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 2w43_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIILAFDIFG TVLDTSTVIQ EFRNKQLEYT WLLTIMGKYV EFEEITKITL DATA SEQUENCE RYILKVRGEE SKFDEELNKW KNLKAYEDTK YLKEISEIAE VYALSNGSIN DATA SEQUENCE EVKQHLERNG LLRYFKGIFS AESVKEYKPS PKVYKYFLDS IGAKEAFLVS DATA SEQUENCE SNAFDVIGAK NAGMRSIFVN RKNTIVDPIG GKPDVIVNDF KELYEWILRY DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 I N 5.199 125.880 120.570 0.185 0.000 2.533 2 I HA 0.699 4.868 4.170 -0.002 0.000 0.290 2 I C -1.647 174.638 176.117 0.280 0.000 1.056 2 I CA -0.613 60.855 61.300 0.279 0.000 1.057 2 I CB 1.237 39.386 38.000 0.249 0.000 1.240 2 I HN 0.777 nan 8.210 nan 0.000 0.423 3 I N 7.965 128.750 120.570 0.359 0.000 2.378 3 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 3 I C -0.915 175.449 176.117 0.412 0.000 0.992 3 I CA -0.593 60.940 61.300 0.389 0.000 1.154 3 I CB 1.521 39.738 38.000 0.362 0.000 1.315 3 I HN 0.376 nan 8.210 nan 0.000 0.448 4 L N 6.172 127.611 121.223 0.360 0.000 2.333 4 L HA 0.738 5.077 4.340 -0.002 0.000 0.280 4 L C -0.150 176.842 176.870 0.204 0.000 1.004 4 L CA -0.692 54.243 54.840 0.158 0.000 0.820 4 L CB 1.898 43.939 42.059 -0.030 0.000 1.247 4 L HN 0.628 nan 8.230 nan 0.000 0.416 5 A N 3.523 126.332 122.820 -0.019 0.000 2.285 5 A HA 0.710 5.029 4.320 -0.002 0.000 0.310 5 A C -1.042 176.469 177.584 -0.122 0.000 1.266 5 A CA -0.313 51.665 52.037 -0.099 0.000 0.832 5 A CB 0.231 18.848 19.000 -0.639 0.000 1.163 5 A HN 0.498 nan 8.150 nan 0.000 0.499 6 F N 1.668 121.686 119.950 0.113 0.000 2.411 6 F HA 0.263 4.789 4.527 -0.002 0.000 0.350 6 F C 0.882 176.752 175.800 0.116 0.000 1.114 6 F CA 0.016 58.099 58.000 0.138 0.000 1.135 6 F CB 1.090 40.257 39.000 0.279 0.000 1.120 6 F HN 0.713 nan 8.300 nan 0.000 0.495 7 D N 2.571 123.105 120.400 0.223 0.000 2.378 7 D HA 0.049 4.688 4.640 -0.002 0.000 0.238 7 D C 0.668 177.082 176.300 0.191 0.000 1.180 7 D CA 0.306 54.409 54.000 0.172 0.000 0.895 7 D CB 0.737 41.625 40.800 0.146 0.000 1.192 7 D HN 0.254 nan 8.370 nan 0.000 0.438 8 I N 0.900 121.486 120.570 0.027 0.000 3.393 8 I HA 0.076 4.246 4.170 -0.002 0.000 0.250 8 I C 0.483 176.475 176.117 -0.208 0.000 1.122 8 I CA 0.063 61.254 61.300 -0.181 0.000 1.484 8 I CB -0.903 36.782 38.000 -0.525 0.000 1.468 8 I HN 0.292 nan 8.210 nan 0.000 0.461 9 F N 2.266 122.258 119.950 0.071 0.000 2.466 9 F HA 0.460 4.985 4.527 -0.004 0.000 0.363 9 F C 1.433 177.324 175.800 0.151 0.000 1.109 9 F CA 0.563 58.604 58.000 0.069 0.000 1.161 9 F CB -0.035 39.074 39.000 0.181 0.000 1.117 9 F HN 0.422 nan 8.300 nan 0.000 0.539 10 G N 2.092 111.069 108.800 0.294 0.000 2.194 10 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.236 10 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.236 10 G C 0.887 175.992 174.900 0.341 0.000 0.987 10 G CA 0.468 45.761 45.100 0.321 0.000 0.635 10 G HN 0.609 nan 8.290 nan 0.000 0.520 11 T N -0.687 114.042 114.554 0.293 0.000 3.151 11 T HA 0.277 4.626 4.350 -0.002 0.000 0.239 11 T C 2.264 177.148 174.700 0.306 0.000 0.979 11 T CA 1.330 63.607 62.100 0.295 0.000 1.194 11 T CB 0.141 69.203 68.868 0.324 0.000 0.982 11 T HN 0.187 nan 8.240 nan 0.000 0.428 12 V N 1.304 121.372 119.914 0.256 0.000 2.492 12 V HA 0.310 4.429 4.120 -0.002 0.000 0.241 12 V C 0.763 176.892 176.094 0.058 0.000 1.041 12 V CA 0.785 63.164 62.300 0.132 0.000 1.057 12 V CB -0.234 31.669 31.823 0.135 0.000 0.711 12 V HN 0.303 nan 8.190 nan 0.000 0.468 13 L N 1.290 122.496 121.223 -0.028 0.000 2.312 13 L HA 0.418 4.757 4.340 -0.002 0.000 0.281 13 L C -0.414 176.331 176.870 -0.208 0.000 1.070 13 L CA -0.401 54.340 54.840 -0.164 0.000 0.805 13 L CB 0.916 42.825 42.059 -0.251 0.000 1.174 13 L HN 0.124 nan 8.230 nan 0.000 0.434 14 D N 1.327 121.413 120.400 -0.524 0.000 2.316 14 D HA 0.081 4.720 4.640 -0.002 0.000 0.245 14 D C 0.871 177.016 176.300 -0.258 0.000 1.171 14 D CA -0.291 53.287 54.000 -0.704 0.000 0.856 14 D CB 1.434 41.581 40.800 -1.088 0.000 1.090 14 D HN 0.616 nan 8.370 nan 0.000 0.476 15 T N -0.108 114.408 114.554 -0.063 0.000 3.188 15 T HA 0.049 4.398 4.350 -0.002 0.000 0.250 15 T C 1.532 176.268 174.700 0.060 0.000 1.077 15 T CA -0.237 61.884 62.100 0.035 0.000 0.967 15 T CB -0.031 68.934 68.868 0.161 0.000 1.006 15 T HN 0.141 nan 8.240 nan 0.000 0.552 16 S N 2.364 118.071 115.700 0.012 0.000 2.442 16 S HA -0.100 4.369 4.470 -0.002 0.000 0.236 16 S C 2.249 176.873 174.600 0.040 0.000 1.007 16 S CA 1.614 59.836 58.200 0.037 0.000 0.965 16 S CB -0.594 62.618 63.200 0.020 0.000 0.773 16 S HN 0.915 nan 8.310 nan 0.000 0.504 17 T N -0.145 114.423 114.554 0.023 0.000 3.148 17 T HA 0.216 4.565 4.350 -0.002 0.000 0.253 17 T C 0.629 175.377 174.700 0.081 0.000 1.134 17 T CA 0.212 62.331 62.100 0.031 0.000 1.051 17 T CB -0.599 68.266 68.868 -0.005 0.000 0.959 17 T HN 0.269 nan 8.240 nan 0.000 0.525 18 V N -1.525 118.478 119.914 0.148 0.000 3.193 18 V HA 0.621 4.740 4.120 -0.002 0.000 0.320 18 V C 0.189 176.414 176.094 0.218 0.000 1.112 18 V CA -1.942 60.499 62.300 0.235 0.000 1.026 18 V CB 1.092 33.202 31.823 0.479 0.000 1.128 18 V HN 0.217 nan 8.190 nan 0.000 0.452 19 I N 1.522 122.244 120.570 0.254 0.000 2.587 19 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 19 I C 1.584 177.816 176.117 0.192 0.000 1.134 19 I CA 0.286 61.697 61.300 0.186 0.000 1.410 19 I CB 1.054 39.143 38.000 0.149 0.000 1.392 19 I HN 0.908 nan 8.210 nan 0.000 0.545 20 Q N 4.808 124.672 119.800 0.107 0.000 2.135 20 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 20 Q C 1.566 177.582 176.000 0.027 0.000 0.981 20 Q CA 1.916 57.755 55.803 0.060 0.000 0.856 20 Q CB 0.123 28.892 28.738 0.053 0.000 0.902 20 Q HN 0.608 nan 8.270 nan 0.000 0.425 21 E N -0.648 119.585 120.200 0.055 0.000 2.153 21 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 21 E C 1.497 178.123 176.600 0.044 0.000 0.988 21 E CA 1.236 57.661 56.400 0.042 0.000 0.811 21 E CB -0.419 29.316 29.700 0.057 0.000 0.746 21 E HN 0.575 nan 8.360 nan 0.000 0.466 22 F N 0.938 120.855 119.950 -0.055 0.000 2.128 22 F HA -0.102 4.424 4.527 -0.002 0.000 0.295 22 F C 2.325 178.026 175.800 -0.164 0.000 1.100 22 F CA 1.068 59.001 58.000 -0.111 0.000 1.260 22 F CB 0.033 38.959 39.000 -0.123 0.000 1.009 22 F HN -0.131 nan 8.300 nan 0.000 0.476 23 R N 1.507 121.574 120.500 -0.721 0.000 2.091 23 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 23 R C 1.769 177.800 176.300 -0.448 0.000 1.136 23 R CA 2.214 57.879 56.100 -0.724 0.000 0.959 23 R CB -1.148 28.975 30.300 -0.295 0.000 0.856 23 R HN 0.351 nan 8.270 nan 0.000 0.437 24 N N 0.439 118.979 118.700 -0.267 0.000 2.120 24 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 24 N C 1.479 176.815 175.510 -0.290 0.000 1.024 24 N CA 1.489 54.402 53.050 -0.227 0.000 0.852 24 N CB -0.328 38.093 38.487 -0.111 0.000 1.003 24 N HN 0.176 nan 8.380 nan 0.000 0.424 25 K N 1.387 121.640 120.400 -0.245 0.000 2.097 25 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 25 K C 1.982 178.397 176.600 -0.308 0.000 1.050 25 K CA 0.917 57.067 56.287 -0.228 0.000 0.938 25 K CB -0.170 32.256 32.500 -0.124 0.000 0.718 25 K HN 0.221 nan 8.250 nan 0.000 0.442 