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 3fku_1_S DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVXXXXXXXX XXXXXXXXIQ PGLTQPPSVS DATA SEQUENCE KGLRQTATLT cTGNSNNVGN QGAAWLQQHQ GHPPKLLSYR NNDRPSGISE DATA SEQUENCE RFSASRSGNT ASLTITGLQP EDEADYYcST WDSSLSAVVF GGGTKLTVL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.913 176.000 -0.145 0.000 1.003 1 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 1 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 2 V N 1.332 121.084 119.914 -0.271 0.000 3.367 2 V HA 0.295 4.415 4.120 0.000 0.000 0.304 2 V C -0.133 175.844 176.094 -0.195 0.000 1.131 2 V CA 0.295 62.423 62.300 -0.287 0.000 1.233 2 V CB 0.694 32.208 31.823 -0.515 0.000 1.021 2 V HN 0.161 nan 8.190 nan 0.000 0.497 3 Q N 2.460 122.184 119.800 -0.127 0.000 2.526 3 Q HA 0.482 4.822 4.340 0.000 0.000 0.238 3 Q C -1.294 174.678 176.000 -0.047 0.000 0.866 3 Q CA -0.200 55.562 55.803 -0.069 0.000 0.801 3 Q CB 1.686 30.394 28.738 -0.050 0.000 1.380 3 Q HN 0.872 nan 8.270 nan 0.000 0.446 4 L N 2.538 123.748 121.223 -0.023 0.000 2.281 4 L HA 0.514 4.854 4.340 0.000 0.000 0.285 4 L C 0.267 177.140 176.870 0.005 0.000 1.074 4 L CA -0.877 53.956 54.840 -0.013 0.000 0.817 4 L CB 0.927 42.983 42.059 -0.005 0.000 1.168 4 L HN 0.254 nan 8.230 nan 0.000 0.434 5 V N 1.017 120.927 119.914 -0.008 0.000 2.407 5 V HA 0.512 4.632 4.120 0.000 0.000 0.291 5 V C -0.347 175.757 176.094 0.016 0.000 1.018 5 V CA -0.827 61.479 62.300 0.010 0.000 0.842 5 V CB 1.135 32.957 31.823 -0.003 0.000 0.996 5 V HN 0.774 nan 8.190 nan 0.000 0.426 6 Q N 2.336 122.168 119.800 0.054 0.000 2.180 6 Q HA 0.621 4.961 4.340 0.000 0.000 0.241 6 Q C 0.382 176.428 176.000 0.077 0.000 0.970 6 Q CA -0.549 55.309 55.803 0.091 0.000 0.919 6 Q CB 1.769 30.599 28.738 0.153 0.000 1.222 6 Q HN 0.871 nan 8.270 nan 0.000 0.482 7 S N -0.814 114.938 115.700 0.087 0.000 2.607 7 S HA 0.507 4.977 4.470 0.000 0.000 0.272 7 S C 0.298 174.924 174.600 0.044 0.000 1.166 7 S CA -0.125 58.106 58.200 0.050 0.000 1.021 7 S CB 0.209 63.432 63.200 0.040 0.000 1.113 7 S HN 0.660 nan 8.310 nan 0.000 0.531 8 G N -0.298 108.518 108.800 0.026 0.000 2.684 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.255 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.255 8 G C -0.302 174.606 174.900 0.014 0.000 1.219 8 G CA -0.026 45.085 45.100 0.019 0.000 0.901 8 G HN 0.983 nan 8.290 nan 0.000 0.548 9 A N 0.511 123.337 122.820 0.011 0.000 2.910 9 A HA 0.449 4.769 4.320 0.000 0.000 0.316 9 A C 0.471 178.052 177.584 -0.005 0.000 1.493 9 A CA -0.364 51.678 52.037 0.007 0.000 1.150 9 A CB -0.204 18.803 19.000 0.012 0.000 1.159 9 A HN 0.625 nan 8.150 nan 0.000 0.526 10 E N 0.265 120.454 120.200 -0.018 0.000 2.366 10 E HA 0.415 4.765 4.350 0.000 0.000 0.266 10 E C -0.909 175.674 176.600 -0.028 0.000 1.051 10 E CA -0.122 56.261 56.400 -0.028 0.000 0.884 10 E CB 1.514 31.186 29.700 -0.047 0.000 1.006 10 E HN 0.316 nan 8.360 nan 0.000 0.417 11 V N 3.755 123.655 119.914 -0.023 0.000 2.524 11 V HA 0.282 4.402 4.120 0.000 0.000 0.297 11 V C -0.261 175.819 176.094 -0.023 0.000 1.035 11 V CA -0.677 61.611 62.300 -0.020 0.000 0.867 11 V CB 1.462 33.279 31.823 -0.010 0.000 1.004 11 V HN 0.607 nan 8.190 nan 0.000 0.426 12 K N 2.575 122.958 120.400 -0.028 0.000 2.208 12 K HA 0.696 5.016 4.320 0.000 0.000 0.241 12 K C -0.874 175.712 176.600 -0.023 0.000 1.087 12 K CA -1.143 55.127 56.287 -0.030 0.000 0.883 12 K CB 2.265 34.739 32.500 -0.043 0.000 1.360 12 K HN 0.410 nan 8.250 nan 0.000 0.496 13 K N 1.050 121.436 120.400 -0.024 0.000 2.123 13 K HA 0.386 4.706 4.320 0.000 0.000 0.248 13 K C -2.593 173.995 176.600 -0.020 0.000 0.969 13 K CA -2.173 54.102 56.287 -0.019 0.000 0.882 13 K CB 1.164 33.653 32.500 -0.017 0.000 1.080 13 K HN 0.170 nan 8.250 nan 0.000 0.441 14 P HA 0.096 nan 4.420 nan 0.000 0.271 14 P C 0.074 177.364 177.300 -0.018 0.000 1.218 14 P CA 0.417 63.508 63.100 -0.015 0.000 0.780 14 P CB 0.805 32.500 31.700 -0.009 0.000 0.901 15 G N 0.845 109.632 108.800 -0.020 0.000 2.253 15 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 15 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 15 G C 0.595 175.477 174.900 -0.031 0.000 0.998 15 G CA 0.375 45.461 45.100 -0.023 0.000 0.621 15 G HN 0.584 nan 8.290 nan 0.000 0.524 16 S N -0.185 115.494 115.700 -0.035 0.000 2.625 16 S HA 0.628 5.098 4.470 0.000 0.000 0.258 16 S C 0.556 175.122 174.600 -0.057 0.000 1.256 16 S CA 0.522 58.696 58.200 -0.043 0.000 0.983 16 S CB 1.257 64.430 63.200 -0.044 0.000 1.032 16 S HN 1.719 nan 8.310 nan 0.000 0.572 17 S N -0.080 115.579 115.700 -0.067 0.000 2.673 17 S HA 0.429 4.899 4.470 0.000 0.000 0.256 17 S C -0.528 174.010 174.600 -0.104 0.000 1.141 17 S CA -1.031 57.116 58.200 -0.088 0.000 1.109 17 S CB 0.047 63.200 63.200 -0.079 0.000 1.101 17 S HN 0.753 nan 8.310 nan 0.000 0.471 18 V N 0.442 120.273 119.914 -0.139 0.000 2.811 18 V HA 0.559 4.679 4.120 0.000 0.000 0.302 18 V C 0.149 176.136 176.094 -0.177 0.000 1.063 18 V CA -0.307 61.897 62.300 -0.161 0.000 1.088 18 V CB 0.780 32.469 31.823 -0.223 0.000 0.982 18 V HN 0.961 nan 8.190 nan 0.000 0.485 19 K N 3.305 123.621 120.400 -0.140 0.000 2.483 19 K HA 0.651 4.971 4.320 0.000 0.000 0.256 19 K C -1.332 175.193 176.600 -0.125 0.000 0.961 19 K CA -0.608 55.603 56.287 -0.127 0.000 0.873 19 K CB 1.786 34.263 32.500 -0.038 0.000 1.107 19 K HN 0.753 nan 8.250 nan 0.000 0.432 20 V N 2.735 122.503 119.914 -0.244 0.000 2.539 20 V HA 0.400 4.520 4.120 0.000 0.000 0.292 20 V C -0.112 175.940 176.094 -0.070 0.000 1.045 20 V CA -0.696 61.491 62.300 -0.188 0.000 0.945 20 V CB 1.536 33.166 31.823 -0.321 0.000 0.993 20 V HN 0.899 nan 8.190 nan 0.000 0.464 21 S N 2.474 118.223 115.700 0.081 0.000 2.513 21 S HA 0.585 5.055 4.470 0.000 0.000 0.299 21 S C -0.740 173.981 174.600 0.201 0.000 1.087 21 S CA -0.732 57.492 58.200 0.040 0.000 1.012 21 S CB 1.526 64.611 63.200 -0.192 0.000 1.044 21 S HN 0.980 nan 8.310 nan 0.000 0.485 22 c N 3.562 122.273 118.600 0.186 0.000 2.316 22 c HA 0.745 5.315 4.570 0.000 0.000 0.324 22 c C -0.144 173.912 174.090 -0.057 0.000 1.226 22 c CA -0.041 56.307 56.329 0.031 0.000 1.450 22 c CB -0.337 42.055 42.510 -0.197 0.000 2.123 22 c HN 0.947 nan 8.230 nan 0.000 0.454 23 T N 4.605 119.111 114.554 -0.081 0.000 2.749 23 T HA 0.358 4.708 4.350 0.000 0.000 0.287 23 T C 0.108 174.733 174.700 -0.126 0.000 0.970 23 T CA 0.126 62.140 62.100 -0.144 0.000 0.980 23 T CB 1.322 70.105 68.868 -0.141 0.000 0.924 23 T HN 0.801 nan 8.240 nan 0.000 0.456 24 S N 1.873 117.460 115.700 -0.188 0.000 2.584 24 S HA 0.220 4.690 4.470 0.000 0.000 0.273 24 S C 1.764 176.294 174.600 -0.117 0.000 1.311 24 S CA -0.437 57.708 58.200 -0.093 0.000 1.034 24 S CB 1.010 64.251 63.200 0.069 0.000 0.939 24 S HN 0.751 nan 8.310 nan 0.000 0.513 25 S N 2.300 117.961 115.700 -0.064 0.000 2.348 25 S HA -0.089 4.381 4.470 0.000 0.000 0.221 25 S C 0.612 175.183 174.600 -0.048 0.000 1.033 25 S CA 1.401 59.564 58.200 -0.062 0.000 1.010 25 S CB -0.580 62.582 63.200 -0.064 0.000 0.891 25 S HN 0.874 nan 8.310 nan 0.000 0.442 26 E N -0.240 119.952 120.200 -0.013 0.000 2.235 26 E HA 0.440 4.790 4.350 0.000 0.000 0.265 26 E C 1.021 177.667 176.600 0.076 0.000 0.940 26 E CA -0.695 55.716 56.400 0.018 0.000 0.819 26 E CB 1.504 31.210 29.700 0.010 0.000 1.206 26 E HN 0.003 nan 8.360 nan 0.000 0.409 27 V N 1.051 121.007 119.914 0.069 0.000 2.324 27 V HA -0.237 3.883 4.120 0.000 0.000 0.250 27 V C 1.591 177.783 176.094 0.164 0.000 1.060 27 V CA 2.308 64.663 62.300 0.092 0.000 1.042 27 V CB -1.185 30.676 31.823 0.064 0.000 0.650 27 V HN 0.908 nan 8.190 nan 0.000 0.450 28 T N -1.916 112.751 114.554 0.188 0.000 4.475 28 T HA 0.153 4.503 4.350 0.000 0.000 0.254 28 T C 0.416 175.358 174.700 0.405 0.000 1.160 28 T CA -0.042 62.218 62.100 0.268 0.000 1.091 28 T CB -0.352 68.710 68.868 0.322 0.000 1.377 28 T HN 0.343 nan 8.240 nan 0.000 1.057 29 F N 2.088 122.140 119.950 0.170 0.000 2.298 29 F HA 0.187 4.714 4.527 0.000 0.000 0.282 29 F C 2.177 