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 2vjm_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.519 174.700 -0.302 0.000 1.109 2 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 2 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 3 K N 1.608 121.761 120.400 -0.412 0.000 2.156 3 K HA 0.462 4.786 4.320 0.006 0.000 0.254 3 K C -2.271 173.966 176.600 -0.605 0.000 0.950 3 K CA -2.280 53.517 56.287 -0.817 0.000 0.849 3 K CB 1.788 33.909 32.500 -0.631 0.000 1.100 3 K HN -0.137 nan 8.250 nan 0.000 0.434 4 P HA -0.157 nan 4.420 nan 0.000 0.216 4 P C 0.471 177.629 177.300 -0.236 0.000 1.150 4 P CA 1.372 64.233 63.100 -0.398 0.000 0.843 4 P CB 0.234 31.699 31.700 -0.393 0.000 0.787 5 L N -2.081 119.007 121.223 -0.225 0.000 2.769 5 L HA 0.211 4.555 4.340 0.006 0.000 0.240 5 L C 0.017 176.820 176.870 -0.112 0.000 1.163 5 L CA -0.461 54.303 54.840 -0.128 0.000 0.962 5 L CB -0.333 41.671 42.059 -0.091 0.000 1.258 5 L HN -0.165 nan 8.230 nan 0.000 0.513 6 D N 1.689 122.003 120.400 -0.143 0.000 2.533 6 D HA 0.187 4.831 4.640 0.006 0.000 0.236 6 D C 1.343 177.599 176.300 -0.073 0.000 1.137 6 D CA 1.635 55.571 54.000 -0.106 0.000 0.867 6 D CB 1.151 41.879 40.800 -0.120 0.000 1.170 6 D HN 0.362 nan 8.370 nan 0.000 0.474 7 G N 2.309 111.075 108.800 -0.056 0.000 2.225 7 G HA2 -0.247 3.717 3.960 0.006 0.000 0.254 7 G HA3 -0.247 3.717 3.960 0.006 0.000 0.254 7 G C 0.410 175.287 174.900 -0.038 0.000 0.988 7 G CA -0.339 44.736 45.100 -0.042 0.000 0.625 7 G HN 0.496 nan 8.290 nan 0.000 0.527 8 I N 2.086 122.630 120.570 -0.043 0.000 2.396 8 I HA 0.228 4.401 4.170 0.006 0.000 0.289 8 I C -0.277 175.819 176.117 -0.036 0.000 1.056 8 I CA -0.596 60.681 61.300 -0.038 0.000 1.365 8 I CB 0.532 38.508 38.000 -0.039 0.000 1.407 8 I HN 0.061 nan 8.210 nan 0.000 0.509 9 N N 6.652 125.333 118.700 -0.031 0.000 2.426 9 N HA 0.285 5.029 4.740 0.006 0.000 0.257 9 N C -0.596 174.896 175.510 -0.030 0.000 1.002 9 N CA -0.296 52.734 53.050 -0.033 0.000 0.942 9 N CB 2.353 40.821 38.487 -0.031 0.000 1.112 9 N HN 0.209 nan 8.380 nan 0.000 0.499 10 V N 3.093 122.984 119.914 -0.039 0.000 2.347 10 V HA 0.231 4.354 4.120 0.006 0.000 0.280 10 V C 0.081 176.137 176.094 -0.064 0.000 1.021 10 V CA -0.864 61.414 62.300 -0.037 0.000 0.847 10 V CB 1.507 33.309 31.823 -0.036 0.000 0.990 10 V HN 0.428 nan 8.190 nan 0.000 0.444 11 L N 4.833 126.019 121.223 -0.060 0.000 2.295 11 L HA 0.483 4.826 4.340 0.006 0.000 0.288 11 L C -0.182 176.577 176.870 -0.185 0.000 1.079 11 L CA 0.324 55.072 54.840 -0.153 0.000 0.830 11 L CB 0.576 42.562 42.059 -0.121 0.000 1.200 11 L HN 0.670 nan 8.230 nan 0.000 0.438 12 D N 3.886 124.133 120.400 -0.256 0.000 2.454 12 D HA 0.158 4.802 4.640 0.006 0.000 0.225 12 D C 0.316 176.467 176.300 -0.247 0.000 1.081 12 D CA -0.173 53.731 54.000 -0.159 0.000 0.864 12 D CB 0.360 41.098 40.800 -0.103 0.000 1.040 12 D HN 0.404 nan 8.370 nan 0.000 0.517 13 F N 1.005 120.891 119.950 -0.107 0.000 2.797 13 F HA 0.058 4.589 4.527 0.006 0.000 0.302 13 F C 1.652 177.270 175.800 -0.303 0.000 1.130 13 F CA -0.103 57.795 58.000 -0.169 0.000 1.387 13 F CB -0.229 38.645 39.000 -0.210 0.000 1.107 13 F HN 0.206 nan 8.300 nan 0.000 0.577 14 T N -1.025 113.497 114.554 -0.053 0.000 2.898 14 T HA 0.373 4.727 4.350 0.006 0.000 0.301 14 T C -0.380 174.335 174.700 0.025 0.000 1.049 14 T CA -0.356 61.702 62.100 -0.070 0.000 1.095 14 T CB 0.786 69.620 68.868 -0.058 0.000 0.976 14 T HN 0.550 nan 8.240 nan 0.000 0.539 15 H N -1.356 117.601 119.070 -0.187 0.000 2.966 15 H HA 0.706 5.266 4.556 0.006 0.000 0.330 15 H C 0.131 175.339 175.328 -0.199 0.000 1.292 15 H CA -1.173 54.778 56.048 -0.162 0.000 1.127 15 H CB 0.816 30.499 29.762 -0.131 0.000 1.863 15 H HN 0.584 nan 8.280 nan 0.000 0.543 16 V N -1.458 118.201 119.914 -0.425 0.000 0.689 16 V HA -0.438 3.686 4.120 0.006 0.000 0.092 16 V C 1.468 177.289 176.094 -0.456 0.000 0.796 16 V CA 1.885 63.885 62.300 -0.500 0.000 3.102 16 V CB -1.851 29.681 31.823 -0.486 0.000 0.199 16 V HN 1.048 nan 8.190 nan 0.000 0.110 17 Q N -1.047 118.544 119.800 -0.349 0.000 2.619 17 Q HA 0.402 4.745 4.340 0.006 0.000 0.230 17 Q C 1.983 177.890 176.000 -0.155 0.000 0.871 17 Q CA 0.976 56.553 55.803 -0.377 0.000 0.934 17 Q CB 0.452 29.029 28.738 -0.268 0.000 1.183 17 Q HN 0.939 nan 8.270 nan 0.000 0.631 18 A N 0.837 123.588 122.820 -0.115 0.000 1.851 18 A HA -0.107 4.217 4.320 0.006 0.000 0.216 18 A C 2.131 179.696 177.584 -0.033 0.000 1.195 18 A CA 1.956 53.965 52.037 -0.047 0.000 0.622 18 A CB -1.483 17.474 19.000 -0.072 0.000 0.831 18 A HN 0.568 nan 8.150 nan 0.000 0.444 19 G N -0.209 108.544 108.800 -0.079 0.000 2.433 19 G HA2 -0.118 3.845 3.960 0.006 0.000 0.216 19 G HA3 -0.118 3.845 3.960 0.006 0.000 0.216 19 G C -0.281 174.598 174.900 -0.034 0.000 1.186 19 G CA 1.283 46.347 45.100 -0.060 0.000 0.779 19 G HN 0.498 nan 8.290 nan 0.000 0.543 20 P HA -0.033 nan 4.420 nan 0.000 0.216 20 P C 2.174 179.511 177.300 0.061 0.000 1.150 20 P CA 1.873 64.971 63.100 -0.003 0.000 0.837 20 P CB -0.118 31.570 31.700 -0.021 0.000 0.786 21 A N -0.852 122.068 122.820 0.166 0.000 1.883 21 A HA -0.287 4.037 4.320 0.006 0.000 0.217 21 A C 2.496 180.086 177.584 0.010 0.000 1.186 21 A CA 1.970 54.102 52.037 0.159 0.000 0.624 21 A CB -1.869 17.289 19.000 0.263 0.000 0.822 21 A HN 0.317 nan 8.150 nan 0.000 0.444 22 C N -0.166 119.145 119.300 0.018 0.000 2.413 22 C HA -0.134 4.329 4.460 0.006 0.000 0.277 22 C C 3.229 178.197 174.990 -0.037 0.000 1.228 22 C CA 2.502 61.520 59.018 -0.000 0.000 1.731 22 C CB -1.456 26.287 27.740 0.005 0.000 2.042 22 C HN 0.751 nan 8.230 nan 0.000 0.468 23 T N -1.479 113.046 114.554 -0.048 0.000 2.904 23 T HA -0.189 4.165 4.350 0.006 0.000 0.267 23 T C 1.885 176.514 174.700 -0.118 0.000 1.059 23 T CA 1.711 63.773 62.100 -0.064 0.000 1.137 23 T CB -0.667 68.170 68.868 -0.052 0.000 0.879 23 T HN 0.804 nan 8.240 nan 0.000 0.467 24 Q N -0.031 119.660 119.800 -0.183 0.000 2.050 24 Q HA -0.112 4.231 4.340 0.006 0.000 0.202 24 Q C 2.315 177.948 176.000 -0.611 0.000 0.980 24 Q CA 1.564 57.139 55.803 -0.381 0.000 0.840 24 Q CB -0.256 28.210 28.738 -0.455 0.000 0.898 24 Q HN 0.473 nan 8.270 nan 0.000 0.424 25 M N -0.071 119.268 119.600 -0.434 0.000 2.175 25 M HA -0.088 4.396 4.480 0.006 0.000 0.264 25 M C 1.805 178.094 176.300 -0.017 0.000 1.063 25 M CA 1.561 56.703 55.300 -0.264 0.000 1.119 25 M CB -0.070 32.522 32.600 -0.014 0.000 1.377 25 M HN 0.282 nan 8.290 nan 0.000 0.415 26 M N -1.153 118.427 119.600 -0.033 0.000 2.117 26 M HA -0.098 4.386 4.480 0.006 0.000 0.262 26 M C 2.141 178.454 176.300 0.021 0.000 1.065 26 M CA 1.706 57.008 55.300 0.002 0.000 1.114 26 M CB -1.154 31.433 32.600 -0.021 0.000 1.361 26 M HN 0.489 nan 8.290 nan 0.000 0.408 27 G N 0.122 108.919 108.800 -0.005 0.000 2.440 27 G HA2 -0.211 3.753 3.960 0.006 0.000 0.218 27 G HA3 -0.211 3.753 3.960 0.006 0.000 0.218 27 G C 1.168 176.211 174.900 0.239 0.000 1.154 27 G CA 0.622 45.762 45.100 0.067 0.000 0.767 27 G HN 0.282 nan 8.290 nan 0.000 0.552 28 F N 0.713 120.693 119.950 0.050 0.000 2.216 28 F HA 0.109 4.640 4.527 0.006 0.000 0.300 28 F C 2.344 178.220 175.800 0.127 0.000 1.085 28 F CA 0.159 58.213 58.000 0.089 0.000 1.326 28 F CB -0.545 38.525 39.000 0.117 0.000 1.027 28 F HN 0.069 nan 8.300 nan 0.000 0.497 29 L N -1.081 120.309 121.223 0.279 0.000 2.629 29 L HA 0.271 4.614 4.340 0.006 0.000 0.230 29 L C 1.575 178.389 176.870 -0.094 0.000 1.151 29 L CA 0.746 55.648 54.840 0.103 0.000 0.924 29 L CB -0.622 41.477 42.059 0.068 0.000 1.137 29 L HN 0.374 nan 8.230 nan 0.000 0.457 30 G N -0.267 108.520 108.800 -0.021 0.000 2.211 30 G HA2 -0.199 3.764 3.960 0.006 0.000 0.201 30 G HA3 -0.199 3.764 3.960 0.006 0.000 0.201 30 G C 0.440 175.311 174.900 -0.050 0.000 0.997 30 G CA -0.149 44.908 45.100 -0.072 0.000 0.652 30 G HN 0.429 nan 8.290 nan 0.000 0.500 31 A N 0.083 122.885 122.820 -0.030 0.000 2.445 31 A HA 0.562 4.886 4.320 0.006 0.000 0.242 31 A C 0.385 177.952 177.584 -0.029 0.000 1.075 31 A CA 0.489 52.506 52.037 -0.034 0.000 0.777 31 A CB 0.022 19.004 19.000 -0.029 0.000 1.013 31 A HN 0.568 nan 8.150 nan 0.000 0.493 32 N N 0.833 119.510 118.700 -0.039 0.000 2.482 32 N HA 0.376 5.119 4.740 0.006 0.000 0.242 32 N C -1.123 174.355 175.510 -0.053 0.000 1.100 32 N CA -0.357 52.666 53.050 -0.045 0.000 0.946 32 N CB 1.090 39.550 38.487 -0.046 0.000 1.227 32 N HN 0.351 nan 8.380 nan 0.000 0.508 33 V N 3.858 123.738 119.914 -0.057 0.000 2.350 33 V HA 0.314 4.438 4.120 0.006 0.000 0.276 33 V C 0.274 176.318 176.094 -0.083 0.000 1.028 33 V CA -0.561 61.701 62.300 -0.065 0.000 0.860 33 V CB 0.803 32.593 31.823 -0.056 0.000 0.990 33 V HN 0.560 nan 8.190 nan 0.000 0.453 34 I N 5.173 125.686 120.570 -0.094 0.000 2.330 34 I HA 0.379 4.553 4.170 0.006 0.000 0.286 34 I C 0.253 176.296 176.117 -0.124 0.000 1.025 34 I CA -0.389 60.849 61.300 -0.104 0.000 1.197 34 I CB 1.128 39.064 38.000 -0.107 0.000 1.358 34 I HN 0.531 nan 8.210 nan 0.000 0.467 35 K N 7.851 128.202 120.400 -0.082 0.000 2.285 35 K HA 0.458 4.781 4.320 0.006 0.000 0.286 35 K C -0.534 176.017 176.600 -0.082 0.000 1.072 35 K CA -0.473 55.770 56.287 -0.074 0.000 0.913 35 K CB 0.717 33.217 32.500 0.000 0.000 1.067 35 K HN 0.568 nan 8.250 nan 0.000 0.479 36 I N 4.541 125.013 120.570 -0.164 0.000 2.416 36 I HA 0.099 4.273 4.170 0.006 0.000 0.288 36 I C 0.160 176.257 176.117 -0.034 0.000 1.051 36 I CA 0.059 61.275 61.300 -0.139 0.000 1.375 36 I CB 0.904 38.734 38.000 -0.283 0.000 1.407 36 I HN 0.580 nan 8.210 nan 0.000 0.516 37 E N 5.766 125.962 120.200 -0.007 0.000 2.312 37 E HA 0.444 4.797 4.350 0.006 0.000 0.267 37 E C -0.726 175.877 176.600 0.005 0.000 0.894 37 E CA -1.139 55.268 56.400 0.011 0.000 0.773 37 E CB 2.360 32.063 29.700 0.006 0.000 1.241 37 E HN 0.445 nan 8.360 nan 0.000 0.432 38 R N 1.525 122.026 120.500 0.002 0.000 2.623 38 R HA 0.093 4.436 4.340 0.006 0.000 0.271 38 R C -0.014 176.273 176.300 -0.021 0.000 1.043 38 R CA 0.077 56.172 56.100 -0.009 0.000 1.083 38 R CB 0.508 30.796 30.300 -0.019 0.000 0.974 38 R HN 0.361 nan 8.270 nan 0.000 0.436 39 R N 1.286 121.775 120.500 -0.018 0.000 2.522 39 R HA -0.013 4.330 4.340 0.006 0.000 0.284 39 R C 1.144 177.431 176.300 -0.021 0.000 1.032 39 R CA 1.147 57.236 56.100 -0.019 0.000 1.049 39 R CB 0.505 30.796 30.300 -0.016 0.000 0.956 39 R HN 1.011 nan 8.270 nan 0.000 0.422 40 G N 1.119 109.905 108.800 -0.023 0.000 2.900 40 G HA2 -0.409 3.555 3.960 0.006 0.000 0.223 40 G HA3 -0.409 3.555 3.960 0.006 0.000 0.223 40 G C 0.905 175.779 174.900 -0.042 0.000 1.293 40 G CA 0.604 45.689 45.100 -0.025 0.000 0.792 40 G HN 0.648 nan 8.290 nan 0.000 0.527 41 S N 0.423 116.094 115.700 -0.049 0.000 2.502 41 S HA 0.493 4.967 4.470 0.006 0.000 0.228 41 S C 2.171 176.707 174.600 -0.107 0.000 1.061 41 S CA 1.357 59.515 58.200 -0.069 0.000 0.935 41 S CB 0.227 63.396 63.200 -0.052 0.000 0.809 41 S HN 2.632 nan 8.310 nan 0.000 0.510 42 G N 2.259 111.007 108.800 -0.087 0.000 2.601 42 G HA2 -0.251 3.713 3.960 0.006 0.000 0.261 42 G HA3 -0.251 3.713 3.960 0.006 0.000 0.261 42 G C -0.670 174.166 174.900 -0.107 0.000 1.289 42 G CA 0.017 45.061 45.100 -0.094 0.000 0.920 42 G HN 0.565 nan 8.290 nan 0.000 0.571 43 D N 1.312 121.658 120.400 -0.089 0.000 2.531 43 D HA 0.138 4.782 4.640 0.006 0.000 0.239 43 D C 2.158 178.312 176.300 -0.243 0.000 1.144 43 D CA 0.542 54.496 54.000 -0.077 0.000 0.869 43 D CB 0.276 41.121 40.800 0.074 0.000 1.160 43 D HN 0.628 nan 8.370 nan 0.000 0.484 44 M N 2.165 121.551 119.600 -0.356 0.000 2.337 44 M HA -0.197 4.287 4.480 0.006 0.000 0.261 44 M C 1.524 177.147 176.300 -1.129 0.000 1.067 44 M CA 1.849 56.719 55.300 -0.716 0.000 1.074 44 M CB -0.984 31.121 32.600 -0.824 0.000 1.395 44 M HN 0.334 nan 8.290 nan 0.000 0.431 45 T N -1.384 112.655 114.554 -0.858 0.000 2.962 45 T HA -0.043 4.310 4.350 0.006 0.000 0.270 45 T C 1.796 176.401 174.700 -0.159 0.000 1.088 45 T CA 1.158 62.907 62.100 -0.584 0.000 1.127 45 T CB -0.482 68.036 68.868 -0.583 0.000 0.883 45 T HN 0.559 nan 8.240 nan 0.000 0.493 46 R N 1.106 121.476 120.500 -0.217 0.000 2.103 46 R HA -0.026 4.318 4.340 0.006 0.000 0.242 46 R C 2.506 178.753 176.300 -0.089 0.000 1.142 46 R CA 1.530 57.480 56.100 -0.251 0.000 0.960 46 R CB -0.600 29.416 30.300 -0.475 0.000 0.858 46 R HN 0.564 nan 8.270 nan 0.000 0.439 47 G N -1.230 107.519 108.800 -0.084 0.000 3.502 47 G HA2 0.016 3.980 3.960 0.006 0.000 0.267 47 G HA3 0.016 3.980 3.960 0.006 0.000 0.267 47 G C -0.759 174.303 174.900 0.270 0.000 1.090 47 G CA -0.528 44.606 45.100 0.056 0.000 0.795 47 G HN 0.062 nan 8.290 nan 0.000 0.535 48 W N 0.433 121.777 121.300 0.075 0.000 2.391 48 W HA 0.595 5.259 4.660 0.006 0.000 0.311 48 W C 0.592 177.209 176.519 0.164 0.000 1.087 48 W CA -1.603 55.815 57.345 0.122 0.000 1.209 48 W CB 0.354 29.914 29.460 0.166 0.000 1.273 48 W HN -0.016 nan 8.180 nan 0.000 0.482 49 L N 2.194 123.595 121.223 0.297 0.000 3.717 49 L HA -0.307 4.037 4.340 0.006 0.000 0.414 49 L C 0.656 177.629 176.870 0.171 0.000 1.228 49 L CA 0.306 55.259 54.840 0.188 0.000 0.918 49 L CB -1.766 40.401 42.059 0.180 0.000 1.865 49 L HN 0.488 nan 8.230 nan 0.000 0.922 50 Q N 1.169 121.064 119.800 0.159 0.000 2.330 50 Q HA 0.006 4.350 4.340 0.006 0.000 0.279 50 Q C 1.360 177.414 176.000 0.091 0.000 1.024 50 Q CA 0.649 56.526 55.803 0.123 0.000 0.900 50 Q CB 0.663 29.461 28.738 0.100 0.000 1.221 50 Q HN 0.412 nan 8.270 nan 0.000 0.396 51 D N 1.333 121.781 120.400 0.081 0.000 2.327 51 D HA 0.002 4.645 4.640 0.006 0.000 0.205 51 D C -0.024 176.309 176.300 0.055 0.000 0.989 51 D CA 0.471 54.510 54.000 0.064 0.000 0.873 51 D CB 0.505 41.343 40.800 0.063 0.000 0.955 51 D HN 0.099 nan 8.370 nan 0.000 0.515 52 K N 1.090 121.524 120.400 0.056 0.000 2.378 52 K HA 0.441 4.764 4.320 0.006 0.000 0.252 52 K C -2.811 173.815 176.600 0.043 0.000 0.931 52 K CA -2.189 54.126 56.287 0.046 0.000 0.794 52 K CB 2.543 35.071 32.500 0.046 0.000 1.181 52 K HN -0.228 nan 8.250 nan 0.000 0.425 53 P HA 0.047 nan 4.420 nan 0.000 0.268 53 P C -0.561 176.755 177.300 0.026 0.000 1.205 53 P CA 0.185 63.304 63.100 0.032 0.000 0.771 53 P CB 0.427 32.144 31.700 0.027 0.000 0.858 54 N N -0.266 118.446 118.700 0.021 0.000 2.782 54 N HA -0.145 4.599 4.740 0.006 0.000 0.251 54 N C -1.380 174.138 175.510 0.013 0.000 1.101 54 N CA 0.195 53.252 53.050 0.012 0.000 0.764 54 N CB -0.637 37.857 38.487 0.012 0.000 1.122 54 N HN 0.152 nan 8.380 nan 0.000 0.561 55 V N 0.934 120.860 119.914 0.020 0.000 2.760 55 V HA 0.292 4.416 4.120 0.006 0.000 0.309 55 V C -0.249 175.861 176.094 0.027 0.000 1.077 55 V CA -0.998 61.318 62.300 0.026 0.000 0.910 55 V CB 1.846 33.694 31.823 0.042 0.000 1.008 55 V HN 0.053 nan 8.190 nan 0.000 0.424 56 D N 2.858 123.266 120.400 0.013 0.000 2.525 56 D HA 0.089 4.733 4.640 0.006 0.000 0.235 56 