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_U DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVSXXXXXXX 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 0.000 175.915 176.000 -0.142 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 V N -0.690 119.068 119.914 -0.261 0.000 2.447 2 V HA 0.514 4.634 4.120 -0.000 0.000 0.292 2 V C -0.790 175.171 176.094 -0.221 0.000 1.021 2 V CA -0.701 61.412 62.300 -0.311 0.000 0.850 2 V CB 1.577 33.062 31.823 -0.563 0.000 1.005 2 V HN 0.746 nan 8.190 nan 0.000 0.426 3 Q N 4.613 124.336 119.800 -0.129 0.000 2.296 3 Q HA 0.562 4.902 4.340 -0.000 0.000 0.262 3 Q C -0.751 175.207 176.000 -0.071 0.000 0.981 3 Q CA -0.073 55.685 55.803 -0.074 0.000 0.905 3 Q CB 2.251 30.959 28.738 -0.050 0.000 1.186 3 Q HN 0.848 nan 8.270 nan 0.000 0.399 4 L N 3.005 124.208 121.223 -0.033 0.000 2.287 4 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 4 L C -0.162 176.709 176.870 0.002 0.000 1.022 4 L CA -1.024 53.801 54.840 -0.025 0.000 0.814 4 L CB 1.635 43.692 42.059 -0.004 0.000 1.217 4 L HN 0.415 nan 8.230 nan 0.000 0.420 5 V N 0.853 120.758 119.914 -0.015 0.000 2.581 5 V HA 0.634 4.754 4.120 -0.000 0.000 0.303 5 V C -0.426 175.677 176.094 0.015 0.000 1.041 5 V CA -0.589 61.714 62.300 0.006 0.000 0.907 5 V CB 1.690 33.509 31.823 -0.007 0.000 0.994 5 V HN 0.829 nan 8.190 nan 0.000 0.442 6 Q N 1.654 121.484 119.800 0.050 0.000 2.990 6 Q HA 0.549 4.889 4.340 -0.000 0.000 0.255 6 Q C -0.022 176.021 176.000 0.073 0.000 1.040 6 Q CA -0.786 55.070 55.803 0.089 0.000 0.897 6 Q CB 1.626 30.449 28.738 0.143 0.000 1.429 6 Q HN 0.902 nan 8.270 nan 0.000 0.497 7 S N -0.794 114.962 115.700 0.092 0.000 2.608 7 S HA 0.382 4.852 4.470 -0.000 0.000 0.261 7 S C 0.133 174.759 174.600 0.044 0.000 1.314 7 S CA -0.089 58.146 58.200 0.058 0.000 0.992 7 S CB 0.266 63.495 63.200 0.049 0.000 0.935 7 S HN 0.593 nan 8.310 nan 0.000 0.564 8 G N 0.580 109.396 108.800 0.028 0.000 2.606 8 G HA2 0.515 4.475 3.960 -0.000 0.000 0.252 8 G HA3 0.515 4.475 3.960 -0.000 0.000 0.252 8 G C -0.081 174.827 174.900 0.014 0.000 1.206 8 G CA -0.194 44.917 45.100 0.020 0.000 0.861 8 G HN 1.093 nan 8.290 nan 0.000 0.561 9 A N 0.729 123.555 122.820 0.010 0.000 2.524 9 A HA 0.391 4.711 4.320 -0.000 0.000 0.250 9 A C 0.474 178.057 177.584 -0.001 0.000 1.078 9 A CA 0.192 52.233 52.037 0.006 0.000 0.761 9 A CB 0.058 19.060 19.000 0.004 0.000 1.012 9 A HN 0.643 nan 8.150 nan 0.000 0.500 10 E N 1.259 121.455 120.200 -0.007 0.000 2.191 10 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 10 E C -1.298 175.293 176.600 -0.014 0.000 0.948 10 E CA -0.769 55.620 56.400 -0.018 0.000 0.802 10 E CB 2.167 31.845 29.700 -0.037 0.000 1.137 10 E HN 0.353 nan 8.360 nan 0.000 0.397 11 V N 3.916 123.821 119.914 -0.015 0.000 2.443 11 V HA 0.303 4.423 4.120 -0.000 0.000 0.293 11 V C -0.191 175.893 176.094 -0.016 0.000 1.021 11 V CA -0.764 61.529 62.300 -0.011 0.000 0.848 11 V CB 1.256 33.076 31.823 -0.006 0.000 0.998 11 V HN 0.519 nan 8.190 nan 0.000 0.424 12 K N 3.271 123.660 120.400 -0.018 0.000 2.331 12 K HA 0.714 5.034 4.320 -0.000 0.000 0.238 12 K C -0.793 175.799 176.600 -0.014 0.000 1.058 12 K CA -0.936 55.338 56.287 -0.022 0.000 0.871 12 K CB 2.283 34.762 32.500 -0.035 0.000 1.292 12 K HN 0.457 nan 8.250 nan 0.000 0.470 13 K N 1.184 121.574 120.400 -0.016 0.000 2.208 13 K HA 0.453 4.773 4.320 -0.000 0.000 0.247 13 K C -2.492 174.101 176.600 -0.011 0.000 0.953 13 K CA -1.953 54.328 56.287 -0.011 0.000 0.837 13 K CB 1.097 33.591 32.500 -0.010 0.000 1.131 13 K HN 0.228 nan 8.250 nan 0.000 0.431 14 P HA -0.063 nan 4.420 nan 0.000 0.266 14 P C 0.399 177.694 177.300 -0.008 0.000 1.193 14 P CA 0.719 63.817 63.100 -0.004 0.000 0.770 14 P CB 0.290 31.990 31.700 0.001 0.000 0.836 15 G N 0.662 109.457 108.800 -0.008 0.000 2.176 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 15 G C 0.318 175.206 174.900 -0.020 0.000 1.024 15 G CA 0.415 45.508 45.100 -0.012 0.000 0.755 15 G HN 0.820 nan 8.290 nan 0.000 0.507 16 S N -1.612 114.073 115.700 -0.026 0.000 2.753 16 S HA 0.888 5.358 4.470 -0.000 0.000 0.302 16 S C -0.066 174.505 174.600 -0.049 0.000 1.104 16 S CA 0.104 58.283 58.200 -0.035 0.000 0.968 16 S CB 2.258 65.438 63.200 -0.034 0.000 1.278 16 S HN 0.804 nan 8.310 nan 0.000 0.549 17 S N 0.581 116.245 115.700 -0.060 0.000 2.647 17 S HA 0.631 5.101 4.470 -0.000 0.000 0.300 17 S C -0.294 174.249 174.600 -0.096 0.000 1.129 17 S CA -0.676 57.475 58.200 -0.080 0.000 1.029 17 S CB 1.226 64.382 63.200 -0.074 0.000 1.007 17 S HN 1.003 nan 8.310 nan 0.000 0.484 18 V N 0.755 120.590 119.914 -0.132 0.000 3.109 18 V HA 0.770 4.890 4.120 -0.000 0.000 0.317 18 V C -0.259 175.733 176.094 -0.170 0.000 1.074 18 V CA -0.631 61.575 62.300 -0.156 0.000 1.033 18 V CB 1.330 33.024 31.823 -0.216 0.000 1.111 18 V HN 0.683 nan 8.190 nan 0.000 0.458 19 K N 1.737 122.044 120.400 -0.154 0.000 2.950 19 K HA 0.397 4.717 4.320 -0.000 0.000 0.199 19 K C -1.399 175.145 176.600 -0.093 0.000 1.144 19 K CA -0.253 55.960 56.287 -0.123 0.000 0.983 19 K CB 1.558 34.014 32.500 -0.072 0.000 1.187 19 K HN 0.678 nan 8.250 nan 0.000 0.595 20 V N 2.536 122.312 119.914 -0.230 0.000 2.470 20 V HA 0.141 4.261 4.120 -0.000 0.000 0.276 20 V C 0.903 176.972 176.094 -0.040 0.000 1.040 20 V CA -0.140 62.043 62.300 -0.196 0.000 1.008 20 V CB 0.995 32.560 31.823 -0.431 0.000 0.990 20 V HN 0.661 nan 8.190 nan 0.000 0.477 21 S N 4.920 120.706 115.700 0.143 0.000 2.745 21 S HA 0.722 5.192 4.470 -0.000 0.000 0.292 21 S C -0.536 174.212 174.600 0.246 0.000 1.133 21 S CA -0.593 57.695 58.200 0.148 0.000 0.998 21 S CB 1.954 65.153 63.200 -0.001 0.000 1.087 21 S HN 1.010 nan 8.310 nan 0.000 0.551 22 c N 1.527 120.171 118.600 0.074 0.000 2.871 22 c HA 0.686 5.256 4.570 -0.000 0.000 0.378 22 c C -0.697 173.321 174.090 -0.120 0.000 1.052 22 c CA -0.129 56.202 56.329 0.004 0.000 1.250 22 c CB 0.440 42.893 42.510 -0.096 0.000 1.689 22 c HN 0.974 nan 8.230 nan 0.000 0.506 23 T N 3.813 118.296 114.554 -0.119 0.000 2.792 23 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 23 T C -0.245 174.350 174.700 -0.175 0.000 0.990 23 T CA 0.156 62.146 62.100 -0.184 0.000 0.960 23 T CB 1.365 70.145 68.868 -0.147 0.000 0.939 23 T HN 0.828 nan 8.240 nan 0.000 0.439 24 S N 1.771 117.307 115.700 -0.273 0.000 2.562 24 S HA 0.295 4.765 4.470 -0.000 0.000 0.275 24 S C 1.566 176.063 174.600 -0.171 0.000 1.281 24 S CA -0.395 57.691 58.200 -0.190 0.000 1.045 24 S CB 1.012 64.123 63.200 -0.148 0.000 0.962 24 S HN 0.786 nan 8.310 nan 0.000 0.503 25 S N 3.020 118.652 115.700 -0.113 0.000 2.388 25 S HA 0.002 4.472 4.470 -0.000 0.000 0.223 25 S C 0.648 175.204 174.600 -0.074 0.000 1.034 25 S CA 0.522 58.666 58.200 -0.093 0.000 0.963 25 S CB -0.473 62.674 63.200 -0.088 0.000 0.827 25 S HN 0.883 nan 8.310 nan 0.000 0.481 26 E N 0.218 120.380 120.200 -0.064 0.000 2.283 26 E HA 0.340 4.690 4.350 -0.000 0.000 0.267 26 E C 0.536 177.151 176.600 0.025 0.000 1.045 26 E CA -0.595 55.786 56.400 -0.031 0.000 0.884 26 E CB 1.421 31.087 29.700 -0.056 0.000 1.106 26 E HN 0.028 nan 8.360 nan 0.000 0.408 27 V N 1.608 121.547 119.914 0.042 0.000 3.129 27 V HA -0.088 4.032 4.120 -0.000 0.000 0.259 27 V C 1.164 177.346 176.094 0.146 0.000 1.116 27 V CA 1.788 64.135 62.300 0.078 0.000 1.127 27 V CB -0.140 31.712 31.823 0.049 0.000 0.742 27 V HN 0.869 nan 8.190 nan 0.000 0.474 28 T N -2.397 112.251 114.554 0.157 0.000 3.688 28 T HA 0.141 4.491 4.350 -0.000 0.000 0.307 28 T C 0.336 175.250 174.700 0.357 0.000 1.382 28 T CA -0.243 62.008 62.100 0.251 0.000 1.136 28 T CB -0.050 68.999 68.868 0.302 0.000 1.207 28 T HN 0.416 nan 8.240 nan 0.000 0.854 29 F N 2.074 122.121 119.950 0.161 0.000 2.637 29 F HA 0.153 4.680 4.527 0.000 0.000 0.284 29 F C 2.077 177.995 175.800 0.198 0.000 1.105 29 F CA 0.375 58.469 58.000 0.156 0.000 1.356 29 F CB -0.185 38.840 39.000 0.041 0.000 1.096 29 F HN 0.439 nan 8.300 nan 0.000 0.616 30 S N 0.904 116.480 115.700 -0.206 0.000 2.381 30 S HA -0.315 4.155 4.470 -0.000 0.000 0.230 30 S C 1.973 176.408 174.600 -0.274 0.000 1.052 30 S CA 1.953 59.958 58.200 -0.324 0.000 1.068 30 S CB -1.597 61.548 