178.079 175.800 0.170 0.000 1.045 29 F CA 0.192 58.292 58.000 0.167 0.000 1.280 29 F CB -0.493 38.558 39.000 0.085 0.000 1.114 29 F HN 0.339 nan 8.300 nan 0.000 0.546 30 S N 0.538 116.204 115.700 -0.056 0.000 2.407 30 S HA -0.227 4.243 4.470 0.000 0.000 0.235 30 S C 1.946 176.421 174.600 -0.209 0.000 1.036 30 S CA 1.646 59.721 58.200 -0.209 0.000 1.013 30 S CB -0.899 62.259 63.200 -0.070 0.000 0.820 30 S HN 0.577 nan 8.310 nan 0.000 0.476 31 S N 0.097 115.689 115.700 -0.180 0.000 2.555 31 S HA 0.155 4.625 4.470 0.000 0.000 0.230 31 S C 0.127 174.376 174.600 -0.586 0.000 0.978 31 S CA 0.209 58.174 58.200 -0.392 0.000 0.934 31 S CB -0.310 62.562 63.200 -0.548 0.000 0.766 31 S HN 0.372 nan 8.310 nan 0.000 0.533 32 F N 1.523 121.417 119.950 -0.093 0.000 2.518 32 F HA 0.652 5.179 4.527 0.000 0.000 0.323 32 F C 0.326 176.049 175.800 -0.129 0.000 1.129 32 F CA -1.295 56.662 58.000 -0.072 0.000 0.920 32 F CB 1.322 40.298 39.000 -0.039 0.000 1.160 32 F HN 0.027 nan 8.300 nan 0.000 0.440 33 A N 4.884 127.748 122.820 0.074 0.000 2.488 33 A HA 0.493 4.813 4.320 0.000 0.000 0.249 33 A C -0.228 177.379 177.584 0.039 0.000 1.083 33 A CA -0.088 51.956 52.037 0.011 0.000 0.768 33 A CB -0.036 18.947 19.000 -0.029 0.000 1.017 33 A HN 0.756 nan 8.150 nan 0.000 0.496 34 I N 2.097 122.679 120.570 0.020 0.000 2.359 34 I HA 0.295 4.465 4.170 0.000 0.000 0.294 34 I C 0.080 176.230 176.117 0.056 0.000 0.987 34 I CA -0.006 61.295 61.300 0.002 0.000 1.225 34 I CB 1.869 39.858 38.000 -0.018 0.000 1.366 34 I HN 0.566 nan 8.210 nan 0.000 0.466 35 S N 4.867 120.576 115.700 0.015 0.000 2.532 35 S HA 0.436 4.906 4.470 0.000 0.000 0.299 35 S C -1.265 173.275 174.600 -0.100 0.000 1.105 35 S CA -0.574 57.745 58.200 0.197 0.000 1.018 35 S CB 1.158 64.711 63.200 0.589 0.000 1.021 35 S HN 0.354 nan 8.310 nan 0.000 0.483 36 W N 2.068 123.414 121.300 0.077 0.000 2.365 36 W HA 0.625 5.285 4.660 0.000 0.000 0.316 36 W C -0.558 175.947 176.519 -0.023 0.000 1.164 36 W CA -0.414 56.934 57.345 0.006 0.000 1.204 36 W CB 0.983 30.436 29.460 -0.010 0.000 1.213 36 W HN 0.268 nan 8.180 nan 0.000 0.539 37 V N 4.649 124.685 119.914 0.205 0.000 2.577 37 V HA 0.326 4.446 4.120 0.000 0.000 0.294 37 V C -0.124 176.005 176.094 0.059 0.000 1.052 37 V CA -1.288 61.087 62.300 0.124 0.000 0.891 37 V CB 1.160 33.022 31.823 0.065 0.000 1.017 37 V HN 0.604 nan 8.190 nan 0.000 0.436 38 R N 3.636 124.040 120.500 -0.159 0.000 2.549 38 R HA 0.785 5.125 4.340 0.000 0.000 0.267 38 R C -0.547 175.561 176.300 -0.319 0.000 1.045 38 R CA -0.732 55.070 56.100 -0.497 0.000 1.115 38 R CB 1.673 31.311 30.300 -1.102 0.000 1.121 38 R HN 0.638 nan 8.270 nan 0.000 0.543 39 Q N 1.492 121.085 119.800 -0.345 0.000 2.295 39 Q HA 0.398 4.739 4.340 0.000 0.000 0.259 39 Q C -1.581 174.321 176.000 -0.163 0.000 0.966 39 Q CA -0.581 55.109 55.803 -0.189 0.000 0.763 39 Q CB 2.071 30.761 28.738 -0.081 0.000 1.283 39 Q HN 0.857 nan 8.270 nan 0.000 0.445 40 A N 5.143 127.900 122.820 -0.105 0.000 2.454 40 A HA 0.412 4.732 4.320 0.000 0.000 0.260 40 A C -2.244 175.325 177.584 -0.025 0.000 1.106 40 A CA -1.120 50.886 52.037 -0.052 0.000 0.780 40 A CB -0.168 18.822 19.000 -0.016 0.000 1.044 40 A HN 0.598 nan 8.150 nan 0.000 0.498 41 P HA 0.217 nan 4.420 nan 0.000 0.258 41 P C 1.074 178.378 177.300 0.006 0.000 1.214 41 P CA 1.780 64.877 63.100 -0.005 0.000 0.872 41 P CB 0.272 31.971 31.700 -0.001 0.000 0.890 42 G N 2.699 111.506 108.800 0.012 0.000 2.612 42 G HA2 -0.168 3.792 3.960 0.000 0.000 0.200 42 G HA3 -0.168 3.792 3.960 0.000 0.000 0.200 42 G C 0.168 175.086 174.900 0.030 0.000 1.053 42 G CA -0.426 44.685 45.100 0.019 0.000 0.707 42 G HN 0.487 nan 8.290 nan 0.000 0.497 43 Q N 0.495 120.312 119.800 0.029 0.000 2.173 43 Q HA 0.646 4.986 4.340 0.000 0.000 0.186 43 Q C 1.262 177.302 176.000 0.067 0.000 1.018 43 Q CA 0.157 55.988 55.803 0.046 0.000 1.064 43 Q CB 0.480 29.240 28.738 0.037 0.000 1.130 43 Q HN 0.541 nan 8.270 nan 0.000 0.553 44 G N -0.577 108.281 108.800 0.097 0.000 2.783 44 G HA2 0.493 4.453 3.960 0.000 0.000 0.182 44 G HA3 0.493 4.453 3.960 0.000 0.000 0.182 44 G C -0.791 174.054 174.900 -0.092 0.000 1.516 44 G CA -0.574 44.615 45.100 0.149 0.000 1.079 44 G HN 0.325 nan 8.290 nan 0.000 0.573 45 L N -0.600 120.460 121.223 -0.271 0.000 2.333 45 L HA 0.668 5.008 4.340 0.000 0.000 0.269 45 L C -0.406 176.222 176.870 -0.403 0.000 1.010 45 L CA -0.596 53.913 54.840 -0.551 0.000 0.818 45 L CB 2.195 43.534 42.059 -1.200 0.000 1.306 45 L HN 0.520 nan 8.230 nan 0.000 0.430 46 E N 0.736 120.790 120.200 -0.243 0.000 2.304 46 E HA 0.179 4.529 4.350 0.000 0.000 0.277 46 E C -2.033 174.729 176.600 0.271 0.000 0.898 46 E CA -0.693 55.780 56.400 0.122 0.000 0.764 46 E CB 1.992 31.792 29.700 0.167 0.000 1.216 46 E HN 0.484 nan 8.360 nan 0.000 0.419 47 W N 6.329 127.853 121.300 0.374 0.000 2.322 47 W HA 0.239 4.899 4.660 0.000 0.000 0.307 47 W C -0.486 176.160 176.519 0.211 0.000 1.220 47 W CA -0.294 57.236 57.345 0.308 0.000 1.210 47 W CB 0.614 30.306 29.460 0.386 0.000 1.223 47 W HN 0.670 nan 8.180 nan 0.000 0.511 48 L N 4.939 125.879 121.223 -0.471 0.000 2.116 48 L HA 0.529 4.869 4.340 0.000 0.000 0.200 48 L C 1.433 177.735 176.870 -0.948 0.000 1.084 48 L CA 1.489 55.914 54.840 -0.692 0.000 0.766 48 L CB -1.278 40.378 42.059 -0.671 0.000 0.930 48 L HN 0.565 nan 8.230 nan 0.000 0.453 49 G N -2.518 105.555 108.800 -1.212 0.000 2.550 49 G HA2 0.574 4.534 3.960 0.000 0.000 0.293 49 G HA3 0.574 4.534 3.960 0.000 0.000 0.293 49 G C -1.527 173.242 174.900 -0.219 0.000 1.402 49 G CA -0.056 44.391 45.100 -1.089 0.000 0.784 49 G HN 0.308 nan 8.290 nan 0.000 0.482 50 G N -1.036 107.910 108.800 0.245 0.000 2.733 50 G HA2 0.648 4.608 3.960 0.000 0.000 0.297 50 G HA3 0.648 4.608 3.960 0.000 0.000 0.297 50 G C -1.684 173.340 174.900 0.206 0.000 1.422 50 G CA -0.479 44.880 45.100 0.431 0.000 0.942 50 G HN 1.045 nan 8.290 nan 0.000 0.510 51 I N 0.779 121.444 120.570 0.159 0.000 2.569 51 I HA 0.687 4.857 4.170 0.000 0.000 0.296 51 I C 0.070 176.216 176.117 0.048 0.000 1.028 51 I CA -0.830 60.524 61.300 0.091 0.000 1.082 51 I CB 2.247 40.325 38.000 0.131 0.000 1.264 51 I HN 0.474 nan 8.210 nan 0.000 0.429 52 S N 7.638 123.357 115.700 0.032 0.000 2.422 52 S HA 0.402 4.872 4.470 0.000 0.000 0.283 52 S C -1.841 172.785 174.600 0.044 0.000 1.163 52 S CA -1.316 56.909 58.200 0.042 0.000 1.054 52 S CB 0.804 64.080 63.200 0.127 0.000 0.967 52 S HN 0.517 nan 8.310 nan 0.000 0.499 53 P HA 0.014 nan 4.420 nan 0.000 0.229 53 P C 1.277 178.530 177.300 -0.078 0.000 1.160 53 P CA 0.464 63.505 63.100 -0.098 0.000 0.777 53 P CB 0.083 31.521 31.700 -0.437 0.000 0.814 54 M N -1.512 118.017 119.600 -0.118 0.000 2.081 54 M HA -0.027 4.453 4.480 0.000 0.000 0.261 54 M C 1.267 177.372 176.300 -0.325 0.000 1.075 54 M CA 2.139 57.273 55.300 -0.278 0.000 1.133 54 M CB -0.398 31.927 32.600 -0.459 0.000 1.330 54 M HN -0.254 nan 8.290 nan 0.000 0.414 55 F N -0.089 119.895 119.950 0.055 0.000 2.698 55 F HA 0.368 4.895 4.527 0.000 0.000 0.295 55 F C 1.763 177.592 175.800 0.048 0.000 1.124 55 F CA 0.672 58.706 58.000 0.057 0.000 1.426 55 F CB -0.234 38.817 39.000 0.085 0.000 1.120 55 F HN 0.444 nan 8.300 nan 0.000 0.583 56 G N 0.316 109.230 108.800 0.189 0.000 2.162 56 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 56 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 56 G C 0.579 175.556 174.900 0.130 0.000 0.976 56 G CA 0.490 45.674 45.100 0.140 0.000 0.655 56 G HN 0.412 nan 8.290 nan 0.000 0.533 57 T N 2.901 117.537 114.554 0.136 0.000 2.775 57 T HA 0.544 4.894 4.350 0.000 0.000 0.287 57 T C -1.907 172.807 174.700 0.024 0.000 0.909 57 T CA -0.780 61.363 62.100 0.072 0.000 1.081 57 T CB 1.031 69.922 68.868 0.038 0.000 0.891 57 T HN 0.274 nan 8.240 nan 0.000 0.544 58 P HA 0.512 nan 4.420 nan 0.000 0.293 58 P C -1.193 175.923 177.300 -0.308 0.000 1.291 58 P CA -0.959 62.054 63.100 -0.145 0.000 0.867 58 P CB 1.098 32.709 31.700 -0.150 0.000 1.074 59 N N 1.005 119.506 118.700 -0.332 0.000 2.269 