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 3bsm_1_D DATA FIRST_RESID 3 DATA SEQUENCE LKIRDAYTIV TCPGRNFVTL KIVTESGTHG IGDATLNGRE MAVAAYLDEH DATA SEQUENCE VVPALIGRDA GRIEDTWQYL YRGAYWRRGP VTMTAIAAVD MALWDIKAKA DATA SEQUENCE AGMPLYQLLG GKSRERVMTY AHCTGQTIED CLGEVARHVE LGYRAVRVQS DATA SEQUENCE GVPGXXXXXX XXXXXXXXXX XXXXXXXXXX XXSTEKYLNH APKLFAAVRE DATA SEQUENCE RFGDDLHVLH DVHHRLTPIE AARLGKAVEP YHLFWLEDCV PAENQESLRL DATA SEQUENCE IREHTTTPLA IGEVFNSIHD CRELIQNQWI DYIRMPLTHG GGITAMRRVA DATA SEQUENCE DLASLYHVRT GFHGPTDLSP VCLGAAIHFD TWVPNFGIQE HMPHTDETDA DATA SEQUENCE VFPHDYRFED GHFLAGESPG HGVDIDEELA AKYPYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 3 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 4 K N 2.234 122.621 120.400 -0.021 0.000 2.276 4 K HA 0.520 4.840 4.320 -0.001 0.000 0.259 4 K C 0.050 176.646 176.600 -0.006 0.000 1.001 4 K CA -0.375 55.901 56.287 -0.018 0.000 0.927 4 K CB 1.671 34.161 32.500 -0.015 0.000 0.969 4 K HN 0.520 nan 8.250 nan 0.000 0.490 5 I N 3.772 124.340 120.570 -0.003 0.000 2.363 5 I HA 0.017 4.187 4.170 -0.001 0.000 0.292 5 I C 1.314 177.446 176.117 0.024 0.000 1.075 5 I CA -0.071 61.238 61.300 0.014 0.000 1.333 5 I CB 0.610 38.620 38.000 0.017 0.000 1.415 5 I HN 0.617 nan 8.210 nan 0.000 0.502 6 R N 3.294 123.815 120.500 0.035 0.000 2.140 6 R HA 0.240 4.579 4.340 -0.001 0.000 0.213 6 R C -0.150 176.184 176.300 0.056 0.000 1.059 6 R CA 0.349 56.472 56.100 0.037 0.000 1.000 6 R CB -0.000 30.321 30.300 0.035 0.000 0.910 6 R HN 0.487 nan 8.270 nan 0.000 0.455 7 D N -1.024 119.426 120.400 0.084 0.000 2.736 7 D HA 0.681 5.321 4.640 -0.001 0.000 0.223 7 D C -1.894 174.505 176.300 0.165 0.000 1.231 7 D CA -0.419 53.658 54.000 0.129 0.000 0.818 7 D CB 2.250 43.140 40.800 0.149 0.000 1.587 7 D HN 0.275 nan 8.370 nan 0.000 0.463 8 A N 1.694 124.639 122.820 0.209 0.000 2.517 8 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 8 A C -1.877 175.854 177.584 0.245 0.000 1.050 8 A CA -0.756 51.365 52.037 0.139 0.000 0.694 8 A CB 0.845 19.887 19.000 0.070 0.000 1.277 8 A HN 0.664 nan 8.150 nan 0.000 0.400 9 Y N -1.237 119.085 120.300 0.036 0.000 2.656 9 Y HA 0.792 5.341 4.550 -0.001 0.000 0.334 9 Y C -0.046 175.880 175.900 0.044 0.000 1.179 9 Y CA -0.647 57.472 58.100 0.031 0.000 1.050 9 Y CB 0.540 39.011 38.460 0.018 0.000 1.308 9 Y HN 0.889 nan 8.280 nan 0.000 0.456 10 T N 0.022 114.664 114.554 0.145 0.000 2.934 10 T HA 0.819 5.169 4.350 -0.001 0.000 0.283 10 T C -0.619 174.174 174.700 0.155 0.000 1.005 10 T CA -0.596 61.555 62.100 0.086 0.000 1.041 10 T CB 1.234 70.151 68.868 0.082 0.000 1.042 10 T HN 0.678 nan 8.240 nan 0.000 0.505 11 I N 1.717 122.361 120.570 0.123 0.000 2.500 11 I HA 0.397 4.566 4.170 -0.001 0.000 0.286 11 I C -0.826 175.386 176.117 0.159 0.000 1.063 11 I CA -1.244 60.148 61.300 0.153 0.000 1.062 11 I CB 2.163 40.249 38.000 0.142 0.000 1.223 11 I HN 0.488 nan 8.210 nan 0.000 0.435 12 V N 6.278 126.281 119.914 0.147 0.000 2.347 12 V HA 0.634 4.753 4.120 -0.001 0.000 0.280 12 V C -0.319 175.907 176.094 0.220 0.000 1.021 12 V CA 0.292 62.697 62.300 0.174 0.000 0.847 12 V CB 1.714 33.590 31.823 0.088 0.000 0.990 12 V HN 0.843 nan 8.190 nan 0.000 0.444 13 T N 4.815 119.534 114.554 0.275 0.000 2.901 13 T HA 0.399 4.748 4.350 -0.001 0.000 0.293 13 T C -0.635 174.239 174.700 0.290 0.000 1.084 13 T CA -0.308 61.957 62.100 0.274 0.000 1.008 13 T CB 1.550 70.555 68.868 0.227 0.000 1.170 13 T HN 0.843 nan 8.240 nan 0.000 0.509 14 C N 5.213 124.661 119.300 0.246 0.000 3.206 14 C HA 0.502 4.962 4.460 -0.001 0.000 0.206 14 C C -2.240 172.768 174.990 0.030 0.000 1.836 14 C CA -1.407 57.693 59.018 0.137 0.000 1.382 14 C CB -0.086 27.707 27.740 0.089 0.000 2.405 14 C HN 0.684 nan 8.230 nan 0.000 0.516 15 P HA 0.259 nan 4.420 nan 0.000 0.238 15 P C 0.964 178.159 177.300 -0.175 0.000 1.714 15 P CA 1.732 64.486 63.100 -0.576 0.000 0.908 15 P CB -0.420 30.905 31.700 -0.625 0.000 1.893 16 G N 0.981 109.738 108.800 -0.073 0.000 3.033 16 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.196 16 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.196 16 G C 0.067 174.942 174.900 -0.042 0.000 1.078 16 G CA -0.110 44.983 45.100 -0.012 0.000 0.805 16 G HN 0.662 nan 8.290 nan 0.000 0.472 17 R N -0.322 120.115 120.500 -0.106 0.000 2.733 17 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 17 R C -1.262 174.803 176.300 -0.391 0.000 1.029 17 R CA -0.960 54.989 56.100 -0.252 0.000 0.888 17 R CB 0.162 30.264 30.300 -0.330 0.000 1.251 17 R HN 0.035 nan 8.270 nan 0.000 0.464 18 N N 0.477 118.981 118.700 -0.326 0.000 2.492 18 N HA 0.247 4.987 4.740 -0.001 0.000 0.262 18 N C -1.239 174.029 175.510 -0.403 0.000 1.202 18 N CA 0.523 53.472 53.050 -0.168 0.000 0.926 18 N CB 0.283 38.809 38.487 0.065 0.000 1.078 18 N HN 0.286 nan 8.380 nan 0.000 0.454 19 F N 0.161 120.220 119.950 0.182 0.000 2.574 19 F HA 0.331 4.857 4.527 -0.001 0.000 0.313 19 F C -0.205 175.699 175.800 0.173 0.000 1.130 19 F CA -0.842 57.253 58.000 0.159 0.000 0.936 19 F CB 1.441 40.566 39.000 0.209 0.000 1.219 19 F HN -0.011 nan 8.300 nan 0.000 0.445 20 V N 2.465 122.574 119.914 0.326 0.000 2.417 20 V HA 0.690 4.810 4.120 -0.001 0.000 0.291 20 V C -0.385 175.824 176.094 0.193 0.000 1.024 20 V CA -0.474 61.954 62.300 0.213 0.000 0.861 20 V CB 1.933 33.832 31.823 0.127 0.000 0.985 20 V HN 0.823 nan 8.190 nan 0.000 0.436 21 T N 5.573 120.236 114.554 0.181 0.000 2.876 21 T HA 0.648 4.997 4.350 -0.001 0.000 0.289 21 T C -0.919 173.822 174.700 0.069 0.000 1.014 21 T CA -0.411 61.776 62.100 0.146 0.000 0.986 21 T CB 1.851 70.862 68.868 0.239 0.000 1.021 21 T HN 0.451 nan 8.240 nan 0.000 0.458 22 L N 2.620 123.865 121.223 0.037 0.000 2.322 22 L HA 0.723 5.062 4.340 -0.001 0.000 0.281 22 L C -0.462 176.361 176.870 -0.079 0.000 1.014 22 L CA -0.368 54.457 54.840 -0.025 0.000 0.815 22 L CB 1.157 43.225 42.059 0.015 0.000 1.247 22 L HN 0.537 nan 8.230 nan 0.000 0.421 23 K N 5.433 125.674 120.400 -0.266 0.000 2.324 23 K HA 0.662 4.982 4.320 -0.001 0.000 0.253 23 K C -1.585 174.858 176.600 -0.261 0.000 0.932 23 K CA -0.561 55.539 56.287 -0.312 0.000 0.799 23 K CB 1.277 33.404 32.500 -0.622 0.000 1.154 23 K HN 0.705 nan 8.250 nan 0.000 0.425 24 I N 4.090 124.618 120.570 -0.070 0.000 2.498 24 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 24 I C -0.940 175.217 176.117 0.067 0.000 1.032 24 I CA -1.236 60.064 61.300 0.000 0.000 1.073 24 I CB 2.126 40.140 38.000 0.023 0.000 1.251 24 I HN 0.255 nan 8.210 nan 0.000 0.426 25 V N 3.950 123.917 119.914 0.089 0.000 2.540 25 V HA 0.421 4.541 4.120 -0.001 0.000 0.302 25 V C 0.335 176.475 176.094 0.077 0.000 1.035 25 V CA -0.630 61.742 62.300 0.120 0.000 0.873 25 V CB 1.891 33.804 31.823 0.150 0.000 0.992 25 V HN 0.874 nan 8.190 nan 0.000 0.428 26 T N 0.201 114.789 114.554 0.057 0.000 2.874 26 T HA 0.254 4.604 4.350 -0.001 0.000 0.281 26 T C 1.157 175.874 174.700 0.030 0.000 0.994 26 T CA -0.121 61.996 62.100 0.028 0.000 1.015 26 T CB 1.318 70.189 68.868 0.004 0.000 1.028 26 T HN 0.810 nan 8.240 nan 0.000 0.523 27 E N 1.123 121.332 120.200 0.017 0.000 2.209 27 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 27 E C 1.743 178.351 176.600 0.013 0.000 0.993 27 E CA 1.796 58.205 56.400 0.015 0.000 0.819 27 E CB -0.723 28.980 29.700 0.006 0.000 0.745 27 E HN 0.735 nan 8.360 nan 0.000 0.477 28 S N -0.721 114.983 115.700 0.007 0.000 2.607 28 S HA 0.276 4.745 4.470 -0.001 0.000 0.224 28 S C 1.584 176.191 174.600 0.011 0.000 0.969 28 S CA 0.671 58.872 58.200 0.003 0.000 0.927 28 S CB -0.065 63.130 63.200 -0.009 0.000 0.772 28 S HN 0.614 nan 8.310 nan 0.000 0.533 29 G N 0.503 109.319 108.800 0.028 0.000 2.317 29 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.227 29 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.227 29 G C 0.326 175.265 174.900 0.064 0.000 1.042 29 G CA 0.041 45.170 45.100 0.049 0.000 0.623 29 G HN 0.646 nan 8.290 nan 0.000 0.509 30 T N 2.312 116.875 114.554 0.016 0.000 2.946 30 T HA 0.484 4.834 4.350 -0.001 0.000 0.311 30 T C 0.249 174.955 174.700 0.010 0.000 1.063 30 T CA 1.285 63.362 62.100 -0.038 0.000 1.139 30 T CB 0.592 69.417 68.868 -0.071 0.000 0.994 30 T HN 1.077 nan 8.240 nan 0.000 0.547 31 H N -0.732 118.334 119.070 -0.007 0.000 2.907 31 H HA 0.820 5.376 4.556 -0.001 0.000 0.361 31 H C -0.284 175.030 175.328 -0.023 0.000 1.194 31 H CA -1.125 54.919 56.048 -0.006 0.000 1.152 31 H CB 1.415 31.185 29.762 0.012 0.000 1.867 31 H HN 0.841 nan 8.280 nan 0.000 0.561 32 G N -0.058 108.849 108.800 0.177 0.000 2.718 32 G HA2 0.527 4.486 3.960 -0.001 0.000 0.295 32 G HA3 0.527 4.486 3.960 -0.001 0.000 0.295 32 G C -1.328 173.679 174.900 0.178 0.000 1.421 32 G CA -0.785 44.379 45.100 0.107 0.000 0.902 32 G HN 1.018 nan 8.290 nan 0.000 0.501 33 I N -1.398 119.305 120.570 0.222 0.000 2.934 33 I HA 0.996 5.165 4.170 -0.001 0.000 0.306 33 I C -0.052 176.225 176.117 0.266 0.000 1.110 33 I CA -1.371 60.058 61.300 0.215 0.000 1.019 33 I CB 2.706 40.843 38.000 0.229 0.000 1.227 33 I HN 0.831 nan 8.210 nan 0.000 0.434 34 G N 1.750 110.640 108.800 0.150 0.000 2.719 34 G HA2 0.382 4.341 3.960 -0.001 0.000 0.298 34 G HA3 0.382 4.341 3.960 -0.001 0.000 0.298 34 G C -2.057 172.869 174.900 0.044 0.000 1.411 34 G CA -0.435 44.727 45.100 0.103 0.000 0.991 34 G HN 0.752 nan 8.290 nan 0.000 0.509 35 D N 0.644 121.033 120.400 -0.019 0.000 2.389 35 D HA 0.488 5.128 4.640 -0.001 0.000 0.247 35 D C 0.716 177.034 176.300 0.030 0.000 1.128 35 D CA 0.340 54.322 54.000 -0.030 0.000 0.884 35 D CB 1.576 42.306 40.800 -0.115 0.000 1.194 35 D HN 0.534 nan 8.370 nan 0.000 0.441 36 A N 2.844 125.703 122.820 0.065 0.000 2.605 36 A HA 0.212 4.531 4.320 -0.001 0.000 0.292 36 A C 0.285 177.929 177.584 0.100 0.000 1.055 36 A CA -0.451 51.630 52.037 0.073 0.000 0.969 36 A CB -0.016 19.020 19.000 0.060 0.000 1.236 36 A HN 0.453 nan 8.150 nan 0.000 0.534 37 T N 1.256 115.896 114.554 0.144 0.000 2.752 37 T HA 0.376 4.725 4.350 -0.001 0.000 0.295 37 T C -0.470 174.348 174.700 0.198 0.000 0.923 37 T CA 0.363 62.571 62.100 0.179 0.000 1.112 37 T CB 0.786 69.812 68.868 0.265 0.000 0.884 37 T HN 0.274 nan 8.240 nan 0.000 0.525 38 L N 4.979 126.269 121.223 0.112 0.000 2.387 38 L HA 0.426 4.766 4.340 -0.001 0.000 0.259 38 L C -0.024 176.879 176.870 0.055 0.000 1.050 38 L CA -0.790 54.075 54.840 0.043 0.000 0.922 38 L CB 0.310 42.325 42.059 -0.073 0.000 1.280 38 L HN 0.490 nan 8.230 nan 0.000 0.449 39 N N 3.401 122.162 118.700 0.101 0.000 2.223 39 N HA 0.232 4.972 4.740 -0.001 0.000 0.271 39 N C 1.367 176.908 175.510 0.052 0.000 1.315 39 N CA 1.951 55.043 53.050 0.071 0.000 0.835 39 N CB 0.440 38.982 38.487 0.091 0.000 1.066 39 N HN 0.901 nan 8.380 nan 0.000 0.486 40 G N 3.281 112.111 108.800 0.049 0.000 2.199 40 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.254 40 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.254 40 G C 0.492 175.422 174.900 0.050 0.000 0.982 40 G CA 0.257 45.385 45.100 0.046 0.000 0.632 40 G HN 0.631 nan 8.290 nan 0.000 0.529 41 R N -0.430 120.098 120.500 0.047 0.000 2.559 41 R HA 0.254 4.594 4.340 -0.001 0.000 0.448 41 R C 1.172 177.493 176.300 0.035 0.000 0.953 41 R CA 0.393 56.515 56.100 0.037 0.000 1.086 41 R CB 0.072 30.378 30.300 0.010 0.000 1.491 41 R HN 0.393 nan 8.270 nan 0.000 0.597 42 E N 0.707 120.945 120.200 0.062 0.000 2.097 42 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 42 E C 1.541 178.132 176.600 -0.015 0.000 1.000 42 E CA 1.463 57.891 56.400 0.047 0.000 0.804 42 E CB 0.026 29.792 29.700 0.109 0.000 0.740 42 E HN 0.060 nan 8.360 nan 0.000 0.454 43 M N -0.104 119.466 119.600 -0.050 0.000 2.374 43 M HA 0.033 4.513 4.480 -0.001 0.000 0.264 43 M C 2.114 178.405 176.300 -0.014 0.000 1.067 43 M CA 1.116 56.358 55.300 -0.097 0.000 1.103 43 M CB -1.010 31.518 32.600 -0.121 0.000 1.402 43 M HN 0.191 nan 8.290 nan 0.000 0.444 44 A N -0.211 122.620 122.820 0.019 0.000 1.898 44 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 44 A C 2.426 180.065 177.584 0.092 0.000 1.181 44 A CA 1.507 53.577 52.037 0.055 0.000 0.620 44 A CB -0.762 18.265 19.000 0.044 0.000 0.819 44 A HN 0.278 nan 8.150 nan 0.000 0.442 45 V N -0.104 119.838 119.914 0.046 0.000 2.358 45 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 45 V C 3.051 179.201 176.094 0.093 0.000 1.047 45 V CA 1.722 64.049 62.300 0.044 0.000 1.035 45 V CB -1.258 30.559 31.823 -0.010 0.000 0.658 45 V HN 0.598 nan 8.190 nan 0.000 0.452 46 A N 0.306 123.154 122.820 0.048 0.000 1.892 46 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 46 A C 2.420 180.041 177.584 0.060 0.000 1.188 46 A CA 2.425 54.484 52.037 0.036 