63.200 -0.092 0.000 0.918 30 S HN 0.564 nan 8.310 nan 0.000 0.448 31 S N 0.720 116.336 115.700 -0.139 0.000 2.522 31 S HA 0.229 4.699 4.470 -0.000 0.000 0.227 31 S C 0.059 174.411 174.600 -0.413 0.000 0.986 31 S CA -0.056 57.962 58.200 -0.303 0.000 0.929 31 S CB -0.535 62.386 63.200 -0.465 0.000 0.769 31 S HN 0.444 nan 8.310 nan 0.000 0.529 32 F N 1.920 121.795 119.950 -0.125 0.000 2.458 32 F HA 0.673 5.200 4.527 0.000 0.000 0.336 32 F C 0.501 176.235 175.800 -0.111 0.000 1.114 32 F CA -1.449 56.507 58.000 -0.072 0.000 0.987 32 F CB 1.069 40.046 39.000 -0.038 0.000 1.130 32 F HN 0.031 nan 8.300 nan 0.000 0.458 33 A N 5.031 127.892 122.820 0.068 0.000 2.491 33 A HA 0.462 4.782 4.320 -0.000 0.000 0.261 33 A C -0.193 177.417 177.584 0.044 0.000 1.101 33 A CA -0.085 51.958 52.037 0.010 0.000 0.772 33 A CB -0.243 18.729 19.000 -0.047 0.000 1.043 33 A HN 0.786 nan 8.150 nan 0.000 0.501 34 I N 2.218 122.805 120.570 0.029 0.000 2.437 34 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 34 I C 0.071 176.209 176.117 0.034 0.000 0.984 34 I CA 0.038 61.341 61.300 0.005 0.000 1.214 34 I CB 1.995 39.980 38.000 -0.025 0.000 1.365 34 I HN 0.741 nan 8.210 nan 0.000 0.469 35 S N 3.675 119.377 115.700 0.003 0.000 2.595 35 S HA 0.549 5.019 4.470 -0.000 0.000 0.281 35 S C -1.561 172.935 174.600 -0.174 0.000 1.117 35 S CA -0.820 57.459 58.200 0.132 0.000 0.873 35 S CB 1.412 64.999 63.200 0.646 0.000 1.108 35 S HN 0.446 nan 8.310 nan 0.000 0.477 36 W N 0.564 121.884 121.300 0.034 0.000 2.570 36 W HA 0.725 5.385 4.660 -0.000 0.000 0.337 36 W C -0.980 175.539 176.519 -0.001 0.000 1.067 36 W CA -0.549 56.805 57.345 0.015 0.000 1.229 36 W CB 1.577 31.034 29.460 -0.005 0.000 1.355 36 W HN 0.434 nan 8.180 nan 0.000 0.555 37 V N 3.456 123.554 119.914 0.307 0.000 2.671 37 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 37 V C -0.231 175.968 176.094 0.176 0.000 1.115 37 V CA -1.276 61.148 62.300 0.205 0.000 0.918 37 V CB 0.961 32.841 31.823 0.094 0.000 1.036 37 V HN 0.642 nan 8.190 nan 0.000 0.445 38 R N 3.671 124.175 120.500 0.007 0.000 2.607 38 R HA 0.882 5.222 4.340 -0.000 0.000 0.261 38 R C -0.626 175.575 176.300 -0.165 0.000 1.051 38 R CA -0.755 55.197 56.100 -0.247 0.000 1.110 38 R CB 1.724 31.550 30.300 -0.790 0.000 1.158 38 R HN 0.731 nan 8.270 nan 0.000 0.543 39 Q N 1.017 120.696 119.800 -0.202 0.000 2.281 39 Q HA 0.530 4.870 4.340 -0.000 0.000 0.263 39 Q C -1.718 174.207 176.000 -0.124 0.000 0.989 39 Q CA -0.934 54.796 55.803 -0.121 0.000 0.852 39 Q CB 2.140 30.834 28.738 -0.072 0.000 1.337 39 Q HN 0.800 nan 8.270 nan 0.000 0.418 40 A N 3.753 126.525 122.820 -0.079 0.000 2.366 40 A HA 0.565 4.885 4.320 -0.000 0.000 0.249 40 A C -2.205 175.360 177.584 -0.030 0.000 1.084 40 A CA -1.236 50.769 52.037 -0.055 0.000 0.794 40 A CB -0.426 18.562 19.000 -0.020 0.000 1.034 40 A HN 0.670 nan 8.150 nan 0.000 0.491 41 P HA 0.150 nan 4.420 nan 0.000 0.260 41 P C 0.891 178.193 177.300 0.003 0.000 1.172 41 P CA 2.117 65.210 63.100 -0.011 0.000 0.760 41 P CB 0.201 31.896 31.700 -0.009 0.000 0.773 42 G N 1.811 110.617 108.800 0.009 0.000 2.203 42 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 42 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 42 G C 0.123 175.043 174.900 0.033 0.000 1.012 42 G CA 0.130 45.242 45.100 0.021 0.000 0.749 42 G HN 0.589 nan 8.290 nan 0.000 0.512 43 Q N -1.749 118.074 119.800 0.039 0.000 3.232 43 Q HA 0.707 5.047 4.340 -0.000 0.000 0.348 43 Q C 0.613 176.669 176.000 0.093 0.000 0.877 43 Q CA -0.568 55.271 55.803 0.060 0.000 0.835 43 Q CB 1.021 29.785 28.738 0.044 0.000 1.450 43 Q HN 0.501 nan 8.270 nan 0.000 0.471 44 G N -0.142 108.722 108.800 0.107 0.000 3.211 44 G HA2 0.562 4.522 3.960 -0.000 0.000 0.262 44 G HA3 0.562 4.522 3.960 -0.000 0.000 0.262 44 G C -1.148 173.729 174.900 -0.039 0.000 1.352 44 G CA -0.561 44.628 45.100 0.148 0.000 1.004 44 G HN 0.171 nan 8.290 nan 0.000 0.559 45 L N 0.481 121.581 121.223 -0.205 0.000 2.350 45 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 45 L C -0.080 176.697 176.870 -0.156 0.000 1.099 45 L CA 0.073 54.635 54.840 -0.462 0.000 0.808 45 L CB 1.196 42.485 42.059 -1.283 0.000 1.149 45 L HN 0.710 nan 8.230 nan 0.000 0.442 46 E N 2.394 122.589 120.200 -0.007 0.000 2.294 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.272 46 E C -1.681 175.153 176.600 0.390 0.000 0.896 46 E CA -0.637 55.931 56.400 0.280 0.000 0.802 46 E CB 1.296 31.139 29.700 0.238 0.000 1.267 46 E HN 0.480 nan 8.360 nan 0.000 0.406 47 W N 7.116 128.657 121.300 0.402 0.000 2.437 47 W HA 0.225 4.885 4.660 0.000 0.000 0.312 47 W C -0.241 176.463 176.519 0.308 0.000 1.242 47 W CA -0.272 57.288 57.345 0.359 0.000 1.340 47 W CB 0.467 30.163 29.460 0.393 0.000 1.327 47 W HN 0.719 nan 8.180 nan 0.000 0.476 48 L N 4.974 126.082 121.223 -0.191 0.000 1.988 48 L HA 0.292 4.632 4.340 -0.000 0.000 0.207 48 L C 1.561 178.068 176.870 -0.605 0.000 1.071 48 L CA 2.123 56.767 54.840 -0.326 0.000 0.744 48 L CB -1.010 40.867 42.059 -0.303 0.000 0.893 48 L HN 0.599 nan 8.230 nan 0.000 0.433 49 G N -2.913 105.253 108.800 -1.056 0.000 2.355 49 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 49 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 49 G C -1.414 173.197 174.900 -0.482 0.000 1.507 49 G CA -0.194 44.230 45.100 -1.127 0.000 0.823 49 G HN 0.238 nan 8.290 nan 0.000 0.569 50 G N -0.623 108.121 108.800 -0.093 0.000 2.707 50 G HA2 0.650 4.610 3.960 -0.000 0.000 0.299 50 G HA3 0.650 4.610 3.960 -0.000 0.000 0.299 50 G C -1.323 173.636 174.900 0.099 0.000 1.442 50 G CA -0.497 44.742 45.100 0.231 0.000 1.009 50 G HN 0.890 nan 8.290 nan 0.000 0.515 51 I N 1.419 122.044 120.570 0.092 0.000 2.577 51 I HA 0.679 4.849 4.170 -0.000 0.000 0.305 51 I C 0.364 176.507 176.117 0.043 0.000 0.986 51 I CA -0.609 60.729 61.300 0.063 0.000 1.189 51 I CB 2.278 40.348 38.000 0.116 0.000 1.355 51 I HN 0.327 nan 8.210 nan 0.000 0.476 52 S N 7.511 123.233 115.700 0.038 0.000 2.488 52 S HA 0.477 4.947 4.470 -0.000 0.000 0.310 52 S C -1.894 172.734 174.600 0.045 0.000 1.093 52 S CA -1.522 56.701 58.200 0.038 0.000 1.129 52 S CB 0.533 63.778 63.200 0.075 0.000 0.989 52 S HN 0.483 nan 8.310 nan 0.000 0.479 53 P HA -0.146 nan 4.420 nan 0.000 0.218 53 P C 1.530 178.764 177.300 -0.111 0.000 1.148 53 P CA 0.810 63.846 63.100 -0.107 0.000 0.822 53 P CB 0.053 31.493 31.700 -0.433 0.000 0.784 54 M N -1.807 117.688 119.600 -0.175 0.000 2.082 54 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 54 M C 1.210 177.247 176.300 -0.438 0.000 1.069 54 M CA 2.197 57.280 55.300 -0.362 0.000 1.102 54 M CB -0.689 31.617 32.600 -0.490 0.000 1.336 54 M HN -0.178 nan 8.290 nan 0.000 0.404 55 F N -1.319 118.654 119.950 0.039 0.000 2.727 55 F HA 0.423 4.950 4.527 0.000 0.000 0.302 55 F C 1.642 177.468 175.800 0.043 0.000 1.107 55 F CA 0.324 58.352 58.000 0.046 0.000 1.277 55 F CB -0.145 38.895 39.000 0.066 0.000 1.079 55 F HN 0.307 nan 8.300 nan 0.000 0.594 56 G N 1.028 109.942 108.800 0.190 0.000 2.179 56 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 56 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 56 G C 0.120 175.102 174.900 0.136 0.000 1.010 56 G CA 0.537 45.724 45.100 0.146 0.000 0.736 56 G HN 0.245 nan 8.290 nan 0.000 0.513 57 T N 3.066 117.701 114.554 0.135 0.000 2.794 57 T HA 0.526 4.876 4.350 -0.000 0.000 0.304 57 T C -1.974 172.744 174.700 0.030 0.000 0.973 57 T CA -0.676 61.470 62.100 0.076 0.000 0.972 57 T CB 2.172 71.064 68.868 0.039 0.000 0.952 57 T HN 0.310 nan 8.240 nan 0.000 0.509 58 P HA 0.484 nan 4.420 nan 0.000 0.283 58 P C -0.859 176.297 177.300 -0.240 0.000 1.271 58 P CA -0.989 62.026 63.100 -0.143 0.000 0.841 58 P CB 1.054 32.634 31.700 -0.200 0.000 1.122 59 N N -0.272 118.236 118.700 -0.319 0.000 2.292 59 N HA 0.582 5.322 4.740 -0.000 0.000 0.303 59 N C -1.116 174.079 175.510 -0.525 0.000 1.140 59 N CA -0.379 52.576 53.050 -0.160 0.000 0.788 59 N CB 1.262 39.941 38.487 0.320 0.000 1.361 59 N HN 0.380 nan 8.380 nan 0.000 0.489 60 Y N -0.471 119.926 120.300 0.161 0.000 2.609 60 Y HA 0.701 5.251 4.550 -0.000 0.000 0.342 60 Y C -0.224 175.765 175.900 0.148 0.000 1.058 60 