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 2fzu_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITHG MDELYK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 3 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 4 G N 2.440 111.237 108.800 -0.004 0.000 2.442 4 G HA2 -0.316 3.671 3.960 0.044 0.000 0.219 4 G HA3 -0.316 3.671 3.960 0.044 0.000 0.219 4 G C 1.285 176.278 174.900 0.155 0.000 1.141 4 G CA 1.737 46.873 45.100 0.060 0.000 0.763 4 G HN 0.564 nan 8.290 nan 0.000 0.554 5 E N 0.782 121.034 120.200 0.087 0.000 2.209 5 E HA -0.159 4.218 4.350 0.044 0.000 0.196 5 E C 1.897 178.591 176.600 0.156 0.000 0.993 5 E CA 1.278 57.753 56.400 0.125 0.000 0.819 5 E CB -0.392 29.314 29.700 0.011 0.000 0.745 5 E HN 0.581 nan 8.360 nan 0.000 0.477 6 E N 0.742 120.981 120.200 0.065 0.000 2.265 6 E HA -0.108 4.268 4.350 0.044 0.000 0.196 6 E C 1.962 178.548 176.600 -0.022 0.000 0.996 6 E CA 0.799 57.209 56.400 0.017 0.000 0.832 6 E CB -0.100 29.584 29.700 -0.026 0.000 0.756 6 E HN 0.431 nan 8.360 nan 0.000 0.491 7 L N -0.403 120.777 121.223 -0.072 0.000 2.552 7 L HA -0.009 4.358 4.340 0.044 0.000 0.227 7 L C 0.939 177.570 176.870 -0.399 0.000 1.146 7 L CA 0.462 55.104 54.840 -0.330 0.000 0.858 7 L CB 0.059 41.746 42.059 -0.621 0.000 0.969 7 L HN 0.087 nan 8.230 nan 0.000 0.451 8 F N -1.485 118.486 119.950 0.036 0.000 2.698 8 F HA 0.061 4.614 4.527 0.043 0.000 0.304 8 F C 2.112 177.956 175.800 0.073 0.000 1.108 8 F CA 0.024 58.071 58.000 0.078 0.000 1.263 8 F CB 0.002 39.012 39.000 0.016 0.000 1.013 8 F HN -0.024 nan 8.300 nan 0.000 0.532 9 T N -2.694 111.947 114.554 0.145 0.000 3.072 9 T HA 0.283 4.660 4.350 0.044 0.000 0.266 9 T C 1.114 175.876 174.700 0.103 0.000 1.127 9 T CA 0.715 62.875 62.100 0.101 0.000 1.107 9 T CB -0.085 68.815 68.868 0.053 0.000 0.910 9 T HN 0.197 nan 8.240 nan 0.000 0.513 10 G N 0.355 109.226 108.800 0.119 0.000 3.140 10 G HA2 0.561 4.547 3.960 0.044 0.000 0.271 10 G HA3 0.561 4.547 3.960 0.044 0.000 0.271 10 G C -1.143 173.857 174.900 0.167 0.000 1.370 10 G CA -0.816 44.358 45.100 0.124 0.000 1.014 10 G HN 0.187 nan 8.290 nan 0.000 0.541 11 V N 0.182 120.178 119.914 0.137 0.000 2.572 11 V HA 0.329 4.476 4.120 0.044 0.000 0.291 11 V C 0.001 176.166 176.094 0.118 0.000 1.039 11 V CA -0.140 62.235 62.300 0.125 0.000 1.055 11 V CB 0.930 32.797 31.823 0.075 0.000 0.969 11 V HN 0.392 nan 8.190 nan 0.000 0.482 12 V N 7.623 127.630 119.914 0.155 0.000 2.487 12 V HA 0.398 4.545 4.120 0.044 0.000 0.298 12 V C -2.308 173.829 176.094 0.072 0.000 1.028 12 V CA -1.983 60.422 62.300 0.175 0.000 0.860 12 V CB 2.011 34.054 31.823 0.367 0.000 0.991 12 V HN 0.736 nan 8.190 nan 0.000 0.427 13 P HA 0.395 nan 4.420 nan 0.000 0.271 13 P C -0.820 176.469 177.300 -0.019 0.000 1.218 13 P CA 0.039 63.132 63.100 -0.012 0.000 0.780 13 P CB 0.751 32.451 31.700 -0.000 0.000 0.901 14 I N 2.497 123.022 120.570 -0.075 0.000 2.509 14 I HA 0.402 4.599 4.170 0.044 0.000 0.293 14 I C -0.248 175.830 176.117 -0.065 0.000 1.020 14 I CA -0.831 60.428 61.300 -0.067 0.000 1.088 14 I CB 1.672 39.594 38.000 -0.130 0.000 1.267 14 I HN 0.042 nan 8.210 nan 0.000 0.430 15 L N 6.316 127.520 121.223 -0.031 0.000 2.362 15 L HA 0.681 5.048 4.340 0.044 0.000 0.275 15 L C -0.957 175.929 176.870 0.026 0.000 0.998 15 L CA -0.930 53.900 54.840 -0.016 0.000 0.820 15 L CB 2.195 44.250 42.059 -0.006 0.000 1.270 15 L HN 0.240 nan 8.230 nan 0.000 0.415 16 V N 2.111 122.063 119.914 0.063 0.000 2.540 16 V HA 0.514 4.660 4.120 0.044 0.000 0.302 16 V C -0.594 175.589 176.094 0.148 0.000 1.035 16 V CA -0.640 61.747 62.300 0.145 0.000 0.873 16 V CB 2.069 34.078 31.823 0.310 0.000 0.992 16 V HN 0.634 nan 8.190 nan 0.000 0.428 17 E N 4.441 124.710 120.200 0.115 0.000 2.241 17 E HA 0.536 4.912 4.350 0.044 0.000 0.263 17 E C -1.337 175.307 176.600 0.073 0.000 0.882 17 E CA -0.429 56.028 56.400 0.094 0.000 0.769 17 E CB 3.127 32.861 29.700 0.057 0.000 1.185 17 E HN 0.628 nan 8.360 nan 0.000 0.415 18 L N 2.476 123.740 121.223 0.069 0.000 2.385 18 L HA 0.515 4.881 4.340 0.044 0.000 0.273 18 L C -1.264 175.565 176.870 -0.069 0.000 0.990 18 L CA -0.588 54.257 54.840 0.008 0.000 0.821 18 L CB 1.548 43.627 42.059 0.033 0.000 1.279 18 L HN 0.212 nan 8.230 nan 0.000 0.412 19 D N 3.633 123.950 120.400 -0.139 0.000 2.391 19 D HA 0.656 5.322 4.640 0.044 0.000 0.245 19 D C -0.383 175.668 176.300 -0.415 0.000 1.069 19 D CA -0.022 53.832 54.000 -0.243 0.000 0.831 19 D CB 2.234 42.945 40.800 -0.148 0.000 1.204 19 D HN 0.733 nan 8.370 nan 0.000 0.503 20 G N 0.560 108.880 108.800 -0.799 0.000 2.519 20 G HA2 0.501 4.488 3.960 0.044 0.000 0.307 20 G HA3 0.501 4.488 3.960 0.044 0.000 0.307 20 G C -1.469 172.968 174.900 -0.772 0.000 1.266 20 G CA -0.514 43.933 45.100 -1.089 0.000 0.970 20 G HN 0.292 nan 8.290 nan 0.000 0.481 21 D N 0.520 120.712 120.400 -0.347 0.000 2.602 21 D HA 0.390 5.056 4.640 0.044 0.000 0.245 21 D C -1.281 175.065 176.300 0.075 0.000 1.325 21 D CA -0.283 53.675 54.000 -0.070 0.000 0.952 21 D CB 1.913 42.680 40.800 -0.056 0.000 1.317 21 D HN 0.192 nan 8.370 nan 0.000 0.577 22 V N 4.717 124.761 119.914 0.216 0.000 2.376 22 V HA 0.307 4.453 4.120 0.044 0.000 0.287 22 V C 0.396 176.623 176.094 0.221 0.000 1.015 22 V CA -0.781 61.645 62.300 0.210 0.000 0.834 22 V CB 1.151 33.040 31.823 0.110 0.000 1.001 22 V HN 0.689 nan 8.190 nan 0.000 0.428 23 N N 3.911 122.737 118.700 0.210 0.000 2.681 23 N HA -0.230 4.536 4.740 0.044 0.000 0.250 23 N C 1.158 176.647 175.510 -0.034 0.000 1.133 23 N CA 2.059 55.187 53.050 0.129 0.000 0.732 23 N CB -1.011 37.584 38.487 0.181 0.000 1.107 23 N HN 1.459 nan 8.380 nan 0.000 0.559 24 G N -2.286 106.501 108.800 -0.022 0.000 2.194 24 G HA2 -0.294 3.692 3.960 0.044 0.000 0.236 24 G HA3 -0.294 3.692 3.960 0.044 0.000 0.236 24 G C -0.329 174.502 174.900 -0.114 0.000 0.987 24 G CA 0.165 45.211 45.100 -0.091 0.000 0.635 24 G HN 0.610 nan 8.290 nan 0.000 0.520 25 H N 1.723 120.834 119.070 0.069 0.000 2.944 25 H HA 0.337 4.920 4.556 0.044 0.000 0.278 25 H C 0.536 175.965 175.328 0.168 0.000 1.083 25 H CA 0.355 56.456 56.048 0.089 0.000 1.479 25 H CB 0.565 30.362 29.762 0.059 0.000 1.486 25 H HN 0.344 nan 8.280 nan 0.000 0.493 26 K N 3.961 124.493 120.400 0.220 0.000 2.130 26 K HA 0.409 4.755 4.320 0.044 0.000 0.268 26 K C -0.418 176.324 176.600 0.237 0.000 0.983 26 K CA -0.481 55.882 56.287 0.128 0.000 0.893 26 K CB 1.276 33.795 32.500 0.031 0.000 1.066 26 K HN 0.416 nan 8.250 nan 0.000 0.450 27 F N -2.281 117.652 119.950 -0.027 0.000 2.741 27 F HA 0.558 5.101 4.527 0.026 0.000 0.311 27 F C -1.247 174.530 175.800 -0.038 0.000 1.149 27 F CA -0.968 57.007 58.000 -0.041 0.000 0.930 27 F CB 1.325 40.274 39.000 -0.086 0.000 1.312 27 F HN 0.251 nan 8.300 nan 0.000 0.450 28 S N 0.856 116.614 115.700 0.096 0.000 2.548 28 S HA 0.842 5.339 4.470 0.044 0.000 0.286 28 S C -1.480 173.235 174.600 0.192 0.000 1.098 28 S CA -0.780 57.453 58.200 0.055 0.000 0.930 28 S CB 2.114 65.334 63.200 0.033 0.000 1.070 28 S HN 0.659 nan 8.310 nan 0.000 0.480 29 V N 1.985 122.010 119.914 0.185 0.000 2.638 29 V HA 0.635 4.781 4.120 0.044 0.000 0.306 29 V C -0.550 175.697 176.094 0.255 0.000 1.052 29 V CA -0.569 61.899 62.300 0.281 0.000 0.885 29 V CB 2.147 34.171 31.823 0.335 0.000 0.999 29 V HN 0.876 nan 8.190 nan 0.000 0.424 30 S N 2.199 118.065 115.700 0.278 0.000 2.482 30 S HA 0.854 5.351 4.470 0.044 0.000 0.303 30 S C 0.125 174.868 174.600 0.239 0.000 1.091 30 S CA -0.514 57.814 58.200 0.214 0.000 1.057 30 S CB 1.881 65.158 63.200 0.127 0.000 1.031 30 S HN 1.127 nan 8.310 nan 0.000 0.485 31 G N 1.457 110.355 108.800 0.164 0.000 2.524 31 G HA2 0.709 4.696 3.960 0.044 0.000 0.310 31 G HA3 0.709 4.696 3.960 0.044 0.000 0.310 31 G C -1.503 173.283 174.900 -0.190 0.000 1.279 31 G CA -0.673 44.342 45.100 -0.141 0.000 0.974 31 G HN 0.588 nan 8.290 nan 0.000 0.484 32 E N -0.377 119.649 120.200 -0.290 0.000 2.340 32 E HA 0.701 5.078 4.350 0.044 0.000 0.273 32 E C -0.011 176.434 176.600 -0.258 0.000 0.891 32 E CA -0.736 55.541 56.400 -0.204 0.000 0.757 32 E CB 2.711 32.333 29.700 -0.130 0.000 1.231 32 E HN 0.922 nan 8.360 nan 0.000 0.439 33 G N 1.477 110.153 108.800 -0.206 0.000 2.441 33 G HA2 0.318 4.304 3.960 0.044 0.000 0.225 33 G HA3 0.318 4.304 3.960 0.044 0.000 0.225 33 G C -1.648 173.141 174.900 -0.185 0.000 1.200 33 G CA -0.583 44.394 45.100 -0.205 0.000 0.947 33 G HN 0.583 nan 8.290 nan 0.000 0.484 34 E N -1.353 118.715 120.200 -0.221 0.000 2.412 34 E HA 0.626 5.003 4.350 0.044 0.000 0.279 34 E C -0.570 175.807 176.600 -0.371 0.000 0.984 34 E CA -0.888 55.372 56.400 -0.234 0.000 0.788 34 E CB 1.875 31.497 29.700 -0.131 0.000 1.277 34 E HN 1.282 nan 8.360 nan 0.000 0.455 35 G N 0.355 108.848 108.800 -0.511 0.000 2.571 35 G HA2 0.492 4.479 3.960 0.044 0.000 0.304 35 G HA3 0.492 4.479 3.960 0.044 0.000 0.304 35 G C -1.655 173.186 174.900 -0.099 0.000 1.314 35 G CA -0.470 44.202 45.100 -0.714 0.000 0.975 35 G HN 0.431 nan 8.290 nan 0.000 0.485 36 D N 0.967 121.439 120.400 0.120 0.000 2.358 36 D HA 0.440 5.106 4.640 0.044 0.000 0.253 36 D C 1.064 177.578 176.300 0.356 0.000 1.288 36 D CA -0.109 54.077 54.000 0.311 0.000 0.950 36 D CB 1.447 42.446 40.800 0.333 0.000 1.197 36 D HN 0.388 nan 8.370 nan 0.000 0.550 37 A N 2.314 125.403 122.820 0.448 0.000 2.070 37 A HA -0.109 4.238 4.320 0.044 0.000 0.220 37 A C 1.934 179.592 177.584 0.124 0.000 1.159 37 A CA 1.490 53.712 52.037 0.307 0.000 0.656 37 A CB -0.327 18.816 19.000 0.237 0.000 0.800 37 A HN 0.551 nan 8.150 nan 0.000 0.453 38 T N -1.080 113.479 114.554 0.009 0.000 2.778 38 T HA -0.183 4.193 4.350 0.044 0.000 0.269 38 T C 0.922 175.325 174.700 -0.495 0.000 1.050 38 T CA 1.896 63.802 62.100 -0.323 0.000 1.137 38 T CB -0.414 68.116 68.868 -0.565 0.000 0.860 38 T HN 0.708 nan 8.240 nan 0.000 0.468 39 Y N -0.368 120.025 120.300 0.155 0.000 2.531 39 Y HA 0.472 5.047 4.550 0.041 0.000 0.249 39 Y C 1.655 177.691 175.900 0.227 0.000 1.168 39 Y CA -0.706 57.497 58.100 0.172 0.000 1.226 39 Y CB -0.017 38.553 38.460 0.183 0.000 1.177 39 Y HN 0.199 nan 8.280 nan 0.000 0.527 40 G N 1.476 110.432 108.800 0.260 0.000 2.283 40 G HA2 -0.355 3.631 3.960 0.044 0.000 0.280 40 G HA3 -0.355 3.631 3.960 0.044 0.000 0.280 40 G C 0.142 175.162 174.900 0.199 0.000 1.029 40 G CA 0.567 45.804 45.100 0.228 0.000 0.840 40 G HN 0.378 nan 8.290 nan 0.000 0.505 41 K N -0.266 120.224 120.400 0.152 0.000 2.244 41 K HA 0.741 5.087 4.320 0.044 0.000 0.260 41 K C -0.127 176.355 176.600 -0.196 0.000 0.951 41 K CA -0.959 55.253 56.287 -0.126 0.000 0.826 41 K CB 0.765 33.273 32.500 0.014 0.000 1.108 41 K HN 0.156 nan 8.250 nan 0.000 0.433 42 L N 3.088 124.111 121.223 -0.334 0.000 2.365 42 L HA 0.492 4.859 4.340 0.044 0.000 0.273 42 L C -0.577 176.116 176.870 -0.295 0.000 1.000 42 L CA -0.911 53.744 54.840 -0.308 0.000 0.819 42 L CB 2.253 44.171 42.059 -0.235 0.000 1.284 42 L HN 0.756 nan 8.230 nan 0.000 0.418 43 T N 1.265 115.666 114.554 -0.255 0.000 2.890 43 T HA 0.787 5.164 4.350 0.044 0.000 0.295 43 T C -0.761 173.804 174.700 -0.224 0.000 0.993 43 T CA -0.603 61.373 62.100 -0.208 0.000 0.979 43 T CB 1.053 69.820 68.868 -0.169 0.000 0.967 43 T HN 0.342 nan 8.240 nan 0.000 0.441 44 L N 2.002 123.084 121.223 -0.234 0.000 2.434 44 L HA 0.662 5.029 4.340 0.044 0.000 0.260 44 L C -0.533 176.090 176.870 -0.412 0.000 0.983 44 L CA -1.025 53.579 54.840 -0.393 0.000 0.820 44 L CB 2.883 44.619 42.059 -0.538 0.000 1.361 44 L HN 0.617 nan 8.230 nan 0.000 0.410 45 K N 2.020 122.131 120.400 -0.482 0.000 2.323 45 K HA 0.638 4.984 4.320 0.044 0.000 0.259 45 K C -1.717 174.602 176.600 -0.470 0.000 0.947 45 K CA -0.378 55.706 56.287 -0.338 0.000 0.819 45 K CB 1.087 33.485 32.500 -0.171 0.000 1.109 45 K HN 0.316 nan 8.250 nan 0.000 0.429 46 F N 4.566 124.476 119.950 -0.067 0.000 2.480 46 F HA 0.515 5.130 4.527 0.146 0.000 0.329 46 F C 0.070 175.891 175.800 0.034 0.000 1.091 46 F CA -0.875 57.126 58.000 0.001 0.000 0.972 46 F CB 1.399 40.410 39.000 0.018 0.000 1.150 46 F HN 0.224 nan 8.300 nan 0.000 0.467 47 I N 2.281 123.069 120.570 0.362 0.000 2.465 47 I HA 0.248 4.444 4.170 0.044 0.000 0.291 47 I C -0.862 175.540 176.117 0.475 0.000 1.014 47 I CA -0.787 60.727 61.300 0.357 0.000 1.093 47 I CB 1.879 39.992 38.000 0.188 0.000 1.267 47 I HN 0.580 nan 8.210 nan 0.000 0.431 48 C N 5.169 124.783 119.300 0.524 0.000 2.442 48 C HA 0.207 4.694 4.460 0.044 0.000 0.362 48 C C 1.799 176.919 174.990 0.216 0.000 1.242 48 C CA -0.080 59.134 59.018 0.328 0.000 1.741 48 C CB -0.729 27.137 27.740 0.209 0.000 2.378 48 C HN 0.970 nan 8.230 nan 0.000 0.549 49 T N 0.788 115.450 114.554 0.179 0.000 3.100 49 T HA -0.045 4.332 4.350 0.044 0.000 0.253 49 T C 1.235 175.994 174.700 0.098 0.000 1.118 49 T CA 1.160 63.336 62.100 0.126 0.000 1.058 49 T CB -0.328 68.604 68.868 0.107 0.000 0.953 49 T HN 0.838 nan 8.240 nan 0.000 0.515 50 T N -2.446 112.173 114.554 0.107 0.000 3.040 50 T HA 0.624 5.000 4.350 0.044 0.000 0.250 50 T C 1.253 175.995 174.700 0.070 0.000 1.058 50 T CA 0.234 62.385 62.100 0.086 0.000 0.988 50 T CB 0.324 69.254 68.868 0.104 0.000 0.993 50 T HN 0.779 nan 8.240 nan 0.000 0.519 51 G N 1.335 110.177 108.800 0.069 0.000 2.217 51 G HA2 0.068 4.054 3.960 0.044 0.000 0.126 51 G HA3 0.068 4.054 3.960 0.044 0.000 0.126 51 G C -1.483 173.437 174.900 0.033 0.000 1.293 51 G CA -0.614 44.513 45.100 0.046 0.000 1.219 51 G HN 0.446 nan 8.290 nan 0.000 0.477 52 K N 0.611 121.004 120.400 -0.011 0.000 2.298 52 K HA 0.509 4.856 4.320 0.044 0.000 0.280 52 K C -0.291 176.221 176.600 -0.147 0.000 1.032 52 K CA -0.598 55.651 56.287 -0.063 0.000 0.958 52 K CB 1.045 33.487 32.500 -0.096 0.000 0.978 52 K HN 0.458 nan 8.250 nan 0.000 0.472 53 L N 7.609 128.687 121.223 -0.242 0.000 2.410 53 L HA 0.137 4.504 4.340 0.044 0.000 0.273 53 L C -1.664 174.933 176.870 -0.456 0.000 1.144 53 L CA -1.014 53.522 54.840 -0.506 0.000 0.863 53 L CB 0.917 42.474 42.059 -0.837 0.000 1.140 53 L HN 0.629 nan 8.230 nan 0.000 0.463 54 P HA 0.017 nan 4.420 nan 0.000 0.249 54 P C -0.399 176.636 177.300 -0.441 0.000 1.229 54 P CA 0.420 63.257 63.100 -0.439 0.000 0.788 54 P CB 0.131 31.532 31.700 -0.498 0.000 1.072 55 V N -4.941 114.630 119.914 -0.572 0.000 3.074 55 V HA 0.714 4.860 4.120 0.044 0.000 0.314 55 V C -3.196 172.621 176.094 -0.460 0.000 1.117 55 V CA -3.381 58.555 62.300 -0.608 0.000 1.014 55 V CB 1.428 32.923 31.823 -0.546 0.000 1.057 55 V HN -0.342 nan 8.190 nan 0.000 0.438 56 P HA 0.227 nan 4.420 nan 0.000 0.271 56 P C -0.166 177.083 177.300 -0.085 0.000 1.216 56 P CA 0.160 63.178 63.100 -0.137 0.000 0.776 56 P CB 0.440 32.072 31.700 -0.114 0.000 0.881 57 W N 4.151 125.484 121.300 0.056 0.000 2.321 57 W HA -0.148 4.500 4.660 -0.020 0.000 0.306 57 W C -0.668 175.893 176.519 0.071 0.000 1.217 57 W CA 1.529 58.916 57.345 0.071 0.000 1.257 57 W CB -2.427 27.150 29.460 0.195 0.000 1.145 57 W HN 0.551 nan 8.180 nan 0.000 0.509 58 P HA -0.189 nan 4.420 nan 0.000 0.219 58 P C 1.597 179.127 177.300 0.383 0.000 1.146 58 P CA 2.676 65.991 63.100 0.359 0.000 0.808 58 P CB -0.532 31.379 31.700 0.352 0.000 0.779 59 T N -3.686 110.964 114.554 0.161 0.000 3.007 59 T HA -0.032 4.345 4.350 0.044 0.000 0.270 59 T C 1.462 176.437 174.700 0.459 0.000 1.107 59 T CA 0.844 63.111 62.100 0.278 0.000 1.118 59 T CB -0.961 67.978 68.868 0.117 0.000 0.889 59 T HN 0.085 nan 8.240 nan 0.000 0.506 60 L N 0.259 121.658 121.223 0.293 0.000 2.585 60 L HA 0.248 4.614 4.340 0.044 0.000 0.226 60 L C 2.478 179.440 176.870 0.153 0.000 1.113 60 L CA -0.125 54.845 54.840 0.217 0.000 0.876 60 L CB -0.111 41.997 42.059 0.082 0.000 1.072 60 L HN 0.120 nan 8.230 nan 0.000 0.468 61 V N 0.628 120.638 119.914 0.159 0.000 2.287 61 V HA -0.318 3.829 4.120 0.044 0.000 0.248 61 V C 2.791 178.916 176.094 0.051 0.000 1.053 61 V CA 2.744 65.026 62.300 -0.030 0.000 1.027 61 V CB -0.914 30.724 31.823 -0.309 0.000 0.646 61 V HN 0.672 nan 8.190 nan 0.000 0.447 62 T N -3.285 111.406 114.554 0.228 0.000 2.867 62 