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 1i3k_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAMGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 E N 0.159 120.393 120.200 0.058 0.000 3.203 3 E HA 0.215 4.568 4.350 0.005 0.000 0.200 3 E C -0.057 176.610 176.600 0.111 0.000 1.089 3 E CA -0.228 56.212 56.400 0.065 0.000 1.430 3 E CB 0.379 30.099 29.700 0.034 0.000 1.328 3 E HN 0.431 nan 8.360 nan 0.000 0.580 4 K N 1.144 121.619 120.400 0.124 0.000 2.120 4 K HA 0.352 4.675 4.320 0.005 0.000 0.245 4 K C -0.446 176.321 176.600 0.278 0.000 1.024 4 K CA -0.316 56.086 56.287 0.192 0.000 0.906 4 K CB 1.888 34.490 32.500 0.169 0.000 1.051 4 K HN -0.044 nan 8.250 nan 0.000 0.491 5 V N 2.640 122.673 119.914 0.197 0.000 2.409 5 V HA 0.142 4.265 4.120 0.005 0.000 0.291 5 V C -0.542 175.499 176.094 -0.089 0.000 1.020 5 V CA -0.934 61.406 62.300 0.066 0.000 0.848 5 V CB 1.289 33.129 31.823 0.029 0.000 0.990 5 V HN 0.500 nan 8.190 nan 0.000 0.430 6 L N 7.146 128.122 121.223 -0.411 0.000 2.331 6 L HA 0.554 4.897 4.340 0.005 0.000 0.278 6 L C -0.299 176.403 176.870 -0.278 0.000 1.106 6 L CA 0.493 54.938 54.840 -0.659 0.000 0.824 6 L CB 1.359 42.578 42.059 -1.401 0.000 1.142 6 L HN 0.443 nan 8.230 nan 0.000 0.443 7 V N 4.421 124.244 119.914 -0.152 0.000 2.349 7 V HA 0.359 4.482 4.120 0.005 0.000 0.284 7 V C 0.290 176.425 176.094 0.069 0.000 1.014 7 V CA -0.352 61.959 62.300 0.019 0.000 0.826 7 V CB 1.108 32.986 31.823 0.092 0.000 1.009 7 V HN 0.918 nan 8.190 nan 0.000 0.431 8 T N 1.025 115.659 114.554 0.133 0.000 2.910 8 T HA 0.527 4.881 4.350 0.005 0.000 0.293 8 T C 1.180 176.030 174.700 0.249 0.000 1.015 8 T CA 0.487 62.695 62.100 0.179 0.000 1.094 8 T CB 1.385 70.428 68.868 0.292 0.000 0.968 8 T HN 1.844 nan 8.240 nan 0.000 0.521 9 G N 1.574 110.476 108.800 0.169 0.000 2.225 9 G HA2 -0.204 3.759 3.960 0.005 0.000 0.267 9 G HA3 -0.204 3.759 3.960 0.005 0.000 0.267 9 G C 1.016 175.961 174.900 0.075 0.000 1.024 9 G CA 0.302 45.483 45.100 0.136 0.000 0.784 9 G HN 1.492 nan 8.290 nan 0.000 0.507 10 G N -0.416 108.428 108.800 0.073 0.000 2.559 10 G HA2 0.259 4.222 3.960 0.005 0.000 0.216 10 G HA3 0.259 4.222 3.960 0.005 0.000 0.216 10 G C 1.583 176.418 174.900 -0.108 0.000 1.126 10 G CA 1.658 46.747 45.100 -0.017 0.000 0.778 10 G HN 1.532 nan 8.290 nan 0.000 0.543 11 A N 0.095 122.853 122.820 -0.104 0.000 2.218 11 A HA 0.544 4.867 4.320 0.005 0.000 0.209 11 A C 1.674 179.173 177.584 -0.141 0.000 1.168 11 A CA 0.792 52.714 52.037 -0.192 0.000 0.804 11 A CB -0.134 18.673 19.000 -0.320 0.000 0.834 11 A HN 0.473 nan 8.150 nan 0.000 0.482 12 G N -2.068 106.672 108.800 -0.099 0.000 2.553 12 G HA2 0.244 4.207 3.960 0.005 0.000 0.278 12 G HA3 0.244 4.207 3.960 0.005 0.000 0.278 12 G C 0.714 175.619 174.900 0.007 0.000 1.349 12 G CA 0.164 45.252 45.100 -0.021 0.000 1.037 12 G HN 0.207 nan 8.290 nan 0.000 0.508 13 Y N -0.120 120.137 120.300 -0.072 0.000 2.070 13 Y HA -0.128 4.425 4.550 0.005 0.000 0.279 13 Y C 2.651 178.495 175.900 -0.094 0.000 1.134 13 Y CA 1.828 59.898 58.100 -0.051 0.000 1.113 13 Y CB -0.495 37.932 38.460 -0.055 0.000 0.981 13 Y HN 0.267 nan 8.280 nan 0.000 0.487 14 I N -0.130 120.158 120.570 -0.470 0.000 2.286 14 I HA -0.167 4.006 4.170 0.005 0.000 0.245 14 I C 2.677 178.243 176.117 -0.919 0.000 1.104 14 I CA 1.201 62.056 61.300 -0.742 0.000 1.397 14 I CB -1.097 36.522 38.000 -0.635 0.000 1.072 14 I HN 0.348 nan 8.210 nan 0.000 0.417 15 G N 1.108 109.216 108.800 -1.154 0.000 2.446 15 G HA2 -0.306 3.657 3.960 0.005 0.000 0.217 15 G HA3 -0.306 3.657 3.960 0.005 0.000 0.217 15 G C 1.836 176.423 174.900 -0.522 0.000 1.168 15 G CA 1.260 45.630 45.100 -1.216 0.000 0.771 15 G HN 0.507 nan 8.290 nan 0.000 0.551 16 S N 0.331 115.830 115.700 -0.336 0.000 2.368 16 S HA -0.169 4.304 4.470 0.005 0.000 0.225 16 S C 2.051 176.477 174.600 -0.289 0.000 1.030 16 S CA 1.727 59.767 58.200 -0.267 0.000 0.999 16 S CB -0.698 62.354 63.200 -0.246 0.000 0.844 16 S HN 0.529 nan 8.310 nan 0.000 0.459 17 H N 1.482 120.381 119.070 -0.284 0.000 2.387 17 H HA 0.054 4.613 4.556 0.005 0.000 0.299 17 H C 2.378 177.594 175.328 -0.185 0.000 1.090 17 H CA 1.936 57.855 56.048 -0.214 0.000 1.332 17 H CB -0.608 29.009 29.762 -0.242 0.000 1.386 17 H HN 0.443 nan 8.280 nan 0.000 0.516 18 T N -0.385 114.067 114.554 -0.170 0.000 2.857 18 T HA -0.099 4.254 4.350 0.005 0.000 0.266 18 T C 2.293 176.954 174.700 -0.066 0.000 1.048 18 T CA 1.033 63.058 62.100 -0.125 0.000 1.139 18 T CB -0.351 68.409 68.868 -0.179 0.000 0.874 18 T HN 0.087 nan 8.240 nan 0.000 0.455 19 V N 1.797 121.651 119.914 -0.101 0.000 2.332 19 V HA -0.156 3.967 4.120 0.005 0.000 0.248 19 V C 2.376 178.440 176.094 -0.050 0.000 1.055 19 V CA 1.520 63.783 62.300 -0.062 0.000 1.038 19 V CB -0.684 31.089 31.823 -0.083 0.000 0.651 19 V HN 0.406 nan 8.190 nan 0.000 0.450 20 L N -0.224 120.945 121.223 -0.090 0.000 2.012 20 L HA -0.178 4.165 4.340 0.005 0.000 0.210 20 L C 2.753 179.622 176.870 -0.001 0.000 1.073 20 L CA 1.823 56.614 54.840 -0.081 0.000 0.748 20 L CB -0.417 41.539 42.059 -0.171 0.000 0.891 20 L HN 0.295 nan 8.230 nan 0.000 0.431 21 E N 0.084 120.300 120.200 0.027 0.000 2.077 21 E HA -0.228 4.125 4.350 0.005 0.000 0.193 21 E C 2.308 178.967 176.600 0.097 0.000 0.989 21 E CA 1.458 57.904 56.400 0.076 0.000 0.800 21 E CB -0.424 29.329 29.700 0.088 0.000 0.746 21 E HN 0.560 nan 8.360 nan 0.000 0.452 22 L N 0.396 121.658 121.223 0.065 0.000 2.017 22 L HA -0.188 4.155 4.340 0.005 0.000 0.208 22 L C 2.636 179.626 176.870 0.200 0.000 1.073 22 L CA 0.917 55.823 54.840 0.111 0.000 0.745 22 L CB -0.469 41.604 42.059 0.023 0.000 0.894 22 L HN 0.094 nan 8.230 nan 0.000 0.432 23 L N -0.668 120.620 121.223 0.108 0.000 2.046 23 L HA -0.195 4.148 4.340 0.005 0.000 0.208 23 L C 2.650 179.575 176.870 0.092 0.000 1.077 23 L CA 1.174 56.069 54.840 0.091 0.000 0.747 23 L CB -0.549 41.533 42.059 0.039 0.000 0.896 23 L HN 0.302 nan 8.230 nan 0.000 0.432 24 E N 0.149 120.402 120.200 0.088 0.000 2.268 24 E HA -0.133 4.220 4.350 0.005 0.000 0.195 24 E C 1.980 178.640 176.600 0.099 0.000 0.995 24 E CA 1.127 57.577 56.400 0.083 0.000 0.836 24 E CB -0.017 29.733 29.700 0.083 0.000 0.763 24 E HN 0.482 nan 8.360 nan 0.000 0.491 25 A N 0.278 123.193 122.820 0.158 0.000 2.251 25 A HA 0.332 4.655 4.320 0.005 0.000 0.209 25 A C 1.665 179.291 177.584 0.069 0.000 1.187 25 A CA 0.841 52.984 52.037 0.178 0.000 0.823 25 A CB 0.044 19.255 19.000 0.351 0.000 0.846 25 A HN 0.285 nan 8.150 nan 0.000 0.486 26 G N -2.364 106.473 108.800 0.062 0.000 2.159 26 G HA2 -0.259 3.704 3.960 0.005 0.000 0.227 26 G HA3 -0.259 3.704 3.960 0.005 0.000 0.227 26 G C -0.021 174.818 174.900 -0.101 0.000 0.986 26 G CA 0.192 45.263 45.100 -0.049 0.000 0.651 26 G HN 0.422 nan 8.290 nan 0.000 0.523 27 Y N -0.603 119.718 120.300 0.035 0.000 2.326 27 Y HA 0.688 5.241 4.550 0.005 0.000 0.324 27 Y C 1.110 177.030 175.900 0.034 0.000 1.291 27 Y CA -0.703 57.420 58.100 0.038 0.000 1.348 27 Y CB 0.924 39.411 38.460 0.044 0.000 1.294 27 Y HN 0.048 nan 8.280 nan 0.000 0.525 28 L N 4.551 125.903 121.223 0.216 0.000 2.324 28 L HA 0.429 4.772 4.340 0.005 0.000 0.274 28 L C -2.646 174.297 176.870 0.121 0.000 1.012 28 L CA -1.969 52.950 54.840 0.131 0.000 0.859 28 L CB 1.056 43.173 42.059 0.097 0.000 1.224 28 L HN 0.302 nan 8.230 nan 0.000 0.429 29 P HA 0.377 nan 4.420 nan 0.000 0.287 29 P C -0.903 176.400 177.300 0.005 0.000 1.270 29 P CA -0.584 62.543 63.100 0.046 0.000 0.844 29 P CB 2.418 34.138 31.700 0.033 0.000 1.068 30 V N 2.370 122.257 119.914 -0.045 0.000 2.443 30 V HA 0.292 4.415 4.120 0.005 0.000 0.293 30 V C 0.018 176.041 176.094 -0.118 0.000 1.021 30 V CA -0.650 61.564 62.300 -0.143 0.000 0.848 30 V CB 2.015 33.628 31.823 -0.349 0.000 0.998 30 V HN 0.237 nan 8.190 nan 0.000 0.424 31 V N 6.392 126.282 119.914 -0.041 0.000 2.581 31 V HA 0.628 4.751 4.120 0.005 0.000 0.303 31 V C -0.165 175.879 176.094 -0.083 0.000 1.041 31 V CA -0.594 61.716 62.300 0.017 0.000 0.907 31 V CB 1.861 33.785 31.823 0.169 0.000 0.994 31 V HN 0.832 nan 8.190 nan 0.000 0.442 32 I N 0.227 120.744 120.570 -0.090 0.000 2.689 32 I HA 0.867 5.040 4.170 0.005 0.000 0.299 32 I C -1.131 174.963 176.117 -0.040 0.000 1.059 32 I CA -0.319 60.861 61.300 -0.200 0.000 1.055 32 I CB 2.443 40.356 38.000 -0.145 0.000 1.243 32 I HN 0.578 nan 8.210 nan 0.000 0.425 33 D N 3.271 123.632 120.400 -0.066 0.000 2.706 33 D HA 0.120 4.763 4.640 0.005 0.000 0.227 33 D C -0.888 175.419 176.300 0.012 0.000 1.233 33 D CA -0.327 53.675 54.000 0.004 0.000 0.768 33 D CB 1.983 42.771 40.800 -0.020 0.000 1.490 33 D HN 0.834 nan 8.370 nan 0.000 0.458 34 N N 1.867 120.608 118.700 0.070 0.000 2.203 34 N HA 0.052 4.795 4.740 0.005 0.000 0.207 34 N C 0.539 176.265 175.510 0.360 0.000 1.130 34 N CA -0.078 53.096 53.050 0.207 0.000 0.861 34 N CB -0.339 38.246 38.487 0.163 0.000 1.005 34 N HN 0.514 nan 8.380 nan 0.000 0.507 35 F N -0.511 119.535 119.950 0.160 0.000 2.914 35 F HA -0.292 4.238 4.527 0.005 0.000 0.304 35 F C 1.753 177.621 175.800 0.113 0.000 0.712 35 F CA 0.924 58.992 58.000 0.112 0.000 1.211 35 F CB -2.251 36.787 39.000 0.063 0.000 1.515 35 F HN 0.411 nan 8.300 nan 0.000 0.350 36 H N 0.572 119.743 119.070 0.169 0.000 2.387 36 H HA -0.133 4.426 4.556 0.005 0.000 0.299 36 H C 1.431 176.828 175.328 0.116 0.000 1.099 36 H CA 2.127 58.249 56.048 0.123 0.000 1.315 36 H CB 0.205 30.011 29.762 0.075 0.000 1.380 36 H HN 0.397 nan 8.280 nan 0.000 0.513 37 N N 0.020 118.729 118.700 0.017 0.000 2.588 37 N HA 0.302 5.045 4.740 0.005 0.000 0.298 37 N C -1.711 173.852 175.510 0.087 0.000 1.718 37 N CA 0.288 53.327 53.050 -0.019 0.000 0.888 37 N CB 0.841 39.341 38.487 0.021 0.000 1.389 37 N HN 0.427 nan 8.380 nan 0.000 0.491 38 A N 0.011 122.910 122.820 0.133 0.000 2.515 38 A HA 0.587 4.910 4.320 0.005 0.000 0.298 38 A C -1.609 176.170 177.584 0.325 0.000 1.059 38 A CA -0.664 51.462 52.037 0.149 0.000 0.698 38 A CB 0.798 19.759 19.000 -0.066 0.000 1.289 38 A HN 0.256 nan 8.150 nan 0.000 0.404 39 F N 1.681 121.721 119.950 0.150 0.000 2.404 39 F HA 0.539 5.069 4.527 0.005 0.000 0.345 39 F C 0.843 176.755 175.800 0.186 0.000 1.110 39 F CA -0.283 57.818 58.000 0.169 0.000 1.130 39 F CB 0.842 39.946 39.000 0.174 0.000 1.129 39 F HN 0.650 nan 8.300 nan 0.000 0.500 40 R N 3.842 124.033 120.500 -0.515 0.000 2.347 40 R HA 0.338 4.681 4.340 0.005 0.000 0.304 40 R C 0.519 176.511 176.300 -0.513 0.000 1.072 40 R CA -0.025 55.820 56.100 -0.424 0.000 0.980 40 R CB 0.608 30.500 30.300 -0.680 0.000 0.986 40 R HN 0.945 nan 8.270 nan 0.000 0.448 41 G N 1.224 109.908 108.800 -0.193 0.000 2.516 41 G HA2 0.132 4.095 3.960 0.005 0.000 0.276 41 G HA3 0.132 4.095 3.960 0.005 0.000 0.276 41 G C 0.848 175.681 174.900 -0.111 0.000 1.390 41 G CA -0.122 44.924 45.100 -0.090 0.000 1.050 41 G HN 0.721 nan 8.290 nan 0.000 0.519 42 G N -1.245 107.529 108.800 -0.043 0.000 2.511 42 G HA2 0.346 4.309 3.960 0.005 0.000 0.217 42 G HA3 0.346 4.309 3.960 0.005 0.000 0.217 42 G C 0.859 175.728 174.900 -0.051 0.000 1.133 42 G CA 1.218 46.293 45.100 -0.042 0.000 0.792 42 G HN 0.891 nan 8.290 nan 0.000 0.539 43 G N -0.034 108.737 108.800 -0.048 0.000 2.940 43 G HA2 0.380 4.343 3.960 0.005 0.000 0.164 43 G HA3 0.380 4.343 3.960 0.005 0.000 0.164 43 G C 1.453 176.332 174.900 -0.035 0.000 1.326 43 G CA 0.838 45.918 45.100 -0.034 0.000 1.020 43 G HN 0.250 nan 8.290 nan 0.000 0.586 44 S N -0.735 114.967 115.700 0.003 0.000 2.357 44 S HA 0.100 4.574 4.470 0.005 0.000 0.221 44 S C 1.252 175.881 174.600 0.048 0.000 1.031 44 S CA 0.193 58.431 58.200 0.064 0.000 0.982 44 S CB -0.565 62.701 63.200 0.111 0.000 0.853 44 S HN 0.267 nan 8.310 nan 0.000 0.458 45 L N 2.808 123.986 121.223 -0.074 0.000 2.439 45 L HA 0.323 4.666 4.340 0.005 0.000 0.269 45 L C -2.468 174.257 176.870 -0.242 0.000 1.179 45 L CA -2.162 52.492 54.840 -0.309 0.000 0.828 45 L CB -0.109 41.797 42.059 -0.255 0.000 1.106 45 L HN 0.022 nan 8.230 nan 0.000 0.467 46 P HA 0.021 nan 