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 2w3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 4.742 124.931 120.200 -0.018 0.000 2.224 2 E HA 0.743 5.094 4.350 0.000 0.000 0.265 2 E C -1.617 174.960 176.600 -0.037 0.000 0.878 2 E CA -0.705 55.684 56.400 -0.019 0.000 0.759 2 E CB 1.588 31.281 29.700 -0.011 0.000 1.164 2 E HN 0.603 nan 8.360 nan 0.000 0.414 3 I N 0.678 121.231 120.570 -0.029 0.000 2.957 3 I HA 0.958 5.128 4.170 0.000 0.000 0.310 3 I C -0.903 175.226 176.117 0.020 0.000 1.063 3 I CA -1.022 60.269 61.300 -0.015 0.000 1.033 3 I CB 2.196 40.178 38.000 -0.030 0.000 1.230 3 I HN 0.513 nan 8.210 nan 0.000 0.447 4 A N 3.121 125.979 122.820 0.064 0.000 2.454 4 A HA 0.968 5.288 4.320 0.000 0.000 0.302 4 A C -1.085 176.616 177.584 0.194 0.000 1.079 4 A CA -0.532 51.519 52.037 0.023 0.000 0.731 4 A CB 1.375 20.405 19.000 0.050 0.000 1.299 4 A HN 1.041 nan 8.150 nan 0.000 0.413 5 F N -1.301 118.649 119.950 -0.001 0.000 2.770 5 F HA 0.609 5.136 4.527 -0.001 0.000 0.313 5 F C -1.555 174.033 175.800 -0.354 0.000 1.154 5 F CA -1.076 56.820 58.000 -0.173 0.000 0.923 5 F CB 1.217 40.099 39.000 -0.197 0.000 1.301 5 F HN 0.394 nan 8.300 nan 0.000 0.449 6 L N 3.285 124.216 121.223 -0.486 0.000 2.352 6 L HA 0.491 4.831 4.340 0.000 0.000 0.272 6 L C -0.743 176.073 176.870 -0.090 0.000 1.109 6 L CA -0.573 53.981 54.840 -0.477 0.000 0.952 6 L CB 0.251 41.803 42.059 -0.844 0.000 1.314 6 L HN 0.664 nan 8.230 nan 0.000 0.427 7 L N 5.009 126.257 121.223 0.042 0.000 2.385 7 L HA 0.298 4.638 4.340 0.000 0.000 0.281 7 L C 0.466 177.385 176.870 0.081 0.000 1.106 7 L CA 0.429 55.371 54.840 0.170 0.000 0.856 7 L CB -0.441 41.802 42.059 0.308 0.000 1.186 7 L HN 0.662 nan 8.230 nan 0.000 0.453 8 N N 4.657 123.401 118.700 0.073 0.000 2.725 8 N HA -0.222 4.518 4.740 0.000 0.000 0.251 8 N C 0.956 176.500 175.510 0.057 0.000 1.031 8 N CA 1.161 54.253 53.050 0.069 0.000 0.720 8 N CB -1.190 37.341 38.487 0.073 0.000 0.930 8 N HN 1.166 nan 8.380 nan 0.000 0.543 9 G N -1.049 107.772 108.800 0.037 0.000 2.176 9 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 9 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 9 G C -0.225 174.687 174.900 0.020 0.000 0.979 9 G CA 0.583 45.707 45.100 0.040 0.000 0.641 9 G HN 0.547 nan 8.290 nan 0.000 0.530 10 E N 0.805 121.002 120.200 -0.004 0.000 2.256 10 E HA 0.484 4.834 4.350 0.000 0.000 0.268 10 E C 0.239 176.804 176.600 -0.058 0.000 0.877 10 E CA -0.252 56.143 56.400 -0.009 0.000 0.757 10 E CB 1.470 31.171 29.700 0.002 0.000 1.183 10 E HN 0.343 nan 8.360 nan 0.000 0.418 11 T N 0.786 115.322 114.554 -0.030 0.000 2.928 11 T HA 0.306 4.656 4.350 0.000 0.000 0.305 11 T C 0.057 174.667 174.700 -0.150 0.000 1.035 11 T CA -0.461 61.606 62.100 -0.055 0.000 1.145 11 T CB 0.818 69.743 68.868 0.094 0.000 0.963 11 T HN 0.326 nan 8.240 nan 0.000 0.545 12 R N 1.608 121.896 120.500 -0.353 0.000 2.575 12 R HA 0.466 4.806 4.340 0.000 0.000 0.293 12 R C -1.022 174.967 176.300 -0.518 0.000 0.983 12 R CA -0.708 55.129 56.100 -0.439 0.000 0.887 12 R CB 1.349 31.312 30.300 -0.563 0.000 1.184 12 R HN 0.767 nan 8.270 nan 0.000 0.445 13 R N 3.087 123.440 120.500 -0.245 0.000 2.343 13 R HA 0.568 4.908 4.340 0.000 0.000 0.320 13 R C -0.907 175.355 176.300 -0.064 0.000 0.956 13 R CA -0.954 55.054 56.100 -0.153 0.000 0.836 13 R CB 1.978 32.236 30.300 -0.071 0.000 1.151 13 R HN 0.301 nan 8.270 nan 0.000 0.450 14 V N 2.975 122.872 119.914 -0.029 0.000 2.628 14 V HA 0.415 4.535 4.120 0.000 0.000 0.306 14 V C 0.170 176.296 176.094 0.053 0.000 1.045 14 V CA -0.948 61.396 62.300 0.073 0.000 0.905 14 V CB 2.096 33.982 31.823 0.104 0.000 0.997 14 V HN 0.651 nan 8.190 nan 0.000 0.436 15 R N 3.594 124.143 120.500 0.081 0.000 2.522 15 R HA 0.468 4.808 4.340 0.000 0.000 0.290 15 R C -0.619 175.718 176.300 0.062 0.000 1.216 15 R CA -0.401 55.733 56.100 0.057 0.000 1.250 15 R CB 0.199 30.534 30.300 0.058 0.000 1.143 15 R HN 0.676 nan 8.270 nan 0.000 0.553 16 I N 4.007 124.597 120.570 0.033 0.000 2.578 16 I HA -0.083 4.087 4.170 0.000 0.000 0.286 16 I C 1.060 177.203 176.117 0.044 0.000 1.126 16 I CA 0.770 62.087 61.300 0.028 0.000 1.380 16 I CB 0.750 38.739 38.000 -0.018 0.000 1.408 16 I HN 0.619 nan 8.210 nan 0.000 0.532 17 E N 3.030 123.268 120.200 0.062 0.000 2.332 17 E HA 0.009 4.359 4.350 0.000 0.000 0.202 17 E C -0.105 176.537 176.600 0.071 0.000 0.877 17 E CA 0.123 56.562 56.400 0.064 0.000 0.979 17 E CB 0.490 30.229 29.700 0.065 0.000 0.969 17 E HN 0.513 nan 8.360 nan 0.000 0.495 18 D N 1.453 121.900 120.400 0.079 0.000 2.427 18 D HA 0.090 4.730 4.640 0.000 0.000 0.226 18 D C -1.770 174.582 176.300 0.087 0.000 1.076 18 D CA -2.372 51.679 54.000 0.085 0.000 0.849 18 D CB 1.510 42.363 40.800 0.089 0.000 1.052 18 D HN -0.124 nan 8.370 nan 0.000 0.515 19 P HA -0.003 nan 4.420 nan 0.000 0.236 19 P C 1.083 178.491 177.300 0.181 0.000 1.177 19 P CA 0.367 63.550 63.100 0.138 0.000 0.773 19 P CB 0.502 32.322 31.700 0.199 0.000 0.878 20 T N -1.253 113.386 114.554 0.142 0.000 3.081 20 T HA 0.001 4.351 4.350 0.000 0.000 0.255 20 T C 0.901 175.662 174.700 0.103 0.000 1.113 20 T CA -0.041 62.139 62.100 0.133 0.000 1.082 20 T CB -0.423 68.510 68.868 0.108 0.000 0.939 20 T HN 0.099 nan 8.240 nan 0.000 0.506 21 Q N 2.606 122.461 119.800 0.092 0.000 2.263 21 Q HA 0.088 4.428 4.340 0.000 0.000 0.289 21 Q C 0.094 176.132 176.000 0.064 0.000 1.061 21 Q CA -0.199 55.657 55.803 0.088 0.000 0.927 21 Q CB 0.512 29.320 28.738 0.116 0.000 1.154 21 Q HN 0.503 nan 8.270 nan 0.000 0.378 22 S N 3.219 118.959 115.700 0.066 0.000 2.585 22 S HA 0.011 4.481 4.470 0.000 0.000 0.273 22 S C 0.929 175.562 174.600 0.054 0.000 1.339 22 S CA -0.755 57.470 58.200 0.041 0.000 1.028 22 S CB 0.941 64.164 63.200 0.038 0.000 0.906 22 S HN 0.757 nan 8.310 nan 0.000 0.528 23 L N 2.275 123.497 121.223 -0.001 0.000 2.083 23 L HA 0.043 4.384 4.340 0.000 0.000 0.209 23 L C 2.122 179.052 176.870 0.100 0.000 1.083 23 L CA 1.672 56.510 54.840 -0.002 0.000 0.752 23 L CB -1.180 40.815 42.059 -0.105 0.000 0.899 23 L HN 0.891 nan 8.230 nan 0.000 0.433 24 L N -0.428 120.832 121.223 0.062 0.000 1.989 24 L HA -0.219 4.122 4.340 0.000 0.000 0.211 24 L C 2.378 179.304 176.870 0.093 0.000 1.071 24 L CA 1.920 56.799 54.840 0.065 0.000 0.749 24 L CB -0.759 41.322 42.059 0.037 0.000 0.890 24 L HN 0.365 nan 8.230 nan 0.000 0.431 25 E N -1.194 119.068 120.200 0.102 0.000 2.077 25 E HA -0.288 4.062 4.350 0.000 0.000 0.193 25 E C 1.881 178.556 176.600 0.125 0.000 0.989 25 E CA 1.746 58.204 56.400 0.097 0.000 0.800 25 E CB -0.519 29.238 29.700 0.094 0.000 0.746 25 E HN 0.724 nan 8.360 nan 0.000 0.452 26 W N 1.786 123.086 121.300 -0.001 0.000 2.333 26 W HA -0.197 4.467 4.660 0.006 0.000 0.316 26 W C 1.993 178.520 176.519 0.013 0.000 1.215 26 W CA 1.445 58.795 57.345 0.008 0.000 1.278 26 W CB -0.363 29.098 29.460 0.002 0.000 1.154 26 W HN -0.050 nan 8.180 nan 0.000 0.486 27 L N 0.334 121.722 121.223 0.275 0.000 2.042 27 L HA -0.237 4.103 4.340 0.000 0.000 0.210 27 L C 2.746 179.562 176.870 -0.090 0.000 1.076 27 L CA 1.718 56.614 54.840 0.092 0.000 0.749 27 L CB -0.840 41.334 42.059 0.191 0.000 0.893 27 L HN -0.034 nan 8.230 nan 0.000 0.432 28 R N -0.379 120.096 120.500 -0.042 0.000 2.092 28 R HA -0.072 4.268 4.340 0.000 0.000 0.231 28 R C 2.386 178.624 176.300 -0.103 0.000 1.119 28 R CA 1.133 57.201 56.100 -0.054 0.000 0.970 28 R CB -0.419 29.874 30.300 -0.012 0.000 0.864 28 R HN 0.341 nan 8.270 nan 0.000 0.440 29 A N 1.331 124.065 122.820 -0.143 0.000 1.972 29 A HA -0.140 4.180 4.320 0.000 0.000 0.219 29 A C 1.752 179.176 177.584 -0.267 0.000 1.169 29 A CA 1.161 53.090 52.037 -0.180 0.000 0.635 29 A CB -0.139 18.753 19.000 -0.181 0.000 0.810 29 A HN 0.136 nan 8.150 nan 0.000 0.446 30 E N -1.242 118.710 120.200 -0.414 0.000 2.418 30 E HA 0.048 4.399 4.350 0.000 0.000 0.197 30 E C 1.375 177.839 176.600 -0.226 0.000 1.026 30 E CA 0.794 56.936 56.400 -0.430 0.000 0.862 30 E CB -0.242 29.049 29.700 -0.682 0.000 0.799 30 E HN 0.825 nan 8.360 nan 0.000 0.518 31 G N 1.054 109.757 108.800 -0.161 0.000 2.157 31 G HA2 -0.272 3.689 3.960 0.000 0.000 0.239 31 G HA3 -0.272 3.689 3.960 0.000 0.000 0.239 31 G C 0.390 175.247 174.900 -0.071 0.000 0.982 31 G CA 0.153 45.196 45.100 -0.096 0.000 0.650 31 G HN 0.265 nan 8.290 nan 0.000 0.527 32 L N 1.860 123.036 121.223 -0.077 0.000 2.437 32 L HA 0.269 4.609 4.340 0.000 0.000 0.243 32 L C 1.958 178.810 176.870 -0.030 0.000 1.346 32 L CA 0.420 55.237 54.840 -0.037 0.000 1.233 32 L CB 0.308 42.363 42.059 -0.008 0.000 1.436 32 L HN 0.217 nan 8.230 nan 0.000 0.416 33 T N 0.311 114.846 114.554 -0.032 0.000 3.072 33 T HA -0.049 4.301 4.350 0.000 0.000 0.266 33 T C 1.869 176.544 174.700 -0.042 0.000 1.127 33 T CA 1.210 63.293 62.100 -0.029 0.000 1.107 33 T CB 0.102 68.958 68.868 -0.020 0.000 0.910 33 T HN 0.740 nan 8.240 nan 0.000 0.513 34 G N 0.845 109.619 108.800 -0.043 0.000 2.442 34 G HA2 -0.106 3.855 3.960 0.000 0.000 0.219 34 G HA3 -0.106 3.855 3.960 0.000 0.000 0.219 34 G C 0.808 175.652 174.900 -0.093 0.000 1.141 34 G CA 0.684 45.747 45.100 -0.061 0.000 0.763 34 G HN 0.481 nan 8.290 nan 0.000 0.554 35 T N 2.500 117.014 114.554 -0.067 0.000 2.799 35 T HA 0.374 4.724 4.350 0.000 0.000 0.296 35 T C 0.093 174.732 174.700 -0.102 0.000 0.947 35 T CA -0.094 61.961 62.100 -0.076 0.000 1.141 35 T CB 1.293 70.143 68.868 -0.030 0.000 0.891 35 T HN -0.005 nan 8.240 nan 0.000 0.533 36 K N 2.544 122.841 120.400 -0.171 0.000 2.139 36 K HA 0.390 4.710 4.320 0.000 0.000 0.243 36 K C 0.078 176.655 176.600 -0.038 0.000 0.983 36 K CA -0.725 55.437 56.287 -0.207 0.000 0.890 36 K CB 1.551 33.643 32.500 -0.679 0.000 1.090 36 K HN 0.641 nan 8.250 nan 0.000 0.445 37 E N 0.258 120.514 120.200 0.093 0.000 2.113 37 E HA 0.323 4.673 4.350 0.000 0.000 0.273 37 E C 0.165 176.905 176.600 0.233 0.000 0.924 37 E CA -0.403 56.075 56.400 0.129 0.000 0.764 37 E CB 0.848 30.611 29.700 0.104 0.000 1.104 37 E HN 0.763 nan 8.360 nan 0.000 0.406 38 G N 2.465 111.375 108.800 0.183 0.000 2.673 38 G HA2 -0.059 3.901 3.960 0.000 0.000 0.208 38 G HA3 -0.059 3.901 3.960 0.000 0.000 0.208 38 G C 0.987 175.949 174.900 0.103 0.000 1.128 38 G CA 0.812 46.030 45.100 0.197 0.000 0.805 38 G HN 0.711 nan 8.290 nan 0.000 0.526 39 C N -3.741 115.605 119.300 0.076 0.000 4.543 39 C HA 0.427 4.887 4.460 0.000 0.000 0.546 39 C C 1.028 176.045 174.990 0.045 0.000 1.292 39 C CA 0.351 59.401 59.018 0.052 0.000 2.519 39 C CB -0.424 27.342 27.740 0.044 0.000 3.583 39 C HN 0.406 nan 8.230 nan 0.000 0.489 40 N N 1.421 120.147 118.700 0.044 0.000 2.829 40 N HA -0.204 4.536 4.740 0.000 0.000 0.250 40 N C 0.203 175.730 175.510 0.030 0.000 1.090 40 N CA 1.170 54.242 53.050 0.037 0.000 0.781 40 N CB -0.699 37.814 38.487 0.042 0.000 1.124 40 N HN 0.847 nan 8.380 nan 0.000 0.559 41 E N -1.029 119.186 120.200 0.026 0.000 2.641 41 E HA 0.184 4.534 4.350 0.000 0.000 0.224 41 E C 1.007 177.615 176.600 0.014 0.000 0.951 41 E CA 0.507 56.921 56.400 0.023 0.000 1.102 41 E CB 0.631 30.349 29.700 0.029 0.000 1.091 41 E HN 0.467 nan 8.360 nan 0.000 0.507 42 G N 1.823 110.629 