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 2cch_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.630 174.600 0.050 0.000 1.055 0 S CA 0.000 58.224 58.200 0.041 0.000 1.107 0 S CB 0.000 63.240 63.200 0.067 0.000 0.593 1 M N 1.979 121.595 119.600 0.025 0.000 2.404 1 M HA 0.309 4.790 4.480 0.001 0.000 0.271 1 M C 1.542 177.866 176.300 0.041 0.000 1.128 1 M CA 0.308 55.635 55.300 0.045 0.000 0.982 1 M CB -0.598 31.898 32.600 -0.172 0.000 1.445 1 M HN 0.460 nan 8.290 nan 0.000 0.495 2 E N 1.443 121.635 120.200 -0.013 0.000 2.171 2 E HA -0.222 4.128 4.350 0.001 0.000 0.197 2 E C 0.663 177.204 176.600 -0.098 0.000 0.997 2 E CA 1.294 57.666 56.400 -0.047 0.000 0.810 2 E CB 0.151 29.823 29.700 -0.048 0.000 0.738 2 E HN 0.401 nan 8.360 nan 0.000 0.467 3 N N -0.310 118.273 118.700 -0.196 0.000 2.322 3 N HA 0.064 4.804 4.740 0.001 0.000 0.194 3 N C -0.968 174.216 175.510 -0.544 0.000 1.126 3 N CA 0.275 53.110 53.050 -0.358 0.000 0.845 3 N CB 0.171 38.382 38.487 -0.460 0.000 0.976 3 N HN 0.044 nan 8.380 nan 0.000 0.475 4 F N 0.634 120.522 119.950 -0.103 0.000 2.458 4 F HA 0.331 4.858 4.527 -0.000 0.000 0.336 4 F C 0.611 176.342 175.800 -0.114 0.000 1.114 4 F CA -1.106 56.828 58.000 -0.110 0.000 0.987 4 F CB 1.480 40.392 39.000 -0.146 0.000 1.130 4 F HN -0.250 nan 8.300 nan 0.000 0.458 5 Q N 3.845 123.695 119.800 0.084 0.000 2.340 5 Q HA 0.306 4.647 4.340 0.001 0.000 0.259 5 Q C -0.926 175.076 176.000 0.004 0.000 0.964 5 Q CA -0.508 55.303 55.803 0.015 0.000 0.900 5 Q CB 0.854 29.587 28.738 -0.008 0.000 1.228 5 Q HN 0.472 nan 8.270 nan 0.000 0.449 6 K N 2.605 122.965 120.400 -0.067 0.000 2.350 6 K HA 0.124 4.444 4.320 0.001 0.000 0.279 6 K C 0.041 176.623 176.600 -0.030 0.000 1.027 6 K CA -0.192 56.029 56.287 -0.110 0.000 0.969 6 K CB 1.081 33.360 32.500 -0.368 0.000 0.954 6 K HN 0.489 nan 8.250 nan 0.000 0.474 7 V N 1.942 121.870 119.914 0.024 0.000 2.908 7 V HA -0.019 4.101 4.120 0.001 0.000 0.240 7 V C 0.079 176.213 176.094 0.068 0.000 1.117 7 V CA 0.802 63.115 62.300 0.023 0.000 1.133 7 V CB -0.001 31.809 31.823 -0.022 0.000 0.857 7 V HN 0.938 nan 8.190 nan 0.000 0.478 8 E N -0.262 120.017 120.200 0.133 0.000 2.388 8 E HA 0.354 4.705 4.350 0.001 0.000 0.280 8 E C -1.129 175.606 176.600 0.224 0.000 1.019 8 E CA -0.878 55.617 56.400 0.158 0.000 0.806 8 E CB 1.957 31.707 29.700 0.083 0.000 1.246 8 E HN 0.087 nan 8.360 nan 0.000 0.443 9 K N 2.599 123.086 120.400 0.146 0.000 2.339 9 K HA 0.230 4.551 4.320 0.001 0.000 0.286 9 K C 0.670 177.242 176.600 -0.047 0.000 1.050 9 K CA -0.161 56.075 56.287 -0.087 0.000 0.956 9 K CB 0.417 32.830 32.500 -0.146 0.000 0.990 9 K HN 0.693 nan 8.250 nan 0.000 0.475 10 I N 0.250 120.782 120.570 -0.063 0.000 4.227 10 I HA 0.420 4.591 4.170 0.001 0.000 0.334 10 I C 0.460 176.565 176.117 -0.018 0.000 1.341 10 I CA -0.529 60.773 61.300 0.004 0.000 1.123 10 I CB 1.012 39.068 38.000 0.093 0.000 1.097 10 I HN 0.574 nan 8.210 nan 0.000 0.399 11 G N 1.071 109.840 108.800 -0.052 0.000 2.576 11 G HA2 0.577 4.537 3.960 0.001 0.000 0.290 11 G HA3 0.577 4.537 3.960 0.001 0.000 0.290 11 G C -1.996 172.898 174.900 -0.010 0.000 1.442 11 G CA -0.393 44.706 45.100 -0.002 0.000 0.792 11 G HN 0.235 nan 8.290 nan 0.000 0.491 12 E N -0.907 119.326 120.200 0.055 0.000 2.537 12 E HA 0.544 4.894 4.350 0.001 0.000 0.301 12 E C -0.462 176.125 176.600 -0.023 0.000 0.990 12 E CA -0.331 56.020 56.400 -0.083 0.000 0.828 12 E CB 1.535 31.154 29.700 -0.135 0.000 1.243 12 E HN 1.270 nan 8.360 nan 0.000 0.414 13 G N 0.644 109.249 108.800 -0.326 0.000 2.749 13 G HA2 0.288 4.249 3.960 0.001 0.000 0.300 13 G HA3 0.288 4.249 3.960 0.001 0.000 0.300 13 G C 0.397 175.109 174.900 -0.313 0.000 1.352 13 G CA 0.056 45.104 45.100 -0.085 0.000 0.789 13 G HN 0.385 nan 8.290 nan 0.000 0.509 14 T N 0.091 114.608 114.554 -0.062 0.000 2.759 14 T HA -0.194 4.157 4.350 0.001 0.000 0.269 14 T C 2.063 176.699 174.700 -0.107 0.000 1.042 14 T CA 2.460 64.515 62.100 -0.075 0.000 1.140 14 T CB -0.604 68.264 68.868 -0.000 0.000 0.864 14 T HN 0.609 nan 8.240 nan 0.000 0.455 15 Y N 1.966 122.249 120.300 -0.028 0.000 2.241 15 Y HA 0.205 4.755 4.550 0.000 0.000 0.286 15 Y C 1.174 177.055 175.900 -0.031 0.000 1.166 15 Y CA 0.318 58.403 58.100 -0.026 0.000 1.203 15 Y CB -0.781 37.665 38.460 -0.024 0.000 0.977 15 Y HN 0.366 nan 8.280 nan 0.000 0.529 16 G N -0.732 107.449 108.800 -1.032 0.000 2.332 16 G HA2 0.297 4.258 3.960 0.001 0.000 0.265 16 G HA3 0.297 4.258 3.960 0.001 0.000 0.265 16 G C -1.905 172.444 174.900 -0.918 0.000 1.329 16 G CA -0.516 44.160 45.100 -0.706 0.000 0.949 16 G HN 0.337 nan 8.290 nan 0.000 0.476 17 V N -0.410 119.292 119.914 -0.353 0.000 2.823 17 V HA 0.770 4.891 4.120 0.001 0.000 0.312 17 V C -0.219 175.837 176.094 -0.063 0.000 1.072 17 V CA -0.764 61.391 62.300 -0.242 0.000 0.937 17 V CB 1.794 33.481 31.823 -0.227 0.000 1.013 17 V HN 0.945 nan 8.190 nan 0.000 0.430 18 V N 3.442 123.286 119.914 -0.118 0.000 2.540 18 V HA 0.553 4.673 4.120 0.001 0.000 0.302 18 V C -1.325 174.644 176.094 -0.209 0.000 1.035 18 V CA -0.722 61.570 62.300 -0.014 0.000 0.873 18 V CB 1.655 33.528 31.823 0.082 0.000 0.992 18 V HN 0.762 nan 8.190 nan 0.000 0.428 19 Y N 2.116 122.493 120.300 0.129 0.000 2.429 19 Y HA 0.477 5.027 4.550 0.001 0.000 0.342 19 Y C 0.355 176.317 175.900 0.104 0.000 1.004 19 Y CA -0.807 57.352 58.100 0.097 0.000 1.075 19 Y CB 1.796 40.300 38.460 0.073 0.000 1.214 19 Y HN 0.505 nan 8.280 nan 0.000 0.455 20 K N 2.261 122.799 120.400 0.231 0.000 2.379 20 K HA 0.679 4.999 4.320 0.001 0.000 0.284 20 K C -0.961 175.670 176.600 0.051 0.000 1.044 20 K CA -0.031 56.291 56.287 0.059 0.000 0.974 20 K CB 0.271 32.697 32.500 -0.124 0.000 0.962 20 K HN 0.815 nan 8.250 nan 0.000 0.474 21 A N 4.098 126.920 122.820 0.002 0.000 2.566 21 A HA 0.645 4.965 4.320 0.001 0.000 0.292 21 A C -1.441 176.171 177.584 0.046 0.000 1.112 21 A CA -1.100 50.956 52.037 0.032 0.000 0.707 21 A CB 1.284 20.305 19.000 0.036 0.000 1.302 21 A HN 0.926 nan 8.150 nan 0.000 0.409 22 R N 1.162 121.717 120.500 0.092 0.000 2.621 22 R HA 0.514 4.855 4.340 0.001 0.000 0.292 22 R C -0.970 175.397 176.300 0.111 0.000 0.969 22 R CA -0.732 55.415 56.100 0.079 0.000 0.887 22 R CB 1.309 31.611 30.300 0.004 0.000 1.180 22 R HN 0.564 nan 8.270 nan 0.000 0.450 23 N N 2.682 121.419 118.700 0.062 0.000 2.431 23 N HA 0.006 4.747 4.740 0.001 0.000 0.265 23 N C -0.104 175.325 175.510 -0.136 0.000 1.184 23 N CA 0.150 53.111 53.050 -0.150 0.000 0.943 23 N CB 1.079 39.483 38.487 -0.138 0.000 1.080 23 N HN 0.711 nan 8.380 nan 0.000 0.477 24 K N 3.105 123.397 120.400 -0.180 0.000 2.211 24 K HA -0.035 4.285 4.320 0.001 0.000 0.203 24 K C 1.429 177.966 176.600 -0.105 0.000 1.050 24 K CA 0.986 57.202 56.287 -0.118 0.000 0.945 24 K CB 0.311 32.739 32.500 -0.120 0.000 0.732 24 K HN 0.539 nan 8.250 nan 0.000 0.451 25 L N -0.184 120.959 121.223 -0.133 0.000 2.253 25 L HA -0.040 4.300 4.340 0.001 0.000 0.205 25 L C 2.340 179.164 176.870 -0.076 0.000 1.078 25 L CA 1.138 55.917 54.840 -0.102 0.000 0.805 25 L CB -0.122 41.867 42.059 -0.117 0.000 0.963 25 L HN 0.262 nan 8.230 nan 0.000 0.459 26 T N -5.071 109.436 114.554 -0.079 0.000 2.990 26 T HA 0.273 4.623 4.350 0.001 0.000 0.250 26 T C 1.477 176.159 174.700 -0.030 0.000 1.041 26 T CA 0.557 62.629 62.100 -0.048 0.000 1.010 26 T CB 0.965 69.808 68.868 -0.041 0.000 1.003 26 T HN 0.367 nan 8.240 nan 0.000 0.499 27 G N 1.585 110.365 108.800 -0.034 0.000 2.199 27 G HA2 -0.290 3.670 3.960 0.001 0.000 0.254 27 G HA3 -0.290 3.670 3.960 0.001 0.000 0.254 27 G C -0.099 174.803 174.900 0.002 0.000 0.982 27 G CA 0.264 45.354 45.100 -0.017 0.000 0.632 27 G HN 0.875 nan 8.290 nan 0.000 0.529 28 E N 0.747 120.955 120.200 0.014 0.000 2.465 28 E HA 0.328 4.679 4.350 0.001 0.000 0.260 28 E C 0.403 177.043 176.600 0.066 0.000 0.980 28 E CA -0.225 56.203 56.400 0.047 0.000 0.927 28 E CB 0.509 30.248 29.700 0.064 0.000 0.934 28 E HN 0.192 nan 8.360 nan 0.000 0.459 29 V N 5.882 125.830 119.914 0.055 0.000 2.498 29 V HA 0.269 4.389 4.120 0.001 0.000 0.279 29 V C 0.329 176.485 176.094 0.104 0.000 1.048 29 V CA -0.262 62.045 62.300 0.012 0.000 0.967 29 V CB 0.893 32.660 31.823 -0.093 0.000 0.988 29 V HN 0.562 nan 8.190 nan 0.000 0.473 30 V N 1.939 121.913 119.914 0.101 0.000 3.160 30 V HA 1.024 5.144 4.120 0.001 0.000 0.310 30 V C -0.226 176.009 176.094 0.235 0.000 1.181 30 V CA -1.047 61.372 62.300 0.199 0.000 1.047 30 V CB 2.013 33.933 31.823 0.161 0.000 1.068 30 V HN 1.027 nan 8.190 nan 0.000 0.441 31 A N 2.552 125.572 122.820 0.333 0.000 2.288 31 A HA 0.850 5.171 4.320 0.001 0.000 0.320 31 A C -0.647 177.114 177.584 0.295 0.000 1.217 31 A CA -0.623 51.618 52.037 0.341 0.000 0.840 31 A CB 0.524 19.726 19.000 0.337 0.000 1.179 31 A HN 0.950 nan 8.150 nan 0.000 0.504 32 L N 2.753 124.122 121.223 0.243 0.000 2.280 32 L HA 0.437 4.777 4.340 0.001 0.000 0.287 32 L C 0.254 177.336 176.870 0.352 0.000 1.023 32 L CA -0.399 54.578 54.840 0.228 0.000 0.819 32 L CB 1.594 43.736 42.059 0.138 0.000 1.212 32 L HN 0.753 nan 8.230 nan 0.000 0.420 33 K N 4.858 125.479 120.400 0.369 0.000 2.281 33 K HA 0.277 4.598 4.320 0.001 0.000 0.272 33 K C -0.612 176.117 176.600 0.215 0.000 1.048 33 K CA -0.640 55.845 56.287 0.331 0.000 0.898 33 K CB 1.099 33.846 32.500 0.411 0.000 1.128 33 K HN 0.406 nan 8.250 nan 0.000 0.460 34 K N 5.832 126.302 120.400 0.117 0.000 2.248 34 K HA 0.267 4.588 4.320 0.001 0.000 0.281 34 K C -0.952 175.556 176.600 -0.153 0.000 1.054 34 K CA -0.496 55.658 56.287 -0.223 0.000 0.903 34 K CB 0.638 33.049 32.500 -0.148 0.000 1.077 34 K HN 0.553 nan 8.250 nan 0.000 0.474 35 I N 4.351 124.794 120.570 -0.211 0.000 2.378 35 I HA 0.323 4.493 4.170 0.001 0.000 0.291 35 I C 0.117 176.145 176.117 -0.148 0.000 0.992 35 I CA -0.783 60.448 61.300 -0.115 0.000 1.154 35 I CB 1.712 39.678 38.000 -0.056 0.000 1.315 35 I HN 0.485 nan 8.210 nan 0.000 0.448 36 R N 5.102 125.539 120.500 -0.105 0.000 2.308 36 R HA 0.421 4.761 4.340 0.001 0.000 0.305 36 R C 0.575 176.849 176.300 -0.043 0.000 1.053 36 R CA -0.210 55.844 56.100 -0.076 0.000 0.957 36 R CB 0.928 31.192 30.300 -0.060 0.000 1.022 36 R