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 3h1p_1_A DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GDRSKTLLEK PKLFFIQACR GTELDDGIQX XXXXXXXXXX DATA SEQUENCE XXXYKAPVEA DFLFAYSTVP GYYSWRSPGR GSWFVQALCS ILEEHGKDLE DATA SEQUENCE IMQILTRVND RVARHFESQS DDPHFHEKKQ IPCVVSMLTK ELYFSQ 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.853 175.900 -0.078 0.000 1.272 58 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 58 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 59 Q N -0.272 119.561 119.800 0.055 0.000 2.348 59 Q HA 0.547 4.891 4.340 0.006 0.000 0.271 59 Q C -1.483 174.528 176.000 0.019 0.000 1.067 59 Q CA -0.801 55.046 55.803 0.073 0.000 0.839 59 Q CB 1.675 30.499 28.738 0.143 0.000 1.354 59 Q HN 0.094 nan 8.270 nan 0.000 0.447 60 Y N 1.448 121.799 120.300 0.085 0.000 2.377 60 Y HA 0.082 4.635 4.550 0.005 0.000 0.330 60 Y C 0.446 176.414 175.900 0.113 0.000 1.108 60 Y CA -0.133 58.016 58.100 0.081 0.000 1.308 60 Y CB 0.447 38.938 38.460 0.053 0.000 1.216 60 Y HN 0.581 nan 8.280 nan 0.000 0.518 61 N N 3.533 122.423 118.700 0.317 0.000 2.434 61 N HA -0.042 4.702 4.740 0.006 0.000 0.268 61 N C 0.065 175.811 175.510 0.394 0.000 1.256 61 N CA 0.354 53.573 53.050 0.281 0.000 0.914 61 N CB 0.414 39.054 38.487 0.254 0.000 1.088 61 N HN 0.546 nan 8.380 nan 0.000 0.478 62 M N 1.913 121.681 119.600 0.279 0.000 2.356 62 M HA 0.101 4.584 4.480 0.006 0.000 0.262 62 M C 0.195 176.674 176.300 0.299 0.000 1.097 62 M CA 0.046 55.525 55.300 0.297 0.000 0.991 62 M CB -1.118 31.593 32.600 0.184 0.000 1.450 62 M HN 0.608 nan 8.290 nan 0.000 0.495 63 N N 0.880 119.665 118.700 0.140 0.000 2.555 63 N HA 0.270 5.014 4.740 0.006 0.000 0.244 63 N C -1.614 173.623 175.510 -0.455 0.000 1.114 63 N CA 0.118 53.110 53.050 -0.097 0.000 0.963 63 N CB 0.394 38.781 38.487 -0.168 0.000 1.276 63 N HN -0.065 nan 8.380 nan 0.000 0.510 64 F N -0.188 119.772 119.950 0.017 0.000 2.685 64 F HA 0.198 4.728 4.527 0.005 0.000 0.315 64 F C 1.164 176.969 175.800 0.008 0.000 1.126 64 F CA -0.809 57.203 58.000 0.019 0.000 0.950 64 F CB 1.366 40.383 39.000 0.028 0.000 1.360 64 F HN 0.303 nan 8.300 nan 0.000 0.469 65 E N -0.131 120.183 120.200 0.191 0.000 2.299 65 E HA 0.071 4.425 4.350 0.006 0.000 0.193 65 E C -0.464 176.186 176.600 0.084 0.000 0.998 65 E CA 0.697 57.155 56.400 0.097 0.000 0.851 65 E CB 0.177 29.917 29.700 0.066 0.000 0.795 65 E HN 0.318 nan 8.360 nan 0.000 0.492 66 K N 0.505 120.971 120.400 0.109 0.000 2.221 66 K HA 0.202 4.525 4.320 0.006 0.000 0.258 66 K C 0.080 176.690 176.600 0.017 0.000 0.944 66 K CA -0.599 55.718 56.287 0.050 0.000 0.823 66 K CB 2.095 34.631 32.500 0.060 0.000 1.113 66 K HN -0.121 nan 8.250 nan 0.000 0.431 67 L N 1.642 122.806 121.223 -0.098 0.000 1.990 67 L HA -0.013 4.330 4.340 0.006 0.000 0.213 67 L C 0.710 177.439 176.870 -0.234 0.000 1.072 67 L CA 2.539 57.223 54.840 -0.260 0.000 0.755 67 L CB -0.553 41.146 42.059 -0.601 0.000 0.889 67 L HN 0.950 nan 8.230 nan 0.000 0.432 68 G N -1.896 106.824 108.800 -0.134 0.000 2.369 68 G HA2 0.022 3.985 3.960 0.006 0.000 0.295 68 G HA3 0.022 3.985 3.960 0.006 0.000 0.295 68 G C -1.308 173.790 174.900 0.330 0.000 1.298 68 G CA -0.426 44.749 45.100 0.124 0.000 0.940 68 G HN 0.178 nan 8.290 nan 0.000 0.536 69 K N -1.002 119.645 120.400 0.411 0.000 2.174 69 K HA 0.560 4.884 4.320 0.006 0.000 0.275 69 K C -0.691 175.985 176.600 0.126 0.000 1.015 69 K CA -0.359 56.138 56.287 0.350 0.000 0.933 69 K CB 1.191 33.982 32.500 0.485 0.000 1.025 69 K HN 0.835 nan 8.250 nan 0.000 0.463 70 C N 6.650 125.936 119.300 -0.024 0.000 2.381 70 C HA 0.523 4.987 4.460 0.006 0.000 0.328 70 C C -0.541 174.305 174.990 -0.240 0.000 1.190 70 C CA -0.831 57.930 59.018 -0.428 0.000 1.369 70 C CB -0.536 26.811 27.740 -0.656 0.000 2.029 70 C HN 0.780 nan 8.230 nan 0.000 0.448 71 I N 6.872 127.291 120.570 -0.251 0.000 2.331 71 I HA 0.399 4.572 4.170 0.006 0.000 0.292 71 I C -0.144 175.937 176.117 -0.060 0.000 0.998 71 I CA -0.146 61.170 61.300 0.026 0.000 1.267 71 I CB 1.171 39.292 38.000 0.202 0.000 1.386 71 I HN 0.552 nan 8.210 nan 0.000 0.476 72 I N 7.604 128.188 120.570 0.024 0.000 2.355 72 I HA 0.371 4.544 4.170 0.006 0.000 0.288 72 I C -0.244 175.951 176.117 0.130 0.000 0.999 72 I CA -0.457 60.835 61.300 -0.013 0.000 1.163 72 I CB 1.478 39.431 38.000 -0.079 0.000 1.316 72 I HN 0.390 nan 8.210 nan 0.000 0.454 73 I N 6.003 126.647 120.570 0.122 0.000 2.297 73 I HA 0.165 4.338 4.170 0.006 0.000 0.291 73 I C 0.048 176.218 176.117 0.088 0.000 1.033 73 I CA -0.171 61.217 61.300 0.146 0.000 1.253 73 I CB 0.751 38.835 38.000 0.140 0.000 1.396 73 I HN 0.508 nan 8.210 nan 0.000 0.476 74 N N 6.275 125.015 118.700 0.067 0.000 2.816 74 N HA 0.190 4.933 4.740 0.006 0.000 0.236 74 N C -0.960 174.556 175.510 0.010 0.000 1.076 74 N CA -0.498 52.572 53.050 0.033 0.000 0.902 74 N CB 0.255 38.746 38.487 0.007 0.000 1.149 74 N HN 0.333 nan 8.380 nan 0.000 0.506 75 N N 2.132 120.846 118.700 0.024 0.000 2.439 75 N HA 0.073 4.816 4.740 0.006 0.000 0.243 75 N C 0.761 176.249 175.510 -0.037 0.000 1.088 75 N CA -0.029 52.974 53.050 -0.078 0.000 0.940 75 N CB 1.527 40.002 38.487 -0.021 0.000 1.180 75 N HN 0.558 nan 8.380 nan 0.000 0.505 76 K N 1.853 122.184 120.400 -0.115 0.000 2.308 76 K HA 0.186 4.509 4.320 0.006 0.000 0.197 76 K C 0.598 177.238 176.600 0.067 0.000 1.049 76 K CA 0.492 56.797 56.287 0.031 0.000 0.991 76 K CB 0.438 32.938 32.500 0.001 0.000 0.836 76 K HN 0.261 nan 8.250 nan 0.000 0.500 77 N N 0.036 118.524 118.700 -0.352 0.000 2.530 77 N HA 0.120 4.863 4.740 0.006 0.000 0.216 77 N C -0.664 174.835 175.510 -0.018 0.000 1.031 77 N CA 0.720 53.674 53.050 -0.159 0.000 1.063 77 N CB 0.357 38.771 38.487 -0.120 0.000 1.346 77 N HN -0.001 nan 8.380 nan 0.000 0.515 78 F N 1.502 121.484 119.950 0.053 0.000 2.155 78 F HA -0.136 4.395 4.527 0.005 0.000 0.516 78 F C -0.746 175.071 175.800 0.029 0.000 1.283 78 F CA -0.947 57.084 58.000 0.052 0.000 1.655 78 F CB -1.454 37.568 39.000 0.036 0.000 2.647 78 F HN 0.017 nan 8.300 nan 0.000 0.724 79 D N 4.371 124.865 120.400 0.156 0.000 2.586 79 D HA -0.005 4.639 4.640 0.006 0.000 0.234 79 D C 1.318 177.682 176.300 0.107 0.000 1.132 79 D CA 0.060 54.125 54.000 0.108 0.000 0.860 79 D CB 0.801 41.658 40.800 0.094 0.000 1.159 79 D HN 0.301 nan 8.370 nan 0.000 0.490 80 K N 2.020 122.460 120.400 0.067 0.000 2.097 80 K HA -0.188 4.135 4.320 0.006 0.000 0.214 80 K C 1.979 178.601 176.600 0.037 0.000 1.052 80 K CA 1.211 57.523 56.287 0.041 0.000 0.932 80 K CB -0.977 31.538 32.500 0.025 0.000 0.716 80 K HN 0.532 nan 8.250 nan 0.000 0.455 81 V N -0.034 119.907 119.914 0.045 0.000 2.660 81 V HA -0.230 3.893 4.120 0.006 0.000 0.257 81 V C 1.941 178.068 176.094 0.054 0.000 1.088 81 V CA 2.641 64.966 62.300 0.042 0.000 1.106 81 V CB -1.328 30.520 31.823 0.042 0.000 0.686 81 V HN 0.485 nan 8.190 nan 0.000 0.481 82 T N -2.679 111.923 114.554 0.080 0.000 3.054 82 T HA 0.258 4.612 4.350 0.006 0.000 0.259 82 T C 1.675 176.369 174.700 -0.010 0.000 1.092 82 T CA 0.671 62.831 62.100 0.100 0.000 1.121 82 T CB -0.586 68.403 68.868 0.200 0.000 0.912 82 T HN 1.795 nan 8.240 nan 0.000 0.489 83 G N 2.773 111.556 108.800 -0.029 0.000 2.395 83 G HA2 -0.181 3.782 3.960 0.006 0.000 0.292 83 G HA3 -0.181 3.782 3.960 0.006 0.000 0.292 83 G C -0.118 174.654 174.900 -0.214 0.000 0.953 83 G CA 0.262 45.310 45.100 -0.087 0.000 1.207 83 G HN 0.468 nan 8.290 nan 0.000 0.503 84 M N 0.260 119.678 119.600 -0.303 0.000 2.404 84 M HA 0.550 5.033 4.480 0.006 0.000 0.338 84 M C 1.058 177.113 176.300 -0.409 0.000 1.150 84 M CA -0.909 53.996 55.300 -0.658 0.000 1.016 84 M CB 1.265 33.121 32.600 -1.240 0.000 1.672 84 M HN 0.306 nan 8.290 nan 0.000 0.448 85 G N 1.431 109.994 108.800 -0.396 0.000 2.599 85 G HA2 0.448 4.412 3.960 0.006 0.000 0.264 85 G HA3 0.448 4.412 3.960 0.006 0.000 0.264 85 G C -0.524 174.437 174.900 0.102 0.000 1.200 85 G CA -0.563 44.475 45.100 -0.105 0.000 0.896 85 G HN 0.524 nan 8.290 nan 0.000 0.536 86 V N 0.892 120.871 119.914 0.109 0.000 2.521 86 V HA 0.110 4.234 4.120 0.006 