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 3kd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSLLVIGSLA FDDIETPFGR SDNTLGGSST YIALSASYFT DEPIRXVGVV DATA SEQUENCE GSDFGKEHFD LLHAKNIDTR GIQVIEDGKT FRWAGRYHYD XNTRDTLDTQ DATA SEQUENCE LNVFAEFDPH VPQYYRDSKF VCLGNIDPEL QLKVLDQIDD PKLVVCDTXN DATA SEQUENCE FWIEGKPEEL KKVLARVDVF IVNDSEARLL SGDPNLVKTA RIIREXGPKT DATA SEQUENCE LIIKKGEHGA LLFTDNGIFA APAFPLESIY DPTGAGDTFA GGFIGHLARC DATA SEQUENCE GNTSEAEXRK AVLYGSAXAS FCVEQFGPYR YNDLDLLEVD DRYQSFLELS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.904 176.870 0.056 0.000 1.165 1 L CA 0.000 54.883 54.840 0.071 0.000 0.813 1 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 2 S N 1.329 117.080 115.700 0.085 0.000 2.560 2 S HA 0.552 4.999 4.470 -0.038 0.000 0.284 2 S C -0.383 174.266 174.600 0.083 0.000 1.327 2 S CA -0.337 57.893 58.200 0.049 0.000 1.055 2 S CB 2.065 65.289 63.200 0.039 0.000 0.868 2 S HN 0.466 nan 8.310 nan 0.000 0.506 3 L N 3.571 124.800 121.223 0.010 0.000 2.381 3 L HA 0.628 4.945 4.340 -0.038 0.000 0.274 3 L C -1.118 175.718 176.870 -0.057 0.000 0.988 3 L CA -0.841 54.008 54.840 0.016 0.000 0.824 3 L CB 1.771 43.810 42.059 -0.032 0.000 1.263 3 L HN 0.841 nan 8.230 nan 0.000 0.410 4 L N 6.508 127.703 121.223 -0.046 0.000 2.322 4 L HA 0.677 4.994 4.340 -0.038 0.000 0.281 4 L C -1.383 175.460 176.870 -0.045 0.000 1.014 4 L CA -0.527 54.245 54.840 -0.114 0.000 0.815 4 L CB 1.949 43.938 42.059 -0.116 0.000 1.247 4 L HN 0.502 nan 8.230 nan 0.000 0.421 5 V N 6.220 126.106 119.914 -0.047 0.000 2.495 5 V HA 0.509 4.606 4.120 -0.038 0.000 0.298 5 V C -0.241 175.868 176.094 0.026 0.000 1.031 5 V CA -0.576 61.724 62.300 -0.001 0.000 0.871 5 V CB 2.074 33.897 31.823 -0.001 0.000 0.988 5 V HN 0.624 nan 8.190 nan 0.000 0.432 6 I N 2.842 123.436 120.570 0.038 0.000 2.740 6 I HA 0.995 5.142 4.170 -0.038 0.000 0.303 6 I C 0.436 176.571 176.117 0.030 0.000 1.044 6 I CA 0.421 61.762 61.300 0.068 0.000 1.064 6 I CB 2.089 40.134 38.000 0.075 0.000 1.249 6 I HN 0.879 nan 8.210 nan 0.000 0.433 7 G N 2.367 111.180 108.800 0.022 0.000 2.343 7 G HA2 0.354 4.291 3.960 -0.038 0.000 0.289 7 G HA3 0.354 4.291 3.960 -0.038 0.000 0.289 7 G C -1.354 173.388 174.900 -0.264 0.000 1.295 7 G CA -0.261 44.774 45.100 -0.108 0.000 0.869 7 G HN 0.804 nan 8.290 nan 0.000 0.522 8 S N -1.022 114.377 115.700 -0.501 0.000 2.610 8 S HA 0.788 5.235 4.470 -0.038 0.000 0.273 8 S C -0.282 174.038 174.600 -0.467 0.000 1.274 8 S CA -0.484 57.203 58.200 -0.856 0.000 1.023 8 S CB 1.458 63.898 63.200 -1.266 0.000 0.962 8 S HN 0.818 nan 8.310 nan 0.000 0.523 9 L N 1.853 122.871 121.223 -0.341 0.000 2.381 9 L HA 0.833 5.150 4.340 -0.038 0.000 0.274 9 L C 0.069 176.767 176.870 -0.287 0.000 0.988 9 L CA -0.317 54.348 54.840 -0.292 0.000 0.824 9 L CB 1.608 43.452 42.059 -0.359 0.000 1.263 9 L HN 1.072 nan 8.230 nan 0.000 0.410 10 A N 2.303 124.945 122.820 -0.297 0.000 2.506 10 A HA 0.850 5.147 4.320 -0.038 0.000 0.305 10 A C -2.068 175.319 177.584 -0.328 0.000 1.166 10 A CA -0.432 51.486 52.037 -0.197 0.000 0.638 10 A CB 1.158 20.172 19.000 0.023 0.000 1.336 10 A HN 0.339 nan 8.150 nan 0.000 0.493 11 F N 1.230 121.317 119.950 0.228 0.000 2.493 11 F HA 0.526 5.027 4.527 -0.043 0.000 0.329 11 F C -0.688 175.258 175.800 0.243 0.000 1.126 11 F CA -0.598 57.507 58.000 0.175 0.000 0.937 11 F CB 2.215 41.297 39.000 0.137 0.000 1.146 11 F HN 0.384 nan 8.300 nan 0.000 0.442 12 D N 2.065 122.720 120.400 0.425 0.000 2.350 12 D HA 0.272 4.889 4.640 -0.038 0.000 0.245 12 D C -1.127 175.301 176.300 0.213 0.000 1.036 12 D CA -0.470 53.768 54.000 0.398 0.000 0.848 12 D CB 2.175 43.331 40.800 0.593 0.000 1.307 12 D HN 0.338 nan 8.370 nan 0.000 0.469 13 D N 1.708 122.143 120.400 0.058 0.000 2.454 13 D HA 0.343 4.960 4.640 -0.038 0.000 0.225 13 D C 0.088 176.325 176.300 -0.106 0.000 1.081 13 D CA -0.222 53.757 54.000 -0.036 0.000 0.864 13 D CB 1.232 41.986 40.800 -0.078 0.000 1.040 13 D HN 0.250 nan 8.370 nan 0.000 0.517 14 I N 1.338 121.896 120.570 -0.020 0.000 2.359 14 I HA 0.274 4.421 4.170 -0.038 0.000 0.294 14 I C 0.441 176.596 176.117 0.065 0.000 0.987 14 I CA -0.559 60.793 61.300 0.086 0.000 1.225 14 I CB 1.712 39.923 38.000 0.351 0.000 1.366 14 I HN 0.117 nan 8.210 nan 0.000 0.466 15 E N 5.064 125.340 120.200 0.127 0.000 2.256 15 E HA 0.519 4.846 4.350 -0.038 0.000 0.268 15 E C -1.259 175.462 176.600 0.201 0.000 0.877 15 E CA -0.480 55.986 56.400 0.110 0.000 0.757 15 E CB 2.241 31.921 29.700 -0.033 0.000 1.183 15 E HN 0.737 nan 8.360 nan 0.000 0.418 16 T N 0.367 115.042 114.554 0.203 0.000 2.888 16 T HA 0.472 4.799 4.350 -0.038 0.000 0.288 16 T C -2.282 172.323 174.700 -0.158 0.000 1.063 16 T CA -1.771 60.378 62.100 0.081 0.000 1.010 16 T CB 1.549 70.517 68.868 0.166 0.000 1.214 16 T HN 0.165 nan 8.240 nan 0.000 0.533 17 P HA 0.149 nan 4.420 nan 0.000 0.226 17 P C 0.376 177.176 177.300 -0.833 0.000 1.153 17 P CA 0.680 63.262 63.100 -0.864 0.000 0.777 17 P CB -0.135 30.536 31.700 -1.716 0.000 0.794 18 F N -1.820 118.125 119.950 -0.008 0.000 2.678 18 F HA 0.441 4.948 4.527 -0.034 0.000 0.291 18 F C 1.547 177.419 175.800 0.120 0.000 1.123 18 F CA 0.318 58.354 58.000 0.061 0.000 1.395 18 F CB -0.223 38.814 39.000 0.061 0.000 1.121 18 F HN -0.151 nan 8.300 nan 0.000 0.592 19 G N 0.075 109.056 108.800 0.301 0.000 2.489 19 G HA2 0.601 4.538 3.960 -0.038 0.000 0.305 19 G HA3 0.601 4.538 3.960 -0.038 0.000 0.305 19 G C -1.628 173.441 174.900 0.282 0.000 1.311 19 G CA -1.023 44.262 45.100 0.308 0.000 0.813 19 G HN 0.165 nan 8.290 nan 0.000 0.480 20 R N -2.002 118.494 120.500 -0.007 0.000 2.781 20 R HA 0.852 5.169 4.340 -0.038 0.000 0.269 20 R C -1.356 174.480 176.300 -0.772 0.000 1.025 20 R CA -0.815 55.086 56.100 -0.332 0.000 0.914 20 R CB 1.759 31.971 30.300 -0.147 0.000 1.236 20 R HN 0.922 nan 8.270 nan 0.000 0.465 21 S N 0.397 115.662 115.700 -0.725 0.000 2.706 21 S HA 0.320 4.767 4.470 -0.038 0.000 0.270 21 S C -1.657 172.818 174.600 -0.208 0.000 1.163 21 S CA -0.805 57.078 58.200 -0.528 0.000 1.042 21 S CB 0.873 63.636 63.200 -0.727 0.000 1.079 21 S HN 0.607 nan 8.310 nan 0.000 0.474 22 D N 2.745 123.075 120.400 -0.116 0.000 2.268 22 D HA 0.372 4.990 4.640 -0.038 0.000 0.249 22 D C 0.096 176.402 176.300 0.009 0.000 1.008 22 D CA -0.417 53.556 54.000 -0.044 0.000 0.939 22 D CB 0.841 41.606 40.800 -0.058 0.000 1.170 22 D HN 0.815 nan 8.370 nan 0.000 0.468 23 N N -0.550 118.175 118.700 0.043 0.000 2.721 23 N HA -0.146 4.571 4.740 -0.038 0.000 0.249 23 N C -0.790 174.833 175.510 0.188 0.000 1.072 23 N CA 0.385 53.458 53.050 0.038 0.000 0.710 23 N CB -1.017 37.404 38.487 -0.109 0.000 0.993 23 N HN 0.282 nan 8.380 nan 0.000 0.547 24 T N 0.982 115.695 114.554 0.264 0.000 2.832 24 T HA 0.320 4.647 4.350 -0.038 0.000 0.296 24 T C 0.533 175.442 174.700 0.348 0.000 0.968 24 T CA -0.706 61.585 62.100 0.318 0.000 1.107 24 T CB 1.361 70.399 68.868 0.283 0.000 0.916 24 T HN 0.238 nan 8.240 nan 0.000 0.517 25 L N 3.662 125.043 121.223 0.262 0.000 2.540 25 L HA 0.495 4.812 4.340 -0.038 0.000 0.276 25 L C 0.550 177.374 176.870 -0.077 0.000 1.212 25 L CA 1.054 55.877 54.840 -0.029 0.000 0.893 25 L CB -0.426 41.564 42.059 -0.115 0.000 1.138 25 L HN 0.838 nan 8.230 nan 0.000 0.491 26 G N 1.950 110.676 108.800 -0.123 0.000 2.772 26 G HA2 0.676 4.613 3.960 -0.038 0.000 0.284 26 G HA3 0.676 4.613 3.960 -0.038 0.000 0.284 26 G C -0.407 174.419 174.900 -0.124 0.000 1.217 26 G CA -0.102 44.967 45.100 -0.051 0.000 0.831 26 G HN 1.466 nan 8.290 nan 0.000 0.523 27 G N -1.513 107.256 108.800 -0.052 0.000 2.784 27 G HA2 0.346 4.283 3.960 -0.038 0.000 0.686 27 G HA3 0.346 4.283 3.960 -0.038 0.000 0.686 27 G C 0.938 175.790 174.900 -0.081 0.000 1.156 27 G CA 0.587 45.551 45.100 -0.227 0.000 0.757 27 G HN 2.030 nan 8.290 nan 0.000 0.642 28 S N -0.031 115.566 115.700 -0.172 0.000 2.383 28 S HA -0.156 4.291 4.470 -0.038 0.000 0.229 28 S C 2.702 177.296 174.600 -0.010 0.000 1.030 28 S CA 2.430 60.596 58.200 -0.057 0.000 1.002 28 S CB -0.436 62.692 63.200 -0.120 0.000 0.829 28 S HN 2.300 nan 8.310 nan 0.000 0.467 29 S N 1.200 116.855 115.700 -0.075 0.000 2.406 29 S HA -0.073 4.374 4.470 -0.038 0.000 0.228 29 S C 1.844 176.423 174.600 -0.036 0.000 1.020 29 S CA 1.193 59.370 58.200 -0.039 0.000 0.965 29 S CB -1.383 61.792 63.200 -0.041 0.000 0.798 29 S HN 0.564 nan 8.310 nan 0.000 0.488 30 T N 1.215 115.718 114.554 -0.084 0.000 2.708 30 T HA -0.041 4.286 4.350 -0.038 0.000 0.266 30 T C 1.408 176.022 174.700 -0.144 0.000 1.037 30 T CA 1.722 63.733 62.100 -0.149 0.000 1.146 30 T CB -0.590 68.117 68.868 -0.268 0.000 0.865 30 T HN 0.504 nan 8.240 nan 0.000 0.435 31 Y N 0.952 121.240 120.300 -0.021 0.000 2.200 31 Y HA 0.038 4.564 4.550 -0.041 0.000 0.290 31 Y C 2.264 178.166 175.900 0.004 0.000 1.137 31 Y CA 0.509 58.626 58.100 0.027 0.000 1.163 31 Y CB -0.562 37.923 38.460 0.042 0.000 0.988 31 Y HN 0.174 nan 8.280 nan 0.000 0.518 32 I N -0.657 119.999 120.570 0.143 0.000 2.179 32 I HA -0.352 3.795 4.170 -0.038 0.000 0.242 32 I C 2.563 178.697 176.117 0.028 0.000 1.088 32 I CA 1.307 62.654 61.300 0.077 0.000 1.357 32 I CB -0.629 37.404 38.000 0.055 0.000 1.051 32 I HN 0.191 nan 8.210 nan 0.000 0.409 33 A N 0.836 123.660 122.820 0.006 0.000 1.898 33 A HA -0.131 4.166 4.320 -0.038 0.000 0.216 33 A C 2.299 179.865 177.584 -0.030 0.000 1.181 33 A CA 1.279 53.310 52.037 -0.010 0.000 0.620 33 A CB -0.838 18.157 19.000 -0.008 0.000 0.819 33 A HN 0.368 nan 8.150 nan 0.000 0.442 34 L N -0.689 120.492 121.223 -0.070 0.000 2.083 34 L HA -0.168 4.149 4.340 -0.038 0.000 0.209 34 L C 2.932 179.686 176.870 -0.194 0.000 1.083 34 L CA 1.586 56.342 54.840 -0.141 0.000 0.752 34 L CB -0.424 41.516 42.059 -0.197 0.000 0.899 34 L HN 0.518 nan 8.230 nan 0.000 0.433 35 S N -0.361 115.213 115.700 -0.210 0.000 2.357 35 S HA -0.103 4.344 4.470 -0.038 0.000 0.221 35 