176.300 0.008 0.000 1.043 224 R CA -1.119 54.984 56.100 0.004 0.000 1.083 224 R CB -0.081 30.214 30.300 -0.009 0.000 0.974 224 R HN -0.049 nan 8.270 nan 0.000 0.436 225 P HA -0.008 nan 4.420 nan 0.000 0.266 225 P C -0.779 176.528 177.300 0.010 0.000 1.215 225 P CA 0.076 63.191 63.100 0.024 0.000 0.763 225 P CB 0.689 32.425 31.700 0.060 0.000 0.806 226 A N 5.037 127.855 122.820 -0.003 0.000 2.445 226 A HA 0.279 4.306 4.320 -0.488 0.000 0.242 226 A C 0.396 177.972 177.584 -0.013 0.000 1.075 226 A CA 0.080 52.114 52.037 -0.006 0.000 0.777 226 A CB 0.041 19.037 19.000 -0.006 0.000 1.013 226 A HN 0.488 nan 8.150 nan 0.000 0.493 227 K N 0.679 121.073 120.400 -0.009 0.000 2.295 227 K HA 0.610 4.637 4.320 -0.488 0.000 0.239 227 K C 0.514 177.109 176.600 -0.009 0.000 0.991 227 K CA -0.344 55.936 56.287 -0.011 0.000 0.845 227 K CB 2.150 34.648 32.500 -0.004 0.000 1.197 227 K HN 0.798 nan 8.250 nan 0.000 0.441 228 G N -0.449 108.347 108.800 -0.008 0.000 2.702 228 G HA2 0.412 4.079 3.960 -0.488 0.000 0.254 228 G HA3 0.412 4.079 3.960 -0.488 0.000 0.254 228 G C 0.499 175.399 174.900 -0.000 0.000 1.380 228 G CA -0.206 44.891 45.100 -0.004 0.000 1.042 228 G HN 0.568 nan 8.290 nan 0.000 0.557 229 A N -0.383 122.438 122.820 0.001 0.000 2.067 229 A HA 0.016 4.043 4.320 -0.488 0.000 0.219 229 A C 1.775 179.364 177.584 0.007 0.000 1.158 229 A CA 2.055 54.093 52.037 0.002 0.000 0.661 229 A CB -0.352 18.648 19.000 0.001 0.000 0.801 229 A HN 0.590 nan 8.150 nan 0.000 0.452 230 D N -1.922 118.485 120.400 0.011 0.000 2.355 230 D HA 0.188 4.535 4.640 -0.488 0.000 0.218 230 D C 1.248 177.561 176.300 0.023 0.000 1.004 230 D CA 0.997 55.008 54.000 0.019 0.000 0.880 230 D CB -0.512 40.303 40.800 0.026 0.000 0.911 230 D HN 0.749 nan 8.370 nan 0.000 0.528 231 G N 0.156 108.966 108.800 0.017 0.000 2.175 231 G HA2 -0.150 3.516 3.960 -0.488 0.000 0.244 231 G HA3 -0.150 3.516 3.960 -0.488 0.000 0.244 231 G C 0.461 175.372 174.900 0.019 0.000 0.982 231 G CA 0.176 45.286 45.100 0.017 0.000 0.641 231 G HN 0.798 nan 8.290 nan 0.000 0.527 232 A N 0.021 122.854 122.820 0.021 0.000 2.322 232 A HA 0.773 4.799 4.320 -0.488 0.000 0.269 232 A C 0.709 178.281 177.584 -0.018 0.000 1.094 232 A CA -0.344 51.707 52.037 0.023 0.000 0.807 232 A CB 0.467 19.490 19.000 0.037 0.000 1.047 232 A HN 0.842 nan 8.150 nan 0.000 0.487 233 L N 1.631 122.818 121.223 -0.061 0.000 2.426 233 L HA 0.112 4.159 4.340 -0.488 0.000 0.271 233 L C 0.974 177.763 176.870 -0.136 0.000 1.169 233 L CA -0.172 54.596 54.840 -0.119 0.000 0.836 233 L CB 0.508 42.433 42.059 -0.224 