Y CA -1.532 56.577 58.100 0.014 0.000 1.055 60 Y CB 1.367 39.850 38.460 0.038 0.000 1.292 60 Y HN 0.516 nan 8.280 nan 0.000 0.476 61 A N 1.219 124.221 122.820 0.304 0.000 2.401 61 A HA 0.178 4.498 4.320 -0.000 0.000 0.259 61 A C 0.931 178.648 177.584 0.222 0.000 1.103 61 A CA -0.513 51.726 52.037 0.337 0.000 0.789 61 A CB 0.515 19.767 19.000 0.420 0.000 1.035 61 A HN 0.916 nan 8.150 nan 0.000 0.491 62 Q N 1.612 121.494 119.800 0.137 0.000 2.118 62 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 62 Q C 1.726 177.714 176.000 -0.020 0.000 0.998 62 Q CA 2.243 58.080 55.803 0.057 0.000 0.872 62 Q CB -0.301 28.451 28.738 0.024 0.000 0.925 62 Q HN 0.887 nan 8.270 nan 0.000 0.414 63 K N -0.179 120.160 120.400 -0.101 0.000 2.089 63 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 63 K C 0.478 176.727 176.600 -0.584 0.000 1.048 63 K CA 1.313 57.357 56.287 -0.406 0.000 0.926 63 K CB 0.008 32.132 32.500 -0.627 0.000 0.714 63 K HN 0.102 nan 8.250 nan 0.000 0.448 64 F N -0.068 119.896 119.950 0.023 0.000 2.879 64 F HA 0.194 4.721 4.527 0.000 0.000 0.354 64 F C 1.168 176.919 175.800 -0.081 0.000 1.291 64 F CA -0.735 57.251 58.000 -0.024 0.000 1.238 64 F CB 0.580 39.568 39.000 -0.021 0.000 1.005 64 F HN -0.075 nan 8.300 nan 0.000 0.508 65 Q N 1.570 121.399 119.800 0.048 0.000 1.975 65 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 65 Q C 2.312 178.225 176.000 -0.147 0.000 0.990 65 Q CA 2.485 58.291 55.803 0.006 0.000 0.845 65 Q CB -0.599 28.157 28.738 0.030 0.000 0.913 65 Q HN 0.489 nan 8.270 nan 0.000 0.420 66 G N -0.824 107.914 108.800 -0.103 0.000 2.796 66 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.210 66 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.210 66 G C 1.266 176.086 174.900 -0.134 0.000 1.146 66 G CA -0.029 44.991 45.100 -0.132 0.000 0.779 66 G HN 0.225 nan 8.290 nan 0.000 0.535 67 R N 0.633 121.083 120.500 -0.083 0.000 2.313 67 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 67 R C -0.766 175.486 176.300 -0.080 0.000 0.958 67 R CA 0.302 56.373 56.100 -0.049 0.000 1.047 67 R CB -0.057 30.254 30.300 0.019 0.000 0.955 67 R HN 0.143 nan 8.270 nan 0.000 0.481 68 V N 0.992 120.797 119.914 -0.183 0.000 2.612 68 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 68 V C -0.663 175.182 176.094 -0.415 0.000 1.059 68 V CA -0.765 61.388 62.300 -0.244 0.000 0.886 68 V CB 2.106 33.816 31.823 -0.189 0.000 1.007 68 V HN 0.251 nan 8.190 nan 0.000 0.426 69 T N 3.724 118.154 114.554 -0.207 0.000 2.892 69 T HA 0.681 5.031 4.350 -0.000 0.000 0.311 69 T C -0.652 174.099 174.700 0.086 0.000 1.033 69 T CA -0.536 61.522 62.100 -0.070 0.000 0.991 69 T CB 1.318 70.153 68.868 -0.055 0.000 0.981 69 T HN 0.633 nan 8.240 nan 0.000 0.457 70 I N 1.994 122.743 120.570 0.299 0.000 2.441 70 I HA 0.852 5.022 4.170 -0.000 0.000 0.295 70 I C -0.527 175.746 176.117 0.260 0.000 0.994 70 I CA -0.502 60.948 61.300 0.250 0.000 1.144 70 I CB 1.416 39.589 38.000 0.288 0.000 1.314 70 I HN 0.913 nan 8.210 nan 0.000 0.445 71 T N 2.538 117.255 114.554 0.272 0.000 2.812 71 T HA 0.913 5.263 4.350 -0.000 0.000 0.294 71 T C -0.871 174.027 174.700 0.330 0.000 1.159 71 T CA -0.602 61.654 62.100 0.259 0.000 1.008 71 T CB 1.709 70.704 68.868 0.212 0.000 1.289 71 T HN 1.345 nan 8.240 nan 0.000 0.514 72 A N 0.982 123.977 122.820 0.292 0.000 2.408 72 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 72 A C -1.296 176.474 177.584 0.310 0.000 1.040 72 A CA -0.713 51.517 52.037 0.321 0.000 0.707 72 A CB 1.537 20.714 19.000 0.295 0.000 1.235 72 A HN 0.939 nan 8.150 nan 0.000 0.418 73 D N 2.250 122.851 120.400 0.333 0.000 2.380 73 D HA 0.251 4.891 4.640 -0.000 0.000 0.230 73 D C 1.161 177.617 176.300 0.260 0.000 1.154 73 D CA 0.010 54.170 54.000 0.267 0.000 0.859 73 D CB 0.816 41.786 40.800 0.284 0.000 1.045 73 D HN 0.478 nan 8.370 nan 0.000 0.495 74 Q N 1.978 121.928 119.800 0.250 0.000 2.096 74 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 74 Q C 1.622 177.738 176.000 0.193 0.000 0.982 74 Q CA 1.253 57.229 55.803 0.287 0.000 0.850 74 Q CB -0.202 28.629 28.738 0.155 0.000 0.901 74 Q HN 0.545 nan 8.270 nan 0.000 0.422 75 S N 0.336 116.107 115.700 0.119 0.000 2.400 75 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 75 S C 1.739 176.359 174.600 0.033 0.000 1.025 75 S CA 1.704 59.946 58.200 0.070 0.000 0.993 75 S CB -0.100 63.136 63.200 0.060 0.000 0.808 75 S HN 0.600 nan 8.310 nan 0.000 0.478 76 T N -2.188 112.374 114.554 0.013 0.000 3.252 76 T HA 0.430 4.780 4.350 -0.000 0.000 0.286 76 T C 0.188 174.772 174.700 -0.193 0.000 1.013 76 T CA -0.478 61.592 62.100 -0.049 0.000 0.914 76 T CB -0.324 68.544 68.868 0.001 0.000 1.131 76 T HN 0.363 nan 8.240 nan 0.000 0.529 77 R N 1.146 121.436 120.500 -0.350 0.000 3.225 77 R HA -0.126 4.214 4.340 -0.000 0.000 0.245 77 R C -0.648 175.127 176.300 -0.874 0.000 0.928 77 R CA 0.912 56.410 56.100 -1.003 0.000 0.632 77 R CB -2.281 27.584 30.300 -0.724 0.000 1.038 77 R HN 0.563 nan 8.270 nan 0.000 0.461 78 T N -0.730 113.501 114.554 -0.538 0.000 2.930 78 T HA 0.804 5.154 4.350 -0.000 0.000 0.290 78 T C -0.505 174.098 174.700 -0.162 0.000 1.052 78 T CA -0.274 61.594 62.100 -0.387 0.000 1.017 78 T CB 2.174 70.769 68.868 -0.455 0.000 1.137 78 T HN 0.316 nan 8.240 nan 0.000 0.511 79 A N 1.742 124.435 122.820 -0.211 0.000 2.599 79 A HA 0.655 4.975 4.320 -0.000 0.000 0.281 79 A C -1.361 176.322 177.584 0.165 0.000 1.137 79 A CA -0.737 51.342 52.037 0.071 0.000 0.767 79 A CB 0.219 19.332 19.000 0.188 0.000 1.266 79 A HN 0.727 nan 8.150 nan 0.000 0.420 80 Y N 1.404 121.899 120.300 0.326 0.000 2.326 80 Y HA 0.744 5.294 4.550 -0.000 0.000 0.324 80 Y C 0.677 176.654 175.900 0.128 0.000 1.291 80 Y CA -0.724 57.509 58.100 0.222 0.000 1.348 80 Y CB 1.159 39.669 38.460 0.083 0.000 1.294 80 Y HN 0.563 nan 8.280 nan 0.000 0.525 81 M N 3.153 122.699 119.600 -0.090 0.000 2.310 81 M HA 0.197 4.677 4.480 -0.000 0.000 0.242 81 M C -2.455 173.566 176.300 -0.466 0.000 1.000 81 M CA -0.566 54.455 55.300 -0.465 0.000 0.970 81 M CB 1.228 32.976 32.600 -1.420 0.000 2.191 81 M HN 0.897 nan 8.290 nan 0.000 0.470 82 D N 4.819 125.051 120.400 -0.280 0.000 2.272 82 D HA 0.747 5.387 4.640 -0.000 0.000 0.247 82 D C -0.588 175.557 176.300 -0.259 0.000 0.990 82 D CA -0.695 53.145 54.000 -0.266 0.000 0.931 82 D CB 1.666 42.364 40.800 -0.171 0.000 1.195 82 D HN 0.668 nan 8.370 nan 0.000 0.477 83 L N -1.821 119.256 121.223 -0.242 0.000 2.476 83 L HA 0.719 5.059 4.340 -0.000 0.000 0.269 83 L C -0.617 176.181 176.870 -0.120 0.000 0.965 83 L CA -1.248 53.484 54.840 -0.179 0.000 0.845 83 L CB 1.700 43.640 42.059 -0.198 0.000 1.259 83 L HN 0.144 nan 8.230 nan 0.000 0.403 84 R N 1.108 121.556 120.500 -0.087 0.000 2.738 84 R HA 0.328 4.668 4.340 -0.000 0.000 0.275 84 R C 1.030 177.309 176.300 -0.035 0.000 1.121 84 R CA 0.791 56.854 56.100 -0.061 0.000 1.207 84 R CB 0.490 30.757 30.300 -0.054 0.000 1.141 84 R HN 0.957 nan 8.270 nan 0.000 0.571 85 S N -0.271 115.413 115.700 -0.026 0.000 3.581 85 S HA -0.157 4.313 4.470 -0.000 0.000 0.354 85 S C -0.217 174.385 174.600 0.002 0.000 1.059 85 S CA 0.634 58.828 58.200 -0.010 0.000 1.060 85 S CB -1.570 61.628 63.200 -0.003 0.000 0.908 85 S HN 0.433 nan 8.310 nan 0.000 0.475 86 L N 0.159 121.376 121.223 -0.010 0.000 2.416 86 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 86 L C 0.474 177.352 176.870 0.013 0.000 1.161 86 L CA 0.043 54.884 54.840 0.002 0.000 0.845 86 L CB 0.474 42.515 42.059 -0.029 0.000 1.119 86 L HN 0.329 nan 8.230 nan 0.000 0.464 87 R N 1.852 122.373 120.500 0.034 0.000 3.212 87 R HA 0.454 4.794 4.340 -0.000 0.000 0.240 87 R C 0.988 177.309 176.300 0.035 0.000 1.470 87 R CA -0.311 55.808 56.100 0.030 0.000 1.041 87 R CB 0.526 30.846 30.300 0.034 0.000 1.494 87 R HN 0.713 nan 8.270 nan 0.000 0.502 88 S N 0.457 116.175 115.700 0.030 0.000 2.348 88 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 88 S C 1.421 176.043 174.600 0.037 0.000 1.033 88 S CA 1.451 59.668 58.200 0.028 0.000 1.010 88 S CB -0.102 63.111 63.200 0.021 0.000 0.891 88 S HN 0.508 nan 8.310 nan 0.000 0.442 89 E N 0.436 120.662 120.200 0.043 0.000 2.516 89 E HA -0.067 