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 1gil_1_A DATA FIRST_RESID 34 DATA SEQUENCE VKLLLLGAGE SGKSTIVKQM KIIHEAGYSE EECKQYKAVV YSNTIQSIIA DATA SEQUENCE IIRAMGRLKI DFGDAARADD ARQLFVLAGA AEEGFMTAEL AGVIKRLWKD DATA SEQUENCE SGVQACFNRS REYQLNDSAA YYLNDLDRIA QPNYIPTQQD VLRTRVKTTG DATA SEQUENCE IVETHFTFKD LHFKMFDVGG LRSERKKWIH CFEGVTAIIF CVALSDYDLV DATA SEQUENCE LAEDEEMNRM HESMKLFDSI CNNKWFTDTS IILFLNKKDL FEEKIKKSPL DATA SEQUENCE TICYPEYAGS NTYEEAAAYI QCQFEDLNKR KDTKEIYTHF TCATDTKNVQ DATA SEQUENCE FVFDAVTDVI 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 34 V HA 0.000 nan 4.120 nan 0.000 0.244 34 V C 0.000 175.963 176.094 -0.219 0.000 1.182 34 V CA 0.000 62.080 62.300 -0.367 0.000 1.235 34 V CB 0.000 31.406 31.823 -0.696 0.000 1.184 35 K N 4.933 125.293 120.400 -0.067 0.000 2.265 35 K HA 0.807 5.129 4.320 0.003 0.000 0.267 35 K C -1.340 175.330 176.600 0.117 0.000 0.994 35 K CA -0.599 55.728 56.287 0.067 0.000 0.860 35 K CB 1.161 33.699 32.500 0.064 0.000 1.099 35 K HN 0.704 nan 8.250 nan 0.000 0.448 36 L N 5.022 126.373 121.223 0.214 0.000 2.329 36 L HA 0.511 4.853 4.340 0.003 0.000 0.279 36 L C -0.948 176.047 176.870 0.208 0.000 1.014 36 L CA -1.311 53.645 54.840 0.193 0.000 0.814 36 L CB 1.544 43.756 42.059 0.255 0.000 1.257 36 L HN 0.511 nan 8.230 nan 0.000 0.424 37 L N 4.068 125.343 121.223 0.085 0.000 2.356 37 L HA 0.546 4.888 4.340 0.003 0.000 0.277 37 L C -0.998 175.831 176.870 -0.069 0.000 0.996 37 L CA -0.170 54.696 54.840 0.044 0.000 0.822 37 L CB 1.721 43.767 42.059 -0.021 0.000 1.256 37 L HN 0.421 nan 8.230 nan 0.000 0.413 38 L N 6.347 127.519 121.223 -0.086 0.000 2.257 38 L HA 0.543 4.885 4.340 0.003 0.000 0.290 38 L C -0.618 176.058 176.870 -0.324 0.000 1.044 38 L CA -0.141 54.591 54.840 -0.179 0.000 0.810 38 L CB 0.967 42.954 42.059 -0.120 0.000 1.193 38 L HN 0.537 nan 8.230 nan 0.000 0.425 39 L N 2.602 123.558 121.223 -0.444 0.000 2.283 39 L HA 1.003 5.345 4.340 0.003 0.000 0.259 39 L C 0.189 176.514 176.870 -0.908 0.000 1.027 39 L CA -0.822 53.577 54.840 -0.735 0.000 0.828 39 L CB 2.243 43.860 42.059 -0.736 0.000 1.380 39 L HN 0.695 nan 8.230 nan 0.000 0.425 40 G N -0.147 108.204 108.800 -0.749 0.000 2.353 40 G HA2 0.418 4.379 3.960 0.003 0.000 0.308 40 G HA3 0.418 4.379 3.960 0.003 0.000 0.308 40 G C -1.337 173.612 174.900 0.081 0.000 1.418 40 G CA -0.237 44.481 45.100 -0.636 0.000 0.966 40 G HN 0.830 nan 8.290 nan 0.000 0.638 41 A N -0.580 122.328 122.820 0.147 0.000 2.325 41 A HA 0.767 5.089 4.320 0.003 0.000 0.260 41 A C 1.377 179.041 177.584 0.133 0.000 1.133 41 A CA 0.806 52.964 52.037 0.201 0.000 0.801 41 A CB -0.259 18.855 19.000 0.190 0.000 1.092 41 A HN 2.360 nan 8.150 nan 0.000 0.504 42 G N -1.752 107.119 108.800 0.117 0.000 2.441 42 G HA2 0.427 4.389 3.960 0.003 0.000 0.243 42 G HA3 0.427 4.389 3.960 0.003 0.000 0.243 42 G C 0.131 175.069 174.900 0.063 0.000 1.281 42 G CA 0.527 45.681 45.100 0.089 0.000 0.854 42 G HN 0.937 nan 8.290 nan 0.000 0.560 43 E N -0.376 119.854 120.200 0.051 0.000 2.868 43 E HA -0.273 4.078 4.350 0.003 0.000 0.278 43 E C 1.627 178.242 176.600 0.026 0.000 1.009 43 E CA 0.746 57.168 56.400 0.036 0.000 0.856 43 E CB -1.306 28.416 29.700 0.037 0.000 1.428 43 E HN 0.656 nan 8.360 nan 0.000 0.423 44 S N -1.665 114.045 115.700 0.016 0.000 2.558 44 S HA 0.307 4.779 4.470 0.003 0.000 0.217 44 S C 1.539 176.135 174.600 -0.006 0.000 0.975 44 S CA 0.495 58.695 58.200 0.000 0.000 0.912 44 S CB 1.096 64.280 63.200 -0.028 0.000 0.776 44 S HN 0.831 nan 8.310 nan 0.000 0.526 45 G N 1.436 110.233 108.800 -0.005 0.000 2.192 45 G HA2 -0.228 3.734 3.960 0.003 0.000 0.193 45 G HA3 -0.228 3.734 3.960 0.003 0.000 0.193 45 G C 0.780 175.676 174.900 -0.006 0.000 0.999 45 G CA 0.151 45.250 45.100 -0.002 0.000 0.659 45 G HN 0.441 nan 8.290 nan 0.000 0.503 46 K N 0.742 121.126 120.400 -0.026 0.000 2.020 46 K HA -0.072 4.250 4.320 0.003 0.000 0.212 46 K C 2.548 179.133 176.600 -0.025 0.000 1.050 46 K CA 1.826 58.088 56.287 -0.042 0.000 0.929 46 K CB -0.289 32.170 32.500 -0.068 0.000 0.714 46 K HN 0.320 nan 8.250 nan 0.000 0.443 47 S N 0.393 116.087 115.700 -0.010 0.000 2.423 47 S HA -0.076 4.396 4.470 0.003 0.000 0.231 47 S C 1.925 176.514 174.600 -0.019 0.000 1.014 47 S CA 1.370 59.569 58.200 -0.002 0.000 0.965 47 S CB -0.181 63.031 63.200 0.019 0.000 0.785 47 S HN 0.344 nan 8.310 nan 0.000 0.495 48 T N 2.669 117.204 114.554 -0.031 0.000 2.821 48 T HA 0.060 4.412 4.350 0.003 0.000 0.267 48 T C 1.667 176.329 174.700 -0.064 0.000 1.046 48 T CA 0.676 62.743 62.100 -0.056 0.000 1.139 48 T CB -0.187 68.644 68.868 -0.061 0.000 0.871 48 T HN 0.245 nan 8.240 nan 0.000 0.454 49 I N 1.397 121.940 120.570 -0.045 0.000 2.286 49 I HA -0.102 4.070 4.170 0.003 0.000 0.248 49 I C 2.515 178.551 176.117 -0.135 0.000 1.115 49 I CA 0.999 62.261 61.300 -0.063 0.000 1.392 49 I CB -1.329 36.673 38.000 0.003 0.000 1.065 49 I HN 0.137 nan 8.210 nan 0.000 0.418 50 V N 1.090 120.948 119.914 -0.093 0.000 2.343 50 V HA -0.269 3.853 4.120 0.003 0.000 0.247 50 V C 2.486 178.518 176.094 -0.103 0.000 1.051 50 V CA 1.622 63.865 62.300 -0.094 0.000 1.036 50 V CB -0.812 30.996 31.823 -0.024 0.000 0.654 50 V HN 0.400 nan 8.190 nan 0.000 0.451 51 K N -0.420 119.950 120.400 -0.049 0.000 2.057 51 K HA -0.195 4.127 4.320 0.003 0.000 0.207 51 K C 2.330 178.886 176.600 -0.072 0.000 1.049 51 K CA 1.259 57.563 56.287 0.028 0.000 0.931 51 K CB -0.266 32.246 32.500 0.019 0.000 0.714 51 K HN 0.418 nan 8.250 nan 0.000 0.440 52 Q N 0.170 119.873 119.800 -0.160 0.000 2.152 52 Q HA -0.141 4.201 4.340 0.003 0.000 0.206 52 Q C 2.079 177.819 176.000 -0.432 0.000 0.985 52 Q CA 1.248 56.900 55.803 -0.252 0.000 0.863 52 Q CB -0.179 28.414 28.738 -0.241 0.000 0.904 52 Q HN 0.370 nan 8.270 nan 0.000 0.422 53 M N 0.352 119.633 119.600 -0.531 0.000 2.149 53 M HA -0.160 4.322 4.480 0.003 0.000 0.261 53 M C 2.069 178.001 176.300 -0.614 0.000 1.064 53 M CA 1.342 56.161 55.300 -0.803 0.000 1.102 53 M CB -0.871 31.126 32.600 -1.005 0.000 1.369 53 M HN 0.045 nan 8.290 nan 0.000 0.408 54 K N 1.068 121.220 120.400 -0.412 0.000 2.026 54 K HA -0.038 4.284 4.320 0.003 0.000 0.208 54 K C 1.757 178.136 176.600 -0.368 0.000 1.048 54 K CA 1.285 57.352 56.287 -0.367 0.000 0.929 54 K CB -0.268 31.959 32.500 -0.454 0.000 0.713 54 K HN 0.294 nan 8.250 nan 0.000 0.439 55 I N 0.196 120.569 120.570 -0.328 0.000 2.315 55 I HA -0.210 3.961 4.170 0.003 0.000 0.248 55 I C 2.028 177.963 176.117 -0.303 0.000 1.117 55 I CA 1.109 62.255 61.300 -0.256 0.000 1.404 55 I CB -0.147 37.758 38.000 -0.157 0.000 1.071 55 I HN 0.160 nan 8.210 nan 0.000 0.419 56 I N -0.374 119.917 120.570 -0.464 0.000 2.429 56 I HA -0.159 4.013 4.170 0.003 0.000 0.247 56 I C 2.060 177.815 176.117 -0.602 0.000 1.099 56 I CA 1.097 62.046 61.300 -0.584 0.000 1.422 56 I CB -0.288 37.215 38.000 -0.829 0.000 1.112 56 I HN 0.176 nan 8.210 nan 0.000 0.430 57 H N -0.238 118.601 119.070 -0.386 0.000 2.563 57 H HA 0.146 4.703 4.556 0.002 0.000 0.264 57 H C 1.049 176.290 175.328 -0.146 0.000 0.957 57 H CA 0.142 56.023 56.048 -0.278 0.000 1.173 57 H CB 0.505 30.057 29.762 -0.349 0.000 1.420 57 H HN 0.225 nan 8.280 nan 0.000 0.551 58 E N 0.219 120.347 120.200 -0.121 0.000 3.846 58 E HA 0.516 4.868 4.350 0.003 0.000 0.262 58 E C 0.355 176.885 176.600 -0.117 0.000 0.786 58 E CA -0.209 56.138 56.400 -0.089 0.000 1.620 58 E CB 0.075 29.704 29.700 -0.118 0.000 1.928 58 E HN 0.096 nan 8.360 nan 0.000 0.410 59 A N 0.018 122.756 122.820 -0.137 0.000 2.594 59 A HA 0.550 4.871 4.320 0.003 0.000 0.292 59 A C 0.571 178.075 177.584 -0.134 0.000 1.026 59 A CA 0.606 52.574 52.037 -0.115 0.000 0.983 59 A CB -0.004 18.952 19.000 -0.074 0.000 1.233 59 A HN 0.602 nan 8.150 nan 0.000 0.519 60 G N -0.774 107.902 108.800 -0.206 0.000 2.760 60 G HA2 -0.129 3.833 3.960 0.003 0.000 0.246 60 G HA3 -0.129 3.833 3.960 0.003 0.000 0.246 60 G C -0.583 174.146 174.900 -0.285 0.000 1.359 60 G CA -0.543 44.437 45.100 -0.201 0.000 0.861 60 G HN 0.551 nan 8.290 nan 0.000 0.541 61 Y N 1.325 121.578 120.300 -0.079 0.000 2.319 61 Y HA 0.480 5.032 4.550 0.004 0.000 0.328 61 Y C 1.566 177.440 175.900 -0.044 0.000 1.133 61 Y CA 0.352 58.419 58.100 -0.056 0.000 1.265 61 Y CB 1.227 39.644 38.460 -0.071 0.000 1.218 61 Y HN 0.918 nan 8.280 nan 0.000 0.508 62 S N 0.998 116.741 115.700 0.071 0.000 2.634 62 S HA 0.063 4.535 4.470 0.003 0.000 0.261 62 S C 1.239 175.867 174.600 0.047 0.000 1.271 62 S CA -0.340 57.881 58.200 0.034 0.000 0.985 62 S CB 0.975 64.182 63.200 0.011 0.000 0.968 62 S HN 0.862 nan 8.310 nan 0.000 0.568 63 E N 0.329 120.537 120.200 0.013 0.000 2.110 63 E HA -0.189 4.163 4.350 0.003 0.000 0.193 63 E C 1.517 178.112 176.600 -0.008 0.000 0.988 63 E CA 1.358 57.753 56.400 -0.008 0.000 0.804 63 E CB -0.179 29.509 29.700 -0.020 0.000 0.745 63 E HN 0.758 nan 8.360 nan 0.000 0.458 64 E N 0.726 120.928 120.200 0.003 0.000 2.072 64 E HA -0.162 4.189 4.350 0.003 0.000 0.191 64 E C 1.861 178.473 176.600 0.020 0.000 0.985 64 E CA 1.399 57.798 56.400 -0.002 0.000 0.801 64 E CB -0.011 29.687 29.700 -0.002 0.000 0.750 64 E HN 0.349 nan 8.360 nan 0.000 0.452 65 E N -0.342 119.903 120.200 0.074 0.000 2.106 65 E HA -0.144 4.208 4.350 0.003 0.000 0.192 65 E C 1.995 178.712 176.600 0.195 0.000 0.984 65 E CA 0.993 57.492 56.400 0.165 0.000 0.806 65 E CB -0.132 29.750 29.700 0.303 0.000 0.750 65 E HN 0.252 nan 8.360 nan 0.000 0.458 66 C N 1.030 120.397 119.300 0.113 0.000 2.429 66 C HA -0.088 4.374 4.460 0.003 0.000 0.277 66 C C 2.322 177.296 174.990 -0.028 0.000 1.262 66 C CA 0.644 59.679 59.018 0.029 0.000 1.733 66 C CB -0.527 27.183 27.740 -0.049 0.000 2.010 66 C HN 0.372 nan 8.230 nan 0.000 0.483 67 K N 0.126 120.485 120.400 -0.069 0.000 2.280 67 K HA -0.151 4.170 4.320 0.003 0.000 0.202 67 K C 2.141 178.665 176.600 -0.127 0.000 1.047 67 K CA 0.884 57.095 56.287 -0.127 0.000 0.942 67 K CB -0.135 32.298 32.500 -0.112 0.000 0.739 67 K HN 0.454 nan 8.250 nan 0.000 0.457 68 Q N -0.493 119.251 119.800 -0.094 0.000 2.224 68 Q HA -0.104 4.238 4.340 0.003 0.000 0.203 68 Q C 1.285 177.111 176.000 -0.290 0.000 0.970 68 Q CA 1.464 57.155 55.803 -0.187 0.000 0.865 68 Q CB -0.028 28.582 28.738 -0.212 0.000 0.922 68 Q HN 0.478 nan 8.270 nan 0.000 0.445 69 Y N 0.033 120.232 120.300 -0.168 0.000 2.511 69 Y HA 0.024 4.576 4.550 0.003 0.000 0.279 69 Y C 2.155 177.920 175.900 -0.225 0.000 1.157 69 Y CA 0.335 58.327 58.100 -0.180 0.000 1.300 69 Y CB 0.174 38.517 38.460 -0.194 0.000 1.052 69 Y HN 0.015 nan 8.280 nan 0.000 0.529 70 K N 0.995 121.292 120.400 -0.173 0.000 2.044 70 K HA -0.239 4.083 4.320 0.003 0.000 0.210 70 K C 2.229 178.562 176.600 -0.445 0.000 1.049 70 K CA 1.589 57.667 56.287 -0.348 0.000 0.927 70 K CB -0.259 32.015 32.500 -0.377 0.000 0.713 70 K HN 0.246 nan 8.250 nan 0.000 0.443 71 A N 0.170 122.824 122.820 -0.275 0.000 2.015 71 A HA -0.050 4.272 4.320 0.003 0.000 0.219 71 A C 2.139 179.662 177.584 -0.101 0.000 1.163 71 A CA 1.435 53.374 52.037 -0.163 0.000 0.646 71 A CB -0.338 18.595 19.000 -0.112 0.000 0.806 71 A HN 0.180 nan 8.150 nan 0.000 0.448 72 V N -0.689 119.158 119.914 -0.111 0.000 2.323 72 V HA -0.180 3.942 4.120 0.003 0.000 0.244 72 V C 2.499 178.541 176.094 -0.087 0.000 1.041 72 V CA 1.661 63.930 62.300 -0.052 0.000 1.025 72 V CB -0.975 30.854 31.823 0.009 0.000 0.656 72 V HN 0.327 nan 8.190 nan 0.000 0.451 73 V N -0.566 119.248 119.914 -0.167 0.000 2.219 73 V HA -0.307 3.815 4.120 0.003 0.000 0.248 73 V C 2.382 178.290 176.094 -0.310 0.000 1.053 73 V CA 2.374 64.441 62.300 -0.389 0.000 1.009 73 V CB -0.846 30.789 31.823 -0.312 0.000 0.636 73 V HN 0.470 nan 8.190 nan 0.000 0.445 74 Y N 0.235 120.413 120.300 -0.203 0.000 2.207 74 Y HA -0.211 4.341 4.550 0.003 0.000 0.287 74 Y C 2.957 178.776 175.900 -0.136 0.000 1.156 74 Y CA 1.337 59.337 58.100 -0.168 0.000 1.182 74 Y CB -1.342 37.062 38.460 -0.094 0.000 0.979 74 Y HN 0.240 nan 8.280 nan 0.000 0.521 75 S N -0.145 115.593 115.700 0.062 0.000 2.356 75 S HA -0.196 4.275 4.470 0.003 0.000 0.223 75 S C 1.928 176.532 174.600 0.006 0.000 1.032 75 S CA 1.505 59.723 58.200 0.030 0.000 1.005 75 S CB -0.472 62.740 63.200 0.021 0.000 0.867 75 S HN 0.614 nan 8.310 nan 0.000 0.449 76 N N -0.309 118.378 118.700 -0.022 0.000 2.104 76 N HA -0.110 4.632 4.740 0.003 0.000 0.190 76 N C 1.642 177.161 175.510 0.015 0.000 1.024 76 N CA 1.807 54.868 53.050 0.019 0.000 0.853 76 N CB -0.234 38.288 38.487 0.058 0.000 1.008 76 N HN 0.415 nan 8.380 nan 0.000 0.424 77 T N 1.074 115.580 114.554 -0.080 0.000 2.737 77 T HA -0.061 4.291 4.350 0.003 0.000 0.265 77 T C 1.860 176.522 174.700 -0.063 0.000 1.038 77 T CA 0.773 62.830 62.100 -0.073 0.000 1.144 77 T CB -0.130 68.654 68.868 -0.139 0.000 0.866 77 T HN 0.088 nan 8.240 nan 0.000 0.434 78 I N 1.259 121.796 120.570 -0.054 0.000 2.315 78 I HA -0.080 4.091 4.170 0.003 0.000 0.248 78 I C 2.575 178.675 176.117 -0.028 0.000 1.117 78 I CA 1.066 62.329 61.300 -0.062 0.000 1.404 78 I CB -0.652 37.313 38.000 -0.059 0.000 1.071 78 I HN 0.102 nan 8.210 nan 0.000 0.419 79 Q N -0.057 119.749 119.800 0.009 0.000 2.119 79 Q HA -0.084 4.258 4.340 0.003 0.000 0.201 79 Q C 2.448 178.485 176.000 0.062 0.000 0.972 79 Q CA 1.502 57.331 55.803 0.043 0.000 0.847 79 Q CB -0.374 28.399 28.738 0.059 0.000 0.903 79 Q HN 0.462 nan 8.270 nan 0.000 0.433 80 S N 0.874 116.606 115.700 0.054 0.000 2.368 80 S HA -0.105 4.367 4.470 0.003 0.000 0.224 80 S C 1.888 176.537 174.600 0.082 0.000 1.029 80 S CA 0.703 58.952 58.200 0.082 0.000 0.988 80 S CB -0.156 63.079 63.200 0.058 0.000 0.838 80 S HN 0.236 nan 8.310 nan 0.000 0.462 81 I N 2.050 122.630 120.570 0.015 0.000 2.252 81 I HA -0.062 4.109 4.170 0.003 0.000 0.245 81 I C 1.850 178.000 176.117 0.055 0.000 1.102 81 I CA 0.978 62.297 61.300 0.032 0.000 1.385 81 I CB -0.366 37.615 38.000 -0.032 0.000 1.064 81 I HN 0.234 nan 8.210 nan 0.000 0.414 82 I N 0.270 120.853 120.570 0.021 0.000 2.179 82 I HA -0.320 3.852 4.170 0.003 0.000 0.242 82 I C 2.554 178.732 176.117 0.102 0.000 1.088 82 I CA 1.394 62.724 61.300 0.050 0.000 1.357 82 I CB -0.566 37.465 38.000 0.053 0.000 1.051 82 I HN 0.277 nan 8.210 nan 0.000 0.409 83 A N 0.918 123.804 122.820 0.111 0.000 1.940 83 A HA -0.190 4.132 4.320 0.003 0.000 0.219 83 A C 2.248 179.862 177.584 0.050 0.000 1.176 83 A CA 1.556 53.666 52.037 0.121 0.000 0.631 83 A CB -0.805 18.318 19.000 0.204 0.000 0.814 83 A HN 0.416 nan 8.150 nan 0.000 0.446 84 I N -0.609 120.038 120.570 0.129 0.000 2.202 84 I HA -0.234 3.938 4.170 0.003 0.000 0.242 84 I C 2.278 178.378 176.117 -0.028 0.000 1.091 84 I CA 1.278 62.634 61.300 0.093 0.000 1.368 84 I CB -0.354 37.821 38.000 0.292 0.000 1.058 84 I HN 0.273 nan 8.210 nan 0.000 0.410 85 I N 0.545 121.143 120.570 0.047 0.000 2.226 85 I HA -0.268 3.904 4.170 0.003 0.000 0.245 85 I C 2.741 178.858 176.117 -0.001 0.000 1.100 85 I CA 1.356 62.684 61.300 0.046 0.000 1.374 85 I CB -0.383 37.715 38.000 0.163 0.000 1.057 85 I HN 0.141 nan 8.210 nan 0.000 0.413 86 R N 0.810 121.315 120.500 0.009 0.000 2.083 86 R HA -0.165 4.176 4.340 0.003 0.000 0.237 86 R C 2.457 178.686 176.300 -0.120 0.000 1.137 86 R CA 1.583 57.671 56.100 -0.020 0.000 0.951 86 R CB -0.654 29.645 30.300 -0.000 0.000 0.851 86 R HN 0.372 nan 8.270 nan 0.000 0.434 87 A N 1.358 124.018 122.820 -0.266 0.000 1.908 87 A HA -0.175 4.147 4.320 0.003 0.000 0.218 87 A C 2.214 179.643 177.584 -0.258 0.000 1.181 87 A CA 1.478 53.270 52.037 -0.408 0.000 0.627 87 A CB -0.490 17.868 19.000 -1.070 0.000 0.818 87 A HN 0.213 nan 8.150 nan 0.000 0.445 88 M N -0.582 118.886 119.600 -0.220 0.000 2.202 88 M HA -0.146 4.335 4.480 0.003 0.000 0.262 88 M C 2.173 178.384 176.300 -0.148 0.000 1.063 88 M CA 1.400 56.587 55.300 -0.189 0.000 1.097 88 M CB -0.471 31.968 32.600 -0.268 0.000 1.382 88 M HN 0.532 nan 8.290 nan 0.000 0.413 89 G N 0.037 108.766 108.800 -0.118 0.000 2.395 89 G HA2 -0.121 3.841 3.960 0.003 0.000 0.214 89 G HA3 -0.121 3.841 3.960 0.003 0.000 0.214 89 G C 1.609 176.471 174.900 -0.064 0.000 1.177 89 G CA 0.190 45.244 45.100 -0.076 0.000 0.794 89 G HN 0.365 nan 8.290 nan 0.000 0.532 90 R N -0.065 120.392 120.500 -0.072 0.000 2.081 90 R HA 0.091 4.433 4.340 0.003 0.000 0.235 90 R C 2.141 178.414 176.300 -0.046 0.000 1.131 90 R CA 0.810 56.878 56.100 -0.053 0.000 0.960 90 R CB -0.401 29.866 30.300 -0.056 0.000 0.856 90 R HN 0.308 nan 8.270 nan 0.000 0.436 91 L N 1.052 122.237 121.223 -0.062 0.000 2.612 91 L HA 0.102 4.443 4.340 0.003 0.000 0.230 91 L C -0.157 176.689 176.870 -0.041 0.000 1.140 91 L CA -0.099 54.717 54.840 -0.040 0.000 0.896 91 L CB 0.037 42.074 42.059 -0.036 0.000 1.065 91 L HN 0.043 nan 8.230 nan 0.000 0.447 92 K N 1.193 121.563 120.400 -0.050 0.000 3.419 92 K HA -0.154 4.168 4.320 0.003 0.000 0.272 92 K C -0.535 176.032 176.600 -0.056 0.000 0.973 92 K CA 0.877 57.136 56.287 -0.046 0.000 0.749 92 K CB -1.968 30.516 32.500 -0.027 0.000 1.403 92 K HN 0.357 nan 8.250 nan 0.000 0.456 93 I N 1.061 121.577 120.570 -0.090 0.000 2.378 93 I HA 0.207 4.379 4.170 0.003 0.000 0.291 93 I C 0.652 176.671 176.117 -0.163 0.000 0.992 93 I CA -0.774 60.464 61.300 -0.103 0.000 1.154 93 I CB 1.555 39.493 38.000 -0.104 0.000 1.315 93 I HN -0.016 nan 8.210 nan 0.000 0.448 94 D N 4.805 125.136 120.400 -0.115 0.000 2.312 94 D HA 0.328 4.970 4.640 0.003 0.000 0.248 94 D C -0.280 175.947 176.300 -0.122 0.000 1.086 94 D CA -0.129 53.808 54.000 -0.105 0.000 0.948 94 D CB 1.273 42.072 40.800 -0.001 0.000 1.162 94 D HN 0.062 nan 8.370 nan 0.000 0.446 95 F N 0.120 120.081 119.950 0.018 0.000 2.444 95 F HA 0.218 4.746 4.527 0.003 0.000 0.331 95 F C 1.852 177.658 175.800 0.011 0.000 1.167 95 F CA 0.010 58.021 58.000 0.018 0.000 1.262 95 F CB 0.591 39.603 39.000 0.020 0.000 1.196 95 F HN 0.384 nan 8.300 nan 0.000 0.583 96 G N -0.138 108.797 108.800 0.226 0.000 2.395 96 G HA2 -0.113 3.849 3.960 0.003 0.000 0.214 96 G HA3 -0.113 3.849 3.960 0.003 0.000 0.214 96 G C -0.259 174.703 174.900 0.103 0.000 1.177 96 G CA 0.535 45.705 45.100 0.117 0.000 0.794 96 G HN 0.527 nan 8.290 nan 0.000 0.532 97 D N -0.621 119.841 120.400 0.103 0.000 2.308 97 D HA 0.565 5.206 4.640 0.003 0.000 0.242 97 D C 1.256 177.570 176.300 0.024 0.000 1.059 97 D CA -0.109 53.918 54.000 0.045 0.000 0.830 97 D CB 1.619 42.423 40.800 0.007 0.000 1.161 97 D HN 0.041 nan 8.370 nan 0.000 0.494 98 A N 3.693 126.528 122.820 0.025 0.000 2.032 98 A HA -0.106 4.216 4.320 0.003 0.000 0.221 98 A C 1.991 179.530 177.584 -0.076 0.000 1.165 98 A CA 1.999 54.039 52.037 0.006 0.000 0.645 98 A CB -0.649 18.362 19.000 0.018 0.000 0.807 98 A HN 0.673 nan 8.150 nan 0.000 0.453 99 A N -0.722 122.049 122.820 -0.082 0.000 2.172 99 A HA -0.093 4.229 4.320 0.003 0.000 0.216 99 A C 2.023 179.490 177.584 -0.195 0.000 1.154 99 A CA 1.005 52.978 52.037 -0.107 0.000 0.701 99 A CB -0.379 18.577 19.000 -0.073 0.000 0.789 99 A HN 0.427 nan 8.150 nan 0.000 0.465 100 R N -0.297 120.008 120.500 -0.325 0.000 2.148 100 R HA -0.013 4.328 4.340 0.003 0.000 0.227 100 R C 2.224 178.063 176.300 -0.768 0.000 1.103 100 R CA 1.142 56.891 56.100 -0.585 0.000 0.983 100 R CB -0.994 28.777 30.300 -0.881 0.000 0.874 100 R HN 0.522 nan 8.270 nan 0.000 0.451 101 A N 1.598 124.045 122.820 -0.623 0.000 2.019 101 A HA -0.162 4.160 4.320 0.003 0.000 0.219 101 A C 1.597 179.089 177.584 -0.153 0.000 1.164 101 A CA 1.603 53.441 52.037 -0.331 0.000 0.644 101 A CB -0.199 18.745 19.000 -0.093 0.000 0.805 101 A HN 0.254 nan 8.150 nan 0.000 0.449 102 D N -0.310 120.003 120.400 -0.145 0.000 2.213 102 D HA -0.087 4.554 4.640 0.003 0.000 0.205 102 D C 0.820 177.075 176.300 -0.076 0.000 0.961 102 D CA 0.971 54.925 54.000 -0.076 0.000 0.853 102 D CB -0.252 40.510 40.800 -0.063 0.000 0.967 102 D HN 0.340 nan 8.370 nan 0.000 0.496 103 D N 1.432 121.755 120.400 -0.128 0.000 2.144 103 D HA -0.074 4.568 4.640 0.003 0.000 0.200 103 D C 2.082 178.336 176.300 -0.077 0.000 0.978 103 D CA 0.688 54.626 54.000 -0.104 0.000 0.833 103 D CB -0.165 40.559 40.800 -0.128 0.000 0.961 103 D HN 0.081 nan 8.370 nan 0.000 0.470 104 A N 0.562 123.329 122.820 -0.089 0.000 2.067 104 A HA -0.137 4.185 4.320 0.003 0.000 0.219 104 A C 2.146 179.830 177.584 0.167 0.000 1.158 104 A CA 0.857 52.922 52.037 0.047 0.000 0.661 104 A CB -0.246 18.854 19.000 0.166 0.000 0.801 104 A HN 0.061 nan 8.150 nan 0.000 0.452 105 R N -1.172 119.394 120.500 0.108 0.000 2.055 105 R HA -0.057 4.284 4.340 0.003 0.000 0.226 105 R C 2.206 178.585 176.300 0.131 0.000 1.135 105 R CA 1.103 57.294 56.100 0.151 0.000 0.959 105 R CB -0.217 30.124 30.300 0.068 0.000 0.854 105 R HN 0.434 nan 8.270 nan 0.000 0.431 106 Q N 0.841 120.668 119.800 0.044 0.000 2.181 106 Q HA -0.172 4.170 4.340 0.003 0.000 0.205 106 Q C 2.089 178.081 176.000 -0.013 0.000 0.980 106 Q CA 1.010 56.821 55.803 0.013 0.000 0.862 106 Q CB -0.413 28.314 28.738 -0.019 0.000 0.905 106 Q HN 0.210 nan 8.270 nan 0.000 0.429 107 L N -0.180 121.002 121.223 -0.067 0.000 2.013 107 L HA -0.180 4.162 4.340 0.003 0.000 0.212 107 L C 1.933 178.664 176.870 -0.231 0.000 1.073 107 L CA 1.839 56.556 54.840 -0.204 0.000 0.753 107 L CB -0.751 41.096 42.059 -0.354 0.000 0.890 107 L HN 0.039 nan 8.230 nan 0.000 0.432 108 F N -1.292 118.661 119.950 0.005 0.000 2.259 108 F HA -0.084 4.445 4.527 0.003 0.000 0.298 108 F C 2.339 178.139 175.800 0.000 0.000 1.088 108 F CA 1.252 59.256 58.000 0.007 0.000 1.358 108 F CB -0.884 38.124 39.000 0.013 0.000 1.040 108 F HN -0.096 nan 8.300 nan 0.000 0.505 109 V N 0.051 120.057 119.914 0.153 0.000 2.427 109 V HA -0.243 3.878 4.120 0.003 0.000 0.248 109 V C 2.153 178.269 176.094 0.037 0.000 1.051 109 V CA 1.587 63.935 62.300 0.080 0.000 1.048 109 V CB -0.546 31.307 31.823 0.050 0.000 0.666 109 V HN 0.305 nan 8.190 nan 0.000 0.456 110 L N -0.263 120.964 121.223 0.007 0.000 2.307 110 L HA 0.138 4.480 4.340 0.003 0.000 0.211 110 L C 2.696 179.547 176.870 -0.031 0.000 1.099 110 L CA 0.848 55.674 54.840 -0.024 0.000 0.816 110 L CB -0.814 41.216 42.059 -0.048 0.000 0.952 110 L HN 0.277 nan 8.230 nan 0.000 0.455 111 A N 1.178 123.974 122.820 -0.040 0.000 1.954 111 A HA -0.285 4.037 4.320 0.003 0.000 0.222 111 A C 2.361 179.945 177.584 -0.000 0.000 1.199 111 A CA 2.211 54.221 52.037 -0.044 0.000 0.657 111 A CB -1.478 17.489 19.000 -0.055 0.000 0.823 111 A HN 0.464 nan 8.150 nan 0.000 0.463 112 G N -1.213 107.603 108.800 0.027 0.000 2.479 112 G HA2 0.025 3.986 3.960 0.003 0.000 0.220 112 G HA3 0.025 3.986 3.960 0.003 0.000 0.220 112 G C 1.571 176.505 174.900 0.057 0.000 1.115 112 G CA 1.355 46.480 45.100 0.043 0.000 0.757 112 G HN 0.922 nan 8.290 nan 0.000 0.560 113 A N 0.992 123.841 122.820 0.048 0.000 1.929 113 A HA 0.409 4.731 4.320 0.003 0.000 0.216 113 A C 2.796 180.487 177.584 0.179 0.000 1.176 113 A CA 1.788 53.887 52.037 0.103 0.000 0.628 113 A CB -0.634 18.392 19.000 0.043 0.000 0.816 113 A HN 0.675 nan 8.150 nan 0.000 0.444 114 A N 0.318 123.182 122.820 0.072 0.000 1.883 114 A HA -0.237 4.085 4.320 0.003 0.000 0.217 114 A C 1.846 179.522 177.584 0.154 0.000 1.186 114 A CA 1.797 53.867 52.037 0.055 0.000 0.624 114 A CB -0.670 18.300 19.000 -0.050 0.000 0.822 114 A HN 0.636 nan 8.150 nan 0.000 0.444 115 E N -0.094 120.172 120.200 0.109 0.000 2.130 115 E HA -0.194 4.158 4.350 0.003 0.000 0.196 115 E C 1.065 177.725 176.600 0.101 0.000 0.998 115 E CA 1.220 57.675 56.400 0.093 0.000 0.806 115 E CB -0.135 29.609 29.700 0.073 0.000 0.738 115 E HN 0.569 nan 8.360 nan 0.000 0.459 116 E N -0.305 119.993 120.200 0.163 0.000 2.416 116 E HA 0.060 4.411 4.350 0.003 0.000 0.189 116 E C 0.763 177.367 176.600 0.008 0.000 1.091 116 E CA 0.507 57.019 56.400 0.188 0.000 0.889 116 E CB 0.293 30.226 29.700 0.387 0.000 1.015 116 E HN 0.357 nan 8.360 nan 0.000 0.479 117 G N 1.286 110.105 108.800 0.032 0.000 2.256 117 G HA2 -0.276 3.686 3.960 0.003 0.000 0.272 117 G HA3 -0.276 3.686 3.960 0.003 0.000 0.272 117 G C -0.390 174.388 174.900 -0.204 0.000 1.076 117 G CA -0.073 44.984 45.100 -0.070 0.000 0.882 117 G HN 0.177 nan 8.290 nan 0.000 0.497 118 F N -1.181 118.925 119.950 0.261 0.000 2.547 118 F HA 0.752 5.281 4.527 0.003 0.000 0.316 118 F C 0.211 175.897 175.800 -0.190 0.000 1.121 118 F CA -1.168 56.888 58.000 0.093 0.000 0.911 118 F CB 2.415 41.435 39.000 0.033 0.000 1.179 118 F HN 0.081 nan 8.300 nan 0.000 0.443 119 M N 3.966 123.499 119.600 -0.112 0.000 2.031 119 M HA 0.319 4.801 4.480 0.003 0.000 0.273 119 M C -0.499 175.714 176.300 -0.144 0.000 0.904 119 M CA -0.334 54.755 55.300 -0.351 0.000 0.963 119 M CB 1.060 33.130 32.600 -0.882 0.000 1.707 119 M HN 0.646 nan 8.290 nan 0.000 0.427 120 T N 1.422 115.923 114.554 -0.090 0.000 2.900 120 T HA 0.470 4.822 4.350 0.003 0.000 0.307 120 T C 1.218 175.875 174.700 -0.071 0.000 1.065 120 T CA -0.033 62.033 62.100 -0.055 0.000 1.105 120 T CB 1.274 70.113 68.868 -0.049 0.000 0.979 120 T HN 0.763 nan 8.240 nan 0.000 0.544 121 A N 0.561 123.353 122.820 -0.047 0.000 2.178 121 A HA -0.025 4.297 4.320 0.003 0.000 0.218 121 A C 2.232 179.786 177.584 -0.050 0.000 1.157 121 A CA 1.433 53.443 52.037 -0.046 0.000 0.689 121 A CB -0.850 18.133 19.000 -0.028 0.000 0.787 121 A HN 1.021 nan 8.150 nan 0.000 0.465 122 E N -0.653 119.516 120.200 -0.051 0.000 2.060 122 E HA -0.098 4.253 4.350 0.003 0.000 0.189 122 E C 1.853 178.415 176.600 -0.063 0.000 0.974 122 E CA 0.877 57.248 56.400 -0.050 0.000 0.808 122 E CB -0.129 29.544 29.700 -0.044 0.000 0.768 122 E HN 0.455 nan 8.360 nan 0.000 0.453 123 L N 1.033 122.209 121.223 -0.079 0.000 2.093 123 L HA -0.017 4.325 4.340 0.003 0.000 0.208 123 L C 2.197 179.002 176.870 -0.108 0.000 1.085 123 L CA 1.976 56.757 54.840 -0.099 0.000 0.755 123 L CB -0.570 41.417 42.059 -0.121 0.000 0.904 123 L HN 0.144 nan 8.230 nan 0.000 0.435 124 A N -0.435 122.317 122.820 -0.112 0.000 1.902 124 A HA -0.093 4.229 4.320 0.003 0.000 0.217 124 A C 2.332 179.873 177.584 -0.072 0.000 1.181 124 A CA 1.592 53.564 52.037 -0.109 0.000 0.623 124 A CB -1.557 17.378 19.000 -0.108 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 G N -0.974 107.792 108.800 -0.057 0.000 2.422 125 G HA2 -0.031 3.931 3.960 0.003 0.000 0.218 125 G HA3 -0.031 3.931 3.960 0.003 0.000 0.218 125 G C 1.491 176.370 174.900 -0.035 0.000 1.140 125 G CA 1.057 46.134 45.100 -0.039 0.000 0.775 125 G HN 0.301 nan 8.290 nan 0.000 0.545 126 V N 1.019 120.904 119.914 -0.049 0.000 2.307 126 V HA -0.120 4.001 4.120 0.003 0.000 0.245 126 V C 2.789 178.860 176.094 -0.039 0.000 1.045 126 V CA 1.525 63.794 62.300 -0.052 0.000 1.024 126 V CB -0.279 31.503 31.823 -0.068 0.000 0.651 126 V HN 0.400 nan 8.190 nan 0.000 0.449 127 I N -0.809 119.732 120.570 -0.049 0.000 2.202 127 I HA -0.228 3.944 4.170 0.003 0.000 0.242 127 I C 2.588 178.729 176.117 0.038 0.000 1.091 127 I CA 1.500 62.781 61.300 -0.031 0.000 1.368 127 I CB -0.476 37.474 38.000 -0.084 0.000 1.058 127 I HN 0.223 nan 8.210 nan 0.000 0.410 128 K N 0.805 121.222 120.400 0.027 0.000 2.009 128 K HA -0.180 4.141 4.320 0.003 0.000 0.210 128 K C 2.296 178.958 176.600 0.104 0.000 1.049 128 K CA 1.571 57.909 56.287 0.085 0.000 0.929 128 K CB -0.196 32.325 32.500 0.036 0.000 0.714 128 K HN 0.303 nan 8.250 nan 0.000 0.440 129 R N 0.615 121.143 120.500 0.046 0.000 2.120 129 R HA -0.087 4.255 4.340 0.003 0.000 0.234 129 R C 2.433 178.765 176.300 0.054 0.000 1.123 129 R CA 0.988 57.105 56.100 0.028 0.000 0.975 129 R CB -0.325 29.970 30.300 -0.009 0.000 0.866 129 R HN 0.175 nan 8.270 nan 0.000 0.446 130 L N -0.543 120.729 121.223 0.082 0.000 2.005 130 L HA -0.166 4.176 4.340 0.003 0.000 0.207 130 L C 2.477 179.481 176.870 0.223 0.000 1.072 130 L CA 1.209 56.133 54.840 0.141 0.000 0.744 130 L CB -0.559 41.581 42.059 0.134 0.000 0.895 130 L HN 0.431 nan 8.230 nan 0.000 0.433 131 W N 1.491 122.792 121.300 0.002 0.000 2.350 131 W HA -0.247 4.415 4.660 0.003 0.000 0.289 131 W C 2.103 178.610 176.519 -0.020 0.000 1.215 131 W CA 1.271 58.601 57.345 -0.025 0.000 1.236 131 W CB 0.112 29.534 29.460 -0.064 0.000 1.130 131 W HN 0.113 nan 8.180 nan 0.000 0.541 132 K N 0.463 120.850 120.400 -0.021 0.000 2.418 132 K HA -0.091 4.231 4.320 0.003 0.000 0.195 132 K C 0.038 176.582 176.600 -0.095 0.000 1.035 132 K CA 0.175 56.371 56.287 -0.151 0.000 1.003 132 K CB -0.289 32.177 32.500 -0.058 0.000 0.793 132 K HN -0.028 nan 8.250 nan 0.000 0.494 133 D N -0.194 120.203 120.400 -0.005 0.000 2.443 133 D HA -0.066 4.576 4.640 0.003 0.000 0.239 133 D C 1.156 177.463 176.300 0.013 0.000 1.136 133 D CA 0.161 54.190 54.000 0.048 0.000 0.879 133 D CB 1.193 42.099 40.800 0.176 0.000 1.195 133 D HN 0.037 nan 8.370 nan 0.000 0.443 134 S N 2.076 117.788 115.700 0.020 0.000 2.383 134 S HA -0.085 4.387 4.470 0.003 0.000 0.227 134 S C 2.061 176.673 174.600 0.019 0.000 1.026 134 S CA 0.998 59.199 58.200 0.003 0.000 0.981 134 S CB -0.597 62.606 63.200 0.006 0.000 0.818 134 S HN 0.584 nan 8.310 nan 0.000 0.472 135 G N 1.099 109.927 108.800 0.047 0.000 2.402 135 G HA2 -0.069 3.893 3.960 0.003 0.000 0.216 135 G HA3 -0.069 3.893 3.960 0.003 0.000 0.216 135 G C 1.463 176.364 174.900 0.002 0.000 1.162 135 G CA 0.880 45.987 45.100 0.012 0.000 0.777 135 G HN 0.470 nan 8.290 nan 0.000 0.539 136 V N 0.407 120.352 119.914 0.051 0.000 2.295 136 V HA -0.187 3.935 4.120 0.003 0.000 0.246 136 V C 3.021 179.186 176.094 0.118 0.000 1.049 136 V CA 1.820 64.174 62.300 0.091 0.000 1.024 136 V CB -0.336 31.592 31.823 0.176 0.000 0.648 136 V HN 0.281 nan 8.190 nan 0.000 0.447 137 Q N -0.180 119.642 119.800 0.037 0.000 2.084 137 Q HA -0.165 4.176 4.340 0.003 0.000 0.202 137 Q C 2.453 178.526 176.000 0.122 0.000 0.978 137 Q CA 2.002 57.822 55.803 0.029 0.000 0.844 137 Q CB -0.739 27.937 28.738 -0.104 0.000 0.898 137 Q HN 0.650 nan 8.270 nan 0.000 0.426 138 A N 0.122 122.979 122.820 0.062 0.000 1.940 138 A HA -0.207 4.115 4.320 0.003 0.000 0.219 138 A C 2.501 180.129 177.584 0.074 0.000 1.176 138 A CA 1.603 53.669 52.037 0.048 0.000 0.631 138 A CB -1.104 17.908 19.000 0.020 0.000 0.814 138 A HN 0.516 nan 8.150 nan 0.000 0.446 139 C N -1.687 117.675 119.300 0.102 0.000 2.457 139 C HA -0.015 4.447 4.460 0.003 0.000 0.278 139 C C 2.406 177.559 174.990 0.272 0.000 1.309 139 C CA 0.937 60.040 59.018 0.142 0.000 1.735 139 C CB -1.528 26.258 27.740 0.077 0.000 1.992 139 C HN 0.675 nan 8.230 nan 0.000 0.493 140 F N 2.550 122.606 119.950 0.176 0.000 2.161 140 F HA -0.054 4.475 4.527 0.003 0.000 0.300 140 F C 1.892 177.778 175.800 0.143 0.000 1.089 140 F CA 1.850 59.989 58.000 0.230 0.000 1.282 140 F CB -0.729 38.398 39.000 0.211 0.000 1.010 140 F HN 0.252 nan 8.300 nan 0.000 0.485 141 N N 0.875 119.487 118.700 -0.146 0.000 2.501 141 N HA -0.002 4.739 4.740 0.003 0.000 0.195 141 N C 0.398 175.807 175.510 -0.170 0.000 1.213 141 N CA 0.431 53.328 53.050 -0.255 0.000 0.864 141 N CB -0.166 38.272 38.487 -0.082 0.000 0.999 141 N HN 0.465 nan 8.380 nan 0.000 0.454 142 R N -0.441 120.000 120.500 -0.098 0.000 2.642 142 R HA 0.108 4.450 4.340 0.003 0.000 0.435 142 R C 1.288 177.529 176.300 -0.099 0.000 1.046 142 R CA -0.006 56.069 56.100 -0.041 0.000 1.103 142 R CB 0.352 30.692 30.300 0.066 0.000 1.425 142 R HN 0.088 nan 8.270 nan 0.000 0.586 143 S N 1.000 116.484 115.700 -0.360 0.000 2.469 143 S HA -0.228 4.244 4.470 0.003 0.000 0.238 143 S C 1.876 176.049 174.600 -0.711 0.000 0.998 143 S CA 0.921 58.589 58.200 -0.887 0.000 0.957 143 S CB -0.182 62.606 63.200 -0.687 0.000 0.764 143 S HN 0.475 nan 8.310 nan 0.000 0.514 144 R N 1.288 121.567 120.500 -0.368 0.000 2.285 144 R HA 0.115 4.456 4.340 0.003 0.000 0.213 144 R C 1.552 177.752 176.300 -0.167 0.000 1.068 144 R CA 1.317 57.269 56.100 -0.247 0.000 1.004 144 R CB -0.536 29.650 30.300 -0.190 0.000 0.873 144 R HN 0.491 nan 8.270 nan 0.000 0.467 145 E N 0.073 120.197 120.200 -0.125 0.000 2.435 145 E HA -0.014 4.338 4.350 0.003 0.000 0.195 145 E C -0.299 176.396 176.600 0.159 0.000 1.029 145 E CA 0.560 56.986 56.400 0.042 0.000 0.865 145 E CB 0.125 29.902 29.700 0.128 0.000 0.833 145 E HN 0.524 nan 8.360 nan 0.000 0.510 146 Y N -2.069 118.224 120.300 -0.011 0.000 3.265 146 Y HA 0.502 5.054 4.550 0.003 0.000 0.285 146 Y C -0.701 175.204 175.900 0.010 0.000 1.889 146 Y CA -1.403 56.700 58.100 0.005 0.000 1.021 146 Y CB 0.533 39.004 38.460 0.019 0.000 1.513 146 Y HN -0.398 nan 8.280 nan 0.000 0.543 147 Q N 1.473 121.383 119.800 0.183 0.000 2.341 147 Q HA 0.557 4.899 4.340 0.003 0.000 0.268 147 Q C -1.899 174.174 176.000 0.122 0.000 1.013 147 Q CA -0.460 55.387 55.803 0.074 0.000 0.798 147 Q CB 2.404 31.200 28.738 0.096 0.000 1.253 147 Q HN 0.725 nan 8.270 nan 0.000 0.457 148 L N 2.692 123.920 121.223 0.008 0.000 2.431 148 L HA 0.473 4.815 4.340 0.003 0.000 0.266 148 L C -0.940 175.968 176.870 0.064 0.000 0.978 148 L CA -0.443 54.446 54.840 0.081 0.000 0.822 148 L CB 1.963 44.049 42.059 0.046 0.000 1.310 148 L HN 0.370 nan 8.230 nan 0.000 0.409 149 N N 2.485 121.245 118.700 0.101 0.000 2.454 149 N HA 0.038 4.779 4.740 0.003 0.000 0.254 149 N C 0.439 175.999 175.510 