0.000 0.631 46 A CB -0.861 18.120 19.000 -0.032 0.000 0.822 46 A HN 0.583 nan 8.150 nan 0.000 0.447 47 A N -2.009 120.850 122.820 0.064 0.000 1.930 47 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 47 A C 2.120 179.783 177.584 0.132 0.000 1.175 47 A CA 1.510 53.584 52.037 0.061 0.000 0.627 47 A CB -0.785 18.250 19.000 0.057 0.000 0.815 47 A HN 0.687 nan 8.150 nan 0.000 0.443 48 Y N 0.380 120.731 120.300 0.085 0.000 2.097 48 Y HA -0.239 4.311 4.550 -0.001 0.000 0.282 48 Y C 2.101 178.071 175.900 0.116 0.000 1.152 48 Y CA 2.097 60.291 58.100 0.156 0.000 1.136 48 Y CB -0.201 38.300 38.460 0.069 0.000 0.975 48 Y HN 0.246 nan 8.280 nan 0.000 0.498 49 L N -0.392 121.024 121.223 0.322 0.000 1.976 49 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 49 L C 2.197 179.123 176.870 0.093 0.000 1.071 49 L CA 1.584 56.544 54.840 0.200 0.000 0.746 49 L CB -0.710 41.431 42.059 0.136 0.000 0.890 49 L HN 0.209 nan 8.230 nan 0.000 0.432 50 D N -0.052 120.379 120.400 0.053 0.000 2.108 50 D HA -0.187 4.452 4.640 -0.001 0.000 0.190 50 D C 2.130 178.378 176.300 -0.086 0.000 0.995 50 D CA 1.282 55.283 54.000 0.002 0.000 0.834 50 D CB -0.228 40.571 40.800 -0.002 0.000 0.967 50 D HN 0.243 nan 8.370 nan 0.000 0.446 51 E N -0.343 119.732 120.200 -0.209 0.000 2.347 51 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 51 E C 1.424 177.555 176.600 -0.781 0.000 1.008 51 E CA 0.867 56.962 56.400 -0.509 0.000 0.852 51 E CB 0.088 29.367 29.700 -0.702 0.000 0.783 51 E HN 0.602 nan 8.360 nan 0.000 0.505 52 H N -2.044 116.976 119.070 -0.083 0.000 2.627 52 H HA 0.175 4.731 4.556 -0.001 0.000 0.211 52 H C 2.088 177.374 175.328 -0.070 0.000 0.873 52 H CA 0.255 56.226 56.048 -0.128 0.000 0.969 52 H CB 0.348 29.928 29.762 -0.304 0.000 1.328 52 H HN -0.088 nan 8.280 nan 0.000 0.423 53 V N 1.433 121.403 119.914 0.093 0.000 2.302 53 V HA -0.135 3.985 4.120 -0.001 0.000 0.243 53 V C 2.668 178.817 176.094 0.092 0.000 1.036 53 V CA 1.220 63.585 62.300 0.107 0.000 1.020 53 V CB -0.425 31.498 31.823 0.168 0.000 0.657 53 V HN 0.061 nan 8.190 nan 0.000 0.453 54 V N 0.617 120.577 119.914 0.077 0.000 2.252 54 V HA -0.211 3.909 4.120 -0.001 0.000 0.249 54 V C 0.183 176.315 176.094 0.062 0.000 1.056 54 V CA 2.773 65.115 62.300 0.070 0.000 1.022 54 V CB -2.089 29.774 31.823 0.067 0.000 0.641 54 V HN 0.498 nan 8.190 nan 0.000 0.445 55 P HA -0.183 nan 4.420 nan 0.000 0.216 55 P C 1.576 178.913 177.300 0.060 0.000 1.153 55 P CA 2.126 65.250 63.100 0.039 0.000 0.858 55 P CB -0.173 31.538 31.700 0.018 0.000 0.789 56 A N -1.293 121.581 122.820 0.090 0.000 2.066 56 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 56 A C 2.103 179.765 177.584 0.130 0.000 1.157 56 A CA 0.992 53.115 52.037 0.143 0.000 0.670 56 A CB -1.417 17.721 19.000 0.231 0.000 0.804 56 A HN 0.139 nan 8.150 nan 0.000 0.453 57 L N 0.192 121.477 121.223 0.103 0.000 2.240 57 L HA 0.016 4.356 4.340 -0.001 0.000 0.211 57 L C 0.144 177.037 176.870 0.039 0.000 1.106 57 L CA -0.114 54.770 54.840 0.075 0.000 0.793 57 L CB -0.300 41.804 42.059 0.074 0.000 0.927 57 L HN 0.228 nan 8.230 nan 0.000 0.446 58 I N 1.269 121.864 120.570 0.042 0.000 2.742 58 I HA -0.025 4.144 4.170 -0.001 0.000 0.287 58 I C 1.492 177.615 176.117 0.009 0.000 1.186 58 I CA 1.289 62.606 61.300 0.028 0.000 1.417 58 I CB -0.540 37.478 38.000 0.031 0.000 1.377 58 I HN 0.415 nan 8.210 nan 0.000 0.556 59 G N 6.368 115.169 108.800 0.002 0.000 2.241 59 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 59 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 59 G C 0.667 175.548 174.900 -0.030 0.000 0.998 59 G CA -0.323 44.769 45.100 -0.013 0.000 0.621 59 G HN 0.556 nan 8.290 nan 0.000 0.519 60 R N 0.830 121.307 120.500 -0.038 0.000 2.615 60 R HA 0.405 4.744 4.340 -0.001 0.000 0.270 60 R C -0.427 175.843 176.300 -0.050 0.000 1.081 60 R CA -0.210 55.852 56.100 -0.063 0.000 1.154 60 R CB 0.446 30.698 30.300 -0.081 0.000 1.063 60 R HN 0.211 nan 8.270 nan 0.000 0.519 61 D N 1.026 121.389 120.400 -0.062 0.000 2.325 61 D HA 0.085 4.724 4.640 -0.001 0.000 0.251 61 D C 0.566 176.829 176.300 -0.062 0.000 1.196 61 D CA -0.038 53.928 54.000 -0.057 0.000 0.866 61 D CB 1.364 42.127 40.800 -0.060 0.000 1.101 61 D HN 0.553 nan 8.370 nan 0.000 0.476 62 A N 3.251 126.036 122.820 -0.057 0.000 2.172 62 A HA 0.041 4.361 4.320 -0.001 0.000 0.216 62 A C 1.915 179.433 177.584 -0.109 0.000 1.154 62 A CA 1.227 53.223 52.037 -0.068 0.000 0.701 62 A CB -0.305 18.663 19.000 -0.053 0.000 0.789 62 A HN 0.624 nan 8.150 nan 0.000 0.465 63 G N -0.700 108.035 108.800 -0.109 0.000 2.712 63 G HA2 0.010 3.969 3.960 -0.001 0.000 0.212 63 G HA3 0.010 3.969 3.960 -0.001 0.000 0.212 63 G C 0.952 175.755 174.900 -0.162 0.000 1.142 63 G CA -0.321 44.692 45.100 -0.145 0.000 0.789 63 G HN 0.517 nan 8.290 nan 0.000 0.535 64 R N 0.911 121.337 120.500 -0.122 0.000 3.657 64 R HA 0.348 4.687 4.340 -0.001 0.000 0.220 64 R C 0.910 177.151 176.300 -0.098 0.000 1.548 64 R CA -0.345 55.695 56.100 -0.100 0.000 1.465 64 R CB 0.123 30.382 30.300 -0.067 0.000 1.330 64 R HN 0.297 nan 8.270 nan 0.000 0.707 65 I N 0.539 120.997 120.570 -0.187 0.000 2.113 65 I HA -0.294 3.876 4.170 -0.001 0.000 0.238 65 I C 2.402 178.522 176.117 0.006 0.000 1.070 65 I CA 1.277 62.460 61.300 -0.194 0.000 1.332 65 I CB -0.119 37.535 38.000 -0.576 0.000 1.044 65 I HN 0.374 nan 8.210 nan 0.000 0.402 66 E N 1.522 121.722 120.200 -0.000 0.000 2.049 66 E HA -0.321 4.028 4.350 -0.001 0.000 0.198 66 E C 1.678 178.369 176.600 0.152 0.000 1.007 66 E CA 2.204 58.655 56.400 0.084 0.000 0.809 66 E CB -0.298 29.422 29.700 0.034 0.000 0.749 66 E HN 0.440 nan 8.360 nan 0.000 0.450 67 D N -1.662 118.792 120.400 0.090 0.000 2.144 67 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 67 D C 1.660 178.056 176.300 0.160 0.000 0.984 67 D CA 1.934 55.996 54.000 0.103 0.000 0.834 67 D CB -0.159 40.659 40.800 0.030 0.000 0.955 67 D HN 0.233 nan 8.370 nan 0.000 0.465 68 T N -0.994 113.647 114.554 0.145 0.000 2.777 68 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 68 T C 1.315 176.164 174.700 0.249 0.000 1.040 68 T CA 0.974 63.188 62.100 0.189 0.000 1.141 68 T CB -0.580 68.359 68.868 0.117 0.000 0.868 68 T HN 0.371 nan 8.240 nan 0.000 0.444 69 W N 2.137 123.488 121.300 0.086 0.000 2.332 69 W HA -0.201 4.459 4.660 -0.000 0.000 0.321 69 W C 2.483 179.050 176.519 0.080 0.000 1.219 69 W CA 1.233 58.627 57.345 0.082 0.000 1.277 69 W CB -0.171 29.328 29.460 0.066 0.000 1.161 69 W HN 0.095 nan 8.180 nan 0.000 0.476 70 Q N -0.703 119.405 119.800 0.513 0.000 2.096 70 Q HA -0.290 4.049 4.340 -0.001 0.000 0.204 70 Q C 1.931 178.015 176.000 0.140 0.000 0.982 70 Q CA 2.087 58.105 55.803 0.358 0.000 0.850 70 Q CB -1.629 27.278 28.738 0.281 0.000 0.901 70 Q HN 0.594 nan 8.270 nan 0.000 0.422 71 Y N 1.279 121.590 120.300 0.019 0.000 2.128 71 Y HA -0.190 4.359 4.550 -0.000 0.000 0.284 71 Y C 2.060 177.886 175.900 -0.123 0.000 1.154 71 Y CA 1.378 59.444 58.100 -0.057 0.000 1.149 71 Y CB -0.413 38.033 38.460 -0.023 0.000 0.976 71 Y HN 0.010 nan 8.280 nan 0.000 0.505 72 L N -1.408 119.669 121.223 -0.243 0.000 2.156 72 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 72 L C 2.221 178.874 176.870 -0.361 0.000 1.095 72 L CA 1.231 55.856 54.840 -0.358 0.000 0.770 72 L CB -0.776 41.164 42.059 -0.198 0.000 0.914 72 L HN 0.259 nan 8.230 nan 0.000 0.439 73 Y N 1.161 121.145 120.300 -0.528 0.000 2.181 73 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 73 Y C 2.672 178.191 175.900 -0.634 0.000 1.146 73 Y CA 1.498 59.258 58.100 -0.566 0.000 1.164 73 Y CB -0.101 38.030 38.460 -0.549 0.000 0.982 73 Y HN -0.045 nan 8.280 nan 0.000 0.515 74 R N -0.131 119.908 120.500 -0.769 0.000 2.081 74 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 74 R C 2.637 178.437 176.300 -0.834 0.000 1.131 74 R CA 1.350 56.697 56.100 -1.255 0.000 0.960 74 R CB -1.352 28.387 30.300 -0.934 0.000 0.856 74 R HN 0.489 nan 8.270 nan 0.000 0.436 75 G N -0.296 108.140 108.800 -0.606 0.000 2.450 75 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.220 75 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.220 75 G C 1.217 175.999 174.900 -0.197 0.000 1.130 75 G CA 0.795 45.641 45.100 -0.423 0.000 0.760 75 G HN 0.444 nan 8.290 nan 0.000 0.557 76 A N -0.819 121.878 122.820 -0.204 0.000 2.259 76 A HA 0.416 4.735 4.320 -0.001 0.000 0.208 76 A C 0.526 178.185 177.584 0.124 0.000 1.201 76 A CA -0.059 51.969 52.037 -0.016 0.000 0.824 76 A CB -0.510 18.425 19.000 -0.109 0.000 0.838 76 A HN 0.570 nan 8.150 nan 0.000 0.485 77 Y N -2.812 117.398 120.300 -0.150 0.000 3.305 77 Y HA -0.268 4.282 4.550 0.000 0.000 0.209 77 Y C 0.477 176.508 175.900 0.218 0.000 1.354 77 Y CA 0.635 58.814 58.100 0.132 0.000 1.392 77 Y CB -2.745 35.763 38.460 0.081 0.000 1.446 77 Y HN 0.595 nan 8.280 nan 0.000 0.553 78 W N -1.404 119.670 121.300 -0.376 0.000 5.271 78 W HA -0.312 4.347 4.660 -0.001 0.000 0.364 78 W C 0.419 176.650 176.519 -0.480 0.000 1.342 78 W CA 1.063 58.033 57.345 -0.626 0.000 0.899 78 W CB -0.862 28.487 29.460 -0.185 0.000 2.450 78 W HN 0.131 nan 8.180 nan 0.000 1.508 79 R N 0.921 121.280 120.500 -0.235 0.000 2.474 79 R HA 0.437 4.777 4.340 -0.001 0.000 0.295 79 R C 0.607 176.899 176.300 -0.013 0.000 0.980 79 R CA -0.857 55.214 56.100 -0.050 0.000 0.934 79 R CB 0.970 31.276 30.300 0.011 0.000 1.101 79 R HN 0.198 nan 8.270 nan 0.000 0.469 80 R N 0.038 120.600 120.500 0.104 0.000 2.265 80 R HA 0.781 5.121 4.340 -0.001 0.000 0.319 80 R C -0.176 176.168 176.300 0.073 0.000 1.006 80 R CA -0.801 55.389 56.100 0.151 0.000 0.880 80 R CB 1.396 31.823 30.300 0.212 0.000 1.077 80 R HN 0.646 nan 8.270 nan 0.000 0.454 81 G N 2.575 111.400 108.800 0.042 0.000 2.703 81 G HA2 0.327 4.287 3.960 -0.001 0.000 0.294 81 G HA3 0.327 4.287 3.960 -0.001 0.000 0.294 81 G C -2.424 172.457 174.900 -0.031 0.000 1.451 81 G CA -1.311 43.792 45.100 0.005 0.000 0.869 81 G HN 0.348 nan 8.290 nan 0.000 0.516 82 P HA -0.138 nan 4.420 nan 0.000 0.216 82 P C 1.882 179.087 177.300 -0.160 0.000 1.153 82 P CA 1.244 64.279 63.100 -0.109 0.000 0.858 82 P CB 0.291 31.921 31.700 -0.117 0.000 0.789 83 V N 0.337 120.161 119.914 -0.150 0.000 2.283 83 V HA -0.180 3.940 4.120 -0.001 0.000 0.243 83 V C 2.749 178.594 176.094 -0.414 0.000 1.039 83 V CA 2.647 64.817 62.300 -0.218 0.000 1.016 83 V CB -2.007 29.736 31.823 -0.134 0.000 0.650 83 V HN 0.160 nan 8.190 nan 0.000 0.449 84 T N 0.364 114.692 114.554 -0.376 0.000 2.635 84 T HA -0.221 4.129 4.350 -0.001 0.000 0.267 84 T C 1.896 176.397 174.700 -0.332 0.000 1.040 84 T CA 1.797 63.620 62.100 -0.461 0.000 1.156 84 T CB -0.323 68.449 68.868 -0.161 0.000 0.863 84 T HN 0.193 nan 8.240 nan 0.000 0.430 85 M N 1.102 120.607 119.600 -0.158 0.000 2.394 85 M HA 0.031 4.510 4.480 -0.001 0.000 0.264 85 M C 2.400 178.666 176.300 -0.056 0.000 1.073 85 M CA 1.092 56.352 55.300 -0.066 0.000 1.111 85 M CB -1.688 30.943 32.600 0.052 0.000 1.401 85 M HN 0.224 nan 8.290 nan 0.000 0.448 86 T N 1.258 115.753 114.554 -0.097 0.000 2.812 86 T HA 0.012 4.362 4.350 -0.001 0.000 0.264 86 T C 2.004 176.664 174.700 -0.067 0.000 1.042 86 T CA 1.484 63.562 62.100 -0.037 0.000 1.140 86 T CB -0.185 68.649 68.868 -0.057 0.000 0.870 86 T HN 0.458 nan 8.240 nan 0.000 0.445 87 A N 1.440 124.148 122.820 -0.186 0.000 1.883 87 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 87 A C 2.280 179.819 177.584 -0.076 0.000 1.186 87 A CA 1.293 53.241 52.037 -0.150 0.000 0.624 87 A CB -0.842 17.958 19.000 -0.334 0.000 0.822 87 A HN 0.513 nan 8.150 nan 0.000 0.444 88 I N -0.313 120.178 120.570 -0.132 0.000 2.286 88 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 88 I C 2.943 179.052 176.117 -0.013 0.000 1.115 88 I CA 1.033 62.251 61.300 -0.136 0.000 1.392 88 I CB -0.380 37.417 38.000 -0.338 0.000 1.065 88 I HN 0.382 nan 8.210 nan 0.000 0.418 89 A N 0.807 123.650 122.820 0.039 0.000 1.933 89 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 89 A C 2.566 180.217 177.584 0.111 0.000 1.175 89 A CA 1.737 53.846 52.037 0.121 0.000 0.628 89 A CB -0.708 18.353 19.000 0.101 0.000 0.814 89 A HN 0.427 nan 8.150 nan 0.000 0.444 90 A N -0.449 122.412 122.820 0.070 0.000 1.877 90 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 90 A C 2.240 179.882 177.584 0.096 0.000 1.186 90 A CA 1.878 53.958 52.037 0.073 0.000 0.620 90 A CB -1.036 17.996 19.000 0.052 0.000 0.822 90 A HN 0.399 nan 8.150 nan 0.000 0.443 91 V N 0.430 120.395 119.914 0.086 0.000 2.287 91 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 91 V C 2.338 178.515 176.094 0.139 0.000 1.053 91 V CA 2.582 64.938 62.300 0.093 0.000 1.027 91 V CB -0.906 30.962 31.823 