4.283 4.350 -0.000 0.000 0.199 89 E C 0.292 176.935 176.600 0.072 0.000 1.069 89 E CA 0.427 56.857 56.400 0.050 0.000 0.876 89 E CB -0.254 29.474 29.700 0.048 0.000 0.843 89 E HN 0.520 nan 8.360 nan 0.000 0.530 90 D N -0.334 120.119 120.400 0.088 0.000 2.340 90 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 90 D C -0.103 176.262 176.300 0.108 0.000 1.039 90 D CA 0.286 54.360 54.000 0.123 0.000 0.866 90 D CB 0.182 41.070 40.800 0.147 0.000 0.913 90 D HN -0.088 nan 8.370 nan 0.000 0.523 91 T N 1.237 115.829 114.554 0.064 0.000 2.867 91 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 91 T C 0.135 174.829 174.700 -0.010 0.000 0.989 91 T CA 0.176 62.303 62.100 0.045 0.000 1.159 91 T CB 0.581 69.464 68.868 0.026 0.000 0.928 91 T HN 0.175 nan 8.240 nan 0.000 0.538 92 A N 2.993 125.790 122.820 -0.039 0.000 2.522 92 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 92 A C -0.729 176.745 177.584 -0.184 0.000 1.001 92 A CA -0.923 51.016 52.037 -0.164 0.000 0.642 92 A CB 0.471 19.281 19.000 -0.316 0.000 1.326 92 A HN 0.587 nan 8.150 nan 0.000 0.435 93 V N 0.543 120.326 119.914 -0.219 0.000 2.740 93 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 93 V C -0.647 175.222 176.094 -0.374 0.000 1.054 93 V CA 0.674 62.818 62.300 -0.261 0.000 1.106 93 V CB 0.223 31.831 31.823 -0.358 0.000 0.957 93 V HN 0.664 nan 8.190 nan 0.000 0.486 94 Y N 3.368 123.553 120.300 -0.191 0.000 2.345 94 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 94 Y C -0.307 175.604 175.900 0.019 0.000 0.959 94 Y CA -0.452 57.635 58.100 -0.022 0.000 1.204 94 Y CB 1.245 39.722 38.460 0.029 0.000 1.135 94 Y HN 0.516 nan 8.280 nan 0.000 0.477 95 Y N 1.823 122.322 120.300 0.331 0.000 2.376 95 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 95 Y C 0.127 176.112 175.900 0.141 0.000 1.199 95 Y CA -1.224 57.039 58.100 0.272 0.000 1.206 95 Y CB 1.392 40.051 38.460 0.333 0.000 1.229 95 Y HN 0.600 nan 8.280 nan 0.000 0.480 96 c N 2.969 121.598 118.600 0.049 0.000 2.319 96 c HA 0.931 5.501 4.570 -0.000 0.000 0.323 96 c C -0.596 173.270 174.090 -0.373 0.000 1.277 96 c CA -0.479 55.507 56.329 -0.572 0.000 1.517 96 c CB -1.142 40.880 42.510 -0.813 0.000 2.206 96 c HN 0.872 nan 8.230 nan 0.000 0.486 97 A N 6.814 129.351 122.820 -0.471 0.000 2.340 97 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 97 A C -0.311 177.152 177.584 -0.202 0.000 1.195 97 A CA -0.507 51.199 52.037 -0.553 0.000 0.769 97 A CB 0.610 18.932 19.000 -1.131 0.000 1.163 97 A HN 0.986 nan 8.150 nan 0.000 0.472 98 R N 1.660 122.075 120.500 -0.141 0.000 2.490 98 R HA 0.613 4.953 4.340 -0.000 0.000 0.278 98 R C -0.772 175.549 176.300 0.035 0.000 1.069 98 R CA 0.108 56.207 56.100 -0.001 0.000 1.080 98 R CB 0.784 31.104 30.300 0.032 0.000 1.030 98 R HN 0.683 nan 8.270 nan 0.000 0.491 99 S N 3.922 119.663 115.700 0.068 0.000 2.548 99 S HA 0.329 4.799 4.470 -0.000 0.000 0.286 99 S C -2.123 172.583 174.600 0.176 0.000 1.098 99 S CA -1.252 56.961 58.200 0.023 0.000 0.930 99 S CB 2.251 65.353 63.200 -0.164 0.000 1.070 99 S HN 0.569 nan 8.310 nan 0.000 0.480 100 P HA 0.027 nan 4.420 nan 0.000 0.237 100 P C 0.410 177.753 177.300 0.073 0.000 1.178 100 P CA 0.425 63.682 63.100 0.261 0.000 0.766 100 P CB 0.076 31.885 31.700 0.181 0.000 0.876 101 S N -0.197 115.502 115.700 -0.002 0.000 2.592 101 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 101 S C 1.088 175.666 174.600 -0.037 0.000 1.326 101 S CA -0.618 57.551 58.200 -0.052 0.000 1.024 101 S CB 0.249 63.361 63.200 -0.146 0.000 0.921 101 S HN 0.178 nan 8.310 nan 0.000 0.527 102 Y N 3.791 124.001 120.300 -0.149 0.000 2.365 102 Y HA 0.466 5.016 4.550 -0.000 0.000 0.293 102 Y C 0.439 176.305 175.900 -0.057 0.000 1.119 102 Y CA 0.004 58.022 58.100 -0.137 0.000 1.203 102 Y CB -0.056 38.329 38.460 -0.126 0.000 1.026 102 Y HN 0.530 nan 8.280 nan 0.000 0.549 103 I N -0.658 119.451 120.570 -0.768 0.000 3.067 103 I HA 0.423 4.593 4.170 -0.000 0.000 0.312 103 I C -1.067 174.836 176.117 -0.356 0.000 1.073 103 I CA -1.358 59.599 61.300 -0.572 0.000 1.016 103 I CB 2.167 39.669 38.000 -0.829 0.000 1.227 103 I HN 0.131 nan 8.210 nan 0.000 0.456 104 c N 3.718 122.199 118.600 -0.199 0.000 2.357 104 c HA 0.592 5.162 4.570 -0.000 0.000 0.300 104 c C 0.354 174.308 174.090 -0.227 0.000 1.074 104 c CA -0.034 56.213 56.329 -0.136 0.000 1.566 104 c CB -1.385 41.212 42.510 0.144 0.000 1.791 104 c HN 0.697 nan 8.230 nan 0.000 0.415 105 S N 2.080 117.389 115.700 -0.652 0.000 3.041 105 S HA 0.623 5.093 4.470 -0.000 0.000 0.250 105 S C -0.041 173.636 174.600 -1.538 0.000 0.898 105 S CA 0.166 57.744 58.200 -1.037 0.000 1.100 105 S CB 0.103 63.011 63.200 -0.485 0.000 1.149 105 S HN 1.277 nan 8.310 nan 0.000 0.540 106 G N -0.028 107.707 108.800 -1.775 0.000 2.342 106 G HA2 0.488 4.448 3.960 -0.000 0.000 0.297 106 G HA3 0.488 4.448 3.960 -0.000 0.000 0.297 106 G C 0.399 174.910 174.900 -0.647 0.000 1.313 106 G CA -0.042 44.306 45.100 -1.253 0.000 0.830 106 G HN 0.511 nan 8.290 nan 0.000 0.506 107 G N -0.958 107.637 108.800 -0.342 0.000 2.598 107 G HA2 0.161 4.121 3.960 -0.000 0.000 0.215 107 G HA3 0.161 4.121 3.960 -0.000 0.000 0.215 107 G C 1.624 176.429 174.900 -0.159 0.000 1.131 107 G CA 2.265 47.279 45.100 -0.143 0.000 0.785 107 G HN 1.107 nan 8.290 nan 0.000 0.539 108 T N -1.074 113.357 114.554 -0.205 0.000 2.821 108 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 108 T C 1.824 176.406 174.700 -0.197 0.000 1.046 108 T CA 0.736 62.735 62.100 -0.169 0.000 1.139 108 T CB -0.707 68.061 68.868 -0.167 0.000 0.871 108 T HN 0.210 nan 8.240 nan 0.000 0.454 109 c N 5.193 123.625 118.600 -0.281 0.000 3.461 109 c HA 0.480 5.050 4.570 -0.000 0.000 0.525 109 c C 0.768 174.512 174.090 -0.577 0.000 1.028 109 c CA -1.251 54.853 56.329 -0.374 0.000 1.068 109 c CB -2.827 39.466 42.510 -0.362 0.000 1.402 109 c HN 0.436 nan 8.230 nan 0.000 0.612 110 V N 1.862 121.520 119.914 -0.426 0.000 2.834 110 V HA 0.700 4.820 4.120 -0.000 0.000 0.313 110 V C -0.449 175.385 176.094 -0.434 0.000 1.060 110 V CA -0.851 61.190 62.300 -0.430 0.000 0.989 110 V CB 1.349 33.131 31.823 -0.068 0.000 1.041 110 V HN 0.390 nan 8.190 nan 0.000 0.459 111 F N 2.679 122.660 119.950 0.051 0.000 2.313 111 F HA 0.414 4.941 4.527 -0.000 0.000 0.369 111 F C 0.875 176.678 175.800 0.005 0.000 1.109 111 F CA -0.762 57.192 58.000 -0.077 0.000 1.132 111 F CB 0.751 39.581 39.000 -0.284 0.000 1.291 111 F HN 0.756 nan 8.300 nan 0.000 0.496 112 D N -0.229 120.196 120.400 0.043 0.000 2.240 112 D HA -0.009 4.631 4.640 -0.000 0.000 0.206 112 D C 0.025 176.178 176.300 -0.245 0.000 0.963 112 D CA 0.906 54.842 54.000 -0.107 0.000 0.863 112 D CB -0.209 40.489 40.800 -0.169 0.000 0.973 112 D HN 0.481 nan 8.370 nan 0.000 0.501 113 H N -2.148 116.959 119.070 0.060 0.000 2.637 113 H HA 0.538 5.094 4.556 0.000 0.000 0.363 113 H C -1.189 174.095 175.328 -0.073 0.000 1.131 113 H CA -0.989 55.109 56.048 0.083 0.000 1.183 113 H CB 1.421 31.187 29.762 0.007 0.000 1.637 113 H HN -0.051 nan 8.280 nan 0.000 0.531 114 W N 0.432 121.796 121.300 0.106 0.000 2.902 114 W HA 0.602 5.262 4.660 -0.000 0.000 0.346 114 W C 0.436 176.979 176.519 0.040 0.000 1.139 114 W CA -0.833 56.523 57.345 0.018 0.000 1.139 114 W CB 1.214 30.609 29.460 -0.108 0.000 1.439 114 W HN 0.719 nan 8.180 nan 0.000 0.558 115 G N 0.311 109.307 108.800 0.326 0.000 2.535 115 G HA2 0.298 4.258 3.960 -0.000 0.000 0.303 115 G HA3 0.298 4.258 3.960 -0.000 0.000 0.303 115 G C 0.476 175.586 174.900 0.349 0.000 1.237 115 G CA -0.397 44.854 45.100 0.252 0.000 0.986 115 G HN 0.508 nan 8.290 nan 0.000 0.494 116 Q N -0.617 119.329 119.800 0.243 0.000 2.311 116 Q HA 0.226 4.566 4.340 -0.000 0.000 0.203 116 Q C 0.809 176.951 176.000 0.237 0.000 0.954 116 Q CA 1.096 57.037 55.803 0.230 0.000 0.885 116 Q CB 0.027 28.843 28.738 0.132 0.000 0.963 116 Q HN 1.776 nan 8.270 nan 0.000 0.471 117 G N 0.851 109.736 108.800 0.143 0.000 3.355 117 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 117 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 117 G C -0.839 174.009 174.900 -0.088 0.000 1.097 117 G CA -0.201 44.764 45.100 -0.225 0.000 0.881 117 G HN 