59 N HA 0.499 5.239 4.740 0.000 0.000 0.304 59 N C -1.053 174.150 175.510 -0.512 0.000 1.072 59 N CA -0.373 52.565 53.050 -0.187 0.000 0.802 59 N CB 1.085 39.778 38.487 0.343 0.000 1.348 59 N HN 0.361 nan 8.380 nan 0.000 0.484 60 Y N -0.385 119.978 120.300 0.104 0.000 2.570 60 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 60 Y C 0.210 176.129 175.900 0.031 0.000 1.014 60 Y CA -1.540 56.505 58.100 -0.091 0.000 1.063 60 Y CB 1.412 39.864 38.460 -0.014 0.000 1.272 60 Y HN 0.510 nan 8.280 nan 0.000 0.477 61 A N 1.212 124.127 122.820 0.158 0.000 2.371 61 A HA 0.171 4.491 4.320 0.000 0.000 0.257 61 A C 0.826 178.534 177.584 0.208 0.000 1.089 61 A CA -0.464 51.729 52.037 0.260 0.000 0.794 61 A CB 0.507 19.714 19.000 0.345 0.000 1.029 61 A HN 1.015 nan 8.150 nan 0.000 0.488 62 Q N 0.857 120.734 119.800 0.128 0.000 2.152 62 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 62 Q C 1.818 177.810 176.000 -0.013 0.000 0.985 62 Q CA 2.025 57.866 55.803 0.062 0.000 0.863 62 Q CB -0.202 28.555 28.738 0.033 0.000 0.904 62 Q HN 0.853 nan 8.270 nan 0.000 0.422 63 K N 0.286 120.632 120.400 -0.090 0.000 2.152 63 K HA -0.156 4.164 4.320 0.000 0.000 0.206 63 K C 0.587 176.858 176.600 -0.547 0.000 1.048 63 K CA 1.213 57.280 56.287 -0.367 0.000 0.933 63 K CB 0.093 32.245 32.500 -0.580 0.000 0.721 63 K HN 0.136 nan 8.250 nan 0.000 0.447 64 F N 0.106 120.047 119.950 -0.016 0.000 2.683 64 F HA 0.192 4.719 4.527 0.000 0.000 0.306 64 F C 1.667 177.393 175.800 -0.124 0.000 1.102 64 F CA -0.630 57.332 58.000 -0.063 0.000 1.244 64 F CB 0.266 39.226 39.000 -0.066 0.000 1.029 64 F HN -0.006 nan 8.300 nan 0.000 0.545 65 Q N 1.704 121.530 119.800 0.043 0.000 2.047 65 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 65 Q C 2.276 178.185 176.000 -0.150 0.000 1.005 65 Q CA 2.623 58.426 55.803 -0.000 0.000 0.866 65 Q CB -0.900 27.862 28.738 0.040 0.000 0.938 65 Q HN 0.405 nan 8.270 nan 0.000 0.414 66 G N -1.033 107.705 108.800 -0.103 0.000 2.662 66 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 66 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 66 G C 1.233 176.050 174.900 -0.138 0.000 1.141 66 G CA 0.182 45.209 45.100 -0.122 0.000 0.797 66 G HN 0.310 nan 8.290 nan 0.000 0.531 67 R N -0.368 120.073 120.500 -0.099 0.000 2.189 67 R HA 0.099 4.439 4.340 0.000 0.000 0.218 67 R C -0.112 176.122 176.300 -0.109 0.000 1.074 67 R CA 0.372 56.432 56.100 -0.066 0.000 0.991 67 R CB 0.125 30.431 30.300 0.009 0.000 0.883 67 R HN 0.221 nan 8.270 nan 0.000 0.457 68 V N 1.741 121.538 119.914 -0.196 0.000 2.407 68 V HA 0.193 4.313 4.120 0.000 0.000 0.291 68 V C -0.295 175.570 176.094 -0.382 0.000 1.018 68 V CA -0.703 61.445 62.300 -0.252 0.000 0.842 68 V CB 1.828 33.515 31.823 -0.228 0.000 0.996 68 V HN 0.045 nan 8.190 nan 0.000 0.426 69 T N 6.218 120.644 114.554 -0.213 0.000 2.743 69 T HA 0.700 5.050 4.350 0.000 0.000 0.292 69 T C -0.310 174.406 174.700 0.027 0.000 0.972 69 T CA -0.134 61.909 62.100 -0.096 0.000 0.967 69 T CB 0.820 69.653 68.868 -0.057 0.000 0.926 69 T HN 0.663 nan 8.240 nan 0.000 0.459 70 I N 1.223 121.930 120.570 0.227 0.000 2.498 70 I HA 0.855 5.025 4.170 0.000 0.000 0.290 70 I C -0.205 176.076 176.117 0.274 0.000 1.032 70 I CA -0.426 61.013 61.300 0.232 0.000 1.073 70 I CB 2.214 40.373 38.000 0.265 0.000 1.251 70 I HN 0.680 nan 8.210 nan 0.000 0.426 71 T N 2.535 117.265 114.554 0.292 0.000 2.816 71 T HA 0.928 5.278 4.350 0.000 0.000 0.299 71 T C -0.884 174.049 174.700 0.389 0.000 1.230 71 T CA -0.509 61.755 62.100 0.274 0.000 1.007 71 T CB 1.421 70.398 68.868 0.181 0.000 1.289 71 T HN 1.370 nan 8.240 nan 0.000 0.508 72 A N 1.304 124.327 122.820 0.340 0.000 2.414 72 A HA 0.618 4.938 4.320 0.000 0.000 0.286 72 A C -0.736 177.072 177.584 0.374 0.000 1.073 72 A CA -0.693 51.600 52.037 0.426 0.000 0.727 72 A CB 1.093 20.308 19.000 0.357 0.000 1.215 72 A HN 0.914 nan 8.150 nan 0.000 0.430 73 D N 1.957 122.622 120.400 0.440 0.000 2.389 73 D HA 0.100 4.740 4.640 0.000 0.000 0.247 73 D C 0.693 177.181 176.300 0.314 0.000 1.128 73 D CA 0.363 54.549 54.000 0.310 0.000 0.884 73 D CB 1.100 42.101 40.800 0.335 0.000 1.194 73 D HN 0.616 nan 8.370 nan 0.000 0.441 74 Q N 1.583 121.524 119.800 0.234 0.000 2.373 74 Q HA 0.010 4.350 4.340 0.000 0.000 0.210 74 Q C 1.906 177.992 176.000 0.144 0.000 0.913 74 Q CA 0.169 56.124 55.803 0.254 0.000 0.911 74 Q CB 0.360 29.206 28.738 0.180 0.000 1.040 74 Q HN 0.439 nan 8.270 nan 0.000 0.521 75 S N 0.766 116.521 115.700 0.092 0.000 2.383 75 S HA -0.102 4.368 4.470 0.000 0.000 0.227 75 S C 2.031 176.637 174.600 0.011 0.000 1.026 75 S CA 1.696 59.925 58.200 0.048 0.000 0.981 75 S CB -0.170 63.056 63.200 0.043 0.000 0.818 75 S HN 0.551 nan 8.310 nan 0.000 0.472 76 T N -0.968 113.589 114.554 0.005 0.000 3.105 76 T HA 0.262 4.612 4.350 0.000 0.000 0.253 76 T C 0.296 174.882 174.700 -0.190 0.000 1.047 76 T CA -0.455 61.617 62.100 -0.046 0.000 0.944 76 T CB -0.306 68.574 68.868 0.020 0.000 1.016 76 T HN 0.256 nan 8.240 nan 0.000 0.544 77 R N 0.662 120.972 120.500 -0.317 0.000 3.225 77 R HA -0.134 4.206 4.340 0.000 0.000 0.245 77 R C -0.371 175.277 176.300 -1.087 0.000 0.928 77 R CA 0.880 56.346 56.100 -1.055 0.000 0.632 77 R CB -2.641 27.124 30.300 -0.892 0.000 1.038 77 R HN 0.519 nan 8.270 nan 0.000 0.461 78 T N -0.879 113.398 114.554 -0.461 0.000 2.879 78 T HA 0.648 4.998 4.350 0.000 0.000 0.290 78 T C -0.657 174.038 174.700 -0.008 0.000 0.993 78 T CA -0.082 61.864 62.100 -0.257 0.000 0.975 78 T CB 1.359 70.045 68.868 -0.303 0.000 0.981 78 T HN 0.370 nan 8.240 nan 0.000 0.439 79 A N 4.696 127.574 122.820 0.096 0.000 2.274 79 A HA 0.711 5.031 4.320 0.000 0.000 0.309 79 A C -1.197 176.529 177.584 0.238 0.000 1.226 79 A CA -0.421 51.790 52.037 0.290 0.000 0.853 79 A CB 0.151 19.349 19.000 0.330 0.000 1.146 79 A HN 0.849 nan 8.150 nan 0.000 0.518 80 Y N 1.471 121.993 120.300 0.370 0.000 2.387 80 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 80 Y C 0.356 176.305 175.900 0.081 0.000 1.067 80 Y CA -0.499 57.734 58.100 0.221 0.000 1.114 80 Y CB 1.883 40.406 38.460 0.106 0.000 1.208 80 Y HN 0.614 nan 8.280 nan 0.000 0.458 81 M N 3.437 122.916 119.600 -0.201 0.000 2.151 81 M HA 0.253 4.733 4.480 0.000 0.000 0.290 81 M C -1.994 174.056 176.300 -0.418 0.000 0.965 81 M CA -0.472 54.474 55.300 -0.591 0.000 0.930 81 M CB 1.298 32.874 32.600 -1.707 0.000 1.560 81 M HN 0.826 nan 8.290 nan 0.000 0.438 82 D N 5.069 125.319 120.400 -0.250 0.000 2.477 82 D HA 0.368 5.008 4.640 0.000 0.000 0.239 82 D C -1.261 174.914 176.300 -0.209 0.000 1.102 82 D CA -0.472 53.412 54.000 -0.193 0.000 0.901 82 D CB 0.831 41.564 40.800 -0.111 0.000 1.026 82 D HN 0.467 nan 8.370 nan 0.000 0.515 83 L N 3.488 124.561 121.223 -0.250 0.000 2.350 83 L HA 0.539 4.879 4.340 0.000 0.000 0.275 83 L C -0.601 176.183 176.870 -0.142 0.000 1.099 83 L CA -0.004 54.712 54.840 -0.207 0.000 0.808 83 L CB 0.739 42.639 42.059 -0.265 0.000 1.149 83 L HN 0.351 nan 8.230 nan 0.000 0.442 84 R N 2.935 123.377 120.500 -0.097 0.000 2.803 84 R HA 0.584 4.924 4.340 0.000 0.000 0.276 84 R C -0.293 175.981 176.300 -0.044 0.000 0.978 84 R CA -0.483 55.575 56.100 -0.072 0.000 0.939 84 R CB 1.610 31.869 30.300 -0.068 0.000 1.179 84 R HN 0.726 nan 8.270 nan 0.000 0.472 85 S N 0.540 116.216 115.700 -0.039 0.000 3.791 85 S HA -0.136 4.334 4.470 0.000 0.000 0.393 85 S C -0.290 174.303 174.600 -0.012 0.000 0.936 85 S CA 0.336 58.521 58.200 -0.025 0.000 1.234 85 S CB -1.734 61.453 63.200 -0.021 0.000 0.891 85 S HN 0.503 nan 8.310 nan 0.000 0.519 86 L N -0.917 120.294 121.223 -0.020 0.000 2.261 86 L HA 0.836 5.176 4.340 0.000 0.000 0.289 86 L C 0.403 177.273 176.870 0.000 0.000 1.059 86 L CA -0.509 54.326 54.840 -0.008 0.000 0.816 86 L CB 0.391 42.427 42.059 -0.039 0.000 1.191 86 L HN 0.098 nan 8.230 nan 0.000 0.431 87 R N 1.225 121.735 120.500 0.017 0.000 2.601 87 R HA 0.489 4.829 4.340 0.000 0.000 0.220 87 R C 1.488 177.803 176.300 0.024 0.000 1.329 87 R CA -0.150 55.959 56.100 0.014 0.000 1.043 87 R CB -0.312 29.995 