S C 2.138 176.849 174.600 0.185 0.000 1.031 35 S CA 1.053 59.184 58.200 -0.115 0.000 0.982 35 S CB -0.065 63.123 63.200 -0.021 0.000 0.853 35 S HN 0.410 nan 8.310 nan 0.000 0.458 36 A N 1.370 124.255 122.820 0.108 0.000 1.972 36 A HA -0.058 4.239 4.320 -0.038 0.000 0.219 36 A C 2.356 180.052 177.584 0.187 0.000 1.169 36 A CA 2.086 54.205 52.037 0.136 0.000 0.635 36 A CB -1.185 17.817 19.000 0.004 0.000 0.810 36 A HN 0.834 nan 8.150 nan 0.000 0.446 37 S N -1.453 114.296 115.700 0.081 0.000 2.440 37 S HA -0.204 4.243 4.470 -0.038 0.000 0.238 37 S C 1.599 176.126 174.600 -0.122 0.000 1.010 37 S CA 1.344 59.521 58.200 -0.038 0.000 0.972 37 S CB -0.849 62.281 63.200 -0.117 0.000 0.774 37 S HN 0.607 nan 8.310 nan 0.000 0.501 38 Y N 0.092 120.326 120.300 -0.111 0.000 2.583 38 Y HA 0.257 4.784 4.550 -0.039 0.000 0.293 38 Y C 1.165 176.701 175.900 -0.606 0.000 1.157 38 Y CA 0.463 58.356 58.100 -0.345 0.000 1.315 38 Y CB -0.144 38.048 38.460 -0.447 0.000 1.021 38 Y HN 0.338 nan 8.280 nan 0.000 0.536 39 F N -1.922 117.980 119.950 -0.079 0.000 2.711 39 F HA 0.100 4.604 4.527 -0.039 0.000 0.296 39 F C 1.275 176.966 175.800 -0.181 0.000 1.096 39 F CA -0.180 57.720 58.000 -0.167 0.000 1.280 39 F CB -0.146 38.718 39.000 -0.228 0.000 1.060 39 F HN -0.294 nan 8.300 nan 0.000 0.608 40 T N -2.109 112.446 114.554 0.002 0.000 2.913 40 T HA 0.198 4.525 4.350 -0.038 0.000 0.287 40 T C 0.445 175.097 174.700 -0.080 0.000 1.008 40 T CA -0.583 61.481 62.100 -0.059 0.000 1.067 40 T CB 1.607 70.438 68.868 -0.061 0.000 0.996 40 T HN -0.002 nan 8.240 nan 0.000 0.513 41 D N 0.193 120.547 120.400 -0.076 0.000 2.338 41 D HA 0.078 4.696 4.640 -0.038 0.000 0.208 41 D C 0.414 176.677 176.300 -0.060 0.000 0.997 41 D CA 0.501 54.458 54.000 -0.072 0.000 0.880 41 D CB 0.460 41.222 40.800 -0.064 0.000 0.980 41 D HN 0.562 nan 8.370 nan 0.000 0.509 42 E N 1.102 121.271 120.200 -0.053 0.000 2.227 42 E HA 0.386 4.713 4.350 -0.038 0.000 0.268 42 E C -2.399 174.177 176.600 -0.040 0.000 0.990 42 E CA -2.493 53.883 56.400 -0.040 0.000 0.856 42 E CB 0.429 30.112 29.700 -0.029 0.000 1.159 42 E HN -0.130 nan 8.360 nan 0.000 0.401 43 P HA 0.065 nan 4.420 nan 0.000 0.264 43 P C -0.112 177.171 177.300 -0.028 0.000 1.193 43 P CA 0.353 63.441 63.100 -0.020 0.000 0.763 43 P CB 0.314 32.012 31.700 -0.002 0.000 0.810 44 I N 3.984 124.537 120.570 -0.028 0.000 2.588 44 I HA 0.072 4.220 4.170 -0.038 0.000 0.283 44 I C 1.384 177.461 176.117 -0.066 0.000 1.119 44 I CA 0.104 61.375 61.300 -0.047 0.000 1.419 44 I CB 0.433 38.416 38.000 -0.029 0.000 1.394 44 I HN 0.311 nan 8.210 nan 0.000 0.562 48 G N 2.251 111.170 108.800 0.199 0.000 2.428 48 G HA2 0.740 4.677 3.960 -0.038 0.000 0.305 48 G HA3 0.740 4.677 3.960 -0.038 0.000 0.305 48 G C -2.025 172.552 174.900 -0.537 0.000 1.260 48 G CA 0.131 45.209 45.100 -0.037 0.000 0.853 48 G HN 1.469 nan 8.290 nan 0.000 0.480 49 V N -0.425 118.915 119.914 -0.957 0.000 2.969 49 V HA 0.780 4.877 4.120 -0.038 0.000 0.304 49 V C -0.860 174.840 176.094 -0.657 0.000 1.192 49 V CA 0.137 61.886 62.300 -0.919 0.000 0.962 49 V CB 1.705 32.665 31.823 -1.438 0.000 1.045 49 V HN 1.934 nan 8.190 nan 0.000 0.428 50 V N 2.928 122.607 119.914 -0.393 0.000 3.167 50 V HA 1.086 5.183 4.120 -0.038 0.000 0.310 50 V C 0.313 176.364 176.094 -0.073 0.000 1.207 50 V CA 0.028 62.147 62.300 -0.302 0.000 1.059 50 V CB 1.393 32.849 31.823 -0.612 0.000 1.079 50 V HN 1.271 nan 8.190 nan 0.000 0.446 51 G N 0.096 108.938 108.800 0.070 0.000 2.557 51 G HA2 0.471 4.408 3.960 -0.038 0.000 0.302 51 G HA3 0.471 4.408 3.960 -0.038 0.000 0.302 51 G C 0.887 175.920 174.900 0.221 0.000 1.311 51 G CA 0.070 45.254 45.100 0.140 0.000 1.030 51 G HN 1.649 nan 8.290 nan 0.000 0.509 52 S N -0.827 114.987 115.700 0.190 0.000 2.515 52 S HA -0.103 4.344 4.470 -0.038 0.000 0.231 52 S C 1.415 176.159 174.600 0.240 0.000 0.987 52 S CA 1.457 59.776 58.200 0.199 0.000 0.936 52 S CB -0.111 63.170 63.200 0.135 0.000 0.766 52 S HN 0.670 nan 8.310 nan 0.000 0.528 53 D N 0.178 120.742 120.400 0.274 0.000 2.355 53 D HA -0.041 4.576 4.640 -0.038 0.000 0.218 53 D C 0.176 176.744 176.300 0.447 0.000 1.004 53 D CA -0.292 53.874 54.000 0.277 0.000 0.880 53 D CB -0.590 40.344 40.800 0.223 0.000 0.911 53 D HN 0.437 nan 8.370 nan 0.000 0.528 54 F N 2.839 123.014 119.950 0.374 0.000 2.556 54 F HA 0.388 4.890 4.527 -0.042 0.000 0.344 54 F C 1.260 177.311 175.800 0.419 0.000 1.255 54 F CA -0.745 57.520 58.000 0.442 0.000 1.091 54 F CB 0.078 39.178 39.000 0.166 0.000 1.325 54 F HN -0.114 nan 8.300 nan 0.000 0.627 55 G N 4.929 113.892 108.800 0.273 0.000 2.630 55 G HA2 -0.044 3.893 3.960 -0.038 0.000 0.236 55 G HA3 -0.044 3.893 3.960 -0.038 0.000 0.236 55 G C 0.854 175.765 174.900 0.018 0.000 1.248 55 G CA -0.210 44.926 45.100 0.059 0.000 0.844 55 G HN 0.861 nan 8.290 nan 0.000 0.588 56 K N -0.399 120.054 120.400 0.089 0.000 2.365 56 K HA -0.077 4.220 4.320 -0.038 0.000 0.199 56 K C 1.824 178.433 176.600 0.015 0.000 1.045 56 K CA 1.613 58.006 56.287 0.177 0.000 0.962 56 K CB 0.047 32.620 32.500 0.121 0.000 0.759 56 K HN 0.616 nan 8.250 nan 0.000 0.469 57 E N 1.261 121.350 120.200 -0.185 0.000 2.153 57 E HA -0.240 4.087 4.350 -0.038 0.000 0.194 57 E C 1.382 177.839 176.600 -0.239 0.000 0.988 57 E CA 1.191 57.453 56.400 -0.231 0.000 0.811 57 E CB -0.548 28.951 29.700 -0.336 0.000 0.746 57 E HN 0.556 nan 8.360 nan 0.000 0.466 58 H N -0.299 118.647 119.070 -0.206 0.000 2.395 58 H HA 0.029 4.563 4.556 -0.037 0.000 0.299 58 H C 1.895 177.051 175.328 -0.286 0.000 1.070 58 H CA 0.962 56.785 56.048 -0.375 0.000 1.356 58 H CB -0.501 28.643 29.762 -1.031 0.000 1.401 58 H HN 0.173 nan 8.280 nan 0.000 0.524 59 F N 1.709 121.619 119.950 -0.066 0.000 2.186 59 F HA -0.114 4.392 4.527 -0.036 0.000 0.299 59 F C 2.062 177.619 175.800 -0.405 0.000 1.090 59 F CA 0.997 58.888 58.000 -0.182 0.000 1.307 59 F CB -0.084 38.845 39.000 -0.117 0.000 1.019 59 F HN 0.051 nan 8.300 nan 0.000 0.489 60 D N -0.146 120.250 120.400 -0.006 0.000 2.178 60 D HA -0.139 4.478 4.640 -0.038 0.000 0.202 60 D C 2.299 178.619 176.300 0.034 0.000 0.974 60 D CA 0.720 54.733 54.000 0.022 0.000 0.841 60 D CB -0.486 40.342 40.800 0.047 0.000 0.953 60 D HN 0.206 nan 8.370 nan 0.000 0.478 61 L N 0.505 121.743 121.223 0.025 0.000 2.027 61 L HA -0.102 4.215 4.340 -0.038 0.000 0.206 61 L C 2.195 179.099 176.870 0.055 0.000 1.074 61 L CA 1.303 56.181 54.840 0.064 0.000 0.745 61 L CB -0.363 41.755 42.059 0.098 0.000 0.898 61 L HN -0.021 nan 8.230 nan 0.000 0.433 62 L N -1.422 119.815 121.223 0.023 0.000 2.027 62 L HA -0.237 4.080 4.340 -0.038 0.000 0.206 62 L C 2.466 179.430 176.870 0.156 0.000 1.074 62 L CA 1.541 56.417 54.840 0.060 0.000 0.745 62 L CB -0.880 41.216 42.059 0.063 0.000 0.898 62 L HN 0.406 nan 8.230 nan 0.000 0.433 63 H N -0.605 118.535 119.070 0.117 0.000 2.456 63 H HA -0.076 4.458 4.556 -0.037 0.000 0.296 63 H C 2.249 177.602 175.328 0.041 0.000 1.079 63 H CA 0.498 56.597 56.048 0.084 0.000 1.322 63 H CB 0.116 29.938 29.762 0.100 0.000 1.388 63 H HN 0.401 nan 8.280 nan 0.000 0.538 64 A N 0.934 123.844 122.820 0.150 0.000 2.067 64 A HA -0.088 4.209 4.320 -0.038 0.000 0.219 64 A C 1.721 179.318 177.584 0.021 0.000 1.158 64 A CA 1.000 53.082 52.037 0.074 0.000 0.661 64 A CB 0.100 19.138 19.000 0.063 0.000 0.801 64 A HN 0.102 nan 8.150 nan 0.000 0.452 65 K N -0.414 119.998 120.400 0.019 0.000 2.437 65 K HA 0.088 4.386 4.320 -0.038 0.000 0.205 65 K C 0.071 176.644 176.600 -0.046 0.000 1.026 65 K CA 0.037 56.289 56.287 -0.057 0.000 1.153 65 K CB -0.332 32.128 32.500 -0.067 0.000 0.863 65 K HN 0.472 nan 8.250 nan 0.000 0.502 66 N N 1.117 119.821 118.700 0.007 0.000 2.758 66 N HA -0.188 4.529 4.740 -0.038 0.000 0.248 66 N C -1.020 174.506 175.510 0.027 0.000 1.076 66 N CA 0.309 53.363 53.050 0.005 0.000 0.696 66 N CB -1.513 36.950 38.487 -0.041 0.000 0.979 66 N HN 0.275 nan 8.380 nan 0.000 0.550 67 I N -0.094 120.531 120.570 0.092 0.000 2.365 67 I HA 0.142 4.289 4.170 -0.038 0.000 0.291 67 I C 0.488 176.711 176.117 0.176 0.000 1.004 67 I CA -0.705 60.661 61.300 0.110 0.000 1.311 67 I CB 1.003 39.074 38.000 0.118 0.000 1.401 67 I HN 0.136 nan 8.210 nan 0.000 0.491 68 D N 5.003 125.480 120.400 0.128 0.000 2.336 68 D HA 0.057 4.674 4.640 -0.038 0.000 0.249 68 D C 0.869 177.331 176.300 0.270 0.000 1.213 68 D CA -0.128 53.972 54.000 0.166 0.000 0.870 68 D CB 1.054 41.951 40.800 0.161 0.000 1.076 68 D HN 0.642 nan 8.370 nan 0.000 0.483 69 T N 0.873 115.625 114.554 0.331 0.000 3.186 69 T HA 0.165 4.492 4.350 -0.038 0.000 0.257 69 T C 1.476 176.373 174.700 0.329 0.000 1.029 69 T CA -0.311 62.024 62.100 0.392 0.000 0.916 69 T CB 0.004 69.226 68.868 0.590 0.000 1.041 69 T HN 0.272 nan 8.240 nan 0.000 0.562 70 R N 0.768 121.446 120.500 0.297 0.000 2.200 70 R HA 0.033 4.350 4.340 -0.038 0.000 0.234 70 R C 2.393 178.817 176.300 0.207 0.000 1.127 70 R CA 1.212 57.439 56.100 0.212 0.000 0.989 70 R CB -0.418 29.979 30.300 0.161 0.000 0.869 70 R HN 0.525 nan 8.270 nan 0.000 0.459 71 G N 0.304 109.298 108.800 0.323 0.000 3.088 71 G HA2 0.089 4.026 3.960 -0.038 0.000 0.212 71 G HA3 0.089 4.026 3.960 -0.038 0.000 0.212 71 G C 0.403 175.451 174.900 0.246 0.000 1.173 71 G CA -0.240 45.027 45.100 0.278 0.000 0.779 71 G HN 0.084 nan 8.290 nan 0.000 0.540 72 I N 1.147 121.853 120.570 0.227 0.000 2.315 72 I HA 0.198 4.345 4.170 -0.038 0.000 0.291 72 I C -0.073 176.121 176.117 0.128 0.000 1.006 72 I CA -0.474 60.925 61.300 0.163 0.000 1.265 72 I CB 1.446 39.579 38.000 0.222 0.000 1.387 72 I HN 0.053 nan 8.210 nan 0.000 0.475 73 Q N 4.826 124.660 119.800 0.056 0.000 2.259 73 Q HA 0.484 4.801 4.340 -0.038 0.000 0.246 73 Q C -0.945 175.060 176.000 0.008 0.000 0.920 73 Q CA -0.605 55.229 55.803 0.051 0.000 0.895 73 Q CB 2.546 31.334 28.738 0.084 0.000 1.220 73 Q HN 0.417 nan 8.270 nan 0.000 0.439 74 V N 3.857 123.803 119.914 0.053 