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 3bdm_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.311 176.300 0.018 0.000 1.140 4 M CA 0.000 55.310 55.300 0.017 0.000 0.988 4 M CB 0.000 32.608 32.600 0.014 0.000 1.302 5 T N 3.226 117.791 114.554 0.019 0.000 0.814 5 T HA -0.148 4.202 4.350 0.000 0.000 0.743 5 T C -0.709 174.009 174.700 0.031 0.000 0.988 5 T CA 1.263 63.374 62.100 0.019 0.000 3.927 5 T CB -1.118 67.754 68.868 0.007 0.000 2.218 5 T HN 0.662 nan 8.240 nan 0.000 0.384 6 D N 2.826 123.257 120.400 0.053 0.000 2.660 6 D HA -0.083 4.557 4.640 0.000 0.000 0.253 6 D C 1.249 177.587 176.300 0.063 0.000 1.256 6 D CA 0.374 54.434 54.000 0.101 0.000 0.914 6 D CB 0.430 41.286 40.800 0.093 0.000 1.137 6 D HN 0.507 nan 8.370 nan 0.000 0.542 7 R N 3.479 123.985 120.500 0.011 0.000 2.388 7 R HA -0.002 4.338 4.340 0.000 0.000 0.247 7 R C -0.047 176.108 176.300 -0.242 0.000 0.931 7 R CA -0.107 55.913 56.100 -0.133 0.000 1.082 7 R CB 0.249 30.422 30.300 -0.213 0.000 1.135 7 R HN 0.460 nan 8.270 nan 0.000 0.525 8 Y N 1.582 121.879 120.300 -0.005 0.000 2.849 8 Y HA 0.103 4.653 4.550 0.000 0.000 0.356 8 Y C 0.429 176.326 175.900 -0.006 0.000 1.236 8 Y CA -0.671 57.426 58.100 -0.006 0.000 1.508 8 Y CB 0.369 38.823 38.460 -0.009 0.000 1.619 8 Y HN -0.043 nan 8.280 nan 0.000 0.513 9 S N 1.059 116.797 115.700 0.063 0.000 2.525 9 S HA 0.781 5.251 4.470 0.000 0.000 0.278 9 S C 0.376 175.001 174.600 0.042 0.000 1.234 9 S CA -0.263 57.965 58.200 0.046 0.000 1.058 9 S CB 1.548 64.758 63.200 0.016 0.000 0.983 9 S HN 0.559 nan 8.310 nan 0.000 0.495 10 I N -0.227 120.166 120.570 -0.295 0.000 1.291 10 I HA -0.089 4.081 4.170 0.000 0.000 0.292 10 I C -0.741 174.984 176.117 -0.653 0.000 1.137 10 I CA -0.337 60.644 61.300 -0.532 0.000 2.992 10 I CB -0.989 36.526 38.000 -0.807 0.000 1.839 10 I HN 0.653 nan 8.210 nan 0.000 0.540 11 S N 1.265 116.985 115.700 0.033 0.000 2.543 11 S HA 0.632 5.102 4.470 0.000 0.000 0.271 11 S C -0.118 174.492 174.600 0.018 0.000 1.148 11 S CA -0.540 57.669 58.200 0.015 0.000 0.914 11 S CB 2.509 65.704 63.200 -0.008 0.000 1.096 11 S HN 0.384 nan 8.310 nan 0.000 0.471 12 L N 1.452 122.678 121.223 0.005 0.000 2.640 12 L HA 0.213 4.554 4.340 0.000 0.000 0.230 12 L C 0.890 177.745 176.870 -0.026 0.000 1.123 12 L CA 0.409 55.252 54.840 0.004 0.000 0.900 12 L CB 0.107 42.161 42.059 -0.009 0.000 1.146 12 L HN 0.583 nan 8.230 nan 0.000 0.484 13 T N -1.794 112.727 114.554 -0.056 0.000 2.061 13 T HA 0.427 4.777 4.350 0.000 0.000 0.190 13 T C 0.436 175.038 174.700 -0.163 0.000 0.781 13 T CA 0.466 62.500 62.100 -0.111 0.000 1.192 13 T CB 0.803 69.597 68.868 -0.124 0.000 2.891 13 T HN 0.353 nan 8.240 nan 0.000 0.450 14 S N 0.212 116.124 115.700 0.353 0.000 3.245 14 S HA -0.188 4.282 4.470 0.000 0.000 0.631 14 S C -0.820 173.911 174.600 0.218 0.000 2.821 14 S CA 0.147 58.483 58.200 0.227 0.000 3.266 14 S CB -1.559 61.806 63.200 0.276 0.000 0.314 14 S HN 0.564 nan 8.310 nan 0.000 1.621 15 F N 1.470 121.420 119.950 -0.000 0.000 2.581 15 F HA 0.644 5.171 4.527 0.000 0.000 0.311 15 F C 0.534 176.334 175.800 -0.000 0.000 1.113 15 F CA 0.084 58.082 58.000 -0.003 0.000 0.935 15 F CB 2.352 41.353 39.000 0.002 0.000 1.232 15 F HN 0.964 nan 8.300 nan 0.000 0.445 16 S N 1.847 117.670 115.700 0.204 0.000 2.646 16 S HA 0.488 4.958 4.470 0.000 0.000 0.276 16 S C -2.203 172.465 174.600 0.113 0.000 1.222 16 S CA -1.257 57.014 58.200 0.120 0.000 1.014 16 S CB 1.731 64.978 63.200 0.079 0.000 0.991 16 S HN 0.380 nan 8.310 nan 0.000 0.533 17 P HA -0.121 nan 4.420 nan 0.000 0.218 17 P C 1.553 178.878 177.300 0.043 0.000 1.146 17 P CA 1.516 64.647 63.100 0.051 0.000 0.813 17 P CB -0.119 31.605 31.700 0.041 0.000 0.778 18 S N -2.644 113.088 115.700 0.053 0.000 2.461 18 S HA 0.148 4.618 4.470 0.000 0.000 0.228 18 S C 1.844 176.473 174.600 0.049 0.000 1.005 18 S CA 1.002 59.229 58.200 0.045 0.000 0.942 18 S CB -0.863 62.366 63.200 0.048 0.000 0.776 18 S HN 0.301 nan 8.310 nan 0.000 0.514 19 G N 1.409 110.259 108.800 0.082 0.000 2.475 19 G HA2 -0.346 3.615 3.960 0.000 0.000 0.209 19 G HA3 -0.346 3.615 3.960 0.000 0.000 0.209 19 G C 0.928 175.949 174.900 0.202 0.000 1.127 19 G CA 0.465 45.629 45.100 0.106 0.000 0.681 19 G HN 1.375 nan 8.290 nan 0.000 0.517 20 T N 0.903 115.416 114.554 -0.068 0.000 3.437 20 T HA -0.118 4.232 4.350 0.000 0.000 0.275 20 T C 1.548 176.209 174.700 -0.065 0.000 1.230 20 T CA 2.113 64.187 62.100 -0.044 0.000 2.162 20 T CB -0.986 67.873 68.868 -0.015 0.000 0.785 20 T HN 0.991 nan 8.240 nan 0.000 0.555 21 K N 0.123 120.550 120.400 0.046 0.000 3.074 21 K HA -0.374 3.946 4.320 0.000 0.000 0.194 21 K C 2.371 178.993 176.600 0.036 0.000 0.817 21 K CA 2.234 58.543 56.287 0.036 0.000 0.879 21 K CB -1.961 30.557 32.500 0.030 0.000 1.612 21 K HN 0.610 nan 8.250 nan 0.000 0.587 22 G N 1.012 109.624 108.800 -0.314 0.000 2.863 22 G HA2 -0.442 3.518 3.960 0.000 0.000 0.248 22 G HA3 -0.442 3.518 3.960 0.000 0.000 0.248 22 G C 1.217 175.563 174.900 -0.923 0.000 1.155 22 G CA 1.853 46.545 45.100 -0.681 0.000 0.752 22 G HN 0.412 nan 8.290 nan 0.000 0.666 23 Q N 0.192 119.716 119.800 -0.460 0.000 2.173 23 Q HA -0.098 4.242 4.340 0.000 0.000 0.208 23 Q C 2.818 178.729 176.000 -0.148 0.000 0.989 23 Q CA 1.392 57.069 55.803 -0.209 0.000 0.872 23 Q CB -0.358 28.334 28.738 -0.076 0.000 0.909 23 Q HN 0.733 nan 8.270 nan 0.000 0.420 24 I N 0.723 121.197 120.570 -0.160 0.000 2.315 24 I HA -0.238 3.932 4.170 0.000 0.000 0.248 24 I C 1.590 177.674 176.117 -0.055 0.000 1.117 24 I CA 0.905 62.165 61.300 -0.068 0.000 1.404 24 I CB -0.258 37.708 38.000 -0.056 0.000 1.071 24 I HN 0.065 nan 8.210 nan 0.000 0.419 25 D N 0.487 120.791 120.400 -0.160 0.000 2.084 25 D HA -0.182 4.458 4.640 0.000 0.000 0.196 25 D C 2.141 178.475 176.300 0.058 0.000 0.985 25 D CA 1.564 55.508 54.000 -0.092 0.000 0.826 25 D CB -0.419 40.263 40.800 -0.197 0.000 0.978 25 D HN 0.243 nan 8.370 nan 0.000 0.456 26 Y N 1.340 121.656 120.300 0.028 0.000 2.207 26 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 26 Y C 2.476 178.396 175.900 0.033 0.000 1.156 26 Y CA 0.300 58.415 58.100 0.025 0.000 1.182 26 Y CB -1.356 37.113 38.460 0.015 0.000 0.979 26 Y HN -0.083 nan 8.280 nan 0.000 0.521 27 A N 0.255 123.178 122.820 0.171 0.000 1.883 27 A HA -0.169 4.151 4.320 0.000 0.000 0.217 27 A C 2.400 180.057 177.584 0.122 0.000 1.186 27 A CA 1.667 53.781 52.037 0.127 0.000 0.624 27 A CB -1.199 17.860 19.000 0.098 0.000 0.822 27 A HN 0.459 nan 8.150 nan 0.000 0.444 28 L N -0.762 120.528 121.223 0.111 0.000 2.131 28 L HA -0.166 4.174 4.340 0.000 0.000 0.210 28 L C 2.781 179.712 176.870 0.101 0.000 1.092 28 L CA 1.686 56.589 54.840 0.106 0.000 0.759 28 L CB -0.588 41.529 42.059 0.097 0.000 0.903 28 L HN 0.374 nan 8.230 nan 0.000 0.435 29 T N -0.394 114.229 114.554 0.116 0.000 2.720 29 T HA -0.216 4.134 4.350 0.000 0.000 0.268 29 T C 1.941 176.687 174.700 0.077 0.000 1.037 29 T CA 1.373 63.532 62.100 0.099 0.000 1.144 29 T CB -0.212 68.728 68.868 0.121 0.000 0.864 29 T HN 0.484 nan 8.240 nan 0.000 0.444 30 A N 0.799 123.671 122.820 0.088 0.000 1.972 30 A HA -0.039 4.281 4.320 0.000 0.000 0.219 30 A C 2.539 180.166 177.584 0.072 0.000 1.169 30 A CA 1.252 53.334 52.037 0.075 0.000 0.635 30 A CB -0.838 18.214 19.000 0.087 0.000 0.810 30 A HN 0.387 nan 8.150 nan 0.000 0.446 31 V N 0.249 120.213 119.914 0.083 0.000 2.358 31 V HA -0.222 3.898 4.120 0.000 0.000 0.246 31 V C 2.502 178.619 176.094 0.038 0.000 1.047 31 V CA 1.999 64.343 62.300 0.073 0.000 1.035 31 V CB -0.597 31.281 31.823 0.091 0.000 0.658 31 V HN 0.425 nan 8.190 nan 0.000 0.452 32 K N 0.052 120.476 120.400 0.040 0.000 2.032 32 K HA -0.188 4.132 4.320 0.000 0.000 0.209 32 K C 2.273 178.877 176.600 0.007 0.000 1.048 32 K CA 1.402 57.702 56.287 0.021 0.000 0.927 32 K CB -0.382 32.136 32.500 0.030 0.000 0.712 32 K HN 0.484 nan 8.250 nan 0.000 0.441 33 Q N -0.022 119.787 119.800 0.014 0.000 2.170 33 Q HA -0.049 4.292 4.340 0.000 