D C 0.752 177.114 176.300 0.103 0.000 1.137 56 D CA 0.453 54.460 54.000 0.011 0.000 0.868 56 D CB 1.093 41.893 40.800 0.000 0.000 1.180 56 D HN 0.767 nan 8.370 nan 0.000 0.465 57 S N 1.715 117.499 115.700 0.142 0.000 2.589 57 S HA 0.062 4.536 4.470 0.006 0.000 0.265 57 S C 1.578 176.300 174.600 0.203 0.000 1.342 57 S CA -0.645 57.666 58.200 0.186 0.000 1.005 57 S CB 0.716 64.069 63.200 0.255 0.000 0.909 57 S HN 0.452 nan 8.310 nan 0.000 0.555 58 L N 0.560 121.876 121.223 0.154 0.000 2.201 58 L HA -0.052 4.292 4.340 0.006 0.000 0.212 58 L C 2.272 179.294 176.870 0.252 0.000 1.105 58 L CA 1.254 56.151 54.840 0.096 0.000 0.775 58 L CB -0.596 41.500 42.059 0.062 0.000 0.913 58 L HN 0.845 nan 8.230 nan 0.000 0.440 59 Y N -0.371 120.045 120.300 0.193 0.000 2.128 59 Y HA -0.402 4.152 4.550 0.006 0.000 0.284 59 Y C 2.571 178.650 175.900 0.299 0.000 1.154 59 Y CA 1.584 59.844 58.100 0.267 0.000 1.149 59 Y CB -0.069 38.542 38.460 0.250 0.000 0.976 59 Y HN 0.158 nan 8.280 nan 0.000 0.505 60 F N 0.982 121.076 119.950 0.239 0.000 2.084 60 F HA -0.243 4.288 4.527 0.006 0.000 0.296 60 F C 2.730 178.620 175.800 0.149 0.000 1.111 60 F CA 2.246 60.309 58.000 0.106 0.000 1.224 60 F CB -0.749 38.261 39.000 0.016 0.000 0.991 60 F HN 0.066 nan 8.300 nan 0.000 0.471 61 T N -1.358 113.238 114.554 0.069 0.000 2.867 61 T HA -0.214 4.139 4.350 0.006 0.000 0.268 61 T C 1.838 176.492 174.700 -0.078 0.000 1.057 61 T CA 1.611 63.649 62.100 -0.103 0.000 1.136 61 T CB -0.626 68.110 68.868 -0.221 0.000 0.874 61 T HN 0.392 nan 8.240 nan 0.000 0.466 62 M N -0.451 119.148 119.600 -0.001 0.000 2.619 62 M HA 0.281 4.765 4.480 0.006 0.000 0.251 62 M C 0.646 176.816 176.300 -0.216 0.000 1.106 62 M CA 0.924 56.224 55.300 -0.000 0.000 1.086 62 M CB -0.092 32.505 32.600 -0.005 0.000 1.465 62 M HN 0.228 nan 8.290 nan 0.000 0.506 63 F N -0.879 119.027 119.950 -0.073 0.000 2.706 63 F HA 0.222 4.752 4.527 0.006 0.000 0.313 63 F C 1.053 176.699 175.800 -0.256 0.000 1.096 63 F CA -0.016 57.909 58.000 -0.124 0.000 1.219 63 F CB 0.458 39.420 39.000 -0.064 0.000 1.051 63 F HN 0.097 nan 8.300 nan 0.000 0.568 64 N N -0.941 117.618 118.700 -0.236 0.000 2.307 64 N HA 0.132 4.875 4.740 0.006 0.000 0.248 64 N C -0.532 174.880 175.510 -0.164 0.000 1.322 64 N CA 0.090 52.935 53.050 -0.342 0.000 0.861 64 N CB 0.485 38.432 38.487 -0.900 0.000 1.303 64 N HN 0.010 nan 8.380 nan 0.000 0.498 65 C N 1.412 120.705 119.300 -0.012 0.000 2.727 65 C HA 0.067 4.530 4.460 0.006 0.000 0.401 65 C C 1.286 176.373 174.990 0.162 0.000 1.294 65 C CA 0.155 59.260 59.018 0.146 0.000 2.134 65 C CB -0.646 27.279 27.740 0.309 0.000 2.724 65 C HN 0.568 nan 8.230 nan 0.000 0.677 66 N N 0.552 119.353 118.700 0.169 0.000 2.740 66 N HA -0.172 4.571 4.740 0.006 0.000 0.248 66 N C -1.025 174.509 175.510 0.041 0.000 1.062 66 N CA 1.193 54.323 53.050 0.133 0.000 0.704 66 N CB -0.936 37.712 38.487 0.267 0.000 0.968 66 N HN 0.731 nan 8.380 nan 0.000 0.547 67 K N -0.122 120.283 120.400 0.009 0.000 2.508 67 K HA 0.523 4.846 4.320 0.006 0.000 0.260 67 K C -0.306 176.248 176.600 -0.077 0.000 0.949 67 K CA -0.810 55.457 56.287 -0.034 0.000 0.834 67 K CB 2.464 34.951 32.500 -0.023 0.000 1.365 67 K HN -0.011 nan 8.250 nan 0.000 0.437 68 R N 0.414 120.821 120.500 -0.156 0.000 2.604 68 R HA 0.387 4.731 4.340 0.006 0.000 0.287 68 R C -0.675 175.642 176.300 0.027 0.000 0.970 68 R CA -0.710 55.217 56.100 -0.289 0.000 0.946 68 R CB 2.029 32.001 30.300 -0.547 0.000 1.127 68 R HN 0.481 nan 8.270 nan 0.000 0.473 69 S N 2.598 118.467 115.700 0.283 0.000 2.449 69 S HA 0.497 4.971 4.470 0.006 0.000 0.310 69 S C -0.690 173.996 174.600 0.143 0.000 1.096 69 S CA -0.745 57.569 58.200 0.190 0.000 1.095 69 S CB 0.624 63.945 63.200 0.202 0.000 1.007 69 S HN 0.536 nan 8.310 nan 0.000 0.474 70 I N 3.687 124.290 120.570 0.056 0.000 2.465 70 I HA 0.517 4.691 4.170 0.006 0.000 0.291 70 I C -0.535 175.578 176.117 -0.006 0.000 1.014 70 I CA -0.589 60.724 61.300 0.022 0.000 1.093 70 I CB 1.666 39.662 38.000 -0.006 0.000 1.267 70 I HN 0.639 nan 8.210 nan 0.000 0.431 71 E N 6.427 126.620 120.200 -0.012 0.000 2.283 71 E HA 0.491 4.844 4.350 0.006 0.000 0.278 71 E C -1.395 175.181 176.600 -0.041 0.000 1.027 71 E CA -0.514 55.872 56.400 -0.024 0.000 0.843 71 E CB 1.880 31.567 29.700 -0.021 0.000 1.062 71 E HN 0.356 nan 8.360 nan 0.000 0.401 72 L N 3.090 124.296 121.223 -0.029 0.000 2.614 72 L HA 0.210 4.554 4.340 0.006 0.000 0.264 72 L C -1.680 175.186 176.870 -0.007 0.000 0.940 72 L CA -0.512 54.313 54.840 -0.026 0.000 0.903 72 L CB 1.966 44.010 42.059 -0.025 0.000 1.306 72 L HN 0.364 nan 8.230 nan 0.000 0.410 73 D N 5.114 125.508 120.400 -0.010 0.000 2.393 73 D HA 0.245 4.889 4.640 0.006 0.000 0.232 73 D C 0.791 177.100 176.300 0.015 0.000 1.192 73 D CA -0.055 53.943 54.000 -0.002 0.000 0.882 73 D CB 0.929 41.724 40.800 -0.008 0.000 1.038 73 D HN 0.645 nan 8.370 nan 0.000 0.499 74 M N 2.273 121.889 119.600 0.026 0.000 2.595 74 M HA 0.021 4.504 4.480 0.006 0.000 0.248 74 M C 1.163 177.497 176.300 0.057 0.000 1.119 74 M CA 0.549 55.885 55.300 0.059 0.000 1.079 74 M CB 0.348 32.998 32.600 0.082 0.000 1.472 74 M HN 0.086 nan 8.290 nan 0.000 0.501 75 K N 1.027 121.439 120.400 0.020 0.000 2.500 75 K HA 0.089 4.413 4.320 0.006 0.000 0.206 75 K C 0.223 176.831 176.600 0.015 0.000 1.034 75 K CA 0.044 56.339 56.287 0.012 0.000 1.179 75 K CB 0.016 32.508 32.500 -0.014 0.000 0.884 75 K HN 0.265 nan 8.250 nan 0.000 0.493 76 T N -2.985 111.585 114.554 0.026 0.000 2.918 76 T HA 0.293 4.647 4.350 0.006 0.000 0.286 76 T C -2.293 172.429 174.700 0.037 0.000 1.026 76 T CA -2.262 59.851 62.100 0.022 0.000 1.031 76 T CB 1.983 70.859 68.868 0.014 0.000 1.046 76 T HN -0.268 nan 8.240 nan 0.000 0.479 77 P HA -0.036 nan 4.420 nan 0.000 0.216 77 P C 1.084 178.413 177.300 0.048 0.000 1.150 77 P CA 0.959 64.079 63.100 0.035 0.000 0.837 77 P CB 0.132 31.842 31.700 0.018 0.000 0.786 78 E N -0.570 119.652 120.200 0.036 0.000 2.106 78 E HA -0.071 4.283 4.350 0.006 0.000 0.192 78 E C 2.308 178.935 176.600 0.046 0.000 0.984 78 E CA 1.448 57.869 56.400 0.034 0.000 0.806 78 E CB -1.370 28.339 29.700 0.016 0.000 0.750 78 E HN 0.207 nan 8.360 nan 0.000 0.458 79 G N 1.197 110.025 108.800 0.047 0.000 2.418 79 G HA2 -0.308 3.655 3.960 0.006 0.000 0.217 79 G HA3 -0.308 3.655 3.960 0.006 0.000 0.217 79 G C 1.359 176.325 174.900 0.110 0.000 1.158 79 G CA 0.878 46.012 45.100 0.056 0.000 0.771 79 G HN 0.172 nan 8.290 nan 0.000 0.545 80 K N 0.044 120.543 120.400 0.165 0.000 2.097 80 K HA -0.048 4.276 4.320 0.006 0.000 0.205 80 K C 2.355 179.140 176.600 0.309 0.000 1.050 80 K CA 1.220 57.697 56.287 0.318 0.000 0.938 80 K CB -0.058 32.617 32.500 0.290 0.000 0.718 80 K HN 0.274 nan 8.250 nan 0.000 0.442 81 E N 1.425 121.732 120.200 0.178 0.000 2.077 81 E HA -0.127 4.226 4.350 0.006 0.000 0.193 81 E C 1.786 178.457 176.600 0.119 0.000 0.989 81 E CA 1.010 57.495 56.400 0.143 0.000 0.800 81 E CB -0.143 29.609 29.700 0.086 0.000 0.746 81 E HN 0.177 nan 8.360 nan 0.000 0.452 82 L N -0.089 121.185 121.223 0.086 0.000 2.046 82 L HA -0.181 4.163 4.340 0.006 0.000 0.208 82 L C 2.489 179.385 176.870 0.042 0.000 1.077 82 L CA 0.969 55.837 54.840 0.047 0.000 0.747 82 L CB -0.431 41.638 42.059 0.017 0.000 0.896 82 L HN 0.220 nan 8.230 nan 0.000 0.432 83 L N -0.568 120.688 121.223 0.055 0.000 2.042 83 L HA -0.233 4.111 4.340 0.006 0.000 0.210 83 L C 2.581 179.480 176.870 0.048 0.000 1.076 83 L CA 1.344 56.172 54.840 -0.019 0.000 0.749 83 L CB -0.534 41.402 42.059 -0.205 0.000 0.893 83 L HN 0.318 nan 8.230 nan 0.000 0.432 84 E N -0.278 120.044 120.200 0.204 0.000 2.085 84 E HA -0.272 4.081 4.350 0.006 0.000 0.194 84 E C 2.236 178.890 176.600 0.090 0.000 0.994 84 E CA 1.268 57.794 56.400 0.211 0.000 0.801 84 E CB -0.100 29.742 29.700 0.238 0.000 0.743 84 E HN 0.587 nan 8.360 nan 0.000 0.453 85 Q N 0.036 119.876 119.800 0.066 0.000 2.084 85 Q HA -0.119 4.224 4.340 0.006 0.000 0.202 85 Q C 2.213 178.221 176.000 0.013 0.000 0.978 85 Q CA 1.295 57.117 55.803 0.032 0.000 0.844 85 Q CB -0.082 28.671 28.738 0.026 0.000 0.898 85 Q HN 0.327 nan 8.270 nan 0.000 0.426 86 M N 0.009 119.610 119.600 0.003 0.000 2.132 86 M HA -0.142 4.342 4.480 0.006 0.000 0.263 86 M C 2.135 178.427 176.300 -0.013 0.000 1.065 86 M CA 1.299 56.585 55.300 -0.022 0.000 1.122 86 M CB -0.212 32.353 32.600 -0.058 0.000 1.365 86 M HN 0.209 nan 8.290 nan 0.000 0.411 87 I N 0.282 120.857 120.570 0.008 0.000 2.208 87 I HA -0.314 3.860 4.170 0.006 0.000 0.245 87 I C 2.176 178.301 176.117 0.014 0.000 1.097 87 I CA 1.452 62.769 61.300 0.028 0.000 1.363 87 I CB -0.341 37.691 38.000 0.054 0.000 1.051 87 I HN 0.257 nan 8.210 nan 0.000 0.413 88 K N 0.486 120.890 120.400 0.005 0.000 2.283 88 K HA -0.112 4.212 4.320 0.006 0.000 0.202 88 K C 1.688 178.284 176.600 -0.007 0.000 1.048 88 K CA 0.827 57.110 56.287 -0.006 0.000 0.948 88 K CB 0.067 32.562 32.500 -0.007 0.000 0.742 88 K HN 0.245 nan 8.250 nan 0.000 0.458 89 K N -0.091 120.304 120.400 -0.007 0.000 2.367 89 K HA 0.154 4.478 4.320 0.006 0.000 0.194 89 K C 0.425 177.017 176.600 -0.013 0.000 1.027 89 K CA 0.041 56.321 56.287 -0.012 0.000 1.075 89 K CB 0.880 33.371 32.500 -0.015 0.000 0.845 89 K HN 0.011 nan 8.250 nan 0.000 0.529 90 A N 1.417 124.234 122.820 -0.006 0.000 2.304 90 A HA 0.212 4.536 4.320 0.006 0.000 0.301 90 A C 0.327 177.914 177.584 0.005 0.000 1.132 90 A CA -0.470 51.565 52.037 -0.003 0.000 0.819 90 A CB 0.684 19.689 19.000 0.009 0.000 1.094 90 A HN 0.015 nan 8.150 nan 0.000 0.492 91 D N -0.093 120.306 120.400 -0.001 0.000 2.262 91 D HA 0.136 4.780 4.640 0.006 0.000 0.212 91 D C -0.148 176.163 176.300 0.019 0.000 0.964 91 D CA 1.367 55.367 54.000 -0.000 0.000 0.875 91 D CB 0.550 41.339 40.800 -0.019 0.000 0.996 91 D HN 0.256 nan 8.370 nan 0.000 0.497 92 V N 1.531 121.458 119.914 0.023 0.000 2.686 92 V HA 0.346 4.470 4.120 0.006 0.000 0.306 92 V C -0.457 175.675 176.094 0.062 0.000 1.065 92 V CA -0.624 61.700 62.300 0.039 0.000 0.894 92 V CB 2.317 34.149 31.823 0.015 0.000 1.004 92 V HN -0.074 nan 8.190 nan 0.000 0.424 93 M N 4.271 123.934 119.600 0.106 0.000 2.205 93 M HA 0.695 5.178 4.480 0.006 0.000 0.344 93 M C -1.086 175.300 176.300 0.143 0.000 1.085 93 M CA -0.685 54.722 55.300 0.178 0.000 1.001 93 M CB 2.013 34.762 32.600 0.249 0.000 1.626 93 M HN 0.421 nan 8.290 nan 0.000 0.442 94 V N 2.544 122.563 119.914 0.174 0.000 2.540 94 V HA 0.634 4.757 4.120 0.006 0.000 0.302 94 V C -0.775 175.391 176.094 0.121 0.000 1.035 94 V CA -0.635 61.720 62.300 0.093 0.000 0.873 94 V CB 1.841 33.684 31.823 0.033 0.000 0.992 94 V HN 0.919 nan 8.190 nan 0.000 0.428 95 E N 2.814 123.008 120.200 -0.009 0.000 2.356 95 E HA 0.565 4.918 4.350 0.006 0.000 0.275 95 E C -0.866 175.633 176.600 -0.169 0.000 0.904 95 E CA -0.896 55.412 56.400 -0.154 0.000 0.757 95 E CB 1.784 31.335 29.700 -0.249 0.000 1.232 95 E HN 0.536 nan 8.360 nan 0.000 0.442 96 N N 2.576 121.121 118.700 -0.258 0.000 2.646 96 N HA 0.189 4.933 4.740 0.006 0.000 0.303 96 N C -1.309 174.184 175.510 -0.029 0.000 1.921 96 N CA -0.479 52.494 53.050 -0.127 0.000 0.872 96 N CB -0.414 38.001 38.487 -0.120 0.000 1.327 96 N HN 0.377 nan 8.380 nan 0.000 0.492 97 F N 0.593 120.604 119.950 0.102 0.000 2.373 97 F HA 0.492 5.023 4.527 0.006 0.000 0.302 97 F C 2.005 177.841 175.800 0.060 0.000 1.247 97 F CA -0.483 57.571 58.000 0.089 0.000 1.169 97 F CB 0.465 39.463 39.000 -0.004 0.000 1.309 97 F HN 0.096 nan 8.300 nan 0.000 0.537 98 G N 0.206 109.178 108.800 0.287 0.000 2.664 98 G HA2 0.283 4.247 3.960 0.006 0.000 0.242 98 G HA3 0.283 4.247 3.960 0.006 0.000 0.242 98 G C -2.733 172.252 174.900 0.142 0.000 1.225 98 G CA -1.158 44.039 45.100 0.162 0.000 0.849 98 G HN 0.249 nan 8.290 nan 0.000 0.581 99 P HA 0.122 nan 4.420 nan 0.000 0.260 99 P C 1.008 178.383 177.300 0.126 0.000 1.172 99 P CA 1.675 64.850 63.100 0.125 0.000 0.760 99 P CB 0.683 32.480 31.700 0.161 0.000 0.773 100 G N 3.060 111.926 108.800 0.110 0.000 2.184 100 G HA2 -0.363 3.600 3.960 0.006 0.000 0.264 100 G HA3 -0.363 3.600 3.960 0.006 0.000 0.264 100 G C 1.209 176.140 174.900 0.052 0.000 0.975 100 G CA 0.523 45.675 45.100 0.087 0.000 0.642 100 G HN 0.664 nan 8.290 nan 0.000 0.536 101 A N 0.079 122.927 122.820 0.046 0.000 1.877 101 A HA 0.232 4.556 4.320 0.006 0.000 0.216 101 A C 2.388 179.932 177.584 -0.066 0.000 1.186 101 A CA 1.917 53.928 52.037 -0.042 0.000 0.620 101 A CB -0.382 18.565 19.000 -0.089 0.000 0.822 101 A HN 0.898 nan 8.150 nan 0.000 0.443 102 L N -0.605 120.630 121.223 0.021 0.000 2.083 102 L HA -0.187 4.157 4.340 0.006 0.000 0.209 102 L C 1.922 178.845 176.870 0.089 0.000 1.083 102 L CA 1.837 56.696 54.840 0.031 0.000 0.752 102 L CB -0.567 41.514 42.059 0.036 0.000 0.899 102 L HN 0.373 nan 8.230 nan 0.000 0.433 103 D N -0.092 120.356 120.400 0.081 0.000 2.104 103 D HA -0.196 4.448 4.640 0.006 0.000 0.194 103 D C 2.217 178.538 176.300 0.035 0.000 0.994 103 D CA 1.193 55.239 54.000 0.077 0.000 0.830 103 D CB -0.139 40.703 40.800 0.070 0.000 0.959 103 D HN 0.265 nan 8.370 nan 0.000 0.452 104 R N -0.261 120.246 120.500 0.013 0.000 2.189 104 R HA 0.065 4.408 4.340 0.006 0.000 0.223 104 R C 2.165 178.456 176.300 -0.015 0.000 1.092 104 R CA 0.486 56.577 56.100 -0.014 0.000 0.989 104 R CB -0.126 30.158 30.300 -0.027 0.000 0.876 104 R HN 0.250 nan 8.270 nan 0.000 0.457 105 M N -0.998 118.616 119.600 0.023 0.000 2.562 105 M HA 0.040 4.524 4.480 0.006 0.000 0.257 105 M C 1.000 177.344 176.300 0.073 0.000 1.099 105 M CA 1.081 56.434 55.300 0.090 0.000 1.099 105 M CB 0.621 33.328 32.600 0.179 0.000 1.427 105 M HN 0.472 nan 8.290 nan 0.000 0.489 106 G N -0.033 108.748 108.800 -0.031 0.000 2.179 106 G HA2 -0.231 3.733 3.960 0.006 0.000 0.220 106 G HA3 -0.231 3.733 3.960 0.006 0.000 0.220 106 G C -0.082 174.584 174.900 -0.390 0.000 0.990 106 G CA -0.652 44.280 45.100 -0.280 0.000 0.646 106 G HN 0.407 nan 8.290 nan 0.000 0.517 107 F N 3.118 123.120 119.950 0.088 0.000 2.434 107 F HA 0.435 4.966 4.527 0.006 0.000 0.316 107 F C 1.356 177.247 175.800 0.152 0.000 1.222 107 F CA -0.033 58.082 58.000 0.191 0.000 1.207 107 F CB 0.462 39.545 39.000 0.138 0.000 1.466 107 F HN 0.196 nan 8.300 nan 0.000 0.545 108 T N -2.855 111.841 114.554 0.236 0.000 2.860 108 T HA -0.112 4.242 4.350 0.006 0.000 0.299 108 T C 1.297 176.175 174.700 0.296 0.000 1.045 108 T CA -0.639 61.595 62.100 0.223 0.000 1.071 108 T CB 0.930 69.883 68.868 0.142 0.000 0.985 108 T HN 0.675 nan 8.240 nan 0.000 0.537 109 W N 1.483 122.841 121.300 0.096 0.000 2.321 109 W HA -0.218 4.446 4.660 0.006 0.000 0.306 109 W C 1.488 178.054 176.519 0.078 0.000 1.217 109 W CA 1.655 59.047 57.345 0.078 0.000 1.257 109 W CB -0.125 29.366 29.460 0.052 0.000 1.145 109 W HN 0.832 nan 8.180 nan 0.000 0.509 110 E N -0.241 119.925 120.200 -0.056 0.000 2.085 