26 Q N 0.135 119.683 119.800 -0.419 0.000 2.061 26 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 26 Q C 1.983 177.694 176.000 -0.482 0.000 0.984 26 Q CA 1.665 57.172 55.803 -0.492 0.000 0.846 26 Q CB -0.110 28.148 28.738 -0.800 0.000 0.902 26 Q HN 0.381 nan 8.270 nan 0.000 0.421 27 L N 0.406 121.301 121.223 -0.547 0.000 2.017 27 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 27 L C 2.593 178.795 176.870 -1.113 0.000 1.073 27 L CA 1.563 55.936 54.840 -0.778 0.000 0.745 27 L CB -0.486 41.081 42.059 -0.821 0.000 0.894 27 L HN 0.392 nan 8.230 nan 0.000 0.432 28 E N -0.611 119.088 120.200 -0.835 0.000 2.097 28 E HA -0.312 4.037 4.350 -0.002 0.000 0.196 28 E C 2.186 178.653 176.600 -0.222 0.000 1.000 28 E CA 1.653 57.735 56.400 -0.530 0.000 0.804 28 E CB -0.150 29.407 29.700 -0.239 0.000 0.740 28 E HN 0.373 nan 8.360 nan 0.000 0.454 29 Y N 1.410 121.491 120.300 -0.365 0.000 2.181 29 Y HA -0.202 4.351 4.550 0.005 0.000 0.288 29 Y C 2.628 178.399 175.900 -0.214 0.000 1.146 29 Y CA 1.950 59.898 58.100 -0.254 0.000 1.164 29 Y CB -0.930 37.361 38.460 -0.282 0.000 0.982 29 Y HN 0.225 nan 8.280 nan 0.000 0.515 30 T N -2.789 111.557 114.554 -0.347 0.000 2.720 30 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 30 T C 1.807 176.546 174.700 0.065 0.000 1.037 30 T CA 1.625 63.518 62.100 -0.346 0.000 1.144 30 T CB -0.871 67.703 68.868 -0.490 0.000 0.864 30 T HN 0.388 nan 8.240 nan 0.000 0.444 31 W N 1.509 122.778 121.300 -0.051 0.000 2.379 31 W HA 0.286 4.942 4.660 -0.006 0.000 0.307 31 W C 2.389 178.910 176.519 0.003 0.000 1.200 31 W CA -0.346 56.991 57.345 -0.013 0.000 1.297 31 W CB -1.360 28.059 29.460 -0.068 0.000 1.140 31 W HN 0.299 nan 8.180 nan 0.000 0.507 32 L N -0.305 121.054 121.223 0.226 0.000 2.046 32 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 32 L C 2.484 179.401 176.870 0.079 0.000 1.077 32 L CA 0.963 55.894 54.840 0.151 0.000 0.747 32 L CB -1.120 41.042 42.059 0.171 0.000 0.896 32 L HN -0.094 nan 8.230 nan 0.000 0.432 33 L N -0.723 120.482 121.223 -0.029 0.000 2.012 33 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 33 L C 2.667 179.581 176.870 0.072 0.000 1.073 33 L CA 1.684 56.489 54.840 -0.059 0.000 0.748 33 L CB -0.896 41.045 42.059 -0.197 0.000 0.891 33 L HN 0.271 nan 8.230 nan 0.000 0.431 34 T N 0.119 114.764 114.554 0.152 0.000 2.684 34 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 34 T C 1.885 176.649 174.700 0.107 0.000 1.036 34 T CA 1.523 63.720 62.100 0.162 0.000 1.148 34 T CB -0.260 68.747 68.868 0.232 0.000 0.863 34 T HN 0.200 nan 8.240 nan 0.000 0.436 35 I N 0.761 121.393 120.570 0.103 0.000 2.226 35 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 35 I C 2.424 178.575 176.117 0.057 0.000 1.100 35 I CA 1.297 62.639 61.300 0.071 0.000 1.374 35 I CB -0.358 37.683 38.000 0.068 0.000 1.057 35 I HN 0.243 nan 8.210 nan 0.000 0.413 36 M N 0.064 119.700 119.600 0.060 0.000 2.549 36 M HA 0.027 4.506 4.480 -0.002 0.000 0.260 36 M C 1.438 177.766 176.300 0.046 0.000 1.076 36 M CA 1.100 56.430 55.300 0.049 0.000 1.090 36 M CB -0.260 32.370 32.600 0.050 0.000 1.418 36 M HN 0.505 nan 8.290 nan 0.000 0.486 37 G N 1.389 110.220 108.800 0.052 0.000 2.160 37 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.244 37 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.244 37 G C -0.202 174.732 174.900 0.057 0.000 1.022 37 G CA -0.025 45.104 45.100 0.048 0.000 0.741 37 G HN 0.299 nan 8.290 nan 0.000 0.508 38 K N -0.897 119.544 120.400 0.068 0.000 2.267 38 K HA 0.715 5.034 4.320 -0.002 0.000 0.246 38 K C -1.132 175.545 176.600 0.129 0.000 0.954 38 K CA -1.052 55.281 56.287 0.076 0.000 0.824 38 K CB 2.128 34.651 32.500 0.039 0.000 1.167 38 K HN 0.267 nan 8.250 nan 0.000 0.431 39 Y N 0.261 120.558 120.300 -0.007 0.000 2.406 39 Y HA 0.475 5.029 4.550 0.006 0.000 0.340 39 Y C -1.420 174.495 175.900 0.024 0.000 0.975 39 Y CA -0.802 57.302 58.100 0.005 0.000 1.056 39 Y CB 1.429 39.873 38.460 -0.025 0.000 1.210 39 Y HN 0.221 nan 8.280 nan 0.000 0.448 40 V N 5.602 125.049 119.914 -0.778 0.000 2.709 40 V HA 0.298 4.417 4.120 -0.002 0.000 0.308 40 V C -0.515 175.111 176.094 -0.779 0.000 1.062 40 V CA -1.202 60.721 62.300 -0.627 0.000 0.901 40 V CB 1.909 33.552 31.823 -0.301 0.000 1.003 40 V HN 0.804 nan 8.190 nan 0.000 0.425 41 E N 1.745 121.641 120.200 -0.507 0.000 2.418 41 E HA 0.022 4.371 4.350 -0.002 0.000 0.261 41 E C 0.364 177.015 176.600 0.085 0.000 1.070 41 E CA 0.098 56.446 56.400 -0.087 0.000 0.931 41 E CB 0.679 30.429 29.700 0.082 0.000 0.954 41 E HN 0.635 nan 8.360 nan 0.000 0.439 42 F N 2.338 122.370 119.950 0.138 0.000 2.171 42 F HA -0.202 4.322 4.527 -0.005 0.000 0.300 42 F C 2.208 178.015 175.800 0.011 0.000 1.090 42 F CA 1.915 59.948 58.000 0.055 0.000 1.293 42 F CB 0.074 39.184 39.000 0.184 0.000 1.013 42 F HN 0.626 nan 8.300 nan 0.000 0.486 43 E N -0.142 120.162 120.200 0.173 0.000 2.118 43 E HA -0.311 4.038 4.350 -0.002 0.000 0.195 43 E C 2.065 178.631 176.600 -0.056 0.000 0.992 43 E CA 1.544 57.986 56.400 0.069 0.000 0.804 43 E CB -0.174 29.615 29.700 0.148 0.000 0.741 43 E HN 0.484 nan 8.360 nan 0.000 0.458 44 E N 0.509 120.685 120.200 -0.041 0.000 2.112 44 E HA -0.097 4.252 4.350 -0.002 0.000 0.190 44 E C 1.936 178.484 176.600 -0.087 0.000 0.979 44 E CA 0.927 57.299 56.400 -0.046 0.000 0.814 44 E CB -0.175 29.508 29.700 -0.028 0.000 0.762 44 E HN 0.364 nan 8.360 nan 0.000 0.460 45 I N 0.355 120.826 120.570 -0.164 0.000 2.151 45 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 45 I C 2.173 178.129 176.117 -0.267 0.000 1.080 45 I CA 1.674 62.870 61.300 -0.174 0.000 1.339 45 I CB -0.575 37.206 38.000 -0.364 0.000 1.039 45 I HN 0.175 nan 8.210 nan 0.000 0.409 46 T N 0.683 114.957 114.554 -0.467 0.000 2.652 46 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 46 T C 1.898 176.488 174.700 -0.182 0.000 1.039 46 T CA 1.495 63.332 62.100 -0.438 0.000 1.153 46 T CB -0.206 68.268 68.868 -0.657 0.000 0.863 46 T HN 0.322 nan 8.240 nan 0.000 0.428 47 K N 0.417 120.759 120.400 -0.097 0.000 2.057 47 K HA 0.021 4.340 4.320 -0.002 0.000 0.207 47 K C 2.259 178.926 176.600 0.113 0.000 1.049 47 K CA 1.178 57.530 56.287 0.109 0.000 0.931 47 K CB -0.316 32.280 32.500 0.160 0.000 0.714 47 K HN 0.321 nan 8.250 nan 0.000 0.440 48 I N 1.055 121.627 120.570 0.004 0.000 2.252 48 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 48 I C 2.669 178.766 176.117 -0.033 0.000 1.102 48 I CA 1.602 62.882 61.300 -0.032 0.000 1.385 48 I CB -0.549 37.413 38.000 -0.062 0.000 1.064 48 I HN 0.354 nan 8.210 nan 0.000 0.414 49 T N -0.446 114.078 114.554 -0.050 0.000 2.812 49 T HA -0.142 4.207 4.350 -0.002 0.000 0.264 49 T C 1.884 176.663 174.700 0.133 0.000 1.042 49 T CA 0.742 62.833 62.100 -0.015 0.000 1.140 49 T CB -0.633 68.188 68.868 -0.079 0.000 0.870 49 T HN 0.182 nan 8.240 nan 0.000 0.445 50 L N 1.490 122.751 121.223 0.062 0.000 2.012 50 L HA 0.087 4.426 4.340 -0.002 0.000 0.210 50 L C 2.810 179.688 176.870 0.013 0.000 1.073 50 L CA 1.867 56.579 54.840 -0.213 0.000 0.748 50 L CB -0.820 40.781 42.059 -0.763 0.000 0.891 50 L HN 0.238 nan 8.230 nan 0.000 0.431 51 R N -1.958 118.648 120.500 0.177 0.000 