HN 0.679 nan 8.270 nan 0.000 0.461 37 L N 1.992 123.202 121.223 -0.021 0.000 2.470 37 L HA 0.037 4.377 4.340 0.001 0.000 0.219 37 L C 1.139 178.015 176.870 0.010 0.000 1.071 37 L CA 0.269 55.112 54.840 0.004 0.000 0.850 37 L CB 0.013 42.094 42.059 0.037 0.000 1.040 37 L HN 0.676 nan 8.230 nan 0.000 0.475 38 D N -1.628 118.776 120.400 0.007 0.000 2.349 38 D HA -0.096 4.544 4.640 0.001 0.000 0.224 38 D C 1.636 177.936 176.300 0.000 0.000 1.029 38 D CA 0.560 54.564 54.000 0.007 0.000 0.879 38 D CB -0.316 40.489 40.800 0.009 0.000 0.906 38 D HN -0.011 nan 8.370 nan 0.000 0.528 39 T N 0.488 115.038 114.554 -0.007 0.000 2.643 39 T HA -0.130 4.221 4.350 0.001 0.000 0.264 39 T C 1.613 176.311 174.700 -0.004 0.000 1.045 39 T CA 1.431 63.525 62.100 -0.011 0.000 1.155 39 T CB -0.023 68.832 68.868 -0.021 0.000 0.863 39 T HN 0.264 nan 8.240 nan 0.000 0.420 40 E N -0.300 119.899 120.200 -0.001 0.000 2.307 40 E HA 0.042 4.393 4.350 0.001 0.000 0.195 40 E C 0.197 176.802 176.600 0.008 0.000 0.975 40 E CA 0.280 56.682 56.400 0.004 0.000 0.878 40 E CB 0.426 30.129 29.700 0.006 0.000 0.845 40 E HN 0.311 nan 8.360 nan 0.000 0.488 41 T N 1.808 116.369 114.554 0.011 0.000 3.996 41 T HA -0.140 4.210 4.350 0.001 0.000 0.348 41 T C 0.254 174.965 174.700 0.017 0.000 0.757 41 T CA 0.821 62.930 62.100 0.015 0.000 1.898 41 T CB -1.025 67.851 68.868 0.013 0.000 1.861 41 T HN 0.196 nan 8.240 nan 0.000 0.821 42 E N -0.027 120.183 120.200 0.018 0.000 2.558 42 E HA 0.420 4.770 4.350 0.001 0.000 0.205 42 E C 1.454 178.068 176.600 0.024 0.000 1.006 42 E CA 0.622 57.034 56.400 0.020 0.000 0.961 42 E CB 0.569 30.279 29.700 0.017 0.000 1.044 42 E HN 0.861 nan 8.360 nan 0.000 0.465 43 G N 0.708 109.526 108.800 0.030 0.000 2.542 43 G HA2 -0.300 3.661 3.960 0.001 0.000 0.235 43 G HA3 -0.300 3.661 3.960 0.001 0.000 0.235 43 G C -0.077 174.841 174.900 0.030 0.000 1.286 43 G CA -0.311 44.815 45.100 0.043 0.000 0.904 43 G HN 0.075 nan 8.290 nan 0.000 0.577 44 V N 3.273 123.202 119.914 0.025 0.000 2.521 44 V HA 0.365 4.485 4.120 0.001 0.000 0.286 44 V C -1.251 174.835 176.094 -0.012 0.000 1.034 44 V CA -0.235 62.050 62.300 -0.025 0.000 1.045 44 V CB 0.829 32.608 31.823 -0.072 0.000 0.974 44 V HN 0.637 nan 8.190 nan 0.000 0.480 45 P HA 0.103 nan 4.420 nan 0.000 0.268 45 P C 0.964 178.266 177.300 0.004 0.000 1.205 45 P CA -0.047 63.055 63.100 0.003 0.000 0.771 45 P CB 0.612 32.318 31.700 0.010 0.000 0.858 46 S N 0.989 116.697 115.700 0.012 0.000 2.383 46 S HA -0.216 4.255 4.470 0.001 0.000 0.229 46 S C 1.724 176.332 174.600 0.015 0.000 1.030 46 S CA 1.957 60.166 58.200 0.014 0.000 1.002 46 S CB -1.887 61.325 63.200 0.020 0.000 0.829 46 S HN 0.630 nan 8.310 nan 0.000 0.467 47 T N 0.772 115.337 114.554 0.018 0.000 2.720 47 T HA 0.055 4.405 4.350 0.001 0.000 0.268 47 T C 1.992 176.706 174.700 0.023 0.000 1.037 47 T CA 1.234 63.346 62.100 0.020 0.000 1.144 47 T CB -0.912 67.970 68.868 0.023 0.000 0.864 47 T HN 0.596 nan 8.240 nan 0.000 0.444 48 A N 1.274 124.104 122.820 0.017 0.000 1.929 48 A HA 0.221 4.542 4.320 0.001 0.000 0.216 48 A C 2.391 179.972 177.584 -0.004 0.000 1.176 48 A CA 0.957 53.000 52.037 0.009 0.000 0.628 48 A CB -0.777 18.213 19.000 -0.017 0.000 0.816 48 A HN 0.545 nan 8.150 nan 0.000 0.444 49 I N -0.627 119.938 120.570 -0.009 0.000 2.208 49 I HA -0.312 3.858 4.170 0.001 0.000 0.245 49 I C 2.820 178.939 176.117 0.004 0.000 1.097 49 I CA 1.527 62.823 61.300 -0.007 0.000 1.363 49 I CB -0.262 37.737 38.000 -0.002 0.000 1.051 49 I HN 0.304 nan 8.210 nan 0.000 0.413 50 R N 0.212 120.721 120.500 0.015 0.000 2.066 50 R HA -0.193 4.147 4.340 0.001 0.000 0.232 50 R C 2.267 178.592 176.300 0.041 0.000 1.131 50 R CA 1.548 57.663 56.100 0.026 0.000 0.955 50 R CB -0.398 29.919 30.300 0.027 0.000 0.851 50 R HN 0.381 nan 8.270 nan 0.000 0.432 51 E N 0.978 121.211 120.200 0.054 0.000 2.049 51 E HA -0.230 4.120 4.350 0.001 0.000 0.198 51 E C 1.900 178.524 176.600 0.039 0.000 1.007 51 E CA 1.510 57.963 56.400 0.087 0.000 0.809 51 E CB -0.044 29.724 29.700 0.114 0.000 0.749 51 E HN 0.266 nan 8.360 nan 0.000 0.450 52 I N 0.797 121.374 120.570 0.010 0.000 2.133 52 I HA -0.273 3.898 4.170 0.001 0.000 0.238 52 I C 2.764 178.862 176.117 -0.031 0.000 1.074 52 I CA 1.329 62.612 61.300 -0.028 0.000 1.342 52 I CB -0.447 37.528 38.000 -0.042 0.000 1.053 52 I HN 0.196 nan 8.210 nan 0.000 0.404 53 S N 1.452 117.142 115.700 -0.016 0.000 2.383 53 S HA -0.153 4.317 4.470 0.001 0.000 0.229 53 S C 1.978 176.568 174.600 -0.017 0.000 1.030 53 S CA 1.142 59.334 58.200 -0.013 0.000 1.002 53 S CB -0.941 62.257 63.200 -0.003 0.000 0.829 53 S HN 0.392 nan 8.310 nan 0.000 0.467 54 L N -0.100 121.115 121.223 -0.013 0.000 2.068 54 L HA 0.059 4.400 4.340 0.001 0.000 0.204 54 L C 2.599 179.412 176.870 -0.095 0.000 1.076 54 L CA 0.547 55.376 54.840 -0.019 0.000 0.753 54 L CB -0.639 41.444 42.059 0.040 0.000 0.910 54 L HN 0.267 nan 8.230 nan 0.000 0.439 55 L N 0.462 121.591 121.223 -0.157 0.000 2.127 55 L HA -0.200 4.141 4.340 0.001 0.000 0.211 55 L C 2.421 179.210 176.870 -0.135 0.000 1.089 55 L CA 1.724 56.418 54.840 -0.242 0.000 0.757 55 L CB -0.777 41.158 42.059 -0.208 0.000 0.899 55 L HN 0.183 nan 8.230 nan 0.000 0.434 56 K N -0.545 119.805 120.400 -0.084 0.000 2.360 56 K HA -0.126 4.194 4.320 0.001 0.000 0.201 56 K C 1.212 177.794 176.600 -0.031 0.000 1.046 56 K CA 0.969 57.224 56.287 -0.053 0.000 0.945 56 K CB -0.025 32.452 32.500 -0.039 0.000 0.750 56 K HN 0.473 nan 8.250 nan 0.000 0.464 57 E N 0.350 120.532 120.200 -0.029 0.000 2.444 57 E HA 0.078 4.428 4.350 0.001 0.000 0.191 57 E C -0.155 176.441 176.600 -0.006 0.000 1.041 57 E CA 0.079 56.479 56.400 -0.000 0.000 0.883 57 E CB 0.372 30.081 29.700 0.016 0.000 1.024 57 E HN 0.183 nan 8.360 nan 0.000 0.470 58 L N 2.137 123.350 121.223 -0.017 0.000 2.732 58 L HA 0.216 4.557 4.340 0.001 0.000 0.246 58 L C -0.135 176.725 176.870 -0.016 0.000 1.407 58 L CA -0.357 54.513 54.840 0.050 0.000 0.861 58 L CB 0.350 42.364 42.059 -0.075 0.000 1.161 58 L HN 0.054 nan 8.230 nan 0.000 0.510 59 N N 1.542 120.238 118.700 -0.007 0.000 2.439 59 N HA 0.128 4.868 4.740 0.001 0.000 0.243 59 N C -1.057 174.251 175.510 -0.336 0.000 1.088 59 N CA -0.088 52.892 53.050 -0.115 0.000 0.940 59 N CB 0.527 38.982 38.487 -0.053 0.000 1.180 59 N HN 0.465 nan 8.380 nan 0.000 0.505 60 H N 2.955 121.754 119.070 -0.451 0.000 3.085 60 H HA 0.287 4.843 4.556 0.000 0.000 0.356 60 H C -2.129 173.010 175.328 -0.314 0.000 1.178 60 H CA -1.145 54.546 56.048 -0.595 0.000 1.214 60 H CB 1.978 31.163 29.762 -0.961 0.000 1.881 60 H HN 0.314 nan 8.280 nan 0.000 0.538 61 P HA -0.064 nan 4.420 nan 0.000 0.221 61 P C -0.217 177.031 177.300 -0.086 0.000 1.145 61 P CA 1.246 64.174 63.100 -0.286 0.000 0.795 61 P CB 0.199 31.700 31.700 -0.332 0.000 0.775 62 N N -0.951 117.825 118.700 0.126 0.000 2.279 62 N HA 0.222 4.963 4.740 0.001 0.000 0.226 62 N C -0.156 175.402 175.510 0.080 0.000 1.126 62 N CA -0.071 53.044 53.050 0.108 0.000 0.846 62 N CB 0.142 38.693 38.487 0.106 0.000 1.050 62 N HN 0.142 nan 8.380 nan 0.000 0.502 63 I N 0.643 121.254 120.570 0.069 0.000 2.498 63 I HA 0.261 4.432 4.170 0.001 0.000 0.290 63 I C -0.108 176.025 176.117 0.026 0.000 1.032 63 I CA -1.201 60.138 61.300 0.066 0.000 1.073 63 I CB 2.162 40.178 38.000 0.027 0.000 1.251 63 I HN -0.236 nan 8.210 nan 0.000 0.426 64 V N 6.061 126.011 119.914 0.059 0.000 2.694 64 V HA -0.042 4.078 4.120 0.001 0.000 0.306 64 V C 0.543 176.685 176.094 0.079 0.000 1.054 64 V CA 0.051 62.383 62.300 0.053 0.000 1.161 64 V CB 0.085 31.926 31.823 0.030 0.000 0.916 64 V HN 0.647 nan 8.190 nan 0.000 0.490 65 K N 4.147 124.606 120.400 0.098 0.000 2.234 65 K HA 0.424 4.744 4.320 0.001 0.000 0.282 65 K C -0.578 176.114 176.600 0.154 0.000 1.039 65 K CA -0.670 55.665 56.287 0.079 0.000 0.928 65 K CB 1.200 33.724 32.500 0.040 0.000 1.039 65 K HN 0.434 nan 8.250 nan 0.000 0.470 66 L N 5.117 126.363 121.223 0.037 0.000 2.260 66 L HA 0.156 4.497 4.340 0.001 0.000 0.289 66 L C 0.250 177.045 176.870 -0.125 0.000 1.057 66 L CA 0.308 55.053 54.840 -0.158 0.000 0.811 66 L CB 0.469 42.390 42.059 -0.229 0.000 1.184 66 L HN 0.725 nan 8.230 nan 0.000 0.429 67 L N 2.971 124.116 121.223 -0.130 0.000 2.298 67 L HA 0.356 4.697 4.340 0.001 0.000 0.209 67 L C 0.061 176.899 176.870 -0.055 0.000 1.084 67 L CA 0.261 55.070 54.840 -0.052 0.000 0.816 67 L CB -0.011 42.055 42.059 0.011 0.000 0.967 67 L HN 0.631 nan 8.230 nan 0.000 0.460 68 D N -1.846 118.491 120.400 -0.106 0.000 2.694 68 D HA 0.393 5.034 4.640 0.001 0.000 0.260 68 D C -1.580 174.660 176.300 -0.099 0.000 1.250 68 D CA -0.159 53.806 54.000 -0.058 0.000 0.763 68 D CB 2.825 43.637 40.800 0.021 0.000 1.311 68 D HN -0.358 nan 8.370 nan 0.000 0.420 69 V N 2.201 122.091 119.914 -0.040 0.000 2.577 69 V HA 0.546 4.666 4.120 0.001 0.000 0.303 69 V C -0.300 175.825 176.094 0.052 0.000 1.042 69 V CA -0.571 61.716 62.300 -0.021 0.000 0.872 69 V CB 1.766 33.569 31.823 -0.032 0.000 0.998 69 V HN 0.424 nan 8.190 nan 0.000 0.423 70 I N 4.164 124.795 120.570 0.101 0.000 2.420 70 I HA 0.400 4.571 4.170 0.001 0.000 0.282 70 I C -0.316 175.937 176.117 0.227 0.000 1.019 70 I CA -0.260 61.134 61.300 0.158 0.000 1.130 70 I CB 1.101 39.194 38.000 0.154 0.000 1.262 70 I HN 0.674 nan 8.210 nan 0.000 0.454 71 H N 5.660 124.777 119.070 0.079 0.000 2.661 71 H HA 0.487 5.043 4.556 0.001 0.000 0.290 71 H C -1.111 174.256 175.328 0.064 0.000 1.082 71 H CA -0.301 55.784 56.048 0.061 0.000 1.234 71 H CB 0.817 30.600 29.762 0.035 0.000 1.387 71 H HN 0.479 nan 8.280 nan 0.000 0.476 72 T N 5.744 120.444 114.554 0.244 0.000 3.186 72 T HA 0.086 4.436 4.350 0.001 0.000 0.320 72 T C -0.106 174.665 174.700 0.119 0.000 0.955 72 T CA -0.612 61.575 62.100 0.144 0.000 1.030 72 T CB 1.367 70.354 68.868 0.200 0.000 1.013 72 T HN 0.808 nan 8.240 nan 0.000 0.454 73 E N 2.485 122.719 120.200 0.056 0.000 3.092 73 E HA -0.217 4.134 4.350 0.001 0.000 0.398 73 E C 0.244 176.874 176.600 0.050 0.000 1.486 73 E CA 1.398 57.825 56.400 0.045 0.000 1.183 73 E CB -0.934 28.802 29.700 0.059 0.000 1.571 73 E HN 0.675 nan 8.360 nan 0.000 0.502 74 N N 2.186 120.921 118.700 