0.000 2.378 74 V HA 0.259 4.356 4.120 -0.038 0.000 0.288 74 V C -0.450 175.675 176.094 0.052 0.000 1.016 74 V CA -0.713 61.632 62.300 0.075 0.000 0.840 74 V CB 1.344 33.248 31.823 0.135 0.000 0.994 74 V HN 0.652 nan 8.190 nan 0.000 0.431 75 I N 4.897 125.486 120.570 0.033 0.000 2.301 75 I HA 0.218 4.365 4.170 -0.038 0.000 0.292 75 I C 0.926 177.078 176.117 0.058 0.000 1.046 75 I CA -0.293 61.029 61.300 0.036 0.000 1.282 75 I CB 1.052 39.062 38.000 0.016 0.000 1.409 75 I HN 0.840 nan 8.210 nan 0.000 0.484 76 E N 5.743 125.977 120.200 0.056 0.000 2.465 76 E HA -0.035 4.292 4.350 -0.038 0.000 0.260 76 E C -0.277 176.358 176.600 0.058 0.000 0.980 76 E CA -0.202 56.234 56.400 0.060 0.000 0.927 76 E CB 0.442 30.171 29.700 0.049 0.000 0.934 76 E HN 0.576 nan 8.360 nan 0.000 0.459 77 D N 1.257 121.697 120.400 0.065 0.000 2.978 77 D HA -0.148 4.469 4.640 -0.038 0.000 0.205 77 D C 0.490 176.828 176.300 0.064 0.000 1.093 77 D CA 1.615 55.652 54.000 0.061 0.000 1.006 77 D CB -1.273 39.556 40.800 0.048 0.000 1.116 77 D HN 0.689 nan 8.370 nan 0.000 0.419 78 G N 0.018 108.859 108.800 0.069 0.000 2.562 78 G HA2 0.476 4.413 3.960 -0.038 0.000 0.275 78 G HA3 0.476 4.413 3.960 -0.038 0.000 0.275 78 G C -0.102 174.853 174.900 0.092 0.000 1.196 78 G CA -0.383 44.758 45.100 0.068 0.000 0.908 78 G HN 0.004 nan 8.290 nan 0.000 0.524 79 K N -0.101 120.357 120.400 0.098 0.000 2.207 79 K HA 0.414 4.711 4.320 -0.038 0.000 0.255 79 K C -0.125 176.577 176.600 0.170 0.000 0.941 79 K CA -0.419 55.951 56.287 0.138 0.000 0.825 79 K CB 1.791 34.361 32.500 0.118 0.000 1.119 79 K HN 0.423 nan 8.250 nan 0.000 0.430 80 T N 2.376 117.085 114.554 0.258 0.000 2.930 80 T HA 0.020 4.347 4.350 -0.038 0.000 0.306 80 T C 0.028 174.928 174.700 0.333 0.000 1.045 80 T CA -0.172 62.100 62.100 0.286 0.000 1.134 80 T CB 0.038 69.158 68.868 0.421 0.000 0.961 80 T HN 0.351 nan 8.240 nan 0.000 0.545 81 F N 3.991 124.040 119.950 0.165 0.000 2.635 81 F HA 0.079 4.585 4.527 -0.035 0.000 0.379 81 F C 0.786 176.688 175.800 0.169 0.000 1.094 81 F CA 0.120 58.223 58.000 0.171 0.000 1.300 81 F CB 0.424 39.513 39.000 0.148 0.000 1.035 81 F HN 0.308 nan 8.300 nan 0.000 0.581 82 R N 5.178 125.837 120.500 0.266 0.000 2.750 82 R HA 0.373 4.690 4.340 -0.038 0.000 0.281 82 R C -1.933 174.594 176.300 0.377 0.000 0.972 82 R CA -0.887 55.423 56.100 0.350 0.000 0.912 82 R CB 1.598 32.011 30.300 0.188 0.000 1.187 82 R HN 0.880 nan 8.270 nan 0.000 0.464 83 W N 0.858 122.288 121.300 0.217 0.000 3.256 83 W HA 0.655 5.316 4.660 0.002 0.000 0.324 83 W C -1.676 174.903 176.519 0.100 0.000 1.196 83 W CA -0.452 56.985 57.345 0.153 0.000 1.206 83 W CB 1.825 31.426 29.460 0.236 0.000 1.385 83 W HN 0.719 nan 8.180 nan 0.000 0.522 84 A N 3.349 125.649 122.820 -0.865 0.000 2.343 84 A HA 0.891 5.188 4.320 -0.038 0.000 0.308 84 A C -0.636 176.094 177.584 -1.422 0.000 1.092 84 A CA -0.294 51.215 52.037 -0.880 0.000 0.751 84 A CB 1.081 19.832 19.000 -0.414 0.000 1.203 84 A HN 1.235 nan 8.150 nan 0.000 0.452 85 G N 0.716 108.712 108.800 -1.340 0.000 2.612 85 G HA2 0.634 4.571 3.960 -0.038 0.000 0.298 85 G HA3 0.634 4.571 3.960 -0.038 0.000 0.298 85 G C -1.018 173.570 174.900 -0.519 0.000 1.336 85 G CA -0.697 43.798 45.100 -1.007 0.000 0.953 85 G HN 0.819 nan 8.290 nan 0.000 0.482 86 R N 0.948 121.172 120.500 -0.460 0.000 2.502 86 R HA 0.552 4.869 4.340 -0.038 0.000 0.300 86 R C -1.341 174.600 176.300 -0.598 0.000 0.984 86 R CA -0.646 55.219 56.100 -0.392 0.000 0.882 86 R CB 1.213 31.341 30.300 -0.287 0.000 1.180 86 R HN 0.540 nan 8.270 nan 0.000 0.444 87 Y N 1.337 121.446 120.300 -0.320 0.000 2.545 87 Y HA 0.410 4.940 4.550 -0.033 0.000 0.324 87 Y C 0.448 175.945 175.900 -0.672 0.000 1.220 87 Y CA -0.200 57.699 58.100 -0.335 0.000 1.290 87 Y CB 1.280 39.683 38.460 -0.095 0.000 1.355 87 Y HN 0.654 nan 8.280 nan 0.000 0.516 88 H N -2.647 116.495 119.070 0.119 0.000 3.218 88 H HA 0.263 4.796 4.556 -0.040 0.000 0.303 88 H C -0.346 174.935 175.328 -0.078 0.000 1.605 88 H CA -0.781 55.251 56.048 -0.026 0.000 1.298 88 H CB 0.265 30.073 29.762 0.076 0.000 1.856 88 H HN 0.581 nan 8.280 nan 0.000 0.656 89 Y N 0.811 121.243 120.300 0.219 0.000 2.483 89 Y HA -0.129 4.398 4.550 -0.037 0.000 0.291 89 Y C 0.954 176.969 175.900 0.192 0.000 1.143 89 Y CA 0.915 59.127 58.100 0.185 0.000 1.289 89 Y CB -0.233 38.308 38.460 0.135 0.000 0.983 89 Y HN 0.545 nan 8.280 nan 0.000 0.556 93 T N 0.244 114.950 114.554 0.253 0.000 2.813 93 T HA 0.631 4.958 4.350 -0.038 0.000 0.297 93 T C 0.386 175.213 174.700 0.211 0.000 1.036 93 T CA -0.299 61.927 62.100 0.210 0.000 1.044 93 T CB 1.212 70.182 68.868 0.170 0.000 0.993 93 T HN 0.648 nan 8.240 nan 0.000 0.535 94 R N -0.327 120.220 120.500 0.077 0.000 2.716 94 R HA 0.505 4.822 4.340 -0.038 0.000 0.271 94 R C -2.050 174.241 176.300 -0.016 0.000 1.028 94 R CA -1.024 54.998 56.100 -0.129 0.000 0.883 94 R CB 1.132 31.059 30.300 -0.622 0.000 1.250 94 R HN 0.528 nan 8.270 nan 0.000 0.465 95 D N 1.217 121.585 120.400 -0.053 0.000 2.192 95 D HA 0.258 4.875 4.640 -0.038 0.000 0.246 95 D C -0.667 175.606 176.300 -0.045 0.000 1.042 95 D CA -0.344 53.659 54.000 0.006 0.000 0.847 95 D CB 2.301 43.124 40.800 0.038 0.000 1.186 95 D HN 0.385 nan 8.370 nan 0.000 0.461 96 T N 2.577 117.158 114.554 0.044 0.000 2.727 96 T HA 0.128 4.455 4.350 -0.038 0.000 0.298 96 T C 1.409 176.080 174.700 -0.049 0.000 0.942 96 T CA -0.383 61.757 62.100 0.067 0.000 0.997 96 T CB 0.616 69.648 68.868 0.274 0.000 0.917 96 T HN 0.090 nan 8.240 nan 0.000 0.487 97 L N 2.643 123.749 121.223 -0.194 0.000 2.249 97 L HA 0.349 4.666 4.340 -0.038 0.000 0.207 97 L C 0.826 177.629 176.870 -0.112 0.000 1.090 97 L CA 0.989 55.741 54.840 -0.148 0.000 0.802 97 L CB -0.176 41.766 42.059 -0.195 0.000 0.947 97 L HN 0.595 nan 8.230 nan 0.000 0.453 98 D N -2.599 117.709 120.400 -0.153 0.000 2.717 98 D HA 0.449 5.066 4.640 -0.038 0.000 0.223 98 D C -1.302 174.984 176.300 -0.022 0.000 1.240 98 D CA -0.255 53.699 54.000 -0.076 0.000 0.801 98 D CB 1.712 42.459 40.800 -0.087 0.000 1.556 98 D HN -0.217 nan 8.370 nan 0.000 0.462 99 T N 2.963 117.515 114.554 -0.004 0.000 3.050 99 T HA 0.354 4.682 4.350 -0.038 0.000 0.310 99 T C -1.287 173.302 174.700 -0.185 0.000 0.978 99 T CA -0.787 61.272 62.100 -0.068 0.000 1.013 99 T CB 1.409 70.158 68.868 -0.199 0.000 1.000 99 T HN 0.188 nan 8.240 nan 0.000 0.447 100 Q N 3.453 123.068 119.800 -0.309 0.000 2.413 100 Q HA 0.327 4.644 4.340 -0.038 0.000 0.258 100 Q C 0.618 176.274 176.000 -0.574 0.000 1.037 100 Q CA -0.592 55.040 55.803 -0.285 0.000 0.764 100 Q CB 1.712 30.371 28.738 -0.133 0.000 1.217 100 Q HN 0.472 nan 8.270 nan 0.000 0.490 101 L N 1.589 122.543 121.223 -0.448 0.000 2.079 101 L HA -0.239 4.078 4.340 -0.038 0.000 0.210 101 L C 0.945 177.774 176.870 -0.068 0.000 1.081 101 L CA 1.462 56.089 54.840 -0.355 0.000 0.752 101 L CB -1.084 41.016 42.059 0.068 0.000 0.896 101 L HN 0.735 nan 8.230 nan 0.000 0.433 102 N N -1.494 117.194 118.700 -0.020 0.000 1.156 102 N HA -0.344 4.373 4.740 -0.038 0.000 0.125 102 N C 1.195 176.774 175.510 0.115 0.000 0.726 102 N CA 1.840 54.925 53.050 0.059 0.000 0.887 102 N CB -0.912 37.616 38.487 0.068 0.000 1.163 102 N HN 0.209 nan 8.380 nan 0.000 0.564 103 V N -2.431 117.543 119.914 0.100 0.000 2.660 103 V HA -0.188 3.909 4.120 -0.038 0.000 0.257 103 V C 1.614 177.699 176.094 -0.015 0.000 1.088 103 V CA 2.259 64.567 62.300 0.014 0.000 1.106 103 V CB -0.940 30.822 31.823 -0.101 0.000 0.686 103 V HN 0.483 nan 8.190 nan 0.000 0.481 104 F N 1.011 121.029 119.950 0.113 0.000 2.661 104 F HA 0.416 4.919 4.527 -0.040 0.000 0.298 104 F C 2.460 178.411 175.800 0.252 0.000 1.137 104 F CA 0.750 58.867 58.000 0.195 0.000 1.454 104 F CB -0.384 38.798 39.000 0.304 0.000 1.103 104 F HN 0.218 nan 8.300 nan 0.000 0.577 105 A N -0.452 122.566 122.820 0.330 0.000 1.929 105 A HA -0.168 4.129 4.320 -0.038 0.000 0.216 105 A C 1.845 179.560 177.584 0.218 0.000 1.176 105 A CA 1.533 53.729 52.037 0.265 0.000 0.628 105 A CB -0.438 18.674 19.000 0.187 0.000 0.816 105 A HN 0.396 nan 8.150 nan 0.000 0.444 106 E N -1.318 118.996 120.200 0.190 0.000 2.569 106 E HA 0.166 4.493 4.350 -0.038 0.000 0.205 106 E C -0.630 176.086 176.600 0.194 0.000 1.006 106 E CA -0.740 55.751 56.400 0.152 0.000 0.985 106 E CB -0.046 29.719 29.700 0.108 0.000 1.060 106 E HN 0.295 nan 8.360 nan 0.000 0.460 107 F N 1.934 121.900 119.950 0.028 0.000 2.495 107 F HA 0.134 4.638 4.527 -0.037 0.000 0.365 107 F C 0.087 175.888 175.800 0.001 0.000 1.090 107 F CA -0.761 57.220 58.000 -0.032 0.000 1.235 107 F CB 0.979 39.921 39.000 -0.097 0.000 1.119 107 F HN -0.063 nan 8.300 nan 0.000 0.562 108 D N 8.441 128.584 120.400 -0.429 0.000 2.505 108 D HA 0.220 4.837 4.640 -0.038 0.000 0.242 108 D C -2.443 173.266 176.300 -0.985 0.000 1.136 108 D CA -2.469 51.226 54.000 -0.508 0.000 0.954 108 D CB 0.434 41.131 40.800 -0.172 0.000 1.002 108 D HN 0.251 nan 8.370 nan 0.000 0.512 109 P HA -0.078 nan 4.420 nan 0.000 0.240 109 P C -0.157 176.961 177.300 -0.303 0.000 1.594 109 P CA 0.065 62.595 63.100 -0.951 0.000 1.184 109 P CB -0.756 30.627 31.700 -0.528 0.000 1.915 110 H N 2.453 121.366 119.070 -0.262 0.000 2.742 110 H HA 0.197 4.730 4.556 -0.039 0.000 0.302 110 H C -0.797 174.491 175.328 -0.066 0.000 1.069 110 H CA -0.478 55.490 56.048 -0.133 0.000 1.446 110 H CB 0.971 30.668 29.762 -0.109 0.000 1.462 110 H HN -0.017 nan 8.280 nan 0.000 0.499 111 V N 9.352 128.918 119.914 -0.579 0.000 2.385 111 V HA 0.157 4.254 4.120 -0.038 0.000 0.269 111 V C -1.810 173.793 176.094 -0.818 0.000 1.043 111 V CA -1.478 60.565 62.300 -0.429 0.000 0.906 111 V CB 1.058 32.773 31.823 -0.181 0.000 0.995 111 V HN 0.778 nan 8.190 nan 0.000 0.467 112 P HA 0.010 nan 4.420 nan 0.000 0.269 112 P C 0.475 177.325 177.300 -0.750 0.000 1.209 112 P CA -0.037 62.527 63.100 -0.893 0.000 0.776 112 P CB 0.919 31.809 31.700 -1.349 0.000 0.876 113 Q N 4.297 123.797 119.800 -0.501 0.000 2.156 113 Q HA -0.252 4.065 4.340 -0.038 0.000 0.211 113 Q C 1.450 177.347 176.000 -0.172 0.000 0.995 113 Q CA 2.351 58.007 55.803 -0.244 0.000 0.877 113 Q CB -1.517 27.161 28.738 -0.100 0.000 0.920 113 Q HN 0.642 nan 8.270 nan 0.000 0.416 114 Y N -2.845 117.423 120.300 -0.054 0.000 2.619 114 Y HA 0.115 4.642 4.550 -0.039 0.000 0.308 114 Y C 0.556 176.570 175.900 0.191 0.000 1.192 114 Y CA 0.002 58.112 58.100 0.017 0.000 1.319 114 Y CB -0.408 38.041 38.460 -0.019 0.000 1.030 114 Y HN 0.077 nan 8.280 nan 0.000 0.517 115 Y N 0.187 120.453 120.300 -0.057 0.000 2.426 115 Y HA 0.302 4.828 4.550 -0.039 0.000 0.249 115 Y C 1.728 177.603 175.900 -0.042 0.000 1.103 115 Y CA -0.873 57.220 58.100 -0.011 0.000 1.256 115 Y CB -0.060 38.359 38.460 -0.068 0.000 1.208 115 Y HN 0.142 nan 8.280 nan 0.000 0.519 116 R N 0.785 121.332 120.500 0.077 0.000 2.241 116 R HA -0.101 4.216 4.340 -0.038 0.000 0.224 116 R C 0.815 177.130 176.300 0.025 0.000 1.101 116 R CA 1.453 57.565 56.100 0.020 0.000 0.995 116 R CB -0.156 30.131 30.300 -0.022 0.000 0.870 116 R HN 0.297 nan 8.270 nan 0.000 0.463 117 D N -0.526 119.904 120.400 0.049 0.000 2.342 117 D HA -0.000 4.617 4.640 -0.038 0.000 0.221 117 D C -0.334 175.981 176.300 0.026 0.000 1.101 117 D CA -0.107 53.912 54.000 0.032 0.000 0.837 117 D CB 0.118 40.943 40.800 0.042 0.000 0.938 117 D HN -0.239 nan 8.370 nan 0.000 0.508 118 S N 1.020 116.736 115.700 0.027 0.000 2.546 118 S HA 0.025 4.472 4.470 -0.038 0.000 0.290 118 S C 1.268 175.863 174.600 -0.008 0.000 1.290 118 S CA -0.344 57.863 58.200 0.013 0.000 1.069 118 S CB 1.501 64.695 63.200 -0.010 0.000 0.846 118 S HN 0.126 nan 8.310 nan 0.000 0.495 119 K N 1.775 122.182 120.400 0.011 0.000 2.098 119 K HA 0.160 4.457 4.320 -0.038 0.000 0.203 119 K C -0.035 176.432 176.600 -0.222 0.000 1.051 119 K CA 0.940 57.182 56.287 -0.075 0.000 0.957 119 K CB 0.005 32.505 32.500 -0.000 0.000 0.738 119 K HN 0.524 nan 8.250 nan 0.000 0.447 120 F N 0.845 120.764 119.950 -0.051 0.000 2.426 120 F HA 0.262 4.766 4.527 -0.039 0.000 0.348 120 F C -0.159 175.614 175.800 -0.044 0.000 1.124 120 F CA -0.925 57.044 58.000 -0.051 0.000 1.008 120 F CB 1.640 40.595 39.000 -0.074 0.000 1.139 120 F HN -0.417 nan 8.300 nan 0.000 0.452 121 V N 3.286 123.248 119.914 0.081 0.000 2.448 121 V HA 0.280 4.377 4.120 -0.038 0.000 0.295 121 V C -0.779 175.362 176.094 0.079 0.000 1.025 121 V CA -0.851 61.480 62.300 0.052 0.000 0.859 121 V CB 1.754 33.581 31.823 0.007 0.000 0.988 121 V HN 0.870 nan 8.190 nan 0.000 0.431 122 C N 7.168 126.511 119.300 0.071 0.000 2.264 122 C HA 0.532 4.969 4.460 -0.038 0.000 0.322 122 C C 0.311 175.335 174.990 0.058 0.000 1.210 122 C CA -0.665 58.402 59.018 0.081 0.000 1.539 122 C CB -0.804 26.982 27.740 0.077 0.000 2.167 122 C HN 0.847 nan 8.230 nan 0.000 0.463 123 L N 6.873 128.132 121.223 0.060 0.000 2.387 123 L HA 0.309 4.626 4.340 -0.038 0.000 0.267 123 L C 1.403 178.298 176.870 0.041 0.000 1.197 123 L CA 0.013 54.876 54.840 0.038 0.000 1.070 123 L CB -0.354 41.720 42.059 0.025 0.000 1.349 123 L HN 0.876 nan 8.230 nan 0.000 0.422 124 G N 1.162 109.978 108.800 0.027 0.000 2.636 124 G HA2 -0.081 3.856 3.960 -0.038 0.000 0.246 124 G HA3 -0.081 3.856 3.960 -0.038 0.000 0.246 124 G C 0.236 175.127 174.900 -0.015 0.000 1.216 124 G CA -0.508 44.600 45.100 0.014 0.000 0.854 124 G HN 0.636 nan 8.290 nan 0.000 0.572 125 N N -0.622 118.073 118.700 -0.008 0.000 2.315 125 N HA 0.141 4.858 4.740 -0.038 0.000 0.270 125 N C -0.509 174.966 175.510 -0.059 0.000 1.329 125 N CA 0.500 53.560 53.050 0.015 0.000 0.860 125 N CB 0.008 38.510 38.487 0.024 0.000 1.095 125 N HN 0.483 nan 8.380 nan 0.000 0.487 126 I N 1.446 121.943 120.570 -0.122 0.000 2.857 126 I HA 0.134 4.281 4.170 -0.038 0.000 0.304 126 I C -1.352 174.231 176.117 -0.889 0.000 1.643 126 I CA -0.828 60.308 61.300 -0.273 0.000 0.942 126 I CB 1.375 39.237 38.000 -0.230 0.000 1.368 126 I HN 0.553 nan 8.210 nan 0.000 0.583 127 D N 6.266 125.950 120.400 -1.192 0.000 2.662 127 D HA 0.020 4.637 4.640 -0.038 0.000 0.233 127 D C -1.625 174.229 176.300 -0.744 0.000 1.129 127 D CA -0.469 52.585 54.000 -1.577 0.000 0.851 127 D CB 1.365 41.737 40.800 -0.713 0.000 1.152 127 D HN 0.372 nan 8.370 nan 0.000 0.507 128 P HA -0.164 nan 4.420 nan 0.000 0.219 128 P C 0.849 178.048 177.300 -0.168 0.000 1.146 128 P CA 1.127 64.067 63.100 -0.267 0.000 0.808 128 P CB 0.314 31.927 31.700 -0.144 0.000 0.779 129 E N -0.431 119.677 120.200 -0.153 0.000 2.152 129 E HA -0.054 4.274 4.350 -0.038 0.000 0.192 129 E C 2.197 178.751 176.600 -0.076 0.000 0.983 129 E CA 0.637 56.987 56.400 -0.083 0.000 0.818 129 E CB -0.334 29.340 29.700 -0.044 0.000 0.758 129 E HN 0.302 nan 8.360 nan 0.000 0.467 130 L N 0.585 121.755 121.223 -0.088 0.000 2.095 130 L HA -0.152 4.165 4.340 -0.038 0.000 0.204 130 L C 2.482 179.325 176.870 -0.044 0.000 1.080 130 L CA 0.893 55.709 54.840 -0.040 0.000 0.759 130 L CB -0.322 41.769 42.059 0.053 0.000 0.914 130 L HN 0.107 nan 8.230 nan 0.000 0.439 131 Q N -0.247 119.507 119.800 -0.077 0.000 2.112 131 Q HA -0.268 4.049 4.340 -0.038 0.000 0.206 131 Q C 2.209 178.178 176.000 -0.051 0.000 0.987 131 Q CA 1.490 57.257 55.803 -0.060 0.000 0.858 131 Q CB -0.249 28.436 28.738 -0.088 0.000 0.905 131 Q HN 0.299 nan 8.270 nan 0.000 0.420 132 L N 1.180 122.366 121.223 -0.063 0.000 2.056 132 L HA -0.141 4.176 4.340 -0.038 0.000 0.207 132 L C 1.862 178.703 176.870 -0.048 0.000 1.078 132 L CA 1.799 56.607 54.840 -0.054 0.000 0.749 132 L CB -0.279 41.747 42.059 -0.055 0.000 0.901 132 L HN 0.003 nan 8.230 nan 0.000 0.433 133 K N -1.267 119.101 120.400 -0.053 0.000 2.103 133 K HA -0.134 4.163 4.320 -0.038 0.000 0.207 133 K C 1.917 178.483 176.600 -0.056 0.000 1.048 133 K CA 1.482 57.734 56.287 -0.058 0.000 0.930 133 K CB -0.236 32.218 32.500 -0.077 0.000 0.716 133 K HN 0.251 nan 8.250 nan 0.000 0.444 134 V N 1.418 121.305 119.914 -0.046 0.000 2.283 134 V HA -0.221 3.876 4.120 -0.038 0.000 0.243 134 V C 2.158 178.233 176.094 -0.031 0.000 1.039 134 V CA 1.280 63.559 62.300 -0.034 0.000 1.016 134 V CB -0.404 31.418 31.823 -0.002 0.000 0.650 134 V HN 0.234 nan 8.190 nan 0.000 0.449 135 L N 0.753 121.959 121.223 -0.029 0.000 2.051 135 L HA -0.248 4.069 4.340 -0.038 0.000 0.214 135 L C 2.065 178.915 176.870 -0.034 0.000 1.076 135 L CA 2.135 56.958 54.840 -0.030 0.000 0.758 135 L CB -1.015 41.025 42.059 -0.032 0.000 0.890 135 L HN 0.360 nan 8.230 nan 0.000 0.433 136 D N -0.888 119.491 120.400 -0.036 0.000 2.309 136 D HA -0.188 4.429 4.640 -0.038 0.000 0.212 136 D C 1.961 178.240 176.300 -0.035 0.000 0.968 136 D CA 0.993 54.972 54.000 -0.035 0.000 0.882 136 D CB -0.001 40.778 40.800 -0.035 0.000 0.918 136 D HN 0.615 nan 8.370 nan 0.000 0.503 137 Q N -0.403 119.373 119.800 -0.040 0.000 2.392 137 Q HA 0.112 4.429 4.340 -0.038 0.000 0.203 137 Q C -0.030 175.945 176.000 -0.041 0.000 0.917 137 Q CA -0.078 55.698 55.803 -0.046 0.000 0.939 137 Q CB 0.832 29.529 28.738 -0.069 0.000 1.063 137 Q HN 0.180 nan 8.270 nan 0.000 0.516 138 I N 1.538 122.089 120.570 -0.033 0.000 2.342 138 I HA -0.030 4.117 4.170 -0.038 0.000 0.291 138 I C 0.770 176.870 176.117 -0.029 0.000 1.010 138 I CA 0.110 61.393 61.300 -0.028 0.000 1.308 138 I CB 1.100 39.083 38.000 -0.028 0.000 1.400 138 I HN -0.043 nan 8.210 nan 0.000 0.488 139 D N 3.231 123.616 120.400 -0.025 0.000 2.103 139 D HA -0.112 4.505 4.640 -0.038 0.000 0.199 139 D C 0.363 176.644 176.300 -0.030 0.000 0.978 139 D CA 1.580 55.565 54.000 -0.025 0.000 0.829 139 D CB 0.215 41.005 40.800 -0.017 0.000 0.981 139 D HN 0.545 nan 8.370 nan 0.000 0.464 140 D N 0.215 120.593 120.400 -0.036 0.000 2.714 140 D HA 0.155 4.772 4.640 -0.038 0.000 0.264 140 D C -2.638 173.619 176.300 -0.072 0.000 1.231 140 D CA -1.470 52.501 54.000 -0.048 0.000 0.802 140 D CB 1.120 41.897 40.800 -0.039 0.000 1.319 140 D HN -0.107 nan 8.370 nan 0.000 0.528 141 P HA 0.160 nan 4.420 nan 0.000 0.276 141 P C 0.306 177.493 177.300 -0.187 0.000 1.230 141 P CA -0.356 62.664 63.100 -0.133 0.000 0.776 141 P CB 2.225 33.861 31.700 -0.107 0.000 0.888 142 K N 1.773 121.984 120.400 -0.316 0.000 2.262 142 K HA 0.112 4.409 4.320 -0.038 0.000 0.200 142 K C 0.044 176.392 176.600 -0.420 0.000 1.049 142 K CA 0.372 56.437 56.287 -0.370 0.000 0.979 142 K CB 0.102 32.314 32.500 -0.480 0.000 0.773 142 K HN 0.347 nan 8.250 nan 0.000 0.474 143 L N 0.570 121.484 121.223 -0.514 0.000 2.588 143 L HA 0.326 4.643 4.340 -0.038 0.000 0.263 143 L C -1.930 174.853 176.870 -0.146 0.000 0.935 143 L CA -0.597 54.055 54.840 -0.314 0.000 0.891 143 L CB 2.283 44.131 42.059 -0.352 0.000 1.318 143 L HN -0.261 nan 8.230 nan 0.000 0.409 144 V N 5.486 125.381 119.914 -0.033 0.000 2.357 144 V HA 0.641 4.738 4.120 -0.038 0.000 0.284 144 V C -0.335 175.816 176.094 0.095 0.000 1.018 144 V CA -0.608 61.705 62.300 0.021 0.000 0.841 144 V CB 1.686 33.508 31.823 -0.001 0.000 0.991 144 V HN 0.512 nan 8.190 nan 0.000 0.437 145 V N 4.037 124.034 119.914 0.138 0.000 2.667 145 V HA 0.669 4.766 4.120 -0.038 0.000 0.308 145 V C -0.172 176.018 176.094 0.160 0.000 1.048 145 V CA -0.470 61.947 62.300 0.196 0.000 0.928 145 V CB 1.894 33.881 31.823 0.274 0.000 1.004 145 V HN 1.031 nan 8.190 nan 0.000 0.444 146 C N 3.933 123.353 119.300 0.200 0.000 2.985 146 C HA 0.887 5.324 4.460 -0.038 0.000 0.314 146 C C -1.942 173.231 174.990 0.305 0.000 1.215 146 C CA -0.324 58.818 59.018 0.207 0.000 1.414 146 C CB 1.336 29.168 27.740 0.154 0.000 1.842 146 C HN 1.108 nan 8.230 nan 0.000 0.477 147 D N 2.228 122.767 120.400 0.232 0.000 2.570 147 D HA 0.722 5.339 4.640 -0.038 0.000 0.244 147 D C -0.705 175.728 176.300 0.222 0.000 1.178 147 D CA -0.171 53.950 54.000 0.202 0.000 0.881 147 D CB 1.803 42.642 40.800 0.065 0.000 1.453 147 D HN 0.656 nan 8.370 nan 0.000 0.447 151 F N 1.460 121.290 119.950 -0.200 