0.083 0.000 1.228 149 N CA -0.047 53.054 53.050 0.086 0.000 0.900 149 N CB 0.650 39.200 38.487 0.106 0.000 1.089 149 N HN 0.593 nan 8.380 nan 0.000 0.449 150 D N 0.522 120.953 120.400 0.051 0.000 2.104 150 D HA -0.117 4.525 4.640 0.003 0.000 0.194 150 D C 0.614 176.936 176.300 0.037 0.000 0.994 150 D CA 1.474 55.498 54.000 0.041 0.000 0.830 150 D CB -0.049 40.756 40.800 0.009 0.000 0.959 150 D HN 0.424 nan 8.370 nan 0.000 0.452 151 S N 0.602 116.297 115.700 -0.009 0.000 2.720 151 S HA 0.194 4.666 4.470 0.003 0.000 0.222 151 S C 1.769 176.360 174.600 -0.015 0.000 0.958 151 S CA 0.237 58.377 58.200 -0.100 0.000 0.943 151 S CB 0.291 63.326 63.200 -0.274 0.000 0.779 151 S HN 0.296 nan 8.310 nan 0.000 0.526 152 A N 2.230 125.091 122.820 0.069 0.000 1.865 152 A HA 0.029 4.351 4.320 0.003 0.000 0.217 152 A C 2.399 179.874 177.584 -0.181 0.000 1.191 152 A CA 1.660 53.707 52.037 0.017 0.000 0.623 152 A CB -1.180 17.884 19.000 0.107 0.000 0.826 152 A HN 0.585 nan 8.150 nan 0.000 0.444 153 A N -1.569 121.212 122.820 -0.065 0.000 1.873 153 A HA -0.086 4.236 4.320 0.003 0.000 0.215 153 A C 2.122 179.673 177.584 -0.056 0.000 1.186 153 A CA 1.666 53.654 52.037 -0.082 0.000 0.616 153 A CB -0.946 18.180 19.000 0.211 0.000 0.823 153 A HN 0.769 nan 8.150 nan 0.000 0.442 154 Y N -0.565 119.646 120.300 -0.148 0.000 2.069 154 Y HA -0.355 4.197 4.550 0.003 0.000 0.278 154 Y C 2.221 178.004 175.900 -0.196 0.000 1.175 154 Y CA 2.444 60.422 58.100 -0.203 0.000 1.134 154 Y CB -0.551 37.693 38.460 -0.359 0.000 0.965 154 Y HN 0.379 nan 8.280 nan 0.000 0.498 155 Y N -0.247 120.031 120.300 -0.036 0.000 2.153 155 Y HA -0.170 4.382 4.550 0.003 0.000 0.289 155 Y C 2.497 178.199 175.900 -0.330 0.000 1.127 155 Y CA 1.417 59.416 58.100 -0.168 0.000 1.131 155 Y CB -1.021 37.412 38.460 -0.045 0.000 0.995 155 Y HN 0.123 nan 8.280 nan 0.000 0.505 156 L N -0.116 120.895 121.223 -0.354 0.000 2.131 156 L HA -0.238 4.104 4.340 0.003 0.000 0.210 156 L C 1.693 178.214 176.870 -0.582 0.000 1.092 156 L CA 1.181 55.541 54.840 -0.800 0.000 0.759 156 L CB -0.473 40.507 42.059 -1.798 0.000 0.903 156 L HN 0.232 nan 8.230 nan 0.000 0.435 157 N N -0.706 117.849 118.700 -0.241 0.000 2.515 157 N HA -0.101 4.641 4.740 0.003 0.000 0.185 157 N C 0.455 175.936 175.510 -0.048 0.000 1.109 157 N CA 0.823 53.920 53.050 0.079 0.000 0.903 157 N CB 0.067 38.631 38.487 0.127 0.000 0.969 157 N HN 0.226 nan 8.380 nan 0.000 0.450 158 D N -0.179 120.130 120.400 -0.150 0.000 2.720 158 D HA 0.119 4.761 4.640 0.003 0.000 0.285 158 D C 1.230 177.445 176.300 -0.142 0.000 1.359 158 D CA -0.298 53.608 54.000 -0.157 0.000 0.818 158 D CB 0.397 41.040 40.800 -0.262 0.000 1.108 158 D HN -0.044 nan 8.370 nan 0.000 0.474 159 L N 0.663 121.811 121.223 -0.124 0.000 2.079 159 L HA -0.128 4.214 4.340 0.003 0.000 0.210 159 L C 1.831 178.629 176.870 -0.121 0.000 1.081 159 L CA 1.594 56.355 54.840 -0.132 0.000 0.752 159 L CB -0.110 41.881 42.059 -0.113 0.000 0.896 159 L HN 0.071 nan 8.230 nan 0.000 0.433 160 D N -1.077 119.272 120.400 -0.084 0.000 2.123 160 D HA -0.233 4.409 4.640 0.003 0.000 0.196 160 D C 2.290 178.543 176.300 -0.078 0.000 0.992 160 D CA 1.154 55.115 54.000 -0.066 0.000 0.833 160 D CB 0.053 40.829 40.800 -0.039 0.000 0.954 160 D HN 0.298 nan 8.370 nan 0.000 0.455 161 R N 0.800 121.244 120.500 -0.094 0.000 2.062 161 R HA -0.076 4.266 4.340 0.003 0.000 0.229 161 R C 2.657 178.828 176.300 -0.215 0.000 1.128 161 R CA 0.937 56.985 56.100 -0.086 0.000 0.960 161 R CB -0.205 30.060 30.300 -0.057 0.000 0.855 161 R HN 0.267 nan 8.270 nan 0.000 0.432 162 I N -2.420 117.909 120.570 -0.402 0.000 2.761 162 I HA 0.111 4.283 4.170 0.003 0.000 0.261 162 I C 1.716 177.516 176.117 -0.528 0.000 1.198 162 I CA 1.283 62.015 61.300 -0.948 0.000 1.482 162 I CB -0.096 37.474 38.000 -0.716 0.000 1.100 162 I HN 0.012 nan 8.210 nan 0.000 0.445 163 A N 0.316 122.993 122.820 -0.238 0.000 2.275 163 A HA 0.173 4.495 4.320 0.003 0.000 0.212 163 A C 1.158 178.721 177.584 -0.035 0.000 1.201 163 A CA -0.207 51.749 52.037 -0.134 0.000 0.843 163 A CB -0.392 18.517 19.000 -0.151 0.000 0.873 163 A HN 0.552 nan 8.150 nan 0.000 0.492 164 Q N 0.513 120.305 119.800 -0.013 0.000 2.539 164 Q HA 0.104 4.446 4.340 0.003 0.000 0.268 164 Q C -2.320 173.749 176.000 0.114 0.000 1.109 164 Q CA -0.939 54.899 55.803 0.058 0.000 0.968 164 Q CB 0.045 28.841 28.738 0.097 0.000 1.309 164 Q HN 0.203 nan 8.270 nan 0.000 0.497 165 P HA 0.094 nan 4.420 nan 0.000 0.287 165 P C -1.270 176.095 177.300 0.109 0.000 1.294 165 P CA -0.111 63.046 63.100 0.095 0.000 0.776 165 P CB 0.664 32.401 31.700 0.063 0.000 0.889 166 N N 0.695 119.468 118.700 0.121 0.000 2.814 166 N HA -0.227 4.514 4.740 0.003 0.000 0.247 166 N C -0.665 174.912 175.510 0.110 0.000 1.089 166 N CA 0.428 53.532 53.050 0.090 0.000 0.682 166 N CB -1.973 36.548 38.487 0.056 0.000 0.970 166 N HN 0.530 nan 8.380 nan 0.000 0.554 167 Y N 1.176 121.496 120.300 0.032 0.000 2.359 167 Y HA 0.518 5.070 4.550 0.003 0.000 0.330 167 Y C 0.284 176.168 175.900 -0.026 0.000 1.143 167 Y CA -0.211 57.900 58.100 0.018 0.000 1.318 167 Y CB 0.606 39.100 38.460 0.057 0.000 1.234 167 Y HN 0.180 nan 8.280 nan 0.000 0.522 168 I N 8.840 128.997 120.570 -0.689 0.000 2.439 168 I HA 0.315 4.487 4.170 0.003 0.000 0.285 168 I C -2.394 173.208 176.117 -0.858 0.000 1.021 168 I CA -2.327 58.571 61.300 -0.670 0.000 1.091 168 I CB 1.785 39.616 38.000 -0.281 0.000 1.242 168 I HN 0.541 nan 8.210 nan 0.000 0.439 169 P HA -0.024 nan 4.420 nan 0.000 0.263 169 P C 0.084 177.280 177.300 -0.173 0.000 1.175 169 P CA 0.220 63.069 63.100 -0.418 0.000 0.761 169 P CB 0.362 31.922 31.700 -0.233 0.000 0.794 170 T N 0.057 114.599 114.554 -0.019 0.000 2.770 170 T HA 0.096 4.448 4.350 0.003 0.000 0.281 170 T C 1.285 175.964 174.700 -0.035 0.000 0.981 170 T CA -0.484 61.616 62.100 0.000 0.000 0.955 170 T CB 0.476 69.385 68.868 0.068 0.000 1.060 170 T HN 0.257 nan 8.240 nan 0.000 0.531 171 Q N -0.140 119.646 119.800 -0.023 0.000 2.084 171 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 171 Q C 2.209 178.155 176.000 -0.089 0.000 0.978 171 Q CA 1.770 57.544 55.803 -0.048 0.000 0.844 171 Q CB -0.582 28.154 28.738 -0.003 0.000 0.898 171 Q HN 0.829 nan 8.270 nan 0.000 0.426 172 Q N 1.023 120.804 119.800 -0.031 0.000 2.172 172 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 172 Q C 1.187 177.140 176.000 -0.079 0.000 0.964 172 Q CA 1.363 57.133 55.803 -0.055 0.000 0.855 172 Q CB -0.002 28.759 28.738 0.038 0.000 0.918 172 Q HN 0.249 nan 8.270 nan 0.000 0.444 173 D N -0.898 119.546 120.400 0.073 0.000 2.144 173 D HA -0.114 4.528 4.640 0.003 0.000 0.200 173 D C 1.823 178.124 176.300 0.002 0.000 0.978 173 D CA 1.175 55.301 54.000 0.211 0.000 0.833 173 D CB -0.099 40.892 40.800 0.318 0.000 0.961 173 D HN 0.159 nan 8.370 nan 0.000 0.470 174 V N 1.153 120.929 119.914 -0.231 0.000 2.237 174 V HA -0.226 3.896 4.120 0.003 0.000 0.245 174 V C 2.687 178.495 176.094 -0.477 0.000 1.046 174 V CA 1.221 63.166 62.300 -0.593 0.000 1.007 174 V CB -0.615 30.601 31.823 -1.012 0.000 0.638 174 V HN 0.171 nan 8.190 nan 0.000 0.445 175 L N -0.395 120.610 121.223 -0.364 0.000 2.189 175 L HA -0.189 4.153 4.340 0.003 0.000 0.214 175 L C 2.659 179.386 176.870 -0.238 0.000 1.097 175 L CA 1.346 56.025 54.840 -0.268 0.000 0.764 175 L CB -0.527 41.404 42.059 -0.213 0.000 0.900 175 L HN 0.245 nan 8.230 nan 0.000 0.436 176 R N -0.195 120.141 120.500 -0.273 0.000 2.240 176 R HA 0.031 4.372 4.340 0.003 0.000 0.203 176 R C 0.883 177.139 176.300 -0.074 0.000 1.011 176 R CA 0.560 56.466 56.100 -0.323 0.000 1.007 176 R CB -0.864 28.989 30.300 -0.744 0.000 0.911 176 R HN 0.431 nan 8.270 nan 0.000 0.468 177 T N 0.193 114.770 114.554 0.038 0.000 2.930 177 T HA 0.174 4.525 4.350 0.003 0.000 0.306 177 T C 0.383 175.134 174.700 0.086 0.000 1.045 177 T CA -0.503 61.683 62.100 0.143 0.000 1.134 177 T CB 1.605 70.562 68.868 0.149 0.000 0.961 177 T HN -0.116 nan 8.240 nan 0.000 0.545 178 R N 2.126 122.693 120.500 0.111 0.000 2.393 178 R HA 0.556 4.898 4.340 0.003 0.000 0.315 178 R C -1.986 174.360 176.300 0.077 0.000 0.952 178 R CA -0.806 55.340 56.100 0.078 0.000 0.842 178 R CB 1.196 31.541 30.300 0.076 0.000 1.163 178 R HN 0.643 nan 8.270 nan 0.000 0.450 179 V N 5.100 125.055 119.914 0.068 0.000 2.612 179 V HA 0.314 4.436 4.120 0.003 0.000 0.301 179 V C -0.265 175.863 176.094 0.056 0.000 1.059 179 V CA -1.113 61.222 62.300 0.059 0.000 0.886 179 V CB 2.027 33.885 31.823 0.058 0.000 1.007 179 V HN 0.627 nan 8.190 nan 0.000 0.426 180 K N 2.110 122.542 120.400 0.053 0.000 2.448 180 K HA 0.314 4.636 4.320 0.003 0.000 0.278 180 K C 0.230 176.866 176.600 0.060 0.000 1.009 180 K CA 0.070 56.391 56.287 0.057 0.000 0.995 180 K CB 0.412 32.945 32.500 0.055 0.000 0.917 180 K HN 0.696 nan 8.250 nan 0.000 0.481 181 T N 2.375 116.971 114.554 0.070 0.000 2.856 181 T HA 0.228 4.579 4.350 0.003 0.000 0.292 181 T C 0.019 174.771 174.700 0.087 0.000 0.980 181 T CA -0.594 61.552 62.100 0.076 0.000 1.091 181 T CB 0.813 69.732 68.868 0.085 0.000 0.936 181 T HN 0.703 nan 8.240 nan 0.000 0.503 182 T N -0.277 114.324 114.554 0.079 0.000 2.921 182 T HA 0.758 5.110 4.350 0.003 0.000 0.297 182 T C 0.190 174.941 174.700 0.084 0.000 1.013 182 T CA -0.209 61.940 62.100 0.081 0.000 0.990 182 T CB 1.607 70.512 68.868 0.060 0.000 1.023 182 T HN 1.180 nan 8.240 nan 0.000 0.447 183 G N 1.858 110.720 108.800 0.103 0.000 2.627 183 G HA2 0.026 3.987 3.960 0.003 0.000 0.214 183 G HA3 0.026 3.987 3.960 0.003 0.000 0.214 183 G C -1.021 173.959 174.900 0.133 0.000 1.331 183 G CA -0.487 44.676 45.100 0.105 0.000 0.891 183 G HN 1.083 nan 8.290 nan 0.000 0.539 184 I N 0.092 120.742 120.570 0.133 0.000 2.436 184 I HA 0.489 4.661 4.170 0.003 0.000 0.289 184 I C 0.209 176.400 176.117 0.123 0.000 1.010 184 I CA -1.054 60.345 61.300 0.165 0.000 1.098 184 I CB 1.990 40.126 38.000 0.227 0.000 1.266 184 I HN 0.418 nan 8.210 nan 0.000 0.434 185 V N 5.459 125.431 119.914 0.096 0.000 2.427 185 V HA 0.356 4.477 4.120 0.003 0.000 0.286 185 V C -0.097 175.964 176.094 -0.053 0.000 1.034 185 V CA -0.578 61.740 62.300 0.030 0.000 0.893 185 V CB 1.635 33.474 31.823 0.028 0.000 0.982 185 V HN 0.712 nan 8.190 nan 0.000 0.452 186 E N 2.434 122.558 120.200 -0.127 0.000 2.165 186 E HA 0.594 4.945 4.350 0.003 0.000 0.266 186 E C -1.072 175.404 176.600 -0.206 0.000 0.889 186 E CA -0.374 55.831 56.400 -0.325 0.000 0.756 186 E CB 1.532 31.056 29.700 -0.292 0.000 1.131 186 E HN 0.771 nan 8.360 nan 0.000 0.411 187 T N 3.549 118.025 114.554 -0.131 0.000 2.876 187 T HA 0.403 4.754 4.350 0.003 0.000 0.289 187 T C -0.995 173.876 174.700 0.285 0.000 1.014 187 T CA -0.656 61.471 62.100 0.046 0.000 0.986 187 T CB 1.001 69.922 68.868 0.087 0.000 1.021 187 T HN 0.423 nan 8.240 nan 0.000 0.458 188 H N 1.559 120.682 119.070 0.087 0.000 2.572 188 H HA 0.680 5.238 4.556 0.003 0.000 0.359 188 H C -1.048 174.443 175.328 0.272 0.000 1.134 188 H CA -1.080 55.047 56.048 0.131 