2.081 51 R HA -0.258 4.081 4.340 -0.002 0.000 0.235 51 R C 2.436 178.773 176.300 0.062 0.000 1.131 51 R CA 1.921 58.111 56.100 0.151 0.000 0.960 51 R CB -0.673 29.619 30.300 -0.014 0.000 0.856 51 R HN 0.549 nan 8.270 nan 0.000 0.436 52 Y N 0.908 121.177 120.300 -0.051 0.000 2.128 52 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 52 Y C 1.975 177.846 175.900 -0.048 0.000 1.154 52 Y CA 1.687 59.745 58.100 -0.070 0.000 1.149 52 Y CB -0.108 38.288 38.460 -0.107 0.000 0.976 52 Y HN 0.022 nan 8.280 nan 0.000 0.505 53 I N 0.280 120.903 120.570 0.089 0.000 2.179 53 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 53 I C 2.435 178.499 176.117 -0.089 0.000 1.088 53 I CA 1.447 62.748 61.300 0.001 0.000 1.357 53 I CB -1.332 36.740 38.000 0.121 0.000 1.051 53 I HN 0.386 nan 8.210 nan 0.000 0.409 54 L N 0.340 121.529 121.223 -0.056 0.000 2.046 54 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 54 L C 2.618 179.433 176.870 -0.092 0.000 1.077 54 L CA 1.424 56.229 54.840 -0.059 0.000 0.747 54 L CB -0.648 41.401 42.059 -0.017 0.000 0.896 54 L HN 0.216 nan 8.230 nan 0.000 0.432 55 K N 0.075 120.400 120.400 -0.125 0.000 2.063 55 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 55 K C 2.011 178.495 176.600 -0.194 0.000 1.048 55 K CA 1.436 57.631 56.287 -0.153 0.000 0.928 55 K CB -0.059 32.337 32.500 -0.174 0.000 0.713 55 K HN 0.048 nan 8.250 nan 0.000 0.442 56 V N 2.003 121.740 119.914 -0.295 0.000 2.332 56 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 56 V C 2.064 178.070 176.094 -0.147 0.000 1.055 56 V CA 2.309 64.449 62.300 -0.267 0.000 1.038 56 V CB -0.638 30.980 31.823 -0.341 0.000 0.651 56 V HN 0.472 nan 8.190 nan 0.000 0.450 57 R N 0.736 121.167 120.500 -0.116 0.000 2.391 57 R HA 0.338 4.677 4.340 -0.002 0.000 0.249 57 R C 1.217 177.481 176.300 -0.059 0.000 0.957 57 R CA 0.673 56.730 56.100 -0.071 0.000 1.093 57 R CB -0.216 30.053 30.300 -0.051 0.000 1.156 57 R HN 0.406 nan 8.270 nan 0.000 0.526 58 G N 1.257 110.016 108.800 -0.069 0.000 2.198 58 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.257 58 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.257 58 G C -0.050 174.824 174.900 -0.043 0.000 1.042 58 G CA 0.275 45.343 45.100 -0.054 0.000 0.791 58 G HN 0.487 nan 8.290 nan 0.000 0.502 59 E N -0.729 119.444 120.200 -0.045 0.000 3.105 59 E HA 0.123 4.472 4.350 -0.002 0.000 0.198 59 E C 1.192 177.781 176.600 -0.018 0.000 0.976 59 E CA -0.113 56.269 56.400 -0.030 0.000 1.219 59 E CB 0.424 30.105 29.700 -0.030 0.000 1.081 59 E HN 0.710 nan 8.360 nan 0.000 0.464 60 E N 1.150 121.336 120.200 -0.023 0.000 2.204 60 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 60 E C 1.777 178.392 176.600 0.024 0.000 0.990 60 E CA 1.379 57.776 56.400 -0.005 0.000 0.821 60 E CB 0.262 29.936 29.700 -0.043 0.000 0.750 60 E HN 0.158 nan 8.360 nan 0.000 0.477 61 S N 0.281 115.984 115.700 0.006 0.000 2.469 61 S HA -0.117 4.352 4.470 -0.002 0.000 0.238 61 S C 1.514 176.135 174.600 0.034 0.000 0.998 61 S CA 0.777 58.986 58.200 0.014 0.000 0.957 61 S CB -0.118 63.080 63.200 -0.002 0.000 0.764 61 S HN 0.179 nan 8.310 nan 0.000 0.514 62 K N -0.056 120.361 120.400 0.028 0.000 2.458 62 K HA 0.187 4.506 4.320 -0.002 0.000 0.194 62 K C 1.113 177.716 176.600 0.006 0.000 1.024 62 K CA -0.083 56.207 56.287 0.006 0.000 1.108 62 K CB -0.260 32.225 32.500 -0.024 0.000 0.846 62 K HN 0.452 nan 8.250 nan 0.000 0.518 63 F N 3.115 123.013 119.950 -0.088 0.000 2.065 63 F HA -0.304 4.221 4.527 -0.003 0.000 0.298 63 F C 1.569 177.310 175.800 -0.098 0.000 1.112 63 F CA 1.893 59.826 58.000 -0.112 0.000 1.212 63 F CB 0.038 38.975 39.000 -0.104 0.000 0.975 63 F HN 0.050 nan 8.300 nan 0.000 0.476 64 D N 0.102 120.562 120.400 0.100 0.000 2.123 64 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 64 D C 2.180 178.416 176.300 -0.107 0.000 0.992 64 D CA 1.611 55.608 54.000 -0.005 0.000 0.833 64 D CB -0.599 40.248 40.800 0.079 0.000 0.954 64 D HN 0.569 nan 8.370 nan 0.000 0.455 65 E N 0.500 120.655 120.200 -0.076 0.000 2.085 65 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 65 E C 1.639 178.169 176.600 -0.116 0.000 0.994 65 E CA 0.980 57.336 56.400 -0.073 0.000 0.801 65 E CB 0.228 29.900 29.700 -0.046 0.000 0.743 65 E HN 0.147 nan 8.360 nan 0.000 0.453 66 E N 0.427 120.511 120.200 -0.193 0.000 2.107 66 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 66 E C 2.180 178.601 176.600 -0.298 0.000 0.982 66 E CA 0.387 56.644 56.400 -0.238 0.000 0.809 66 E CB -0.247 29.267 29.700 -0.311 0.000 0.756 66 E HN 0.265 nan 8.360 nan 0.000 0.459 67 L N 1.969 122.917 121.223 -0.458 0.000 2.083 67 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 67 L C 1.931 178.750 176.870 -0.086 0.000 1.083 67 L CA 1.526 56.137 54.840 -0.381 0.000 0.752 67 L CB -0.602 41.103 42.059 -0.590 0.000 0.899 67 L HN 0.022 nan 8.230 nan 0.000 0.433 68 N N -0.310 118.339 118.700 -0.084 0.000 2.149 68 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 68 N C 1.753 177.278 175.510 0.025 0.000 1.019 68 N CA 1.527 54.570 53.050 -0.012 0.000 0.857 68 N CB -0.015 38.457 38.487 -0.025 0.000 0.997 68 N HN 0.361 nan 8.380 nan 0.000 0.426 69 K N -0.802 119.610 120.400 0.019 0.000 2.097 69 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 69 K C 1.912 178.586 176.600 0.124 0.000 1.049 69 K CA 0.996 57.315 56.287 0.052 0.000 0.933 69 K CB -0.353 32.174 32.500 0.045 0.000 0.717 69 K HN 0.378 nan 8.250 nan 0.000 0.442 70 W N 2.625 123.927 121.300 0.003 0.000 2.358 70 W HA -0.199 4.460 4.660 -0.002 0.000 0.303 70 W C 1.251 177.890 176.519 0.200 0.000 1.208 70 W CA 1.481 58.882 57.345 0.094 0.000 1.274 70 W CB 0.016 29.517 29.460 0.069 0.000 1.138 70 W HN -0.001 nan 8.180 nan 0.000 0.515 71 K N -0.191 120.339 120.400 0.218 0.000 2.211 71 K HA -0.156 4.163 4.320 -0.002 0.000 0.204 71 K C 0.961 177.603 176.600 0.071 0.000 1.047 71 K CA 1.117 57.481 56.287 0.129 0.000 0.935 71 K CB -0.303 32.245 32.500 0.081 0.000 0.728 71 K HN 0.091 nan 8.250 nan 0.000 0.452 72 N N 1.010 119.735 118.700 0.042 0.000 2.321 72 N HA 0.119 4.858 4.740 -0.002 0.000 0.242 72 N C -0.417 175.082 175.510 -0.019 0.000 1.141 72 N CA -0.011 53.048 53.050 0.014 0.000 0.864 72 N CB 0.441 38.930 38.487 0.004 0.000 1.100 72 N HN 0.084 nan 8.380 nan 0.000 0.510 73 L N 1.265 122.451 121.223 -0.061 0.000 2.514 73 L HA -0.005 4.334 4.340 -0.002 0.000 0.280 73 L C 0.698 177.497 176.870 -0.118 0.000 1.223 73 L CA 0.520 55.267 54.840 -0.154 0.000 0.864 73 L CB 0.356 42.202 42.059 -0.355 0.000 1.118 73 L HN -0.192 nan 8.230 nan 0.000 0.494 74 K N 2.598 122.913 120.400 -0.143 0.000 2.123 74 K HA 0.591 4.910 4.320 -0.002 0.000 0.259 74 K C -0.250 176.229 176.600 -0.201 0.000 0.960 74 K CA -0.567 55.639 56.287 -0.136 0.000 0.872 74 K CB 1.786 34.216 32.500 -0.116 0.000 1.079 74 K HN 0.609 nan 8.250 nan 0.000 0.440 75 A N 2.364 125.093 122.820 -0.152 0.000 2.351 75 A HA 0.300 4.619 4.320 -0.002 0.000 0.257 75 A C -0.596 176.885 177.584 -0.172 0.000 1.087 75 A CA -0.221 51.723 52.037 -0.155 0.000 0.798 75 A CB -0.122 18.833 19.000 -0.074 0.000 1.033 75 A HN 0.568 nan 8.150 nan 0.000 0.488 76 Y N 0.298 120.508 120.300 -0.151 0.000 2.578 76 