0.000 0.286 86 V C 0.913 177.079 176.094 0.119 0.000 1.034 86 V CA 0.097 62.495 62.300 0.163 0.000 1.045 86 V CB 0.905 32.787 31.823 0.098 0.000 0.974 86 V HN 0.623 nan 8.190 nan 0.000 0.480 87 R N 4.325 124.910 120.500 0.142 0.000 4.138 87 R HA 0.192 4.536 4.340 0.006 0.000 0.206 87 R C 0.179 176.498 176.300 0.031 0.000 1.667 87 R CA -0.228 55.883 56.100 0.018 0.000 1.481 87 R CB -0.386 29.884 30.300 -0.050 0.000 1.388 87 R HN 0.677 nan 8.270 nan 0.000 0.776 88 N N 0.464 119.183 118.700 0.031 0.000 2.407 88 N HA -0.059 4.684 4.740 0.006 0.000 0.250 88 N C 1.189 176.721 175.510 0.036 0.000 1.236 88 N CA 1.567 54.638 53.050 0.034 0.000 0.879 88 N CB 1.119 39.626 38.487 0.034 0.000 1.088 88 N HN 0.702 nan 8.380 nan 0.000 0.450 89 G N 0.916 109.741 108.800 0.042 0.000 2.268 89 G HA2 -0.336 3.627 3.960 0.006 0.000 0.240 89 G HA3 -0.336 3.627 3.960 0.006 0.000 0.240 89 G C 1.047 175.974 174.900 0.046 0.000 1.010 89 G CA 0.637 45.769 45.100 0.054 0.000 0.618 89 G HN 0.578 nan 8.290 nan 0.000 0.516 90 T N 0.580 115.154 114.554 0.033 0.000 2.849 90 T HA -0.068 4.286 4.350 0.006 0.000 0.270 90 T C 1.972 176.686 174.700 0.022 0.000 1.066 90 T CA 2.267 64.384 62.100 0.029 0.000 1.130 90 T CB -0.385 68.499 68.868 0.025 0.000 0.864 90 T HN 0.458 nan 8.240 nan 0.000 0.481 91 D N 0.873 121.283 120.400 0.017 0.000 2.117 91 D HA -0.036 4.607 4.640 0.006 0.000 0.198 91 D C 2.295 178.600 176.300 0.009 0.000 0.982 91 D CA 0.943 54.945 54.000 0.003 0.000 0.828 91 D CB -0.125 40.672 40.800 -0.005 0.000 0.967 91 D HN 0.490 nan 8.370 nan 0.000 0.464 92 K N 0.750 121.165 120.400 0.025 0.000 2.057 92 K HA -0.136 4.187 4.320 0.006 0.000 0.207 92 K C 1.612 178.235 176.600 0.038 0.000 1.049 92 K CA 0.949 57.257 56.287 0.034 0.000 0.931 92 K CB -0.142 32.389 32.500 0.052 0.000 0.714 92 K HN 0.073 nan 8.250 nan 0.000 0.440 93 D N 1.095 121.520 120.400 0.042 0.000 2.108 93 D HA -0.183 4.461 4.640 0.006 0.000 0.190 93 D C 1.915 178.227 176.300 0.020 0.000 0.995 93 D CA 1.888 55.911 54.000 0.038 0.000 0.834 93 D CB -0.371 40.456 40.800 0.045 0.000 0.967 93 D HN 0.223 nan 8.370 nan 0.000 0.446 94 A N 0.409 123.236 122.820 0.011 0.000 1.972 94 A HA -0.209 4.115 4.320 0.006 0.000 0.219 94 A C 2.092 179.696 177.584 0.033 0.000 1.169 94 A CA 1.864 53.902 52.037 0.002 0.000 0.635 94 A CB -0.562 18.430 19.000 -0.012 0.000 0.810 94 A HN 0.323 nan 8.150 nan 0.000 0.446 95 E N -0.321 119.892 120.200 0.022 0.000 2.152 95 E HA -0.031 4.322 4.350 0.006 0.000 0.192 95 E C 2.076 178.735 176.600 0.099 0.000 0.983 95 E CA 0.762 57.187 56.400 0.043 0.000 0.818 95 E CB -0.187 29.512 29.700 -0.002 0.000 0.758 95 E HN 0.553 nan 8.360 nan 0.000 0.467 96 A N 0.846 123.705 122.820 0.064 0.000 1.930 96 A HA -0.097 4.227 4.320 0.006 0.000 0.217 96 A C 2.117 179.742 177.584 0.068 0.000 1.175 96 A CA 0.778 52.851 52.037 0.060 0.000 0.627 96 A CB -0.499 18.527 19.000 0.043 0.000 0.815 96 A HN 0.274 nan 8.150 nan 0.000 0.443 97 L N -2.068 119.185 121.223 0.050 0.000 2.141 97 L HA -0.129 4.214 4.340 0.006 0.000 0.209 97 L C 2.411 179.320 176.870 0.066 0.000 1.094 97 L CA 1.344 56.199 54.840 0.025 0.000 0.763 97 L CB -0.455 41.525 42.059 -0.132 0.000 0.908 97 L HN 0.516 nan 8.230 nan 0.000 0.437 98 F N 0.951 120.868 119.950 -0.055 0.000 2.075 98 F HA -0.219 4.311 4.527 0.006 0.000 0.297 98 F C 2.479 178.278 175.800 -0.001 0.000 1.113 98 F CA 1.640 59.611 58.000 -0.050 0.000 1.218 98 F CB -0.087 38.877 39.000 -0.060 0.000 0.984 98 F HN -0.161 nan 8.300 nan 0.000 0.472 99 K N -0.561 119.947 120.400 0.180 0.000 2.097 99 K HA -0.191 4.133 4.320 0.006 0.000 0.206 99 K C 2.196 178.775 176.600 -0.035 0.000 1.049 99 K CA 1.500 57.827 56.287 0.067 0.000 0.933 99 K CB -0.642 31.917 32.500 0.097 0.000 0.717 99 K HN 0.354 nan 8.250 nan 0.000 0.442 100 C N -0.114 119.180 119.300 -0.009 0.000 2.489 100 C HA -0.044 4.419 4.460 0.006 0.000 0.279 100 C C 2.331 177.222 174.990 -0.165 0.000 1.266 100 C CA 0.395 59.361 59.018 -0.086 0.000 1.707 100 C CB -0.804 26.885 27.740 -0.085 0.000 2.059 100 C HN 0.352 nan 8.230 nan 0.000 0.481 101 F N 1.108 120.895 119.950 -0.273 0.000 2.325 101 F HA -0.019 4.511 4.527 0.005 0.000 0.299 101 F C 2.466 178.158 175.800 -0.179 0.000 1.090 101 F CA 1.309 59.152 58.000 -0.262 0.000 1.392 101 F CB -0.506 38.232 39.000 -0.437 0.000 1.053 101 F HN 0.123 nan 8.300 nan 0.000 0.521 102 R N 0.152 120.555 120.500 -0.161 0.000 2.066 102 R HA -0.106 4.237 4.340 0.006 0.000 0.232 102 R C 2.284 178.500 176.300 -0.140 0.000 1.131 102 R CA 1.821 57.787 56.100 -0.224 0.000 0.955 102 R CB -0.700 29.332 30.300 -0.447 0.000 0.851 102 R HN 0.017 nan 8.270 nan 0.000 0.432 103 S N 0.786 116.408 115.700 -0.130 0.000 2.374 103 S HA -0.142 4.331 4.470 0.006 0.000 0.227 103 S C 1.760 176.277 174.600 -0.138 0.000 1.037 103 S CA 1.565 59.697 58.200 -0.113 0.000 1.024 103 S CB -0.347 62.789 63.200 -0.107 0.000 0.861 103 S HN 0.315 nan 8.310 nan 0.000 0.456 104 L N 0.150 121.251 121.223 -0.203 0.000 2.187 104 L HA -0.074 4.269 4.340 0.006 0.000 0.213 104 L C 1.877 178.599 176.870 -0.245 0.000 1.100 104 L CA 1.106 55.783 54.840 -0.271 0.000 0.765 104 L CB -0.703 41.063 42.059 -0.488 0.000 0.904 104 L HN 0.609 nan 8.230 nan 0.000 0.437 105 G N -1.727 106.955 108.800 -0.197 0.000 2.148 105 G HA2 -0.206 3.757 3.960 0.006 0.000 0.157 105 G HA3 -0.206 3.757 3.960 0.006 0.000 0.157 105 G C -0.042 174.718 174.900 -0.234 0.000 1.012 105 G CA -0.742 44.240 45.100 -0.196 0.000 0.677 105 G HN 0.063 nan 8.290 nan 0.000 0.506 106 F N 1.992 121.855 119.950 -0.145 0.000 2.389 106 F HA 0.395 4.925 4.527 0.005 0.000 0.337 106 F C 0.629 176.361 175.800 -0.114 0.000 1.112 106 F CA -0.357 57.576 58.000 -0.112 0.000 1.192 106 F CB 0.767 39.702 39.000 -0.109 0.000 1.185 106 F HN -0.018 nan 8.300 nan 0.000 0.552 107 D N 3.005 123.493 120.400 0.146 0.000 2.365 107 D HA 0.208 4.851 4.640 0.006 0.000 0.237 107 D C -0.489 175.849 176.300 0.063 0.000 1.190 107 D CA 0.112 54.158 54.000 0.078 0.000 0.867 107 D CB 1.103 41.958 40.800 0.092 0.000 1.050 107 D HN 0.031 nan 8.370 nan 0.000 0.491 108 V N 3.734 123.628 119.914 -0.035 0.000 2.427 108 V HA 0.424 4.548 4.120 0.006 0.000 0.286 108 V C 0.533 176.676 176.094 0.081 0.000 1.034 108 V CA -0.695 61.559 62.300 -0.078 0.000 0.893 108 V CB 1.497 33.068 31.823 -0.420 0.000 0.982 108 V HN 0.338 nan 8.190 nan 0.000 0.452 109 I N 4.521 125.119 120.570 0.047 0.000 2.498 109 I HA 0.483 4.656 4.170 0.006 0.000 0.290 109 I C -0.675 175.292 176.117 -0.250 0.000 1.032 109 I CA -0.849 60.405 61.300 -0.077 0.000 1.073 109 I CB 2.261 40.173 38.000 -0.145 0.000 1.251 109 I HN 0.269 nan 8.210 nan 0.000 0.426 110 V N 6.437 126.165 119.914 -0.310 0.000 2.394 110 V HA 0.347 4.471 4.120 0.006 0.000 0.282 110 V C -0.985 174.820 176.094 -0.481 0.000 1.031 110 V CA -0.587 61.547 62.300 -0.277 0.000 0.881 110 V CB 1.027 32.758 31.823 -0.154 0.000 0.982 110 V HN 0.410 nan 8.190 nan 0.000 0.451 111 Y N 3.366 123.669 120.300 0.005 0.000 2.328 111 Y HA 0.481 5.034 4.550 0.006 0.000 0.337 111 Y C 0.623 176.515 175.900 -0.014 0.000 0.966 111 Y CA -0.783 57.318 58.100 0.001 0.000 1.136 111 Y CB 1.113 39.584 38.460 0.019 0.000 1.170 111 Y HN 0.546 nan 8.280 nan 0.000 0.470 112 N N 2.314 121.065 118.700 0.085 0.000 2.476 112 N HA 0.073 4.816 4.740 0.006 0.000 0.275 112 N C -0.665 174.849 175.510 0.008 0.000 1.190 112 N CA -0.456 52.608 53.050 0.023 0.000 0.977 112 N CB 0.630 39.106 38.487 -0.018 0.000 1.200 112 N HN 0.677 nan 8.380 nan 0.000 0.515 113 D N 0.369 120.735 120.400 -0.057 0.000 3.053 113 D HA -0.174 4.470 4.640 0.006 0.000 0.201 113 D C 0.131 176.387 176.300 -0.074 0.000 1.266 113 D CA 0.697 54.620 54.000 -0.128 0.000 0.637 113 D CB -1.144 39.563 40.800 -0.155 0.000 0.939 113 D HN 0.314 nan 8.370 nan 0.000 0.393 114 C N 0.770 120.056 119.300 -0.024 0.000 2.639 114 C HA 0.404 4.868 4.460 0.006 0.000 0.360 114 C C 1.455 176.441 174.990 -0.006 0.000 1.351 114 C CA -0.520 58.501 59.018 0.004 0.000 2.408 114 C CB 0.995 28.753 27.740 0.030 0.000 2.517 114 C HN 0.613 nan 8.230 nan 0.000 