0.000 1.187 188 H CB 1.847 31.782 29.762 0.290 0.000 1.597 188 H HN 0.660 nan 8.280 nan 0.000 0.524 189 F N -1.277 118.869 119.950 0.327 0.000 2.725 189 F HA 0.381 4.909 4.527 0.002 0.000 0.309 189 F C -1.441 174.565 175.800 0.344 0.000 1.132 189 F CA -0.954 57.193 58.000 0.245 0.000 0.957 189 F CB 0.998 40.058 39.000 0.099 0.000 1.286 189 F HN 0.231 nan 8.300 nan 0.000 0.440 190 T N 3.217 118.039 114.554 0.446 0.000 2.829 190 T HA 0.677 5.029 4.350 0.003 0.000 0.282 190 T C -1.806 173.187 174.700 0.488 0.000 0.990 190 T CA -0.244 62.088 62.100 0.387 0.000 1.028 190 T CB 1.269 70.282 68.868 0.242 0.000 0.951 190 T HN 0.611 nan 8.240 nan 0.000 0.460 191 F N 2.666 122.805 119.950 0.315 0.000 2.605 191 F HA 0.369 4.897 4.527 0.002 0.000 0.320 191 F C -0.179 175.766 175.800 0.240 0.000 1.159 191 F CA -1.915 56.223 58.000 0.230 0.000 0.999 191 F CB 1.135 40.186 39.000 0.086 0.000 1.258 191 F HN 0.658 nan 8.300 nan 0.000 0.464 192 K N 5.164 125.555 120.400 -0.015 0.000 3.156 192 K HA -0.239 4.082 4.320 0.003 0.000 0.266 192 K C -0.213 176.342 176.600 -0.075 0.000 0.966 192 K CA 1.210 57.379 56.287 -0.197 0.000 0.719 192 K CB -1.036 31.148 32.500 -0.527 0.000 1.333 192 K HN 0.816 nan 8.250 nan 0.000 0.468 193 D N -1.991 118.420 120.400 0.018 0.000 3.046 193 D HA -0.215 4.427 4.640 0.003 0.000 0.210 193 D C -0.160 176.123 176.300 -0.028 0.000 1.124 193 D CA 1.523 55.525 54.000 0.003 0.000 0.986 193 D CB -0.849 39.935 40.800 -0.027 0.000 1.118 193 D HN 0.419 nan 8.370 nan 0.000 0.416 194 L N 0.703 121.905 121.223 -0.034 0.000 2.317 194 L HA 0.335 4.677 4.340 0.003 0.000 0.281 194 L C 0.731 177.510 176.870 -0.151 0.000 1.024 194 L CA -0.710 54.013 54.840 -0.196 0.000 0.810 194 L CB 2.015 43.817 42.059 -0.428 0.000 1.240 194 L HN 0.053 nan 8.230 nan 0.000 0.427 195 H N 3.791 122.675 119.070 -0.311 0.000 2.640 195 H HA 0.324 4.882 4.556 0.003 0.000 0.297 195 H C -1.264 173.793 175.328 -0.451 0.000 1.073 195 H CA -0.699 55.196 56.048 -0.255 0.000 1.305 195 H CB 0.630 30.280 29.762 -0.187 0.000 1.404 195 H HN 0.338 nan 8.280 nan 0.000 0.459 196 F N 3.799 123.263 119.950 -0.809 0.000 2.375 196 F HA 0.307 4.835 4.527 0.002 0.000 0.333 196 F C 0.498 175.622 175.800 -1.125 0.000 1.104 196 F CA -0.436 56.981 58.000 -0.972 0.000 1.149 196 F CB 1.111 39.302 39.000 -1.349 0.000 1.190 196 F HN 0.382 nan 8.300 nan 0.000 0.533 197 K N 4.078 124.150 120.400 -0.546 0.000 2.621 197 K HA 0.330 4.652 4.320 0.003 0.000 0.233 197 K C -1.020 175.523 176.600 -0.094 0.000 0.972 197 K CA -0.446 55.585 56.287 -0.426 0.000 0.988 197 K CB 1.951 34.235 32.500 -0.360 0.000 1.187 197 K HN 0.653 nan 8.250 nan 0.000 0.471 198 M N 3.736 123.273 119.600 -0.106 0.000 2.157 198 M HA 0.424 4.906 4.480 0.003 0.000 0.354 198 M C -1.497 174.689 176.300 -0.190 0.000 1.170 198 M CA -0.505 54.814 55.300 0.033 0.000 1.060 198 M CB 0.526 33.226 32.600 0.166 0.000 1.615 198 M HN 0.310 nan 8.290 nan 0.000 0.460 199 F N 2.742 122.737 119.950 0.075 0.000 2.450 199 F HA 0.516 5.045 4.527 0.003 0.000 0.332 199 F C -0.188 175.625 175.800 0.022 0.000 1.093 199 F CA -0.553 57.485 58.000 0.064 0.000 1.003 199 F CB 1.374 40.417 39.000 0.073 0.000 1.151 199 F HN 0.491 nan 8.300 nan 0.000 0.474 200 D N 1.793 122.285 120.400 0.152 0.000 2.879 200 D HA 0.693 5.334 4.640 0.003 0.000 0.236 200 D C -1.341 175.016 176.300 0.095 0.000 1.171 200 D CA -0.340 53.704 54.000 0.074 0.000 0.868 200 D CB 2.064 42.887 40.800 0.039 0.000 1.598 200 D HN 0.316 nan 8.370 nan 0.000 0.497 201 V N -0.083 119.867 119.914 0.060 0.000 3.156 201 V HA 0.950 5.072 4.120 0.003 0.000 0.310 201 V C 0.642 176.839 176.094 0.172 0.000 1.234 201 V CA -1.046 61.335 62.300 0.136 0.000 1.065 201 V CB 1.177 33.106 31.823 0.176 0.000 1.088 201 V HN 0.610 nan 8.190 nan 0.000 0.451 202 G N -0.546 108.411 108.800 0.262 0.000 2.395 202 G HA2 0.503 4.464 3.960 0.003 0.000 0.283 202 G HA3 0.503 4.464 3.960 0.003 0.000 0.283 202 G C 0.707 175.850 174.900 0.405 0.000 1.178 202 G CA 0.086 45.337 45.100 0.251 0.000 0.837 202 G HN 1.413 nan 8.290 nan 0.000 0.518 203 G N 1.269 110.249 108.800 0.301 0.000 2.986 203 G HA2 0.168 4.130 3.960 0.003 0.000 0.213 203 G HA3 0.168 4.130 3.960 0.003 0.000 0.213 203 G C 0.790 175.791 174.900 0.169 0.000 1.156 203 G CA -0.348 44.961 45.100 0.347 0.000 0.763 203 G HN 0.487 nan 8.290 nan 0.000 0.547 204 L N 0.313 121.603 121.223 0.111 0.000 2.467 204 L HA 0.181 4.522 4.340 0.003 0.000 0.270 204 L C 1.970 178.838 176.870 -0.003 0.000 1.205 204 L CA -0.541 54.331 54.840 0.053 0.000 0.828 204 L CB 0.689 42.778 42.059 0.051 0.000 1.101 204 L HN 0.117 nan 8.230 nan 0.000 0.479 205 R N 0.561 121.047 120.500 -0.023 0.000 2.117 205 R HA -0.188 4.153 4.340 0.003 0.000 0.243 205 R C 2.273 178.523 176.300 -0.083 0.000 1.143 205 R CA 1.713 57.771 56.100 -0.070 0.000 0.968 205 R CB -0.329 29.945 30.300 -0.043 0.000 0.863 205 R HN 0.865 nan 8.270 nan 0.000 0.444 206 S N 0.560 116.236 115.700 -0.040 0.000 2.423 206 S HA -0.077 4.394 4.470 0.003 0.000 0.231 206 S C 1.481 176.059 174.600 -0.036 0.000 1.014 206 S CA 0.815 58.996 58.200 -0.032 0.000 0.965 206 S CB 0.065 63.263 63.200 -0.004 0.000 0.785 206 S HN 0.218 nan 8.310 nan 0.000 0.495 207 E N 1.318 121.502 120.200 -0.027 0.000 2.442 207 E HA 0.152 4.503 4.350 0.003 0.000 0.195 207 E C 1.952 178.493 176.600 -0.098 0.000 1.030 207 E CA 0.092 56.497 56.400 0.009 0.000 0.869 207 E CB -0.242 29.523 29.700 0.107 0.000 0.857 207 E HN 0.607 nan 8.360 nan 0.000 0.505 208 R N 1.300 121.599 120.500 -0.334 0.000 2.193 208 R HA -0.095 4.247 4.340 0.003 0.000 0.229 208 R C 2.210 178.178 176.300 -0.555 0.000 1.110 208 R CA 1.157 56.748 56.100 -0.849 0.000 0.988 208 R CB -0.219 29.538 30.300 -0.905 0.000 0.871 208 R HN 0.173 nan 8.270 nan 0.000 0.458 209 K N 0.941 121.177 120.400 -0.274 0.000 2.362 209 K HA -0.107 4.214 4.320 0.003 0.000 0.200 209 K C 1.060 177.554 176.600 -0.176 0.000 1.046 209 K CA 1.230 57.400 56.287 -0.194 0.000 0.952 209 K CB 0.089 32.522 32.500 -0.112 0.000 0.753 209 K HN 0.077 nan 8.250 nan 0.000 0.466 210 K N -0.457 119.903 120.400 -0.067 0.000 2.404 210 K HA 0.019 4.341 4.320 0.003 0.000 0.194 210 K C 1.025 177.679 176.600 0.089 0.000 1.023 210 K CA 0.031 56.346 56.287 0.047 0.000 1.094 210 K CB 0.087 32.727 32.500 0.234 0.000 0.841 210 K HN 0.152 nan 8.250 nan 0.000 0.523 211 W N 1.684 122.863 121.300 -0.203 0.000 2.363 211 W HA -0.120 4.542 4.660 0.004 0.000 0.296 211 W C 1.701 177.845 176.519 -0.626 0.000 1.212 211 W CA 0.380 57.607 57.345 -0.198 0.000 1.260 211 W CB -0.693 28.735 29.460 -0.052 0.000 1.131 211 W HN 0.091 nan 8.180 nan 0.000 0.530 212 I N -1.928 118.221 120.570 -0.703 0.000 2.423 212 I HA -0.270 3.902 4.170 0.003 0.000 0.254 212 I C 2.007 177.799 176.117 -0.542 0.000 1.151 212 I CA 1.528 62.216 61.300 -1.020 0.000 1.421 212 I CB -1.686 35.869 38.000 -0.743 0.000 1.079 212 I HN 0.023 nan 8.210 nan 0.000 0.431 213 H N 0.114 119.094 119.070 -0.149 0.000 2.521 213 H HA 0.094 4.651 4.556 0.003 0.000 0.286 213 H C 1.858 177.187 175.328 0.003 0.000 1.034 213 H CA 1.217 57.236 56.048 -0.049 0.000 1.278 213 H CB -0.323 29.440 29.762 0.001 0.000 1.386 213 H HN 0.456 nan 8.280 nan 0.000 0.567 214 C N 0.428 119.803 119.300 0.126 0.000 2.799 214 C HA 0.093 4.555 4.460 0.003 0.000 0.267 214 C C 1.883 177.074 174.990 0.335 0.000 1.257 214 C CA -0.505 58.597 59.018 0.140 0.000 1.702 214 C CB -1.289 26.543 27.740 0.155 0.000 1.934 214 C HN 0.278 nan 8.230 nan 0.000 0.594 215 F N 2.020 122.025 119.950 0.091 0.000 2.722 215 F HA 0.070 4.599 4.527 0.003 0.000 0.298 215 F C 1.192 177.232 175.800 0.399 0.000 1.175 215 F CA 0.450 58.596 58.000 0.244 0.000 1.462 215 F CB -0.854 38.153 39.000 0.012 0.000 1.111 215 F HN 0.294 nan 8.300 nan 0.000 0.592 216 E N -0.203 120.226 120.200 0.381 0.000 2.227 216 E HA 0.436 4.788 4.350 0.003 0.000 0.282 216 E C 1.009 177.727 176.600 0.196 0.000 1.015 216 E CA 0.300 56.908 56.400 0.347 0.000 0.823 216 E CB 0.722 30.549 29.700 0.211 0.000 1.081 216 E HN 0.256 nan 8.360 nan 0.000 0.396 217 G N 3.403 112.309 108.800 0.176 0.000 2.283 217 G HA2 -0.237 3.724 3.960 0.003 0.000 0.280 217 G HA3 -0.237 3.724 3.960 0.003 0.000 0.280 217 G C -0.038 174.883 174.900 0.035 0.000 1.029 217 G CA 0.333 45.466 45.100 0.055 0.000 0.840 217 G HN 0.498 nan 8.290 nan 0.000 0.505 218 V N 0.968 120.932 119.914 0.084 0.000 2.415 218 V HA 0.212 4.333 4.120 0.003 0.000 0.267 218 V C 1.854 177.956 176.094 0.013 0.000 1.042 218 V CA 0.703 63.038 62.300 0.058 0.000 1.000 218 V CB 0.549 32.437 31.823 0.109 0.000 1.015 218 V HN 0.449 nan 8.190 nan 0.000 0.478 219 T N 3.328 117.878 114.554 -0.006 0.000 2.701 219 T HA 0.101 4.453 4.350 0.003 0.000 0.263 219 T C 0.727 175.415 174.700 -0.021 0.000 1.040 219 T CA 1.525 63.610 62.100 -0.026 0.000 1.147 219 T CB 0.101 68.944 68.868 -0.041 0.000 0.865 219 T HN 0.890 nan 8.240 nan 0.000 0.426 220 A N 0.074 122.889 122.820 -0.008 0.000 2.520 220 A HA 0.700 5.021 4.320 0.003 0.000 0.298 220 A C -1.317 176.239 177.584 -0.048 0.000 1.051 220 A CA -0.743 51.282 52.037 -0.020 0.000 0.690 220 A CB 1.185 20.189 19.000 0.007 0.000 1.281 220 A HN 0.327 nan 8.150 nan 0.000 0.402 221 I N 2.393 122.902 120.570 -0.102 0.000 2.354 221 I HA 0.370 4.542 4.170 0.003 0.000 0.292 221 I C -0.698 175.364 176.117 -0.092 0.000 0.989 221 I CA -0.389 60.823 61.300 -0.145 0.000 1.188 221 I CB 1.540 39.373 38.000 -0.278 0.000 1.342 221 I HN 0.506 nan 8.210 nan 0.000 0.457 222 I N 6.790 127.277 120.570 -0.139 0.000 2.337 222 I HA 0.201 4.373 4.170 0.003 0.000 0.285 222 I C -0.705 175.296 176.117 -0.193 0.000 1.041 222 I CA -0.419 60.719 61.300 -0.270 0.000 1.199 222 I CB 0.788 38.516 38.000 -0.453 0.000 1.370 222 I HN 0.401 nan 8.210 nan 0.000 0.470 223 F N 6.873 126.720 119.950 -0.172 0.000 2.404 223 F HA 0.361 4.890 4.527 0.003 0.000 0.358 223 F C 0.198 175.946 175.800 -0.088 0.000 1.120 223 F CA -0.421 57.540 58.000 -0.065 0.000 1.144 223 F CB 0.465 39.549 39.000 0.139 0.000 1.133 223 F HN 0.363 nan 8.300 nan 0.000 0.495 224 C N 5.921 125.025 119.300 -0.326 0.000 2.369 224 C HA 0.696 5.157 4.460 0.003 0.000 0.358 224 C C -0.200 174.702 174.990 -0.148 0.000 1.274 224 C CA -0.862 58.070 59.018 -0.143 0.000 1.935 224 C CB 0.339 28.006 27.740 -0.122 0.000 2.431 224 C HN 0.564 nan 8.230 nan 0.000 0.545 225 V N 3.230 123.096 119.914 -0.081 0.000 2.577 225 V HA 0.599 4.721 4.120 0.003 0.000 0.303 225 V C 0.255 176.294 176.094 -0.092 0.000 1.042 225 V CA -0.418 61.818 62.300 -0.106 0.000 0.872 225 V CB 1.732 33.330 31.823 -0.375 0.000 0.998 225 V HN 1.022 nan 8.190 nan 0.000 0.423 226 A N 4.908 127.718 122.820 -0.016 0.000 2.350 226 A HA 0.514 4.835 4.320 0.003 0.000 0.293 226 A C 1.027 178.626 177.584 0.025 0.000 1.231 226 A CA -0.195 51.850 52.037 0.013 0.000 0.883 226 A CB 0.024 19.051 19.000 0.044 0.000 1.133 226 A HN 0.935 nan 8.150 nan 0.000 0.533 227 L N 2.596 123.805 121.223 -0.022 0.000 2.079 227 L HA -0.202 4.140 4.340 0.003 0.000 