0.147 nan 8.290 nan 0.000 0.550 118 T N 3.016 117.557 114.554 -0.022 0.000 2.767 118 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 118 T C 0.348 175.061 174.700 0.023 0.000 0.963 118 T CA -0.366 61.755 62.100 0.035 0.000 1.019 118 T CB 1.455 70.383 68.868 0.099 0.000 0.923 118 T HN 0.701 nan 8.240 nan 0.000 0.468 119 L N 5.810 127.036 121.223 0.004 0.000 2.281 119 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 119 L C -0.806 176.092 176.870 0.047 0.000 1.074 119 L CA -0.042 54.804 54.840 0.010 0.000 0.817 119 L CB 0.674 42.725 42.059 -0.014 0.000 1.168 119 L HN 0.408 nan 8.230 nan 0.000 0.434 120 V N 4.395 124.372 119.914 0.104 0.000 2.443 120 V HA 0.559 4.679 4.120 -0.000 0.000 0.293 120 V C -0.082 176.062 176.094 0.084 0.000 1.021 120 V CA -0.513 61.840 62.300 0.088 0.000 0.848 120 V CB 1.675 33.550 31.823 0.086 0.000 0.998 120 V HN 0.844 nan 8.190 nan 0.000 0.424 121 T N 3.688 118.265 114.554 0.038 0.000 2.912 121 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 121 T C -0.472 174.239 174.700 0.018 0.000 1.030 121 T CA -0.608 61.509 62.100 0.029 0.000 1.020 121 T CB 2.226 71.103 68.868 0.015 0.000 1.056 121 T HN 0.309 nan 8.240 nan 0.000 0.480 122 V N 2.530 122.455 119.914 0.019 0.000 2.448 122 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 122 V C 0.399 176.498 176.094 0.008 0.000 1.025 122 V CA -0.829 61.478 62.300 0.012 0.000 0.859 122 V CB 1.464 33.297 31.823 0.017 0.000 0.988 122 V HN 1.113 nan 8.190 nan 0.000 0.431 140 Q N 5.283 125.122 119.800 0.065 0.000 2.394 140 Q HA 0.621 4.961 4.340 -0.000 0.000 0.261 140 Q C -2.605 173.440 176.000 0.077 0.000 1.023 140 Q CA -1.327 54.511 55.803 0.057 0.000 0.720 140 Q CB 1.327 30.087 28.738 0.037 0.000 1.241 140 Q HN 0.633 nan 8.270 nan 0.000 0.483 141 P HA 0.308 nan 4.420 nan 0.000 0.274 141 P C 0.140 177.486 177.300 0.077 0.000 1.237 141 P CA -0.318 62.846 63.100 0.107 0.000 0.793 141 P CB 1.376 33.141 31.700 0.107 0.000 0.977 142 G N 0.123 108.970 108.800 0.079 0.000 2.796 142 G HA2 0.230 4.190 3.960 -0.000 0.000 0.210 142 G HA3 0.230 4.190 3.960 -0.000 0.000 0.210 142 G C 0.239 175.150 174.900 0.018 0.000 1.146 142 G CA 0.240 45.360 45.100 0.033 0.000 0.779 142 G HN 0.300 nan 8.290 nan 0.000 0.535 143 L N -0.489 120.756 121.223 0.037 0.000 2.211 143 L HA 0.706 5.046 4.340 -0.000 0.000 0.259 143 L C -0.353 176.537 176.870 0.034 0.000 1.031 143 L CA -0.585 54.267 54.840 0.020 0.000 0.877 143 L CB 1.875 43.936 42.059 0.003 0.000 1.457 143 L HN -0.239 nan 8.230 nan 0.000 0.466 144 T N 1.072 115.643 114.554 0.029 0.000 2.930 144 T HA 0.568 4.918 4.350 -0.000 0.000 0.313 144 T C -0.926 173.804 174.700 0.050 0.000 1.019 144 T CA -0.544 61.578 62.100 0.037 0.000 1.004 144 T CB 0.933 69.820 68.868 0.031 0.000 0.987 144 T HN 0.414 nan 8.240 nan 0.000 0.456 145 Q N 3.221 123.053 119.800 0.054 0.000 2.365 145 Q HA 0.533 4.873 4.340 -0.000 0.000 0.269 145 Q C -2.613 173.414 176.000 0.045 0.000 1.061 145 Q CA -2.453 53.395 55.803 0.074 0.000 0.816 145 Q CB 1.937 30.736 28.738 0.102 0.000 1.325 145 Q HN 0.322 nan 8.270 nan 0.000 0.446 146 P HA 0.103 nan 4.420 nan 0.000 0.275 146 P C -2.274 175.034 177.300 0.014 0.000 1.227 146 P CA -1.337 61.778 63.100 0.024 0.000 0.781 146 P CB 0.874 32.587 31.700 0.021 0.000 0.906 147 P HA 0.021 nan 4.420 nan 0.000 0.227 147 P C -0.169 177.131 177.300 -0.000 0.000 1.161 147 P CA 0.857 63.956 63.100 -0.002 0.000 0.788 147 P CB 0.402 32.103 31.700 0.002 0.000 0.822 148 S N -0.707 114.995 115.700 0.003 0.000 2.677 148 S HA 0.446 4.916 4.470 -0.000 0.000 0.283 148 S C -0.884 173.715 174.600 -0.002 0.000 1.159 148 S CA -0.532 57.670 58.200 0.004 0.000 1.001 148 S CB 1.996 65.200 63.200 0.006 0.000 1.032 148 S HN -0.295 nan 8.310 nan 0.000 0.487 149 V N 2.676 122.586 119.914 -0.007 0.000 2.588 149 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 149 V C -0.499 175.583 176.094 -0.021 0.000 1.042 149 V CA -0.503 61.783 62.300 -0.022 0.000 0.877 149 V CB 2.087 33.883 31.823 -0.045 0.000 0.996 149 V HN 0.861 nan 8.190 nan 0.000 0.425 150 S N 5.118 120.805 115.700 -0.022 0.000 2.647 150 S HA 0.683 5.153 4.470 -0.000 0.000 0.300 150 S C -0.817 173.767 174.600 -0.026 0.000 1.129 150 S CA -0.979 57.211 58.200 -0.017 0.000 1.029 150 S CB 1.540 64.736 63.200 -0.007 0.000 1.007 150 S HN 0.610 nan 8.310 nan 0.000 0.484 151 K N 0.978 121.359 120.400 -0.031 0.000 2.400 151 K HA 0.614 4.934 4.320 -0.000 0.000 0.246 151 K C 0.368 176.951 176.600 -0.030 0.000 0.995 151 K CA -0.828 55.437 56.287 -0.037 0.000 0.840 151 K CB 1.484 33.949 32.500 -0.057 0.000 1.293 151 K HN 0.696 nan 8.250 nan 0.000 0.445 152 G N 0.631 109.413 108.800 -0.031 0.000 2.569 152 G HA2 0.326 4.286 3.960 -0.000 0.000 0.249 152 G HA3 0.326 4.286 3.960 -0.000 0.000 0.249 152 G C -0.049 174.834 174.900 -0.028 0.000 1.216 152 G CA -0.605 44.480 45.100 -0.025 0.000 0.845 152 G HN 0.380 nan 8.290 nan 0.000 0.568 153 L N 0.608 121.818 121.223 -0.020 0.000 2.525 153 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 153 L C 1.348 178.201 176.870 -0.028 0.000 1.218 153 L CA 0.283 55.111 54.840 -0.020 0.000 0.878 153 L CB 0.439 42.490 42.059 -0.012 0.000 1.127 153 L HN 0.836 nan 8.230 nan 0.000 0.492 154 R N 0.463 120.942 120.500 -0.035 0.000 3.863 154 R HA -0.221 4.119 4.340 -0.000 0.000 0.313 154 R C 0.304 176.575 176.300 -0.050 0.000 1.202 154 R CA 0.671 56.745 56.100 -0.042 0.000 0.852 154 R CB -1.381 28.901 30.300 -0.031 0.000 1.292 154 R HN 0.621 nan 8.270 nan 0.000 0.519 155 Q N -0.018 119.749 119.800 -0.055 0.000 2.897 155 Q HA 0.403 4.743 4.340 -0.000 0.000 0.201 155 Q C 0.917 176.868 176.000 -0.082 0.000 1.137 155 Q CA 0.731 56.498 55.803 -0.060 0.000 0.620 155 Q CB 0.481 29.187 28.738 -0.053 0.000 4.785 155 Q HN 0.313 nan 8.270 nan 0.000 0.362 156 T N -2.944 111.557 114.554 -0.089 0.000 2.894 156 T HA 0.781 5.131 4.350 -0.000 0.000 0.309 156 T C -1.333 173.295 174.700 -0.120 0.000 1.208 156 T CA -0.704 61.325 62.100 -0.118 0.000 1.016 156 T CB 1.791 70.591 68.868 -0.112 0.000 1.192 156 T HN 0.592 nan 8.240 nan 0.000 0.491 157 A N 1.471 124.197 122.820 -0.157 0.000 2.354 157 A HA 0.880 5.200 4.320 -0.000 0.000 0.321 157 A C 0.041 177.520 177.584 -0.175 0.000 1.125 157 A CA -0.823 51.118 52.037 -0.160 0.000 0.799 157 A CB 1.625 20.511 19.000 -0.191 0.000 1.293 157 A HN 0.937 nan 8.150 nan 0.000 0.452 158 T N 0.593 115.055 114.554 -0.153 0.000 2.885 158 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 158 T C -1.290 173.303 174.700 -0.178 0.000 1.019 158 T CA -0.109 61.897 62.100 -0.158 0.000 1.010 158 T CB 0.766 69.578 68.868 -0.094 0.000 1.022 158 T HN 0.352 nan 8.240 nan 0.000 0.466 159 L N 3.387 124.475 121.223 -0.226 0.000 2.442 159 L HA 0.363 4.703 4.340 -0.000 0.000 0.261 159 L C 0.771 177.629 176.870 -0.019 0.000 1.000 159 L CA -0.693 54.024 54.840 -0.205 0.000 0.882 159 L CB 1.103 42.878 42.059 -0.473 0.000 1.207 159 L HN 0.783 nan 8.230 nan 0.000 0.443 160 T N -1.724 112.883 114.554 0.088 0.000 2.882 160 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 160 T C -0.052 174.823 174.700 0.290 0.000 1.014 160 T CA -0.612 61.598 62.100 0.182 0.000 1.049 160 T CB 1.672 70.599 68.868 0.098 0.000 1.001 160 T HN 0.638 nan 8.240 nan 0.000 0.525 161 c N 3.162 121.923 118.600 0.268 0.000 2.505 161 c HA 0.652 5.222 4.570 -0.000 0.000 0.342 161 c C -0.213 173.924 174.090 0.077 0.000 1.121 161 c CA -0.310 56.114 56.329 0.157 0.000 1.306 161 c CB 0.063 42.600 42.510 0.044 0.000 1.897 161 c HN 1.092 nan 8.230 nan 0.000 0.446 162 T N 4.319 118.905 114.554 0.052 0.000 2.867 162 T HA 0.865 5.215 4.350 -0.000 0.000 0.282 162 T C 0.263 174.971 174.700 0.013 0.000 1.000 162 T CA -0.168 61.952 62.100 0.033 0.000 1.042 162 T CB 1.681 70.569 68.868 0.034 0.000 0.973 162 T HN 1.275 nan 8.240 nan 0.000 0.465 163 G N 1.798 110.602 108.800 0.006 0.000 2.677 163 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 163 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 163 G C -0.732 174.167 174.900 -0.003 0.000 1.435 163 G CA -1.069 44.028 45.100 -0.005 0.000 0.826 163 G HN 0.727 nan 8.290 nan 0.000 0.491 164 N N -0.835 117.861 