Y HA -0.030 4.518 4.550 -0.002 0.000 0.339 76 Y C 1.846 177.659 175.900 -0.145 0.000 1.231 76 Y CA 0.751 58.759 58.100 -0.154 0.000 1.461 76 Y CB 0.603 38.929 38.460 -0.222 0.000 1.323 76 Y HN 0.899 nan 8.280 nan 0.000 0.590 77 E N 1.994 122.246 120.200 0.086 0.000 2.118 77 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 77 E C 1.271 177.887 176.600 0.025 0.000 0.992 77 E CA 1.795 58.215 56.400 0.034 0.000 0.804 77 E CB -0.121 29.605 29.700 0.044 0.000 0.741 77 E HN 0.925 nan 8.360 nan 0.000 0.458 78 D N -0.356 120.056 120.400 0.019 0.000 2.371 78 D HA -0.108 4.531 4.640 -0.002 0.000 0.221 78 D C 1.554 177.875 176.300 0.035 0.000 0.986 78 D CA 1.297 55.343 54.000 0.076 0.000 0.899 78 D CB -0.496 40.324 40.800 0.033 0.000 0.902 78 D HN 0.194 nan 8.370 nan 0.000 0.530 79 T N -0.224 114.232 114.554 -0.164 0.000 3.051 79 T HA -0.149 4.200 4.350 -0.002 0.000 0.269 79 T C 1.855 176.561 174.700 0.010 0.000 1.127 79 T CA 0.763 62.756 62.100 -0.179 0.000 1.107 79 T CB -0.324 68.414 68.868 -0.217 0.000 0.898 79 T HN 0.401 nan 8.240 nan 0.000 0.517 80 K N 0.277 120.662 120.400 -0.026 0.000 2.211 80 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 80 K C 1.361 177.793 176.600 -0.281 0.000 1.047 80 K CA 1.302 57.508 56.287 -0.135 0.000 0.935 80 K CB -0.831 31.555 32.500 -0.189 0.000 0.728 80 K HN 0.393 nan 8.250 nan 0.000 0.452 81 Y N 1.596 121.831 120.300 -0.109 0.000 2.639 81 Y HA 0.018 4.567 4.550 -0.002 0.000 0.297 81 Y C 1.866 177.609 175.900 -0.262 0.000 1.151 81 Y CA 0.434 58.418 58.100 -0.194 0.000 1.335 81 Y CB -0.151 38.271 38.460 -0.063 0.000 0.994 81 Y HN -0.017 nan 8.280 nan 0.000 0.548 82 L N -0.017 121.116 121.223 -0.151 0.000 2.265 82 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 82 L C 2.532 178.938 176.870 -0.774 0.000 1.117 82 L CA 1.330 55.949 54.840 -0.367 0.000 0.782 82 L CB -0.341 41.547 42.059 -0.286 0.000 0.914 82 L HN 0.209 nan 8.230 nan 0.000 0.441 83 K N 0.615 120.379 120.400 -1.060 0.000 1.985 83 K HA -0.236 4.083 4.320 -0.002 0.000 0.210 83 K C 1.927 178.216 176.600 -0.519 0.000 1.047 83 K CA 1.839 57.461 56.287 -1.108 0.000 0.932 83 K CB 0.046 32.094 32.500 -0.754 0.000 0.716 83 K HN 0.130 nan 8.250 nan 0.000 0.439 84 E N 0.744 120.667 120.200 -0.461 0.000 2.110 84 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 84 E C 1.919 178.411 176.600 -0.180 0.000 0.988 84 E CA 1.325 57.494 56.400 -0.385 0.000 0.804 84 E CB -0.082 29.111 29.700 -0.844 0.000 0.745 84 E HN 0.370 nan 8.360 nan 0.000 0.458 85 I N 0.635 121.114 120.570 -0.153 0.000 2.226 85 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 85 I C 2.149 178.268 176.117 0.004 0.000 1.100 85 I CA 1.388 62.719 61.300 0.051 0.000 1.374 85 I CB -0.302 37.737 38.000 0.066 0.000 1.057 85 I HN 0.131 nan 8.210 nan 0.000 0.413 86 S N -0.168 115.467 115.700 -0.108 0.000 2.515 86 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 86 S C 1.560 176.147 174.600 -0.021 0.000 0.987 86 S CA 0.568 58.723 58.200 -0.075 0.000 0.936 86 S CB -0.380 62.758 63.200 -0.104 0.000 0.766 86 S HN 0.494 nan 8.310 nan 0.000 0.528 87 E N 0.993 121.183 120.200 -0.017 0.000 2.358 87 E HA 0.110 4.459 4.350 -0.002 0.000 0.195 87 E C 1.618 178.242 176.600 0.039 0.000 1.010 87 E CA 1.091 57.499 56.400 0.014 0.000 0.856 87 E CB -0.120 29.584 29.700 0.006 0.000 0.795 87 E HN 0.916 nan 8.360 nan 0.000 0.504 88 I N -4.364 116.241 120.570 0.058 0.000 4.338 88 I HA 0.459 4.628 4.170 -0.002 0.000 0.329 88 I C 0.362 176.519 176.117 0.066 0.000 1.378 88 I CA -0.574 60.765 61.300 0.064 0.000 1.170 88 I CB 1.001 39.050 38.000 0.082 0.000 1.206 88 I HN -0.173 nan 8.210 nan 0.000 0.432 89 A N 1.068 123.932 122.820 0.073 0.000 2.556 89 A HA 0.727 5.046 4.320 -0.002 0.000 0.294 89 A C -1.117 176.519 177.584 0.086 0.000 1.091 89 A CA -0.513 51.582 52.037 0.097 0.000 0.704 89 A CB 1.333 20.404 19.000 0.120 0.000 1.300 89 A HN 0.128 nan 8.150 nan 0.000 0.406 90 E N 1.119 121.397 120.200 0.129 0.000 2.105 90 E HA 0.383 4.732 4.350 -0.002 0.000 0.285 90 E C -0.884 175.776 176.600 0.099 0.000 1.055 90 E CA -0.197 56.259 56.400 0.094 0.000 0.843 90 E CB 1.302 31.128 29.700 0.210 0.000 1.067 90 E HN 0.283 nan 8.360 nan 0.000 0.398 91 V N 5.079 124.943 119.914 -0.083 0.000 2.370 91 V HA 0.320 4.439 4.120 -0.002 0.000 0.279 91 V C -0.692 175.345 176.094 -0.095 0.000 1.029 91 V CA -0.517 61.773 62.300 -0.016 0.000 0.870 91 V CB 0.104 31.795 31.823 -0.220 0.000 0.984 91 V HN 0.520 nan 8.190 nan 0.000 0.451 92 Y N 2.092 122.643 120.300 0.419 0.000 2.602 92 Y HA 0.785 5.336 4.550 0.002 0.000 0.342 92 Y C 0.351 176.655 175.900 0.672 0.000 1.029 92 Y CA -0.858 57.588 58.100 0.578 0.000 1.080 92 Y CB 2.019 40.842 38.460 0.604 0.000 1.284 92 Y HN 0.634 nan 8.280 nan 0.000 0.485 93 A N 1.670 124.958 122.820 0.779 0.000 2.324 93 A HA 0.759 5.078 4.320 -0.002 0.000 0.330 93 A C -1.875 175.882 177.584 0.289 0.000 1.165 93 A CA -0.545 51.764 52.037 0.452 0.000 0.813 93 A CB 0.981 20.041 19.000 0.100 0.000 1.197 93 A HN 0.598 nan 8.150 nan 0.000 0.484 94 L N 2.104 123.407 121.223 0.132 0.000 2.457 94 L HA 0.686 5.025 4.340 -0.002 0.000 0.266 94 L C -0.424 176.475 176.870 0.049 0.000 0.979 94 L CA 0.287 55.156 54.840 0.047 0.000 0.857 94 L CB 1.490 43.436 42.059 -0.189 0.000 1.213 94 L HN 0.704 nan 8.230 nan 0.000 0.418 95 S N 2.951 118.686 115.700 0.058 0.000 2.569 95 S HA 0.501 4.970 4.470 -0.002 0.000 0.280 95 S C 0.528 175.158 174.600 0.051 0.000 1.111 95 S CA -0.677 57.543 58.200 0.034 0.000 0.887 95 S CB 1.365 64.534 63.200 -0.052 0.000 1.095 95 S HN 0.669 nan 8.310 nan 0.000 0.476 96 N N 1.655 120.391 118.700 0.059 0.000 2.289 96 N HA 0.036 4.775 4.740 -0.002 0.000 0.184 96 N C 0.982 176.374 175.510 -0.197 0.000 1.016 96 N CA 0.928 54.031 53.050 0.089 0.000 0.872 96 N CB -0.670 37.862 38.487 0.075 0.000 0.973 96 N HN 0.691 nan 8.380 nan 0.000 0.433 97 G N 0.262 108.834 108.800 -0.379 0.000 2.569 97 G HA2 0.246 4.205 3.960 -0.002 0.000 0.249 97 G HA3 0.246 4.205 3.960 -0.002 0.000 0.249 97 G C 0.141 175.089 174.900 0.081 0.000 1.216 97 G CA -0.290 44.637 45.100 -0.287 0.000 0.845 97 G HN 0.245 nan 8.290 nan 0.000 0.568 98 S N 0.565 116.400 115.700 0.227 0.000 2.573 98 S HA 0.089 4.558 4.470 -0.002 0.000 0.277 98 S C 1.592 176.270 174.600 0.130 0.000 1.346 98 S CA -0.517 57.800 58.200 0.194 0.000 1.034 98 S CB 0.801 64.134 63.200 0.221 0.000 0.879 98 S HN 0.420 nan 8.310 nan 0.000 0.528 99 I N 1.425 122.047 120.570 0.086 0.000 2.151 99 I HA -0.253 3.916 4.170 -0.002 0.000 0.243 99 I C 2.230 178.366 176.117 0.032 0.000 1.080 99 I CA 1.494 62.815 61.300 0.034 0.000 1.339 99 I CB -0.610 37.393 38.000 0.006 0.000 1.039 99 I HN 0.647 nan 8.210 nan 0.000 0.409 100 N N 0.437 119.170 118.700 0.056 0.000 2.188 100 N HA -0.210 4.529 4.740 -0.002 0.000 0.184 100 N C 1.765 177.305 175.510 0.051 0.000 1.018 100 N CA 1.202 54.278 53.050 0.043 0.000 0.858 100 N CB -0.294 38.224 38.487 0.052 0.000 0.989 100 N HN 0.461 nan 8.380 nan 0.000 0.426 101 E N 0.659 120.930 120.200 0.118 0.000 2.072 101 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 101 E C 1.738 178.431 176.600 0.156 0.000 0.985 101 E CA 0.798 57.292 