4.420 nan 0.000 0.271 46 P C 0.203 177.350 177.300 -0.255 0.000 1.218 46 P CA -0.188 62.796 63.100 -0.193 0.000 0.780 46 P CB 0.794 32.212 31.700 -0.470 0.000 0.901 47 E N 2.559 122.645 120.200 -0.190 0.000 2.097 47 E HA -0.244 4.109 4.350 0.005 0.000 0.196 47 E C 1.733 178.026 176.600 -0.513 0.000 1.000 47 E CA 2.491 58.742 56.400 -0.250 0.000 0.804 47 E CB -0.733 28.955 29.700 -0.020 0.000 0.740 47 E HN 0.453 nan 8.360 nan 0.000 0.454 48 S N -0.116 115.071 115.700 -0.854 0.000 2.370 48 S HA -0.188 4.285 4.470 0.005 0.000 0.226 48 S C 2.112 176.482 174.600 -0.383 0.000 1.033 48 S CA 1.475 59.226 58.200 -0.749 0.000 1.011 48 S CB -0.661 62.184 63.200 -0.591 0.000 0.852 48 S HN 0.355 nan 8.310 nan 0.000 0.457 49 L N 0.825 121.838 121.223 -0.351 0.000 2.179 49 L HA 0.100 4.443 4.340 0.005 0.000 0.208 49 L C 3.117 179.865 176.870 -0.203 0.000 1.096 49 L CA 1.118 55.797 54.840 -0.268 0.000 0.779 49 L CB -0.491 41.385 42.059 -0.305 0.000 0.922 49 L HN 0.330 nan 8.230 nan 0.000 0.443 50 R N 0.679 121.057 120.500 -0.202 0.000 2.096 50 R HA -0.156 4.187 4.340 0.005 0.000 0.235 50 R C 2.416 178.659 176.300 -0.095 0.000 1.127 50 R CA 1.398 57.422 56.100 -0.126 0.000 0.968 50 R CB -0.023 30.215 30.300 -0.102 0.000 0.861 50 R HN 0.304 nan 8.270 nan 0.000 0.440 51 R N -0.329 120.105 120.500 -0.109 0.000 2.092 51 R HA -0.050 4.293 4.340 0.005 0.000 0.231 51 R C 2.288 178.525 176.300 -0.104 0.000 1.119 51 R CA 1.267 57.328 56.100 -0.064 0.000 0.970 51 R CB -0.200 30.100 30.300 -0.000 0.000 0.864 51 R HN 0.096 nan 8.270 nan 0.000 0.440 52 V N 1.243 121.064 119.914 -0.155 0.000 2.407 52 V HA -0.289 3.834 4.120 0.005 0.000 0.248 52 V C 2.447 178.471 176.094 -0.116 0.000 1.055 52 V CA 1.797 63.992 62.300 -0.174 0.000 1.049 52 V CB -0.495 31.210 31.823 -0.197 0.000 0.662 52 V HN 0.374 nan 8.190 nan 0.000 0.455 53 Q N -0.341 119.405 119.800 -0.091 0.000 2.061 53 Q HA -0.261 4.082 4.340 0.005 0.000 0.204 53 Q C 2.479 178.455 176.000 -0.041 0.000 0.984 53 Q CA 2.026 57.796 55.803 -0.055 0.000 0.846 53 Q CB -0.217 28.492 28.738 -0.048 0.000 0.902 53 Q HN 0.627 nan 8.270 nan 0.000 0.421 54 E N 0.387 120.563 120.200 -0.040 0.000 2.077 54 E HA -0.196 4.157 4.350 0.005 0.000 0.193 54 E C 2.031 178.618 176.600 -0.022 0.000 0.989 54 E CA 1.133 57.520 56.400 -0.022 0.000 0.800 54 E CB -0.193 29.500 29.700 -0.012 0.000 0.746 54 E HN 0.448 nan 8.360 nan 0.000 0.452 55 L N 0.415 121.611 121.223 -0.046 0.000 2.093 55 L HA -0.151 4.192 4.340 0.005 0.000 0.208 55 L C 2.673 179.524 176.870 -0.032 0.000 1.085 55 L CA 1.828 56.640 54.840 -0.048 0.000 0.755 55 L CB -0.462 41.513 42.059 -0.140 0.000 0.904 55 L HN 0.237 nan 8.230 nan 0.000 0.435 56 T N -4.575 109.954 114.554 -0.042 0.000 3.037 56 T HA 0.205 4.558 4.350 0.005 0.000 0.251 56 T C 1.511 176.210 174.700 -0.002 0.000 1.079 56 T CA 0.430 62.520 62.100 -0.017 0.000 1.067 56 T CB 0.460 69.315 68.868 -0.022 0.000 0.948 56 T HN 0.406 nan 8.240 nan 0.000 0.496 57 G N 1.937 110.733 108.800 -0.006 0.000 2.153 57 G HA2 -0.260 3.703 3.960 0.005 0.000 0.252 57 G HA3 -0.260 3.703 3.960 0.005 0.000 0.252 57 G C 0.034 174.937 174.900 0.004 0.000 0.994 57 G CA 0.094 45.194 45.100 0.001 0.000 0.698 57 G HN 0.702 nan 8.290 nan 0.000 0.521 58 R N -0.227 120.274 120.500 0.002 0.000 2.778 58 R HA 0.647 4.990 4.340 0.005 0.000 0.277 58 R C 0.142 176.446 176.300 0.007 0.000 0.977 58 R CA -0.126 55.979 56.100 0.009 0.000 0.950 58 R CB 1.702 32.012 30.300 0.016 0.000 1.165 58 R HN 0.274 nan 8.270 nan 0.000 0.474 59 S N 0.861 116.571 115.700 0.017 0.000 2.584 59 S HA 0.262 4.735 4.470 0.005 0.000 0.273 59 S C -0.161 174.454 174.600 0.025 0.000 1.311 59 S CA -0.570 57.642 58.200 0.020 0.000 1.034 59 S CB 0.904 64.122 63.200 0.030 0.000 0.939 59 S HN 0.291 nan 8.310 nan 0.000 0.513 60 V N 4.498 124.427 119.914 0.024 0.000 2.370 60 V HA 0.390 4.513 4.120 0.005 0.000 0.283 60 V C 0.164 176.308 176.094 0.083 0.000 1.023 60 V CA -0.655 61.667 62.300 0.035 0.000 0.857 60 V CB 1.098 32.921 31.823 -0.000 0.000 0.985 60 V HN 0.961 nan 8.190 nan 0.000 0.443 61 E N 4.061 124.315 120.200 0.091 0.000 2.130 61 E HA 0.474 4.827 4.350 0.005 0.000 0.284 61 E C -1.412 175.281 176.600 0.155 0.000 1.018 61 E CA -0.332 56.137 56.400 0.115 0.000 0.817 61 E CB 0.797 30.543 29.700 0.077 0.000 1.078 61 E HN 0.526 nan 8.360 nan 0.000 0.396 62 F N 3.132 123.091 119.950 0.015 0.000 2.576 62 F HA 0.505 5.034 4.527 0.005 0.000 0.313 62 F C -1.196 174.635 175.800 0.051 0.000 1.078 62 F CA -0.789 57.215 58.000 0.008 0.000 0.921 62 F CB 2.035 41.036 39.000 0.002 0.000 1.232 62 F HN 0.294 nan 8.300 nan 0.000 0.459 63 E N 3.239 122.845 120.200 -0.990 0.000 2.265 63 E HA 0.173 4.526 4.350 0.005 0.000 0.262 63 E C -1.435 174.584 176.600 -0.967 0.000 0.889 63 E CA -0.531 55.468 56.400 -0.668 0.000 0.789 63 E CB 1.434 30.988 29.700 -0.243 0.000 1.221 63 E HN 0.637 nan 8.360 nan 0.000 0.414 64 E N 5.622 125.503 120.200 -0.532 0.000 2.265 64 E HA 0.359 4.713 4.350 0.005 0.000 0.272 64 E C -0.549 176.023 176.600 -0.046 0.000 1.067 64 E CA 0.041 56.364 56.400 -0.129 0.000 0.900 64 E CB 0.231 30.141 29.700 0.351 0.000 1.017 64 E HN 0.574 nan 8.360 nan 0.000 0.431 65 M N 2.365 121.946 119.600 -0.032 0.000 2.790 65 M HA 0.400 4.883 4.480 0.005 0.000 0.272 65 M C -1.797 174.527 176.300 0.040 0.000 1.168 65 M CA -1.149 54.160 55.300 0.015 0.000 0.829 65 M CB 1.780 34.378 32.600 -0.003 0.000 1.675 65 M HN 0.140 nan 8.290 nan 0.000 0.505 66 D N 1.686 122.118 120.400 0.053 0.000 2.217 66 D HA 0.447 5.090 4.640 0.005 0.000 0.243 66 D C 1.040 177.372 176.300 0.053 0.000 1.054 66 D CA -0.572 53.462 54.000 0.058 0.000 0.838 66 D CB 1.767 42.602 40.800 0.058 0.000 1.162 66 D HN 0.820 nan 8.370 nan 0.000 0.472 67 I N 0.947 121.554 120.570 0.062 0.000 2.567 67 I HA -0.153 4.020 4.170 0.005 0.000 0.257 67 I C 1.427 177.568 176.117 0.040 0.000 1.184 67 I CA 0.830 62.165 61.300 0.059 0.000 1.451 67 I CB -0.130 37.920 38.000 0.082 0.000 1.089 67 I HN 0.272 nan 8.210 nan 0.000 0.441 68 L N 0.871 122.117 121.223 0.038 0.000 2.610 68 L HA 0.079 4.422 4.340 0.005 0.000 0.232 68 L C 0.502 177.389 176.870 0.027 0.000 1.149 68 L CA 0.339 55.196 54.840 0.028 0.000 0.872 68 L CB -0.538 41.536 42.059 0.025 0.000 0.992 68 L HN 0.246 nan 8.230 nan 0.000 0.447 69 D N 0.259 120.679 120.400 0.033 0.000 2.456 69 D HA 0.068 4.711 4.640 0.005 0.000 0.219 69 D C 1.059 177.380 176.300 0.034 0.000 1.126 69 D CA -0.132 53.889 54.000 0.034 0.000 0.890 69 D CB 0.952 41.776 40.800 0.040 0.000 1.025 69 D HN 0.206 nan 8.370 nan 0.000 0.511 70 Q N 2.088 121.903 119.800 0.026 0.000 2.096 70 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 70 Q C 1.923 177.946 176.000 0.038 0.000 0.982 70 Q CA 1.425 57.242 55.803 0.024 0.000 0.850 70 Q CB -0.059 28.688 28.738 0.015 0.000 0.901 70 Q HN 0.559 nan 8.270 nan 0.000 0.422 71 G N 1.218 110.041 108.800 0.038 0.000 2.421 71 G HA2 -0.230 3.733 3.960 0.005 0.000 0.216 71 G HA3 -0.230 3.733 3.960 0.005 0.000 0.216 71 G C 1.582 176.516 174.900 0.058 0.000 1.171 71 G CA 0.940 46.067 45.100 0.045 0.000 0.775 71 G HN 0.441 nan 8.290 nan 0.000 0.543 72 A N 0.383 123.237 122.820 0.057 0.000 1.930 72 A HA 0.140 4.463 4.320 0.005 0.000 0.217 72 A C 2.442 180.088 177.584 0.104 0.000 1.175 72 A CA 1.161 53.239 52.037 0.068 0.000 0.627 72 A CB -0.360 18.674 19.000 0.055 0.000 0.815 72 A HN 0.359 nan 8.150 nan 0.000 0.443 73 L N -0.974 120.313 121.223 0.107 0.000 2.046 73 L HA -0.274 4.069 4.340 0.005 0.000 0.208 73 L C 2.927 179.917 176.870 0.200 0.000 1.077 73 L CA 1.724 56.664 54.840 0.167 0.000 0.747 73 L CB -0.585 41.519 42.059 0.076 0.000 0.896 73 L HN 0.486 nan 8.230 nan 0.000 0.432 74 Q N -0.453 119.418 119.800 0.119 0.000 2.061 74 Q HA -0.210 4.133 4.340 0.005 0.000 0.204 74 Q C 2.379 178.463 176.000 0.139 0.000 0.984 74 Q CA 1.551 57.435 55.803 0.135 0.000 0.846 74 Q CB -0.096 28.713 28.738 0.118 0.000 0.902 74 Q HN 0.418 nan 8.270 nan 0.000 0.421 75 R N 0.137 120.704 120.500 0.112 0.000 2.081 75 R HA -0.152 4.191 4.340 0.005 0.000 0.235 75 R C 2.362 178.719 176.300 0.095 0.000 1.131 75 R CA 1.087 57.238 56.100 0.085 0.000 0.960 75 R CB -0.500 29.836 30.300 0.060 0.000 0.856 75 R HN 0.201 nan 8.270 nan 0.000 0.436 76 L N 0.179 121.500 121.223 0.163 0.000 2.012 76 L HA -0.142 4.201 4.340 0.005 0.000 0.210 76 L C 1.869 178.846 176.870 0.178 0.000 1.073 76 L CA 1.743 56.717 54.840 0.223 0.000 0.748 76 L CB -0.353 41.863 42.059 0.262 0.000 0.891 76 L HN -0.015 nan 8.230 nan 0.000 0.431 77 F N -0.196 119.755 119.950 0.002 0.000 2.365 77 F HA -0.099 4.431 4.527 0.005 0.000 0.300 77 F C 2.260 177.902 175.800 -0.263 0.000 1.090 77 F CA 1.111 58.980 58.000 -0.219 0.000 1.408 77 F CB -0.296 38.272 39.000 -0.721 0.000 1.060 77 F HN 0.070 nan 8.300 nan 0.000 0.534 78 K N -0.103 120.307 120.400 0.018 0.000 2.137 78 K HA -0.100 4.223 4.320 0.005 0.000 0.202 78 K C 2.065 178.616 176.600 -0.082 0.000 1.052 78 K CA 0.700 57.020 56.287 0.054 0.000 0.961 78 K CB -0.066 32.486 32.500 0.088 0.000 0.741 78 K HN 0.090 nan 8.250 nan 0.000 0.452 79 K N 0.182 120.485 120.400 -0.162 0.000 2.057 79 K HA -0.082 4.242 4.320 0.005 0.000 0.206 79 K C -0.109 176.098 176.600 -0.654 0.000 1.050 79 K CA 1.204 57.249 56.287 -0.404 0.000 0.935 79 K CB 0.165 32.364 32.500 -0.501 0.000 0.715 79 K HN -0.024 nan 8.250 nan 0.000 0.439 80 Y N -0.606 119.439 120.300 -0.424 0.000 2.549 80 Y HA 0.309 4.862 4.550 0.005 0.000 0.339 80 Y C -0.315 175.109 175.900 -0.793 0.000 1.053 80 Y CA -1.136 56.559 58.100 -0.676 0.000 1.105 80 Y CB 2.242 39.986 38.460 -1.193 0.000 1.258 80 Y HN -0.266 nan 8.280 nan 0.000 0.478 81 S N 2.386 117.826 115.700 -0.434 0.000 2.474 81 S HA 0.463 4.936 4.470 0.005 0.000 0.320 81 S C -1.000 173.430 174.600 -0.284 0.000 1.067 81 S CA -0.653 57.379 58.200 -0.281 0.000 1.127 81 S CB -0.579 62.554 63.200 -0.112 0.000 0.971 81 S HN 0.402 nan 8.310 nan 0.000 0.472 82 F N 2.833 122.761 119.950 -0.037 0.000 2.399 82 F HA 0.351 4.881 4.527 0.005 0.000 0.328 82 F C 1.546 177.344 175.800 -0.003 0.000 1.084 82 F CA -0.942 57.022 58.000 -0.061 0.000 1.053 82 F CB 1.184 40.079 39.000 -0.175 0.000 1.209 82 F HN 0.500 nan 8.300 nan 0.000 0.502 83 M N 0.855 120.591 119.600 0.228 0.000 2.421 83 M HA 0.645 5.128 4.480 0.005 0.000 0.258 83 M C -0.113 176.249 176.300 0.103 0.000 1.122 83 M CA 0.149 55.529 55.300 0.134 0.000 1.078 83 M CB 0.827 33.495 32.600 0.115 0.000 1.380 83 M HN 0.417 nan 8.290 nan 0.000 0.499 84 A N 0.403 123.284 122.820 0.102 0.000 2.601 84 A HA 0.728 5.051 4.320 0.005 0.000 0.291 84 A C -1.465 176.098 177.584 -0.034 0.000 1.075 84 A CA -0.679 51.383 52.037 0.040 0.000 0.671 84 A CB 1.589 20.614 19.000 0.041 0.000 1.277 84 A HN 0.045 nan 8.150 nan 0.000 0.417 85 V N 1.285 121.182 119.914 -0.028 0.000 2.638 85 V HA 0.503 4.626 4.120 0.005 0.000 0.306 85 V C -0.731 175.352 176.094 -0.018 0.000 1.052 85 V CA -0.206 62.049 62.300 -0.075 0.000 0.885 85 V CB 1.670 33.476 31.823 -0.028 0.000 0.999 85 V HN 0.691 nan 8.190 nan 0.000 0.424 86 I N 4.014 124.554 120.570 -0.051 0.000 2.330 86 I HA 0.354 4.527 4.170 0.005 0.000 0.289 86 I C -0.582 175.474 176.117 -0.102 0.000 1.001 86 I CA -0.551 60.689 61.300 -0.101 0.000 1.193 86 I CB 1.095 39.017 38.000 -0.130 0.000 1.345 86 I HN 0.659 nan 8.210 nan 0.000 0.461 87 H N 6.833 125.776 119.070 -0.212 0.000 2.746 87 H HA 0.336 4.895 4.556 0.005 0.000 0.269 87 H C -0.342 174.886 175.328 -0.166 0.000 1.248 87 H CA -0.655 55.339 56.048 -0.090 0.000 1.258 87 H CB 0.309 30.138 29.762 0.112 0.000 1.441 87 H HN 0.435 nan 8.280 nan 0.000 0.508 88 F N 2.218 122.137 119.950 -0.053 0.000 2.656 88 F HA 0.332 4.862 4.527 0.005 0.000 0.291 88 F C 1.713 177.418 175.800 -0.158 0.000 1.122 88 F CA 0.412 58.340 58.000 -0.120 0.000 1.427 88 F CB -0.194 38.786 39.000 -0.034 0.000 1.125 88 F HN 0.541 nan 8.300 nan 0.000 0.583 89 A N 0.925 123.788 122.820 0.071 0.000 2.546 89 A HA 0.474 4.797 4.320 0.005 0.000 0.243 89 A C 0.712 178.311 177.584 0.026 0.000 