110 E HA -0.275 4.079 4.350 0.006 0.000 0.194 110 E C 1.775 178.300 176.600 -0.126 0.000 0.994 110 E CA 1.971 58.263 56.400 -0.179 0.000 0.801 110 E CB -1.153 28.532 29.700 -0.024 0.000 0.743 110 E HN 0.383 nan 8.360 nan 0.000 0.453 111 Y N 0.518 120.742 120.300 -0.127 0.000 2.242 111 Y HA -0.074 4.479 4.550 0.006 0.000 0.291 111 Y C 1.807 177.655 175.900 -0.086 0.000 1.137 111 Y CA 1.003 59.038 58.100 -0.108 0.000 1.181 111 Y CB -0.188 38.206 38.460 -0.111 0.000 0.989 111 Y HN -0.006 nan 8.280 nan 0.000 0.527 112 I N 0.032 120.531 120.570 -0.118 0.000 2.208 112 I HA -0.383 3.791 4.170 0.006 0.000 0.245 112 I C 2.374 178.297 176.117 -0.324 0.000 1.097 112 I CA 1.652 62.865 61.300 -0.144 0.000 1.363 112 I CB -0.457 37.604 38.000 0.101 0.000 1.051 112 I HN 0.285 nan 8.210 nan 0.000 0.413 113 Q N 0.137 119.603 119.800 -0.557 0.000 2.135 113 Q HA -0.286 4.058 4.340 0.006 0.000 0.204 113 Q C 2.151 177.958 176.000 -0.321 0.000 0.981 113 Q CA 1.751 57.219 55.803 -0.558 0.000 0.856 113 Q CB -0.179 28.119 28.738 -0.733 0.000 0.902 113 Q HN 0.526 nan 8.270 nan 0.000 0.425 114 E N 0.612 120.635 120.200 -0.296 0.000 2.072 114 E HA -0.166 4.187 4.350 0.006 0.000 0.191 114 E C 1.959 178.419 176.600 -0.233 0.000 0.985 114 E CA 0.548 56.815 56.400 -0.221 0.000 0.801 114 E CB 0.053 29.650 29.700 -0.171 0.000 0.750 114 E HN 0.313 nan 8.360 nan 0.000 0.452 115 L N 0.238 121.261 121.223 -0.333 0.000 2.046 115 L HA -0.091 4.253 4.340 0.006 0.000 0.208 115 L C 1.144 177.930 176.870 -0.140 0.000 1.077 115 L CA 0.674 55.363 54.840 -0.252 0.000 0.747 115 L CB -0.102 41.788 42.059 -0.281 0.000 0.896 115 L HN 0.092 nan 8.230 nan 0.000 0.432 116 N N -1.403 117.216 118.700 -0.136 0.000 2.629 116 N HA 0.169 4.913 4.740 0.006 0.000 0.277 116 N C -2.331 173.124 175.510 -0.091 0.000 1.188 116 N CA -1.378 51.623 53.050 -0.082 0.000 0.835 116 N CB 1.509 39.972 38.487 -0.039 0.000 1.420 116 N HN -0.282 nan 8.380 nan 0.000 0.542 117 P HA 0.045 nan 4.420 nan 0.000 0.228 117 P C 0.694 177.978 177.300 -0.025 0.000 1.151 117 P CA 0.925 63.979 63.100 -0.077 0.000 0.770 117 P CB 0.401 32.065 31.700 -0.061 0.000 0.786 118 R N -1.512 118.981 120.500 -0.012 0.000 2.282 118 R HA 0.164 4.508 4.340 0.006 0.000 0.195 118 R C 0.498 176.822 176.300 0.040 0.000 0.909 118 R CA -0.135 55.969 56.100 0.007 0.000 1.039 118 R CB 0.052 30.344 30.300 -0.015 0.000 1.015 118 R HN 0.069 nan 8.270 nan 0.000 0.513 119 V N 1.928 121.879 119.914 0.061 0.000 2.715 119 V HA 0.165 4.288 4.120 0.006 0.000 0.299 119 V C -0.055 176.165 176.094 0.210 0.000 1.054 119 V CA -0.087 62.276 62.300 0.105 0.000 1.077 119 V CB 0.800 32.684 31.823 0.102 0.000 0.972 119 V HN 0.060 nan 8.190 nan 0.000 0.484 120 I N 6.728 127.389 120.570 0.150 0.000 2.353 120 I HA 0.317 4.491 4.170 0.006 0.000 0.293 120 I C -0.462 175.718 176.117 0.105 0.000 0.992 120 I CA -0.453 60.921 61.300 0.123 0.000 1.268 120 I CB 1.575 39.597 38.000 0.036 0.000 1.387 120 I HN 0.450 nan 8.210 nan 0.000 0.478 121 L N 7.537 128.770 121.223 0.015 0.000 2.272 121 L HA 0.742 5.086 4.340 0.006 0.000 0.289 121 L C -0.261 176.533 176.870 -0.126 0.000 1.032 121 L CA -0.077 54.751 54.840 -0.021 0.000 0.810 121 L CB 0.958 43.016 42.059 -0.003 0.000 1.205 121 L HN 0.664 nan 8.230 nan 0.000 0.422 122 A N 3.655 126.443 122.820 -0.053 0.000 2.331 122 A HA 0.798 5.122 4.320 0.006 0.000 0.320 122 A C -0.716 176.838 177.584 -0.050 0.000 1.138 122 A CA -0.446 51.554 52.037 -0.062 0.000 0.790 122 A CB 1.384 20.364 19.000 -0.033 0.000 1.206 122 A HN 0.687 nan 8.150 nan 0.000 0.470 123 S N 1.435 117.097 115.700 -0.062 0.000 2.538 123 S HA 0.639 5.113 4.470 0.006 0.000 0.288 123 S C -1.144 173.426 174.600 -0.050 0.000 1.108 123 S CA -0.396 57.772 58.200 -0.054 0.000 0.971 123 S CB 1.305 64.474 63.200 -0.052 0.000 1.041 123 S HN 0.862 nan 8.310 nan 0.000 0.483 124 V N 5.825 125.708 119.914 -0.051 0.000 2.398 124 V HA 0.637 4.761 4.120 0.006 0.000 0.286 124 V C -0.224 175.837 176.094 -0.055 0.000 1.026 124 V CA -0.618 61.648 62.300 -0.057 0.000 0.868 124 V CB 1.541 33.325 31.823 -0.065 0.000 0.982 124 V HN 0.769 nan 8.190 nan 0.000 0.443 125 K N 2.490 122.855 120.400 -0.060 0.000 2.433 125 K HA 0.540 4.864 4.320 0.006 0.000 0.252 125 K C 1.139 177.679 176.600 -0.099 0.000 1.015 125 K CA -0.238 56.018 56.287 -0.050 0.000 0.860 125 K CB 2.038 34.526 32.500 -0.020 0.000 1.359 125 K HN 0.592 nan 8.250 nan 0.000 0.452 126 G N 0.068 108.810 108.800 -0.096 0.000 2.414 126 G HA2 -0.118 3.845 3.960 0.006 0.000 0.215 126 G HA3 -0.118 3.845 3.960 0.006 0.000 0.215 126 G C -0.084 174.536 174.900 -0.468 0.000 1.188 126 G CA 1.272 46.230 45.100 -0.238 0.000 0.783 126 G HN 0.401 nan 8.290 nan 0.000 0.537 127 Y N -0.679 119.525 120.300 -0.161 0.000 2.562 127 Y HA 0.655 5.208 4.550 0.005 0.000 0.343 127 Y C 0.502 176.320 175.900 -0.137 0.000 1.025 127 Y CA -1.124 56.831 58.100 -0.242 0.000 1.082 127 Y CB 1.706 39.893 38.460 -0.455 0.000 1.264 127 Y HN 0.236 nan 8.280 nan 0.000 0.478 128 A N 1.032 123.906 122.820 0.090 0.000 2.425 128 A HA 0.145 4.469 4.320 0.006 0.000 0.242 128 A C 0.099 177.729 177.584 0.077 0.000 1.077 128 A CA -0.464 51.618 52.037 0.075 0.000 0.781 128 A CB 0.016 19.075 19.000 0.098 0.000 1.020 128 A HN 0.807 nan 8.150 nan 0.000 0.494 129 E N 0.303 120.519 120.200 0.026 0.000 2.417 129 E HA 0.323 4.676 4.350 0.006 0.000 0.261 129 E C 1.207 177.820 176.600 0.021 0.000 1.000 129 E CA 1.078 57.481 56.400 0.004 0.000 0.919 129 E CB -0.013 29.685 29.700 -0.004 0.000 0.955 129 E HN 1.370 nan 8.360 nan 0.000 0.455 130 G N 3.706 112.509 108.800 0.005 0.000 2.213 130 G HA2 -0.257 3.706 3.960 0.006 0.000 0.236 130 G HA3 -0.257 3.706 3.960 0.006 0.000 0.236 130 G C 0.157 175.067 174.900 0.017 0.000 0.991 130 G CA 0.177 45.282 45.100 0.009 0.000 0.629 130 G HN 0.749 nan 8.290 nan 0.000 0.517 131 H N 1.039 120.078 119.070 -0.051 0.000 2.707 131 H HA 0.541 5.100 4.556 0.006 0.000 0.359 131 H C 1.794 177.054 175.328 -0.113 0.000 1.113 131 H CA 0.712 56.726 56.048 -0.056 0.000 1.422 131 H CB 1.385 31.141 29.762 -0.010 0.000 1.443 131 H HN 0.291 nan 8.280 nan 0.000 0.591 132 A N 4.194 127.008 122.820 -0.009 0.000 1.978 132 A HA -0.214 4.110 4.320 0.006 0.000 0.220 132 A C 1.452 179.042 177.584 0.011 0.000 1.170 132 A CA 1.556 53.598 52.037 0.008 0.000 0.636 132 A CB -0.084 18.887 19.000 -0.048 0.000 0.810 132 A HN 0.720 nan 8.150 nan 0.000 0.448 133 N N -0.129 118.571 118.700 -0.001 0.000 2.279 133 N HA 0.067 4.811 4.740 0.006 0.000 0.226 133 N C 1.091 176.377 175.510 -0.374 0.000 1.126 133 N CA 0.707 53.499 53.050 -0.429 0.000 0.846 133 N CB 0.184 37.919 38.487 -1.253 0.000 1.050 133 N HN 0.853 nan 8.380 nan 0.000 0.502 134 E N -0.025 120.047 120.200 -0.214 0.000 2.265 134 E HA -0.185 4.168 4.350 0.006 0.000 0.196 134 E C 0.419 176.875 176.600 -0.240 0.000 0.996 134 E CA 1.215 57.488 56.400 -0.212 0.000 0.832 134 E CB -0.127 29.408 29.700 -0.275 0.000 0.756 134 E HN 0.365 nan 8.360 nan 0.000 0.491 135 H N 0.126 119.209 119.070 0.021 0.000 2.539 135 H HA 0.245 4.804 4.556 0.006 0.000 0.269 135 H C 0.327 175.682 175.328 0.045 0.000 0.980 135 H CA 0.071 56.139 56.048 0.033 0.000 1.152 135 H CB 0.112 29.885 29.762 0.019 0.000 1.407 135 H HN 0.185 nan 8.280 nan 0.000 0.564 136 L N 1.611 122.909 121.223 0.124 0.000 2.371 136 L HA 0.156 4.499 4.340 0.006 0.000 0.272 136 L C 0.533 177.491 176.870 0.148 0.000 1.124 136 L CA -0.194 54.727 54.840 0.136 0.000 0.816 136 L CB 1.048 43.187 42.059 0.133 0.000 1.129 136 L HN -0.118 nan 8.230 nan 0.000 0.448 137 K N 2.385 122.858 120.400 0.121 0.000 2.258 137 K HA 0.469 4.793 4.320 0.006 0.000 0.284 137 K C -1.005 175.647 176.600 0.086 0.000 1.051 137 K CA -0.412 55.928 56.287 0.089 0.000 0.923 137 K CB 1.604 34.158 32.500 0.091 0.000 1.046 137 K HN 0.255 nan 8.250 nan 0.000 0.474 138 V N 4.131 124.055 119.914 0.017 0.000 2.656 138 V HA 0.325 4.448 4.120 0.006 0.000 0.307 138 V C -0.948 175.109 176.094 -0.062 0.000 1.051 138 V CA -0.939 61.368 62.300 0.011 0.000 0.893 138 V CB 1.130 32.914 31.823 -0.064 0.000 0.999 138 V HN 0.645 nan 8.190 nan 0.000 0.426 139 Y N 1.032 121.335 120.300 0.006 0.000 2.568 139 Y HA 0.327 4.880 4.550 0.006 0.000 0.327 139 Y C 1.466 177.356 175.900 -0.017 0.000 1.163 139 Y CA -0.087 58.015 58.100 0.003 0.000 1.219 139 Y CB 1.563 40.032 38.460 0.016 0.000 1.308 139 Y HN 0.790 nan 8.280 nan 0.000 0.503 140 E N 0.924 121.284 120.200 0.266 0.000 2.072 140 E HA -0.330 4.024 4.350 0.006 0.000 0.218 140 E C 1.252 177.891 176.600 0.065 0.000 1.051 140 E CA 2.651 59.124 56.400 0.121 0.000 0.880 140 E CB -0.285 29.490 29.700 0.124 0.000 0.783 140 E HN 0.689 nan 8.360 nan 0.000 0.473 141 N N -0.569 118.168 118.700 0.061 0.000 2.244 141 N HA -0.086 4.658 4.740 0.006 0.000 0.183 141 N C 1.825 177.352 175.510 0.028 0.000 1.016 141 N CA 1.189 54.255 53.050 0.027 0.000 0.866 141 N CB -0.252 38.239 38.487 0.007 0.000 0.980 141 N HN 0.111 nan 8.380 nan 0.000 0.430 142 V N 1.331 121.274 119.914 0.049 0.000 2.407 142 V HA -0.178 3.945 4.120 0.006 0.000 0.248 142 V C 2.351 178.446 176.094 0.002 0.000 1.055 142 V CA 1.746 64.073 62.300 0.044 0.000 1.049 142 V CB -0.889 30.981 31.823 0.079 0.000 0.662 142 V HN 0.284 nan 8.190 nan 0.000 0.455 143 A N -0.918 121.884 122.820 -0.030 0.000 1.898 143 A HA -0.259 4.065 4.320 0.006 0.000 0.216 143 A C 2.179 179.723 177.584 -0.067 0.000 1.181 143 A CA 1.706 53.682 52.037 -0.102 0.000 0.620 143 A CB -0.452 18.479 19.000 -0.116 0.000 0.819 143 A HN 0.603 nan 8.150 nan 0.000 0.442 144 Q N -0.921 118.862 119.800 -0.029 0.000 2.096 144 Q HA -0.213 4.131 4.340 0.006 0.000 0.204 144 Q C 2.322 178.319 176.000 -0.005 0.000 0.982 144 Q CA 1.745 57.539 55.803 -0.015 0.000 0.850 144 Q CB -0.464 28.272 28.738 -0.003 0.000 0.901 144 Q HN 0.773 nan 8.270 nan 0.000 0.422 145 C N 0.231 119.534 119.300 0.005 0.000 2.446 145 C HA -0.092 4.372 4.460 0.006 0.000 0.277 145 C C 3.158 178.166 174.990 0.030 0.000 1.275 145 C CA 1.073 60.105 59.018 0.022 0.000 1.727 145 C CB -0.996 26.763 27.740 0.032 0.000 2.010 145 C HN 0.656 nan 8.230 nan 0.000 0.486 146 S N 0.840 116.550 115.700 0.016 0.000 2.423 146 S HA -0.016 4.458 4.470 0.006 0.000 0.231 146 S C 1.706 176.318 174.600 0.021 0.000 1.014 146 S CA 1.635 59.856 58.200 0.035 0.000 0.965 146 S CB -0.527 62.652 63.200 -0.035 0.000 0.785 146 S HN 0.612 nan 8.310 nan 0.000 0.495 147 G N -0.643 108.148 108.800 -0.015 0.000 3.088 147 G HA2 0.479 4.442 3.960 0.006 0.000 0.217 147 G HA3 0.479 4.442 3.960 0.006 0.000 0.217 147 G C 0.971 175.876 174.900 0.009 0.000 1.159 147 G CA -0.003 45.088 45.100 -0.014 0.000 0.760 147 G HN 1.329 nan 8.290 nan 0.000 0.550 148 G N -0.690 108.124 108.800 0.023 0.000 2.213 148 G HA2 -0.082 3.881 3.960 0.006 0.000 0.236 148 G HA3 -0.082 3.881 3.960 0.006 0.000 0.236 148 G C 1.418 176.337 174.900 0.032 0.000 0.991 148 G CA 0.966 46.086 45.100 0.034 0.000 0.629 148 G HN 1.068 nan 8.290 nan 0.000 0.517 149 A N 0.758 123.589 122.820 0.019 0.000 1.873 149 A HA 0.456 4.779 4.320 0.006 0.000 0.215 149 A C 2.859 180.454 177.584 0.018 0.000 1.186 149 A CA 2.919 54.965 52.037 0.015 0.000 0.616 149 A CB -0.991 18.011 19.000 0.003 0.000 0.823 149 A HN 1.788 nan 8.150 nan 0.000 0.442 150 A N -0.004 122.827 122.820 0.019 0.000 1.883 150 A HA 0.085 4.408 4.320 0.006 0.000 0.217 150 A C 2.506 180.109 177.584 0.033 0.000 1.186 150 A CA 2.349 54.399 52.037 0.021 0.000 0.624 150 A CB -1.098 17.915 19.000 0.021 0.000 0.822 150 A HN 1.144 nan 8.150 nan 0.000 0.444 151 A N -0.682 122.163 122.820 0.042 0.000 1.972 151 A HA -0.050 4.274 4.320 0.006 0.000 0.219 151 A C 2.125 179.751 177.584 0.071 0.000 1.169 151 A CA 2.261 54.331 52.037 0.056 0.000 0.635 151 A CB -0.959 18.076 19.000 0.058 0.000 0.810 151 A HN 0.877 nan 8.150 nan 0.000 0.446 152 T N -4.061 110.533 114.554 0.067 0.000 3.134 152 T HA 0.310 4.664 4.350 0.006 0.000 0.260 152 T C 0.175 174.906 174.700 0.051 0.000 1.027 152 T CA 0.266 62.419 62.100 0.088 0.000 0.913 152 T CB -0.014 68.914 68.868 0.100 0.000 1.046 152 T HN 0.098 nan 8.240 nan 0.000 0.553 153 T N 1.507 116.075 114.554 0.024 0.000 2.824 153 T HA 0.705 5.058 4.350 0.006 0.000 0.282 153 T C 0.459 175.147 174.700 -0.021 0.000 0.993 153 T CA 0.148 62.238 62.100 -0.016 0.000 0.967 153 T CB 1.353 70.211 68.868 -0.018 0.000 0.960 153 T HN 0.758 nan 8.240 nan 0.000 0.441 154 G N 2.383 111.138 108.800 -0.076 0.000 2.378 154 G HA2 0.052 4.015 3.960 0.006 0.000 0.198 154 G HA3 0.052 4.015 3.960 0.006 0.000 0.198 154 G C -1.592 173.198 174.900 -0.184 0.000 1.223 154 G CA -0.942 44.133 45.100 -0.040 0.000 1.088 154 G HN 0.556 nan 8.290 nan 0.000 0.530 155 F N 0.499 120.347 119.950 -0.170 0.000 2.507 155 F HA 0.555 5.085 4.527 0.005 0.000 0.327 155 F C 1.394 177.049 175.800 -0.242 0.000 1.068 155 F CA 0.096 57.871 58.000 -0.374 0.000 0.965 155 F CB 1.384 39.993 39.000 -0.652 0.000 1.192 155 F HN 0.757 nan 8.300 nan 0.000 0.476 156 W N 0.047 121.492 121.300 0.241 0.000 2.392 156 W HA -0.098 4.564 4.660 0.004 0.000 0.279 156 W C 1.037 177.634 176.519 0.130 0.000 1.225 156 W CA 1.159 58.592 57.345 0.147 0.000 1.233 156 W CB -0.825 28.705 29.460 0.117 0.000 1.122 156 W HN 0.424 nan 8.180 nan 0.000 0.561 157 D N -0.304 120.039 120.400 -0.094 0.000 2.368 157 D HA 0.286 4.929 4.640 0.006 0.000 0.218 157 D C 0.800 177.088 176.300 -0.020 0.000 1.112 157 D CA 0.247 54.263 54.000 0.026 0.000 0.834 157 D CB -0.281 40.534 40.800 0.026 0.000 0.953 157 D HN 0.178 nan 8.370 nan 0.000 0.505 158 G N 0.331 109.122 108.800 -0.015 0.000 3.140 158 G HA2 0.609 4.573 3.960 0.006 0.000 0.271 158 G HA3 0.609 4.573 3.960 0.006 0.000 0.271 158 G C -2.886 172.031 174.900 0.028 0.000 1.370 158 G CA -1.401 43.697 45.100 -0.004 0.000 1.014 158 G HN -0.057 nan 8.290 nan 0.000 0.541 159 P HA 0.366 nan 4.420 nan 0.000 0.276 159 P C -2.763 174.557 177.300 0.034 0.000 1.261 159 P CA -1.414 61.702 63.100 0.027 0.000 0.800 159 P CB 0.471 32.180 31.700 0.016 0.000 1.066 160 P HA 0.074 nan 4.420 nan 0.000 0.265 160 P C -0.481 176.832 177.300 0.022 0.000 1.187 160 P CA 0.845 63.965 63.100 0.033 0.000 0.766 160 P CB -0.048 31.672 31.700 0.033 0.000 0.820 161 T N 1.629 116.193 114.554 0.017 0.000 2.848 161 T HA 0.395 4.748 4.350 0.006 0.000 0.285 161 T C -0.092 174.608 174.700 0.001 0.000 0.995 161 T CA -0.680 61.425 62.100 0.007 0.000 0.970 161 T CB 0.982 69.855 68.868 0.009 0.000 0.976 161 T HN 0.283 nan 8.240 nan 0.000 0.441 162 V N 1.761 121.673 119.914 -0.004 0.000 2.775 162 V HA 0.589 4.713 4.120 0.006 0.000 0.299 162 V C 0.321 176.408 176.094 -0.013 0.000 1.062 162 V CA -0.437 61.859 62.300 -0.007 0.000 1.063 162 V CB 0.846 32.664 31.823 -0.008 0.000 0.994 162 V HN 0.832 nan 8.190 nan 0.000 0.483 163 S N 3.381 119.074 115.700 -0.013 0.000 2.562 163 S HA 0.488 4.962 4.470 0.006 0.000 0.275 