30.300 0.012 0.000 1.807 87 R HN 0.634 nan 8.270 nan 0.000 0.537 88 S N -0.150 115.563 115.700 0.021 0.000 2.423 88 S HA -0.156 4.314 4.470 0.000 0.000 0.231 88 S C 1.679 176.302 174.600 0.038 0.000 1.014 88 S CA 1.464 59.679 58.200 0.026 0.000 0.965 88 S CB -0.136 63.074 63.200 0.017 0.000 0.785 88 S HN 0.562 nan 8.310 nan 0.000 0.495 89 E N 0.452 120.677 120.200 0.041 0.000 2.077 89 E HA -0.183 4.167 4.350 0.000 0.000 0.193 89 E C 0.736 177.390 176.600 0.090 0.000 0.989 89 E CA 1.586 58.019 56.400 0.054 0.000 0.800 89 E CB -0.205 29.523 29.700 0.047 0.000 0.746 89 E HN 0.441 nan 8.360 nan 0.000 0.452 90 D N 0.542 121.009 120.400 0.112 0.000 2.378 90 D HA -0.025 4.615 4.640 0.000 0.000 0.227 90 D C -0.191 176.235 176.300 0.211 0.000 1.012 90 D CA 0.470 54.581 54.000 0.185 0.000 0.905 90 D CB -0.130 40.765 40.800 0.159 0.000 0.895 90 D HN 0.012 nan 8.370 nan 0.000 0.532 91 T N 1.125 115.758 114.554 0.132 0.000 2.817 91 T HA 0.469 4.819 4.350 0.000 0.000 0.295 91 T C 0.140 174.918 174.700 0.129 0.000 0.958 91 T CA 0.030 62.206 62.100 0.127 0.000 1.157 91 T CB 0.610 69.517 68.868 0.064 0.000 0.898 91 T HN 0.144 nan 8.240 nan 0.000 0.536 92 A N 2.884 125.829 122.820 0.208 0.000 2.540 92 A HA 0.673 4.993 4.320 0.000 0.000 0.291 92 A C -0.609 177.009 177.584 0.057 0.000 1.083 92 A CA -0.889 51.156 52.037 0.013 0.000 0.650 92 A CB 0.762 19.568 19.000 -0.324 0.000 1.292 92 A HN 0.871 nan 8.150 nan 0.000 0.435 93 V N -1.384 118.449 119.914 -0.134 0.000 2.461 93 V HA 0.683 4.803 4.120 0.000 0.000 0.275 93 V C -1.066 174.780 176.094 -0.413 0.000 1.047 93 V CA -0.208 61.970 62.300 -0.205 0.000 0.955 93 V CB 0.114 31.753 31.823 -0.307 0.000 0.988 93 V HN 0.656 nan 8.190 nan 0.000 0.471 94 Y N 5.024 125.145 120.300 -0.299 0.000 2.464 94 Y HA 0.614 5.164 4.550 0.000 0.000 0.326 94 Y C -0.204 175.693 175.900 -0.006 0.000 0.969 94 Y CA -0.673 57.362 58.100 -0.108 0.000 1.270 94 Y CB 0.887 39.357 38.460 0.017 0.000 1.103 94 Y HN 0.674 nan 8.280 nan 0.000 0.491 95 Y N 1.440 121.901 120.300 0.269 0.000 2.307 95 Y HA 0.420 4.970 4.550 0.000 0.000 0.324 95 Y C 0.885 176.719 175.900 -0.111 0.000 1.238 95 Y CA -1.383 56.804 58.100 0.146 0.000 1.280 95 Y CB 0.595 39.189 38.460 0.224 0.000 1.248 95 Y HN 0.590 nan 8.280 nan 0.000 0.508 96 c N 0.319 118.712 118.600 -0.346 0.000 2.365 96 c HA 0.991 5.561 4.570 0.000 0.000 0.349 96 c C -0.099 173.668 174.090 -0.538 0.000 1.191 96 c CA -0.889 54.927 56.329 -0.855 0.000 2.114 96 c CB 0.234 42.025 42.510 -1.199 0.000 2.367 96 c HN 1.013 nan 8.230 nan 0.000 0.530 97 A N 2.973 125.429 122.820 -0.607 0.000 2.437 97 A HA 0.713 5.033 4.320 0.000 0.000 0.293 97 A C -0.441 176.965 177.584 -0.297 0.000 1.038 97 A CA -0.441 51.141 52.037 -0.758 0.000 0.708 97 A CB 0.979 18.999 19.000 -1.633 0.000 1.251 97 A HN 0.949 nan 8.150 nan 0.000 0.409 98 R N 1.396 121.788 120.500 -0.180 0.000 2.490 98 R HA 0.443 4.783 4.340 0.000 0.000 0.280 98 R C -0.461 175.868 176.300 0.048 0.000 1.077 98 R CA 0.223 56.316 56.100 -0.011 0.000 1.065 98 R CB 1.228 31.544 30.300 0.028 0.000 1.003 98 R HN 0.708 nan 8.270 nan 0.000 0.470 99 S N 4.790 120.531 115.700 0.069 0.000 2.498 99 S HA 0.382 4.852 4.470 0.000 0.000 0.317 99 S C -1.732 172.951 174.600 0.139 0.000 1.090 99 S CA -1.821 56.384 58.200 0.009 0.000 1.089 99 S CB 1.416 64.575 63.200 -0.070 0.000 0.997 99 S HN 0.463 nan 8.310 nan 0.000 0.470 100 P HA -0.060 nan 4.420 nan 0.000 0.223 100 P C 0.603 178.018 177.300 0.191 0.000 1.144 100 P CA 0.689 63.925 63.100 0.226 0.000 0.783 100 P CB -0.169 31.538 31.700 0.012 0.000 0.771 101 S N -0.622 115.097 115.700 0.033 0.000 2.707 101 S HA 0.205 4.675 4.470 0.000 0.000 0.276 101 S C 1.095 175.693 174.600 -0.003 0.000 1.179 101 S CA -0.476 57.713 58.200 -0.018 0.000 0.992 101 S CB 0.304 63.438 63.200 -0.110 0.000 1.030 101 S HN 0.184 nan 8.310 nan 0.000 0.554 102 Y N 0.681 120.900 120.300 -0.135 0.000 2.436 102 Y HA 0.541 5.091 4.550 0.000 0.000 0.288 102 Y C 0.391 176.258 175.900 -0.055 0.000 1.112 102 Y CA -0.533 57.493 58.100 -0.124 0.000 1.220 102 Y CB 0.156 38.550 38.460 -0.110 0.000 1.073 102 Y HN 0.601 nan 8.280 nan 0.000 0.552 103 I N 0.469 120.581 120.570 -0.763 0.000 2.689 103 I HA 0.350 4.520 4.170 0.000 0.000 0.299 103 I C -1.074 174.801 176.117 -0.404 0.000 1.059 103 I CA -1.343 59.618 61.300 -0.565 0.000 1.055 103 I CB 1.920 39.447 38.000 -0.788 0.000 1.243 103 I HN 0.187 nan 8.210 nan 0.000 0.425 104 c N 6.277 124.747 118.600 -0.217 0.000 2.158 104 c HA 0.538 5.108 4.570 0.000 0.000 0.350 104 c C 0.579 174.485 174.090 -0.306 0.000 1.064 104 c CA 0.057 56.265 56.329 -0.202 0.000 1.507 104 c CB -1.769 40.770 42.510 0.048 0.000 1.934 104 c HN 0.717 nan 8.230 nan 0.000 0.479 105 S N 2.911 118.192 115.700 -0.698 0.000 2.589 105 S HA 0.581 5.051 4.470 0.000 0.000 0.210 105 S C -0.333 173.365 174.600 -1.503 0.000 0.803 105 S CA 0.106 57.651 58.200 -1.091 0.000 1.061 105 S CB -0.148 62.758 63.200 -0.489 0.000 1.637 105 S HN 1.437 nan 8.310 nan 0.000 0.462 106 G N -0.240 107.413 108.800 -1.911 0.000 2.338 106 G HA2 0.503 4.463 3.960 0.000 0.000 0.295 106 G HA3 0.503 4.463 3.960 0.000 0.000 0.295 106 G C 0.534 174.971 174.900 -0.770 0.000 1.461 106 G CA -0.008 44.278 45.100 -1.356 0.000 0.817 106 G HN 0.692 nan 8.290 nan 0.000 0.556 107 G N -0.718 107.857 108.800 -0.374 0.000 2.462 107 G HA2 -0.024 3.936 3.960 0.000 0.000 0.220 107 G HA3 -0.024 3.936 3.960 0.000 0.000 0.220 107 G C 1.962 176.755 174.900 -0.178 0.000 1.121 107 G CA 2.756 47.786 45.100 -0.117 0.000 0.758 107 G HN 1.649 nan 8.290 nan 0.000 0.559 108 T N -1.980 112.435 114.554 -0.232 0.000 2.849 108 T HA -0.190 4.160 4.350 0.000 0.000 0.270 108 T C 1.662 176.200 174.700 -0.270 0.000 1.066 108 T CA 0.813 62.784 62.100 -0.215 0.000 1.130 108 T CB -0.981 67.762 68.868 -0.208 0.000 0.864 108 T HN 0.166 nan 8.240 nan 0.000 0.481 109 c N 4.580 122.967 118.600 -0.356 0.000 2.758 109 c HA 0.500 5.070 4.570 0.000 0.000 0.384 109 c C 0.783 174.486 174.090 -0.645 0.000 1.197 109 c CA -0.865 55.185 56.329 -0.465 0.000 1.337 109 c CB -2.722 39.509 42.510 -0.466 0.000 1.996 109 c HN 0.494 nan 8.230 nan 0.000 0.579 110 V N 3.564 123.136 119.914 -0.570 0.000 3.177 110 V HA 0.807 4.927 4.120 0.000 0.000 0.319 110 V C -0.715 174.992 176.094 -0.645 0.000 1.125 110 V CA -0.950 60.996 62.300 -0.591 0.000 1.029 110 V CB 1.769 33.517 31.823 -0.126 0.000 1.119 110 V HN 0.411 nan 8.190 nan 0.000 0.452 111 F N 1.356 121.389 119.950 0.138 0.000 2.445 111 F HA 0.543 5.070 4.527 0.000 0.000 0.348 111 F C 0.407 176.376 175.800 0.283 0.000 1.125 111 F CA -0.765 57.307 58.000 0.119 0.000 0.983 111 F CB 1.488 40.542 39.000 0.091 0.000 1.198 111 F HN 0.735 nan 8.300 nan 0.000 0.436 112 D N -0.328 120.215 120.400 0.238 0.000 2.379 112 D HA 0.066 4.706 4.640 0.000 0.000 0.218 112 D C -0.002 176.259 176.300 -0.064 0.000 1.006 112 D CA 0.676 54.712 54.000 0.060 0.000 0.893 112 D CB -0.113 40.631 40.800 -0.094 0.000 1.019 112 D HN 0.519 nan 8.370 nan 0.000 0.503 113 H N -2.016 117.189 119.070 0.226 0.000 2.690 113 H HA 0.563 5.119 4.556 0.000 0.000 0.368 113 H C -1.291 174.091 175.328 0.091 0.000 1.150 113 H CA -0.908 55.260 56.048 0.199 0.000 1.174 113 H CB 1.628 31.416 29.762 0.043 0.000 1.684 113 H HN -0.069 nan 8.280 nan 0.000 0.538 114 W N 0.466 121.820 121.300 0.091 0.000 3.127 114 W HA 0.508 5.168 4.660 0.000 0.000 0.330 114 W C 0.161 176.672 176.519 -0.013 0.000 1.187 114 W CA -0.875 56.458 57.345 -0.019 0.000 1.198 114 W CB 1.507 30.884 29.460 -0.138 0.000 1.408 114 W HN 0.755 nan 8.180 nan 0.000 0.529 115 G N 1.334 110.258 108.800 0.208 0.000 2.562 115 G HA2 0.285 4.245 3.960 0.000 0.000 0.275 115 G HA3 0.285 4.245 3.960 0.000 0.000 0.275 115 G C 0.742 175.815 174.900 0.287 0.000 1.196 115 G CA -0.324 44.885 45.100 0.182 0.000 0.908 115 G HN 0.519 nan 8.290 nan 0.000 0.524 116 Q N -0.119 119.817 119.800 0.226 0.000 2.167 116 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 116 Q C 0.882 177.096 176.000 0.357 0.000 0.970 116 