1.063 89 A CA 1.047 53.145 52.037 0.101 0.000 0.757 89 A CB -0.824 18.302 19.000 0.211 0.000 0.991 89 A HN 0.522 nan 8.150 nan 0.000 0.503 90 G N 0.403 109.246 108.800 0.072 0.000 2.313 90 G HA2 0.438 4.401 3.960 0.005 0.000 0.296 90 G HA3 0.438 4.401 3.960 0.005 0.000 0.296 90 G C -1.341 173.595 174.900 0.061 0.000 1.356 90 G CA -1.026 44.115 45.100 0.069 0.000 0.833 90 G HN 0.760 nan 8.290 nan 0.000 0.552 91 L N 0.807 122.042 121.223 0.021 0.000 2.307 91 L HA 0.532 4.875 4.340 0.005 0.000 0.282 91 L C 0.576 177.559 176.870 0.189 0.000 1.051 91 L CA -0.840 53.963 54.840 -0.063 0.000 0.804 91 L CB 1.712 43.419 42.059 -0.588 0.000 1.197 91 L HN 0.761 nan 8.230 nan 0.000 0.431 92 K N 2.067 122.546 120.400 0.132 0.000 2.280 92 K HA 0.871 5.194 4.320 0.005 0.000 0.234 92 K C -0.815 175.779 176.600 -0.010 0.000 1.028 92 K CA -0.914 55.335 56.287 -0.062 0.000 0.882 92 K CB 1.730 34.144 32.500 -0.143 0.000 1.194 92 K HN 0.473 nan 8.250 nan 0.000 0.458 93 A N 1.416 124.018 122.820 -0.363 0.000 2.301 93 A HA 0.438 4.761 4.320 0.005 0.000 0.312 93 A C -0.160 177.391 177.584 -0.055 0.000 1.182 93 A CA -0.848 51.117 52.037 -0.121 0.000 0.826 93 A CB 0.281 19.127 19.000 -0.256 0.000 1.134 93 A HN 0.678 nan 8.150 nan 0.000 0.501 94 M N 2.251 121.876 119.600 0.041 0.000 2.866 94 M HA 0.242 4.725 4.480 0.005 0.000 0.319 94 M C 1.275 177.596 176.300 0.035 0.000 1.244 94 M CA -0.040 55.288 55.300 0.047 0.000 0.974 94 M CB -0.724 31.921 32.600 0.075 0.000 1.291 94 M HN 1.497 nan 8.290 nan 0.000 0.513 95 G N 0.397 109.193 108.800 -0.008 0.000 2.155 95 G HA2 -0.292 3.671 3.960 0.005 0.000 0.257 95 G HA3 -0.292 3.671 3.960 0.005 0.000 0.257 95 G C 0.975 175.859 174.900 -0.027 0.000 0.983 95 G CA 0.790 45.870 45.100 -0.032 0.000 0.676 95 G HN 0.528 nan 8.290 nan 0.000 0.528 96 E N 0.589 120.797 120.200 0.014 0.000 2.107 96 E HA -0.097 4.256 4.350 0.005 0.000 0.191 96 E C 2.800 179.411 176.600 0.019 0.000 0.982 96 E CA 1.278 57.723 56.400 0.076 0.000 0.809 96 E CB -0.328 29.504 29.700 0.221 0.000 0.756 96 E HN 0.783 nan 8.360 nan 0.000 0.459 97 S N 1.439 116.982 115.700 -0.261 0.000 2.393 97 S HA -0.228 4.245 4.470 0.005 0.000 0.234 97 S C 2.263 176.688 174.600 -0.292 0.000 1.064 97 S CA 1.765 59.528 58.200 -0.729 0.000 1.088 97 S CB -0.972 61.491 63.200 -1.229 0.000 0.939 97 S HN 0.097 nan 8.310 nan 0.000 0.448 98 V N 2.215 122.025 119.914 -0.173 0.000 2.392 98 V HA -0.163 3.960 4.120 0.005 0.000 0.249 98 V C 2.782 178.860 176.094 -0.026 0.000 1.059 98 V CA 2.133 64.382 62.300 -0.085 0.000 1.051 98 V CB -0.755 31.031 31.823 -0.061 0.000 0.658 98 V HN 0.623 nan 8.190 nan 0.000 0.455 99 Q N 0.451 120.249 119.800 -0.003 0.000 2.408 99 Q HA 0.007 4.350 4.340 0.005 0.000 0.205 99 Q C 0.951 176.992 176.000 0.069 0.000 0.919 99 Q CA 0.468 56.291 55.803 0.034 0.000 0.932 99 Q CB 0.059 28.821 28.738 0.039 0.000 1.058 99 Q HN 0.842 nan 8.270 nan 0.000 0.517 100 K N -0.883 119.578 120.400 0.102 0.000 3.253 100 K HA 0.304 4.627 4.320 0.005 0.000 0.174 100 K C -2.442 174.281 176.600 0.205 0.000 1.071 100 K CA -1.256 55.123 56.287 0.154 0.000 0.836 100 K CB 1.074 33.679 32.500 0.174 0.000 0.922 100 K HN -0.277 nan 8.250 nan 0.000 0.565 101 P HA -0.275 nan 4.420 nan 0.000 0.219 101 P C 1.140 178.550 177.300 0.183 0.000 1.158 101 P CA 1.324 64.488 63.100 0.107 0.000 0.895 101 P CB 0.149 31.973 31.700 0.207 0.000 0.792 102 L N -0.820 120.542 121.223 0.231 0.000 2.079 102 L HA -0.182 4.161 4.340 0.005 0.000 0.210 102 L C 2.168 179.130 176.870 0.154 0.000 1.081 102 L CA 1.691 56.667 54.840 0.226 0.000 0.752 102 L CB -1.045 41.107 42.059 0.156 0.000 0.896 102 L HN -0.013 nan 8.230 nan 0.000 0.433 103 D N -0.750 119.710 120.400 0.100 0.000 2.117 103 D HA -0.186 4.457 4.640 0.005 0.000 0.198 103 D C 2.079 178.315 176.300 -0.108 0.000 0.982 103 D CA 1.382 55.371 54.000 -0.019 0.000 0.828 103 D CB -0.211 40.542 40.800 -0.078 0.000 0.967 103 D HN 0.288 nan 8.370 nan 0.000 0.464 104 Y N 0.017 120.276 120.300 -0.068 0.000 2.145 104 Y HA -0.191 4.362 4.550 0.005 0.000 0.286 104 Y C 2.402 178.246 175.900 -0.095 0.000 1.145 104 Y CA 1.195 59.216 58.100 -0.132 0.000 1.148 104 Y CB -0.735 37.557 38.460 -0.280 0.000 0.981 104 Y HN 0.103 nan 8.280 nan 0.000 0.507 105 Y N -0.641 119.786 120.300 0.211 0.000 2.181 105 Y HA -0.273 4.280 4.550 0.005 0.000 0.288 105 Y C 2.754 178.709 175.900 0.091 0.000 1.146 105 Y CA 1.306 59.494 58.100 0.147 0.000 1.164 105 Y CB -0.257 38.287 38.460 0.140 0.000 0.982 105 Y HN -0.019 nan 8.280 nan 0.000 0.515 106 R N 0.366 120.986 120.500 0.201 0.000 2.070 106 R HA -0.164 4.180 4.340 0.005 0.000 0.232 106 R C 2.046 178.388 176.300 0.071 0.000 1.138 106 R CA 2.114 58.280 56.100 0.109 0.000 0.936 106 R CB -0.700 29.638 30.300 0.064 0.000 0.839 106 R HN 0.172 nan 8.270 nan 0.000 0.429 107 V N 1.922 121.847 119.914 0.019 0.000 2.307 107 V HA -0.230 3.893 4.120 0.005 0.000 0.245 107 V C 1.936 178.072 176.094 0.070 0.000 1.045 107 V CA 2.063 64.363 62.300 -0.000 0.000 1.024 107 V CB -0.670 31.087 31.823 -0.111 0.000 0.651 107 V HN 0.432 nan 8.190 nan 0.000 0.449 108 N N 0.047 118.804 118.700 0.096 0.000 2.173 108 N HA 0.022 4.765 4.740 0.005 0.000 0.184 108 N C 1.778 177.390 175.510 0.169 0.000 1.025 108 N CA 1.223 54.368 53.050 0.158 0.000 0.852 108 N CB -0.313 38.278 38.487 0.173 0.000 0.998 108 N HN 0.362 nan 8.380 nan 0.000 0.427 109 L N 0.179 121.513 121.223 0.186 0.000 2.022 109 L HA -0.003 4.340 4.340 0.005 0.000 0.204 109 L C 2.169 179.089 176.870 0.083 0.000 1.076 109 L CA 1.117 56.050 54.840 0.154 0.000 0.749 109 L CB -1.082 41.110 42.059 0.221 0.000 0.903 109 L HN 0.081 nan 8.230 nan 0.000 0.439 110 T N 0.162 114.766 114.554 0.084 0.000 2.720 110 T HA -0.135 4.218 4.350 0.005 0.000 0.268 110 T C 1.819 176.538 174.700 0.031 0.000 1.037 110 T CA 1.424 63.549 62.100 0.041 0.000 1.144 110 T CB -0.589 68.305 68.868 0.042 0.000 0.864 110 T HN 0.567 nan 8.240 nan 0.000 0.444 111 G N 0.993 109.827 108.800 0.056 0.000 2.418 111 G HA2 -0.213 3.751 3.960 0.005 0.000 0.217 111 G HA3 -0.213 3.751 3.960 0.005 0.000 0.217 111 G C 1.720 176.638 174.900 0.030 0.000 1.158 111 G CA 1.418 46.552 45.100 0.056 0.000 0.771 111 G HN 0.450 nan 8.290 nan 0.000 0.545 112 T N 1.263 115.858 114.554 0.067 0.000 2.777 112 T HA -0.019 4.334 4.350 0.005 0.000 0.266 112 T C 2.400 177.037 174.700 -0.106 0.000 1.040 112 T CA 0.896 62.988 62.100 -0.014 0.000 1.141 112 T CB -0.131 68.775 68.868 0.063 0.000 0.868 112 T HN 0.248 nan 8.240 nan 0.000 0.444 113 I N 1.137 121.663 120.570 -0.074 0.000 2.226 113 I HA -0.224 3.949 4.170 0.005 0.000 0.245 113 I C 2.814 178.879 176.117 -0.087 0.000 1.100 113 I CA 1.348 62.591 61.300 -0.096 0.000 1.374 113 I CB -0.432 37.521 38.000 -0.077 0.000 1.057 113 I HN 0.285 nan 8.210 nan 0.000 0.413 114 Q N 0.103 119.866 119.800 -0.063 0.000 2.096 114 Q HA -0.252 4.091 4.340 0.005 0.000 0.204 114 Q C 2.316 178.261 176.000 -0.093 0.000 0.982 114 Q CA 1.514 57.280 55.803 -0.060 0.000 0.850 114 Q CB -0.305 28.413 28.738 -0.033 0.000 0.901 114 Q HN 0.406 nan 8.270 nan 0.000 0.422 115 L N 0.653 121.805 121.223 -0.118 0.000 2.017 115 L HA -0.159 4.184 4.340 0.005 0.000 0.208 115 L C 1.977 178.771 176.870 -0.127 0.000 1.073 115 L CA 1.552 56.298 54.840 -0.156 0.000 0.745 115 L CB -0.391 41.507 42.059 -0.268 0.000 0.894 115 L HN 0.179 nan 8.230 nan 0.000 0.432 116 L N -0.728 120.431 121.223 -0.107 0.000 2.083 116 L HA -0.209 4.135 4.340 0.005 0.000 0.209 116 L C 2.537 179.418 176.870 0.019 0.000 1.083 116 L CA 1.463 56.284 54.840 -0.032 0.000 0.752 116 L CB -0.656 41.299 42.059 -0.172 0.000 0.899 116 L HN 0.377 nan 8.230 nan 0.000 0.433 117 E N -0.031 120.140 120.200 -0.049 0.000 2.110 117 E HA -0.250 4.103 4.350 0.005 0.000 0.193 117 E C 2.143 178.713 176.600 -0.050 0.000 0.988 117 E CA 1.171 57.553 56.400 -0.031 0.000 0.804 117 E CB -0.094 29.578 29.700 -0.046 0.000 0.745 117 E HN 0.358 nan 8.360 nan 0.000 0.458 118 I N 0.817 121.296 120.570 -0.152 0.000 2.353 118 I HA -0.230 3.943 4.170 0.005 0.000 0.248 118 I C 2.176 178.065 176.117 -0.381 0.000 1.119 118 I CA 1.176 62.300 61.300 -0.294 0.000 1.417 118 I CB 0.014 37.697 38.000 -0.529 0.000 1.078 118 I HN 0.076 nan 8.210 nan 0.000 0.421 119 M N -0.146 119.265 119.600 -0.316 0.000 2.080 119 M HA -0.273 4.210 4.480 0.005 0.000 0.260 119 M C 2.365 178.671 176.300 0.011 0.000 1.068 119 M CA 1.946 57.177 55.300 -0.115 0.000 1.109 119 M CB -0.539 32.136 32.600 0.125 0.000 1.342 119 M HN 0.133 nan 8.290 nan 0.000 0.405 120 K N 0.613 121.097 120.400 0.141 0.000 2.009 120 K HA -0.179 4.144 4.320 0.005 0.000 0.210 120 K C 1.973 178.601 176.600 0.047 0.000 1.049 120 K CA 1.683 58.070 56.287 0.166 0.000 0.929 120 K CB -0.192 32.464 32.500 0.261 0.000 0.714 120 K HN 0.286 nan 8.250 nan 0.000 0.440 121 A N 0.942 123.775 122.820 0.021 0.000 1.948 121 A HA -0.192 4.131 4.320 0.005 0.000 0.220 121 A C 1.654 179.157 177.584 -0.135 0.000 1.177 121 A CA 1.581 53.588 52.037 -0.050 0.000 0.636 121 A CB -0.748 18.227 19.000 -0.043 0.000 0.815 121 A HN 0.488 nan 8.150 nan 0.000 0.449 122 H N -1.521 117.535 119.070 -0.023 0.000 2.539 122 H HA 0.241 4.800 4.556 0.005 0.000 0.269 122 H C 1.538 176.896 175.328 0.051 0.000 0.980 122 H CA 0.444 56.527 56.048 0.058 0.000 1.152 122 H CB 0.053 29.941 29.762 0.209 0.000 1.407 122 H HN 0.658 nan 8.280 nan 0.000 0.564 123 G N 1.412 110.242 108.800 0.051 0.000 2.198 123 G HA2 -0.274 3.689 3.960 0.005 0.000 0.260 123 G HA3 -0.274 3.689 3.960 0.005 0.000 0.260 123 G C 0.254 175.123 174.900 -0.051 0.000 1.025 123 G CA 0.430 45.513 45.100 -0.029 0.000 0.769 123 G HN 0.247 nan 8.290 nan 0.000 0.507 124 V N 0.360 120.265 119.914 -0.015 0.000 2.218 124 V HA 0.294 4.417 4.120 0.005 0.000 0.261 124 V C 0.830 176.718 176.094 -0.343 0.000 1.142 124 V CA -0.064 62.227 62.300 -0.014 0.000 0.965 124 V CB 0.769 32.758 31.823 0.278 0.000 1.190 124 V HN 0.383 nan 8.190 nan 0.000 0.478 125 K N 2.882 122.912 120.400 -0.617 0.000 3.129 125 K HA 0.332 4.655 4.320 0.005 0.000 0.241 125 K C -0.177 176.008 176.600 -0.691 0.000 1.239 125 K CA -0.122 55.334 56.287 -1.386 0.000 1.239 125 K CB 0.022 31.519 32.500 -1.672 0.000 1.347 125 K HN 0.449 nan 8.250 nan 0.000 0.435 126 N N 1.736 120.259 118.700 -0.294 0.000 2.519 126 N HA 0.255 4.998 4.740 0.005 0.000 0.286 126 N C -1.716 173.843 175.510 0.082 0.000 1.079 126 N CA -0.564 52.474 53.050 -0.021 0.000 0.878 126 N CB 2.025 40.507 38.487 -0.010 0.000 1.375 126 N HN 0.073 nan 8.380 nan 0.000 0.514 127 L N 1.834 123.170 121.223 0.188 0.000 2.388 127 L HA 0.671 5.014 4.340 0.005 0.000 0.264 127 L C -1.416 175.538 176.870 0.140 0.000 0.998 127 L CA -0.719 54.233 54.840 0.186 0.000 0.817 127 L CB 2.193 44.432 42.059 0.300 0.000 1.338 127 L HN 0.165 nan 8.230 nan 0.000 0.414 128 V N 4.522 124.499 119.914 0.105 0.000 2.444 128 V HA 0.454 4.577 4.120 0.005 0.000 0.294 128 V C -0.811 175.341 176.094 0.098 0.000 1.022 128 V CA -0.407 61.932 62.300 0.065 0.000 0.850 128 V CB 1.312 33.138 31.823 0.005 0.000 0.992 128 V HN 0.657 nan 8.190 nan 0.000 0.426 129 F N 3.077 122.980 119.950 -0.079 0.000 2.495 129 F HA 0.530 5.060 4.527 0.005 0.000 0.327 129 F C 0.670 176.347 175.800 -0.205 0.000 1.103 129 F CA -0.312 57.623 58.000 -0.108 0.000 0.949 129 F CB 1.933 40.891 39.000 -0.070 0.000 1.142 129 F HN 0.410 nan 8.300 nan 0.000 0.457 130 S N 4.384 119.398 115.700 -1.143 0.000 2.498 130 S HA 0.154 4.627 4.470 0.005 0.000 0.314 130 S C 0.041 173.646 174.600 -1.659 0.000 1.141 130 S CA -0.280 57.227 58.200 -1.156 0.000 1.087 130 S CB 0.466 63.340 63.200 -0.544 0.000 1.178 130 S HN 0.663 nan 8.310 nan 0.000 0.533 131 S N 2.308 117.248 115.700 -1.266 0.000 2.677 131 S HA 0.800 5.273 4.470 0.005 0.000 0.290 131 S C -0.083 174.117 174.600 -0.666 0.000 1.124 131 S CA -0.538 57.200 58.200 -0.771 0.000 1.017 131 S CB 1.392 64.413 63.200 -0.298 0.000 1.215 131 S HN 0.597 nan 8.310 nan 0.000 0.524 132 S N -1.190 114.258 115.700 -0.419 0.000 2.547 132 S HA 0.592 5.066 