118.700 -0.007 0.000 2.332 164 N HA 0.270 5.010 4.740 -0.000 0.000 0.282 164 N C 1.329 176.837 175.510 -0.003 0.000 1.288 164 N CA 0.387 53.435 53.050 -0.004 0.000 0.949 164 N CB 0.359 38.843 38.487 -0.005 0.000 1.108 164 N HN 0.296 nan 8.380 nan 0.000 0.542 165 S N -1.750 113.950 115.700 -0.001 0.000 2.446 165 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 165 S C 1.203 175.805 174.600 0.004 0.000 1.016 165 S CA 0.077 58.279 58.200 0.003 0.000 0.943 165 S CB -0.672 62.531 63.200 0.005 0.000 0.786 165 S HN 0.467 nan 8.310 nan 0.000 0.508 166 N N 1.608 120.308 118.700 0.000 0.000 2.459 166 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 166 N C 0.909 176.423 175.510 0.006 0.000 1.046 166 N CA 1.196 54.249 53.050 0.005 0.000 0.904 166 N CB -0.026 38.458 38.487 -0.005 0.000 0.964 166 N HN 0.641 nan 8.380 nan 0.000 0.444 167 N N -0.468 118.225 118.700 -0.012 0.000 2.994 167 N HA -0.002 4.738 4.740 -0.000 0.000 0.216 167 N C 1.473 176.973 175.510 -0.016 0.000 1.166 167 N CA 0.041 53.078 53.050 -0.021 0.000 1.155 167 N CB -0.542 37.906 38.487 -0.064 0.000 1.489 167 N HN -0.256 nan 8.380 nan 0.000 0.556 168 V N 0.644 120.541 119.914 -0.027 0.000 2.427 168 V HA 0.005 4.125 4.120 -0.000 0.000 0.248 168 V C 2.384 178.474 176.094 -0.007 0.000 1.051 168 V CA 2.025 64.309 62.300 -0.027 0.000 1.048 168 V CB -1.492 30.312 31.823 -0.031 0.000 0.666 168 V HN 0.609 nan 8.190 nan 0.000 0.456 169 G N 0.382 109.181 108.800 -0.000 0.000 2.484 169 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.215 169 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.215 169 G C 1.512 176.415 174.900 0.007 0.000 1.219 169 G CA 1.147 46.251 45.100 0.006 0.000 0.791 169 G HN 0.485 nan 8.290 nan 0.000 0.550 170 N N 0.295 118.999 118.700 0.007 0.000 2.120 170 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 170 N C 2.027 177.539 175.510 0.003 0.000 1.024 170 N CA 1.094 54.149 53.050 0.008 0.000 0.852 170 N CB -0.087 38.410 38.487 0.016 0.000 1.003 170 N HN 0.280 nan 8.380 nan 0.000 0.424 171 Q N -0.150 119.654 119.800 0.006 0.000 2.247 171 Q HA 0.289 4.629 4.340 -0.000 0.000 0.204 171 Q C 0.963 176.955 176.000 -0.012 0.000 0.872 171 Q CA 0.317 56.120 55.803 -0.002 0.000 0.951 171 Q CB 0.528 29.282 28.738 0.028 0.000 1.099 171 Q HN 0.372 nan 8.270 nan 0.000 0.501 172 G N 1.537 110.334 108.800 -0.005 0.000 2.512 172 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.240 172 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.240 172 G C -0.812 174.079 174.900 -0.014 0.000 1.246 172 G CA -0.259 44.842 45.100 0.002 0.000 0.919 172 G HN 0.798 nan 8.290 nan 0.000 0.577 173 A N -1.612 121.200 122.820 -0.012 0.000 2.547 173 A HA 0.917 5.237 4.320 -0.000 0.000 0.300 173 A C -0.139 177.404 177.584 -0.069 0.000 1.061 173 A CA 0.820 52.810 52.037 -0.078 0.000 0.808 173 A CB 0.556 19.507 19.000 -0.081 0.000 1.304 173 A HN 2.608 nan 8.150 nan 0.000 0.393 174 A N 1.214 123.954 122.820 -0.133 0.000 2.294 174 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 174 A C -0.973 176.501 177.584 -0.183 0.000 1.133 174 A CA -0.446 51.567 52.037 -0.040 0.000 0.836 174 A CB 0.632 19.654 19.000 0.037 0.000 1.190 174 A HN 1.036 nan 8.150 nan 0.000 0.492 175 W N -0.191 121.190 121.300 0.135 0.000 2.864 175 W HA 0.675 5.335 4.660 -0.000 0.000 0.343 175 W C -0.960 175.648 176.519 0.150 0.000 1.109 175 W CA -0.394 57.049 57.345 0.163 0.000 1.192 175 W CB 2.030 31.578 29.460 0.146 0.000 1.426 175 W HN 0.457 nan 8.180 nan 0.000 0.529 176 L N 2.463 123.979 121.223 0.488 0.000 2.541 176 L HA 0.262 4.602 4.340 -0.000 0.000 0.266 176 L C -0.127 176.790 176.870 0.079 0.000 0.966 176 L CA -0.789 54.180 54.840 0.215 0.000 0.871 176 L CB 1.754 43.908 42.059 0.159 0.000 1.232 176 L HN 0.413 nan 8.230 nan 0.000 0.408 177 Q N 2.789 122.488 119.800 -0.168 0.000 2.394 177 Q HA 0.310 4.650 4.340 -0.000 0.000 0.248 177 Q C -0.880 174.812 176.000 -0.514 0.000 0.992 177 Q CA 0.003 55.452 55.803 -0.590 0.000 0.888 177 Q CB 1.455 29.842 28.738 -0.585 0.000 1.257 177 Q HN 0.616 nan 8.270 nan 0.000 0.462 178 Q N 1.584 121.037 119.800 -0.580 0.000 2.268 178 Q HA 0.271 4.611 4.340 -0.000 0.000 0.266 178 Q C -1.970 173.818 176.000 -0.355 0.000 1.006 178 Q CA -0.422 55.138 55.803 -0.405 0.000 0.824 178 Q CB 1.419 29.990 28.738 -0.278 0.000 1.306 178 Q HN 0.781 nan 8.270 nan 0.000 0.424 179 H N 1.707 120.716 119.070 -0.102 0.000 2.457 179 H HA 0.197 4.753 4.556 0.000 0.000 0.335 179 H C -0.749 174.572 175.328 -0.012 0.000 1.115 179 H CA -0.815 55.237 56.048 0.007 0.000 1.219 179 H CB 1.649 31.509 29.762 0.164 0.000 1.471 179 H HN 0.598 nan 8.280 nan 0.000 0.491 180 Q N 2.444 122.314 119.800 0.117 0.000 2.751 180 Q HA -0.062 4.278 4.340 -0.000 0.000 0.338 180 Q C 0.873 176.773 176.000 -0.166 0.000 1.085 180 Q CA 1.196 56.995 55.803 -0.007 0.000 1.123 180 Q CB -0.632 28.111 28.738 0.008 0.000 0.975 180 Q HN 0.963 nan 8.270 nan 0.000 0.399 181 G N 3.267 111.976 108.800 -0.152 0.000 2.176 181 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 181 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 181 G C -0.509 174.155 174.900 -0.393 0.000 1.024 181 G CA 0.381 45.339 45.100 -0.236 0.000 0.755 181 G HN 0.869 nan 8.290 nan 0.000 0.507 182 H N -0.687 118.406 119.070 0.038 0.000 2.946 182 H HA 0.595 5.151 4.556 -0.000 0.000 0.365 182 H C -2.320 172.988 175.328 -0.033 0.000 1.197 182 H CA -1.782 54.279 56.048 0.022 0.000 1.131 182 H CB 2.441 32.211 29.762 0.013 0.000 1.849 182 H HN 0.161 nan 8.280 nan 0.000 0.555 183 P HA 0.142 nan 4.420 nan 0.000 0.275 183 P C -2.721 174.264 177.300 -0.525 0.000 1.266 183 P CA -1.734 61.157 63.100 -0.348 0.000 0.793 183 P CB 0.121 31.699 31.700 -0.203 0.000 1.074 184 P HA 0.239 nan 4.420 nan 0.000 0.293 184 P C -0.337 176.456 177.300 -0.844 0.000 1.300 184 P CA -0.293 62.218 63.100 -0.981 0.000 0.792 184 P CB 0.527 31.410 31.700 -1.361 0.000 0.925 185 K N 2.220 122.353 120.400 -0.444 0.000 2.118 185 K HA 0.391 4.711 4.320 -0.000 0.000 0.240 185 K C 0.059 176.570 176.600 -0.149 0.000 1.035 185 K CA -0.815 55.329 56.287 -0.239 0.000 0.899 185 K CB 0.224 32.608 32.500 -0.193 0.000 1.085 185 K HN 0.366 nan 8.250 nan 0.000 0.498 186 L N 0.869 122.053 121.223 -0.064 0.000 2.331 186 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 186 L C 0.459 177.267 176.870 -0.104 0.000 1.022 186 L CA 0.038 54.860 54.840 -0.031 0.000 0.812 186 L CB 1.055 43.081 42.059 -0.055 0.000 1.257 186 L HN 0.607 nan 8.230 nan 0.000 0.435 187 L N 1.171 122.371 121.223 -0.039 0.000 2.614 187 L HA 0.398 4.738 4.340 -0.000 0.000 0.185 187 L C 0.266 177.128 176.870 -0.014 0.000 1.098 187 L CA 0.328 55.143 54.840 -0.042 0.000 0.852 187 L CB 0.124 42.227 42.059 0.074 0.000 1.213 187 L HN 0.688 nan 8.230 nan 0.000 0.491 188 S N -1.488 114.253 115.700 0.068 0.000 2.536 188 S HA 0.553 5.023 4.470 -0.000 0.000 0.287 188 S C -0.968 173.644 174.600 0.020 0.000 1.101 188 S CA -0.658 57.583 58.200 0.068 0.000 0.950 188 S CB 1.158 64.497 63.200 0.231 0.000 1.056 188 S HN 0.075 nan 8.310 nan 0.000 0.481 189 Y N 1.735 122.091 120.300 0.094 0.000 2.296 189 Y HA 0.375 4.925 4.550 -0.000 0.000 0.343 189 Y C 2.285 178.213 175.900 0.047 0.000 1.292 189 Y CA -0.415 57.717 58.100 0.053 0.000 1.490 189 Y CB 0.465 38.944 38.460 0.031 0.000 1.359 189 Y HN 0.822 nan 8.280 nan 0.000 0.599 190 R N 1.550 122.173 120.500 0.206 0.000 2.174 190 R HA -0.237 4.103 4.340 -0.000 0.000 0.253 190 R C 0.073 176.425 176.300 0.087 0.000 1.165 190 R CA 2.040 58.192 56.100 0.088 0.000 0.984 190 R CB -0.480 29.835 30.300 0.025 0.000 0.873 190 R HN 0.874 nan 8.270 nan 0.000 0.456 191 N N -0.306 118.460 118.700 0.110 0.000 2.635 191 N HA 0.049 4.789 4.740 -0.000 0.000 0.307 191 N C -0.665 174.915 175.510 0.117 0.000 1.433 191 N CA -0.152 52.949 53.050 0.085 0.000 0.973 191 N CB 0.482 38.994 38.487 0.043 0.000 1.304 191 N HN 0.167 nan 8.380 nan 0.000 0.507 192 N N -0.039 118.749 118.700 0.148 0.000 2.805 192 N HA -0.165 4.575 4.740 -0.000 0.000 0.216 192 N C -0.902 174.701 175.510 0.155 0.000 0.930 192 N CA 1.741 54.880 53.050 0.149 0.000 1.376 192 N CB -1.298 37.256 38.487 0.112 0.000 0.939 