Q CA 1.290 57.235 55.803 0.236 0.000 0.855 116 Q CB -0.368 28.459 28.738 0.148 0.000 0.911 116 Q HN 1.867 nan 8.270 nan 0.000 0.438 117 G N 0.393 109.396 108.800 0.337 0.000 3.233 117 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 117 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 117 G C -0.922 173.995 174.900 0.028 0.000 1.153 117 G CA -0.236 44.938 45.100 0.123 0.000 0.853 117 G HN 0.165 nan 8.290 nan 0.000 0.582 118 T N 2.752 117.309 114.554 0.005 0.000 2.758 118 T HA 0.519 4.869 4.350 0.000 0.000 0.285 118 T C 0.219 174.940 174.700 0.035 0.000 0.981 118 T CA -0.413 61.717 62.100 0.049 0.000 0.965 118 T CB 1.509 70.439 68.868 0.102 0.000 0.927 118 T HN 0.803 nan 8.240 nan 0.000 0.448 119 L N 5.773 127.009 121.223 0.023 0.000 2.278 119 L HA 0.494 4.834 4.340 0.000 0.000 0.287 119 L C -0.738 176.152 176.870 0.035 0.000 1.072 119 L CA -0.040 54.819 54.840 0.031 0.000 0.819 119 L CB 0.558 42.625 42.059 0.013 0.000 1.176 119 L HN 0.411 nan 8.230 nan 0.000 0.435 120 V N 4.758 124.712 119.914 0.067 0.000 2.304 120 V HA 0.420 4.540 4.120 0.000 0.000 0.278 120 V C -0.026 176.085 176.094 0.029 0.000 1.018 120 V CA -0.450 61.850 62.300 0.000 0.000 0.814 120 V CB 1.304 33.044 31.823 -0.137 0.000 1.021 120 V HN 0.840 nan 8.190 nan 0.000 0.440 121 T N 4.376 118.937 114.554 0.011 0.000 2.824 121 T HA 0.659 5.009 4.350 0.000 0.000 0.280 121 T C 0.114 174.815 174.700 0.002 0.000 0.995 121 T CA -0.355 61.755 62.100 0.016 0.000 1.009 121 T CB 2.076 70.952 68.868 0.013 0.000 0.955 121 T HN 0.264 nan 8.240 nan 0.000 0.452 140 Q N 3.355 123.192 119.800 0.061 0.000 3.660 140 Q HA 0.542 4.882 4.340 0.000 0.000 0.194 140 Q C -2.834 173.218 176.000 0.086 0.000 0.872 140 Q CA -0.913 54.927 55.803 0.061 0.000 0.756 140 Q CB 0.937 29.703 28.738 0.047 0.000 1.443 140 Q HN 0.651 nan 8.270 nan 0.000 0.460 141 P HA 0.335 nan 4.420 nan 0.000 0.269 141 P C 0.559 177.918 177.300 0.098 0.000 1.209 141 P CA -0.105 63.065 63.100 0.115 0.000 0.776 141 P CB 1.138 32.900 31.700 0.103 0.000 0.876 142 G N 0.521 109.389 108.800 0.114 0.000 2.833 142 G HA2 0.263 4.223 3.960 0.000 0.000 0.210 142 G HA3 0.263 4.223 3.960 0.000 0.000 0.210 142 G C 0.081 175.009 174.900 0.047 0.000 1.139 142 G CA -0.003 45.141 45.100 0.073 0.000 0.771 142 G HN 0.344 nan 8.290 nan 0.000 0.535 143 L N -0.070 121.189 121.223 0.059 0.000 2.327 143 L HA 0.456 4.796 4.340 0.000 0.000 0.258 143 L C -0.681 176.215 176.870 0.043 0.000 1.024 143 L CA -0.871 53.989 54.840 0.033 0.000 0.825 143 L CB 2.510 44.573 42.059 0.006 0.000 1.386 143 L HN -0.244 nan 8.230 nan 0.000 0.417 144 T N 1.254 115.827 114.554 0.032 0.000 2.891 144 T HA 0.316 4.666 4.350 0.000 0.000 0.315 144 T C -0.380 174.347 174.700 0.045 0.000 1.054 144 T CA -0.344 61.779 62.100 0.038 0.000 0.958 144 T CB 0.288 69.175 68.868 0.033 0.000 1.008 144 T HN 0.378 nan 8.240 nan 0.000 0.521 145 Q N 3.756 123.586 119.800 0.049 0.000 2.322 145 Q HA 0.335 4.675 4.340 0.000 0.000 0.265 145 Q C -2.337 173.691 176.000 0.046 0.000 0.985 145 Q CA -2.306 53.533 55.803 0.060 0.000 0.849 145 Q CB 1.704 30.475 28.738 0.056 0.000 1.274 145 Q HN 0.369 nan 8.270 nan 0.000 0.449 146 P HA -0.009 nan 4.420 nan 0.000 0.265 146 P C -2.170 175.144 177.300 0.023 0.000 1.193 146 P CA -0.861 62.258 63.100 0.031 0.000 0.765 146 P CB 0.366 32.083 31.700 0.029 0.000 0.823 147 P HA 0.012 nan 4.420 nan 0.000 0.231 147 P C -0.216 177.086 177.300 0.003 0.000 1.168 147 P CA 0.713 63.816 63.100 0.005 0.000 0.779 147 P CB 0.591 32.295 31.700 0.008 0.000 0.844 148 S N -0.942 114.762 115.700 0.006 0.000 2.548 148 S HA 0.513 4.983 4.470 0.000 0.000 0.276 148 S C -1.000 173.601 174.600 0.002 0.000 1.129 148 S CA -0.518 57.685 58.200 0.005 0.000 0.931 148 S CB 2.456 65.658 63.200 0.004 0.000 1.068 148 S HN -0.263 nan 8.310 nan 0.000 0.480 149 V N 2.522 122.436 119.914 -0.000 0.000 2.532 149 V HA 0.550 4.670 4.120 0.000 0.000 0.294 149 V C -0.841 175.244 176.094 -0.016 0.000 1.036 149 V CA -0.493 61.797 62.300 -0.016 0.000 0.876 149 V CB 1.756 33.559 31.823 -0.032 0.000 1.012 149 V HN 0.855 nan 8.190 nan 0.000 0.432 150 S N 5.258 120.947 115.700 -0.019 0.000 2.605 150 S HA 0.736 5.206 4.470 0.000 0.000 0.308 150 S C -0.637 173.948 174.600 -0.025 0.000 1.113 150 S CA -0.895 57.295 58.200 -0.016 0.000 1.049 150 S CB 1.708 64.904 63.200 -0.007 0.000 1.001 150 S HN 0.696 nan 8.310 nan 0.000 0.480 151 K N 0.676 121.059 120.400 -0.030 0.000 2.495 151 K HA 0.617 4.937 4.320 0.000 0.000 0.268 151 K C 0.152 176.736 176.600 -0.028 0.000 1.008 151 K CA -1.103 55.163 56.287 -0.035 0.000 0.882 151 K CB 1.578 34.045 32.500 -0.054 0.000 1.443 151 K HN 0.639 nan 8.250 nan 0.000 0.447 152 G N 0.582 109.365 108.800 -0.028 0.000 2.569 152 G HA2 0.265 4.225 3.960 0.000 0.000 0.249 152 G HA3 0.265 4.225 3.960 0.000 0.000 0.249 152 G C -0.560 174.327 174.900 -0.021 0.000 1.216 152 G CA -0.441 44.647 45.100 -0.021 0.000 0.845 152 G HN 0.421 nan 8.290 nan 0.000 0.568 153 L N 0.980 122.195 121.223 -0.012 0.000 2.615 153 L HA 0.193 4.533 4.340 0.000 0.000 0.271 153 L C 1.530 178.391 176.870 -0.015 0.000 1.183 153 L CA 0.815 55.650 54.840 -0.009 0.000 0.933 153 L CB -0.281 41.778 42.059 -0.001 0.000 1.199 153 L HN 0.887 nan 8.230 nan 0.000 0.487 154 R N 1.952 122.440 120.500 -0.020 0.000 3.654 154 R HA -0.168 4.172 4.340 0.000 0.000 0.302 154 R C 0.054 176.332 176.300 -0.037 0.000 1.166 154 R CA 0.816 56.901 56.100 -0.026 0.000 0.810 154 R CB -0.789 29.501 30.300 -0.016 0.000 1.323 154 R HN 0.831 nan 8.270 nan 0.000 0.478 155 Q N -0.376 119.396 119.800 -0.048 0.000 2.582 155 Q HA 0.343 4.683 4.340 0.000 0.000 0.173 155 Q C 0.337 176.287 176.000 -0.083 0.000 1.068 155 Q CA 0.645 56.413 55.803 -0.058 0.000 0.917 155 Q CB 0.824 29.528 28.738 -0.056 0.000 2.945 155 Q HN 0.377 nan 8.270 nan 0.000 0.448 156 T N -2.205 112.290 114.554 -0.098 0.000 3.066 156 T HA 0.736 5.086 4.350 0.000 0.000 0.318 156 T C -0.790 173.818 174.700 -0.152 0.000 0.979 156 T CA -0.852 61.168 62.100 -0.133 0.000 1.025 156 T CB 1.068 69.865 68.868 -0.117 0.000 1.002 156 T HN 0.567 nan 8.240 nan 0.000 0.453 157 A N 2.814 125.513 122.820 -0.202 0.000 2.304 157 A HA 0.753 5.073 4.320 0.000 0.000 0.301 157 A C 0.383 177.814 177.584 -0.254 0.000 1.132 157 A CA -0.795 51.115 52.037 -0.213 0.000 0.819 157 A CB 0.529 19.386 19.000 -0.238 0.000 1.094 157 A HN 0.856 nan 8.150 nan 0.000 0.492 158 T N 3.114 117.540 114.554 -0.214 0.000 3.141 158 T HA 0.421 4.771 4.350 0.000 0.000 0.377 158 T C -0.607 173.974 174.700 -0.199 0.000 1.258 158 T CA -0.196 61.776 62.100 -0.214 0.000 1.263 158 T CB -0.236 68.547 68.868 -0.142 0.000 1.066 158 T HN 0.357 nan 8.240 nan 0.000 0.546 159 L N 2.632 123.676 121.223 -0.298 0.000 2.371 159 L HA 0.551 4.891 4.340 0.000 0.000 0.272 159 L C 0.726 177.564 176.870 -0.054 0.000 1.124 159 L CA 0.283 55.001 54.840 -0.204 0.000 0.816 159 L CB 0.907 42.792 42.059 -0.290 0.000 1.129 159 L HN 0.486 nan 8.230 nan 0.000 0.448 160 T N 1.202 115.855 114.554 0.165 0.000 2.841 160 T HA 0.444 4.794 4.350 0.000 0.000 0.283 160 T C -1.038 173.856 174.700 0.323 0.000 1.000 160 T CA -0.442 61.805 62.100 0.244 0.000 0.977 160 T CB 1.487 70.422 68.868 0.111 0.000 0.979 160 T HN 0.634 nan 8.240 nan 0.000 0.446 161 c N 2.636 121.419 118.600 0.306 0.000 2.507 161 c HA 0.838 5.408 4.570 0.000 0.000 0.319 161 c C -0.411 173.727 174.090 0.079 0.000 1.208 161 c CA -0.058 56.341 56.329 0.117 0.000 1.619 161 c CB 0.713 43.172 42.510 -0.086 0.000 2.230 161 c HN 0.938 nan 8.230 nan 0.000 0.492 162 T N 4.294 118.873 114.554 0.042 0.000 3.050 162 T HA 0.592 4.942 4.350 0.000 0.000 0.310 162 T C 0.340 175.050 174.700 0.016 0.000 0.978 162 T CA 0.038 62.158 62.100 0.033 0.000 1.013 162 T CB 1.262 70.153 68.868 0.038 0.000 1.000 162 T HN 1.026 nan 8.240 nan 0.000 0.447 163 G N 3.084 111.888 108.800 0.006 0.000 3.194 163 G HA2 0.731 4.691 3.960 0.000 0.000 0.160 163 G HA3 0.731 4.691 3.960 0.000 0.000 0.160 163 G C -0.323 174.580 174.900 0.004 0.000 1.267 163 G CA -0.576 