0.696 115 S N -0.294 115.412 115.700 0.010 0.000 2.704 115 S HA 0.306 4.779 4.470 0.006 0.000 0.305 115 S C 0.661 175.284 174.600 0.038 0.000 1.107 115 S CA -0.670 57.547 58.200 0.027 0.000 0.993 115 S CB 0.549 63.760 63.200 0.019 0.000 1.110 115 S HN 0.779 nan 8.310 nan 0.000 0.534 116 C N 0.808 120.136 119.300 0.047 0.000 2.391 116 C HA -0.086 4.378 4.460 0.006 0.000 0.276 116 C C 3.124 178.134 174.990 0.034 0.000 1.217 116 C CA 1.515 60.559 59.018 0.042 0.000 1.766 116 C CB -2.050 25.706 27.740 0.028 0.000 2.046 116 C HN 0.980 nan 8.230 nan 0.000 0.475 117 A N -0.099 122.735 122.820 0.023 0.000 1.929 117 A HA -0.153 4.170 4.320 0.006 0.000 0.216 117 A C 2.203 179.789 177.584 0.003 0.000 1.176 117 A CA 1.719 53.765 52.037 0.015 0.000 0.628 117 A CB -0.543 18.462 19.000 0.009 0.000 0.816 117 A HN 0.669 nan 8.150 nan 0.000 0.444 118 K N -0.635 119.763 120.400 -0.003 0.000 2.063 118 K HA -0.158 4.165 4.320 0.006 0.000 0.208 118 K C 2.089 178.665 176.600 -0.041 0.000 1.048 118 K CA 1.821 58.091 56.287 -0.028 0.000 0.928 118 K CB -0.267 32.218 32.500 -0.025 0.000 0.713 118 K HN 0.519 nan 8.250 nan 0.000 0.442 119 M N 0.271 119.871 119.600 -0.000 0.000 2.059 119 M HA -0.217 4.267 4.480 0.006 0.000 0.259 119 M C 2.328 178.660 176.300 0.054 0.000 1.072 119 M CA 1.474 56.793 55.300 0.031 0.000 1.117 119 M CB -0.462 32.182 32.600 0.073 0.000 1.320 119 M HN 0.121 nan 8.290 nan 0.000 0.408 120 Q N 0.641 120.481 119.800 0.067 0.000 2.096 120 Q HA -0.246 4.097 4.340 0.006 0.000 0.208 120 Q C 1.580 177.568 176.000 -0.020 0.000 0.993 120 Q CA 2.206 58.066 55.803 0.096 0.000 0.862 120 Q CB -0.729 28.065 28.738 0.093 0.000 0.915 120 Q HN 0.574 nan 8.270 nan 0.000 0.416 121 D N -1.010 119.363 120.400 -0.045 0.000 2.103 121 D HA -0.113 4.530 4.640 0.006 0.000 0.199 121 D C 1.773 178.001 176.300 -0.120 0.000 0.978 121 D CA 0.335 54.279 54.000 -0.093 0.000 0.829 121 D CB -0.053 40.708 40.800 -0.065 0.000 0.981 121 D HN 0.050 nan 8.370 nan 0.000 0.464 122 L N 0.249 121.399 121.223 -0.122 0.000 2.010 122 L HA -0.189 4.154 4.340 0.006 0.000 0.219 122 L C 2.398 179.240 176.870 -0.048 0.000 1.077 122 L CA 1.549 56.293 54.840 -0.160 0.000 0.773 122 L CB -1.210 40.687 42.059 -0.270 0.000 0.892 122 L HN 0.247 nan 8.230 nan 0.000 0.436 123 L N -1.166 120.071 121.223 0.023 0.000 2.179 123 L HA -0.143 4.201 4.340 0.006 0.000 0.208 123 L C 2.484 179.237 176.870 -0.195 0.000 1.096 123 L CA 1.100 56.036 54.840 0.159 0.000 0.779 123 L CB -0.489 41.842 42.059 0.453 0.000 0.922 123 L HN 0.236 nan 8.230 nan 0.000 0.443 124 K N -0.283 119.810 120.400 -0.511 0.000 2.057 124 K HA -0.180 4.143 4.320 0.006 0.000 0.207 124 K C 2.107 178.486 176.600 -0.368 0.000 1.049 124 K CA 1.127 56.969 56.287 -0.741 0.000 0.931 124 K CB 0.151 32.282 32.500 -0.615 0.000 0.714 124 K HN 0.036 nan 8.250 nan 0.000 0.440 125 K N 0.296 120.565 120.400 -0.219 0.000 2.057 125 K HA -0.068 4.255 4.320 0.006 0.000 0.206 125 K C 2.130 178.679 176.600 -0.084 0.000 1.050 125 K CA 1.257 57.468 56.287 -0.126 0.000 0.935 125 K CB -0.349 32.103 32.500 -0.080 0.000 0.715 125 K HN 0.249 nan 8.250 nan 0.000 0.439 126 A N 1.663 124.464 122.820 -0.032 0.000 1.933 126 A HA -0.170 4.153 4.320 0.006 0.000 0.218 126 A C 2.279 179.863 177.584 -0.001 0.000 1.175 126 A CA 2.334 54.423 52.037 0.087 0.000 0.628 126 A CB -0.638 18.525 19.000 0.271 0.000 0.814 126 A HN 0.440 nan 8.150 nan 0.000 0.444 127 S N -0.642 114.836 115.700 -0.371 0.000 2.474 127 S HA -0.104 4.370 4.470 0.006 0.000 0.235 127 S C 1.452 175.914 174.600 -0.230 0.000 0.997 127 S CA 1.411 59.212 58.200 -0.665 0.000 0.949 127 S CB -0.236 62.300 63.200 -1.107 0.000 0.766 127 S HN 0.651 nan 8.310 nan 0.000 0.517 128 E N 0.849 120.954 120.200 -0.157 0.000 2.400 128 E HA 0.139 4.492 4.350 0.006 0.000 0.195 128 E C 0.565 177.116 176.600 -0.083 0.000 1.012 128 E CA -0.044 56.293 56.400 -0.105 0.000 0.875 128 E CB 0.240 29.875 29.700 -0.107 0.000 0.859 128 E HN 0.705 nan 8.360 nan 0.000 0.498 129 E N 0.924 121.060 120.200 -0.106 0.000 2.435 129 E HA 0.002 4.356 4.350 0.006 0.000 0.254 129 E C -0.327 176.088 176.600 -0.308 0.000 1.289 129 E CA 0.029 56.301 56.400 -0.213 0.000 0.983 129 E CB 0.341 29.867 29.700 -0.289 0.000 1.010 129 E HN -0.092 nan 8.360 nan 0.000 0.509 130 D N -0.218 120.003 120.400 -0.300 0.000 2.427 130 D HA 0.082 4.726 4.640 0.006 0.000 0.226 130 D C -0.305 175.849 176.300 -0.244 0.000 1.076 130 D CA -0.237 53.651 54.000 -0.187 0.000 0.849 130 D CB 0.372 41.126 40.800 -0.077 0.000 1.052 130 D HN 0.376 nan 8.370 nan 0.000 0.515 131 H N 2.629 121.714 119.070 0.025 0.000 2.517 131 H HA 0.088 4.647 4.556 0.005 0.000 0.282 131 H C 1.065 176.399 175.328 0.011 0.000 1.023 131 H CA 0.162 56.225 56.048 0.025 0.000 1.169 131 H CB 0.358 30.133 29.762 0.022 0.000 1.454 131 H HN 0.392 nan 8.280 nan 0.000 0.556 132 T N 1.067 115.685 114.554 0.107 0.000 2.849 132 T HA -0.123 4.230 4.350 0.006 0.000 0.270 132 T C 1.556 176.377 174.700 0.201 0.000 1.066 132 T CA 1.218 63.396 62.100 0.130 0.000 1.130 132 T CB 0.059 68.990 68.868 0.105 0.000 0.864 132 T HN 0.353 nan 8.240 nan 0.000 0.481 133 N N 0.520 119.324 118.700 0.172 0.000 2.236 133 N HA 0.355 5.098 4.740 0.006 0.000 0.196 133 N C -0.095 175.551 175.510 0.227 0.000 1.114 133 N CA -0.125 53.081 53.050 0.259 0.000 0.859 133 N CB 0.364 38.948 38.487 0.163 0.000 0.982 133 N HN 0.357 nan 8.380 nan 0.000 0.493 134 A N -0.176 122.675 122.820 0.053 0.000 2.306 134 A HA 0.716 5.040 4.320 0.006 0.000 0.314 134 A C 1.213 178.491 177.584 -0.511 0.000 1.164 134 A CA -0.250 51.751 52.037 -0.060 0.000 0.822 134 A CB 0.803 19.861 19.000 0.097 0.000 1.130 134 A HN 0.174 nan 8.150 nan 0.000 0.496 135 A N 1.192 123.750 122.820 -0.436 0.000 1.897 135 A HA 0.228 4.552 4.320 0.006 0.000 0.215 135 A C 1.257 178.643 177.584 -0.329 0.000 1.181 135 A CA 1.759 53.471 52.037 -0.542 0.000 0.620 135 A CB -1.040 17.895 19.000 -0.109 0.000 0.821 135 A HN 2.026 nan 8.150 nan 0.000 0.443 136 C N -5.586 113.626 119.300 -0.147 0.000 3.276 136 C HA 0.821 5.285 4.460 0.006 0.000 0.370 136 C C -1.075 173.995 174.990 0.133 0.000 1.624 136 C CA -1.273 57.717 59.018 -0.046 0.000 1.179 136 C CB 0.699 28.439 27.740 -0.000 0.000 1.909 136 C HN 0.718 nan 8.230 nan 0.000 0.434 137 F N 1.007 120.926 119.950 -0.053 0.000 2.578 137 F HA 0.814 5.345 4.527 0.006 0.000 0.311 137 F C -0.407 175.278 175.800 -0.191 0.000 1.094 137 F CA 0.048 57.985 58.000 -0.105 0.000 0.923 137 F CB 1.715 40.504 39.000 -0.352 0.000 1.230 137 F HN 1.294 nan 8.300 nan 0.000 0.450 138 A N 3.787 125.783 122.820 -1.374 0.000 2.449 138 A HA 0.769 5.092 4.320 0.006 0.000 0.302 138 A C -1.741 174.939 177.584 -1.506 0.000 1.048 138 A CA -0.602 50.710 52.037 -1.207 0.000 0.708 138 A CB 1.233 19.580 19.000 -1.089 0.000 1.274 138 A HN 1.213 nan 8.150 nan 0.000 0.410 139 C N 2.795 121.457 119.300 -1.063 0.000 2.686 139 C HA 0.819 5.282 4.460 0.006 0.000 0.318 139 C C -1.372 173.448 174.990 -0.284 0.000 1.160 139 C CA -0.550 58.080 59.018 -0.647 0.000 1.396 139 C CB -0.236 27.223 27.740 -0.470 0.000 1.924 139 C HN 0.725 nan 8.230 nan 0.000 0.471 140 I N 5.921 126.359 120.570 -0.221 0.000 2.436 140 I HA 0.449 4.622 4.170 0.006 0.000 0.289 140 I C -0.657 175.465 176.117 0.008 0.000 1.010 140 I CA -0.392 60.848 61.300 -0.101 0.000 1.098 140 I CB 1.609 39.396 38.000 -0.355 0.000 1.266 140 I HN 0.467 nan 8.210 nan 0.000 0.434 141 L N 7.314 128.599 121.223 0.103 0.000 2.280 141 L HA 0.562 4.905 4.340 0.006 0.000 0.287 141 L C -0.853 176.089 176.870 0.120 0.000 1.023 141 L CA -0.526 54.388 54.840 0.123 0.000 0.819 141 L CB 1.070 43.221 42.059 0.154 0.000 1.212 141 L HN 0.408 nan 8.230 nan 0.000 0.420 142 L N 3.287 124.572 121.223 0.102 0.000 2.325 142 L HA 0.752 5.095 4.340 0.006 0.000 0.281 142 L C -0.030 176.907 176.870 0.112 0.000 1.004 142 L CA -0.118 54.780 54.840 0.096 0.000 0.823 142 L CB 1.708 43.807 42.059 0.066 0.000 1.236 142 L HN 0.639 nan 8.230 nan 0.000 0.415 143 S N 0.121 115.881 115.700 0.101 0.000 2.663 143 S HA 0.350 4.824 4.470 0.006 0.000 