0.000 1.112 233 L HN 0.748 nan 8.230 nan 0.000 0.465 234 L N 3.266 124.433 121.223 -0.094 0.000 2.341 234 L HA 0.108 4.155 4.340 -0.488 0.000 0.214 234 L C 1.280 178.090 176.870 -0.099 0.000 1.115 234 L CA 0.369 55.162 54.840 -0.079 0.000 0.820 234 L CB -0.172 41.860 42.059 -0.044 0.000 0.944 234 L HN 0.949 nan 8.230 nan 0.000 0.452 235 A N 1.104 123.851 122.820 -0.122 0.000 2.251 235 A HA -0.195 3.832 4.320 -0.488 0.000 0.283 235 A C -0.040 177.504 177.584 -0.067 0.000 1.415 235 A CA 0.524 52.493 52.037 -0.115 0.000 0.742 235 A CB -2.093 16.799 19.000 -0.179 0.000 1.151 235 A HN 0.318 nan 8.150 nan 0.000 0.354 236 L N -0.016 121.181 121.223 -0.044 0.000 2.365 236 L HA 0.778 4.825 4.340 -0.488 0.000 0.267 236 L C 1.218 178.077 176.870 -0.019 0.000 1.033 236 L CA -0.467 54.356 54.840 -0.028 0.000 0.802 236 L CB 1.184 43.231 42.059 -0.020 0.000 1.267 236 L HN 0.805 nan 8.230 nan 0.000 0.457 237 A N 0.345 123.157 122.820 -0.013 0.000 2.475 237 A HA 0.350 4.377 4.320 -0.488 0.000 0.239 237 A C 1.213 178.793 177.584 -0.006 0.000 1.087 237 A CA 0.546 52.578 52.037 -0.008 0.000 0.779 237 A CB 0.069 19.066 19.000 -0.006 0.000 1.036 237 A HN 0.924 nan 8.150 nan 0.000 0.506 238 A N 1.119 123.937 122.820 -0.003 0.000 1.933 238 A HA 0.071 4.098 4.320 -0.488 0.000 0.218 238 A C 2.216 179.801 177.584 0.000 0.000 1.175 238 A CA 2.341 54.377 52.037 -0.000 0.000 0.628 238 A CB -1.262 17.739 19.000 0.001 0.000 0.814 238 A HN 1.393 nan 8.150 nan 0.000 0.444 239 G N -0.281 108.519 108.800 -0.000 0.000 2.404 239 G HA2 -0.232 3.435 3.960 -0.488 0.000 0.215 239 G HA3 -0.232 3.435 3.960 -0.488 0.000 0.215 239 G C 1.621 176.521 174.900 0.001 0.000 1.174 239 G CA 1.346 46.447 45.100 0.001 0.000 0.780 239 G HN 0.550 nan 8.290 nan 0.000 0.537 240 K N 0.829 121.229 120.400 -0.001 0.000 2.217 240 K HA 0.015 4.042 4.320 -0.488 0.000 0.202 240 K C 2.053 178.653 176.600 -0.000 0.000 1.051 240 K CA 1.325 57.611 56.287 -0.001 0.000 0.952 240 K CB -0.442 32.056 32.500 -0.003 0.000 0.736 240 K HN 0.346 nan 8.250 nan 0.000 0.453 241 N N 0.186 118.885 118.700 -0.002 0.000 2.106 241 N HA -0.097 4.350 4.740 -0.488 0.000 0.188 241 N C 1.621 177.132 175.510 0.003 0.000 1.029 241 N CA 1.339 54.388 53.050 -0.002 0.000 0.848 241 N CB 0.064 38.549 38.487 -0.003 0.000 1.007 241 N HN 0.135 nan 8.380 nan 0.000 0.423 242 R N 0.210 120.713 120.500 0.004 0.000 2.105 242 R HA -0.105 3.941 4.340 -0.488 0.000 0.239 242 R C 1.896 178.203 176.300 0.011 0.000 1.135 242 R CA 1.549 57.653 56.100 0.006 0.000 0.967 242 R CB -0.230 30.075 30.300 0.007 0.000 