0.000 2.087 151 F HA -0.022 4.479 4.527 -0.043 0.000 0.299 151 F C 1.574 177.125 175.800 -0.415 0.000 1.100 151 F CA 2.316 60.066 58.000 -0.416 0.000 1.226 151 F CB -0.173 38.379 39.000 -0.747 0.000 0.983 151 F HN 0.190 nan 8.300 nan 0.000 0.479 152 W N -0.404 121.034 121.300 0.230 0.000 2.576 152 W HA 0.097 4.739 4.660 -0.030 0.000 0.275 152 W C 2.260 178.811 176.519 0.055 0.000 1.241 152 W CA 0.261 57.682 57.345 0.126 0.000 1.328 152 W CB -0.434 29.128 29.460 0.170 0.000 1.092 152 W HN -0.095 nan 8.180 nan 0.000 0.586 153 I N 0.757 121.471 120.570 0.240 0.000 2.286 153 I HA -0.255 3.892 4.170 -0.038 0.000 0.248 153 I C 1.957 178.120 176.117 0.076 0.000 1.115 153 I CA 1.551 62.944 61.300 0.155 0.000 1.392 153 I CB -0.296 37.784 38.000 0.133 0.000 1.065 153 I HN 0.089 nan 8.210 nan 0.000 0.418 154 E N 0.099 120.308 120.200 0.015 0.000 2.216 154 E HA -0.000 4.327 4.350 -0.038 0.000 0.192 154 E C 2.269 178.824 176.600 -0.074 0.000 0.973 154 E CA 0.749 57.126 56.400 -0.039 0.000 0.851 154 E CB -0.071 29.583 29.700 -0.077 0.000 0.804 154 E HN 0.509 nan 8.360 nan 0.000 0.477 155 G N 1.535 110.258 108.800 -0.128 0.000 2.426 155 G HA2 -0.112 3.825 3.960 -0.038 0.000 0.214 155 G HA3 -0.112 3.825 3.960 -0.038 0.000 0.214 155 G C 0.844 175.761 174.900 0.028 0.000 1.156 155 G CA 0.182 45.198 45.100 -0.140 0.000 0.802 155 G HN -0.000 nan 8.290 nan 0.000 0.534 156 K N 0.507 120.989 120.400 0.135 0.000 3.029 156 K HA 0.224 4.521 4.320 -0.038 0.000 0.169 156 K C -2.307 174.360 176.600 0.113 0.000 1.090 156 K CA -1.393 54.980 56.287 0.144 0.000 0.883 156 K CB 2.547 35.180 32.500 0.222 0.000 1.080 156 K HN -0.027 nan 8.250 nan 0.000 0.613 157 P HA -0.227 nan 4.420 nan 0.000 0.213 157 P C 1.073 178.392 177.300 0.032 0.000 1.170 157 P CA 1.356 64.488 63.100 0.053 0.000 0.902 157 P CB 0.338 32.058 31.700 0.034 0.000 0.789 158 E N -0.094 120.120 120.200 0.023 0.000 2.085 158 E HA -0.205 4.122 4.350 -0.038 0.000 0.194 158 E C 1.920 178.520 176.600 0.001 0.000 0.994 158 E CA 1.398 57.803 56.400 0.008 0.000 0.801 158 E CB -0.765 28.940 29.700 0.008 0.000 0.743 158 E HN 0.379 nan 8.360 nan 0.000 0.453 159 E N 0.793 121.000 120.200 0.012 0.000 2.072 159 E HA -0.140 4.187 4.350 -0.038 0.000 0.191 159 E C 2.016 178.603 176.600 -0.022 0.000 0.985 159 E CA 0.431 56.828 56.400 -0.004 0.000 0.801 159 E CB -0.309 29.395 29.700 0.007 0.000 0.750 159 E HN 0.081 nan 8.360 nan 0.000 0.452 160 L N 1.377 122.599 121.223 -0.001 0.000 2.017 160 L HA -0.173 4.144 4.340 -0.038 0.000 0.208 160 L C 1.592 178.416 176.870 -0.076 0.000 1.073 160 L CA 1.910 56.735 54.840 -0.024 0.000 0.745 160 L CB -0.220 41.864 42.059 0.040 0.000 0.894 160 L HN -0.057 nan 8.230 nan 0.000 0.432 161 K N -0.555 119.812 120.400 -0.055 0.000 2.209 161 K HA -0.180 4.117 4.320 -0.038 0.000 0.204 161 K C 2.033 178.585 176.600 -0.080 0.000 1.048 161 K CA 1.359 57.600 56.287 -0.076 0.000 0.940 161 K CB -0.107 32.367 32.500 -0.044 0.000 0.729 161 K HN 0.402 nan 8.250 nan 0.000 0.451 162 K N 0.588 120.951 120.400 -0.062 0.000 2.057 162 K HA -0.112 4.185 4.320 -0.038 0.000 0.206 162 K C 2.227 178.782 176.600 -0.076 0.000 1.050 162 K CA 1.592 57.844 56.287 -0.058 0.000 0.935 162 K CB -0.183 32.291 32.500 -0.044 0.000 0.715 162 K HN 0.111 nan 8.250 nan 0.000 0.439 163 V N -0.631 119.227 119.914 -0.092 0.000 2.453 163 V HA -0.128 3.969 4.120 -0.038 0.000 0.247 163 V C 1.968 177.975 176.094 -0.145 0.000 1.048 163 V CA 1.245 63.482 62.300 -0.105 0.000 1.049 163 V CB -0.759 31.001 31.823 -0.105 0.000 0.672 163 V HN 0.177 nan 8.190 nan 0.000 0.457 164 L N 0.852 121.950 121.223 -0.209 0.000 2.131 164 L HA -0.048 4.269 4.340 -0.038 0.000 0.210 164 L C 2.952 179.718 176.870 -0.174 0.000 1.092 164 L CA 1.532 56.194 54.840 -0.296 0.000 0.759 164 L CB -0.861 40.961 42.059 -0.394 0.000 0.903 164 L HN 0.465 nan 8.230 nan 0.000 0.435 165 A N -0.063 122.686 122.820 -0.118 0.000 2.121 165 A HA -0.095 4.202 4.320 -0.038 0.000 0.218 165 A C 1.963 179.511 177.584 -0.060 0.000 1.154 165 A CA 0.967 52.958 52.037 -0.076 0.000 0.679 165 A CB -0.249 18.715 19.000 -0.059 0.000 0.795 165 A HN 0.388 nan 8.150 nan 0.000 0.458 166 R N -0.444 120.016 120.500 -0.067 0.000 2.613 166 R HA 0.241 4.558 4.340 -0.038 0.000 0.361 166 R C -0.570 175.705 176.300 -0.042 0.000 1.072 166 R CA 0.179 56.250 56.100 -0.049 0.000 1.089 166 R CB 0.743 31.015 30.300 -0.046 0.000 1.343 166 R HN 0.385 nan 8.270 nan 0.000 0.571 167 V N -3.124 116.763 119.914 -0.045 0.000 2.815 167 V HA 0.409 4.506 4.120 -0.038 0.000 0.314 167 V C 0.233 176.338 176.094 0.019 0.000 1.064 167 V CA -0.820 61.471 62.300 -0.014 0.000 0.952 167 V CB 2.389 34.201 31.823 -0.019 0.000 1.020 167 V HN -0.064 nan 8.190 nan 0.000 0.439 168 D N 1.574 122.004 120.400 0.049 0.000 2.201 168 D HA 0.125 4.743 4.640 -0.038 0.000 0.209 168 D C 0.388 176.767 176.300 0.131 0.000 0.961 168 D CA 1.291 55.335 54.000 0.074 0.000 0.861 168 D CB 0.885 41.724 40.800 0.064 0.000 0.997 168 D HN 0.456 nan 8.370 nan 0.000 0.486 169 V N 1.632 121.649 119.914 0.172 0.000 2.531 169 V HA 0.292 4.389 4.120 -0.038 0.000 0.301 169 V C -1.025 175.226 176.094 0.261 0.000 1.034 169 V CA -0.939 61.493 62.300 0.220 0.000 0.865 169 V CB 2.303 34.305 31.823 0.298 0.000 0.995 169 V HN -0.084 nan 8.190 nan 0.000 0.424 170 F N 6.070 126.045 119.950 0.043 0.000 2.444 170 F HA 0.716 5.220 4.527 -0.039 0.000 0.342 170 F C -0.472 175.329 175.800 0.003 0.000 1.121 170 F CA -1.669 56.346 58.000 0.025 0.000 0.997 170 F CB 1.230 40.242 39.000 0.020 0.000 1.130 170 F HN 0.338 nan 8.300 nan 0.000 0.454 171 I N 7.442 127.903 120.570 -0.182 0.000 2.378 171 I HA 0.550 4.697 4.170 -0.038 0.000 0.291 171 I C -0.807 175.002 176.117 -0.512 0.000 0.992 171 I CA -0.988 60.134 61.300 -0.296 0.000 1.154 171 I CB 1.610 39.555 38.000 -0.092 0.000 1.315 171 I HN 0.469 nan 8.210 nan 0.000 0.448 172 V N 2.363 121.980 119.914 -0.494 0.000 3.159 172 V HA 0.642 4.739 4.120 -0.038 0.000 0.308 172 V C -0.882 175.052 176.094 -0.267 0.000 1.190 172 V CA -0.934 61.115 62.300 -0.419 0.000 1.037 172 V CB 1.929 33.444 31.823 -0.514 0.000 1.060 172 V HN 0.827 nan 8.190 nan 0.000 0.437 173 N N 0.572 119.160 118.700 -0.187 0.000 2.458 173 N HA 0.301 5.018 4.740 -0.038 0.000 0.271 173 N C 0.667 176.117 175.510 -0.099 0.000 1.210 173 N CA -0.051 52.914 53.050 -0.142 0.000 0.978 173 N CB 0.332 38.760 38.487 -0.097 0.000 1.206 173 N HN 0.835 nan 8.380 nan 0.000 0.536 174 D N -0.555 119.807 120.400 -0.063 0.000 2.218 174 D HA -0.152 4.465 4.640 -0.038 0.000 0.204 174 D C 0.814 177.100 176.300 -0.024 0.000 0.976 174 D CA 1.124 55.103 54.000 -0.035 0.000 0.853 174 D CB -0.439 40.355 40.800 -0.009 0.000 0.939 174 D HN 0.444 nan 8.370 nan 0.000 0.481 175 S N 0.900 116.592 115.700 -0.014 0.000 2.355 175 S HA -0.120 4.327 4.470 -0.038 0.000 0.222 175 S C 1.871 176.468 174.600 -0.005 0.000 1.031 175 S CA 1.009 59.208 58.200 -0.001 0.000 0.993 175 S CB -0.144 63.064 63.200 0.014 0.000 0.859 175 S HN 0.404 nan 8.310 nan 0.000 0.453 176 E N 1.573 121.763 120.200 -0.015 0.000 2.077 176 E HA -0.113 4.214 4.350 -0.038 0.000 0.193 176 E C 2.368 178.962 176.600 -0.010 0.000 0.989 176 E CA 1.013 57.410 56.400 -0.006 0.000 0.800 176 E CB -0.298 29.387 29.700 -0.025 0.000 0.746 176 E HN 0.490 nan 8.360 nan 0.000 0.452 177 A N 1.764 124.556 122.820 -0.046 0.000 1.865 177 A HA -0.229 4.068 4.320 -0.038 0.000 0.217 177 A C 2.107 179.678 177.584 -0.021 0.000 1.191 177 A CA 1.556 53.565 52.037 -0.048 0.000 0.623 177 A CB -0.479 18.473 19.000 -0.080 0.000 0.826 177 A HN 0.087 nan 8.150 nan 0.000 0.444 178 R N -1.226 119.263 120.500 -0.018 0.000 2.096 178 R HA -0.094 4.223 4.340 -0.038 0.000 0.235 178 R C 2.096 178.396 176.300 0.001 0.000 1.127 178 R CA 1.308 57.401 56.100 -0.011 0.000 0.968 178 R CB -0.557 29.738 30.300 -0.008 0.000 0.861 178 R HN 0.501 nan 8.270 nan 0.000 0.440 179 L N 1.092 122.320 121.223 0.009 0.000 2.046 179 L HA -0.123 4.194 4.340 -0.038 0.000 0.208 179 L C 1.911 178.797 176.870 0.027 0.000 1.077 179 L CA 1.626 56.477 54.840 0.018 0.000 0.747 179 L CB -0.290 41.785 42.059 0.026 0.000 0.896 179 L HN 0.122 nan 8.230 nan 0.000 0.432 180 L N -0.958 120.288 121.223 0.039 0.000 2.156 180 L HA -0.126 4.192 4.340 -0.038 0.000 0.208 180 L C 2.515 179.405 176.870 0.033 0.000 1.095 180 L CA 1.289 56.162 54.840 0.056 0.000 0.770 180 L CB -0.464 41.657 42.059 0.103 0.000 0.914 180 L HN 0.528 nan 8.230 nan 0.000 0.439 181 S N -1.414 114.295 115.700 0.014 0.000 2.456 181 S HA 0.122 4.569 4.470 -0.038 0.000 0.224 181 S C 1.625 176.224 174.600 -0.002 0.000 1.035 181 S CA 0.503 58.703 58.200 0.000 0.000 0.940 181 S CB 0.528 63.716 63.200 -0.019 0.000 0.799 181 S HN 0.444 nan 8.310 nan 0.000 0.508 182 G N 0.814 109.614 108.800 -0.000 0.000 2.143 182 G HA2 -0.209 3.729 3.960 -0.038 0.000 0.249 182 G HA3 -0.209 3.729 3.960 -0.038 0.000 0.249 182 G C -0.337 174.560 174.900 -0.005 0.000 0.981 182 G CA 0.277 45.376 45.100 -0.001 0.000 0.665 182 G HN 0.794 nan 8.290 nan 0.000 0.528 183 D N -1.037 119.358 120.400 -0.009 0.000 2.896 183 D HA 0.584 5.201 4.640 -0.038 0.000 0.241 183 D C -0.806 175.486 176.300 -0.013 0.000 1.188 183 D CA -1.492 52.501 54.000 -0.011 0.000 0.879 183 D CB 1.975 42.767 40.800 -0.014 0.000 1.553 183 D HN -0.087 nan 8.370 nan 0.000 0.515 184 P HA -0.103 nan 4.420 nan 0.000 0.223 184 P C 0.026 177.321 177.300 -0.008 0.000 1.151 184 P CA 0.269 63.364 63.100 -0.008 0.000 0.787 184 P CB 0.145 31.841 31.700 -0.006 0.000 0.788 185 N N 1.023 119.718 118.700 -0.009 0.000 2.431 185 N HA 0.037 4.754 4.740 -0.038 0.000 0.265 185 N C 1.305 176.807 175.510 -0.014 0.000 1.184 185 N CA -0.004 53.043 53.050 -0.005 0.000 0.943 185 N CB 0.606 39.092 38.487 -0.002 0.000 1.080 185 N HN -0.008 nan 8.380 nan 0.000 0.477 186 L N 3.488 124.713 121.223 0.003 0.000 2.201 186 L HA -0.136 4.181 4.340 -0.038 0.000 0.212 186 