108.800 0.009 0.000 2.148 42 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 42 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 42 G C 0.613 175.516 174.900 0.005 0.000 0.981 42 G CA 0.689 45.791 45.100 0.003 0.000 0.670 42 G HN 0.359 nan 8.290 nan 0.000 0.528 43 D N -0.800 119.606 120.400 0.010 0.000 2.323 43 D HA 0.022 4.662 4.640 0.000 0.000 0.218 43 D C 2.589 178.895 176.300 0.010 0.000 0.973 43 D CA 1.352 55.359 54.000 0.013 0.000 0.890 43 D CB 0.082 40.894 40.800 0.020 0.000 1.011 43 D HN 0.671 nan 8.370 nan 0.000 0.499 44 C N -1.305 118.001 119.300 0.010 0.000 2.611 44 C HA 0.550 5.010 4.460 0.000 0.000 0.282 44 C C 1.856 176.818 174.990 -0.046 0.000 1.321 44 C CA 0.758 59.781 59.018 0.009 0.000 1.747 44 C CB 0.035 27.801 27.740 0.043 0.000 2.124 44 C HN 0.371 nan 8.230 nan 0.000 0.531 45 G N 0.730 109.494 108.800 -0.060 0.000 2.148 45 G HA2 -0.102 3.858 3.960 0.000 0.000 0.254 45 G HA3 -0.102 3.858 3.960 0.000 0.000 0.254 45 G C 1.097 175.913 174.900 -0.140 0.000 0.981 45 G CA 0.637 45.667 45.100 -0.117 0.000 0.670 45 G HN 1.419 nan 8.290 nan 0.000 0.528 46 A N -0.402 122.370 122.820 -0.080 0.000 2.066 46 A HA 0.185 4.505 4.320 0.000 0.000 0.218 46 A C 2.440 179.965 177.584 -0.098 0.000 1.157 46 A CA 2.316 54.302 52.037 -0.084 0.000 0.670 46 A CB -0.698 18.300 19.000 -0.002 0.000 0.804 46 A HN 1.817 nan 8.150 nan 0.000 0.453 47 C N -1.714 117.547 119.300 -0.065 0.000 2.780 47 C HA 0.348 4.808 4.460 0.000 0.000 0.287 47 C C 0.755 175.711 174.990 -0.057 0.000 1.288 47 C CA -0.467 58.518 59.018 -0.054 0.000 1.713 47 C CB -2.148 25.577 27.740 -0.025 0.000 1.955 47 C HN 0.314 nan 8.230 nan 0.000 0.613 48 T N 3.251 117.760 114.554 -0.074 0.000 2.822 48 T HA 0.347 4.698 4.350 0.000 0.000 0.288 48 T C 0.365 175.032 174.700 -0.055 0.000 0.991 48 T CA 0.800 62.859 62.100 -0.069 0.000 1.176 48 T CB 0.139 68.953 68.868 -0.089 0.000 0.951 48 T HN 0.822 nan 8.240 nan 0.000 0.526 49 V N 1.844 121.728 119.914 -0.050 0.000 2.960 49 V HA 0.711 4.831 4.120 0.000 0.000 0.315 49 V C -0.333 175.733 176.094 -0.047 0.000 1.087 49 V CA -1.449 60.825 62.300 -0.044 0.000 0.982 49 V CB 2.229 34.024 31.823 -0.046 0.000 1.039 49 V HN 0.851 nan 8.190 nan 0.000 0.437 50 M N 4.790 124.366 119.600 -0.040 0.000 2.044 50 M HA 0.608 5.088 4.480 0.000 0.000 0.333 50 M C -0.816 175.455 176.300 -0.049 0.000 1.004 50 M CA -0.700 54.577 55.300 -0.039 0.000 0.954 50 M CB 0.801 33.386 32.600 -0.026 0.000 1.468 50 M HN 0.876 nan 8.290 nan 0.000 0.414 51 I N 1.757 122.290 120.570 -0.062 0.000 2.566 51 I HA 0.694 4.864 4.170 0.000 0.000 0.303 51 I C -0.688 175.395 176.117 -0.056 0.000 0.983 51 I CA -0.808 60.447 61.300 -0.075 0.000 1.235 51 I CB 1.582 39.521 38.000 -0.103 0.000 1.386 51 I HN 0.785 nan 8.210 nan 0.000 0.494 52 R N 2.380 122.850 120.500 -0.050 0.000 2.740 52 R HA 0.533 4.873 4.340 0.000 0.000 0.273 52 R C -1.938 174.356 176.300 -0.009 0.000 0.998 52 R CA -0.288 55.795 56.100 -0.027 0.000 0.900 52 R CB 2.069 32.360 30.300 -0.015 0.000 1.223 52 R HN 1.045 nan 8.270 nan 0.000 0.466 53 D N 1.533 121.934 120.400 0.003 0.000 3.376 53 D HA 0.187 4.827 4.640 0.000 0.000 0.344 53 D C 0.352 176.663 176.300 0.018 0.000 1.428 53 D CA -0.114 53.903 54.000 0.028 0.000 0.949 53 D CB -0.210 40.593 40.800 0.006 0.000 1.451 53 D HN 0.389 nan 8.370 nan 0.000 0.578 54 A N 0.000 122.828 122.820 0.013 0.000 1.940 54 A HA 0.169 4.489 4.320 0.000 0.000 0.219 54 A C 2.124 179.701 177.584 -0.012 0.000 1.176 54 A CA 2.993 55.031 52.037 0.002 0.000 0.631 54 A CB -1.406 17.591 19.000 -0.004 0.000 0.814 54 A HN 0.787 nan 8.150 nan 0.000 0.446 55 A N -1.835 120.972 122.820 -0.023 0.000 2.067 55 A HA 0.404 4.724 4.320 0.000 0.000 0.219 55 A C 1.607 179.174 177.584 -0.027 0.000 1.158 55 A CA 1.919 53.937 52.037 -0.032 0.000 0.661 55 A CB -0.744 18.229 19.000 -0.046 0.000 0.801 55 A HN 1.993 nan 8.150 nan 0.000 0.452 56 G N -1.718 107.069 108.800 -0.022 0.000 2.225 56 G HA2 0.336 4.296 3.960 0.000 0.000 0.203 56 G HA3 0.336 4.296 3.960 0.000 0.000 0.203 56 G C -0.265 174.621 174.900 -0.022 0.000 1.335 56 G CA 0.143 45.230 45.100 -0.020 0.000 1.183 56 G HN 1.571 nan 8.290 nan 0.000 0.488 57 S N -0.192 115.493 115.700 -0.024 0.000 2.538 57 S HA 0.882 5.352 4.470 0.000 0.000 0.288 57 S C -0.446 174.138 174.600 -0.027 0.000 1.108 57 S CA -0.012 58.173 58.200 -0.025 0.000 0.971 57 S CB 2.316 65.504 63.200 -0.020 0.000 1.041 57 S HN 1.519 nan 8.310 nan 0.000 0.483 58 R N 0.634 121.115 120.500 -0.032 0.000 2.710 58 R HA 0.793 5.133 4.340 0.000 0.000 0.270 58 R C -1.326 174.954 176.300 -0.034 0.000 1.021 58 R CA -1.169 54.912 56.100 -0.031 0.000 0.889 58 R CB 1.366 31.643 30.300 -0.038 0.000 1.243 58 R HN 0.770 nan 8.270 nan 0.000 0.464 59 A N 1.668 124.472 122.820 -0.027 0.000 2.301 59 A HA 0.608 4.929 4.320 0.000 0.000 0.298 59 A C 0.195 177.755 177.584 -0.039 0.000 1.185 59 A CA -0.486 51.532 52.037 -0.032 0.000 0.830 59 A CB 0.770 19.757 19.000 -0.021 0.000 1.112 59 A HN 0.735 nan 8.150 nan 0.000 0.508 60 V N 0.205 120.090 119.914 -0.048 0.000 3.160 60 V HA 0.589 4.709 4.120 0.000 0.000 0.310 60 V C -0.697 175.366 176.094 -0.051 0.000 1.181 60 V CA -1.482 60.787 62.300 -0.051 0.000 1.047 60 V CB 2.070 33.855 31.823 -0.064 0.000 1.068 60 V HN 0.704 nan 8.190 nan 0.000 0.441 61 N N 1.454 120.126 118.700 -0.045 0.000 2.408 61 N HA 0.458 5.198 4.740 0.000 0.000 0.257 61 N C 1.008 176.493 175.510 -0.042 0.000 1.064 61 N CA 0.391 53.416 53.050 -0.041 0.000 0.952 61 N CB 1.775 40.244 38.487 -0.029 0.000 1.093 61 N HN 1.016 nan 8.380 nan 0.000 0.490 62 A N 1.695 124.492 122.820 -0.039 0.000 2.019 62 A HA -0.173 4.147 4.320 0.000 0.000 0.219 62 A C 2.243 179.816 177.584 -0.019 0.000 1.164 62 A CA 1.300 53.317 52.037 -0.034 0.000 0.644 62 A CB -0.568 18.420 19.000 -0.020 0.000 0.805 62 A HN 0.868 nan 8.150 nan 0.000 0.449 63 C N -1.677 117.617 119.300 -0.010 0.000 2.464 63 C HA 0.250 4.711 4.460 0.000 0.000 0.278 63 C C 2.300 177.286 174.990 -0.006 0.000 1.375 63 C CA 0.622 59.641 59.018 0.003 0.000 1.761 63 C CB -1.502 26.245 27.740 0.011 0.000 1.944 63 C HN 0.467 nan 8.230 nan 0.000 0.509 64 L N -0.171 121.040 121.223 -0.020 0.000 2.127 64 L HA 0.180 4.520 4.340 0.000 0.000 0.203 64 L C 1.695 178.546 176.870 -0.032 0.000 1.080 64 L CA 0.451 55.273 54.840 -0.030 0.000 0.768 64 L CB -0.400 41.639 42.059 -0.033 0.000 0.924 64 L HN 0.316 nan 8.230 nan 0.000 0.444 65 M N 1.072 120.647 119.600 -0.042 0.000 2.219 65 M HA 0.172 4.652 4.480 0.000 0.000 0.353 65 M C -0.465 175.800 176.300 -0.059 0.000 1.304 65 M CA 0.564 55.828 55.300 -0.060 0.000 1.115 65 M CB 0.768 33.310 32.600 -0.097 0.000 1.664 65 M HN 0.012 nan 8.290 nan 0.000 0.459 66 M N 4.168 123.740 119.600 -0.047 0.000 2.478 66 M HA 0.246 4.727 4.480 0.000 0.000 0.327 66 M C 0.848 177.017 176.300 -0.219 0.000 1.187 66 M CA -0.589 54.678 55.300 -0.055 0.000 1.022 66 M CB 1.478 34.144 32.600 0.109 0.000 1.629 66 M HN 0.769 nan 8.290 nan 0.000 0.461 67 L N 2.006 123.082 121.223 -0.244 0.000 1.978 67 L HA -0.205 4.136 4.340 0.000 0.000 0.218 67 L C -0.617 175.989 176.870 -0.440 0.000 1.075 67 L CA 2.019 56.632 54.840 -0.379 0.000 0.767 67 L CB -1.562 40.282 42.059 -0.359 0.000 0.890 67 L HN 0.586 nan 8.230 nan 0.000 0.434 68 P HA -0.220 nan 4.420 nan 0.000 0.219 68 P C 1.282 178.261 177.300 -0.535 0.000 1.144 68 P CA 1.345 64.073 63.100 -0.619 0.000 0.806 68 P CB -0.072 31.014 31.700 -1.023 0.000 0.771 69 Q N -0.795 118.680 119.800 -0.541 0.000 2.230 69 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 69 Q C 1.956 177.856 176.000 -0.166 0.000 0.963 69 Q CA 0.934 56.568 55.803 -0.282 0.000 0.866 69 Q CB -0.453 28.127 28.738 -0.264 0.000 0.931 69 Q HN 0.437 nan 8.270 nan 0.000 0.452 70 I N -2.591 117.822 120.570 -0.262 0.000 3.735 70 I HA 0.297 4.468 4.170 0.000 0.000 0.310 70 I C 0.522 176.555 176.117 -0.141 0.000 1.270 70 I CA -0.573 60.559 61.300 -0.279 0.000 1.207 70 I CB -0.033 37.651 38.000 -0.526 0.000 1.013 70 I HN -0.216 nan 8.210 nan 0.000 0.452 71 A N 1.922 124.719 122.820 -0.039 0.000 2.566 71 A HA 0.376 4.697 4.320 0.000 0.000 0.245 71 A C 1.538 179.212 177.584 0.151 0.000 1.056 71 A CA 0.623 52.683 52.037 0.039 0.000 0.757 71 A CB -0.878 18.043 19.000 -0.132 0.000 0.979 71 A HN 1.213 nan 8.150 nan 0.000 0.508 72 G N 2.106 111.032 108.800 0.211 0.000 2.198 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 72 G C 0.150 175.235 174.900 0.308 0.000 1.025 72 G CA 1.001 46.281 45.100 0.300 0.000 0.769 72 G HN 0.904 nan 8.290 nan 0.000 0.507 73 K N -0.886 119.630 120.400 0.193 0.000 2.316 73 K HA 0.824 5.144 4.320 0.000 0.000 0.234 73 K C -0.164 176.388 176.600 -0.080 0.000 1.054 73 K CA -0.412 55.914 56.287 0.064 0.000 0.879 73 K CB 1.877 34.356 32.500 -0.035 0.000 1.252 73 K HN 0.578 nan 8.250 nan 0.000 0.471 74 A N 1.787 124.546 122.820 -0.102 0.000 2.328 74 A HA 0.348 4.668 4.320 0.000 0.000 0.318 74 A C -1.127 176.400 177.584 -0.095 0.000 1.347 74 A CA -0.523 51.413 52.037 -0.167 0.000 0.842 74 A CB 0.055 18.977 19.000 -0.130 0.000 1.148 74 A HN 0.480 nan 8.150 nan 0.000 0.499 75 L N 2.288 123.466 121.223 -0.075 0.000 2.305 75 L HA 0.754 5.094 4.340 0.000 0.000 0.281 75 L C 0.028 176.894 176.870 -0.006 0.000 1.085 75 L CA 0.025 54.828 54.840 -0.062 0.000 0.813 75 L CB 0.861 42.852 42.059 -0.113 0.000 1.157 75 L HN 0.590 nan 8.230 nan 0.000 0.436 76 R N 2.806 123.302 120.500 -0.006 0.000 2.467 76 R HA 0.459 4.799 4.340 0.000 0.000 0.299 76 R C -0.441 175.871 176.300 0.019 0.000 1.120 76 R CA 0.017 56.131 56.100 0.024 0.000 0.940 76 R CB 0.684 31.002 30.300 0.029 0.000 1.161 76 R HN 0.900 nan 8.270 nan 0.000 0.506 77 T N 0.140 114.714 114.554 0.034 0.000 2.833 77 T HA 0.186 4.536 4.350 0.000 0.000 0.292 77 T C 1.296 176.009 174.700 0.021 0.000 1.031 77 T CA -0.464 61.649 62.100 0.022 0.000 0.937 77 T CB 0.444 69.333 68.868 0.035 0.000 1.256 77 T HN 0.385 nan 8.240 nan 0.000 0.551 78 I N 1.418 121.992 120.570 0.006 0.000 2.315 78 I HA -0.092 4.078 4.170 0.000 0.000 0.248 78 I C 2.319 178.447 176.117 0.019 0.000 1.117 78 I CA 1.418 62.720 61.300 0.004 0.000 1.404 78 I CB -0.740 37.250 38.000 -0.017 0.000 1.071 78 I HN 0.771 nan 8.210 nan 0.000 0.419 79 E N -0.179 120.031 120.200 0.017 0.000 2.515 79 E HA -0.039 4.311 4.350 0.000 0.000 0.201 79 E C 1.591 178.210 176.600 0.033 0.000 1.071 79 E CA 0.900 57.311 56.400 0.018 0.000 0.880 79 E CB -0.501 29.205 29.700 0.010 0.000 0.828 79 E HN 0.607 nan 8.360 nan 0.000 0.540 80 G N 0.691 109.526 108.800 0.059 0.000 3.274 80 G HA2 0.131 4.091 3.960 0.000 0.000 0.250 80 G HA3 0.131 4.091 3.960 0.000 0.000 0.250 80 G C 1.248 176.256 174.900 0.181 0.000 1.024 80 G CA -0.338 44.819 45.100 0.096 0.000 0.840 80 G HN 0.044 nan 8.290 nan 0.000 0.522 81 I N 1.682 122.347 120.570 0.158 0.000 2.546 81 I HA 0.098 4.268 4.170 0.000 0.000 0.255 81 I C 1.819 178.204 176.117 0.446 0.000 1.163 81 I CA 0.257 61.697 61.300 0.233 0.000 1.457 81 I CB -0.936 37.103 38.000 0.065 0.000 1.092 81 I HN 0.152 nan 8.210 nan 0.000 0.434 82 A N 0.937 123.897 122.820 0.233 0.000 2.302 82 A HA 0.669 4.989 4.320 0.000 0.000 0.285 