44.524 45.100 -0.001 0.000 0.962 163 G HN 0.755 nan 8.290 nan 0.000 0.612 164 N N -3.286 115.414 118.700 0.000 0.000 3.316 164 N HA 0.321 5.061 4.740 0.000 0.000 0.300 164 N C 0.985 176.498 175.510 0.004 0.000 1.567 164 N CA 0.343 53.395 53.050 0.004 0.000 0.821 164 N CB 1.020 39.508 38.487 0.002 0.000 1.748 164 N HN 0.432 nan 8.380 nan 0.000 0.603 165 S N -0.391 115.313 115.700 0.007 0.000 2.408 165 S HA -0.318 4.152 4.470 0.000 0.000 0.241 165 S C 0.969 175.575 174.600 0.011 0.000 1.080 165 S CA 2.283 60.489 58.200 0.009 0.000 1.109 165 S CB -0.947 62.258 63.200 0.009 0.000 0.966 165 S HN 0.600 nan 8.310 nan 0.000 0.449 166 N N 2.072 120.775 118.700 0.006 0.000 2.376 166 N HA 0.032 4.772 4.740 0.000 0.000 0.177 166 N C 1.240 176.755 175.510 0.010 0.000 1.024 166 N CA 1.338 54.393 53.050 0.009 0.000 0.893 166 N CB -0.571 37.913 38.487 -0.006 0.000 0.980 166 N HN 0.821 nan 8.380 nan 0.000 0.439 167 N N 0.020 118.717 118.700 -0.006 0.000 2.648 167 N HA 0.034 4.774 4.740 0.000 0.000 0.234 167 N C 1.476 176.984 175.510 -0.003 0.000 1.034 167 N CA 0.284 53.326 53.050 -0.014 0.000 1.205 167 N CB -0.593 37.862 38.487 -0.053 0.000 1.573 167 N HN -0.181 nan 8.380 nan 0.000 0.615 168 V N 0.819 120.726 119.914 -0.013 0.000 2.548 168 V HA 0.038 4.158 4.120 0.000 0.000 0.249 168 V C 2.394 178.494 176.094 0.010 0.000 1.055 168 V CA 1.932 64.228 62.300 -0.006 0.000 1.065 168 V CB -1.357 30.461 31.823 -0.009 0.000 0.681 168 V HN 0.611 nan 8.190 nan 0.000 0.462 169 G N -0.215 108.592 108.800 0.010 0.000 2.442 169 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 169 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 169 G C 1.410 176.319 174.900 0.017 0.000 1.141 169 G CA 1.237 46.346 45.100 0.015 0.000 0.763 169 G HN 0.598 nan 8.290 nan 0.000 0.554 170 N N -1.091 117.620 118.700 0.019 0.000 2.606 170 N HA 0.017 4.757 4.740 0.000 0.000 0.208 170 N C 2.285 177.805 175.510 0.016 0.000 1.046 170 N CA 0.220 53.281 53.050 0.019 0.000 0.891 170 N CB 0.245 38.746 38.487 0.024 0.000 1.344 170 N HN 0.131 nan 8.380 nan 0.000 0.437 171 Q N 0.619 120.432 119.800 0.022 0.000 1.984 171 Q HA 0.236 4.576 4.340 0.000 0.000 0.196 171 Q C 0.730 176.734 176.000 0.007 0.000 0.975 171 Q CA 1.170 56.981 55.803 0.012 0.000 0.827 171 Q CB -0.160 28.598 28.738 0.032 0.000 0.894 171 Q HN 0.404 nan 8.270 nan 0.000 0.438 172 G N -1.211 107.593 108.800 0.008 0.000 2.497 172 G HA2 0.300 4.260 3.960 0.000 0.000 0.686 172 G HA3 0.300 4.260 3.960 0.000 0.000 0.686 172 G C -1.315 173.579 174.900 -0.009 0.000 1.288 172 G CA -0.677 44.430 45.100 0.012 0.000 0.899 172 G HN 0.556 nan 8.290 nan 0.000 0.608 173 A N -0.545 122.271 122.820 -0.007 0.000 2.330 173 A HA 1.139 5.459 4.320 0.000 0.000 0.329 173 A C 0.353 177.912 177.584 -0.041 0.000 1.135 173 A CA 0.509 52.496 52.037 -0.082 0.000 0.817 173 A CB 1.662 20.553 19.000 -0.181 0.000 1.269 173 A HN 2.638 nan 8.150 nan 0.000 0.469 174 A N 0.105 122.863 122.820 -0.105 0.000 2.393 174 A HA 0.674 4.994 4.320 0.000 0.000 0.306 174 A C -1.542 176.031 177.584 -0.019 0.000 1.050 174 A CA -0.406 51.654 52.037 0.038 0.000 0.724 174 A CB 0.633 19.690 19.000 0.095 0.000 1.248 174 A HN 0.790 nan 8.150 nan 0.000 0.424 175 W N 1.112 122.497 121.300 0.142 0.000 2.512 175 W HA 0.677 5.337 4.660 0.000 0.000 0.335 175 W C -0.400 176.236 176.519 0.195 0.000 1.088 175 W CA -0.309 57.146 57.345 0.183 0.000 1.236 175 W CB 1.517 31.076 29.460 0.166 0.000 1.307 175 W HN 0.455 nan 8.180 nan 0.000 0.567 176 L N 2.652 124.159 121.223 0.472 0.000 2.406 176 L HA 0.304 4.644 4.340 0.000 0.000 0.272 176 L C 0.059 177.069 176.870 0.233 0.000 0.980 176 L CA -0.981 54.026 54.840 0.278 0.000 0.831 176 L CB 1.741 43.910 42.059 0.183 0.000 1.253 176 L HN 0.414 nan 8.230 nan 0.000 0.406 177 Q N 3.062 122.905 119.800 0.071 0.000 2.368 177 Q HA 0.346 4.686 4.340 0.000 0.000 0.237 177 Q C -1.044 174.797 176.000 -0.266 0.000 0.987 177 Q CA -0.088 55.587 55.803 -0.212 0.000 0.896 177 Q CB 1.712 30.379 28.738 -0.118 0.000 1.241 177 Q HN 0.631 nan 8.270 nan 0.000 0.485 178 Q N 1.120 120.683 119.800 -0.395 0.000 2.377 178 Q HA 0.327 4.667 4.340 0.000 0.000 0.279 178 Q C -1.936 173.849 176.000 -0.360 0.000 1.049 178 Q CA -0.559 55.083 55.803 -0.268 0.000 0.825 178 Q CB 1.660 30.313 28.738 -0.142 0.000 1.401 178 Q HN 0.774 nan 8.270 nan 0.000 0.404 179 H N 0.574 119.601 119.070 -0.072 0.000 2.679 179 H HA 0.236 4.792 4.556 0.000 0.000 0.367 179 H C -0.915 174.395 175.328 -0.030 0.000 1.162 179 H CA -0.679 55.361 56.048 -0.014 0.000 1.181 179 H CB 1.860 31.676 29.762 0.089 0.000 1.693 179 H HN 0.391 nan 8.280 nan 0.000 0.538 180 Q N 1.819 121.666 119.800 0.079 0.000 2.244 180 Q HA 0.110 4.450 4.340 0.000 0.000 0.276 180 Q C 0.622 176.550 176.000 -0.119 0.000 1.122 180 Q CA 1.246 57.044 55.803 -0.008 0.000 0.920 180 Q CB 0.144 28.884 28.738 0.003 0.000 1.186 180 Q HN 1.112 nan 8.270 nan 0.000 0.393 181 G N 4.179 112.889 108.800 -0.149 0.000 2.491 181 G HA2 -0.194 3.766 3.960 0.000 0.000 0.203 181 G HA3 -0.194 3.766 3.960 0.000 0.000 0.203 181 G C -0.272 174.459 174.900 -0.282 0.000 1.052 181 G CA -0.074 44.858 45.100 -0.281 0.000 0.675 181 G HN 0.717 nan 8.290 nan 0.000 0.504 182 H N 2.784 121.876 119.070 0.037 0.000 2.502 182 H HA 0.575 5.131 4.556 0.000 0.000 0.338 182 H C -1.973 173.327 175.328 -0.046 0.000 1.155 182 H CA -1.436 54.619 56.048 0.012 0.000 1.237 182 H CB 1.811 31.571 29.762 -0.003 0.000 1.534 182 H HN 0.246 nan 8.280 nan 0.000 0.523 183 P HA 0.075 nan 4.420 nan 0.000 0.275 183 P C -2.580 174.446 177.300 -0.455 0.000 1.270 183 P CA -1.335 61.563 63.100 -0.336 0.000 0.791 183 P CB -0.026 31.448 31.700 -0.377 0.000 1.089 184 P HA 0.340 nan 4.420 nan 0.000 0.279 184 P C -0.843 175.924 177.300 -0.888 0.000 1.252 184 P CA -0.327 62.230 63.100 -0.906 0.000 0.811 184 P CB 0.536 31.444 31.700 -1.320 0.000 1.035 185 K N 0.541 120.647 120.400 -0.489 0.000 2.502 185 K HA 0.621 4.941 4.320 0.000 0.000 0.257 185 K C -1.315 175.226 176.600 -0.098 0.000 0.938 185 K CA -1.182 54.955 56.287 -0.249 0.000 0.819 185 K CB 1.185 33.608 32.500 -0.128 0.000 1.333 185 K HN 0.152 nan 8.250 nan 0.000 0.434 186 L N 3.209 124.435 121.223 0.005 0.000 2.380 186 L HA 0.240 4.580 4.340 0.000 0.000 0.273 186 L C 0.061 176.925 176.870 -0.010 0.000 1.138 186 L CA 0.014 54.886 54.840 0.054 0.000 0.832 186 L CB 0.614 42.712 42.059 0.065 0.000 1.124 186 L HN 0.907 nan 8.230 nan 0.000 0.454 187 L N 2.189 123.448 121.223 0.059 0.000 2.349 187 L HA 0.289 4.629 4.340 0.000 0.000 0.200 187 L C 0.438 177.304 176.870 -0.007 0.000 1.064 187 L CA 0.465 55.334 54.840 0.049 0.000 0.821 187 L CB 0.039 42.221 42.059 0.205 0.000 1.027 187 L HN 0.763 nan 8.230 nan 0.000 0.476 188 S N -1.939 113.793 115.700 0.054 0.000 2.540 188 S HA 0.497 4.967 4.470 0.000 0.000 0.275 188 S C -0.766 173.847 174.600 0.021 0.000 1.123 188 S CA -0.807 57.390 58.200 -0.005 0.000 0.907 188 S CB 1.038 64.319 63.200 0.136 0.000 1.081 188 S HN 0.078 nan 8.310 nan 0.000 0.476 189 Y N 1.357 121.717 120.300 0.100 0.000 2.183 189 Y HA 0.335 4.885 4.550 0.000 0.000 0.380 189 Y C 2.361 178.299 175.900 0.063 0.000 1.308 189 Y CA -0.567 57.569 58.100 0.060 0.000 1.813 189 Y CB 0.316 38.795 38.460 0.032 0.000 1.584 189 Y HN 0.755 nan 8.280 nan 0.000 0.665 190 R N 0.952 121.581 120.500 0.215 0.000 2.148 190 R HA -0.141 4.199 4.340 0.000 0.000 0.227 190 R C 0.890 177.256 176.300 0.109 0.000 1.103 190 R CA 1.341 57.505 56.100 0.107 0.000 0.983 190 R CB -0.283 30.032 30.300 0.025 0.000 0.874 190 R HN 0.764 nan 8.270 nan 0.000 0.451 191 N N 0.711 119.491 118.700 0.133 0.000 2.313 191 N HA -0.083 4.657 4.740 0.000 0.000 0.207 191 N C -0.848 174.741 175.510 0.132 0.000 1.141 191 N CA 0.595 53.711 53.050 0.110 0.000 0.830 191 N CB -0.708 37.828 38.487 0.082 0.000 1.008 191 N HN 0.223 nan 8.380 nan 0.000 0.481 192 N N -0.954 117.842 118.700 0.159 0.000 2.696 192 N HA -0.242 4.498 4.740 0.000 0.000 0.249 192 N C -1.634 173.942 175.510 0.111 0.000 1.090 192 N CA 1.126 54.261 53.050 