0.000 0.203 33 Q C 1.307 177.301 176.000 -0.009 0.000 0.976 33 Q CA 0.729 56.535 55.803 0.005 0.000 0.858 33 Q CB -0.840 27.907 28.738 0.014 0.000 0.907 33 Q HN 0.255 nan 8.270 nan 0.000 0.433 34 G N 0.895 109.687 108.800 -0.012 0.000 2.690 34 G HA2 0.216 4.176 3.960 0.000 0.000 0.239 34 G HA3 0.216 4.176 3.960 0.000 0.000 0.239 34 G C 0.047 174.896 174.900 -0.084 0.000 1.233 34 G CA -0.523 44.548 45.100 -0.048 0.000 0.847 34 G HN 0.054 nan 8.290 nan 0.000 0.588 35 V N 0.409 120.248 119.914 -0.125 0.000 2.872 35 V HA 0.058 4.178 4.120 0.000 0.000 0.307 35 V C 1.293 177.299 176.094 -0.146 0.000 1.072 35 V CA 0.050 62.275 62.300 -0.125 0.000 1.148 35 V CB 0.858 32.596 31.823 -0.141 0.000 0.954 35 V HN 0.803 nan 8.190 nan 0.000 0.490 36 T N 3.862 118.355 114.554 -0.101 0.000 2.900 36 T HA 0.439 4.789 4.350 0.000 0.000 0.307 36 T C 0.100 174.735 174.700 -0.108 0.000 1.065 36 T CA -0.018 62.027 62.100 -0.092 0.000 1.105 36 T CB 0.739 69.573 68.868 -0.056 0.000 0.979 36 T HN 1.070 nan 8.240 nan 0.000 0.544 37 S N 1.451 117.089 115.700 -0.103 0.000 2.537 37 S HA 0.722 5.192 4.470 0.000 0.000 0.271 37 S C -1.371 173.185 174.600 -0.073 0.000 1.148 37 S CA -1.146 56.998 58.200 -0.093 0.000 0.868 37 S CB 1.044 64.159 63.200 -0.142 0.000 1.115 37 S HN 0.662 nan 8.310 nan 0.000 0.461 38 L N -1.083 120.110 121.223 -0.049 0.000 2.397 38 L HA 1.124 5.464 4.340 0.000 0.000 0.251 38 L C -0.107 176.743 176.870 -0.033 0.000 1.064 38 L CA -0.693 54.112 54.840 -0.059 0.000 0.859 38 L CB 0.943 42.970 42.059 -0.053 0.000 1.468 38 L HN 1.164 nan 8.230 nan 0.000 0.411 39 G N -0.088 108.683 108.800 -0.048 0.000 2.706 39 G HA2 0.777 4.737 3.960 0.000 0.000 0.297 39 G HA3 0.777 4.737 3.960 0.000 0.000 0.297 39 G C -1.841 173.052 174.900 -0.012 0.000 1.403 39 G CA -0.570 44.525 45.100 -0.008 0.000 0.954 39 G HN 0.610 nan 8.290 nan 0.000 0.500 40 I N 0.396 120.985 120.570 0.031 0.000 2.571 40 I HA 0.393 4.564 4.170 0.000 0.000 0.289 40 I C -0.290 175.897 176.117 0.116 0.000 1.115 40 I CA -0.686 60.657 61.300 0.072 0.000 1.045 40 I CB 2.749 40.815 38.000 0.109 0.000 1.238 40 I HN 0.434 nan 8.210 nan 0.000 0.424 41 K N 5.090 125.596 120.400 0.177 0.000 2.234 41 K HA 0.846 5.166 4.320 0.000 0.000 0.277 41 K C -0.429 176.343 176.600 0.287 0.000 1.038 41 K CA -0.257 56.145 56.287 0.193 0.000 0.888 41 K CB 1.264 33.871 32.500 0.180 0.000 1.091 41 K HN 0.787 nan 8.250 nan 0.000 0.467 42 A N 2.070 124.933 122.820 0.072 0.000 2.580 42 A HA 0.272 4.593 4.320 0.000 0.000 0.275 42 A C 1.016 178.574 177.584 -0.042 0.000 1.321 42 A CA 0.028 52.063 52.037 -0.002 0.000 0.924 42 A CB 0.197 19.140 19.000 -0.096 0.000 1.512 42 A HN 0.853 nan 8.150 nan 0.000 0.492 43 T N -2.065 112.440 114.554 -0.082 0.000 3.067 43 T HA 0.003 4.353 4.350 0.000 0.000 0.257 43 T C 0.473 175.130 174.700 -0.071 0.000 1.105 43 T CA 1.023 63.103 62.100 -0.034 0.000 1.104 43 T CB -0.305 68.546 68.868 -0.028 0.000 0.925 43 T HN 0.749 nan 8.240 nan 0.000 0.498 44 N N 0.512 119.063 118.700 -0.248 0.000 2.466 44 N HA 0.417 5.157 4.740 0.000 0.000 0.272 44 N C 0.217 175.232 175.510 -0.824 0.000 1.455 44 N CA -0.078 52.775 53.050 -0.328 0.000 0.875 44 N CB 0.927 39.360 38.487 -0.091 0.000 1.372 44 N HN 0.568 nan 8.380 nan 0.000 0.492 45 G N -0.631 107.374 108.800 -1.325 0.000 2.313 45 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 45 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 45 G C -2.292 172.266 174.900 -0.569 0.000 1.356 45 G CA -0.432 44.017 45.100 -1.085 0.000 0.833 45 G HN 0.086 nan 8.290 nan 0.000 0.552 46 V N -0.919 118.865 119.914 -0.216 0.000 3.049 46 V HA 0.859 4.979 4.120 0.000 0.000 0.309 46 V C -0.761 175.333 176.094 -0.001 0.000 1.148 46 V CA -0.770 61.516 62.300 -0.023 0.000 0.990 46 V CB 1.809 33.705 31.823 0.121 0.000 1.039 46 V HN 1.513 nan 8.190 nan 0.000 0.430 47 V N 5.013 124.939 119.914 0.021 0.000 2.841 47 V HA 0.779 4.899 4.120 0.000 0.000 0.310 47 V C -1.271 174.842 176.094 0.032 0.000 1.090 47 V CA -0.487 61.818 62.300 0.009 0.000 0.930 47 V CB 1.928 33.747 31.823 -0.007 0.000 1.014 47 V HN 0.866 nan 8.190 nan 0.000 0.425 48 I N 3.959 124.547 120.570 0.030 0.000 2.647 48 I HA 1.037 5.207 4.170 0.000 0.000 0.295 48 I C -0.549 175.583 176.117 0.025 0.000 1.078 48 I CA -0.699 60.628 61.300 0.044 0.000 1.048 48 I CB 1.900 39.955 38.000 0.092 0.000 1.239 48 I HN 0.896 nan 8.210 nan 0.000 0.421 49 A N 3.356 126.185 122.820 0.015 0.000 2.609 49 A HA 0.925 5.245 4.320 0.000 0.000 0.291 49 A C -0.715 176.864 177.584 -0.009 0.000 1.096 49 A CA -0.455 51.585 52.037 0.004 0.000 0.684 49 A CB 2.152 21.155 19.000 0.006 0.000 1.282 49 A HN 0.907 nan 8.150 nan 0.000 0.412 50 T N -0.825 113.718 114.554 -0.017 0.000 2.671 50 T HA 0.535 4.885 4.350 0.000 0.000 0.300 50 T C -1.771 172.915 174.700 -0.022 0.000 1.238 50 T CA -0.232 61.842 62.100 -0.043 0.000 1.020 50 T CB 1.483 70.290 68.868 -0.102 0.000 1.503 50 T HN 0.879 nan 8.240 nan 0.000 0.497 51 E N 1.271 121.452 120.200 -0.031 0.000 2.171 51 E HA 0.381 4.731 4.350 0.000 0.000 0.271 51 E C -0.904 175.683 176.600 -0.021 0.000 0.916 51 E CA -0.628 55.770 56.400 -0.003 0.000 0.774 51 E CB 1.007 30.723 29.700 0.027 0.000 1.128 51 E HN 0.396 nan 8.360 nan 0.000 0.403 52 K N 4.160 124.554 120.400 -0.010 0.000 2.127 52 K HA 0.054 4.374 4.320 0.000 0.000 0.261 52 K C -0.256 176.347 176.600 0.005 0.000 1.129 52 K CA -0.173 56.114 56.287 -0.002 0.000 0.993 52 K CB 0.241 32.742 32.500 0.002 0.000 1.410 52 K HN 0.198 nan 8.250 nan 0.000 0.380 53 K N 2.259 122.660 120.400 0.001 0.000 2.243 53 K HA 0.014 4.334 4.320 0.000 0.000 0.232 53 K C -0.110 176.497 176.600 0.012 0.000 1.237 53 K CA -0.021 56.269 56.287 0.005 0.000 1.161 53 K CB -0.234 32.262 32.500 -0.006 0.000 1.505 53 K HN 0.215 nan 8.250 nan 0.000 0.271 54 S N 1.607 117.316 115.700 0.015 0.000 2.599 54 S HA -0.071 4.399 4.470 0.000 0.000 0.303 54 S C 0.280 174.890 174.600 0.017 0.000 1.267 54 S CA 0.136 58.346 58.200 0.017 0.000 1.055 54 S CB 0.247 63.456 63.200 0.015 0.000 0.790 54 S HN 0.592 nan 8.310 nan 0.000 0.500 55 S N 3.303 119.014 115.700 0.020 0.000 2.526 55 S HA 0.450 4.920 4.470 0.000 0.000 0.247 55 S C -0.393 174.216 174.600 0.015 0.000 1.076 55 S CA -0.070 58.141 58.200 0.018 0.000 1.105 55 S CB -0.282 62.931 63.200 0.023 0.000 0.793 55 S HN 0.789 nan 8.310 nan 0.000 0.458 56 S N 1.563 117.271 115.700 0.014 0.000 2.915 56 S HA 0.082 4.552 4.470 0.000 0.000 0.274 56 S C -2.780 171.827 174.600 0.011 0.000 0.746 56 S CA -0.736 57.471 58.200 0.012 0.000 0.796 56 S CB 0.488 63.695 63.200 0.012 0.000 1.004 56 S HN 0.058 nan 8.310 nan 0.000 0.549 57 P HA 0.099 nan 4.420 nan 0.000 0.234 57 P C 1.268 178.573 177.300 0.009 0.000 1.167 57 P CA 0.470 63.575 63.100 0.009 0.000 0.763 57 P CB 0.017 31.721 31.700 0.008 0.000 0.835 58 L N -1.196 120.032 121.223 0.009 0.000 2.446 58 L HA 0.178 4.518 4.340 0.000 0.000 0.219 58 L C 1.387 178.263 176.870 0.011 0.000 1.116 58 L CA -0.116 54.730 54.840 0.009 0.000 0.844 58 L CB -0.404 41.660 42.059 0.009 0.000 0.970 58 L HN -0.103 nan 8.230 nan 0.000 0.457 59 A N 0.781 123.609 122.820 0.013 0.000 2.354 59 A HA 0.526 4.846 4.320 0.000 0.000 0.269 59 A C 0.063 177.657 177.584 0.016 0.000 1.109 59 A CA -0.308 51.739 52.037 0.015 0.000 0.800 59 A CB 0.328 19.339 19.000 0.018 0.000 1.045 59 A HN 0.165 nan 8.150 nan 0.000 0.489 60 M N 3.533 123.144 119.600 0.017 0.000 2.152 60 M HA 0.129 4.609 4.480 0.000 0.000 0.354 60 M C 1.192 177.505 176.300 0.021 0.000 1.173 60 M CA -0.181 55.129 55.300 0.017 0.000 1.110 60 M CB 0.954 33.564 32.600 0.016 0.000 1.366 60 M HN 0.919 nan 8.290 nan 0.000 0.415 61 S N 0.994 116.707 115.700 0.020 0.000 2.528 61 S HA -0.159 4.311 4.470 0.000 0.000 0.244 61 S C 1.001 175.618 174.600 0.029 0.000 0.982 61 S CA 1.201 59.416 58.200 0.026 0.000 0.953 61 S CB -0.312 62.900 63.200 0.020 0.000 0.754 61 S HN 0.701 nan 8.310 nan 0.000 0.529 62 E N 1.999 122.214 120.200 0.024 0.000 2.158 62 E HA -0.015 4.335 4.350 