T HA -0.185 4.192 4.350 0.044 0.000 0.268 62 T C 1.734 176.578 174.700 0.240 0.000 1.057 62 T CA 1.901 64.157 62.100 0.260 0.000 1.136 62 T CB -0.579 68.553 68.868 0.440 0.000 0.874 62 T HN 0.463 nan 8.240 nan 0.000 0.466 63 T N 1.860 116.553 114.554 0.232 0.000 2.812 63 T HA 0.276 4.653 4.350 0.044 0.000 0.264 63 T C 0.981 175.753 174.700 0.120 0.000 1.042 63 T CA 0.383 62.591 62.100 0.181 0.000 1.140 63 T CB -0.350 68.617 68.868 0.165 0.000 0.870 63 T HN 0.302 nan 8.240 nan 0.000 0.445 69 Q N 0.382 120.119 119.800 -0.104 0.000 2.500 69 Q HA -0.076 4.290 4.340 0.044 0.000 0.213 69 Q C 2.126 177.805 176.000 -0.536 0.000 0.974 69 Q CA 1.685 57.196 55.803 -0.488 0.000 0.918 69 Q CB -0.047 28.034 28.738 -1.095 0.000 0.980 69 Q HN 1.127 nan 8.270 nan 0.000 0.505 70 C N -1.381 117.750 119.300 -0.282 0.000 2.422 70 C HA -0.046 4.441 4.460 0.044 0.000 0.286 70 C C 1.646 176.215 174.990 -0.703 0.000 1.412 70 C CA -0.173 58.575 59.018 -0.450 0.000 1.786 70 C CB -1.354 26.076 27.740 -0.518 0.000 1.835 70 C HN 0.267 nan 8.230 nan 0.000 0.533 71 F N 2.043 121.908 119.950 -0.142 0.000 2.765 71 F HA 0.221 4.770 4.527 0.037 0.000 0.302 71 F C 1.589 177.376 175.800 -0.022 0.000 1.111 71 F CA -0.042 57.934 58.000 -0.040 0.000 1.359 71 F CB -0.512 38.508 39.000 0.032 0.000 1.097 71 F HN 0.033 nan 8.300 nan 0.000 0.577 72 S N 0.878 116.616 115.700 0.064 0.000 2.568 72 S HA 0.047 4.543 4.470 0.044 0.000 0.282 72 S C 0.580 175.257 174.600 0.128 0.000 1.338 72 S CA -0.513 57.735 58.200 0.079 0.000 1.045 72 S CB 0.472 63.715 63.200 0.072 0.000 0.873 72 S HN 0.260 nan 8.310 nan 0.000 0.516 73 R N 2.032 122.573 120.500 0.069 0.000 2.242 73 R HA 0.148 4.515 4.340 0.044 0.000 0.334 73 R C -1.488 174.798 176.300 -0.023 0.000 1.071 73 R CA -0.161 55.974 56.100 0.058 0.000 0.922 73 R CB 0.054 30.382 30.300 0.048 0.000 1.023 73 R HN 0.558 nan 8.270 nan 0.000 0.458 74 Y N 6.307 126.586 120.300 -0.036 0.000 2.425 74 Y HA 0.256 4.831 4.550 0.041 0.000 0.347 74 Y C -1.648 174.195 175.900 -0.095 0.000 0.976 74 Y CA -2.249 55.810 58.100 -0.068 0.000 1.190 74 Y CB 0.975 39.397 38.460 -0.064 0.000 1.136 74 Y HN 0.580 nan 8.280 nan 0.000 0.517 75 P HA -0.084 nan 4.420 nan 0.000 0.266 75 P C 0.553 177.802 177.300 -0.085 0.000 1.193 75 P CA 0.275 63.325 63.100 -0.083 0.000 0.770 75 P CB 0.855 32.458 31.700 -0.162 0.000 0.836 76 D N 1.260 121.660 120.400 0.000 0.000 2.133 76 D HA -0.268 4.399 4.640 0.044 0.000 0.195 76 D C 1.544 177.855 176.300 0.018 0.000 0.997 76 D CA 1.367 55.378 54.000 0.018 0.000 0.840 76 D CB -0.212 40.616 40.800 0.047 0.000 0.947 76 D HN 0.582 nan 8.370 nan 0.000 0.452 77 H N -0.598 118.489 119.070 0.028 0.000 2.545 77 H HA -0.013 4.570 4.556 0.045 0.000 0.282 77 H C 1.078 176.468 175.328 0.103 0.000 1.020 77 H CA 0.693 56.767 56.048 0.042 0.000 1.243 77 H CB -0.303 29.464 29.762 0.010 0.000 1.377 77 H HN 0.337 nan 8.280 nan 0.000 0.581 78 M N 1.362 120.792 119.600 -0.283 0.000 2.412 78 M HA 0.116 4.623 4.480 0.044 0.000 0.315 78 M C 1.804 178.162 176.300 0.097 0.000 1.092 78 M CA -0.148 55.143 55.300 -0.014 0.000 0.974 78 M CB 0.648 33.173 32.600 -0.126 0.000 1.437 78 M HN 0.176 nan 8.290 nan 0.000 0.524 79 K N 0.964 121.364 120.400 -0.001 0.000 2.211 79 K HA -0.183 4.164 4.320 0.044 0.000 0.204 79 K C 1.611 178.121 176.600 -0.150 0.000 1.047 79 K CA 1.318 57.575 56.287 -0.050 0.000 0.935 79 K CB -0.336 32.138 32.500 -0.044 0.000 0.728 79 K HN 0.420 nan 8.250 nan 0.000 0.452 80 Q N 0.619 120.293 119.800 -0.210 0.000 2.482 80 Q HA -0.108 4.258 4.340 0.044 0.000 0.209 80 Q C 0.435 176.131 176.000 -0.507 0.000 0.961 80 Q CA 1.062 56.657 55.803 -0.345 0.000 0.945 80 Q CB -0.180 28.338 28.738 -0.366 0.000 1.012 80 Q HN 0.603 nan 8.270 nan 0.000 0.515 81 H N 0.164 119.149 119.070 -0.143 0.000 2.594 81 H HA 0.183 4.765 4.556 0.043 0.000 0.279 81 H C -0.436 174.704 175.328 -0.315 0.000 1.042 81 H CA -0.154 55.795 56.048 -0.166 0.000 1.177 81 H CB 0.679 30.305 29.762 -0.226 0.000 1.524 81 H HN 0.222 nan 8.280 nan 0.000 0.537 82 D N 0.976 121.090 120.400 -0.478 0.000 2.522 82 D HA -0.048 4.619 4.640 0.044 0.000 0.218 82 D C 1.056 177.121 176.300 -0.392 0.000 1.149 82 D CA -0.518 52.972 54.000 -0.850 0.000 0.981 82 D CB -0.378 39.809 40.800 -1.021 0.000 1.041 82 D HN 0.069 nan 8.370 nan 0.000 0.518 83 F N 3.211 122.897 119.950 -0.439 0.000 2.095 83 F HA -0.202 4.348 4.527 0.039 0.000 0.298 83 F C 1.222 176.824 175.800 -0.331 0.000 1.104 83 F CA 1.542 59.291 58.000 -0.418 0.000 1.232 83 F CB -0.269 38.381 39.000 -0.583 0.000 0.987 83 F HN 0.212 nan 8.300 nan 0.000 0.475 84 F N 1.052 120.852 119.950 -0.251 0.000 2.095 84 F HA -0.173 4.389 4.527 0.058 0.000 0.298 84 F C 2.401 178.057 175.800 -0.240 0.000 1.104 84 F CA 1.896 59.755 58.000 -0.236 0.000 1.232 84 F CB -1.060 37.912 39.000 -0.046 0.000 0.987 84 F HN -0.121 nan 8.300 nan 0.000 0.475 85 K N 0.166 120.470 120.400 -0.159 0.000 2.155 85 K HA -0.102 4.244 4.320 0.044 0.000 0.203 85 K C 2.255 178.797 176.600 -0.097 0.000 1.052 85 K CA 1.411 57.579 56.287 -0.198 0.000 0.948 85 K CB -0.410 31.904 32.500 -0.309 0.000 0.728 85 K HN 0.322 nan 8.250 nan 0.000 0.448 86 S N 0.861 116.428 115.700 -0.220 0.000 2.447 86 S HA -0.065 4.431 4.470 0.044 0.000 0.233 86 S C 2.061 176.547 174.600 -0.190 0.000 1.006 86 S CA 0.882 58.966 58.200 -0.193 0.000 0.957 86 S CB -0.095 62.971 63.200 -0.224 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.507 87 A N 0.987 123.635 122.820 -0.286 0.000 2.208 87 A HA 0.393 4.739 4.320 0.044 0.000 0.209 87 A C 0.985 178.567 177.584 -0.004 0.000 1.161 87 A CA 0.194 52.123 52.037 -0.181 0.000 0.782 87 A CB -0.331 18.528 19.000 -0.235 0.000 0.816 87 A HN 0.492 nan 8.150 nan 0.000 0.477 88 M N -0.044 119.595 119.600 0.065 0.000 2.288 88 M HA 0.244 4.751 4.480 0.044 0.000 0.334 88 M C -1.741 174.601 176.300 0.070 0.000 1.150 88 M CA -2.467 52.935 55.300 0.171 0.000 1.118 88 M CB 0.429 33.285 32.600 0.427 0.000 1.501 88 M HN -0.040 nan 8.290 nan 0.000 0.462 89 P HA 0.039 nan 4.420 nan 0.000 0.245 89 P C 0.404 177.787 177.300 0.139 0.000 1.203 89 P CA 0.828 64.005 63.100 0.130 0.000 0.792 89 P CB 0.337 32.002 31.700 -0.058 0.000 0.997 90 E N 0.458 120.697 120.200 0.066 0.000 2.153 90 E HA 0.150 4.527 4.350 0.044 0.000 0.194 90 E C 1.400 178.025 176.600 0.041 0.000 0.988 90 E CA 1.245 57.676 56.400 0.050 0.000 0.811 90 E CB -0.720 29.001 29.700 0.035 0.000 0.746 90 E HN 0.339 nan 8.360 nan 0.000 0.466 91 G N -0.636 108.184 108.800 0.033 0.000 2.582 91 G HA2 -0.071 3.915 3.960 0.044 0.000 0.222 91 G HA3 -0.071 3.915 3.960 0.044 0.000 0.222 91 G C -1.151 173.772 174.900 0.039 0.000 1.311 91 G CA -0.535 44.531 45.100 -0.057 0.000 0.915 91 G HN 0.261 nan 8.290 nan 0.000 0.528 92 Y N -3.161 117.202 120.300 0.105 0.000 2.588 92 Y HA 0.753 5.324 4.550 0.035 0.000 0.343 92 Y C -0.159 175.826 175.900 0.141 0.000 1.065 92 Y CA -1.613 56.580 58.100 0.156 0.000 1.038 92 Y CB 1.104 39.728 38.460 0.273 0.000 1.297 92 Y HN 0.721 nan 8.280 nan 0.000 0.467 93 V N 2.732 122.861 119.914 0.358 0.000 2.465 93 V HA 0.362 4.508 4.120 0.044 0.000 0.279 93 V C -0.439 175.844 176.094 0.314 0.000 1.045 93 V CA -0.462 61.993 62.300 0.258 0.000 0.938 93 V CB 1.211 33.127 31.823 0.154 0.000 0.986 93 V HN 0.843 nan 8.190 nan 0.000 0.467 94 Q N 3.729 123.705 119.800 0.292 0.000 2.333 94 Q HA 0.514 4.880 4.340 0.044 0.000 0.268 94 Q C -0.961 175.121 176.000 0.136 0.000 1.007 94 Q CA -0.509 55.435 55.803 0.235 0.000 0.810 94 Q CB 1.734 30.669 28.738 0.328 0.000 1.264 94 Q HN 0.807 nan 8.270 nan 0.000 0.452 95 E N 3.076 123.315 120.200 0.066 0.000 2.238 95 E HA 0.554 4.930 4.350 0.044 0.000 0.267 95 E C -1.069 175.523 176.600 -0.013 0.000 0.887 95 E CA -0.803 55.613 56.400 0.026 0.000 0.769 95 E CB 2.010 31.706 29.700 -0.007 0.000 1.187 95 E HN 0.423 nan 8.360 nan 0.000 0.416 96 R N 1.036 121.542 120.500 0.010 0.000 2.771 96 R HA 0.501 4.868 4.340 0.044 0.000 0.274 96 R C -1.098 175.201 176.300 -0.001 0.000 0.987 96 R CA -0.846 55.249 56.100 -0.010 0.000 0.908 96 R CB 2.413 32.744 30.300 0.051 0.000 1.213 96 R HN 0.392 nan 8.270 nan 0.000 0.468 97 T N 2.801 117.344 114.554 -0.019 0.000 2.786 97 T HA 0.513 4.889 4.350 0.044 0.000 0.283 97 T C -0.073 174.542 174.700 -0.142 0.000 0.992 97 T CA -0.457 61.637 62.100 -0.010 0.000 0.954 97 T CB 0.791 69.688 68.868 0.048 0.000 0.934 97 T HN 0.315 nan 8.240 nan 0.000 0.440 98 I N 2.690 123.142 120.570 -0.198 0.000 2.382 98 I HA 0.321 4.517 4.170 0.044 0.000 0.286 98 I C 0.021 175.880 176.117 -0.429 0.000 1.002 98 I CA -0.594 60.393 61.300 -0.522 0.000 1.135 98 I CB 1.643 39.256 38.000 -0.645 0.000 1.288 98 I HN 0.481 nan 8.210 nan 0.000 0.448 99 S N 6.365 121.803 115.700 -0.437 0.000 2.461 99 S HA 0.487 4.983 4.470 0.044 0.000 0.322 99 S C -0.412 173.987 174.600 -0.335 0.000 1.063 99 S CA -0.481 57.554 58.200 -0.275 0.000 1.120 99 S CB 0.155 63.252 63.200 -0.172 0.000 0.968 99 S HN 0.255 nan 8.310 nan 0.000 0.467 100 F N 3.043 122.905 119.950 -0.148 0.000 2.445 100 F HA 0.255 4.792 4.527 0.016 0.000 0.359 100 F C 0.990 176.744 175.800 -0.078 0.000 1.101 100 F CA -0.582 57.372 58.000 -0.078 0.000 1.177 100 F CB 0.554 39.538 39.000 -0.026 0.000 1.110 100 F HN 0.375 nan 8.300 nan 0.000 0.522 101 K N 3.891 124.341 120.400 0.083 0.000 2.484 101 K HA -0.087 4.259 4.320 0.044 0.000 0.280 101 K C 0.021 176.650 176.600 0.048 0.000 1.013 101 K CA 0.358 56.667 56.287 0.036 0.000 1.029 101 K CB 0.194 32.712 32.500 0.029 0.000 0.902 101 K HN 0.736 nan 8.250 nan 0.000 0.481 102 D N 1.606 122.011 120.400 0.009 0.000 3.041 102 D HA -0.196 4.470 4.640 0.044 0.000 0.220 102 D C -0.499 175.795 176.300 -0.010 0.000 1.157 102 D CA 1.451 55.450 54.000 -0.000 0.000 0.876 102 D CB -0.599 40.208 40.800 0.012 0.000 1.107 102 D HN 0.732 nan 8.370 nan 0.000 0.422 103 D N -2.175 118.206 120.400 -0.031 0.000 3.057 103 D HA 0.555 5.222 4.640 0.044 0.000 0.328 103 D C 0.666 176.789 176.300 -0.295 0.000 1.317 103 D CA 0.256 54.197 54.000 -0.099 0.000 0.973 103 D CB 0.527 41.330 40.800 0.004 0.000 1.424 103 D HN 0.003 nan 8.370 nan 0.000 0.569 104 G N -0.366 107.948 108.800 -0.811 0.000 2.516 104 G HA2 0.446 4.432 3.960 0.044 0.000 0.276 104 G HA3 0.446 4.432 3.960 0.044 0.000 0.276 104 G C -0.292 174.091 174.900 -0.861 0.000 1.390 104 G CA -0.306 43.991 45.100 -1.338 0.000 1.050 104 G HN 0.615 nan 8.290 nan 0.000 0.519 105 N N -2.074 116.293 118.700 -0.555 0.000 2.284 105 N HA 0.294 5.061 4.740 0.044 0.000 0.289 105 N C -1.967 173.795 175.510 0.419 0.000 1.179 105 N CA -0.652 52.409 53.050 0.018 0.000 0.774 105 N CB 1.876 40.345 38.487 -0.029 0.000 1.548 105 N HN 0.281 nan 8.380 nan 0.000 0.473 106 Y N 0.307 120.816 120.300 0.349 0.000 2.361 106 Y HA 0.443 4.998 4.550 0.008 0.000 0.332 106 Y C 0.341 176.308 175.900 0.112 0.000 1.101 106 Y CA -0.836 57.425 58.100 0.268 0.000 1.137 106 Y CB 1.399 40.035 38.460 0.293 0.000 1.207 106 Y HN 0.280 nan 8.280 nan 0.000 0.463 107 K N 1.915 122.463 120.400 0.245 0.000 2.292 107 K HA 0.582 4.928 4.320 0.044 0.000 0.257 107 K C -0.614 176.044 176.600 0.098 0.000 0.940 107 K CA -0.692 55.674 56.287 0.131 0.000 0.811 107 K CB 1.967 34.523 32.500 0.093 0.000 1.120 107 K HN 0.769 nan 8.250 nan 0.000 0.428 108 T N -0.155 114.447 114.554 0.080 0.000 2.893 108 T HA 0.520 4.897 4.350 0.044 0.000 0.291 108 T C -0.647 174.086 174.700 0.056 0.000 1.028 108 T CA -1.020 61.118 62.100 0.063 0.000 0.995 108 T CB 2.046 70.966 68.868 0.087 0.000 1.051 108 T HN 0.576 nan 8.240 nan 0.000 0.470 109 R N 1.145 121.673 120.500 0.047 0.000 2.532 109 R HA 0.726 5.093 4.340 0.044 0.000 0.297 109 R C -1.548 174.789 176.300 0.062 0.000 0.984 109 R CA -0.638 55.494 56.100 0.054 0.000 0.884 109 R CB 1.594 31.918 30.300 0.040 0.000 1.182 109 R HN 1.020 nan 8.270 nan 0.000 0.442 110 A N 3.626 126.500 122.820 0.090 0.000 2.435 110 A HA 0.501 4.848 4.320 0.044 0.000 0.304 110 A C -1.280 176.363 177.584 0.099 0.000 1.064 110 A CA -0.755 51.338 52.037 0.093 0.000 0.727 110 A CB 1.755 20.829 19.000 0.123 0.000 1.284 110 A HN 0.776 nan 8.150 nan 0.000 0.415 111 E N 0.726 120.962 120.200 0.060 0.000 2.158 111 E HA 0.526 4.902 4.350 0.044 0.000 0.271 111 E C -1.383 175.199 176.600 -0.030 0.000 0.911 111 E CA -0.651 55.767 56.400 0.030 0.000 0.767 111 E CB 2.230 31.943 29.700 0.022 0.000 1.120 111 E HN 0.342 nan 8.360 nan 0.000 0.405 112 V N 4.528 124.355 119.914 -0.145 0.000 2.407 112 V HA 0.433 4.579 4.120 0.044 0.000 0.291 112 V C -0.277 175.615 176.094 -0.338 0.000 1.018 112 V CA -0.621 61.513 62.300 -0.276 0.000 0.842 112 V CB 0.982 32.524 31.823 -0.469 0.000 0.996 112 V HN 0.689 nan 8.190 nan 0.000 0.426 113 K N 3.239 123.516 120.400 -0.206 0.000 2.615 113 K HA 0.617 4.964 4.320 0.044 0.000 0.291 113 K C -1.566 174.961 176.600 -0.122 0.000 1.017 113 K CA -0.942 55.275 56.287 -0.116 0.000 0.882 113 K CB 1.503 33.985 32.500 -0.031 0.000 1.522 113 K HN 0.192 nan 8.250 nan 0.000 0.412 114 F N 1.453 121.379 119.950 -0.040 0.000 2.399 114 F HA 0.231 4.789 4.527 0.052 0.000 0.342 114 F C 0.346 176.131 175.800 -0.026 0.000 1.106 114 F CA 0.121 58.100 58.000 -0.035 0.000 1.196 114 F CB 1.077 40.041 39.000 -0.060 0.000 1.163 114 F HN 0.304 nan 8.300 nan 0.000 0.547 115 E N 2.834 123.122 120.200 0.147 0.000 2.207 115 E HA 0.381 4.757 4.350 0.044 0.000 0.250 115 E C 0.649 177.313 176.600 0.107 0.000 0.890 115 E CA -0.032 56.423 56.400 0.092 0.000 0.749 115 E CB 1.179 30.905 29.700 0.044 0.000 1.193 115 E HN 0.816 nan 8.360 nan 0.000 0.423 116 G N 4.551 113.405 108.800 0.091 0.000 2.583 116 G HA2 -0.328 3.658 3.960 0.044 0.000 0.292 116 G HA3 -0.328 3.658 3.960 0.044 0.000 0.292 116 G C 0.301 175.271 174.900 0.117 0.000 1.203 116 G CA 0.274 45.414 45.100 0.067 0.000 0.987 116 G HN 0.529 nan 8.290 nan 0.000 0.554 117 D N 1.372 121.833 120.400 0.103 0.000 2.325 117 D HA 0.267 4.933 4.640 0.044 0.000 0.225 117 D C 0.794 177.256 176.300 0.269 0.000 1.096 117 D CA 0.913 54.999 54.000 0.143 0.000 0.844 117 D CB 0.191 41.020 40.800 0.048 0.000 0.925 117 D HN 0.322 nan 8.370 nan 0.000 0.513 118 T N 1.330 116.015 114.554 0.219 0.000 2.824 118 T HA 0.242 4.619 4.350 0.044 0.000 0.280 118 T C -0.080 174.573 174.700 -0.079 0.000 0.995 118 T CA -0.629 61.526 62.100 0.090 0.000 1.009 118 T CB 2.121 71.012 68.868 0.038 0.000 0.955 118 T HN -0.082 nan 8.240 nan 0.000 0.452 119 L N 5.130 126.190 121.223 -0.271 0.000 2.278 119 L HA 0.508 4.874 4.340 0.044 0.000 0.287 119 L C -0.903 175.868 176.870 -0.164 0.000 1.072 119 L CA -0.190 54.358 54.840 -0.487 0.000 0.819 119 L CB 0.468 42.304 42.059 -0.372 0.000 1.176 119 L HN 0.399 nan 8.230 nan 0.000 0.435 120 V N 5.369 125.189 119.914 -0.157 0.000 2.513 120 V HA 0.396 4.542 4.120 0.044 0.000 0.299 120 V C -0.093 175.976 176.094 -0.042 0.000 1.035 120 V CA -0.855 61.409 62.300 -0.059 0.000 0.889 120 V CB 1.933 33.733 31.823 -0.039 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.440 121 N N 4.103 122.812 118.700 0.014 0.000 2.524 121 N HA 0.380 5.147 4.740 0.044 0.000 0.261 121 N C -0.681 174.861 175.510 0.054 0.000 0.998 121 N CA -0.477 52.598 53.050 0.041 0.000 0.915 121 N CB 1.005 39.547 38.487 0.093 0.000 1.187 121 N HN 0.591 nan 8.380 nan 0.000 0.507 122 R N 3.387 123.909 120.500 0.038 0.000 2.295 122 R HA 0.552 4.918 4.340 0.044 0.000 0.324 122 R C -0.577 175.747 176.300 0.040 0.000 0.968 122 R CA -0.619 55.502 56.100 0.037 0.000 0.837 122 R CB 1.108 31.421 30.300 0.022 0.000 1.133 122 R HN 0.514 nan 8.270 nan 0.000 0.450 123 I N 1.546 122.137 120.570 0.035 0.000 2.545 123 I HA 0.276 4.472 4.170 0.044 0.000 0.292 123 I C -0.371 175.739 176.117 -0.012 0.000 1.040 123 I CA -0.632 60.684 61.300 0.027 0.000 1.068 123 I CB 2.458 40.482 38.000 0.040 0.000 1.251 123 I HN 0.382 nan 8.210 nan 0.000 0.424 124 E N 5.734 125.924 120.200 -0.017 0.000 2.158 124 E HA 0.625 5.002 4.350 0.044 0.000 0.271 124 E C -1.275 175.291 176.600 -0.057 0.000 0.911 124 E CA -0.741 55.627 56.400 -0.053 0.000 0.767 124 E CB 2.860 32.539 