0.861 242 R HN 0.496 nan 8.270 nan 0.000 0.442 243 E N -0.680 119.526 120.200 0.011 0.000 2.150 243 E HA -0.101 3.955 4.350 -0.488 0.000 0.193 243 E C 1.843 178.454 176.600 0.019 0.000 0.985 243 E CA 1.383 57.792 56.400 0.015 0.000 0.814 243 E CB 0.074 29.781 29.700 0.011 0.000 0.752 243 E HN 0.266 nan 8.360 nan 0.000 0.466 244 T N 1.458 116.021 114.554 0.015 0.000 2.737 244 T HA -0.098 3.959 4.350 -0.488 0.000 0.265 244 T C 1.851 176.568 174.700 0.029 0.000 1.038 244 T CA 0.671 62.781 62.100 0.016 0.000 1.144 244 T CB -0.026 68.846 68.868 0.007 0.000 0.866 244 T HN 0.063 nan 8.240 nan 0.000 0.434 245 I N 1.792 122.378 120.570 0.028 0.000 2.179 245 I HA -0.143 3.733 4.170 -0.488 0.000 0.242 245 I C 2.965 179.131 176.117 0.083 0.000 1.088 245 I CA 1.300 62.626 61.300 0.043 0.000 1.357 245 I CB -1.575 36.431 38.000 0.011 0.000 1.051 245 I HN 0.187 nan 8.210 nan 0.000 0.409 246 A N 0.946 123.803 122.820 0.061 0.000 1.908 246 A HA -0.158 3.869 4.320 -0.488 0.000 0.218 246 A C 2.570 180.216 177.584 0.103 0.000 1.181 246 A CA 2.233 54.320 52.037 0.084 0.000 0.627 246 A CB -0.796 18.235 19.000 0.051 0.000 0.818 246 A HN 0.439 nan 8.150 nan 0.000 0.445 247 A N -1.027 121.833 122.820 0.067 0.000 1.898 247 A HA -0.172 3.855 4.320 -0.488 0.000 0.216 247 A C 2.127 179.743 177.584 0.053 0.000 1.181 247 A CA 1.589 53.657 52.037 0.052 0.000 0.620 247 A CB -0.533 18.485 19.000 0.031 0.000 0.819 247 A HN 0.641 nan 8.150 nan 0.000 0.442 248 Q N -2.055 117.782 119.800 0.060 0.000 2.124 248 Q HA -0.123 3.924 4.340 -0.488 0.000 0.202 248 Q C 1.838 177.868 176.000 0.049 0.000 0.977 248 Q CA 1.541 57.370 55.803 0.044 0.000 0.850 248 Q CB -0.212 28.553 28.738 0.045 0.000 0.901 248 Q HN 0.727 nan 8.270 nan 0.000 0.429 249 F N 0.404 120.345 119.950 -0.016 0.000 2.234 249 F HA -0.030 4.199 4.527 -0.496 0.000 0.296 249 F C 2.099 177.901 175.800 0.004 0.000 1.089 249 F CA 0.933 58.927 58.000 -0.009 0.000 1.343 249 F CB -0.112 38.888 39.000 -0.001 0.000 1.040 249 F HN -0.005 nan 8.300 nan 0.000 0.498 250 A N -0.304 122.599 122.820 0.137 0.000 1.933 250 A HA -0.222 3.805 4.320 -0.488 0.000 0.218 250 A C 2.240 179.808 177.584 -0.026 0.000 1.175 250 A CA 1.740 53.816 52.037 0.066 0.000 0.628 250 A CB -0.798 18.245 19.000 0.072 0.000 0.814 250 A HN 0.507 nan 8.150 nan 0.000 0.444 251 Q N -0.635 119.143 119.800 -0.038 0.000 2.033 251 Q HA -0.049 3.998 4.340 -0.488 0.000 0.196 251 Q C 1.777 177.712 176.000 -0.109 0.000 0.970 251 Q CA 1.877 57.647 55.803 -0.056 0.000 0.828 251 Q CB -0.312 28.406 28.738 -0.034 0.000 0.895 251 Q HN 