0.058 0.000 2.273 74 N HA 0.138 4.878 4.740 0.001 0.000 0.231 74 N C -0.351 175.187 175.510 0.046 0.000 1.134 74 N CA 0.301 53.382 53.050 0.051 0.000 0.856 74 N CB 0.934 39.440 38.487 0.032 0.000 1.068 74 N HN 0.162 nan 8.380 nan 0.000 0.510 75 K N 0.610 121.053 120.400 0.072 0.000 2.443 75 K HA 0.495 4.815 4.320 0.001 0.000 0.251 75 K C -1.385 175.241 176.600 0.043 0.000 0.972 75 K CA -0.823 55.462 56.287 -0.002 0.000 0.833 75 K CB 2.709 35.178 32.500 -0.052 0.000 1.317 75 K HN -0.152 nan 8.250 nan 0.000 0.441 76 L N 2.071 123.224 121.223 -0.117 0.000 2.406 76 L HA 0.443 4.783 4.340 0.001 0.000 0.272 76 L C -1.934 174.826 176.870 -0.183 0.000 0.980 76 L CA -0.358 54.434 54.840 -0.081 0.000 0.831 76 L CB 1.069 43.018 42.059 -0.183 0.000 1.253 76 L HN 0.515 nan 8.230 nan 0.000 0.406 77 Y N 5.111 125.412 120.300 0.001 0.000 2.352 77 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 77 Y C -0.408 175.453 175.900 -0.066 0.000 0.992 77 Y CA -0.684 57.406 58.100 -0.017 0.000 1.100 77 Y CB 1.798 40.228 38.460 -0.049 0.000 1.192 77 Y HN 0.351 nan 8.280 nan 0.000 0.458 78 L N 4.814 126.082 121.223 0.075 0.000 2.282 78 L HA 0.566 4.906 4.340 0.001 0.000 0.288 78 L C -0.866 175.886 176.870 -0.198 0.000 1.033 78 L CA -1.078 53.679 54.840 -0.139 0.000 0.807 78 L CB 1.254 43.214 42.059 -0.165 0.000 1.209 78 L HN 0.321 nan 8.230 nan 0.000 0.423 79 V N 3.793 123.498 119.914 -0.348 0.000 2.357 79 V HA 0.446 4.566 4.120 0.001 0.000 0.284 79 V C -0.292 175.614 176.094 -0.313 0.000 1.018 79 V CA -0.333 61.830 62.300 -0.228 0.000 0.841 79 V CB 1.145 32.868 31.823 -0.167 0.000 0.991 79 V HN 0.410 nan 8.190 nan 0.000 0.437 80 F N 1.892 121.864 119.950 0.036 0.000 2.575 80 F HA 0.510 5.038 4.527 0.002 0.000 0.330 80 F C 0.822 176.670 175.800 0.079 0.000 1.056 80 F CA -1.073 56.955 58.000 0.048 0.000 0.964 80 F CB 1.212 40.240 39.000 0.046 0.000 1.258 80 F HN 0.634 nan 8.300 nan 0.000 0.484 81 E N 0.734 121.099 120.200 0.275 0.000 2.436 81 E HA 0.045 4.395 4.350 0.001 0.000 0.262 81 E C -1.331 175.417 176.600 0.247 0.000 1.063 81 E CA -0.269 56.260 56.400 0.215 0.000 0.944 81 E CB 0.680 30.462 29.700 0.137 0.000 0.950 81 E HN 0.472 nan 8.360 nan 0.000 0.444 82 F N 2.638 122.643 119.950 0.092 0.000 2.415 82 F HA 0.419 4.947 4.527 0.000 0.000 0.348 82 F C -1.383 174.449 175.800 0.054 0.000 1.119 82 F CA -0.938 57.105 58.000 0.072 0.000 1.069 82 F CB 0.772 39.818 39.000 0.076 0.000 1.124 82 F HN 0.376 nan 8.300 nan 0.000 0.472 83 L N 5.874 126.673 121.223 -0.706 0.000 2.346 83 L HA 0.315 4.656 4.340 0.001 0.000 0.274 83 L C 1.084 177.473 176.870 -0.800 0.000 1.007 83 L CA -0.526 53.999 54.840 -0.525 0.000 0.818 83 L CB 1.412 43.302 42.059 -0.282 0.000 1.284 83 L HN 0.746 nan 8.230 nan 0.000 0.424 84 H N 1.529 120.348 119.070 -0.418 0.000 2.278 84 H HA -0.212 4.345 4.556 0.001 0.000 0.287 84 H C 0.200 175.410 175.328 -0.197 0.000 1.107 84 H CA 2.542 58.472 56.048 -0.198 0.000 1.192 84 H CB 0.330 30.056 29.762 -0.061 0.000 1.346 84 H HN 0.654 nan 8.280 nan 0.000 0.478 85 Q N -0.707 118.981 119.800 -0.185 0.000 2.738 85 Q HA 0.243 4.583 4.340 0.001 0.000 0.301 85 Q C -1.553 174.370 176.000 -0.128 0.000 0.901 85 Q CA -0.600 55.103 55.803 -0.167 0.000 0.756 85 Q CB 1.556 30.245 28.738 -0.083 0.000 1.463 85 Q HN 0.340 nan 8.270 nan 0.000 0.432 86 D N -0.108 120.236 120.400 -0.093 0.000 2.387 86 D HA 0.246 4.887 4.640 0.001 0.000 0.255 86 D C 0.571 176.858 176.300 -0.023 0.000 1.081 86 D CA -0.832 53.113 54.000 -0.091 0.000 0.994 86 D CB 0.985 41.729 40.800 -0.094 0.000 1.127 86 D HN 0.463 nan 8.370 nan 0.000 0.513 87 L N 0.394 121.590 121.223 -0.046 0.000 2.141 87 L HA -0.014 4.326 4.340 0.001 0.000 0.209 87 L C 2.018 178.962 176.870 0.122 0.000 1.094 87 L CA 1.775 56.639 54.840 0.041 0.000 0.763 87 L CB -0.886 41.150 42.059 -0.039 0.000 0.908 87 L HN 0.664 nan 8.230 nan 0.000 0.437 88 K N -0.420 120.010 120.400 0.052 0.000 2.026 88 K HA -0.222 4.099 4.320 0.001 0.000 0.208 88 K C 2.140 178.788 176.600 0.081 0.000 1.048 88 K CA 1.718 58.041 56.287 0.062 0.000 0.929 88 K CB -0.049 32.466 32.500 0.025 0.000 0.713 88 K HN 0.271 nan 8.250 nan 0.000 0.439 89 K N -0.487 119.960 120.400 0.080 0.000 2.147 89 K HA -0.145 4.175 4.320 0.001 0.000 0.205 89 K C 1.960 178.645 176.600 0.141 0.000 1.049 89 K CA 1.329 57.667 56.287 0.086 0.000 0.936 89 K CB -0.191 32.348 32.500 0.064 0.000 0.722 89 K HN 0.136 nan 8.250 nan 0.000 0.446 90 F N 1.386 121.361 119.950 0.041 0.000 2.146 90 F HA -0.102 4.425 4.527 0.001 0.000 0.298 90 F C 2.024 177.868 175.800 0.074 0.000 1.096 90 F CA 1.295 59.340 58.000 0.075 0.000 1.275 90 F CB -0.103 38.962 39.000 0.109 0.000 1.008 90 F HN -0.100 nan 8.300 nan 0.000 0.480 91 M N 0.162 119.799 119.600 0.062 0.000 2.080 91 M HA -0.261 4.220 4.480 0.001 0.000 0.260 91 M C 1.785 178.036 176.300 -0.083 0.000 1.068 91 M CA 2.111 57.392 55.300 -0.032 0.000 1.109 91 M CB -0.545 32.095 32.600 0.066 0.000 1.342 91 M HN 0.015 nan 8.290 nan 0.000 0.405 92 D N 0.182 120.565 120.400 -0.029 0.000 2.117 92 D HA -0.095 4.546 4.640 0.001 0.000 0.197 92 D C 1.962 178.222 176.300 -0.065 0.000 0.987 92 D CA 1.649 55.631 54.000 -0.029 0.000 0.829 92 D CB -0.304 40.500 40.800 0.005 0.000 0.961 92 D HN 0.377 nan 8.370 nan 0.000 0.460 93 A N 0.230 122.998 122.820 -0.088 0.000 2.015 93 A HA -0.077 4.244 4.320 0.001 0.000 0.219 93 A C 2.101 179.571 177.584 -0.190 0.000 1.163 93 A CA 1.224 53.194 52.037 -0.111 0.000 0.646 93 A CB -0.134 18.822 19.000 -0.074 0.000 0.806 93 A HN 0.131 nan 8.150 nan 0.000 0.448 94 S N -0.495 115.033 115.700 -0.286 0.000 2.597 94 S HA 0.407 4.877 4.470 0.001 0.000 0.224 94 S C 1.692 176.192 174.600 -0.167 0.000 0.955 94 S CA 0.327 58.351 58.200 -0.294 0.000 0.933 94 S CB 0.214 63.121 63.200 -0.488 0.000 0.788 94 S HN 0.708 nan 8.310 nan 0.000 0.488 95 A N 1.597 124.346 122.820 -0.120 0.000 1.898 95 A HA 0.059 4.379 4.320 0.001 0.000 0.216 95 A C 1.924 179.466 177.584 -0.071 0.000 1.181 95 A CA 0.996 52.985 52.037 -0.079 0.000 0.620 95 A CB -0.515 18.451 19.000 -0.055 0.000 0.819 95 A HN 0.463 nan 8.150 nan 0.000 0.442 96 L N -0.756 120.424 121.223 -0.072 0.000 2.046 96 L HA -0.144 4.196 4.340 0.001 0.000 0.208 96 L C 2.633 179.467 176.870 -0.060 0.000 1.077 96 L CA 1.994 56.798 54.840 -0.060 0.000 0.747 96 L CB -0.260 41.765 42.059 -0.058 0.000 0.896 96 L HN 0.398 nan 8.230 nan 0.000 0.432 97 T N -1.805 112.705 114.554 -0.074 0.000 3.046 97 T HA 0.380 4.731 4.350 0.001 0.000 0.242 97 T C 0.649 175.314 174.700 -0.059 0.000 1.018 97 T CA 0.554 62.616 62.100 -0.063 0.000 1.131 97 T CB 0.399 69.225 68.868 -0.070 0.000 0.904 97 T HN 0.450 nan 8.240 nan 0.000 0.459 98 G N 1.366 110.118 108.800 -0.080 0.000 2.784 98 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 98 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 98 G C -0.692 174.171 174.900 -0.062 0.000 1.156 98 G CA -1.101 43.959 45.100 -0.066 0.000 0.757 98 G HN 0.435 nan 8.290 nan 0.000 0.642 99 I N 2.903 123.446 120.570 -0.045 0.000 2.598 99 I HA 0.170 4.340 4.170 0.001 0.000 0.284 99 I C -1.426 174.720 176.117 0.049 0.000 1.140 99 I CA -1.351 59.961 61.300 0.020 0.000 1.420 99 I CB 0.751 38.827 38.000 0.126 0.000 1.387 99 I HN 0.253 nan 8.210 nan 0.000 0.553 100 P HA 0.051 nan 4.420 nan 0.000 0.266 100 P C 0.714 178.044 177.300 0.051 0.000 1.195 100 P CA -0.125 63.001 63.100 0.042 0.000 0.768 100 P CB 0.629 32.350 31.700 0.035 0.000 0.838 101 L N 4.295 125.553 121.223 0.058 0.000 2.079 101 L HA -0.136 4.205 4.340 0.001 0.000 0.210 101 L C -0.614 176.295 176.870 0.066 0.000 1.081 101 L CA 1.876 56.774 54.840 0.097 0.000 0.752 101 L CB -1.784 40.338 42.059 0.105 0.000 0.896 101 L HN 0.436 nan 8.230 nan 0.000 0.433 102 P HA -0.218 nan 4.420 nan 0.000 0.216 102 P C 1.712 178.977 177.300 -0.058 0.000 1.150 102 P CA 1.278 64.356 63.100 -0.037 0.000 0.843 102 P CB 0.071 31.745 31.700 -0.043 0.000 0.787 103 L N -1.243 119.935 121.223 -0.076 0.000 2.179 103 L HA 0.004 4.344 4.340 0.001 0.000 0.208 103 L C 2.147 178.885 176.870 -0.221 0.000 1.096 103 L CA 1.368 56.072 54.840 -0.226 0.000 0.779 103 L CB -0.985 40.943 42.059 -0.220 0.000 0.922 103 L HN -0.144 nan 8.230 nan 0.000 0.443 104 I N -0.449 120.130 120.570 0.016 0.000 2.179 104 I HA -0.329 3.842 4.170 0.001 0.000 0.242 104 I C 2.525 178.786 176.117 0.240 0.000 1.088 104 I CA 1.514 62.927 61.300 0.188 0.000 1.357 104 I CB -0.385 37.789 38.000 0.290 0.000 1.051 104 I HN 0.285 nan 8.210 nan 0.000 0.409 105 K N 0.567 121.087 120.400 0.200 0.000 2.026 105 K HA -0.226 4.095 4.320 0.001 0.000 0.208 105 K C 2.395 179.139 176.600 0.240 0.000 1.048 105 K CA 1.917 58.330 56.287 0.210 0.000 0.929 105 K CB -0.149 32.294 32.500 -0.096 0.000 0.713 105 K HN 0.124 nan 8.250 nan 0.000 0.439 106 S N -0.535 115.218 115.700 0.088 0.000 2.359 106 S HA -0.167 4.303 4.470 0.001 0.000 0.224 106 S C 1.949 176.702 174.600 0.255 0.000 1.035 106 S CA 1.126 59.389 58.200 0.104 0.000 1.018 106 S CB -0.389 62.800 63.200 -0.019 0.000 0.876 106 S HN 0.382 nan 8.310 nan 0.000 0.448 107 Y N 1.142 121.509 120.300 0.112 0.000 2.145 107 Y HA -0.007 4.544 4.550 0.001 0.000 0.286 107 Y C 2.326 178.268 175.900 0.070 0.000 1.145 107 Y CA 0.649 58.793 58.100 0.073 0.000 1.148 107 Y CB -1.319 37.184 38.460 0.072 0.000 0.981 107 Y HN 0.303 nan 8.280 nan 0.000 0.507 108 L N -0.781 120.615 121.223 0.289 0.000 2.046 108 L HA -0.213 4.127 4.340 0.001 0.000 0.208 108 L C 2.247 179.170 176.870 0.088 0.000 1.077 108 L CA 1.485 56.427 54.840 0.169 0.000 0.747 108 L CB -1.251 40.866 42.059 0.097 0.000 0.896 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.450 120.325 119.950 -0.126 0.000 2.065 109 F HA -0.309 4.219 4.527 0.001 0.000 0.298 109 F C 2.557 178.201 175.800 -0.261 0.000 1.112 109 F CA 2.270 59.951 58.000 -0.532 0.000 1.212 109 F CB -0.513 38.203 39.000 -0.474 0.000 0.975 109 F HN 0.250 nan 8.300 nan 0.000 0.476 110 Q N -0.081 119.687 119.800 -0.053 0.000 2.084 110 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 110 Q C 2.377 178.301 176.000 -0.127 0.000 0.978 110 Q CA 1.922 57.672 55.803 -0.088 0.000 0.844 110 Q CB -0.387 28.379 28.738 0.047 0.000 0.898 