163 S C 1.358 175.949 174.600 -0.016 0.000 1.281 163 S CA 0.108 58.297 58.200 -0.019 0.000 1.045 163 S CB 1.401 64.590 63.200 -0.018 0.000 0.962 163 S HN 1.232 nan 8.310 nan 0.000 0.503 164 G N 1.427 110.215 108.800 -0.021 0.000 2.443 164 G HA2 0.132 4.096 3.960 0.006 0.000 0.219 164 G HA3 0.132 4.096 3.960 0.006 0.000 0.219 164 G C 0.527 175.422 174.900 -0.008 0.000 1.131 164 G CA 0.470 45.559 45.100 -0.018 0.000 0.775 164 G HN 0.913 nan 8.290 nan 0.000 0.547 165 A N 0.283 123.099 122.820 -0.007 0.000 2.425 165 A HA 0.613 4.937 4.320 0.006 0.000 0.249 165 A C 0.950 178.546 177.584 0.020 0.000 1.084 165 A CA 0.342 52.383 52.037 0.006 0.000 0.781 165 A CB 0.465 19.465 19.000 -0.001 0.000 1.019 165 A HN 0.945 nan 8.150 nan 0.000 0.490 166 A N 2.985 125.830 122.820 0.043 0.000 3.048 166 A HA 0.384 4.707 4.320 0.006 0.000 0.264 166 A C 1.039 178.653 177.584 0.050 0.000 1.796 166 A CA -0.279 51.793 52.037 0.058 0.000 1.445 166 A CB -0.912 18.150 19.000 0.104 0.000 1.074 166 A HN 0.858 nan 8.150 nan 0.000 0.621 167 L N 0.525 121.766 121.223 0.029 0.000 2.131 167 L HA -0.137 4.206 4.340 0.006 0.000 0.210 167 L C 2.634 179.508 176.870 0.006 0.000 1.092 167 L CA 1.443 56.295 54.840 0.021 0.000 0.759 167 L CB -0.318 41.745 42.059 0.006 0.000 0.903 167 L HN 0.666 nan 8.230 nan 0.000 0.435 168 G N -0.598 108.204 108.800 0.003 0.000 2.404 168 G HA2 -0.164 3.800 3.960 0.006 0.000 0.213 168 G HA3 -0.164 3.800 3.960 0.006 0.000 0.213 168 G C 0.886 175.778 174.900 -0.013 0.000 1.189 168 G CA 0.732 45.820 45.100 -0.020 0.000 0.796 168 G HN 0.298 nan 8.290 nan 0.000 0.532 169 D N -0.206 120.205 120.400 0.019 0.000 2.454 169 D HA 0.111 4.754 4.640 0.006 0.000 0.247 169 D C 2.818 179.151 176.300 0.055 0.000 1.143 169 D CA 0.828 54.839 54.000 0.018 0.000 0.972 169 D CB 0.067 40.883 40.800 0.026 0.000 1.070 169 D HN 0.117 nan 8.370 nan 0.000 0.433 170 S N 0.411 116.177 115.700 0.110 0.000 2.374 170 S HA -0.222 4.252 4.470 0.006 0.000 0.227 170 S C 1.708 176.380 174.600 0.120 0.000 1.037 170 S CA 1.289 59.582 58.200 0.155 0.000 1.024 170 S CB -0.477 62.847 63.200 0.207 0.000 0.861 170 S HN 0.220 nan 8.310 nan 0.000 0.456 171 N N 1.352 120.117 118.700 0.109 0.000 2.104 171 N HA -0.094 4.649 4.740 0.006 0.000 0.190 171 N C 1.618 177.258 175.510 0.217 0.000 1.024 171 N CA 1.950 55.092 53.050 0.153 0.000 0.853 171 N CB -0.448 38.111 38.487 0.120 0.000 1.008 171 N HN 0.234 nan 8.380 nan 0.000 0.424 172 S N -0.990 114.768 115.700 0.098 0.000 2.383 172 S HA -0.000 4.473 4.470 0.006 0.000 0.227 172 S C 1.940 176.594 174.600 0.090 0.000 1.026 172 S CA 1.063 59.296 58.200 0.055 0.000 0.981 172 S CB -0.913 62.269 63.200 -0.029 0.000 0.818 172 S HN 0.637 nan 8.310 nan 0.000 0.472 173 G N 1.917 110.762 108.800 0.075 0.000 2.418 173 G HA2 -0.187 3.776 3.960 0.006 0.000 0.217 173 G HA3 -0.187 3.776 3.960 0.006 0.000 0.217 173 G C 1.349 176.297 174.900 0.080 0.000 1.158 173 G CA 0.881 46.020 45.100 0.065 0.000 0.771 173 G HN 0.305 nan 8.290 nan 0.000 0.545 174 M N 0.084 119.745 119.600 0.101 0.000 2.175 174 M HA 0.018 4.501 4.480 0.006 0.000 0.264 174 M C 2.170 178.489 176.300 0.032 0.000 1.063 174 M CA 1.144 56.489 55.300 0.076 0.000 1.119 174 M CB -1.330 31.310 32.600 0.066 0.000 1.377 174 M HN 0.316 nan 8.290 nan 0.000 0.415 175 H N -0.160 118.926 119.070 0.027 0.000 2.353 175 H HA -0.120 4.440 4.556 0.006 0.000 0.300 175 H C 1.898 177.226 175.328 -0.000 0.000 1.090 175 H CA 1.568 57.623 56.048 0.012 0.000 1.327 175 H CB -0.200 29.563 29.762 0.000 0.000 1.383 175 H HN 0.144 nan 8.280 nan 0.000 0.508 176 L N 0.035 121.328 121.223 0.115 0.000 2.083 176 L HA -0.159 4.184 4.340 0.006 0.000 0.209 176 L C 2.346 179.230 176.870 0.023 0.000 1.083 176 L CA 1.473 56.341 54.840 0.047 0.000 0.752 176 L CB -0.483 41.589 42.059 0.021 0.000 0.899 176 L HN 0.330 nan 8.230 nan 0.000 0.433 177 M N -1.171 118.444 119.600 0.025 0.000 2.108 177 M HA -0.260 4.224 4.480 0.006 0.000 0.261 177 M C 2.125 178.419 176.300 -0.010 0.000 1.066 177 M CA 1.939 57.243 55.300 0.008 0.000 1.107 177 M CB -0.175 32.439 32.600 0.024 0.000 1.356 177 M HN 0.310 nan 8.290 nan 0.000 0.406 178 I N -0.375 120.187 120.570 -0.013 0.000 2.163 178 I HA -0.228 3.946 4.170 0.006 0.000 0.243 178 I C 2.537 178.649 176.117 -0.008 0.000 1.085 178 I CA 1.471 62.757 61.300 -0.024 0.000 1.347 178 I CB -1.225 36.754 38.000 -0.035 0.000 1.044 178 I HN 0.469 nan 8.210 nan 0.000 0.408 179 G N 1.251 110.054 108.800 0.004 0.000 2.446 179 G HA2 -0.234 3.730 3.960 0.006 0.000 0.217 179 G HA3 -0.234 3.730 3.960 0.006 0.000 0.217 179 G C 1.702 176.592 174.900 -0.016 0.000 1.168 179 G CA 0.854 45.951 45.100 -0.005 0.000 0.771 179 G HN 0.324 nan 8.290 nan 0.000 0.551 180 I N 0.342 120.903 120.570 -0.015 0.000 2.179 180 I HA -0.150 4.024 4.170 0.006 0.000 0.242 180 I C 2.735 178.845 176.117 -0.013 0.000 1.088 180 I CA 0.792 62.082 61.300 -0.017 0.000 1.357 180 I CB -0.218 37.774 38.000 -0.014 0.000 1.051 180 I HN 0.128 nan 8.210 nan 0.000 0.409 181 L N 0.324 121.539 121.223 -0.014 0.000 2.083 181 L HA -0.183 4.161 4.340 0.006 0.000 0.209 181 L C 2.827 179.699 176.870 0.004 0.000 1.083 181 L CA 1.161 55.995 54.840 -0.009 0.000 0.752 181 L CB -0.733 41.312 42.059 -0.024 0.000 0.899 181 L HN 0.246 nan 8.230 nan 0.000 0.433 182 A N 0.185 123.005 122.820 -0.000 0.000 1.902 182 A HA -0.170 4.153 4.320 0.006 0.000 0.217 182 A C 2.539 180.129 177.584 0.011 0.000 1.181 182 A CA 1.747 53.788 52.037 0.007 0.000 0.623 182 A CB -0.675 18.326 19.000 0.002 0.000 0.818 182 A HN 0.391 nan 8.150 nan 0.000 0.443 183 A N -0.423 122.397 122.820 -0.000 0.000 1.930 183 A HA 0.010 4.333 4.320 0.006 0.000 0.217 183 A C 2.151 179.735 177.584 -0.000 0.000 1.175 183 A CA 1.372 53.408 52.037 -0.002 0.000 0.627 183 A CB -0.546 18.444 19.000 -0.017 0.000 0.815 183 A HN 0.472 nan 8.150 nan 0.000 0.443 184 L N -0.888 120.335 121.223 -0.001 0.000 2.046 184 L HA -0.199 4.144 4.340 0.006 0.000 0.208 184 L C 2.671 179.569 176.870 0.047 0.000 1.077 184 L CA 1.751 56.582 54.840 -0.014 0.000 0.747 184 L CB -0.407 41.654 42.059 0.004 0.000 0.896 184 L HN 0.477 nan 8.230 nan 0.000 0.432 185 E N 0.840 121.102 120.200 0.104 0.000 2.051 185 E HA -0.246 4.107 4.350 0.006 0.000 0.192 185 E C 2.075 178.764 176.600 0.148 0.000 0.991 185 E CA 1.406 57.911 56.400 0.176 0.000 0.799 185 E CB -0.258 29.493 29.700 0.085 0.000 0.748 185 E HN 0.433 nan 8.360 nan 0.000 0.449 186 I N -0.024 120.590 120.570 0.073 0.000 2.493 186 I HA -0.170 4.003 4.170 0.006 0.000 0.254 186 I C 2.462 178.604 176.117 0.042 0.000 1.160 186 I CA 0.738 62.071 61.300 0.055 0.000 1.445 186 I CB -0.067 37.954 38.000 0.036 0.000 1.086 186 I HN 0.100 nan 8.210 nan 0.000 0.433 187 R N -0.191 120.309 120.500 0.000 0.000 2.148 187 R HA -0.192 4.152 4.340 0.006 0.000 0.227 187 R C 2.186 178.435 176.300 -0.085 0.000 1.103 187 R CA 1.139 57.205 56.100 -0.056 0.000 0.983 187 R CB -0.259 29.975 30.300 -0.111 0.000 0.874 187 R HN 0.499 nan 8.270 nan 0.000 0.451 188 H N 0.060 119.135 119.070 0.007 0.000 2.456 188 H HA -0.098 4.462 4.556 0.006 0.000 0.296 188 H C 1.603 176.934 175.328 0.005 0.000 1.079 188 H CA 1.478 57.528 56.048 0.003 0.000 1.322 188 H CB 0.292 30.053 29.762 -0.001 0.000 1.388 188 H HN 0.227 nan 8.280 nan 0.000 0.538 189 K N -0.288 120.181 120.400 0.114 0.000 2.078 189 K HA -0.043 4.281 4.320 0.006 0.000 0.203 189 K C 2.402 179.028 176.600 0.042 0.000 1.043 189 K CA 1.454 57.782 56.287 0.068 0.000 0.960 189 K CB 0.101 32.634 32.500 0.056 0.000 0.761 189 K HN 0.262 nan 8.250 nan 0.000 0.448 190 T N -2.685 111.889 114.554 0.033 0.000 3.054 190 T HA 0.114 4.468 4.350 0.006 0.000 0.259 190 T C 1.545 176.254 174.700 0.015 0.000 1.092 190 T CA 0.590 62.705 62.100 0.025 0.000 1.121 190 T CB 0.065 68.951 68.868 0.030 0.000 0.912 190 T HN 0.334 nan 8.240 nan 0.000 0.489 191 G N 1.832 110.634 108.800 0.003 0.000 2.168 191 G HA2 -0.221 3.742 3.960 0.006 0.000 0.257 191 G HA3 -0.221 3.742 3.960 0.006 0.000 0.257 191 G C 0.007 174.904 174.900 -0.005 0.000 0.997 191 G CA 0.028 45.122 45.100 -0.011 0.000 0.708 191 G HN 0.666 nan 8.290 nan 0.000 0.520 192 R N -0.281 120.225 120.500 0.010 0.000 2.686 192 R HA 0.633 4.977 4.340 0.006 0.000 0.283 192 R C 0.640 176.980 176.300 0.066 0.000 0.978 192 R CA -0.139 55.982 56.100 0.035 0.000 0.897 192 R CB 1.370 31.698 30.300 0.047 0.000 1.192 192 R HN 0.391 nan 8.270 nan 0.000 0.457 193 G N 0.841 109.708 108.800 0.112 0.000 2.572 193 G HA2 0.353 4.317 3.960 0.006 0.000 0.261 193 G HA3 0.353 4.317 3.960 0.006 0.000 0.261 193 G C -0.552 174.535 174.900 0.312 0.000 1.197 193 G CA -0.169 45.044 45.100 0.190 0.000 0.870 193 G HN 0.384 nan 8.290 nan 0.000 0.548 194 Q N -1.024 118.903 119.800 0.211 0.000 2.484 194 Q HA 0.349 4.692 4.340 0.006 0.000 0.285 194 Q C -0.787 174.951 176.000 -0.436 0.000 1.097 194 Q CA -0.904 54.937 55.803 0.062 0.000 0.802 194 Q CB 2.768 31.505 28.738 -0.002 0.000 1.444 194 Q HN 0.522 nan 8.270 nan 0.000 0.429 195 K N 1.174 121.031 120.400 -0.905 0.000 2.201 195 K HA 0.474 4.798 4.320 0.006 0.000 0.278 195 K C -1.422 174.911 176.600 -0.447 0.000 1.027 195 K CA -0.278 55.409 56.287 -1.001 0.000 0.909 195 K CB 1.242 32.899 32.500 -1.406 0.000 1.062 195 K HN 0.360 nan 8.250 nan 0.000 0.465 196 V N 3.111 122.844 119.914 -0.301 0.000 2.656 196 V HA 0.815 4.938 4.120 0.006 0.000 0.307 196 V C -1.486 174.527 176.094 -0.135 0.000 1.051 196 V CA -0.395 61.803 62.300 -0.170 0.000 0.893 196 V CB 1.684 33.443 31.823 -0.106 0.000 0.999 196 V HN 0.956 nan 8.190 nan 0.000 0.426 197 A N 5.268 128.028 122.820 -0.099 0.000 2.449 197 A HA 0.872 5.196 4.320 0.006 0.000 0.302 197 A C -1.552 176.002 177.584 -0.050 0.000 1.048 197 A CA -0.527 51.466 52.037 -0.074 0.000 0.708 197 A CB 2.184 21.139 19.000 -0.076 0.000 1.274 197 A HN 0.977 nan 8.150 nan 0.000 0.410 198 V N 1.715 121.603 119.914 -0.045 0.000 2.444 198 V HA 0.654 4.778 4.120 0.006 0.000 0.294 198 V C 0.536 176.587 176.094 -0.071 0.000 1.022 198 V CA -0.332 61.940 62.300 -0.047 0.000 0.850 198 V CB 1.448 33.258 31.823 -0.022 0.000 0.992 198 V HN 1.305 nan 8.190 nan 0.000 0.426 199 A N 5.058 127.826 122.820 -0.087 0.000 2.331 199 A HA 0.578 4.902 4.320 0.006 0.000 0.283 199 A C 1.066 178.548 177.584 -0.171 0.000 1.142 199 A CA -0.377 51.586 52.037 -0.123 0.000 0.812 199 A CB 0.523 19.458 19.000 -0.108 0.000 1.074 199 A HN 0.911 nan 8.150 nan 0.000 0.497 200 M N 0.836 120.314 119.600 -0.203 0.000 2.108 200 M HA -0.222 4.261 4.480 0.006 0.000 0.261 200 M C 2.256 178.417 176.300 -0.233 0.000 1.066 200 M CA 2.074 57.252 55.300 -0.204 0.000 1.107 200 M CB -0.290 32.189 32.600 -0.201 0.000 1.356 200 M HN 0.981 nan 8.290 nan 0.000 0.406 201 Q N 0.695 120.301 119.800 -0.323 0.000 2.096 201 Q HA -0.235 4.108 4.340 0.006 0.000 0.204 201 Q C 1.156 177.062 176.000 -0.158 0.000 0.982 201 Q CA 1.956 57.597 55.803 -0.270 0.000 0.850 201 Q CB 0.047 28.573 28.738 -0.353 0.000 0.901 201 Q HN 0.468 nan 8.270 nan 0.000 0.422 202 D N -0.105 120.204 120.400 -0.152 0.000 2.149 202 D HA -0.061 4.582 4.640 0.006 0.000 0.201 202 D C 1.688 177.863 176.300 -0.208 0.000 0.972 202 D CA 1.240 55.166 54.000 -0.123 0.000 0.835 202 D CB -0.300 40.445 40.800 -0.092 0.000 0.966 202 D HN 0.386 nan 8.370 nan 0.000 0.476 203 A N 0.571 123.206 122.820 -0.309 0.000 1.902 203 A HA -0.140 4.184 4.320 0.006 0.000 0.217 203 A C 2.436 179.846 177.584 -0.291 0.000 1.181 203 A CA 1.216 52.925 52.037 -0.547 0.000 0.623 203 A CB -0.741 17.968 19.000 -0.485 0.000 0.818 203 A HN 0.144 nan 8.150 nan 0.000 0.443 204 V N -0.135 119.680 119.914 -0.165 0.000 2.307 204 V HA -0.232 3.892 4.120 0.006 0.000 0.245 204 V C 2.483 178.543 176.094 -0.057 0.000 1.045 204 V CA 1.815 64.064 62.300 -0.084 0.000 1.024 204 V CB -0.707 31.073 31.823 -0.072 0.000 0.651 204 V HN 0.605 nan 8.190 nan 0.000 0.449 205 L N 0.323 121.509 121.223 -0.062 0.000 2.083 205 L HA -0.235 4.108 4.340 0.006 0.000 0.209 205 L C 2.500 179.361 176.870 -0.015 0.000 1.083 205 L CA 1.951 56.776 54.840 -0.026 0.000 0.752 205 L CB -0.568 41.482 42.059 -0.015 0.000 0.899 205 L HN 0.540 nan 8.230 nan 0.000 0.433 206 N N 0.153 118.830 118.700 -0.038 0.000 2.104 206 N HA -0.222 4.522 4.740 0.006 0.000 0.190 206 N C 1.876 177.414 175.510 0.046 0.000 1.024 206 N CA 1.187 54.244 53.050 0.012 0.000 0.853 206 N CB 0.006 38.511 38.487 0.029 0.000 1.008 206 N HN 0.355 nan 8.380 nan 0.000 0.424 207 L N 0.610 121.858 121.223 0.042 0.000 2.291 207 L HA -0.015 4.329 4.340 0.006 0.000 0.214 207 L C 1.475 178.363 176.870 0.029 0.000 1.120 207 L CA 0.379 55.249 54.840 0.049 0.000 0.799 207 L CB 0.144 42.235 42.059 0.054 0.000 0.925 207 L HN 0.050 nan 8.230 nan 0.000 0.446 208 V N -0.466 119.461 119.914 0.021 0.000 3.421 208 V HA 0.019 4.143 4.120 0.006 0.000 0.316 208 V C 2.174 178.286 176.094 0.031 0.000 1.347 208 V CA 0.197 62.513 62.300 0.025 0.000 1.183 208 V CB -0.265 31.572 31.823 0.023 0.000 1.092 208 V HN 0.372 nan 8.190 nan 0.000 0.433 209 R N 0.801 121.319 120.500 0.029 0.000 2.103 209 R HA -0.228 4.116 4.340 0.006 0.000 0.242 209 R C 2.152 178.472 176.300 0.032 0.000 1.142 209 R CA 2.018 58.135 56.100 0.029 0.000 0.960 209 R CB -0.247 30.070 30.300 0.028 0.000 0.858 209 R HN 0.466 nan 8.270 nan 0.000 0.439 210 I N 1.394 121.985 120.570 0.035 0.000 2.335 210 I HA -0.264 3.909 4.170 0.006 0.000 0.251 210 I C 1.512 177.668 176.117 0.064 0.000 1.129 210 I CA 1.634 62.960 61.300 0.043 0.000 1.402 210 I CB 0.005 38.029 38.000 0.040 0.000 1.069 210 I HN 0.074 nan 8.210 nan 0.000 0.424 211 K N -0.472 119.968 120.400 0.067 0.000 2.243 211 K HA 0.019 4.342 4.320 0.006 0.000 0.201 211 K C 1.955 178.590 176.600 0.059 0.000 1.051 211 K CA 0.702 57.040 56.287 0.086 0.000 0.970 211 K CB -0.578 31.975 32.500 0.089 0.000 0.755 211 K HN 0.282 nan 8.250 nan 0.000 0.465 212 L N 1.812 123.060 121.223 0.042 0.000 2.109 212 L HA -0.021 4.322 4.340 0.006 0.000 0.207 212 L C 2.503 179.385 176.870 0.021 0.000 1.086 212 L CA 1.429 56.287 54.840 0.029 0.000 0.760 212 L CB -0.375 41.699 42.059 0.025 0.000 0.910 212 L HN 0.053 nan 8.230 nan 0.000 0.437 213 R N -0.382 120.132 120.500 0.024 0.000 2.096 213 R HA -0.203 4.140 4.340 0.006 0.000 0.240 213 R C 1.755 178.060 176.300 0.009 0.000 1.139 213 R CA 2.177 58.286 56.100 0.015 0.000 0.952 213 R CB -0.428 29.884 30.300 0.020 0.000 0.854 213 R HN 0.402 nan 8.270 nan 0.000 0.436 214 D N 0.050 120.465 120.400 0.026 0.000 2.144 214 D HA -0.167 4.477 4.640 0.006 0.000 0.200 214 D C 1.915 178.196 176.300 -0.033 0.000 0.978 214 D CA 1.037 55.037 54.000 0.001 0.000 0.833 214 D CB -0.296 40.536 40.800 0.052 0.000 0.961 214 D HN 0.243 nan 8.370 nan 0.000 0.470 215 Q N 0.954 120.752 119.800 -0.004 0.000 2.084 215 Q HA -0.157 4.186 4.340 0.006 0.000 0.202 215 Q C 1.962 177.952 176.000 -0.017 0.000 0.978 215 