4.470 0.005 0.000 0.270 132 S C 0.270 174.638 174.600 -0.387 0.000 1.150 132 S CA 0.032 58.033 58.200 -0.331 0.000 0.850 132 S CB 0.898 63.974 63.200 -0.206 0.000 1.118 132 S HN 1.070 nan 8.310 nan 0.000 0.461 133 A N 2.162 124.686 122.820 -0.493 0.000 2.178 133 A HA 0.062 4.385 4.320 0.005 0.000 0.218 133 A C 1.734 179.126 177.584 -0.321 0.000 1.157 133 A CA 2.092 53.773 52.037 -0.593 0.000 0.689 133 A CB -1.211 17.002 19.000 -1.312 0.000 0.787 133 A HN 0.889 nan 8.150 nan 0.000 0.465 134 T N 0.106 114.508 114.554 -0.252 0.000 2.929 134 T HA -0.109 4.244 4.350 0.005 0.000 0.271 134 T C 1.876 176.451 174.700 -0.209 0.000 1.085 134 T CA 1.472 63.473 62.100 -0.165 0.000 1.125 134 T CB -0.658 68.163 68.868 -0.078 0.000 0.874 134 T HN 0.703 nan 8.240 nan 0.000 0.494 135 V N -1.151 118.574 119.914 -0.314 0.000 2.720 135 V HA -0.138 3.985 4.120 0.005 0.000 0.256 135 V C 1.803 177.693 176.094 -0.341 0.000 1.082 135 V CA 1.175 63.282 62.300 -0.323 0.000 1.101 135 V CB -1.397 30.261 31.823 -0.275 0.000 0.693 135 V HN 0.534 nan 8.190 nan 0.000 0.479 136 Y N 2.168 122.354 120.300 -0.189 0.000 2.516 136 Y HA 0.427 4.980 4.550 0.005 0.000 0.291 136 Y C 1.993 177.810 175.900 -0.140 0.000 1.131 136 Y CA 0.561 58.554 58.100 -0.177 0.000 1.281 136 Y CB -0.382 37.846 38.460 -0.387 0.000 1.013 136 Y HN 0.595 nan 8.280 nan 0.000 0.554 137 G N 1.111 109.891 108.800 -0.033 0.000 2.645 137 G HA2 -0.359 3.604 3.960 0.005 0.000 0.239 137 G HA3 -0.359 3.604 3.960 0.005 0.000 0.239 137 G C -0.344 174.539 174.900 -0.028 0.000 1.331 137 G CA -0.172 44.901 45.100 -0.045 0.000 0.890 137 G HN 0.478 nan 8.290 nan 0.000 0.572 138 N N 1.612 120.302 118.700 -0.017 0.000 2.440 138 N HA 0.288 5.031 4.740 0.005 0.000 0.265 138 N C -2.153 173.353 175.510 -0.007 0.000 1.239 138 N CA -0.795 52.244 53.050 -0.019 0.000 0.909 138 N CB 0.399 38.884 38.487 -0.003 0.000 1.066 138 N HN 0.265 nan 8.380 nan 0.000 0.474 139 P HA -0.033 nan 4.420 nan 0.000 0.262 139 P C -0.182 177.143 177.300 0.041 0.000 1.182 139 P CA 0.324 63.352 63.100 -0.120 0.000 0.761 139 P CB 0.593 32.137 31.700 -0.259 0.000 0.795 140 Q N 1.850 121.799 119.800 0.249 0.000 2.302 140 Q HA 0.040 4.383 4.340 0.005 0.000 0.202 140 Q C -0.067 176.033 176.000 0.167 0.000 0.936 140 Q CA 0.836 56.706 55.803 0.111 0.000 0.886 140 Q CB 0.039 28.753 28.738 -0.041 0.000 0.986 140 Q HN 0.657 nan 8.270 nan 0.000 0.487 141 Y N -2.999 117.367 120.300 0.110 0.000 2.624 141 Y HA 0.645 5.198 4.550 0.005 0.000 0.334 141 Y C -1.676 174.175 175.900 -0.080 0.000 1.155 141 Y CA -1.528 56.580 58.100 0.014 0.000 1.046 141 Y CB 1.033 39.502 38.460 0.014 0.000 1.316 141 Y HN -0.269 nan 8.280 nan 0.000 0.457 142 L N 3.245 124.515 121.223 0.079 0.000 2.422 142 L HA 0.659 5.002 4.340 0.005 0.000 0.264 142 L C -2.385 174.471 176.870 -0.023 0.000 0.984 142 L CA -1.927 52.787 54.840 -0.210 0.000 0.819 142 L CB 2.616 44.373 42.059 -0.504 0.000 1.330 142 L HN 0.600 nan 8.230 nan 0.000 0.410 143 P HA 0.249 nan 4.420 nan 0.000 0.274 143 P C -0.973 176.225 177.300 -0.169 0.000 1.246 143 P CA -0.452 62.502 63.100 -0.243 0.000 0.795 143 P CB 0.821 32.538 31.700 0.027 0.000 1.006 144 L N 2.156 123.185 121.223 -0.322 0.000 2.315 144 L HA 0.193 4.536 4.340 0.005 0.000 0.283 144 L C 0.857 177.583 176.870 -0.241 0.000 1.089 144 L CA -0.409 54.148 54.840 -0.471 0.000 0.833 144 L CB 0.088 41.689 42.059 -0.763 0.000 1.170 144 L HN 0.475 nan 8.230 nan 0.000 0.442 145 D N 1.236 121.578 120.400 -0.097 0.000 2.385 145 D HA 0.143 4.786 4.640 0.005 0.000 0.254 145 D C 0.520 176.891 176.300 0.117 0.000 1.053 145 D CA -0.768 53.276 54.000 0.073 0.000 0.992 145 D CB 1.018 41.916 40.800 0.164 0.000 1.145 145 D HN 0.289 nan 8.370 nan 0.000 0.523 146 E N -0.010 120.328 120.200 0.230 0.000 2.265 146 E HA -0.043 4.310 4.350 0.005 0.000 0.196 146 E C 1.637 178.412 176.600 0.290 0.000 0.996 146 E CA 1.479 58.065 56.400 0.309 0.000 0.832 146 E CB -0.343 29.476 29.700 0.199 0.000 0.756 146 E HN 0.573 nan 8.360 nan 0.000 0.491 147 A N 0.516 123.475 122.820 0.232 0.000 2.238 147 A HA -0.076 4.247 4.320 0.005 0.000 0.208 147 A C 0.837 178.575 177.584 0.258 0.000 1.177 147 A CA 0.030 52.193 52.037 0.211 0.000 0.804 147 A CB -0.480 18.616 19.000 0.160 0.000 0.823 147 A HN 0.264 nan 8.150 nan 0.000 0.482 148 H N 1.284 120.448 119.070 0.156 0.000 2.790 148 H HA 0.179 4.738 4.556 0.005 0.000 0.358 148 H C -2.461 172.946 175.328 0.132 0.000 1.103 148 H CA -1.383 54.684 56.048 0.031 0.000 1.426 148 H CB 0.719 30.212 29.762 -0.448 0.000 1.424 148 H HN 0.063 nan 8.280 nan 0.000 0.599 149 P HA 0.021 nan 4.420 nan 0.000 0.267 149 P C -0.650 176.768 177.300 0.198 0.000 1.200 149 P CA 0.130 63.245 63.100 0.026 0.000 0.772 149 P CB 0.456 32.084 31.700 -0.120 0.000 0.855 150 T N -1.575 112.994 114.554 0.024 0.000 2.916 150 T HA 0.779 5.133 4.350 0.005 0.000 0.292 150 T C 0.034 174.359 174.700 -0.624 0.000 1.055 150 T CA -0.159 61.839 62.100 -0.169 0.000 1.009 150 T CB 1.706 70.520 68.868 -0.089 0.000 1.118 150 T HN 0.789 nan 8.240 nan 0.000 0.497 151 G N -0.386 107.766 108.800 -1.079 0.000 2.592 151 G HA2 0.389 4.352 3.960 0.005 0.000 0.684 151 G HA3 0.389 4.352 3.960 0.005 0.000 0.684 151 G C 0.494 175.042 174.900 -0.587 0.000 1.291 151 G CA 0.214 44.375 45.100 -1.565 0.000 0.891 151 G HN 2.512 nan 8.290 nan 0.000 0.544 152 G N -1.986 106.598 108.800 -0.360 0.000 2.314 152 G HA2 0.075 4.038 3.960 0.005 0.000 0.292 152 G HA3 0.075 4.038 3.960 0.005 0.000 0.292 152 G C 0.764 175.572 174.900 -0.154 0.000 1.059 152 G CA 0.946 45.949 45.100 -0.163 0.000 0.982 152 G HN 2.029 nan 8.290 nan 0.000 0.505 153 C N -0.478 118.715 119.300 -0.179 0.000 2.534 153 C HA 0.636 5.099 4.460 0.005 0.000 0.385 153 C C 2.115 177.050 174.990 -0.092 0.000 1.264 153 C CA 0.124 59.053 59.018 -0.149 0.000 2.342 153 C CB 0.890 28.520 27.740 -0.183 0.000 2.564 153 C HN 0.554 nan 8.230 nan 0.000 0.603 154 T N 1.607 116.116 114.554 -0.075 0.000 2.904 154 T HA -0.053 4.300 4.350 0.005 0.000 0.267 154 T C 0.622 175.291 174.700 -0.052 0.000 1.059 154 T CA 1.420 63.490 62.100 -0.049 0.000 1.137 154 T CB -0.415 68.431 68.868 -0.036 0.000 0.879 154 T HN 0.945 nan 8.240 nan 0.000 0.467 155 N N -0.147 118.510 118.700 -0.073 0.000 2.381 155 N HA 0.365 5.108 4.740 0.005 0.000 0.294 155 N C -2.673 172.756 175.510 -0.136 0.000 1.216 155 N CA -1.977 51.019 53.050 -0.090 0.000 0.803 155 N CB 1.788 40.222 38.487 -0.087 0.000 1.372 155 N HN -0.329 nan 8.380 nan 0.000 0.500 156 P HA -0.203 nan 4.420 nan 0.000 0.216 156 P C 0.756 177.828 177.300 -0.380 0.000 1.150 156 P CA 1.212 64.139 63.100 -0.288 0.000 0.843 156 P CB -0.121 31.345 31.700 -0.389 0.000 0.787 157 Y N 0.485 120.493 120.300 -0.488 0.000 2.133 157 Y HA -0.088 4.464 4.550 0.005 0.000 0.287 157 Y C 2.526 178.310 175.900 -0.194 0.000 1.134 157 Y CA 2.152 60.035 58.100 -0.362 0.000 1.133 157 Y CB -1.059 37.177 38.460 -0.373 0.000 0.987 157 Y HN -0.117 nan 8.280 nan 0.000 0.502 158 G N -0.018 108.598 108.800 -0.307 0.000 2.422 158 G HA2 -0.267 3.696 3.960 0.005 0.000 0.218 158 G HA3 -0.267 3.696 3.960 0.005 0.000 0.218 158 G C 1.622 176.315 174.900 -0.345 0.000 1.146 158 G CA 0.961 45.840 45.100 -0.369 0.000 0.769 158 G HN 0.354 nan 8.290 nan 0.000 0.547 159 K N 0.837 121.037 120.400 -0.333 0.000 2.057 159 K HA -0.104 4.219 4.320 0.005 0.000 0.207 159 K C 3.016 179.202 176.600 -0.690 0.000 1.049 159 K CA 1.488 57.469 56.287 -0.511 0.000 0.931 159 K CB -0.164 32.059 32.500 -0.463 0.000 0.714 159 K HN 0.418 nan 8.250 nan 0.000 0.440 160 S N 0.808 116.277 115.700 -0.385 0.000 2.374 160 S HA -0.190 4.283 4.470 0.005 0.000 0.227 160 S C 1.827 176.344 174.600 -0.138 0.000 1.037 160 S CA 1.081 59.190 58.200 -0.150 0.000 1.024 160 S CB -0.221 62.960 63.200 -0.031 0.000 0.861 160 S HN 0.105 nan 8.310 nan 0.000 0.456 161 K N 0.650 120.897 120.400 -0.255 0.000 2.057 161 K HA 0.035 4.358 4.320 0.005 0.000 0.207 161 K C 1.818 178.408 176.600 -0.016 0.000 1.049 161 K CA 1.268 57.485 56.287 -0.118 0.000 0.931 161 K CB -0.967 31.357 32.500 -0.292 0.000 0.714 161 K HN 0.581 nan 8.250 nan 0.000 0.440 162 F N 1.203 121.027 119.950 -0.211 0.000 2.146 162 F HA -0.160 4.370 4.527 0.005 0.000 0.298 162 F C 1.893 177.721 175.800 0.046 0.000 1.096 162 F CA 1.089 59.016 58.000 -0.123 0.000 1.275 162 F CB -0.309 38.594 39.000 -0.161 0.000 1.008 162 F HN -0.157 nan 8.300 nan 0.000 0.480 163 F N 0.920 120.712 119.950 -0.264 0.000 2.126 163 F HA -0.185 4.345 4.527 0.005 0.000 0.299 163 F C 2.407 177.995 175.800 -0.353 0.000 1.096 163 F CA 1.081 58.868 58.000 -0.355 0.000 1.255 163 F CB -1.554 37.370 39.000 -0.125 0.000 0.997 163 F HN 0.029 nan 8.300 nan 0.000 0.479 164 I N -0.076 120.446 120.570 -0.079 0.000 2.226 164 I HA -0.268 3.905 4.170 0.005 0.000 0.245 164 I C 2.291 178.170 176.117 -0.398 0.000 1.100 164 I CA 1.337 62.469 61.300 -0.280 0.000 1.374 164 I CB -0.542 37.220 38.000 -0.397 0.000 1.057 164 I HN 0.151 nan 8.210 nan 0.000 0.413 165 E N 0.557 120.577 120.200 -0.301 0.000 2.085 165 E HA -0.233 4.120 4.350 0.005 0.000 0.194 165 E C 2.119 178.539 176.600 -0.300 0.000 0.994 165 E CA 1.108 57.353 56.400 -0.257 0.000 0.801 165 E CB -0.099 29.524 29.700 -0.128 0.000 0.743 165 E HN 0.435 nan 8.360 nan 0.000 0.453 166 E N 0.463 120.424 120.200 -0.399 0.000 2.077 166 E HA -0.153 4.200 4.350 0.005 0.000 0.193 166 E C 2.087 178.508 176.600 -0.299 0.000 0.989 166 E CA 0.999 57.172 56.400 -0.378 0.000 0.800 166 E CB -0.222 29.160 29.700 -0.531 0.000 0.746 166 E HN 0.368 nan 8.360 nan 0.000 0.452 167 M N 0.026 119.444 119.600 -0.303 0.000 2.117 167 M HA -0.130 4.353 4.480 0.005 0.000 0.262 167 M C 2.394 178.501 176.300 -0.321 0.000 1.065 167 M CA 1.302 56.429 55.300 -0.288 0.000 1.114 167 M CB -0.385 32.052 32.600 -0.272 0.000 1.361 167 M HN 0.048 nan 8.290 nan 0.000 0.408 168 I N -0.435 119.926 120.570 -0.350 0.000 2.315 168 I HA -0.264 3.909 4.170 0.005 0.000 0.248 168 I C 2.535 178.474 176.117 -0.297 0.000 1.117 168 I CA 1.212 62.289 61.300 -0.372 0.000 1.404 168 I CB -0.440 37.343 38.000 -0.361 0.000 1.071 168 I HN 0.259 nan 8.210 nan 0.000 0.419 169 R N 0.735 121.093 120.500 -0.235 0.000 2.091 169 R HA -0.180 4.163 4.340 0.005 0.000 0.238 169 R C 1.913 178.108 176.300 -0.174 0.000 1.136 169 R CA 1.751 57.747 56.100 -0.173 0.000 0.959 169 R CB -0.398 29.816 30.300 -0.143 0.000 0.856 169 R HN 0.344 nan 8.270 nan 0.000 0.437 170 D N 0.728 121.009 120.400 -0.199 0.000 2.117 170 D HA -0.162 4.481 4.640 0.005 0.000 0.197 170 D C 1.808 177.984 176.300 -0.207 0.000 0.987 170 D CA 0.846 54.737 54.000 -0.181 0.000 0.829 170 D CB -0.256 40.433 40.800 -0.185 0.000 0.961 170 D HN 0.047 nan 8.370 nan 0.000 0.460 171 L N 0.519 121.562 121.223 -0.300 0.000 2.017 171 L HA -0.151 4.192 4.340 0.005 0.000 0.208 171 L C 2.128 178.797 176.870 -0.334 0.000 1.073 171 L CA 1.612 56.208 54.840 -0.407 0.000 0.745 171 L CB -0.594 41.051 42.059 -0.690 0.000 0.894 171 L HN 0.060 nan 8.230 nan 0.000 0.432 172 C N -0.646 118.496 119.300 -0.264 0.000 2.422 172 C HA -0.113 4.350 4.460 0.005 0.000 0.279 172 C C 2.749 177.716 174.990 -0.039 0.000 1.305 172 C CA 0.375 59.339 59.018 -0.091 0.000 1.757 172 C CB -0.898 26.815 27.740 -0.045 0.000 1.962 172 C HN 0.600 nan 8.230 nan 0.000 0.499 173 Q N 0.816 120.572 119.800 -0.073 0.000 2.050 173 Q HA -0.087 4.256 4.340 0.005 0.000 0.202 173 Q C 2.560 178.541 176.000 -0.031 0.000 0.980 173 Q CA 2.050 57.826 55.803 -0.046 0.000 0.840 173 Q CB -0.775 27.925 28.738 -0.062 0.000 0.898 173 Q HN 0.708 nan 8.270 nan 0.000 0.424 174 A N 0.624 123.412 122.820 -0.053 0.000 1.930 174 A HA -0.110 4.213 4.320 0.005 0.000 0.217 174 A C 0.696 178.286 177.584 0.010 0.000 1.175 174 A CA 1.331 53.347 52.037 -0.034 0.000 0.627 174 A CB 0.010 18.973 19.000 -0.062 0.000 0.815 174 A HN 0.244 nan 8.150 nan 0.000 0.443 175 D N -1.174 119.252 120.400 0.044 0.000 2.421 175 D HA 0.259 4.902 4.640 0.005 0.000 0.254 175 D C 0.402 176.801 176.300 0.165 0.000 1.238 175 D CA -0.496 53.583 