110 Q HN 0.471 nan 8.270 nan 0.000 0.426 111 L N 0.213 121.379 121.223 -0.095 0.000 2.046 111 L HA -0.213 4.128 4.340 0.001 0.000 0.208 111 L C 2.275 179.051 176.870 -0.157 0.000 1.077 111 L CA 0.970 55.740 54.840 -0.116 0.000 0.747 111 L CB -0.354 41.655 42.059 -0.084 0.000 0.896 111 L HN 0.247 nan 8.230 nan 0.000 0.432 112 L N -0.962 120.147 121.223 -0.190 0.000 2.141 112 L HA -0.208 4.133 4.340 0.001 0.000 0.209 112 L C 2.671 179.386 176.870 -0.258 0.000 1.094 112 L CA 1.064 55.780 54.840 -0.207 0.000 0.763 112 L CB -0.412 41.519 42.059 -0.214 0.000 0.908 112 L HN 0.331 nan 8.230 nan 0.000 0.437 113 Q N -0.327 119.271 119.800 -0.337 0.000 2.050 113 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 113 Q C 2.340 178.154 176.000 -0.311 0.000 0.980 113 Q CA 1.509 57.149 55.803 -0.273 0.000 0.840 113 Q CB -0.423 28.184 28.738 -0.219 0.000 0.898 113 Q HN 0.603 nan 8.270 nan 0.000 0.424 114 G N 1.009 109.641 108.800 -0.281 0.000 2.421 114 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 114 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 114 G C 1.361 176.134 174.900 -0.211 0.000 1.171 114 G CA 0.682 45.587 45.100 -0.324 0.000 0.775 114 G HN 0.232 nan 8.290 nan 0.000 0.543 115 L N 1.219 122.321 121.223 -0.200 0.000 2.109 115 L HA 0.262 4.603 4.340 0.001 0.000 0.207 115 L C 3.080 179.750 176.870 -0.333 0.000 1.086 115 L CA 1.903 56.579 54.840 -0.274 0.000 0.760 115 L CB -0.652 41.235 42.059 -0.287 0.000 0.910 115 L HN 0.233 nan 8.230 nan 0.000 0.437 116 A N -1.001 121.706 122.820 -0.189 0.000 1.940 116 A HA -0.283 4.037 4.320 0.001 0.000 0.219 116 A C 2.270 179.873 177.584 0.031 0.000 1.176 116 A CA 1.968 53.967 52.037 -0.062 0.000 0.631 116 A CB -1.156 17.827 19.000 -0.029 0.000 0.814 116 A HN 0.512 nan 8.150 nan 0.000 0.446 117 F N 0.304 120.153 119.950 -0.168 0.000 2.134 117 F HA -0.223 4.304 4.527 0.000 0.000 0.299 117 F C 2.558 178.419 175.800 0.102 0.000 1.097 117 F CA 1.581 59.538 58.000 -0.070 0.000 1.264 117 F CB -0.529 38.227 39.000 -0.406 0.000 1.001 117 F HN 0.325 nan 8.300 nan 0.000 0.479 118 C N 0.071 119.470 119.300 0.164 0.000 2.393 118 C HA -0.255 4.205 4.460 0.001 0.000 0.276 118 C C 2.739 177.917 174.990 0.313 0.000 1.215 118 C CA 1.441 60.594 59.018 0.226 0.000 1.743 118 C CB -1.601 26.290 27.740 0.252 0.000 2.044 118 C HN 0.510 nan 8.230 nan 0.000 0.464 119 H N 1.186 120.389 119.070 0.221 0.000 2.387 119 H HA -0.073 4.483 4.556 0.000 0.000 0.299 119 H C 2.538 177.964 175.328 0.163 0.000 1.090 119 H CA 1.954 58.179 56.048 0.294 0.000 1.332 119 H CB -0.910 28.996 29.762 0.239 0.000 1.386 119 H HN 0.635 nan 8.280 nan 0.000 0.516 120 S N 0.202 115.996 115.700 0.157 0.000 2.474 120 S HA -0.119 4.351 4.470 0.001 0.000 0.235 120 S C 0.928 175.315 174.600 -0.355 0.000 0.997 120 S CA 0.752 58.905 58.200 -0.078 0.000 0.949 120 S CB -0.325 62.798 63.200 -0.129 0.000 0.766 120 S HN 0.484 nan 8.310 nan 0.000 0.517 121 H N 1.705 120.651 119.070 -0.206 0.000 2.488 121 H HA 0.406 4.962 4.556 0.000 0.000 0.294 121 H C 0.409 175.621 175.328 -0.193 0.000 1.088 121 H CA -0.053 55.860 56.048 -0.225 0.000 1.086 121 H CB 0.070 29.659 29.762 -0.289 0.000 1.569 121 H HN 0.481 nan 8.280 nan 0.000 0.548 122 R N -1.690 118.659 120.500 -0.252 0.000 3.502 122 R HA -0.157 4.183 4.340 0.001 0.000 0.266 122 R C -1.487 174.599 176.300 -0.357 0.000 1.077 122 R CA 0.542 56.155 56.100 -0.812 0.000 0.718 122 R CB -3.246 26.551 30.300 -0.839 0.000 1.120 122 R HN 0.136 nan 8.270 nan 0.000 0.457 123 V N 1.317 121.348 119.914 0.194 0.000 2.417 123 V HA 0.453 4.573 4.120 0.001 0.000 0.291 123 V C 0.647 177.111 176.094 0.617 0.000 1.024 123 V CA -0.876 61.652 62.300 0.380 0.000 0.861 123 V CB 1.712 33.725 31.823 0.316 0.000 0.985 123 V HN 0.302 nan 8.190 nan 0.000 0.436 124 L N 4.210 125.745 121.223 0.520 0.000 2.312 124 L HA 0.440 4.781 4.340 0.001 0.000 0.281 124 L C 1.404 178.429 176.870 0.259 0.000 1.070 124 L CA -0.533 54.522 54.840 0.359 0.000 0.805 124 L CB 0.899 43.088 42.059 0.217 0.000 1.174 124 L HN 0.740 nan 8.230 nan 0.000 0.434 125 H N 4.507 123.653 119.070 0.127 0.000 2.329 125 H HA 0.036 4.592 4.556 0.001 0.000 0.306 125 H C 0.681 175.958 175.328 -0.086 0.000 1.062 125 H CA 1.186 57.173 56.048 -0.102 0.000 1.364 125 H CB 0.542 30.145 29.762 -0.265 0.000 1.409 125 H HN 0.602 nan 8.280 nan 0.000 0.519 126 R N 0.069 120.672 120.500 0.171 0.000 3.953 126 R HA -0.186 4.155 4.340 0.001 0.000 0.340 126 R C -0.672 175.679 176.300 0.085 0.000 1.195 126 R CA 1.036 57.193 56.100 0.095 0.000 0.929 126 R CB -1.714 28.616 30.300 0.050 0.000 1.402 126 R HN 0.334 nan 8.270 nan 0.000 0.540 127 D N 0.143 120.693 120.400 0.250 0.000 3.118 127 D HA 0.198 4.838 4.640 0.001 0.000 0.352 127 D C -0.617 175.729 176.300 0.076 0.000 1.498 127 D CA -0.226 53.847 54.000 0.122 0.000 0.759 127 D CB 0.321 41.123 40.800 0.005 0.000 1.251 127 D HN 0.122 nan 8.370 nan 0.000 0.504 128 L N 2.029 123.220 121.223 -0.053 0.000 2.369 128 L HA 0.316 4.657 4.340 0.001 0.000 0.279 128 L C 0.463 177.131 176.870 -0.336 0.000 1.108 128 L CA 0.371 55.029 54.840 -0.303 0.000 0.852 128 L CB 0.273 42.156 42.059 -0.293 0.000 1.169 128 L HN 0.095 nan 8.230 nan 0.000 0.452 129 K N 2.341 122.481 120.400 -0.433 0.000 2.575 129 K HA 0.460 4.780 4.320 0.001 0.000 0.279 129 K C -2.764 173.586 176.600 -0.418 0.000 0.969 129 K CA -1.648 54.213 56.287 -0.710 0.000 0.868 129 K CB 1.433 33.520 32.500 -0.689 0.000 1.457 129 K HN -0.135 nan 8.250 nan 0.000 0.426 130 P HA -0.271 nan 4.420 nan 0.000 0.216 130 P C 0.883 178.102 177.300 -0.134 0.000 1.150 130 P CA 1.422 64.426 63.100 -0.159 0.000 0.843 130 P CB 0.093 31.767 31.700 -0.042 0.000 0.787 131 Q N -1.361 118.358 119.800 -0.135 0.000 2.364 131 Q HA -0.070 4.270 4.340 0.001 0.000 0.207 131 Q C 0.714 176.630 176.000 -0.141 0.000 0.970 131 Q CA 1.214 56.950 55.803 -0.113 0.000 0.888 131 Q CB -1.009 27.671 28.738 -0.095 0.000 0.951 131 Q HN 0.298 nan 8.270 nan 0.000 0.469 132 N N 0.527 119.125 118.700 -0.171 0.000 2.268 132 N HA 0.245 4.985 4.740 0.001 0.000 0.204 132 N C -0.525 174.876 175.510 -0.182 0.000 1.124 132 N CA 0.157 53.107 53.050 -0.168 0.000 0.838 132 N CB 0.537 38.935 38.487 -0.149 0.000 0.994 132 N HN 0.230 nan 8.380 nan 0.000 0.489 133 L N 1.125 122.234 121.223 -0.188 0.000 2.325 133 L HA 0.493 4.834 4.340 0.001 0.000 0.281 133 L C -0.466 176.287 176.870 -0.196 0.000 1.004 133 L CA -0.548 54.172 54.840 -0.199 0.000 0.823 133 L CB 1.817 43.746 42.059 -0.217 0.000 1.236 133 L HN -0.251 nan 8.230 nan 0.000 0.415 134 L N 5.171 126.275 121.223 -0.198 0.000 2.317 134 L HA 0.641 4.981 4.340 0.001 0.000 0.281 134 L C -0.195 176.536 176.870 -0.231 0.000 1.024 134 L CA -0.700 54.018 54.840 -0.203 0.000 0.810 134 L CB 1.893 43.836 42.059 -0.194 0.000 1.240 134 L HN 0.564 nan 8.230 nan 0.000 0.427 135 I N -0.264 120.171 120.570 -0.225 0.000 2.603 135 I HA 0.591 4.761 4.170 0.001 0.000 0.300 135 I C -0.611 175.430 176.117 -0.126 0.000 1.017 135 I CA -0.764 60.396 61.300 -0.234 0.000 1.098 135 I CB 1.953 39.747 38.000 -0.344 0.000 1.279 135 I HN 0.590 nan 8.210 nan 0.000 0.437 136 N N 1.792 120.431 118.700 -0.101 0.000 2.604 136 N HA 0.339 5.080 4.740 0.001 0.000 0.297 136 N C 0.561 176.012 175.510 -0.098 0.000 1.266 136 N CA -0.166 52.848 53.050 -0.061 0.000 0.961 136 N CB 0.394 38.855 38.487 -0.044 0.000 1.166 136 N HN 0.738 nan 8.380 nan 0.000 0.601 137 T N -3.821 110.655 114.554 -0.130 0.000 3.129 137 T HA 0.162 4.512 4.350 0.001 0.000 0.251 137 T C 0.351 174.995 174.700 -0.093 0.000 1.117 137 T CA 0.443 62.439 62.100 -0.174 0.000 1.034 137 T CB -0.381 68.352 68.868 -0.225 0.000 0.968 137 T HN 0.643 nan 8.240 nan 0.000 0.526 138 E N 0.671 120.836 120.200 -0.060 0.000 2.501 138 E HA 0.416 4.767 4.350 0.001 0.000 0.200 138 E C 1.242 177.832 176.600 -0.016 0.000 1.016 138 E CA -0.112 56.266 56.400 -0.037 0.000 0.921 138 E CB 0.320 30.003 29.700 -0.028 0.000 1.034 138 E HN 0.537 nan 8.360 nan 0.000 0.468 139 G N 1.100 109.900 108.800 -0.000 0.000 2.157 139 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 139 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 139 G C 0.344 175.330 174.900 0.143 0.000 0.979 139 G CA 0.001 45.139 45.100 0.064 0.000 0.650 139 G HN 0.444 nan 8.290 nan 0.000 0.529 140 A N -0.412 122.442 122.820 0.057 0.000 2.302 140 A HA 0.841 5.162 4.320 0.001 0.000 0.285 140 A C 0.069 177.618 177.584 -0.059 0.000 1.105 140 A CA 0.107 52.159 52.037 0.026 0.000 0.816 140 A CB 0.970 19.958 19.000 -0.019 0.000 1.067 140 A HN 1.361 nan 8.150 nan 0.000 0.489 141 I N 0.348 120.849 120.570 -0.114 0.000 2.647 141 I HA 0.536 4.706 4.170 0.001 0.000 0.295 141 I C -0.965 175.057 176.117 -0.158 0.000 1.078 141 I CA -0.636 60.499 61.300 -0.275 0.000 1.048 141 I CB 1.863 39.526 38.000 -0.563 0.000 1.239 141 I HN 0.678 nan 8.210 nan 0.000 0.421 142 K N 7.372 127.678 120.400 -0.157 0.000 2.464 142 K HA 0.504 4.824 4.320 0.001 0.000 0.253 142 K C -1.409 175.145 176.600 -0.077 0.000 0.933 142 K CA -0.837 55.400 56.287 -0.084 0.000 0.801 142 K CB 2.524 34.991 32.500 -0.055 0.000 1.271 142 K HN 0.515 nan 8.250 nan 0.000 0.430 143 L N 2.240 123.456 121.223 -0.012 0.000 2.453 143 L HA 0.336 4.677 4.340 0.001 0.000 0.272 143 L C 0.323 177.310 176.870 0.195 0.000 1.182 143 L CA 0.049 54.899 54.840 0.017 0.000 0.858 143 L CB 0.576 42.691 42.059 0.094 0.000 1.120 143 L HN 0.789 nan 8.230 nan 0.000 0.474 144 A N 1.896 124.777 122.820 0.103 0.000 2.524 144 A HA 0.580 4.900 4.320 0.001 0.000 0.286 144 A C -0.802 176.864 177.584 0.137 0.000 1.203 144 A CA -0.513 51.615 52.037 0.153 0.000 0.736 144 A CB 1.103 20.057 19.000 -0.077 0.000 1.322 144 A HN 0.716 nan 8.150 nan 0.000 0.424 145 D N -1.090 119.337 120.400 0.044 0.000 3.133 145 D HA -0.136 4.505 4.640 0.001 0.000 0.239 145 D C -0.594 175.640 176.300 -0.109 0.000 1.136 145 D CA 0.860 54.820 54.000 -0.067 0.000 0.898 145 D CB -0.981 39.720 40.800 -0.165 0.000 0.959 145 D HN 0.432 nan 8.370 nan 0.000 0.415 146 F N -0.217 119.639 119.950 -0.156 0.000 2.663 146 F HA 0.263 4.791 4.527 0.001 0.000 0.299 146 F C 2.240 177.933 175.800 -0.178 0.000 1.143 146 F CA 0.253 58.109 58.000 -0.239 