0.264 143 S C -1.278 173.328 174.600 0.011 0.000 1.112 143 S CA -0.776 57.520 58.200 0.160 0.000 0.823 143 S CB 0.964 64.340 63.200 0.294 0.000 1.111 143 S HN 0.609 nan 8.310 nan 0.000 0.476 144 H N 0.192 119.301 119.070 0.066 0.000 2.607 144 H HA 0.575 5.134 4.556 0.006 0.000 0.367 144 H C 0.628 176.077 175.328 0.201 0.000 1.181 144 H CA 0.843 56.822 56.048 -0.115 0.000 1.402 144 H CB 0.985 30.330 29.762 -0.695 0.000 1.474 144 H HN 0.861 nan 8.280 nan 0.000 0.596 145 G N 0.493 109.498 108.800 0.341 0.000 2.646 145 G HA2 0.449 4.413 3.960 0.006 0.000 0.291 145 G HA3 0.449 4.413 3.960 0.006 0.000 0.291 145 G C -1.243 173.811 174.900 0.256 0.000 1.445 145 G CA -0.677 44.627 45.100 0.340 0.000 0.814 145 G HN 0.535 nan 8.290 nan 0.000 0.495 146 E N -0.507 119.793 120.200 0.167 0.000 2.431 146 E HA 0.343 4.697 4.350 0.006 0.000 0.268 146 E C -0.757 175.847 176.600 0.007 0.000 0.953 146 E CA -0.965 55.478 56.400 0.071 0.000 0.810 146 E CB 2.132 31.868 29.700 0.060 0.000 1.369 146 E HN 0.521 nan 8.360 nan 0.000 0.440 147 E N 0.794 120.974 120.200 -0.033 0.000 2.694 147 E HA -0.154 4.199 4.350 0.006 0.000 0.250 147 E C -0.644 175.916 176.600 -0.068 0.000 0.963 147 E CA 0.923 57.284 56.400 -0.064 0.000 0.949 147 E CB -0.326 29.327 29.700 -0.078 0.000 0.911 147 E HN 0.586 nan 8.360 nan 0.000 0.500 148 N N 0.665 119.317 118.700 -0.081 0.000 2.984 148 N HA -0.196 4.547 4.740 0.006 0.000 0.227 148 N C -1.261 174.213 175.510 -0.061 0.000 0.903 148 N CA 0.493 53.493 53.050 -0.084 0.000 0.995 148 N CB -0.485 37.948 38.487 -0.090 0.000 1.065 148 N HN 0.194 nan 8.380 nan 0.000 0.585 149 V N 0.555 120.449 119.914 -0.033 0.000 2.891 149 V HA 0.583 4.706 4.120 0.006 0.000 0.304 149 V C -1.169 174.927 176.094 0.003 0.000 1.171 149 V CA -0.728 61.546 62.300 -0.043 0.000 0.943 149 V CB 2.298 34.069 31.823 -0.087 0.000 1.037 149 V HN 0.169 nan 8.190 nan 0.000 0.427 150 I N 3.757 124.334 120.570 0.012 0.000 2.797 150 I HA 0.564 4.738 4.170 0.006 0.000 0.307 150 I C -1.236 174.921 176.117 0.068 0.000 1.033 150 I CA -0.801 60.560 61.300 0.102 0.000 1.071 150 I CB 2.205 40.287 38.000 0.137 0.000 1.255 150 I HN 0.637 nan 8.210 nan 0.000 0.445 151 Y N 3.322 123.719 120.300 0.161 0.000 2.359 151 Y HA 0.370 4.924 4.550 0.006 0.000 0.334 151 Y C 1.035 177.103 175.900 0.280 0.000 1.058 151 Y CA 0.124 58.362 58.100 0.231 0.000 1.244 151 Y CB 1.239 39.883 38.460 0.307 0.000 1.187 151 Y HN 0.563 nan 8.280 nan 0.000 0.510 152 G N 2.682 111.659 108.800 0.295 0.000 2.651 152 G HA2 0.102 4.066 3.960 0.006 0.000 0.260 152 G HA3 0.102 4.066 3.960 0.006 0.000 0.260 152 G C 0.681 175.772 174.900 0.318 0.000 1.216 152 G CA -0.598 44.642 45.100 0.234 0.000 0.913 152 G HN 0.845 nan 8.290 nan 0.000 0.535 153 K N -1.125 119.321 120.400 0.077 0.000 2.211 153 K HA -0.128 4.195 4.320 0.006 0.000 0.204 153 K C 0.916 177.631 176.600 0.191 0.000 1.047 153 K CA 1.979 58.267 56.287 0.002 0.000 0.935 153 K CB 0.011 32.430 32.500 -0.134 0.000 0.728 153 K HN 0.453 nan 8.250 nan 0.000 0.452 154 D N -0.529 119.972 120.400 0.168 0.000 2.407 154 D HA 0.200 4.844 4.640 0.006 0.000 0.208 154 D C 0.852 177.243 176.300 0.150 0.000 1.083 154 D CA 0.327 54.409 54.000 0.137 0.000 0.844 154 D CB 0.817 41.662 40.800 0.074 0.000 0.967 154 D HN 0.355 nan 8.370 nan 0.000 0.506 155 G N -0.457 108.455 108.800 0.187 0.000 2.356 155 G HA2 0.419 4.382 3.960 0.006 0.000 0.281 155 G HA3 0.419 4.382 3.960 0.006 0.000 0.281 155 G C -1.691 173.114 174.900 -0.158 0.000 1.246 155 G CA -0.267 44.867 45.100 0.057 0.000 0.889 155 G HN 0.565 nan 8.290 nan 0.000 0.486 156 V N -2.045 117.669 119.914 -0.332 0.000 2.555 156 V HA 0.909 5.032 4.120 0.006 0.000 0.302 156 V C -0.238 175.741 176.094 -0.191 0.000 1.038 156 V CA 0.185 62.212 62.300 -0.454 0.000 0.887 156 V CB 1.347 32.784 31.823 -0.644 0.000 0.991 156 V HN 1.352 nan 8.190 nan 0.000 0.434 157 T N 4.867 119.349 114.554 -0.119 0.000 2.893 157 T HA 0.730 5.083 4.350 0.006 0.000 0.291 157 T C -3.046 171.622 174.700 -0.054 0.000 1.028 157 T CA -1.989 60.076 62.100 -0.058 0.000 0.995 157 T CB 2.196 71.060 68.868 -0.006 0.000 1.051 157 T HN 0.763 nan 8.240 nan 0.000 0.470 158 P HA 0.353 nan 4.420 nan 0.000 0.282 158 P C 0.851 178.115 177.300 -0.059 0.000 1.262 158 P CA -0.246 62.817 63.100 -0.062 0.000 0.773 158 P CB 0.377 32.035 31.700 -0.071 0.000 0.879 159 I N 2.314 122.842 120.570 -0.070 0.000 2.264 159 I HA -0.275 3.898 4.170 0.006 0.000 0.248 159 I C 2.376 178.389 176.117 -0.173 0.000 1.111 159 I CA 1.470 62.711 61.300 -0.099 0.000 1.382 159 I CB -0.391 37.551 38.000 -0.098 0.000 1.060 159 I HN 0.467 nan 8.210 nan 0.000 0.418 160 K N 0.899 121.190 120.400 -0.182 0.000 2.074 160 K HA -0.266 4.058 4.320 0.006 0.000 0.209 160 K C 1.587 178.082 176.600 -0.174 0.000 1.048 160 K CA 2.091 58.256 56.287 -0.204 0.000 0.926 160 K CB -0.106 32.295 32.500 -0.164 0.000 0.713 160 K HN 0.296 nan 8.250 nan 0.000 0.444 161 D N 0.529 120.848 120.400 -0.136 0.000 2.117 161 D HA -0.122 4.521 4.640 0.006 0.000 0.198 161 D C 1.950 178.154 176.300 -0.160 0.000 0.982 161 D CA 0.921 54.828 54.000 -0.155 0.000 0.828 161 D CB -0.117 40.632 40.800 -0.086 0.000 0.967 161 D HN 0.153 nan 8.370 nan 0.000 0.464 162 L N 0.539 121.761 121.223 -0.002 0.000 2.201 162 L HA -0.085 4.258 4.340 0.006 0.000 0.212 162 L C 2.478 179.532 176.870 0.307 0.000 1.105 162 L CA 1.422 56.388 54.840 0.209 0.000 0.775 162 L CB -0.708 41.474 42.059 0.205 0.000 0.913 162 L HN 0.129 nan 8.230 nan 0.000 0.440 163 T N -4.410 110.172 114.554 0.046 0.000 3.044 163 T HA 0.160 4.514 4.350 0.006 0.000 0.255 163 T C 1.967 176.840 174.700 0.288 0.000 1.073 163 T CA 0.455 62.607 62.100 0.087 0.000 1.125 163 T CB -0.183 68.433 68.868 -0.420 0.000 0.908 163 T HN 0.157 nan 8.240 nan 0.000 0.480 164 A N 2.236 125.050 122.820 -0.009 0.000 1.948 164 A HA -0.207 4.116 4.320 0.006 0.000 0.220 164 A C 2.159 179.774 177.584 0.051 0.000 1.177 164 A CA 1.687 53.702 52.037 -0.036 0.000 0.636 164 A CB -1.270 17.629 19.000 -0.168 0.000 0.815 164 A HN 0.715 nan 8.150 nan 0.000 0.449 165 H N -1.608 117.530 119.070 0.114 0.000 2.472 165 H HA -0.210 4.349 4.556 0.005 0.000 0.296 165 H C 0.983 176.146 175.328 -0.274 0.000 1.120 165 H CA 1.737 57.708 56.048 -0.129 0.000 1.250 165 H CB -0.394 29.184 29.762 -0.307 0.000 1.366 165 H HN 0.668 nan 8.280 nan 0.000 0.524 166 F N 0.134 120.267 119.950 0.304 0.000 2.653 166 F HA 0.212 4.743 4.527 0.006 0.000 0.304 166 F C 1.240 177.219 175.800 0.297 0.000 1.092 166 F CA -0.408 57.723 58.000 0.219 0.000 1.279 166 F CB 0.252 39.349 39.000 0.162 0.000 1.044 166 F HN -0.218 nan 8.300 nan 0.000 0.564 167 R N 0.196 121.007 120.500 0.519 0.000 2.697 167 R HA 0.072 4.415 4.340 0.006 0.000 0.265 167 R C 1.720 178.163 176.300 0.240 0.000 1.009 167 R CA 0.529 56.885 56.100 0.426 0.000 1.099 167 R CB 0.150 30.579 30.300 0.215 0.000 0.965 167 R HN 0.329 nan 8.270 nan 0.000 0.428 168 G N 1.498 110.421 108.800 0.205 0.000 2.509 168 G HA2 -0.241 3.723 3.960 0.006 0.000 0.218 168 G HA3 -0.241 3.723 3.960 0.006 0.000 0.218 168 G C 0.794 175.730 174.900 0.061 0.000 1.124 168 G CA 0.713 45.877 45.100 0.107 0.000 0.776 168 G HN 0.791 nan 8.290 nan 0.000 0.547 169 D N 0.234 120.672 120.400 0.063 0.000 2.323 169 D HA -0.012 4.631 4.640 0.006 0.000 0.209 169 D C 2.153 178.469 176.300 0.027 0.000 0.973 169 D CA 0.278 54.298 54.000 0.032 0.000 0.874 169 D CB -0.240 40.575 40.800 0.025 0.000 0.930 169 D HN 0.368 nan 8.370 nan 0.000 0.521 170 R N -0.344 120.179 120.500 0.038 0.000 2.250 170 R HA 0.182 4.525 4.340 0.006 0.000 0.194 170 R C 0.659 176.946 176.300 -0.022 0.000 0.927 170 R CA 0.275 56.381 56.100 0.011 0.000 1.052 170 R CB 0.456 30.766 30.300 0.017 0.000 1.055 170 R HN -0.002 nan 8.270 nan 0.000 0.537 171 S N 1.035 116.729 115.700 -0.010 0.000 2.080 171 S HA 0.246 4.720 4.470 0.006 0.000 0.162 171 S C 0.247 174.860 174.600 0.023 0.000 1.618 171 S CA -0.548 57.635 58.200 -0.029 0.000 1.200 171 S CB 0.516 63.648 63.200 -0.114 0.000 1.135 171 S HN 0.004 nan 8.310 nan 0.000 0.455 172 K N 0.868 121.283 