0.000 0.000 0.191 62 E C 1.681 178.301 176.600 0.034 0.000 0.982 62 E CA 1.176 57.592 56.400 0.027 0.000 0.823 62 E CB -0.906 28.805 29.700 0.020 0.000 0.766 62 E HN 0.790 nan 8.360 nan 0.000 0.468 63 T N -0.361 114.212 114.554 0.032 0.000 3.792 63 T HA 0.352 4.702 4.350 0.000 0.000 0.233 63 T C 0.105 174.832 174.700 0.044 0.000 0.860 63 T CA -0.069 62.051 62.100 0.034 0.000 0.915 63 T CB -0.750 68.135 68.868 0.028 0.000 1.216 63 T HN 0.003 nan 8.240 nan 0.000 0.664 64 L N -0.361 120.895 121.223 0.055 0.000 2.703 64 L HA 0.410 4.750 4.340 0.000 0.000 0.257 64 L C -1.169 175.757 176.870 0.094 0.000 0.923 64 L CA -0.478 54.406 54.840 0.074 0.000 0.936 64 L CB 2.216 44.320 42.059 0.074 0.000 1.482 64 L HN 0.118 nan 8.230 nan 0.000 0.432 65 S N 1.629 117.405 115.700 0.126 0.000 2.552 65 S HA 0.424 4.894 4.470 0.000 0.000 0.314 65 S C 0.292 175.035 174.600 0.237 0.000 1.099 65 S CA -0.645 57.651 58.200 0.160 0.000 1.070 65 S CB 1.782 65.076 63.200 0.157 0.000 0.998 65 S HN 0.598 nan 8.310 nan 0.000 0.474 66 K N 1.595 122.117 120.400 0.203 0.000 2.323 66 K HA 0.193 4.514 4.320 0.000 0.000 0.197 66 K C -0.163 176.565 176.600 0.213 0.000 1.043 66 K CA 0.511 56.922 56.287 0.207 0.000 0.997 66 K CB 0.449 33.017 32.500 0.114 0.000 0.807 66 K HN 0.334 nan 8.250 nan 0.000 0.497 67 V N 2.083 122.137 119.914 0.233 0.000 2.328 67 V HA 0.198 4.318 4.120 0.000 0.000 0.278 67 V C -0.483 175.814 176.094 0.338 0.000 1.021 67 V CA -0.513 61.955 62.300 0.281 0.000 0.838 67 V CB 1.345 33.294 31.823 0.209 0.000 0.999 67 V HN 0.051 nan 8.190 nan 0.000 0.447 68 S N 4.755 120.659 115.700 0.340 0.000 2.607 68 S HA 0.698 5.168 4.470 0.000 0.000 0.303 68 S C -0.537 174.015 174.600 -0.081 0.000 1.086 68 S CA -0.604 57.693 58.200 0.160 0.000 0.995 68 S CB 2.137 65.381 63.200 0.074 0.000 1.084 68 S HN 0.670 nan 8.310 nan 0.000 0.507 69 L N 2.921 123.937 121.223 -0.345 0.000 2.276 69 L HA 0.439 4.779 4.340 0.000 0.000 0.286 69 L C 0.053 176.682 176.870 -0.402 0.000 1.061 69 L CA -0.430 53.935 54.840 -0.791 0.000 0.807 69 L CB 0.267 41.800 42.059 -0.877 0.000 1.177 69 L HN 0.734 nan 8.230 nan 0.000 0.429 70 L N 3.239 124.248 121.223 -0.356 0.000 2.286 70 L HA 0.197 4.538 4.340 0.000 0.000 0.203 70 L C 0.783 177.541 176.870 -0.186 0.000 1.068 70 L CA 0.774 55.493 54.840 -0.202 0.000 0.811 70 L CB 0.043 42.018 42.059 -0.141 0.000 0.989 70 L HN 0.792 nan 8.230 nan 0.000 0.467 71 T N -5.408 108.978 114.554 -0.280 0.000 2.816 71 T HA 0.317 4.667 4.350 0.000 0.000 0.299 71 T C -2.443 171.990 174.700 -0.445 0.000 1.230 71 T CA -1.432 60.415 62.100 -0.420 0.000 1.007 71 T CB 1.633 70.259 68.868 -0.402 0.000 1.289 71 T HN -0.261 nan 8.240 nan 0.000 0.508 72 P HA 0.079 nan 4.420 nan 0.000 0.229 72 P C -0.039 177.204 177.300 -0.095 0.000 1.150 72 P CA 0.979 63.915 63.100 -0.274 0.000 0.765 72 P CB 0.020 31.567 31.700 -0.255 0.000 0.783 73 D N -0.720 119.616 120.400 -0.107 0.000 2.620 73 D HA 0.311 4.951 4.640 0.000 0.000 0.260 73 D C 0.373 176.724 176.300 0.086 0.000 1.367 73 D CA 0.015 54.047 54.000 0.054 0.000 0.805 73 D CB 0.977 41.822 40.800 0.074 0.000 1.096 73 D HN 0.254 nan 8.370 nan 0.000 0.488 74 I N 0.457 121.028 120.570 0.002 0.000 2.610 74 I HA 0.469 4.639 4.170 0.000 0.000 0.289 74 I C -0.072 176.015 176.117 -0.050 0.000 1.163 74 I CA -0.851 60.469 61.300 0.032 0.000 1.044 74 I CB 2.545 40.529 38.000 -0.028 0.000 1.251 74 I HN -0.161 nan 8.210 nan 0.000 0.424 75 G N 3.630 112.526 108.800 0.159 0.000 2.533 75 G HA2 0.895 4.855 3.960 0.000 0.000 0.304 75 G HA3 0.895 4.855 3.960 0.000 0.000 0.304 75 G C -1.503 173.526 174.900 0.215 0.000 1.263 75 G CA -0.572 44.646 45.100 0.196 0.000 0.964 75 G HN 0.767 nan 8.290 nan 0.000 0.479 76 A N -0.755 122.202 122.820 0.228 0.000 2.485 76 A HA 0.934 5.254 4.320 0.000 0.000 0.292 76 A C -1.224 176.570 177.584 0.351 0.000 1.147 76 A CA -0.845 51.352 52.037 0.265 0.000 0.750 76 A CB 2.099 21.235 19.000 0.227 0.000 1.331 76 A HN 1.947 nan 8.150 nan 0.000 0.419 77 V N 0.079 120.187 119.914 0.323 0.000 3.225 77 V HA 0.727 4.847 4.120 0.000 0.000 0.293 77 V C -1.878 174.307 176.094 0.151 0.000 1.405 77 V CA -0.393 62.021 62.300 0.190 0.000 1.038 77 V CB 2.240 34.129 31.823 0.110 0.000 1.123 77 V HN 1.772 nan 8.190 nan 0.000 0.447 78 Y N 1.466 121.572 120.300 -0.323 0.000 2.974 78 Y HA 0.934 5.484 4.550 0.000 0.000 0.310 78 Y C -0.751 175.055 175.900 -0.157 0.000 1.526 78 Y CA -1.372 56.591 58.100 -0.229 0.000 1.087 78 Y CB 1.496 39.740 38.460 -0.361 0.000 1.404 78 Y HN 0.532 nan 8.280 nan 0.000 0.491 79 S N -0.075 115.444 115.700 -0.302 0.000 2.605 79 S HA 0.664 5.134 4.470 0.000 0.000 0.279 79 S C -0.372 174.231 174.600 0.005 0.000 1.166 79 S CA -0.195 57.806 58.200 -0.331 0.000 0.975 79 S CB 0.935 64.041 63.200 -0.157 0.000 1.111 79 S HN 1.749 nan 8.310 nan 0.000 0.465 80 G N 2.798 111.612 108.800 0.025 0.000 2.240 80 G HA2 0.073 4.033 3.960 0.000 0.000 0.199 80 G HA3 0.073 4.033 3.960 0.000 0.000 0.199 80 G C -1.459 173.603 174.900 0.271 0.000 1.342 80 G CA -0.915 44.290 45.100 0.174 0.000 1.145 80 G HN 0.608 nan 8.290 nan 0.000 0.477 81 M N 2.523 122.287 119.600 0.274 0.000 2.108 81 M HA 0.395 4.876 4.480 0.000 0.000 0.347 81 M C 1.734 178.177 176.300 0.239 0.000 1.326 81 M CA 0.398 55.834 55.300 0.226 0.000 1.126 81 M CB 1.075 33.762 32.600 0.145 0.000 1.606 81 M HN 0.861 nan 8.290 nan 0.000 0.462 82 G N 4.057 113.017 108.800 0.266 0.000 2.553 82 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 82 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 82 G C -1.013 173.910 174.900 0.039 0.000 1.195 82 G CA 0.968 46.146 45.100 0.130 0.000 0.779 82 G HN 0.522 nan 8.290 nan 0.000 0.577 83 P HA -0.038 nan 4.420 nan 0.000 0.216 83 P C 1.122 178.456 177.300 0.058 0.000 1.150 83 P CA 1.475 64.602 63.100 0.046 0.000 0.843 83 P CB -0.002 31.720 31.700 0.037 0.000 0.787 84 D N -2.241 118.217 120.400 0.097 0.000 2.144 84 D HA -0.179 4.461 4.640 0.000 0.000 0.200 84 D C 1.801 178.217 176.300 0.194 0.000 0.978 84 D CA 1.019 55.142 54.000 0.204 0.000 0.833 84 D CB -0.953 40.013 40.800 0.276 0.000 0.961 84 D HN 0.214 nan 8.370 nan 0.000 0.470 85 Y N 1.554 121.776 120.300 -0.131 0.000 2.145 85 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 85 Y C 2.414 178.191 175.900 -0.205 0.000 1.145 85 Y CA 1.641 59.557 58.100 -0.306 0.000 1.148 85 Y CB -0.147 37.759 38.460 -0.924 0.000 0.981 85 Y HN -0.214 nan 8.280 nan 0.000 0.507 86 R N 0.138 120.558 120.500 -0.133 0.000 2.097 86 R HA -0.198 4.142 4.340 0.000 0.000 0.236 86 R C 2.372 178.570 176.300 -0.170 0.000 1.135 86 R CA 2.766 58.763 56.100 -0.171 0.000 0.934 86 R CB -0.838 29.442 30.300 -0.035 0.000 0.846 86 R HN 0.466 nan 8.270 nan 0.000 0.431 87 V N -0.960 118.919 119.914 -0.059 0.000 2.490 87 V HA -0.146 3.974 4.120 0.000 0.000 0.250 87 V C 2.076 178.130 176.094 -0.067 0.000 1.061 87 V CA 1.603 63.889 62.300 -0.023 0.000 1.064 87 V CB -0.569 31.294 31.823 0.066 0.000 0.670 87 V HN 0.297 nan 8.190 nan 0.000 0.461 88 L N -0.259 120.892 121.223 -0.119 0.000 2.141 88 L HA -0.079 4.261 4.340 0.000 0.000 0.209 88 L C 2.657 179.352 176.870 -0.292 0.000 1.094 88 L CA 1.278 55.973 54.840 -0.242 0.000 0.763 88 L CB -0.378 41.476 42.059 -0.341 0.000 0.908 88 L HN 0.277 nan 8.230 nan 0.000 0.437 89 V N -0.476 119.196 119.914 -0.404 0.000 2.358 89 V HA -0.271 3.849 4.120 0.000 0.000 0.246 89 V C 2.096 178.056 176.094 -0.224 0.000 1.047 89 V CA 1.757 63.823 62.300 -0.389 0.000 1.035 89 V CB -0.451 31.051 31.823 -0.536 0.000 0.658 89 V HN 0.443 nan 8.190 nan 0.000 0.452 90 D N 0.215 120.508 120.400 -0.179 0.000 2.084 90 D HA -0.176 4.464 4.640 0.000 0.000 0.194 90 D C 2.235 178.480 176.300 -0.092 0.000 0.990 90 D CA 1.367 55.298 54.000 -0.114 0.000 0.826 90 D CB -0.169 40.580 40.800 -0.085 0.000 0.971 90 D HN 0.412 nan 8.370 nan 0.000 0.453 91 K N 0.616 120.961 120.400 -0.091 0.000 2.063 91 K HA -0.074 4.246 4.320 0.000 0.000 0.208 91 K C 2.404 178.957 176.600 -0.078 0.000 1.048 91 K