29.700 -0.034 0.000 1.120 124 E HN 0.404 nan 8.360 nan 0.000 0.405 125 L N 3.074 124.225 121.223 -0.121 0.000 2.362 125 L HA 0.523 4.890 4.340 0.044 0.000 0.275 125 L C -1.252 175.541 176.870 -0.129 0.000 0.998 125 L CA -0.612 54.151 54.840 -0.129 0.000 0.820 125 L CB 1.122 43.057 42.059 -0.206 0.000 1.270 125 L HN 0.378 nan 8.230 nan 0.000 0.415 126 K N 3.609 123.988 120.400 -0.035 0.000 2.463 126 K HA 0.678 5.025 4.320 0.044 0.000 0.255 126 K C -0.825 175.864 176.600 0.150 0.000 0.942 126 K CA -0.538 55.764 56.287 0.026 0.000 0.814 126 K CB 1.797 34.321 32.500 0.041 0.000 1.122 126 K HN 0.759 nan 8.250 nan 0.000 0.425 127 G N 4.731 113.663 108.800 0.220 0.000 2.461 127 G HA2 0.658 4.645 3.960 0.044 0.000 0.323 127 G HA3 0.658 4.645 3.960 0.044 0.000 0.323 127 G C -0.737 174.434 174.900 0.451 0.000 1.229 127 G CA -0.801 44.625 45.100 0.543 0.000 0.941 127 G HN 0.700 nan 8.290 nan 0.000 0.477 128 I N -1.366 119.444 120.570 0.399 0.000 2.969 128 I HA 0.645 4.841 4.170 0.044 0.000 0.307 128 I C -0.522 175.598 176.117 0.004 0.000 1.149 128 I CA -1.006 60.418 61.300 0.206 0.000 1.008 128 I CB 2.678 40.739 38.000 0.101 0.000 1.232 128 I HN 0.459 nan 8.210 nan 0.000 0.435 129 D N 1.772 122.180 120.400 0.014 0.000 2.907 129 D HA -0.189 4.478 4.640 0.044 0.000 0.226 129 D C -0.611 175.563 176.300 -0.210 0.000 1.141 129 D CA 1.067 55.014 54.000 -0.089 0.000 0.779 129 D CB -1.063 39.661 40.800 -0.126 0.000 1.095 129 D HN 0.441 nan 8.370 nan 0.000 0.430 130 F N 0.892 120.853 119.950 0.019 0.000 2.429 130 F HA 0.190 4.743 4.527 0.043 0.000 0.348 130 F C 1.675 177.468 175.800 -0.013 0.000 1.109 130 F CA -0.015 57.975 58.000 -0.017 0.000 1.232 130 F CB 0.660 39.640 39.000 -0.034 0.000 1.157 130 F HN -0.401 nan 8.300 nan 0.000 0.564 131 K N 2.462 122.945 120.400 0.137 0.000 2.322 131 K HA 0.055 4.402 4.320 0.044 0.000 0.283 131 K C 0.851 177.500 176.600 0.080 0.000 1.042 131 K CA -0.164 56.169 56.287 0.076 0.000 0.958 131 K CB 0.839 33.363 32.500 0.040 0.000 0.984 131 K HN 0.688 nan 8.250 nan 0.000 0.473 132 E N 1.214 121.453 120.200 0.064 0.000 2.160 132 E HA -0.214 4.163 4.350 0.044 0.000 0.195 132 E C 0.237 176.856 176.600 0.031 0.000 0.991 132 E CA 1.291 57.725 56.400 0.057 0.000 0.810 132 E CB 0.128 29.860 29.700 0.053 0.000 0.742 132 E HN 0.466 nan 8.360 nan 0.000 0.466 133 D N -0.380 120.035 120.400 0.025 0.000 2.788 133 D HA 0.162 4.828 4.640 0.044 0.000 0.289 133 D C 0.028 176.332 176.300 0.008 0.000 1.340 133 D CA -0.128 53.880 54.000 0.013 0.000 0.831 133 D CB 0.295 41.104 40.800 0.015 0.000 1.103 133 D HN 0.099 nan 8.370 nan 0.000 0.476 134 G N -0.308 108.498 108.800 0.009 0.000 2.553 134 G HA2 -0.050 3.936 3.960 0.044 0.000 0.278 134 G HA3 -0.050 3.936 3.960 0.044 0.000 0.278 134 G C 1.085 175.967 174.900 -0.030 0.000 1.349 134 G CA -0.416 44.686 45.100 0.004 0.000 1.037 134 G HN 0.166 nan 8.290 nan 0.000 0.508 135 N N -0.923 117.756 118.700 -0.034 0.000 2.396 135 N HA -0.068 4.698 4.740 0.044 0.000 0.180 135 N C 2.049 177.458 175.510 -0.170 0.000 1.028 135 N CA 0.588 53.599 53.050 -0.065 0.000 0.893 135 N CB -0.006 38.464 38.487 -0.028 0.000 0.967 135 N HN 0.357 nan 8.380 nan 0.000 0.440 136 I N 0.574 121.002 120.570 -0.236 0.000 2.260 136 I HA -0.068 4.128 4.170 0.044 0.000 0.237 136 I C 2.124 177.927 176.117 -0.523 0.000 1.075 136 I CA 0.642 61.673 61.300 -0.448 0.000 1.376 136 I CB -0.371 37.245 38.000 -0.640 0.000 1.107 136 I HN -0.043 nan 8.210 nan 0.000 0.420 137 L N 0.238 121.249 121.223 -0.354 0.000 2.291 137 L HA -0.013 4.353 4.340 0.044 0.000 0.214 137 L C 2.124 178.881 176.870 -0.188 0.000 1.120 137 L CA 0.977 55.631 54.840 -0.309 0.000 0.799 137 L CB -0.791 41.197 42.059 -0.119 0.000 0.925 137 L HN 0.399 nan 8.230 nan 0.000 0.446 138 G N -2.667 106.057 108.800 -0.127 0.000 2.985 138 G HA2 -0.065 3.922 3.960 0.044 0.000 0.209 138 G HA3 -0.065 3.922 3.960 0.044 0.000 0.209 138 G C 0.297 175.221 174.900 0.039 0.000 1.165 138 G CA -0.281 44.810 45.100 -0.016 0.000 0.776 138 G HN 0.543 nan 8.290 nan 0.000 0.541 139 H N -0.299 118.708 119.070 -0.105 0.000 2.672 139 H HA -0.115 4.467 4.556 0.043 0.000 0.325 139 H C 0.680 175.979 175.328 -0.049 0.000 1.158 139 H CA 1.235 57.227 56.048 -0.093 0.000 1.134 139 H CB -1.049 28.655 29.762 -0.097 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.417 120.819 120.400 0.003 0.000 2.358 140 K HA 0.163 4.510 4.320 0.044 0.000 0.200 140 K C 0.384 177.003 176.600 0.031 0.000 1.030 140 K CA -0.200 56.101 56.287 0.023 0.000 1.097 140 K CB 0.862 33.368 32.500 0.009 0.000 0.862 140 K HN -0.024 nan 8.250 nan 0.000 0.534 141 L N 2.234 123.469 121.223 0.020 0.000 2.349 141 L HA 0.103 4.470 4.340 0.044 0.000 0.275 141 L C 0.411 177.344 176.870 0.105 0.000 1.115 141 L CA 0.125 54.993 54.840 0.046 0.000 0.820 141 L CB 0.690 42.738 42.059 -0.018 0.000 1.135 141 L HN 0.028 nan 8.230 nan 0.000 0.445 142 E N 1.223 121.494 120.200 0.120 0.000 2.404 142 E HA -0.070 4.307 4.350 0.044 0.000 0.261 142 E C -0.957 175.774 176.600 0.218 0.000 1.074 142 E CA -0.145 56.347 56.400 0.152 0.000 0.917 142 E CB 0.478 30.251 29.700 0.122 0.000 0.965 142 E HN 0.384 nan 8.360 nan 0.000 0.433 143 Y N 4.267 124.628 120.300 0.102 0.000 2.667 143 Y HA 0.095 4.680 4.550 0.059 0.000 0.340 143 Y C -0.784 175.192 175.900 0.127 0.000 1.303 143 Y CA -0.252 57.919 58.100 0.119 0.000 1.769 143 Y CB -0.853 37.656 38.460 0.081 0.000 1.804 143 Y HN 0.493 nan 8.280 nan 0.000 0.451 144 N N 0.805 119.521 118.700 0.028 0.000 3.308 144 N HA 0.365 5.132 4.740 0.044 0.000 0.276 144 N C -2.364 173.257 175.510 0.185 0.000 1.533 144 N CA -1.054 52.026 53.050 0.049 0.000 0.878 144 N CB 1.230 39.764 38.487 0.079 0.000 1.566 144 N HN 0.117 nan 8.380 nan 0.000 0.546 145 Y N -0.448 119.868 120.300 0.027 0.000 2.333 145 Y HA 0.408 5.041 4.550 0.138 0.000 0.319 145 Y C -1.315 174.623 175.900 0.062 0.000 1.200 145 Y CA -0.739 57.409 58.100 0.080 0.000 1.084 145 Y CB 1.417 39.914 38.460 0.062 0.000 1.268 145 Y HN 0.570 nan 8.280 nan 0.000 0.422 146 N N 1.774 120.399 118.700 -0.126 0.000 2.424 146 N HA 0.260 5.026 4.740 0.044 0.000 0.257 146 N C -0.481 174.913 175.510 -0.194 0.000 1.250 146 N CA -0.047 52.898 53.050 -0.174 0.000 0.946 146 N CB 1.209 39.504 38.487 -0.320 0.000 1.175 146 N HN 0.596 nan 8.380 nan 0.000 0.477 147 S N -0.082 115.461 115.700 -0.262 0.000 2.584 147 S HA 0.453 4.949 4.470 0.044 0.000 0.273 147 S C -0.536 173.747 174.600 -0.529 0.000 1.311 147 S CA -0.329 57.753 58.200 -0.197 0.000 1.034 147 S CB 0.593 63.739 63.200 -0.089 0.000 0.939 147 S HN 0.582 nan 8.310 nan 0.000 0.513 148 H N 0.016 119.073 119.070 -0.022 0.000 2.977 148 H HA 0.581 5.171 4.556 0.057 0.000 0.350 148 H C -0.910 174.343 175.328 -0.125 0.000 1.238 148 H CA -0.974 55.033 56.048 -0.068 0.000 1.124 148 H CB 1.097 30.812 29.762 -0.078 0.000 1.866 148 H HN 0.572 nan 8.280 nan 0.000 0.550 149 N N 0.225 118.891 118.700 -0.057 0.000 2.321 149 N HA 0.380 5.146 4.740 0.044 0.000 0.299 149 N C -1.221 173.996 175.510 -0.488 0.000 1.048 149 N CA -0.587 52.268 53.050 -0.325 0.000 0.836 149 N CB 2.483 40.547 38.487 -0.704 0.000 1.269 149 N HN 0.186 nan 8.380 nan 0.000 0.486 150 V N 3.124 122.726 119.914 -0.519 0.000 2.328 150 V HA 0.293 4.439 4.120 0.044 0.000 0.278 150 V C -0.886 175.009 176.094 -0.331 0.000 1.021 150 V CA -0.621 61.377 62.300 -0.502 0.000 0.838 150 V CB -0.204 31.264 31.823 -0.591 0.000 0.999 150 V HN 0.477 nan 8.190 nan 0.000 0.447 151 Y N 5.287 125.645 120.300 0.096 0.000 2.383 151 Y HA 0.554 5.132 4.550 0.047 0.000 0.344 151 Y C 0.369 176.296 175.900 0.045 0.000 0.986 151 Y CA -0.412 57.734 58.100 0.076 0.000 1.175 151 Y CB 0.848 39.353 38.460 0.074 0.000 1.152 151 Y HN 0.451 nan 8.280 nan 0.000 0.511 152 I N 2.602 123.187 120.570 0.026 0.000 2.460 152 I HA 0.453 4.649 4.170 0.044 0.000 0.298 152 I C 0.152 176.262 176.117 -0.012 0.000 0.989 152 I CA -0.456 60.810 61.300 -0.057 0.000 1.173 152 I CB 2.047 39.875 38.000 -0.287 0.000 1.338 152 I HN 0.523 nan 