L C 2.096 178.933 176.870 -0.055 0.000 1.105 186 L CA 0.643 55.480 54.840 -0.007 0.000 0.775 186 L CB -0.112 41.991 42.059 0.073 0.000 0.913 186 L HN 0.400 nan 8.230 nan 0.000 0.440 187 V N 0.240 120.168 119.914 0.024 0.000 2.270 187 V HA -0.293 3.804 4.120 -0.038 0.000 0.245 187 V C 2.573 178.622 176.094 -0.075 0.000 1.043 187 V CA 1.935 64.255 62.300 0.034 0.000 1.014 187 V CB -0.447 31.436 31.823 0.099 0.000 0.645 187 V HN 0.446 nan 8.190 nan 0.000 0.447 188 K N -0.380 119.992 120.400 -0.046 0.000 2.097 188 K HA -0.181 4.116 4.320 -0.038 0.000 0.206 188 K C 2.167 178.713 176.600 -0.091 0.000 1.049 188 K CA 1.892 58.148 56.287 -0.052 0.000 0.933 188 K CB -0.292 32.192 32.500 -0.027 0.000 0.717 188 K HN 0.463 nan 8.250 nan 0.000 0.442 189 T N 0.853 115.342 114.554 -0.109 0.000 2.720 189 T HA -0.164 4.164 4.350 -0.038 0.000 0.268 189 T C 1.824 176.403 174.700 -0.201 0.000 1.037 189 T CA 1.440 63.466 62.100 -0.123 0.000 1.144 189 T CB -0.330 68.472 68.868 -0.110 0.000 0.864 189 T HN 0.450 nan 8.240 nan 0.000 0.444 190 A N 1.569 124.154 122.820 -0.391 0.000 1.908 190 A HA -0.158 4.140 4.320 -0.038 0.000 0.218 190 A C 2.263 179.678 177.584 -0.283 0.000 1.181 190 A CA 2.098 53.783 52.037 -0.587 0.000 0.627 190 A CB -0.623 17.489 19.000 -1.481 0.000 0.818 190 A HN 0.480 nan 8.150 nan 0.000 0.445 191 R N -0.190 120.195 120.500 -0.191 0.000 2.070 191 R HA -0.093 4.224 4.340 -0.038 0.000 0.233 191 R C 1.985 178.252 176.300 -0.055 0.000 1.137 191 R CA 1.878 57.928 56.100 -0.082 0.000 0.945 191 R CB -0.476 29.797 30.300 -0.045 0.000 0.845 191 R HN 0.523 nan 8.270 nan 0.000 0.430 192 I N 0.642 121.178 120.570 -0.057 0.000 2.151 192 I HA -0.332 3.815 4.170 -0.038 0.000 0.243 192 I C 2.322 178.429 176.117 -0.016 0.000 1.080 192 I CA 1.516 62.798 61.300 -0.031 0.000 1.339 192 I CB -0.265 37.718 38.000 -0.028 0.000 1.039 192 I HN 0.285 nan 8.210 nan 0.000 0.409 193 I N 0.120 120.678 120.570 -0.019 0.000 2.252 193 I HA -0.236 3.911 4.170 -0.038 0.000 0.245 193 I C 2.664 178.805 176.117 0.040 0.000 1.102 193 I CA 1.166 62.487 61.300 0.036 0.000 1.385 193 I CB -0.407 37.641 38.000 0.079 0.000 1.064 193 I HN 0.155 nan 8.210 nan 0.000 0.414 194 R N 0.806 121.314 120.500 0.014 0.000 2.152 194 R HA -0.066 4.251 4.340 -0.038 0.000 0.232 194 R C 0.763 177.072 176.300 0.015 0.000 1.117 194 R CA 0.655 56.773 56.100 0.030 0.000 0.981 194 R CB -0.251 30.065 30.300 0.027 0.000 0.870 194 R HN 0.535 nan 8.270 nan 0.000 0.451 198 P HA 0.189 nan 4.420 nan 0.000 0.256 198 P C 0.562 177.908 177.300 0.076 0.000 1.173 198 P CA 0.554 63.682 63.100 0.048 0.000 0.768 198 P CB 0.933 32.695 31.700 0.103 0.000 0.758 199 K N 0.997 121.442 120.400 0.076 0.000 2.097 199 K HA -0.007 4.290 4.320 -0.038 0.000 0.205 199 K C 0.345 177.017 176.600 0.119 0.000 1.050 199 K CA 1.103 57.440 56.287 0.084 0.000 0.938 199 K CB 0.119 32.663 32.500 0.072 0.000 0.718 199 K HN 0.451 nan 8.250 nan 0.000 0.442 200 T N 1.314 115.954 114.554 0.143 0.000 2.779 200 T HA 0.413 4.740 4.350 -0.038 0.000 0.280 200 T C -1.155 173.659 174.700 0.189 0.000 0.987 200 T CA -0.597 61.609 62.100 0.176 0.000 0.966 200 T CB 1.538 70.523 68.868 0.195 0.000 0.933 200 T HN -0.081 nan 8.240 nan 0.000 0.442 201 L N 4.436 125.785 121.223 0.211 0.000 2.386 201 L HA 0.730 5.047 4.340 -0.038 0.000 0.271 201 L C -1.553 175.441 176.870 0.207 0.000 0.993 201 L CA -0.655 54.299 54.840 0.190 0.000 0.819 201 L CB 1.359 43.509 42.059 0.152 0.000 1.294 201 L HN 0.655 nan 8.230 nan 0.000 0.414 202 I N 5.996 126.601 120.570 0.058 0.000 2.418 202 I HA 0.428 4.575 4.170 -0.038 0.000 0.287 202 I C -0.752 175.326 176.117 -0.065 0.000 1.008 202 I CA -0.392 60.917 61.300 0.015 0.000 1.104 202 I CB 1.765 39.709 38.000 -0.093 0.000 1.264 202 I HN 0.474 nan 8.210 nan 0.000 0.438 203 I N 6.599 127.179 120.570 0.017 0.000 2.354 203 I HA 0.295 4.442 4.170 -0.038 0.000 0.286 203 I C -0.055 175.970 176.117 -0.154 0.000 1.007 203 I CA -0.623 60.644 61.300 -0.055 0.000 1.167 203 I CB 1.354 39.406 38.000 0.087 0.000 1.320 203 I HN 0.486 nan 8.210 nan 0.000 0.458 204 K N 7.241 127.474 120.400 -0.279 0.000 2.253 204 K HA 0.312 4.610 4.320 -0.038 0.000 0.277 204 K C -0.331 176.150 176.600 -0.199 0.000 1.053 204 K CA -0.627 55.444 56.287 -0.361 0.000 0.892 204 K CB 0.705 32.827 32.500 -0.630 0.000 1.102 204 K HN 0.445 nan 8.250 nan 0.000 0.469 205 K N 3.761 124.090 120.400 -0.118 0.000 2.502 205 K HA 0.129 4.426 4.320 -0.038 0.000 0.244 205 K C 0.642 177.241 176.600 -0.003 0.000 1.249 205 K CA 0.018 56.293 56.287 -0.020 0.000 1.193 205 K CB 0.290 32.813 32.500 0.039 0.000 1.674 205 K HN 0.989 nan 8.250 nan 0.000 0.302 206 G N 1.961 110.718 108.800 -0.072 0.000 2.596 206 G HA2 -0.324 3.613 3.960 -0.038 0.000 0.295 206 G HA3 -0.324 3.613 3.960 -0.038 0.000 0.295 206 G C 0.265 175.045 174.900 -0.200 0.000 1.240 206 G CA -0.245 44.784 45.100 -0.119 0.000 0.985 206 G HN 0.525 nan 8.290 nan 0.000 0.555 207 E N 1.373 121.361 120.200 -0.353 0.000 2.394 207 E HA 0.134 4.461 4.350 -0.038 0.000 0.191 207 E C 0.955 177.392 176.600 -0.270 0.000 1.044 207 E CA 0.061 56.299 56.400 -0.271 0.000 0.939 207 E CB -0.089 29.465 29.700 -0.242 0.000 1.089 207 E HN 0.617 nan 8.360 nan 0.000 0.456 208 H N -0.044 119.023 119.070 -0.005 0.000 2.507 208 H HA 0.387 4.920 4.556 -0.039 0.000 0.294 208 H C 1.016 176.338 175.328 -0.011 0.000 1.064 208 H CA 0.572 56.617 56.048 -0.005 0.000 1.138 208 H CB 0.583 30.334 29.762 -0.018 0.000 1.515 208 H HN 0.174 nan 8.280 nan 0.000 0.547 209 G N 0.074 108.910 108.800 0.061 0.000 2.497 209 G HA2 0.243 4.180 3.960 -0.038 0.000 0.686 209 G HA3 0.243 4.180 3.960 -0.038 0.000 0.686 209 G C -1.383 173.475 174.900 -0.070 0.000 1.288 209 G CA -0.544 44.566 45.100 0.017 0.000 0.899 209 G HN 0.520 nan 8.290 nan 0.000 0.608 210 A N -0.290 122.467 122.820 -0.106 0.000 2.475 210 A HA 0.898 5.195 4.320 -0.038 0.000 0.301 210 A C -0.599 176.895 177.584 -0.151 0.000 1.059 210 A CA -0.619 51.322 52.037 -0.160 0.000 0.710 210 A CB 1.531 20.404 19.000 -0.212 0.000 1.288 210 A HN 1.414 nan 8.150 nan 0.000 0.408 211 L N 1.879 123.023 121.223 -0.131 0.000 2.313 211 L HA 0.539 4.856 4.340 -0.038 0.000 0.283 211 L C -0.932 175.817 176.870 -0.202 0.000 1.013 211 L CA -0.783 53.915 54.840 -0.236 0.000 0.816 211 L CB 1.709 43.633 42.059 -0.226 0.000 1.236 211 L HN 0.659 nan 8.230 nan 0.000 0.419 212 L N 3.903 124.993 121.223 -0.221 0.000 2.280 212 L HA 0.541 4.858 4.340 -0.038 0.000 0.287 212 L C -1.258 175.498 176.870 -0.190 0.000 1.023 212 L CA 0.266 55.089 54.840 -0.028 0.000 0.819 212 L CB 0.637 42.821 42.059 0.208 0.000 1.212 212 L HN 0.222 nan 8.230 nan 0.000 0.420 213 F N 4.007 124.010 119.950 0.088 0.000 2.402 213 F HA 0.680 5.184 4.527 -0.039 0.000 0.355 213 F C 0.683 176.534 175.800 0.085 0.000 1.123 213 F CA -0.264 57.783 58.000 0.079 0.000 1.021 213 F CB 1.780 40.812 39.000 0.054 0.000 1.160 213 F HN 0.624 nan 8.300 nan 0.000 0.451 214 T N -2.338 112.351 114.554 0.225 0.000 2.716 214 T HA 0.292 4.619 4.350 -0.038 0.000 0.286 214 T C 0.402 175.183 174.700 0.136 0.000 1.052 214 T CA -0.811 61.389 62.100 0.166 0.000 1.024 214 T CB 1.544 70.490 68.868 0.130 0.000 1.349 214 T HN 0.307 nan 8.240 nan 0.000 0.525 215 D N 0.443 120.905 120.400 0.103 0.000 2.312 215 D HA -0.023 4.594 4.640 -0.038 0.000 0.211 215 D C 1.189 177.533 176.300 0.073 0.000 0.964 215 D CA 0.632 54.681 54.000 0.082 0.000 0.877 215 D CB -0.076 40.762 40.800 0.064 0.000 0.924 215 D HN 0.424 nan 8.370 nan 0.000 0.515 216 N N 0.207 118.951 118.700 0.073 0.000 2.412 216 N HA 0.119 4.836 4.740 -0.038 0.000 0.184 216 N C 1.240 176.788 175.510 0.064 0.000 1.101 216 N CA 0.542 53.627 53.050 0.059 0.000 0.881 216 N CB 1.614 40.130 38.487 0.049 0.000 0.969 216 N HN 0.194 nan 8.380 nan 0.000 0.459 217 G N 0.471 109.320 108.800 0.082 0.000 2.298 217 G HA2 -0.010 3.927 3.960 -0.038 0.000 0.309 217 G HA3 -0.010 3.927 3.960 -0.038 0.000 0.309 217 G C -1.517 173.421 174.900 0.064 0.000 1.279 217 G CA -0.884 44.263 45.100 0.079 0.000 1.042 217 G HN 0.029 nan 8.290 nan 0.000 0.480 218 I N 0.278 120.858 120.570 0.017 0.000 2.441 218 I HA 0.625 4.772 4.170 -0.038 0.000 0.295 218 I C -0.890 175.216 176.117 -0.019 0.000 0.994 218 I CA -0.686 60.540 61.300 -0.123 0.000 1.144 218 I CB 1.913 39.785 38.000 -0.215 0.000 1.314 218 I HN 0.480 nan 8.210 nan 0.000 0.445 219 F N 6.078 125.898 119.950 -0.216 0.000 2.477 219 F HA 0.733 5.237 4.527 -0.038 0.000 0.335 219 F C -0.405 175.307 175.800 -0.147 0.000 1.130 219 F CA -0.879 57.047 58.000 -0.124 0.000 0.948 219 F CB 1.336 40.301 39.000 -0.059 0.000 1.154 219 F HN 0.433 nan 8.300 nan 0.000 0.439 220 A N 5.424 127.791 122.820 -0.756 0.000 2.253 220 A HA 0.760 5.057 4.320 -0.038 0.000 0.316 220 A C -0.444 176.614 177.584 -0.877 0.000 1.327 220 A CA -0.256 51.393 52.037 -0.647 0.000 0.917 220 A CB -0.180 18.612 19.000 -0.346 0.000 1.162 220 A HN 1.151 nan 8.150 nan 0.000 0.535 221 A N 5.674 128.091 122.820 -0.672 0.000 2.354 221 A HA 0.653 4.950 4.320 -0.038 0.000 0.281 221 A C -2.007 175.501 177.584 -0.126 0.000 1.174 221 A CA -1.439 50.372 52.037 -0.378 0.000 0.828 221 A CB -0.163 18.779 19.000 -0.098 0.000 1.099 221 A HN 0.664 nan 8.150 nan 0.000 0.516 222 P HA 0.297 nan 4.420 nan 0.000 0.272 222 P C -0.124 177.288 177.300 0.187 0.000 1.230 222 P CA 0.031 63.157 63.100 0.043 0.000 0.788 222 P CB 0.942 32.659 31.700 0.029 0.000 0.949 223 A N 2.002 124.901 122.820 0.130 0.000 2.286 223 A HA 0.392 4.689 4.320 -0.038 0.000 0.286 223 A C -0.573 177.079 177.584 0.113 0.000 1.097 223 A CA -0.500 51.651 52.037 0.189 0.000 0.821 223 A CB -0.126 18.949 19.000 0.125 0.000 1.076 223 A HN 0.500 nan 8.150 nan 0.000 0.490 224 F N 3.188 123.073 119.950 -0.108 0.000 2.405 224 F HA 0.402 4.906 4.527 -0.039 0.000 0.358 224 F C -1.572 174.116 175.800 -0.187 0.000 1.151 224 F CA -2.141 55.647 58.000 -0.354 