54.000 0.132 0.000 0.919 175 D CB 0.767 41.723 40.800 0.260 0.000 1.152 175 D HN -0.057 nan 8.370 nan 0.000 0.552 176 K N 1.313 121.776 120.400 0.104 0.000 2.442 176 K HA -0.050 4.273 4.320 0.005 0.000 0.198 176 K C 1.532 178.196 176.600 0.107 0.000 1.044 176 K CA 0.908 57.251 56.287 0.093 0.000 0.948 176 K CB -0.211 32.323 32.500 0.056 0.000 0.762 176 K HN 0.572 nan 8.250 nan 0.000 0.472 177 T N -3.038 111.586 114.554 0.117 0.000 3.023 177 T HA -0.068 4.285 4.350 0.005 0.000 0.266 177 T C 0.713 175.449 174.700 0.059 0.000 1.093 177 T CA -0.247 61.888 62.100 0.060 0.000 1.129 177 T CB -0.156 68.714 68.868 0.004 0.000 0.899 177 T HN 0.082 nan 8.240 nan 0.000 0.491 178 W N 2.749 124.051 121.300 0.003 0.000 2.170 178 W HA 0.454 5.117 4.660 0.005 0.000 0.336 178 W C 0.047 176.570 176.519 0.006 0.000 1.283 178 W CA -0.432 56.914 57.345 0.002 0.000 1.224 178 W CB 0.445 29.897 29.460 -0.014 0.000 1.132 178 W HN 0.077 nan 8.180 nan 0.000 0.571 179 N N 2.150 121.019 118.700 0.282 0.000 2.296 179 N HA 0.656 5.399 4.740 0.005 0.000 0.294 179 N C -1.163 174.496 175.510 0.247 0.000 1.033 179 N CA -0.494 52.674 53.050 0.196 0.000 0.839 179 N CB 1.594 40.148 38.487 0.112 0.000 1.395 179 N HN 0.349 nan 8.380 nan 0.000 0.479 180 V N 0.322 120.344 119.914 0.181 0.000 2.777 180 V HA 0.567 4.690 4.120 0.005 0.000 0.306 180 V C -0.669 175.483 176.094 0.096 0.000 1.112 180 V CA -0.754 61.638 62.300 0.154 0.000 0.917 180 V CB 2.244 34.133 31.823 0.111 0.000 1.018 180 V HN 0.276 nan 8.190 nan 0.000 0.426 181 V N 5.977 125.952 119.914 0.102 0.000 2.357 181 V HA 0.538 4.662 4.120 0.005 0.000 0.284 181 V C -0.090 176.048 176.094 0.073 0.000 1.018 181 V CA -0.602 61.755 62.300 0.094 0.000 0.841 181 V CB 1.219 33.123 31.823 0.134 0.000 0.991 181 V HN 0.719 nan 8.190 nan 0.000 0.437 182 L N 6.422 127.666 121.223 0.035 0.000 2.257 182 L HA 0.549 4.892 4.340 0.005 0.000 0.290 182 L C -0.556 176.302 176.870 -0.021 0.000 1.044 182 L CA -0.354 54.515 54.840 0.049 0.000 0.810 182 L CB 0.976 43.066 42.059 0.050 0.000 1.193 182 L HN 0.419 nan 8.230 nan 0.000 0.425 183 L N 4.749 125.907 121.223 -0.109 0.000 2.262 183 L HA 0.432 4.776 4.340 0.005 0.000 0.288 183 L C 0.245 176.953 176.870 -0.270 0.000 1.035 183 L CA -0.420 54.342 54.840 -0.129 0.000 0.820 183 L CB 0.996 42.971 42.059 -0.139 0.000 1.204 183 L HN 0.559 nan 8.230 nan 0.000 0.424 184 R N 3.277 123.726 120.500 -0.085 0.000 2.308 184 R HA 0.272 4.615 4.340 0.005 0.000 0.325 184 R C -0.989 175.354 176.300 0.071 0.000 1.161 184 R CA -0.562 55.457 56.100 -0.136 0.000 1.022 184 R CB 0.139 30.388 30.300 -0.085 0.000 1.091 184 R HN 0.315 nan 8.270 nan 0.000 0.497 185 Y N 2.056 122.344 120.300 -0.020 0.000 2.397 185 Y HA 0.061 4.614 4.550 0.005 0.000 0.335 185 Y C 1.048 176.957 175.900 0.016 0.000 1.213 185 Y CA -0.702 57.452 58.100 0.090 0.000 1.391 185 Y CB 0.104 38.606 38.460 0.070 0.000 1.293 185 Y HN 0.358 nan 8.280 nan 0.000 0.557 186 F N 0.511 120.606 119.950 0.241 0.000 2.491 186 F HA 0.202 4.732 4.527 0.005 0.000 0.223 186 F C 0.371 176.237 175.800 0.110 0.000 1.222 186 F CA -0.201 57.884 58.000 0.143 0.000 0.954 186 F CB 0.019 39.086 39.000 0.113 0.000 1.085 186 F HN 0.275 nan 8.300 nan 0.000 0.641 187 N N 1.010 119.853 118.700 0.238 0.000 2.707 187 N HA 0.297 5.040 4.740 0.005 0.000 0.235 187 N C -2.838 172.800 175.510 0.214 0.000 1.028 187 N CA -1.527 51.599 53.050 0.126 0.000 0.906 187 N CB 0.859 39.257 38.487 -0.150 0.000 1.131 187 N HN -0.137 nan 8.380 nan 0.000 0.509 188 P HA 0.105 nan 4.420 nan 0.000 0.267 188 P C -0.122 177.327 177.300 0.249 0.000 1.205 188 P CA 0.128 63.324 63.100 0.160 0.000 0.765 188 P CB 1.142 32.865 31.700 0.040 0.000 0.828 189 T N 0.926 115.578 114.554 0.163 0.000 2.731 189 T HA 0.674 5.027 4.350 0.005 0.000 0.300 189 T C -0.426 174.217 174.700 -0.095 0.000 1.283 189 T CA 0.479 62.658 62.100 0.132 0.000 1.005 189 T CB 0.980 69.929 68.868 0.135 0.000 1.420 189 T HN 0.695 nan 8.240 nan 0.000 0.503 190 G N 0.519 109.236 108.800 -0.137 0.000 2.627 190 G HA2 0.472 4.435 3.960 0.005 0.000 0.214 190 G HA3 0.472 4.435 3.960 0.005 0.000 0.214 190 G C -0.360 174.401 174.900 -0.231 0.000 1.331 190 G CA -0.121 44.743 45.100 -0.393 0.000 0.891 190 G HN 1.905 nan 8.290 nan 0.000 0.539 191 A N -1.779 120.910 122.820 -0.218 0.000 2.586 191 A HA 0.697 5.020 4.320 0.005 0.000 0.291 191 A C -0.316 177.455 177.584 0.311 0.000 1.062 191 A CA 0.478 52.552 52.037 0.061 0.000 0.666 191 A CB 0.784 19.822 19.000 0.063 0.000 1.281 191 A HN 2.018 nan 8.150 nan 0.000 0.421 192 H N 1.005 120.327 119.070 0.420 0.000 2.972 192 H HA 0.210 4.769 4.556 0.005 0.000 0.343 192 H C 1.503 176.948 175.328 0.195 0.000 1.054 192 H CA 0.886 57.107 56.048 0.288 0.000 1.412 192 H CB 1.234 31.077 29.762 0.134 0.000 1.385 192 H HN 0.861 nan 8.280 nan 0.000 0.600 193 A N 3.616 126.197 122.820 -0.399 0.000 2.131 193 A HA -0.209 4.114 4.320 0.005 0.000 0.220 193 A C 2.440 180.011 177.584 -0.021 0.000 1.158 193 A CA 1.692 53.628 52.037 -0.169 0.000 0.665 193 A CB -0.657 18.223 19.000 -0.200 0.000 0.795 193 A HN 0.806 nan 8.150 nan 0.000 0.460 194 S N -1.790 113.979 115.700 0.115 0.000 2.428 194 S HA 0.256 4.729 4.470 0.005 0.000 0.230 194 S C 1.709 176.425 174.600 0.194 0.000 1.014 194 S CA 1.307 59.646 58.200 0.232 0.000 0.957 194 S CB -0.615 62.810 63.200 0.375 0.000 0.784 194 S HN 1.934 nan 8.310 nan 0.000 0.499 195 G N -0.266 108.674 108.800 0.234 0.000 2.179 195 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 195 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 195 G C 0.806 175.904 174.900 0.330 0.000 0.977 195 G CA 0.204 45.450 45.100 0.244 0.000 0.641 195 G HN 0.624 nan 8.290 nan 0.000 0.533 196 C N 0.348 119.814 119.300 0.277 0.000 2.495 196 C HA 0.522 4.985 4.460 0.005 0.000 0.275 196 C C 1.344 176.526 174.990 0.319 0.000 1.392 196 C CA 0.935 60.119 59.018 0.277 0.000 1.766 196 C CB -1.295 26.545 27.740 0.166 0.000 1.933 196 C HN 0.708 nan 8.230 nan 0.000 0.519 197 I N -2.090 118.508 120.570 0.047 0.000 3.042 197 I HA 0.911 5.084 4.170 0.005 0.000 0.310 197 I C -0.127 175.373 176.117 -1.029 0.000 1.117 197 I CA -0.385 60.703 61.300 -0.353 0.000 1.003 197 I CB 1.852 39.730 38.000 -0.203 0.000 1.228 197 I HN 0.137 nan 8.210 nan 0.000 0.443 198 G N 1.926 109.752 108.800 -1.625 0.000 2.340 198 G HA2 0.209 4.172 3.960 0.005 0.000 0.299 198 G HA3 0.209 4.172 3.960 0.005 0.000 0.299 198 G C -1.985 172.337 174.900 -0.962 0.000 1.291 198 G CA -0.841 43.374 45.100 -1.476 0.000 0.841 198 G HN 0.930 nan 8.290 nan 0.000 0.500 199 E N -0.271 119.449 120.200 -0.800 0.000 2.376 199 E HA 0.303 4.657 4.350 0.005 0.000 0.266 199 E C -0.918 175.611 176.600 -0.119 0.000 1.009 199 E CA 0.004 55.982 56.400 -0.703 0.000 0.902 199 E CB 0.777 29.810 29.700 -1.110 0.000 0.972 199 E HN 0.343 nan 8.360 nan 0.000 0.439 200 D N 6.070 126.461 120.400 -0.015 0.000 2.795 200 D HA 0.246 4.889 4.640 0.005 0.000 0.335 200 D C -2.356 173.977 176.300 0.055 0.000 1.262 200 D CA -1.906 52.152 54.000 0.096 0.000 0.885 200 D CB 0.466 41.406 40.800 0.233 0.000 1.047 200 D HN 0.222 nan 8.370 nan 0.000 0.500 201 P HA 0.111 nan 4.420 nan 0.000 0.269 201 P C -0.553 176.749 177.300 0.004 0.000 1.209 201 P CA -0.205 62.897 63.100 0.003 0.000 0.776 201 P CB 0.757 32.450 31.700 -0.012 0.000 0.876 202 Q N 1.140 120.950 119.800 0.016 0.000 2.271 202 Q HA 0.534 4.877 4.340 0.005 0.000 0.258 202 Q C 0.924 176.929 176.000 0.009 0.000 0.936 202 Q CA 0.078 55.890 55.803 0.015 0.000 0.909 202 Q CB 1.571 30.328 28.738 0.031 0.000 1.253 202 Q HN 0.894 nan 8.270 nan 0.000 0.440 203 G N 2.006 110.805 108.800 -0.002 0.000 2.642 203 G HA2 -0.260 3.704 3.960 0.005 0.000 0.231 203 G HA3 -0.260 3.704 3.960 0.005 0.000 0.231 203 G C -0.284 174.618 174.900 0.003 0.000 1.338 203 G CA -0.746 44.358 45.100 0.005 0.000 0.883 203 G HN 0.596 nan 8.290 nan 0.000 0.570 204 I N 2.979 123.569 120.570 0.033 0.000 2.581 204 I HA 0.196 4.369 4.170 0.005 0.000 0.285 204 I C -1.488 174.695 176.117 0.110 0.000 1.129 204 I CA -1.158 60.182 61.300 0.068 0.000 1.397 204 I CB 0.540 38.619 38.000 0.132 0.000 1.399 204 I HN 0.233 nan 8.210 nan 0.000 0.537 205 P HA 0.073 nan 4.420 nan 0.000 0.268 205 P C 0.037 177.474 177.300 0.230 0.000 1.205 205 P CA -0.160 63.026 63.100 0.142 0.000 0.771 205 P CB 0.681 32.447 31.700 0.111 0.000 0.858 206 N N 1.271 120.065 118.700 0.158 0.000 2.395 206 N HA -0.022 4.721 4.740 0.005 0.000 0.175 206 N C 0.290 175.903 175.510 0.173 0.000 1.029 206 N CA 0.462 53.608 53.050 0.160 0.000 0.897 206 N CB 0.059 38.604 38.487 0.097 0.000 0.991 206 N HN 0.558 nan 8.380 nan 0.000 0.441 207 N N 1.156 119.943 118.700 0.145 0.000 2.515 207 N HA 0.010 4.753 4.740 0.005 0.000 0.279 207 N C 1.100 176.697 175.510 0.145 0.000 1.164 207 N CA -0.436 52.698 53.050 0.140 0.000 0.982 207 N CB 1.215 39.771 38.487 0.115 0.000 1.170 207 N HN -0.100 nan 8.380 nan 0.000 0.474 208 L N 0.681 121.984 121.223 0.133 0.000 1.970 208 L HA -0.121 4.222 4.340 0.005 0.000 0.212 208 L C 2.022 178.931 176.870 0.066 0.000 1.071 208 L CA 1.814 56.698 54.840 0.074 0.000 0.751 208 L CB -0.564 41.537 42.059 0.071 0.000 0.889 208 L HN 0.498 nan 8.230 nan 0.000 0.432 209 M N -0.228 119.397 119.600 0.041 0.000 2.082 209 M HA -0.138 4.345 4.480 0.005 0.000 0.258 209 M C 0.013 176.332 176.300 0.032 0.000 1.069 209 M CA 2.012 57.309 55.300 -0.004 0.000 1.102 209 M CB -2.826 29.747 32.600 -0.044 0.000 1.336 209 M HN 0.217 nan 8.290 nan 0.000 0.404 210 P HA -0.135 nan 4.420 nan 0.000 0.219 210 P C 1.731 179.049 177.300 0.029 0.000 1.150 210 P CA 1.209 64.321 63.100 0.020 0.000 0.814 210 P CB -0.356 31.343 31.700 -0.003 0.000 0.787 211 Y N 0.232 120.523 120.300 -0.015 0.000 2.163 211 Y HA -0.191 4.362 4.550 0.005 0.000 0.288 211 Y C 2.233 178.120 175.900 -0.022 0.000 1.136 211 Y CA 1.131 59.221 58.100 -0.016 0.000 1.147 211 Y CB -0.684 37.765 38.460 -0.019 0.000 0.987 211 Y HN -0.311 nan 8.280 nan 0.000 0.509 212 V N 0.011 120.044 119.914 0.197 0.000 2.255 212 V HA -0.365 3.758 4.120 0.005 0.000 0.247 212 V C 2.558 178.689 176.094 0.063 0.000 1.051 212 V CA 2.273 64.636 62.300 0.105 0.000 1.018 212 V CB -1.188 30.642 31.823 0.011 0.000 0.641 212 V HN 0.650 nan 8.190 nan 0.000 0.445 213 S N -0.331 115.405 115.700 0.059 0.000 2.399 213 S HA -0.305 4.168 4.470 0.005 0.000 0.231 213 S C 1.870 176.510 174.600 0.067 0.000 1.022 213 S CA 1.732 59.998 58.200 0.110 0.000 0.983 213 S CB -0.531 62.745 63.200 0.127 0.000 0.803 213 S HN 0.716 nan 8.310 nan 0.000 0.480 214 Q N 0.381 120.152 119.800 -0.049 0.000 2.167 214 Q HA 0.025 4.369 4.340 0.005 0.000 0.202 214 Q C 2.317 178.257 176.000 -0.099 0.000 0.970 214 Q CA 1.343 57.067 55.803 -0.132 0.000 0.855 214 Q CB -0.341 28.232 28.738 -0.275 0.000 0.911 214 Q HN 0.522 nan 8.270 nan 0.000 0.438 215 V N 0.784 120.665 119.914 -0.056 0.000 2.379 215 V HA -0.224 3.899 4.120 0.005 0.000 0.245 215 V C 2.258 178.364 176.094 0.020 0.000 1.044 215 V CA 1.715 64.015 62.300 -0.000 0.000 1.036 215 V CB -0.835 31.039 31.823 0.085 0.000 0.664 215 V HN 0.363 nan 8.190 nan 0.000 0.453 216 A N -0.146 122.699 122.820 0.041 0.000 1.908 216 A HA -0.222 4.101 4.320 0.005 0.000 0.218 216 A C 2.128 179.798 177.584 0.144 0.000 1.181 216 A CA 2.138 54.191 52.037 0.027 0.000 0.627 216 A CB -0.570 18.397 19.000 -0.055 0.000 0.818 216 A HN 0.471 nan 8.150 nan 0.000 0.445 217 I N -1.268 119.445 120.570 0.239 0.000 3.001 217 I HA 0.124 4.297 4.170 0.005 0.000 0.268 217 I C 1.488 177.640 176.117 0.058 0.000 1.267 217 I CA 1.357 62.774 61.300 0.195 0.000 1.472 217 I CB 0.054 38.074 38.000 0.033 0.000 1.089 217 I HN 0.540 nan 8.210 nan 0.000 0.468 218 G N 0.285 109.099 108.800 0.023 0.000 2.159 218 G HA2 -0.327 3.636 3.960 0.005 0.000 0.227 218 G HA3 -0.327 3.636 3.960 0.005 0.000 0.227 218 G C 1.298 176.174 174.900 -0.039 0.000 0.986 218 G CA 0.353 45.449 45.100 -0.007 0.000 0.651 218 G HN 0.383 nan 8.290 nan 0.000 0.523 219 R N -0.194 120.266 120.500 -0.068 0.000 2.153 219 R HA 