56.400 0.157 0.000 0.801 101 E CB 0.158 30.073 29.700 0.357 0.000 0.750 101 E HN -0.012 nan 8.360 nan 0.000 0.452 102 V N 1.459 121.459 119.914 0.145 0.000 2.343 102 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 102 V C 2.290 178.351 176.094 -0.056 0.000 1.051 102 V CA 2.040 64.360 62.300 0.033 0.000 1.036 102 V CB -0.431 31.343 31.823 -0.081 0.000 0.654 102 V HN 0.249 nan 8.190 nan 0.000 0.451 103 K N -0.449 119.913 120.400 -0.064 0.000 2.063 103 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 103 K C 2.297 178.849 176.600 -0.080 0.000 1.048 103 K CA 1.732 57.964 56.287 -0.091 0.000 0.928 103 K CB -0.239 32.224 32.500 -0.062 0.000 0.713 103 K HN 0.544 nan 8.250 nan 0.000 0.442 104 Q N -0.254 119.498 119.800 -0.079 0.000 2.030 104 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 104 Q C 2.146 178.066 176.000 -0.133 0.000 0.986 104 Q CA 1.428 57.157 55.803 -0.123 0.000 0.843 104 Q CB -0.157 28.472 28.738 -0.181 0.000 0.904 104 Q HN 0.482 nan 8.270 nan 0.000 0.420 105 H N 0.221 119.257 119.070 -0.058 0.000 2.353 105 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 105 H C 2.241 177.497 175.328 -0.119 0.000 1.090 105 H CA 1.142 57.136 56.048 -0.091 0.000 1.327 105 H CB -0.119 29.570 29.762 -0.122 0.000 1.383 105 H HN 0.232 nan 8.280 nan 0.000 0.508 106 L N 0.427 121.633 121.223 -0.028 0.000 2.056 106 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 106 L C 2.683 179.516 176.870 -0.061 0.000 1.078 106 L CA 1.345 56.129 54.840 -0.093 0.000 0.749 106 L CB -0.311 41.605 42.059 -0.239 0.000 0.901 106 L HN 0.208 nan 8.230 nan 0.000 0.433 107 E N 0.702 120.861 120.200 -0.067 0.000 2.077 107 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 107 E C 2.299 178.870 176.600 -0.047 0.000 0.989 107 E CA 1.336 57.700 56.400 -0.061 0.000 0.800 107 E CB -0.092 29.572 29.700 -0.061 0.000 0.746 107 E HN 0.145 nan 8.360 nan 0.000 0.452 108 R N -0.154 120.322 120.500 -0.040 0.000 2.105 108 R HA -0.042 4.297 4.340 -0.002 0.000 0.239 108 R C 1.178 177.463 176.300 -0.024 0.000 1.135 108 R CA 1.478 57.560 56.100 -0.030 0.000 0.967 108 R CB -0.107 30.178 30.300 -0.024 0.000 0.861 108 R HN 0.240 nan 8.270 nan 0.000 0.442 109 N N -0.568 118.120 118.700 -0.019 0.000 2.322 109 N HA 0.017 4.756 4.740 -0.002 0.000 0.194 109 N C 0.328 175.835 175.510 -0.006 0.000 1.126 109 N CA 0.863 53.904 53.050 -0.015 0.000 0.845 109 N CB 1.169 39.647 38.487 -0.015 0.000 0.976 109 N HN 0.408 nan 8.380 nan 0.000 0.475 110 G N 1.236 110.021 108.800 -0.025 0.000 2.198 110 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 110 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 110 G C 0.591 175.457 174.900 -0.057 0.000 1.025 110 G CA 0.164 45.238 45.100 -0.043 0.000 0.769 110 G HN 0.376 nan 8.290 nan 0.000 0.507 111 L N -1.290 119.920 121.223 -0.021 0.000 2.817 111 L HA 0.320 4.659 4.340 -0.002 0.000 0.248 111 L C 2.384 179.293 176.870 0.065 0.000 1.133 111 L CA -0.058 54.831 54.840 0.081 0.000 0.935 111 L CB 0.010 42.225 42.059 0.260 0.000 1.266 111 L HN 0.242 nan 8.230 nan 0.000 0.535 112 L N 0.783 121.982 121.223 -0.040 0.000 2.079 112 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 112 L C 2.570 179.460 176.870 0.033 0.000 1.081 112 L CA 1.789 56.630 54.840 0.002 0.000 0.752 112 L CB -0.555 41.464 42.059 -0.068 0.000 0.896 112 L HN 0.178 nan 8.230 nan 0.000 0.433 113 R N -1.726 118.646 120.500 -0.212 0.000 2.200 113 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 113 R C 1.880 178.084 176.300 -0.160 0.000 1.127 113 R CA 1.623 57.573 56.100 -0.250 0.000 0.989 113 R CB -0.329 29.727 30.300 -0.406 0.000 0.869 113 R HN 0.544 nan 8.270 nan 0.000 0.459 114 Y N -1.503 118.845 120.300 0.080 0.000 2.546 114 Y HA 0.035 4.583 4.550 -0.002 0.000 0.287 114 Y C 0.004 175.765 175.900 -0.232 0.000 1.158 114 Y CA -0.592 57.448 58.100 -0.100 0.000 1.307 114 Y CB 0.253 38.587 38.460 -0.210 0.000 1.036 114 Y HN -0.103 nan 8.280 nan 0.000 0.532 115 F N 0.626 120.604 119.950 0.047 0.000 2.415 115 F HA 0.262 4.788 4.527 -0.002 0.000 0.348 115 F C 1.272 177.051 175.800 -0.034 0.000 1.119 115 F CA -0.778 57.231 58.000 0.016 0.000 1.069 115 F CB 1.349 40.372 39.000 0.038 0.000 1.124 115 F HN -0.247 nan 8.300 nan 0.000 0.472 116 K N 1.891 122.268 120.400 -0.038 0.000 2.155 116 K HA 0.198 4.517 4.320 -0.002 0.000 0.203 116 K C 0.591 177.229 176.600 0.063 0.000 1.052 116 K CA 0.760 56.977 56.287 -0.116 0.000 0.948 116 K CB 0.119 32.342 32.500 -0.462 0.000 0.728 116 K HN 0.877 nan 8.250 nan 0.000 0.448 117 G N -0.112 108.826 108.800 0.229 0.000 2.601 117 G HA2 0.446 4.405 3.960 -0.002 0.000 0.291 117 G HA3 0.446 4.405 3.960 -0.002 0.000 0.291 117 G C -1.782 173.380 174.900 0.437 0.000 1.456 117 G CA -0.765 44.573 45.100 0.396 0.000 0.804 117 G HN -0.021 nan 8.290 nan 0.000 0.499 118 I N 0.522 121.117 120.570 0.041 0.000 2.466 118 I HA 0.567 4.736 4.170 -0.002 0.000 0.289 118 I C -1.194 174.771 176.117 -0.254 0.000 1.026 118 I CA -0.852 60.459 61.300 0.019 0.000 1.078 118 I CB 1.339 39.302 38.000 -0.061 0.000 1.249 118 I HN 0.328 nan 8.210 nan 0.000 0.429 119 F N 2.850 122.927 119.950 0.212 0.000 2.563 119 F HA 0.569 5.094 4.527 -0.004 0.000 0.316 119 F C 0.457 176.334 175.800 0.129 0.000 1.076 119 F CA -0.708 57.425 58.000 0.222 0.000 0.921 119 F CB 2.227 41.428 39.000 0.337 0.000 1.209 119 F HN 0.342 nan 8.300 nan 0.000 0.462 120 S N 0.677 116.543 115.700 0.277 0.000 2.521 120 S HA 0.652 5.121 4.470 -0.002 0.000 0.295 120 S C 0.564 175.197 174.600 0.054 0.000 1.098 120 S CA -0.092 58.189 58.200 0.135 0.000 0.999 120 S CB 1.581 64.839 63.200 0.097 0.000 1.034 120 S HN 0.834 nan 8.310 nan 0.000 0.483 121 A N 3.301 126.135 122.820 0.024 0.000 2.032 121 A HA -0.095 4.224 4.320 -0.002 0.000 0.221 121 A C 1.703 179.160 177.584 -0.212 0.000 1.165 121 A CA 1.853 53.835 52.037 -0.091 0.000 0.645 121 A CB -0.750 18.240 19.000 -0.017 0.000 0.807 121 A HN 0.950 nan 8.150 nan 0.000 0.453 122 E N -0.010 120.135 120.200 -0.091 0.000 2.171 122 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 122 E C 2.075 178.505 176.600 -0.283 0.000 0.997 122 E CA 1.219 57.560 56.400 -0.099 0.000 0.810 122 E CB -0.203 29.578 29.700 0.135 0.000 0.738 122 E HN 0.631 nan 8.360 nan 0.000 0.467 123 S N 0.385 115.906 115.700 -0.298 0.000 2.419 123 S HA -0.130 4.339 4.470 -0.002 0.000 0.235 123 S C 1.994 176.254 174.600 -0.567 0.000 1.019 123 S CA 1.330 59.250 58.200 -0.467 0.000 0.982 123 S CB 0.009 62.764 63.200 -0.741 0.000 0.789 123 S HN 0.331 nan 8.310 nan 0.000 0.490 124 V N -2.158 117.444 119.914 -0.520 0.000 3.427 124 V HA 0.417 4.536 4.120 -0.002 0.000 0.305 124 V C 0.294 176.160 176.094 -0.379 0.000 1.412 124 V CA -0.415 61.651 62.300 -0.391 0.000 1.086 124 V CB -0.648 31.008 31.823 -0.279 0.000 0.964 124 V HN 0.313 nan 8.190 nan 0.000 0.439 125 K N 0.711 120.774 120.400 -0.561 0.000 3.016 125 K HA -0.215 4.104 4.320 -0.002 0.000 0.262 125 K C -0.140 176.252 176.600 -0.347 0.000 1.043 125 K CA 1.392 57.218 56.287 -0.768 0.000 0.761 125 K CB -1.286 30.746 32.500 -0.781 0.000 1.230 125 K HN 0.874 nan 8.250 nan 0.000 0.485 126 E N -0.626 119.367 120.200 -0.345 0.000 2.356 126 E HA 0.374 