0.000 1.161 224 F CB 0.540 39.239 39.000 -0.502 0.000 1.245 224 F HN 0.429 nan 8.300 nan 0.000 0.545 225 P HA -0.273 nan 4.420 nan 0.000 0.218 225 P C 0.559 177.663 177.300 -0.326 0.000 1.132 225 P CA 1.917 64.809 63.100 -0.345 0.000 0.968 225 P CB 0.046 31.515 31.700 -0.384 0.000 0.783 226 L N -1.319 119.607 121.223 -0.495 0.000 3.064 226 L HA 0.234 4.551 4.340 -0.038 0.000 0.233 226 L C 0.714 177.450 176.870 -0.223 0.000 1.333 226 L CA -0.557 54.094 54.840 -0.316 0.000 1.140 226 L CB -0.531 41.355 42.059 -0.288 0.000 1.519 226 L HN 0.038 nan 8.230 nan 0.000 0.493 227 E N 0.906 121.032 120.200 -0.123 0.000 2.384 227 E HA 0.012 4.339 4.350 -0.038 0.000 0.266 227 E C 0.011 176.554 176.600 -0.094 0.000 1.012 227 E CA -0.084 56.342 56.400 0.044 0.000 0.901 227 E CB 0.906 30.668 29.700 0.103 0.000 0.967 227 E HN 0.147 nan 8.360 nan 0.000 0.435 228 S N 5.539 121.171 115.700 -0.114 0.000 2.409 228 S HA 0.270 4.717 4.470 -0.038 0.000 0.308 228 S C -0.265 174.047 174.600 -0.480 0.000 1.080 228 S CA -0.651 57.359 58.200 -0.317 0.000 1.081 228 S CB -0.186 62.895 63.200 -0.199 0.000 1.009 228 S HN 0.411 nan 8.310 nan 0.000 0.502 229 I N 5.962 126.216 120.570 -0.526 0.000 2.304 229 I HA 0.263 4.410 4.170 -0.038 0.000 0.291 229 I C -0.214 175.534 176.117 -0.615 0.000 1.018 229 I CA -0.367 60.667 61.300 -0.444 0.000 1.260 229 I CB 0.867 38.700 38.000 -0.278 0.000 1.390 229 I HN 0.678 nan 8.210 nan 0.000 0.475 230 Y N 2.332 122.499 120.300 -0.221 0.000 2.526 230 Y HA 0.200 4.726 4.550 -0.040 0.000 0.265 230 Y C 0.353 175.968 175.900 -0.475 0.000 1.092 230 Y CA -0.415 57.501 58.100 -0.307 0.000 1.277 230 Y CB 0.598 38.883 38.460 -0.291 0.000 1.228 230 Y HN 0.491 nan 8.280 nan 0.000 0.507 231 D N -0.765 119.453 120.400 -0.304 0.000 2.452 231 D HA 0.259 4.876 4.640 -0.038 0.000 0.226 231 D C -2.698 173.397 176.300 -0.341 0.000 1.366 231 D CA -1.847 51.895 54.000 -0.430 0.000 0.986 231 D CB 1.744 42.285 40.800 -0.432 0.000 1.420 231 D HN -0.208 nan 8.370 nan 0.000 0.583 232 P HA -0.004 nan 4.420 nan 0.000 0.225 232 P C -0.018 177.188 177.300 -0.156 0.000 1.148 232 P CA 0.597 63.505 63.100 -0.321 0.000 0.779 232 P CB 0.109 31.610 31.700 -0.331 0.000 0.780 233 T N 0.225 114.734 114.554 -0.075 0.000 2.866 233 T HA 0.246 4.573 4.350 -0.038 0.000 0.293 233 T C 1.554 176.026 174.700 -0.379 0.000 1.005 233 T CA 1.283 63.404 62.100 0.035 0.000 1.162 233 T CB -0.393 68.657 68.868 0.304 0.000 0.968 233 T HN 0.402 nan 8.240 nan 0.000 0.530 234 G N 2.300 110.703 108.800 -0.662 0.000 2.199 234 G HA2 -0.266 3.671 3.960 -0.038 0.000 0.254 234 G HA3 -0.266 3.671 3.960 -0.038 0.000 0.254 234 G C 1.234 175.823 174.900 -0.519 0.000 0.982 234 G CA 0.354 44.670 45.100 -1.305 0.000 0.632 234 G HN 1.061 nan 8.290 nan 0.000 0.529 235 A N 0.438 123.102 122.820 -0.259 0.000 1.892 235 A HA 0.212 4.509 4.320 -0.038 0.000 0.218 235 A C 2.850 180.426 177.584 -0.014 0.000 1.188 235 A CA 2.611 54.598 52.037 -0.084 0.000 0.631 235 A CB -1.150 17.802 19.000 -0.081 0.000 0.822 235 A HN 1.684 nan 8.150 nan 0.000 0.447 236 G N -0.972 107.791 108.800 -0.062 0.000 2.422 236 G HA2 -0.176 3.761 3.960 -0.038 0.000 0.218 236 G HA3 -0.176 3.761 3.960 -0.038 0.000 0.218 236 G C 1.177 176.119 174.900 0.070 0.000 1.140 236 G CA 1.127 46.212 45.100 -0.024 0.000 0.775 236 G HN 0.507 nan 8.290 nan 0.000 0.545 237 D N 0.328 120.736 120.400 0.014 0.000 2.213 237 D HA -0.075 4.542 4.640 -0.038 0.000 0.205 237 D C 2.913 179.299 176.300 0.144 0.000 0.961 237 D CA 1.590 55.633 54.000 0.072 0.000 0.853 237 D CB -0.193 40.633 40.800 0.044 0.000 0.967 237 D HN 0.454 nan 8.370 nan 0.000 0.496 238 T N -1.032 113.624 114.554 0.169 0.000 2.951 238 T HA -0.139 4.188 4.350 -0.038 0.000 0.268 238 T C 1.940 176.748 174.700 0.180 0.000 1.073 238 T CA 0.310 62.546 62.100 0.227 0.000 1.134 238 T CB -0.609 68.477 68.868 0.364 0.000 0.884 238 T HN 0.055 nan 8.240 nan 0.000 0.479 239 F N 2.778 122.757 119.950 0.048 0.000 2.102 239 F HA 0.163 4.666 4.527 -0.039 0.000 0.298 239 F C 2.624 178.453 175.800 0.049 0.000 1.105 239 F CA 1.021 59.035 58.000 0.022 0.000 1.239 239 F CB -0.802 38.176 39.000 -0.036 0.000 0.991 239 F HN 0.240 nan 8.300 nan 0.000 0.474 240 A N 0.361 123.289 122.820 0.180 0.000 1.933 240 A HA -0.063 4.234 4.320 -0.038 0.000 0.218 240 A C 2.456 180.062 177.584 0.037 0.000 1.175 240 A CA 1.695 53.803 52.037 0.119 0.000 0.628 240 A CB -1.837 17.256 19.000 0.155 0.000 0.814 240 A HN 0.540 nan 8.150 nan 0.000 0.444 241 G N -0.704 108.106 108.800 0.016 0.000 2.402 241 G HA2 0.054 3.991 3.960 -0.038 0.000 0.216 241 G HA3 0.054 3.991 3.960 -0.038 0.000 0.216 241 G C 1.497 176.292 174.900 -0.174 0.000 1.162 241 G CA 1.203 46.285 45.100 -0.030 0.000 0.777 241 G HN 0.691 nan 8.290 nan 0.000 0.539 242 G N 0.206 108.878 108.800 -0.213 0.000 2.403 242 G HA2 -0.100 3.837 3.960 -0.038 0.000 0.216 242 G HA3 -0.100 3.837 3.960 -0.038 0.000 0.216 242 G C 1.561 176.053 174.900 -0.681 0.000 1.154 242 G CA 0.813 45.600 45.100 -0.522 0.000 0.784 242 G HN 0.349 nan 8.290 nan 0.000 0.538 243 F N 1.210 120.810 119.950 -0.584 0.000 2.051 243 F HA 0.025 4.529 4.527 -0.038 0.000 0.296 243 F C 2.261 177.857 175.800 -0.340 0.000 1.122 243 F CA 1.609 59.328 58.000 -0.469 0.000 1.201 243 F CB -0.282 38.422 39.000 -0.494 0.000 0.978 243 F HN 0.107 nan 8.300 nan 0.000 0.472 244 I N -0.002 120.406 120.570 -0.270 0.000 2.546 244 I HA -0.085 4.062 4.170 -0.038 0.000 0.255 244 I C 2.351 178.159 176.117 -0.515 0.000 1.163 244 I CA 1.383 62.478 61.300 -0.342 0.000 1.457 244 I CB -0.878 37.110 38.000 -0.021 0.000 1.092 244 I HN 0.326 nan 8.210 nan 0.000 0.434 245 G N -0.318 108.162 108.800 -0.535 0.000 2.421 245 G HA2 -0.375 3.562 3.960 -0.038 0.000 0.216 245 G HA3 -0.375 3.562 3.960 -0.038 0.000 0.216 245 G C 1.470 175.958 174.900 -0.687 0.000 1.171 245 G CA 1.268 46.030 45.100 -0.564 0.000 0.775 245 G HN 0.506 nan 8.290 nan 0.000 0.543 246 H N 0.706 119.132 119.070 -1.072 0.000 2.319 246 H HA 0.056 4.589 4.556 -0.038 0.000 0.299 246 H C 2.528 177.540 175.328 -0.526 0.000 1.092 246 H CA 1.562 57.169 56.048 -0.735 0.000 1.302 246 H CB -0.355 29.016 29.762 -0.652 0.000 1.373 246 H HN 0.259 nan 8.280 nan 0.000 0.497 247 L N -0.357 120.429 121.223 -0.728 0.000 2.083 247 L HA -0.139 4.178 4.340 -0.038 0.000 0.209 247 L C 2.798 179.116 176.870 -0.920 0.000 1.083 247 L CA 1.003 55.430 54.840 -0.688 0.000 0.752 247 L CB -0.730 41.027 42.059 -0.504 0.000 0.899 247 L HN 0.445 nan 8.230 nan 0.000 0.433 248 A N 0.013 122.092 122.820 -1.234 0.000 1.969 248 A HA -0.207 4.090 4.320 -0.038 0.000 0.218 248 A C 2.453 179.662 177.584 -0.626 0.000 1.169 248 A CA 1.439 52.647 52.037 -1.382 0.000 0.635 248 A CB -0.476 17.902 19.000 -1.035 0.000 0.810 248 A HN 0.337 nan 8.150 nan 0.000 0.445 249 R N -0.021 120.180 120.500 -0.499 0.000 2.075 249 R HA -0.148 4.169 4.340 -0.038 0.000 0.232 249 R C 2.103 178.229 176.300 -0.291 0.000 1.126 249 R CA 1.990 57.903 56.100 -0.312 0.000 0.963 249 R CB -0.536 29.634 30.300 -0.217 0.000 0.858 249 R HN 0.728 nan 8.270 nan 0.000 0.435 250 C N -1.467 117.592 119.300 -0.402 0.000 2.696 250 C HA 0.463 4.900 4.460 -0.038 0.000 0.264 250 C C 1.693 176.577 174.990 -0.176 0.000 1.288 250 C CA -0.190 58.663 59.018 -0.276 0.000 1.717 250 C CB -0.470 27.068 27.740 -0.336 0.000 1.893 250 C HN 0.693 nan 8.230 nan 0.000 0.577 251 G N 1.629 110.319 108.800 -0.183 0.000 2.205 251 G HA2 -0.320 3.617 3.960 -0.038 0.000 0.269 251 G HA3 -0.320 3.617 3.960 -0.038 0.000 0.269 251 G C -0.002 174.928 174.900 0.051 0.000 0.977 251 G CA 0.831 45.928 45.100 -0.005 0.000 0.652 251 G HN 0.764 nan 8.290 nan 0.000 0.539 252 N N 0.402 119.086 118.700 -0.027 0.000 2.421 252 N HA 0.438 5.155 4.740 -0.038 0.000 0.285 252 N C 1.081 176.596 175.510 0.008 0.000 1.027 252 N CA 0.520 53.569 53.050 -0.003 0.000 0.918 252 N CB 1.229 39.702 38.487 -0.023 0.000 1.152 252 N HN 0.279 nan 8.380 nan 0.000 0.485 253 T N -0.942 113.633 114.554 0.037 0.000 3.214 253 T HA 0.128 4.455 4.350 -0.038 0.000 0.264 253 T C 0.901 175.622 174.700 0.035 0.000 1.012 253 T CA -0.592 61.533 62.100 0.043 0.000 0.901 253 T CB -0.526 68.379 68.868 0.060 0.000 1.070 253 T HN 0.417 nan 8.240 nan 0.000 0.561 254 S N 0.631 116.345 115.700 0.024 0.000 2.598 254 S HA 0.153 4.600 4.470 -0.038 0.000 0.256 254 S C 1.316 175.934 174.600 0.031 0.000 1.350 254 S CA -0.071 58.144 58.200 0.025 0.000 0.984 254 S CB 0.932 64.142 63.200 0.017 0.000 0.930 254 S HN 0.334 nan 8.310 nan 0.000 0.577 255 E N 1.109 121.324 120.200 0.025 0.000 2.031 255 E HA -0.068 4.259 4.350 -0.038 0.000 0.193 255 E C 2.197 178.786 176.600 -0.017 0.000 0.994 255 E CA 1.815 58.225 56.400 0.017 0.000 0.800 255 E CB -1.043 28.663 29.700 0.010 0.000 0.752 255 E HN 0.787 nan 8.360 nan 0.000 0.447 256 A N 0.983 123.790 122.820 -0.022 0.000 1.940 256 A HA -0.146 4.151 4.320 -0.038 0.000 0.219 256 A C 1.252 178.827 177.584 -0.015 0.000 1.176 256 A CA 1.250 53.261 52.037 -0.043 0.000 0.631 256 A CB -0.509 18.482 19.000 -0.015 0.000 0.814 256 A HN 0.221 nan 8.150 nan 0.000 0.446 260 K N 1.392 121.756 120.400 -0.062 0.000 2.097 260 K HA 0.060 4.357 4.320 -0.038 0.000 0.205 260 K C 1.935 178.501 176.600 -0.056 0.000 1.050 260 K CA 1.505 57.777 56.287 -0.025 0.000 0.938 260 K CB -0.027 32.453 32.500 -0.034 0.000 0.718 260 K HN 0.196 nan 8.250 nan 0.000 0.442 261 A N 1.037 123.866 122.820 0.015 0.000 1.933 261 A HA -0.122 4.175 4.320 -0.038 0.000 0.218 261 A C 2.331 180.012 177.584 0.161 0.000 1.175 261 A CA 1.339 53.391 52.037 0.025 0.000 0.628 261 A CB -0.574 18.307 19.000 -0.198 0.000 0.814 261 A HN 0.070 nan 8.150 nan 0.000 0.444 262 V N 0.129 120.218 119.914 0.292 0.000 2.427 262 V HA -0.232 3.865 4.120 -0.038 0.000 0.248 262 V C 2.528 178.709 176.094 0.145 0.000 1.051 262 V CA 1.802 64.277 62.300 0.292 0.000 1.048 262 V CB -0.692 31.398 31.823 0.445 0.000 0.666 