0.075 0.000 0.646 91 V HN 0.726 nan 8.190 nan 0.000 0.447 92 D N -0.785 119.735 120.400 0.200 0.000 2.123 92 D HA -0.215 4.425 4.640 -0.001 0.000 0.196 92 D C 2.195 178.728 176.300 0.388 0.000 0.992 92 D CA 1.562 55.759 54.000 0.328 0.000 0.833 92 D CB -0.113 40.974 40.800 0.478 0.000 0.954 92 D HN 0.321 nan 8.370 nan 0.000 0.455 93 M N -0.322 119.458 119.600 0.299 0.000 2.175 93 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 93 M C 2.190 178.679 176.300 0.315 0.000 1.063 93 M CA 1.366 56.850 55.300 0.307 0.000 1.119 93 M CB -0.074 32.630 32.600 0.174 0.000 1.377 93 M HN 0.150 nan 8.290 nan 0.000 0.415 94 A N 0.426 123.376 122.820 0.217 0.000 1.877 94 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 94 A C 1.991 179.636 177.584 0.101 0.000 1.186 94 A CA 1.345 53.478 52.037 0.161 0.000 0.620 94 A CB -0.949 18.114 19.000 0.105 0.000 0.822 94 A HN 0.475 nan 8.150 nan 0.000 0.443 95 L N -2.728 118.535 121.223 0.066 0.000 2.083 95 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 95 L C 2.601 179.401 176.870 -0.116 0.000 1.083 95 L CA 1.334 56.138 54.840 -0.060 0.000 0.752 95 L CB -0.552 41.429 42.059 -0.131 0.000 0.899 95 L HN 0.602 nan 8.230 nan 0.000 0.433 96 W N 0.551 121.877 121.300 0.044 0.000 2.402 96 W HA -0.197 4.463 4.660 -0.001 0.000 0.286 96 W C 2.391 178.894 176.519 -0.028 0.000 1.221 96 W CA 1.109 58.464 57.345 0.017 0.000 1.257 96 W CB -0.179 29.314 29.460 0.055 0.000 1.120 96 W HN 0.216 nan 8.180 nan 0.000 0.551 97 D N 0.417 120.920 120.400 0.171 0.000 2.084 97 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 97 D C 1.938 178.173 176.300 -0.108 0.000 0.990 97 D CA 1.703 55.654 54.000 -0.082 0.000 0.826 97 D CB -0.443 40.222 40.800 -0.225 0.000 0.971 97 D HN 0.076 nan 8.370 nan 0.000 0.453 98 I N 0.089 120.610 120.570 -0.081 0.000 2.151 98 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 98 I C 2.490 178.547 176.117 -0.099 0.000 1.080 98 I CA 1.273 62.513 61.300 -0.101 0.000 1.339 98 I CB -0.281 37.672 38.000 -0.080 0.000 1.039 98 I HN 0.057 nan 8.210 nan 0.000 0.409 99 K N 1.239 121.579 120.400 -0.101 0.000 2.026 99 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 99 K C 2.169 178.735 176.600 -0.058 0.000 1.048 99 K CA 1.586 57.809 56.287 -0.108 0.000 0.929 99 K CB -0.175 32.206 32.500 -0.198 0.000 0.713 99 K HN 0.287 nan 8.250 nan 0.000 0.439 100 A N 1.136 123.944 122.820 -0.020 0.000 1.902 100 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 100 A C 1.920 179.456 177.584 -0.081 0.000 1.181 100 A CA 1.751 53.761 52.037 -0.045 0.000 0.623 100 A CB -0.408 18.555 19.000 -0.061 0.000 0.818 100 A HN 0.329 nan 8.150 nan 0.000 0.443 101 K N -0.361 119.981 120.400 -0.098 0.000 2.002 101 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 101 K C 2.308 178.858 176.600 -0.084 0.000 1.048 101 K CA 1.225 57.450 56.287 -0.103 0.000 0.930 101 K CB -0.388 32.030 32.500 -0.137 0.000 0.714 101 K HN 0.422 nan 8.250 nan 0.000 0.438 102 A N 1.237 124.008 122.820 -0.082 0.000 1.986 102 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 102 A C 2.194 179.741 177.584 -0.061 0.000 1.171 102 A CA 1.991 53.986 52.037 -0.070 0.000 0.640 102 A CB -0.571 18.386 19.000 -0.073 0.000 0.811 102 A HN 0.382 nan 8.150 nan 0.000 0.451 103 A N -1.882 120.900 122.820 -0.063 0.000 2.218 103 A HA 0.417 4.737 4.320 -0.001 0.000 0.209 103 A C 1.789 179.338 177.584 -0.060 0.000 1.168 103 A CA 1.147 53.149 52.037 -0.058 0.000 0.804 103 A CB -0.881 18.085 19.000 -0.057 0.000 0.834 103 A HN 1.908 nan 8.150 nan 0.000 0.482 104 G N -0.336 108.427 108.800 -0.062 0.000 2.221 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.265 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.265 104 G C 0.032 174.893 174.900 -0.066 0.000 1.041 104 G CA 0.842 45.908 45.100 -0.057 0.000 0.807 104 G HN 1.172 nan 8.290 nan 0.000 0.502 105 M N -2.140 117.406 119.600 -0.090 0.000 2.575 105 M HA 0.729 5.208 4.480 -0.001 0.000 0.284 105 M C -2.969 173.232 176.300 -0.165 0.000 1.253 105 M CA -2.661 52.563 55.300 -0.127 0.000 0.861 105 M CB 2.270 34.778 32.600 -0.153 0.000 1.733 105 M HN -0.096 nan 8.290 nan 0.000 0.462 106 P HA 0.044 nan 4.420 nan 0.000 0.271 106 P C 0.546 177.599 177.300 -0.412 0.000 1.218 106 P CA -0.380 62.585 63.100 -0.225 0.000 0.780 106 P CB 1.068 32.743 31.700 -0.041 0.000 0.901 107 L N 4.211 125.095 121.223 -0.566 0.000 2.051 107 L HA -0.253 4.086 4.340 -0.001 0.000 0.214 107 L C 2.539 179.255 176.870 -0.256 0.000 1.076 107 L CA 2.116 56.699 54.840 -0.429 0.000 0.758 107 L CB -1.979 39.802 42.059 -0.462 0.000 0.890 107 L HN 0.485 nan 8.230 nan 0.000 0.433 108 Y N -1.749 118.498 120.300 -0.089 0.000 2.333 108 Y HA -0.167 4.383 4.550 -0.001 0.000 0.290 108 Y C 2.202 178.097 175.900 -0.008 0.000 1.144 108 Y CA 1.288 59.437 58.100 0.083 0.000 1.228 108 Y CB -1.028 37.604 38.460 0.286 0.000 0.985 108 Y HN 0.263 nan 8.280 nan 0.000 0.542 109 Q N 0.323 119.755 119.800 -0.613 0.000 2.123 109 Q HA -0.080 4.259 4.340 -0.001 0.000 0.199 109 Q C 2.283 178.147 176.000 -0.228 0.000 0.966 109 Q CA 1.144 56.693 55.803 -0.423 0.000 0.845 109 Q CB -0.402 28.035 28.738 -0.501 0.000 0.907 109 Q HN 0.573 nan 8.270 nan 0.000 0.439 110 L N 0.480 121.569 121.223 -0.223 0.000 2.141 110 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 110 L C 1.981 178.712 176.870 -0.231 0.000 1.094 110 L CA 1.252 56.008 54.840 -0.141 0.000 0.763 110 L CB -0.332 41.706 42.059 -0.036 0.000 0.908 110 L HN 0.129 nan 8.230 nan 0.000 0.437 111 L N -1.454 119.524 121.223 -0.408 0.000 2.395 111 L HA 0.178 4.518 4.340 -0.001 0.000 0.218 111 L C 1.478 177.786 176.870 -0.936 0.000 1.130 111 L CA 0.782 55.125 54.840 -0.829 0.000 0.826 111 L CB -0.413 40.965 42.059 -1.135 0.000 0.941 111 L HN 0.504 nan 8.230 nan 0.000 0.451 112 G N -1.370 107.172 108.800 -0.430 0.000 2.870 112 G HA2 0.189 4.148 3.960 -0.001 0.000 0.216 112 G HA3 0.189 4.148 3.960 -0.001 0.000 0.216 112 G C 0.457 175.433 174.900 0.126 0.000 0.973 112 G CA -0.322 44.693 45.100 -0.141 0.000 0.807 112 G HN 0.629 nan 8.290 nan 0.000 0.573 113 G N -0.348 108.539 108.800 0.144 0.000 2.710 113 G HA2 0.155 4.115 3.960 -0.001 0.000 0.668 113 G HA3 0.155 4.115 3.960 -0.001 0.000 0.668 113 G C -0.267 174.890 174.900 0.429 0.000 1.320 113 G CA 0.071 45.338 45.100 0.278 0.000 0.860 113 G HN 0.883 nan 8.290 nan 0.000 0.538 114 K N -0.115 120.505 120.400 0.367 0.000 2.368 114 K HA 0.530 4.849 4.320 -0.001 0.000 0.282 114 K C 0.997 177.641 176.600 0.073 0.000 1.035 114 K CA 0.348 56.726 56.287 0.151 0.000 0.973 114 K CB 0.348 32.878 32.500 0.050 0.000 0.957 114 K HN 0.388 nan 8.250 nan 0.000 0.474 115 S N 3.590 119.285 115.700 -0.008 0.000 2.506 115 S HA 0.082 4.552 4.470 -0.001 0.000 0.219 115 S C -0.392 174.166 174.600 -0.070 0.000 1.031 115 S CA -0.247 57.921 58.200 -0.052 0.000 0.911 115 S CB 0.243 63.361 63.200 -0.137 0.000 0.812 115 S HN 0.754 nan 8.310 nan 0.000 0.497 116 R N 0.052 120.488 120.500 -0.106 0.000 2.680 116 R HA 0.545 4.885 4.340 -0.001 0.000 0.269 116 R C -0.422 175.791 176.300 -0.145 0.000 1.026 116 R CA -0.637 55.396 56.100 -0.112 0.000 0.889 116 R CB 0.902 31.124 30.300 -0.130 0.000 1.241 116 R HN -0.226 nan 8.270 nan 0.000 0.463 117 E N 0.797 120.923 120.200 -0.122 0.000 2.072 117 E HA -0.018 4.332 4.350 -0.001 0.000 0.190 117 E C -0.088 176.419 176.600 -0.154 0.000 0.982 117 E CA 1.417 57.737 56.400 -0.132 0.000 0.803 117 E CB 0.312 29.949 29.700 -0.105 0.000 0.755 117 E HN 0.543 nan 8.360 nan 0.000 0.453 118 R N -1.215 119.197 120.500 -0.148 0.000 2.808 118 R HA 0.562 4.902 4.340 -0.001 0.000 0.272 118 R C -1.015 175.230 176.300 -0.091 0.000 0.995 118 R CA -0.934 55.094 56.100 -0.120 0.000 0.917 118 R CB 1.463 31.671 30.300 -0.154 0.000 1.217 118 R HN -0.079 nan 8.270 nan 0.000 0.471 119 V N -0.197 119.688 119.914 -0.050 0.000 2.347 119 V HA 0.409 4.529 4.120 -0.001 0.000 0.280 119 V C 0.331 176.514 176.094 0.148 0.000 1.021 119 V CA -0.946 61.273 62.300 -0.134 0.000 0.847 119 V CB 1.246 32.889 31.823 -0.299 0.000 0.990 119 V HN 0.918 nan 8.190 nan 0.000 0.444 120 M N 5.237 125.014 119.600 0.294 0.000 2.249 120 M HA 0.292 4.772 4.480 -0.001 0.000 0.340 120 M C 0.112 176.458 176.300 0.077 0.000 1.166 120 M CA 1.069 56.374 55.300 0.007 0.000 1.115 120 M CB 0.547 33.215 32.600 0.113 0.000 1.606 120 M HN 0.962 nan 8.290 nan 0.000 0.448 121 T N 3.574 118.059 114.554 -0.115 0.000 2.910 121 T HA 0.684 5.034 4.350 -0.001 0.000 0.287 121 T C -1.677 173.088 174.700 0.109 0.000 1.050 121 T CA -0.380 61.739 62.100 0.032 0.000 1.011 121 T CB 1.290 70.178 68.868 0.034 0.000 1.195 121 T HN 0.598 nan 8.240 nan 0.000 0.540 122 Y N -0.883 119.443 120.300 0.044 0.000 2.492 122 Y HA 0.851 5.401 4.550 -0.001 0.000 0.346 122 Y C -0.769 175.042 175.900 -0.149 0.000 0.997 122 Y CA -1.722 56.317 58.100 -0.102 0.000 1.025 122 Y CB 0.745 38.993 38.460 -0.353 0.000 1.263 122 Y HN 0.749 nan 8.280 nan 0.000 0.454 123 A N 2.010 124.647 122.820 -0.306 0.000 2.294 123 A HA 0.637 4.957 4.320 -0.001 0.000 0.330 123 A C -1.480 175.900 177.584 -0.341 0.000 1.133 123 A CA -0.851 50.777 52.037 -0.682 0.000 0.836 123 A CB 0.283 18.240 19.000 -1.739 0.000 1.190 123 A HN 0.881 nan 8.150 nan 0.000 0.492 124 H N -0.512 118.264 119.070 -0.490 0.000 2.668 124 H HA 0.399 4.955 4.556 -0.001 0.000 0.303 124 H C -0.709 174.435 175.328 -0.305 0.000 1.074 124 H CA -0.359 55.536 56.048 -0.254 0.000 1.406 124 H CB 0.779 30.455 29.762 -0.143 0.000 1.442 124 H HN 0.528 nan 8.280 nan 0.000 0.482 125 C N 4.160 123.390 119.300 -0.116 0.000 2.437 125 C HA 0.420 4.879 4.460 -0.001 0.000 0.307 125 C C 0.266 175.273 174.990 0.028 0.000 1.093 125 C CA -0.837 58.161 59.018 -0.034 0.000 1.463 125 C CB -1.063 26.640 27.740 -0.061 0.000 1.926 125 C HN 0.942 nan 8.230 nan 0.000 0.420 126 T N 0.138 114.731 114.554 0.064 0.000 2.930 126 T HA 0.956 5.305 4.350 -0.001 0.000 0.290 126 T C -0.174 174.566 174.700 0.067 0.000 1.052 126 T CA -0.323 61.820 62.100 0.073 0.000 1.017 126 T CB 2.256 71.175 68.868 0.085 0.000 1.137 126 T HN 0.958 nan 8.240 nan 0.000 0.511 127 G N -0.460 108.377 108.800 0.062 0.000 2.576 127 G HA2 0.397 4.357 3.960 -0.001 0.000 0.290 127 G HA3 0.397 4.357 3.960 -0.001 0.000 0.290 127 G C -0.157 174.769 174.900 0.043 0.000 1.442 127 G CA -0.475 44.655 45.100 0.050 0.000 0.792 127 G HN 0.793 nan 8.290 nan 0.000 0.491 128 Q N -1.144 118.673 119.800 0.029 0.000 2.187 128 Q HA 0.105 4.445 4.340 -0.001 0.000 0.199 128 Q C 1.273 177.283 176.000 0.016 0.000 0.957 128 Q CA 1.606 57.418 55.803 0.015 0.000 0.857 128 Q CB 0.119 28.860 28.738 0.004 0.000 0.929 128 Q HN 0.736 nan 8.270 nan 0.000 0.453 129 T N -4.147 110.425 114.554 0.029 0.000 2.916 129 T HA 0.365 4.715 4.350 -0.001 0.000 0.292 129 T C 1.029 175.764 174.700 0.057 0.000 1.064 129 T CA -0.790 61.333 62.100 0.040 0.000 1.011 129 T CB 0.814 69.696 68.868 0.024 0.000 1.152 129 T HN 0.109 nan 8.240 nan 0.000 0.510 130 I N 0.365 120.978 120.570 0.071 0.000 2.248 130 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 130 I C 2.696 178.828 176.117 0.025 0.000 1.107 130 I CA 1.747 63.064 61.300 0.028 0.000 1.373 130 I CB -0.266 37.720 38.000 -0.024 0.000 1.055 130 I HN 0.785 nan 8.210 nan 0.000 0.418 131 E N 1.326 121.541 120.200 0.025 0.000 2.072 131 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 131 E C 1.702 178.327 176.600 0.042 0.000 0.985 131 E CA 1.579 57.994 56.400 0.025 0.000 0.801 131 E CB -0.145 29.563 29.700 0.014 0.000 0.750 131 E HN 0.377 nan 8.360 nan 0.000 0.452 132 D N -0.128 120.296 120.400 0.040 0.000 2.104 132 D HA -0.200 4.440 4.640 -0.001 0.000 0.194 132 D C 2.108 178.445 176.300 0.062 0.000 0.994 132 D CA 1.441 55.468 54.000 0.045 0.000 0.830 132 D CB -0.886 39.936 40.800 0.037 0.000 0.959 132 D HN 0.328 nan 8.370 nan 0.000 0.452 133 C N 1.094 120.432 119.300 0.063 0.000 2.398 133 C HA -0.150 4.309 4.460 -0.001 0.000 0.276 133 C C 2.895 177.946 174.990 0.101 0.000 1.222 133 C CA 0.543 59.604 59.018 0.072 0.000 1.746 133 C CB -1.304 26.471 27.740 0.058 0.000 2.039 133 C HN 0.310 nan 8.230 nan 0.000 0.470 134 L N 0.739 122.041 121.223 0.131 0.000 2.191 134 L HA -0.008 4.331 4.340 -0.001 0.000 0.212 134 L C 2.800 179.828 176.870 0.264 0.000 1.103 134 L CA 1.506 56.499 54.840 0.256 0.000 0.769 134 L CB -1.116 41.062 42.059 0.198 0.000 0.908 134 L HN 0.626 nan 8.230 nan 0.000 0.438 135 G N -0.571 108.319 108.800 0.150 0.000 2.404 135 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 135 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 135 G C 1.470 176.435 174.900 0.108 0.000 1.174 135 G CA 0.166 45.339 45.100 0.121 0.000 0.780 135 G HN 0.218 nan 