0.210 227 L C 2.534 179.539 176.870 0.224 0.000 1.081 227 L CA 1.848 56.629 54.840 -0.098 0.000 0.752 227 L CB -0.253 41.558 42.059 -0.413 0.000 0.896 227 L HN 0.856 nan 8.230 nan 0.000 0.433 228 S N -2.147 113.726 115.700 0.288 0.000 2.607 228 S HA -0.070 4.402 4.470 0.003 0.000 0.224 228 S C 1.057 175.723 174.600 0.110 0.000 0.969 228 S CA 0.397 58.786 58.200 0.315 0.000 0.927 228 S CB -0.259 63.068 63.200 0.211 0.000 0.772 228 S HN 0.314 nan 8.310 nan 0.000 0.533 229 D N 1.311 121.791 120.400 0.133 0.000 2.340 229 D HA 0.074 4.716 4.640 0.003 0.000 0.220 229 D C 1.298 177.634 176.300 0.060 0.000 1.039 229 D CA 0.133 54.169 54.000 0.060 0.000 0.866 229 D CB -0.340 40.512 40.800 0.086 0.000 0.913 229 D HN 0.771 nan 8.370 nan 0.000 0.523 230 Y N 0.638 120.999 120.300 0.102 0.000 2.384 230 Y HA -0.121 4.431 4.550 0.003 0.000 0.289 230 Y C 1.062 176.966 175.900 0.006 0.000 1.152 230 Y CA 1.243 59.385 58.100 0.070 0.000 1.258 230 Y CB -0.399 38.158 38.460 0.163 0.000 0.979 230 Y HN -0.100 nan 8.280 nan 0.000 0.549 231 D N -0.168 119.991 120.400 -0.402 0.000 2.431 231 D HA 0.153 4.795 4.640 0.003 0.000 0.213 231 D C 0.062 176.245 176.300 -0.196 0.000 1.130 231 D CA -0.073 53.754 54.000 -0.289 0.000 0.834 231 D CB -0.470 40.061 40.800 -0.448 0.000 0.985 231 D HN 0.429 nan 8.370 nan 0.000 0.504 232 L N 0.326 121.452 121.223 -0.161 0.000 2.335 232 L HA 0.640 4.982 4.340 0.003 0.000 0.268 232 L C 0.313 177.131 176.870 -0.087 0.000 1.016 232 L CA -1.490 53.279 54.840 -0.118 0.000 0.805 232 L CB 1.889 43.888 42.059 -0.101 0.000 1.311 232 L HN -0.128 nan 8.230 nan 0.000 0.456 233 V N -1.416 118.460 119.914 -0.063 0.000 3.046 233 V HA 0.506 4.628 4.120 0.003 0.000 0.316 233 V C -0.177 175.905 176.094 -0.019 0.000 1.104 233 V CA -1.108 61.165 62.300 -0.045 0.000 1.006 233 V CB 1.784 33.586 31.823 -0.035 0.000 1.058 233 V HN 0.515 nan 8.190 nan 0.000 0.440 234 L N 2.102 123.321 121.223 -0.007 0.000 2.456 234 L HA 0.310 4.651 4.340 0.003 0.000 0.272 234 L C 1.867 178.747 176.870 0.016 0.000 1.189 234 L CA 0.436 55.283 54.840 0.012 0.000 0.846 234 L CB 1.034 43.104 42.059 0.018 0.000 1.111 234 L HN 0.997 nan 8.230 nan 0.000 0.475 235 A N 2.452 125.287 122.820 0.024 0.000 1.969 235 A HA -0.131 4.190 4.320 0.003 0.000 0.218 235 A C 1.789 179.390 177.584 0.028 0.000 1.169 235 A CA 1.242 53.297 52.037 0.031 0.000 0.635 235 A CB -0.285 18.738 19.000 0.037 0.000 0.810 235 A HN 0.875 nan 8.150 nan 0.000 0.445 236 E N -0.372 119.843 120.200 0.025 0.000 2.481 236 E HA 0.113 4.465 4.350 0.003 0.000 0.195 236 E C -0.356 176.254 176.600 0.016 0.000 1.047 236 E CA 0.608 57.020 56.400 0.020 0.000 0.867 236 E CB 0.285 29.994 29.700 0.016 0.000 0.858 236 E HN 0.454 nan 8.360 nan 0.000 0.513 237 D N -0.524 119.885 120.400 0.016 0.000 2.614 237 D HA 0.035 4.677 4.640 0.003 0.000 0.203 237 D C -0.530 175.776 176.300 0.010 0.000 1.312 237 D CA -0.244 53.764 54.000 0.013 0.000 0.889 237 D CB 0.836 41.643 40.800 0.012 0.000 1.615 237 D HN -0.098 nan 8.370 nan 0.000 0.567 238 E N 1.680 121.886 120.200 0.011 0.000 2.482 238 E HA -0.002 4.349 4.350 0.003 0.000 0.196 238 E C 0.865 177.465 176.600 -0.000 0.000 1.047 238 E CA 0.621 57.026 56.400 0.007 0.000 0.869 238 E CB 0.417 30.125 29.700 0.015 0.000 0.836 238 E HN 0.369 nan 8.360 nan 0.000 0.520 239 E N -0.002 120.199 120.200 0.001 0.000 2.472 239 E HA 0.079 4.431 4.350 0.003 0.000 0.196 239 E C 0.115 176.710 176.600 -0.008 0.000 1.033 239 E CA 0.069 56.469 56.400 -0.000 0.000 0.886 239 E CB 0.187 29.892 29.700 0.008 0.000 0.944 239 E HN 0.237 nan 8.360 nan 0.000 0.492 240 M N 2.306 121.898 119.600 -0.012 0.000 2.149 240 M HA 0.191 4.673 4.480 0.003 0.000 0.342 240 M C -0.457 175.804 176.300 -0.065 0.000 1.068 240 M CA -0.669 54.618 55.300 -0.021 0.000 0.991 240 M CB 0.943 33.547 32.600 0.007 0.000 1.596 240 M HN -0.255 nan 8.290 nan 0.000 0.439 241 N N 4.004 122.608 118.700 -0.160 0.000 2.497 241 N HA 0.087 4.829 4.740 0.003 0.000 0.268 241 N C 0.445 175.857 175.510 -0.164 0.000 1.171 241 N CA 0.268 53.154 53.050 -0.274 0.000 0.948 241 N CB 0.843 38.906 38.487 -0.706 0.000 1.069 241 N HN 0.818 nan 8.380 nan 0.000 0.460 242 R N 2.418 122.869 120.500 -0.081 0.000 2.103 242 R HA -0.195 4.146 4.340 0.003 0.000 0.242 242 R C 1.754 178.108 176.300 0.091 0.000 1.142 242 R CA 1.674 57.783 56.100 0.014 0.000 0.960 242 R CB -0.132 30.181 30.300 0.022 0.000 0.858 242 R HN 0.600 nan 8.270 nan 0.000 0.439 243 M N -0.421 119.231 119.600 0.086 0.000 2.200 243 M HA -0.098 4.384 4.480 0.003 0.000 0.265 243 M C 1.594 178.075 176.300 0.301 0.000 1.066 243 M CA 1.764 57.209 55.300 0.241 0.000 1.127 243 M CB -0.095 32.650 32.600 0.242 0.000 1.379 243 M HN 0.205 nan 8.290 nan 0.000 0.420 244 H N -1.691 117.401 119.070 0.036 0.000 2.387 244 H HA -0.148 4.410 4.556 0.003 0.000 0.299 244 H C 1.913 177.284 175.328 0.071 0.000 1.090 244 H CA 1.178 57.234 56.048 0.014 0.000 1.332 244 H CB -0.040 29.714 29.762 -0.012 0.000 1.386 244 H HN 0.426 nan 8.280 nan 0.000 0.516 245 E N 1.241 121.569 120.200 0.214 0.000 2.049 245 E HA -0.167 4.185 4.350 0.003 0.000 0.198 245 E C 2.372 179.131 176.600 0.265 0.000 1.007 245 E CA 1.699 58.211 56.400 0.187 0.000 0.809 245 E CB -0.094 29.692 29.700 0.143 0.000 0.749 245 E HN 0.181 nan 8.360 nan 0.000 0.450 246 S N -0.169 115.737 115.700 0.344 0.000 2.370 246 S HA -0.207 4.265 4.470 0.003 0.000 0.226 246 S C 1.947 176.873 174.600 0.543 0.000 1.033 246 S CA 1.645 60.168 58.200 0.539 0.000 1.011 246 S CB -0.316 63.274 63.200 0.650 0.000 0.852 246 S HN 0.332 nan 8.310 nan 0.000 0.457 247 M N 0.960 120.713 119.600 0.255 0.000 2.108 247 M HA -0.172 4.310 4.480 0.003 0.000 0.261 247 M C 2.157 178.513 176.300 0.093 0.000 1.066 247 M CA 1.476 56.739 55.300 -0.060 0.000 1.107 247 M CB -0.516 31.938 32.600 -0.244 0.000 1.356 247 M HN 0.215 nan 8.290 nan 0.000 0.406 248 K N 0.531 121.012 120.400 0.135 0.000 2.026 248 K HA -0.119 4.203 4.320 0.003 0.000 0.208 248 K C 1.908 178.609 176.600 0.169 0.000 1.048 248 K CA 1.233 57.594 56.287 0.122 0.000 0.929 248 K CB -0.331 32.238 32.500 0.116 0.000 0.713 248 K HN 0.297 nan 8.250 nan 0.000 0.439 249 L N -0.180 121.217 121.223 0.289 0.000 1.994 249 L HA -0.202 4.140 4.340 0.003 0.000 0.208 249 L C 2.415 179.436 176.870 0.252 0.000 1.071 249 L CA 1.205 56.295 54.840 0.418 0.000 0.745 249 L CB -0.443 42.067 42.059 0.752 0.000 0.892 249 L HN 0.113 nan 8.230 nan 0.000 0.431 250 F N 1.236 121.112 119.950 -0.123 0.000 2.102 250 F HA -0.275 4.254 4.527 0.003 0.000 0.298 250 F C 2.369 178.047 175.800 -0.203 0.000 1.105 250 F CA 1.978 59.650 58.000 -0.547 0.000 1.239 250 F CB -0.342 38.407 39.000 -0.419 0.000 0.991 250 F HN 0.165 nan 8.300 nan 0.000 0.474 251 D N -0.582 119.754 120.400 -0.105 0.000 2.123 251 D HA -0.214 4.428 4.640 0.003 0.000 0.196 251 D C 2.369 178.585 176.300 -0.140 0.000 0.992 251 D CA 1.636 55.552 54.000 -0.140 0.000 0.833 251 D CB -0.477 40.306 40.800 -0.030 0.000 0.954 251 D HN 0.342 nan 8.370 nan 0.000 0.455 252 S N -0.880 114.796 115.700 -0.041 0.000 2.345 252 S HA -0.082 4.390 4.470 0.003 0.000 0.220 252 S C 2.136 176.769 174.600 0.055 0.000 1.031 252 S CA 0.880 59.105 58.200 0.041 0.000 0.996 252 S CB -0.269 63.009 63.200 0.129 0.000 0.882 252 S HN 0.236 nan 8.310 nan 0.000 0.445 253 I N 1.571 122.157 120.570 0.026 0.000 2.163 253 I HA -0.121 4.051 4.170 0.003 0.000 0.240 253 I C 2.904 178.955 176.117 -0.110 0.000 1.081 253 I CA 1.048 62.380 61.300 0.053 0.000 1.353 253 I CB -1.798 36.229 38.000 0.044 0.000 1.054 253 I HN 0.530 nan 8.210 nan 0.000 0.407 254 C N 2.285 121.303 119.300 -0.470 0.000 2.401 254 C HA -0.181 4.281 4.460 0.003 0.000 0.276 254 C C 2.271 177.133 174.990 -0.213 0.000 1.233 254 C CA 1.246 59.953 59.018 -0.518 0.000 1.753 254 C CB -1.254 25.852 27.740 -1.057 0.000 2.029 254 C HN 0.502 nan 8.230 nan 0.000 0.478 255 N N 1.199 119.805 118.700 -0.157 0.000 2.322 255 N HA 0.039 4.780 4.740 0.003 0.000 0.194 255 N C -0.113 175.406 175.510 0.015 0.000 1.126 255 N CA 0.145 53.158 53.050 -0.061 0.000 0.845 255 N CB -0.596 37.852 38.487 -0.065 0.000 0.976 255 N HN 0.609 nan 8.380 nan 0.000 0.475 256 N N 2.241 120.991 118.700 0.083 0.000 2.475 256 N HA -0.024 4.718 4.740 0.003 0.000 0.267 256 N C 1.198 176.755 175.510 0.078 0.000 1.169 256 N CA 0.080 53.202 53.050 0.119 0.000 0.947 256 N CB 0.931 39.554 38.487 0.226 0.000 1.061 256 N HN 0.223 nan 8.380 nan 0.000 0.466 257 K N 3.457 123.884 120.400 0.045 0.000 2.209 257 K HA -0.139 4.183 4.320 0.003 0.000 0.204 257 K C 1.756 178.350 176.600 -0.010 0.000 1.048 257 K CA 0.627 56.926 56.287 0.021 0.000 0.940 257 K CB -0.174 32.342 32.500 0.026 0.000 0.729 257 K HN 0.622 nan 8.250 nan 0.000 0.451 258 W N 1.301 122.441 121.300 -0.267 0.000 2.364 258 W HA -0.155 4.506 4.660 0.003 0.000 0.281 258 W C 0.014 176.222 176.519 -0.517 0.000 1.219 258 W CA 0.776 57.855 57.345 -0.442 0.000 1.220 258 W CB 0.034 29.099 29.460 -0.658 0.000 1.127 258 W HN 0.037 nan 8.180 nan 0.000 0.556 259 F N 0.575 120.497 119.950 -0.047 0.000 2.660 259 F HA 0.095 4.624 4.527 0.003 0.000 0.302 259 F C 2.142 177.858 175.800 -0.140 0.000 1.103 259 F CA 0.701 58.610 58.000 -0.153 0.000 1.340 259 F CB -0.935 37.999 39.000 -0.109 0.000 1.048 259 F HN -0.342 nan 8.300 nan 0.000 0.551 260 T N -0.274 114.272 114.554 -0.013 0.000 2.649 260 T HA -0.233 4.119 4.350 0.003 0.000 0.268 260 T C 1.173 175.858 174.700 -0.025 0.000 1.036 260 T CA 2.082 64.169 62.100 -0.023 0.000 1.157 260 T CB -0.166 68.668 68.868 -0.056 0.000 0.861 260 T HN 0.190 nan 8.240 nan 0.000 0.445 261 D N 0.574 120.935 120.400 -0.066 0.000 2.342 261 D HA 0.143 4.784 4.640 0.003 0.000 0.221 261 D C 0.274 176.554 176.300 -0.032 0.000 1.101 261 D CA 0.201 54.168 54.000 -0.056 0.000 0.837 261 D CB 0.197 40.940 40.800 -0.095 0.000 0.938 261 D HN 0.282 nan 8.370 nan 0.000 0.508 262 T N 0.429 114.987 114.554 0.006 0.000 2.875 262 T HA 0.280 4.631 4.350 0.003 0.000 0.284 262 T C 0.390 175.104 174.700 0.022 0.000 0.995 262 T CA -0.338 61.772 62.100 0.016 0.000 1.060 262 T CB 1.678 70.589 68.868 0.072 0.000 0.967 262 T HN -0.212 nan 8.240 nan 0.000 0.476 263 S N 3.049 118.761 115.700 0.019 0.000 2.505 263 S HA 0.316 4.788 4.470 0.003 0.000 0.276 263 S C 0.031 174.678 174.600 0.079 0.000 1.274 263 S CA -0.649 57.601 58.200 0.083 0.000 1.053 263 S CB 0.049 63.265 63.200 0.026 0.000 0.919 263 S HN 0.400 nan 8.310 nan 0.000 0.490 264 I N 4.538 125.206 120.570 0.164 0.000 2.307 264 I HA 0.361 4.532 4.170 0.003 0.000 0.289 264 I C -0.371 175.907 176.117 0.269 0.000 1.021 264 I CA -0.456 60.926 61.300 0.137 0.000 1.224 264 I CB 0.515 38.566 38.000 0.086 0.000 1.376 264 I HN 0.479 nan 8.210 nan 0.000 0.470 265 I N 7.144 127.832 120.570 0.197 0.000 2.339 265 I HA 0.267 4.438 4.170 0.003 0.000 0.290 265 I C -0.380 175.828 176.117 0.151 0.000 0.994 265 I CA -0.540 60.890 61.300 0.217 0.000 1.191 265 I CB 1.735 39.783 38.000 0.080 0.000 1.343 265 I HN 0.300 nan 8.210 nan 0.000 0.458 