Q CA 1.578 57.378 55.803 -0.005 0.000 0.844 215 Q CB -0.160 28.586 28.738 0.014 0.000 0.898 215 Q HN 0.350 nan 8.270 nan 0.000 0.426 216 Q N -0.645 119.146 119.800 -0.015 0.000 2.079 216 Q HA -0.086 4.258 4.340 0.006 0.000 0.200 216 Q C 2.237 178.216 176.000 -0.035 0.000 0.974 216 Q CA 1.231 57.023 55.803 -0.019 0.000 0.840 216 Q CB -0.096 28.635 28.738 -0.012 0.000 0.898 216 Q HN 0.321 nan 8.270 nan 0.000 0.430 217 R N 0.318 120.790 120.500 -0.047 0.000 2.103 217 R HA -0.184 4.159 4.340 0.006 0.000 0.242 217 R C 2.298 178.538 176.300 -0.100 0.000 1.142 217 R CA 1.252 57.309 56.100 -0.072 0.000 0.960 217 R CB -0.450 29.800 30.300 -0.082 0.000 0.858 217 R HN 0.167 nan 8.270 nan 0.000 0.439 218 L N 1.521 122.679 121.223 -0.109 0.000 2.017 218 L HA -0.152 4.192 4.340 0.006 0.000 0.208 218 L C 1.743 178.576 176.870 -0.061 0.000 1.073 218 L CA 1.832 56.603 54.840 -0.114 0.000 0.745 218 L CB -0.368 41.644 42.059 -0.079 0.000 0.894 218 L HN 0.122 nan 8.230 nan 0.000 0.432 219 E N -0.796 119.381 120.200 -0.039 0.000 2.077 219 E HA -0.227 4.126 4.350 0.006 0.000 0.193 219 E C 2.295 178.877 176.600 -0.029 0.000 0.989 219 E CA 1.380 57.766 56.400 -0.023 0.000 0.800 219 E CB -0.093 29.598 29.700 -0.015 0.000 0.746 219 E HN 0.479 nan 8.360 nan 0.000 0.452 220 R N -0.346 120.132 120.500 -0.038 0.000 2.093 220 R HA -0.044 4.300 4.340 0.006 0.000 0.224 220 R C 2.336 178.610 176.300 -0.043 0.000 1.101 220 R CA 1.746 57.825 56.100 -0.036 0.000 0.979 220 R CB 0.017 30.295 30.300 -0.036 0.000 0.877 220 R HN 0.248 nan 8.270 nan 0.000 0.441 221 T N -5.100 109.417 114.554 -0.062 0.000 2.959 221 T HA 0.237 4.590 4.350 0.006 0.000 0.254 221 T C 1.350 176.003 174.700 -0.079 0.000 1.003 221 T CA 0.448 62.505 62.100 -0.070 0.000 0.950 221 T CB 1.211 70.026 68.868 -0.089 0.000 1.090 221 T HN 0.320 nan 8.240 nan 0.000 0.503 222 G N 1.367 110.118 108.800 -0.082 0.000 2.184 222 G HA2 -0.210 3.754 3.960 0.006 0.000 0.264 222 G HA3 -0.210 3.754 3.960 0.006 0.000 0.264 222 G C -0.090 174.734 174.900 -0.126 0.000 0.975 222 G CA 0.443 45.506 45.100 -0.062 0.000 0.642 222 G HN 0.861 nan 8.290 nan 0.000 0.536 223 I N -0.385 120.011 120.570 -0.291 0.000 2.841 223 I HA 0.604 4.777 4.170 0.006 0.000 0.298 223 I C -1.056 174.595 176.117 -0.776 0.000 1.304 223 I CA -1.346 59.583 61.300 -0.619 0.000 1.019 223 I CB 1.689 39.493 38.000 -0.327 0.000 1.282 223 I HN -0.034 nan 8.210 nan 0.000 0.432 224 L N 7.301 127.698 121.223 -1.377 0.000 2.337 224 L HA 0.500 4.844 4.340 0.006 0.000 0.269 224 L C 0.993 177.681 176.870 -0.304 0.000 1.018 224 L CA -0.353 54.051 54.840 -0.726 0.000 0.876 224 L CB 1.563 43.120 42.059 -0.837 0.000 1.236 224 L HN 0.797 nan 8.230 nan 0.000 0.436 225 A N 2.260 125.038 122.820 -0.070 0.000 2.015 225 A HA -0.130 4.194 4.320 0.006 0.000 0.219 225 A C 1.964 179.689 177.584 0.234 0.000 1.163 225 A CA 1.379 53.461 52.037 0.074 0.000 0.646 225 A CB -0.145 18.949 19.000 0.156 0.000 0.806 225 A HN 0.801 nan 8.150 nan 0.000 0.448 226 E N -1.148 119.287 120.200 0.391 0.000 2.489 226 E HA -0.034 4.320 4.350 0.006 0.000 0.193 226 E C -0.664 176.134 176.600 0.330 0.000 1.057 226 E CA -0.174 56.478 56.400 0.421 0.000 0.866 226 E CB -0.342 29.578 29.700 0.366 0.000 0.916 226 E HN 0.530 nan 8.360 nan 0.000 0.500 227 Y N 1.164 121.570 120.300 0.178 0.000 2.301 227 Y HA 0.237 4.791 4.550 0.008 0.000 0.325 227 Y C -1.328 174.642 175.900 0.116 0.000 1.203 227 Y CA -2.403 55.829 58.100 0.221 0.000 1.255 227 Y CB 1.081 39.778 38.460 0.395 0.000 1.232 227 Y HN -0.135 nan 8.280 nan 0.000 0.501 228 P HA -0.188 nan 4.420 nan 0.000 0.216 228 P C 0.807 178.035 177.300 -0.120 0.000 1.150 228 P CA 1.597 64.608 63.100 -0.148 0.000 0.837 228 P CB 0.315 31.901 31.700 -0.191 0.000 0.786 229 Q N -0.654 119.088 119.800 -0.097 0.000 2.364 229 Q HA -0.045 4.299 4.340 0.006 0.000 0.209 229 Q C 2.118 178.108 176.000 -0.017 0.000 0.977 229 Q CA 1.486 57.141 55.803 -0.246 0.000 0.885 229 Q CB -1.040 27.325 28.738 -0.621 0.000 0.941 229 Q HN 0.216 nan 8.270 nan 0.000 0.464 230 A N 0.354 123.328 122.820 0.256 0.000 2.066 230 A HA -0.137 4.186 4.320 0.006 0.000 0.218 230 A C 1.112 178.698 177.584 0.004 0.000 1.157 230 A CA 0.259 52.421 52.037 0.209 0.000 0.670 230 A CB -0.235 18.862 19.000 0.162 0.000 0.804 230 A HN 0.359 nan 8.150 nan 0.000 0.453 231 Q N 1.028 120.787 119.800 -0.069 0.000 2.296 231 Q HA 0.230 4.573 4.340 0.006 0.000 0.263 231 Q C -2.551 173.408 176.000 -0.069 0.000 1.026 231 Q CA -2.244 53.488 55.803 -0.118 0.000 0.912 231 Q CB 0.515 29.126 28.738 -0.211 0.000 1.198 231 Q HN 0.150 nan 8.270 nan 0.000 0.407 232 P HA -0.134 nan 4.420 nan 0.000 0.264 232 P C -0.888 176.394 177.300 -0.029 0.000 1.183 232 P CA 0.521 63.586 63.100 -0.059 0.000 0.763 232 P CB 0.281 31.949 31.700 -0.054 0.000 0.807 233 N N 0.802 119.463 118.700 -0.065 0.000 2.710 233 N HA -0.288 4.456 4.740 0.006 0.000 0.249 233 N C -0.181 175.370 175.510 0.068 0.000 1.059 233 N CA 0.583 53.627 53.050 -0.010 0.000 0.720 233 N CB -1.862 36.714 38.487 0.149 0.000 0.983 233 N HN 0.382 nan 8.380 nan 0.000 0.544 234 F N 0.398 120.200 119.950 -0.246 0.000 2.419 234 F HA 0.466 4.996 4.527 0.006 0.000 0.283 234 F C 1.180 176.823 175.800 -0.261 0.000 1.044 234 F CA 0.926 58.837 58.000 -0.149 0.000 1.376 234 F CB 0.000 38.882 39.000 -0.196 0.000 1.131 234 F HN 0.307 nan 8.300 nan 0.000 0.585 235 A N 0.522 122.871 122.820 -0.785 0.000 2.305 235 A HA 0.605 4.929 4.320 0.006 0.000 0.322 235 A C -1.601 175.396 177.584 -0.978 0.000 1.187 235 A CA -0.213 51.272 52.037 -0.919 0.000 0.825 235 A CB -0.051 18.228 19.000 -1.201 0.000 1.164 235 A HN 0.255 nan 8.150 nan 0.000 0.498 236 F N 0.878 120.806 119.950 -0.036 0.000 2.588 236 F HA 0.402 4.932 4.527 0.004 0.000 0.310 236 F C 0.257 176.181 175.800 0.208 0.000 1.082 236 F CA -0.829 57.202 58.000 0.053 0.000 0.929 236 F CB 1.857 40.866 39.000 0.015 0.000 1.254 236 F HN 0.736 nan 8.300 nan 0.000 0.455 237 D N 0.667 121.248 120.400 0.302 0.000 2.447 237 D HA 0.202 4.845 4.640 0.006 0.000 0.265 237 D C 1.134 177.543 176.300 0.182 0.000 1.250 237 D CA -0.362 53.781 54.000 0.238 0.000 1.046 237 D CB 0.522 41.415 40.800 0.154 0.000 1.095 237 D HN 0.533 nan 8.370 nan 0.000 0.555 238 R N -0.949 119.622 120.500 0.118 0.000 2.103 238 R HA -0.126 4.217 4.340 0.006 0.000 0.242 238 R C 0.623 176.959 176.300 0.060 0.000 1.142 238 R CA 1.803 57.945 56.100 0.071 0.000 0.960 238 R CB -0.134 30.194 30.300 0.046 0.000 0.858 238 R HN 0.526 nan 8.270 nan 0.000 0.439 239 D N -1.607 118.833 120.400 0.066 0.000 2.328 239 D HA 0.108 4.752 4.640 0.006 0.000 0.221 239 D C 0.917 177.248 176.300 0.051 0.000 1.072 239 D CA 0.816 54.844 54.000 0.047 0.000 0.850 239 D CB 0.914 41.739 40.800 0.042 0.000 0.922 239 D HN 0.456 nan 8.370 nan 0.000 0.516 240 G N 1.201 110.051 108.800 0.083 0.000 2.157 240 G HA2 -0.260 3.704 3.960 0.006 0.000 0.248 240 G HA3 -0.260 3.704 3.960 0.006 0.000 0.248 240 G C 0.204 175.216 174.900 0.186 0.000 0.979 240 G CA -0.473 44.673 45.100 0.076 0.000 0.650 240 G HN 0.217 nan 8.290 nan 0.000 0.529 241 N N 2.223 121.032 118.700 0.181 0.000 2.513 241 N HA 0.344 5.088 4.740 0.006 0.000 0.268 241 N C -2.263 173.382 175.510 0.226 0.000 1.180 241 N CA -0.732 52.422 53.050 0.173 0.000 0.948 241 N CB 1.140 39.684 38.487 0.095 0.000 1.083 241 N HN 0.237 nan 8.380 nan 0.000 0.455 242 P HA 0.132 nan 4.420 nan 0.000 0.271 242 P C -0.559 176.626 177.300 -0.192 0.000 1.216 242 P CA 0.027 63.062 63.100 -0.109 0.000 0.776 242 P CB 0.809 32.473 31.700 -0.060 0.000 0.881 243 L N 2.449 123.451 121.223 -0.369 0.000 2.318 243 L HA 0.364 4.708 4.340 0.006 0.000 0.277 243 L C 0.753 177.397 176.870 -0.376 0.000 1.008 243 L CA -0.300 54.355 54.840 -0.309 0.000 0.846 243 L CB 1.249 43.133 42.059 -0.291 0.000 1.220 243 L HN 0.452 nan 8.230 nan 0.000 0.423 244 S N 0.902 116.428 115.700 -0.290 0.000 2.677 244 S HA 0.549 5.022 4.470 0.006 0.000 0.304 244 S C 0.359 174.798 174.600 -0.268 0.000 1.108 244 S CA -0.680 57.365 58.200 -0.259 0.000 0.944 244 S CB 1.237 64.359 63.200 -0.129 0.000 1.127 244 S HN 0.378 nan 8.310 nan 0.000 0.511 245 F N 1.002 120.901 119.950 -0.085 0.000 2.748 245 F HA 0.066 4.596 4.527 0.005 0.000 0.299 245 F C 1.609 177.374 175.800 -0.059 0.000 1.154 245 F CA 0.330 58.285 58.000 -0.075 0.000 1.446 245 F CB -0.254 38.696 39.000 -0.084 0.000 1.112 245 F HN 0.541 nan 8.300 nan 0.000 0.584 246 D N 0.085 120.530 120.400 0.074 0.000 2.133 246 D HA -0.282 4.361 4.640 0.006 0.000 0.192 246 D C 1.578 177.891 176.300 0.021 0.000 1.001 246 D CA 1.472 55.492 54.000 0.033 0.000 0.844 246 D CB -0.399 40.402 40.800 0.002 0.000 0.944 246 D HN 0.348 nan 8.370 nan 0.000 0.447 247 N N -0.679 118.017 118.700 -0.006 0.000 2.204 247 N HA 0.114 4.858 4.740 0.006 0.000 0.219 247 N C -0.576 174.927 175.510 -0.013 0.000 1.151 247 N CA -0.127 52.917 53.050 -0.011 0.000 0.867 247 N CB 0.673 39.146 38.487 -0.024 0.000 1.043 247 N HN 0.031 nan 8.380 nan 0.000 0.516 248 I N 1.167 121.737 120.570 0.000 0.000 2.321 248 I HA 0.122 4.296 4.170 0.006 0.000 0.291 248 I C 1.114 177.274 176.117 0.072 0.000 0.998 248 I CA -0.227 61.078 61.300 0.008 0.000 1.227 248 I CB 1.846 39.794 38.000 -0.087 0.000 1.368 248 I HN 0.056 nan 8.210 nan 0.000 0.466 249 T N -0.296 114.285 114.554 0.046 0.000 3.003 249 T HA 0.161 4.514 4.350 0.006 0.000 0.261 249 T C 0.513 175.237 174.700 0.040 0.000 1.003 249 T CA -0.266 61.859 62.100 0.043 0.000 0.917 249 T CB 0.399 69.284 68.868 0.028 0.000 1.084 249 T HN 0.400 nan 8.240 nan 0.000 0.522 250 S N 0.847 116.574 115.700 0.045 0.000 2.536 250 S HA 0.583 5.056 4.470 0.006 0.000 0.287 250 S C -0.360 174.275 174.600 0.059 0.000 1.101 250 S CA -0.590 57.638 58.200 0.046 0.000 0.950 250 S CB 1.613 64.839 63.200 0.044 0.000 1.056 250 S HN 0.245 nan 8.310 nan 0.000 0.481 251 V N 6.852 126.800 119.914 0.056 0.000 2.555 251 V HA 0.113 4.236 4.120 0.006 0.000 0.299 251 V C -1.548 174.616 176.094 0.118 0.000 1.012 251 V CA -0.286 62.054 62.300 0.065 0.000 1.180 251 V CB -0.632 31.240 31.823 0.081 0.000 0.887 251 V HN 0.711 nan 8.190 nan 0.000 0.476 252 P HA 0.363 nan 4.420 nan 0.000 0.280 252 P C -0.509 176.976 177.300 0.309 0.000 1.272 252 P CA -1.002 62.212 63.100 0.190 0.000 0.819 252 P CB 0.947 32.720 31.700 0.121 0.000 1.122 253 R N -0.458 120.199 120.500 0.262 0.000 2.489 253 R HA 0.344 4.688 4.340 0.006 0.000 0.287 253 R C 1.286 177.812 176.300 0.376 0.000 1.053 253 R CA 0.332 56.576 56.100 0.239 0.000 1.036 253 R CB -0.072 30.319 30.300 0.151 0.000 0.966 253 R HN 0.664 nan 8.270 nan 0.000 0.432 254 G N 1.553 110.496 108.800 0.237 0.000 3.575 254 G HA2 0.310 4.274 3.960 0.006 0.000 0.273 254 G HA3 0.310 4.274 3.960 0.006 0.000 0.273 254 G C 0.814 175.829 174.900 0.193 0.000 1.053 254 G CA 0.249 45.512 45.100 0.272 0.000 0.803 254 G HN 0.935 nan 8.290 nan 0.000 0.528 255 G N 1.477 110.077 108.800 -0.334 0.000 2.596 255 G HA2 -0.363 3.601 3.960 0.006 0.000 0.304 255 G HA3 -0.363 3.601 3.960 0.006 0.000 0.304 255 G C 0.654 175.015 174.900 -0.898 0.000 1.189 255 G CA 0.369 44.597 45.100 -1.452 0.000 0.986 255 G HN 0.362 nan 8.290 nan 0.000 0.548 256 N N 2.478 120.524 118.700 -1.091 0.000 2.376 256 N HA 0.512 5.256 4.740 0.006 0.000 0.249 256 N C 0.861 176.144 175.510 -0.378 0.000 1.140 256 N CA 0.746 53.282 53.050 -0.857 0.000 0.870 256 N CB 0.337 38.160 38.487 -1.108 0.000 1.124 256 N HN 0.905 nan 8.380 nan 0.000 0.505 257 A N -0.453 122.379 122.820 0.020 0.000 2.366 257 A HA 0.465 4.789 4.320 0.006 0.000 0.250 257 A C 1.600 179.264 177.584 0.133 0.000 1.099 257 A CA 0.257 52.447 52.037 0.255 0.000 0.794 257 A CB -0.056 19.025 19.000 0.134 0.000 1.056 257 A HN 0.269 nan 8.150 nan 0.000 0.499 258 G N -0.874 108.032 108.800 0.177 0.000 2.534 258 G HA2 0.372 4.336 3.960 0.006 0.000 0.217 258 G HA3 0.372 4.336 3.960 0.006 0.000 0.217 258 G C 1.277 176.196 174.900 0.031 0.000 1.128 258 G CA 1.037 46.240 45.100 0.171 0.000 0.784 258 G HN 2.164 nan 8.290 nan 0.000 0.542 259 G N -0.088 108.696 108.800 -0.027 0.000 2.622 259 G HA2 -0.147 3.816 3.960 0.006 0.000 0.307 259 G HA3 -0.147 3.816 3.960 0.006 0.000 0.307 259 G C 1.415 176.322 174.900 0.012 0.000 1.226 259 G CA 0.659 45.743 45.100 -0.025 0.000 0.997 259 G HN 1.167 nan 8.290 nan 0.000 0.551 260 G N 1.128 109.930 108.800 0.003 0.000 2.598 260 G HA2 0.467 4.430 3.960 0.006 0.000 0.215 260 G HA3 0.467 4.430 3.960 0.006 0.000 0.215 260 G C 1.065 175.968 174.900 0.005 0.000 1.131 260 G CA 1.310 46.414 45.100 0.007 0.000 0.785 260 G HN 1.512 nan 8.290 nan 0.000 0.539 261 G N -0.837 107.968 108.800 0.009 0.000 2.616 261 G HA2 0.420 4.383 3.960 0.006 0.000 0.268 261 G HA3 0.420 4.383 3.960 0.006 0.000 0.268 261 G C 0.084 175.019 174.900 0.059 0.000 1.213 261 G CA -0.506 44.612 45.100 0.030 0.000 0.926 261 G HN 0.155 nan 8.290 nan 0.000 0.523 262 Q N -0.188 119.656 119.800 0.074 0.000 2.524 262 Q HA 0.103 4.447 4.340 0.006 0.000 0.246 262 Q C -2.016 174.097 176.000 0.188 0.000 1.063 262 Q CA -0.922 54.939 55.803 0.097 0.000 0.945 262 Q CB 0.191 28.983 28.738 0.091 0.000 1.292 262 Q HN 0.211 nan 8.270 nan 0.000 0.518 263 P HA 0.056 nan 4.420 nan 0.000 0.265 263 P C -0.495 177.088 177.300 0.471 0.000 1.187 263 P CA 0.432 63.743 63.100 0.352 0.000 0.766 263 P CB 0.417 32.348 31.700 0.385 0.000 0.820 264 G N 1.088 110.173 108.800 0.475 0.000 2.645 264 G HA2 0.585 4.549 3.960 0.006 0.000 0.292 264 G HA3 0.585 4.549 3.960 0.006 0.000 0.292 264 G C -2.447 172.261 174.900 -0.319 0.000 1.415 264 G CA -0.470 44.760 45.100 0.217 0.000 0.785 264 G HN 0.518 nan 8.290 nan 0.000 0.483 265 W N -0.198 120.336 121.300 -1.277 0.000 3.059 265 W HA 0.528 5.191 4.660 0.005 0.000 0.329 265 W C -1.619 174.410 176.519 -0.816 0.000 1.246 265 W CA -0.886 55.826 57.345 -1.055 0.000 1.190 265 W CB 2.231 30.823 29.460 -1.447 0.000 1.423 265 W HN 0.567 nan 8.180 nan 0.000 0.571 266 M N 4.058 123.242 119.600 -0.694 0.000 2.077 266 M HA 0.409 4.892 4.480 0.006 0.000 0.348 266 M C -1.289 175.039 176.300 0.047 0.000 1.252 266 M CA 0.296 55.449 55.300 -0.245 0.000 1.096 266 M CB 0.047 32.476 32.600 -0.285 0.000 1.568 266 M HN 0.174 nan 8.290 nan 0.000 0.456 267 L N 4.964 126.311 121.223 0.208 0.000 2.329 267 L HA 0.522 4.865 4.340 0.006 0.000 0.279 267 L C -0.009 176.993 176.870 0.221 0.000 1.014 267 L CA -1.078 53.917 54.840 0.258 0.000 0.814 267 L CB 1.655 43.891 42.059 0.295 0.000 1.257 267 L HN 0.591 nan 8.230 nan 0.000 0.424 268 K N 1.308 121.696 120.400 -0.021 0.000 2.382 268 K HA 0.332 4.656 4.320 0.006 0.000 0.275 268 K C -0.698 175.837 176.600 -0.108 0.000 1.009 268 K CA -0.336 55.693 56.287 -0.431 0.000 0.970 268 K CB 0.810 32.810 32.500 -0.834 0.000 0.934 268 K HN 0.523 nan 8.250 nan 0.000 0.479 269 C N 1.372 120.598 119.300 -0.122 0.000 2.668 269 C HA 0.322 4.786 4.460 0.006 0.000 0.355 