82 A C 0.528 177.911 177.584 -0.334 0.000 1.105 82 A CA -0.162 51.927 52.037 0.087 0.000 0.816 82 A CB 0.379 19.372 19.000 -0.011 0.000 1.067 82 A HN 0.263 nan 8.150 nan 0.000 0.489 83 A N 2.117 124.352 122.820 -0.976 0.000 2.425 83 A HA 0.483 4.803 4.320 0.000 0.000 0.242 83 A C -1.348 175.812 177.584 -0.706 0.000 1.077 83 A CA -0.807 50.242 52.037 -1.647 0.000 0.781 83 A CB -0.506 17.458 19.000 -1.725 0.000 1.020 83 A HN 0.597 nan 8.150 nan 0.000 0.494 84 P HA -0.196 nan 4.420 nan 0.000 0.216 84 P C 0.797 177.976 177.300 -0.202 0.000 1.150 84 P CA 1.728 64.678 63.100 -0.249 0.000 0.843 84 P CB -0.018 31.589 31.700 -0.155 0.000 0.787 85 D N -2.175 118.088 120.400 -0.227 0.000 2.348 85 D HA -0.041 4.599 4.640 0.000 0.000 0.216 85 D C 1.437 177.646 176.300 -0.152 0.000 0.970 85 D CA 1.277 55.183 54.000 -0.158 0.000 0.889 85 D CB -0.473 40.246 40.800 -0.136 0.000 0.912 85 D HN 0.297 nan 8.370 nan 0.000 0.524 86 G N 1.166 109.846 108.800 -0.201 0.000 2.218 86 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 86 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 86 G C 0.345 175.153 174.900 -0.154 0.000 0.994 86 G CA -0.042 44.966 45.100 -0.153 0.000 0.637 86 G HN 0.495 nan 8.290 nan 0.000 0.505 87 R N 0.962 121.340 120.500 -0.203 0.000 2.522 87 R HA 0.451 4.792 4.340 0.000 0.000 0.284 87 R C 0.677 176.903 176.300 -0.124 0.000 1.032 87 R CA -0.275 55.735 56.100 -0.150 0.000 1.049 87 R CB 0.040 30.247 30.300 -0.155 0.000 0.956 87 R HN 0.289 nan 8.270 nan 0.000 0.422 88 L N 4.353 125.569 121.223 -0.013 0.000 2.426 88 L HA 0.096 4.437 4.340 0.000 0.000 0.271 88 L C 1.109 178.097 176.870 0.197 0.000 1.169 88 L CA -0.250 54.636 54.840 0.075 0.000 0.836 88 L CB 0.560 42.653 42.059 0.057 0.000 1.112 88 L HN 0.605 nan 8.230 nan 0.000 0.465 89 H N 4.884 124.086 119.070 0.220 0.000 2.948 89 H HA -0.011 4.545 4.556 0.000 0.000 0.351 89 H C -1.715 173.652 175.328 0.065 0.000 1.079 89 H CA -0.947 55.249 56.048 0.246 0.000 1.407 89 H CB 1.462 31.338 29.762 0.190 0.000 1.373 89 H HN 0.362 nan 8.280 nan 0.000 0.605 90 P HA -0.190 nan 4.420 nan 0.000 0.216 90 P C 1.771 179.096 177.300 0.041 0.000 1.150 90 P CA 0.882 63.946 63.100 -0.060 0.000 0.843 90 P CB 0.253 31.804 31.700 -0.248 0.000 0.787 91 V N -0.475 119.572 119.914 0.222 0.000 2.261 91 V HA -0.299 3.822 4.120 0.000 0.000 0.246 91 V C 2.553 178.670 176.094 0.039 0.000 1.047 91 V CA 1.933 64.266 62.300 0.055 0.000 1.015 91 V CB -1.175 30.594 31.823 -0.091 0.000 0.642 91 V HN 0.174 nan 8.190 nan 0.000 0.446 92 Q N -0.766 119.084 119.800 0.084 0.000 2.020 92 Q HA -0.306 4.035 4.340 0.000 0.000 0.202 92 Q C 2.364 178.385 176.000 0.035 0.000 0.982 92 Q CA 2.122 57.957 55.803 0.054 0.000 0.838 92 Q CB -0.270 28.519 28.738 0.084 0.000 0.899 92 Q HN 0.576 nan 8.270 nan 0.000 0.423 93 Q N 0.584 120.411 119.800 0.045 0.000 2.061 93 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 93 Q C 1.864 177.868 176.000 0.007 0.000 0.984 93 Q CA 2.002 57.816 55.803 0.018 0.000 0.846 93 Q CB -0.478 28.273 28.738 0.022 0.000 0.902 93 Q HN 0.393 nan 8.270 nan 0.000 0.421 94 A N -0.218 122.620 122.820 0.030 0.000 1.972 94 A HA -0.165 4.156 4.320 0.000 0.000 0.219 94 A C 2.000 179.628 177.584 0.072 0.000 1.169 94 A CA 1.667 53.748 52.037 0.073 0.000 0.635 94 A CB -0.486 18.548 19.000 0.056 0.000 0.810 94 A HN 0.452 nan 8.150 nan 0.000 0.446 95 M N -0.816 118.791 119.600 0.012 0.000 2.254 95 M HA 0.017 4.497 4.480 0.000 0.000 0.265 95 M C 2.056 178.332 176.300 -0.040 0.000 1.066 95 M CA 1.134 56.427 55.300 -0.011 0.000 1.123 95 M CB -0.839 31.748 32.600 -0.022 0.000 1.388 95 M HN 0.437 nan 8.290 nan 0.000 0.425 96 I N 0.151 120.688 120.570 -0.056 0.000 2.252 96 I HA -0.282 3.888 4.170 0.000 0.000 0.245 96 I C 1.948 177.922 176.117 -0.238 0.000 1.102 96 I CA 1.011 62.246 61.300 -0.108 0.000 1.385 96 I CB -0.529 37.428 38.000 -0.071 0.000 1.064 96 I HN 0.215 nan 8.210 nan 0.000 0.414 97 D N 0.204 120.485 120.400 -0.198 0.000 2.097 97 D HA -0.195 4.445 4.640 0.000 0.000 0.195 97 D C 1.467 177.470 176.300 -0.495 0.000 0.989 97 D CA 1.692 55.502 54.000 -0.318 0.000 0.827 97 D CB -0.375 40.288 40.800 -0.228 0.000 0.966 97 D HN 0.479 nan 8.370 nan 0.000 0.456 98 H N -0.162 118.786 119.070 -0.204 0.000 2.568 98 H HA 0.124 4.680 4.556 0.000 0.000 0.302 98 H C -0.289 175.013 175.328 -0.044 0.000 1.065 98 H CA -0.162 55.821 56.048 -0.108 0.000 1.140 98 H CB -0.471 29.257 29.762 -0.058 0.000 1.474 98 H HN 0.166 nan 8.280 nan 0.000 0.545 99 H N -0.825 118.257 119.070 0.021 0.000 2.557 99 H HA -0.156 4.400 4.556 -0.000 0.000 0.319 99 H C 1.562 176.883 175.328 -0.011 0.000 1.102 99 H CA 0.706 56.754 56.048 -0.001 0.000 1.126 99 H CB -1.358 28.398 29.762 -0.009 0.000 1.498 99 H HN 0.759 nan 8.280 nan 0.000 0.411 100 G N 0.126 108.949 108.800 0.037 0.000 2.744 100 G HA2 0.026 3.986 3.960 0.000 0.000 0.211 100 G HA3 0.026 3.986 3.960 0.000 0.000 0.211 100 G C 0.791 175.659 174.900 -0.053 0.000 1.143 100 G CA 0.630 45.708 45.100 -0.037 0.000 0.788 100 G HN 0.557 nan 8.290 nan 0.000 0.534 101 S N -1.898 113.804 115.700 0.003 0.000 2.566 101 S HA 0.682 5.152 4.470 0.000 0.000 0.298 101 S C 0.059 174.681 174.600 0.036 0.000 1.083 101 S CA -0.723 57.488 58.200 0.019 0.000 0.978 101 S CB 2.687 65.908 63.200 0.035 0.000 1.073 101 S HN 0.174 nan 8.310 nan 0.000 0.491 102 Q N -0.175 119.646 119.800 0.034 0.000 2.380 102 Q HA 0.126 4.467 4.340 0.000 0.000 0.181 102 Q C 2.200 178.226 176.000 0.044 0.000 0.657 102 Q CA 0.635 56.457 55.803 0.031 0.000 0.819 102 Q CB -0.202 28.540 28.738 0.008 0.000 1.184 102 Q HN 0.977 nan 8.270 nan 0.000 0.535 103 C N -0.367 118.966 119.300 0.055 0.000 2.468 103 C HA 0.427 4.887 4.460 0.000 0.000 0.277 103 C C 1.751 176.810 174.990 0.115 0.000 1.400 103 C CA 0.755 59.818 59.018 0.075 0.000 1.770 103 C CB -0.713 27.070 27.740 0.071 0.000 1.905 103 C HN 0.853 nan 8.230 nan 0.000 0.519 104 G N -0.208 108.664 108.800 0.120 0.000 2.268 104 G HA2 -0.369 3.591 3.960 0.000 0.000 0.240 104 G HA3 -0.369 3.591 3.960 0.000 0.000 0.240 104 G C 0.579 175.570 174.900 0.151 0.000 1.010 104 G CA 0.541 45.712 45.100 0.118 0.000 0.618 104 G HN 0.584 nan 8.290 nan 0.000 0.516 105 F N 1.822 121.803 119.950 0.051 0.000 2.269 105 F HA -0.052 4.473 4.527 -0.004 0.000 0.301 105 F C 2.761 178.601 175.800 0.066 0.000 1.082 105 F CA 2.509 60.538 58.000 0.049 0.000 1.360 105 F CB -0.101 38.921 39.000 0.037 0.000 1.041 105 F HN 0.639 nan 8.300 nan 0.000 0.512 106 C N -1.866 117.565 119.300 0.219 0.000 2.697 106 C HA 0.181 4.641 4.460 0.000 0.000 0.267 106 C C 2.338 177.461 174.990 0.221 0.000 1.278 106 C CA 0.488 59.618 59.018 0.188 0.000 1.708 106 C CB -1.585 26.343 27.740 0.313 0.000 1.860 106 C HN 0.345 nan 8.230 nan 0.000 0.589 107 T N 3.010 117.668 114.554 0.172 0.000 2.708 107 T HA -0.048 4.302 4.350 0.000 0.000 0.266 107 T C -0.342 174.421 174.700 0.104 0.000 1.037 107 T CA 2.335 64.541 62.100 0.175 0.000 1.146 107 T CB -1.313 67.611 68.868 0.093 0.000 0.865 107 T HN 0.418 nan 8.240 nan 0.000 0.435 108 P HA -0.099 nan 4.420 nan 0.000 0.216 108 P C 1.760 179.044 177.300 -0.027 0.000 1.153 108 P CA 1.343 64.424 63.100 -0.032 0.000 0.858 108 P CB -0.529 31.110 31.700 -0.100 0.000 0.789 109 G N -1.536 107.228 108.800 -0.060 0.000 2.421 109 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 109 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 109 G C 1.375 176.214 174.900 -0.101 0.000 1.171 109 G CA 0.441 45.471 45.100 -0.116 0.000 0.775 109 G HN 0.195 nan 8.290 nan 0.000 0.543 110 F N 0.577 120.525 119.950 -0.003 0.000 2.134 110 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 110 F C 2.683 178.468 175.800 -0.025 0.000 1.097 110 F CA 0.483 58.484 58.000 0.003 0.000 1.264 110 F CB -0.009 39.003 39.000 0.021 0.000 1.001 110 F HN 0.013 nan 8.300 nan 0.000 0.479 111 I N -0.396 120.267 120.570 0.154 0.000 2.208 111 I HA -0.240 3.930 4.170 0.000 0.000 0.245 111 I C 2.397 178.501 176.117 -0.023 0.000 1.097 111 I CA 1.216 62.538 61.300 0.036 0.000 1.363 111 I CB -1.307 36.700 38.000 0.012 0.000 1.051 111 I HN -0.010 nan 8.210 nan 0.000 0.413 112 V N 0.303 120.208 119.914 -0.015 0.000 2.295 112 V HA -0.249 3.871 4.120 0.000 0.000 0.246 112 V C 2.638 178.719 176.094 -0.021 0.000 1.049 112 V CA 1.958 64.238 62.300 -0.034 0.000 1.024 112 V CB -0.751 31.052 31.823 -0.034 0.000 0.648 112 V HN 0.349 nan 8.190 nan 0.000 0.447 113 S N -0.671 115.028 115.700 -0.002 0.000 2.383 113 S HA -0.195 4.275 4.470 0.000 0.000 0.229 113 S C 1.923 176.560 174.600 0.063 0.000 1.030 113 S CA 1.892 60.106 58.200 0.023 0.000 1.002 113 S CB -0.315 62.895 63.200 0.016 0.000 0.829 113 S HN 0.479 nan 8.310 nan 0.000 0.467 114 M N 0.372 120.012 119.600 0.067 0.000 2.236 114 M HA 0.016 4.497 4.480 0.000 0.000 0.266 114 M C 2.429 178.749 176.300 0.034 0.000 1.070 114 M CA 1.111 56.449 55.300 0.064 0.000 1.137 114 M CB -0.386 32.230 32.600 0.027 0.000 1.378 114 M HN 0.368 nan 8.290 nan 0.000 0.426 115 A N 0.551 123.323 122.820 -0.080 0.000 1.877 115 A HA -0.042 4.278 4.320 0.000 0.000 0.216 115 A C 2.346 179.932 177.584 0.002 0.000 1.186 115 A CA 1.879 53.811 52.037 -0.176 0.000 0.620 115 A CB -0.936 17.852 19.000 -0.353 0.000 0.822 115 A HN 0.471 nan 8.150 nan 0.000 0.443 116 A N -0.259 122.562 122.820 0.001 0.000 1.972 116 A HA 0.180 4.500 4.320 0.000 0.000 0.219 116 A C 2.445 180.057 177.584 0.047 0.000 1.169 116 A CA 1.994 54.041 52.037 0.018 0.000 0.635 116 A CB -0.852 18.148 19.000 0.001 0.000 0.810 116 A HN 1.008 nan 8.150 nan 0.000 0.446 117 A N -1.590 121.279 122.820 0.082 0.000 1.929 117 A HA -0.168 4.153 4.320 0.000 0.000 0.216 117 A C 2.116 179.782 177.584 0.136 0.000 1.176 117 A CA 1.523 53.627 52.037 0.112 0.000 0.628 117 A CB -0.892 18.212 19.000 0.174 0.000 0.816 117 A HN 0.725 nan 8.150 nan 0.000 0.444 118 H N -0.624 118.490 119.070 0.074 0.000 2.389 118 H HA -0.154 4.402 4.556 0.001 0.000 0.299 118 H C 1.671 177.027 175.328 0.047 0.000 1.081 118 H CA 1.874 57.975 56.048 0.088 0.000 1.345 118 H CB -0.030 29.824 29.762 0.154 0.000 1.393 118 H HN 0.520 nan 8.280 nan 0.000 0.520 119 D N 0.044 120.493 120.400 0.082 0.000 2.263 119 D HA -0.081 4.559 4.640 0.000 0.000 0.208 119 D C 1.480 177.752 176.300 -0.046 0.000 0.971 119 D CA 0.802 54.803 54.000 0.002 0.000 0.867 119 D CB 0.087 40.895 40.800 0.015 0.000 0.929 119 D HN 0.229 nan 8.370 nan 0.000 0.492 120 R N -0.256 120.222 120.500 -0.037 0.000 2.577 120 R HA 0.071 4.412 4.340 0.000 0.000 0.344 120 R C -0.179 176.086 176.300 -0.059 0.000 1.037 120 R CA 0.011 56.084 56.100 -0.045 0.000 1.102 120 R CB 0.562 30.845 30.300 -0.028 0.000 1.313 120 R HN -0.027 nan 8.270 nan 0.000 0.561 121 D N 1.690 122.034 120.400 -0.092 0.000 2.860 121 D HA -0.187 4.453 4.640 0.000 0.000 0.229 121 D C -0.578 175.688 176.300 -0.055 0.000 1.169 121 D CA 0.899 54.840 54.000 -0.098 0.000 0.737 121 D CB -0.172 40.566 40.800 -0.103 0.000 1.080 121 D HN 0.110 nan 8.370 nan 0.000 0.424 122 R N 0.136 120.618 120.500 -0.029 0.000 2.390 122 R HA 0.274 4.615 4.340 0.000 0.000 0.291 122 R C 1.443 177.688 176.300 -0.092 0.000 1.070 122 R CA -0.030 