0.104 4.447 4.340 0.005 0.000 0.218 219 R C 0.897 177.133 176.300 -0.107 0.000 1.072 219 R CA 0.767 56.808 56.100 -0.098 0.000 0.990 219 R CB 0.007 30.226 30.300 -0.136 0.000 0.889 219 R HN 0.308 nan 8.270 nan 0.000 0.452 220 R N 0.244 120.674 120.500 -0.116 0.000 2.670 220 R HA 0.154 4.497 4.340 0.005 0.000 0.289 220 R C 0.355 176.653 176.300 -0.004 0.000 0.965 220 R CA -0.627 55.415 56.100 -0.096 0.000 0.899 220 R CB 1.415 31.562 30.300 -0.256 0.000 1.173 220 R HN 0.014 nan 8.270 nan 0.000 0.456 221 E N 1.065 121.288 120.200 0.038 0.000 2.031 221 E HA -0.036 4.317 4.350 0.005 0.000 0.193 221 E C 0.345 176.987 176.600 0.071 0.000 0.994 221 E CA 1.298 57.725 56.400 0.046 0.000 0.800 221 E CB 0.132 29.859 29.700 0.045 0.000 0.752 221 E HN 0.641 nan 8.360 nan 0.000 0.447 222 A N 0.084 122.982 122.820 0.130 0.000 2.612 222 A HA 0.485 4.808 4.320 0.005 0.000 0.293 222 A C -1.414 176.302 177.584 0.220 0.000 1.075 222 A CA -0.799 51.322 52.037 0.140 0.000 0.680 222 A CB 1.041 20.087 19.000 0.076 0.000 1.279 222 A HN 0.098 nan 8.150 nan 0.000 0.411 223 L N 0.942 122.266 121.223 0.169 0.000 2.331 223 L HA 0.428 4.771 4.340 0.005 0.000 0.278 223 L C -0.248 176.558 176.870 -0.106 0.000 1.106 223 L CA 0.206 55.056 54.840 0.017 0.000 0.824 223 L CB 0.243 42.311 42.059 0.016 0.000 1.142 223 L HN 0.651 nan 8.230 nan 0.000 0.443 224 N N 3.562 122.053 118.700 -0.348 0.000 2.419 224 N HA 0.370 5.113 4.740 0.005 0.000 0.264 224 N C -1.211 173.992 175.510 -0.512 0.000 1.031 224 N CA -0.609 52.288 53.050 -0.256 0.000 0.951 224 N CB 1.480 39.906 38.487 -0.102 0.000 1.101 224 N HN 0.402 nan 8.380 nan 0.000 0.488 225 V N 3.964 123.728 119.914 -0.251 0.000 2.385 225 V HA 0.167 4.290 4.120 0.005 0.000 0.269 225 V C -0.080 175.982 176.094 -0.053 0.000 1.043 225 V CA -0.454 61.694 62.300 -0.253 0.000 0.906 225 V CB -0.195 31.581 31.823 -0.080 0.000 0.995 225 V HN 0.655 nan 8.190 nan 0.000 0.467 226 F N 4.475 124.448 119.950 0.037 0.000 2.679 226 F HA 0.474 5.004 4.527 0.005 0.000 0.351 226 F C 1.338 177.222 175.800 0.140 0.000 1.279 226 F CA 0.234 58.277 58.000 0.071 0.000 1.227 226 F CB -0.112 38.929 39.000 0.069 0.000 1.623 226 F HN 0.777 nan 8.300 nan 0.000 0.666 227 G N 2.623 111.574 108.800 0.252 0.000 2.721 227 G HA2 -0.251 3.712 3.960 0.005 0.000 0.686 227 G HA3 -0.251 3.712 3.960 0.005 0.000 0.686 227 G C -0.340 174.642 174.900 0.136 0.000 1.236 227 G CA -0.503 44.675 45.100 0.130 0.000 0.786 227 G HN 0.741 nan 8.290 nan 0.000 0.616 228 N N -0.122 118.611 118.700 0.054 0.000 2.377 228 N HA 0.198 4.941 4.740 0.005 0.000 0.259 228 N C 0.311 175.841 175.510 0.034 0.000 1.332 228 N CA 0.549 53.646 53.050 0.078 0.000 0.877 228 N CB 0.746 39.280 38.487 0.078 0.000 1.299 228 N HN 0.659 nan 8.380 nan 0.000 0.501 229 D N -0.937 119.421 120.400 -0.070 0.000 2.593 229 D HA 0.113 4.756 4.640 0.005 0.000 0.241 229 D C -0.438 175.779 176.300 -0.139 0.000 1.257 229 D CA -0.524 53.416 54.000 -0.099 0.000 0.828 229 D CB -0.611 40.117 40.800 -0.122 0.000 1.049 229 D HN 0.099 nan 8.370 nan 0.000 0.490 230 Y N 0.544 120.869 120.300 0.041 0.000 2.289 230 Y HA 0.298 4.851 4.550 0.005 0.000 0.332 230 Y C 1.029 176.951 175.900 0.038 0.000 1.324 230 Y CA -0.614 57.511 58.100 0.041 0.000 1.478 230 Y CB 0.628 39.117 38.460 0.048 0.000 1.378 230 Y HN -0.200 nan 8.280 nan 0.000 0.558 231 D N 0.814 121.355 120.400 0.235 0.000 2.994 231 D HA 0.106 4.749 4.640 0.005 0.000 0.240 231 D C -0.332 176.046 176.300 0.130 0.000 1.195 231 D CA 0.114 54.198 54.000 0.140 0.000 0.957 231 D CB -0.620 40.245 40.800 0.109 0.000 1.105 231 D HN 0.529 nan 8.370 nan 0.000 0.477 232 T N -3.753 110.882 114.554 0.135 0.000 2.930 232 T HA 0.310 4.663 4.350 0.005 0.000 0.290 232 T C 1.290 176.038 174.700 0.079 0.000 1.052 232 T CA -0.820 61.342 62.100 0.103 0.000 1.017 232 T CB 1.976 70.907 68.868 0.105 0.000 1.137 232 T HN -0.051 nan 8.240 nan 0.000 0.511 233 E N 0.717 120.951 120.200 0.057 0.000 2.171 233 E HA -0.186 4.168 4.350 0.005 0.000 0.197 233 E C 0.877 177.504 176.600 0.046 0.000 0.997 233 E CA 1.772 58.197 56.400 0.042 0.000 0.810 233 E CB -0.082 29.632 29.700 0.023 0.000 0.738 233 E HN 0.854 nan 8.360 nan 0.000 0.467 234 D N -1.784 118.648 120.400 0.054 0.000 2.469 234 D HA 0.104 4.748 4.640 0.005 0.000 0.215 234 D C 1.232 177.574 176.300 0.070 0.000 1.154 234 D CA 0.538 54.569 54.000 0.052 0.000 0.832 234 D CB 0.653 41.475 40.800 0.037 0.000 1.008 234 D HN 0.159 nan 8.370 nan 0.000 0.506 235 G N 0.269 109.127 108.800 0.098 0.000 2.253 235 G HA2 -0.280 3.683 3.960 0.005 0.000 0.251 235 G HA3 -0.280 3.683 3.960 0.005 0.000 0.251 235 G C 0.562 175.588 174.900 0.210 0.000 0.998 235 G CA 0.688 45.868 45.100 0.132 0.000 0.621 235 G HN 0.878 nan 8.290 nan 0.000 0.524 236 T N -0.717 113.933 114.554 0.159 0.000 2.934 236 T HA 0.668 5.021 4.350 0.005 0.000 0.283 236 T C 0.981 175.759 174.700 0.129 0.000 1.005 236 T CA 0.412 62.617 62.100 0.174 0.000 1.041 236 T CB 1.815 70.722 68.868 0.066 0.000 1.042 236 T HN 1.557 nan 8.240 nan 0.000 0.505 237 G N 0.371 109.207 108.800 0.060 0.000 2.414 237 G HA2 0.456 4.419 3.960 0.005 0.000 0.236 237 G HA3 0.456 4.419 3.960 0.005 0.000 0.236 237 G C -0.614 174.298 174.900 0.019 0.000 1.293 237 G CA -0.497 44.547 45.100 -0.093 0.000 0.869 237 G HN 0.798 nan 8.290 nan 0.000 0.556 238 V N 4.227 124.148 119.914 0.011 0.000 2.495 238 V HA 0.658 4.781 4.120 0.005 0.000 0.298 238 V C -0.109 176.030 176.094 0.075 0.000 1.031 238 V CA -0.795 61.556 62.300 0.084 0.000 0.871 238 V CB 1.615 33.489 31.823 0.085 0.000 0.988 238 V HN 0.795 nan 8.190 nan 0.000 0.432 239 R N 1.865 122.403 120.500 0.062 0.000 2.774 239 R HA 0.396 4.739 4.340 0.005 0.000 0.272 239 R C -1.276 174.920 176.300 -0.173 0.000 1.000 239 R CA -0.882 55.133 56.100 -0.142 0.000 0.906 239 R CB 1.867 31.852 30.300 -0.524 0.000 1.227 239 R HN 0.679 nan 8.270 nan 0.000 0.468 240 D N 1.864 122.214 120.400 -0.084 0.000 2.468 240 D HA 0.138 4.781 4.640 0.005 0.000 0.218 240 D C -0.709 175.572 176.300 -0.032 0.000 1.155 240 D CA -0.216 53.789 54.000 0.008 0.000 0.924 240 D CB -0.123 40.695 40.800 0.031 0.000 1.029 240 D HN 0.243 nan 8.370 nan 0.000 0.515 241 Y N 2.855 123.289 120.300 0.224 0.000 2.402 241 Y HA 0.247 4.800 4.550 0.005 0.000 0.333 241 Y C 0.798 176.810 175.900 0.186 0.000 1.076 241 Y CA -0.315 57.902 58.100 0.195 0.000 1.299 241 Y CB 0.884 39.437 38.460 0.154 0.000 1.197 241 Y HN 0.292 nan 8.280 nan 0.000 0.517 242 I N 3.495 124.239 120.570 0.290 0.000 2.545 242 I HA 0.263 4.436 4.170 0.005 0.000 0.292 242 I C -0.580 175.667 176.117 0.217 0.000 1.040 242 I CA -0.936 60.517 61.300 0.255 0.000 1.068 242 I CB 0.973 39.135 38.000 0.270 0.000 1.251 242 I HN 0.617 nan 8.210 nan 0.000 0.424 243 H N 6.541 125.683 119.070 0.120 0.000 2.929 243 H HA 0.025 4.584 4.556 0.005 0.000 0.317 243 H C 0.861 176.185 175.328 -0.006 0.000 1.031 243 H CA 0.782 56.864 56.048 0.057 0.000 1.466 243 H CB 1.910 31.700 29.762 0.046 0.000 1.482 243 H HN 0.665 nan 8.280 nan 0.000 0.561 244 V N 5.945 125.821 119.914 -0.064 0.000 2.546 244 V HA -0.231 3.892 4.120 0.005 0.000 0.254 244 V C 1.986 178.047 176.094 -0.055 0.000 1.076 244 V CA 1.848 63.995 62.300 -0.255 0.000 1.087 244 V CB -0.292 31.058 31.823 -0.788 0.000 0.674 244 V HN 0.637 nan 8.190 nan 0.000 0.470 245 V N -0.050 120.040 119.914 0.294 0.000 2.358 245 V HA -0.168 3.955 4.120 0.005 0.000 0.246 245 V C 2.333 178.522 176.094 0.159 0.000 1.047 245 V CA 2.271 64.680 62.300 0.181 0.000 1.035 245 V CB -0.655 31.217 31.823 0.082 0.000 0.658 245 V HN 0.582 nan 8.190 nan 0.000 0.452 246 D N -0.215 120.302 120.400 0.195 0.000 2.117 246 D HA -0.127 4.516 4.640 0.005 0.000 0.198 246 D C 2.041 178.621 176.300 0.467 0.000 0.982 246 D CA 1.036 55.229 54.000 0.322 0.000 0.828 246 D CB -0.128 40.850 40.800 0.296 0.000 0.967 246 D HN 0.295 nan 8.370 nan 0.000 0.464 247 L N 1.099 122.489 121.223 0.278 0.000 2.013 247 L HA -0.205 4.138 4.340 0.005 0.000 0.212 247 L C 2.290 179.253 176.870 0.154 0.000 1.073 247 L CA 1.937 56.842 54.840 0.109 0.000 0.753 247 L CB -0.516 41.485 42.059 -0.097 0.000 0.890 247 L HN -0.038 nan 8.230 nan 0.000 0.432 248 A N -0.834 122.036 122.820 0.083 0.000 1.908 248 A HA -0.263 4.060 4.320 0.005 0.000 0.218 248 A C 2.297 179.991 177.584 0.183 0.000 1.181 248 A CA 2.064 54.142 52.037 0.069 0.000 0.627 248 A CB -0.543 18.463 19.000 0.011 0.000 0.818 248 A HN 0.485 nan 8.150 nan 0.000 0.445 249 K N -0.760 119.767 120.400 0.212 0.000 2.209 249 K HA -0.098 4.225 4.320 0.005 0.000 0.204 249 K C 1.976 178.681 176.600 0.174 0.000 1.048 249 K CA 0.908 57.338 56.287 0.239 0.000 0.940 249 K CB -0.401 32.289 32.500 0.316 0.000 0.729 249 K HN 0.494 nan 8.250 nan 0.000 0.451 250 G N 0.337 109.114 108.800 -0.039 0.000 2.448 250 G HA2 -0.235 3.728 3.960 0.005 0.000 0.219 250 G HA3 -0.235 3.728 3.960 0.005 0.000 0.219 250 G C 0.900 175.577 174.900 -0.371 0.000 1.127 250 G CA 0.812 45.476 45.100 -0.726 0.000 0.766 250 G HN 0.343 nan 8.290 nan 0.000 0.552 251 H N -0.101 118.874 119.070 -0.158 0.000 2.462 251 H HA 0.168 4.727 4.556 0.005 0.000 0.292 251 H C 2.470 177.743 175.328 -0.091 0.000 1.049 251 H CA 0.804 56.801 56.048 -0.085 0.000 1.334 251 H CB 0.057 29.823 29.762 0.006 0.000 1.404 251 H HN 0.340 nan 8.280 nan 0.000 0.544 252 I N -0.176 120.418 120.570 0.041 0.000 2.406 252 I HA -0.148 4.025 4.170 0.005 0.000 0.249 252 I C 2.476 178.611 176.117 0.030 0.000 1.122 252 I CA 0.793 62.090 61.300 -0.006 0.000 1.431 252 I CB -0.252 37.788 38.000 0.067 0.000 1.087 252 I HN 0.279 nan 8.210 nan 0.000 0.424 253 A N 0.982 123.816 122.820 0.023 0.000 1.930 253 A HA -0.116 4.207 4.320 0.005 0.000 0.217 253 A C 2.551 180.119 177.584 -0.027 0.000 1.175 253 A CA 1.685 53.736 52.037 0.022 0.000 0.627 253 A CB -0.654 18.360 19.000 0.025 0.000 0.815 253 A HN 0.410 nan 8.150 nan 0.000 0.443 254 A N -0.167 122.605 122.820 -0.080 0.000 1.933 254 A HA -0.048 4.275 4.320 0.005 0.000 0.218 254 A C 2.153 179.742 177.584 0.009 0.000 1.175 254 A CA 1.449 53.458 52.037 -0.047 0.000 0.628 254 A CB -0.575 18.372 19.000 -0.089 0.000 0.814 254 A HN 0.478 nan 8.150 nan 0.000 0.444 255 L N -1.101 120.121 121.223 -0.002 0.000 2.017 255 L HA -0.213 4.130 4.340 0.005 0.000 0.208 255 L C 2.897 179.815 176.870 0.080 0.000 1.073 255 L CA 1.592 56.445 54.840 0.021 0.000 0.745 255 L CB -0.479 41.546 42.059 -0.057 0.000 0.894 255 L HN 0.370 nan 8.230 nan 0.000 0.432 256 R N -0.147 120.410 120.500 0.094 0.000 2.096 256 R HA -0.195 4.148 4.340 0.005 0.000 0.235 256 R C 2.300 178.648 176.300 0.080 0.000 1.127 256 R CA 1.159 57.322 56.100 0.106 0.000 0.968 256 R CB -0.211 30.151 30.300 0.104 0.000 0.861 256 R HN 0.098 nan 8.270 nan 0.000 0.440 257 K N 1.251 121.691 120.400 0.066 0.000 2.057 257 K HA -0.083 4.240 4.320 0.005 0.000 0.207 257 K C 1.896 178.549 176.600 0.089 0.000 1.049 257 K CA 1.195 57.528 56.287 0.077 0.000 0.931 257 K CB -0.307 32.245 32.500 0.088 0.000 0.714 257 K HN 0.085 nan 8.250 nan 0.000 0.440 258 L N 0.601 121.875 121.223 0.085 0.000 2.079 258 L HA -0.225 4.119 4.340 0.005 0.000 0.210 258 L C 2.078 178.992 176.870 0.073 0.000 1.081 258 L CA 1.213 56.102 54.840 0.082 0.000 0.752 258 L CB -0.468 41.636 42.059 0.075 0.000 0.896 258 L HN 0.120 nan 8.230 nan 0.000 0.433 259 K N 0.460 120.905 120.400 0.074 0.000 2.281 259 K HA -0.169 4.154 4.320 0.005 0.000 0.203 259 K C 1.625 178.260 176.600 0.059 0.000 1.046 259 K CA 1.106 57.433 56.287 0.067 0.000 0.938 259 K CB -0.246 32.297 32.500 0.072 0.000 0.737 259 K HN 0.519 nan 8.250 nan 0.000 0.458 260 E N 0.866 121.105 120.200 0.064 0.000 2.511 260 E HA -0.058 4.295 4.350 0.005 0.000 0.196 260 E C -0.353 176.281 176.600 0.057 0.000 1.066 260 E CA -0.114 56.322 56.400 0.060 0.000 0.871 260 E CB 0.128 29.868 29.700 0.067 0.000 0.863 260 E HN 0.104 nan 8.360 nan 0.000 0.520 261 Q N -0.884 118.951 119.800 0.059 0.000 2.464 261 Q HA -0.199 4.144 4.340 0.005 0.000 0.304 261 Q C 0.975 177.014 176.000 0.065 0.000 1.401 261 Q