269 C C 0.008 175.081 174.990 0.138 0.000 1.277 269 C CA -1.071 57.980 59.018 0.055 0.000 1.787 269 C CB 1.277 29.007 27.740 -0.016 0.000 2.233 269 C HN 0.811 nan 8.230 nan 0.000 0.495 270 K N 0.470 120.946 120.400 0.127 0.000 2.504 270 K HA 0.308 4.632 4.320 0.006 0.000 0.278 270 K C 1.043 177.678 176.600 0.058 0.000 1.025 270 K CA 1.599 57.951 56.287 0.109 0.000 1.093 270 K CB -0.337 32.202 32.500 0.066 0.000 0.873 270 K HN 1.204 nan 8.250 nan 0.000 0.483 271 G N 4.627 113.424 108.800 -0.005 0.000 2.159 271 G HA2 -0.196 3.767 3.960 0.006 0.000 0.227 271 G HA3 -0.196 3.767 3.960 0.006 0.000 0.227 271 G C 0.613 175.448 174.900 -0.107 0.000 0.986 271 G CA 0.336 45.386 45.100 -0.083 0.000 0.651 271 G HN 0.916 nan 8.290 nan 0.000 0.523 272 W N 0.911 122.140 121.300 -0.119 0.000 2.364 272 W HA -0.012 4.652 4.660 0.006 0.000 0.281 272 W C 1.179 177.680 176.519 -0.031 0.000 1.219 272 W CA 1.455 58.700 57.345 -0.167 0.000 1.220 272 W CB -0.653 28.578 29.460 -0.383 0.000 1.127 272 W HN 0.400 nan 8.180 nan 0.000 0.556 273 E N 0.971 120.633 120.200 -0.897 0.000 2.153 273 E HA -0.147 4.207 4.350 0.006 0.000 0.194 273 E C 2.080 178.519 176.600 -0.269 0.000 0.988 273 E CA 2.797 58.733 56.400 -0.774 0.000 0.811 273 E CB -0.466 28.682 29.700 -0.921 0.000 0.746 273 E HN 0.371 nan 8.360 nan 0.000 0.466 274 T N -2.670 111.769 114.554 -0.192 0.000 3.091 274 T HA 0.141 4.495 4.350 0.006 0.000 0.277 274 T C -0.190 174.500 174.700 -0.016 0.000 0.996 274 T CA -0.465 61.584 62.100 -0.085 0.000 0.897 274 T CB 0.362 69.173 68.868 -0.094 0.000 1.109 274 T HN -0.115 nan 8.240 nan 0.000 0.534 275 D N 0.698 121.112 120.400 0.025 0.000 2.476 275 D HA 0.592 5.236 4.640 0.006 0.000 0.251 275 D C 0.948 177.348 176.300 0.168 0.000 1.291 275 D CA -0.464 53.581 54.000 0.076 0.000 0.939 275 D CB 1.693 42.528 40.800 0.059 0.000 1.221 275 D HN 0.065 nan 8.370 nan 0.000 0.567 276 A N 3.290 126.209 122.820 0.164 0.000 2.070 276 A HA -0.090 4.234 4.320 0.006 0.000 0.220 276 A C 0.982 178.737 177.584 0.285 0.000 1.159 276 A CA 1.094 53.260 52.037 0.216 0.000 0.656 276 A CB 0.126 19.195 19.000 0.115 0.000 0.800 276 A HN 0.498 nan 8.150 nan 0.000 0.453 277 D N -1.106 119.442 120.400 0.246 0.000 2.501 277 D HA 0.131 4.774 4.640 0.006 0.000 0.224 277 D C 0.065 176.532 176.300 0.278 0.000 1.202 277 D CA 0.140 54.287 54.000 0.245 0.000 0.829 277 D CB 0.280 41.155 40.800 0.125 0.000 1.023 277 D HN 0.165 nan 8.370 nan 0.000 0.499 278 S N 0.767 116.626 115.700 0.265 0.000 4.139 278 S HA 0.199 4.672 4.470 0.006 0.000 0.215 278 S C -0.955 173.561 174.600 -0.141 0.000 1.390 278 S CA -0.193 58.038 58.200 0.050 0.000 0.885 278 S CB -0.673 62.533 63.200 0.010 0.000 1.560 278 S HN 0.034 nan 8.310 nan 0.000 0.449 279 Y N 0.157 120.468 120.300 0.018 0.000 2.597 279 Y HA 0.531 5.085 4.550 0.006 0.000 0.340 279 Y C -0.143 175.750 175.900 -0.011 0.000 1.097 279 Y CA -1.213 56.902 58.100 0.025 0.000 1.037 279 Y CB 1.647 40.125 38.460 0.030 0.000 1.305 279 Y HN 0.202 nan 8.280 nan 0.000 0.463 280 V N -1.280 118.743 119.914 0.181 0.000 2.960 280 V HA 0.589 4.713 4.120 0.006 0.000 0.315 280 V C -1.636 174.587 176.094 0.215 0.000 1.087 280 V CA -1.188 61.194 62.300 0.137 0.000 0.982 280 V CB 2.080 33.928 31.823 0.043 0.000 1.039 280 V HN 0.708 nan 8.190 nan 0.000 0.437 281 Y N 2.844 123.206 120.300 0.103 0.000 2.326 281 Y HA 0.674 5.228 4.550 0.005 0.000 0.337 281 Y C -0.871 175.154 175.900 0.209 0.000 1.023 281 Y CA -0.939 57.226 58.100 0.109 0.000 1.143 281 Y CB 1.528 40.002 38.460 0.024 0.000 1.183 281 Y HN 0.763 nan 8.280 nan 0.000 0.485 282 F N 4.698 124.476 119.950 -0.287 0.000 2.518 282 F HA 0.475 5.006 4.527 0.006 0.000 0.323 282 F C -0.640 175.184 175.800 0.040 0.000 1.129 282 F CA -0.463 57.543 58.000 0.010 0.000 0.920 282 F CB 1.292 40.402 39.000 0.183 0.000 1.160 282 F HN 0.377 nan 8.300 nan 0.000 0.440 283 T N 7.189 121.647 114.554 -0.160 0.000 2.795 283 T HA 0.488 4.841 4.350 0.006 0.000 0.282 283 T C 0.036 174.768 174.700 0.053 0.000 0.980 283 T CA -0.368 61.776 62.100 0.074 0.000 1.012 283 T CB 1.022 69.934 68.868 0.073 0.000 0.936 283 T HN 0.397 nan 8.240 nan 0.000 0.457 284 I N 3.110 123.864 120.570 0.307 0.000 2.377 284 I HA 0.377 4.551 4.170 0.006 0.000 0.282 284 I C 0.679 176.928 176.117 0.220 0.000 1.091 284 I CA -0.691 60.779 61.300 0.283 0.000 1.207 284 I CB 0.324 38.491 38.000 0.278 0.000 1.429 284 I HN 0.641 nan 8.210 nan 0.000 0.491 285 A N 3.956 126.870 122.820 0.157 0.000 2.363 285 A HA 0.583 4.906 4.320 0.006 0.000 0.270 285 A C 1.373 179.046 177.584 0.149 0.000 1.121 285 A CA 0.038 52.149 52.037 0.124 0.000 0.800 285 A CB 0.886 19.933 19.000 0.078 0.000 1.052 285 A HN 0.823 nan 8.150 nan 0.000 0.493 286 A N 2.411 125.299 122.820 0.113 0.000 2.024 286 A HA -0.157 4.166 4.320 0.006 0.000 0.220 286 A C 1.581 179.241 177.584 0.125 0.000 1.164 286 A CA 1.736 53.840 52.037 0.113 0.000 0.643 286 A CB -0.533 18.501 19.000 0.057 0.000 0.806 286 A HN 0.981 nan 8.150 nan 0.000 0.451 287 N N -1.010 117.753 118.700 0.105 0.000 2.370 287 N HA 0.077 4.821 4.740 0.006 0.000 0.198 287 N C 0.607 176.194 175.510 0.129 0.000 1.156 287 N CA 0.295 53.408 53.050 0.104 0.000 0.839 287 N CB -0.004 38.523 38.487 0.067 0.000 0.989 287 N HN 0.521 nan 8.380 nan 0.000 0.468 288 M N -1.391 118.311 119.600 0.170 0.000 2.502 288 M HA 0.160 4.643 4.480 0.006 0.000 0.351 288 M C 0.803 177.235 176.300 0.221 0.000 1.118 288 M CA -0.520 54.876 55.300 0.160 0.000 0.952 288 M CB 0.379 33.047 32.600 0.113 0.000 1.424 288 M HN 0.165 nan 8.290 nan 0.000 0.529 289 W N 3.351 124.696 121.300 0.074 0.000 2.355 289 W HA -0.088 4.577 4.660 0.007 0.000 0.309 289 W C -1.305 175.271 176.519 0.096 0.000 1.206 289 W CA 1.996 59.395 57.345 0.090 0.000 1.284 289 W CB -1.037 28.477 29.460 0.090 0.000 1.145 289 W HN 0.119 nan 8.180 nan 0.000 0.502 290 P HA -0.231 nan 4.420 nan 0.000 0.216 290 P C 1.287 178.543 177.300 -0.073 0.000 1.153 290 P CA 2.373 65.454 63.100 -0.032 0.000 0.858 290 P CB -0.230 31.511 31.700 0.069 0.000 0.789 291 Q N -0.762 119.039 119.800 0.002 0.000 2.061 291 Q HA -0.127 4.216 4.340 0.006 0.000 0.204 291 Q C 2.193 178.122 176.000 -0.119 0.000 0.984 291 Q CA 1.384 57.225 55.803 0.063 0.000 0.846 291 Q CB -0.948 27.872 28.738 0.137 0.000 0.902 291 Q HN 0.265 nan 8.270 nan 0.000 0.421 292 I N -0.456 119.987 120.570 -0.211 0.000 2.226 292 I HA -0.327 3.846 4.170 0.006 0.000 0.245 292 I C 2.047 177.893 176.117 -0.450 0.000 1.100 292 I CA 0.701 61.811 61.300 -0.316 0.000 1.374 292 I CB -0.308 37.550 38.000 -0.237 0.000 1.057 292 I HN 0.306 nan 8.210 nan 0.000 0.413 293 C N 0.626 119.578 119.300 -0.580 0.000 2.413 293 C HA -0.190 4.273 4.460 0.006 0.000 0.277 293 C C 2.446 177.266 174.990 -0.283 0.000 1.265 293 C CA 0.923 59.651 59.018 -0.483 0.000 1.752 293 C CB -1.054 26.404 27.740 -0.470 0.000 1.998 293 C HN 0.525 nan 8.230 nan 0.000 0.489 294 D N 0.000 120.289 120.400 -0.185 0.000 2.097 294 D HA -0.135 4.508 4.640 0.006 0.000 0.197 294 D C 2.069 178.316 176.300 -0.088 0.000 0.984 294 D CA 1.021 54.996 54.000 -0.042 0.000 0.826 294 D CB -0.551 40.340 40.800 0.153 0.000 0.973 294 D HN 0.453 nan 8.370 nan 0.000 0.460 295 M N 0.608 119.963 119.600 -0.408 0.000 2.108 295 M HA -0.144 4.340 4.480 0.006 0.000 0.261 295 M C 1.770 177.918 176.300 -0.253 0.000 1.066 295 M CA 1.526 56.436 55.300 -0.651 0.000 1.107 295 M CB -0.031 31.806 32.600 -1.272 0.000 1.356 295 M HN 0.086 nan 8.290 nan 0.000 0.406 296 I N -3.269 117.141 120.570 -0.266 0.000 3.875 296 I HA 0.147 4.320 4.170 0.006 0.000 0.329 296 I C -0.175 175.876 176.117 -0.109 0.000 1.295 296 I CA 0.023 61.219 61.300 -0.175 0.000 1.129 296 I CB -0.400 37.486 38.000 -0.190 0.000 1.008 296 I HN 0.223 nan 8.210 nan 0.000 0.413 297 D N 2.872 123.205 120.400 -0.111 0.000 2.705 297 D HA -0.163 4.481 4.640 0.006 0.000 0.240 297 D C -0.236 175.924 176.300 -0.233 0.000 1.137 297 D CA 0.736 54.670 54.000 -0.110 0.000 0.677 297 D CB -0.435 40.341 40.800 -0.041 0.000 1.049 297 D HN 0.434 nan 8.370 nan 0.000 0.427 298 K N 0.323 120.509 120.400 -0.357 0.000 3.022 298 K HA 0.212 4.536 4.320 0.006 0.000 0.178 298 K C -1.738 174.620 176.600 -0.403 0.000 1.089 298 K CA -1.267 54.648 56.287 -0.619 0.000 0.916 298 K CB 1.384 33.142 32.500 -1.237 0.000 1.159 298 K HN 0.202 nan 8.250 nan 0.000 0.592 299 P HA -0.218 nan 4.420 nan 0.000 0.218 299 P C 1.024 178.283 177.300 -0.067 0.000 1.148 299 P CA 1.248 64.275 63.100 -0.121 0.000 0.822 299 P CB 0.320 31.971 31.700 -0.081 0.000 0.784 300 E N -1.121 119.011 120.200 -0.113 0.000 2.333 300 E HA -0.179 4.175 4.350 0.006 0.000 0.198 300 E C 1.280 177.978 176.600 0.165 0.000 1.007 300 E CA 0.887 57.282 56.400 -0.008 0.000 0.845 300 E CB -1.011 28.660 29.700 -0.049 0.000 0.766 300 E HN 0.294 nan 8.360 nan 0.000 0.507 301 W N 1.846 123.072 121.300 -0.123 0.000 2.905 301 W HA 0.238 4.903 4.660 0.007 0.000 0.251 301 W C 1.868 178.546 176.519 0.264 0.000 1.305 301 W CA -0.368 56.948 57.345 -0.047 0.000 1.465 301 W CB -0.074 29.292 29.460 -0.157 0.000 1.122 301 W HN 0.088 nan 8.180 nan 0.000 0.659 302 K N 0.023 120.617 120.400 0.323 0.000 2.026 302 K HA -0.130 4.194 4.320 0.006 0.000 0.208 302 K C 0.697 177.474 176.600 0.295 0.000 1.048 302 K CA 1.515 57.979 56.287 0.295 0.000 0.929 302 K CB -0.127 32.452 32.500 0.131 0.000 0.713 302 K HN -0.056 nan 8.250 nan 0.000 0.439 303 D N 0.377 120.903 120.400 0.211 0.000 2.395 303 D HA -0.001 4.642 4.640 0.006 0.000 0.213 303 D C -0.403 175.984 176.300 0.145 0.000 1.110 303 D CA 0.221 54.313 54.000 0.154 0.000 0.835 303 D CB 0.216 41.079 40.800 0.106 0.000 0.965 303 D HN 0.058 nan 8.370 nan 0.000 0.505 304 D N 1.502 122.021 120.400 0.199 0.000 2.313 304 D HA 0.086 4.730 4.640 0.006 0.000 0.239 304 D C -1.477 174.893 176.300 0.115 0.000 1.142 304 D CA -2.116 51.990 54.000 0.178 0.000 0.847 304 D CB 2.165 43.135 40.800 0.282 0.000 1.082 304 D HN -0.091 nan 8.370 nan 0.000 0.480 305 P HA -0.089 nan 4.420 nan 0.000 0.225 305 P C 0.906 178.125 177.300 -0.134 0.000 1.148 305 P CA 0.517 63.592 63.100 -0.041 0.000 0.779 305 P CB 0.200 31.877 31.700 -0.038 0.000 0.780 306 A N -1.742 120.990 122.820 -0.146 0.000 2.121 306 A HA -0.123 4.200 4.320 0.006 0.000 0.218 306 A C 1.551 178.737 177.584 -0.664 0.000 1.154 306 A CA 1.120 52.937 52.037 -0.368 0.000 0.679 306 A CB -1.142 17.639 19.000 -0.365 0.000 0.795 306 A HN 0.194 nan 8.150 nan 0.000 0.458 307 Y N -1.114 118.972 120.300 -0.356 0.000 2.512 307 Y HA 0.063 4.617 4.550 0.007 0.000 0.268 307 Y C 1.681 177.071 175.900 -0.850 0.000 1.102 307 Y CA 0.294 58.059 58.100 -0.558 0.000 1.261 307 Y CB 0.256 38.522 38.460 -0.324 0.000 1.250 307 Y HN 0.490 nan 8.280 nan 0.000 0.506 308 N N 0.393 118.887 118.700 -0.342 0.000 2.322 308 N HA 0.027 4.771 4.740 0.006 0.000 0.194 308 N C -0.142 175.200 175.510 -0.279 0.000 1.126 308 N CA 0.575 53.410 53.050 -0.358 0.000 0.845 308 N CB -0.340 38.204 38.487 0.096 0.000 0.976 308 N HN 0.174 nan 8.380 nan 0.000 0.475 309 T N -4.955 109.410 114.554 -0.315 0.000 2.906 309 T HA 0.344 4.698 4.350 0.006 0.000 0.295 309 T C 0.407 174.975 174.700 -0.221 0.000 1.075 309 T CA -0.962 61.027 62.100 -0.184 0.000 1.005 309 T CB 0.822 69.628 68.868 -0.103 0.000 1.136 309 T HN -0.057 nan 8.240 nan 0.000 0.498 310 F N 1.767 121.589 119.950 -0.212 0.000 2.120 310 F HA -0.082 4.448 4.527 0.005 0.000 0.300 310 F C 1.976 177.657 175.800 -0.197 0.000 1.095 310 F CA 1.941 59.826 58.000 -0.192 0.000 1.249 310 F CB -0.314 38.619 39.000 -0.111 0.000 0.995 310 F HN 0.708 nan 8.300 nan 0.000 0.480 311 E N 0.276 120.363 120.200 -0.188 0.000 2.072 311 E HA -0.045 4.308 4.350 0.006 0.000 0.191 311 E C 2.519 178.903 176.600 -0.360 0.000 0.985 311 E CA 1.252 57.491 56.400 -0.269 0.000 0.801 311 E CB -1.131 28.521 29.700 -0.080 0.000 0.750 311 E HN 0.502 nan 8.360 nan 0.000 0.452 312 G N 0.495 109.097 108.800 -0.330 0.000 2.432 312 G HA2 -0.280 3.684 3.960 0.006 0.000 0.219 312 G HA3 -0.280 3.684 3.960 0.006 0.000 0.219 312 G C 1.448 176.045 174.900 -0.506 0.000 1.135 312 G CA 0.472 45.345 45.100 -0.378 0.000 0.767 312 G HN 0.125 nan 8.290 nan 0.000 0.550 313 R N -0.196 119.958 120.500 -0.577 0.000 2.299 313 R HA 0.140 4.484 4.340 0.006 0.000 0.197 313 R C 2.377 178.338 176.300 -0.566 0.000 0.971 313 R CA 0.078 55.805 56.100 -0.622 0.000 1.030 313 R CB -0.037 29.881 30.300 -0.636 0.000 0.932 313 R HN 0.282 nan 8.270 nan 0.000 0.477 314 V N 2.445 122.004 119.914 -0.591 0.000 2.392 314 V HA -0.251 3.873 4.120 0.006 0.000 0.249 314 V C 1.728 177.607 176.094 -0.358 0.000 1.059 314 V CA 2.232 64.225 62.300 -0.511 0.000 1.051 314 V CB -0.486 31.045 31.823 -0.487 0.000 0.658 314 V HN 0.463 nan 8.190 nan 0.000 0.455 315 D N 0.594 120.791 120.400 -0.338 0.000 2.349 315 D HA -0.111 4.533 4.640 0.006 0.000 0.224 315 D C 1.272 177.407 176.300 -0.275 0.000 1.029 315 D CA 0.712 54.553 54.000 -0.265 0.000 0.879 315 D CB -0.228 40.434 40.800 -0.230 0.000 0.906 315 D HN 0.706 nan 8.370 nan 0.000 0.528 316 K N -1.168 119.024 120.400 -0.346 0.000 2.603 316 K HA 0.148 4.472 4.320 0.006 0.000 0.202 316 K C 1.131 177.521 176.600 -0.350 0.000 1.279 316 K CA -0.478 55.608 56.287 -0.335 0.000 1.056 316 K CB -0.317 31.932 32.500 -0.419 0.000 1.062 316 K HN -0.060 nan 8.250 nan 0.000 0.606 317 L N 1.341 122.334 121.223 -0.385 0.000 2.079 317 L HA -0.002 4.342 4.340 0.006 0.000 0.210 317 L C 1.894 178.540 176.870 -0.374 0.000 1.081 317 L CA 1.776 56.368 54.840 -0.413 0.000 0.752 317 L CB -0.295 41.557 42.059 -0.345 0.000 0.896 317 L HN 0.297 nan 8.230 nan 0.000 0.433 318 M N -1.184 118.190 119.600 -0.376 0.000 2.229 318 M HA -0.135 4.349 4.480 0.006 0.000 0.264 318 M C 1.850 178.060 176.300 -0.151 0.000 1.063 318 M CA 1.120 56.190 55.300 -0.382 0.000 1.114 318 M CB -1.410 30.602 32.600 -0.979 0.000 1.387 318 M HN 0.231 nan 8.290 nan 0.000 0.420 319 D N 0.752 121.077 120.400 -0.125 0.000 2.117 319 D HA -0.088 4.556 4.640 0.006 0.000 0.197 319 D C 2.207 178.534 176.300 0.045 0.000 0.987 319 D CA 1.203 55.195 54.000 -0.012 0.000 0.829 319 D CB -0.162 40.616 40.800 -0.037 0.000 0.961 319 D HN 0.364 nan 8.370 nan 0.000 0.460 320 I N 0.222 120.761 120.570 -0.052 0.000 2.179 320 I HA -0.267 3.907 4.170 0.006 0.000 0.242 320 I C 2.193 178.331 176.117 0.035 0.000 1.088 320 I CA 0.767 62.085 61.300 0.030 0.000 1.357 320 I CB -0.235 37.707 38.000 -0.097 0.000 1.051 320 I HN -0.127 nan 8.210 nan 0.000 0.409 321 F N 1.291 121.239 119.950 -0.004 0.000 2.126 321 F HA -0.273 4.257 4.527 0.005 0.000 0.299 321 F C 3.028 178.787 175.800 -0.069 0.000 1.096 321 F CA 1.702 59.668 58.000 -0.058 0.000 1.255 321 F CB -1.233 37.683 39.000 -0.141 0.000 0.997 321 F HN 0.168 nan 8.300 nan 0.000 0.479 322 S N -0.218 115.575 115.700 0.154 0.000 2.382 322 S HA -0.272 4.201 4.470 0.006 0.000 0.228 322 S C 