8.210 nan 0.000 0.456 153 T N 3.971 118.538 114.554 0.021 0.000 2.903 153 T HA 0.705 5.081 4.350 0.044 0.000 0.299 153 T C -0.701 173.996 174.700 -0.005 0.000 1.093 153 T CA -0.469 61.654 62.100 0.038 0.000 1.002 153 T CB 1.500 70.402 68.868 0.057 0.000 1.127 153 T HN 0.659 nan 8.240 nan 0.000 0.488 154 A N 2.124 124.950 122.820 0.010 0.000 2.407 154 A HA 0.517 4.863 4.320 0.044 0.000 0.248 154 A C -0.071 177.487 177.584 -0.043 0.000 1.082 154 A CA -0.173 51.843 52.037 -0.035 0.000 0.785 154 A CB 0.183 19.186 19.000 0.005 0.000 1.020 154 A HN 0.749 nan 8.150 nan 0.000 0.489 155 D N 1.172 121.519 120.400 -0.088 0.000 2.412 155 D HA 0.218 4.884 4.640 0.044 0.000 0.276 155 D C 0.768 177.036 176.300 -0.052 0.000 1.196 155 D CA -0.335 53.629 54.000 -0.060 0.000 0.905 155 D CB 0.359 41.110 40.800 -0.080 0.000 1.081 155 D HN 0.506 nan 8.370 nan 0.000 0.502 156 K N 1.001 121.387 120.400 -0.023 0.000 2.097 156 K HA -0.179 4.167 4.320 0.044 0.000 0.206 156 K C 1.655 178.253 176.600 -0.003 0.000 1.049 156 K CA 0.696 56.977 56.287 -0.009 0.000 0.933 156 K CB 0.195 32.697 32.500 0.004 0.000 0.717 156 K HN 0.452 nan 8.250 nan 0.000 0.442 157 Q N 1.181 120.980 119.800 -0.002 0.000 2.181 157 Q HA -0.150 4.217 4.340 0.044 0.000 0.205 157 Q C 1.160 177.162 176.000 0.003 0.000 0.980 157 Q CA 1.413 57.218 55.803 0.004 0.000 0.862 157 Q CB 0.247 28.989 28.738 0.007 0.000 0.905 157 Q HN 0.161 nan 8.270 nan 0.000 0.429 158 K N -0.043 120.352 120.400 -0.008 0.000 2.373 158 K HA 0.032 4.378 4.320 0.044 0.000 0.202 158 K C 0.124 176.724 176.600 0.001 0.000 1.025 158 K CA 0.022 56.305 56.287 -0.006 0.000 1.115 158 K CB 0.394 32.880 32.500 -0.024 0.000 0.858 158 K HN 0.157 nan 8.250 nan 0.000 0.525 159 N N 0.864 119.565 118.700 0.003 0.000 2.721 159 N HA -0.179 4.588 4.740 0.044 0.000 0.249 159 N C -0.348 175.177 175.510 0.026 0.000 1.072 159 N CA 1.067 54.136 53.050 0.033 0.000 0.710 159 N CB -0.872 37.655 38.487 0.066 0.000 0.993 159 N HN 0.491 nan 8.380 nan 0.000 0.547 160 G N -1.155 107.565 108.800 -0.133 0.000 3.003 160 G HA2 0.734 4.721 3.960 0.044 0.000 0.243 160 G HA3 0.734 4.721 3.960 0.044 0.000 0.243 160 G C -0.640 173.902 174.900 -0.596 0.000 1.176 160 G CA -0.254 44.562 45.100 -0.474 0.000 0.812 160 G HN 0.610 nan 8.290 nan 0.000 0.584 161 I N -2.826 117.300 120.570 -0.739 0.000 3.074 161 I HA 0.827 5.023 4.170 0.044 0.000 0.310 161 I C -1.189 174.755 176.117 -0.289 0.000 1.153 161 I CA -1.188 59.810 61.300 -0.503 0.000 0.993 161 I CB 2.609 40.215 38.000 -0.658 0.000 1.237 161 I HN 0.327 nan 8.210 nan 0.000 0.443 162 K N 2.088 122.406 120.400 -0.135 0.000 2.340 162 K HA 0.925 5.271 4.320 0.044 0.000 0.244 162 K C -1.176 175.457 176.600 0.056 0.000 0.973 162 K CA -0.953 55.315 56.287 -0.032 0.000 0.828 162 K CB 2.415 34.973 32.500 0.097 0.000 1.226 162 K HN 0.864 nan 8.250 nan 0.000 0.437 163 A N 1.579 124.484 122.820 0.142 0.000 2.587 163 A HA 0.612 4.958 4.320 0.044 0.000 0.293 163 A C -1.558 176.246 177.584 0.368 0.000 1.087 163 A CA -0.860 51.331 52.037 0.256 0.000 0.692 163 A CB 1.371 20.545 19.000 0.291 0.000 1.291 163 A HN 0.730 nan 8.150 nan 0.000 0.407 164 N N 0.156 119.106 118.700 0.416 0.000 2.287 164 N HA 0.790 5.556 4.740 0.044 0.000 0.289 164 N C -1.644 174.175 175.510 0.515 0.000 1.066 164 N CA -0.045 53.215 53.050 0.350 0.000 0.841 164 N CB 2.504 41.121 38.487 0.216 0.000 1.599 164 N HN 0.725 nan 8.380 nan 0.000 0.476 165 F N -1.259 118.791 119.950 0.167 0.000 2.770 165 F HA 0.516 5.043 4.527 -0.000 0.000 0.313 165 F C -1.640 174.193 175.800 0.055 0.000 1.154 165 F CA -1.101 56.975 58.000 0.126 0.000 0.923 165 F CB 1.191 40.205 39.000 0.024 0.000 1.301 165 F HN 0.042 nan 8.300 nan 0.000 0.449 166 K N 2.391 122.900 120.400 0.182 0.000 2.413 166 K HA 0.593 4.939 4.320 0.044 0.000 0.257 166 K C -1.354 175.240 176.600 -0.010 0.000 0.946 166 K CA -0.798 55.510 56.287 0.034 0.000 0.823 166 K CB 2.241 34.769 32.500 0.047 0.000 1.109 166 K HN 0.450 nan 8.250 nan 0.000 0.427 167 I N 3.093 123.551 120.570 -0.187 0.000 2.396 167 I HA 0.251 4.448 4.170 0.044 0.000 0.292 167 I C 0.112 176.086 176.117 -0.238 0.000 0.999 167 I CA -0.760 60.252 61.300 -0.480 0.000 1.310 167 I CB 1.166 38.791 38.000 -0.625 0.000 1.404 167 I HN 0.402 nan 8.210 nan 0.000 0.496 168 R N 5.164 125.659 120.500 -0.008 0.000 2.215 168 R HA 0.322 4.688 4.340 0.044 0.000 0.337 168 R C -0.491 175.730 176.300 -0.133 0.000 1.010 168 R CA -0.407 55.683 56.100 -0.016 0.000 0.871 168 R CB 0.165 30.497 30.300 0.053 0.000 1.134 168 R HN 0.355 nan 8.270 nan 0.000 0.477 169 H N 2.004 121.094 119.070 0.034 0.000 2.552 169 H HA 0.248 4.804 4.556 -0.000 0.000 0.311 169 H C -0.183 175.165 175.328 0.033 0.000 1.071 169 H CA -0.652 55.408 56.048 0.021 0.000 1.307 169 H CB 1.018 30.832 29.762 0.088 0.000 1.416 169 H HN 0.358 nan 8.280 nan 0.000 0.464 170 N N 3.366 122.150 118.700 0.140 0.000 2.497 170 N HA 0.033 4.799 4.740 0.044 0.000 0.268 170 N C 0.315 175.887 175.510 0.103 0.000 1.171 170 N CA -0.160 52.948 53.050 0.096 0.000 0.948 170 N CB 0.913 39.443 38.487 0.071 0.000 1.069 170 N HN 0.404 nan 8.380 nan 0.000 0.460 171 I N 1.438 122.056 120.570 0.081 0.000 2.566 171 I HA 0.060 4.256 4.170 0.044 0.000 0.303 171 I C 1.923 178.074 176.117 0.056 0.000 0.983 171 I CA -0.606 60.733 61.300 0.066 0.000 1.235 171 I CB 1.040 39.074 38.000 0.057 0.000 1.386 171 I HN 0.630 nan 8.210 nan 0.000 0.494 172 E N 2.501 122.732 120.200 0.052 0.000 2.333 172 E HA -0.227 4.149 4.350 0.044 0.000 0.198 172 E C 0.263 176.886 176.600 0.038 0.000 1.007 172 E CA 1.164 57.593 56.400 0.048 0.000 0.845 172 E CB -0.090 29.637 29.700 0.046 0.000 0.766 172 E HN 0.692 nan 8.360 nan 0.000 0.507 173 D N -0.305 120.116 120.400 0.034 0.000 2.340 173 D HA 0.099 4.766 4.640 0.044 0.000 0.217 173 D C 1.287 177.603 176.300 0.027 0.000 1.081 173 D CA 0.433 54.450 54.000 0.028 0.000 0.842 173 D CB 0.451 41.266 40.800 0.024 0.000 0.934 173 D HN 0.322 nan 8.370 nan 0.000 0.511 174 G N -0.504 108.314 108.800 0.031 0.000 2.175 174 G HA2 -0.269 3.718 3.960 0.044 0.000 0.244 174 G HA3 -0.269 3.718 3.960 0.044 0.000 0.244 174 G C 0.407 175.324 174.900 0.028 0.000 0.982 174 G CA 0.316 45.433 45.100 0.028 0.000 0.641 174 G HN 0.585 nan 8.290 nan 0.000 0.527 175 S N -1.347 114.372 115.700 0.032 0.000 2.671 175 S HA 0.743 5.239 4.470 0.044 0.000 0.272 175 S C 0.290 174.917 174.600 0.045 0.000 1.174 175 S CA 0.248 58.469 58.200 0.034 0.000 1.004 175 S CB 1.395 64.615 63.200 0.033 0.000 1.077 175 S HN 0.913 nan 8.310 nan 0.000 0.553 176 V N 2.274 122.218 119.914 0.049 0.000 2.656 176 V HA 0.453 4.599 4.120 0.044 0.000 0.307 176 V C -0.764 175.380 176.094 0.085 0.000 1.051 176 V CA -0.723 61.616 62.300 0.065 0.000 0.893 176 V CB 1.656 33.507 31.823 0.045 0.000 0.999 176 V HN 0.827 nan 8.190 nan 0.000 0.426 177 Q N 3.956 123.835 119.800 0.132 0.000 2.340 177 Q HA 0.557 4.923 4.340 0.044 0.000 0.259 177 Q C -1.213 174.903 176.000 0.193 0.000 0.964 177 Q CA -0.056 55.852 55.803 0.176 0.000 0.900 177 Q CB 1.205 30.081 28.738 0.230 0.000 1.228 177 Q HN 0.714 nan 8.270 nan 0.000 0.449 178 L N 2.716 124.015 121.223 0.126 0.000 2.371 178 L HA 0.694 5.061 4.340 0.044 0.000 0.272 178 L C -0.239 176.658 176.870 0.045 0.000 1.124 178 L CA -0.767 54.110 54.840 0.062 0.000 0.816 178 L CB 1.217 43.288 42.059 0.020 0.000 1.129 178 L HN 0.796 nan 8.230 nan 0.000 0.448 179 A N 2.864 125.644 122.820 -0.068 0.000 2.545 179 A HA 0.335 4.681 4.320 0.044 0.000 0.300 179 A C -0.800 176.675 177.584 -0.181 0.000 1.252 179 A CA -0.733 51.121 52.037 -0.305 0.000 0.753 179 A CB 0.294 19.032 19.000 -0.437 0.000 1.144 179 A HN 0.648 nan 8.150 nan 0.000 0.457 180 D N 1.815 122.079 120.400 -0.228 0.000 2.383 180 D HA 0.251 4.918 4.640 0.044 0.000 0.252 180 D C -0.633 175.508 176.300 -0.265 0.000 1.166 180 D CA 0.915 54.815 54.000 -0.166 0.000 0.879 180 D CB 0.685 41.401 40.800 -0.139 0.000 1.164 180 D HN 0.573 nan 8.370 nan 0.000 0.462 181 H N 1.218 120.001 119.070 -0.479 