0.000 1.387 146 F CB 0.426 39.372 39.000 -0.091 0.000 1.019 146 F HN 0.314 nan 8.300 nan 0.000 0.523 147 G N -0.398 108.375 108.800 -0.045 0.000 2.443 147 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 147 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 147 G C 1.410 176.273 174.900 -0.061 0.000 1.131 147 G CA 0.507 45.583 45.100 -0.041 0.000 0.775 147 G HN 0.244 nan 8.290 nan 0.000 0.547 148 L N 0.832 121.976 121.223 -0.133 0.000 2.628 148 L HA 0.527 4.868 4.340 0.001 0.000 0.229 148 L C 1.609 178.418 176.870 -0.101 0.000 1.137 148 L CA -0.690 54.087 54.840 -0.105 0.000 0.909 148 L CB -0.310 41.682 42.059 -0.111 0.000 1.137 148 L HN 0.206 nan 8.230 nan 0.000 0.470 149 A N 0.498 123.252 122.820 -0.108 0.000 2.313 149 A HA 0.680 5.000 4.320 0.001 0.000 0.261 149 A C 0.295 177.896 177.584 0.028 0.000 1.090 149 A CA -0.276 51.737 52.037 -0.040 0.000 0.807 149 A CB 0.418 19.469 19.000 0.086 0.000 1.055 149 A HN 0.413 nan 8.150 nan 0.000 0.492 150 R N -0.762 119.774 120.500 0.060 0.000 2.663 150 R HA 0.651 4.992 4.340 0.001 0.000 0.267 150 R C -0.874 175.460 176.300 0.057 0.000 1.038 150 R CA -0.011 56.098 56.100 0.015 0.000 0.886 150 R CB 1.080 31.328 30.300 -0.086 0.000 1.249 150 R HN 1.144 nan 8.270 nan 0.000 0.463 151 A N 2.847 125.671 122.820 0.007 0.000 2.409 151 A HA 0.519 4.839 4.320 0.001 0.000 0.267 151 A C -0.440 177.138 177.584 -0.010 0.000 1.127 151 A CA -0.505 51.530 52.037 -0.003 0.000 0.795 151 A CB -0.367 18.612 19.000 -0.035 0.000 1.061 151 A HN 0.599 nan 8.150 nan 0.000 0.502 152 F N 1.501 121.419 119.950 -0.054 0.000 2.509 152 F HA 0.871 5.399 4.527 0.001 0.000 0.334 152 F C 0.444 176.283 175.800 0.066 0.000 1.060 152 F CA -0.740 57.253 58.000 -0.011 0.000 0.997 152 F CB 1.098 40.139 39.000 0.068 0.000 1.271 152 F HN 0.632 nan 8.300 nan 0.000 0.488 153 G N 0.035 109.071 108.800 0.392 0.000 2.473 153 G HA2 0.584 4.544 3.960 0.001 0.000 0.321 153 G HA3 0.584 4.544 3.960 0.001 0.000 0.321 153 G C -2.003 173.042 174.900 0.242 0.000 1.200 153 G CA -1.063 44.154 45.100 0.195 0.000 0.963 153 G HN 0.682 nan 8.290 nan 0.000 0.483 154 V N 3.133 123.110 119.914 0.104 0.000 2.326 154 V HA 0.384 4.504 4.120 0.001 0.000 0.281 154 V C -1.363 174.753 176.094 0.038 0.000 1.015 154 V CA -1.013 61.340 62.300 0.089 0.000 0.823 154 V CB 0.814 32.665 31.823 0.046 0.000 1.009 154 V HN 0.801 nan 8.190 nan 0.000 0.436 155 P HA 0.446 nan 4.420 nan 0.000 0.276 155 P C -0.257 177.047 177.300 0.007 0.000 1.261 155 P CA -0.326 62.769 63.100 -0.007 0.000 0.800 155 P CB 1.328 32.968 31.700 -0.100 0.000 1.066 156 V N -0.856 119.048 119.914 -0.016 0.000 2.843 156 V HA 0.239 4.359 4.120 0.001 0.000 0.305 156 V C 0.684 176.671 176.094 -0.178 0.000 1.065 156 V CA -0.470 61.821 62.300 -0.015 0.000 1.116 156 V CB -0.137 31.640 31.823 -0.076 0.000 0.968 156 V HN 0.446 nan 8.190 nan 0.000 0.487 157 R N 1.780 122.148 120.500 -0.220 0.000 2.549 157 R HA 0.420 4.760 4.340 0.001 0.000 0.259 157 R C 0.153 176.131 176.300 -0.537 0.000 1.095 157 R CA -0.586 55.398 56.100 -0.193 0.000 1.148 157 R CB 0.577 30.846 30.300 -0.052 0.000 1.181 157 R HN 0.846 nan 8.270 nan 0.000 0.571 158 T N 1.883 116.272 114.554 -0.275 0.000 2.888 158 T HA 0.134 4.485 4.350 0.001 0.000 0.301 158 T C -0.607 173.872 174.700 -0.368 0.000 1.001 158 T CA 0.592 62.445 62.100 -0.412 0.000 1.147 158 T CB -0.017 68.684 68.868 -0.278 0.000 0.931 158 T HN 0.200 nan 8.240 nan 0.000 0.541 162 E N 2.367 122.535 120.200 -0.054 0.000 1.856 162 E HA 0.410 4.760 4.350 0.001 0.000 0.263 162 E C -1.034 175.516 176.600 -0.084 0.000 1.137 162 E CA -0.004 56.314 56.400 -0.137 0.000 1.007 162 E CB 1.506 31.184 29.700 -0.036 0.000 1.117 162 E HN 0.094 nan 8.360 nan 0.000 0.438 163 V N 2.181 122.011 119.914 -0.140 0.000 2.808 163 V HA 0.368 4.488 4.120 0.001 0.000 0.308 163 V C -1.025 175.001 176.094 -0.113 0.000 1.099 163 V CA -0.970 61.273 62.300 -0.095 0.000 0.920 163 V CB 2.184 33.964 31.823 -0.071 0.000 1.014 163 V HN 0.353 nan 8.190 nan 0.000 0.425 164 V N 3.119 123.003 119.914 -0.050 0.000 3.401 164 V HA -0.157 3.964 4.120 0.001 0.000 0.488 164 V C 0.214 176.327 176.094 0.031 0.000 0.682 164 V CA 0.375 62.680 62.300 0.008 0.000 2.033 164 V CB -1.193 30.646 31.823 0.026 0.000 2.477 164 V HN 1.044 nan 8.190 nan 0.000 0.503 165 T N 6.277 120.877 114.554 0.076 0.000 2.908 165 T HA 0.209 4.560 4.350 0.001 0.000 0.301 165 T C 1.131 175.911 174.700 0.134 0.000 1.019 165 T CA 0.425 62.571 62.100 0.076 0.000 1.152 165 T CB 0.867 69.792 68.868 0.094 0.000 0.966 165 T HN 0.961 nan 8.240 nan 0.000 0.540 166 L N 3.477 124.725 121.223 0.042 0.000 2.034 166 L HA -0.151 4.189 4.340 0.001 0.000 0.217 166 L C 1.827 178.822 176.870 0.207 0.000 1.077 166 L CA 2.059 56.949 54.840 0.084 0.000 0.769 166 L CB -0.754 41.343 42.059 0.063 0.000 0.890 166 L HN 0.760 nan 8.230 nan 0.000 0.435 167 W N -1.183 120.061 121.300 -0.093 0.000 2.392 167 W HA -0.145 4.516 4.660 0.001 0.000 0.279 167 W C 2.114 178.374 176.519 -0.432 0.000 1.225 167 W CA 0.808 57.962 57.345 -0.320 0.000 1.233 167 W CB -1.077 28.034 29.460 -0.583 0.000 1.122 167 W HN 0.290 nan 8.180 nan 0.000 0.561 168 Y N -0.835 119.687 120.300 0.370 0.000 2.458 168 Y HA 0.237 4.787 4.550 0.001 0.000 0.256 168 Y C 1.273 177.390 175.900 0.363 0.000 1.159 168 Y CA -0.501 57.801 58.100 0.335 0.000 1.261 168 Y CB -0.413 38.173 38.460 0.211 0.000 1.119 168 Y HN -0.329 nan 8.280 nan 0.000 0.524 169 R N 1.800 122.482 120.500 0.304 0.000 2.298 169 R HA 0.521 4.862 4.340 0.001 0.000 0.310 169 R C 0.167 176.384 176.300 -0.138 0.000 1.068 169 R CA -0.232 55.927 56.100 0.099 0.000 0.957 169 R CB 0.417 30.724 30.300 0.011 0.000 1.003 169 R HN 0.212 nan 8.270 nan 0.000 0.454 170 A N 6.281 128.866 122.820 -0.392 0.000 2.466 170 A HA 0.194 4.514 4.320 0.001 0.000 0.238 170 A C -1.573 175.611 177.584 -0.666 0.000 1.074 170 A CA -1.204 50.213 52.037 -1.034 0.000 0.774 170 A CB 0.124 18.781 19.000 -0.571 0.000 1.015 170 A HN 0.725 nan 8.150 nan 0.000 0.498 171 P HA -0.167 nan 4.420 nan 0.000 0.219 171 P C 1.032 178.414 177.300 0.136 0.000 1.150 171 P CA 1.412 64.393 63.100 -0.198 0.000 0.814 171 P CB 0.044 31.750 31.700 0.010 0.000 0.787 172 E N 0.724 121.029 120.200 0.174 0.000 2.153 172 E HA -0.140 4.210 4.350 0.001 0.000 0.194 172 E C 2.057 178.761 176.600 0.173 0.000 0.988 172 E CA 1.012 57.598 56.400 0.310 0.000 0.811 172 E CB -1.169 28.738 29.700 0.344 0.000 0.746 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 I N 0.975 121.572 120.570 0.045 0.000 2.233 173 I HA -0.207 3.964 4.170 0.001 0.000 0.243 173 I C 2.708 178.899 176.117 0.124 0.000 1.093 173 I CA 0.703 62.031 61.300 0.045 0.000 1.380 173 I CB -0.262 37.642 38.000 -0.160 0.000 1.067 173 I HN -0.011 nan 8.210 nan 0.000 0.413 174 L N 0.239 121.488 121.223 0.043 0.000 2.127 174 L HA -0.207 4.134 4.340 0.001 0.000 0.211 174 L C 2.208 179.161 176.870 0.139 0.000 1.089 174 L CA 1.342 56.223 54.840 0.068 0.000 0.757 174 L CB -0.357 41.689 42.059 -0.021 0.000 0.899 174 L HN 0.285 nan 8.230 nan 0.000 0.434 175 L N -0.642 120.674 121.223 0.155 0.000 2.591 175 L HA 0.147 4.487 4.340 0.001 0.000 0.228 175 L C 1.306 178.241 176.870 0.109 0.000 1.133 175 L CA 0.442 55.381 54.840 0.165 0.000 0.880 175 L CB -0.222 41.934 42.059 0.161 0.000 1.033 175 L HN 0.431 nan 8.230 nan 0.000 0.450 176 G N 0.328 109.197 108.800 0.116 0.000 2.160 176 G HA2 -0.316 3.645 3.960 0.001 0.000 0.244 176 G HA3 -0.316 3.645 3.960 0.001 0.000 0.244 176 G C 0.487 175.393 174.900 0.011 0.000 1.022 176 G CA 0.014 45.127 45.100 0.023 0.000 0.741 176 G HN 0.488 nan 8.290 nan 0.000 0.508 177 C N -0.815 118.531 119.300 0.078 0.000 2.550 177 C HA 0.431 4.891 4.460 0.001 0.000 0.406 177 C C 2.108 177.085 174.990 -0.021 0.000 1.366 177 C CA 0.569 59.623 59.018 0.060 0.000 1.712 177 C CB 0.552 28.396 27.740 0.173 0.000 2.613 177 C HN 0.694 nan 8.230 nan 0.000 0.608 178 K N 1.704 122.004 120.400 -0.167 0.000 2.057 178 K HA -0.066 4.255 4.320 0.001 0.000 0.207 178 K C -0.120 176.107 176.600 -0.621 0.000 1.049 178 K CA 1.314 57.326 56.287 -0.458 0.000 0.931 178 K CB -0.063 32.024 32.500 -0.688 0.000 0.714 178 K HN 0.831 nan 8.250 nan 0.000 0.440 179 Y N -0.358 119.920 120.300 -0.036 0.000 2.429 179 Y HA 0.331 4.882 4.550 0.000 0.000 0.342 179 Y C -0.544 175.375 175.900 0.032 0.000 1.004 179 Y CA -1.331 56.700 58.100 -0.115 0.000 1.075 179 Y CB 1.426 39.818 38.460 -0.113 0.000 1.214 179 Y HN 0.028 nan 8.280 nan 0.000 0.455 180 Y N -1.122 119.262 120.300 0.140 0.000 2.615 180 Y HA 0.874 5.424 4.550 0.001 0.000 0.341 180 Y C -0.561 175.377 175.900 0.063 0.000 1.089 180 Y CA -1.274 56.890 58.100 0.107 0.000 1.049 180 Y CB 1.769 40.293 38.460 0.105 0.000 1.296 180 Y HN 0.605 nan 8.280 nan 0.000 0.470 181 S N -0.895 114.967 115.700 0.270 0.000 3.497 181 S HA 0.227 4.697 4.470 0.001 0.000 0.319 181 S C 0.869 175.403 174.600 -0.110 0.000 1.195 181 S CA 0.044 58.230 58.200 -0.023 0.000 1.118 181 S CB 0.310 63.385 63.200 -0.208 0.000 1.495 181 S HN 1.217 nan 8.310 nan 0.000 0.655 182 T N 1.070 115.378 114.554 -0.410 0.000 2.778 182 T HA -0.065 4.286 4.350 0.001 0.000 0.269 182 T C 1.809 176.432 174.700 -0.128 0.000 1.050 182 T CA 1.895 63.669 62.100 -0.542 0.000 1.137 182 T CB -1.060 67.323 68.868 -0.808 0.000 0.860 182 T HN 0.859 nan 8.240 nan 0.000 0.468 183 A N 1.838 124.645 122.820 -0.022 0.000 2.024 183 A HA 0.039 4.359 4.320 0.001 0.000 0.220 183 A C 2.739 180.419 177.584 0.161 0.000 1.164 183 A CA 1.825 53.920 52.037 0.096 0.000 0.643 183 A CB -1.154 17.902 19.000 0.093 0.000 0.806 183 A HN 0.905 nan 8.150 nan 0.000 0.451 184 V N -2.046 117.943 119.914 0.125 0.000 2.490 184 V HA -0.207 3.913 4.120 0.001 0.000 0.250 184 V C 1.673 177.889 176.094 0.205 0.000 1.061 184 V CA 2.479 64.854 62.300 0.125 0.000 1.064 184 V CB -0.750 31.069 31.823 -0.006 0.000 0.670 184 V HN 0.403 nan 8.190 nan 0.000 0.461 185 D N 0.357 120.883 120.400 0.209 0.000 2.162 185 D HA 0.009 4.650 4.640 0.001 0.000 0.203 185 D C 2.228 178.658 176.300 0.216 0.000 0.967 185 D CA 1.206 55.340 54.000 0.222 0.000 0.840 185 D CB -0.040 40.944 40.800 0.307 0.000 0.972 185 D HN 0.408 nan 8.370 