8.290 nan 0.000 0.537 136 E N 0.480 120.739 120.200 0.097 0.000 2.085 136 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 136 E C 2.879 179.570 176.600 0.152 0.000 0.994 136 E CA 0.769 57.240 56.400 0.118 0.000 0.801 136 E CB -0.605 29.182 29.700 0.145 0.000 0.743 136 E HN 0.286 nan 8.360 nan 0.000 0.453 137 V N 1.643 121.591 119.914 0.057 0.000 2.332 137 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 137 V C 2.465 178.463 176.094 -0.161 0.000 1.055 137 V CA 1.812 64.023 62.300 -0.149 0.000 1.038 137 V CB -0.927 30.632 31.823 -0.440 0.000 0.651 137 V HN 0.253 nan 8.190 nan 0.000 0.450 138 A N 1.475 124.339 122.820 0.073 0.000 1.865 138 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 138 A C 2.352 179.994 177.584 0.097 0.000 1.191 138 A CA 2.355 54.521 52.037 0.215 0.000 0.623 138 A CB -0.545 18.635 19.000 0.301 0.000 0.826 138 A HN 0.707 nan 8.150 nan 0.000 0.444 139 R N -1.830 118.691 120.500 0.034 0.000 2.075 139 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 139 R C 2.041 178.312 176.300 -0.048 0.000 1.126 139 R CA 1.487 57.564 56.100 -0.039 0.000 0.963 139 R CB -0.864 29.358 30.300 -0.131 0.000 0.858 139 R HN 0.592 nan 8.270 nan 0.000 0.435 140 H N 1.040 120.122 119.070 0.020 0.000 2.387 140 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 140 H C 2.310 177.739 175.328 0.169 0.000 1.090 140 H CA 1.944 58.030 56.048 0.063 0.000 1.332 140 H CB 0.063 29.734 29.762 -0.152 0.000 1.386 140 H HN 0.291 nan 8.280 nan 0.000 0.516 141 V N -0.405 119.602 119.914 0.154 0.000 2.809 141 V HA -0.083 4.037 4.120 -0.001 0.000 0.256 141 V C 1.926 178.094 176.094 0.123 0.000 1.080 141 V CA 1.264 63.632 62.300 0.113 0.000 1.102 141 V CB -0.095 31.732 31.823 0.006 0.000 0.705 141 V HN 0.113 nan 8.190 nan 0.000 0.475 142 E N 1.237 121.507 120.200 0.115 0.000 2.107 142 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 142 E C 2.112 178.773 176.600 0.102 0.000 0.982 142 E CA 1.183 57.638 56.400 0.091 0.000 0.809 142 E CB -0.352 29.387 29.700 0.066 0.000 0.756 142 E HN 0.617 nan 8.360 nan 0.000 0.459 143 L N -0.355 120.963 121.223 0.159 0.000 2.549 143 L HA 0.003 4.343 4.340 -0.001 0.000 0.229 143 L C 1.464 178.398 176.870 0.108 0.000 1.158 143 L CA 0.743 55.691 54.840 0.180 0.000 0.842 143 L CB -0.312 41.944 42.059 0.328 0.000 0.952 143 L HN 0.292 nan 8.230 nan 0.000 0.452 144 G N -1.931 106.928 108.800 0.099 0.000 2.179 144 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 144 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 144 G C 0.066 174.959 174.900 -0.012 0.000 0.990 144 G CA -0.585 44.520 45.100 0.009 0.000 0.646 144 G HN 0.221 nan 8.290 nan 0.000 0.517 145 Y N 1.267 121.612 120.300 0.075 0.000 2.620 145 Y HA 0.318 4.868 4.550 -0.001 0.000 0.330 145 Y C 1.968 177.845 175.900 -0.038 0.000 1.186 145 Y CA 0.220 58.335 58.100 0.025 0.000 1.467 145 Y CB 0.572 39.066 38.460 0.056 0.000 1.262 145 Y HN 0.022 nan 8.280 nan 0.000 0.550 146 R N 2.033 122.569 120.500 0.061 0.000 2.334 146 R HA 0.412 4.752 4.340 -0.001 0.000 0.216 146 R C -0.227 176.056 176.300 -0.029 0.000 0.905 146 R CA 0.229 56.328 56.100 -0.002 0.000 1.064 146 R CB 0.196 30.500 30.300 0.005 0.000 1.046 146 R HN 0.556 nan 8.270 nan 0.000 0.508 147 A N 0.595 123.415 122.820 0.000 0.000 2.549 147 A HA 0.614 4.933 4.320 -0.001 0.000 0.297 147 A C -0.828 176.685 177.584 -0.120 0.000 1.061 147 A CA -0.661 51.319 52.037 -0.095 0.000 0.690 147 A CB 1.858 20.718 19.000 -0.233 0.000 1.287 147 A HN -0.023 nan 8.150 nan 0.000 0.402 148 V N -1.011 118.775 119.914 -0.214 0.000 2.971 148 V HA 0.787 4.907 4.120 -0.001 0.000 0.309 148 V C -0.493 175.433 176.094 -0.280 0.000 1.130 148 V CA -0.950 61.210 62.300 -0.233 0.000 0.964 148 V CB 1.797 33.477 31.823 -0.237 0.000 1.029 148 V HN 1.067 nan 8.190 nan 0.000 0.427 149 R N 2.474 122.817 120.500 -0.262 0.000 2.229 149 R HA 0.733 5.073 4.340 -0.001 0.000 0.328 149 R C -0.732 175.491 176.300 -0.128 0.000 1.009 149 R CA -0.336 55.597 56.100 -0.279 0.000 0.864 149 R CB 1.621 31.696 30.300 -0.376 0.000 1.085 149 R HN 1.112 nan 8.270 nan 0.000 0.453 150 V N 2.141 122.071 119.914 0.027 0.000 2.435 150 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 150 V C -0.890 175.354 176.094 0.251 0.000 1.030 150 V CA -0.789 61.578 62.300 0.112 0.000 0.881 150 V CB 1.798 33.699 31.823 0.131 0.000 0.983 150 V HN 0.671 nan 8.190 nan 0.000 0.445 151 Q N 3.142 123.044 119.800 0.169 0.000 2.379 151 Q HA 0.768 5.108 4.340 -0.001 0.000 0.278 151 Q C -0.703 175.385 176.000 0.146 0.000 1.068 151 Q CA -0.341 55.594 55.803 0.220 0.000 0.816 151 Q CB 2.406 31.251 28.738 0.178 0.000 1.387 151 Q HN 1.217 nan 8.270 nan 0.000 0.413 152 S N -0.923 114.876 115.700 0.164 0.000 2.596 152 S HA 0.804 5.274 4.470 -0.001 0.000 0.270 152 S C -0.279 174.396 174.600 0.125 0.000 1.155 152 S CA -0.332 57.944 58.200 0.127 0.000 0.827 152 S CB 1.615 64.894 63.200 0.131 0.000 1.130 152 S HN 0.706 nan 8.310 nan 0.000 0.467 153 G N 0.104 108.936 108.800 0.053 0.000 2.569 153 G HA2 0.509 4.469 3.960 -0.001 0.000 0.249 153 G HA3 0.509 4.469 3.960 -0.001 0.000 0.249 153 G C -0.790 174.010 174.900 -0.168 0.000 1.216 153 G CA -0.553 44.534 45.100 -0.021 0.000 0.845 153 G HN 1.010 nan 8.290 nan 0.000 0.568 154 V N 3.452 123.242 119.914 -0.207 0.000 2.311 154 V HA 0.210 4.330 4.120 -0.001 0.000 0.275 154 V C -1.833 174.079 176.094 -0.303 0.000 1.022 154 V CA -1.271 60.774 62.300 -0.426 0.000 0.830 154 V CB 1.293 33.040 31.823 -0.127 0.000 1.012 154 V HN 0.593 nan 8.190 nan 0.000 0.452 155 P HA 0.311 nan 4.420 nan 0.000 0.260 155 P C 0.536 177.769 177.300 -0.110 0.000 1.172 155 P CA 1.543 64.538 63.100 -0.174 0.000 0.760 155 P CB 0.167 31.783 31.700 -0.141 0.000 0.773 186 T N 3.231 117.825 114.554 0.067 0.000 2.708 186 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 186 T C 1.668 176.459 174.700 0.151 0.000 1.037 186 T CA 1.882 64.055 62.100 0.121 0.000 1.146 186 T CB -0.376 68.542 68.868 0.084 0.000 0.865 186 T HN 0.681 nan 8.240 nan 0.000 0.435 187 E N 1.425 121.678 120.200 0.089 0.000 2.085 187 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 187 E C 2.113 178.755 176.600 0.070 0.000 0.994 187 E CA 1.431 57.871 56.400 0.067 0.000 0.801 187 E CB -0.117 29.607 29.700 0.039 0.000 0.743 187 E HN 0.410 nan 8.360 nan 0.000 0.453 188 K N -0.961 119.485 120.400 0.077 0.000 2.057 188 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 188 K C 2.235 178.905 176.600 0.117 0.000 1.050 188 K CA 1.312 57.640 56.287 0.069 0.000 0.935 188 K CB -0.425 32.100 32.500 0.041 0.000 0.715 188 K HN 0.212 nan 8.250 nan 0.000 0.439 189 Y N 2.111 122.435 120.300 0.040 0.000 2.114 189 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 189 Y C 1.820 177.769 175.900 0.082 0.000 1.143 189 Y CA 1.366 59.510 58.100 0.073 0.000 1.135 189 Y CB -0.476 38.025 38.460 0.069 0.000 0.980 189 Y HN -0.087 nan 8.280 nan 0.000 0.499 190 L N 0.392 121.569 121.223 -0.077 0.000 2.079 190 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 190 L C 2.076 178.859 176.870 -0.145 0.000 1.081 190 L CA 1.547 56.286 54.840 -0.169 0.000 0.752 190 L CB -0.626 41.434 42.059 0.001 0.000 0.896 190 L HN 0.338 nan 8.230 nan 0.000 0.433 191 N N -1.285 117.377 118.700 -0.064 0.000 2.333 191 N HA -0.154 4.585 4.740 -0.001 0.000 0.178 191 N C 1.803 177.274 175.510 -0.065 0.000 1.018 191 N CA 0.909 53.932 53.050 -0.044 0.000 0.882 191 N CB -0.097 38.389 38.487 -0.003 0.000 0.984 191 N HN 0.418 nan 8.380 nan 0.000 0.434 192 H N 0.983 119.952 119.070 -0.169 0.000 2.372 192 H HA 0.239 4.794 4.556 -0.001 0.000 0.301 192 H C 1.893 177.027 175.328 -0.323 0.000 1.065 192 H CA 1.419 57.352 56.048 -0.191 0.000 1.364 192 H CB -0.083 29.607 29.762 -0.120 0.000 1.406 192 H HN 0.124 nan 8.280 nan 0.000 0.521 193 A N 1.242 123.776 122.820 -0.477 0.000 1.903 193 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 193 A C -0.013 177.072 177.584 -0.831 0.000 1.191 193 A CA 2.038 53.641 52.037 -0.724 0.000 0.638 193 A CB -1.578 17.016 19.000 -0.676 0.000 0.823 193 A HN 0.465 nan 8.150 nan 0.000 0.451 194 P HA -0.147 nan 4.420 nan 0.000 0.216 194 P C 1.178 178.216 177.300 -0.438 0.000 1.150 194 P CA 1.563 64.562 63.100 -0.169 0.000 0.837 194 P CB -0.067 31.648 31.700 0.025 0.000 0.786 195 K N -0.898 119.218 120.400 -0.473 0.000 2.097 195 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 195 K C 1.964 178.225 176.600 -0.566 0.000 1.049 195 K CA 1.040 57.054 56.287 -0.455 0.000 0.933 195 K CB -0.903 31.351 32.500 -0.410 0.000 0.717 195 K HN 0.085 nan 8.250 nan 0.000 0.442 196 L N 0.757 121.501 121.223 -0.798 0.000 2.017 196 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 196 L C 1.888 178.394 176.870 -0.606 0.000 1.073 196 L CA 1.783 56.194 54.840 -0.716 0.000 0.745 196 L CB -0.553 40.980 42.059 -0.877 0.000 0.894 196 L HN -0.009 nan 8.230 nan 0.000 0.432 197 F N 0.293 119.970 119.950 -0.455 0.000 2.186 197 F HA -0.014 4.513 4.527 -0.001 0.000 0.299 197 F C 2.599 177.972 175.800 -0.712 0.000 1.090 197 F CA 0.882 58.579 58.000 -0.505 0.000 1.307 197 F CB -1.777 36.922 39.000 -0.501 0.000 1.019 197 F HN 0.205 nan 8.300 nan 0.000 0.489 198 A N 0.352 122.628 122.820 -0.907 0.000 1.902 198 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 198 A C 2.491 179.927 177.584 -0.246 0.000 1.181 198 A CA 1.986 53.627 52.037 -0.659 0.000 0.623 198 A CB -1.319 17.419 19.000 -0.438 0.000 0.818 198 A HN 0.306 nan 8.150 nan 0.000 0.443 199 A N -0.016 122.663 122.820 -0.234 0.000 1.877 199 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 199 A C 2.375 179.934 177.584 -0.041 0.000 1.186 199 A CA 2.409 54.370 52.037 -0.128 0.000 0.620 199 A CB -1.362 17.555 19.000 -0.137 0.000 0.822 199 A HN 1.218 nan 8.150 nan 0.000 0.443 200 V N -2.516 117.404 119.914 0.010 0.000 2.407 200 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 200 V C 2.255 178.483 176.094 0.223 0.000 1.055 200 V CA 2.041 64.463 62.300 0.204 0.000 1.049 200 V CB -0.924 31.013 31.823 0.191 0.000 0.662 200 V HN 0.420 nan 8.190 nan 0.000 0.455 201 R N 0.375 120.942 120.500 0.111 0.000 2.090 201 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 201 R C 2.408 178.754 176.300 0.077 0.000 1.110 201 R CA 1.666 57.844 56.100 0.130 0.000 0.973 201 R CB -0.765 29.631 30.300 0.160 0.000 0.869 201 R HN 0.804 nan 8.270 nan 0.000 0.440 202 E N 0.817 121.030 120.200 0.021 0.000 2.077 202 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 202 E C 2.001 178.551 176.600 -0.083 0.000 0.989 202 E CA 1.025 57.413 56.400 -0.019 0.000 0.800 202 E CB 0.076 29.752 29.700 -0.039 0.000 0.746 202 E HN 0.155 nan 8.360 nan 0.000 0.452 203 R N -1.194 119.207 120.500 -0.164 0.000 2.127 203 R HA -0.025 4.314 4.340 -0.001 0.000 0.217 203 R C 1.229 177.181 176.300 -0.580 0.000 1.074 203 R CA 0.903 56.746 56.100 -0.429 0.000 0.991 203 R CB 0.095 29.988 30.300 -0.678 0.000 0.895 203 R HN 0.124 nan 8.270 nan 0.000 0.450 204 F N -0.435 119.520 119.950 0.010 0.000 2.706 204 F HA 0.423 4.950 4.527 -0.001 0.000 0.308 204 F C 0.945 176.754 175.800 0.015 0.000 1.095 204 F CA 0.438 58.446 58.000 0.013 0.000 1.244 204 F CB 1.115 40.123 39.000 0.013 0.000 1.063 204 F HN 0.225 nan 8.300 nan 0.000 0.582 205 G N 0.726 109.620 108.800 0.156 0.000 2.757 205 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.638 205 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.638 205 G C -0.082 174.891 174.900 0.122 0.000 1.344 205 G CA -0.207 44.961 45.100 0.114 0.000 0.855 205 G HN 0.120 nan 8.290 nan 0.000 0.537 206 D N -0.153 120.306 120.400 0.098 0.000 2.349 206 D HA 0.053 4.693 4.640 -0.001 0.000 0.215 206 D C 1.518 177.852 176.300 0.056 0.000 1.016 206 D CA 0.735 54.798 54.000 0.105 0.000 0.870 206 D CB 0.103 40.973 40.800 0.116 0.000 0.917 206 D HN 0.420 nan 8.370 nan 0.000 0.524 207 D N 0.722 121.134 120.400 0.020 0.000 2.149 207 D HA -0.059 4.580 4.640 -0.001 0.000 0.201 207 D C 1.173 177.375 176.300 -0.163 0.000 0.972 207 D CA 0.087 54.056 54.000 -0.050 0.000 0.835 207 D CB 0.054 40.832 40.800 -0.037 0.000 0.966 207 D HN 0.164 nan 8.370 nan 0.000 0.476 208 L N 2.593 123.755 121.223 -0.101 0.000 2.490 208 L HA -0.035 4.304 4.340 -0.001 0.000 0.274 208 L C -0.115 176.660 176.870 -0.157 0.000 1.201 208 L CA 0.208 54.953 54.840 -0.159 0.000 0.869 208 L CB 0.328 42.341 42.059 -0.078 0.000 1.123 208 L HN 0.035 nan 8.230 nan 0.000 0.484 209 H N 4.711 123.740 119.070 -0.069 0.000 2.668 209 H HA 0.370 4.926 4.556 -0.001 0.000 0.303 209 H C -0.408 174.807 175.328 -0.188 0.000 1.074 209 H CA -0.268 55.716 56.048 -0.106 0.000 1.406 209 H CB 1.297 30.885 29.762 -0.291 0.000 1.442 209 H HN 0.501 nan 