262 V HN 0.573 nan 8.190 nan 0.000 0.456 263 L N -1.655 119.642 121.223 0.123 0.000 2.046 263 L HA -0.187 4.130 4.340 -0.038 0.000 0.208 263 L C 2.536 179.363 176.870 -0.072 0.000 1.077 263 L CA 1.749 56.589 54.840 0.000 0.000 0.747 263 L CB -0.689 41.407 42.059 0.061 0.000 0.896 263 L HN 0.291 nan 8.230 nan 0.000 0.432 264 Y N 0.458 120.775 120.300 0.027 0.000 2.200 264 Y HA -0.135 4.392 4.550 -0.039 0.000 0.290 264 Y C 2.586 178.415 175.900 -0.120 0.000 1.137 264 Y CA 1.263 59.358 58.100 -0.009 0.000 1.163 264 Y CB -1.075 37.283 38.460 -0.171 0.000 0.988 264 Y HN 0.095 nan 8.280 nan 0.000 0.518 265 G N -1.285 107.410 108.800 -0.176 0.000 2.418 265 G HA2 -0.238 3.699 3.960 -0.038 0.000 0.217 265 G HA3 -0.238 3.699 3.960 -0.038 0.000 0.217 265 G C 1.912 176.748 174.900 -0.106 0.000 1.158 265 G CA 1.259 46.067 45.100 -0.487 0.000 0.771 265 G HN 0.378 nan 8.290 nan 0.000 0.545 266 S N 0.966 116.610 115.700 -0.093 0.000 2.368 266 S HA 0.206 4.653 4.470 -0.038 0.000 0.225 266 S C 1.847 176.139 174.600 -0.512 0.000 1.030 266 S CA 0.559 58.578 58.200 -0.301 0.000 0.999 266 S CB -0.299 62.393 63.200 -0.847 0.000 0.844 266 S HN 0.720 nan 8.310 nan 0.000 0.459 270 S N -0.246 115.450 115.700 -0.006 0.000 2.419 270 S HA -0.038 4.409 4.470 -0.038 0.000 0.233 270 S C 1.556 176.041 174.600 -0.191 0.000 1.016 270 S CA 1.756 59.895 58.200 -0.103 0.000 0.974 270 S CB -0.635 62.484 63.200 -0.135 0.000 0.786 270 S HN 0.367 nan 8.310 nan 0.000 0.492 271 F N 1.143 121.104 119.950 0.019 0.000 2.219 271 F HA 0.170 4.674 4.527 -0.039 0.000 0.294 271 F C 2.971 178.686 175.800 -0.143 0.000 1.086 271 F CA -0.273 57.694 58.000 -0.054 0.000 1.330 271 F CB -1.265 37.697 39.000 -0.064 0.000 1.047 271 F HN 0.396 nan 8.300 nan 0.000 0.495 272 C N 0.736 120.067 119.300 0.051 0.000 2.398 272 C HA -0.144 4.293 4.460 -0.038 0.000 0.276 272 C C 2.838 177.815 174.990 -0.021 0.000 1.222 272 C CA 1.722 60.711 59.018 -0.048 0.000 1.746 272 C CB -1.184 26.626 27.740 0.117 0.000 2.039 272 C HN 0.356 nan 8.230 nan 0.000 0.470 273 V N -0.784 119.117 119.914 -0.022 0.000 3.241 273 V HA -0.019 4.078 4.120 -0.038 0.000 0.269 273 V C 1.956 178.038 176.094 -0.019 0.000 1.151 273 V CA 2.021 64.284 62.300 -0.062 0.000 1.158 273 V CB -1.169 30.590 31.823 -0.105 0.000 0.764 273 V HN 0.642 nan 8.190 nan 0.000 0.508 274 E N 0.244 120.477 120.200 0.054 0.000 2.347 274 E HA 0.017 4.344 4.350 -0.038 0.000 0.196 274 E C 0.607 177.339 176.600 0.220 0.000 1.008 274 E CA 0.592 57.110 56.400 0.197 0.000 0.852 274 E CB 0.103 29.911 29.700 0.181 0.000 0.783 274 E HN 0.799 nan 8.360 nan 0.000 0.505 275 Q N -1.140 118.707 119.800 0.079 0.000 2.590 275 Q HA 0.304 4.621 4.340 -0.038 0.000 0.295 275 Q C -1.135 174.898 176.000 0.055 0.000 0.973 275 Q CA -0.884 54.942 55.803 0.038 0.000 0.768 275 Q CB 1.231 30.028 28.738 0.099 0.000 1.479 275 Q HN -0.056 nan 8.270 nan 0.000 0.419 276 F N 1.344 121.378 119.950 0.141 0.000 2.518 276 F HA 0.376 4.882 4.527 -0.035 0.000 0.359 276 F C 1.393 177.328 175.800 0.226 0.000 1.118 276 F CA 1.961 60.066 58.000 0.174 0.000 1.287 276 F CB 0.315 39.419 39.000 0.174 0.000 1.132 276 F HN 0.747 nan 8.300 nan 0.000 0.587 277 G N 4.108 113.186 108.800 0.463 0.000 2.645 277 G HA2 -0.208 3.729 3.960 -0.038 0.000 0.246 277 G HA3 -0.208 3.729 3.960 -0.038 0.000 0.246 277 G C -2.312 172.682 174.900 0.156 0.000 1.322 277 G CA -0.304 44.971 45.100 0.292 0.000 0.898 277 G HN 0.564 nan 8.290 nan 0.000 0.573 278 P HA 0.209 nan 4.420 nan 0.000 0.258 278 P C 0.550 177.715 177.300 -0.224 0.000 1.416 278 P CA 0.273 63.267 63.100 -0.177 0.000 0.927 278 P CB -0.078 31.337 31.700 -0.475 0.000 1.444 279 Y N 0.355 120.720 120.300 0.108 0.000 2.616 279 Y HA -0.011 4.515 4.550 -0.041 0.000 0.296 279 Y C 2.557 178.469 175.900 0.020 0.000 1.154 279 Y CA 0.465 58.613 58.100 0.081 0.000 1.325 279 Y CB -0.847 37.669 38.460 0.093 0.000 1.007 279 Y HN -0.072 nan 8.280 nan 0.000 0.542 280 R N -0.354 120.140 120.500 -0.008 0.000 2.189 280 R HA -0.123 4.194 4.340 -0.038 0.000 0.223 280 R C 1.015 177.256 176.300 -0.099 0.000 1.092 280 R CA 1.254 57.302 56.100 -0.086 0.000 0.989 280 R CB -0.932 29.253 30.300 -0.191 0.000 0.876 280 R HN 0.260 nan 8.270 nan 0.000 0.457 281 Y N 0.272 120.642 120.300 0.117 0.000 2.583 281 Y HA 0.060 4.587 4.550 -0.039 0.000 0.293 281 Y C 1.449 177.445 175.900 0.159 0.000 1.157 281 Y CA 0.256 58.435 58.100 0.131 0.000 1.315 281 Y CB -0.452 38.103 38.460 0.157 0.000 1.021 281 Y HN 0.123 nan 8.280 nan 0.000 0.536 282 N N 0.548 119.405 118.700 0.261 0.000 2.084 282 N HA -0.145 4.572 4.740 -0.038 0.000 0.190 282 N C 1.085 176.685 175.510 0.150 0.000 1.030 282 N CA 1.931 55.106 53.050 0.208 0.000 0.849 282 N CB -0.280 38.322 38.487 0.191 0.000 1.012 282 N HN 0.521 nan 8.380 nan 0.000 0.423 283 D N -1.080 119.391 120.400 0.119 0.000 2.469 283 D HA 0.063 4.680 4.640 -0.038 0.000 0.213 283 D C 0.223 176.562 176.300 0.065 0.000 1.135 283 D CA -0.481 53.567 54.000 0.080 0.000 0.834 283 D CB -0.640 40.190 40.800 0.050 0.000 1.009 283 D HN 0.035 nan 8.370 nan 0.000 0.507 284 L N 2.779 124.046 121.223 0.074 0.000 2.559 284 L HA 0.211 4.528 4.340 -0.038 0.000 0.274 284 L C -0.423 176.501 176.870 0.090 0.000 1.205 284 L CA 0.167 54.980 54.840 -0.044 0.000 0.907 284 L CB 0.100 42.063 42.059 -0.159 0.000 1.153 284 L HN 0.081 nan 8.230 nan 0.000 0.490 285 D N 2.501 122.899 120.400 -0.003 0.000 2.340 285 D HA 0.288 4.905 4.640 -0.038 0.000 0.243 285 D C 0.958 177.284 176.300 0.043 0.000 0.988 285 D CA -0.684 53.357 54.000 0.068 0.000 0.959 285 D CB 0.644 41.459 40.800 0.025 0.000 1.226 285 D HN 0.432 nan 8.370 nan 0.000 0.509 286 L N -0.225 121.037 121.223 0.066 0.000 2.079 286 L HA -0.151 4.166 4.340 -0.038 0.000 0.210 286 L C 2.277 179.164 176.870 0.028 0.000 1.081 286 L CA 0.952 55.813 54.840 0.035 0.000 0.752 286 L CB -0.505 41.554 42.059 0.000 0.000 0.896 286 L HN 0.463 nan 8.230 nan 0.000 0.433 287 L N -0.510 120.730 121.223 0.028 0.000 2.046 287 L HA -0.227 4.091 4.340 -0.038 0.000 0.208 287 L C 2.576 179.485 176.870 0.066 0.000 1.077 287 L CA 1.375 56.243 54.840 0.046 0.000 0.747 287 L CB -0.414 41.667 42.059 0.037 0.000 0.896 287 L HN 0.314 nan 8.230 nan 0.000 0.432 288 E N -0.696 119.524 120.200 0.032 0.000 2.072 288 E HA -0.178 4.149 4.350 -0.038 0.000 0.191 288 E C 2.264 178.961 176.600 0.162 0.000 0.985 288 E CA 1.159 57.592 56.400 0.056 0.000 0.801 288 E CB -0.030 29.599 29.700 -0.118 0.000 0.750 288 E HN 0.263 nan 8.360 nan 0.000 0.452 289 V N 1.961 121.907 119.914 0.053 0.000 2.307 289 V HA -0.239 3.858 4.120 -0.038 0.000 0.245 289 V C 1.696 177.966 176.094 0.293 0.000 1.045 289 V CA 1.938 64.358 62.300 0.201 0.000 1.024 289 V CB -0.412 31.415 31.823 0.006 0.000 0.651 289 V HN 0.186 nan 8.190 nan 0.000 0.449 290 D N -0.161 120.363 120.400 0.208 0.000 2.149 290 D HA -0.196 4.421 4.640 -0.038 0.000 0.198 290 D C 1.918 178.372 176.300 0.258 0.000 0.990 290 D CA 1.756 55.907 54.000 0.252 0.000 0.839 290 D CB -0.318 40.581 40.800 0.166 0.000 0.948 290 D HN 0.580 nan 8.370 nan 0.000 0.460 291 D N -0.270 120.250 120.400 0.200 0.000 2.117 291 D HA -0.157 4.460 4.640 -0.038 0.000 0.198 291 D C 2.025 178.407 176.300 0.137 0.000 0.982 291 D CA 0.913 55.007 54.000 0.156 0.000 0.828 291 D CB 0.202 41.085 40.800 0.139 0.000 0.967 291 D HN -0.137 nan 8.370 nan 0.000 0.464 292 R N -0.855 119.761 120.500 0.194 0.000 2.092 292 R HA -0.134 4.183 4.340 -0.038 0.000 0.231 292 R C 2.026 178.428 176.300 0.171 0.000 1.119 292 R CA 1.248 57.381 56.100 0.056 0.000 0.970 292 R CB -1.177 29.136 30.300 0.022 0.000 0.864 292 R HN 0.380 nan 8.270 nan 0.000 0.440 293 Y N 1.179 121.557 120.300 0.129 0.000 2.145 293 Y HA -0.207 4.320 4.550 -0.039 0.000 0.286 293 Y C 1.819 177.734 175.900 0.025 0.000 1.145 293 Y CA 2.077 60.195 58.100 0.029 0.000 1.148 293 Y CB -0.247 38.142 38.460 -0.117 0.000 0.981 293 Y HN 0.191 nan 8.280 nan 0.000 0.507 294 Q N -0.491 119.263 119.800 -0.075 0.000 2.096 294 Q HA -0.194 4.123 4.340 -0.038 0.000 0.204 294 Q C 2.424 178.339 176.000 -0.143 0.000 0.982 294 Q CA 1.898 57.605 55.803 -0.160 0.000 0.850 294 Q CB -0.353 28.387 28.738 0.004 0.000 0.901 294 Q HN 0.415 nan 8.270 nan 0.000 0.422 295 S N 0.541 116.191 115.700 -0.084 0.000 2.359 295 S HA -0.125 4.322 4.470 -0.038 0.000 0.224 295 S C 1.612 176.135 174.600 -0.128 0.000 1.035 295 S CA 1.191 59.340 58.200 -0.085 0.000 1.018 295 S CB -0.295 62.845 63.200 -0.100 0.000 0.876 295 S HN 0.265 nan 8.310 nan 0.000 0.448 296 F N 1.080 120.943 119.950 -0.145 0.000 2.186 296 F HA -0.017 4.486 4.527 -0.039 0.000 0.299 296 F C 2.043 177.740 175.800 -0.172 0.000 1.090 296 F CA 0.493 58.421 58.000 -0.121 0.000 1.307 296 F CB -0.553 38.366 39.000 -0.135 0.000 1.019 296 F HN 0.155 nan 8.300 nan 0.000 0.489 297 L N 0.543 121.663 121.223 -0.172 0.000 1.994 297 L HA -0.201 4.116 4.340 -0.038 0.000 0.208 297 L C 2.113 178.931 176.870 -0.087 0.000 1.071 297 L CA 1.926 56.628 54.840 -0.231 0.000 0.745 297 L CB -0.971 40.794 42.059 -0.490 0.000 0.892 297 L HN 0.129 nan 8.230 nan 0.000 0.431 298 E N -0.577 119.569 120.200 -0.091 0.000 2.130 298 E HA -0.247 4.080 4.350 -0.038 0.000 0.196 298 E C 2.228 178.811 176.600 -0.027 0.000 0.998 298 E CA 1.628 57.999 56.400 -0.048 0.000 0.806 298 E CB -0.285 29.388 29.700 -0.045 0.000 0.738 298 E HN 0.525 nan 8.360 nan 0.000 0.459 299 L N 0.959 122.168 121.223 -0.023 0.000 2.291 299 L HA -0.046 4.271 4.340 -0.038 0.000 0.214 299 L C 1.597 178.471 176.870 0.007 0.000 1.120 299 L CA 0.078 54.909 54.840 -0.016 0.000 0.799 299 L CB -0.310 41.734 42.059 -0.024 0.000 0.925 299 L HN 0.090 nan 8.230 nan 0.000 0.446 300 S N 0.000 115.723 115.700 0.038 0.000 2.498 300 S HA 0.000 4.447 4.470 -0.038 0.000 0.327 300 S CA 0.000 58.236 58.200 0.061 0.000 1.107 300 S CB 0.000 63.305 63.200 0.175 0.000 0.593 300 S HN 0.000 nan 8.310 nan 0.000 0.517