0.000 2.489 181 H HA 0.262 4.826 4.556 0.013 0.000 0.343 181 H C -0.929 174.205 175.328 -0.323 0.000 1.086 181 H CA -0.556 55.136 56.048 -0.593 0.000 1.198 181 H CB 0.972 29.865 29.762 -1.449 0.000 1.490 181 H HN 0.289 nan 8.280 nan 0.000 0.504 182 Y N 2.637 122.825 120.300 -0.188 0.000 2.350 182 Y HA 0.383 4.959 4.550 0.044 0.000 0.338 182 Y C -1.013 174.881 175.900 -0.010 0.000 0.961 182 Y CA -0.956 57.099 58.100 -0.076 0.000 1.100 182 Y CB 1.486 39.909 38.460 -0.061 0.000 1.179 182 Y HN 0.673 nan 8.280 nan 0.000 0.454 183 Q N 4.999 124.646 119.800 -0.255 0.000 2.397 183 Q HA 0.482 4.848 4.340 0.044 0.000 0.275 183 Q C -1.902 173.866 176.000 -0.387 0.000 1.090 183 Q CA -0.822 54.845 55.803 -0.227 0.000 0.809 183 Q CB 2.202 30.999 28.738 0.099 0.000 1.362 183 Q HN 0.737 nan 8.270 nan 0.000 0.431 184 Q N 2.379 122.009 119.800 -0.284 0.000 2.331 184 Q HA 0.450 4.816 4.340 0.044 0.000 0.272 184 Q C -1.822 174.111 176.000 -0.112 0.000 1.062 184 Q CA -0.567 55.101 55.803 -0.226 0.000 0.806 184 Q CB 2.116 30.703 28.738 -0.252 0.000 1.312 184 Q HN 0.765 nan 8.270 nan 0.000 0.431 185 N N 0.804 119.411 118.700 -0.155 0.000 2.258 185 N HA 0.581 5.348 4.740 0.044 0.000 0.299 185 N C -1.528 173.912 175.510 -0.116 0.000 1.047 185 N CA -0.308 52.679 53.050 -0.105 0.000 0.814 185 N CB 2.137 40.481 38.487 -0.239 0.000 1.413 185 N HN 0.497 nan 8.380 nan 0.000 0.478 186 T N -1.486 113.125 114.554 0.095 0.000 2.916 186 T HA 0.593 4.970 4.350 0.044 0.000 0.298 186 T C -3.061 171.819 174.700 0.301 0.000 1.031 186 T CA -2.058 60.127 62.100 0.142 0.000 0.993 186 T CB 2.188 71.108 68.868 0.086 0.000 1.045 186 T HN 0.125 nan 8.240 nan 0.000 0.454 187 P HA 0.340 nan 4.420 nan 0.000 0.271 187 P C 0.575 177.981 177.300 0.176 0.000 1.218 187 P CA -0.531 62.738 63.100 0.281 0.000 0.780 187 P CB 0.991 32.817 31.700 0.210 0.000 0.901 188 I N 0.513 121.171 120.570 0.146 0.000 2.480 188 I HA 0.009 4.206 4.170 0.044 0.000 0.251 188 I C 1.643 177.801 176.117 0.068 0.000 1.124 188 I CA 0.838 62.195 61.300 0.094 0.000 1.444 188 I CB -0.529 37.516 38.000 0.074 0.000 1.098 188 I HN 0.417 nan 8.210 nan 0.000 0.428 189 G N 0.818 109.655 108.800 0.061 0.000 2.580 189 G HA2 0.117 4.103 3.960 0.044 0.000 0.278 189 G HA3 0.117 4.103 3.960 0.044 0.000 0.278 189 G C 0.024 174.950 174.900 0.043 0.000 1.212 189 G CA -0.062 45.063 45.100 0.042 0.000 0.939 189 G HN 0.346 nan 8.290 nan 0.000 0.513 190 D N -1.146 119.273 120.400 0.030 0.000 2.369 190 D HA 0.180 4.847 4.640 0.044 0.000 0.211 190 D C 1.167 177.481 176.300 0.022 0.000 1.077 190 D CA 0.002 54.019 54.000 0.029 0.000 0.842 190 D CB 0.021 40.834 40.800 0.022 0.000 0.947 190 D HN 0.494 nan 8.370 nan 0.000 0.509 191 G N 0.933 109.743 108.800 0.017 0.000 2.547 191 G HA2 0.496 4.482 3.960 0.044 0.000 0.291 191 G HA3 0.496 4.482 3.960 0.044 0.000 0.291 191 G C -2.253 172.652 174.900 0.009 0.000 1.211 191 G CA -1.122 43.983 45.100 0.008 0.000 0.950 191 G HN 0.042 nan 8.290 nan 0.000 0.504 192 P HA 0.374 nan 4.420 nan 0.000 0.277 192 P C -0.239 177.056 177.300 -0.009 0.000 1.240 192 P CA -0.250 62.853 63.100 0.004 0.000 0.798 192 P CB 1.492 33.190 31.700 -0.004 0.000 0.979 193 V N -0.623 119.296 119.914 0.008 0.000 3.126 193 V HA 0.549 4.695 4.120 0.044 0.000 0.314 193 V C -0.356 175.746 176.094 0.013 0.000 1.138 193 V CA -1.327 60.965 62.300 -0.012 0.000 1.034 193 V CB 1.551 33.400 31.823 0.043 0.000 1.075 193 V HN 0.275 nan 8.190 nan 0.000 0.442 194 L N 2.170 123.387 121.223 -0.009 0.000 2.290 194 L HA 0.493 4.859 4.340 0.044 0.000 0.284 194 L C -0.591 176.332 176.870 0.088 0.000 1.078 194 L CA -0.272 54.563 54.840 -0.009 0.000 0.815 194 L CB 1.054 43.056 42.059 -0.094 0.000 1.162 194 L HN 0.492 nan 8.230 nan 0.000 0.435 195 L N 6.219 127.474 121.223 0.052 0.000 2.276 195 L HA 0.462 4.828 4.340 0.044 0.000 0.286 195 L C -2.000 174.920 176.870 0.083 0.000 1.024 195 L CA -1.723 53.151 54.840 0.058 0.000 0.826 195 L CB 1.310 43.390 42.059 0.036 0.000 1.211 195 L HN 0.403 nan 8.230 nan 0.000 0.422 196 P HA 0.240 nan 4.420 nan 0.000 0.282 196 P C -1.019 176.460 177.300 0.300 0.000 1.259 196 P CA -0.643 62.649 63.100 0.321 0.000 0.826 196 P CB 1.300 33.234 31.700 0.390 0.000 1.064 197 D N 0.768 121.399 120.400 0.385 0.000 2.361 197 D HA 0.074 4.740 4.640 0.044 0.000 0.239 197 D C 0.331 176.750 176.300 0.199 0.000 1.200 197 D CA 0.249 54.354 54.000 0.175 0.000 0.915 197 D CB 0.077 40.918 40.800 0.068 0.000 1.170 197 D HN 0.251 nan 8.370 nan 0.000 0.444 198 N N 1.802 120.592 118.700 0.150 0.000 2.357 198 N HA 0.018 4.784 4.740 0.044 0.000 0.257 198 N C 0.174 175.820 175.510 0.227 0.000 1.250 198 N CA 0.634 53.782 53.050 0.163 0.000 0.862 198 N CB 0.131 38.690 38.487 0.119 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.468 199 H N -0.708 118.426 119.070 0.108 0.000 2.883 199 H HA 0.379 4.962 4.556 0.045 0.000 0.277 199 H C -1.325 174.118 175.328 0.192 0.000 1.451 199 H CA -0.867 55.233 56.048 0.087 0.000 1.157 199 H CB 0.627 30.350 29.762 -0.065 0.000 1.851 199 H HN 0.518 nan 8.280 nan 0.000 0.566 200 Y N -0.403 119.876 120.300 -0.035 0.000 2.638 200 Y HA 0.712 5.285 4.550 0.039 0.000 0.339 200 Y C -1.630 174.172 175.900 -0.162 0.000 1.084 200 Y CA -1.496 56.464 58.100 -0.234 0.000 1.068 200 Y CB 1.607 39.828 38.460 -0.398 0.000 1.294 200 Y HN 0.490 nan 8.280 nan 0.000 0.480 201 L N 2.560 123.731 121.223 -0.087 0.000 2.305 201 L HA 0.486 4.852 4.340 0.044 0.000 0.284 201 L C -0.101 176.757 176.870 -0.021 0.000 1.013 201 L CA -0.929 53.838 54.840 -0.123 0.000 0.819 201 L CB 1.907 43.885 42.059 -0.135 0.000 1.227 201 L HN 0.792 nan 8.230 nan 0.000 0.417 202 S N 2.254 117.958 115.700 0.006 0.000 2.430 202 S HA 0.461 4.957 4.470 0.044 0.000 0.289 202 S C 0.010 174.624 174.600 0.024 0.000 1.143 202 S CA -0.520 57.722 58.200 0.071 0.000 1.067 202 S CB 0.310 63.575 63.200 0.109 0.000 0.964 202 S HN 0.676 nan 8.310 nan 0.000 0.485 203 T N 2.589 117.157 114.554 0.024 0.000 2.856 203 T HA 0.678 5.055 4.350 0.044 0.000 0.283 203 T C -0.815 173.947 174.700 0.104 0.000 1.008 203 T CA -0.890 61.239 62.100 0.047 0.000 0.997 203 T CB 1.476 70.349 68.868 0.010 0.000 0.992 203 T HN 0.766 nan 8.240 nan 0.000 0.454 204 Q N 1.162 121.043 119.800 0.135 0.000 2.331 204 Q HA 0.697 5.064 4.340 0.044 0.000 0.272 204 Q C -1.749 174.342 176.000 0.152 0.000 1.062 204 Q CA -0.886 55.015 55.803 0.163 0.000 0.806 204 Q CB 2.155 30.990 28.738 0.162 0.000 1.312 204 Q HN 0.593 nan 8.270 nan 0.000 0.431 205 S N 1.081 116.871 115.700 0.151 0.000 2.571 205 S HA 0.833 5.329 4.470 0.044 0.000 0.284 205 S C -1.385 173.251 174.600 0.060 0.000 1.128 205 S CA -0.633 57.587 58.200 0.035 0.000 0.970 205 S CB 1.826 64.929 63.200 -0.162 0.000 1.039 205 S HN 0.796 nan 8.310 nan 0.000 0.485 206 A N 3.531 126.360 122.820 0.015 0.000 2.318 206 A HA 0.789 5.135 4.320 0.044 0.000 0.317 206 A C -0.785 176.770 177.584 -0.048 0.000 1.159 206 A CA -0.638 51.409 52.037 0.017 0.000 0.799 206 A CB 0.410 19.441 19.000 0.051 0.000 1.194 206 A HN 0.790 nan 8.150 nan 0.000 0.479 207 L N 2.602 123.763 121.223 -0.104 0.000 2.309 207 L HA 0.731 5.097 4.340 0.044 0.000 0.282 207 L C 0.497 177.334 176.870 -0.055 0.000 1.036 207 L CA -0.362 54.344 54.840 -0.224 0.000 0.806 207 L CB 1.718 43.374 42.059 -0.672 0.000 1.220 207 L HN 0.907 nan 8.230 nan 0.000 0.429 208 S N 1.637 117.395 115.700 0.095 0.000 2.776 208 S HA 0.697 5.194 4.470 0.044 0.000 0.292 208 S C -1.277 173.431 174.600 0.180 0.000 1.187 208 S CA -1.132 57.188 58.200 0.200 0.000 0.834 208 S CB 2.556 65.813 63.200 0.095 0.000 1.199 208 S HN 0.379 nan 8.310 nan 0.000 0.514 209 K N 0.835 121.298 120.400 0.106 0.000 2.328 209 K HA 0.502 4.848 4.320 0.044 0.000 0.246 209 K C -1.672 175.053 176.600 0.209 0.000 0.955 209 K CA -0.540 55.808 56.287 0.102 0.000 0.817 209 K CB 1.751 34.239 32.500 -0.021 0.000 1.208 209 K HN 0.798 nan 8.250 nan 0.000 0.432 210 D N 3.194 123.838 120.400 0.407 0.000 2.316 210 D HA 0.138 4.804 4.640 0.044 0.000 