CA 0.950 57.194 56.287 -0.071 0.000 0.928 91 K CB -0.042 32.416 32.500 -0.070 0.000 0.713 91 K HN -0.074 nan 8.250 nan 0.000 0.442 92 S N 0.625 116.257 115.700 -0.114 0.000 2.356 92 S HA -0.106 4.364 4.470 0.000 0.000 0.223 92 S C 1.858 176.427 174.600 -0.051 0.000 1.032 92 S CA 1.176 59.314 58.200 -0.104 0.000 1.005 92 S CB -0.105 63.008 63.200 -0.144 0.000 0.867 92 S HN 0.263 nan 8.310 nan 0.000 0.449 93 R N 1.134 121.603 120.500 -0.052 0.000 2.081 93 R HA -0.039 4.301 4.340 0.000 0.000 0.235 93 R C 2.447 178.797 176.300 0.083 0.000 1.131 93 R CA 1.333 57.441 56.100 0.013 0.000 0.960 93 R CB -0.193 30.086 30.300 -0.035 0.000 0.856 93 R HN 0.295 nan 8.270 nan 0.000 0.436 94 K N 0.536 120.944 120.400 0.013 0.000 2.002 94 K HA -0.121 4.199 4.320 0.000 0.000 0.209 94 K C 2.003 178.651 176.600 0.081 0.000 1.048 94 K CA 1.390 57.689 56.287 0.021 0.000 0.930 94 K CB -0.276 32.214 32.500 -0.018 0.000 0.714 94 K HN 0.053 nan 8.250 nan 0.000 0.438 95 V N 1.177 121.117 119.914 0.043 0.000 2.568 95 V HA -0.215 3.905 4.120 0.000 0.000 0.253 95 V C 2.071 178.214 176.094 0.081 0.000 1.072 95 V CA 2.050 64.376 62.300 0.044 0.000 1.084 95 V CB -0.414 31.408 31.823 -0.002 0.000 0.676 95 V HN 0.484 nan 8.190 nan 0.000 0.469 96 A N -1.569 121.312 122.820 0.103 0.000 2.015 96 A HA -0.197 4.123 4.320 0.000 0.000 0.219 96 A C 1.848 179.498 177.584 0.110 0.000 1.163 96 A CA 1.979 54.079 52.037 0.105 0.000 0.646 96 A CB -0.622 18.451 19.000 0.120 0.000 0.806 96 A HN 0.755 nan 8.150 nan 0.000 0.448 97 H N -0.542 118.568 119.070 0.067 0.000 2.284 97 H HA -0.025 4.531 4.556 0.000 0.000 0.314 97 H C 2.720 178.060 175.328 0.021 0.000 1.058 97 H CA 2.319 58.388 56.048 0.034 0.000 1.394 97 H CB -0.676 29.098 29.762 0.019 0.000 1.431 97 H HN 0.543 nan 8.280 nan 0.000 0.537 98 T N -1.632 113.015 114.554 0.155 0.000 2.721 98 T HA -0.166 4.184 4.350 0.000 0.000 0.268 98 T C 1.708 176.431 174.700 0.039 0.000 1.038 98 T CA 1.834 63.974 62.100 0.067 0.000 1.145 98 T CB -0.505 68.389 68.868 0.043 0.000 0.858 98 T HN 0.133 nan 8.240 nan 0.000 0.459 99 S N -0.643 115.100 115.700 0.073 0.000 2.575 99 S HA 0.432 4.902 4.470 0.000 0.000 0.237 99 S C 0.001 174.703 174.600 0.171 0.000 0.975 99 S CA -0.657 57.591 58.200 0.081 0.000 0.960 99 S CB 0.001 63.253 63.200 0.086 0.000 0.822 99 S HN 0.678 nan 8.310 nan 0.000 0.472 100 Y N 0.544 120.847 120.300 0.004 0.000 3.241 100 Y HA 0.265 4.815 4.550 0.000 0.000 0.158 100 Y C 1.591 177.491 175.900 0.000 0.000 0.971 100 Y CA 0.060 58.205 58.100 0.075 0.000 1.842 100 Y CB -0.183 38.316 38.460 0.065 0.000 1.377 100 Y HN -0.062 nan 8.280 nan 0.000 0.281 101 K N 1.081 121.537 120.400 0.093 0.000 2.103 101 K HA -0.140 4.180 4.320 0.000 0.000 0.207 101 K C 1.007 177.517 176.600 -0.150 0.000 1.048 101 K CA 1.562 57.758 56.287 -0.152 0.000 0.930 101 K CB -0.137 32.024 32.500 -0.565 0.000 0.716 101 K HN 0.237 nan 8.250 nan 0.000 0.444 102 R N 0.517 120.951 120.500 -0.110 0.000 2.526 102 R HA -0.045 4.295 4.340 0.000 0.000 0.223 102 R C 0.470 176.661 176.300 -0.183 0.000 1.250 102 R CA -0.037 55.999 56.100 -0.106 0.000 1.227 102 R CB -0.334 29.936 30.300 -0.050 0.000 1.109 102 R HN 0.305 nan 8.270 nan 0.000 0.499 103 Y N 0.494 120.624 120.300 -0.284 0.000 2.483 103 Y HA -0.296 4.254 4.550 0.000 0.000 0.261 103 Y C 1.918 177.730 175.900 -0.148 0.000 1.215 103 Y CA 1.332 59.284 58.100 -0.246 0.000 1.540 103 Y CB -0.792 37.437 38.460 -0.385 0.000 0.966 103 Y HN 0.459 nan 8.280 nan 0.000 0.624 104 G N 0.248 109.023 108.800 -0.042 0.000 2.198 104 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 104 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 104 G C -0.176 174.699 174.900 -0.042 0.000 1.025 104 G CA 0.420 45.485 45.100 -0.058 0.000 0.769 104 G HN 0.617 nan 8.290 nan 0.000 0.507 105 E N -1.279 118.919 120.200 -0.003 0.000 2.392 105 E HA 0.566 4.916 4.350 0.000 0.000 0.279 105 E C -0.978 175.663 176.600 0.068 0.000 0.964 105 E CA -1.400 55.020 56.400 0.034 0.000 0.777 105 E CB 1.064 30.855 29.700 0.151 0.000 1.249 105 E HN 0.105 nan 8.360 nan 0.000 0.449 106 Y N 1.572 121.918 120.300 0.077 0.000 2.397 106 Y HA 0.190 4.740 4.550 0.000 0.000 0.335 106 Y C -1.620 174.163 175.900 -0.195 0.000 1.213 106 Y CA -1.311 56.769 58.100 -0.032 0.000 1.391 106 Y CB 0.289 38.705 38.460 -0.073 0.000 1.293 106 Y HN 0.363 nan 8.280 nan 0.000 0.557 107 P HA 0.056 nan 4.420 nan 0.000 0.270 107 P C -2.673 174.352 177.300 -0.458 0.000 1.223 107 P CA -1.230 61.275 63.100 -0.992 0.000 0.785 107 P CB 0.433 31.646 31.700 -0.811 0.000 0.923 108 P HA 0.089 nan 4.420 nan 0.000 0.286 108 P C 0.824 178.010 177.300 -0.190 0.000 1.261 108 P CA -0.137 62.834 63.100 -0.215 0.000 0.821 108 P CB 0.581 32.182 31.700 -0.164 0.000 1.013 109 T N 2.876 117.366 114.554 -0.107 0.000 2.527 109 T HA -0.300 4.050 4.350 0.000 0.000 0.258 109 T C 1.671 176.219 174.700 -0.254 0.000 1.175 109 T CA 2.854 64.900 62.100 -0.089 0.000 1.168 109 T CB -0.949 67.968 68.868 0.082 0.000 0.860 109 T HN 0.634 nan 8.240 nan 0.000 0.429 110 K N 1.684 121.911 120.400 -0.288 0.000 2.059 110 K HA -0.157 4.163 4.320 0.000 0.000 0.212 110 K C 2.359 178.739 176.600 -0.367 0.000 1.050 110 K CA 1.868 57.861 56.287 -0.490 0.000 0.927 110 K CB -0.849 31.538 32.500 -0.189 0.000 0.714 110 K HN 0.331 nan 8.250 nan 0.000 0.447 111 L N 0.461 121.535 121.223 -0.248 0.000 2.027 111 L HA -0.135 4.205 4.340 0.000 0.000 0.206 111 L C 2.690 179.417 176.870 -0.238 0.000 1.074 111 L CA 0.557 55.271 54.840 -0.210 0.000 0.745 111 L CB -0.563 41.388 42.059 -0.181 0.000 0.898 111 L HN 0.200 nan 8.230 nan 0.000 0.433 112 L N -0.232 120.839 121.223 -0.254 0.000 2.046 112 L HA -0.140 4.200 4.340 0.000 0.000 0.208 112 L C 2.360 179.075 176.870 -0.259 0.000 1.077 112 L CA 1.649 56.360 54.840 -0.215 0.000 0.747 112 L CB -0.500 41.451 42.059 -0.180 0.000 0.896 112 L HN -0.074 nan 8.230 nan 0.000 0.432 113 V N -1.013 118.693 119.914 -0.346 0.000 2.407 113 V HA -0.261 3.859 4.120 0.000 0.000 0.248 113 V C 2.778 178.488 176.094 -0.640 0.000 1.055 113 V CA 1.775 63.798 62.300 -0.462 0.000 1.049 113 V CB -0.786 30.674 31.823 -0.604 0.000 0.662 113 V HN 0.640 nan 8.190 nan 0.000 0.455 114 S N -0.840 114.494 115.700 -0.609 0.000 2.399 114 S HA -0.197 4.273 4.470 0.000 0.000 0.231 114 S C 2.003 176.407 174.600 -0.327 0.000 1.022 114 S CA 1.374 59.244 58.200 -0.551 0.000 0.983 114 S CB -0.211 62.836 63.200 -0.256 0.000 0.803 114 S HN 0.621 nan 8.310 nan 0.000 0.480 115 E N 0.805 120.858 120.200 -0.245 0.000 2.047 115 E HA -0.065 4.285 4.350 0.000 0.000 0.191 115 E C 2.319 178.812 176.600 -0.179 0.000 0.987 115 E CA 1.199 57.503 56.400 -0.160 0.000 0.799 115 E CB -0.759 28.872 29.700 -0.116 0.000 0.752 115 E HN 0.459 nan 8.360 nan 0.000 0.449 116 V N 1.940 121.719 119.914 -0.226 0.000 2.332 116 V HA -0.273 3.847 4.120 0.000 0.000 0.248 116 V C 2.525 178.476 176.094 -0.238 0.000 1.055 116 V CA 1.890 64.051 62.300 -0.232 0.000 1.038 116 V CB -1.078 30.604 31.823 -0.234 0.000 0.651 116 V HN 0.233 nan 8.190 nan 0.000 0.450 117 A N -0.081 122.572 122.820 -0.279 0.000 1.908 117 A HA -0.308 4.013 4.320 0.000 0.000 0.218 117 A C 2.379 179.894 177.584 -0.116 0.000 1.181 117 A CA 2.376 54.285 52.037 -0.213 0.000 0.627 117 A CB -0.568 18.238 19.000 -0.324 0.000 0.818 117 A HN 0.541 nan 8.150 nan 0.000 0.445 118 K N -0.220 120.112 120.400 -0.112 0.000 2.063 118 K HA -0.132 4.188 4.320 0.000 0.000 0.208 118 K C 1.867 178.442 176.600 -0.041 0.000 1.048 118 K CA 1.591 57.847 56.287 -0.052 0.000 0.928 118 K CB -0.326 32.146 32.500 -0.047 0.000 0.713 118 K HN 0.540 nan 8.250 nan 0.000 0.442 119 I N 0.814 121.335 120.570 -0.081 0.000 2.127 119 I HA -0.343 3.827 4.170 0.000 0.000 0.241 119 I C 2.535 178.642 176.117 -0.017 0.000 1.075 119 I CA 1.604 62.866 61.300 -0.063 0.000 1.334 119 I CB -0.489 37.417 38.000 -0.157 0.000 1.040 119 I HN 0.297 nan 8.210 nan 0.000 0.405 120 M N -0.069 119.464 119.600 -0.111 0.000 2.108 120 M HA -0.239 4.241 4.480 