120.400 0.025 0.000 2.211 172 K HA -0.074 4.250 4.320 0.006 0.000 0.204 172 K C 2.047 178.675 176.600 0.046 0.000 1.047 172 K CA 1.876 58.182 56.287 0.031 0.000 0.935 172 K CB -0.211 32.303 32.500 0.023 0.000 0.728 172 K HN 0.725 nan 8.250 nan 0.000 0.452 173 T N -1.772 112.824 114.554 0.070 0.000 3.160 173 T HA 0.065 4.418 4.350 0.006 0.000 0.257 173 T C 1.213 175.962 174.700 0.082 0.000 1.147 173 T CA 0.469 62.625 62.100 0.093 0.000 1.064 173 T CB -0.040 68.899 68.868 0.118 0.000 0.949 173 T HN 0.078 nan 8.240 nan 0.000 0.526 174 L N -0.179 121.067 121.223 0.038 0.000 2.766 174 L HA 0.462 4.805 4.340 0.006 0.000 0.242 174 L C 0.301 177.160 176.870 -0.019 0.000 1.136 174 L CA -0.535 54.285 54.840 -0.033 0.000 0.933 174 L CB 0.214 42.218 42.059 -0.092 0.000 1.241 174 L HN 0.228 nan 8.230 nan 0.000 0.522 175 L N 1.157 122.391 121.223 0.018 0.000 2.559 175 L HA -0.102 4.242 4.340 0.006 0.000 0.282 175 L C 1.030 177.937 176.870 0.062 0.000 1.232 175 L CA 1.150 56.010 54.840 0.033 0.000 0.885 175 L CB -0.058 42.017 42.059 0.027 0.000 1.131 175 L HN 0.270 nan 8.230 nan 0.000 0.498 176 E N 0.311 120.573 120.200 0.103 0.000 3.170 176 E HA -0.279 4.074 4.350 0.006 0.000 0.284 176 E C -0.345 176.360 176.600 0.175 0.000 0.967 176 E CA 0.744 57.264 56.400 0.200 0.000 0.919 176 E CB -1.047 28.796 29.700 0.238 0.000 1.469 176 E HN 0.554 nan 8.360 nan 0.000 0.444 177 K N 0.675 121.081 120.400 0.011 0.000 2.259 177 K HA 0.366 4.690 4.320 0.006 0.000 0.252 177 K C -2.637 173.780 176.600 -0.305 0.000 0.936 177 K CA -2.254 53.934 56.287 -0.165 0.000 0.810 177 K CB 1.702 34.094 32.500 -0.180 0.000 1.143 177 K HN -0.203 nan 8.250 nan 0.000 0.427 178 P HA 0.036 nan 4.420 nan 0.000 0.267 178 P C -1.343 175.781 177.300 -0.293 0.000 1.209 178 P CA -0.120 62.677 63.100 -0.505 0.000 0.763 178 P CB 0.429 31.736 31.700 -0.655 0.000 0.816 179 K N 3.562 123.774 120.400 -0.314 0.000 2.339 179 K HA 0.493 4.816 4.320 0.006 0.000 0.264 179 K C -0.354 176.110 176.600 -0.226 0.000 0.986 179 K CA -0.410 55.705 56.287 -0.288 0.000 0.866 179 K CB 1.065 33.279 32.500 -0.477 0.000 1.103 179 K HN 0.375 nan 8.250 nan 0.000 0.441 180 L N 3.757 124.783 121.223 -0.329 0.000 2.313 180 L HA 0.567 4.911 4.340 0.006 0.000 0.283 180 L C -0.856 175.675 176.870 -0.564 0.000 1.013 180 L CA -0.851 53.809 54.840 -0.299 0.000 0.816 180 L CB 0.498 42.495 42.059 -0.103 0.000 1.236 180 L HN 0.403 nan 8.230 nan 0.000 0.419 181 F N 2.469 122.303 119.950 -0.194 0.000 2.467 181 F HA 0.560 5.090 4.527 0.005 0.000 0.336 181 F C -0.401 175.244 175.800 -0.257 0.000 1.123 181 F CA -0.544 57.419 58.000 -0.061 0.000 0.964 181 F CB 1.484 40.584 39.000 0.166 0.000 1.136 181 F HN 0.138 nan 8.300 nan 0.000 0.447 182 F N 4.140 124.142 119.950 0.086 0.000 2.426 182 F HA 0.612 5.143 4.527 0.006 0.000 0.348 182 F C -0.376 175.495 175.800 0.117 0.000 1.124 182 F CA -0.975 57.111 58.000 0.143 0.000 1.008 182 F CB 1.277 40.349 39.000 0.119 0.000 1.139 182 F HN 0.177 nan 8.300 nan 0.000 0.452 183 I N 3.082 123.770 120.570 0.197 0.000 2.437 183 I HA 0.237 4.411 4.170 0.006 0.000 0.279 183 I C -0.638 175.548 176.117 0.116 0.000 1.028 183 I CA -0.679 60.680 61.300 0.098 0.000 1.142 183 I CB 1.513 39.456 38.000 -0.095 0.000 1.266 183 I HN 0.402 nan 8.210 nan 0.000 0.461 184 Q N 6.143 126.062 119.800 0.198 0.000 2.406 184 Q HA 0.794 5.137 4.340 0.006 0.000 0.242 184 Q C -1.082 174.979 176.000 0.102 0.000 1.036 184 Q CA -0.253 55.651 55.803 0.167 0.000 0.904 184 Q CB 1.024 29.911 28.738 0.248 0.000 1.244 184 Q HN 0.730 nan 8.270 nan 0.000 0.478 185 A N 2.619 125.485 122.820 0.076 0.000 2.594 185 A HA 0.513 4.836 4.320 0.006 0.000 0.296 185 A C -0.601 177.024 177.584 0.069 0.000 1.056 185 A CA -0.793 51.291 52.037 0.077 0.000 0.693 185 A CB 0.414 19.492 19.000 0.131 0.000 1.278 185 A HN 0.713 nan 8.150 nan 0.000 0.408 186 C N 0.381 119.724 119.300 0.071 0.000 2.775 186 C HA 0.340 4.804 4.460 0.006 0.000 0.391 186 C C 1.637 176.671 174.990 0.075 0.000 1.295 186 C CA 0.195 59.268 59.018 0.091 0.000 2.119 186 C CB -0.328 27.506 27.740 0.156 0.000 2.705 186 C HN 0.878 nan 8.230 nan 0.000 0.710 187 R N 0.409 120.929 120.500 0.033 0.000 2.527 187 R HA 0.382 4.725 4.340 0.006 0.000 0.402 187 R C 0.513 176.779 176.300 -0.056 0.000 0.933 187 R CA 0.552 56.644 56.100 -0.013 0.000 1.171 187 R CB 0.694 30.966 30.300 -0.047 0.000 1.612 187 R HN 1.045 nan 8.270 nan 0.000 0.546 188 G N -0.256 108.490 108.800 -0.090 0.000 2.439 188 G HA2 -0.155 3.808 3.960 0.006 0.000 0.186 188 G HA3 -0.155 3.808 3.960 0.006 0.000 0.186 188 G C -0.248 174.401 174.900 -0.419 0.000 1.260 188 G CA 0.141 45.133 45.100 -0.181 0.000 1.020 188 G HN -0.097 nan 8.290 nan 0.000 0.470 189 T N 0.218 114.429 114.554 -0.573 0.000 3.058 189 T HA 0.357 4.710 4.350 0.006 0.000 0.278 189 T C 0.244 174.363 174.700 -0.968 0.000 0.974 189 T CA 0.786 62.329 62.100 -0.929 0.000 0.893 189 T CB -0.198 68.436 68.868 -0.390 0.000 1.138 189 T HN 0.442 nan 8.240 nan 0.000 0.529 190 E N 1.261 120.981 120.200 -0.801 0.000 2.366 190 E HA 0.444 4.798 4.350 0.006 0.000 0.266 190 E C -0.724 175.559 176.600 -0.528 0.000 1.051 190 E CA -0.231 55.717 56.400 -0.753 0.000 0.884 190 E CB 1.337 30.320 29.700 -1.195 0.000 1.006 190 E HN 0.374 nan 8.360 nan 0.000 0.417 191 L N 1.339 122.424 121.223 -0.230 0.000 2.322 191 L HA 0.350 4.694 4.340 0.006 0.000 0.269 191 L C -0.071 176.959 176.870 0.268 0.000 1.012 191 L CA -0.727 54.194 54.840 0.136 0.000 0.815 191 L CB 1.418 43.513 42.059 0.059 0.000 1.295 191 L HN 0.445 nan 8.230 nan 0.000 0.438 192 D N 0.448 121.093 120.400 0.408 0.000 2.440 192 D HA 0.134 4.777 4.640 0.006 0.000 0.239 192 D C -0.298 176.115 176.300 0.188 0.000 1.084 192 D CA -0.294 53.910 54.000 0.340 0.000 0.843 192 D CB 1.585 42.562 40.800 0.295 0.000 1.097 192 D HN 0.470 nan 8.370 nan 0.000 0.531 193 D N 2.528 122.996 120.400 0.113 0.000 2.317 193 D HA 0.126 4.770 4.640 0.006 0.000 0.211 193 D C 1.288 177.611 176.300 0.039 0.000 0.966 193 D CA 0.690 54.722 54.000 0.053 0.000 0.876 193 D CB 0.153 40.964 40.800 0.017 0.000 0.927 193 D HN 0.745 nan 8.370 nan 0.000 0.519 194 G N 0.251 109.081 108.800 0.051 0.000 2.795 194 G HA2 0.172 4.135 3.960 0.006 0.000 0.664 194 G HA3 0.172 4.135 3.960 0.006 0.000 0.664 194 G C -0.425 174.486 174.900 0.019 0.000 1.381 194 G CA -0.411 44.707 45.100 0.030 0.000 0.853 194 G HN 0.668 nan 8.290 nan 0.000 0.545 195 I N -0.816 119.761 120.570 0.012 0.000 3.102 195 I HA 1.012 5.186 4.170 0.006 0.000 0.310 195 I C -0.200 175.917 176.117 0.001 0.000 1.246 195 I CA 0.178 61.483 61.300 0.007 0.000 0.979 195 I CB 1.698 39.704 38.000 0.010 0.000 1.267 195 I HN 1.428 nan 8.210 nan 0.000 0.451 212 K N 4.435 124.792 120.400 -0.071 0.000 2.258 212 K HA 0.780 5.103 4.320 0.006 0.000 0.284 212 K C -0.519 175.769 176.600 -0.519 0.000 1.051 212 K CA -0.090 56.060 56.287 -0.228 0.000 0.923 212 K CB 1.038 33.509 32.500 -0.048 0.000 1.046 212 K HN 0.581 nan 8.250 nan 0.000 0.474 213 A N 5.267 127.683 122.820 -0.674 0.000 2.306 213 A HA 0.552 4.875 4.320 0.006 0.000 0.330 213 A C -2.416 175.101 177.584 -0.112 0.000 1.146 213 A CA -1.610 50.099 52.037 -0.546 0.000 0.827 213 A CB 0.387 19.043 19.000 -0.574 0.000 1.178 213 A HN 0.559 nan 8.150 nan 0.000 0.490 214 P HA 0.172 nan 4.420 nan 0.000 0.269 214 P C 1.080 178.427 177.300 0.078 0.000 1.209 214 P CA -0.239 62.901 63.100 0.067 0.000 0.776 214 P CB 0.681 32.446 31.700 0.108 0.000 0.876 215 V N -0.201 119.755 119.914 0.071 0.000 2.970 215 V HA -0.086 4.037 4.120 0.006 0.000 0.260 215 V C 1.171 177.370 176.094 0.176 0.000 1.100 215 V CA 1.454 63.815 62.300 0.100 0.000 1.122 215 V CB -0.868 30.994 31.823 0.066 0.000 0.721 215 V HN 0.364 nan 8.190 nan 0.000 0.483 216 E N 1.234 121.516 120.200 0.137 0.000 2.474 216 E HA 0.388 4.742 4.350 0.006 0.000 0.194 216 E C 1.213 177.972 176.600 0.265 0.000 1.041 216 E CA 0.654 57.125 56.400 0.118 0.000 0.874 216 E CB 0.404 30.110 29.700 0.011 0.000 0.914 216 E HN 0.765 nan 8.360 nan 0.000 0.498 217 A N 1.584 124.564 122.820 0.265 0.000 2.406 217 A