CA 0.950 56.786 55.803 0.056 0.000 0.806 261 Q CB -2.973 25.791 28.738 0.044 0.000 1.134 261 Q HN 0.626 nan 8.270 nan 0.000 0.411 262 C N -2.828 116.519 119.300 0.078 0.000 2.472 262 C HA 0.447 4.910 4.460 0.005 0.000 0.278 262 C C 1.632 176.670 174.990 0.080 0.000 1.447 262 C CA 0.527 59.596 59.018 0.085 0.000 1.773 262 C CB -1.041 26.766 27.740 0.110 0.000 1.793 262 C HN 1.121 nan 8.230 nan 0.000 0.544 263 G N -0.357 108.495 108.800 0.086 0.000 2.539 263 G HA2 -0.285 3.678 3.960 0.005 0.000 0.256 263 G HA3 -0.285 3.678 3.960 0.005 0.000 0.256 263 G C -0.156 174.790 174.900 0.078 0.000 1.233 263 G CA 0.027 45.179 45.100 0.086 0.000 0.936 263 G HN 1.226 nan 8.290 nan 0.000 0.571 264 C N 2.869 122.194 119.300 0.041 0.000 2.325 264 C HA 0.806 5.269 4.460 0.005 0.000 0.347 264 C C 0.365 175.338 174.990 -0.028 0.000 1.263 264 C CA -0.589 58.433 59.018 0.006 0.000 1.806 264 C CB -0.776 26.946 27.740 -0.029 0.000 2.405 264 C HN 0.688 nan 8.230 nan 0.000 0.537 265 R N 5.734 126.200 120.500 -0.057 0.000 2.750 265 R HA 0.680 5.023 4.340 0.005 0.000 0.281 265 R C -1.226 174.860 176.300 -0.357 0.000 0.972 265 R CA -0.607 55.370 56.100 -0.205 0.000 0.912 265 R CB 1.573 31.796 30.300 -0.128 0.000 1.187 265 R HN 0.711 nan 8.270 nan 0.000 0.464 266 I N 2.572 122.784 120.570 -0.596 0.000 2.498 266 I HA 0.447 4.620 4.170 0.005 0.000 0.290 266 I C -1.161 174.564 176.117 -0.654 0.000 1.032 266 I CA -0.840 60.193 61.300 -0.445 0.000 1.073 266 I CB 1.652 39.537 38.000 -0.192 0.000 1.251 266 I HN 0.451 nan 8.210 nan 0.000 0.426 267 Y N 3.515 123.845 120.300 0.051 0.000 2.504 267 Y HA 0.380 4.933 4.550 0.005 0.000 0.344 267 Y C -0.044 175.926 175.900 0.116 0.000 1.023 267 Y CA -1.130 57.020 58.100 0.083 0.000 1.020 267 Y CB 1.591 40.074 38.460 0.038 0.000 1.282 267 Y HN 0.436 nan 8.280 nan 0.000 0.454 268 N N 2.337 121.267 118.700 0.384 0.000 2.530 268 N HA 0.383 5.126 4.740 0.005 0.000 0.277 268 N C -1.135 174.590 175.510 0.359 0.000 1.168 268 N CA -0.130 53.191 53.050 0.451 0.000 0.979 268 N CB 0.996 39.767 38.487 0.474 0.000 1.141 268 N HN 0.569 nan 8.380 nan 0.000 0.459 269 L N 1.668 123.133 121.223 0.403 0.000 2.384 269 L HA 0.560 4.903 4.340 0.005 0.000 0.261 269 L C 0.553 177.695 176.870 0.453 0.000 1.024 269 L CA -0.540 54.449 54.840 0.248 0.000 0.899 269 L CB 1.073 43.141 42.059 0.015 0.000 1.243 269 L HN 0.532 nan 8.230 nan 0.000 0.449 270 G N -0.226 108.790 108.800 0.359 0.000 2.708 270 G HA2 0.418 4.381 3.960 0.005 0.000 0.289 270 G HA3 0.418 4.381 3.960 0.005 0.000 0.289 270 G C 0.432 175.401 174.900 0.116 0.000 1.416 270 G CA 0.228 45.392 45.100 0.106 0.000 0.829 270 G HN 0.355 nan 8.290 nan 0.000 0.480 271 T N -3.748 110.824 114.554 0.031 0.000 3.051 271 T HA 0.380 4.733 4.350 0.005 0.000 0.255 271 T C 1.855 176.525 174.700 -0.049 0.000 1.085 271 T CA 1.223 63.326 62.100 0.006 0.000 1.109 271 T CB 0.243 69.140 68.868 0.047 0.000 0.921 271 T HN 2.402 nan 8.240 nan 0.000 0.488 272 G N 0.709 109.456 108.800 -0.089 0.000 2.175 272 G HA2 -0.193 3.771 3.960 0.005 0.000 0.244 272 G HA3 -0.193 3.771 3.960 0.005 0.000 0.244 272 G C 0.170 174.989 174.900 -0.134 0.000 0.982 272 G CA 0.148 45.201 45.100 -0.078 0.000 0.641 272 G HN 0.756 nan 8.290 nan 0.000 0.527 273 T N 0.932 115.386 114.554 -0.166 0.000 2.779 273 T HA 0.636 4.989 4.350 0.005 0.000 0.280 273 T C 0.506 174.973 174.700 -0.388 0.000 0.987 273 T CA 0.281 62.185 62.100 -0.328 0.000 0.966 273 T CB 1.788 70.498 68.868 -0.263 0.000 0.933 273 T HN 1.012 nan 8.240 nan 0.000 0.442 274 G N 1.843 110.267 108.800 -0.627 0.000 2.389 274 G HA2 0.632 4.595 3.960 0.005 0.000 0.328 274 G HA3 0.632 4.595 3.960 0.005 0.000 0.328 274 G C -1.657 172.954 174.900 -0.481 0.000 1.133 274 G CA -0.374 44.477 45.100 -0.416 0.000 0.891 274 G HN 0.581 nan 8.290 nan 0.000 0.485 275 Y N 0.067 120.417 120.300 0.083 0.000 2.477 275 Y HA 0.513 5.066 4.550 0.005 0.000 0.347 275 Y C 0.744 176.735 175.900 0.151 0.000 0.981 275 Y CA -0.824 57.342 58.100 0.110 0.000 1.033 275 Y CB 2.425 40.975 38.460 0.149 0.000 1.245 275 Y HN 0.733 nan 8.280 nan 0.000 0.455 276 S N -0.018 115.823 115.700 0.234 0.000 2.669 276 S HA 0.294 4.767 4.470 0.005 0.000 0.270 276 S C 0.865 175.527 174.600 0.103 0.000 1.225 276 S CA -0.582 57.705 58.200 0.145 0.000 0.991 276 S CB 1.045 64.292 63.200 0.078 0.000 0.987 276 S HN 0.468 nan 8.310 nan 0.000 0.552 277 V N 1.586 121.528 119.914 0.046 0.000 2.282 277 V HA -0.204 3.919 4.120 0.005 0.000 0.249 277 V C 2.426 178.439 176.094 -0.136 0.000 1.057 277 V CA 2.168 64.441 62.300 -0.045 0.000 1.032 277 V CB -1.242 30.535 31.823 -0.077 0.000 0.645 277 V HN 0.806 nan 8.190 nan 0.000 0.447 278 L N -0.682 120.449 121.223 -0.153 0.000 2.083 278 L HA -0.233 4.110 4.340 0.005 0.000 0.209 278 L C 2.672 179.461 176.870 -0.135 0.000 1.083 278 L CA 1.603 56.311 54.840 -0.219 0.000 0.752 278 L CB -0.702 41.244 42.059 -0.188 0.000 0.899 278 L HN 0.394 nan 8.230 nan 0.000 0.433 279 Q N -0.782 118.985 119.800 -0.055 0.000 2.124 279 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 279 Q C 2.344 178.269 176.000 -0.124 0.000 0.977 279 Q CA 1.200 56.983 55.803 -0.033 0.000 0.850 279 Q CB -0.055 28.748 28.738 0.108 0.000 0.901 279 Q HN 0.423 nan 8.270 nan 0.000 0.429 280 M N -0.166 119.344 119.600 -0.150 0.000 2.132 280 M HA -0.119 4.364 4.480 0.005 0.000 0.263 280 M C 2.276 178.452 176.300 -0.207 0.000 1.065 280 M CA 1.093 56.244 55.300 -0.249 0.000 1.122 280 M CB -0.875 31.512 32.600 -0.356 0.000 1.365 280 M HN 0.074 nan 8.290 nan 0.000 0.411 281 V N 0.629 120.432 119.914 -0.184 0.000 2.295 281 V HA -0.299 3.824 4.120 0.005 0.000 0.246 281 V C 2.552 178.566 176.094 -0.133 0.000 1.049 281 V CA 2.211 64.415 62.300 -0.159 0.000 1.024 281 V CB -0.942 30.762 31.823 -0.199 0.000 0.648 281 V HN 0.568 nan 8.190 nan 0.000 0.447 282 Q N 0.326 120.050 119.800 -0.127 0.000 2.084 282 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 282 Q C 2.169 178.097 176.000 -0.121 0.000 0.978 282 Q CA 2.184 57.926 55.803 -0.101 0.000 0.844 282 Q CB -0.377 28.315 28.738 -0.077 0.000 0.898 282 Q HN 0.583 nan 8.270 nan 0.000 0.426 283 A N 0.593 123.324 122.820 -0.149 0.000 1.972 283 A HA -0.146 4.177 4.320 0.005 0.000 0.219 283 A C 2.054 179.543 177.584 -0.158 0.000 1.169 283 A CA 1.448 53.387 52.037 -0.163 0.000 0.635 283 A CB -0.415 18.451 19.000 -0.223 0.000 0.810 283 A HN 0.462 nan 8.150 nan 0.000 0.446 284 M N -0.629 118.874 119.600 -0.162 0.000 2.254 284 M HA -0.055 4.428 4.480 0.005 0.000 0.265 284 M C 1.823 177.987 176.300 -0.226 0.000 1.066 284 M CA 1.120 56.320 55.300 -0.167 0.000 1.123 284 M CB -1.154 31.367 32.600 -0.131 0.000 1.388 284 M HN 0.534 nan 8.290 nan 0.000 0.425 285 E N 0.136 120.224 120.200 -0.187 0.000 2.072 285 E HA -0.163 4.190 4.350 0.005 0.000 0.191 285 E C 2.029 178.502 176.600 -0.212 0.000 0.985 285 E CA 0.954 57.235 56.400 -0.198 0.000 0.801 285 E CB 0.108 29.733 29.700 -0.125 0.000 0.750 285 E HN 0.482 nan 8.360 nan 0.000 0.452 286 K N 0.452 120.752 120.400 -0.167 0.000 2.026 286 K HA -0.108 4.215 4.320 0.005 0.000 0.208 286 K C 2.224 178.720 176.600 -0.174 0.000 1.048 286 K CA 1.098 57.299 56.287 -0.144 0.000 0.929 286 K CB -0.146 32.290 32.500 -0.107 0.000 0.713 286 K HN 0.024 nan 8.250 nan 0.000 0.439 287 A N 1.517 124.223 122.820 -0.189 0.000 1.902 287 A HA -0.176 4.147 4.320 0.005 0.000 0.217 287 A C 2.200 179.541 177.584 -0.405 0.000 1.181 287 A CA 2.276 54.202 52.037 -0.184 0.000 0.623 287 A CB -0.574 18.369 19.000 -0.095 0.000 0.818 287 A HN 0.414 nan 8.150 nan 0.000 0.443 288 S N -2.189 113.063 115.700 -0.746 0.000 2.478 288 S HA 0.350 4.823 4.470 0.005 0.000 0.222 288 S C 1.552 175.663 174.600 -0.815 0.000 1.008 288 S CA 1.185 58.467 58.200 -1.531 0.000 0.928 288 S CB -0.311 61.669 63.200 -2.033 0.000 0.781 288 S HN 1.970 nan 8.310 nan 0.000 0.518 289 G N 1.270 109.798 108.800 -0.453 0.000 2.155 289 G HA2 -0.220 3.743 3.960 0.005 0.000 0.257 289 G HA3 -0.220 3.743 3.960 0.005 0.000 0.257 289 G C -0.043 174.715 174.900 -0.236 0.000 0.983 289 G CA 0.536 45.481 45.100 -0.258 0.000 0.676 289 G HN 0.550 nan 8.290 nan 0.000 0.528 290 K N -0.046 120.159 120.400 -0.325 0.000 2.238 290 K HA 0.569 4.893 4.320 0.005 0.000 0.239 290 K C 0.259 176.757 176.600 -0.171 0.000 0.987 290 K CA -0.767 55.383 56.287 -0.229 0.000 0.857 290 K CB 1.486 33.827 32.500 -0.264 0.000 1.154 290 K HN 0.195 nan 8.250 nan 0.000 0.439 291 K N 1.245 121.583 120.400 -0.104 0.000 2.118 291 K HA 0.461 4.784 4.320 0.005 0.000 0.267 291 K C -0.109 176.462 176.600 -0.048 0.000 0.991 291 K CA -0.429 55.818 56.287 -0.066 0.000 0.916 291 K CB 0.817 33.292 32.500 -0.042 0.000 1.041 291 K HN 0.428 nan 8.250 nan 0.000 0.455 292 I N 4.775 125.336 120.570 -0.016 0.000 2.595 292 I HA 0.195 4.369 4.170 0.005 0.000 0.275 292 I C -2.268 173.906 176.117 0.094 0.000 1.092 292 I CA -2.205 59.109 61.300 0.023 0.000 1.145 292 I CB 1.262 39.261 38.000 -0.000 0.000 1.276 292 I HN 0.270 nan 8.210 nan 0.000 0.497 293 P HA 0.147 nan 4.420 nan 0.000 0.269 293 P C -1.285 176.092 177.300 0.129 0.000 1.215 293 P CA 0.268 63.392 63.100 0.040 0.000 0.780 293 P CB 0.343 32.036 31.700 -0.012 0.000 0.898 294 Y N -1.750 118.539 120.300 -0.019 0.000 2.597 294 Y HA 0.714 5.267 4.550 0.005 0.000 0.340 294 Y C -1.129 174.755 175.900 -0.026 0.000 1.097 294 Y CA -1.304 56.778 58.100 -0.031 0.000 1.037 294 Y CB 1.755 40.185 38.460 -0.049 0.000 1.305 294 Y HN 0.160 nan 8.280 nan 0.000 0.463 295 K N 2.313 122.785 120.400 0.121 0.000 2.443 295 K HA 0.613 4.936 4.320 0.005 0.000 0.252 295 K C -1.672 175.002 176.600 0.122 0.000 0.933 295 K CA -1.159 55.158 56.287 0.051 0.000 0.792 295 K CB 3.170 35.681 32.500 0.018 0.000 1.185 295 K HN 0.545 nan 8.250 nan 0.000 0.425 296 V N 3.621 123.607 119.914 0.120 0.000 2.432 296 V HA 0.198 4.321 4.120 0.005 0.000 0.271 296 V C 0.411 176.561 176.094 0.092 0.000 1.046 296 V CA -0.503 61.869 62.300 0.120 0.000 0.945 296 V CB 0.816 32.712 31.823 0.122 0.000 0.992 296 V HN 0.633 nan 8.190 nan 0.000 0.471 297 V N 2.576 122.562 119.914 0.120 0.000 3.184 297 V HA 0.997 5.120 4.120 0.005 0.000 0.308 297 V C 0.437 176.609 176.094 0.131 0.000 1.243 297 V CA -0.859 61.517 62.300 0.128 0.000 1.058 297 V CB 1.450 33.374 31.823 0.169 0.000 1.183 297 V HN 0.921 nan 8.190 nan 0.000 0.471 298 A N 0.332 123.211 122.820 0.097 0.000 2.406 298 A HA 0.460 4.783 4.320 0.005 0.000 0.243 298 A C 0.638 178.275 177.584 0.087 0.000 1.082 298 A CA -0.303 51.768 52.037 0.056 0.000 0.786 298 A CB -0.233 18.776 19.000 0.015 0.000 1.029 298 A HN 0.859 nan 8.150 nan 0.000 0.495 299 R N -0.069 120.458 120.500 0.044 0.000 2.679 299 R HA 0.170 4.514 4.340 0.005 0.000 0.268 299 R C 0.477 176.786 176.300 0.016 0.000 1.044 299 R CA 0.006 56.162 56.100 0.092 0.000 1.105 299 R CB 0.379 30.695 30.300 0.026 0.000 0.989 299 R HN 0.743 nan 8.270 nan 0.000 0.447 300 R N 1.696 122.199 120.500 0.004 0.000 2.357 300 R HA 0.010 4.353 4.340 0.005 0.000 0.296 300 R C -0.296 175.963 176.300 -0.068 0.000 1.052 300 R CA -0.483 55.497 56.100 -0.201 0.000 0.988 300 R CB 0.845 30.915 30.300 -0.384 0.000 1.025 300 R HN 0.469 nan 8.270 nan 0.000 0.469 301 E N 2.327 122.467 120.200 -0.099 0.000 2.694 301 E HA -0.093 4.260 4.350 0.005 0.000 0.250 301 E C 0.563 177.146 176.600 -0.028 0.000 0.963 301 E CA 1.707 58.076 56.400 -0.052 0.000 0.949 301 E CB 0.407 30.066 29.700 -0.068 0.000 0.911 301 E HN 0.949 nan 8.360 nan 0.000 0.500 302 G N 4.158 112.958 108.800 0.001 0.000 2.168 302 G HA2 -0.270 3.693 3.960 0.005 0.000 0.257 302 G HA3 -0.270 3.693 3.960 0.005 0.000 0.257 302 G C 0.101 175.013 174.900 0.020 0.000 0.997 302 G CA 0.433 45.537 45.100 0.007 0.000 0.708 302 G HN 0.534 nan 8.290 nan 0.000 0.520 303 D N -0.427 120.004 120.400 0.052 0.000 2.345 303 D HA 0.489 5.132 4.640 0.005 0.000 0.247 303 D C 0.652 176.958 176.300 0.009 0.000 1.108 303 D CA -0.154 53.871 54.000 0.042 0.000 0.894 303 D CB 1.680 42.539 40.800 0.098 0.000 1.203 303 D HN 0.047 nan 8.370 nan 0.000 