0.142 0.000 0.716 192 N CB -2.095 36.466 38.487 0.124 0.000 1.020 192 N HN 0.481 nan 8.380 nan 0.000 0.548 193 D N 0.059 120.548 120.400 0.149 0.000 2.280 193 D HA 0.215 4.855 4.640 0.000 0.000 0.236 193 D C 0.473 176.786 176.300 0.022 0.000 1.082 193 D CA -0.792 53.285 54.000 0.129 0.000 0.834 193 D CB 0.776 41.697 40.800 0.202 0.000 1.100 193 D HN 0.380 nan 8.370 nan 0.000 0.486 194 R N 2.097 122.578 120.500 -0.033 0.000 2.594 194 R HA 0.442 4.782 4.340 0.000 0.000 0.272 194 R C -2.403 173.784 176.300 -0.188 0.000 1.074 194 R CA -1.266 54.749 56.100 -0.142 0.000 1.105 194 R CB -0.110 30.156 30.300 -0.056 0.000 1.008 194 R HN 0.104 nan 8.270 nan 0.000 0.472 195 P HA 0.005 nan 4.420 nan 0.000 0.273 195 P C 0.331 177.596 177.300 -0.057 0.000 1.250 195 P CA -0.363 62.641 63.100 -0.159 0.000 0.793 195 P CB 0.826 32.402 31.700 -0.206 0.000 1.011 196 S N -0.297 115.402 115.700 -0.001 0.000 2.383 196 S HA -0.144 4.326 4.470 0.000 0.000 0.229 196 S C 2.121 176.713 174.600 -0.015 0.000 1.030 196 S CA 1.410 59.614 58.200 0.007 0.000 1.002 196 S CB -1.804 61.413 63.200 0.030 0.000 0.829 196 S HN 0.607 nan 8.310 nan 0.000 0.467 197 G N 1.819 110.603 108.800 -0.026 0.000 2.448 197 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 197 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 197 G C 0.609 175.462 174.900 -0.079 0.000 1.135 197 G CA 0.134 45.209 45.100 -0.042 0.000 0.784 197 G HN 0.435 nan 8.290 nan 0.000 0.543 198 I N 1.955 122.465 120.570 -0.101 0.000 2.634 198 I HA 0.145 4.315 4.170 0.000 0.000 0.284 198 I C 1.185 177.236 176.117 -0.109 0.000 1.124 198 I CA -0.884 60.320 61.300 -0.160 0.000 1.417 198 I CB 0.806 38.709 38.000 -0.161 0.000 1.396 198 I HN 0.130 nan 8.210 nan 0.000 0.571 199 S N 5.668 121.285 115.700 -0.139 0.000 2.600 199 S HA 0.116 4.586 4.470 0.000 0.000 0.265 199 S C 1.125 175.781 174.600 0.094 0.000 1.325 199 S CA -0.440 57.756 58.200 -0.006 0.000 1.002 199 S CB 1.086 64.310 63.200 0.040 0.000 0.921 199 S HN 0.661 nan 8.310 nan 0.000 0.554 200 E N 1.952 122.209 120.200 0.095 0.000 2.274 200 E HA -0.194 4.156 4.350 0.000 0.000 0.194 200 E C 1.727 178.392 176.600 0.109 0.000 0.996 200 E CA 0.675 57.125 56.400 0.085 0.000 0.840 200 E CB -0.403 29.325 29.700 0.046 0.000 0.772 200 E HN 0.899 nan 8.360 nan 0.000 0.491 201 R N 0.516 121.111 120.500 0.157 0.000 2.241 201 R HA 0.011 4.351 4.340 0.000 0.000 0.224 201 R C 0.501 176.772 176.300 -0.048 0.000 1.101 201 R CA 0.591 56.720 56.100 0.049 0.000 0.995 201 R CB -0.702 29.604 30.300 0.010 0.000 0.870 201 R HN 0.055 nan 8.270 nan 0.000 0.463 202 F N 2.967 122.877 119.950 -0.067 0.000 2.499 202 F HA 0.150 4.677 4.527 0.000 0.000 0.353 202 F C 0.165 175.908 175.800 -0.094 0.000 1.196 202 F CA -0.703 57.241 58.000 -0.094 0.000 1.244 202 F CB 0.709 39.672 39.000 -0.061 0.000 1.577 202 F HN -0.014 nan 8.300 nan 0.000 0.614 203 S N 1.532 117.220 115.700 -0.021 0.000 2.530 203 S HA 0.835 5.305 4.470 0.000 0.000 0.322 203 S C -0.230 174.322 174.600 -0.082 0.000 1.085 203 S CA -0.899 57.286 58.200 -0.024 0.000 1.096 203 S CB 1.486 64.672 63.200 -0.023 0.000 0.988 203 S HN 0.491 nan 8.310 nan 0.000 0.466 204 A N 2.839 125.629 122.820 -0.051 0.000 2.286 204 A HA 0.878 5.198 4.320 0.000 0.000 0.286 204 A C 0.569 178.161 177.584 0.013 0.000 1.097 204 A CA -0.264 51.731 52.037 -0.069 0.000 0.821 204 A CB 0.718 19.740 19.000 0.036 0.000 1.076 204 A HN 1.614 nan 8.150 nan 0.000 0.490 205 S N 0.719 116.441 115.700 0.037 0.000 2.903 205 S HA 0.868 5.338 4.470 0.000 0.000 0.314 205 S C -0.522 174.147 174.600 0.116 0.000 1.177 205 S CA -0.701 57.537 58.200 0.063 0.000 0.859 205 S CB 1.365 64.578 63.200 0.021 0.000 1.265 205 S HN 1.128 nan 8.310 nan 0.000 0.584 206 R N -1.084 119.469 120.500 0.088 0.000 2.710 206 R HA 0.629 4.969 4.340 0.000 0.000 0.270 206 R C -1.659 174.678 176.300 0.062 0.000 1.021 206 R CA -0.362 55.795 56.100 0.095 0.000 0.889 206 R CB 1.845 32.201 30.300 0.094 0.000 1.243 206 R HN 0.721 nan 8.270 nan 0.000 0.464 207 S N 0.984 116.719 115.700 0.058 0.000 2.825 207 S HA 0.358 4.828 4.470 0.000 0.000 0.242 207 S C 0.312 174.933 174.600 0.035 0.000 0.980 207 S CA -0.058 58.166 58.200 0.040 0.000 1.107 207 S CB 1.220 64.442 63.200 0.036 0.000 1.172 207 S HN 1.083 nan 8.310 nan 0.000 0.483 208 G N 3.446 112.267 108.800 0.035 0.000 4.257 208 G HA2 -0.282 3.678 3.960 0.000 0.000 0.270 208 G HA3 -0.282 3.678 3.960 0.000 0.000 0.270 208 G C 0.356 175.273 174.900 0.029 0.000 1.717 208 G CA 0.190 45.307 45.100 0.028 0.000 1.170 208 G HN 0.483 nan 8.290 nan 0.000 0.642 209 N N 1.177 119.894 118.700 0.028 0.000 2.236 209 N HA 0.239 4.979 4.740 0.000 0.000 0.196 209 N C -0.231 175.300 175.510 0.035 0.000 1.114 209 N CA 0.869 53.935 53.050 0.026 0.000 0.859 209 N CB 1.092 39.592 38.487 0.020 0.000 0.982 209 N HN 0.489 nan 8.380 nan 0.000 0.493 210 T N 0.381 114.964 114.554 0.048 0.000 2.965 210 T HA 0.504 4.854 4.350 0.000 0.000 0.306 210 T C -1.274 173.487 174.700 0.102 0.000 0.991 210 T CA -0.474 61.666 62.100 0.068 0.000 1.001 210 T CB 0.977 69.879 68.868 0.057 0.000 0.984 210 T HN 0.083 nan 8.240 nan 0.000 0.446 211 A N 3.783 126.695 122.820 0.154 0.000 2.301 211 A HA 0.714 5.034 4.320 0.000 0.000 0.298 211 A C 0.159 177.959 177.584 0.360 0.000 1.185 211 A CA -0.523 51.667 52.037 0.254 0.000 0.830 211 A CB 0.572 19.747 19.000 0.291 0.000 1.112 211 A HN 0.762 nan 8.150 nan 0.000 0.508 212 S N 2.126 117.960 115.700 0.222 0.000 2.498 212 S HA 0.459 4.929 4.470 0.000 0.000 0.324 212 S C -0.619 173.893 174.600 -0.148 0.000 1.071 212 S CA -0.476 57.756 58.200 0.054 0.000 1.113 212 S CB 0.915 64.113 63.200 -0.003 0.000 0.976 212 S HN 0.710 nan 8.310 nan 0.000 0.462 213 L N 3.708 124.598 121.223 -0.554 0.000 2.312 213 L HA 0.632 4.972 4.340 0.000 0.000 0.281 213 L C -0.348 176.185 176.870 -0.562 0.000 1.070 213 L CA 0.453 54.774 54.840 -0.866 0.000 0.805 213 L CB 1.078 42.005 42.059 -1.886 0.000 1.174 213 L HN 0.569 nan 8.230 nan 0.000 0.434 214 T N 6.830 121.130 114.554 -0.423 0.000 2.864 214 T HA 0.547 4.897 4.350 0.000 0.000 0.299 214 T C -0.197 174.256 174.700 -0.412 0.000 1.011 214 T CA -0.099 61.792 62.100 -0.347 0.000 0.975 214 T CB 0.383 69.116 68.868 -0.226 0.000 0.962 214 T HN 0.433 nan 8.240 nan 0.000 0.448 215 I N 4.268 124.531 120.570 -0.511 0.000 2.330 215 I HA 0.316 4.486 4.170 0.000 0.000 0.289 215 I C 0.837 176.690 176.117 -0.439 0.000 1.001 215 I CA -0.721 60.164 61.300 -0.691 0.000 1.193 215 I CB 1.343 38.794 38.000 -0.914 0.000 1.345 215 I HN 0.581 nan 8.210 nan 0.000 0.461 216 T N 1.437 115.783 114.554 -0.347 0.000 2.907 216 T HA 0.567 4.917 4.350 0.000 0.000 0.284 216 T C 0.738 175.340 174.700 -0.164 0.000 1.004 216 T CA -0.398 61.578 62.100 -0.205 0.000 1.063 216 T CB 1.653 70.439 68.868 -0.137 0.000 0.992 216 T HN 1.008 nan 8.240 nan 0.000 0.483 217 G N 2.081 110.814 108.800 -0.111 0.000 2.370 217 G HA2 -0.187 3.773 3.960 0.000 0.000 0.295 217 G HA3 -0.187 3.773 3.960 0.000 0.000 0.295 217 G C -0.089 174.773 174.900 -0.062 0.000 1.045 217 G CA -0.352 44.707 45.100 -0.067 0.000 1.199 217 G HN 0.937 nan 8.290 nan 0.000 0.513 218 L N 0.206 121.382 121.223 -0.079 0.000 2.543 218 L HA 0.210 4.550 4.340 0.000 0.000 0.285 218 L C 0.767 177.635 176.870 -0.004 0.000 1.236 218 L CA 0.391 55.196 54.840 -0.057 0.000 0.871 218 L CB 0.390 42.410 42.059 -0.064 0.000 1.121 218 L HN 0.401 nan 8.230 nan 0.000 0.501 219 Q N 3.546 123.368 119.800 0.036 0.000 2.544 219 Q HA 0.341 4.681 4.340 0.000 0.000 0.291 219 Q C -1.864 174.179 176.000 0.072 0.000 1.068 219 Q CA -1.773 54.061 55.803 0.052 0.000 0.785 219 Q CB 1.436 30.213 28.738 0.065 0.000 1.481 219 Q HN 0.233 nan 8.270 nan 0.000 0.430 220 P HA -0.162 nan 4.420 nan 0.000 0.218 220 P C 0.286 177.646 177.300 0.100 0.000 1.148 220 P CA 1.374 64.515 63.100 0.068 0.000 0.822 220 P CB 0.504 32.231 31.700 0.046 0.000 0.784 221 E N 0.328 120.587 120.200 0.100 0.000 2.118 221 E HA -0.183 4.167 4.350 0.000 0.000 0.195 221 E C 1.674 178.431 176.600 0.262 