4.723 4.350 -0.002 0.000 0.275 126 E C -1.078 175.350 176.600 -0.288 0.000 0.904 126 E CA -0.857 55.427 56.400 -0.193 0.000 0.757 126 E CB 1.240 30.897 29.700 -0.072 0.000 1.232 126 E HN 0.011 nan 8.360 nan 0.000 0.442 127 Y N 0.890 121.277 120.300 0.146 0.000 2.488 127 Y HA 0.286 4.842 4.550 0.009 0.000 0.325 127 Y C 0.605 176.629 175.900 0.207 0.000 1.204 127 Y CA -0.769 57.439 58.100 0.179 0.000 1.229 127 Y CB 0.856 39.453 38.460 0.228 0.000 1.274 127 Y HN 0.203 nan 8.280 nan 0.000 0.493 128 K N 2.982 123.640 120.400 0.431 0.000 2.518 128 K HA 0.012 4.331 4.320 -0.002 0.000 0.276 128 K C -2.062 174.928 176.600 0.650 0.000 0.974 128 K CA -0.955 55.602 56.287 0.450 0.000 0.986 128 K CB 0.087 32.898 32.500 0.518 0.000 0.901 128 K HN 0.365 nan 8.250 nan 0.000 0.497 129 P HA 0.001 nan 4.420 nan 0.000 0.243 129 P C -0.432 177.100 177.300 0.386 0.000 1.672 129 P CA -0.104 63.297 63.100 0.502 0.000 1.000 129 P CB 0.306 32.241 31.700 0.392 0.000 1.562 130 S N 2.703 118.555 115.700 0.254 0.000 2.546 130 S HA 0.076 4.545 4.470 -0.002 0.000 0.290 130 S C -0.897 173.832 174.600 0.216 0.000 1.290 130 S CA -0.870 57.432 58.200 0.170 0.000 1.069 130 S CB 0.203 63.460 63.200 0.094 0.000 0.846 130 S HN 0.070 nan 8.310 nan 0.000 0.495 131 P HA -0.092 nan 4.420 nan 0.000 0.222 131 P C 0.778 178.193 177.300 0.192 0.000 1.147 131 P CA 1.156 64.412 63.100 0.260 0.000 0.790 131 P CB 0.066 31.851 31.700 0.140 0.000 0.780 132 K N -0.399 120.062 120.400 0.101 0.000 2.209 132 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 132 K C 2.005 178.635 176.600 0.050 0.000 1.048 132 K CA 0.915 57.242 56.287 0.065 0.000 0.940 132 K CB -0.542 31.968 32.500 0.018 0.000 0.729 132 K HN 0.044 nan 8.250 nan 0.000 0.451 133 V N 0.580 120.463 119.914 -0.051 0.000 2.307 133 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 133 V C 1.869 177.891 176.094 -0.121 0.000 1.045 133 V CA 1.684 63.879 62.300 -0.175 0.000 1.024 133 V CB -0.582 30.987 31.823 -0.423 0.000 0.651 133 V HN 0.230 nan 8.190 nan 0.000 0.449 134 Y N 0.523 120.894 120.300 0.117 0.000 2.200 134 Y HA -0.128 4.420 4.550 -0.003 0.000 0.290 134 Y C 2.502 178.477 175.900 0.124 0.000 1.137 134 Y CA 1.292 59.462 58.100 0.115 0.000 1.163 134 Y CB -0.410 38.086 38.460 0.061 0.000 0.988 134 Y HN 0.132 nan 8.280 nan 0.000 0.518 135 K N -0.710 119.825 120.400 0.226 0.000 2.148 135 K HA -0.220 4.099 4.320 -0.002 0.000 0.204 135 K C 1.884 178.524 176.600 0.067 0.000 1.050 135 K CA 1.546 57.902 56.287 0.115 0.000 0.942 135 K CB -0.435 32.120 32.500 0.091 0.000 0.724 135 K HN 0.334 nan 8.250 nan 0.000 0.446 136 Y N 0.693 120.993 120.300 0.001 0.000 2.181 136 Y HA -0.269 4.278 4.550 -0.005 0.000 0.288 136 Y C 2.035 177.876 175.900 -0.098 0.000 1.146 136 Y CA 1.346 59.429 58.100 -0.029 0.000 1.164 136 Y CB -0.255 38.205 38.460 -0.000 0.000 0.982 136 Y HN 0.034 nan 8.280 nan 0.000 0.515 137 F N 0.214 120.066 119.950 -0.164 0.000 2.075 137 F HA -0.213 4.310 4.527 -0.006 0.000 0.297 137 F C 1.846 177.334 175.800 -0.521 0.000 1.113 137 F CA 1.813 59.512 58.000 -0.502 0.000 1.218 137 F CB -0.797 38.005 39.000 -0.329 0.000 0.984 137 F HN 0.023 nan 8.300 nan 0.000 0.472 138 L N 0.109 121.051 121.223 -0.468 0.000 2.042 138 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 138 L C 2.217 178.797 176.870 -0.483 0.000 1.076 138 L CA 1.586 56.111 54.840 -0.525 0.000 0.749 138 L CB -0.945 40.996 42.059 -0.197 0.000 0.893 138 L HN 0.103 nan 8.230 nan 0.000 0.432 139 D N -0.797 119.380 120.400 -0.371 0.000 2.144 139 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 139 D C 2.388 178.448 176.300 -0.400 0.000 0.984 139 D CA 1.473 55.282 54.000 -0.319 0.000 0.834 139 D CB -0.091 40.562 40.800 -0.244 0.000 0.955 139 D HN 0.126 nan 8.370 nan 0.000 0.465 140 S N 0.243 115.592 115.700 -0.586 0.000 2.368 140 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 140 S C 1.926 176.303 174.600 -0.371 0.000 1.030 140 S CA 0.915 58.818 58.200 -0.496 0.000 0.999 140 S CB -0.204 62.666 63.200 -0.550 0.000 0.844 140 S HN 0.428 nan 8.310 nan 0.000 0.459 141 I N -1.824 118.399 120.570 -0.578 0.000 3.793 141 I HA 0.432 4.601 4.170 -0.002 0.000 0.315 141 I C 1.096 177.035 176.117 -0.297 0.000 1.275 141 I CA 0.363 61.408 61.300 -0.424 0.000 1.214 141 I CB -0.627 36.947 38.000 -0.709 0.000 1.018 141 I HN 0.328 nan 8.210 nan 0.000 0.439 142 G N 1.911 110.531 108.800 -0.300 0.000 2.338 142 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.296 142 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.296 142 G C 0.106 174.898 174.900 -0.180 0.000 1.040 142 G CA 0.235 45.216 45.100 -0.198 0.000 1.004 142 G HN 0.987 nan 8.290 nan 0.000 0.509 143 A N -0.926 121.745 122.820 -0.248 0.000 2.337 143 A HA 0.889 5.208 4.320 -0.002 0.000 0.331 143 A C 0.907 178.401 177.584 -0.150 0.000 1.137 143 A CA -0.098 51.831 52.037 -0.179 0.000 0.807 143 A CB 1.185 20.059 19.000 -0.210 0.000 1.250 143 A HN 0.248 nan 8.150 nan 0.000 0.468 144 K N -0.095 120.249 120.400 -0.093 0.000 2.287 144 K HA 0.120 4.439 4.320 -0.002 0.000 0.199 144 K C 0.223 176.779 176.600 -0.073 0.000 1.061 144 K CA 0.512 56.752 56.287 -0.078 0.000 0.976 144 K CB 0.485 32.950 32.500 -0.058 0.000 0.898 144 K HN 0.772 nan 8.250 nan 0.000 0.492 145 E N 0.594 120.760 120.200 -0.056 0.000 2.158 145 E HA 0.498 4.847 4.350 -0.002 0.000 0.271 145 E C -1.732 174.846 176.600 -0.037 0.000 0.911 145 E CA -0.572 55.785 56.400 -0.072 0.000 0.767 145 E CB 1.611 31.281 29.700 -0.051 0.000 1.120 145 E HN 0.180 nan 8.360 nan 0.000 0.405 146 A N 3.741 126.507 122.820 -0.091 0.000 2.612 146 A HA 0.615 4.934 4.320 -0.002 0.000 0.293 146 A C -1.862 175.647 177.584 -0.126 0.000 1.075 146 A CA -0.735 51.329 52.037 0.045 0.000 0.680 146 A CB 0.831 19.966 19.000 0.226 0.000 1.279 146 A HN 0.519 nan 8.150 nan 0.000 0.411 147 F N 1.225 121.198 119.950 0.039 0.000 2.427 147 F HA 0.465 4.992 4.527 -0.000 0.000 0.346 147 F C 0.272 175.993 175.800 -0.133 0.000 1.120 147 F CA -0.751 57.205 58.000 -0.073 0.000 1.033 147 F CB 1.863 40.781 39.000 -0.136 0.000 1.126 147 F HN 0.418 nan 8.300 nan 0.000 0.462 148 L N 5.654 126.876 121.223 -0.001 0.000 2.278 148 L HA 0.430 4.769 4.340 -0.002 0.000 0.287 148 L C -0.857 175.934 176.870 -0.131 0.000 1.072 148 L CA -0.313 54.483 54.840 -0.073 0.000 0.819 148 L CB 0.836 42.865 42.059 -0.050 0.000 1.176 148 L HN 0.311 nan 8.230 nan 0.000 0.435 149 V N 5.318 125.072 119.914 -0.267 0.000 2.364 149 V HA 0.466 4.585 4.120 -0.002 0.000 0.272 149 V C 0.286 176.306 176.094 -0.124 0.000 1.036 149 V CA -0.176 61.916 62.300 -0.346 0.000 0.880 149 V CB 1.157 32.456 31.823 -0.873 0.000 0.991 149 V HN 0.904 nan 8.190 nan 0.000 0.460 150 S N 2.674 118.364 115.700 -0.017 0.000 2.541 150 S HA 0.423 4.892 4.470 -0.002 0.000 0.271 150 S C 0.685 175.377 174.600 0.153 0.000 1.133 150 S CA 0.095 58.349 58.200 0.090 0.000 0.876 150 S CB 2.211 65.445 63.200 0.055 0.000 1.105 150 S HN 0.887 nan 8.310 nan 0.000 0.470 151 S N 2.298 118.091 115.700 0.155 0.000 2.575 151 S HA 0.245 4.714 4.470 -0.002 0.000 0.215 151 S C 0.063 174.863 174.600 0.333 0.000 0.966 151 S CA -0.287 57.983 58.200 0.116 0.000 0.911 151 S CB -0.370 62.857 63.200 0.044 0.000 0.780 151 S HN 0.596 nan 8.310 nan 0.000 0.514 152 N N 1.914 120.777 118.700 0.271 0.000 2.439 152 N HA 0.489 5.228 4.740 -0.002 0.000 0.249 152 N C 0.954 176.521 175.510 0.094 0.000 1.003 152 N CA 0.326 53.511 53.050 0.226 0.000 0.942 152 N CB 1.622 40.178 38.487 0.114 0.000 1.115 152 N HN 0.296 nan 8.380 nan 0.000 0.505 153 A N 2.852 125.762 122.820 0.149 0.000 1.908 153 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 153 A C 1.694 179.230 177.584 -0.079 0.000 1.181 153 A CA 1.372 53.328 52.037 -0.134 0.000 0.627 153 A CB -0.814 18.093 19.000 -0.155 0.000 0.818 153 A HN 0.738 nan 8.150 nan 0.000 0.445 154 F N 0.293 120.279 119.950 0.060 0.000 2.333 154 F HA -0.060 4.463 4.527 -0.006 0.000 0.300 154 F C 1.443 177.297 175.800 0.089 0.000 1.083 154 F CA 1.386 59.414 58.000 0.047 0.000 1.395 154 F CB -0.541 38.515 39.000 0.093 0.000 1.056 154 F HN 0.228 nan 8.300 nan 0.000 0.529 155 D N 0.915 120.777 120.400 -0.896 0.000 2.137 155 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 155 D C 2.240 178.400 176.300 -0.233 0.000 0.970 155 D CA 1.181 54.854 54.000 -0.545 0.000 0.837 155 D CB -0.224 40.235 40.800 -0.569 0.000 0.981 155 D HN 0.166 nan 8.370 nan 0.000 0.475 156 V N 0.911 120.699 119.914 -0.210 0.000 2.282 156 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 156 V C 2.611 178.574 176.094 -0.218 0.000 1.057 156 V CA 1.473 63.664 62.300 -0.182 0.000 1.032 156 V CB -0.412 31.308 31.823 -0.172 0.000 0.645 156 V HN 0.280 nan 8.190 nan 0.000 0.447 157 I N 0.428 120.884 120.570 -0.189 0.000 2.315 157 I HA -0.139 4.030 4.170 -0.002 0.000 0.248 157 I C 2.575 178.588 176.117 -0.173 0.000 1.117 157 I CA 1.569 62.776 61.300 -0.155 0.000 1.404 157 I CB -0.888 37.053 38.000 -0.098 0.000 1.071 157 I HN 0.402 nan 8.210 nan 0.000 0.419 158 G N 0.537 109.240 108.800 -0.162 0.000 2.418 158 G HA2 -0.241 3.719 3.960 -0.002 0.000 0.217 158 G HA3 -0.241 3.719 3.960 -0.002 0.000 0.217 158 G C 1.869 176.349 174.900 -0.700 0.000 1.158 158 G CA 0.843 45.828 45.100 -0.191 0.000 0.771 158 G HN 0.484 nan 8.290 nan 0.000 0.545 159 A N 0.828 123.083 122.820 -0.942 0.000 1.877 159 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 159 A C 2.400 179.684 177.584 -0.499 0.000 1.186 159 A CA 1.979 53.401 52.037 -1.024 0.000 0.620 159 A CB -0.315 18.328 19.000 -0.595 0.000 0.822 159 A HN 0.201 nan 8.150 nan 0.000 0.443 160 K N -0.040 120.161 120.400 -0.331 0.000 2.063 160 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 160 K C 1.749 178.243 176.600 -0.176 0.000 1.048 160 K CA 1.748 57.907 56.287 -0.214 0.000 0.928 160 K CB -0.831 31.569 32.500 -0.167 0.000 0.713 160 K HN 0.619 nan 8.250 nan 0.000 0.442 161 N N 0.769 119.362 118.700 -0.178 0.000 2.223 161 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 161 N C 1.135 176.593 175.510 -0.087 0.000 1.016 161 N CA 1.259 54.243 53.050 -0.110 0.000 0.863 161 N CB -0.026 38.413 38.487 -0.080 0.000 0.983 161 N HN 0.175 nan 8.380 nan 0.000 0.429 162 A N -1.029 121.714 122.820 -0.129 0.000 2.307 162 A HA 0.442 4.761 4.320 -0.002 0.000 0.218 162 A C 1.376 178.927 177.584 -0.055 0.000 1.228 162 A CA 0.409 52.418 52.037 -0.046 0.000 0.857 162 A CB -0.703 18.317 19.000 0.033 0.000 0.897 162 A HN 0.450 nan 8.150 nan 0.000 0.495 163 G N -1.232 107.512 108.800 -0.094 0.000 2.143 163 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 163 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 163 G C 0.140 174.975 174.900 -0.108 0.000 0.991 163 G CA 0.556 45.603 45.100 -0.088 0.000 0.689 163 G HN 0.550 nan 8.290 nan 0.000 0.522 164 M N 0.478 119.993 119.600 -0.142 0.000 2.342 164 M HA 0.550 5.029 4.480 -0.002 0.000 0.332 164 M C 1.096 177.266 176.300 -0.216 0.000 1.166 164 M CA -0.726 54.482 55.300 -0.154 0.000 1.086 164 M CB 0.600 33.120 32.600 -0.132 0.000 1.541 164 M HN 0.213 nan 8.290 nan 0.000 0.462 165 R N 1.200 121.514 120.500 -0.309 0.000 2.637 165 R HA 0.398 4.737 4.340 -0.002 0.000 0.269 165 R C -0.613 175.555 176.300 -0.219 0.000 1.089 165 R CA -0.211 55.665 56.100 -0.374 0.000 1.177 165 R CB 0.842 30.613 30.300 -0.882 0.000 1.091 165 R HN 0.799 nan 8.270 nan 0.000 0.540 166 S N 0.529 116.173 115.700 -0.094 0.000 2.540 166 S HA 0.544 5.013 4.470 -0.002 0.000 0.275 166 S C -0.502 174.078 174.600 -0.032 0.000 1.123 166 S CA -0.945 57.221 58.200 -0.056 0.000 0.907 166 S CB 1.272 64.402 63.200 -0.117 0.000 1.081 166 S HN 0.469 nan 8.310 nan 0.000 0.476 167 I N 3.211 123.726 120.570 -0.093 0.000 2.410 167 I HA 0.387 4.556 4.170 -0.002 0.000 0.286 167 I C -1.127 174.945 176.117 -0.075 0.000 1.009 167 I CA -0.616 60.558 61.300 -0.209 0.000 1.111 167 I CB 1.382 39.111 38.000 -0.451 0.000 1.262 167 I HN 0.688 nan 8.210 nan 0.000 0.443 168 F N 8.025 127.855 119.950 -0.199 0.000 2.421 168 F HA 0.354 4.881 4.527 -0.001 0.000 0.358 168 F C -0.074 175.652 175.800 -0.122 0.000 1.115 168 F CA -0.680 57.240 58.000 -0.134 0.000 1.160 168 F CB 0.897 39.836 39.000 -0.103 0.000 1.123 168 F HN 0.069 nan 8.300 nan 0.000 0.508 169 V N 6.647 126.331 119.914 -0.384 0.000 2.322 169 V HA 0.071 4.190 4.120 -0.002 0.000 0.258 169 V C 0.185 175.822 176.094 -0.761 0.000 1.074 169 V CA -0.681 61.373 62.300 -0.411 0.000 0.909 169 V CB 0.074 31.843 31.823 -0.091 0.000 1.090 169 V HN 0.659 nan 8.190 nan 0.000 0.486 170 N N 4.583 122.753 118.700 -0.883 0.000 2.605 170 N HA 0.128 4.867 4.740 -0.002 0.000 0.258 170 N C 1.185 176.463 175.510 -0.387 0.000 1.156 170 N CA 0.086 52.612 53.050 -0.872 0.000 1.008 170 N CB 0.189 38.352 38.487 -0.540 0.000 1.354 170 N HN 0.468 nan 8.380 nan 0.000 0.509 171 R N 1.589 121.898 120.500 -0.319 0.000 2.275 171 R HA 0.030 4.369 4.340 -0.002 0.000 0.199 171 R C 0.536 176.779 176.300 -0.094 0.000 0.989 171 R CA 0.732 56.705 56.100 -0.213 0.000 1.016 171 R CB 0.224 30.356 30.300 -0.280 0.000 0.918 171 R HN 0.523 nan 8.270 nan 0.000 0.473 172 K N -0.858 119.515 120.400 -0.045 0.000 2.619 172 K HA 0.131 4.450 4.320 -0.002 0.000 0.201 172 K C -0.213 176.409 176.600 0.037 0.000 1.090 172 K CA -0.406 55.892 56.287 0.019 0.000 1.063 172 K CB 0.194 32.730 32.500 0.061 0.000 0.810 172 K HN -0.179 nan 8.250 nan 0.000 0.506 173 N N 1.789 120.499 118.700 0.018 0.000 2.738 173 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 173 N C -0.922 174.637 175.510 0.082 0.000 1.047 173 N CA 1.390 54.464 53.050 0.039 0.000 0.707 173 N CB -1.244 37.259 38.487 0.026 0.000 0.937 173 N HN 0.736 nan 8.380 nan 0.000 0.545 174 T N -2.241 112.398 114.554 0.142 0.000 2.948 174 T HA 0.655 5.004 4.350 -0.002 0.000 0.285 174 T C 0.546 175.367 174.700 0.202 0.000 1.019 174 T CA -0.981 61.217 62.100 0.163 0.000 1.013 174 T CB 2.011 70.993 68.868 0.190 0.000 1.117 174 T HN 0.338 nan 8.240 nan 0.000 0.533 175 I N 1.110 121.748 120.570 0.113 0.000 2.460 175 I HA 0.571 4.740 4.170 -0.002 0.000 0.298 175 I C -0.472 175.608 176.117 -0.063 0.000 0.989 175 I CA -1.292 60.036 61.300 0.047 0.000 1.173 175 I CB 1.473 39.486 38.000 0.020 0.000 1.338 175 I HN 0.520 nan 8.210 nan 0.000 0.456 176 V N 6.461 126.234 119.914 -0.234 0.000 2.599 176 V HA -0.043 4.076 4.120 -0.002 0.000 0.300 176 V C -0.190 175.804 