266 L N 7.849 129.204 121.223 0.220 0.000 2.280 266 L HA 0.542 4.884 4.340 0.003 0.000 0.287 266 L C -1.377 175.656 176.870 0.272 0.000 1.023 266 L CA 0.009 54.925 54.840 0.125 0.000 0.819 266 L CB 0.426 42.420 42.059 -0.108 0.000 1.212 266 L HN 0.217 nan 8.230 nan 0.000 0.420 267 F N 6.216 126.129 119.950 -0.063 0.000 2.334 267 F HA 0.382 4.910 4.527 0.002 0.000 0.367 267 F C 0.003 175.665 175.800 -0.230 0.000 1.115 267 F CA -0.982 56.960 58.000 -0.097 0.000 1.116 267 F CB 0.978 39.953 39.000 -0.040 0.000 1.230 267 F HN 0.289 nan 8.300 nan 0.000 0.484 268 L N 4.510 125.588 121.223 -0.242 0.000 2.375 268 L HA 0.197 4.539 4.340 0.003 0.000 0.276 268 L C 0.347 177.086 176.870 -0.218 0.000 1.162 268 L CA -0.320 54.270 54.840 -0.418 0.000 0.991 268 L CB -0.248 41.285 42.059 -0.876 0.000 1.315 268 L HN 0.469 nan 8.230 nan 0.000 0.431 269 N N 2.560 121.200 118.700 -0.100 0.000 2.434 269 N HA 0.182 4.924 4.740 0.003 0.000 0.266 269 N C 0.061 175.581 175.510 0.017 0.000 1.223 269 N CA -0.212 52.826 53.050 -0.019 0.000 0.972 269 N CB 0.609 39.110 38.487 0.023 0.000 1.207 269 N HN 0.311 nan 8.380 nan 0.000 0.525 270 K N -0.774 119.657 120.400 0.051 0.000 3.167 270 K HA -0.231 4.091 4.320 0.003 0.000 0.272 270 K C 0.531 177.243 176.600 0.187 0.000 1.137 270 K CA 0.894 57.239 56.287 0.095 0.000 0.800 270 K CB -1.180 31.374 32.500 0.090 0.000 1.253 270 K HN 0.749 nan 8.250 nan 0.000 0.497 271 K N 0.537 121.060 120.400 0.205 0.000 2.209 271 K HA -0.188 4.133 4.320 0.003 0.000 0.204 271 K C 1.363 178.175 176.600 0.353 0.000 1.048 271 K CA 1.984 58.497 56.287 0.375 0.000 0.940 271 K CB -0.016 32.725 32.500 0.401 0.000 0.729 271 K HN 0.361 nan 8.250 nan 0.000 0.451 272 D N 1.715 122.226 120.400 0.185 0.000 2.183 272 D HA -0.178 4.464 4.640 0.003 0.000 0.203 272 D C 2.004 178.383 176.300 0.132 0.000 0.969 272 D CA 0.926 54.989 54.000 0.105 0.000 0.842 272 D CB -0.283 40.548 40.800 0.052 0.000 0.957 272 D HN 0.379 nan 8.370 nan 0.000 0.484 273 L N -1.091 120.237 121.223 0.175 0.000 2.209 273 L HA 0.066 4.407 4.340 0.003 0.000 0.207 273 L C 2.452 179.469 176.870 0.246 0.000 1.094 273 L CA 0.189 55.128 54.840 0.165 0.000 0.790 273 L CB -0.420 41.720 42.059 0.135 0.000 0.932 273 L HN -0.104 nan 8.230 nan 0.000 0.447 274 F N 1.657 121.720 119.950 0.188 0.000 2.102 274 F HA -0.252 4.277 4.527 0.003 0.000 0.298 274 F C 2.512 178.487 175.800 0.292 0.000 1.105 274 F CA 2.011 60.175 58.000 0.273 0.000 1.239 274 F CB -0.203 38.983 39.000 0.310 0.000 0.991 274 F HN 0.096 nan 8.300 nan 0.000 0.474 275 E N 0.194 120.584 120.200 0.317 0.000 2.086 275 E HA -0.340 4.011 4.350 0.003 0.000 0.200 275 E C 1.961 178.554 176.600 -0.011 0.000 1.012 275 E CA 2.181 58.645 56.400 0.108 0.000 0.812 275 E CB -0.241 29.390 29.700 -0.115 0.000 0.743 275 E HN 0.748 nan 8.360 nan 0.000 0.453 276 E N 0.316 120.526 120.200 0.017 0.000 2.112 276 E HA -0.143 4.208 4.350 0.003 0.000 0.190 276 E C 2.066 178.664 176.600 -0.002 0.000 0.979 276 E CA 0.991 57.396 56.400 0.008 0.000 0.814 276 E CB -0.191 29.528 29.700 0.032 0.000 0.762 276 E HN 0.126 nan 8.360 nan 0.000 0.460 277 K N 0.652 121.057 120.400 0.007 0.000 2.025 277 K HA -0.118 4.204 4.320 0.003 0.000 0.207 277 K C 2.097 178.711 176.600 0.024 0.000 1.049 277 K CA 1.077 57.373 56.287 0.015 0.000 0.933 277 K CB -0.164 32.372 32.500 0.060 0.000 0.714 277 K HN 0.148 nan 8.250 nan 0.000 0.438 278 I N 2.112 122.618 120.570 -0.107 0.000 2.399 278 I HA -0.278 3.894 4.170 0.003 0.000 0.254 278 I C 1.515 177.606 176.117 -0.044 0.000 1.146 278 I CA 1.611 62.816 61.300 -0.157 0.000 1.412 278 I CB -0.020 37.665 38.000 -0.525 0.000 1.076 278 I HN 0.151 nan 8.210 nan 0.000 0.432 279 K N 0.400 120.780 120.400 -0.035 0.000 2.148 279 K HA -0.155 4.166 4.320 0.003 0.000 0.204 279 K C 1.534 178.140 176.600 0.009 0.000 1.050 279 K CA 1.635 57.917 56.287 -0.009 0.000 0.942 279 K CB -0.078 32.416 32.500 -0.010 0.000 0.724 279 K HN 0.498 nan 8.250 nan 0.000 0.446 280 K N -1.218 119.192 120.400 0.017 0.000 2.438 280 K HA 0.189 4.511 4.320 0.003 0.000 0.206 280 K C 0.134 176.754 176.600 0.033 0.000 1.081 280 K CA -0.180 56.118 56.287 0.017 0.000 1.053 280 K CB 1.194 33.693 32.500 -0.000 0.000 0.908 280 K HN -0.200 nan 8.250 nan 0.000 0.556 281 S N 3.120 118.865 115.700 0.074 0.000 2.605 281 S HA 0.386 4.858 4.470 0.003 0.000 0.308 281 S C -2.701 172.038 174.600 0.232 0.000 1.113 281 S CA -1.682 56.587 58.200 0.116 0.000 1.049 281 S CB 1.174 64.403 63.200 0.048 0.000 1.001 281 S HN 0.076 nan 8.310 nan 0.000 0.480 282 P HA 0.058 nan 4.420 nan 0.000 0.267 282 P C 0.643 178.112 177.300 0.281 0.000 1.205 282 P CA -0.412 62.803 63.100 0.191 0.000 0.765 282 P CB 0.697 32.478 31.700 0.135 0.000 0.828 283 L N 4.494 125.796 121.223 0.133 0.000 2.465 283 L HA -0.069 4.272 4.340 0.003 0.000 0.224 283 L C 1.968 178.922 176.870 0.140 0.000 1.145 283 L CA 1.984 56.790 54.840 -0.056 0.000 0.834 283 L CB -1.409 40.409 42.059 -0.402 0.000 0.944 283 L HN 0.409 nan 8.230 nan 0.000 0.451 284 T N -4.011 110.656 114.554 0.189 0.000 3.113 284 T HA -0.051 4.301 4.350 0.003 0.000 0.263 284 T C 1.918 176.715 174.700 0.162 0.000 1.143 284 T CA 0.901 63.113 62.100 0.186 0.000 1.090 284 T CB -0.587 68.370 68.868 0.148 0.000 0.922 284 T HN 0.379 nan 8.240 nan 0.000 0.521 285 I N 0.177 120.852 120.570 0.174 0.000 2.315 285 I HA -0.116 4.056 4.170 0.003 0.000 0.248 285 I C 2.794 178.980 176.117 0.115 0.000 1.117 285 I CA 0.887 62.268 61.300 0.135 0.000 1.404 285 I CB -0.346 37.738 38.000 0.140 0.000 1.071 285 I HN 0.454 nan 8.210 nan 0.000 0.419 286 C N -0.432 118.949 119.300 0.136 0.000 2.520 286 C HA 0.030 4.491 4.460 0.003 0.000 0.291 286 C C 0.710 175.659 174.990 -0.068 0.000 1.364 286 C CA -0.057 58.974 59.018 0.021 0.000 1.781 286 C CB -0.293 27.396 27.740 -0.085 0.000 2.171 286 C HN 0.339 nan 8.230 nan 0.000 0.516 287 Y N 1.140 121.571 120.300 0.219 0.000 2.686 287 Y HA 0.359 4.910 4.550 0.003 0.000 0.331 287 Y C -1.860 174.137 175.900 0.162 0.000 0.996 287 Y CA -2.336 55.880 58.100 0.193 0.000 1.293 287 Y CB 0.325 38.940 38.460 0.259 0.000 1.092 287 Y HN 0.222 nan 8.280 nan 0.000 0.524 288 P HA -0.188 nan 4.420 nan 0.000 0.221 288 P C 1.153 178.549 177.300 0.160 0.000 1.145 288 P CA 1.370 64.575 63.100 0.174 0.000 0.795 288 P CB 0.458 32.236 31.700 0.130 0.000 0.775 289 E N -1.931 118.388 120.200 0.199 0.000 2.479 289 E HA -0.057 4.295 4.350 0.003 0.000 0.193 289 E C -0.044 176.640 176.600 0.139 0.000 1.049 289 E CA -0.421 56.071 56.400 0.155 0.000 0.870 289 E CB -0.121 29.677 29.700 0.163 0.000 0.944 289 E HN 0.126 nan 8.360 nan 0.000 0.492 290 Y N 0.636 120.914 120.300 -0.036 0.000 2.729 290 Y HA 0.037 4.588 4.550 0.003 0.000 0.331 290 Y C 0.524 176.320 175.900 -0.173 0.000 1.208 290 Y CA 0.284 58.196 58.100 -0.314 0.000 1.521 290 Y CB 0.753 38.950 38.460 -0.437 0.000 1.233 290 Y HN -0.011 nan 8.280 nan 0.000 0.539 291 A N 4.990 127.499 122.820 -0.519 0.000 2.390 291 A HA 0.382 4.704 4.320 0.003 0.000 0.232 291 A C 1.262 178.472 177.584 -0.624 0.000 1.233 291 A CA 0.356 52.132 52.037 -0.434 0.000 0.907 291 A CB -0.577 18.304 19.000 -0.198 0.000 0.967 291 A HN 0.892 nan 8.150 nan 0.000 0.512 292 G N 0.175 108.257 108.800 -1.196 0.000 2.553 292 G HA2 0.412 4.373 3.960 0.003 0.000 0.278 292 G HA3 0.412 4.373 3.960 0.003 0.000 0.278 292 G C 0.452 174.970 174.900 -0.637 0.000 1.349 292 G CA 0.472 45.080 45.100 -0.820 0.000 1.037 292 G HN 0.699 nan 8.290 nan 0.000 0.508 293 S N -0.985 114.581 115.700 -0.223 0.000 2.730 293 S HA 0.248 4.720 4.470 0.003 0.000 0.284 293 S C 0.546 175.195 174.600 0.082 0.000 1.153 293 S CA -0.583 57.574 58.200 -0.071 0.000 0.995 293 S CB 1.315 64.495 63.200 -0.035 0.000 1.058 293 S HN 0.728 nan 8.310 nan 0.000 0.552 294 N N 1.158 119.894 118.700 0.059 0.000 3.210 294 N HA 0.063 4.805 4.740 0.003 0.000 0.314 294 N C -0.184 175.347 175.510 0.035 0.000 1.291 294 N CA -0.162 52.926 53.050 0.062 0.000 1.202 294 N CB -0.897 37.612 38.487 0.037 0.000 1.475 294 N HN 0.773 nan 8.380 nan 0.000 0.554 295 T N -3.981 110.609 114.554 0.060 0.000 2.907 295 T HA 0.220 4.571 4.350 0.003 0.000 0.292 295 T C 0.677 175.429 174.700 0.087 0.000 1.043 295 T CA -0.894 61.245 62.100 0.065 0.000 1.003 295 T CB 1.466 70.375 68.868 0.068 0.000 1.084 295 T HN 0.135 nan 8.240 nan 0.000 0.483 296 Y N 2.104 122.393 120.300 -0.018 0.000 2.049 296 Y HA -0.141 4.410 4.550 0.003 0.000 0.277 296 Y C 2.263 178.225 175.900 0.103 0.000 1.143 296 Y CA 2.331 60.454 58.100 0.040 0.000 1.115 296 Y CB -0.361 38.114 38.460 0.025 0.000 0.975 296 Y HN 0.839 nan 8.280 nan 0.000 0.487 297 E N 0.358 120.622 120.200 0.107 0.000 2.058 297 E HA -0.218 4.134 4.350 0.003 0.000 0.194 297 E C 2.208 178.787 176.600 -0.034 0.000 0.997 297 E CA 1.848 58.230 56.400 -0.031 0.000 0.801 297 E CB -0.290 29.436 29.700 0.043 0.000 0.746 297 E HN 0.604 nan 8.360 nan 0.000 0.450 298 E N -0.256 119.971 120.200 0.046 0.000 2.028 298 E HA -0.152 4.199 4.350 0.003 0.000 0.191 298 E C 2.037 178.733 176.600 0.161 0.000 0.988 298 E CA 0.959 57.421 56.400 0.104 0.000 0.799 298 E CB -0.125 29.647 29.700 0.119 0.000 0.755 298 E HN 0.273 nan 8.360 nan 0.000 0.447 299 A N 1.004 123.906 122.820 0.137 0.000 1.969 299 A HA -0.050 4.271 4.320 0.003 0.000 0.218 299 A C 2.269 179.921 177.584 0.114 0.000 1.169 299 A CA 1.517 53.585 52.037 0.052 0.000 0.635 299 A CB -0.418 18.593 19.000 0.018 0.000 0.810 299 A HN 0.321 nan 8.150 nan 0.000 0.445 300 A N 0.017 122.877 122.820 0.066 0.000 1.873 300 A HA 0.202 4.524 4.320 0.003 0.000 0.215 300 A C 2.508 180.131 177.584 0.065 0.000 1.186 300 A CA 1.926 53.931 52.037 -0.055 0.000 0.616 300 A CB -1.051 17.669 19.000 -0.466 0.000 0.823 300 A HN 1.021 nan 8.150 nan 0.000 0.442 301 A N -1.586 121.243 122.820 0.015 0.000 1.933 301 A HA -0.139 4.183 4.320 0.003 0.000 0.218 301 A C 2.126 179.760 177.584 0.083 0.000 1.175 301 A CA 1.696 53.777 52.037 0.073 0.000 0.628 301 A CB -0.834 18.186 19.000 0.033 0.000 0.814 301 A HN 0.725 nan 8.150 nan 0.000 0.444 302 Y N 0.477 120.757 120.300 -0.033 0.000 2.128 302 Y HA -0.200 4.352 4.550 0.003 0.000 0.284 302 Y C 2.007 177.799 175.900 -0.180 0.000 1.154 302 Y CA 1.994 60.038 58.100 -0.094 0.000 1.149 302 Y CB -0.189 38.197 38.460 -0.124 0.000 0.976 302 Y HN 0.280 nan 8.280 nan 0.000 0.505 303 I N 0.077 120.629 120.570 -0.031 0.000 2.315 303 I HA -0.302 3.870 4.170 0.003 0.000 0.248 303 I C 2.543 178.660 176.117 0.000 0.000 1.117 303 I CA 1.563 62.837 61.300 -0.042 0.000 1.404 303 I CB -0.514 37.507 38.000 0.036 0.000 1.071 303 I HN 0.358 nan 8.210 nan 0.000 0.419 304 Q N 0.658 120.452 119.800 -0.010 0.000 2.030 304 Q HA -0.254 4.087 4.340 0.003 0.000 0.204 304 Q C 2.528 178.501 176.000 -0.045 0.000 0.986 304 Q CA 2.494 58.281 55.803 -0.027 0.000 0.843 304 Q CB -0.142 28.658 28.738 0.103 0.000 0.904 304 Q HN 0.553 nan 8.270 nan 0.000 0.420 305 C N 1.059 120.295 119.300 -0.106 0.000 2.425 305 C HA -0.101 4.361 4.460 0.003 0.000 0.277 305 C C 2.663 