2.038 176.687 174.600 0.081 0.000 1.027 322 S CA 1.140 59.403 58.200 0.105 0.000 0.991 322 S CB -1.410 61.862 63.200 0.122 0.000 0.823 322 S HN 0.318 nan 8.310 nan 0.000 0.469 323 F N 2.306 122.255 119.950 -0.002 0.000 2.113 323 F HA 0.180 4.710 4.527 0.006 0.000 0.297 323 F C 1.957 177.666 175.800 -0.152 0.000 1.103 323 F CA 0.769 58.756 58.000 -0.021 0.000 1.248 323 F CB -0.454 38.605 39.000 0.098 0.000 0.999 323 F HN 0.151 nan 8.300 nan 0.000 0.475 324 I N 0.350 120.758 120.570 -0.270 0.000 2.208 324 I HA -0.326 3.847 4.170 0.006 0.000 0.245 324 I C 2.488 178.016 176.117 -0.982 0.000 1.097 324 I CA 1.934 62.845 61.300 -0.648 0.000 1.363 324 I CB -0.638 36.995 38.000 -0.612 0.000 1.051 324 I HN 0.260 nan 8.210 nan 0.000 0.413 325 E N 0.726 120.542 120.200 -0.640 0.000 2.118 325 E HA -0.281 4.073 4.350 0.006 0.000 0.195 325 E C 2.108 178.433 176.600 -0.458 0.000 0.992 325 E CA 2.087 58.152 56.400 -0.557 0.000 0.804 325 E CB -0.020 29.565 29.700 -0.192 0.000 0.741 325 E HN 0.607 nan 8.360 nan 0.000 0.458 326 T N -0.788 113.529 114.554 -0.394 0.000 2.849 326 T HA -0.123 4.231 4.350 0.006 0.000 0.270 326 T C 1.588 176.123 174.700 -0.275 0.000 1.066 326 T CA 0.909 62.840 62.100 -0.281 0.000 1.130 326 T CB -0.116 68.588 68.868 -0.273 0.000 0.864 326 T HN -0.003 nan 8.240 nan 0.000 0.481 327 K N 0.464 120.601 120.400 -0.438 0.000 2.439 327 K HA 0.116 4.439 4.320 0.006 0.000 0.197 327 K C 0.944 177.679 176.600 0.225 0.000 1.041 327 K CA 0.440 56.632 56.287 -0.159 0.000 0.970 327 K CB -0.286 32.116 32.500 -0.164 0.000 0.773 327 K HN 0.496 nan 8.250 nan 0.000 0.479 328 F N -0.004 119.969 119.950 0.038 0.000 2.695 328 F HA 0.304 4.834 4.527 0.006 0.000 0.303 328 F C 1.859 177.687 175.800 0.048 0.000 1.091 328 F CA -1.126 56.922 58.000 0.079 0.000 1.300 328 F CB -0.911 38.114 39.000 0.042 0.000 1.071 328 F HN -0.127 nan 8.300 nan 0.000 0.578 329 A N -0.183 122.744 122.820 0.179 0.000 2.019 329 A HA -0.141 4.183 4.320 0.006 0.000 0.219 329 A C 1.492 179.149 177.584 0.122 0.000 1.164 329 A CA 1.874 53.996 52.037 0.143 0.000 0.644 329 A CB -0.389 18.666 19.000 0.093 0.000 0.805 329 A HN 0.162 nan 8.150 nan 0.000 0.449 330 D N -0.649 119.808 120.400 0.095 0.000 2.440 330 D HA 0.184 4.828 4.640 0.006 0.000 0.216 330 D C -0.183 176.146 176.300 0.048 0.000 1.150 330 D CA 0.286 54.319 54.000 0.055 0.000 0.832 330 D CB 0.395 41.208 40.800 0.021 0.000 0.992 330 D HN 0.413 nan 8.370 nan 0.000 0.502 331 K N 1.330 121.778 120.400 0.081 0.000 2.324 331 K HA 0.241 4.565 4.320 0.006 0.000 0.253 331 K C -0.504 176.128 176.600 0.053 0.000 0.932 331 K CA -0.871 55.452 56.287 0.059 0.000 0.799 331 K CB 2.207 34.751 32.500 0.074 0.000 1.154 331 K HN -0.087 nan 8.250 nan 0.000 0.425 332 D N 1.040 121.465 120.400 0.043 0.000 2.398 332 D HA -0.032 4.611 4.640 0.006 0.000 0.247 332 D C 0.970 177.243 176.300 -0.044 0.000 1.227 332 D CA -0.372 53.642 54.000 0.023 0.000 0.980 332 D CB 0.720 41.564 40.800 0.074 0.000 1.106 332 D HN 0.511 nan 8.370 nan 0.000 0.493 333 K N -0.255 120.046 120.400 -0.165 0.000 2.147 333 K HA -0.160 4.164 4.320 0.006 0.000 0.205 333 K C 1.691 178.100 176.600 -0.319 0.000 1.049 333 K CA 1.119 57.228 56.287 -0.297 0.000 0.936 333 K CB -0.530 31.721 32.500 -0.415 0.000 0.722 333 K HN 0.450 nan 8.250 nan 0.000 0.446 334 F N 2.205 122.170 119.950 0.026 0.000 2.187 334 F HA 0.016 4.547 4.527 0.006 0.000 0.295 334 F C 2.346 178.166 175.800 0.034 0.000 1.091 334 F CA 0.889 58.907 58.000 0.030 0.000 1.308 334 F CB -0.127 38.891 39.000 0.029 0.000 1.030 334 F HN 0.023 nan 8.300 nan 0.000 0.487 335 E N 0.342 120.651 120.200 0.181 0.000 2.085 335 E HA -0.174 4.180 4.350 0.006 0.000 0.194 335 E C 2.328 179.007 176.600 0.132 0.000 0.994 335 E CA 1.523 57.997 56.400 0.123 0.000 0.801 335 E CB -0.352 29.392 29.700 0.073 0.000 0.743 335 E HN 0.192 nan 8.360 nan 0.000 0.453 336 V N 1.107 121.046 119.914 0.042 0.000 2.343 336 V HA -0.243 3.880 4.120 0.006 0.000 0.247 336 V C 2.312 178.418 176.094 0.018 0.000 1.051 336 V CA 2.119 64.389 62.300 -0.048 0.000 1.036 336 V CB -0.734 30.793 31.823 -0.493 0.000 0.654 336 V HN 0.326 nan 8.190 nan 0.000 0.451 337 T N -0.368 114.199 114.554 0.023 0.000 2.746 337 T HA -0.207 4.147 4.350 0.006 0.000 0.267 337 T C 1.815 176.598 174.700 0.137 0.000 1.039 337 T CA 1.685 63.829 62.100 0.074 0.000 1.142 337 T CB -0.242 68.680 68.868 0.090 0.000 0.866 337 T HN 0.591 nan 8.240 nan 0.000 0.444 338 E N -0.389 119.915 120.200 0.173 0.000 2.077 338 E HA -0.143 4.210 4.350 0.006 0.000 0.193 338 E C 1.983 178.744 176.600 0.268 0.000 0.989 338 E CA 0.936 57.447 56.400 0.185 0.000 0.800 338 E CB -0.152 29.644 29.700 0.160 0.000 0.746 338 E HN 0.529 nan 8.360 nan 0.000 0.452 339 W N 1.731 123.082 121.300 0.085 0.000 2.354 339 W HA -0.116 4.548 4.660 0.006 0.000 0.315 339 W C 2.374 179.042 176.519 0.248 0.000 1.206 339 W CA 1.767 59.201 57.345 0.148 0.000 1.290 339 W CB -0.818 28.714 29.460 0.119 0.000 1.152 339 W HN 0.003 nan 8.180 nan 0.000 0.489 340 A N 0.663 123.593 122.820 0.184 0.000 1.940 340 A HA -0.043 4.281 4.320 0.006 0.000 0.219 340 A C 2.174 179.850 177.584 0.154 0.000 1.176 340 A CA 2.844 54.930 52.037 0.083 0.000 0.631 340 A CB -1.446 17.592 19.000 0.063 0.000 0.814 340 A HN 0.399 nan 8.150 nan 0.000 0.446 341 A N -0.659 122.249 122.820 0.145 0.000 1.972 341 A HA -0.223 4.101 4.320 0.006 0.000 0.219 341 A C 2.050 179.697 177.584 0.105 0.000 1.169 341 A CA 1.583 53.685 52.037 0.109 0.000 0.635 341 A CB -0.566 18.491 19.000 0.096 0.000 0.810 341 A HN 0.681 nan 8.150 nan 0.000 0.446 342 Q N -1.775 118.109 119.800 0.139 0.000 2.181 342 Q HA -0.206 4.138 4.340 0.006 0.000 0.205 342 Q C 1.209 177.136 176.000 -0.122 0.000 0.980 342 Q CA 1.756 57.569 55.803 0.018 0.000 0.862 342 Q CB -0.280 28.474 28.738 0.027 0.000 0.905 342 Q HN 0.909 nan 8.270 nan 0.000 0.429 343 Y N -1.047 119.266 120.300 0.023 0.000 2.466 343 Y HA 0.185 4.739 4.550 0.006 0.000 0.272 343 Y C 1.493 177.388 175.900 -0.008 0.000 1.169 343 Y CA 0.315 58.414 58.100 -0.002 0.000 1.285 343 Y CB 0.693 39.130 38.460 -0.038 0.000 1.078 343 Y HN 0.189 nan 8.280 nan 0.000 0.523 344 G N 1.220 110.082 108.800 0.104 0.000 2.160 344 G HA2 -0.318 3.646 3.960 0.006 0.000 0.251 344 G HA3 -0.318 3.646 3.960 0.006 0.000 0.251 344 G C 0.047 174.969 174.900 0.037 0.000 1.008 344 G CA 0.038 45.172 45.100 0.058 0.000 0.724 344 G HN 0.346 nan 8.290 nan 0.000 0.514 345 I N 1.558 122.143 120.570 0.025 0.000 2.396 345 I HA 0.221 4.394 4.170 0.006 0.000 0.289 345 I C -1.743 174.305 176.117 -0.114 0.000 1.056 345 I CA -2.120 59.128 61.300 -0.087 0.000 1.365 345 I CB 1.100 38.980 38.000 -0.200 0.000 1.407 345 I HN -0.133 nan 8.210 nan 0.000 0.509 346 P HA 0.012 nan 4.420 nan 0.000 0.260 346 P C -0.835 176.412 177.300 -0.088 0.000 1.207 346 P CA 0.023 63.089 63.100 -0.057 0.000 0.780 346 P CB 0.208 31.900 31.700 -0.014 0.000 0.789 347 C N 3.738 123.023 119.300 -0.026 0.000 3.146 347 C HA 0.816 5.280 4.460 0.006 0.000 0.405 347 C C -0.434 174.594 174.990 0.063 0.000 1.012 347 C CA 0.141 59.169 59.018 0.016 0.000 1.217 347 C CB 0.939 28.655 27.740 -0.040 0.000 1.599 347 C HN 0.702 nan 8.230 nan 0.000 0.567 348 G N 4.753 113.612 108.800 0.098 0.000 2.660 348 G HA2 0.823 4.786 3.960 0.006 0.000 0.290 348 G HA3 0.823 4.786 3.960 0.006 0.000 0.290 348 G C -3.479 171.456 174.900 0.058 0.000 1.432 348 G CA -0.743 44.401 45.100 0.073 0.000 0.807 348 G HN 0.619 nan 8.290 nan 0.000 0.485 349 P HA 0.344 nan 4.420 nan 0.000 0.281 349 P C -0.058 177.239 177.300 -0.005 0.000 1.249 349 P CA -0.370 62.685 63.100 -0.074 0.000 0.810 349 P CB 1.791 33.325 31.700 -0.277 0.000 1.008 350 V N 4.261 124.182 119.914 0.012 0.000 2.390 350 V HA 0.019 4.142 4.120 0.006 0.000 0.260 350 V C 1.015 177.122 176.094 0.021 0.000 1.043 350 V CA 0.301 62.620 62.300 0.032 0.000 1.047 350 V CB -0.721 31.142 31.823 0.067 0.000 1.066 350 V HN 0.478 nan 8.190 nan 0.000 0.481 351 M N 4.608 124.232 119.600 0.040 0.000 2.188 351 M HA 0.209 4.693 4.480 0.006 0.000 0.354 351 M C 0.712 177.054 176.300 0.069 0.000 1.342 351 M CA 0.412 55.761 55.300 0.080 0.000 1.117 351 M CB 1.030 33.686 32.600 0.093 0.000 1.670 351 M HN 0.762 nan 8.290 nan 0.000 0.466 352 S N 3.425 119.180 115.700 0.092 0.000 2.603 352 S HA 0.269 4.743 4.470 0.006 0.000 0.268 352 S C 1.240 175.880 174.600 0.068 0.000 1.317 352 S CA -0.698 57.548 58.200 0.078 0.000 1.012 352 S CB 0.985 64.242 63.200 0.094 0.000 0.926 352 S HN 0.634 nan 8.310 nan 0.000 0.539 353 M N 1.153 120.783 119.600 0.049 0.000 2.159 353 M HA -0.029 4.454 4.480 0.006 0.000 0.263 353 M C 2.058 178.385 176.300 0.045 0.000 1.063 353 M CA 1.663 56.983 55.300 0.034 0.000 1.110 353 M CB -1.660 30.953 32.600 0.021 0.000 1.374 353 M HN 0.930 nan 8.290 nan 0.000 0.411 354 K N 0.557 121.007 120.400 0.083 0.000 2.057 354 K HA -0.173 4.150 4.320 0.006 0.000 0.207 354 K C 1.813 178.525 176.600 0.187 0.000 1.049 354 K CA 1.537 57.913 56.287 0.148 0.000 0.931 354 K CB 0.065 32.656 32.500 0.151 0.000 0.714 354 K HN 0.356 nan 8.250 nan 0.000 0.440 355 E N 0.468 120.756 120.200 0.146 0.000 2.077 355 E HA -0.189 4.165 4.350 0.006 0.000 0.193 355 E C 2.060 178.720 176.600 0.100 0.000 0.989 355 E CA 1.339 57.828 56.400 0.148 0.000 0.800 355 E CB -0.054 29.758 29.700 0.186 0.000 0.746 355 E HN 0.285 nan 8.360 nan 0.000 0.452 356 L N 0.406 121.666 121.223 0.061 0.000 2.056 356 L HA -0.145 4.198 4.340 0.006 0.000 0.207 356 L C 2.544 179.386 176.870 -0.046 0.000 1.078 356 L CA 0.904 55.753 54.840 0.015 0.000 0.749 356 L CB -0.412 41.651 42.059 0.007 0.000 0.901 356 L HN 0.145 nan 8.230 nan 0.000 0.433 357 A N -1.084 121.669 122.820 -0.110 0.000 2.019 357 A HA -0.188 4.136 4.320 0.006 0.000 0.219 357 A C 1.735 179.038 177.584 -0.469 0.000 1.164 357 A CA 1.362 53.214 52.037 -0.308 0.000 0.644 357 A CB -0.518 18.227 19.000 -0.424 0.000 0.805 357 A HN 0.499 nan 8.150 nan 0.000 0.449 358 H N -1.344 117.732 119.070 0.009 0.000 2.592 358 H HA 0.131 4.691 4.556 0.006 0.000 0.279 358 H C -0.693 174.629 175.328 -0.009 0.000 1.089 358 H CA -0.387 55.661 56.048 0.000 0.000 1.150 358 H CB -0.050 29.714 29.762 0.004 0.000 1.575 358 H HN 0.511 nan 8.280 nan 0.000 0.547 359 D N 2.515 122.945 120.400 0.050 0.000 2.401 359 D HA 0.027 4.670 4.640 0.006 0.000 0.254 359 D C -1.422 174.880 176.300 0.003 0.000 1.192 359 D CA -1.580 52.433 54.000 0.022 0.000 0.885 359 D CB 1.693 42.500 40.800 0.012 0.000 1.147 359 D HN 0.022 nan 8.370 nan 0.000 0.478 360 P HA -0.118 nan 4.420 nan 0.000 0.216 360 P C 1.189 178.477 177.300 -0.020 0.000 1.150 360 P CA 0.786 63.879 63.100 -0.011 0.000 0.837 360 P CB 0.236 31.925 31.700 -0.018 0.000 0.786 361 S N -0.553 115.135 115.700 -0.021 0.000 2.356 361 S HA -0.098 4.376 4.470 0.006 0.000 0.223 361 S C 1.841 176.424 174.600 -0.028 0.000 1.032 361 S CA 1.085 59.272 58.200 -0.023 0.000 1.005 361 S CB -1.115 62.074 63.200 -0.018 0.000 0.867 361 S HN 0.113 nan 8.310 nan 0.000 0.449 362 L N 1.100 122.307 121.223 -0.027 0.000 2.131 362 L HA -0.154 4.190 4.340 0.006 0.000 0.210 362 L C 2.647 179.489 176.870 -0.047 0.000 1.092 362 L CA 1.139 55.956 54.840 -0.038 0.000 0.759 362 L CB -0.452 41.585 42.059 -0.036 0.000 0.903 362 L HN 0.362 nan 8.230 nan 0.000 0.435 363 Q N -0.301 119.474 119.800 -0.042 0.000 2.123 363 Q HA -0.208 4.136 4.340 0.006 0.000 0.199 363 Q C 2.187 178.160 176.000 -0.045 0.000 0.966 363 Q CA 1.089 56.865 55.803 -0.046 0.000 0.845 363 Q CB -0.029 28.686 28.738 -0.038 0.000 0.907 363 Q HN 0.342 nan 8.270 nan 0.000 0.439 364 K N 0.894 121.272 120.400 -0.038 0.000 2.032 364 K HA -0.153 4.170 4.320 0.006 0.000 0.209 364 K C 1.803 178.377 176.600 -0.043 0.000 1.048 364 K CA 1.752 58.018 56.287 -0.036 0.000 0.927 364 K CB -0.011 32.471 32.500 -0.030 0.000 0.712 364 K HN 0.253 nan 8.250 nan 0.000 0.441 365 V N -2.600 117.286 119.914 -0.047 0.000 3.623 365 V HA 0.296 4.420 4.120 0.006 0.000 0.271 365 V C 0.882 176.936 176.094 -0.066 0.000 1.248 365 V CA 0.586 62.853 62.300 -0.054 0.000 1.156 365 V CB -0.387 31.404 31.823 -0.053 0.000 0.870 365 V HN 0.476 nan 8.190 nan 0.000 0.453 366 G N 0.135 108.894 108.800 -0.070 0.000 2.147 366 G HA2 -0.281 3.683 3.960 0.006 0.000 0.244 366 G HA3 -0.281 3.683 3.960 0.006 0.000 0.244 366 G C 0.486 175.330 174.900 -0.094 0.000 1.005 366 G CA 0.742 45.791 45.100 -0.085 0.000 0.713 366 G HN 0.548 nan 8.290 nan 0.000 0.515 367 T N -0.936 113.568 114.554 -0.084 0.000 3.010 367 T HA 0.287 4.640 4.350 0.006 0.000 0.252 367 T C 1.092 175.745 174.700 -0.079 0.000 1.047 367 T CA 1.045 63.093 62.100 -0.087 0.000 1.140 367 T CB 0.534 69.352 68.868 -0.083 0.000 0.885 367 T HN 0.286 nan 8.240 nan 0.000 0.464 368 V N 2.812 122.682 119.914 -0.074 0.000 2.370 368 V HA 0.496 4.620 4.120 0.006 0.000 0.283 368 V C -0.577 175.465 176.094 -0.086 0.000 1.023 368 V CA -0.638 61.617 62.300 -0.075 0.000 0.857 368 V CB 1.565 33.345 31.823 -0.071 0.000 0.985 368 V HN 0.046 nan 8.190 nan 0.000 0.443 369 V N 4.136 123.990 119.914 -0.100 0.000 2.588 369 V HA 0.394 4.518 4.120 0.006 0.000 0.304 369 V C -0.018 175.995 176.094 -0.135 0.000 1.042 369 V CA -0.814 61.412 62.300 -0.123 0.000 0.877 369 V CB 1.977 33.701 31.823 -0.166 0.000 0.996 369 V HN 0.933 nan 8.190 nan 0.000 0.425 370 E N 3.344 123.470 120.200 -0.123 0.000 2.129 370 E HA 0.352 4.706 4.350 0.006 0.000 0.283 370 E C -0.904 175.586 176.600 -0.183 0.000 1.080 370 E CA -0.359 55.959 56.400 -0.137 0.000 0.867 370 E CB 1.191 30.840 29.700 -0.084 0.000 1.056 370 E HN 0.533 nan 8.360 nan 0.000 0.404 371 V N 5.404 125.134 119.914 -0.306 0.000 2.488 371 V HA 0.058 4.182 4.120 0.006 0.000 0.277 371 V C 0.180 176.155 176.094 -0.199 0.000 1.046 371 V CA -0.649 61.462 62.300 -0.316 0.000 0.986 371 V CB 1.358 32.837 31.823 -0.575 0.000 0.989 371 V HN 0.479 nan 8.190 nan 0.000 0.475 372 V N 4.643 124.496 119.914 -0.101 0.000 2.439 372 V HA 0.221 4.345 4.120 0.006 0.000 0.271 372 V C 0.131 176.227 176.094 0.004 0.000 1.040 372 V CA 0.144 62.421 62.300 -0.039 0.000 1.002 372 V CB 0.908 32.717 31.823 -0.023 0.000 1.000 372 V HN 0.925 nan 8.190 nan 0.000 0.477 373 D N 4.098 124.521 120.400 0.038 0.000 2.358 373 D HA 0.226 4.870 4.640 0.006 0.000 0.253 373 D C 0.794 177.139 176.300 0.075 0.000 1.288 373 D CA -0.424 53.629 54.000 0.089 0.000 0.950 373 D CB 1.571 42.476 40.800 0.175 0.000 1.197 373 D HN 0.454 nan 8.370 nan 0.000 0.550 374 E N 2.468 122.704 120.200 0.059 0.000 2.208 374 E HA -0.032 4.322 4.350 0.006 0.000 0.193 374 E C 1.798 178.429 176.600 0.051 0.000 0.988 374 E CA 0.528 56.957 56.400 0.047 0.000 0.828 374 E CB 0.683 30.405 29.700 0.037 0.000 0.763 374 E HN 0.651 nan 8.360 nan 0.000 0.478 375 I N 0.423 121.030 120.570 0.061 0.000 2.233 375 I HA -0.186 3.987 4.170 0.006 0.000 0.243 375 I C 2.123 178.278 176.117 0.063 0.000 1.093 375 I CA 