192 N HN 0.498 nan 8.380 nan 0.000 0.583 193 D N 2.294 122.798 120.400 0.174 0.000 2.488 193 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 193 D C 1.134 177.555 176.300 0.201 0.000 1.138 193 D CA 0.330 54.444 54.000 0.190 0.000 0.873 193 D CB 0.433 41.366 40.800 0.222 0.000 1.183 193 D HN 0.390 nan 8.370 nan 0.000 0.458 194 R N 1.871 122.450 120.500 0.130 0.000 2.528 194 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 194 R C -2.402 173.927 176.300 0.049 0.000 1.056 194 R CA -1.354 54.774 56.100 0.047 0.000 1.117 194 R CB 0.102 30.433 30.300 0.052 0.000 1.085 194 R HN 0.163 nan 8.270 nan 0.000 0.530 195 P HA 0.197 nan 4.420 nan 0.000 0.307 195 P C 0.104 177.421 177.300 0.028 0.000 1.306 195 P CA -0.637 62.455 63.100 -0.013 0.000 0.742 195 P CB 0.462 32.047 31.700 -0.192 0.000 1.349 196 S N -0.273 115.454 115.700 0.046 0.000 2.349 196 S HA -0.086 4.384 4.470 -0.000 0.000 0.216 196 S C 2.120 176.738 174.600 0.029 0.000 1.033 196 S CA 1.763 59.993 58.200 0.049 0.000 1.021 196 S CB -1.532 61.704 63.200 0.060 0.000 0.968 196 S HN 0.756 nan 8.310 nan 0.000 0.426 197 G N 1.739 110.546 108.800 0.012 0.000 2.509 197 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 197 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 197 G C 0.446 175.344 174.900 -0.004 0.000 1.124 197 G CA 0.106 45.210 45.100 0.006 0.000 0.776 197 G HN 0.306 nan 8.290 nan 0.000 0.547 198 I N 2.543 123.097 120.570 -0.026 0.000 2.517 198 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 198 I C 1.166 177.328 176.117 0.075 0.000 1.106 198 I CA -0.958 60.316 61.300 -0.042 0.000 1.402 198 I CB 0.005 37.946 38.000 -0.097 0.000 1.399 198 I HN 0.107 nan 8.210 nan 0.000 0.535 199 S N 4.947 120.746 115.700 0.164 0.000 2.568 199 S HA 0.032 4.502 4.470 -0.000 0.000 0.282 199 S C 1.155 175.887 174.600 0.219 0.000 1.338 199 S CA -0.392 57.923 58.200 0.191 0.000 1.045 199 S CB 0.773 64.097 63.200 0.208 0.000 0.873 199 S HN 0.613 nan 8.310 nan 0.000 0.516 200 E N 2.105 122.379 120.200 0.123 0.000 2.267 200 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 200 E C 1.769 178.408 176.600 0.064 0.000 0.998 200 E CA 1.209 57.663 56.400 0.090 0.000 0.830 200 E CB -0.410 29.321 29.700 0.051 0.000 0.751 200 E HN 0.730 nan 8.360 nan 0.000 0.491 201 R N -0.096 120.424 120.500 0.033 0.000 2.140 201 R HA -0.142 4.198 4.340 -0.000 0.000 0.250 201 R C -0.012 176.155 176.300 -0.222 0.000 1.150 201 R CA 1.374 57.392 56.100 -0.137 0.000 0.966 201 R CB -0.391 29.750 30.300 -0.265 0.000 0.869 201 R HN 0.265 nan 8.270 nan 0.000 0.445 202 F N 0.485 120.418 119.950 -0.028 0.000 2.423 202 F HA 0.135 4.662 4.527 -0.000 0.000 0.356 202 F C 0.218 175.992 175.800 -0.042 0.000 1.170 202 F CA -0.040 57.931 58.000 -0.048 0.000 1.163 202 F CB 1.248 40.232 39.000 -0.026 0.000 1.318 202 F HN -0.190 nan 8.300 nan 0.000 0.569 203 S N 3.087 118.813 115.700 0.043 0.000 2.488 203 S HA 0.696 5.166 4.470 -0.000 0.000 0.310 203 S C 0.025 174.634 174.600 0.015 0.000 1.093 203 S CA -0.638 57.580 58.200 0.031 0.000 1.129 203 S CB 0.013 63.210 63.200 -0.005 0.000 0.989 203 S HN 0.620 nan 8.310 nan 0.000 0.479 204 A N 3.249 126.103 122.820 0.057 0.000 2.316 204 A HA 0.758 5.078 4.320 -0.000 0.000 0.284 204 A C 0.184 177.831 177.584 0.105 0.000 1.115 204 A CA -0.515 51.568 52.037 0.076 0.000 0.812 204 A CB 0.749 19.855 19.000 0.176 0.000 1.064 204 A HN 0.800 nan 8.150 nan 0.000 0.489 205 S N 1.471 117.248 115.700 0.129 0.000 2.652 205 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 205 S C -0.637 174.047 174.600 0.140 0.000 1.172 205 S CA -0.731 57.536 58.200 0.112 0.000 1.009 205 S CB 0.783 64.021 63.200 0.063 0.000 1.094 205 S HN 1.014 nan 8.310 nan 0.000 0.471 206 R N 2.209 122.785 120.500 0.127 0.000 2.543 206 R HA 0.721 5.061 4.340 -0.000 0.000 0.268 206 R C -0.821 175.525 176.300 0.077 0.000 1.067 206 R CA -0.262 55.906 56.100 0.113 0.000 1.142 206 R CB 1.227 31.582 30.300 0.091 0.000 1.110 206 R HN 0.548 nan 8.270 nan 0.000 0.549 207 S N 1.413 117.154 115.700 0.067 0.000 2.680 207 S HA 0.421 4.891 4.470 -0.000 0.000 0.262 207 S C 0.209 174.833 174.600 0.039 0.000 1.138 207 S CA 0.192 58.420 58.200 0.047 0.000 1.072 207 S CB 0.797 64.023 63.200 0.045 0.000 1.097 207 S HN 1.072 nan 8.310 nan 0.000 0.468 208 G N 5.447 114.265 108.800 0.030 0.000 2.774 208 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.342 208 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.342 208 G C 0.567 175.481 174.900 0.023 0.000 1.185 208 G CA 1.080 46.194 45.100 0.023 0.000 0.956 208 G HN 0.683 nan 8.290 nan 0.000 0.561 209 N N 1.326 120.040 118.700 0.023 0.000 2.214 209 N HA 0.368 5.108 4.740 -0.000 0.000 0.214 209 N C -0.440 175.086 175.510 0.028 0.000 1.132 209 N CA 0.837 53.900 53.050 0.020 0.000 0.856 209 N CB 0.807 39.304 38.487 0.016 0.000 1.020 209 N HN 0.447 nan 8.380 nan 0.000 0.509 210 T N -0.005 114.574 114.554 0.042 0.000 3.143 210 T HA 0.530 4.880 4.350 -0.000 0.000 0.312 210 T C -0.903 173.857 174.700 0.100 0.000 0.986 210 T CA -0.675 61.463 62.100 0.063 0.000 1.024 210 T CB 1.422 70.327 68.868 0.062 0.000 1.030 210 T HN 0.072 nan 8.240 nan 0.000 0.448 211 A N 2.688 125.589 122.820 0.134 0.000 2.366 211 A HA 0.689 5.009 4.320 -0.000 0.000 0.272 211 A C 0.267 178.081 177.584 0.384 0.000 1.135 211 A CA -0.372 51.809 52.037 0.240 0.000 0.804 211 A CB 0.386 19.516 19.000 0.216 0.000 1.064 211 A HN 0.649 nan 8.150 nan 0.000 0.499 212 S N 1.836 117.718 115.700 0.304 0.000 2.667 212 S HA 0.367 4.837 4.470 -0.000 0.000 0.304 212 S C -0.625 173.978 174.600 0.005 0.000 1.135 212 S CA -0.431 57.869 58.200 0.166 0.000 1.125 212 S CB 0.650 63.893 63.200 0.071 0.000 0.996 212 S HN 0.759 nan 8.310 nan 0.000 0.474 213 L N 5.361 126.393 121.223 -0.318 0.000 2.315 213 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 213 L C 0.245 176.857 176.870 -0.430 0.000 1.089 213 L CA 0.381 54.815 54.840 -0.677 0.000 0.833 213 L CB 0.076 41.077 42.059 -1.765 0.000 1.170 213 L HN 0.620 nan 8.230 nan 0.000 0.442 214 T N 3.384 117.779 114.554 -0.264 0.000 2.888 214 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 214 T C -0.200 174.359 174.700 -0.236 0.000 1.017 214 T CA -0.666 61.303 62.100 -0.218 0.000 1.022 214 T CB 1.354 70.139 68.868 -0.138 0.000 1.013 214 T HN 0.496 nan 8.240 nan 0.000 0.465 215 I N 2.226 122.631 120.570 -0.275 0.000 2.497 215 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 215 I C 0.324 176.255 176.117 -0.310 0.000 1.060 215 I CA -0.896 60.169 61.300 -0.391 0.000 1.071 215 I CB 2.098 39.805 38.000 -0.488 0.000 1.216 215 I HN 0.699 nan 8.210 nan 0.000 0.442 216 T N 2.545 116.928 114.554 -0.286 0.000 2.729 216 T HA 0.276 4.626 4.350 -0.000 0.000 0.298 216 T C 1.169 175.748 174.700 -0.202 0.000 1.013 216 T CA 0.085 62.066 62.100 -0.197 0.000 0.957 216 T CB 0.514 69.296 68.868 -0.144 0.000 1.130 216 T HN 0.973 nan 8.240 nan 0.000 0.526 217 G N 0.824 109.543 108.800 -0.135 0.000 2.293 217 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.271 217 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.271 217 G C 0.052 174.883 174.900 -0.115 0.000 0.857 217 G CA 0.067 45.103 45.100 -0.106 0.000 1.221 217 G HN 0.643 nan 8.290 nan 0.000 0.445 218 L N -0.443 120.712 121.223 -0.112 0.000 2.506 218 L HA 0.221 4.561 4.340 -0.000 0.000 0.281 218 L C 0.823 177.666 176.870 -0.046 0.000 1.228 218 L CA 0.688 55.471 54.840 -0.095 0.000 0.850 218 L CB 0.638 42.649 42.059 -0.081 0.000 1.110 218 L HN 0.605 nan 8.230 nan 0.000 0.496 219 Q N 3.228 123.019 119.800 -0.015 0.000 2.456 219 Q HA 0.314 4.654 4.340 -0.000 0.000 0.283 219 Q C -1.888 174.141 176.000 0.048 0.000 1.084 219 Q CA -1.491 54.324 55.803 0.019 0.000 0.801 219 Q CB 2.627 31.386 28.738 0.036 0.000 1.434 219 Q HN 0.223 nan 8.270 nan 0.000 0.419 220 P HA -0.165 nan 4.420 nan 0.000 0.219 220 P C 0.238 177.597 177.300 0.098 0.000 1.146 220 P CA 1.154 64.291 63.100 0.061 0.000 0.808 220 P CB 0.507 32.230 31.700 0.038 0.000 0.779 221 E N 0.373 120.636 120.200 0.104 0.000 2.118 221 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 221 E C 1.497 178.276 176.600 0.299 0.000 0.992 221 E CA 