0.000 0.000 0.261 120 M C 2.410 178.762 176.300 0.088 0.000 1.066 120 M CA 1.683 56.983 55.300 -0.000 0.000 1.107 120 M CB -0.574 31.974 32.600 -0.086 0.000 1.356 120 M HN 0.258 nan 8.290 nan 0.000 0.406 121 Q N 1.208 121.030 119.800 0.037 0.000 2.096 121 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 121 Q C 1.504 177.534 176.000 0.051 0.000 0.982 121 Q CA 1.884 57.713 55.803 0.044 0.000 0.850 121 Q CB -0.160 28.598 28.738 0.033 0.000 0.901 121 Q HN 0.619 nan 8.270 nan 0.000 0.422 122 E N -0.285 119.948 120.200 0.056 0.000 2.150 122 E HA -0.081 4.269 4.350 0.000 0.000 0.193 122 E C 1.618 178.260 176.600 0.069 0.000 0.985 122 E CA 0.783 57.216 56.400 0.055 0.000 0.814 122 E CB -0.080 29.652 29.700 0.052 0.000 0.752 122 E HN 0.406 nan 8.360 nan 0.000 0.466 123 A N 0.465 123.359 122.820 0.124 0.000 2.239 123 A HA -0.045 4.275 4.320 0.000 0.000 0.209 123 A C 1.925 179.543 177.584 0.055 0.000 1.171 123 A CA 0.930 53.036 52.037 0.115 0.000 0.768 123 A CB -0.149 19.019 19.000 0.279 0.000 0.790 123 A HN 0.077 nan 8.150 nan 0.000 0.478 124 T N -1.830 112.752 114.554 0.046 0.000 2.990 124 T HA 0.129 4.479 4.350 0.000 0.000 0.250 124 T C 1.601 176.283 174.700 -0.029 0.000 1.041 124 T CA 0.978 63.080 62.100 0.003 0.000 1.010 124 T CB 0.202 69.077 68.868 0.010 0.000 1.003 124 T HN 0.639 nan 8.240 nan 0.000 0.499 125 Q N -0.358 119.438 119.800 -0.007 0.000 2.279 125 Q HA 0.282 4.623 4.340 0.000 0.000 0.261 125 Q C 0.244 176.245 176.000 0.002 0.000 0.796 125 Q CA -0.039 55.757 55.803 -0.012 0.000 0.971 125 Q CB 0.818 29.557 28.738 0.001 0.000 1.179 125 Q HN 0.222 nan 8.270 nan 0.000 0.505 126 S N 0.366 116.073 115.700 0.012 0.000 2.580 126 S HA 0.297 4.767 4.470 0.000 0.000 0.261 126 S C 0.407 175.016 174.600 0.015 0.000 1.366 126 S CA 0.150 58.361 58.200 0.017 0.000 0.996 126 S CB 0.660 63.872 63.200 0.021 0.000 0.902 126 S HN 0.431 nan 8.310 nan 0.000 0.566 127 G N -0.652 108.163 108.800 0.025 0.000 2.467 127 G HA2 0.455 4.415 3.960 0.000 0.000 0.257 127 G HA3 0.455 4.415 3.960 0.000 0.000 0.257 127 G C 0.892 175.819 174.900 0.044 0.000 1.227 127 G CA -0.186 44.938 45.100 0.039 0.000 0.835 127 G HN 1.430 nan 8.290 nan 0.000 0.556 128 G N -1.059 107.784 108.800 0.073 0.000 2.341 128 G HA2 0.119 4.079 3.960 0.000 0.000 0.292 128 G HA3 0.119 4.079 3.960 0.000 0.000 0.292 128 G C 0.224 175.092 174.900 -0.054 0.000 1.021 128 G CA 1.022 46.151 45.100 0.050 0.000 0.905 128 G HN 2.018 nan 8.290 nan 0.000 0.508 129 V N -4.030 115.850 119.914 -0.057 0.000 3.159 129 V HA 0.962 5.082 4.120 0.000 0.000 0.308 129 V C -0.089 175.950 176.094 -0.093 0.000 1.190 129 V CA -1.011 61.232 62.300 -0.094 0.000 1.037 129 V CB 1.824 33.594 31.823 -0.088 0.000 1.060 129 V HN 0.924 nan 8.190 nan 0.000 0.437 130 R N 1.018 121.443 120.500 -0.124 0.000 2.720 130 R HA 0.830 5.170 4.340 0.000 0.000 0.272 130 R C -2.847 173.384 176.300 -0.114 0.000 0.991 130 R CA -1.774 54.267 56.100 -0.097 0.000 1.010 130 R CB 1.298 31.544 30.300 -0.090 0.000 1.141 130 R HN 0.506 nan 8.270 nan 0.000 0.494 131 P HA 0.060 nan 4.420 nan 0.000 0.274 131 P C -1.002 176.293 177.300 -0.008 0.000 1.260 131 P CA -0.215 62.894 63.100 0.016 0.000 0.793 131 P CB 0.289 32.020 31.700 0.052 0.000 1.048 132 F N -0.382 119.579 119.950 0.019 0.000 2.427 132 F HA 0.342 4.869 4.527 0.000 0.000 0.352 132 F C 1.668 177.500 175.800 0.053 0.000 1.100 132 F CA 0.344 58.363 58.000 0.031 0.000 1.191 132 F CB 0.271 39.289 39.000 0.030 0.000 1.128 132 F HN 0.251 nan 8.300 nan 0.000 0.533 133 G N 3.172 112.098 108.800 0.210 0.000 3.574 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.262 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.262 133 G C -0.616 174.410 174.900 0.210 0.000 1.231 133 G CA 0.095 45.299 45.100 0.173 0.000 1.608 133 G HN 0.588 nan 8.290 nan 0.000 0.628 134 V N -3.957 116.102 119.914 0.242 0.000 3.206 134 V HA 0.906 5.026 4.120 0.000 0.000 0.305 134 V C -0.712 175.506 176.094 0.208 0.000 1.257 134 V CA -1.015 61.438 62.300 0.255 0.000 1.057 134 V CB 1.891 33.906 31.823 0.319 0.000 1.075 134 V HN 0.000 nan 8.190 nan 0.000 0.443 135 S N 1.313 117.138 115.700 0.209 0.000 2.536 135 S HA 0.869 5.339 4.470 0.000 0.000 0.287 135 S C -0.925 173.791 174.600 0.193 0.000 1.101 135 S CA -0.630 57.673 58.200 0.172 0.000 0.950 135 S CB 1.428 64.716 63.200 0.147 0.000 1.056 135 S HN 0.778 nan 8.310 nan 0.000 0.481 136 L N 2.693 124.022 121.223 0.177 0.000 2.342 136 L HA 0.639 4.979 4.340 0.000 0.000 0.271 136 L C -1.034 175.944 176.870 0.181 0.000 1.008 136 L CA -0.770 54.189 54.840 0.200 0.000 0.818 136 L CB 1.323 43.494 42.059 0.187 0.000 1.296 136 L HN 0.367 nan 8.230 nan 0.000 0.427 137 L N 4.066 125.395 121.223 0.176 0.000 2.318 137 L HA 0.536 4.876 4.340 0.000 0.000 0.277 137 L C -0.690 176.296 176.870 0.193 0.000 1.008 137 L CA -0.257 54.683 54.840 0.168 0.000 0.846 137 L CB 1.479 43.599 42.059 0.101 0.000 1.220 137 L HN 0.485 nan 8.230 nan 0.000 0.423 138 I N 2.971 123.673 120.570 0.220 0.000 2.377 138 I HA 0.617 4.787 4.170 0.000 0.000 0.293 138 I C 0.164 176.432 176.117 0.252 0.000 0.987 138 I CA -0.314 61.111 61.300 0.209 0.000 1.185 138 I CB 1.923 40.014 38.000 0.151 0.000 1.341 138 I HN 0.584 nan 8.210 nan 0.000 0.455 139 A N 4.487 127.448 122.820 0.236 0.000 2.386 139 A HA 0.976 5.296 4.320 0.000 0.000 0.311 139 A C -0.277 177.465 177.584 0.264 0.000 1.068 139 A CA -0.409 51.782 52.037 0.257 0.000 0.743 139 A CB 1.734 20.872 19.000 0.229 0.000 1.258 139 A HN 0.870 nan 8.150 nan 0.000 0.429 140 G N 0.252 109.225 108.800 0.287 0.000 2.548 140 G HA2 0.579 4.539 3.960 0.000 0.000 0.301 140 G HA3 0.579 4.539 3.960 0.000 0.000 0.301 140 G C -1.787 173.288 174.900 0.292 0.000 1.349 140 G CA -0.370 44.888 45.100 0.263 0.000 0.792 140 G HN 1.243 nan 8.290 nan 0.000 0.481 141 H N 0.126 119.230 119.070 0.056 0.000 2.954 141 H HA 0.595 5.151 4.556 0.000 0.000 0.361 141 H C -1.883 173.375 175.328 -0.116 0.000 1.122 141 H CA -0.269 55.697 56.048 -0.135 0.000 1.217 141 H CB 2.488 31.990 29.762 -0.433 0.000 1.776 141 H HN 0.763 nan 8.280 nan 0.000 0.533 142 D N 1.819 121.758 120.400 -0.768 0.000 2.756 142 D HA 0.107 4.747 4.640 0.000 0.000 0.226 142 D C 0.819 176.761 176.300 -0.596 0.000 1.186 142 D CA -0.808 52.915 54.000 -0.461 0.000 0.845 142 D CB 1.807 42.508 40.800 -0.164 0.000 1.610 142 D HN 0.549 nan 8.370 nan 0.000 0.465 143 E N 0.542 120.577 120.200 -0.276 0.000 2.136 143 E HA -0.252 4.099 4.350 0.000 0.000 0.202 143 E C 0.425 176.799 176.600 -0.376 0.000 1.019 143 E CA 1.462 57.698 56.400 -0.273 0.000 0.819 143 E CB -0.064 29.518 29.700 -0.197 0.000 0.739 143 E HN 0.599 nan 8.360 nan 0.000 0.458 144 F N -0.463 119.401 119.950 -0.143 0.000 2.727 144 F HA 0.202 4.729 4.527 0.000 0.000 0.302 144 F C 1.498 177.242 175.800 -0.093 0.000 1.097 144 F CA 0.049 57.993 58.000 -0.093 0.000 1.330 144 F CB 0.455 39.417 39.000 -0.063 0.000 1.084 144 F HN -0.002 nan 8.300 nan 0.000 0.578 145 N N -0.844 117.844 118.700 -0.020 0.000 2.145 145 N HA 0.226 4.966 4.740 0.000 0.000 0.219 145 N C 1.265 176.729 175.510 -0.076 0.000 1.266 145 N CA 0.900 53.940 53.050 -0.016 0.000 0.902 145 N CB 1.211 39.707 38.487 0.016 0.000 1.078 145 N HN 0.290 nan 8.380 nan 0.000 0.513 146 G N 1.492 110.137 108.800 -0.259 0.000 2.509 146 G HA2 -0.294 3.666 3.960 0.000 0.000 0.259 146 G HA3 -0.294 3.666 3.960 0.000 0.000 0.259 146 G C -0.455 174.266 174.900 -0.298 0.000 1.169 146 G CA -0.168 44.774 45.100 -0.263 0.000 0.953 146 G HN 0.139 nan 8.290 nan 0.000 0.563 147 F N -0.362 119.699 119.950 0.185 0.000 2.461 147 F HA 0.875 5.402 4.527 0.000 0.000 0.337 147 F C 0.505 176.391 175.800 0.144 0.000 1.079 147 F CA -0.327 57.795 58.000 0.203 0.000 1.032 147 F CB 1.632 40.752 39.000 0.200 0.000 1.327 147 F HN 0.673 nan 8.300 nan 0.000 0.491 148 L N 1.065 122.317 121.223 0.049 0.000 2.705 148 L HA 0.450 4.790 4.340 0.000 0.000 0.260 148 L C -2.255 174.609 176.870 -0.010 0.000 0.921 148 L CA -0.611 54.303 54.840 0.122 