176.094 -0.165 0.000 1.034 176 V CA 0.097 62.185 62.300 -0.353 0.000 1.115 176 V CB 0.286 31.795 31.823 -0.522 0.000 0.934 176 V HN 0.763 nan 8.190 nan 0.000 0.485 177 D N 7.460 127.791 120.400 -0.114 0.000 2.506 177 D HA 0.064 4.703 4.640 -0.002 0.000 0.234 177 D C -1.826 174.433 176.300 -0.068 0.000 1.143 177 D CA -0.291 53.673 54.000 -0.060 0.000 0.871 177 D CB 0.361 41.143 40.800 -0.030 0.000 1.190 177 D HN 0.433 nan 8.370 nan 0.000 0.459 178 P HA 0.131 nan 4.420 nan 0.000 0.227 178 P C 0.256 177.529 177.300 -0.045 0.000 1.801 178 P CA 0.039 63.111 63.100 -0.048 0.000 0.971 178 P CB -0.545 31.135 31.700 -0.034 0.000 1.653 179 I N -4.867 115.672 120.570 -0.052 0.000 4.018 179 I HA 0.517 4.686 4.170 -0.002 0.000 0.337 179 I C 0.593 176.679 176.117 -0.052 0.000 1.327 179 I CA -0.265 61.006 61.300 -0.049 0.000 1.100 179 I CB 0.457 38.426 38.000 -0.052 0.000 1.025 179 I HN -0.035 nan 8.210 nan 0.000 0.396 180 G N 0.522 109.286 108.800 -0.060 0.000 2.791 180 G HA2 0.476 4.435 3.960 -0.002 0.000 0.158 180 G HA3 0.476 4.435 3.960 -0.002 0.000 0.158 180 G C -0.481 174.377 174.900 -0.071 0.000 1.193 180 G CA -0.158 44.904 45.100 -0.063 0.000 1.032 180 G HN 0.245 nan 8.290 nan 0.000 0.557 181 G N -0.067 108.683 108.800 -0.084 0.000 2.606 181 G HA2 0.492 4.451 3.960 -0.002 0.000 0.252 181 G HA3 0.492 4.451 3.960 -0.002 0.000 0.252 181 G C -0.546 174.293 174.900 -0.100 0.000 1.206 181 G CA -0.128 44.920 45.100 -0.088 0.000 0.861 181 G HN 0.355 nan 8.290 nan 0.000 0.561 182 K N 0.980 121.326 120.400 -0.089 0.000 2.156 182 K HA 0.436 4.755 4.320 -0.002 0.000 0.250 182 K C -2.343 174.202 176.600 -0.092 0.000 0.955 182 K CA -1.972 54.259 56.287 -0.094 0.000 0.855 182 K CB 2.016 34.476 32.500 -0.067 0.000 1.101 182 K HN 0.284 nan 8.250 nan 0.000 0.434 183 P HA 0.163 nan 4.420 nan 0.000 0.271 183 P C -0.357 176.908 177.300 -0.059 0.000 1.218 183 P CA -0.075 62.977 63.100 -0.080 0.000 0.780 183 P CB 0.658 32.329 31.700 -0.049 0.000 0.901 184 D N 0.122 120.491 120.400 -0.052 0.000 2.144 184 D HA -0.036 4.603 4.640 -0.002 0.000 0.199 184 D C 0.281 176.536 176.300 -0.075 0.000 0.984 184 D CA 1.409 55.397 54.000 -0.019 0.000 0.834 184 D CB 0.088 40.924 40.800 0.060 0.000 0.955 184 D HN 0.114 nan 8.370 nan 0.000 0.465 185 V N 0.565 120.369 119.914 -0.184 0.000 2.841 185 V HA 0.408 4.527 4.120 -0.002 0.000 0.310 185 V C -0.707 175.242 176.094 -0.240 0.000 1.090 185 V CA -0.862 61.233 62.300 -0.342 0.000 0.930 185 V CB 2.633 33.917 31.823 -0.898 0.000 1.014 185 V HN -0.076 nan 8.190 nan 0.000 0.425 186 I N 4.391 124.852 120.570 -0.182 0.000 2.447 186 I HA 0.728 4.897 4.170 -0.002 0.000 0.287 186 I C -0.534 175.489 176.117 -0.157 0.000 1.023 186 I CA -0.867 60.374 61.300 -0.098 0.000 1.083 186 I CB 1.997 40.014 38.000 0.028 0.000 1.245 186 I HN 0.558 nan 8.210 nan 0.000 0.434 187 V N 2.029 121.825 119.914 -0.197 0.000 3.102 187 V HA 0.592 4.711 4.120 -0.002 0.000 0.312 187 V C -0.219 175.767 176.094 -0.179 0.000 1.135 187 V CA -0.654 61.545 62.300 -0.169 0.000 1.022 187 V CB 2.101 33.819 31.823 -0.176 0.000 1.056 187 V HN 0.621 nan 8.190 nan 0.000 0.436 188 N N 1.274 119.895 118.700 -0.131 0.000 2.405 188 N HA 0.165 4.904 4.740 -0.002 0.000 0.175 188 N C -0.133 175.301 175.510 -0.127 0.000 1.051 188 N CA 1.201 54.165 53.050 -0.142 0.000 0.899 188 N CB -0.052 38.376 38.487 -0.099 0.000 1.000 188 N HN 1.048 nan 8.380 nan 0.000 0.451 189 D N -2.612 117.753 120.400 -0.058 0.000 2.779 189 D HA 0.133 4.772 4.640 -0.002 0.000 0.331 189 D C -0.147 176.271 176.300 0.197 0.000 1.331 189 D CA -0.651 53.367 54.000 0.030 0.000 0.866 189 D CB -0.120 40.657 40.800 -0.038 0.000 1.409 189 D HN -0.285 nan 8.370 nan 0.000 0.486 190 F N -0.021 119.892 119.950 -0.061 0.000 2.558 190 F HA 0.203 4.728 4.527 -0.002 0.000 0.298 190 F C 2.305 178.015 175.800 -0.151 0.000 1.119 190 F CA 0.560 58.554 58.000 -0.009 0.000 1.451 190 F CB -0.485 38.566 39.000 0.086 0.000 1.091 190 F HN 0.455 nan 8.300 nan 0.000 0.563 191 K N 0.907 121.211 120.400 -0.161 0.000 2.001 191 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 191 K C 1.848 178.299 176.600 -0.248 0.000 1.048 191 K CA 1.740 57.636 56.287 -0.652 0.000 0.932 191 K CB -0.137 32.026 32.500 -0.562 0.000 0.715 191 K HN 0.199 nan 8.250 nan 0.000 0.437 192 E N 0.545 120.677 120.200 -0.113 0.000 2.160 192 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 192 E C 1.985 178.581 176.600 -0.006 0.000 0.991 192 E CA 1.023 57.391 56.400 -0.053 0.000 0.810 192 E CB -0.112 29.558 29.700 -0.050 0.000 0.742 192 E HN 0.217 nan 8.360 nan 0.000 0.466 193 L N 0.378 121.597 121.223 -0.008 0.000 2.017 193 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 193 L C 2.210 179.165 176.870 0.142 0.000 1.073 193 L CA 1.783 56.628 54.840 0.009 0.000 0.745 193 L CB -0.776 41.223 42.059 -0.101 0.000 0.894 193 L HN 0.169 nan 8.230 nan 0.000 0.432 194 Y N 0.361 120.642 120.300 -0.032 0.000 2.128 194 Y HA -0.307 4.241 4.550 -0.002 0.000 0.284 194 Y C 2.394 178.291 175.900 -0.005 0.000 1.154 194 Y CA 2.122 60.216 58.100 -0.010 0.000 1.149 194 Y CB -0.025 38.407 38.460 -0.047 0.000 0.976 194 Y HN 0.375 nan 8.280 nan 0.000 0.505 195 E N -0.667 119.439 120.200 -0.158 0.000 2.110 195 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 195 E C 1.734 178.258 176.600 -0.126 0.000 0.988 195 E CA 1.356 57.623 56.400 -0.222 0.000 0.804 195 E CB -0.527 29.110 29.700 -0.103 0.000 0.745 195 E HN 0.741 nan 8.360 nan 0.000 0.458 196 W N 1.509 122.697 121.300 -0.187 0.000 2.355 196 W HA -0.161 4.498 4.660 -0.001 0.000 0.309 196 W C 1.738 178.167 176.519 -0.150 0.000 1.206 196 W CA 1.402 58.649 57.345 -0.163 0.000 1.284 196 W CB -0.192 29.152 29.460 -0.194 0.000 1.145 196 W HN -0.079 nan 8.180 nan 0.000 0.502 197 I N 0.655 121.108 120.570 -0.195 0.000 2.264 197 I HA -0.357 3.812 4.170 -0.002 0.000 0.248 197 I C 2.433 178.326 176.117 -0.373 0.000 1.111 197 I CA 1.373 62.432 61.300 -0.403 0.000 1.382 197 I CB -0.825 37.129 38.000 -0.076 0.000 1.060 197 I HN 0.049 nan 8.210 nan 0.000 0.418 198 L N 0.218 121.224 121.223 -0.362 0.000 2.083 198 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 198 L C 2.727 179.439 176.870 -0.264 0.000 1.083 198 L CA 1.411 56.058 54.840 -0.323 0.000 0.752 198 L CB -0.502 41.316 42.059 -0.401 0.000 0.899 198 L HN 0.220 nan 8.230 nan 0.000 0.433 199 R N -1.731 118.594 120.500 -0.291 0.000 2.119 199 R HA -0.123 4.216 4.340 -0.002 0.000 0.222 199 R C 2.094 178.230 176.300 -0.273 0.000 1.088 199 R CA 0.936 56.891 56.100 -0.240 0.000 0.984 199 R CB -0.186 29.994 30.300 -0.201 0.000 0.884 199 R HN 0.264 nan 8.270 nan 0.000 0.447 200 Y N 1.767 121.703 120.300 -0.606 0.000 2.365 200 Y HA 0.074 4.623 4.550 -0.002 0.000 0.293 200 Y C 0.761 176.428 175.900 -0.388 0.000 1.119 200 Y CA 0.649 58.366 58.100 -0.638 0.000 1.203 200 Y CB 0.206 37.892 38.460 -1.290 0.000 1.026 200 Y HN -0.206 nan 8.280 nan 0.000 0.549 201 K N 0.000 120.243 120.400 -0.262 0.000 2.780 201 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 201 K CA 0.000 56.172 56.287 -0.191 0.000 0.838 201 K CB 0.000 32.420 32.500 -0.134 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543