8.280 nan 0.000 0.482 210 V N 5.602 125.512 119.914 -0.006 0.000 2.487 210 V HA 0.424 4.543 4.120 -0.001 0.000 0.298 210 V C -1.218 174.773 176.094 -0.172 0.000 1.028 210 V CA -0.705 61.535 62.300 -0.101 0.000 0.860 210 V CB 1.094 32.908 31.823 -0.015 0.000 0.991 210 V HN 0.364 nan 8.190 nan 0.000 0.427 211 L N 5.575 126.608 121.223 -0.317 0.000 2.334 211 L HA 0.760 5.099 4.340 -0.001 0.000 0.270 211 L C -0.399 176.424 176.870 -0.078 0.000 1.018 211 L CA -0.416 54.179 54.840 -0.409 0.000 0.811 211 L CB 1.543 42.969 42.059 -1.055 0.000 1.271 211 L HN 0.956 nan 8.230 nan 0.000 0.443 212 H N -0.371 118.687 119.070 -0.021 0.000 2.954 212 H HA 0.445 5.001 4.556 -0.001 0.000 0.361 212 H C -1.824 173.597 175.328 0.155 0.000 1.122 212 H CA -0.647 55.469 56.048 0.114 0.000 1.217 212 H CB 1.554 31.441 29.762 0.208 0.000 1.776 212 H HN 0.558 nan 8.280 nan 0.000 0.533 213 D N 3.562 123.636 120.400 -0.544 0.000 2.303 213 D HA 0.129 4.769 4.640 -0.001 0.000 0.236 213 D C 0.769 176.708 176.300 -0.602 0.000 1.068 213 D CA -0.317 53.390 54.000 -0.487 0.000 0.830 213 D CB 1.789 42.259 40.800 -0.551 0.000 1.109 213 D HN 0.394 nan 8.370 nan 0.000 0.496 214 V N 2.763 122.526 119.914 -0.252 0.000 3.649 214 V HA 0.132 4.252 4.120 -0.001 0.000 0.275 214 V C 0.134 176.171 176.094 -0.094 0.000 1.281 214 V CA 0.558 62.843 62.300 -0.025 0.000 1.143 214 V CB -1.330 30.613 31.823 0.199 0.000 0.892 214 V HN 0.779 nan 8.190 nan 0.000 0.441 215 H N 2.247 121.230 119.070 -0.144 0.000 2.655 215 H HA -0.198 4.357 4.556 -0.001 0.000 0.313 215 H C 0.816 175.786 175.328 -0.596 0.000 1.141 215 H CA 0.990 56.891 56.048 -0.245 0.000 1.138 215 H CB -2.357 27.223 29.762 -0.305 0.000 1.446 215 H HN 1.133 nan 8.280 nan 0.000 0.415 216 H N -1.332 117.730 119.070 -0.014 0.000 2.529 216 H HA -0.235 4.321 4.556 -0.001 0.000 0.319 216 H C 0.718 176.046 175.328 -0.000 0.000 1.072 216 H CA 1.160 57.203 56.048 -0.008 0.000 1.126 216 H CB -0.962 28.793 29.762 -0.011 0.000 1.474 216 H HN 0.578 nan 8.280 nan 0.000 0.406 217 R N -0.357 120.063 120.500 -0.133 0.000 2.297 217 R HA 0.212 4.552 4.340 -0.001 0.000 0.197 217 R C 0.454 176.740 176.300 -0.023 0.000 0.943 217 R CA -0.099 55.925 56.100 -0.127 0.000 1.038 217 R CB 0.371 30.531 30.300 -0.232 0.000 0.957 217 R HN 0.157 nan 8.270 nan 0.000 0.484 218 L N 0.164 121.406 121.223 0.032 0.000 2.332 218 L HA 0.296 4.635 4.340 -0.001 0.000 0.269 218 L C 0.879 177.781 176.870 0.053 0.000 1.016 218 L CA -0.518 54.360 54.840 0.065 0.000 0.809 218 L CB 1.376 43.501 42.059 0.110 0.000 1.280 218 L HN -0.012 nan 8.230 nan 0.000 0.447 219 T N -2.207 112.372 114.554 0.042 0.000 2.902 219 T HA 0.422 4.771 4.350 -0.001 0.000 0.280 219 T C -2.055 172.655 174.700 0.015 0.000 0.992 219 T CA -1.718 60.397 62.100 0.024 0.000 1.015 219 T CB 1.292 70.168 68.868 0.014 0.000 1.044 219 T HN 0.371 nan 8.240 nan 0.000 0.520 220 P HA -0.087 nan 4.420 nan 0.000 0.215 220 P C 1.509 178.790 177.300 -0.031 0.000 1.157 220 P CA 0.508 63.595 63.100 -0.021 0.000 0.874 220 P CB -0.061 31.611 31.700 -0.045 0.000 0.790 221 I N -0.360 120.183 120.570 -0.045 0.000 2.493 221 I HA -0.192 3.977 4.170 -0.001 0.000 0.254 221 I C 1.874 177.957 176.117 -0.057 0.000 1.160 221 I CA 1.555 62.805 61.300 -0.083 0.000 1.445 221 I CB -0.699 37.245 38.000 -0.092 0.000 1.086 221 I HN -0.052 nan 8.210 nan 0.000 0.433 222 E N 0.093 120.286 120.200 -0.012 0.000 2.107 222 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 222 E C 2.260 178.886 176.600 0.043 0.000 0.982 222 E CA 1.050 57.462 56.400 0.020 0.000 0.809 222 E CB -0.304 29.427 29.700 0.051 0.000 0.756 222 E HN 0.552 nan 8.360 nan 0.000 0.459 223 A N 1.613 124.461 122.820 0.047 0.000 1.930 223 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 223 A C 2.390 179.999 177.584 0.042 0.000 1.175 223 A CA 1.458 53.536 52.037 0.068 0.000 0.627 223 A CB -0.531 18.505 19.000 0.059 0.000 0.815 223 A HN 0.275 nan 8.150 nan 0.000 0.443 224 A N 0.118 122.942 122.820 0.006 0.000 1.877 224 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 224 A C 2.263 179.845 177.584 -0.003 0.000 1.186 224 A CA 1.837 53.873 52.037 -0.001 0.000 0.620 224 A CB -0.560 18.393 19.000 -0.078 0.000 0.822 224 A HN 0.586 nan 8.150 nan 0.000 0.443 225 R N -0.688 119.796 120.500 -0.026 0.000 2.083 225 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 225 R C 2.073 178.381 176.300 0.014 0.000 1.137 225 R CA 1.910 58.000 56.100 -0.016 0.000 0.951 225 R CB -0.509 29.779 30.300 -0.019 0.000 0.851 225 R HN 0.421 nan 8.270 nan 0.000 0.434 226 L N 0.826 122.069 121.223 0.034 0.000 2.017 226 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 226 L C 2.257 179.160 176.870 0.054 0.000 1.073 226 L CA 2.420 57.290 54.840 0.050 0.000 0.745 226 L CB -1.109 41.005 42.059 0.092 0.000 0.894 226 L HN 0.335 nan 8.230 nan 0.000 0.432 227 G N -0.708 108.123 108.800 0.052 0.000 2.476 227 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 227 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 227 G C 1.703 176.617 174.900 0.024 0.000 1.164 227 G CA 1.071 46.196 45.100 0.041 0.000 0.768 227 G HN 0.436 nan 8.290 nan 0.000 0.560 228 K N 0.520 120.935 120.400 0.025 0.000 2.057 228 K HA 0.067 4.387 4.320 -0.001 0.000 0.207 228 K C 2.942 179.536 176.600 -0.010 0.000 1.049 228 K CA 1.031 57.324 56.287 0.010 0.000 0.931 228 K CB -0.252 32.260 32.500 0.020 0.000 0.714 228 K HN 0.266 nan 8.250 nan 0.000 0.440 229 A N 1.052 123.877 122.820 0.009 0.000 1.972 229 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 229 A C 2.146 179.754 177.584 0.040 0.000 1.169 229 A CA 1.743 53.792 52.037 0.020 0.000 0.635 229 A CB -0.545 18.480 19.000 0.042 0.000 0.810 229 A HN 0.232 nan 8.150 nan 0.000 0.446 230 V N -3.266 116.683 119.914 0.059 0.000 3.647 230 V HA 0.137 4.256 4.120 -0.001 0.000 0.279 230 V C 1.381 177.404 176.094 -0.119 0.000 1.314 230 V CA 1.043 63.411 62.300 0.114 0.000 1.125 230 V CB -0.443 31.436 31.823 0.095 0.000 0.907 230 V HN 0.504 nan 8.190 nan 0.000 0.434 231 E N 1.585 121.695 120.200 -0.149 0.000 2.130 231 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 231 E C -0.444 175.938 176.600 -0.362 0.000 0.998 231 E CA 1.985 58.290 56.400 -0.158 0.000 0.806 231 E CB -0.894 28.756 29.700 -0.084 0.000 0.738 231 E HN 0.599 nan 8.360 nan 0.000 0.459 232 P HA -0.134 nan 4.420 nan 0.000 0.225 232 P C 0.150 176.788 177.300 -1.102 0.000 1.148 232 P CA 1.065 63.668 63.100 -0.828 0.000 0.779 232 P CB 0.022 31.227 31.700 -0.825 0.000 0.780 233 Y N -2.483 117.578 120.300 -0.398 0.000 2.466 233 Y HA 0.111 4.661 4.550 -0.001 0.000 0.272 233 Y C 0.627 176.389 175.900 -0.231 0.000 1.169 233 Y CA -0.615 57.314 58.100 -0.285 0.000 1.285 233 Y CB -1.461 36.946 38.460 -0.089 0.000 1.078 233 Y HN 0.074 nan 8.280 nan 0.000 0.523 234 H N -0.617 118.461 119.070 0.013 0.000 2.499 234 H HA -0.161 4.394 4.556 -0.001 0.000 0.321 234 H C -0.387 174.954 175.328 0.021 0.000 1.026 234 H CA -0.220 55.835 56.048 0.011 0.000 1.077 234 H CB -1.643 28.137 29.762 0.030 0.000 1.612 234 H HN 0.160 nan 8.280 nan 0.000 0.374 235 L N 0.544 121.795 121.223 0.046 0.000 2.461 235 L HA -0.013 4.327 4.340 -0.001 0.000 0.272 235 L C 2.025 178.939 176.870 0.073 0.000 1.197 235 L CA 0.385 55.221 54.840 -0.007 0.000 0.836 235 L CB -0.104 41.869 42.059 -0.143 0.000 1.105 235 L HN 0.352 nan 8.230 nan 0.000 0.477 236 F N 2.474 122.357 119.950 -0.111 0.000 2.146 236 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 236 F C 0.249 176.033 175.800 -0.027 0.000 1.096 236 F CA 1.108 59.008 58.000 -0.168 0.000 1.275 236 F CB 0.224 38.949 39.000 -0.459 0.000 1.008 236 F HN 0.541 nan 8.300 nan 0.000 0.480 237 W N -0.659 120.633 121.300 -0.015 0.000 3.057 237 W HA 0.505 5.165 4.660 -0.000 0.000 0.328 237 W C -2.748 173.737 176.519 -0.057 0.000 1.232 237 W CA -2.294 55.009 57.345 -0.070 0.000 1.187 237 W CB 0.045 29.428 29.460 -0.128 0.000 1.417 237 W HN -0.174 nan 8.180 nan 0.000 0.569 238 L N 3.350 124.784 121.223 0.353 0.000 2.372 238 L HA 0.492 4.832 4.340 -0.001 0.000 0.273 238 L C -0.031 176.860 176.870 0.034 0.000 0.989 238 L CA -0.820 54.156 54.840 0.226 0.000 0.841 238 L CB 1.080 43.222 42.059 0.138 0.000 1.225 238 L HN 0.546 nan 8.230 nan 0.000 0.414 239 E N 1.849 122.021 120.200 -0.046 0.000 2.227 239 E HA 0.388 4.737 4.350 -0.001 0.000 0.268 239 E C -0.480 176.016 176.600 -0.175 0.000 0.990 239 E CA -0.707 55.516 56.400 -0.295 0.000 0.856 239 E CB 1.081 30.485 29.700 -0.492 0.000 1.159 239 E HN 0.490 nan 8.360 nan 0.000 0.401 240 D N 0.976 121.258 120.400 -0.196 0.000 2.686 240 D HA -0.217 4.423 4.640 -0.001 0.000 0.235 240 D C 0.144 176.435 176.300 -0.014 0.000 1.160 240 D CA 0.592 54.526 54.000 -0.111 0.000 0.645 240 D CB -1.243 39.494 40.800 -0.105 0.000 1.039 240 D HN 0.599 nan 8.370 nan 0.000 0.423 241 C N -0.920 118.377 119.300 -0.004 0.000 2.413 241 C HA 0.065 4.525 4.460 -0.001 0.000 0.276 241 C C 1.487 176.520 174.990 0.071 0.000 1.236 241 C CA 0.822 59.869 59.018 0.050 0.000 1.735 241 C CB -0.959 26.808 27.740 0.044 0.000 2.031 241 C HN 0.542 nan 8.230 nan 0.000 0.474 242 V N -4.595 115.357 119.914 0.064 0.000 3.159 242 V HA 0.591 4.711 4.120 -0.001 0.000 0.308 242 V C -3.211 172.932 176.094 0.082 0.000 1.190 242 V CA -2.512 59.837 62.300 0.083 0.000 1.037 242 V CB 0.916 32.767 31.823 0.047 0.000 1.060 242 V HN -0.143 nan 8.190 nan 0.000 0.437 243 P HA 0.444 nan 4.420 nan 0.000 0.271 243 P C -0.065 177.267 177.300 0.053 0.000 1.226 243 P CA 0.303 63.425 63.100 0.036 0.000 0.765 243 P CB 1.144 32.873 31.700 0.049 0.000 0.835 244 A N 3.235 126.106 122.820 0.084 0.000 2.630 244 A HA 0.141 4.460 4.320 -0.001 0.000 0.290 244 A C 1.340 179.029 177.584 0.176 0.000 1.267 244 A CA -0.093 52.038 52.037 0.157 0.000 0.950 244 A CB -0.483 18.665 19.000 0.246 0.000 1.144 244 A HN 0.399 nan 8.150 nan 0.000 0.527 245 E N 0.704 120.971 120.200 0.112 0.000 2.204 245 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 245 E C 0.831 177.456 176.600 0.040 0.000 0.990 245 E CA 0.870 57.310 56.400 0.067 0.000 0.821 245 E CB 0.016 29.743 29.700 0.045 0.000 0.750 245 E HN 0.583 nan 8.360 nan 0.000 0.477 246 N N 0.839 119.571 118.700 0.053 0.000 2.527 246 N HA 0.027 4.767 4.740 -0.001 0.000 0.236 246 N C 0.032 175.588 175.510 0.076 0.000 0.999 246 N CA 0.068 53.147 53.050 0.049 0.000 0.935 246 N CB 0.756 39.264 38.487 0.035 0.000 1.132 246 N HN 0.039 nan 8.380 nan 0.000 0.511 247 Q N 1.782 121.644 119.800 0.104 0.000 2.234 247 Q HA -0.151 4.188 4.340 -0.001 0.000 0.206 247 Q C 0.578 176.714 176.000 0.227 0.000 0.980 247 Q CA 1.375 57.292 55.803 0.189 0.000 0.869 247 Q CB 0.185 29.044 28.738 0.201 0.000 0.912 247 Q HN 0.703 nan 8.270 nan 0.000 0.436 248 E N 0.071 120.359 120.200 0.146 0.000 2.333 248 E HA -0.117 4.233 4.350 -0.001 0.000 0.198 248 E C 1.801 178.257 176.600 -0.240 0.000 1.007 248 E CA 0.649 57.016 56.400 -0.056 0.000 0.845 248 E CB 0.086 29.796 29.700 0.016 0.000 0.766 248 E HN 0.195 nan 8.360 nan 0.000 0.507 249 S N 0.751 116.392 115.700 -0.098 0.000 2.420 249 S HA -0.148 4.322 4.470 -0.001 0.000 0.237 249 S C 1.701 176.199 174.600 -0.169 0.000 1.023 249 S CA 0.820 58.961 58.200 -0.097 0.000 0.991 249 S CB -0.047 63.144 63.200 -0.016 0.000 0.792 249 S HN 0.186 nan 8.310 nan 0.000 0.488 250 L N 0.740 121.821 121.223 -0.237 0.000 2.492 250 L HA 0.179 4.518 4.340 -0.001 0.000 0.223 250 L C 2.309 178.833 176.870 -0.577 0.000 1.132 250 L CA 0.500 55.178 54.840 -0.271 0.000 0.850 250 L CB -0.272 41.751 42.059 -0.061 0.000 0.966 250 L HN 0.161 nan 8.230 nan 0.000 0.454 251 R N 0.255 120.146 120.500 -1.015 0.000 2.094 251 R HA -0.205 4.134 4.340 -0.001 0.000 0.239 251 R C 2.196 178.230 176.300 -0.444 0.000 1.137 251 R CA 1.805 57.243 56.100 -1.103 0.000 0.943 251 R CB -0.374 29.364 30.300 -0.937 0.000 0.850 251 R HN 0.296 nan 8.270 nan 0.000 0.433 252 L N 0.450 121.522 121.223 -0.251 0.000 2.079 252 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 252 L C 2.399 179.298 176.870 0.048 0.000 1.081 252 L CA 1.260 56.079 54.840 -0.035 0.000 0.752 252 L CB -0.336 41.710 42.059 -0.021 0.000 0.896 252 L HN 0.320 nan 8.230 nan 0.000 0.433 253 I N -0.817 119.724 120.570 -0.048 0.000 2.202 253 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 253 I C 2.738 178.864 176.117 0.014 0.000 1.091 253 I CA 0.903 62.204 61.300 0.002 0.000 1.368 253 I CB -0.333 37.656 38.000 -0.018 0.000 1.058 253 I HN 0.165 nan 8.210 nan 0.000 0.410 254 R N 1.523 121.994 120.500 -0.048 0.000 2.096 254 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 254 R C 1.960 178.257 176.300 -0.005 0.000 1.127 254 R CA 1.550 57.649 56.100 -0.002 