0.000 0.992 221 E CA 1.408 57.876 56.400 0.113 0.000 0.804 221 E CB -0.888 28.855 29.700 0.072 0.000 0.741 221 E HN 0.296 nan 8.360 nan 0.000 0.458 222 D N 1.032 121.597 120.400 0.274 0.000 2.117 222 D HA -0.120 4.520 4.640 0.000 0.000 0.197 222 D C 0.152 176.675 176.300 0.371 0.000 0.987 222 D CA 0.946 55.172 54.000 0.377 0.000 0.829 222 D CB -0.419 40.545 40.800 0.274 0.000 0.961 222 D HN 0.450 nan 8.370 nan 0.000 0.460 223 E N 0.624 120.978 120.200 0.258 0.000 2.491 223 E HA 0.298 4.648 4.350 0.000 0.000 0.250 223 E C -0.308 176.360 176.600 0.112 0.000 1.061 223 E CA -0.198 56.317 56.400 0.192 0.000 0.942 223 E CB 0.390 30.165 29.700 0.125 0.000 0.957 223 E HN 0.125 nan 8.360 nan 0.000 0.480 224 A N 3.633 126.454 122.820 0.001 0.000 2.511 224 A HA 0.357 4.677 4.320 0.000 0.000 0.293 224 A C -1.510 175.869 177.584 -0.342 0.000 1.098 224 A CA -1.064 50.748 52.037 -0.375 0.000 0.643 224 A CB 0.917 19.208 19.000 -1.181 0.000 1.302 224 A HN 0.591 nan 8.150 nan 0.000 0.446 225 D N -0.221 119.928 120.400 -0.419 0.000 2.339 225 D HA 0.536 5.176 4.640 0.000 0.000 0.245 225 D C -1.265 174.696 176.300 -0.566 0.000 1.115 225 D CA 1.226 55.031 54.000 -0.324 0.000 0.917 225 D CB 0.241 40.934 40.800 -0.177 0.000 1.192 225 D HN 0.349 nan 8.370 nan 0.000 0.428 226 Y N 0.419 120.609 120.300 -0.184 0.000 2.332 226 Y HA 0.302 4.852 4.550 0.000 0.000 0.325 226 Y C -0.932 174.958 175.900 -0.016 0.000 1.054 226 Y CA -0.922 57.201 58.100 0.038 0.000 1.119 226 Y CB 1.065 39.614 38.460 0.148 0.000 1.168 226 Y HN 0.244 nan 8.280 nan 0.000 0.439 227 Y N 2.163 122.637 120.300 0.290 0.000 2.377 227 Y HA 0.559 5.109 4.550 0.000 0.000 0.339 227 Y C 0.512 176.427 175.900 0.025 0.000 1.011 227 Y CA -1.250 56.952 58.100 0.169 0.000 1.093 227 Y CB 1.190 39.737 38.460 0.144 0.000 1.201 227 Y HN 0.708 nan 8.280 nan 0.000 0.455 228 c N 0.481 118.964 118.600 -0.195 0.000 2.347 228 c HA 0.956 5.526 4.570 0.000 0.000 0.366 228 c C -0.044 173.955 174.090 -0.152 0.000 1.241 228 c CA -0.717 55.244 56.329 -0.613 0.000 2.360 228 c CB 0.603 42.461 42.510 -1.086 0.000 2.290 228 c HN 0.919 nan 8.230 nan 0.000 0.587 229 S N -0.016 115.551 115.700 -0.223 0.000 2.547 229 S HA 0.865 5.335 4.470 0.000 0.000 0.270 229 S C -1.021 173.443 174.600 -0.227 0.000 1.150 229 S CA -0.441 57.619 58.200 -0.233 0.000 0.850 229 S CB 1.443 64.544 63.200 -0.166 0.000 1.118 229 S HN 1.132 nan 8.310 nan 0.000 0.461 230 T N 1.166 115.561 114.554 -0.265 0.000 2.830 230 T HA 0.379 4.729 4.350 0.000 0.000 0.322 230 T C -1.885 172.731 174.700 -0.139 0.000 1.501 230 T CA -0.724 61.282 62.100 -0.157 0.000 1.036 230 T CB 1.164 69.970 68.868 -0.104 0.000 1.379 230 T HN 0.775 nan 8.240 nan 0.000 0.493 231 W N 2.918 124.067 121.300 -0.251 0.000 2.356 231 W HA 0.405 5.065 4.660 0.000 0.000 0.311 231 W C -0.891 175.542 176.519 -0.144 0.000 1.328 231 W CA 0.214 57.421 57.345 -0.231 0.000 1.251 231 W CB 0.508 29.834 29.460 -0.223 0.000 1.280 231 W HN 0.724 nan 8.180 nan 0.000 0.524 232 D N 3.212 123.286 120.400 -0.544 0.000 2.359 232 D HA 0.097 4.737 4.640 0.000 0.000 0.230 232 D C 1.016 177.029 176.300 -0.477 0.000 1.118 232 D CA -0.118 53.664 54.000 -0.362 0.000 0.844 232 D CB 1.268 41.909 40.800 -0.266 0.000 1.059 232 D HN 0.235 nan 8.370 nan 0.000 0.493 233 S N 1.315 116.921 115.700 -0.157 0.000 2.650 233 S HA -0.046 4.424 4.470 0.000 0.000 0.219 233 S C 1.284 175.878 174.600 -0.010 0.000 0.960 233 S CA 0.194 58.400 58.200 0.010 0.000 0.925 233 S CB -0.153 63.165 63.200 0.196 0.000 0.775 233 S HN 0.349 nan 8.310 nan 0.000 0.525 234 S N 0.366 116.026 115.700 -0.066 0.000 2.539 234 S HA 0.404 4.874 4.470 0.000 0.000 0.221 234 S C 0.902 175.471 174.600 -0.053 0.000 0.987 234 S CA -0.467 57.711 58.200 -0.036 0.000 0.929 234 S CB -0.301 62.885 63.200 -0.024 0.000 0.832 234 S HN 0.494 nan 8.310 nan 0.000 0.492 235 L N 0.537 121.692 121.223 -0.113 0.000 3.217 235 L HA 0.396 4.736 4.340 0.000 0.000 0.288 235 L C 0.303 177.083 176.870 -0.150 0.000 1.202 235 L CA -0.248 54.534 54.840 -0.096 0.000 1.027 235 L CB 0.182 42.193 42.059 -0.080 0.000 1.427 235 L HN 0.170 nan 8.230 nan 0.000 0.600 236 S N 0.942 116.474 115.700 -0.280 0.000 3.521 236 S HA -0.172 4.298 4.470 0.000 0.000 0.362 236 S C 0.205 174.319 174.600 -0.810 0.000 1.044 236 S CA 0.753 58.698 58.200 -0.425 0.000 1.091 236 S CB -0.846 62.395 63.200 0.069 0.000 0.908 236 S HN 0.619 nan 8.310 nan 0.000 0.473 237 A N -0.197 122.038 122.820 -0.975 0.000 2.566 237 A HA 0.788 5.108 4.320 0.000 0.000 0.292 237 A C -0.345 176.827 177.584 -0.687 0.000 1.112 237 A CA -0.634 51.095 52.037 -0.514 0.000 0.707 237 A CB 1.371 20.446 19.000 0.125 0.000 1.302 237 A HN 0.629 nan 8.150 nan 0.000 0.409 238 V N 1.489 121.118 119.914 -0.474 0.000 2.432 238 V HA 0.466 4.586 4.120 0.000 0.000 0.271 238 V C 0.587 176.544 176.094 -0.229 0.000 1.046 238 V CA -0.382 61.658 62.300 -0.434 0.000 0.945 238 V CB 0.371 31.853 31.823 -0.569 0.000 0.992 238 V HN 0.995 nan 8.190 nan 0.000 0.471 239 V N 2.374 122.116 119.914 -0.285 0.000 2.837 239 V HA 0.779 4.899 4.120 0.000 0.000 0.310 239 V C -0.569 175.319 176.094 -0.344 0.000 1.059 239 V CA -0.513 61.707 62.300 -0.134 0.000 1.004 239 V CB 1.465 33.247 31.823 -0.069 0.000 1.045 239 V HN 0.537 nan 8.190 nan 0.000 0.465 240 F N 0.197 120.200 119.950 0.089 0.000 2.679 240 F HA 0.865 5.392 4.527 0.000 0.000 0.341 240 F C 0.998 176.850 175.800 0.086 0.000 1.095 240 F CA -0.243 57.819 58.000 0.102 0.000 1.004 240 F CB 1.458 40.551 39.000 0.156 0.000 1.388 240 F HN 0.879 nan 8.300 nan 0.000 0.505 241 G N -0.522 108.468 108.800 0.317 0.000 2.504 241 G HA2 0.419 4.379 3.960 0.000 0.000 0.288 241 G HA3 0.419 4.379 3.960 0.000 0.000 0.288 241 G C 0.816 175.869 174.900 0.254 0.000 1.182 241 G CA -0.218 44.997 45.100 0.192 0.000 0.894 241 G HN 0.907 nan 8.290 nan 0.000 0.521 242 G N -0.936 107.950 108.800 0.144 0.000 2.422 242 G HA2 0.427 4.387 3.960 0.000 0.000 0.218 242 G HA3 0.427 4.387 3.960 0.000 0.000 0.218 242 G C 0.876 175.805 174.900 0.049 0.000 1.140 242 G CA 1.162 46.337 45.100 0.126 0.000 0.775 242 G HN 1.784 nan 8.290 nan 0.000 0.545 243 G N -2.919 105.813 108.800 -0.113 0.000 2.353 243 G HA2 0.430 4.390 3.960 0.000 0.000 0.308 243 G HA3 0.430 4.390 3.960 0.000 0.000 0.308 243 G C -0.791 173.999 174.900 -0.183 0.000 1.418 243 G CA 0.240 45.100 45.100 -0.399 0.000 0.966 243 G HN 0.765 nan 8.290 nan 0.000 0.638 244 T N 0.384 114.838 114.554 -0.168 0.000 3.446 244 T HA 0.346 4.696 4.350 0.000 0.000 0.274 244 T C -0.227 174.499 174.700 0.044 0.000 0.834 244 T CA -0.390 61.704 62.100 -0.009 0.000 1.479 244 T CB -0.466 68.447 68.868 0.075 0.000 0.880 244 T HN 0.650 nan 8.240 nan 0.000 0.567 245 K N 2.655 123.055 120.400 0.001 0.000 2.472 245 K HA 0.177 4.497 4.320 0.000 0.000 0.280 245 K C 0.106 176.751 176.600 0.075 0.000 1.028 245 K CA -0.336 55.967 56.287 0.028 0.000 1.045 245 K CB 0.657 33.157 32.500 -0.000 0.000 0.902 245 K HN 0.370 nan 8.250 nan 0.000 0.478 246 L N 2.532 123.842 121.223 0.146 0.000 2.357 246 L HA 0.265 4.605 4.340 0.000 0.000 0.273 246 L C -0.468 176.447 176.870 0.075 0.000 1.080 246 L CA 0.493 55.400 54.840 0.111 0.000 0.803 246 L CB 1.732 43.902 42.059 0.184 0.000 1.174 246 L HN 0.542 nan 8.230 nan 0.000 0.443 247 T N 3.827 118.404 114.554 0.040 0.000 2.937 247 T HA 0.471 4.821 4.350 0.000 0.000 0.297 247 T C -0.913 173.801 174.700 0.023 0.000 0.991 247 T CA -0.422 61.699 62.100 0.035 0.000 0.990 247 T CB 1.439 70.320 68.868 0.022 0.000 0.991 247 T HN 0.335 nan 8.240 nan 0.000 0.440 248 V N 4.688 124.621 119.914 0.032 0.000 2.432 248 V HA 0.462 4.582 4.120 0.000 0.000 0.275 248 V C -0.048 176.055 176.094 0.014 0.000 1.043 248 V CA -0.593 61.719 62.300 0.021 0.000 0.925 248 V CB 1.074 32.918 31.823 0.034 0.000 0.985 248 V HN 0.642 nan 8.190 nan 0.000 0.466 249 L N 0.000 121.225 121.223 0.004 0.000 2.949 249 L HA 0.000 4.340 4.340 0.000 0.000 0.249 249 L CA 0.000 54.841 54.840 0.002 0.000 0.813 249 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502