56.040 56.100 -0.050 0.000 1.014 122 R CB 0.810 31.094 30.300 -0.026 0.000 1.007 122 R HN 0.198 nan 8.270 nan 0.000 0.466 123 K N 0.453 120.695 120.400 -0.263 0.000 2.481 123 K HA 0.017 4.337 4.320 0.000 0.000 0.210 123 K C -0.310 175.698 176.600 -0.987 0.000 1.161 123 K CA 0.018 55.896 56.287 -0.682 0.000 1.023 123 K CB 0.720 32.977 32.500 -0.405 0.000 0.971 123 K HN 0.564 nan 8.250 nan 0.000 0.577 124 D N 1.374 121.494 120.400 -0.467 0.000 2.600 124 D HA -0.063 4.577 4.640 0.000 0.000 0.226 124 D C 0.326 176.517 176.300 -0.180 0.000 1.119 124 D CA -0.035 53.787 54.000 -0.296 0.000 1.051 124 D CB -0.324 40.389 40.800 -0.145 0.000 1.106 124 D HN 0.241 nan 8.370 nan 0.000 0.491 125 Y N 0.532 120.837 120.300 0.008 0.000 2.224 125 Y HA -0.188 4.362 4.550 0.001 0.000 0.289 125 Y C 2.044 177.950 175.900 0.010 0.000 1.146 125 Y CA 0.546 58.657 58.100 0.018 0.000 1.182 125 Y CB -0.038 38.433 38.460 0.020 0.000 0.983 125 Y HN 0.171 nan 8.280 nan 0.000 0.524 126 D N 0.529 121.002 120.400 0.122 0.000 2.106 126 D HA -0.184 4.457 4.640 0.000 0.000 0.191 126 D C 1.498 177.818 176.300 0.034 0.000 0.997 126 D CA 1.821 55.852 54.000 0.051 0.000 0.834 126 D CB -0.327 40.483 40.800 0.017 0.000 0.956 126 D HN 0.402 nan 8.370 nan 0.000 0.448 127 D N -0.316 120.099 120.400 0.026 0.000 2.162 127 D HA -0.057 4.583 4.640 0.000 0.000 0.203 127 D C 2.190 178.512 176.300 0.037 0.000 0.967 127 D CA 0.119 54.132 54.000 0.022 0.000 0.840 127 D CB -0.270 40.533 40.800 0.006 0.000 0.972 127 D HN 0.086 nan 8.370 nan 0.000 0.482 128 L N 0.015 121.272 121.223 0.056 0.000 2.083 128 L HA -0.048 4.292 4.340 0.000 0.000 0.209 128 L C 1.869 178.792 176.870 0.088 0.000 1.083 128 L CA 1.377 56.264 54.840 0.078 0.000 0.752 128 L CB -0.345 41.791 42.059 0.128 0.000 0.899 128 L HN 0.040 nan 8.230 nan 0.000 0.433 129 L N -1.874 119.416 121.223 0.113 0.000 2.857 129 L HA 0.271 4.611 4.340 0.000 0.000 0.249 129 L C 2.063 178.960 176.870 0.045 0.000 1.172 129 L CA 0.139 55.052 54.840 0.123 0.000 0.980 129 L CB -0.340 41.887 42.059 0.280 0.000 1.299 129 L HN 0.066 nan 8.230 nan 0.000 0.535 130 A N 0.737 123.566 122.820 0.014 0.000 1.933 130 A HA -0.103 4.217 4.320 0.000 0.000 0.218 130 A C 2.211 179.783 177.584 -0.019 0.000 1.175 130 A CA 1.763 53.791 52.037 -0.015 0.000 0.628 130 A CB -0.803 18.203 19.000 0.010 0.000 0.814 130 A HN 0.429 nan 8.150 nan 0.000 0.444 131 G N -0.935 107.853 108.800 -0.020 0.000 2.776 131 G HA2 0.063 4.023 3.960 0.000 0.000 0.209 131 G HA3 0.063 4.023 3.960 0.000 0.000 0.209 131 G C 0.152 174.997 174.900 -0.092 0.000 1.145 131 G CA 0.072 45.151 45.100 -0.035 0.000 0.791 131 G HN 0.528 nan 8.290 nan 0.000 0.530 132 N N 0.309 118.920 118.700 -0.148 0.000 2.546 132 N HA 0.437 5.177 4.740 0.000 0.000 0.238 132 N C -0.674 174.770 175.510 -0.111 0.000 0.984 132 N CA -0.336 52.494 53.050 -0.367 0.000 0.935 132 N CB 1.613 39.517 38.487 -0.973 0.000 1.122 132 N HN -0.016 nan 8.380 nan 0.000 0.510 133 L N 1.832 123.061 121.223 0.010 0.000 2.290 133 L HA 0.427 4.767 4.340 0.000 0.000 0.284 133 L C -0.180 176.893 176.870 0.339 0.000 1.078 133 L CA -0.619 54.368 54.840 0.245 0.000 0.815 133 L CB 0.772 42.926 42.059 0.158 0.000 1.162 133 L HN 0.507 nan 8.230 nan 0.000 0.435 134 C N 4.066 123.673 119.300 0.512 0.000 2.408 134 C HA 0.511 4.971 4.460 0.000 0.000 0.321 134 C C 0.966 175.944 174.990 -0.020 0.000 1.245 134 C CA -0.669 58.496 59.018 0.245 0.000 1.523 134 C CB 1.506 29.380 27.740 0.224 0.000 2.178 134 C HN 0.967 nan 8.230 nan 0.000 0.488 135 R N 2.795 123.300 120.500 0.008 0.000 2.397 135 R HA 0.343 4.683 4.340 0.000 0.000 0.241 135 R C 0.882 177.148 176.300 -0.058 0.000 0.914 135 R CA 0.840 56.927 56.100 -0.021 0.000 1.071 135 R CB -0.703 29.610 30.300 0.021 0.000 1.116 135 R HN 0.874 nan 8.270 nan 0.000 0.524 136 C N -2.324 116.926 119.300 -0.082 0.000 2.406 136 C HA 0.189 4.650 4.460 0.000 0.000 0.343 136 C C 2.196 177.121 174.990 -0.109 0.000 1.397 136 C CA 0.749 59.726 59.018 -0.069 0.000 2.069 136 C CB 0.365 28.088 27.740 -0.027 0.000 2.374 136 C HN 0.636 nan 8.230 nan 0.000 0.545 137 T N -2.548 111.900 114.554 -0.177 0.000 3.037 137 T HA 0.343 4.694 4.350 0.000 0.000 0.252 137 T C 1.544 176.142 174.700 -0.170 0.000 1.073 137 T CA 1.519 63.525 62.100 -0.156 0.000 1.091 137 T CB 0.036 68.815 68.868 -0.149 0.000 0.935 137 T HN 1.006 nan 8.240 nan 0.000 0.488 138 G N 0.491 109.119 108.800 -0.286 0.000 2.157 138 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 138 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 138 G C 0.585 175.446 174.900 -0.064 0.000 0.979 138 G CA 0.297 45.292 45.100 -0.175 0.000 0.650 138 G HN 0.579 nan 8.290 nan 0.000 0.529 139 Y N -2.856 117.432 120.300 -0.020 0.000 4.155 139 Y HA -0.357 4.193 4.550 0.001 0.000 0.345 139 Y C 2.685 178.545 175.900 -0.067 0.000 1.140 139 Y CA 1.988 60.055 58.100 -0.055 0.000 2.047 139 Y CB -1.911 36.555 38.460 0.009 0.000 0.946 139 Y HN 1.273 nan 8.280 nan 0.000 0.456 140 A N 0.246 123.116 122.820 0.084 0.000 1.873 140 A HA -0.193 4.127 4.320 0.000 0.000 0.218 140 A C 0.191 177.776 177.584 0.002 0.000 1.193 140 A CA 2.346 54.409 52.037 0.043 0.000 0.629 140 A CB -1.709 17.313 19.000 0.037 0.000 0.826 140 A HN 0.471 nan 8.150 nan 0.000 0.447 141 P HA -0.080 nan 4.420 nan 0.000 0.221 141 P C 1.350 178.607 177.300 -0.071 0.000 1.150 141 P CA 0.931 64.031 63.100 -0.001 0.000 0.800 141 P CB -0.178 31.541 31.700 0.032 0.000 0.787 142 I N -0.913 119.583 120.570 -0.123 0.000 2.546 142 I HA -0.142 4.028 4.170 0.000 0.000 0.255 142 I C 2.623 178.613 176.117 -0.213 0.000 1.163 142 I CA 0.770 61.939 61.300 -0.218 0.000 1.457 142 I CB -0.441 37.324 38.000 -0.391 0.000 1.092 142 I HN -0.111 nan 8.210 nan 0.000 0.434 143 L N 0.520 121.655 121.223 -0.147 0.000 2.044 143 L HA -0.163 4.177 4.340 0.000 0.000 0.205 143 L C 2.837 179.571 176.870 -0.227 0.000 1.075 143 L CA 1.392 56.132 54.840 -0.167 0.000 0.747 143 L CB -0.241 41.792 42.059 -0.043 0.000 0.903 143 L HN 0.175 nan 8.230 nan 0.000 0.435 144 R N -0.323 120.045 120.500 -0.220 0.000 2.080 144 R HA -0.210 4.130 4.340 0.000 0.000 0.236 144 R C 2.323 178.285 176.300 -0.565 0.000 1.137 144 R CA 1.605 57.475 56.100 -0.385 0.000 0.943 144 R CB -0.637 29.414 30.300 -0.414 0.000 0.846 144 R HN 0.435 nan 8.270 nan 0.000 0.431 145 A N 1.263 123.815 122.820 -0.447 0.000 1.892 145 A HA -0.236 4.085 4.320 0.000 0.000 0.218 145 A C 2.404 179.845 177.584 -0.239 0.000 1.188 145 A CA 2.080 53.955 52.037 -0.271 0.000 0.631 145 A CB -0.909 18.017 19.000 -0.123 0.000 0.822 145 A HN 0.465 nan 8.150 nan 0.000 0.447 146 A N -0.428 122.196 122.820 -0.326 0.000 1.877 146 A HA -0.192 4.128 4.320 0.000 0.000 0.216 146 A C 1.930 179.328 177.584 -0.310 0.000 1.186 146 A CA 1.785 53.557 52.037 -0.442 0.000 0.620 146 A CB -0.597 17.827 19.000 -0.960 0.000 0.822 146 A HN 0.655 nan 8.150 nan 0.000 0.443 147 E N -0.325 119.720 120.200 -0.259 0.000 2.106 147 E HA -0.049 4.302 4.350 0.000 0.000 0.192 147 E C 2.224 178.810 176.600 -0.023 0.000 0.984 147 E CA 0.885 57.262 56.400 -0.039 0.000 0.806 147 E CB -0.270 29.421 29.700 -0.015 0.000 0.750 147 E HN 0.618 nan 8.360 nan 0.000 0.458 148 A N 1.114 123.875 122.820 -0.099 0.000 1.969 148 A HA 0.002 4.322 4.320 0.000 0.000 0.218 148 A C 2.247 179.847 177.584 0.026 0.000 1.169 148 A CA 1.454 53.476 52.037 -0.025 0.000 0.635 148 A CB -0.279 18.709 19.000 -0.020 0.000 0.810 148 A HN 0.269 nan 8.150 nan 0.000 0.445 149 A N -0.865 121.961 122.820 0.010 0.000 2.195 149 A HA 0.510 4.831 4.320 0.000 0.000 0.210 149 A C 2.187 179.863 177.584 0.152 0.000 1.165 149 A CA 1.098 53.154 52.037 0.033 0.000 0.806 149 A CB -0.506 18.473 19.000 -0.036 0.000 0.847 149 A HN 0.818 nan 8.150 nan 0.000 0.482 150 A N -0.055 122.867 122.820 0.171 0.000 1.969 150 A HA 0.204 4.525 4.320 0.000 0.000 0.218 150 A C 1.882 179.562 177.584 0.159 0.000 1.169 150 A CA 1.298 53.474 52.037 0.231 0.000 0.635 150 A CB -0.851 18.284 19.000 0.224 0.000 0.810 150 A HN 0.760 nan 8.150 nan 0.000 0.445 151 G N 0.186 109.056 108.800 0.116 0.000 3.452 151 G HA2 0.415 4.375 3.960 0.000 0.000 0.258 151 G HA3 0.415 4.375 3.960 0.000 0.000 0.258 151 G C -0.184 174.768 174.900 0.086 0.000 1.305 151 G CA -0.186 44.962 45.100 0.080 0.000 1.514 151 G HN 0.338 nan 8.290 nan 0.000 0.593 152 E N 0.586 120.868 120.200 0.138 0.000 2.340 152 E HA 0.307 4.658 4.350 0.000 0.000 0.273 152 E C -2.694 173.990 176.600 0.139 0.000 0.891 152 E CA -1.702 54.777 56.400 0.131 0.000 0.757 152 E CB 2.633 32.406 29.700 0.122 0.000 1.231 152 E HN 0.004 nan 8.360 nan 0.000 0.439 153 P HA 0.220 nan 4.420 nan 0.000 0.271 153 P C -2.514 174.818 177.300 0.052 0.000 1.218 153 P CA -1.180 61.931 63.100 0.019 0.000 0.780 153 P CB -0.462 31.238 31.700 0.001 0.000 0.901 154 P HA 0.077 nan 4.420 nan 0.000 0.269 154 P C -0.329 176.863 177.300 -0.179 0.000 1.215 154 P CA 0.067 63.126 63.100 -0.067 0.000 0.780 154 P CB 0.208 31.824 31.700 -0.140 0.000 0.898 155 A N 2.183 124.795 122.820 -0.347 0.000 2.451 155 A HA 0.119 4.439 4.320 0.000 0.000 0.266 155 A C 0.964 178.159 177.584 -0.648 0.000 1.119 155 A CA -0.129 51.380 52.037 -0.880 0.000 0.786 155 A CB -0.419 17.710 19.000 -1.452 0.000 1.061 155 A HN 0.656 nan 8.150 nan 0.000 0.503 156 D N 1.830 121.971 120.400 -0.432 0.000 2.149 156 D HA -0.226 4.414 4.640 0.000 0.000 0.201 156 D C 1.339 177.609 176.300 -0.048 0.000 0.972 156 D CA 1.526 55.446 54.000 -0.134 0.000 0.835 156 D CB -0.502 40.313 40.800 0.025 0.000 0.966 156 D HN 0.838 nan 8.370 nan 0.000 0.476 157 W N 1.074 122.395 121.300 0.035 0.000 2.425 157 W HA 0.120 4.780 4.660 0.001 0.000 0.277 157 W C 1.439 177.987 176.519 0.049 0.000 1.231 157 W CA 0.185 57.553 57.345 0.039 0.000 1.248 157 W CB -0.605 28.876 29.460 0.036 0.000 1.117 157 W HN -0.059 nan 8.180 nan 0.000 0.568 158 L N 0.665 121.666 121.223 -0.370 0.000 2.179 158 L HA -0.055 4.285 4.340 0.000 0.000 0.208 158 L C 2.727 179.549 176.870 -0.081 0.000 1.096 158 L CA 1.227 55.961 54.840 -0.176 0.000 0.779 158 L CB -0.733 41.173 42.059 -0.256 0.000 0.922 158 L HN 0.093 nan 8.230 nan 0.000 0.443 159 Q N -0.296 119.441 119.800 -0.105 0.000 2.378 159 Q HA -0.030 4.311 4.340 0.000 0.000 0.205 159 Q C 2.287 178.287 176.000 0.001 0.000 0.954 159 Q CA 0.862 56.636 55.803 -0.048 0.000 0.901 159 Q CB 0.034 28.734 28.738 -0.063 0.000 0.981 159 Q HN 0.500 nan 8.270 nan 0.000 0.483 160 A N 1.084 123.921 122.820 0.029 0.000 2.067 160 A HA -0.182 4.138 4.320 0.000 0.000 0.219 160 A C 1.155 178.783 177.584 0.074 0.000 1.158 160 A CA 1.507 53.583 52.037 0.064 0.000 0.661 160 A CB -0.200 18.860 19.000 0.100 0.000 0.801 160 A HN 0.252 nan 8.150 nan 0.000 0.452 161 D N 0.201 120.639 120.400 0.064 0.000 2.310 161 D HA 0.065 4.705 4.640 0.000 0.000 0.212 161 D C 2.012 178.368 176.300 0.093 0.000 0.965 161 D CA 0.988 55.027 54.000 0.065 0.000 0.879 161 D CB -0.130 40.684 40.800 0.024 0.000 0.921 161 D HN 0.461 nan 8.370 nan 0.000 0.510 162 A N 1.045 123.907 122.820 0.070 0.000 1.978 162 A HA -0.048 4.273 4.320 0.000 0.000 0.220 162 A C 2.017 179.660 177.584 0.098 0.000 1.170 162 A CA 1.462 53.541 