1.093 62.426 61.300 0.056 0.000 1.380 375 I CB -0.007 38.028 38.000 0.059 0.000 1.067 375 I HN -0.064 nan 8.210 nan 0.000 0.413 376 R N 0.604 121.155 120.500 0.085 0.000 2.365 376 R HA 0.336 4.680 4.340 0.006 0.000 0.223 376 R C 0.434 176.790 176.300 0.094 0.000 0.899 376 R CA 0.403 56.557 56.100 0.089 0.000 1.059 376 R CB 0.709 31.076 30.300 0.111 0.000 1.086 376 R HN 0.365 nan 8.270 nan 0.000 0.522 377 G N 1.918 110.773 108.800 0.091 0.000 2.705 377 G HA2 -0.218 3.746 3.960 0.006 0.000 0.686 377 G HA3 -0.218 3.746 3.960 0.006 0.000 0.686 377 G C -0.974 173.997 174.900 0.119 0.000 1.285 377 G CA -0.986 44.166 45.100 0.087 0.000 0.800 377 G HN 0.163 nan 8.290 nan 0.000 0.611 378 N N 0.819 119.569 118.700 0.085 0.000 2.416 378 N HA 0.512 5.255 4.740 0.006 0.000 0.246 378 N C 0.517 176.102 175.510 0.125 0.000 1.260 378 N CA 1.014 54.101 53.050 0.062 0.000 0.897 378 N CB 0.542 39.035 38.487 0.009 0.000 1.110 378 N HN 1.056 nan 8.380 nan 0.000 0.439 379 H N -2.045 117.043 119.070 0.029 0.000 2.985 379 H HA 0.601 5.161 4.556 0.006 0.000 0.360 379 H C -1.123 174.209 175.328 0.006 0.000 1.221 379 H CA -1.028 55.036 56.048 0.027 0.000 1.121 379 H CB 0.561 30.350 29.762 0.046 0.000 1.854 379 H HN 0.240 nan 8.280 nan 0.000 0.551 380 L N 1.087 122.359 121.223 0.082 0.000 2.375 380 L HA 0.551 4.894 4.340 0.006 0.000 0.271 380 L C 0.272 177.201 176.870 0.099 0.000 1.107 380 L CA -0.422 54.418 54.840 -0.000 0.000 0.806 380 L CB 1.695 43.742 42.059 -0.020 0.000 1.146 380 L HN 0.838 nan 8.230 nan 0.000 0.447 381 T N 0.700 115.254 114.554 -0.000 0.000 2.841 381 T HA 0.483 4.836 4.350 0.006 0.000 0.296 381 T C -1.028 173.659 174.700 -0.021 0.000 1.166 381 T CA -0.406 61.713 62.100 0.033 0.000 1.007 381 T CB 1.843 70.764 68.868 0.088 0.000 1.253 381 T HN 0.172 nan 8.240 nan 0.000 0.511 382 V N 3.029 122.930 119.914 -0.023 0.000 2.488 382 V HA 0.559 4.683 4.120 0.006 0.000 0.277 382 V C 1.357 177.473 176.094 0.037 0.000 1.046 382 V CA 0.102 62.383 62.300 -0.030 0.000 0.986 382 V CB 0.811 32.598 31.823 -0.060 0.000 0.989 382 V HN 1.019 nan 8.190 nan 0.000 0.475 383 G N 3.122 111.909 108.800 -0.022 0.000 2.494 383 G HA2 0.534 4.498 3.960 0.006 0.000 0.270 383 G HA3 0.534 4.498 3.960 0.006 0.000 0.270 383 G C 0.130 175.057 174.900 0.046 0.000 1.423 383 G CA -0.168 44.913 45.100 -0.032 0.000 1.055 383 G HN 1.072 nan 8.290 nan 0.000 0.536 384 A N 0.620 123.462 122.820 0.036 0.000 2.451 384 A HA 0.499 4.822 4.320 0.006 0.000 0.266 384 A C -0.967 176.428 177.584 -0.315 0.000 1.119 384 A CA -0.923 51.087 52.037 -0.045 0.000 0.786 384 A CB 0.534 19.659 19.000 0.209 0.000 1.061 384 A HN 0.393 nan 8.150 nan 0.000 0.503 385 P HA 0.024 nan 4.420 nan 0.000 0.241 385 P C -0.343 176.653 177.300 -0.507 0.000 1.191 385 P CA 0.587 63.365 63.100 -0.536 0.000 0.771 385 P CB -0.156 31.247 31.700 -0.493 0.000 0.929 386 F N 0.381 120.305 119.950 -0.044 0.000 2.415 386 F HA 0.546 5.077 4.527 0.006 0.000 0.348 386 F C 0.551 176.162 175.800 -0.316 0.000 1.119 386 F CA -1.578 56.290 58.000 -0.220 0.000 1.069 386 F CB 0.726 39.575 39.000 -0.251 0.000 1.124 386 F HN -0.430 nan 8.300 nan 0.000 0.472 387 K N 3.842 124.082 120.400 -0.267 0.000 2.206 387 K HA 0.546 4.870 4.320 0.006 0.000 0.264 387 K C -1.323 175.021 176.600 -0.427 0.000 0.967 387 K CA -0.559 55.584 56.287 -0.239 0.000 0.844 387 K CB 1.749 34.160 32.500 -0.149 0.000 1.099 387 K HN 0.528 nan 8.250 nan 0.000 0.441 388 F N -0.095 119.720 119.950 -0.225 0.000 2.522 388 F HA 0.138 4.668 4.527 0.006 0.000 0.324 388 F C 1.744 177.452 175.800 -0.154 0.000 1.077 388 F CA -0.724 57.161 58.000 -0.191 0.000 0.944 388 F CB 1.762 40.567 39.000 -0.324 0.000 1.175 388 F HN 0.556 nan 8.300 nan 0.000 0.468 389 S N 0.340 116.118 115.700 0.130 0.000 2.402 389 S HA -0.064 4.410 4.470 0.006 0.000 0.229 389 S C 1.819 176.481 174.600 0.103 0.000 1.021 389 S CA 1.033 59.282 58.200 0.081 0.000 0.974 389 S CB -0.659 62.584 63.200 0.072 0.000 0.800 389 S HN 0.864 nan 8.310 nan 0.000 0.484 390 G N 0.418 109.330 108.800 0.187 0.000 2.744 390 G HA2 0.449 4.413 3.960 0.006 0.000 0.211 390 G HA3 0.449 4.413 3.960 0.006 0.000 0.211 390 G C 0.188 175.256 174.900 0.280 0.000 1.146 390 G CA 0.220 45.447 45.100 0.211 0.000 0.787 390 G HN 0.715 nan 8.290 nan 0.000 0.534 391 F N -2.169 117.815 119.950 0.055 0.000 2.741 391 F HA 0.779 5.310 4.527 0.006 0.000 0.311 391 F C -1.596 174.238 175.800 0.058 0.000 1.149 391 F CA -1.636 56.374 58.000 0.017 0.000 0.930 391 F CB 1.236 40.202 39.000 -0.055 0.000 1.312 391 F HN -0.169 nan 8.300 nan 0.000 0.450 392 Q N 1.909 121.726 119.800 0.028 0.000 2.375 392 Q HA 0.604 4.947 4.340 0.006 0.000 0.271 392 Q C -2.780 173.311 176.000 0.152 0.000 1.074 392 Q CA -1.972 53.795 55.803 -0.059 0.000 0.808 392 Q CB 2.559 31.278 28.738 -0.032 0.000 1.327 392 Q HN 0.392 nan 8.270 nan 0.000 0.441 393 P HA 0.010 nan 4.420 nan 0.000 0.269 393 P C -1.105 176.181 177.300 -0.024 0.000 1.209 393 P CA -0.013 63.145 63.100 0.095 0.000 0.776 393 P CB 0.516 32.205 31.700 -0.018 0.000 0.876 394 E N 2.053 122.236 120.200 -0.029 0.000 2.183 394 E HA 0.306 4.660 4.350 0.006 0.000 0.250 394 E C -0.357 176.176 176.600 -0.112 0.000 0.901 394 E CA -0.352 56.011 56.400 -0.062 0.000 0.741 394 E CB 0.507 30.198 29.700 -0.015 0.000 1.182 394 E HN 0.377 nan 8.360 nan 0.000 0.425 395 I N 2.858 123.299 120.570 -0.216 0.000 2.441 395 I HA 0.136 4.310 4.170 0.006 0.000 0.287 395 I C 0.588 176.640 176.117 -0.108 0.000 1.049 395 I CA 0.037 61.173 61.300 -0.274 0.000 1.381 395 I CB 0.861 38.560 38.000 -0.502 0.000 1.409 395 I HN 0.393 nan 8.210 nan 0.000 0.523 396 T N 2.793 117.338 114.554 -0.016 0.000 2.907 396 T HA 0.539 4.893 4.350 0.006 0.000 0.292 396 T C -0.214 174.530 174.700 0.074 0.000 1.043 396 T CA -1.227 60.887 62.100 0.023 0.000 1.003 396 T CB 1.542 70.430 68.868 0.034 0.000 1.084 396 T HN 0.685 nan 8.240 nan 0.000 0.483 397 R N 1.287 121.839 120.500 0.087 0.000 2.734 397 R HA 0.567 4.911 4.340 0.006 0.000 0.266 397 R C 0.336 176.736 176.300 0.165 0.000 1.044 397 R CA -0.460 55.726 56.100 0.144 0.000 1.128 397 R CB -0.142 30.246 30.300 0.147 0.000 1.010 397 R HN 0.828 nan 8.270 nan 0.000 0.461 398 A N 3.775 126.710 122.820 0.192 0.000 2.483 398 A HA 0.277 4.601 4.320 0.006 0.000 0.238 398 A C -1.896 175.856 177.584 0.280 0.000 1.070 398 A CA -1.285 50.856 52.037 0.173 0.000 0.770 398 A CB -0.325 18.724 19.000 0.082 0.000 1.008 398 A HN 0.766 nan 8.150 nan 0.000 0.497 399 P HA 0.315 nan 4.420 nan 0.000 0.277 399 P C -0.516 176.956 177.300 0.286 0.000 1.240 399 P CA -0.215 63.086 63.100 0.334 0.000 0.798 399 P CB 0.604 32.533 31.700 0.382 0.000 0.979 400 L N 1.653 122.961 121.223 0.140 0.000 2.464 400 L HA 0.140 4.484 4.340 0.006 0.000 0.264 400 L C 1.120 177.993 176.870 0.006 0.000 1.199 400 L CA -0.955 53.907 54.840 0.036 0.000 0.818 400 L CB -0.100 41.957 42.059 -0.003 0.000 1.102 400 L HN 0.285 nan 8.230 nan 0.000 0.473 401 L N 2.529 123.712 121.223 -0.066 0.000 2.534 401 L HA 0.218 4.561 4.340 0.006 0.000 0.271 401 L C 1.030 177.886 176.870 -0.024 0.000 1.178 401 L CA 1.208 56.010 54.840 -0.063 0.000 0.907 401 L CB 0.047 42.041 42.059 -0.108 0.000 1.164 401 L HN 0.782 nan 8.230 nan 0.000 0.482 402 G N 2.916 111.719 108.800 0.006 0.000 2.168 402 G HA2 -0.375 3.589 3.960 0.006 0.000 0.257 402 G HA3 -0.375 3.589 3.960 0.006 0.000 0.257 402 G C 0.924 175.818 174.900 -0.010 0.000 0.997 402 G CA 0.768 45.877 45.100 0.015 0.000 0.708 402 G HN 0.830 nan 8.290 nan 0.000 0.520 403 E N -0.591 119.572 120.200 -0.061 0.000 2.160 403 E HA -0.163 4.191 4.350 0.006 0.000 0.195 403 E C 1.605 177.966 176.600 -0.399 0.000 0.991 403 E CA 1.525 57.769 56.400 -0.260 0.000 0.810 403 E CB -0.057 29.407 29.700 -0.392 0.000 0.742 403 E HN 0.827 nan 8.360 nan 0.000 0.466 404 H N -1.511 117.577 119.070 0.031 0.000 2.674 404 H HA 0.220 4.779 4.556 0.006 0.000 0.274 404 H C 1.297 176.637 175.328 0.021 0.000 1.121 404 H CA 0.280 56.343 56.048 0.025 0.000 1.132 404 H CB 0.774 30.548 29.762 0.020 0.000 1.606 404 H HN 0.008 nan 8.280 nan 0.000 0.558 405 T N 0.680 115.290 114.554 0.092 0.000 2.570 405 T HA -0.202 4.151 4.350 0.006 0.000 0.266 405 T C 1.400 176.143 174.700 0.072 0.000 1.071 405 T CA 2.048 64.187 62.100 0.065 0.000 1.172 405 T CB -0.149 68.752 68.868 0.055 0.000 0.864 405 T HN 0.430 nan 8.240 nan 0.000 0.421 406 D N 0.426 120.885 120.400 0.099 0.000 2.117 406 D HA -0.065 4.578 4.640 0.006 0.000 0.198 406 D C 2.130 178.471 176.300 0.068 0.000 0.982 406 D CA 0.902 54.961 54.000 0.098 0.000 0.828 406 D CB -0.450 40.410 40.800 0.101 0.000 0.967 406 D HN 0.554 nan 8.370 nan 0.000 0.464 407 E N 0.471 120.715 120.200 0.073 0.000 2.097 407 E HA -0.168 4.186 4.350 0.006 0.000 0.196 407 E C 1.975 178.610 176.600 0.058 0.000 1.000 407 E CA 1.019 57.464 56.400 0.074 0.000 0.804 407 E CB 0.154 29.926 29.700 0.120 0.000 0.740 407 E HN 0.024 nan 8.360 nan 0.000 0.454 408 V N 0.994 120.944 119.914 0.060 0.000 2.379 408 V HA -0.225 3.899 4.120 0.006 0.000 0.245 408 V C 2.415 178.519 176.094 0.017 0.000 1.044 408 V CA 1.345 63.662 62.300 0.029 0.000 1.036 408 V CB -0.384 31.450 31.823 0.019 0.000 0.664 408 V HN 0.331 nan 8.190 nan 0.000 0.453 409 L N -0.512 120.724 121.223 0.022 0.000 2.042 409 L HA -0.227 4.117 4.340 0.006 0.000 0.210 409 L C 2.596 179.478 176.870 0.020 0.000 1.076 409 L CA 1.571 56.420 54.840 0.016 0.000 0.749 409 L CB -0.580 41.491 42.059 0.019 0.000 0.893 409 L HN 0.250 nan 8.230 nan 0.000 0.432 410 K N 0.391 120.807 120.400 0.027 0.000 2.063 410 K HA -0.193 4.130 4.320 0.006 0.000 0.208 410 K C 1.964 178.573 176.600 0.016 0.000 1.048 410 K CA 1.396 57.697 56.287 0.024 0.000 0.928 410 K CB -0.146 32.371 32.500 0.027 0.000 0.713 410 K HN 0.301 nan 8.250 nan 0.000 0.442 411 E N 0.019 120.227 120.200 0.014 0.000 2.204 411 E HA -0.134 4.219 4.350 0.006 0.000 0.195 411 E C 1.539 178.142 176.600 0.004 0.000 0.990 411 E CA 0.750 57.154 56.400 0.007 0.000 0.821 411 E CB -0.051 29.651 29.700 0.003 0.000 0.750 411 E HN 0.239 nan 8.360 nan 0.000 0.477 412 L N -0.610 120.616 121.223 0.004 0.000 2.551 412 L HA 0.033 4.377 4.340 0.006 0.000 0.228 412 L C 1.504 178.379 176.870 0.007 0.000 1.153 412 L CA 0.599 55.442 54.840 0.004 0.000 0.851 412 L CB -0.057 42.004 42.059 0.003 0.000 0.959 412 L HN 0.349 nan 8.230 nan 0.000 0.451 413 G N -0.336 108.470 108.800 0.009 0.000 2.179 413 G HA2 -0.232 3.732 3.960 0.006 0.000 0.220 413 G HA3 -0.232 3.732 3.960 0.006 0.000 0.220 413 G C -0.050 174.858 174.900 0.013 0.000 0.990 413 G CA -0.555 44.551 45.100 0.010 0.000 0.646 413 G HN 0.094 nan 8.290 nan 0.000 0.517 414 L N 2.780 124.012 121.223 0.015 0.000 2.477 414 L HA 0.422 4.765 4.340 0.006 0.000 0.272 414 L C 0.897 177.779 176.870 0.020 0.000 1.157 414 L CA 0.244 55.094 54.840 0.018 0.000 0.889 414 L CB 0.399 42.470 42.059 0.019 0.000 1.158 414 L HN 0.466 nan 8.230 nan 0.000 0.473 415 D N 0.602 121.013 120.400 0.019 0.000 2.371 415 D HA 0.028 4.671 4.640 0.006 0.000 0.242 415 D C 0.443 176.758 176.300 0.024 0.000 1.218 415 D CA -0.456 53.555 54.000 0.019 0.000 0.945 415 D CB 0.619 41.428 40.800 0.015 0.000 1.137 415 D HN 0.421 nan 8.370 nan 0.000 0.464 416 D N -0.282 120.131 120.400 0.022 0.000 2.263 416 D HA -0.116 4.528 4.640 0.006 0.000 0.208 416 D C 1.918 178.236 176.300 0.029 0.000 0.971 416 D CA 1.322 55.338 54.000 0.026 0.000 0.867 416 D CB -0.461 40.349 40.800 0.017 0.000 0.929 416 D HN 0.522 nan 8.370 nan 0.000 0.492 417 A N 2.029 124.864 122.820 0.024 0.000 1.841 417 A HA -0.193 4.130 4.320 0.006 0.000 0.214 417 A C 2.067 179.669 177.584 0.031 0.000 1.195 417 A CA 1.823 53.874 52.037 0.024 0.000 0.611 417 A CB -0.406 18.604 19.000 0.018 0.000 0.835 417 A HN 0.254 nan 8.150 nan 0.000 0.443 418 K N 0.048 120.466 120.400 0.030 0.000 2.211 418 K HA -0.004 4.320 4.320 0.006 0.000 0.203 418 K C 1.803 178.428 176.600 0.042 0.000 1.050 418 K CA 1.484 57.789 56.287 0.030 0.000 0.945 418 K CB -0.548 31.965 32.500 0.022 0.000 0.732 418 K HN 0.515 nan 8.250 nan 0.000 0.451 419 I N 1.813 122.417 120.570 0.058 0.000 2.226 419 I HA -0.251 3.923 4.170 0.006 0.000 0.245 419 I C 2.367 178.590 176.117 0.177 0.000 1.100 419 I CA 1.451 62.813 61.300 0.104 0.000 1.374 419 I CB -0.235 37.834 38.000 0.115 0.000 1.057 419 I HN 0.188 nan 8.210 nan 0.000 0.413 420 K N 0.729 121.200 120.400 0.119 0.000 2.063 420 K HA -0.208 4.116 4.320 0.006 0.000 0.208 420 K C 1.996 178.657 176.600 0.101 0.000 1.048 420 K CA 1.570 57.920 56.287 0.105 0.000 0.928 420 K CB -0.177 32.352 32.500 0.048 0.000 0.713 420 K HN 0.395 nan 8.250 nan 0.000 0.442 421 E N 0.910 121.149 120.200 0.065 0.000 2.038 421 E HA -0.196 4.158 4.350 0.006 0.000 0.195 421 E C 2.129 178.753 176.600 0.039 0.000 1.000 421 E CA 1.140 57.566 56.400 0.044 0.000 0.803 421 E CB -0.184 29.533 29.700 0.028 0.000 0.750 421 E HN 0.216 nan 8.360 nan 0.000 0.448 422 L N 0.579 121.816 121.223 0.023 0.000 2.046 422 L HA -0.213 4.130 4.340 0.006 0.000 0.208 422 L C 2.635 179.469 176.870 -0.061 0.000 1.077 422 L CA 1.124 55.943 54.840 -0.035 0.000 0.747 422 L CB -0.625 41.386 42.059 -0.081 0.000 0.896 422 L HN 0.266 nan 8.230 nan 0.000 0.432 423 H N -0.326 118.746 119.070 0.004 0.000 2.321 423 H HA -0.129 4.431 4.556 0.006 0.000 0.300 423 H C 2.282 177.611 175.328 0.001 0.000 1.087 423 H CA 1.618 57.666 56.048 0.001 0.000 1.319 423 H CB -0.050 29.712 29.762 -0.001 0.000 1.379 423 H HN 0.381 nan 8.280 nan 0.000 0.501 424 A N 1.412 124.307 122.820 0.125 0.000 1.902 424 A HA -0.174 4.149 4.320 0.006 0.000 0.217 424 A C 2.234 179.842 177.584 0.040 0.000 1.181 424 A CA 1.616 53.694 52.037 0.067 0.000 0.623 424 A CB -0.310 18.720 19.000 0.050 0.000 0.818 424 A HN 0.325 nan 8.150 nan 0.000 0.443 425 K N -0.612 119.805 120.400 0.028 0.000 2.555 425 K HA 0.007 4.331 4.320 0.006 0.000 0.193 425 K C -0.195 176.409 176.600 0.006 0.000 1.032 425 K CA 0.562 56.857 56.287 0.013 0.000 1.004 425 K CB -0.022 32.482 32.500 0.007 0.000 0.804 425 K HN 0.594 nan 8.250 nan 0.000 0.496 426 Q N -0.796 119.008 119.800 0.007 0.000 2.487 426 Q HA -0.188 4.155 4.340 0.006 0.000 0.279 426 Q C 0.616 176.601 176.000 -0.024 0.000 1.228 426 Q CA 0.257 56.059 55.803 -0.003 0.000 0.873 426 Q CB -2.233 26.509 28.738 0.005 0.000 1.260 426 Q HN 0.156 nan 8.270 nan 0.000 0.471 427 V N -1.112 118.776 119.914 -0.044 0.000 2.535 427 V HA -0.037 4.087 4.120 0.006 0.000 0.246 427 V C 1.158 177.202 176.094 -0.084 0.000 1.045 427 V CA 1.600 63.870 62.300 -0.050 0.000 1.058 427 V CB 0.520 32.316 31.823 -0.045 0.000 0.689 427 V HN 0.442 nan 8.190 nan 0.000 0.461 428 V N 0.000 119.818 119.914 -0.160 0.000 2.409 428 V HA 0.000 4.124 4.120 0.006 0.000 0.244 428 V CA 0.000 62.175 62.300 -0.208 0.000 1.235 428 V CB 0.000 31.625 31.823 -0.330 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556