HA 0.089 4.413 4.320 0.006 0.000 0.243 217 A C 0.393 178.172 177.584 0.325 0.000 1.082 217 A CA 0.104 52.300 52.037 0.265 0.000 0.786 217 A CB 0.145 19.278 19.000 0.222 0.000 1.029 217 A HN 0.270 nan 8.150 nan 0.000 0.495 218 D N -1.734 118.817 120.400 0.251 0.000 3.041 218 D HA -0.158 4.485 4.640 0.006 0.000 0.220 218 D C -0.785 175.503 176.300 -0.019 0.000 1.157 218 D CA 1.246 55.336 54.000 0.150 0.000 0.876 218 D CB -1.686 39.182 40.800 0.112 0.000 1.107 218 D HN 0.369 nan 8.370 nan 0.000 0.422 219 F N 0.421 120.339 119.950 -0.054 0.000 2.425 219 F HA 0.589 5.119 4.527 0.005 0.000 0.331 219 F C 0.668 176.254 175.800 -0.358 0.000 1.085 219 F CA -0.787 57.083 58.000 -0.217 0.000 1.028 219 F CB 1.453 40.219 39.000 -0.390 0.000 1.177 219 F HN -0.107 nan 8.300 nan 0.000 0.487 220 L N 3.592 124.678 121.223 -0.230 0.000 2.381 220 L HA 0.599 4.942 4.340 0.006 0.000 0.274 220 L C -1.765 174.877 176.870 -0.380 0.000 0.988 220 L CA -0.496 54.169 54.840 -0.291 0.000 0.824 220 L CB 0.862 42.835 42.059 -0.144 0.000 1.263 220 L HN 0.367 nan 8.230 nan 0.000 0.410 221 F N 4.454 124.434 119.950 0.051 0.000 2.361 221 F HA 0.573 5.103 4.527 0.005 0.000 0.364 221 F C 0.665 176.380 175.800 -0.142 0.000 1.117 221 F CA -0.811 57.128 58.000 -0.101 0.000 1.071 221 F CB 1.497 40.429 39.000 -0.113 0.000 1.188 221 F HN 0.502 nan 8.300 nan 0.000 0.464 222 A N 4.810 127.556 122.820 -0.124 0.000 2.506 222 A HA 0.501 4.824 4.320 0.006 0.000 0.320 222 A C -1.040 176.535 177.584 -0.016 0.000 1.424 222 A CA -0.332 51.712 52.037 0.011 0.000 1.044 222 A CB -0.747 18.283 19.000 0.051 0.000 1.140 222 A HN 0.666 nan 8.150 nan 0.000 0.538 223 Y N 1.162 121.434 120.300 -0.045 0.000 2.335 223 Y HA 0.242 4.795 4.550 0.005 0.000 0.323 223 Y C 1.815 177.318 175.900 -0.662 0.000 1.224 223 Y CA 0.578 58.541 58.100 -0.228 0.000 1.241 223 Y CB 1.562 39.949 38.460 -0.121 0.000 1.235 223 Y HN 0.754 nan 8.280 nan 0.000 0.492 224 S N -0.893 114.395 115.700 -0.686 0.000 2.527 224 S HA 0.075 4.548 4.470 0.006 0.000 0.222 224 S C 0.552 174.950 174.600 -0.336 0.000 0.985 224 S CA 0.656 58.189 58.200 -1.113 0.000 0.921 224 S CB 0.013 62.864 63.200 -0.582 0.000 0.772 224 S HN 0.689 nan 8.310 nan 0.000 0.529 225 T N 0.720 115.185 114.554 -0.148 0.000 2.769 225 T HA 0.501 4.855 4.350 0.006 0.000 0.306 225 T C -1.009 173.645 174.700 -0.077 0.000 1.400 225 T CA -0.346 61.720 62.100 -0.056 0.000 1.007 225 T CB 1.359 70.236 68.868 0.015 0.000 1.392 225 T HN 0.468 nan 8.240 nan 0.000 0.500 226 V N 1.213 121.058 119.914 -0.116 0.000 2.834 226 V HA 0.644 4.767 4.120 0.006 0.000 0.301 226 V C -2.530 173.528 176.094 -0.060 0.000 1.066 226 V CA -2.094 60.123 62.300 -0.139 0.000 1.052 226 V CB -0.019 31.666 31.823 -0.230 0.000 1.021 226 V HN 0.716 nan 8.190 nan 0.000 0.480 227 P HA 0.246 nan 4.420 nan 0.000 0.264 227 P C 0.973 178.324 177.300 0.085 0.000 1.183 227 P CA 1.855 64.910 63.100 -0.074 0.000 0.763 227 P CB 0.506 32.146 31.700 -0.101 0.000 0.807 228 G N 0.634 109.448 108.800 0.023 0.000 2.176 228 G HA2 -0.228 3.736 3.960 0.006 0.000 0.232 228 G HA3 -0.228 3.736 3.960 0.006 0.000 0.232 228 G C -0.335 174.476 174.900 -0.148 0.000 0.986 228 G CA -0.367 44.700 45.100 -0.055 0.000 0.643 228 G HN 0.428 nan 8.290 nan 0.000 0.522 229 Y N -0.739 119.475 120.300 -0.143 0.000 2.567 229 Y HA 0.761 5.314 4.550 0.005 0.000 0.333 229 Y C 0.676 176.499 175.900 -0.127 0.000 1.106 229 Y CA -1.652 56.362 58.100 -0.144 0.000 1.157 229 Y CB 0.648 39.084 38.460 -0.040 0.000 1.277 229 Y HN 0.092 nan 8.280 nan 0.000 0.490 230 Y N 0.096 120.441 120.300 0.075 0.000 2.260 230 Y HA 0.376 4.930 4.550 0.006 0.000 0.339 230 Y C 0.550 176.383 175.900 -0.111 0.000 1.317 230 Y CA -0.468 57.571 58.100 -0.102 0.000 1.514 230 Y CB 0.873 39.174 38.460 -0.266 0.000 1.382 230 Y HN 0.402 nan 8.280 nan 0.000 0.581 231 S N -0.043 115.616 115.700 -0.069 0.000 2.548 231 S HA 0.512 4.985 4.470 0.006 0.000 0.276 231 S C -1.824 172.528 174.600 -0.413 0.000 1.129 231 S CA -0.683 57.433 58.200 -0.139 0.000 0.931 231 S CB 0.371 63.546 63.200 -0.041 0.000 1.068 231 S HN 0.495 nan 8.310 nan 0.000 0.480 232 W N 2.755 123.779 121.300 -0.459 0.000 2.512 232 W HA 0.723 5.386 4.660 0.006 0.000 0.335 232 W C 0.437 176.490 176.519 -0.777 0.000 1.088 232 W CA -0.631 56.208 57.345 -0.844 0.000 1.236 232 W CB 1.179 29.471 29.460 -1.946 0.000 1.307 232 W HN 0.636 nan 8.180 nan 0.000 0.567 233 R N 1.781 122.125 120.500 -0.260 0.000 2.564 233 R HA 0.432 4.776 4.340 0.006 0.000 0.284 233 R C -1.097 175.250 176.300 0.078 0.000 1.031 233 R CA -0.541 55.506 56.100 -0.088 0.000 0.904 233 R CB 1.739 31.997 30.300 -0.070 0.000 1.199 233 R HN 0.392 nan 8.270 nan 0.000 0.443 234 S N 5.262 121.088 115.700 0.209 0.000 2.410 234 S HA 0.324 4.797 4.470 0.006 0.000 0.304 234 S C -1.806 172.896 174.600 0.171 0.000 1.095 234 S CA -1.559 56.799 58.200 0.262 0.000 1.089 234 S CB 1.415 64.854 63.200 0.398 0.000 0.968 234 S HN 0.554 nan 8.310 nan 0.000 0.480 235 P HA -0.123 nan 4.420 nan 0.000 0.219 235 P C 1.345 178.701 177.300 0.092 0.000 1.153 235 P CA 1.810 64.963 63.100 0.089 0.000 0.865 235 P CB -0.050 31.695 31.700 0.076 0.000 0.788 236 G N -1.590 107.278 108.800 0.112 0.000 2.595 236 G HA2 -0.082 3.882 3.960 0.006 0.000 0.213 236 G HA3 -0.082 3.882 3.960 0.006 0.000 0.213 236 G C 1.414 176.382 174.900 0.113 0.000 1.141 236 G CA 0.099 45.258 45.100 0.099 0.000 0.806 236 G HN 0.266 nan 8.290 nan 0.000 0.530 237 R N -0.703 119.890 120.500 0.155 0.000 2.316 237 R HA 0.441 4.784 4.340 0.006 0.000 0.201 237 R C 0.969 177.372 176.300 0.171 0.000 0.888 237 R CA 0.467 56.668 56.100 0.169 0.000 1.041 237 R CB 0.828 31.256 30.300 0.213 0.000 1.115 237 R HN 0.366 nan 8.270 nan 0.000 0.559 238 G N 1.140 110.045 108.800 0.175 0.000 2.423 238 G HA2 -0.188 3.775 3.960 0.006 0.000 0.684 238 G HA3 -0.188 3.775 3.960 0.006 0.000 0.684 238 G C -0.540 174.472 174.900 0.187 0.000 1.309 238 G CA -0.508 44.682 45.100 0.149 0.000 0.950 238 G HN 0.204 nan 8.290 nan 0.000 0.587 239 S N -0.339 115.442 115.700 0.135 0.000 2.566 239 S HA 0.200 4.674 4.470 0.006 0.000 0.280 239 S C 1.232 175.964 174.600 0.220 0.000 1.343 239 S CA 0.974 59.252 58.200 0.130 0.000 1.036 239 S CB 0.527 63.796 63.200 0.115 0.000 0.866 239 S HN 0.861 nan 8.310 nan 0.000 0.526 240 W N 1.597 122.829 121.300 -0.113 0.000 2.354 240 W HA -0.007 4.656 4.660 0.006 0.000 0.315 240 W C 2.138 178.514 176.519 -0.238 0.000 1.206 240 W CA -0.057 56.944 57.345 -0.573 0.000 1.290 240 W CB -1.703 27.255 29.460 -0.836 0.000 1.152 240 W HN 0.892 nan 8.180 nan 0.000 0.489 241 F N 0.853 120.859 119.950 0.093 0.000 2.091 241 F HA -0.263 4.268 4.527 0.005 0.000 0.299 241 F C 2.140 178.015 175.800 0.125 0.000 1.103 241 F CA 1.966 60.038 58.000 0.120 0.000 1.228 241 F CB -0.878 38.205 39.000 0.139 0.000 0.984 241 F HN -0.304 nan 8.300 nan 0.000 0.477 242 V N 0.415 120.369 119.914 0.066 0.000 2.379 242 V HA -0.284 3.839 4.120 0.006 0.000 0.245 242 V C 2.310 178.392 176.094 -0.019 0.000 1.044 242 V CA 2.064 64.321 62.300 -0.072 0.000 1.036 242 V CB -0.804 31.034 31.823 0.025 0.000 0.664 242 V HN 0.376 nan 8.190 nan 0.000 0.453 243 Q N 0.315 120.166 119.800 0.085 0.000 2.077 243 Q HA -0.256 4.087 4.340 0.006 0.000 0.206 243 Q C 2.417 178.483 176.000 0.110 0.000 0.989 243 Q CA 2.078 57.962 55.803 0.135 0.000 0.853 243 Q CB -0.521 28.382 28.738 0.276 0.000 0.907 243 Q HN 0.662 nan 8.270 nan 0.000 0.418 244 A N 1.049 123.948 122.820 0.131 0.000 1.877 244 A HA -0.175 4.149 4.320 0.006 0.000 0.216 244 A C 2.101 179.695 177.584 0.015 0.000 1.186 244 A CA 1.315 53.431 52.037 0.130 0.000 0.620 244 A CB -0.725 18.403 19.000 0.214 0.000 0.822 244 A HN 0.347 nan 8.150 nan 0.000 0.443 245 L N -0.261 120.888 121.223 -0.124 0.000 2.079 245 L HA -0.190 4.153 4.340 0.006 0.000 0.210 245 L C 2.386 179.206 176.870 -0.084 0.000 1.081 245 L CA 2.116 56.854 54.840 -0.170 0.000 0.752 245 L CB -0.895 40.914 42.059 -0.417 0.000 0.896 245 L HN 0.474 nan 8.230 nan 0.000 0.433 246 C N -1.025 118.239 119.300 -0.060 0.000 2.500 246 C HA -0.057 