52.037 0.071 0.000 0.636 162 A CB -0.631 18.391 19.000 0.036 0.000 0.810 162 A HN 0.237 nan 8.150 nan 0.000 0.448 163 A N -1.300 121.580 122.820 0.100 0.000 2.426 163 A HA 0.428 4.748 4.320 0.000 0.000 0.247 163 A C 0.079 177.749 177.584 0.143 0.000 1.389 163 A CA -0.227 51.865 52.037 0.091 0.000 1.129 163 A CB -1.024 18.017 19.000 0.068 0.000 0.928 163 A HN 0.423 nan 8.150 nan 0.000 0.557 164 F N -0.303 119.653 119.950 0.010 0.000 2.420 164 F HA 0.419 4.947 4.527 0.001 0.000 0.342 164 F C 1.310 177.113 175.800 0.005 0.000 1.113 164 F CA 0.261 58.268 58.000 0.010 0.000 1.059 164 F CB 1.280 40.292 39.000 0.019 0.000 1.128 164 F HN 0.175 nan 8.300 nan 0.000 0.475 165 T N 4.847 118.922 114.554 -0.798 0.000 3.897 165 T HA -0.218 4.132 4.350 0.000 0.000 0.353 165 T C -0.159 174.402 174.700 -0.233 0.000 0.758 165 T CA 1.059 62.813 62.100 -0.576 0.000 1.883 165 T CB -1.526 66.945 68.868 -0.661 0.000 1.849 165 T HN 0.502 nan 8.240 nan 0.000 0.791 180 A N 0.448 123.336 122.820 0.113 0.000 2.480 180 A HA 0.578 4.898 4.320 0.000 0.000 0.289 180 A C -1.531 176.095 177.584 0.070 0.000 1.044 180 A CA -0.468 51.648 52.037 0.131 0.000 0.761 180 A CB 0.594 19.740 19.000 0.243 0.000 1.289 180 A HN 0.045 nan 8.150 nan 0.000 0.401 181 F N 2.861 122.671 119.950 -0.233 0.000 2.495 181 F HA 0.580 5.107 4.527 0.000 0.000 0.365 181 F C -0.755 174.829 175.800 -0.360 0.000 1.090 181 F CA -0.518 57.201 58.000 -0.469 0.000 1.235 181 F CB 0.617 38.885 39.000 -1.221 0.000 1.119 181 F HN 0.344 nan 8.300 nan 0.000 0.562 182 L N 9.155 129.776 121.223 -1.003 0.000 2.353 182 L HA 0.419 4.759 4.340 0.000 0.000 0.270 182 L C -2.213 173.968 176.870 -1.149 0.000 1.003 182 L CA -1.755 52.586 54.840 -0.831 0.000 0.862 182 L CB 1.105 42.876 42.059 -0.479 0.000 1.221 182 L HN 0.455 nan 8.230 nan 0.000 0.430 183 P HA 0.175 nan 4.420 nan 0.000 0.281 183 P C -0.062 177.056 177.300 -0.303 0.000 1.252 183 P CA -0.301 62.377 63.100 -0.703 0.000 0.778 183 P CB 1.334 32.820 31.700 -0.356 0.000 0.895 184 E N 1.489 121.581 120.200 -0.180 0.000 2.076 184 E HA -0.016 4.334 4.350 0.000 0.000 0.190 184 E C 0.757 177.329 176.600 -0.047 0.000 0.979 184 E CA 1.372 57.718 56.400 -0.089 0.000 0.807 184 E CB -0.257 29.410 29.700 -0.056 0.000 0.761 184 E HN 0.603 nan 8.360 nan 0.000 0.454 185 T N -2.455 112.088 114.554 -0.019 0.000 2.901 185 T HA 0.381 4.731 4.350 0.000 0.000 0.293 185 T C 0.928 175.648 174.700 0.033 0.000 1.084 185 T CA -0.645 61.461 62.100 0.010 0.000 1.008 185 T CB 1.902 70.788 68.868 0.030 0.000 1.170 185 T HN -0.248 nan 8.240 nan 0.000 0.509 186 S N 0.628 116.357 115.700 0.048 0.000 2.383 186 S HA -0.128 4.342 4.470 0.000 0.000 0.229 186 S C 1.439 176.131 174.600 0.153 0.000 1.030 186 S CA 1.585 59.839 58.200 0.090 0.000 1.002 186 S CB -0.562 62.719 63.200 0.135 0.000 0.829 186 S HN 0.817 nan 8.310 nan 0.000 0.467 187 D N 1.740 122.222 120.400 0.136 0.000 2.092 187 D HA -0.034 4.606 4.640 0.000 0.000 0.193 187 D C 2.180 178.586 176.300 0.177 0.000 0.994 187 D CA 1.372 55.462 54.000 0.150 0.000 0.828 187 D CB -0.473 40.393 40.800 0.109 0.000 0.963 187 D HN 0.365 nan 8.370 nan 0.000 0.450 188 A N 0.181 123.105 122.820 0.174 0.000 1.940 188 A HA -0.162 4.159 4.320 0.000 0.000 0.219 188 A C 2.107 179.907 177.584 0.360 0.000 1.176 188 A CA 1.231 53.421 52.037 0.255 0.000 0.631 188 A CB -0.726 18.429 19.000 0.258 0.000 0.814 188 A HN 0.291 nan 8.150 nan 0.000 0.446 189 L N -0.509 120.886 121.223 0.287 0.000 2.072 189 L HA 0.046 4.386 4.340 0.000 0.000 0.205 189 L C 2.659 179.716 176.870 0.311 0.000 1.079 189 L CA 2.096 57.105 54.840 0.281 0.000 0.752 189 L CB -0.775 41.245 42.059 -0.065 0.000 0.906 189 L HN 0.313 nan 8.230 nan 0.000 0.436 190 A N -0.541 122.470 122.820 0.318 0.000 1.908 190 A HA -0.245 4.075 4.320 0.000 0.000 0.218 190 A C 1.928 179.716 177.584 0.341 0.000 1.181 190 A CA 2.065 54.388 52.037 0.477 0.000 0.627 190 A CB -0.962 18.296 19.000 0.430 0.000 0.818 190 A HN 0.542 nan 8.150 nan 0.000 0.445 191 D N -1.762 118.791 120.400 0.255 0.000 2.117 191 D HA -0.157 4.484 4.640 0.000 0.000 0.197 191 D C 1.533 177.933 176.300 0.167 0.000 0.987 191 D CA 1.282 55.384 54.000 0.171 0.000 0.829 191 D CB -0.349 40.534 40.800 0.139 0.000 0.961 191 D HN 0.748 nan 8.370 nan 0.000 0.460 192 W N -0.080 121.229 121.300 0.016 0.000 2.407 192 W HA -0.197 4.464 4.660 0.000 0.000 0.305 192 W C 2.037 178.659 176.519 0.172 0.000 1.196 192 W CA 0.823 58.145 57.345 -0.038 0.000 1.311 192 W CB -0.439 28.745 29.460 -0.461 0.000 1.135 192 W HN -0.036 nan 8.180 nan 0.000 0.514 193 Y N 0.479 120.980 120.300 0.336 0.000 2.421 193 Y HA -0.138 4.413 4.550 0.001 0.000 0.292 193 Y C 2.116 178.044 175.900 0.046 0.000 1.136 193 Y CA 1.486 59.708 58.100 0.204 0.000 1.255 193 Y CB -0.847 37.830 38.460 0.361 0.000 0.991 193 Y HN 0.027 nan 8.280 nan 0.000 0.552 194 L N 0.068 121.304 121.223 0.022 0.000 2.093 194 L HA -0.052 4.288 4.340 0.000 0.000 0.208 194 L C 2.277 179.003 176.870 -0.239 0.000 1.085 194 L CA 2.097 56.873 54.840 -0.106 0.000 0.755 194 L CB -0.800 41.253 42.059 -0.010 0.000 0.904 194 L HN 0.177 nan 8.230 nan 0.000 0.435 195 A N -2.715 119.904 122.820 -0.334 0.000 2.132 195 A HA 0.038 4.358 4.320 0.000 0.000 0.213 195 A C 0.494 177.595 177.584 -0.804 0.000 1.154 195 A CA 0.261 51.974 52.037 -0.541 0.000 0.753 195 A CB -0.358 18.274 19.000 -0.612 0.000 0.826 195 A HN 0.539 nan 8.150 nan 0.000 0.469 196 H N -0.238 118.529 119.070 -0.504 0.000 2.340 196 H HA 0.202 4.759 4.556 0.001 0.000 0.233 196 H C -2.141 172.952 175.328 -0.391 0.000 1.435 196 H CA -1.516 54.212 56.048 -0.534 0.000 1.389 196 H CB 0.741 29.883 29.762 -1.034 0.000 1.491 196 H HN 0.336 nan 8.280 nan 0.000 0.518 197 P HA -0.110 nan 4.420 nan 0.000 0.222 197 P C 1.227 178.482 177.300 -0.076 0.000 1.153 197 P CA 0.912 63.799 63.100 -0.356 0.000 0.798 197 P CB 0.525 32.066 31.700 -0.264 0.000 0.796 198 E N 0.211 120.409 120.200 -0.004 0.000 2.489 198 E HA 0.120 4.470 4.350 0.000 0.000 0.193 198 E C 0.519 177.205 176.600 0.142 0.000 1.057 198 E CA -0.206 56.233 56.400 0.065 0.000 0.866 198 E CB -0.629 29.088 29.700 0.028 0.000 0.916 198 E HN 0.026 nan 8.360 nan 0.000 0.500 199 A N 1.116 124.068 122.820 0.219 0.000 2.407 199 A HA 0.304 4.624 4.320 0.000 0.000 0.248 199 A C 0.102 177.862 177.584 0.294 0.000 1.082 199 A CA -0.183 52.019 52.037 0.275 0.000 0.785 199 A CB 0.170 19.386 19.000 0.359 0.000 1.020 199 A HN 0.129 nan 8.150 nan 0.000 0.489 200 T N 3.804 118.490 114.554 0.220 0.000 2.739 200 T HA 0.387 4.737 4.350 0.000 0.000 0.298 200 T C 0.096 174.833 174.700 0.063 0.000 0.929 200 T CA 0.095 62.298 62.100 0.171 0.000 1.014 200 T CB -0.448 68.523 68.868 0.172 0.000 0.914 200 T HN 0.403 nan 8.240 nan 0.000 0.509 201 L N 4.549 125.785 121.223 0.021 0.000 2.331 201 L HA 0.484 4.824 4.340 0.000 0.000 0.278 201 L C 0.127 176.893 176.870 -0.173 0.000 1.106 201 L CA -0.414 54.354 54.840 -0.120 0.000 0.824 201 L CB 0.478 42.419 42.059 -0.195 0.000 1.142 201 L HN 0.505 nan 8.230 nan 0.000 0.443 202 I N 2.343 122.729 120.570 -0.307 0.000 2.410 202 I HA 0.353 4.523 4.170 0.000 0.000 0.286 202 I C 0.532 176.532 176.117 -0.196 0.000 1.009 202 I CA -0.171 60.936 61.300 -0.321 0.000 1.111 202 I CB 1.901 39.554 38.000 -0.577 0.000 1.262 202 I HN 0.791 nan 8.210 nan 0.000 0.443 203 A N 5.004 127.754 122.820 -0.117 0.000 2.383 203 A HA 0.386 4.706 4.320 0.000 0.000 0.225 203 A C 1.875 179.437 177.584 -0.037 0.000 1.946 203 A CA 1.018 53.014 52.037 -0.069 0.000 0.739 203 A CB -1.113 17.849 19.000 -0.064 0.000 1.405 203 A HN 0.719 nan 8.150 nan 0.000 0.548 204 G N -2.101 106.669 108.800 -0.049 0.000 2.408 204 G HA2 0.343 4.303 3.960 0.000 0.000 0.213 204 G HA3 0.343 4.303 3.960 0.000 0.000 0.213 204 G C 1.235 176.110 174.900 -0.041 0.000 1.177 204 G CA 1.097 46.171 45.100 -0.044 0.000 0.802 204 G HN 1.952 nan 8.290 nan 0.000 0.533 205 G N -0.806 107.945 108.800 -0.080 0.000 2.159 205 G HA2 -0.270 3.691 3.960 0.000 0.000 0.227 205 G HA3 -0.270 3.691 3.960 0.000 0.000 0.227 205 G C 1.209 176.024 174.900 -0.143 0.000 0.986 205 G CA 1.242 46.268 45.100 -0.124 0.000 0.651 205 G HN 1.270 nan 8.290 nan 0.000 0.523 206 T N -2.885 111.612 114.554 -0.095 0.000 3.160 206 T HA 0.254 4.604 4.350 0.000 0.000 0.257 206 T C 1.248 175.894 174.700 -0.090 0.000 1.147 206 T CA 1.605 63.666 62.100 -0.065 0.000 1.064 206 T CB 0.273 69.140 68.868 -0.001 0.000 0.949 206 T HN 0.185 nan 8.240 nan 0.000 0.526 207 D N 0.194 120.484 120.400 -0.183 0.000 2.602 207 D HA 0.190 4.830 4.640 0.000 0.000 0.284 207 D C 2.167 178.024 176.300 -0.739 0.000 1.065 207 D CA 0.255 54.105 54.000 -0.249 0.000 0.923 207 D CB 0.300 41.043 40.800 -0.095 0.000 1.373 207 D HN 0.248 nan 8.370 nan 0.000 0.492 208 V N 1.971 121.338 119.914 -0.912 0.000 2.343 208 V HA -0.191 3.929 4.120 0.000 0.000 0.247 208 V C 2.470 178.028 176.094 -0.894 0.000 1.051 208 V CA 2.144 63.547 62.300 -1.496 0.000 1.036 208 V CB -0.760 30.554 31.823 -0.849 0.000 0.654 208 V HN 0.227 nan 8.190 nan 0.000 0.451 209 S N -0.191 115.243 115.700 -0.443 0.000 2.481 209 S HA 0.005 4.475 4.470 0.000 0.000 0.231 209 S C 1.844 176.371 174.600 -0.123 0.000 0.996 209 S CA 0.905 58.987 58.200 -0.197 0.000 0.942 209 S CB -0.514 62.623 63.200 -0.105 0.000 0.768 209 S HN 0.534 nan 8.310 nan 0.000 0.520 210 L N -0.481 120.636 121.223 -0.177 0.000 2.217 210 L HA 0.012 4.353 4.340 0.000 0.000 0.211 210 L C 2.425 179.383 176.870 0.146 0.000 1.107 210 L CA 0.823 55.656 54.840 -0.012 0.000 0.783 210 L CB -0.596 41.473 42.059 0.018 0.000 0.919 210 L HN 0.427 nan 8.230 nan 0.000 0.442 211 W N -0.895 120.424 121.300 0.032 0.000 2.402 211 W HA -0.081 4.579 4.660 0.000 0.000 0.286 211 W C 2.394 178.932 176.519 0.033 0.000 1.221 211 W CA 0.448 57.812 57.345 0.031 0.000 1.257 211 W CB -1.216 28.261 29.460 0.029 0.000 1.120 211 W HN 0.000 nan 8.180 nan 0.000 0.551 212 V N 1.011 121.053 119.914 0.213 0.000 2.500 212 V HA -0.175 3.945 4.120 0.000 0.000 0.243 212 V C 2.430 178.586 176.094 0.104 0.000 1.039 212 V CA 2.768 65.153 62.300 0.142 0.000 1.053 212 V CB -0.501 31.384 31.823 0.104 0.000 0.695 212 V HN 0.230 nan 8.190 nan 0.000 0.463 213 T N -2.801 111.804 114.554 0.084 0.000 2.896 213 T HA -0.024 4.326 4.350 0.000 0.000 0.263 213 T C 1.860 176.604 174.700 0.074 0.000 1.050 213 T CA 0.806 62.947 62.100 0.068 0.000 1.140 213 T CB -0.067 68.831 68.868 0.049 0.000 0.877 213 T HN 0.355 nan 8.240 nan 0.000 0.457 214 K N 1.219 121.674 120.400 0.091 0.000 2.266 214 K HA 0.493 4.813 4.320 0.000 0.000 0.209 214 K C 2.608 179.265 176.600 0.094 0.000 1.065 214 K CA 0.961 57.300 56.287 0.087 0.000 0.946 214 K CB -0.874 31.680 32.500 0.089 0.000 1.069 214 K HN 0.349 nan 8.250 nan 0.000 0.472 215 A N 1.594 124.491 122.820 0.129 0.000 2.216 215 A HA 0.039 4.360 4.320 0.000 0.000 0.214 215 A C 0.826 178.466 177.584 0.093 0.000 1.160 215 A CA 0.387 52.490 52.037 0.110 0.000 0.725 215 A CB -0.722 18.356 19.000 0.131 0.000 0.784 215 A HN 0.416 nan 8.150 nan 0.000 0.472 216 L N -1.054 120.230 121.223 0.101 0.000 3.762 216 L HA -0.233 4.107 4.340 0.000 0.000 0.460 216 L C 0.212 177.135 