0.000 0.968 254 R CB -0.377 29.944 30.300 0.035 0.000 0.861 254 R HN 0.415 nan 8.270 nan 0.000 0.440 255 E N -1.740 118.430 120.200 -0.050 0.000 2.274 255 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 255 E C 1.021 177.477 176.600 -0.241 0.000 0.996 255 E CA 1.036 57.357 56.400 -0.132 0.000 0.840 255 E CB 0.037 29.626 29.700 -0.185 0.000 0.772 255 E HN 0.591 nan 8.360 nan 0.000 0.491 256 H N -1.456 117.600 119.070 -0.023 0.000 2.705 256 H HA 0.188 4.744 4.556 -0.001 0.000 0.269 256 H C -0.028 175.295 175.328 -0.009 0.000 0.998 256 H CA 0.447 56.486 56.048 -0.015 0.000 1.193 256 H CB 1.213 30.964 29.762 -0.018 0.000 1.485 256 H HN -0.120 nan 8.280 nan 0.000 0.521 257 T N -0.868 113.736 114.554 0.083 0.000 2.883 257 T HA 0.246 4.596 4.350 -0.001 0.000 0.301 257 T C 0.581 175.300 174.700 0.031 0.000 1.158 257 T CA -0.392 61.740 62.100 0.053 0.000 1.007 257 T CB 1.363 70.263 68.868 0.053 0.000 1.186 257 T HN 0.193 nan 8.240 nan 0.000 0.499 258 T N -0.158 114.410 114.554 0.023 0.000 3.134 258 T HA 0.272 4.621 4.350 -0.001 0.000 0.260 258 T C 0.565 175.279 174.700 0.024 0.000 1.027 258 T CA -0.251 61.859 62.100 0.017 0.000 0.913 258 T CB -0.224 68.650 68.868 0.010 0.000 1.046 258 T HN 0.504 nan 8.240 nan 0.000 0.553 259 T N 5.044 119.616 114.554 0.029 0.000 2.814 259 T HA 0.322 4.672 4.350 -0.001 0.000 0.297 259 T C -2.492 172.236 174.700 0.046 0.000 0.956 259 T CA -0.809 61.311 62.100 0.034 0.000 1.123 259 T CB 0.778 69.660 68.868 0.024 0.000 0.902 259 T HN 0.164 nan 8.240 nan 0.000 0.528 260 P HA 0.171 nan 4.420 nan 0.000 0.265 260 P C -0.771 176.605 177.300 0.127 0.000 1.193 260 P CA -0.016 63.136 63.100 0.087 0.000 0.765 260 P CB 0.402 32.164 31.700 0.103 0.000 0.823 261 L N 2.046 123.329 121.223 0.099 0.000 2.346 261 L HA 0.809 5.149 4.340 -0.001 0.000 0.274 261 L C 0.112 176.976 176.870 -0.010 0.000 1.007 261 L CA -0.899 53.967 54.840 0.044 0.000 0.818 261 L CB 1.981 44.057 42.059 0.029 0.000 1.284 261 L HN 0.311 nan 8.230 nan 0.000 0.424 262 A N 3.788 126.468 122.820 -0.232 0.000 2.386 262 A HA 0.912 5.232 4.320 -0.001 0.000 0.311 262 A C -1.070 176.262 177.584 -0.421 0.000 1.068 262 A CA -0.431 51.316 52.037 -0.484 0.000 0.743 262 A CB 1.994 20.122 19.000 -1.453 0.000 1.258 262 A HN 0.534 nan 8.150 nan 0.000 0.429 263 I N 0.012 120.376 120.570 -0.342 0.000 3.066 263 I HA 0.633 4.803 4.170 -0.001 0.000 0.307 263 I C 0.731 176.573 176.117 -0.458 0.000 1.366 263 I CA 0.761 61.855 61.300 -0.345 0.000 0.972 263 I CB 1.829 39.718 38.000 -0.186 0.000 1.307 263 I HN 1.611 nan 8.210 nan 0.000 0.470 264 G N 3.788 112.081 108.800 -0.844 0.000 2.138 264 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.193 264 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.193 264 G C 0.650 175.186 174.900 -0.607 0.000 0.998 264 G CA 0.497 44.837 45.100 -1.267 0.000 0.668 264 G HN 0.838 nan 8.290 nan 0.000 0.516 265 E N -0.906 119.013 120.200 -0.468 0.000 2.265 265 E HA 0.062 4.412 4.350 -0.001 0.000 0.196 265 E C 1.812 178.291 176.600 -0.200 0.000 0.996 265 E CA 1.324 57.513 56.400 -0.352 0.000 0.832 265 E CB 0.029 29.306 29.700 -0.706 0.000 0.756 265 E HN 0.691 nan 8.360 nan 0.000 0.491 266 V N 0.702 120.482 119.914 -0.223 0.000 3.483 266 V HA 0.163 4.283 4.120 -0.001 0.000 0.301 266 V C -0.402 175.796 176.094 0.173 0.000 1.389 266 V CA -0.363 61.932 62.300 -0.009 0.000 1.101 266 V CB -0.349 31.444 31.823 -0.050 0.000 0.971 266 V HN 0.083 nan 8.190 nan 0.000 0.434 267 F N 0.996 120.969 119.950 0.038 0.000 2.450 267 F HA 0.313 4.839 4.527 -0.001 0.000 0.339 267 F C 1.323 177.173 175.800 0.083 0.000 1.146 267 F CA -0.213 57.818 58.000 0.051 0.000 1.267 267 F CB 0.304 39.332 39.000 0.047 0.000 1.178 267 F HN 0.121 nan 8.300 nan 0.000 0.585 268 N N -0.812 118.047 118.700 0.266 0.000 2.257 268 N HA 0.056 4.796 4.740 -0.001 0.000 0.200 268 N C -0.405 175.216 175.510 0.186 0.000 1.163 268 N CA -0.036 53.131 53.050 0.194 0.000 0.891 268 N CB 0.723 39.291 38.487 0.135 0.000 1.067 268 N HN 0.397 nan 8.380 nan 0.000 0.497 269 S N -0.590 115.200 115.700 0.151 0.000 2.595 269 S HA 0.362 4.832 4.470 -0.001 0.000 0.281 269 S C 0.439 175.057 174.600 0.030 0.000 1.117 269 S CA -0.801 57.479 58.200 0.132 0.000 0.873 269 S CB 1.249 64.570 63.200 0.202 0.000 1.108 269 S HN 0.169 nan 8.310 nan 0.000 0.477 270 I N 2.067 122.605 120.570 -0.053 0.000 2.567 270 I HA -0.100 4.069 4.170 -0.001 0.000 0.257 270 I C 1.403 177.395 176.117 -0.209 0.000 1.184 270 I CA 1.530 62.742 61.300 -0.147 0.000 1.451 270 I CB -0.096 37.762 38.000 -0.237 0.000 1.089 270 I HN 0.849 nan 8.210 nan 0.000 0.441 271 H N -0.036 119.034 119.070 0.001 0.000 2.559 271 H HA -0.053 4.503 4.556 -0.000 0.000 0.273 271 H C 1.205 176.456 175.328 -0.128 0.000 1.000 271 H CA 0.792 56.822 56.048 -0.031 0.000 1.195 271 H CB 0.041 29.819 29.762 0.026 0.000 1.368 271 H HN 0.363 nan 8.280 nan 0.000 0.592 272 D N -0.492 119.809 120.400 -0.165 0.000 2.348 272 D HA -0.030 4.609 4.640 -0.001 0.000 0.211 272 D C 1.277 177.181 176.300 -0.660 0.000 0.998 272 D CA 0.674 54.354 54.000 -0.534 0.000 0.873 272 D CB 0.266 40.502 40.800 -0.941 0.000 0.925 272 D HN 0.567 nan 8.370 nan 0.000 0.524 273 C N -1.524 117.603 119.300 -0.288 0.000 3.772 273 C HA 0.418 4.877 4.460 -0.001 0.000 0.293 273 C C 2.082 177.034 174.990 -0.062 0.000 1.659 273 C CA -0.877 58.085 59.018 -0.092 0.000 1.810 273 C CB -0.195 27.616 27.740 0.118 0.000 3.059 273 C HN 0.038 nan 8.230 nan 0.000 0.617 274 R N 2.040 122.490 120.500 -0.083 0.000 2.083 274 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 274 R C 2.017 178.217 176.300 -0.167 0.000 1.137 274 R CA 2.432 58.472 56.100 -0.100 0.000 0.951 274 R CB -0.191 30.081 30.300 -0.046 0.000 0.851 274 R HN 0.699 nan 8.270 nan 0.000 0.434 275 E N 0.345 120.459 120.200 -0.144 0.000 2.072 275 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 275 E C 2.129 178.505 176.600 -0.374 0.000 0.985 275 E CA 1.371 57.624 56.400 -0.244 0.000 0.801 275 E CB -0.104 29.523 29.700 -0.120 0.000 0.750 275 E HN 0.343 nan 8.360 nan 0.000 0.452 276 L N 0.633 121.781 121.223 -0.126 0.000 2.043 276 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 276 L C 2.430 179.190 176.870 -0.183 0.000 1.075 276 L CA 1.138 55.980 54.840 0.003 0.000 0.752 276 L CB -0.432 41.732 42.059 0.175 0.000 0.891 276 L HN 0.182 nan 8.230 nan 0.000 0.432 277 I N -0.837 119.604 120.570 -0.215 0.000 2.193 277 I HA -0.264 3.906 4.170 -0.001 0.000 0.240 277 I C 2.610 178.325 176.117 -0.669 0.000 1.084 277 I CA 1.207 62.338 61.300 -0.282 0.000 1.365 277 I CB -0.257 37.638 38.000 -0.175 0.000 1.064 277 I HN 0.284 nan 8.210 nan 0.000 0.410 278 Q N 0.449 119.739 119.800 -0.850 0.000 2.226 278 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 278 Q C 1.348 176.806 176.000 -0.904 0.000 0.975 278 Q CA 0.953 55.969 55.803 -1.312 0.000 0.866 278 Q CB -0.127 28.167 28.738 -0.741 0.000 0.915 278 Q HN 0.502 nan 8.270 nan 0.000 0.440 279 N N 0.572 118.770 118.700 -0.836 0.000 2.336 279 N HA -0.012 4.728 4.740 -0.001 0.000 0.189 279 N C -0.498 174.613 175.510 -0.665 0.000 1.113 279 N CA 0.242 52.739 53.050 -0.922 0.000 0.858 279 N CB 0.549 37.882 38.487 -1.922 0.000 0.970 279 N HN 0.223 nan 8.380 nan 0.000 0.471 280 Q N -1.003 118.548 119.800 -0.415 0.000 2.463 280 Q HA -0.175 4.164 4.340 -0.001 0.000 0.299 280 Q C -0.434 175.606 176.000 0.066 0.000 1.353 280 Q CA 0.168 55.913 55.803 -0.096 0.000 0.828 280 Q CB -1.433 27.326 28.738 0.035 0.000 1.157 280 Q HN 0.486 nan 8.270 nan 0.000 0.436 281 W N 0.139 121.420 121.300 -0.031 0.000 3.290 281 W HA 0.328 4.987 4.660 -0.001 0.000 0.287 281 W C 1.071 177.579 176.519 -0.018 0.000 1.288 281 W CA 0.360 57.694 57.345 -0.018 0.000 1.725 281 W CB 0.167 29.620 29.460 -0.012 0.000 1.103 281 W HN 0.360 nan 8.180 nan 0.000 0.670 282 I N -3.537 117.129 120.570 0.160 0.000 3.095 282 I HA 0.448 4.618 4.170 -0.001 0.000 0.310 282 I C 0.370 176.480 176.117 -0.011 0.000 1.196 282 I CA -0.738 60.604 61.300 0.070 0.000 0.985 282 I CB 2.269 40.304 38.000 0.058 0.000 1.250 282 I HN -0.374 nan 8.210 nan 0.000 0.446 283 D N 0.976 121.334 120.400 -0.070 0.000 2.454 283 D HA 0.162 4.802 4.640 -0.001 0.000 0.219 283 D C -0.862 175.092 176.300 -0.576 0.000 1.081 283 D CA 1.039 54.867 54.000 -0.285 0.000 0.867 283 D CB 0.775 41.401 40.800 -0.290 0.000 1.054 283 D HN 0.449 nan 8.370 nan 0.000 0.500 284 Y N 0.263 120.509 120.300 -0.090 0.000 2.470 284 Y HA 0.378 4.927 4.550 -0.001 0.000 0.341 284 Y C -0.652 175.151 175.900 -0.161 0.000 1.021 284 Y CA -1.148 56.884 58.100 -0.113 0.000 1.025 284 Y CB 2.083 40.466 38.460 -0.128 0.000 1.266 284 Y HN -0.270 nan 8.280 nan 0.000 0.448 285 I N 3.771 124.370 120.570 0.048 0.000 2.336 285 I HA 0.447 4.617 4.170 -0.001 0.000 0.292 285 I C 0.442 176.582 176.117 0.039 0.000 0.991 285 I CA -0.391 60.928 61.300 0.032 0.000 1.227 285 I CB 0.915 38.963 38.000 0.080 0.000 1.366 285 I HN 0.628 nan 8.210 nan 0.000 0.466 286 R N 5.534 126.016 120.500 -0.029 0.000 2.312 286 R HA 0.219 4.558 4.340 -0.001 0.000 0.205 286 R C 0.474 176.857 176.300 0.138 0.000 0.904 286 R CA -0.129 55.985 56.100 0.024 0.000 1.052 286 R CB -0.198 30.009 30.300 -0.156 0.000 1.014 286 R HN 0.585 nan 8.270 nan 0.000 0.503 287 M N 4.139 123.819 119.600 0.133 0.000 2.290 287 M HA 0.006 4.486 4.480 -0.001 0.000 0.356 287 M C -2.110 174.291 176.300 0.168 0.000 1.448 287 M CA -0.635 54.761 55.300 0.161 0.000 0.993 287 M CB 0.645 33.374 32.600 0.214 0.000 1.934 287 M HN -0.157 nan 8.290 nan 0.000 0.461 288 P HA 0.162 nan 4.420 nan 0.000 0.283 288 P C 0.330 177.414 177.300 -0.360 0.000 1.271 288 P CA -0.529 62.405 63.100 -0.277 0.000 0.841 288 P CB 1.086 32.656 31.700 -0.218 0.000 1.122 289 L N 0.644 121.492 121.223 -0.625 0.000 1.997 289 L HA -0.243 4.096 4.340 -0.001 0.000 0.216 289 L C 2.718 179.493 176.870 -0.158 0.000 1.074 289 L CA 3.065 57.665 54.840 -0.400 0.000 0.763 289 L CB -1.597 40.201 42.059 -0.435 0.000 0.890 289 L HN 0.533 nan 8.230 nan 0.000 0.434 290 T N -3.877 110.583 114.554 -0.157 0.000 2.746 290 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 290 T C 1.552 176.358 174.700 0.178 0.000 1.039 290 T CA 1.511 63.610 62.100 -0.001 0.000 1.142 290 T CB -0.662 68.203 68.868 -0.004 0.000 0.866 290 T HN 0.513 nan 8.240 nan 0.000 0.444 291 H N 0.049 119.115 119.070 -0.006 0.000 2.548 291 H HA 0.358 4.914 4.556 -0.000 0.000 0.265 291 H C 1.905 177.269 175.328 0.059 0.000 0.969 291 H CA -0.059 56.007 56.048 0.031 0.000 1.155 291 H CB 0.218 30.013 29.762 0.054 0.000 1.394 291 H HN 0.533 nan 8.280 nan 0.000 0.570 292 G N -0.218 108.680 108.800 0.162 0.000 3.820 292 G HA2 0.327 4.286 3.960 -0.001 0.000 0.293 292 G HA3 0.327 4.286 3.960 -0.001 0.000 0.293 292 G C 1.019 176.032 174.900 0.190 0.000 1.152 292 G CA 0.099 45.294 45.100 0.158 0.000 0.921 292 G HN 0.442 nan 8.290 nan 0.000 0.544 293 G N -1.015 107.909 108.800 0.208 0.000 2.162 293 G HA2 0.215 4.175 3.960 -0.001 0.000 0.260 293 G HA3 0.215 4.175 3.960 -0.001 0.000 0.260 293 G C 1.108 176.250 174.900 0.404 0.000 0.976 293 G CA 0.654 45.956 45.100 0.337 0.000 0.655 293 G HN 2.187 nan 8.290 nan 0.000 0.533 294 G N -0.969 107.956 108.800 0.208 0.000 2.698 294 G HA2 0.006 3.966 3.960 -0.001 0.000 0.225 294 G HA3 0.006 3.966 3.960 -0.001 0.000 0.225 294 G C 0.731 175.694 174.900 0.105 0.000 1.345 294 G CA -0.098 45.104 45.100 0.170 0.000 0.871 294 G HN 0.841 nan 8.290 nan 0.000 0.540 295 I N 0.758 121.380 120.570 0.086 0.000 2.226 295 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 295 I C 3.069 179.197 176.117 0.018 0.000 1.100 295 I CA 2.695 63.986 61.300 -0.015 0.000 1.374 295 I CB -1.897 35.862 38.000 -0.402 0.000 1.057 295 I HN 0.689 nan 8.210 nan 0.000 0.413 296 T N 1.390 116.009 114.554 0.108 0.000 2.684 296 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 296 T C 2.036 176.620 174.700 -0.194 0.000 1.036 296 T CA 1.837 63.938 62.100 0.002 0.000 1.148 296 T CB -0.279 68.557 68.868 -0.053 0.000 0.863 296 T HN 0.481 nan 8.240 nan 0.000 0.436 297 A N 0.699 123.408 122.820 -0.185 0.000 1.897 297 A HA 0.070 4.390 4.320 -0.001 0.000 0.215 297 A C 2.157 179.742 177.584 0.001 0.000 1.181 297 A CA 1.298 53.236 52.037 -0.164 0.000 0.620 297 A CB -0.545 18.511 19.000 0.093 0.000 0.821 297 A HN 0.352 nan 8.150 nan 0.000 0.443 298 M N -0.641 119.002 119.600 0.072 0.000 2.476 298 M HA 0.065 4.545 4.480 -0.001 0.000 0.262 298 M C 1.898 178.402 176.300 0.340 0.000 1.079 298 M CA 0.900 56.273 55.300 0.120 0.000 1.104 298 M CB -0.582 31.979 32.600 -0.065 0.000 1.409 298 M HN 0.492 nan 8.290 nan 0.000 0.467 299 R N -0.577 120.156 120.500 0.388 0.000 2.092 