1.205 57.695 56.400 0.150 0.000 0.804 221 E CB -0.926 28.853 29.700 0.132 0.000 0.741 221 E HN 0.259 nan 8.360 nan 0.000 0.458 222 D N 0.322 120.885 120.400 0.271 0.000 2.310 222 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 222 D C 0.280 176.788 176.300 0.345 0.000 0.965 222 D CA 0.394 54.604 54.000 0.350 0.000 0.879 222 D CB -0.256 40.680 40.800 0.226 0.000 0.921 222 D HN 0.264 nan 8.370 nan 0.000 0.510 223 E N 0.413 120.776 120.200 0.272 0.000 2.383 223 E HA 0.300 4.650 4.350 -0.000 0.000 0.257 223 E C -0.497 176.258 176.600 0.258 0.000 1.079 223 E CA -0.266 56.272 56.400 0.230 0.000 0.934 223 E CB 0.144 29.938 29.700 0.157 0.000 0.978 223 E HN 0.143 nan 8.360 nan 0.000 0.462 224 A N 4.530 127.471 122.820 0.201 0.000 2.410 224 A HA 0.261 4.581 4.320 -0.000 0.000 0.300 224 A C -1.524 176.076 177.584 0.027 0.000 1.077 224 A CA -0.891 51.151 52.037 0.009 0.000 0.610 224 A CB 0.897 19.613 19.000 -0.473 0.000 1.371 224 A HN 0.602 nan 8.150 nan 0.000 0.510 225 D N 0.003 120.333 120.400 -0.116 0.000 2.177 225 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 225 D C -1.556 174.640 176.300 -0.173 0.000 1.063 225 D CA 0.765 54.747 54.000 -0.031 0.000 0.867 225 D CB 1.010 41.835 40.800 0.042 0.000 1.168 225 D HN 0.341 nan 8.370 nan 0.000 0.445 226 Y N 1.195 121.490 120.300 -0.009 0.000 2.391 226 Y HA 0.345 4.895 4.550 0.000 0.000 0.341 226 Y C -0.583 175.395 175.900 0.130 0.000 0.965 226 Y CA -0.794 57.393 58.100 0.144 0.000 1.067 226 Y CB 1.413 39.944 38.460 0.118 0.000 1.199 226 Y HN 0.255 nan 8.280 nan 0.000 0.450 227 Y N 1.659 122.191 120.300 0.386 0.000 2.425 227 Y HA 0.549 5.099 4.550 0.000 0.000 0.344 227 Y C 0.207 176.201 175.900 0.156 0.000 0.969 227 Y CA -1.253 57.008 58.100 0.268 0.000 1.052 227 Y CB 1.450 39.992 38.460 0.136 0.000 1.215 227 Y HN 0.772 nan 8.280 nan 0.000 0.451 228 c N 0.452 118.993 118.600 -0.099 0.000 2.347 228 c HA 0.956 5.526 4.570 -0.000 0.000 0.366 228 c C -0.057 173.968 174.090 -0.107 0.000 1.241 228 c CA -0.748 55.208 56.329 -0.623 0.000 2.360 228 c CB 0.708 42.591 42.510 -1.045 0.000 2.290 228 c HN 0.913 nan 8.230 nan 0.000 0.587 229 S N 0.121 115.699 115.700 -0.204 0.000 2.548 229 S HA 0.817 5.287 4.470 -0.000 0.000 0.278 229 S C -0.879 173.602 174.600 -0.198 0.000 1.150 229 S CA -0.307 57.795 58.200 -0.164 0.000 0.907 229 S CB 1.127 64.345 63.200 0.030 0.000 1.108 229 S HN 1.305 nan 8.310 nan 0.000 0.459 230 T N 0.355 114.764 114.554 -0.242 0.000 2.711 230 T HA 0.540 4.890 4.350 -0.000 0.000 0.302 230 T C -1.518 173.089 174.700 -0.156 0.000 1.373 230 T CA -0.913 61.094 62.100 -0.155 0.000 1.000 230 T CB 0.780 69.590 68.868 -0.096 0.000 1.483 230 T HN 0.831 nan 8.240 nan 0.000 0.499 231 W N 1.619 122.761 121.300 -0.263 0.000 2.313 231 W HA 0.476 5.136 4.660 -0.000 0.000 0.328 231 W C -1.154 175.256 176.519 -0.182 0.000 1.197 231 W CA 0.297 57.484 57.345 -0.263 0.000 1.235 231 W CB 1.013 30.330 29.460 -0.238 0.000 1.158 231 W HN 0.576 nan 8.180 nan 0.000 0.578 232 D N 2.254 122.297 120.400 -0.595 0.000 2.381 232 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 232 D C 0.702 176.811 176.300 -0.318 0.000 1.068 232 D CA -0.148 53.643 54.000 -0.349 0.000 0.832 232 D CB 1.817 42.425 40.800 -0.319 0.000 1.101 232 D HN 0.251 nan 8.370 nan 0.000 0.515 233 S N 1.350 117.055 115.700 0.009 0.000 2.423 233 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 233 S C 1.872 176.500 174.600 0.048 0.000 1.014 233 S CA 1.179 59.461 58.200 0.136 0.000 0.965 233 S CB 0.090 63.364 63.200 0.124 0.000 0.785 233 S HN 0.623 nan 8.310 nan 0.000 0.495 234 S N 1.824 117.511 115.700 -0.023 0.000 2.387 234 S HA 0.183 4.653 4.470 -0.000 0.000 0.221 234 S C 1.725 176.299 174.600 -0.044 0.000 1.041 234 S CA 0.332 58.520 58.200 -0.020 0.000 0.959 234 S CB -0.550 62.636 63.200 -0.022 0.000 0.843 234 S HN 0.361 nan 8.310 nan 0.000 0.488 235 L N 1.389 122.547 121.223 -0.107 0.000 2.313 235 L HA 0.162 4.502 4.340 -0.000 0.000 0.214 235 L C 0.581 177.370 176.870 -0.135 0.000 1.119 235 L CA 0.486 55.260 54.840 -0.111 0.000 0.809 235 L CB -0.492 41.488 42.059 -0.132 0.000 0.933 235 L HN 0.318 nan 8.230 nan 0.000 0.449 236 S N -1.137 114.420 115.700 -0.239 0.000 3.576 236 S HA -0.123 4.347 4.470 -0.000 0.000 0.294 236 S C 0.113 174.271 174.600 -0.738 0.000 1.224 236 S CA 0.414 58.478 58.200 -0.227 0.000 0.866 236 S CB -1.746 61.499 63.200 0.075 0.000 1.017 236 S HN 0.596 nan 8.310 nan 0.000 0.597 237 A N -0.161 121.930 122.820 -1.214 0.000 2.486 237 A HA 0.883 5.203 4.320 -0.000 0.000 0.289 237 A C -0.455 176.274 177.584 -1.426 0.000 1.176 237 A CA -0.639 50.770 52.037 -1.046 0.000 0.757 237 A CB 1.361 20.224 19.000 -0.228 0.000 1.337 237 A HN 0.655 nan 8.150 nan 0.000 0.423 238 V N 1.230 120.436 119.914 -1.179 0.000 2.394 238 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 238 V C 0.264 176.010 176.094 -0.580 0.000 1.031 238 V CA -0.291 61.475 62.300 -0.890 0.000 0.881 238 V CB 0.843 31.973 31.823 -1.155 0.000 0.982 238 V HN 1.057 nan 8.190 nan 0.000 0.451 239 V N 2.583 122.162 119.914 -0.558 0.000 3.093 239 V HA 0.839 4.959 4.120 -0.000 0.000 0.320 239 V C -0.820 174.837 176.094 -0.728 0.000 1.093 239 V CA -0.592 61.465 62.300 -0.405 0.000 1.016 239 V CB 1.987 33.690 31.823 -0.200 0.000 1.096 239 V HN 0.566 nan 8.190 nan 0.000 0.452 240 F N -0.585 119.408 119.950 0.072 0.000 2.726 240 F HA 0.883 5.410 4.527 0.000 0.000 0.324 240 F C 0.886 176.739 175.800 0.089 0.000 1.140 240 F CA -0.184 57.878 58.000 0.104 0.000 0.964 240 F CB 1.417 40.531 39.000 0.189 0.000 1.399 240 F HN 0.906 nan 8.300 nan 0.000 0.491 241 G N -0.416 108.569 108.800 0.309 0.000 2.532 241 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 241 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 241 G C 0.883 175.882 174.900 0.165 0.000 1.349 241 G CA -0.241 44.955 45.100 0.159 0.000 1.038 241 G HN 0.908 nan 8.290 nan 0.000 0.518 242 G N -1.407 107.437 108.800 0.072 0.000 2.408 242 G HA2 0.418 4.378 3.960 -0.000 0.000 0.217 242 G HA3 0.418 4.378 3.960 -0.000 0.000 0.217 242 G C 0.954 175.811 174.900 -0.072 0.000 1.150 242 G CA 1.212 46.336 45.100 0.040 0.000 0.776 242 G HN 2.039 nan 8.290 nan 0.000 0.542 243 G N -2.844 105.815 108.800 -0.235 0.000 2.484 243 G HA2 0.380 4.340 3.960 -0.000 0.000 0.685 243 G HA3 0.380 4.340 3.960 -0.000 0.000 0.685 243 G C -0.672 174.090 174.900 -0.230 0.000 1.294 243 G CA 0.041 44.796 45.100 -0.575 0.000 0.879 243 G HN 0.830 nan 8.290 nan 0.000 0.646 244 T N 0.967 115.416 114.554 -0.175 0.000 3.348 244 T HA 0.461 4.811 4.350 -0.000 0.000 0.328 244 T C -0.448 174.280 174.700 0.046 0.000 0.913 244 T CA -0.580 61.509 62.100 -0.018 0.000 1.043 244 T CB 0.601 69.496 68.868 0.045 0.000 1.021 244 T HN 0.639 nan 8.240 nan 0.000 0.461 245 K N 4.280 124.697 120.400 0.030 0.000 2.297 245 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 245 K C -0.796 175.845 176.600 0.067 0.000 1.053 245 K CA -0.589 55.736 56.287 0.064 0.000 0.940 245 K CB 0.891 33.413 32.500 0.037 0.000 1.019 245 K HN 0.552 nan 8.250 nan 0.000 0.475 246 L N 4.037 125.326 121.223 0.110 0.000 2.313 246 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 246 L C -0.456 176.456 176.870 0.071 0.000 1.013 246 L CA -0.072 54.808 54.840 0.066 0.000 0.816 246 L CB 1.571 43.658 42.059 0.048 0.000 1.236 246 L HN 0.698 nan 8.230 nan 0.000 0.419 247 T N 1.670 116.246 114.554 0.037 0.000 2.888 247 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 247 T C 0.840 175.552 174.700 0.020 0.000 1.017 247 T CA -0.158 61.964 62.100 0.036 0.000 1.022 247 T CB 1.659 70.543 68.868 0.027 0.000 1.013 247 T HN 0.473 nan 8.240 nan 0.000 0.465 248 V N -0.069 119.859 119.914 0.024 0.000 2.806 248 V HA 0.372 4.492 4.120 -0.000 0.000 0.239 248 V C 0.847 176.944 176.094 0.004 0.000 1.113 248 V CA -0.066 62.240 62.300 0.012 0.000 1.137 248 V CB -1.075 30.761 31.823 0.022 0.000 0.865 248 V HN 0.667 nan 8.190 nan 0.000 0.482 249 L N 0.000 121.229 121.223 0.009 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.843 54.840 0.005 0.000 0.813 249 L CB 0.000 42.064 42.059 0.008 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502