176.870 0.087 0.000 1.255 216 L CA 0.139 55.030 54.840 0.086 0.000 0.783 216 L CB -1.387 40.710 42.059 0.063 0.000 1.600 216 L HN 0.487 nan 8.230 nan 0.000 0.862 217 R N 0.110 120.681 120.500 0.118 0.000 2.486 217 R HA 0.401 4.741 4.340 0.000 0.000 0.286 217 R C -0.004 176.367 176.300 0.119 0.000 0.999 217 R CA -0.916 55.251 56.100 0.112 0.000 0.993 217 R CB 1.610 31.987 30.300 0.129 0.000 1.084 217 R HN 0.056 nan 8.270 nan 0.000 0.487 218 D N 2.048 122.505 120.400 0.095 0.000 2.193 218 D HA 0.334 4.974 4.640 0.000 0.000 0.249 218 D C -0.911 175.454 176.300 0.107 0.000 1.034 218 D CA -0.381 53.675 54.000 0.094 0.000 0.902 218 D CB 1.214 42.058 40.800 0.072 0.000 1.182 218 D HN 0.261 nan 8.370 nan 0.000 0.436 219 L N 4.676 125.967 121.223 0.113 0.000 2.415 219 L HA 0.365 4.705 4.340 0.000 0.000 0.268 219 L C -2.149 174.781 176.870 0.102 0.000 0.984 219 L CA -1.526 53.387 54.840 0.122 0.000 0.853 219 L CB 1.943 44.094 42.059 0.153 0.000 1.215 219 L HN 0.202 nan 8.230 nan 0.000 0.419 220 P HA 0.241 nan 4.420 nan 0.000 0.282 220 P C -0.638 176.724 177.300 0.104 0.000 1.259 220 P CA -0.413 62.740 63.100 0.090 0.000 0.826 220 P CB 1.296 33.041 31.700 0.074 0.000 1.064 221 E N -0.706 119.563 120.200 0.114 0.000 4.156 221 E HA -0.082 4.268 4.350 0.000 0.000 0.158 221 E C -1.366 175.359 176.600 0.207 0.000 1.861 221 E CA 0.104 56.597 56.400 0.156 0.000 0.926 221 E CB -0.743 29.022 29.700 0.108 0.000 1.062 221 E HN 0.186 nan 8.360 nan 0.000 0.347 222 V N 1.566 121.591 119.914 0.186 0.000 2.769 222 V HA 0.927 5.047 4.120 0.000 0.000 0.312 222 V C 0.063 176.137 176.094 -0.033 0.000 1.061 222 V CA -0.021 62.307 62.300 0.046 0.000 0.931 222 V CB 1.995 33.778 31.823 -0.068 0.000 1.010 222 V HN 0.632 nan 8.190 nan 0.000 0.433 223 A N 2.958 125.643 122.820 -0.226 0.000 2.449 223 A HA 0.880 5.201 4.320 0.000 0.000 0.302 223 A C -1.478 175.821 177.584 -0.475 0.000 1.048 223 A CA -0.383 51.441 52.037 -0.354 0.000 0.708 223 A CB 1.198 19.948 19.000 -0.417 0.000 1.274 223 A HN 0.602 nan 8.150 nan 0.000 0.410 224 F N 2.312 122.114 119.950 -0.247 0.000 2.361 224 F HA 0.362 4.889 4.527 0.000 0.000 0.364 224 F C 1.032 176.711 175.800 -0.201 0.000 1.117 224 F CA -0.303 57.588 58.000 -0.181 0.000 1.071 224 F CB 1.598 40.525 39.000 -0.121 0.000 1.188 224 F HN 0.508 nan 8.300 nan 0.000 0.464 225 L N 1.527 122.721 121.223 -0.047 0.000 2.558 225 L HA -0.011 4.330 4.340 0.000 0.000 0.225 225 L C 1.998 178.826 176.870 -0.070 0.000 1.128 225 L CA 0.401 55.178 54.840 -0.104 0.000 0.868 225 L CB -0.467 41.503 42.059 -0.148 0.000 1.006 225 L HN 0.646 nan 8.230 nan 0.000 0.454 226 S N -1.996 113.685 115.700 -0.033 0.000 2.555 226 S HA -0.094 4.376 4.470 0.000 0.000 0.230 226 S C 1.197 175.638 174.600 -0.265 0.000 0.978 226 S CA 0.446 58.565 58.200 -0.135 0.000 0.934 226 S CB -0.455 62.657 63.200 -0.147 0.000 0.766 226 S HN 0.461 nan 8.310 nan 0.000 0.533 227 H N -0.017 118.988 119.070 -0.108 0.000 2.524 227 H HA 0.405 4.961 4.556 0.000 0.000 0.297 227 H C -0.764 174.487 175.328 -0.127 0.000 1.115 227 H CA -0.395 55.578 56.048 -0.125 0.000 1.027 227 H CB 0.081 29.748 29.762 -0.158 0.000 1.591 227 H HN 0.363 nan 8.280 nan 0.000 0.543 228 C N 1.762 121.032 119.300 -0.049 0.000 3.164 228 C HA 0.191 4.651 4.460 0.000 0.000 0.250 228 C C 1.587 176.546 174.990 -0.052 0.000 1.151 228 C CA -0.720 58.264 59.018 -0.056 0.000 1.449 228 C CB -0.591 27.101 27.740 -0.081 0.000 1.825 228 C HN 0.558 nan 8.230 nan 0.000 0.478 229 K N 1.235 121.609 120.400 -0.043 0.000 2.103 229 K HA -0.161 4.159 4.320 0.000 0.000 0.207 229 K C 1.593 178.172 176.600 -0.035 0.000 1.048 229 K CA 2.221 58.482 56.287 -0.043 0.000 0.930 229 K CB 0.095 32.575 32.500 -0.035 0.000 0.716 229 K HN 0.841 nan 8.250 nan 0.000 0.444 230 D N 0.665 121.052 120.400 -0.021 0.000 2.348 230 D HA -0.154 4.487 4.640 0.000 0.000 0.216 230 D C 1.633 177.931 176.300 -0.003 0.000 0.970 230 D CA 0.653 54.647 54.000 -0.009 0.000 0.889 230 D CB -0.168 40.636 40.800 0.006 0.000 0.912 230 D HN 0.197 nan 8.370 nan 0.000 0.524 231 L N -0.333 120.883 121.223 -0.011 0.000 2.416 231 L HA 0.251 4.591 4.340 0.000 0.000 0.216 231 L C 1.138 177.992 176.870 -0.026 0.000 1.098 231 L CA 0.348 55.187 54.840 -0.002 0.000 0.840 231 L CB 0.111 42.161 42.059 -0.015 0.000 0.981 231 L HN 0.020 nan 8.230 nan 0.000 0.462 232 A N 0.215 123.008 122.820 -0.045 0.000 3.249 232 A HA 0.381 4.701 4.320 0.000 0.000 0.297 232 A C -0.542 176.999 177.584 -0.071 0.000 1.302 232 A CA -0.404 51.595 52.037 -0.063 0.000 1.074 232 A CB -0.156 18.800 19.000 -0.073 0.000 1.132 232 A HN 0.177 nan 8.150 nan 0.000 0.575 233 Q N 0.402 120.158 119.800 -0.072 0.000 2.353 233 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 233 Q C -1.073 174.846 176.000 -0.134 0.000 1.045 233 Q CA -0.252 55.498 55.803 -0.089 0.000 0.811 233 Q CB 2.468 31.170 28.738 -0.060 0.000 1.305 233 Q HN 0.581 nan 8.270 nan 0.000 0.447 234 I N 2.718 123.169 120.570 -0.197 0.000 2.371 234 I HA 0.376 4.546 4.170 0.000 0.000 0.282 234 I C 0.157 176.126 176.117 -0.247 0.000 1.031 234 I CA -0.277 60.822 61.300 -0.335 0.000 1.180 234 I CB 0.759 38.362 38.000 -0.661 0.000 1.336 234 I HN 0.194 nan 8.210 nan 0.000 0.467 235 R N 4.012 124.434 120.500 -0.130 0.000 2.787 235 R HA 0.455 4.795 4.340 0.000 0.000 0.271 235 R C -0.484 175.859 176.300 0.072 0.000 0.993 235 R CA -0.877 55.204 56.100 -0.031 0.000 0.993 235 R CB 2.308 32.597 30.300 -0.018 0.000 1.155 235 R HN 0.478 nan 8.270 nan 0.000 0.486 236 E N 1.357 121.624 120.200 0.113 0.000 2.081 236 E HA 0.103 4.453 4.350 0.000 0.000 0.276 236 E C -1.065 175.547 176.600 0.021 0.000 0.950 236 E CA -0.194 56.293 56.400 0.145 0.000 0.776 236 E CB 1.417 31.235 29.700 0.197 0.000 1.094 236 E HN 0.379 nan 8.360 nan 0.000 0.402 237 T N 3.803 118.338 114.554 -0.033 0.000 2.928 237 T HA 0.300 4.650 4.350 0.000 0.000 0.284 237 T C -1.815 172.835 174.700 -0.083 0.000 1.008 237 T CA -2.296 59.776 62.100 -0.045 0.000 1.057 237 T CB 1.195 70.043 68.868 -0.033 0.000 1.018 237 T HN 0.277 nan 8.240 nan 0.000 0.493 238 P HA -0.144 nan 4.420 nan 0.000 0.218 238 P C 0.678 177.931 177.300 -0.078 0.000 1.150 238 P CA 1.569 64.634 63.100 -0.059 0.000 0.841 238 P CB 0.005 31.682 31.700 -0.037 0.000 0.784 239 D N -2.938 117.417 120.400 -0.076 0.000 2.305 239 D HA 0.192 4.832 4.640 0.000 0.000 0.206 239 D C 1.293 177.527 176.300 -0.110 0.000 0.974 239 D CA 0.840 54.797 54.000 -0.072 0.000 0.871 239 D CB -0.055 40.720 40.800 -0.042 0.000 0.947 239 D HN 0.234 nan 8.370 nan 0.000 0.516 240 G N -1.099 107.591 108.800 -0.183 0.000 2.593 240 G HA2 0.255 4.215 3.960 0.000 0.000 0.103 240 G HA3 0.255 4.215 3.960 0.000 0.000 0.103 240 G C -1.763 172.852 174.900 -0.475 0.000 1.103 240 G CA -0.937 43.967 45.100 -0.327 0.000 1.109 240 G HN 0.111 nan 8.290 nan 0.000 0.516 241 Y N 0.907 121.274 120.300 0.111 0.000 2.326 241 Y HA 0.563 5.113 4.550 0.001 0.000 0.329 241 Y C 0.649 176.563 175.900 0.023 0.000 0.973 241 Y CA -0.312 57.845 58.100 0.095 0.000 1.162 241 Y CB 2.402 41.005 38.460 0.238 0.000 1.147 241 Y HN 0.695 nan 8.280 nan 0.000 0.456 242 G N 4.850 113.713 108.800 0.104 0.000 2.807 242 G HA2 0.451 4.411 3.960 0.000 0.000 0.316 242 G HA3 0.451 4.411 3.960 0.000 0.000 0.316 242 G C -0.444 174.451 174.900 -0.009 0.000 0.900 242 G CA -0.312 44.808 45.100 0.033 0.000 1.499 242 G HN 0.629 nan 8.290 nan 0.000 0.484 243 I N 2.477 123.039 120.570 -0.014 0.000 2.352 243 I HA 0.250 4.420 4.170 0.000 0.000 0.290 243 I C 1.334 177.420 176.117 -0.051 0.000 1.036 243 I CA -0.268 60.992 61.300 -0.068 0.000 1.336 243 I CB 1.331 39.292 38.000 -0.064 0.000 1.407 243 I HN 0.396 nan 8.210 nan 0.000 0.497 244 G N 3.914 112.678 108.800 -0.061 0.000 2.544 244 G HA2 0.316 4.277 3.960 0.000 0.000 0.242 244 G HA3 0.316 4.277 3.960 0.000 0.000 0.242 244 G C 0.932 175.811 174.900 -0.034 0.000 1.247 244 G CA -0.016 45.062 45.100 -0.037 0.000 0.840 244 G HN 0.832 nan 8.290 nan 0.000 0.578 245 A N 0.875 123.689 122.820 -0.011 0.000 2.067 245 A HA 0.141 4.462 4.320 0.000 0.000 0.219 245 A C 2.373 179.941 177.584 -0.025 0.000 1.158 245 A CA 1.793 53.824 52.037 -0.009 0.000 0.661 245 A CB -0.272 18.743 19.000 0.026 0.000 0.801 245 A HN 0.985 nan 8.150 nan 0.000 0.452 246 G N -0.829 107.950 108.800 -0.035 0.000 2.813 246 G HA2 0.286 4.246 3.960 0.000 0.000 0.209 246 G HA3 0.286 4.246 3.960 0.000 0.000 0.209 246 G C 0.461 175.318 174.900 -0.070 0.000 1.150 246 G CA 0.261 45.328 45.100 -0.055 0.000 0.785 246 G HN 0.231 nan 8.290 nan 0.000 0.535 247 V N 2.443 122.314 119.914 -0.072 0.000 2.585 247 V HA 0.212 4.332 4.120 0.000 0.000 0.296 247 V C 1.185 177.223 176.094 -0.094 0.000 1.035 247 V CA -0.002 62.246 62.300 -0.087 0.000 1.084 247 V CB 0.550 32.316 31.823 -0.096 0.000 0.953 247 V HN 0.410 nan 8.190 nan 0.000 0.483 248 T N 3.553 118.048 114.554 -0.098 0.000 2.898 248 T HA 0.259 4.609 4.350 0.000 0.000 0.301 248 T C 1.280 175.895 174.700 -0.141 0.000 1.049 248 T CA -0.709 61.323 62.100 -0.114 0.000 1.095 248 T CB 0.734 69.542 68.868 -0.100 0.000 0.976 248 T HN 0.298 nan 8.240 nan 0.000 0.539 249 I N 1.767 122.211 120.570 -0.211 0.000 2.264 249 I HA -0.144 4.026 4.170 0.000 0.000 0.248 249 I C 2.939 178.944 176.117 -0.186 0.000 1.111 249 I CA 1.707 62.827 61.300 -0.301 0.000 1.382 249 I CB -2.228 35.392 38.000 -0.632 0.000 1.060 249 I HN 0.902 nan 8.210 nan 0.000 0.418 250 A N 0.951 123.690 122.820 -0.134 0.000 1.940 250 A HA -0.127 4.193 4.320 0.000 0.000 0.219 250 A C 2.571 180.121 177.584 -0.057 0.000 1.176 250 A CA 2.120 54.111 52.037 -0.077 0.000 0.631 250 A CB -0.673 18.291 19.000 -0.061 0.000 0.814 250 A HN 0.438 nan 8.150 nan 0.000 0.446 251 A N -0.798 121.984 122.820 -0.063 0.000 1.897 251 A HA 0.091 4.412 4.320 0.000 0.000 0.215 251 A C 2.102 179.682 177.584 -0.005 0.000 1.181 251 A CA 1.481 53.494 52.037 -0.039 0.000 0.620 251 A CB -0.565 18.399 19.000 -0.060 0.000 0.821 251 A HN 0.628 nan 8.150 nan 0.000 0.443 252 L N -0.058 121.148 121.223 -0.028 0.000 2.083 252 L HA -0.106 4.234 4.340 0.000 0.000 0.209 252 L C 2.449 179.347 176.870 0.047 0.000 1.083 252 L CA 2.185 57.038 54.840 0.020 0.000 0.752 252 L CB -0.494 41.544 42.059 -0.034 0.000 0.899 252 L HN 0.446 nan 8.230 nan 0.000 0.433 253 R N -0.669 119.826 120.500 -0.008 0.000 2.081 253 R HA -0.154 4.186 4.340 0.000 0.000 0.235 253 R C 2.127 178.428 176.300 0.001 0.000 1.131 253 R CA 1.316 57.412 56.100 -0.007 0.000 0.960 253 R CB -0.335 29.953 30.300 -0.021 0.000 0.856 253 R HN 0.509 nan 8.270 nan 0.000 0.436 254 A N 0.450 123.277 122.820 0.012 0.000 1.902 254 A HA -0.195 4.125 4.320 0.000 0.000 0.217 254 A C 1.938 179.544 177.584 0.037 0.000 1.181 254 A CA 1.264 53.309 52.037 0.014 0.000 0.623 254 A CB -0.736 18.273 19.000 0.015 0.000 0.818 254 A HN 0.515 nan 8.150 nan 0.000 0.443 255 F N 1.001 120.902 119.950 -0.081 0.000 2.146 255 F HA 0.045 4.572 4.527 0.000 0.000 0.298 255 F C 2.394 178.128 175.800 -0.111 0.000 1.096 255 F CA 1.059 58.994 58.000 -0.109 0.000 1.275 255 F CB -0.443 38.481 39.000 -0.128 0.000 1.008 255 F HN 0.216 nan 8.300 nan 0.000 0.480 256 A N -0.247 