0.245 210 D C -1.437 174.888 176.300 0.042 0.000 1.171 210 D CA -2.059 51.992 54.000 0.085 0.000 0.856 210 D CB 1.185 41.918 40.800 -0.111 0.000 1.090 210 D HN 0.100 nan 8.370 nan 0.000 0.476 211 P HA -0.055 nan 4.420 nan 0.000 0.226 211 P C 0.239 177.530 177.300 -0.014 0.000 1.153 211 P CA 0.465 63.574 63.100 0.015 0.000 0.777 211 P CB 0.502 32.208 31.700 0.009 0.000 0.794 212 N N -0.006 118.668 118.700 -0.044 0.000 2.270 212 N HA 0.022 4.789 4.740 0.044 0.000 0.198 212 N C 0.242 175.694 175.510 -0.096 0.000 1.117 212 N CA 0.261 53.276 53.050 -0.058 0.000 0.845 212 N CB 0.270 38.725 38.487 -0.054 0.000 0.980 212 N HN 0.226 nan 8.380 nan 0.000 0.486 213 E N 1.075 121.177 120.200 -0.163 0.000 2.134 213 E HA 0.206 4.583 4.350 0.044 0.000 0.278 213 E C 0.333 176.853 176.600 -0.134 0.000 0.959 213 E CA -0.169 56.075 56.400 -0.260 0.000 0.783 213 E CB 0.951 30.226 29.700 -0.709 0.000 1.095 213 E HN -0.083 nan 8.360 nan 0.000 0.399 214 K N 3.037 123.397 120.400 -0.066 0.000 2.356 214 K HA 0.191 4.538 4.320 0.044 0.000 0.195 214 K C 0.298 176.925 176.600 0.045 0.000 1.037 214 K CA 0.067 56.355 56.287 0.002 0.000 1.014 214 K CB 0.373 32.871 32.500 -0.002 0.000 0.815 214 K HN 0.331 nan 8.250 nan 0.000 0.507 215 R N 1.531 122.054 120.500 0.039 0.000 2.707 215 R HA 0.035 4.402 4.340 0.044 0.000 0.270 215 R C -0.135 176.315 176.300 0.249 0.000 1.083 215 R CA -0.472 55.694 56.100 0.110 0.000 1.182 215 R CB 0.275 30.628 30.300 0.089 0.000 1.084 215 R HN -0.055 nan 8.270 nan 0.000 0.528 216 D N 1.712 122.266 120.400 0.256 0.000 2.383 216 D HA 0.027 4.694 4.640 0.044 0.000 0.252 216 D C -0.510 176.106 176.300 0.527 0.000 1.166 216 D CA 0.566 54.783 54.000 0.363 0.000 0.879 216 D CB 0.388 41.365 40.800 0.295 0.000 1.164 216 D HN 0.543 nan 8.370 nan 0.000 0.462 217 H N 1.464 120.632 119.070 0.163 0.000 2.948 217 H HA 0.502 5.086 4.556 0.047 0.000 0.315 217 H C -1.672 173.128 175.328 -0.881 0.000 1.360 217 H CA -1.123 54.779 56.048 -0.244 0.000 1.125 217 H CB 0.850 30.548 29.762 -0.107 0.000 1.844 217 H HN 0.425 nan 8.280 nan 0.000 0.529 218 M N 2.289 121.342 119.600 -0.911 0.000 2.277 218 M HA 0.418 4.925 4.480 0.044 0.000 0.282 218 M C -2.058 174.166 176.300 -0.128 0.000 1.074 218 M CA -0.736 54.162 55.300 -0.670 0.000 0.954 218 M CB 1.985 34.037 32.600 -0.913 0.000 1.672 218 M HN 0.391 nan 8.290 nan 0.000 0.471 219 V N 5.599 125.500 119.914 -0.021 0.000 2.439 219 V HA 0.566 4.712 4.120 0.044 0.000 0.282 219 V C -0.703 175.393 176.094 0.003 0.000 1.039 219 V CA -0.611 61.698 62.300 0.015 0.000 0.913 219 V CB 1.582 33.429 31.823 0.040 0.000 0.983 219 V HN 0.832 nan 8.190 nan 0.000 0.460 220 L N 5.836 127.059 121.223 0.000 0.000 2.410 220 L HA 0.724 5.091 4.340 0.044 0.000 0.270 220 L C -1.379 175.449 176.870 -0.069 0.000 0.983 220 L CA -0.706 54.128 54.840 -0.011 0.000 0.822 220 L CB 1.809 43.931 42.059 0.105 0.000 1.285 220 L HN 0.619 nan 8.230 nan 0.000 0.409 221 L N 4.607 125.777 121.223 -0.089 0.000 2.325 221 L HA 0.613 4.979 4.340 0.044 0.000 0.281 221 L C -0.936 175.815 176.870 -0.199 0.000 1.004 221 L CA 0.230 54.975 54.840 -0.158 0.000 0.823 221 L CB 1.626 43.631 42.059 -0.089 0.000 1.236 221 L HN 0.757 nan 8.230 nan 0.000 0.415 222 E N 3.897 123.885 120.200 -0.355 0.000 2.314 222 E HA 0.545 4.922 4.350 0.044 0.000 0.272 222 E C -1.910 174.361 176.600 -0.548 0.000 0.884 222 E CA -0.605 55.625 56.400 -0.283 0.000 0.753 222 E CB 1.492 31.097 29.700 -0.159 0.000 1.213 222 E HN 0.514 nan 8.360 nan 0.000 0.432 223 F N 2.301 122.259 119.950 0.013 0.000 2.529 223 F HA 0.527 5.084 4.527 0.050 0.000 0.320 223 F C -0.729 175.078 175.800 0.012 0.000 1.118 223 F CA -0.788 57.226 58.000 0.024 0.000 0.915 223 F CB 2.100 41.117 39.000 0.028 0.000 1.161 223 F HN 0.134 nan 8.300 nan 0.000 0.445 224 V N 1.974 121.990 119.914 0.171 0.000 2.623 224 V HA 0.614 4.760 4.120 0.044 0.000 0.304 224 V C -0.745 175.372 176.094 0.037 0.000 1.054 224 V CA -0.639 61.701 62.300 0.066 0.000 0.882 224 V CB 2.168 33.993 31.823 0.002 0.000 1.002 224 V HN 0.801 nan 8.190 nan 0.000 0.424 225 T N 3.499 118.039 114.554 -0.023 0.000 2.879 225 T HA 0.711 5.088 4.350 0.044 0.000 0.290 225 T C 0.028 174.595 174.700 -0.223 0.000 0.993 225 T CA -0.293 61.754 62.100 -0.089 0.000 0.975 225 T CB 1.780 70.624 68.868 -0.039 0.000 0.981 225 T HN 0.980 nan 8.240 nan 0.000 0.439 226 A N 2.415 124.996 122.820 -0.398 0.000 2.371 226 A HA 0.908 5.254 4.320 0.044 0.000 0.257 226 A C 0.311 177.630 177.584 -0.443 0.000 1.089 226 A CA -0.248 51.456 52.037 -0.555 0.000 0.794 226 A CB 0.173 18.454 19.000 -1.198 0.000 1.029 226 A HN 1.274 nan 8.150 nan 0.000 0.488 227 A N -0.340 122.154 122.820 -0.543 0.000 2.557 227 A HA 0.773 5.119 4.320 0.044 0.000 0.292 227 A C 0.562 177.799 177.584 -0.579 0.000 1.139 227 A CA 0.016 51.726 52.037 -0.546 0.000 0.665 227 A CB 0.075 18.684 19.000 -0.652 0.000 1.285 227 A HN 2.654 nan 8.150 nan 0.000 0.433 228 G N -1.165 107.477 108.800 -0.264 0.000 2.157 228 G HA2 -0.093 3.893 3.960 0.044 0.000 0.239 228 G HA3 -0.093 3.893 3.960 0.044 0.000 0.239 228 G C -0.098 174.836 174.900 0.058 0.000 0.982 228 G CA 0.240 45.354 45.100 0.023 0.000 0.650 228 G HN 0.973 nan 8.290 nan 0.000 0.527 229 I N 1.953 122.539 120.570 0.028 0.000 2.377 229 I HA 0.287 4.483 4.170 0.044 0.000 0.293 229 I C 0.810 176.986 176.117 0.099 0.000 0.987 229 I CA -0.307 61.013 61.300 0.033 0.000 1.185 229 I CB 1.318 39.292 38.000 -0.043 0.000 1.341 229 I HN -0.026 nan 8.210 nan 0.000 0.455 230 T N 7.008 121.593 114.554 0.051 0.000 2.831 230 T HA 0.057 4.434 4.350 0.044 0.000 0.291 230 T C 0.147 174.897 174.700 0.082 0.000 0.981 230 T CA 0.358 62.464 62.100 0.010 0.000 1.174 230 T CB -0.480 68.399 68.868 0.019 0.000 0.929 230 T HN 0.584 nan 8.240 nan 0.000 0.532 231 H N 0.227 119.297 119.070 0.001 0.000 2.797 231 H HA 0.610 5.192 4.556 0.043 0.000 0.372 231 H C 0.531 175.832 175.328 -0.046 0.000 1.168 231 H CA -1.346 54.667 56.048 -0.058 0.000 1.163 231 H CB 1.731 31.308 29.762 -0.310 0.000 1.778 231 H HN 0.631 nan 8.280 nan 0.000 0.551 232 G N 1.949 110.856 108.800 0.178 0.000 3.502 232 G HA2 0.056 4.042 3.960 0.044 0.000 0.267 232 G HA3 0.056 4.042 3.960 0.044 0.000 0.267 232 G C 1.119 176.086 174.900 0.113 0.000 1.090 232 G CA -0.370 44.803 45.100 0.122 0.000 0.795 232 G HN 0.506 nan 8.290 nan 0.000 0.535 233 M N 0.841 120.514 119.600 0.122 0.000 2.144 233 M HA -0.080 4.426 4.480 0.044 0.000 0.260 233 M C 1.537 177.916 176.300 0.131 0.000 1.067 233 M CA 1.096 56.389 55.300 -0.011 0.000 1.095 233 M CB -0.701 31.703 32.600 -0.327 0.000 1.365 233 M HN 0.115 nan 8.290 nan 0.000 0.406 234 D N 1.058 121.599 120.400 0.236 0.000 2.221 234 D HA -0.183 4.483 4.640 0.044 0.000 0.204 234 D C 1.791 178.193 176.300 0.171 0.000 0.982 234 D CA 1.480 55.634 54.000 0.257 0.000 0.857 234 D CB -0.300 40.609 40.800 0.181 0.000 0.934 234 D HN 0.681 nan 8.370 nan 0.000 0.475 235 E N 0.882 121.124 120.200 0.071 0.000 2.409 235 E HA -0.098 4.278 4.350 0.044 0.000 0.198 235 E C 1.983 178.534 176.600 -0.081 0.000 1.024 235 E CA 0.291 56.698 56.400 0.011 0.000 0.861 235 E CB -0.383 29.318 29.700 0.002 0.000 0.788 235 E HN 0.279 nan 8.360 nan 0.000 0.521 236 L N -0.197 120.894 121.223 -0.220 0.000 2.376 236 L HA -0.063 4.304 4.340 0.044 0.000 0.219 236 L C 0.894 177.426 176.870 -0.564 0.000 1.133 236 L CA 0.760 55.307 54.840 -0.488 0.000 0.816 236 L CB -0.135 41.460 42.059 -0.774 0.000 0.933 236 L HN 0.207 nan 8.230 nan 0.000 0.449 237 Y N 0.181 120.481 120.300 0.001 0.000 2.708 237 Y HA 0.219 4.796 4.550 0.044 0.000 0.287 237 Y C 0.380 176.282 175.900 0.004 0.000 1.145 237 Y CA -0.694 57.407 58.100 0.001 0.000 1.249 237 Y CB 0.065 38.526 38.460 0.002 0.000 1.152 237 Y HN 0.111 nan 8.280 nan 0.000 0.532 238 K N 0.000 120.440 120.400 0.067 0.000 2.780 238 K HA 0.000 4.346 4.320 0.044 0.000 0.191 238 K CA 0.000 56.314 56.287 0.045 0.000 0.838 238 K CB 0.000 32.530 32.500 0.050 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543