nan 0.000 0.482 186 I N 0.572 121.291 120.570 0.248 0.000 2.226 186 I HA -0.222 3.949 4.170 0.001 0.000 0.245 186 I C 2.369 178.616 176.117 0.217 0.000 1.100 186 I CA 0.745 62.168 61.300 0.205 0.000 1.374 186 I CB -0.902 37.218 38.000 0.200 0.000 1.057 186 I HN 0.278 nan 8.210 nan 0.000 0.413 187 W N 2.103 123.464 121.300 0.102 0.000 2.317 187 W HA -0.264 4.396 4.660 0.000 0.000 0.318 187 W C 2.603 179.210 176.519 0.146 0.000 1.227 187 W CA 2.046 59.456 57.345 0.110 0.000 1.269 187 W CB -0.396 29.117 29.460 0.088 0.000 1.155 187 W HN 0.099 nan 8.180 nan 0.000 0.484 188 S N 1.371 117.298 115.700 0.379 0.000 2.359 188 S HA -0.226 4.244 4.470 0.001 0.000 0.224 188 S C 1.967 176.660 174.600 0.155 0.000 1.035 188 S CA 1.830 60.214 58.200 0.305 0.000 1.018 188 S CB -0.867 62.474 63.200 0.236 0.000 0.876 188 S HN 0.275 nan 8.310 nan 0.000 0.448 189 L N 0.937 122.215 121.223 0.091 0.000 2.083 189 L HA -0.094 4.246 4.340 0.001 0.000 0.209 189 L C 2.789 179.710 176.870 0.085 0.000 1.083 189 L CA 1.181 56.055 54.840 0.057 0.000 0.752 189 L CB -1.323 40.755 42.059 0.032 0.000 0.899 189 L HN 0.440 nan 8.230 nan 0.000 0.433 190 G N -0.432 108.390 108.800 0.036 0.000 2.476 190 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 190 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 190 G C 1.611 176.466 174.900 -0.075 0.000 1.164 190 G CA 1.095 46.186 45.100 -0.016 0.000 0.768 190 G HN 0.424 nan 8.290 nan 0.000 0.560 191 C N 0.219 119.447 119.300 -0.120 0.000 2.425 191 C HA 0.064 4.525 4.460 0.001 0.000 0.277 191 C C 2.840 177.870 174.990 0.067 0.000 1.280 191 C CA 0.455 59.425 59.018 -0.080 0.000 1.744 191 C CB -0.986 26.804 27.740 0.083 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.122 120.545 120.570 0.161 0.000 2.286 192 I HA -0.150 4.020 4.170 0.001 0.000 0.245 192 I C 2.438 178.666 176.117 0.185 0.000 1.104 192 I CA 1.212 62.611 61.300 0.166 0.000 1.397 192 I CB -0.523 37.528 38.000 0.085 0.000 1.072 192 I HN 0.224 nan 8.210 nan 0.000 0.417 193 F N 2.322 122.269 119.950 -0.006 0.000 2.095 193 F HA -0.273 4.255 4.527 0.001 0.000 0.298 193 F C 2.452 178.216 175.800 -0.060 0.000 1.104 193 F CA 1.472 59.465 58.000 -0.011 0.000 1.232 193 F CB -0.868 38.105 39.000 -0.045 0.000 0.987 193 F HN 0.039 nan 8.300 nan 0.000 0.475 194 A N -0.256 122.462 122.820 -0.171 0.000 1.933 194 A HA -0.221 4.100 4.320 0.001 0.000 0.218 194 A C 2.281 179.738 177.584 -0.212 0.000 1.175 194 A CA 1.645 53.471 52.037 -0.353 0.000 0.628 194 A CB -1.010 17.731 19.000 -0.433 0.000 0.814 194 A HN 0.554 nan 8.150 nan 0.000 0.444 195 E N -0.678 119.464 120.200 -0.098 0.000 2.110 195 E HA -0.177 4.174 4.350 0.001 0.000 0.193 195 E C 2.054 178.659 176.600 0.007 0.000 0.988 195 E CA 1.280 57.656 56.400 -0.039 0.000 0.804 195 E CB -0.182 29.558 29.700 0.067 0.000 0.745 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.164 119.479 119.600 0.072 0.000 2.117 196 M HA -0.160 4.320 4.480 0.001 0.000 0.262 196 M C 2.238 178.570 176.300 0.054 0.000 1.065 196 M CA 1.062 56.432 55.300 0.117 0.000 1.114 196 M CB 0.064 32.804 32.600 0.234 0.000 1.361 196 M HN 0.096 nan 8.290 nan 0.000 0.408 197 V N -0.220 119.686 119.914 -0.013 0.000 2.488 197 V HA -0.162 3.958 4.120 0.001 0.000 0.246 197 V C 2.436 178.471 176.094 -0.099 0.000 1.046 197 V CA 2.124 64.383 62.300 -0.068 0.000 1.053 197 V CB -0.939 30.764 31.823 -0.199 0.000 0.679 197 V HN 0.615 nan 8.190 nan 0.000 0.458 198 T N -3.002 111.473 114.554 -0.132 0.000 3.057 198 T HA 0.062 4.412 4.350 0.001 0.000 0.254 198 T C 1.033 175.671 174.700 -0.105 0.000 1.094 198 T CA 0.104 62.120 62.100 -0.141 0.000 1.088 198 T CB -0.064 68.685 68.868 -0.198 0.000 0.934 198 T HN 0.471 nan 8.240 nan 0.000 0.497 199 R N 1.228 121.682 120.500 -0.076 0.000 3.776 199 R HA -0.145 4.196 4.340 0.001 0.000 0.312 199 R C -0.384 175.876 176.300 -0.066 0.000 1.181 199 R CA 0.920 56.986 56.100 -0.057 0.000 0.836 199 R CB -2.185 28.080 30.300 -0.059 0.000 1.324 199 R HN 0.811 nan 8.270 nan 0.000 0.501 200 R N -1.845 118.601 120.500 -0.091 0.000 2.634 200 R HA 0.653 4.993 4.340 0.001 0.000 0.263 200 R C -0.973 175.230 176.300 -0.162 0.000 1.060 200 R CA -0.413 55.620 56.100 -0.111 0.000 0.898 200 R CB 1.148 31.363 30.300 -0.141 0.000 1.253 200 R HN 0.064 nan 8.270 nan 0.000 0.461 201 A N 2.185 124.897 122.820 -0.180 0.000 2.567 201 A HA 0.087 4.408 4.320 0.001 0.000 0.240 201 A C 0.948 178.268 177.584 -0.439 0.000 1.053 201 A CA -0.384 51.486 52.037 -0.278 0.000 0.755 201 A CB 0.201 18.918 19.000 -0.471 0.000 0.978 201 A HN 0.724 nan 8.150 nan 0.000 0.507 202 L N 2.465 123.382 121.223 -0.511 0.000 2.056 202 L HA 0.148 4.489 4.340 0.001 0.000 0.207 202 L C 0.140 176.443 176.870 -0.946 0.000 1.078 202 L CA 1.839 56.196 54.840 -0.806 0.000 0.749 202 L CB -0.299 41.142 42.059 -1.030 0.000 0.901 202 L HN 0.594 nan 8.230 nan 0.000 0.433 203 F N 1.191 120.911 119.950 -0.384 0.000 2.660 203 F HA 0.413 4.941 4.527 0.001 0.000 0.352 203 F C -2.198 173.223 175.800 -0.631 0.000 1.257 203 F CA -2.745 55.029 58.000 -0.376 0.000 1.200 203 F CB 0.365 39.249 39.000 -0.193 0.000 1.473 203 F HN 0.008 nan 8.300 nan 0.000 0.561 204 P HA 0.204 nan 4.420 nan 0.000 0.219 204 P C 0.488 177.393 177.300 -0.659 0.000 1.847 204 P CA 0.137 62.310 63.100 -1.545 0.000 1.059 204 P CB 0.657 31.438 31.700 -1.532 0.000 1.900 205 G N 2.193 110.833 108.800 -0.267 0.000 2.467 205 G HA2 0.194 4.155 3.960 0.001 0.000 0.257 205 G HA3 0.194 4.155 3.960 0.001 0.000 0.257 205 G C 0.368 175.392 174.900 0.208 0.000 1.227 205 G CA -0.457 44.645 45.100 0.003 0.000 0.835 205 G HN 0.314 nan 8.290 nan 0.000 0.556 206 D N -1.629 118.838 120.400 0.111 0.000 2.368 206 D HA 0.212 4.853 4.640 0.001 0.000 0.218 206 D C 0.704 177.036 176.300 0.054 0.000 1.112 206 D CA 0.180 54.254 54.000 0.124 0.000 0.834 206 D CB 0.259 41.111 40.800 0.086 0.000 0.953 206 D HN 0.484 nan 8.370 nan 0.000 0.505 207 S N -1.948 113.765 115.700 0.023 0.000 2.627 207 S HA 0.205 4.675 4.470 0.001 0.000 0.268 207 S C 0.320 174.892 174.600 -0.046 0.000 1.130 207 S CA -0.954 57.237 58.200 -0.016 0.000 0.819 207 S CB 0.966 64.141 63.200 -0.042 0.000 1.100 207 S HN -0.114 nan 8.310 nan 0.000 0.465 208 E N -0.187 119.984 120.200 -0.049 0.000 2.110 208 E HA -0.120 4.231 4.350 0.001 0.000 0.193 208 E C 1.612 178.135 176.600 -0.129 0.000 0.988 208 E CA 1.416 57.781 56.400 -0.059 0.000 0.804 208 E CB -0.240 29.449 29.700 -0.019 0.000 0.745 208 E HN 0.528 nan 8.360 nan 0.000 0.458 209 I N 1.776 122.238 120.570 -0.181 0.000 2.252 209 I HA -0.218 3.953 4.170 0.001 0.000 0.245 209 I C 1.879 177.657 176.117 -0.565 0.000 1.102 209 I CA 1.565 62.645 61.300 -0.366 0.000 1.385 209 I CB -0.242 37.530 38.000 -0.379 0.000 1.064 209 I HN -0.047 nan 8.210 nan 0.000 0.414 210 D N -0.546 119.634 120.400 -0.366 0.000 2.144 210 D HA -0.269 4.372 4.640 0.001 0.000 0.199 210 D C 2.148 178.334 176.300 -0.189 0.000 0.984 210 D CA 1.248 55.088 54.000 -0.267 0.000 0.834 210 D CB -0.099 40.622 40.800 -0.132 0.000 0.955 210 D HN 0.361 nan 8.370 nan 0.000 0.465 211 Q N 0.037 119.743 119.800 -0.157 0.000 2.061 211 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 211 Q C 2.252 178.103 176.000 -0.248 0.000 0.984 211 Q CA 1.355 57.078 55.803 -0.133 0.000 0.846 211 Q CB -0.533 28.167 28.738 -0.063 0.000 0.902 211 Q HN 0.412 nan 8.270 nan 0.000 0.421 212 L N -0.714 120.315 121.223 -0.323 0.000 2.012 212 L HA -0.183 4.157 4.340 0.001 0.000 0.210 212 L C 2.142 178.591 176.870 -0.702 0.000 1.073 212 L CA 1.092 55.582 54.840 -0.582 0.000 0.748 212 L CB -0.458 41.237 42.059 -0.606 0.000 0.891 212 L HN 0.279 nan 8.230 nan 0.000 0.431 213 F N 0.273 119.856 119.950 -0.612 0.000 2.126 213 F HA -0.196 4.332 4.527 0.001 0.000 0.299 213 F C 2.726 178.240 175.800 -0.477 0.000 1.096 213 F CA 1.176 58.922 58.000 -0.425 0.000 1.255 213 F CB -0.884 38.032 39.000 -0.140 0.000 0.997 213 F HN 0.013 nan 8.300 nan 0.000 0.479 214 R N -0.034 120.361 120.500 -0.175 0.000 2.096 214 R HA -0.135 4.205 4.340 0.001 0.000 0.235 214 R C 2.280 178.467 176.300 -0.189 0.000 1.127 214 R CA 1.431 57.434 56.100 -0.163 0.000 0.968 214 R CB -0.539 29.723 30.300 -0.062 0.000 0.861 214 R HN 0.279 nan 8.270 nan 0.000 0.440 215 I N 0.066 120.364 120.570 -0.454 0.000 2.142 215 I HA -0.284 3.886 4.170 0.001 0.000 0.240 215 I C 1.835 177.947 176.117 -0.008 0.000 1.078 215 I CA 1.223 62.140 61.300 -0.638 0.000 1.343 215 I CB -0.296 37.358 38.000 -0.577 0.000 1.046 215 I HN 0.029 nan 8.210 nan 0.000 0.405 216 F N 1.201 121.123 119.950 -0.046 0.000 2.161 216 F HA -0.176 4.351 4.527 0.001 0.000 0.300 216 F C 2.643 178.406 175.800 -0.062 0.000 1.089 216 F CA 1.173 59.223 58.000 0.084 0.000 1.282 216 F CB -1.250 37.846 39.000 0.159 0.000 1.010 216 F HN 0.018 nan 8.300 nan 0.000 0.485 217 R N -0.644 119.692 120.500 -0.273 0.000 2.127 217 R HA -0.132 4.208 4.340 0.001 0.000 0.238 217 R C 1.918 178.123 176.300 -0.159 0.000 1.134 217 R CA 1.871 57.626 56.100 -0.575 0.000 0.975 217 R CB -0.614 29.277 30.300 -0.681 0.000 0.865 217 R HN 0.277 nan 8.270 nan 0.000 0.447 218 T N 0.204 114.766 114.554 0.014 0.000 3.021 218 T HA 0.141 4.491 4.350 0.001 0.000 0.245 218 T C 1.622 176.404 174.700 0.136 0.000 1.028 218 T CA 0.440 62.581 62.100 0.068 0.000 1.139 218 T CB 0.254 69.228 68.868 0.177 0.000 0.884 218 T HN 0.089 nan 8.240 nan 0.000 0.457 219 L N 0.616 121.970 121.223 0.219 0.000 2.585 219 L HA 0.399 4.740 4.340 0.001 0.000 0.226 219 L C 1.069 178.158 176.870 0.365 0.000 1.113 219 L CA -0.233 54.764 54.840 0.263 0.000 0.876 219 L CB -0.302 41.827 42.059 0.115 0.000 1.072 219 L HN 0.422 nan 8.230 nan 0.000 0.468 220 G N 0.487 109.494 108.800 0.345 0.000 2.777 220 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 220 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 220 G C -0.222 174.830 174.900 0.254 0.000 1.177 220 G CA -0.821 44.462 45.100 0.305 0.000 0.775 220 G HN -0.051 nan 8.290 nan 0.000 0.613 221 T N 5.119 119.723 114.554 0.084 0.000 2.867 221 T HA 0.430 4.781 4.350 0.001 0.000 0.297 221 T C -1.275 173.212 174.700 -0.355 0.000 0.989 221 T CA 0.388 62.247 62.100 -0.402 0.000 1.159 221 T CB 0.930 