4.407 4.460 0.006 0.000 0.279 246 C C 3.010 177.987 174.990 -0.022 0.000 1.288 246 C CA 0.854 59.851 59.018 -0.035 0.000 1.710 246 C CB -0.927 26.808 27.740 -0.009 0.000 2.052 246 C HN 0.772 nan 8.230 nan 0.000 0.488 247 S N 2.041 117.740 115.700 -0.002 0.000 2.359 247 S HA -0.151 4.322 4.470 0.006 0.000 0.224 247 S C 1.610 176.212 174.600 0.002 0.000 1.035 247 S CA 1.597 59.794 58.200 -0.005 0.000 1.018 247 S CB -0.619 62.577 63.200 -0.008 0.000 0.876 247 S HN 0.452 nan 8.310 nan 0.000 0.448 248 I N 2.157 122.743 120.570 0.027 0.000 2.208 248 I HA -0.104 4.070 4.170 0.006 0.000 0.245 248 I C 2.436 178.587 176.117 0.057 0.000 1.097 248 I CA 1.065 62.408 61.300 0.072 0.000 1.363 248 I CB -1.585 36.468 38.000 0.088 0.000 1.051 248 I HN 0.298 nan 8.210 nan 0.000 0.413 249 L N 0.047 121.266 121.223 -0.006 0.000 2.072 249 L HA -0.164 4.179 4.340 0.006 0.000 0.205 249 L C 2.559 179.393 176.870 -0.060 0.000 1.079 249 L CA 0.947 55.757 54.840 -0.051 0.000 0.752 249 L CB -0.421 41.536 42.059 -0.170 0.000 0.906 249 L HN 0.132 nan 8.230 nan 0.000 0.436 250 E N 0.295 120.458 120.200 -0.062 0.000 2.065 250 E HA -0.312 4.041 4.350 0.006 0.000 0.201 250 E C 2.102 178.652 176.600 -0.083 0.000 1.016 250 E CA 1.836 58.197 56.400 -0.066 0.000 0.818 250 E CB 0.015 29.683 29.700 -0.052 0.000 0.749 250 E HN 0.338 nan 8.360 nan 0.000 0.453 251 E N -1.689 118.449 120.200 -0.104 0.000 2.230 251 E HA -0.107 4.247 4.350 0.006 0.000 0.192 251 E C 0.693 177.073 176.600 -0.366 0.000 0.987 251 E CA 0.623 56.875 56.400 -0.247 0.000 0.841 251 E CB 0.271 29.793 29.700 -0.298 0.000 0.783 251 E HN 0.365 nan 8.360 nan 0.000 0.481 252 H N -2.385 116.693 119.070 0.014 0.000 3.367 252 H HA 0.179 4.739 4.556 0.006 0.000 0.257 252 H C 1.377 176.745 175.328 0.066 0.000 1.201 252 H CA 0.551 56.623 56.048 0.040 0.000 1.102 252 H CB 0.946 30.733 29.762 0.042 0.000 1.656 252 H HN 0.185 nan 8.280 nan 0.000 0.662 253 G N 1.174 110.050 108.800 0.126 0.000 2.442 253 G HA2 -0.253 3.710 3.960 0.006 0.000 0.219 253 G HA3 -0.253 3.710 3.960 0.006 0.000 0.219 253 G C 1.613 176.648 174.900 0.225 0.000 1.141 253 G CA 0.615 45.796 45.100 0.135 0.000 0.763 253 G HN 0.251 nan 8.290 nan 0.000 0.554 254 K N -0.019 120.475 120.400 0.157 0.000 2.356 254 K HA 0.101 4.425 4.320 0.006 0.000 0.195 254 K C 1.531 178.245 176.600 0.191 0.000 1.037 254 K CA 1.010 57.396 56.287 0.165 0.000 1.014 254 K CB 0.374 32.923 32.500 0.083 0.000 0.815 254 K HN 0.525 nan 8.250 nan 0.000 0.507 255 D N -0.861 119.667 120.400 0.214 0.000 2.449 255 D HA 0.047 4.691 4.640 0.006 0.000 0.210 255 D C 0.212 176.698 176.300 0.310 0.000 1.094 255 D CA -0.082 54.056 54.000 0.229 0.000 0.846 255 D CB 0.365 41.278 40.800 0.188 0.000 1.003 255 D HN -0.082 nan 8.370 nan 0.000 0.504 256 L N 0.928 122.308 121.223 0.262 0.000 2.331 256 L HA 0.367 4.711 4.340 0.006 0.000 0.275 256 L C 0.452 177.257 176.870 -0.108 0.000 1.022 256 L CA -1.085 53.837 54.840 0.137 0.000 0.812 256 L CB 1.957 44.028 42.059 0.019 0.000 1.257 256 L HN 0.097 nan 8.230 nan 0.000 0.435 257 E N 1.162 121.104 120.200 -0.430 0.000 2.392 257 E HA -0.031 4.323 4.350 0.006 0.000 0.259 257 E C 0.725 177.094 176.600 -0.386 0.000 1.108 257 E CA -0.115 55.757 56.400 -0.880 0.000 0.916 257 E CB 1.315 30.541 29.700 -0.790 0.000 0.989 257 E HN 0.498 nan 8.360 nan 0.000 0.432 258 I N 3.409 123.755 120.570 -0.372 0.000 2.208 258 I HA -0.305 3.869 4.170 0.006 0.000 0.245 258 I C 1.921 178.011 176.117 -0.046 0.000 1.097 258 I CA 1.504 62.708 61.300 -0.160 0.000 1.363 258 I CB -0.075 37.828 38.000 -0.160 0.000 1.051 258 I HN 0.533 nan 8.210 nan 0.000 0.413 259 M N -0.468 119.089 119.600 -0.072 0.000 2.175 259 M HA -0.176 4.307 4.480 0.006 0.000 0.264 259 M C 2.196 178.489 176.300 -0.012 0.000 1.063 259 M CA 1.539 56.826 55.300 -0.021 0.000 1.119 259 M CB -1.374 31.209 32.600 -0.028 0.000 1.377 259 M HN 0.383 nan 8.290 nan 0.000 0.415 260 Q N 0.034 119.805 119.800 -0.048 0.000 2.050 260 Q HA -0.126 4.217 4.340 0.006 0.000 0.202 260 Q C 2.172 178.168 176.000 -0.007 0.000 0.980 260 Q CA 1.362 57.144 55.803 -0.036 0.000 0.840 260 Q CB -0.258 28.441 28.738 -0.064 0.000 0.898 260 Q HN 0.468 nan 8.270 nan 0.000 0.424 261 I N 0.716 121.289 120.570 0.006 0.000 2.163 261 I HA -0.311 3.862 4.170 0.006 0.000 0.243 261 I C 2.214 178.390 176.117 0.098 0.000 1.085 261 I CA 1.235 62.572 61.300 0.061 0.000 1.347 261 I CB -0.247 37.815 38.000 0.104 0.000 1.044 261 I HN 0.199 nan 8.210 nan 0.000 0.408 262 L N -0.271 121.020 121.223 0.114 0.000 2.156 262 L HA -0.149 4.194 4.340 0.006 0.000 0.208 262 L C 2.589 179.545 176.870 0.143 0.000 1.095 262 L CA 1.235 56.174 54.840 0.165 0.000 0.770 262 L CB -0.870 41.298 42.059 0.181 0.000 0.914 262 L HN 0.256 nan 8.230 nan 0.000 0.439 263 T N -0.510 114.099 114.554 0.092 0.000 2.746 263 T HA -0.193 4.161 4.350 0.006 0.000 0.267 263 T C 2.017 176.765 174.700 0.081 0.000 1.039 263 T CA 1.274 63.420 62.100 0.077 0.000 1.142 263 T CB -0.181 68.713 68.868 0.044 0.000 0.866 263 T HN 0.293 nan 8.240 nan 0.000 0.444 264 R N 0.344 120.885 120.500 0.068 0.000 2.120 264 R HA -0.012 4.332 4.340 0.006 0.000 0.234 264 R C 2.469 178.832 176.300 0.106 0.000 1.123 264 R CA 0.797 56.938 56.100 0.069 0.000 0.975 264 R CB -0.568 29.759 30.300 0.045 0.000 0.866 264 R HN 0.244 nan 8.270 nan 0.000 0.446 265 V N 1.464 121.459 119.914 0.134 0.000 2.358 265 V HA -0.223 3.900 4.120 0.006 0.000 0.246 265 V C 1.693 177.921 176.094 0.225 0.000 1.047 265 V CA 1.640 64.045 62.300 0.175 0.000 1.035 265 V CB -0.514 31.425 31.823 0.192 0.000 0.658 265 V HN 0.309 nan 8.190 nan 0.000 0.452 266 N N 0.483 119.309 118.700 0.210 0.000 2.043 266 N HA -0.202 4.541 4.740 0.006 0.000 0.193 266 N C 1.681 177.288 175.510 0.162 0.000 1.037 266 N CA 1.916 55.082 53.050 0.193 0.000 0.851 266 N CB -0.611 37.964 38.487 0.147 0.000 1.027 266 N HN 0.539 nan 8.380 nan 0.000 0.422 267 D N 0.178 120.653 120.400 0.126 0.000 2.116 267 D HA -0.173 4.470 4.640 0.006 0.000 0.193 267 D C 2.043 178.423 176.300 0.133 0.000 0.998 267 D CA 1.175 55.239 54.000 0.107 0.000 0.836 267 D CB -0.009 40.836 40.800 0.075 0.000 0.951 267 D HN 0.129 nan 8.370 nan 0.000 0.449 268 R N -0.524 120.071 120.500 0.157 0.000 2.090 268 R HA -0.009 4.334 4.340 0.006 0.000 0.228 268 R C 2.143 178.643 176.300 0.332 0.000 1.110 268 R CA 0.890 57.102 56.100 0.186 0.000 0.973 268 R CB -0.290 30.103 30.300 0.156 0.000 0.869 268 R HN 0.099 nan 8.270 nan 0.000 0.440 269 V N 0.578 120.701 119.914 0.349 0.000 2.427 269 V HA -0.139 3.984 4.120 0.006 0.000 0.248 269 V C 2.277 178.585 176.094 0.357 0.000 1.051 269 V CA 1.805 64.357 62.300 0.420 0.000 1.048 269 V CB -0.545 31.491 31.823 0.355 0.000 0.666 269 V HN 0.535 nan 8.190 nan 0.000 0.456 270 A N -0.076 122.886 122.820 0.237 0.000 1.897 270 A HA -0.143 4.180 4.320 0.006 0.000 0.215 270 A C 2.394 180.042 177.584 0.107 0.000 1.181 270 A CA 1.481 53.615 52.037 0.161 0.000 0.620 270 A CB -0.313 18.758 19.000 0.117 0.000 0.821 270 A HN 0.508 nan 8.150 nan 0.000 0.443 271 R N -2.271 118.289 120.500 0.099 0.000 2.128 271 R HA 0.058 4.401 4.340 0.006 0.000 0.211 271 R C 2.031 178.308 176.300 -0.037 0.000 1.067 271 R CA 0.922 57.041 56.100 0.031 0.000 1.010 271 R CB -0.263 30.059 30.300 0.036 0.000 0.922 271 R HN 0.673 nan 8.270 nan 0.000 0.457 272 H N -0.499 118.468 119.070 -0.171 0.000 2.553 272 H HA 0.159 4.718 4.556 0.006 0.000 0.265 272 H C -0.608 174.193 175.328 -0.879 0.000 0.964 272 H CA 0.382 56.129 56.048 -0.501 0.000 1.156 272 H CB 0.448 29.843 29.762 -0.611 0.000 1.411 272 H HN -0.069 nan 8.280 nan 0.000 0.558 273 F N 0.586 120.245 119.950 -0.485 0.000 2.563 273 F HA 0.399 4.930 4.527 0.006 0.000 0.316 273 F C -0.201 175.129 175.800 -0.783 0.000 1.076 273 F CA -0.846 56.585 58.000 -0.950 0.000 0.921 273 F CB 2.351 40.193 39.000 -1.930 0.000 1.209 273 F HN -0.093 nan 8.300 nan 0.000 0.462 274 E N 1.067 120.959 120.200 -0.514 0.000 2.307 274 E HA 0.271 4.624 4.350 0.006 0.000 0.280 274 E C -1.180 175.357 176.600 -0.105 0.000 0.900 274 E CA -0.642 55.609 56.400 -0.249 