122.470 122.820 -0.171 0.000 2.067 256 A HA -0.157 4.164 4.320 0.000 0.000 0.219 256 A C 1.966 179.431 177.584 -0.198 0.000 1.158 256 A CA 1.385 53.297 52.037 -0.210 0.000 0.661 256 A CB -0.896 18.092 19.000 -0.019 0.000 0.801 256 A HN 0.479 nan 8.150 nan 0.000 0.452 257 E N -0.016 120.089 120.200 -0.158 0.000 2.164 257 E HA -0.187 4.163 4.350 0.000 0.000 0.206 257 E C 1.838 178.342 176.600 -0.160 0.000 1.032 257 E CA 1.961 58.286 56.400 -0.125 0.000 0.832 257 E CB -0.500 29.142 29.700 -0.098 0.000 0.742 257 E HN 0.533 nan 8.360 nan 0.000 0.460 258 G N -0.178 108.474 108.800 -0.247 0.000 2.624 258 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 258 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 258 G C -0.863 173.864 174.900 -0.287 0.000 1.274 258 G CA 0.647 45.598 45.100 -0.248 0.000 0.856 258 G HN 0.272 nan 8.290 nan 0.000 0.555 259 P HA -0.113 nan 4.420 nan 0.000 0.215 259 P C 0.092 177.043 177.300 -0.582 0.000 1.163 259 P CA 1.237 64.049 63.100 -0.480 0.000 0.894 259 P CB -0.072 31.265 31.700 -0.604 0.000 0.791 260 H N -2.188 116.769 119.070 -0.188 0.000 2.541 260 H HA 0.249 4.805 4.556 0.000 0.000 0.246 260 H C -1.902 173.369 175.328 -0.094 0.000 1.341 260 H CA -1.692 54.296 56.048 -0.099 0.000 1.469 260 H CB 1.261 30.988 29.762 -0.059 0.000 1.472 260 H HN 0.073 nan 8.280 nan 0.000 0.503 261 P HA -0.141 nan 4.420 nan 0.000 0.219 261 P C 1.578 178.878 177.300 0.000 0.000 1.146 261 P CA 1.255 64.340 63.100 -0.026 0.000 0.808 261 P CB 0.401 32.077 31.700 -0.040 0.000 0.779 262 A N -0.570 122.263 122.820 0.021 0.000 1.898 262 A HA -0.148 4.172 4.320 0.000 0.000 0.216 262 A C 2.103 179.692 177.584 0.007 0.000 1.181 262 A CA 1.384 53.426 52.037 0.009 0.000 0.620 262 A CB -1.580 17.426 19.000 0.010 0.000 0.819 262 A HN 0.193 nan 8.150 nan 0.000 0.442 263 L N -0.288 120.951 121.223 0.027 0.000 2.093 263 L HA 0.024 4.364 4.340 0.000 0.000 0.208 263 L C 2.567 179.450 176.870 0.021 0.000 1.085 263 L CA 2.122 56.972 54.840 0.015 0.000 0.755 263 L CB -0.684 41.374 42.059 -0.001 0.000 0.904 263 L HN 0.308 nan 8.230 nan 0.000 0.435 264 A N -0.311 122.519 122.820 0.015 0.000 1.902 264 A HA -0.065 4.255 4.320 0.000 0.000 0.217 264 A C 2.326 179.917 177.584 0.011 0.000 1.181 264 A CA 1.511 53.551 52.037 0.004 0.000 0.623 264 A CB -1.603 17.386 19.000 -0.019 0.000 0.818 264 A HN 0.533 nan 8.150 nan 0.000 0.443 265 G N -0.530 108.276 108.800 0.010 0.000 2.422 265 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 265 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 265 G C 1.476 176.397 174.900 0.034 0.000 1.140 265 G CA 1.135 46.244 45.100 0.015 0.000 0.775 265 G HN 0.473 nan 8.290 nan 0.000 0.545 266 L N 0.281 121.526 121.223 0.037 0.000 2.072 266 L HA 0.236 4.576 4.340 0.000 0.000 0.205 266 L C 2.546 179.481 176.870 0.107 0.000 1.079 266 L CA 1.171 56.047 54.840 0.061 0.000 0.752 266 L CB -0.275 41.810 42.059 0.043 0.000 0.906 266 L HN 0.141 nan 8.230 nan 0.000 0.436 267 L N -0.592 120.692 121.223 0.101 0.000 2.362 267 L HA -0.151 4.189 4.340 0.000 0.000 0.219 267 L C 2.658 179.607 176.870 0.132 0.000 1.134 267 L CA 0.775 55.697 54.840 0.138 0.000 0.807 267 L CB -0.544 41.540 42.059 0.041 0.000 0.927 267 L HN 0.359 nan 8.230 nan 0.000 0.447 268 R N 0.982 121.533 120.500 0.086 0.000 2.096 268 R HA -0.178 4.163 4.340 0.000 0.000 0.240 268 R C 1.795 178.156 176.300 0.101 0.000 1.139 268 R CA 1.591 57.734 56.100 0.071 0.000 0.952 268 R CB -0.021 30.304 30.300 0.042 0.000 0.854 268 R HN 0.283 nan 8.270 nan 0.000 0.436 269 R N -0.620 119.951 120.500 0.117 0.000 2.363 269 R HA 0.056 4.397 4.340 0.000 0.000 0.236 269 R C -0.369 176.008 176.300 0.127 0.000 0.966 269 R CA -0.332 55.838 56.100 0.117 0.000 1.100 269 R CB 0.003 30.374 30.300 0.117 0.000 1.125 269 R HN 0.102 nan 8.270 nan 0.000 0.514 270 F N 1.404 121.371 119.950 0.028 0.000 2.444 270 F HA 0.212 4.740 4.527 0.000 0.000 0.360 270 F C 1.183 176.994 175.800 0.018 0.000 1.106 270 F CA 0.169 58.182 58.000 0.023 0.000 1.170 270 F CB 0.380 39.390 39.000 0.017 0.000 1.113 270 F HN 0.249 nan 8.300 nan 0.000 0.521 271 A N 3.364 126.223 122.820 0.065 0.000 5.251 271 A HA -0.300 4.020 4.320 0.000 0.000 0.334 271 A C 0.523 178.169 177.584 0.103 0.000 1.764 271 A CA 1.815 53.914 52.037 0.103 0.000 0.708 271 A CB -2.027 17.125 19.000 0.253 0.000 1.420 271 A HN 1.631 nan 8.150 nan 0.000 0.394 272 S N -2.202 113.565 115.700 0.112 0.000 2.705 272 S HA 0.630 5.101 4.470 0.000 0.000 0.280 272 S C 0.237 174.873 174.600 0.061 0.000 1.174 272 S CA 0.681 58.923 58.200 0.068 0.000 0.823 272 S CB 1.618 64.837 63.200 0.032 0.000 1.162 272 S HN 1.152 nan 8.310 nan 0.000 0.487 273 E N 0.526 120.747 120.200 0.034 0.000 2.077 273 E HA -0.112 4.238 4.350 0.000 0.000 0.193 273 E C 1.824 178.426 176.600 0.004 0.000 0.989 273 E CA 1.839 58.250 56.400 0.018 0.000 0.800 273 E CB -0.431 29.277 29.700 0.013 0.000 0.746 273 E HN 0.674 nan 8.360 nan 0.000 0.452 274 Q N -0.969 118.830 119.800 -0.002 0.000 2.291 274 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 274 Q C 1.880 177.874 176.000 -0.008 0.000 0.976 274 Q CA 1.236 57.030 55.803 -0.016 0.000 0.875 274 Q CB 0.214 28.935 28.738 -0.028 0.000 0.927 274 Q HN 0.199 nan 8.270 nan 0.000 0.450 275 V N -0.738 119.186 119.914 0.017 0.000 2.672 275 V HA -0.026 4.094 4.120 0.000 0.000 0.242 275 V C 1.892 178.003 176.094 0.028 0.000 1.059 275 V CA 0.809 63.130 62.300 0.035 0.000 1.081 275 V CB -0.247 31.624 31.823 0.080 0.000 0.752 275 V HN 0.157 nan 8.190 nan 0.000 0.472 276 R N 0.225 120.743 120.500 0.029 0.000 2.127 276 R HA -0.170 4.170 4.340 0.000 0.000 0.238 276 R C 2.330 178.591 176.300 -0.066 0.000 1.134 276 R CA 1.237 57.315 56.100 -0.037 0.000 0.975 276 R CB -0.197 30.087 30.300 -0.026 0.000 0.865 276 R HN 0.469 nan 8.270 nan 0.000 0.447 277 Q N -0.337 119.436 119.800 -0.046 0.000 2.291 277 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 277 Q C 1.932 177.891 176.000 -0.069 0.000 0.970 277 Q CA 1.458 57.227 55.803 -0.056 0.000 0.876 277 Q CB 0.382 29.091 28.738 -0.048 0.000 0.935 277 Q HN 0.436 nan 8.270 nan 0.000 0.455 278 V N -4.822 115.054 119.914 -0.063 0.000 3.480 278 V HA 0.487 4.608 4.120 0.000 0.000 0.263 278 V C 0.835 176.892 176.094 -0.063 0.000 1.442 278 V CA 0.154 62.414 62.300 -0.068 0.000 1.053 278 V CB -0.183 31.601 31.823 -0.064 0.000 0.846 278 V HN 0.002 nan 8.190 nan 0.000 0.440 279 A N 2.446 125.234 122.820 -0.053 0.000 2.477 279 A HA 0.611 4.932 4.320 0.000 0.000 0.246 279 A C 0.619 178.142 177.584 -0.102 0.000 1.078 279 A CA 0.818 52.827 52.037 -0.048 0.000 0.770 279 A CB -0.196 18.808 19.000 0.007 0.000 1.011 279 A HN 0.885 nan 8.150 nan 0.000 0.494 280 T N -0.291 114.217 114.554 -0.076 0.000 2.942 280 T HA 0.586 4.936 4.350 0.000 0.000 0.289 280 T C 0.949 175.607 174.700 -0.070 0.000 1.044 280 T CA -0.532 61.517 62.100 -0.086 0.000 1.023 280 T CB 0.851 69.682 68.868 -0.061 0.000 1.123 280 T HN 0.321 nan 8.240 nan 0.000 0.512 281 I N 0.820 121.347 120.570 -0.071 0.000 2.353 281 I HA 0.097 4.268 4.170 0.000 0.000 0.248 281 I C 2.807 178.935 176.117 0.019 0.000 1.119 281 I CA 1.345 62.626 61.300 -0.032 0.000 1.417 281 I CB -0.747 37.230 38.000 -0.039 0.000 1.078 281 I HN 0.906 nan 8.210 nan 0.000 0.421 282 G N 0.690 109.493 108.800 0.005 0.000 2.422 282 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 282 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 282 G C 1.754 176.688 174.900 0.057 0.000 1.146 282 G CA 0.835 45.948 45.100 0.022 0.000 0.769 282 G HN 0.496 nan 8.290 nan 0.000 0.547 283 G N 0.435 109.263 108.800 0.046 0.000 2.402 283 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 283 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 283 G C 1.640 176.616 174.900 0.127 0.000 1.162 283 G CA 0.989 46.129 45.100 0.067 0.000 0.777 283 G HN 0.497 nan 8.290 nan 0.000 0.539 284 N N 0.246 119.030 118.700 0.140 0.000 2.188 284 N HA -0.032 4.708 4.740 0.000 0.000 0.184 284 N C 2.228 177.894 175.510 0.260 0.000 1.018 284 N CA 0.743 53.921 53.050 0.213 0.000 0.858 284 N CB -0.069 38.567 38.487 0.249 0.000 0.989 284 N HN 0.351 nan 8.380 nan 0.000 0.426 285 I N 0.796 121.518 120.570 0.254 0.000 2.333 285 I HA -0.112 4.058 4.170 0.000 0.000 0.246 285 I C 2.311 178.706 176.117 0.462 0.000 1.106 285 I CA 0.693 62.220 61.300 0.379 0.000 1.411 285 I CB -0.175 37.950 38.000 0.207 0.000 1.082 285 I HN 0.089 nan 8.210 nan 0.000 0.420 286 A N 0.362 123.365 122.820 0.306 0.000 2.119 286 A HA -0.175 4.145 4.320 0.000 0.000 0.217 286 A C 1.915 179.683 177.584 0.306 0.000 1.153 286 A CA 1.478 53.716 52.037 0.336 0.000 0.692 286 A CB -0.679 18.451 19.000 0.217 0.000 0.799 286 A HN 0.422 nan 8.150 nan 0.000 0.458 287 N N 0.169 119.033 118.700 0.274 0.000 2.142 287 N HA 0.016 4.756 4.740 0.000 0.000 0.186 287 N C 1.101 176.744 175.510 0.223 0.000 1.023 287 N CA 1.656 54.849 53.050 0.238 0.000 0.852 287 N CB -0.313 38.298 38.487 0.206 0.000 0.998 287 N HN 0.661 nan 8.380 nan 0.000 0.424 288 G N -0.180 108.815 108.800 0.325 0.000 2.326 288 G HA2 -0.232 3.728 3.960 0.000 0.000 0.286 288 G HA3 -0.232 3.728 3.960 0.000 0.000 0.286 288 G C -0.327 174.622 174.900 0.081 0.000 1.096 288 G CA 0.610 45.920 45.100 0.350 0.000 1.003 288 G HN 0.563 nan 8.290 nan 0.000 0.503 289 S N 0.495 116.223 115.700 0.047 0.000 2.480 289 S HA 0.682 5.152 4.470 0.000 0.000 0.286 289 S C -0.036 174.531 174.600 -0.055 0.000 1.180 289 S CA -0.972 57.235 58.200 0.012 0.000 1.075 289 S CB 1.440 64.670 63.200 0.050 0.000 0.996 289 S HN 0.185 nan 8.310 nan 0.000 0.487 290 P HA 0.028 nan 4.420 nan 0.000 0.230 290 P C 0.637 177.920 177.300 -0.028 0.000 1.158 290 P CA 0.867 63.961 63.100 -0.010 0.000 0.769 290 P CB -0.111 31.650 31.700 0.102 0.000 0.807 291 I N -2.105 118.459 120.570 -0.010 0.000 4.018 291 I HA 0.249 4.420 4.170 0.000 0.000 0.337 291 I C 1.218 177.305 176.117 -0.050 0.000 1.327 291 I CA -0.440 60.843 61.300 -0.029 0.000 1.100 291 I CB -0.203 37.788 38.000 -0.016 0.000 1.025 291 I HN -0.205 nan 8.210 nan 0.000 0.396 292 G N 1.295 110.071 108.800 -0.039 0.000 2.380 292 G HA2 0.029 3.990 3.960 0.000 0.000 0.242 292 G HA3 0.029 3.990 3.960 0.000 0.000 0.242 292 G C 0.157 175.049 174.900 -0.013 0.000 1.298 292 G CA -0.101 44.989 45.100 -0.017 0.000 0.878 292 G HN 0.141 nan 8.290 nan 0.000 0.542 293 D N 1.822 122.226 120.400 0.007 0.000 2.301 293 D HA -0.012 4.629 4.640 0.000 0.000 0.206 293 D C 2.429 178.824 176.300 0.157 0.000 0.979 293 D CA 0.900 54.925 54.000 0.042 0.000 0.874 293 D CB 0.022 40.794 40.800 -0.045 0.000 0.968 293 D HN 0.501 nan 8.370 nan 0.000 0.510 294 G N 2.446 111.410 108.800 0.273 0.000 2.552 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 294 G C -0.736 174.245 174.900 0.134 0.000 1.240 294 G CA 0.697 45.922 45.100 0.210 0.000 0.796 294 G HN 0.242 nan 8.290 nan 0.000 0.568 295 P HA -0.094 nan 4.420 nan 0.000 0.216 295 P C -1.295 176.053 177.300 0.080 0.000 1.157 295 P CA 2.170 65.362 63.100 0.152 0.000 0.880 295 P CB -0.884 30.872 31.700 0.094 0.000 0.791 296 P HA -0.159 nan 4.420 nan 0.000 0.218 296 P C 1.425 178.712 177.300 -0.022 0.000 