69.575 68.868 -0.372 0.000 0.928 221 T HN 0.633 nan 8.240 nan 0.000 0.538 222 P HA 0.291 nan 4.420 nan 0.000 0.275 222 P C -0.782 176.403 177.300 -0.193 0.000 1.228 222 P CA -0.493 62.361 63.100 -0.409 0.000 0.786 222 P CB 0.857 32.161 31.700 -0.661 0.000 0.927 223 D N 0.239 120.587 120.400 -0.087 0.000 2.650 223 D HA 0.179 4.819 4.640 0.001 0.000 0.255 223 D C 0.905 177.177 176.300 -0.047 0.000 1.135 223 D CA -0.543 53.419 54.000 -0.063 0.000 1.099 223 D CB 0.237 41.017 40.800 -0.034 0.000 1.273 223 D HN 0.125 nan 8.370 nan 0.000 0.628 224 E N -0.565 119.598 120.200 -0.060 0.000 2.204 224 E HA -0.050 4.300 4.350 0.001 0.000 0.194 224 E C 2.028 178.640 176.600 0.020 0.000 0.989 224 E CA 0.509 56.882 56.400 -0.045 0.000 0.824 224 E CB -0.139 29.523 29.700 -0.063 0.000 0.756 224 E HN 0.338 nan 8.360 nan 0.000 0.477 225 V N 0.921 120.850 119.914 0.026 0.000 2.229 225 V HA -0.193 3.927 4.120 0.001 0.000 0.243 225 V C 2.477 178.622 176.094 0.085 0.000 1.042 225 V CA 1.772 64.101 62.300 0.048 0.000 1.000 225 V CB -0.669 31.175 31.823 0.036 0.000 0.637 225 V HN 0.157 nan 8.190 nan 0.000 0.446 226 V N -1.587 118.382 119.914 0.091 0.000 2.548 226 V HA -0.091 4.029 4.120 0.001 0.000 0.249 226 V C 0.604 176.820 176.094 0.204 0.000 1.055 226 V CA 1.272 63.644 62.300 0.120 0.000 1.065 226 V CB 0.140 32.028 31.823 0.107 0.000 0.681 226 V HN 0.719 nan 8.190 nan 0.000 0.462 227 W N 2.351 123.633 121.300 -0.030 0.000 2.387 227 W HA 0.513 5.173 4.660 0.000 0.000 0.285 227 W C -3.064 173.434 176.519 -0.035 0.000 1.011 227 W CA -3.442 53.893 57.345 -0.018 0.000 1.576 227 W CB 0.442 29.857 29.460 -0.076 0.000 1.540 227 W HN 0.154 nan 8.180 nan 0.000 0.383 228 P HA 0.147 nan 4.420 nan 0.000 0.256 228 P C 0.919 178.230 177.300 0.017 0.000 1.173 228 P CA 2.484 65.649 63.100 0.108 0.000 0.768 228 P CB 0.364 32.142 31.700 0.130 0.000 0.758 229 G N 2.176 110.899 108.800 -0.129 0.000 2.176 229 G HA2 -0.296 3.664 3.960 0.001 0.000 0.232 229 G HA3 -0.296 3.664 3.960 0.001 0.000 0.232 229 G C 0.954 175.593 174.900 -0.436 0.000 0.986 229 G CA 0.063 45.035 45.100 -0.214 0.000 0.643 229 G HN 0.496 nan 8.290 nan 0.000 0.522 230 V N 1.814 121.337 119.914 -0.651 0.000 2.490 230 V HA -0.074 4.046 4.120 0.001 0.000 0.250 230 V C 2.938 178.440 176.094 -0.988 0.000 1.061 230 V CA 3.751 65.476 62.300 -0.959 0.000 1.064 230 V CB -0.417 30.799 31.823 -1.011 0.000 0.670 230 V HN 1.069 nan 8.190 nan 0.000 0.461 231 T N -3.510 110.476 114.554 -0.945 0.000 3.118 231 T HA 0.008 4.359 4.350 0.001 0.000 0.260 231 T C 1.395 175.639 174.700 -0.760 0.000 1.139 231 T CA 1.160 62.451 62.100 -1.348 0.000 1.085 231 T CB -0.066 68.409 68.868 -0.654 0.000 0.934 231 T HN 0.448 nan 8.240 nan 0.000 0.518 232 S N 0.599 116.008 115.700 -0.485 0.000 2.593 232 S HA 0.446 4.916 4.470 0.001 0.000 0.236 232 S C 0.347 174.827 174.600 -0.200 0.000 0.991 232 S CA -0.522 57.525 58.200 -0.256 0.000 0.963 232 S CB -0.148 62.941 63.200 -0.185 0.000 0.865 232 S HN 0.490 nan 8.310 nan 0.000 0.488 233 M N 1.820 121.272 119.600 -0.247 0.000 2.255 233 M HA 0.264 4.744 4.480 0.001 0.000 0.336 233 M C -1.759 174.520 176.300 -0.035 0.000 1.135 233 M CA -2.201 53.013 55.300 -0.144 0.000 1.145 233 M CB 0.284 32.766 32.600 -0.198 0.000 1.473 233 M HN -0.159 nan 8.290 nan 0.000 0.462 234 P HA -0.153 nan 4.420 nan 0.000 0.215 234 P C 0.236 177.544 177.300 0.014 0.000 1.153 234 P CA 1.395 64.482 63.100 -0.021 0.000 0.853 234 P CB 0.158 31.828 31.700 -0.049 0.000 0.788 235 D N -2.995 117.438 120.400 0.056 0.000 2.340 235 D HA 0.018 4.659 4.640 0.001 0.000 0.217 235 D C 0.355 176.750 176.300 0.159 0.000 1.081 235 D CA -0.152 53.901 54.000 0.088 0.000 0.842 235 D CB -0.347 40.514 40.800 0.103 0.000 0.934 235 D HN 0.211 nan 8.370 nan 0.000 0.511 236 Y N 1.912 122.219 120.300 0.011 0.000 2.379 236 Y HA 0.167 4.718 4.550 0.001 0.000 0.337 236 Y C -0.052 175.590 175.900 -0.430 0.000 1.238 236 Y CA 0.119 58.175 58.100 -0.073 0.000 1.405 236 Y CB 0.557 38.984 38.460 -0.055 0.000 1.310 236 Y HN -0.371 nan 8.280 nan 0.000 0.569 237 K N 6.691 126.013 120.400 -1.798 0.000 2.482 237 K HA 0.243 4.563 4.320 0.001 0.000 0.251 237 K C -2.161 173.673 176.600 -1.277 0.000 0.936 237 K CA -1.854 53.687 56.287 -1.243 0.000 0.791 237 K CB 2.179 34.079 32.500 -1.000 0.000 1.213 237 K HN 0.348 nan 8.250 nan 0.000 0.428 238 P HA -0.205 nan 4.420 nan 0.000 0.219 238 P C 0.853 178.000 177.300 -0.255 0.000 1.146 238 P CA 1.267 64.210 63.100 -0.263 0.000 0.808 238 P CB 0.184 31.823 31.700 -0.101 0.000 0.779 239 S N -1.947 113.586 115.700 -0.279 0.000 2.603 239 S HA -0.047 4.423 4.470 0.001 0.000 0.229 239 S C 0.690 175.255 174.600 -0.059 0.000 0.972 239 S CA -0.316 57.795 58.200 -0.148 0.000 0.935 239 S CB -1.241 61.901 63.200 -0.097 0.000 0.769 239 S HN -0.174 nan 8.310 nan 0.000 0.536 240 F N 3.763 123.589 119.950 -0.206 0.000 2.612 240 F HA 0.296 4.823 4.527 0.001 0.000 0.389 240 F C -2.059 173.534 175.800 -0.346 0.000 1.055 240 F CA -2.585 55.287 58.000 -0.212 0.000 1.232 240 F CB -0.727 38.142 39.000 -0.218 0.000 1.044 240 F HN 0.093 nan 8.300 nan 0.000 0.560 241 P HA 0.056 nan 4.420 nan 0.000 0.267 241 P C -0.748 176.066 177.300 -0.810 0.000 1.205 241 P CA -0.137 62.503 63.100 -0.767 0.000 0.765 241 P CB 0.354 31.225 31.700 -1.381 0.000 0.828 242 K N 3.446 123.496 120.400 -0.584 0.000 2.231 242 K HA 0.172 4.492 4.320 0.001 0.000 0.275 242 K C -0.395 175.991 176.600 -0.357 0.000 1.105 242 K CA -0.198 55.871 56.287 -0.362 0.000 0.931 242 K CB 0.506 32.883 32.500 -0.205 0.000 1.296 242 K HN 0.491 nan 8.250 nan 0.000 0.446 243 W N 1.342 122.603 121.300 -0.066 0.000 2.376 243 W HA 0.342 5.003 4.660 0.001 0.000 0.322 243 W C 0.477 176.998 176.519 0.003 0.000 1.160 243 W CA -1.060 56.275 57.345 -0.018 0.000 1.218 243 W CB 1.091 30.560 29.460 0.014 0.000 1.205 243 W HN 0.471 nan 8.180 nan 0.000 0.559 244 A N 3.492 126.458 122.820 0.244 0.000 2.351 244 A HA 0.351 4.672 4.320 0.001 0.000 0.257 244 A C 0.382 178.078 177.584 0.188 0.000 1.087 244 A CA -0.459 51.678 52.037 0.166 0.000 0.798 244 A CB 0.336 19.407 19.000 0.119 0.000 1.033 244 A HN 0.699 nan 8.150 nan 0.000 0.488 245 R N 0.897 121.494 120.500 0.162 0.000 2.594 245 R HA 0.164 4.505 4.340 0.001 0.000 0.272 245 R C -0.413 175.974 176.300 0.145 0.000 1.074 245 R CA -0.002 56.203 56.100 0.175 0.000 1.105 245 R CB 0.332 30.738 30.300 0.177 0.000 1.008 245 R HN 0.828 nan 8.270 nan 0.000 0.472 246 Q N 1.823 121.710 119.800 0.145 0.000 2.222 246 Q HA 0.085 4.426 4.340 0.001 0.000 0.252 246 Q C -0.789 175.313 176.000 0.169 0.000 0.926 246 Q CA -0.664 55.202 55.803 0.105 0.000 0.899 246 Q CB 1.476 30.231 28.738 0.029 0.000 1.250 246 Q HN 0.558 nan 8.270 nan 0.000 0.441 247 D N 1.078 121.554 120.400 0.125 0.000 2.390 247 D HA -0.007 4.633 4.640 0.001 0.000 0.249 247 D C 0.101 176.522 176.300 0.201 0.000 1.144 247 D CA 0.047 54.141 54.000 0.158 0.000 0.880 247 D CB 0.552 41.401 40.800 0.080 0.000 1.182 247 D HN 0.382 nan 8.370 nan 0.000 0.451 248 F N 1.662 121.581 119.950 -0.053 0.000 2.699 248 F HA -0.090 4.438 4.527 0.001 0.000 0.298 248 F C 2.530 178.275 175.800 -0.092 0.000 1.154 248 F CA 0.246 58.194 58.000 -0.088 0.000 1.457 248 F CB -0.360 38.579 39.000 -0.102 0.000 1.106 248 F HN 0.295 nan 8.300 nan 0.000 0.585 249 S N -0.430 115.324 115.700 0.090 0.000 2.399 249 S HA -0.206 4.265 4.470 0.001 0.000 0.231 249 S C 2.084 176.666 174.600 -0.030 0.000 1.022 249 S CA 1.159 59.369 58.200 0.017 0.000 0.983 249 S CB -0.124 63.086 63.200 0.017 0.000 0.803 249 S HN 0.412 nan 8.310 nan 0.000 0.480 250 K N 0.968 121.346 120.400 -0.037 0.000 2.128 250 K HA 0.066 4.386 4.320 0.001 0.000 0.202 250 K C 1.898 178.410 176.600 -0.146 0.000 1.050 250 K CA 0.623 56.865 56.287 -0.074 0.000 0.966 250 K CB -0.022 32.447 32.500 -0.051 0.000 0.759 250 K HN 0.153 nan 8.250 nan 0.000 0.454 251 V N 0.757 120.541 119.914 -0.218 0.000 2.307 251 V HA -0.111 4.010 4.120 0.001 0.000 0.245 251 V C 1.042 176.915 176.094 -0.368 0.000 1.045 251 V CA 1.123 63.196 62.300 -0.379 0.000 1.024 251 V CB 0.238 31.631 31.823 -0.717 0.000 0.651 251 V HN 0.053 nan 8.190 nan 0.000 0.449 252 V N 1.017 120.738 119.914 -0.321 0.000 2.384 252 V HA 0.254 4.374 4.120 0.001 0.000 0.257 252 V C -1.788 174.202 176.094 -0.173 0.000 0.969 252 V CA -0.809 61.322 62.300 -0.281 0.000 0.910 252 V CB 0.873 32.471 31.823 -0.375 0.000 1.150 252 V HN 0.334 nan 8.190 nan 0.000 0.481 253 P HA -0.100 nan 4.420 nan 0.000 0.216 253 P C -1.259 176.000 177.300 -0.069 0.000 1.154 253 P CA 1.649 64.698 63.100 -0.085 0.000 0.865 253 P CB -0.685 30.968 31.700 -0.078 0.000 0.789 254 P HA -0.020 nan 4.420 nan 0.000 0.226 254 P C 0.306 177.587 177.300 -0.033 0.000 1.153 254 P CA 0.549 63.620 63.100 -0.049 0.000 0.777 254 P CB -0.118 31.552 31.700 -0.051 0.000 0.794 255 L N 1.273 122.457 121.223 -0.066 0.000 2.395 255 L HA 0.201 4.541 4.340 0.001 0.000 0.269 255 L C 0.514 177.382 176.870 -0.003 0.000 1.133 255 L CA -0.580 54.231 54.840 -0.048 0.000 0.812 255 L CB 0.226 42.181 42.059 -0.175 0.000 1.125 255 L HN -0.090 nan 8.230 nan 0.000 0.452 256 D N 1.968 122.401 120.400 0.056 0.000 2.398 256 D HA 0.034 4.675 4.640 0.001 0.000 0.247 256 D C 0.672 177.003 176.300 0.051 0.000 1.227 256 D CA -0.231 53.810 54.000 0.069 0.000 0.980 256 D CB 0.432 41.301 40.800 0.116 0.000 1.106 256 D HN 0.436 nan 8.370 nan 0.000 0.493 257 E N -0.144 120.089 120.200 0.055 0.000 2.085 257 E HA -0.162 4.188 4.350 0.001 0.000 0.194 257 E C 1.384 178.026 176.600 0.070 0.000 0.994 257 E CA 1.080 57.506 56.400 0.044 0.000 0.801 257 E CB -0.253 29.470 29.700 0.039 0.000 0.743 257 E HN 0.500 nan 8.360 nan 0.000 0.453 258 D N 0.066 120.550 120.400 0.139 0.000 2.104 258 D HA -0.133 4.507 4.640 0.001 0.000 0.194 258 D C 1.973 178.314 176.300 0.068 0.000 0.994 258 D CA 1.610 55.764 54.000 0.258 0.000 0.830 258 D CB -0.672 40.353 40.800 0.375 0.000 0.959 258 D HN 0.318 nan 8.370 nan 0.000 0.452 259 G N 0.481 109.227 108.800 -0.090 0.000 2.421 259 G HA2 -0.283 3.677 3.960 0.001 0.000 0.216 259 G HA3 -0.283 3.677 3.960 0.001 0.000 0.216 259 G C 1.742 176.460 174.900 -0.303 0.000 1.171 259 G CA 0.551 45.303 