0.000 0.790 274 E CB 1.673 31.247 29.700 -0.211 0.000 1.261 274 E HN 0.661 nan 8.360 nan 0.000 0.405 275 S N 4.148 119.802 115.700 -0.078 0.000 2.575 275 S HA 0.013 4.486 4.470 0.006 0.000 0.295 275 S C -0.000 174.548 174.600 -0.086 0.000 1.267 275 S CA -0.266 57.762 58.200 -0.286 0.000 1.074 275 S CB 0.668 63.103 63.200 -1.276 0.000 0.829 275 S HN 0.438 nan 8.310 nan 0.000 0.497 276 Q N 2.022 121.876 119.800 0.091 0.000 2.290 276 Q HA 0.615 4.958 4.340 0.006 0.000 0.259 276 Q C -0.433 175.737 176.000 0.284 0.000 0.941 276 Q CA -0.311 55.629 55.803 0.228 0.000 0.912 276 Q CB 1.775 30.618 28.738 0.175 0.000 1.244 276 Q HN 0.857 nan 8.270 nan 0.000 0.441 277 S N 2.093 118.017 115.700 0.374 0.000 2.580 277 S HA 0.229 4.702 4.470 0.006 0.000 0.281 277 S C -1.466 173.180 174.600 0.076 0.000 1.129 277 S CA -0.762 57.587 58.200 0.247 0.000 0.862 277 S CB 1.017 64.437 63.200 0.366 0.000 1.090 277 S HN 0.475 nan 8.310 nan 0.000 0.451 278 D N 1.632 122.062 120.400 0.049 0.000 2.414 278 D HA 0.314 4.958 4.640 0.006 0.000 0.251 278 D C 0.597 176.961 176.300 0.108 0.000 1.252 278 D CA 0.345 54.357 54.000 0.020 0.000 0.999 278 D CB 0.330 41.134 40.800 0.007 0.000 1.093 278 D HN 0.737 nan 8.370 nan 0.000 0.515 279 D N -1.324 119.136 120.400 0.100 0.000 2.139 279 D HA -0.144 4.499 4.640 0.006 0.000 0.166 279 D C -1.493 174.945 176.300 0.229 0.000 1.145 279 D CA 0.833 54.942 54.000 0.182 0.000 1.097 279 D CB -1.652 39.312 40.800 0.273 0.000 1.164 279 D HN 0.281 nan 8.370 nan 0.000 0.513 280 P HA -0.282 nan 4.420 nan 0.000 0.199 280 P C 1.069 178.558 177.300 0.315 0.000 1.063 280 P CA 2.153 65.408 63.100 0.257 0.000 0.780 280 P CB -1.189 30.606 31.700 0.159 0.000 0.566 281 H N -2.104 117.101 119.070 0.225 0.000 2.539 281 H HA -0.106 4.453 4.556 0.006 0.000 0.292 281 H C 1.048 176.414 175.328 0.063 0.000 1.069 281 H CA 1.232 57.370 56.048 0.151 0.000 1.244 281 H CB -0.373 29.496 29.762 0.178 0.000 1.365 281 H HN 0.253 nan 8.280 nan 0.000 0.575 282 F N -0.888 119.290 119.950 0.380 0.000 2.781 282 F HA 0.147 4.678 4.527 0.006 0.000 0.322 282 F C 0.354 176.376 175.800 0.370 0.000 1.108 282 F CA -0.475 57.792 58.000 0.445 0.000 1.179 282 F CB 0.265 39.522 39.000 0.428 0.000 1.072 282 F HN 0.096 nan 8.300 nan 0.000 0.545 283 H N 0.613 119.839 119.070 0.260 0.000 2.483 283 H HA 0.277 4.836 4.556 0.006 0.000 0.338 283 H C 0.329 175.695 175.328 0.063 0.000 1.152 283 H CA -0.707 55.428 56.048 0.146 0.000 1.264 283 H CB 0.669 30.505 29.762 0.123 0.000 1.510 283 H HN 0.161 nan 8.280 nan 0.000 0.530 284 E N 1.597 121.455 120.200 -0.569 0.000 2.122 284 E HA -0.251 4.102 4.350 0.006 0.000 0.198 284 E C -0.417 176.085 176.600 -0.164 0.000 1.352 284 E CA 0.461 56.629 56.400 -0.387 0.000 0.705 284 E CB -0.671 28.782 29.700 -0.411 0.000 1.084 284 E HN 0.401 nan 8.360 nan 0.000 0.337 285 K N 0.956 121.279 120.400 -0.129 0.000 2.090 285 K HA 0.408 4.732 4.320 0.006 0.000 0.250 285 K C 0.563 177.171 176.600 0.013 0.000 1.004 285 K CA -0.462 55.822 56.287 -0.004 0.000 0.919 285 K CB 0.915 33.531 32.500 0.194 0.000 1.045 285 K HN -0.081 nan 8.250 nan 0.000 0.471 286 K N 1.172 121.670 120.400 0.163 0.000 2.350 286 K HA 0.348 4.672 4.320 0.006 0.000 0.241 286 K C -0.621 176.196 176.600 0.362 0.000 0.994 286 K CA -0.744 55.677 56.287 0.223 0.000 0.839 286 K CB 2.181 34.758 32.500 0.128 0.000 1.244 286 K HN 0.572 nan 8.250 nan 0.000 0.443 287 Q N 1.020 121.066 119.800 0.410 0.000 2.389 287 Q HA 0.564 4.908 4.340 0.006 0.000 0.277 287 Q C -1.667 174.471 176.000 0.230 0.000 1.082 287 Q CA -0.880 55.144 55.803 0.367 0.000 0.810 287 Q CB 2.107 31.178 28.738 0.556 0.000 1.374 287 Q HN 0.495 nan 8.270 nan 0.000 0.422 288 I N 3.930 124.565 120.570 0.108 0.000 2.466 288 I HA 0.527 4.700 4.170 0.006 0.000 0.289 288 I C -2.686 173.460 176.117 0.049 0.000 1.026 288 I CA -2.334 59.014 61.300 0.081 0.000 1.078 288 I CB 2.048 40.056 38.000 0.013 0.000 1.249 288 I HN 0.557 nan 8.210 nan 0.000 0.429 289 P HA 0.299 nan 4.420 nan 0.000 0.286 289 P C -1.439 175.882 177.300 0.036 0.000 1.293 289 P CA -0.477 62.646 63.100 0.038 0.000 0.770 289 P CB 0.538 32.321 31.700 0.139 0.000 1.206 290 C N 0.349 119.676 119.300 0.045 0.000 2.705 290 C HA 0.493 4.956 4.460 0.006 0.000 0.369 290 C C -1.245 173.842 174.990 0.162 0.000 1.069 290 C CA -0.330 58.731 59.018 0.073 0.000 1.260 290 C CB -0.292 27.456 27.740 0.013 0.000 1.764 290 C HN 0.246 nan 8.230 nan 0.000 0.469 291 V N 6.577 126.580 119.914 0.147 0.000 2.398 291 V HA 0.584 4.707 4.120 0.006 0.000 0.286 291 V C -0.107 176.083 176.094 0.160 0.000 1.026 291 V CA -0.383 62.014 62.300 0.161 0.000 0.868 291 V CB 1.631 33.528 31.823 0.123 0.000 0.982 291 V HN 0.703 nan 8.190 nan 0.000 0.443 292 V N 3.760 123.800 119.914 0.210 0.000 2.409 292 V HA 0.568 4.692 4.120 0.006 0.000 0.291 292 V C 0.092 176.243 176.094 0.095 0.000 1.020 292 V CA -0.254 62.162 62.300 0.194 0.000 0.848 292 V CB 1.694 33.732 31.823 0.358 0.000 0.990 292 V HN 0.869 nan 8.190 nan 0.000 0.430 293 S N 4.809 120.546 115.700 0.062 0.000 2.519 293 S HA 0.684 5.157 4.470 0.006 0.000 0.309 293 S C -0.067 174.557 174.600 0.041 0.000 1.100 293 S CA -0.619 57.597 58.200 0.026 0.000 1.059 293 S CB 1.340 64.560 63.200 0.034 0.000 1.008 293 S HN 0.614 nan 8.310 nan 0.000 0.478 294 M N 4.728 124.351 119.600 0.039 0.000 2.484 294 M HA 0.423 4.906 4.480 0.006 0.000 0.307 294 M C -0.241 176.132 176.300 0.121 0.000 1.149 294 M CA 0.065 55.416 55.300 0.085 0.000 0.972 294 M CB 0.205 32.871 32.600 0.110 0.000 1.400 294 M HN 0.525 nan 8.290 nan 0.000 0.508 295 L N 0.325 121.618 121.223 0.115 0.000 2.483 295 L HA 0.083 4.426 4.340 0.006 0.000 0.275 295 L C 1.237 178.188 176.870 0.135 0.000 1.220 295 L CA 0.428 55.384 54.840 0.194 0.000 0.833 295 L CB 0.371 42.551 42.059 0.201 0.000 1.102 295 L HN 0.417 nan 8.230 nan 0.000 0.490 296 T N -2.888 111.738 114.554 0.119 0.000 3.040 296 T HA 0.270 4.623 4.350 0.006 0.000 0.266 296 T C 0.336 174.913 174.700 -0.205 0.000 1.005 296 T CA -0.350 61.743 62.100 -0.011 0.000 0.906 296 T CB 0.431 69.326 68.868 0.045 0.000 1.082 296 T HN 0.385 nan 8.240 nan 0.000 0.531 297 K N 0.948 121.074 120.400 -0.457 0.000 2.499 297 K HA 0.496 4.820 4.320 0.006 0.000 0.277 297 K C -1.004 175.426 176.600 -0.283 0.000 1.025 297 K CA -0.645 55.330 56.287 -0.520 0.000 0.900 297 K CB 1.804 33.674 32.500 -1.049 0.000 1.494 297 K HN 0.157 nan 8.250 nan 0.000 0.442 298 E N 0.725 120.851 120.200 -0.123 0.000 2.343 298 E HA 0.266 4.619 4.350 0.006 0.000 0.269 298 E C -0.752 175.876 176.600 0.047 0.000 1.047 298 E CA -0.624 55.755 56.400 -0.034 0.000 0.874 298 E CB 0.741 30.459 29.700 0.030 0.000 1.033 298 E HN 0.149 nan 8.360 nan 0.000 0.409 299 L N 3.730 124.903 121.223 -0.085 0.000 2.377 299 L HA 0.341 4.685 4.340 0.006 0.000 0.270 299 L C -1.942 174.647 176.870 -0.469 0.000 0.991 299 L CA -0.432 54.348 54.840 -0.100 0.000 0.851 299 L CB 0.387 42.386 42.059 -0.100 0.000 1.218 299 L HN 0.404 nan 8.230 nan 0.000 0.420 300 Y N 4.294 124.475 120.300 -0.198 0.000 2.387 300 Y HA 0.371 4.924 4.550 0.005 0.000 0.336 300 Y C 0.513 176.252 175.900 -0.268 0.000 1.067 300 Y CA -0.195 57.766 58.100 -0.233 0.000 1.114 300 Y CB 1.339 39.759 38.460 -0.066 0.000 1.208 300 Y HN 0.541 nan 8.280 nan 0.000 0.458 301 F N -0.432 119.610 119.950 0.154 0.000 2.558 301 F HA -0.058 4.473 4.527 0.006 0.000 0.298 301 F C 1.563 177.383 175.800 0.034 0.000 1.119 301 F CA 0.478 58.509 58.000 0.051 0.000 1.451 301 F CB -0.315 38.678 39.000 -0.010 0.000 1.091 301 F HN 0.447 nan 8.300 nan 0.000 0.563 302 S N -1.446 114.382 115.700 0.214 0.000 2.816 302 S HA 0.406 4.879 4.470 0.006 0.000 0.253 302 S C 0.166 174.814 174.600 0.079 0.000 1.055 302 S CA -0.710 57.561 58.200 0.117 0.000 1.032 302 S CB 0.411 63.662 63.200 0.085 0.000 1.270 302 S HN 0.204 nan 8.310 nan 0.000 0.587 303 Q N 0.000 119.820 119.800 0.034 0.000 2.315 303 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 303 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 303 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481