299 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 299 R C 2.075 178.538 176.300 0.271 0.000 1.119 299 R CA 1.465 57.848 56.100 0.472 0.000 0.970 299 R CB 0.029 30.456 30.300 0.211 0.000 0.864 299 R HN 0.307 nan 8.270 nan 0.000 0.440 300 R N -0.042 120.530 120.500 0.120 0.000 2.090 300 R HA -0.074 4.266 4.340 -0.001 0.000 0.228 300 R C 2.357 178.699 176.300 0.069 0.000 1.110 300 R CA 1.464 57.594 56.100 0.050 0.000 0.973 300 R CB -0.337 29.931 30.300 -0.053 0.000 0.869 300 R HN 0.244 nan 8.270 nan 0.000 0.440 301 V N -1.358 118.610 119.914 0.089 0.000 2.427 301 V HA -0.091 4.028 4.120 -0.001 0.000 0.248 301 V C 2.277 178.444 176.094 0.122 0.000 1.051 301 V CA 1.754 64.107 62.300 0.088 0.000 1.048 301 V CB -0.916 30.970 31.823 0.105 0.000 0.666 301 V HN 0.236 nan 8.190 nan 0.000 0.456 302 A N 0.575 123.516 122.820 0.200 0.000 1.902 302 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 302 A C 1.924 179.566 177.584 0.097 0.000 1.181 302 A CA 1.992 54.139 52.037 0.183 0.000 0.623 302 A CB -0.885 18.320 19.000 0.341 0.000 0.818 302 A HN 0.573 nan 8.150 nan 0.000 0.443 303 D N -0.368 120.098 120.400 0.111 0.000 2.092 303 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 303 D C 1.858 178.183 176.300 0.041 0.000 0.994 303 D CA 1.416 55.453 54.000 0.062 0.000 0.828 303 D CB -0.512 40.332 40.800 0.074 0.000 0.963 303 D HN 0.327 nan 8.370 nan 0.000 0.450 304 L N 0.930 122.188 121.223 0.058 0.000 2.012 304 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 304 L C 2.118 179.060 176.870 0.120 0.000 1.073 304 L CA 2.014 56.903 54.840 0.081 0.000 0.748 304 L CB -0.886 41.206 42.059 0.054 0.000 0.891 304 L HN 0.001 nan 8.230 nan 0.000 0.431 305 A N -0.794 122.073 122.820 0.078 0.000 1.908 305 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 305 A C 2.469 180.069 177.584 0.027 0.000 1.181 305 A CA 2.274 54.350 52.037 0.066 0.000 0.627 305 A CB -1.239 17.781 19.000 0.034 0.000 0.818 305 A HN 0.699 nan 8.150 nan 0.000 0.445 306 S N -0.110 115.575 115.700 -0.024 0.000 2.419 306 S HA -0.056 4.414 4.470 -0.001 0.000 0.233 306 S C 1.729 176.210 174.600 -0.198 0.000 1.016 306 S CA 1.329 59.467 58.200 -0.104 0.000 0.974 306 S CB -0.671 62.468 63.200 -0.102 0.000 0.786 306 S HN 0.461 nan 8.310 nan 0.000 0.492 307 L N -0.965 120.153 121.223 -0.176 0.000 2.362 307 L HA 0.055 4.394 4.340 -0.001 0.000 0.219 307 L C 1.000 177.424 176.870 -0.743 0.000 1.134 307 L CA 1.020 55.609 54.840 -0.417 0.000 0.807 307 L CB -0.273 41.549 42.059 -0.394 0.000 0.927 307 L HN 0.388 nan 8.230 nan 0.000 0.447 308 Y N -2.250 117.916 120.300 -0.224 0.000 2.706 308 Y HA 0.226 4.776 4.550 -0.000 0.000 0.255 308 Y C 0.500 176.342 175.900 -0.096 0.000 1.163 308 Y CA -0.758 57.239 58.100 -0.171 0.000 1.174 308 Y CB -0.101 38.305 38.460 -0.091 0.000 1.200 308 Y HN 0.132 nan 8.280 nan 0.000 0.544 309 H N -2.325 116.726 119.070 -0.032 0.000 3.211 309 H HA -0.150 4.406 4.556 -0.001 0.000 0.240 309 H C -0.028 175.227 175.328 -0.121 0.000 1.148 309 H CA 0.692 56.693 56.048 -0.078 0.000 1.160 309 H CB -1.674 28.042 29.762 -0.077 0.000 1.232 309 H HN 0.081 nan 8.280 nan 0.000 0.321 310 V N 1.815 121.718 119.914 -0.017 0.000 2.583 310 V HA 0.274 4.394 4.120 -0.001 0.000 0.287 310 V C 1.070 177.081 176.094 -0.138 0.000 1.051 310 V CA 0.014 62.252 62.300 -0.104 0.000 1.010 310 V CB 1.888 33.688 31.823 -0.038 0.000 0.988 310 V HN 0.166 nan 8.190 nan 0.000 0.478 311 R N 1.598 121.949 120.500 -0.248 0.000 2.873 311 R HA 0.582 4.921 4.340 -0.001 0.000 0.264 311 R C -0.146 176.150 176.300 -0.006 0.000 1.026 311 R CA -0.680 55.335 56.100 -0.142 0.000 1.002 311 R CB 1.750 31.942 30.300 -0.178 0.000 1.174 311 R HN 0.816 nan 8.270 nan 0.000 0.488 312 T N -1.785 112.748 114.554 -0.036 0.000 2.907 312 T HA 0.437 4.787 4.350 -0.001 0.000 0.298 312 T C 0.637 175.322 174.700 -0.024 0.000 1.017 312 T CA -0.509 61.521 62.100 -0.116 0.000 1.118 312 T CB 1.322 69.983 68.868 -0.346 0.000 0.948 312 T HN 0.726 nan 8.240 nan 0.000 0.531 313 G N 2.260 111.090 108.800 0.050 0.000 4.632 313 G HA2 0.379 4.339 3.960 -0.001 0.000 0.244 313 G HA3 0.379 4.339 3.960 -0.001 0.000 0.244 313 G C -0.194 174.915 174.900 0.348 0.000 1.070 313 G CA -0.850 44.426 45.100 0.294 0.000 0.791 313 G HN 0.786 nan 8.290 nan 0.000 0.544 314 F N 1.595 121.681 119.950 0.228 0.000 2.579 314 F HA -0.058 4.469 4.527 -0.001 0.000 0.397 314 F C 1.441 177.368 175.800 0.210 0.000 1.027 314 F CA -0.401 57.696 58.000 0.161 0.000 1.217 314 F CB 0.593 39.653 39.000 0.100 0.000 0.986 314 F HN 0.359 nan 8.300 nan 0.000 0.551 315 H N 3.339 122.562 119.070 0.256 0.000 2.929 315 H HA 0.275 4.830 4.556 -0.001 0.000 0.317 315 H C 0.245 175.611 175.328 0.064 0.000 1.031 315 H CA -0.656 55.479 56.048 0.145 0.000 1.466 315 H CB 0.932 30.725 29.762 0.051 0.000 1.482 315 H HN 0.631 nan 8.280 nan 0.000 0.561 316 G N 7.244 115.936 108.800 -0.181 0.000 4.876 316 G HA2 0.199 4.159 3.960 -0.001 0.000 0.304 316 G HA3 0.199 4.159 3.960 -0.001 0.000 0.304 316 G C -2.858 171.843 174.900 -0.332 0.000 1.396 316 G CA -0.980 43.973 45.100 -0.244 0.000 0.978 316 G HN 0.508 nan 8.290 nan 0.000 0.565 317 P HA 0.146 nan 4.420 nan 0.000 0.289 317 P C 1.224 178.404 177.300 -0.201 0.000 1.299 317 P CA 0.021 62.924 63.100 -0.328 0.000 0.766 317 P CB 1.119 32.639 31.700 -0.299 0.000 1.226 318 T N -3.630 110.850 114.554 -0.123 0.000 2.951 318 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 318 T C 1.113 175.972 174.700 0.266 0.000 1.073 318 T CA 1.037 63.154 62.100 0.028 0.000 1.134 318 T CB -1.111 67.778 68.868 0.035 0.000 0.884 318 T HN 0.474 nan 8.240 nan 0.000 0.479 319 D N 0.641 121.107 120.400 0.109 0.000 2.371 319 D HA 0.006 4.645 4.640 -0.001 0.000 0.234 319 D C -0.022 176.420 176.300 0.237 0.000 1.049 319 D CA -0.042 54.031 54.000 0.122 0.000 0.907 319 D CB -0.124 40.706 40.800 0.050 0.000 0.891 319 D HN 0.318 nan 8.370 nan 0.000 0.531 320 L N 1.811 123.160 121.223 0.210 0.000 2.316 320 L HA 0.167 4.506 4.340 -0.001 0.000 0.280 320 L C 0.404 177.324 176.870 0.083 0.000 1.006 320 L CA -0.820 54.059 54.840 0.065 0.000 0.836 320 L CB 1.503 43.482 42.059 -0.133 0.000 1.221 320 L HN -0.004 nan 8.230 nan 0.000 0.418 321 S N 4.389 119.989 115.700 -0.166 0.000 2.572 321 S HA 0.211 4.681 4.470 -0.001 0.000 0.267 321 S C -1.694 172.467 174.600 -0.731 0.000 1.361 321 S CA -0.567 57.095 58.200 -0.897 0.000 1.009 321 S CB 0.440 62.871 63.200 -1.282 0.000 0.888 321 S HN 0.532 nan 8.310 nan 0.000 0.553 322 P HA -0.057 nan 4.420 nan 0.000 0.221 322 P C 1.401 178.473 177.300 -0.380 0.000 1.145 322 P CA 0.574 63.368 63.100 -0.510 0.000 0.795 322 P CB -0.137 31.287 31.700 -0.459 0.000 0.775 323 V N -0.578 119.015 119.914 -0.534 0.000 2.261 323 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 323 V C 2.606 178.461 176.094 -0.398 0.000 1.047 323 V CA 2.142 64.203 62.300 -0.398 0.000 1.015 323 V CB -1.601 30.022 31.823 -0.334 0.000 0.642 323 V HN 0.273 nan 8.190 nan 0.000 0.446 324 C N -0.133 118.956 119.300 -0.351 0.000 2.429 324 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 324 C C 2.649 177.444 174.990 -0.325 0.000 1.262 324 C CA 1.331 60.169 59.018 -0.300 0.000 1.733 324 C CB -1.063 26.519 27.740 -0.263 0.000 2.010 324 C HN 0.582 nan 8.230 nan 0.000 0.483 325 L N 1.801 122.811 121.223 -0.355 0.000 2.042 325 L HA 0.110 4.450 4.340 -0.001 0.000 0.210 325 L C 2.488 178.969 176.870 -0.648 0.000 1.076 325 L CA 2.575 57.125 54.840 -0.484 0.000 0.749 325 L CB -1.360 40.384 42.059 -0.526 0.000 0.893 325 L HN 0.428 nan 8.230 nan 0.000 0.432 326 G N -1.294 107.192 108.800 -0.524 0.000 2.402 326 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 326 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 326 G C 1.595 176.439 174.900 -0.093 0.000 1.162 326 G CA 0.750 45.663 45.100 -0.312 0.000 0.777 326 G HN 0.623 nan 8.290 nan 0.000 0.539 327 A N 1.130 123.888 122.820 -0.104 0.000 1.933 327 A HA 0.302 4.622 4.320 -0.001 0.000 0.218 327 A C 2.794 180.433 177.584 0.092 0.000 1.175 327 A CA 2.128 54.200 52.037 0.059 0.000 0.628 327 A CB -0.710 18.253 19.000 -0.062 0.000 0.814 327 A HN 0.745 nan 8.150 nan 0.000 0.444 328 A N 0.087 122.864 122.820 -0.073 0.000 1.902 328 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 328 A C 2.095 179.780 177.584 0.168 0.000 1.181 328 A CA 1.529 53.582 52.037 0.028 0.000 0.623 328 A CB -0.595 18.333 19.000 -0.120 0.000 0.818 328 A HN 0.508 nan 8.150 nan 0.000 0.443 329 I N -1.328 119.183 120.570 -0.098 0.000 2.315 329 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 329 I C 2.471 178.560 176.117 -0.047 0.000 1.117 329 I CA 1.124 62.323 61.300 -0.167 0.000 1.404 329 I CB -0.589 37.125 38.000 -0.477 0.000 1.071 329 I HN 0.393 nan 8.210 nan 0.000 0.419 330 H N 0.029 119.170 119.070 0.118 0.000 2.321 330 H HA -0.187 4.368 4.556 -0.001 0.000 0.300 330 H C 2.159 177.660 175.328 0.289 0.000 1.087 330 H CA 1.813 57.990 56.048 0.215 0.000 1.319 330 H CB -0.538 29.368 29.762 0.240 0.000 1.379 330 H HN 0.290 nan 8.280 nan 0.000 0.501 331 F N 2.140 122.288 119.950 0.331 0.000 2.095 331 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 331 F C 2.050 178.058 175.800 0.345 0.000 1.104 331 F CA 1.575 59.826 58.000 0.420 0.000 1.232 331 F CB 0.004 39.280 39.000 0.460 0.000 0.987 331 F HN 0.032 nan 8.300 nan 0.000 0.475 332 D N -0.628 120.070 120.400 0.496 0.000 2.182 332 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 332 D C 2.228 178.412 176.300 -0.193 0.000 0.986 332 D CA 1.803 55.892 54.000 0.149 0.000 0.847 332 D CB -0.627 40.175 40.800 0.002 0.000 0.942 332 D HN 0.311 nan 8.370 nan 0.000 0.467 333 T N -0.373 114.128 114.554 -0.087 0.000 2.904 333 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 333 T C 1.544 176.207 174.700 -0.061 0.000 1.059 333 T CA 0.918 62.917 62.100 -0.168 0.000 1.137 333 T CB -0.059 68.673 68.868 -0.226 0.000 0.879 333 T HN 0.374 nan 8.240 nan 0.000 0.467 334 W N 1.771 123.012 121.300 -0.098 0.000 2.601 334 W HA 0.353 5.013 4.660 -0.001 0.000 0.292 334 W C 0.495 176.934 176.519 -0.133 0.000 1.153 334 W CA -0.438 56.851 57.345 -0.093 0.000 1.448 334 W CB -0.579 28.823 29.460 -0.098 0.000 1.113 334 W HN -0.146 nan 8.180 nan 0.000 0.548 335 V N 5.767 125.028 119.914 -1.089 0.000 2.644 335 V HA -0.130 3.990 4.120 -0.001 0.000 0.303 335 V C -0.634 175.006 176.094 -0.756 0.000 1.058 335 V CA 0.006 61.417 62.300 -1.482 0.000 1.228 335 V CB 0.939 32.316 31.823 -0.743 0.000 0.861 335 V HN 0.140 nan 8.190 nan 0.000 0.484 336 P HA -0.118 nan 4.420 nan 0.000 0.216 336 P C 0.491 177.688 177.300 -0.172 0.000 1.153 336 P CA 1.131 64.023 63.100 -0.347 0.000 0.848 336 P CB -0.087 31.437 31.700 -0.293 0.000 0.787 337 N N 0.102 118.702 118.700 -0.166 0.000 3.250 337 N HA 0.014 4.754 4.740 -0.001 0.000 0.307 337 N C -0.533 174.971 175.510 -0.010 0.000 1.355 337 N CA -0.697 52.308 53.050 -0.074 0.000 1.192 337 N CB -1.021 37.412 38.487 -0.089 0.000 1.478 337 N HN 0.035 nan 8.380 nan 0.000 0.543 338 F N 0.862 120.757 119.950 -0.092 0.000 2.484 338 F HA 0.522 5.049 4.527 -0.001 0.000 0.360 338 F C 1.120 176.968 175.800 0.080 0.000 1.101 338 F CA -0.167 57.816 58.000 -0.029 0.000 1.251 338 F CB 1.116 40.096 39.000 -0.034 0.000 1.132 338 F HN 0.186 nan 8.300 nan 0.000 0.570 339 G N 5.438 113.738 108.800 -0.834 0.000 2.805 339 G HA2 0.289 4.248 3.960 -0.001 0.000 0.214 339 G HA3 0.289 4.248 3.960 -0.001 0.000 0.214 339 G C -0.461 173.979 174.900 -0.767 0.000 1.220 339 G CA 0.336 45.219 45.100 -0.360 0.000 0.854 339 G HN 0.685 nan 8.290 nan 0.000 0.623 340 I N -1.183 118.886 120.570 -0.835 0.000 2.961 340 I HA 0.414 4.583 4.170 -0.001 0.000 0.303 340 I C -2.186 173.945 176.117 0.024 0.000 1.505 340 I CA -0.900 60.159 61.300 -0.402 0.000 0.964 340 I CB 2.416 40.264 38.000 -0.252 0.000 1.348 340 I HN 0.200 nan 8.210 nan 0.000 0.508 341 Q N 4.232 124.211 119.800 0.298 0.000 2.330 341 Q HA 0.364 4.703 4.340 -0.001 0.000 0.269 341 Q C -1.150 174.888 176.000 0.064 0.000 1.022 341 Q CA -0.399 55.602 55.803 0.330 0.000 0.796 341 Q CB 1.660 30.677 28.738 0.464 0.000 1.271 341 Q HN 0.517 nan 8.270 nan 0.000 0.450 342 E N 2.602 122.772 120.200 -0.049 0.000 2.360 342 E HA 0.114 4.464 4.350 -0.001 0.000 0.269 342 E C -1.194 175.296 176.600 -0.184 0.000 1.022 342 E CA -0.253 55.804 56.400 -0.571 0.000 0.887 342 E CB 0.497 30.075 29.700 -0.203 0.000 0.990 342 E HN 0.649 nan 8.360 nan 0.000 0.426 343 H N 5.122 123.954 119.070 -0.397 0.000 2.906 343 H HA 0.307 4.862 4.556 -0.001 0.000 0.324 343 H C -1.289 173.871 175.328 -0.281 0.000 0.973 343 H CA -0.688 55.247 56.048 -0.188 0.000 1.321 343 H CB 0.509 30.216 29.762 -0.091 