0.000 0.948 148 L CB 0.896 43.028 42.059 0.121 0.000 1.427 148 L HN 0.527 nan 8.230 nan 0.000 0.432 149 Y N 2.377 122.827 120.300 0.250 0.000 2.570 149 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 149 Y C -0.367 175.731 175.900 0.330 0.000 1.014 149 Y CA -0.465 57.819 58.100 0.306 0.000 1.063 149 Y CB 2.178 40.770 38.460 0.220 0.000 1.272 149 Y HN 0.633 nan 8.280 nan 0.000 0.477 150 Q N 1.718 121.870 119.800 0.586 0.000 2.337 150 Q HA 0.700 5.040 4.340 0.000 0.000 0.270 150 Q C -2.135 174.044 176.000 0.299 0.000 1.043 150 Q CA -0.788 55.290 55.803 0.458 0.000 0.794 150 Q CB 2.065 31.188 28.738 0.641 0.000 1.281 150 Q HN 0.608 nan 8.270 nan 0.000 0.446 151 V N 3.715 123.742 119.914 0.189 0.000 2.444 151 V HA 0.339 4.459 4.120 0.000 0.000 0.294 151 V C -0.644 175.508 176.094 0.097 0.000 1.022 151 V CA -0.832 61.515 62.300 0.079 0.000 0.850 151 V CB 1.757 33.583 31.823 0.005 0.000 0.992 151 V HN 0.786 nan 8.190 nan 0.000 0.426 152 D N 5.407 125.854 120.400 0.078 0.000 2.277 152 D HA 0.383 5.023 4.640 0.000 0.000 0.250 152 D C -1.665 174.692 176.300 0.095 0.000 1.032 152 D CA -1.946 52.129 54.000 0.125 0.000 0.947 152 D CB 1.849 42.755 40.800 0.177 0.000 1.159 152 D HN 0.180 nan 8.370 nan 0.000 0.460 153 P HA -0.153 nan 4.420 nan 0.000 0.218 153 P C 1.198 178.557 177.300 0.099 0.000 1.146 153 P CA 1.371 64.546 63.100 0.125 0.000 0.813 153 P CB 0.167 31.949 31.700 0.137 0.000 0.778 154 S N -1.852 113.898 115.700 0.084 0.000 2.419 154 S HA 0.013 4.483 4.470 0.000 0.000 0.233 154 S C 1.791 176.425 174.600 0.057 0.000 1.016 154 S CA 1.198 59.437 58.200 0.065 0.000 0.974 154 S CB -1.329 61.916 63.200 0.075 0.000 0.786 154 S HN 0.296 nan 8.310 nan 0.000 0.492 155 G N -0.043 108.788 108.800 0.053 0.000 2.184 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 155 G C 0.096 175.038 174.900 0.070 0.000 0.995 155 G CA 0.009 45.134 45.100 0.041 0.000 0.651 155 G HN 0.629 nan 8.290 nan 0.000 0.511 156 S N -0.250 115.466 115.700 0.027 0.000 2.632 156 S HA 0.801 5.271 4.470 0.000 0.000 0.267 156 S C -0.299 174.166 174.600 -0.225 0.000 1.276 156 S CA 0.370 58.523 58.200 -0.078 0.000 0.998 156 S CB 0.894 64.032 63.200 -0.103 0.000 0.953 156 S HN 1.203 nan 8.310 nan 0.000 0.547 157 Y N -1.013 118.849 120.300 -0.731 0.000 2.592 157 Y HA 0.765 5.316 4.550 0.000 0.000 0.334 157 Y C -1.708 173.703 175.900 -0.815 0.000 1.136 157 Y CA -1.732 55.882 58.100 -0.811 0.000 1.042 157 Y CB 0.766 39.075 38.460 -0.252 0.000 1.325 157 Y HN 0.509 nan 8.280 nan 0.000 0.457 158 F N -0.219 119.874 119.950 0.238 0.000 2.654 158 F HA 0.799 5.327 4.527 0.000 0.000 0.308 158 F C -3.136 172.620 175.800 -0.075 0.000 1.108 158 F CA -2.993 54.991 58.000 -0.027 0.000 0.957 158 F CB 1.403 40.260 39.000 -0.240 0.000 1.309 158 F HN 0.290 nan 8.300 nan 0.000 0.446 159 P HA 0.344 nan 4.420 nan 0.000 0.286 159 P C -1.721 175.280 177.300 -0.499 0.000 1.261 159 P CA -0.140 62.670 63.100 -0.483 0.000 0.821 159 P CB 1.434 32.821 31.700 -0.522 0.000 1.013 160 W N 1.074 122.242 121.300 -0.220 0.000 3.033 160 W HA 0.407 5.067 4.660 0.000 0.000 0.336 160 W C 1.293 177.649 176.519 -0.272 0.000 1.173 160 W CA -0.502 56.719 57.345 -0.207 0.000 1.185 160 W CB 2.036 31.410 29.460 -0.144 0.000 1.425 160 W HN 0.267 nan 8.180 nan 0.000 0.536 161 K N 1.522 121.831 120.400 -0.151 0.000 2.186 161 K HA 0.425 4.745 4.320 0.000 0.000 0.202 161 K C 0.410 176.713 176.600 -0.495 0.000 1.052 161 K CA 0.865 56.838 56.287 -0.523 0.000 0.965 161 K CB 0.350 32.048 32.500 -1.337 0.000 0.746 161 K HN 0.355 nan 8.250 nan 0.000 0.457 162 A N 0.158 122.784 122.820 -0.323 0.000 2.583 162 A HA 0.555 4.875 4.320 0.000 0.000 0.292 162 A C -0.987 176.449 177.584 -0.247 0.000 1.045 162 A CA -0.532 51.364 52.037 -0.236 0.000 0.672 162 A CB 1.845 20.664 19.000 -0.301 0.000 1.283 162 A HN -0.056 nan 8.150 nan 0.000 0.419 163 T N -1.164 113.193 114.554 -0.328 0.000 2.717 163 T HA 0.777 5.127 4.350 0.000 0.000 0.315 163 T C -1.525 172.948 174.700 -0.379 0.000 1.746 163 T CA 0.557 62.310 62.100 -0.579 0.000 1.001 163 T CB 1.043 69.093 68.868 -1.363 0.000 1.673 163 T HN 2.559 nan 8.240 nan 0.000 0.498 164 A N 1.526 124.125 122.820 -0.368 0.000 2.566 164 A HA 0.972 5.292 4.320 0.000 0.000 0.292 164 A C -1.196 176.267 177.584 -0.203 0.000 1.112 164 A CA -0.729 51.178 52.037 -0.217 0.000 0.707 164 A CB 1.163 20.080 19.000 -0.137 0.000 1.302 164 A HN 1.366 nan 8.150 nan 0.000 0.409 165 I N -2.424 118.067 120.570 -0.130 0.000 3.102 165 I HA 0.929 5.099 4.170 0.000 0.000 0.310 165 I C 0.299 176.370 176.117 -0.076 0.000 1.246 165 I CA -0.380 60.866 61.300 -0.091 0.000 0.979 165 I CB 1.919 39.886 38.000 -0.055 0.000 1.267 165 I HN 2.087 nan 8.210 nan 0.000 0.451 166 G N 2.267 111.035 108.800 -0.054 0.000 2.548 166 G HA2 -0.164 3.796 3.960 0.000 0.000 0.208 166 G HA3 -0.164 3.796 3.960 0.000 0.000 0.208 166 G C 0.068 174.941 174.900 -0.045 0.000 1.308 166 G CA 0.089 45.154 45.100 -0.057 0.000 0.924 166 G HN 0.987 nan 8.290 nan 0.000 0.540 167 K N -0.108 120.265 120.400 -0.046 0.000 1.977 167 K HA -0.155 4.165 4.320 0.000 0.000 0.231 167 K C 2.265 178.844 176.600 -0.035 0.000 1.040 167 K CA 2.193 58.458 56.287 -0.036 0.000 1.029 167 K CB -0.791 31.686 32.500 -0.038 0.000 0.737 167 K HN 0.992 nan 8.250 nan 0.000 0.446 168 G N 0.225 109.000 108.800 -0.040 0.000 3.474 168 G HA2 0.013 3.973 3.960 0.000 0.000 0.269 168 G HA3 0.013 3.973 3.960 0.000 0.000 0.269 168 G C 1.013 175.890 174.900 -0.039 0.000 1.339 168 G CA 0.380 45.457 45.100 -0.039 0.000 1.258 168 G HN 0.389 nan 8.290 nan 0.000 0.560 169 S N -0.343 115.329 115.700 -0.046 0.000 2.359 169 S HA -0.188 4.282 4.470 0.000 0.000 0.224 169 S C 2.276 176.843 174.600 -0.055 0.000 1.035 169 S CA 1.352 59.515 58.200 -0.062 0.000 1.018 169 S CB -0.487 62.670 63.200 -0.072 0.000 0.876 169 S HN 0.117 nan 8.310 nan 0.000 0.448 170 V N 3.170 123.060 119.914 -0.039 0.000 2.252 170 V HA -0.218 3.902 4.120 0.000 0.000 0.249 170 V C 3.193 179.278 176.094 -0.016 0.000 1.056 170 V CA 1.954 64.237 62.300 -0.028 0.000 1.022 170 V CB -1.745 30.066 31.823 -0.019 0.000 0.641 170 V HN 0.698 nan 8.190 nan 0.000 0.445 171 A N 0.053 122.864 122.820 -0.015 0.000 1.865 171 A HA -0.154 4.166 4.320 0.000 0.000 0.217 171 A C 2.468 180.071 177.584 0.032 0.000 1.191 171 A CA 2.504 54.538 52.037 -0.005 0.000 0.623 171 A CB -1.082 17.900 19.000 -0.031 0.000 0.826 171 A HN 0.628 nan 8.150 nan 0.000 0.444 172 A N -0.354 122.480 122.820 0.023 0.000 1.892 172 A HA -0.228 4.093 4.320 0.000 0.000 0.218 172 A C 2.140 179.753 177.584 0.048 0.000 1.188 172 A CA 2.020 54.095 52.037 0.063 0.000 0.631 172 A CB -0.527 18.479 19.000 0.011 0.000 0.822 172 A HN 0.555 nan 8.150 nan 0.000 0.447 173 K N -1.099 119.289 120.400 -0.020 0.000 2.009 173 K HA -0.136 4.184 4.320 0.000 0.000 0.210 173 K C 2.206 178.807 176.600 0.002 0.000 1.049 173 K CA 1.888 58.140 56.287 -0.058 0.000 0.929 173 K CB -0.636 31.805 32.500 -0.098 0.000 0.714 173 K HN 0.515 nan 8.250 nan 0.000 0.440 174 T N 1.452 116.028 114.554 0.036 0.000 2.665 174 T HA -0.197 4.153 4.350 0.000 0.000 0.268 174 T C 1.507 176.290 174.700 0.137 0.000 1.035 174 T CA 1.502 63.644 62.100 0.069 0.000 1.151 174 T CB -0.417 68.488 68.868 0.062 0.000 0.862 174 T HN 0.170 nan 8.240 nan 0.000 0.438 175 F N 1.649 121.589 119.950 -0.018 0.000 2.161 175 F HA -0.021 4.506 4.527 0.000 0.000 0.300 175 F C 1.920 177.728 175.800 0.013 0.000 1.089 175 F CA 0.819 58.814 58.000 -0.009 0.000 1.282 175 F CB -0.753 38.231 39.000 -0.027 0.000 1.010 175 F HN 0.103 nan 8.300 nan 0.000 0.485 176 L N -0.147 121.021 121.223 -0.092 0.000 2.056 176 L HA -0.184 4.156 4.340 0.000 0.000 0.207 176 L C 2.365 179.214 176.870 -0.035 0.000 1.078 176 L CA 1.520 56.265 54.840 -0.158 0.000 0.749 176 L CB -0.794 41.207 42.059 -0.096 0.000 0.901 176 L HN 0.094 nan 8.230 nan 0.000 0.433 177 E N 0.215 120.421 120.200 0.009 0.000 2.219 177 E HA -0.261 4.089 4.350 0.000 0.000 0.198 177 E C 2.082 178.729 176.600 