45.100 -0.579 0.000 0.775 259 G HN 0.227 nan 8.290 nan 0.000 0.543 260 R N 0.203 120.623 120.500 -0.134 0.000 2.096 260 R HA -0.045 4.296 4.340 0.001 0.000 0.235 260 R C 2.940 179.182 176.300 -0.097 0.000 1.127 260 R CA 1.360 57.440 56.100 -0.033 0.000 0.968 260 R CB -0.379 29.936 30.300 0.025 0.000 0.861 260 R HN 0.428 nan 8.270 nan 0.000 0.440 261 S N 0.924 116.576 115.700 -0.082 0.000 2.348 261 S HA -0.143 4.328 4.470 0.001 0.000 0.221 261 S C 1.926 176.469 174.600 -0.095 0.000 1.033 261 S CA 1.188 59.367 58.200 -0.035 0.000 1.010 261 S CB -0.252 63.051 63.200 0.171 0.000 0.891 261 S HN 0.247 nan 8.310 nan 0.000 0.442 262 L N 1.508 122.518 121.223 -0.355 0.000 1.990 262 L HA -0.024 4.316 4.340 0.001 0.000 0.213 262 L C 2.271 179.073 176.870 -0.115 0.000 1.072 262 L CA 2.087 56.624 54.840 -0.504 0.000 0.755 262 L CB -1.115 40.453 42.059 -0.819 0.000 0.889 262 L HN 0.491 nan 8.230 nan 0.000 0.432 263 L N -0.379 120.843 121.223 -0.003 0.000 2.012 263 L HA -0.203 4.137 4.340 0.001 0.000 0.210 263 L C 2.805 179.744 176.870 0.115 0.000 1.073 263 L CA 2.262 57.158 54.840 0.094 0.000 0.748 263 L CB -1.074 40.969 42.059 -0.027 0.000 0.891 263 L HN 0.650 nan 8.230 nan 0.000 0.431 264 S N -1.426 114.301 115.700 0.045 0.000 2.383 264 S HA -0.284 4.187 4.470 0.001 0.000 0.229 264 S C 1.881 176.485 174.600 0.007 0.000 1.030 264 S CA 1.467 59.605 58.200 -0.103 0.000 1.002 264 S CB -0.703 62.143 63.200 -0.591 0.000 0.829 264 S HN 0.710 nan 8.310 nan 0.000 0.467 265 Q N 0.262 120.072 119.800 0.017 0.000 2.230 265 Q HA 0.188 4.529 4.340 0.001 0.000 0.202 265 Q C 2.169 178.222 176.000 0.088 0.000 0.963 265 Q CA 1.223 57.065 55.803 0.064 0.000 0.866 265 Q CB -0.292 28.478 28.738 0.054 0.000 0.931 265 Q HN 0.656 nan 8.270 nan 0.000 0.452 266 M N -0.203 119.436 119.600 0.065 0.000 2.492 266 M HA -0.011 4.469 4.480 0.001 0.000 0.262 266 M C 0.973 177.287 176.300 0.024 0.000 1.090 266 M CA 0.948 56.288 55.300 0.066 0.000 1.110 266 M CB 0.375 33.008 32.600 0.055 0.000 1.407 266 M HN 0.123 nan 8.290 nan 0.000 0.470 267 L N -1.215 119.994 121.223 -0.023 0.000 2.965 267 L HA 0.220 4.561 4.340 0.001 0.000 0.254 267 L C 0.248 177.158 176.870 0.067 0.000 1.220 267 L CA -0.486 54.253 54.840 -0.168 0.000 1.023 267 L CB -0.547 41.295 42.059 -0.362 0.000 1.355 267 L HN 0.162 nan 8.230 nan 0.000 0.545 268 H N -0.955 118.139 119.070 0.039 0.000 3.001 268 H HA -0.067 4.489 4.556 0.001 0.000 0.334 268 H C 0.713 176.033 175.328 -0.014 0.000 1.034 268 H CA 0.698 56.749 56.048 0.006 0.000 1.420 268 H CB 0.645 30.415 29.762 0.014 0.000 1.405 268 H HN 0.024 nan 8.280 nan 0.000 0.593 269 Y N 1.502 121.564 120.300 -0.396 0.000 2.109 269 Y HA -0.152 4.398 4.550 0.001 0.000 0.285 269 Y C 1.304 176.546 175.900 -1.097 0.000 1.131 269 Y CA 1.799 59.543 58.100 -0.594 0.000 1.121 269 Y CB -0.286 37.885 38.460 -0.483 0.000 0.987 269 Y HN 0.686 nan 8.280 nan 0.000 0.495 270 D N 1.237 121.211 120.400 -0.710 0.000 2.389 270 D HA -0.019 4.622 4.640 0.001 0.000 0.263 270 D C -1.927 174.314 176.300 -0.099 0.000 1.255 270 D CA -1.522 52.140 54.000 -0.562 0.000 0.914 270 D CB 1.018 41.795 40.800 -0.039 0.000 1.116 270 D HN 0.074 nan 8.370 nan 0.000 0.502 271 P HA -0.099 nan 4.420 nan 0.000 0.220 271 P C 0.900 178.238 177.300 0.062 0.000 1.148 271 P CA 0.626 63.747 63.100 0.034 0.000 0.803 271 P CB 0.302 32.052 31.700 0.083 0.000 0.782 272 N N -0.364 118.382 118.700 0.076 0.000 2.364 272 N HA -0.119 4.621 4.740 0.001 0.000 0.183 272 N C 1.192 176.715 175.510 0.021 0.000 1.022 272 N CA 1.050 54.136 53.050 0.059 0.000 0.883 272 N CB -0.237 38.298 38.487 0.081 0.000 0.965 272 N HN 0.124 nan 8.380 nan 0.000 0.438 273 K N -0.093 120.305 120.400 -0.003 0.000 2.374 273 K HA 0.133 4.453 4.320 0.001 0.000 0.202 273 K C 0.287 176.716 176.600 -0.285 0.000 1.040 273 K CA -0.227 55.960 56.287 -0.167 0.000 1.085 273 K CB 0.889 33.220 32.500 -0.283 0.000 0.873 273 K HN 0.114 nan 8.250 nan 0.000 0.539 274 R N 1.668 122.135 120.500 -0.055 0.000 2.590 274 R HA 0.142 4.483 4.340 0.001 0.000 0.274 274 R C 0.130 176.443 176.300 0.022 0.000 1.061 274 R CA -0.098 56.024 56.100 0.037 0.000 1.081 274 R CB 0.275 30.663 30.300 0.147 0.000 0.984 274 R HN 0.063 nan 8.270 nan 0.000 0.448 275 I N 3.220 123.814 120.570 0.041 0.000 2.752 275 I HA -0.081 4.090 4.170 0.001 0.000 0.287 275 I C 0.323 176.496 176.117 0.093 0.000 1.188 275 I CA 0.496 61.832 61.300 0.060 0.000 1.427 275 I CB 0.762 38.812 38.000 0.084 0.000 1.365 275 I HN 0.832 nan 8.210 nan 0.000 0.585 276 S N 5.762 121.520 115.700 0.096 0.000 2.632 276 S HA 0.409 4.879 4.470 0.001 0.000 0.267 276 S C 1.012 175.692 174.600 0.133 0.000 1.276 276 S CA -0.183 58.092 58.200 0.124 0.000 0.998 276 S CB 1.683 64.951 63.200 0.113 0.000 0.953 276 S HN 0.806 nan 8.310 nan 0.000 0.547 277 A N 1.652 124.563 122.820 0.152 0.000 1.877 277 A HA -0.093 4.227 4.320 0.001 0.000 0.216 277 A C 2.172 179.795 177.584 0.064 0.000 1.186 277 A CA 1.790 53.879 52.037 0.086 0.000 0.620 277 A CB -1.010 18.006 19.000 0.026 0.000 0.822 277 A HN 0.958 nan 8.150 nan 0.000 0.443 278 K N -0.381 120.067 120.400 0.079 0.000 2.032 278 K HA -0.151 4.169 4.320 0.001 0.000 0.209 278 K C 2.121 178.777 176.600 0.093 0.000 1.048 278 K CA 1.391 57.719 56.287 0.069 0.000 0.927 278 K CB -0.325 32.220 32.500 0.075 0.000 0.712 278 K HN 0.389 nan 8.250 nan 0.000 0.441 279 A N 0.688 123.574 122.820 0.109 0.000 1.969 279 A HA -0.028 4.293 4.320 0.001 0.000 0.218 279 A C 2.234 179.932 177.584 0.190 0.000 1.169 279 A CA 1.604 53.718 52.037 0.128 0.000 0.635 279 A CB -0.558 18.506 19.000 0.108 0.000 0.810 279 A HN 0.475 nan 8.150 nan 0.000 0.445 280 A N -0.073 122.865 122.820 0.197 0.000 1.930 280 A HA -0.001 4.320 4.320 0.001 0.000 0.217 280 A C 2.055 179.897 177.584 0.430 0.000 1.175 280 A CA 1.327 53.539 52.037 0.291 0.000 0.627 280 A CB -0.579 18.556 19.000 0.224 0.000 0.815 280 A HN 0.465 nan 8.150 nan 0.000 0.443 281 L N -0.907 120.454 121.223 0.231 0.000 2.265 281 L HA -0.168 4.172 4.340 0.001 0.000 0.215 281 L C 2.664 179.752 176.870 0.363 0.000 1.117 281 L CA 0.893 55.838 54.840 0.176 0.000 0.782 281 L CB -0.329 41.700 42.059 -0.049 0.000 0.914 281 L HN 0.438 nan 8.230 nan 0.000 0.441 282 A N -2.333 120.668 122.820 0.302 0.000 2.251 282 A HA -0.042 4.278 4.320 0.001 0.000 0.209 282 A C 0.935 178.686 177.584 0.277 0.000 1.187 282 A CA -0.129 52.059 52.037 0.251 0.000 0.823 282 A CB -0.542 18.553 19.000 0.158 0.000 0.846 282 A HN 0.296 nan 8.150 nan 0.000 0.486 283 H N 0.755 120.005 119.070 0.300 0.000 2.848 283 H HA 0.102 4.658 4.556 0.001 0.000 0.341 283 H C -1.718 173.722 175.328 0.187 0.000 1.060 283 H CA -1.221 54.958 56.048 0.218 0.000 1.444 283 H CB 1.180 31.063 29.762 0.202 0.000 1.446 283 H HN 0.014 nan 8.280 nan 0.000 0.583 284 P HA -0.197 nan 4.420 nan 0.000 0.218 284 P C 1.441 178.848 177.300 0.178 0.000 1.146 284 P CA 0.882 64.011 63.100 0.049 0.000 0.813 284 P CB -0.225 31.435 31.700 -0.068 0.000 0.778 285 F N -0.310 119.769 119.950 0.214 0.000 2.184 285 F HA -0.194 4.333 4.527 0.001 0.000 0.301 285 F C 1.417 177.046 175.800 -0.285 0.000 1.076 285 F CA 1.479 59.405 58.000 -0.124 0.000 1.295 285 F CB -0.700 38.050 39.000 -0.417 0.000 1.026 285 F HN -0.171 nan 8.300 nan 0.000 0.494 286 F N 0.851 120.804 119.950 0.004 0.000 2.732 286 F HA 0.075 4.602 4.527 0.001 0.000 0.303 286 F C 2.274 177.931 175.800 -0.239 0.000 1.110 286 F CA 0.325 58.189 58.000 -0.226 0.000 1.355 286 F CB -1.214 37.751 39.000 -0.058 0.000 1.081 286 F HN 0.169 nan 8.300 nan 0.000 0.565 287 Q N 0.880 120.673 119.800 -0.013 0.000 2.112 287 Q HA -0.237 4.103 4.340 0.001 0.000 0.206 287 Q C 0.416 176.362 176.000 -0.090 0.000 0.987 287 Q CA 2.146 57.931 55.803 -0.029 0.000 0.858 287 Q CB -0.739 27.989 28.738 -0.017 0.000 0.905 287 Q HN 0.423 nan 8.270 nan 0.000 0.420 288 D N 0.631 120.948 120.400 -0.138 0.000 2.525 288 D HA 0.128 4.768 4.640 0.001 0.000 0.229 288 D C -0.008 176.181 176.300 -0.186 0.000 1.202 288 D CA -0.512 53.403 54.000 -0.141 0.000 0.828 288 D CB 0.254 40.982 40.800 -0.120 0.000 1.008 288 D HN 0.122 nan 8.370 nan 0.000 0.493 289 V N 1.381 121.146 119.914 -0.249 0.000 2.655 289 V HA 0.325 4.445 4.120 0.001 0.000 0.300 289 V C 0.500 176.453 176.094 -0.236 0.000 1.044 289 V CA 0.651 62.771 62.300 -0.300 0.000 1.095 289 V CB 0.764 32.241 31.823 -0.576 0.000 0.952 289 V HN 0.598 nan 8.190 nan 0.000 0.485 290 T N 3.437 117.890 114.554 -0.168 0.000 2.762 290 T HA 0.487 4.838 4.350 0.001 0.000 0.272 290 T C -0.354 174.297 174.700 -0.082 0.000 0.982 290 T CA -0.826 61.206 62.100 -0.113 0.000 1.013 290 T CB 1.518 70.333 68.868 -0.088 0.000 1.309 290 T HN 0.604 nan 8.240 nan 0.000 0.572 291 K N 2.038 122.406 120.400 -0.054 0.000 2.606 291 K HA 0.382 4.703 4.320 0.001 0.000 0.196 291 K C -2.632 173.942 176.600 -0.043 0.000 1.048 291 K CA -1.731 54.538 56.287 -0.031 0.000 1.017 291 K CB 0.322 32.819 32.500 -0.005 0.000 1.413 291 K HN 0.426 nan 8.250 nan 0.000 0.568 292 P HA 0.087 nan 4.420 nan 0.000 0.274 292 P C -0.611 176.647 177.300 -0.071 0.000 1.231 292 P CA -0.597 62.462 63.100 -0.069 0.000 0.790 292 P CB 1.007 32.660 31.700 -0.079 0.000 0.951 293 V N 4.568 124.449 119.914 -0.056 0.000 2.432 293 V HA 0.248 4.368 4.120 0.001 0.000 0.275 293 V C -1.590 174.482 176.094 -0.038 0.000 1.043 293 V CA -1.303 60.967 62.300 -0.050 0.000 0.925 293 V CB 0.683 32.476 31.823 -0.050 0.000 0.985 293 V HN 0.681 nan 8.190 nan 0.000 0.466 294 P HA 0.099 nan 4.420 nan 0.000 0.272 294 P C -0.657 176.744 177.300 0.169 0.000 1.230 294 P CA -0.358 62.780 63.100 0.062 0.000 0.788 294 P CB 0.500 32.105 31.700 -0.158 0.000 0.949 295 H N 1.626 120.849 119.070 0.255 0.000 2.742 295 H HA 0.500 5.056 4.556 0.001 0.000 0.302 295 H C -0.179 175.293 175.328 0.240 0.000 1.069 295 H CA 0.217 56.379 56.048 0.188 0.000 1.446 295 H CB -0.201 29.645 29.762 0.139 0.000 1.462 295 H HN 0.314 nan 8.280 nan 0.000 0.499 296 L N 0.000 121.486 121.223 0.438 0.000 2.949 296 L HA 0.000 4.340 4.340 0.001 0.000 0.249 296 L CA 0.000 55.019 54.840 0.299 0.000 0.813 296 L CB 0.000 42.166 42.059 0.177 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502