0.430 304 V N 2.130 121.998 119.914 -0.077 0.000 2.743 304 V HA 0.345 4.468 4.120 0.005 0.000 0.301 304 V C 1.285 177.178 176.094 -0.334 0.000 1.057 304 V CA -0.120 62.110 62.300 -0.118 0.000 1.006 304 V CB 1.664 33.436 31.823 -0.086 0.000 1.024 304 V HN 0.756 nan 8.190 nan 0.000 0.473 305 A N 3.797 126.415 122.820 -0.337 0.000 1.855 305 A HA 0.433 4.756 4.320 0.005 0.000 0.215 305 A C 0.974 178.392 177.584 -0.276 0.000 1.191 305 A CA 1.517 53.239 52.037 -0.524 0.000 0.613 305 A CB -0.175 18.778 19.000 -0.079 0.000 0.829 305 A HN 1.349 nan 8.150 nan 0.000 0.442 306 A N -2.517 120.232 122.820 -0.119 0.000 2.520 306 A HA 0.543 4.866 4.320 0.005 0.000 0.298 306 A C -1.005 176.552 177.584 -0.045 0.000 1.051 306 A CA 0.132 52.158 52.037 -0.019 0.000 0.690 306 A CB 0.995 20.043 19.000 0.081 0.000 1.281 306 A HN 1.103 nan 8.150 nan 0.000 0.402 307 C N 2.795 122.111 119.300 0.027 0.000 2.607 307 C HA 0.897 5.360 4.460 0.005 0.000 0.350 307 C C -1.816 173.282 174.990 0.181 0.000 1.101 307 C CA -0.630 58.386 59.018 -0.003 0.000 1.282 307 C CB 0.064 27.811 27.740 0.012 0.000 1.825 307 C HN 1.370 nan 8.230 nan 0.000 0.460 308 Y N 2.976 123.324 120.300 0.080 0.000 2.624 308 Y HA 0.821 5.374 4.550 0.005 0.000 0.334 308 Y C -0.386 175.370 175.900 -0.240 0.000 1.155 308 Y CA -0.582 57.486 58.100 -0.054 0.000 1.046 308 Y CB 0.584 38.973 38.460 -0.117 0.000 1.316 308 Y HN 0.884 nan 8.280 nan 0.000 0.457 309 A N 1.514 123.994 122.820 -0.566 0.000 2.282 309 A HA 0.492 4.815 4.320 0.005 0.000 0.319 309 A C -0.870 176.590 177.584 -0.206 0.000 1.121 309 A CA -0.831 50.792 52.037 -0.689 0.000 0.836 309 A CB 0.575 18.790 19.000 -1.307 0.000 1.146 309 A HN 0.896 nan 8.150 nan 0.000 0.494 310 N N 1.392 120.028 118.700 -0.107 0.000 2.485 310 N HA 0.372 5.115 4.740 0.005 0.000 0.243 310 N C -2.029 173.500 175.510 0.032 0.000 0.987 310 N CA -1.839 51.212 53.050 0.002 0.000 0.940 310 N CB 1.230 39.746 38.487 0.048 0.000 1.122 310 N HN 0.322 nan 8.380 nan 0.000 0.509 311 P HA 0.100 nan 4.420 nan 0.000 0.257 311 P C 0.443 177.811 177.300 0.113 0.000 1.281 311 P CA 0.129 63.283 63.100 0.091 0.000 0.826 311 P CB 0.475 32.204 31.700 0.048 0.000 1.237 312 S N 0.779 116.535 115.700 0.094 0.000 2.353 312 S HA -0.152 4.321 4.470 0.005 0.000 0.222 312 S C 1.772 176.447 174.600 0.125 0.000 1.035 312 S CA 1.114 59.368 58.200 0.091 0.000 1.025 312 S CB -1.101 62.145 63.200 0.077 0.000 0.902 312 S HN 0.148 nan 8.310 nan 0.000 0.440 313 L N 1.900 123.225 121.223 0.170 0.000 2.042 313 L HA -0.072 4.271 4.340 0.005 0.000 0.210 313 L C 2.376 179.386 176.870 0.233 0.000 1.076 313 L CA 1.933 56.910 54.840 0.227 0.000 0.749 313 L CB -0.976 41.255 42.059 0.286 0.000 0.893 313 L HN 0.265 nan 8.230 nan 0.000 0.432 314 A N -1.158 121.808 122.820 0.243 0.000 1.933 314 A HA -0.294 4.030 4.320 0.005 0.000 0.218 314 A C 2.315 179.965 177.584 0.109 0.000 1.175 314 A CA 1.838 53.943 52.037 0.112 0.000 0.628 314 A CB -0.705 18.470 19.000 0.293 0.000 0.814 314 A HN 0.679 nan 8.150 nan 0.000 0.444 315 Q N -0.673 119.209 119.800 0.136 0.000 2.050 315 Q HA -0.249 4.094 4.340 0.005 0.000 0.202 315 Q C 2.036 178.067 176.000 0.051 0.000 0.980 315 Q CA 1.973 57.822 55.803 0.077 0.000 0.840 315 Q CB -0.161 28.597 28.738 0.033 0.000 0.898 315 Q HN 0.662 nan 8.270 nan 0.000 0.424 316 E N 0.381 120.618 120.200 0.061 0.000 2.028 316 E HA -0.186 4.167 4.350 0.005 0.000 0.191 316 E C 1.642 178.273 176.600 0.051 0.000 0.988 316 E CA 1.906 58.341 56.400 0.058 0.000 0.799 316 E CB 0.092 29.838 29.700 0.077 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.447 317 E N -0.460 119.770 120.200 0.050 0.000 2.075 317 E HA 0.032 4.385 4.350 0.005 0.000 0.190 317 E C 2.132 178.676 176.600 -0.094 0.000 0.969 317 E CA 0.358 56.779 56.400 0.035 0.000 0.815 317 E CB 0.031 29.848 29.700 0.194 0.000 0.776 317 E HN 0.265 nan 8.360 nan 0.000 0.457 318 L N -0.021 121.032 121.223 -0.283 0.000 2.418 318 L HA 0.059 4.402 4.340 0.005 0.000 0.218 318 L C 1.140 177.988 176.870 -0.037 0.000 1.125 318 L CA 0.656 55.330 54.840 -0.277 0.000 0.835 318 L CB -0.033 41.769 42.059 -0.428 0.000 0.953 318 L HN 0.359 nan 8.230 nan 0.000 0.454 319 G N -0.245 108.565 108.800 0.016 0.000 2.160 319 G HA2 -0.315 3.648 3.960 0.005 0.000 0.251 319 G HA3 -0.315 3.648 3.960 0.005 0.000 0.251 319 G C -0.380 174.597 174.900 0.128 0.000 1.008 319 G CA 0.415 45.550 45.100 0.059 0.000 0.724 319 G HN 0.466 nan 8.290 nan 0.000 0.514 320 W N 0.799 122.058 121.300 -0.068 0.000 2.844 320 W HA 0.701 5.364 4.660 0.005 0.000 0.340 320 W C 0.165 176.669 176.519 -0.026 0.000 1.093 320 W CA -0.091 57.228 57.345 -0.042 0.000 1.212 320 W CB 1.871 31.299 29.460 -0.052 0.000 1.422 320 W HN 0.680 nan 8.180 nan 0.000 0.515 321 T N 1.966 115.917 114.554 -1.005 0.000 2.900 321 T HA 0.726 5.080 4.350 0.005 0.000 0.303 321 T C -0.709 173.079 174.700 -1.520 0.000 1.142 321 T CA -0.879 60.547 62.100 -1.125 0.000 1.007 321 T CB 1.210 69.797 68.868 -0.468 0.000 1.156 321 T HN 0.964 nan 8.240 nan 0.000 0.490 322 A N 0.980 123.090 122.820 -1.183 0.000 2.409 322 A HA 0.705 5.028 4.320 0.005 0.000 0.267 322 A C 1.326 178.712 177.584 -0.330 0.000 1.127 322 A CA -0.151 51.528 52.037 -0.597 0.000 0.795 322 A CB -0.136 18.740 19.000 -0.208 0.000 1.061 322 A HN 1.498 nan 8.150 nan 0.000 0.502 323 A N 2.982 125.664 122.820 -0.231 0.000 2.115 323 A HA 0.405 4.728 4.320 0.005 0.000 0.211 323 A C 0.595 178.120 177.584 -0.099 0.000 1.169 323 A CA 0.203 52.144 52.037 -0.160 0.000 0.787 323 A CB -0.086 18.826 19.000 -0.147 0.000 0.858 323 A HN 0.703 nan 8.150 nan 0.000 0.474 324 L N 0.445 121.620 121.223 -0.080 0.000 2.289 324 L HA 0.577 4.920 4.340 0.005 0.000 0.285 324 L C 0.872 177.765 176.870 0.039 0.000 1.049 324 L CA -0.655 54.156 54.840 -0.048 0.000 0.804 324 L CB 1.300 43.264 42.059 -0.159 0.000 1.195 324 L HN 0.242 nan 8.230 nan 0.000 0.428 325 G N 1.137 109.960 108.800 0.039 0.000 2.532 325 G HA2 0.326 4.289 3.960 0.005 0.000 0.291 325 G HA3 0.326 4.289 3.960 0.005 0.000 0.291 325 G C 0.581 175.518 174.900 0.061 0.000 1.349 325 G CA -0.678 44.462 45.100 0.067 0.000 1.038 325 G HN 0.571 nan 8.290 nan 0.000 0.518 326 L N -0.344 120.886 121.223 0.012 0.000 1.990 326 L HA -0.136 4.207 4.340 0.005 0.000 0.213 326 L C 2.249 179.060 176.870 -0.098 0.000 1.072 326 L CA 2.600 57.359 54.840 -0.135 0.000 0.755 326 L CB -0.502 41.281 42.059 -0.460 0.000 0.889 326 L HN 0.505 nan 8.230 nan 0.000 0.432 327 D N -0.833 119.527 120.400 -0.066 0.000 2.123 327 D HA -0.231 4.412 4.640 0.005 0.000 0.196 327 D C 2.283 178.586 176.300 0.005 0.000 0.992 327 D CA 1.419 55.393 54.000 -0.043 0.000 0.833 327 D CB -0.198 40.584 40.800 -0.030 0.000 0.954 327 D HN 0.247 nan 8.370 nan 0.000 0.455 328 R N 0.612 121.134 120.500 0.036 0.000 2.081 328 R HA -0.004 4.339 4.340 0.005 0.000 0.235 328 R C 2.298 178.698 176.300 0.168 0.000 1.131 328 R CA 1.085 57.236 56.100 0.085 0.000 0.960 328 R CB -0.574 29.761 30.300 0.057 0.000 0.856 328 R HN 0.144 nan 8.270 nan 0.000 0.436 329 M N -0.889 118.814 119.600 0.172 0.000 2.080 329 M HA -0.240 4.243 4.480 0.005 0.000 0.260 329 M C 2.369 178.681 176.300 0.019 0.000 1.068 329 M CA 1.912 57.270 55.300 0.098 0.000 1.109 329 M CB -0.295 32.324 32.600 0.032 0.000 1.342 329 M HN 0.258 nan 8.290 nan 0.000 0.405 330 C N -0.129 119.172 119.300 0.001 0.000 2.440 330 C HA -0.118 4.345 4.460 0.005 0.000 0.278 330 C C 2.607 177.650 174.990 0.088 0.000 1.295 330 C CA 0.960 59.980 59.018 0.003 0.000 1.738 330 C CB -1.064 26.638 27.740 -0.064 0.000 1.987 330 C HN 0.598 nan 8.230 nan 0.000 0.492 331 E N 1.193 121.447 120.200 0.089 0.000 2.051 331 E HA -0.246 4.107 4.350 0.005 0.000 0.192 331 E C 1.329 178.035 176.600 0.176 0.000 0.991 331 E CA 1.701 58.183 56.400 0.137 0.000 0.799 331 E CB -0.139 29.618 29.700 0.094 0.000 0.748 331 E HN 0.537 nan 8.360 nan 0.000 0.449 332 D N 0.533 121.028 120.400 0.158 0.000 2.144 332 D HA -0.139 4.504 4.640 0.005 0.000 0.200 332 D C 2.003 178.400 176.300 0.162 0.000 0.978 332 D CA 0.565 54.665 54.000 0.167 0.000 0.833 332 D CB -0.277 40.668 40.800 0.242 0.000 0.961 332 D HN 0.209 nan 8.370 nan 0.000 0.470 333 L N 0.258 121.561 121.223 0.133 0.000 2.027 333 L HA -0.074 4.269 4.340 0.005 0.000 0.206 333 L C 2.100 179.098 176.870 0.214 0.000 1.074 333 L CA 1.577 56.513 54.840 0.161 0.000 0.745 333 L CB -0.691 41.425 42.059 0.096 0.000 0.898 333 L HN 0.226 nan 8.230 nan 0.000 0.433 334 W N 0.925 122.241 121.300 0.026 0.000 2.338 334 W HA -0.277 4.386 4.660 0.005 0.000 0.304 334 W C 2.616 179.137 176.519 0.003 0.000 1.212 334 W CA 1.834 59.176 57.345 -0.006 0.000 1.264 334 W CB -0.157 29.289 29.460 -0.023 0.000 1.142 334 W HN 0.256 nan 8.180 nan 0.000 0.512 335 R N 0.524 120.993 120.500 -0.051 0.000 2.083 335 R HA -0.270 4.073 4.340 0.005 0.000 0.237 335 R C 2.427 178.627 176.300 -0.166 0.000 1.137 335 R CA 2.358 58.369 56.100 -0.148 0.000 0.951 335 R CB -1.548 28.771 30.300 0.033 0.000 0.851 335 R HN 0.457 nan 8.270 nan 0.000 0.434 336 W N 1.506 122.695 121.300 -0.186 0.000 2.354 336 W HA -0.279 4.383 4.660 0.005 0.000 0.315 336 W C 1.803 178.142 176.519 -0.300 0.000 1.206 336 W CA 1.694 58.925 57.345 -0.191 0.000 1.290 336 W CB -0.340 29.052 29.460 -0.113 0.000 1.152 336 W HN 0.236 nan 8.180 nan 0.000 0.489 337 Q N 1.418 120.849 119.800 -0.615 0.000 2.084 337 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 337 Q C 2.421 177.919 176.000 -0.838 0.000 0.978 337 Q CA 2.791 58.121 55.803 -0.788 0.000 0.844 337 Q CB -0.711 27.758 28.738 -0.449 0.000 0.898 337 Q HN 0.360 nan 8.270 nan 0.000 0.426 338 K N -0.452 119.319 120.400 -1.048 0.000 2.057 338 K HA -0.164 4.159 4.320 0.005 0.000 0.206 338 K C 1.922 178.176 176.600 -0.576 0.000 1.050 338 K CA 1.526 57.219 56.287 -0.989 0.000 0.935 338 K CB -0.041 31.662 32.500 -1.329 0.000 0.715 338 K HN 0.345 nan 8.250 nan 0.000 0.439 339 Q N -0.114 119.387 119.800 -0.498 0.000 2.378 339 Q HA 0.025 4.368 4.340 0.005 0.000 0.205 339 Q C -0.131 175.642 176.000 -0.378 0.000 0.954 339 Q CA 0.560 56.164 55.803 -0.331 0.000 0.901 339 Q CB 0.294 28.915 28.738 -0.195 0.000 0.981 339 Q HN 0.322 nan 8.270 nan 0.000 0.483 340 N N 0.454 118.796 118.700 -0.596 0.000 2.752 340 N HA 0.141 4.884 4.740 0.005 0.000 0.260 340 N C -2.445 172.642 175.510 -0.704 0.000 1.562 340 N CA -0.944 51.694 53.050 -0.687 0.000 0.788 340 N CB 1.458 39.286 38.487 -1.100 0.000 1.192 340 N HN -0.026 nan 8.380 nan 0.000 0.503 341 P HA -0.109 nan 4.420 nan 0.000 0.219 341 P C 0.933 178.016 177.300 -0.362 0.000 1.146 341 P CA 1.374 64.236 63.100 -0.397 0.000 0.808 341 P CB 0.216 31.751 31.700 -0.275 0.000 0.779 342 S N -2.524 112.959 115.700 -0.361 0.000 2.651 342 S HA 0.559 5.033 4.470 0.005 0.000 0.246 342 S C 0.983 175.363 174.600 -0.367 0.000 1.039 342 S CA -0.096 57.922 58.200 -0.304 0.000 1.013 342 S CB -0.538 62.529 63.200 -0.220 0.000 0.861 342 S HN 0.387 nan 8.310 nan 0.000 0.485 343 G N 1.919 110.399 108.800 -0.534 0.000 2.539 343 G HA2 -0.303 3.660 3.960 0.005 0.000 0.256 343 G HA3 -0.303 3.660 3.960 0.005 0.000 0.256 343 G C 0.122 174.736 174.900 -0.476 0.000 1.233 343 G CA 0.194 44.961 45.100 -0.555 0.000 0.936 343 G HN 0.328 nan 8.290 nan 0.000 0.571 344 F N 2.284 122.139 119.950 -0.158 0.000 2.407 344 F HA 0.396 4.926 4.527 0.005 0.000 0.299 344 F C 1.991 177.471 175.800 -0.533 0.000 1.097 344 F CA 1.983 59.863 58.000 -0.199 0.000 1.422 344 F CB -0.131 38.811 39.000 -0.096 0.000 1.067 344 F HN 1.124 nan 8.300 nan 0.000 0.539 345 G N -1.659 106.715 108.800 -0.710 0.000 2.342 345 G HA2 0.445 4.409 3.960 0.005 0.000 0.297 345 G HA3 0.445 4.409 3.960 0.005 0.000 0.297 345 G C -1.202 173.384 174.900 -0.523 0.000 1.313 345 G CA -0.611 44.086 45.100 -0.672 0.000 0.830 345 G HN -0.118 nan 8.290 nan 0.000 0.506 346 T N 0.000 114.473 114.554 -0.135 0.000 3.816 346 T HA 0.000 4.353 4.350 0.005 0.000 0.228 346 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 346 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658