0.000 1.535 343 H HN 0.495 nan 8.280 nan 0.000 0.518 344 M N 7.099 126.466 119.600 -0.388 0.000 2.016 344 M HA 0.288 4.768 4.480 -0.001 0.000 0.315 344 M C -2.482 173.494 176.300 -0.540 0.000 0.930 344 M CA -1.735 53.232 55.300 -0.554 0.000 0.899 344 M CB 1.592 33.884 32.600 -0.513 0.000 1.401 344 M HN 0.430 nan 8.290 nan 0.000 0.386 345 P HA -0.093 nan 4.420 nan 0.000 0.263 345 P C -0.574 176.601 177.300 -0.209 0.000 1.168 345 P CA 0.675 63.564 63.100 -0.352 0.000 0.759 345 P CB 0.322 31.835 31.700 -0.311 0.000 0.782 346 H N 0.186 119.290 119.070 0.058 0.000 2.544 346 H HA 0.176 4.731 4.556 -0.001 0.000 0.365 346 H C 0.820 176.193 175.328 0.076 0.000 1.268 346 H CA 0.085 56.181 56.048 0.079 0.000 1.400 346 H CB 0.453 30.271 29.762 0.094 0.000 1.538 346 H HN 0.370 nan 8.280 nan 0.000 0.597 347 T N -1.310 113.384 114.554 0.232 0.000 2.899 347 T HA -0.003 4.346 4.350 -0.001 0.000 0.295 347 T C 0.870 175.651 174.700 0.135 0.000 1.033 347 T CA -0.798 61.384 62.100 0.137 0.000 1.084 347 T CB 0.632 69.560 68.868 0.100 0.000 0.979 347 T HN 0.329 nan 8.240 nan 0.000 0.532 348 D N 1.185 121.644 120.400 0.100 0.000 2.182 348 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 348 D C 1.903 178.247 176.300 0.074 0.000 0.986 348 D CA 1.331 55.387 54.000 0.094 0.000 0.847 348 D CB -0.122 40.723 40.800 0.075 0.000 0.942 348 D HN 0.761 nan 8.370 nan 0.000 0.467 349 E N -0.301 119.922 120.200 0.038 0.000 2.106 349 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 349 E C 2.127 178.696 176.600 -0.052 0.000 0.984 349 E CA 1.104 57.479 56.400 -0.042 0.000 0.806 349 E CB -0.497 29.084 29.700 -0.197 0.000 0.750 349 E HN 0.151 nan 8.360 nan 0.000 0.458 350 T N 1.212 115.786 114.554 0.034 0.000 2.708 350 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 350 T C 1.177 175.965 174.700 0.147 0.000 1.037 350 T CA 1.518 63.685 62.100 0.112 0.000 1.146 350 T CB -0.377 68.580 68.868 0.149 0.000 0.865 350 T HN 0.115 nan 8.240 nan 0.000 0.435 351 D N 1.118 121.613 120.400 0.159 0.000 2.178 351 D HA -0.005 4.635 4.640 -0.001 0.000 0.201 351 D C 2.264 178.649 176.300 0.142 0.000 0.980 351 D CA 1.044 55.184 54.000 0.233 0.000 0.842 351 D CB -0.311 40.650 40.800 0.268 0.000 0.948 351 D HN 0.409 nan 8.370 nan 0.000 0.472 352 A N 0.557 123.421 122.820 0.074 0.000 1.873 352 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 352 A C 2.502 180.080 177.584 -0.010 0.000 1.186 352 A CA 1.061 53.117 52.037 0.032 0.000 0.616 352 A CB -0.712 18.316 19.000 0.047 0.000 0.823 352 A HN 0.140 nan 8.150 nan 0.000 0.442 353 V N -1.591 118.282 119.914 -0.069 0.000 2.594 353 V HA -0.144 3.976 4.120 -0.001 0.000 0.253 353 V C 0.591 176.406 176.094 -0.465 0.000 1.069 353 V CA 1.149 63.282 62.300 -0.277 0.000 1.082 353 V CB -0.830 30.734 31.823 -0.432 0.000 0.680 353 V HN 0.480 nan 8.190 nan 0.000 0.469 354 F N 1.381 121.325 119.950 -0.011 0.000 2.389 354 F HA 0.410 4.936 4.527 -0.001 0.000 0.327 354 F C -2.133 173.735 175.800 0.113 0.000 1.204 354 F CA -3.103 54.907 58.000 0.015 0.000 1.209 354 F CB 0.279 39.227 39.000 -0.085 0.000 1.460 354 F HN 0.042 nan 8.300 nan 0.000 0.537 355 P HA 0.012 nan 4.420 nan 0.000 0.266 355 P C -0.621 176.715 177.300 0.060 0.000 1.193 355 P CA 0.701 63.800 63.100 -0.002 0.000 0.770 355 P CB 0.772 32.461 31.700 -0.019 0.000 0.836 356 H N 0.495 119.517 119.070 -0.081 0.000 3.042 356 H HA 0.253 4.808 4.556 -0.001 0.000 0.346 356 H C -0.558 174.657 175.328 -0.188 0.000 1.294 356 H CA -0.759 55.205 56.048 -0.139 0.000 1.141 356 H CB 0.888 30.417 29.762 -0.388 0.000 1.872 356 H HN 0.283 nan 8.280 nan 0.000 0.541 357 D N 0.274 120.695 120.400 0.035 0.000 2.363 357 D HA 0.011 4.651 4.640 -0.001 0.000 0.214 357 D C 0.206 176.568 176.300 0.104 0.000 1.093 357 D CA -0.319 53.702 54.000 0.034 0.000 0.837 357 D CB -0.446 40.412 40.800 0.096 0.000 0.948 357 D HN 0.440 nan 8.370 nan 0.000 0.507 358 Y N 1.317 121.737 120.300 0.200 0.000 2.309 358 Y HA 0.571 5.120 4.550 -0.001 0.000 0.327 358 Y C 0.468 176.491 175.900 0.204 0.000 1.172 358 Y CA -1.458 56.698 58.100 0.093 0.000 1.280 358 Y CB 0.731 39.127 38.460 -0.107 0.000 1.234 358 Y HN -0.093 nan 8.280 nan 0.000 0.512 359 R N 3.040 123.778 120.500 0.397 0.000 2.795 359 R HA 0.627 4.967 4.340 -0.001 0.000 0.275 359 R C -2.153 174.452 176.300 0.508 0.000 0.981 359 R CA -0.821 55.513 56.100 0.390 0.000 0.917 359 R CB 1.696 32.116 30.300 0.201 0.000 1.202 359 R HN 0.725 nan 8.270 nan 0.000 0.469 360 F N 1.443 121.578 119.950 0.308 0.000 2.404 360 F HA 0.404 4.930 4.527 -0.001 0.000 0.354 360 F C -0.811 174.987 175.800 -0.002 0.000 1.122 360 F CA -0.286 57.761 58.000 0.078 0.000 1.080 360 F CB 1.487 40.466 39.000 -0.035 0.000 1.131 360 F HN 0.596 nan 8.300 nan 0.000 0.471 361 E N 4.291 124.113 120.200 -0.629 0.000 2.274 361 E HA 0.155 4.504 4.350 -0.001 0.000 0.269 361 E C -1.177 175.097 176.600 -0.544 0.000 0.891 361 E CA -0.753 55.394 56.400 -0.423 0.000 0.784 361 E CB 1.564 31.153 29.700 -0.185 0.000 1.225 361 E HN 0.651 nan 8.360 nan 0.000 0.412 362 D N 2.534 122.691 120.400 -0.405 0.000 2.697 362 D HA -0.225 4.414 4.640 -0.001 0.000 0.235 362 D C 0.781 176.881 176.300 -0.335 0.000 1.167 362 D CA 2.002 55.837 54.000 -0.275 0.000 0.656 362 D CB -1.067 39.642 40.800 -0.153 0.000 1.025 362 D HN 0.925 nan 8.370 nan 0.000 0.419 363 G N -0.379 107.939 108.800 -0.802 0.000 2.184 363 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 363 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 363 G C 0.335 174.694 174.900 -0.901 0.000 0.975 363 G CA 0.671 45.268 45.100 -0.839 0.000 0.642 363 G HN 0.739 nan 8.290 nan 0.000 0.536 364 H N -1.431 117.081 119.070 -0.930 0.000 2.731 364 H HA 0.620 5.175 4.556 -0.001 0.000 0.368 364 H C -0.630 174.321 175.328 -0.627 0.000 1.168 364 H CA -0.784 54.922 56.048 -0.569 0.000 1.181 364 H CB 1.567 31.147 29.762 -0.303 0.000 1.743 364 H HN 0.083 nan 8.280 nan 0.000 0.547 365 F N 1.033 120.921 119.950 -0.104 0.000 2.403 365 F HA 0.271 4.798 4.527 -0.001 0.000 0.326 365 F C -0.288 175.461 175.800 -0.085 0.000 1.081 365 F CA -0.908 57.050 58.000 -0.070 0.000 1.041 365 F CB 1.248 40.209 39.000 -0.065 0.000 1.234 365 F HN 0.057 nan 8.300 nan 0.000 0.503 366 L N 2.385 123.732 121.223 0.207 0.000 2.381 366 L HA 0.478 4.818 4.340 -0.001 0.000 0.274 366 L C -0.067 176.820 176.870 0.029 0.000 0.988 366 L CA -0.848 54.023 54.840 0.052 0.000 0.824 366 L CB 1.073 43.157 42.059 0.041 0.000 1.263 366 L HN 0.647 nan 8.230 nan 0.000 0.410 367 A N 2.190 124.953 122.820 -0.095 0.000 2.407 367 A HA 0.589 4.909 4.320 -0.001 0.000 0.248 367 A C 0.791 178.386 177.584 0.019 0.000 1.082 367 A CA 0.302 52.234 52.037 -0.175 0.000 0.785 367 A CB 0.297 19.115 19.000 -0.304 0.000 1.020 367 A HN 0.842 nan 8.150 nan 0.000 0.489 368 G N -0.185 108.661 108.800 0.078 0.000 2.636 368 G HA2 0.418 4.378 3.960 -0.001 0.000 0.246 368 G HA3 0.418 4.378 3.960 -0.001 0.000 0.246 368 G C 0.237 175.350 174.900 0.354 0.000 1.216 368 G CA -0.259 44.979 45.100 0.230 0.000 0.854 368 G HN 0.687 nan 8.290 nan 0.000 0.572 369 E N -0.327 120.027 120.200 0.257 0.000 2.526 369 E HA 0.109 4.458 4.350 -0.001 0.000 0.208 369 E C 0.554 177.241 176.600 0.145 0.000 0.997 369 E CA -0.015 56.525 56.400 0.233 0.000 0.961 369 E CB 0.638 30.441 29.700 0.170 0.000 1.030 369 E HN 0.261 nan 8.360 nan 0.000 0.483 370 S N 2.709 118.498 115.700 0.149 0.000 2.565 370 S HA 0.293 4.762 4.470 -0.001 0.000 0.274 370 S C -2.392 172.237 174.600 0.048 0.000 1.309 370 S CA -1.077 57.175 58.200 0.086 0.000 1.043 370 S CB 0.935 64.190 63.200 0.091 0.000 0.939 370 S HN -0.052 nan 8.310 nan 0.000 0.504 371 P HA 0.264 nan 4.420 nan 0.000 0.265 371 P C 0.705 177.960 177.300 -0.076 0.000 1.187 371 P CA 1.250 64.317 63.100 -0.055 0.000 0.766 371 P CB 0.103 31.768 31.700 -0.059 0.000 0.820 372 G N 2.757 111.485 108.800 -0.120 0.000 2.587 372 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.212 372 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.212 372 G C 0.271 175.086 174.900 -0.142 0.000 1.327 372 G CA 0.204 45.200 45.100 -0.174 0.000 0.898 372 G HN 0.722 nan 8.290 nan 0.000 0.551 373 H N -0.304 118.773 119.070 0.012 0.000 2.539 373 H HA 0.456 5.011 4.556 -0.001 0.000 0.267 373 H C 2.003 177.535 175.328 0.340 0.000 0.982 373 H CA 0.918 57.017 56.048 0.086 0.000 1.146 373 H CB -0.150 29.714 29.762 0.169 0.000 1.382 373 H HN 2.371 nan 8.280 nan 0.000 0.577 374 G N -0.215 108.813 108.800 0.380 0.000 2.148 374 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.254 374 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.254 374 G C -0.209 174.926 174.900 0.392 0.000 0.981 374 G CA 0.355 45.675 45.100 0.366 0.000 0.670 374 G HN 0.456 nan 8.290 nan 0.000 0.528 375 V N 0.023 120.266 119.914 0.549 0.000 2.769 375 V HA 0.841 4.961 4.120 -0.001 0.000 0.312 375 V C -0.246 176.093 176.094 0.408 0.000 1.061 375 V CA -0.794 61.773 62.300 0.445 0.000 0.931 375 V CB 2.089 34.124 31.823 0.353 0.000 1.010 375 V HN 0.270 nan 8.190 nan 0.000 0.433 376 D N 1.190 121.785 120.400 0.324 0.000 2.610 376 D HA 0.562 5.202 4.640 -0.001 0.000 0.271 376 D C -1.488 174.961 176.300 0.249 0.000 1.174 376 D CA -0.429 53.739 54.000 0.281 0.000 0.949 376 D CB 2.922 43.846 40.800 0.208 0.000 1.430 376 D HN 0.527 nan 8.370 nan 0.000 0.467 377 I N 1.149 121.801 120.570 0.137 0.000 2.466 377 I HA 0.199 4.369 4.170 -0.001 0.000 0.289 377 I C -1.102 174.966 176.117 -0.082 0.000 1.026 377 I CA -0.606 60.670 61.300 -0.040 0.000 1.078 377 I CB 1.631 39.613 38.000 -0.030 0.000 1.249 377 I HN 0.128 nan 8.210 nan 0.000 0.429 378 D N 7.224 127.539 120.400 -0.141 0.000 2.402 378 D HA 0.069 4.709 4.640 -0.001 0.000 0.235 378 D C 0.892 177.146 176.300 -0.077 0.000 1.226 378 D CA 0.200 54.153 54.000 -0.078 0.000 0.918 378 D CB 0.942 41.704 40.800 -0.063 0.000 1.043 378 D HN 0.611 nan 8.370 nan 0.000 0.506 379 E N 2.368 122.545 120.200 -0.039 0.000 2.118 379 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 379 E C 1.404 178.004 176.600 -0.000 0.000 0.992 379 E CA 0.808 57.203 56.400 -0.007 0.000 0.804 379 E CB 0.304 30.021 29.700 0.029 0.000 0.741 379 E HN 0.645 nan 8.360 nan 0.000 0.458 380 E N 0.718 120.915 120.200 -0.006 0.000 2.017 380 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 380 E C 2.191 178.789 176.600 -0.003 0.000 0.997 380 E CA 0.753 57.150 56.400 -0.006 0.000 0.804 380 E CB -0.015 29.680 29.700 -0.009 0.000 0.757 380 E HN 0.093 nan 8.360 nan 0.000 0.448 381 L N 1.043 122.269 121.223 0.005 0.000 2.079 381 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 381 L C 2.226 179.160 176.870 0.107 0.000 1.081 381 L CA 2.201 57.066 54.840 0.041 0.000 0.752 381 L CB -0.867 41.225 42.059 0.056 0.000 0.896 381 L HN 0.188 nan 8.230 nan 0.000 0.433 382 A N -0.513 122.343 122.820 0.059 0.000 1.933 382 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 382 A C 2.438 180.099 177.584 0.128 0.000 1.175 382 A CA 1.672 53.764 52.037 0.092 0.000 0.628 382 A CB -1.085 17.901 19.000 -0.024 0.000 0.814 382 A HN 0.569 nan 8.150 nan 0.000 0.444 383 A N -0.038 122.817 122.820 0.059 0.000 2.019 383 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 383 A C 1.916 179.498 177.584 -0.004 0.000 1.164 383 A CA 1.555 53.614 52.037 0.037 0.000 0.644 383 A CB -0.387 18.619 19.000 0.011 0.000 0.805 383 A HN 0.573 nan 8.150 nan 0.000 0.449 384 K N -1.544 118.809 120.400 -0.078 0.000 2.525 384 K HA 0.004 4.324 4.320 -0.001 0.000 0.192 384 K C -0.887 175.453 176.600 -0.433 0.000 1.029 384 K CA 0.446 56.566 56.287 -0.277 0.000 1.029 384 K CB -0.024 32.226 32.500 -0.417 0.000 0.814 384 K HN 0.597 nan 8.250 nan 0.000 0.503 385 Y N 1.413 121.734 120.300 0.035 0.000 2.787 385 Y HA 0.215 4.764 4.550 -0.001 0.000 0.352 385 Y C -2.404 173.538 175.900 0.071 0.000 1.027 385 Y CA -3.163 54.968 58.100 0.051 0.000 1.219 385 Y CB 0.690 39.188 38.460 0.064 0.000 1.110 385 Y HN -0.031 nan 8.280 nan 0.000 0.614 386 P HA -0.072 nan 4.420 nan 0.000 0.272 386 P C -0.247 177.163 177.300 0.182 0.000 1.223 386 P CA -0.112 63.084 63.100 0.160 0.000 0.784 386 P CB 1.181 32.943 31.700 0.103 0.000 0.923 387 Y N 1.682 122.031 120.300 0.082 0.000 2.788 387 Y HA -0.011 4.539 4.550 -0.001 0.000 0.341 387 Y C 0.487 176.416 175.900 0.049 0.000 1.258 387 Y CA 0.940 59.079 58.100 0.065 0.000 1.503 387 Y CB 0.337 38.832 38.460 0.058 0.000 1.325 387 Y HN 0.431 nan 8.280 nan 0.000 0.614 388 E N 0.000 119.724 120.200 -0.793 0.000 2.725 388 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 388 E CA 0.000 56.043 56.400 -0.595 0.000 0.976 388 E CB 0.000 29.538 29.700 -0.270 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440