0.500 nan 8.270 nan 0.000 0.440 252 G N -0.926 107.773 108.800 -0.168 0.000 3.079 252 G HA2 0.374 4.041 3.960 -0.488 0.000 0.233 252 G HA3 0.374 4.041 3.960 -0.488 0.000 0.233 252 G C 0.703 175.395 174.900 -0.347 0.000 1.062 252 G CA 0.473 45.454 45.100 -0.198 0.000 0.809 252 G HN 0.704 nan 8.290 nan 0.000 0.535 253 G N 0.533 108.922 108.800 -0.685 0.000 2.574 253 G HA2 0.012 3.679 3.960 -0.488 0.000 0.282 253 G HA3 0.012 3.679 3.960 -0.488 0.000 0.282 253 G C 1.483 175.898 174.900 -0.807 0.000 1.257 253 G CA 1.074 45.428 45.100 -1.242 0.000 0.956 253 G HN 1.226 nan 8.290 nan 0.000 0.560 254 A N -0.832 121.795 122.820 -0.322 0.000 2.019 254 A HA -0.046 3.981 4.320 -0.488 0.000 0.219 254 A C 2.117 179.698 177.584 -0.005 0.000 1.164 254 A CA 2.415 54.497 52.037 0.075 0.000 0.644 254 A CB -0.438 18.693 19.000 0.217 0.000 0.805 254 A HN 0.669 nan 8.150 nan 0.000 0.449 255 N N 0.142 118.796 118.700 -0.076 0.000 2.457 255 N HA 0.046 4.493 4.740 -0.488 0.000 0.180 255 N C 1.096 176.566 175.510 -0.067 0.000 1.050 255 N CA 0.887 53.905 53.050 -0.054 0.000 0.906 255 N CB -0.275 38.177 38.487 -0.058 0.000 0.968 255 N HN 0.468 nan 8.380 nan 0.000 0.445 256 G N -0.272 108.461 108.800 -0.111 0.000 2.510 256 G HA2 0.340 4.006 3.960 -0.488 0.000 0.280 256 G HA3 0.340 4.006 3.960 -0.488 0.000 0.280 256 G C 1.062 175.928 174.900 -0.058 0.000 1.386 256 G CA -0.554 44.491 45.100 -0.091 0.000 1.047 256 G HN 0.073 nan 8.290 nan 0.000 0.527 257 L N -0.185 121.014 121.223 -0.039 0.000 2.131 257 L HA -0.048 3.999 4.340 -0.488 0.000 0.210 257 L C 2.619 179.480 176.870 -0.015 0.000 1.092 257 L CA 1.455 56.283 54.840 -0.020 0.000 0.759 257 L CB -0.171 41.881 42.059 -0.011 0.000 0.903 257 L HN 0.516 nan 8.230 nan 0.000 0.435 258 A N -0.527 122.298 122.820 0.008 0.000 2.545 258 A HA 0.441 4.468 4.320 -0.488 0.000 0.277 258 A C 1.006 178.598 177.584 0.013 0.000 1.301 258 A CA 0.188 52.246 52.037 0.035 0.000 0.935 258 A CB -0.401 18.684 19.000 0.141 0.000 1.093 258 A HN 0.288 nan 8.150 nan 0.000 0.519 259 G N -1.035 107.723 108.800 -0.069 0.000 2.494 259 G HA2 0.473 4.140 3.960 -0.488 0.000 0.270 259 G HA3 0.473 4.140 3.960 -0.488 0.000 0.270 259 G C -0.326 174.302 174.900 -0.453 0.000 1.423 259 G CA -0.241 44.780 45.100 -0.132 0.000 1.055 259 G HN 0.216 nan 8.290 nan 0.000 0.536 260 Y N 0.000 120.380 120.300 0.133 0.000 2.660 260 Y HA 0.000 4.245 4.550 -0.508 0.000 0.201 260 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 260 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 260 Y HN 0.000 nan 8.280 nan 0.000 0.758