177.526 174.990 -0.211 0.000 1.280 305 C CA 0.549 59.474 59.018 -0.156 0.000 1.744 305 C CB -0.833 26.790 27.740 -0.194 0.000 1.989 305 C HN 0.608 nan 8.230 nan 0.000 0.491 306 Q N 0.163 119.761 119.800 -0.337 0.000 2.061 306 Q HA -0.136 4.206 4.340 0.003 0.000 0.204 306 Q C 1.935 177.804 176.000 -0.218 0.000 0.984 306 Q CA 1.742 57.331 55.803 -0.358 0.000 0.846 306 Q CB -0.727 27.716 28.738 -0.492 0.000 0.902 306 Q HN 0.703 nan 8.270 nan 0.000 0.421 307 F N 1.339 121.184 119.950 -0.175 0.000 2.128 307 F HA -0.092 4.437 4.527 0.003 0.000 0.295 307 F C 2.299 178.060 175.800 -0.065 0.000 1.100 307 F CA 1.115 59.012 58.000 -0.171 0.000 1.260 307 F CB -0.199 38.550 39.000 -0.418 0.000 1.009 307 F HN 0.139 nan 8.300 nan 0.000 0.476 308 E N -0.274 119.976 120.200 0.083 0.000 2.265 308 E HA -0.236 4.116 4.350 0.003 0.000 0.196 308 E C 1.364 177.999 176.600 0.059 0.000 0.996 308 E CA 1.232 57.683 56.400 0.084 0.000 0.832 308 E CB -0.287 29.420 29.700 0.011 0.000 0.756 308 E HN 0.435 nan 8.360 nan 0.000 0.491 309 D N 0.355 120.756 120.400 0.001 0.000 2.219 309 D HA -0.099 4.542 4.640 0.003 0.000 0.205 309 D C 1.583 177.878 176.300 -0.009 0.000 0.970 309 D CA 0.618 54.600 54.000 -0.031 0.000 0.851 309 D CB 0.128 40.875 40.800 -0.089 0.000 0.943 309 D HN 0.096 nan 8.370 nan 0.000 0.488 310 L N 0.088 121.329 121.223 0.030 0.000 2.362 310 L HA -0.071 4.271 4.340 0.003 0.000 0.219 310 L C 0.911 177.782 176.870 0.002 0.000 1.134 310 L CA 0.033 54.889 54.840 0.025 0.000 0.807 310 L CB -0.599 41.509 42.059 0.081 0.000 0.927 310 L HN 0.047 nan 8.230 nan 0.000 0.447 311 N N 1.436 120.154 118.700 0.029 0.000 2.427 311 N HA -0.050 4.692 4.740 0.003 0.000 0.269 311 N C 0.656 176.151 175.510 -0.024 0.000 1.235 311 N CA 0.560 53.601 53.050 -0.014 0.000 0.934 311 N CB 0.723 39.218 38.487 0.014 0.000 1.121 311 N HN 0.102 nan 8.380 nan 0.000 0.480 312 K N 2.349 122.727 120.400 -0.036 0.000 2.486 312 K HA 0.028 4.350 4.320 0.003 0.000 0.194 312 K C -0.190 176.395 176.600 -0.024 0.000 1.033 312 K CA 0.681 56.951 56.287 -0.028 0.000 1.004 312 K CB 0.267 32.750 32.500 -0.028 0.000 0.798 312 K HN 0.473 nan 8.250 nan 0.000 0.495 313 R N 0.005 120.490 120.500 -0.026 0.000 2.674 313 R HA 0.200 4.542 4.340 0.003 0.000 0.270 313 R C -0.003 176.283 176.300 -0.024 0.000 1.492 313 R CA -0.272 55.814 56.100 -0.022 0.000 1.624 313 R CB 0.120 30.408 30.300 -0.020 0.000 1.307 313 R HN -0.119 nan 8.270 nan 0.000 0.683 314 K N 0.511 120.897 120.400 -0.023 0.000 2.113 314 K HA -0.172 4.150 4.320 0.003 0.000 0.208 314 K C 0.431 177.015 176.600 -0.027 0.000 1.047 314 K CA 1.706 57.977 56.287 -0.026 0.000 0.928 314 K CB 0.122 32.608 32.500 -0.024 0.000 0.716 314 K HN 0.328 nan 8.250 nan 0.000 0.446 315 D N -0.511 119.877 120.400 -0.021 0.000 2.277 315 D HA -0.072 4.569 4.640 0.003 0.000 0.208 315 D C 1.664 177.955 176.300 -0.015 0.000 0.962 315 D CA 1.367 55.357 54.000 -0.017 0.000 0.865 315 D CB 0.147 40.940 40.800 -0.013 0.000 0.939 315 D HN 0.385 nan 8.370 nan 0.000 0.510 316 T N -3.144 111.400 114.554 -0.016 0.000 3.003 316 T HA 0.204 4.556 4.350 0.003 0.000 0.261 316 T C 0.595 175.287 174.700 -0.014 0.000 1.003 316 T CA -0.360 61.733 62.100 -0.013 0.000 0.917 316 T CB 0.755 69.616 68.868 -0.012 0.000 1.084 316 T HN -0.223 nan 8.240 nan 0.000 0.522 317 K N 1.653 122.039 120.400 -0.023 0.000 2.507 317 K HA 0.465 4.787 4.320 0.003 0.000 0.252 317 K C -1.186 175.379 176.600 -0.059 0.000 0.943 317 K CA -0.410 55.860 56.287 -0.028 0.000 0.808 317 K CB 1.555 34.038 32.500 -0.027 0.000 1.142 317 K HN 0.005 nan 8.250 nan 0.000 0.426 318 E N 4.162 124.309 120.200 -0.088 0.000 2.204 318 E HA 0.396 4.748 4.350 0.003 0.000 0.276 318 E C -0.544 175.852 176.600 -0.341 0.000 0.974 318 E CA -0.687 55.567 56.400 -0.245 0.000 0.815 318 E CB 1.295 30.798 29.700 -0.330 0.000 1.119 318 E HN 0.589 nan 8.360 nan 0.000 0.393 319 I N 3.469 123.804 120.570 -0.392 0.000 2.436 319 I HA 0.202 4.374 4.170 0.003 0.000 0.289 319 I C -0.988 174.887 176.117 -0.403 0.000 1.010 319 I CA -0.850 60.309 61.300 -0.235 0.000 1.098 319 I CB 1.042 39.044 38.000 0.003 0.000 1.266 319 I HN 0.388 nan 8.210 nan 0.000 0.434 320 Y N 4.131 124.491 120.300 0.100 0.000 2.700 320 Y HA 0.280 4.832 4.550 0.004 0.000 0.333 320 Y C 0.644 176.638 175.900 0.158 0.000 1.036 320 Y CA -0.667 57.502 58.100 0.114 0.000 1.287 320 Y CB 0.491 39.053 38.460 0.169 0.000 1.132 320 Y HN 0.405 nan 8.280 nan 0.000 0.510 321 T N 3.771 118.377 114.554 0.087 0.000 2.856 321 T HA 0.291 4.643 4.350 0.003 0.000 0.292 321 T C -0.408 174.230 174.700 -0.103 0.000 0.980 321 T CA -0.403 61.704 62.100 0.012 0.000 1.091 321 T CB 0.283 69.078 68.868 -0.121 0.000 0.936 321 T HN 0.518 nan 8.240 nan 0.000 0.503 322 H N 1.314 120.387 119.070 0.005 0.000 2.865 322 H HA 0.302 4.860 4.556 0.003 0.000 0.362 322 H C -1.117 174.062 175.328 -0.248 0.000 1.114 322 H CA -0.649 55.379 56.048 -0.034 0.000 1.208 322 H CB 1.391 31.101 29.762 -0.086 0.000 1.727 322 H HN 0.451 nan 8.280 nan 0.000 0.534 323 F N 1.945 121.895 119.950 0.001 0.000 2.411 323 F HA 0.311 4.840 4.527 0.003 0.000 0.350 323 F C 1.002 176.757 175.800 -0.075 0.000 1.114 323 F CA -0.245 57.733 58.000 -0.037 0.000 1.135 323 F CB 1.562 40.566 39.000 0.007 0.000 1.120 323 F HN 0.392 nan 8.300 nan 0.000 0.495 324 T N -0.732 113.823 114.554 0.002 0.000 2.883 324 T HA 0.487 4.839 4.350 0.003 0.000 0.296 324 T C -1.375 173.322 174.700 -0.004 0.000 1.117 324 T CA -0.957 61.097 62.100 -0.077 0.000 1.006 324 T CB 1.533 70.203 68.868 -0.330 0.000 1.191 324 T HN 0.708 nan 8.240 nan 0.000 0.508 325 C N 2.255 121.544 119.300 -0.018 0.000 2.437 325 C HA 0.781 5.242 4.460 0.003 0.000 0.307 325 C C 1.829 176.799 174.990 -0.033 0.000 1.093 325 C CA 0.030 59.046 59.018 -0.003 0.000 1.463 325 C CB -1.205 26.539 27.740 0.005 0.000 1.926 325 C HN 1.134 nan 8.230 nan 0.000 0.420 326 A N 3.409 126.210 122.820 -0.031 0.000 2.032 326 A HA -0.139 4.183 4.320 0.003 0.000 0.221 326 A C 2.100 179.646 177.584 -0.063 0.000 1.165 326 A CA 2.563 54.579 52.037 -0.035 0.000 0.645 326 A CB -0.618 18.375 19.000 -0.012 0.000 0.807 326 A HN 1.131 nan 8.150 nan 0.000 0.453 327 T N -2.859 111.650 114.554 -0.075 0.000 3.113 327 T HA 0.064 4.416 4.350 0.003 0.000 0.256 327 T C 0.362 175.007 174.700 -0.090 0.000 1.131 327 T CA 0.530 62.565 62.100 -0.108 0.000 1.074 327 T CB -0.128 68.647 68.868 -0.155 0.000 0.944 327 T HN 0.305 nan 8.240 nan 0.000 0.516 328 D N 1.471 121.834 120.400 -0.062 0.000 2.396 328 D HA 0.262 4.904 4.640 0.003 0.000 0.225 328 D C 0.969 177.246 176.300 -0.039 0.000 1.121 328 D CA -0.219 53.756 54.000 -0.042 0.000 0.853 328 D CB 1.505 42.291 40.800 -0.024 0.000 1.043 328 D HN 0.010 nan 8.370 nan 0.000 0.500 329 T N 3.198 117.724 114.554 -0.047 0.000 2.720 329 T HA -0.179 4.173 4.350 0.003 0.000 0.268 329 T C 1.731 176.422 174.700 -0.014 0.000 1.037 329 T CA 1.056 63.120 62.100 -0.061 0.000 1.144 329 T CB 0.143 68.967 68.868 -0.072 0.000 0.864 329 T HN 0.400 nan 8.240 nan 0.000 0.444 330 K N 0.924 121.351 120.400 0.045 0.000 2.057 330 K HA -0.092 4.229 4.320 0.003 0.000 0.207 330 K C 2.439 179.191 176.600 0.253 0.000 1.049 330 K CA 1.091 57.481 56.287 0.173 0.000 0.931 330 K CB -0.220 32.369 32.500 0.149 0.000 0.714 330 K HN 0.353 nan 8.250 nan 0.000 0.440 331 N N 0.263 119.028 118.700 0.109 0.000 2.084 331 N HA -0.156 4.585 4.740 0.003 0.000 0.190 331 N C 1.732 177.291 175.510 0.082 0.000 1.030 331 N CA 1.324 54.425 53.050 0.085 0.000 0.849 331 N CB 0.105 38.601 38.487 0.016 0.000 1.012 331 N HN -0.040 nan 8.380 nan 0.000 0.423 332 V N 1.411 121.336 119.914 0.019 0.000 2.427 332 V HA -0.210 3.912 4.120 0.003 0.000 0.248 332 V C 2.628 178.738 176.094 0.026 0.000 1.051 332 V CA 1.682 63.973 62.300 -0.015 0.000 1.048 332 V CB -0.717 31.066 31.823 -0.066 0.000 0.666 332 V HN 0.433 nan 8.190 nan 0.000 0.456 333 Q N -0.392 119.406 119.800 -0.004 0.000 2.030 333 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 333 Q C 2.137 178.095 176.000 -0.069 0.000 0.986 333 Q CA 2.372 58.115 55.803 -0.099 0.000 0.843 333 Q CB -0.222 28.391 28.738 -0.208 0.000 0.904 333 Q HN 0.592 nan 8.270 nan 0.000 0.420 334 F N -0.520 119.447 119.950 0.030 0.000 2.234 334 F HA -0.160 4.369 4.527 0.004 0.000 0.299 334 F C 2.223 178.056 175.800 0.054 0.000 1.087 334 F CA 0.735 58.768 58.000 0.054 0.000 1.340 334 F CB -0.342 38.683 39.000 0.042 0.000 1.031 334 F HN -0.027 nan 8.300 nan 0.000 0.500 335 V N -0.803 119.216 119.914 0.176 0.000 2.323 335 V HA -0.282 3.840 4.120 0.003 0.000 0.244 335 V C 2.127 178.236 176.094 0.025 0.000 1.041 335 V CA 1.571 63.873 62.300 0.002 0.000 1.025 335 V CB -0.712 31.000 31.823 -0.184 0.000 0.656 335 V HN 0.267 nan 8.190 nan 0.000 0.451 336 F N 1.546 121.498 119.950 0.003 0.000 2.234 336 F HA -0.147 4.382 4.527 0.002 0.000 0.299 336 F C 2.099 178.005 175.800 0.178 0.000 1.087 336 F CA 1.842 59.889 58.000 0.079 0.000 1.340 336 F CB -0.332 38.679 39.000 0.018 0.000 1.031 336 F HN 0.339 nan 8.300 nan 0.000 0.500 337 D N -0.059 120.429 120.400 0.148 0.000 2.097 337 D HA -0.177 4.465 4.640 0.003 0.000 0.195 337 D C 2.240 178.564 176.300 0.040 0.000 0.989 337 D CA 1.477 55.587 54.000 0.184 0.000 0.827 337 D CB -0.254 40.621 40.800 0.126 0.000 0.966 337 D HN 0.231 nan 8.370 nan 0.000 0.456 338 A N -0.139 122.712 122.820 0.051 0.000 1.930 338 A HA -0.076 4.246 4.320 0.003 0.000 0.217 338 A C 2.503 180.088 177.584 0.001 0.000 1.175 338 A CA 1.406 53.485 52.037 0.069 0.000 0.627 338 A CB -0.834 18.279 19.000 0.187 0.000 0.815 338 A HN 0.237 nan 8.150 nan 0.000 0.443 339 V N 0.314 120.171 119.914 -0.096 0.000 2.295 339 V HA -0.241 3.880 4.120 0.003 0.000 0.246 339 V C 3.067 179.036 176.094 -0.208 0.000 1.049 339 V CA 2.543 64.763 62.300 -0.133 0.000 1.024 339 V CB -1.123 30.621 31.823 -0.132 0.000 0.648 339 V HN 0.837 nan 8.190 nan 0.000 0.447 340 T N -2.278 112.078 114.554 -0.330 0.000 2.962 340 T HA -0.212 4.140 4.350 0.003 0.000 0.270 340 T C 1.568 176.170 174.700 -0.163 0.000 1.088 340 T CA 1.623 63.581 62.100 -0.236 0.000 1.127 340 T CB -0.415 68.321 68.868 -0.220 0.000 0.883 340 T HN 0.422 nan 8.240 nan 0.000 0.493 341 D N 0.816 121.132 120.400 -0.139 0.000 2.144 341 D HA -0.018 4.624 4.640 0.003 0.000 0.200 341 D C 2.154 178.389 176.300 -0.109 0.000 0.978 341 D CA 0.781 54.717 54.000 -0.106 0.000 0.833 341 D CB -0.246 40.520 40.800 -0.057 0.000 0.961 341 D HN 0.350 nan 8.370 nan 0.000 0.470 342 V N 1.029 120.862 119.914 -0.134 0.000 2.913 342 V HA -0.100 4.022 4.120 0.003 0.000 0.260 342 V C 1.517 177.486 176.094 -0.209 0.000 1.098 342 V CA 0.671 62.846 62.300 -0.209 0.000 1.121 342 V CB -0.126 31.474 31.823 -0.371 0.000 0.714 342 V HN 0.093 nan 8.190 nan 0.000 0.487 343 I N 0.000 120.473 120.570 -0.161 0.000 2.984 343 I HA 0.000 4.172 4.170 0.003 0.000 0.288 343 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 343 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 343 I HN 0.000 nan 8.210 nan 0.000 0.494