0.079 0.000 0.998 177 E CA 1.150 57.585 56.400 0.058 0.000 0.818 177 E CB -0.029 29.700 29.700 0.048 0.000 0.741 177 E HN 0.478 nan 8.360 nan 0.000 0.477 178 K N 0.202 120.627 120.400 0.041 0.000 2.044 178 K HA 0.001 4.321 4.320 0.000 0.000 0.204 178 K C 2.140 178.741 176.600 0.001 0.000 1.049 178 K CA 0.630 56.942 56.287 0.041 0.000 0.945 178 K CB 0.137 32.688 32.500 0.085 0.000 0.724 178 K HN -0.037 nan 8.250 nan 0.000 0.440 179 R N -0.188 120.252 120.500 -0.101 0.000 2.153 179 R HA -0.031 4.309 4.340 0.000 0.000 0.218 179 R C 0.673 176.949 176.300 -0.040 0.000 1.072 179 R CA 0.270 56.294 56.100 -0.127 0.000 0.990 179 R CB -0.522 29.576 30.300 -0.336 0.000 0.889 179 R HN 0.199 nan 8.270 nan 0.000 0.452 180 W N 3.669 124.895 121.300 -0.123 0.000 2.190 180 W HA 0.051 4.711 4.660 0.000 0.000 0.330 180 W C 0.106 176.599 176.519 -0.044 0.000 1.299 180 W CA 0.298 57.597 57.345 -0.076 0.000 1.215 180 W CB 0.486 29.911 29.460 -0.058 0.000 1.147 180 W HN 0.202 nan 8.180 nan 0.000 0.563 181 N N 1.482 119.521 118.700 -1.102 0.000 2.825 181 N HA 0.196 4.937 4.740 0.000 0.000 0.253 181 N C -0.996 173.494 175.510 -1.700 0.000 1.426 181 N CA -0.733 51.724 53.050 -0.988 0.000 0.851 181 N CB 1.127 39.341 38.487 -0.455 0.000 1.470 181 N HN 0.295 nan 8.380 nan 0.000 0.517 182 D N -1.232 118.608 120.400 -0.933 0.000 2.538 182 D HA 0.115 4.755 4.640 0.000 0.000 0.234 182 D C -0.381 175.729 176.300 -0.317 0.000 1.191 182 D CA 0.056 53.718 54.000 -0.564 0.000 0.828 182 D CB -0.238 40.495 40.800 -0.110 0.000 0.981 182 D HN 0.742 nan 8.370 nan 0.000 0.490 183 E N -0.337 119.641 120.200 -0.371 0.000 2.743 183 E HA 0.179 4.530 4.350 0.000 0.000 0.222 183 E C 0.109 176.581 176.600 -0.213 0.000 0.959 183 E CA -0.344 55.925 56.400 -0.218 0.000 1.198 183 E CB 0.969 30.569 29.700 -0.167 0.000 1.100 183 E HN 0.245 nan 8.360 nan 0.000 0.518 184 L N 2.124 123.170 121.223 -0.295 0.000 2.453 184 L HA 0.103 4.443 4.340 0.000 0.000 0.272 184 L C 0.801 177.585 176.870 -0.144 0.000 1.182 184 L CA 0.386 55.091 54.840 -0.225 0.000 0.858 184 L CB 0.354 42.247 42.059 -0.277 0.000 1.120 184 L HN 0.110 nan 8.230 nan 0.000 0.474 185 E N 1.905 122.038 120.200 -0.111 0.000 2.283 185 E HA 0.049 4.400 4.350 0.000 0.000 0.267 185 E C 0.573 177.120 176.600 -0.089 0.000 1.045 185 E CA -0.620 55.724 56.400 -0.092 0.000 0.884 185 E CB 1.622 31.277 29.700 -0.075 0.000 1.106 185 E HN 0.470 nan 8.360 nan 0.000 0.408 186 L N 3.273 124.435 121.223 -0.102 0.000 1.997 186 L HA -0.220 4.120 4.340 0.000 0.000 0.216 186 L C 1.957 178.792 176.870 -0.058 0.000 1.074 186 L CA 1.973 56.753 54.840 -0.100 0.000 0.763 186 L CB -0.456 41.529 42.059 -0.124 0.000 0.890 186 L HN 0.564 nan 8.230 nan 0.000 0.434 187 E N -0.004 120.166 120.200 -0.049 0.000 2.097 187 E HA -0.239 4.111 4.350 0.000 0.000 0.196 187 E C 1.924 178.526 176.600 0.004 0.000 1.000 187 E CA 1.564 57.948 56.400 -0.026 0.000 0.804 187 E CB -0.440 29.238 29.700 -0.038 0.000 0.740 187 E HN 0.612 nan 8.360 nan 0.000 0.454 188 D N 0.366 120.757 120.400 -0.015 0.000 2.104 188 D HA -0.160 4.480 4.640 0.000 0.000 0.194 188 D C 1.832 178.158 176.300 0.044 0.000 0.994 188 D CA 1.675 55.681 54.000 0.011 0.000 0.830 188 D CB -0.439 40.336 40.800 -0.042 0.000 0.959 188 D HN 0.205 nan 8.370 nan 0.000 0.452 189 A N 0.625 123.449 122.820 0.007 0.000 1.933 189 A HA -0.132 4.188 4.320 0.000 0.000 0.218 189 A C 2.397 180.001 177.584 0.033 0.000 1.175 189 A CA 0.907 52.957 52.037 0.023 0.000 0.628 189 A CB -0.707 18.307 19.000 0.024 0.000 0.814 189 A HN 0.220 nan 8.150 nan 0.000 0.444 190 I N -1.433 119.156 120.570 0.033 0.000 2.226 190 I HA -0.269 3.901 4.170 0.000 0.000 0.245 190 I C 2.525 178.688 176.117 0.075 0.000 1.100 190 I CA 1.834 63.156 61.300 0.036 0.000 1.374 190 I CB -0.577 37.436 38.000 0.022 0.000 1.057 190 I HN 0.519 nan 8.210 nan 0.000 0.413 191 H N 1.650 120.721 119.070 0.003 0.000 2.267 191 H HA -0.171 4.386 4.556 0.000 0.000 0.297 191 H C 2.161 177.514 175.328 0.041 0.000 1.080 191 H CA 1.973 58.035 56.048 0.022 0.000 1.278 191 H CB -0.052 29.715 29.762 0.008 0.000 1.365 191 H HN 0.052 nan 8.280 nan 0.000 0.489 192 I N 0.928 121.482 120.570 -0.027 0.000 2.194 192 I HA -0.288 3.883 4.170 0.000 0.000 0.246 192 I C 2.705 178.786 176.117 -0.060 0.000 1.093 192 I CA 1.414 62.654 61.300 -0.100 0.000 1.355 192 I CB -1.887 36.066 38.000 -0.078 0.000 1.046 192 I HN 0.449 nan 8.210 nan 0.000 0.413 193 A N 1.271 124.084 122.820 -0.011 0.000 1.851 193 A HA -0.186 4.134 4.320 0.000 0.000 0.216 193 A C 2.438 180.060 177.584 0.065 0.000 1.195 193 A CA 1.528 53.578 52.037 0.022 0.000 0.622 193 A CB -1.011 18.004 19.000 0.024 0.000 0.831 193 A HN 0.408 nan 8.150 nan 0.000 0.444 194 L N -0.659 120.602 121.223 0.064 0.000 2.079 194 L HA -0.226 4.114 4.340 0.000 0.000 0.210 194 L C 2.640 179.624 176.870 0.191 0.000 1.081 194 L CA 1.113 56.053 54.840 0.166 0.000 0.752 194 L CB -0.599 41.529 42.059 0.114 0.000 0.896 194 L HN 0.414 nan 8.230 nan 0.000 0.433 195 L N -0.906 120.339 121.223 0.037 0.000 1.961 195 L HA -0.212 4.128 4.340 0.000 0.000 0.210 195 L C 2.665 179.637 176.870 0.170 0.000 1.072 195 L CA 1.866 56.747 54.840 0.068 0.000 0.749 195 L CB -1.019 41.100 42.059 0.100 0.000 0.889 195 L HN 0.244 nan 8.230 nan 0.000 0.432 196 T N 0.399 115.130 114.554 0.296 0.000 2.685 196 T HA -0.258 4.092 4.350 0.000 0.000 0.268 196 T C 1.814 176.583 174.700 0.115 0.000 1.034 196 T CA 1.577 63.876 62.100 0.330 0.000 1.149 196 T CB -0.371 68.618 68.868 0.201 0.000 0.860 196 T HN 0.075 nan 8.240 nan 0.000 0.449 197 L N 1.265 122.550 121.223 0.104 0.000 2.083 197 L HA 0.041 4.381 4.340 0.000 0.000 0.209 197 L C 2.413 179.226 176.870 -0.095 0.000 1.083 197 L CA 1.715 56.618 54.840 0.104 0.000 0.752 197 L CB -0.591 41.638 42.059 0.284 0.000 0.899 197 L HN 0.137 nan 8.230 nan 0.000 0.433 198 K N -0.733 119.443 120.400 -0.374 0.000 2.113 198 K HA -0.228 4.092 4.320 0.000 0.000 0.208 198 K C 1.819 178.123 176.600 -0.493 0.000 1.047 198 K CA 1.609 57.343 56.287 -0.923 0.000 0.928 198 K CB 0.054 32.104 32.500 -0.751 0.000 0.716 198 K HN 0.335 nan 8.250 nan 0.000 0.446 199 E N 0.809 120.834 120.200 -0.291 0.000 2.051 199 E HA -0.069 4.281 4.350 0.000 0.000 0.192 199 E C 1.129 177.630 176.600 -0.165 0.000 0.991 199 E CA 0.640 56.906 56.400 -0.223 0.000 0.799 199 E CB -0.453 29.125 29.700 -0.203 0.000 0.748 199 E HN 0.176 nan 8.360 nan 0.000 0.449 203 E N 2.765 122.946 120.200 -0.030 0.000 2.011 203 E HA 0.184 4.534 4.350 0.000 0.000 0.191 203 E C 1.775 178.366 176.600 -0.014 0.000 0.979 203 E CA 1.415 57.797 56.400 -0.031 0.000 0.822 203 E CB -0.197 29.491 29.700 -0.020 0.000 0.782 203 E HN 0.846 nan 8.360 nan 0.000 0.459 204 G N 1.098 109.905 108.800 0.011 0.000 2.792 204 G HA2 -0.061 3.899 3.960 0.000 0.000 0.147 204 G HA3 -0.061 3.899 3.960 0.000 0.000 0.147 204 G C 0.161 175.093 174.900 0.054 0.000 1.838 204 G CA -0.307 44.808 45.100 0.024 0.000 0.980 204 G HN 0.030 nan 8.290 nan 0.000 0.436 205 E N -0.449 119.792 120.200 0.068 0.000 2.390 205 E HA 0.298 4.648 4.350 0.000 0.000 0.261 205 E C -1.454 175.261 176.600 0.192 0.000 1.076 205 E CA -0.141 56.318 56.400 0.098 0.000 0.905 205 E CB 1.517 31.251 29.700 0.058 0.000 0.984 205 E HN 0.158 nan 8.360 nan 0.000 0.427 206 F N 3.836 123.779 119.950 -0.011 0.000 2.959 206 F HA 0.201 4.728 4.527 0.000 0.000 0.379 206 F C -0.969 174.826 175.800 -0.007 0.000 1.215 206 F CA -0.619 57.374 58.000 -0.011 0.000 1.190 206 F CB 0.219 39.211 39.000 -0.014 0.000 1.574 206 F HN 0.411 nan 8.300 nan 0.000 0.575 207 N N 0.599 119.166 118.700 -0.222 0.000 2.972 207 N HA 0.442 5.182 4.740 0.000 0.000 0.262 207 N C 0.706 176.080 175.510 -0.227 0.000 1.478 207 N CA -0.589 52.340 53.050 -0.202 0.000 0.841 207 N CB 0.586 39.029 38.487 -0.072 0.000 1.512 207 N HN 0.197 nan 8.380 nan 0.000 0.548 208 G N -1.456 107.250 108.800 -0.158 0.000 2.564 208 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 208 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 208 G C -0.202 174.643 174.900 -0.091 0.000 1.124 208 G CA 0.633 45.656 45.100 -0.128 0.000 0.764 208 G HN 0.663 nan 8.290 nan 0.000 0.550 209 D N 0.489 120.843 120.400 -0.077 0.000 2.587 209 D HA 0.192 4.832 4.640 0.000 0.000 0.233 209 D C 0.757 177.032 176.300 -0.042 0.000 1.213 209 D CA -0.505 53.467 54.000 -0.046 0.000 0.827 209 D CB 0.376 41.160 40.800 -0.028 0.000 1.006 209 D HN 0.224 nan 8.370 nan 0.000 0.490 210 I N 1.522 122.014 120.570 -0.131 0.000 2.748 210 I HA -0.338 3.832 4.170 0.000 0.000 0.137 210 I C 0.736 176.798 176.117 -0.092 0.000 0.885 210 I CA 1.260 62.474 61.300 -0.144 0.000 2.768 210 I CB 0.145 37.958 38.000 -0.311 0.000 0.569 210 I HN 0.081 nan 8.210 nan 0.000 0.352 211 E N 7.085 127.254 120.200 -0.052 0.000 2.155 211 E HA 0.701 5.051 4.350 0.000 0.000 0.264 211 E C -1.270 175.316 176.600 -0.023 0.000 0.886 211 E CA -0.794 55.591 56.400 -0.025 0.000 0.752 211 E CB 1.404 31.108 29.700 0.007 0.000 1.133 211 E HN 0.494 nan 8.360 nan 0.000 0.414 212 L N 3.407 124.608 121.223 -0.035 0.000 2.422 212 L HA 0.914 5.255 4.340 0.000 0.000 0.264 212 L C -1.736 175.090 176.870 -0.072 0.000 0.984 212 L CA -0.456 54.360 54.840 -0.040 0.000 0.819 212 L CB 1.794 43.824 42.059 -0.048 0.000 1.330 212 L HN 0.664 nan 8.230 nan 0.000 0.410 213 A N 4.752 127.517 122.820 -0.092 0.000 2.515 213 A HA 0.853 5.173 4.320 0.000 0.000 0.296 213 A C -1.205 176.259 177.584 -0.201 0.000 1.094 213 A CA -0.641 51.258 52.037 -0.231 0.000 0.718 213 A CB 1.715 20.502 19.000 -0.356 0.000 1.307 213 A HN 0.844 nan 8.150 nan 0.000 0.408 214 I N -1.740 118.661 120.570 -0.283 0.000 2.785 214 I HA 0.763 4.933 4.170 0.000 0.000 0.302 214 I C -1.545 174.496 176.117 -0.128 0.000 1.069 214 I CA -1.044 60.164 61.300 -0.154 0.000 1.045 214 I CB 1.978 39.908 38.000 -0.117 0.000 1.236 214 I HN 0.270 nan 8.210 nan 0.000 0.429 215 I N 4.558 125.141 120.570 0.022 0.000 2.412 215 I HA 0.586 4.756 4.170 0.000 0.000 0.279 215 I C 0.591 176.815 176.117 0.177 0.000 1.063 215 I CA -0.012 61.390 61.300 0.170 0.000 1.193 215 I CB 0.444 38.639 38.000 0.325 0.000 1.370 215 I HN 0.918 nan 8.210 nan 0.000 0.479 216 G N 4.325 113.188 108.800 0.105 0.000 3.434 216 G HA2 0.261 4.221 3.960 0.000 0.000 0.197 216 G HA3 0.261 4.221 3.960 0.000 0.000 0.197 216 G C -0.353 174.619 174.900 0.120 0.000 1.559 216 G CA -0.238 44.907 45.100 0.075 0.000 0.852 216 G HN 0.325 nan 8.290 nan 0.000 0.682 217 D N 0.616 121.044 120.400 0.046 0.000 2.283 217 D HA 0.478 5.118 4.640 0.000 0.000 0.248 217 D C 0.914 177.222 176.300 0.013 0.000 1.072 217 D CA 1.041 55.055 54.000 0.024 0.000 0.929 217 D CB 0.987 41.796 40.800 0.014 0.000 1.182 217 D HN 0.809 nan 8.370 nan 0.000 0.433 218 G N 1.686 110.513 108.800 0.045 0.000 2.954 218 G HA2 -0.155 3.805 3.960 0.000 0.000 0.672 218 G HA3 -0.155 3.805 3.960 0.000 0.000 0.672 218 G C -2.546 172.382 174.900 0.045 0.000 1.598 218 G CA -0.972 44.154 45.100 0.044 0.000 1.063 218 G HN 0.410 nan 8.290 nan 0.000 0.584 219 P HA 0.222 nan 4.420 nan 0.000 0.275 219 P C 0.552 177.901 177.300 0.081 0.000 1.227 219 P CA -0.228 62.909 63.100 0.061 0.000 0.781 219 P CB 1.095 32.840 31.700 0.075 0.000 0.906 220 R N 1.511 122.069 120.500 0.097 0.000 2.210 220 R HA 0.119 4.459 4.340 0.000 0.000 0.203 220 R C 0.873 177.264 176.300 0.153 0.000 1.010 220 R CA 0.176 56.336 56.100 0.099 0.000 1.008 220 R CB -0.156 30.191 30.300 0.079 0.000 0.923 220 R HN 0.456 nan 8.270 nan 0.000 0.469 221 F N 2.188 122.156 119.950 0.030 0.000 2.467 221 F HA 0.188 4.715 4.527 0.000 0.000 0.362 221 F C 0.019 175.833 175.800 0.024 0.000 1.090 221 F CA -0.095 57.926 58.000 0.035 0.000 1.202 221 F CB 0.462 39.475 39.000 0.022 0.000 1.113 221 F HN -0.266 nan 8.300 nan 0.000 0.541 222 R N 6.625 126.798 120.500 -0.545 0.000 2.515 222 R HA 0.235 4.575 4.340 0.000 0.000 0.291 222 R C -1.373 174.585 176.300 -0.571 0.000 1.046 222 R CA -0.908 54.948 56.100 -0.406 0.000 0.914 222 R CB 1.329 31.539 30.300 -0.150 0.000 1.191 222 R HN 0.770 nan 8.270 nan 0.000 0.435 223 K N 4.904 125.037 120.400 -0.444 0.000 2.249 223 K HA 0.275 4.595 4.320 0.000 0.000 0.280 223 K C -0.345 176.171 176.600 -0.141 0.000 1.033 223 K CA -0.367 55.756 56.287 -0.274 0.000 0.946 223 K CB 0.732 33.194 32.500 -0.063 0.000 1.005 223 K HN 0.497 nan 8.250 nan 0.000 0.469 224 L N 2.772 123.925 121.223 -0.116 0.000 2.439 224 L HA 0.211 4.552 4.340 0.000 0.000 0.261 224 L C 0.861 177.700 176.870 -0.050 0.000 1.153 224 L CA -0.582 54.212 54.840 -0.077 0.000 0.808 224 L CB 1.264 43.278 42.059 -0.074 0.000 1.126 224 L HN 0.813 nan 8.230 nan 0.000 0.460 225 T N -2.377 112.154 114.554 -0.040 0.000 2.918 225 T HA 0.088 4.438 4.350 0.000 0.000 0.283 225 T C 1.126 175.804 174.700 -0.036 0.000 1.001 225 T CA -0.248 61.834 62.100 -0.028 0.000 1.041 225 T CB 1.691 70.547 68.868 -0.020 0.000 1.028 225 T HN 0.614 nan 8.240 nan 0.000 0.511 226 S N 0.572 116.253 115.700 -0.032 0.000 2.372 226 S HA -0.282 4.188 4.470 0.000 0.000 0.227 226 S C 2.045 176.619 174.600 -0.042 0.000 1.044 226 S CA 2.253 60.428 58.200 -0.041 0.000 1.050 226 S CB -0.786 62.396 63.200 -0.030 0.000 0.901 226 S HN 0.869 nan 8.310 nan 0.000 0.447 227 Q N 1.022 120.804 119.800 -0.030 0.000 2.030 227 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 227 Q C 1.959 177.941 176.000 -0.029 0.000 0.986 227 Q CA 2.342 58.130 55.803 -0.026 0.000 0.843 227 Q CB -0.627 28.100 28.738 -0.018 0.000 0.904 227 Q HN 0.729 nan 8.270 nan 0.000 0.420 228 E N -0.256 119.925 120.200 -0.031 0.000 2.130 228 E HA -0.206 4.145 4.350 0.000 0.000 0.196 228 E C 2.025 178.603 176.600 -0.037 0.000 0.998 228 E CA 1.358 57.739 56.400 -0.032 0.000 0.806 228 E CB -0.241 29.438 29.700 -0.035 0.000 0.738 228 E HN 0.469 nan 8.360 nan 0.000 0.459 229 I N 1.428 121.967 120.570 -0.051 0.000 2.133 229 I HA -0.276 3.894 4.170 0.000 0.000 0.238 229 I C 2.111 178.191 176.117 -0.062 0.000 1.074 229 I CA 0.805 62.063 61.300 -0.070 0.000 1.342 229 I CB -0.424 37.510 38.000 -0.110 0.000 1.053 229 I HN 0.102 nan 8.210 nan 0.000 0.404 230 N N 1.237 119.901 118.700 -0.060 0.000 2.037 230 N HA -0.226 4.514 4.740 0.000 0.000 0.196 230 N C 1.375 176.876 175.510 -0.015 0.000 1.034 230 N CA 1.832 54.857 53.050 -0.041 0.000 0.861 230 N CB -0.755 37.711 38.487 -0.034 0.000 1.039 230 N HN 0.358 nan 8.380 nan 0.000 0.427 231 D N 0.684 121.076 120.400 -0.013 0.000 2.203 231 D HA -0.162 4.478 4.640 0.000 0.000 0.199 231 D C 1.950 178.254 176.300 0.007 0.000 0.997 231 D CA 1.005 55.002 54.000 -0.004 0.000 0.863 231 D CB -0.224 40.571 40.800 -0.009 0.000 0.928 231 D HN 0.384 nan 8.370 nan 0.000 0.458 232 R N -0.172 120.335 120.500 0.011 0.000 2.127 232 R HA 0.150 4.490 4.340 0.000 0.000 0.217 232 R C 2.474 178.820 176.300 0.075 0.000 1.074 232 R CA 0.054 56.178 56.100 0.041 0.000 0.991 232 R CB -0.129 30.197 30.300 0.044 0.000 0.895 232 R HN 0.201 nan 8.270 nan 0.000 0.450 233 L N 0.854 122.106 121.223 0.049 0.000 2.353 233 L HA -0.171 4.169 4.340 0.000 0.000 0.220 233 L C 1.674 178.596 176.870 0.087 0.000 1.133 233 L CA 1.316 56.202 54.840 0.077 0.000 0.798 233 L CB -0.216 41.861 42.059 0.029 0.000 0.922 233 L HN 0.255 nan 8.230 nan 0.000 0.445 234 E N -0.102 120.133 120.200 0.059 0.000 2.170 234 E HA -0.055 4.295 4.350 0.000 0.000 0.191 234 E C 1.946 178.580 176.600 0.057 0.000 0.981 234 E CA 0.831 57.261 56.400 0.050 0.000 0.830 234 E CB -0.003 29.714 29.700 0.028 0.000 0.775 234 E HN 0.429 nan 8.360 nan 0.000 0.470 235 A N 1.265 124.122 122.820 0.061 0.000 2.278 235 A HA 0.079 4.399 4.320 0.000 0.000 0.212 235 A C 0.907 178.570 177.584 0.131 0.000 1.213 235 A CA -0.231 51.834 52.037 0.046 0.000 0.840 235 A CB -0.067 18.928 19.000 -0.009 0.000 0.866 235 A HN 0.118 nan 8.150 nan 0.000 0.489 236 L N 0.000 121.347 121.223 0.206 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 55.036 54.840 0.326 0.000 0.813 236 L CB 0.000 42.171 42.059 0.187 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502