1.148 296 P CA 2.044 65.137 63.100 -0.012 0.000 0.822 296 P CB -0.620 31.054 31.700 -0.043 0.000 0.784 297 A N -0.465 122.353 122.820 -0.004 0.000 1.855 297 A HA -0.142 4.178 4.320 0.000 0.000 0.215 297 A C 2.199 179.775 177.584 -0.012 0.000 1.191 297 A CA 1.403 53.428 52.037 -0.018 0.000 0.613 297 A CB -1.583 17.417 19.000 0.001 0.000 0.829 297 A HN 0.087 nan 8.150 nan 0.000 0.442 298 L N -0.672 120.562 121.223 0.019 0.000 2.056 298 L HA -0.155 4.185 4.340 0.000 0.000 0.207 298 L C 2.515 179.408 176.870 0.037 0.000 1.078 298 L CA 1.146 55.997 54.840 0.019 0.000 0.749 298 L CB -0.693 41.396 42.059 0.049 0.000 0.901 298 L HN 0.357 nan 8.230 nan 0.000 0.433 299 I N 0.509 121.121 120.570 0.069 0.000 2.127 299 I HA -0.291 3.879 4.170 0.000 0.000 0.241 299 I C 2.840 178.983 176.117 0.043 0.000 1.075 299 I CA 1.350 62.698 61.300 0.081 0.000 1.334 299 I CB -0.476 37.595 38.000 0.118 0.000 1.040 299 I HN 0.186 nan 8.210 nan 0.000 0.405 300 A N 1.156 123.982 122.820 0.010 0.000 2.024 300 A HA -0.213 4.107 4.320 0.000 0.000 0.220 300 A C 2.144 179.724 177.584 -0.006 0.000 1.164 300 A CA 2.061 54.087 52.037 -0.018 0.000 0.643 300 A CB -0.762 18.195 19.000 -0.071 0.000 0.806 300 A HN 0.652 nan 8.150 nan 0.000 0.451 301 M N -2.593 117.005 119.600 -0.004 0.000 2.475 301 M HA 0.517 4.997 4.480 0.000 0.000 0.261 301 M C 0.835 177.146 176.300 0.018 0.000 1.177 301 M CA 0.431 55.734 55.300 0.005 0.000 0.979 301 M CB -0.220 32.362 32.600 -0.030 0.000 1.482 301 M HN 0.524 nan 8.290 nan 0.000 0.484 302 G N 1.405 110.221 108.800 0.027 0.000 2.371 302 G HA2 -0.099 3.861 3.960 0.000 0.000 0.299 302 G HA3 -0.099 3.861 3.960 0.000 0.000 0.299 302 G C 0.035 174.954 174.900 0.032 0.000 1.014 302 G CA 0.223 45.343 45.100 0.035 0.000 1.097 302 G HN 1.045 nan 8.290 nan 0.000 0.512 303 A N 0.145 122.982 122.820 0.029 0.000 2.327 303 A HA 0.859 5.180 4.320 0.000 0.000 0.283 303 A C 0.791 178.391 177.584 0.026 0.000 1.127 303 A CA 0.521 52.573 52.037 0.025 0.000 0.810 303 A CB 0.843 19.852 19.000 0.016 0.000 1.066 303 A HN 1.969 nan 8.150 nan 0.000 0.492 304 S N 1.581 117.289 115.700 0.014 0.000 2.578 304 S HA 0.643 5.113 4.470 0.000 0.000 0.283 304 S C -0.477 174.108 174.600 -0.026 0.000 1.195 304 S CA -0.619 57.580 58.200 -0.001 0.000 1.050 304 S CB 1.081 64.279 63.200 -0.004 0.000 1.012 304 S HN 0.906 nan 8.310 nan 0.000 0.511 305 L N 2.025 123.214 121.223 -0.056 0.000 2.334 305 L HA 0.671 5.011 4.340 0.000 0.000 0.275 305 L C -0.406 176.389 176.870 -0.125 0.000 1.036 305 L CA 0.194 54.962 54.840 -0.120 0.000 0.807 305 L CB 1.959 43.887 42.059 -0.218 0.000 1.231 305 L HN 0.902 nan 8.230 nan 0.000 0.438 306 T N 5.506 119.976 114.554 -0.140 0.000 2.809 306 T HA 0.555 4.905 4.350 0.000 0.000 0.284 306 T C -0.502 174.090 174.700 -0.180 0.000 0.992 306 T CA -0.332 61.690 62.100 -0.130 0.000 0.957 306 T CB 0.678 69.493 68.868 -0.088 0.000 0.942 306 T HN 0.392 nan 8.240 nan 0.000 0.439 307 L N 3.034 124.141 121.223 -0.194 0.000 2.325 307 L HA 0.684 5.025 4.340 0.000 0.000 0.278 307 L C 0.279 176.979 176.870 -0.282 0.000 1.023 307 L CA -1.013 53.682 54.840 -0.242 0.000 0.811 307 L CB 1.800 43.742 42.059 -0.194 0.000 1.249 307 L HN 0.400 nan 8.230 nan 0.000 0.431 308 R N 2.265 122.464 120.500 -0.502 0.000 2.476 308 R HA 0.349 4.689 4.340 0.000 0.000 0.305 308 R C -0.486 175.458 176.300 -0.594 0.000 0.965 308 R CA -0.666 55.084 56.100 -0.584 0.000 0.867 308 R CB 1.296 31.151 30.300 -0.742 0.000 1.176 308 R HN 0.553 nan 8.270 nan 0.000 0.447 309 R N 3.574 123.927 120.500 -0.246 0.000 3.760 309 R HA 0.202 4.543 4.340 0.000 0.000 0.310 309 R C 0.155 176.456 176.300 0.001 0.000 1.414 309 R CA 0.798 56.846 56.100 -0.087 0.000 1.410 309 R CB 0.290 30.555 30.300 -0.059 0.000 1.459 309 R HN 1.082 nan 8.270 nan 0.000 0.663 310 G N 1.463 110.313 108.800 0.084 0.000 5.347 310 G HA2 -0.424 3.537 3.960 0.000 0.000 0.299 310 G HA3 -0.424 3.537 3.960 0.000 0.000 0.299 310 G C 0.638 175.590 174.900 0.088 0.000 1.492 310 G CA 0.494 45.688 45.100 0.157 0.000 0.991 310 G HN 0.481 nan 8.290 nan 0.000 0.749 311 Q N 0.936 120.757 119.800 0.034 0.000 2.431 311 Q HA 0.282 4.623 4.340 0.000 0.000 0.244 311 Q C 0.808 176.798 176.000 -0.017 0.000 0.880 311 Q CA 0.802 56.615 55.803 0.016 0.000 0.954 311 Q CB 0.063 28.812 28.738 0.018 0.000 1.105 311 Q HN 0.609 nan 8.270 nan 0.000 0.558 312 E N 1.350 121.531 120.200 -0.031 0.000 2.529 312 E HA -0.056 4.295 4.350 0.000 0.000 0.259 312 E C -0.426 176.127 176.600 -0.079 0.000 0.966 312 E CA 0.441 56.812 56.400 -0.048 0.000 0.937 312 E CB 0.458 30.129 29.700 -0.049 0.000 0.923 312 E HN 0.125 nan 8.360 nan 0.000 0.468 313 R N 3.405 123.864 120.500 -0.068 0.000 2.547 313 R HA 0.166 4.506 4.340 0.000 0.000 0.280 313 R C -0.421 175.837 176.300 -0.071 0.000 1.630 313 R CA -0.411 55.639 56.100 -0.083 0.000 1.470 313 R CB 0.387 30.648 30.300 -0.065 0.000 1.178 313 R HN 0.346 nan 8.270 nan 0.000 0.591 314 R N 1.468 121.920 120.500 -0.079 0.000 2.594 314 R HA 0.252 4.593 4.340 0.000 0.000 0.272 314 R C -0.066 176.193 176.300 -0.069 0.000 1.074 314 R CA 0.044 56.108 56.100 -0.061 0.000 1.105 314 R CB 0.982 31.250 30.300 -0.052 0.000 1.008 314 R HN 0.265 nan 8.270 nan 0.000 0.472 315 R N 3.127 123.598 120.500 -0.049 0.000 2.750 315 R HA 0.550 4.890 4.340 0.000 0.000 0.281 315 R C -1.033 175.249 176.300 -0.031 0.000 0.972 315 R CA -0.613 55.459 56.100 -0.048 0.000 0.912 315 R CB 1.627 31.904 30.300 -0.037 0.000 1.187 315 R HN 0.748 nan 8.270 nan 0.000 0.464 316 M N 1.148 120.730 119.600 -0.030 0.000 2.732 316 M HA 0.495 4.975 4.480 0.000 0.000 0.272 316 M C -2.981 173.321 176.300 0.004 0.000 1.203 316 M CA -2.101 53.196 55.300 -0.005 0.000 0.841 316 M CB 2.423 35.030 32.600 0.011 0.000 1.685 316 M HN 0.232 nan 8.290 nan 0.000 0.492 317 P HA 0.118 nan 4.420 nan 0.000 0.268 317 P C 0.540 177.881 177.300 0.068 0.000 1.204 317 P CA -0.357 62.770 63.100 0.046 0.000 0.768 317 P CB 0.544 32.278 31.700 0.057 0.000 0.842 318 L N 4.480 125.752 121.223 0.081 0.000 2.043 318 L HA -0.231 4.109 4.340 0.000 0.000 0.212 318 L C 2.097 179.106 176.870 0.233 0.000 1.075 318 L CA 1.921 56.834 54.840 0.122 0.000 0.752 318 L CB -1.076 41.077 42.059 0.157 0.000 0.891 318 L HN 0.451 nan 8.230 nan 0.000 0.432 319 E N -1.237 119.112 120.200 0.247 0.000 2.209 319 E HA -0.267 4.083 4.350 0.000 0.000 0.196 319 E C 1.291 178.044 176.600 0.255 0.000 0.993 319 E CA 1.634 58.219 56.400 0.309 0.000 0.819 319 E CB -0.720 29.106 29.700 0.211 0.000 0.745 319 E HN 0.538 nan 8.360 nan 0.000 0.477 320 D N 0.205 120.703 120.400 0.163 0.000 2.312 320 D HA -0.053 4.588 4.640 0.000 0.000 0.211 320 D C 1.452 177.811 176.300 0.099 0.000 0.964 320 D CA 0.382 54.452 54.000 0.116 0.000 0.877 320 D CB -0.492 40.358 40.800 0.083 0.000 0.924 320 D HN 0.194 nan 8.370 nan 0.000 0.515 321 F N 0.929 120.799 119.950 -0.134 0.000 2.146 321 F HA 0.016 4.543 4.527 0.000 0.000 0.298 321 F C 0.301 175.904 175.800 -0.328 0.000 1.096 321 F CA 0.440 58.248 58.000 -0.319 0.000 1.275 321 F CB -0.327 38.329 39.000 -0.573 0.000 1.008 321 F HN -0.257 nan 8.300 nan 0.000 0.480 322 F N 1.607 121.504 119.950 -0.087 0.000 2.404 322 F HA 0.228 4.755 4.527 0.000 0.000 0.359 322 F C 0.878 176.626 175.800 -0.087 0.000 1.134 322 F CA -0.443 57.450 58.000 -0.178 0.000 1.160 322 F CB 0.290 39.269 39.000 -0.034 0.000 1.186 322 F HN -0.133 nan 8.300 nan 0.000 0.526 323 L N 1.289 122.515 121.223 0.006 0.000 2.116 323 L HA 0.198 4.538 4.340 0.000 0.000 0.200 323 L C 0.666 177.573 176.870 0.061 0.000 1.084 323 L CA 0.876 55.730 54.840 0.025 0.000 0.766 323 L CB -0.124 41.922 42.059 -0.022 0.000 0.930 323 L HN 0.468 nan 8.230 nan 0.000 0.453 324 E N -2.091 118.139 120.200 0.050 0.000 2.445 324 E HA 0.225 4.575 4.350 0.000 0.000 0.273 324 E C -1.661 175.001 176.600 0.104 0.000 0.961 324 E CA -0.953 55.499 56.400 0.086 0.000 0.807 324 E CB 1.692 31.435 29.700 0.071 0.000 1.362 324 E HN -0.055 nan 8.360 nan 0.000 0.453 325 Y N 1.923 122.237 120.300 0.023 0.000 2.620 325 Y HA -0.056 4.494 4.550 0.000 0.000 0.330 325 Y C 0.606 176.514 175.900 0.014 0.000 1.186 325 Y CA 0.613 58.725 58.100 0.019 0.000 1.467 325 Y CB 0.285 38.752 38.460 0.012 0.000 1.262 325 Y HN 0.471 nan 8.280 nan 0.000 0.550 326 R N 2.260 122.427 120.500 -0.555 0.000 3.641 326 R HA -0.242 4.099 4.340 0.000 0.000 0.286 326 R C -0.996 175.216 176.300 -0.146 0.000 1.153 326 R CA 1.236 57.120 56.100 -0.360 0.000 0.775 326 R CB -1.457 28.665 30.300 -0.297 0.000 1.215 326 R HN 0.645 nan 8.270 nan 0.000 0.474 327 K N 0.869 121.202 120.400 -0.111 0.000 2.615 327 K HA 0.346 4.666 4.320 0.000 0.000 0.249 327 K C -1.200 175.313 176.600 -0.145 0.000 0.977 327 K CA -0.452 55.784 56.287 -0.085 0.000 0.833 327 K CB 1.375 33.854 32.500 -0.036 0.000 1.208 327 K HN -0.044 nan 8.250 nan 0.000 0.443 328 Q N 1.378 121.042 119.800 -0.226 0.000 2.423 328 Q HA 0.299 4.639 4.340 0.000 0.000 0.278 328 Q C -1.258 174.530 176.000 -0.352 0.000 1.097 328 Q CA -0.815 54.674 55.803 -0.525 0.000 0.809 328 Q CB 1.861 30.073 28.738 -0.876 0.000 1.391 328 Q HN 0.520 nan 8.270 nan 0.000 0.428 329 D N 1.550 121.714 120.400 -0.393 0.000 2.767 329 D HA 0.034 4.674 4.640 0.000 0.000 0.231 329 D C -0.835 175.561 176.300 0.160 0.000 1.105 329 D CA 0.159 54.136 54.000 -0.038 0.000 1.024 329 D CB -0.003 40.827 40.800 0.049 0.000 1.123 329 D HN 0.265 nan 8.370 nan 0.000 0.470 330 R N 1.724 122.294 120.500 0.117 0.000 2.476 330 R HA 0.287 4.627 4.340 0.000 0.000 0.305 330 R C -0.158 176.204 176.300 0.103 0.000 0.965 330 R CA -0.799 55.421 56.100 0.199 0.000 0.867 330 R CB 1.034 31.497 30.300 0.271 0.000 1.176 330 R HN -0.008 nan 8.270 nan 0.000 0.447 331 R N 3.752 124.300 120.500 0.079 0.000 2.582 331 R HA 0.247 4.588 4.340 0.000 0.000 0.271 331 R C -2.291 174.025 176.300 0.026 0.000 1.078 331 R CA -1.957 54.162 56.100 0.033 0.000 1.127 331 R CB 0.263 30.567 30.300 0.007 0.000 1.038 331 R HN 0.483 nan 8.270 nan 0.000 0.500 332 P HA 0.045 nan 4.420 nan 0.000 0.267 332 P C 0.578 177.781 177.300 -0.161 0.000 1.205 332 P CA 0.656 63.708 63.100 -0.079 0.000 0.765 332 P CB 0.493 32.143 31.700 -0.083 0.000 0.828 333 G N 1.556 110.132 108.800 -0.374 0.000 2.179 333 G HA2 -0.268 3.693 3.960 0.000 0.000 0.260 333 G HA3 -0.268 3.693 3.960 0.000 0.000 0.260 333 G C 0.078 174.920 174.900 -0.096 0.000 0.977 333 G CA -0.036 44.753 45.100 -0.519 0.000 0.641 333 G HN 0.618 nan 8.290 nan 0.000 0.533 334 E N 0.030 120.288 120.200 0.096 0.000 2.166 334 E HA 0.652 5.002 4.350 0.000 0.000 0.275 334 E C -0.055 176.807 176.600 0.436 0.000 0.941 334 E CA -1.246 55.261 56.400 0.179 0.000 0.784 334 E CB 0.602 30.328 29.700 0.044 0.000 1.115 334 E HN 0.463 nan 8.360 nan 0.000 0.399 335 F N 1.334 121.450 119.950 0.277 0.000 2.561 335 F HA 0.544 5.071 4.527 0.001 0.000 0.321 335 F C -0.843 174.977 175.800 0.033 0.000 1.065 335 F CA -1.442 56.650 58.000 0.152 0.000 0.934 335 F CB 0.536 39.566 39.000 0.049 0.000 1.215 335 F HN 0.036 nan 8.300 nan 0.000 0.471 336 V N 2.452 122.460 119.914 0.156 0.000 2.493 336 V HA -0.010 4.110 4.120 0.000 0.000 0.292 336 V C 0.871 177.040 176.094 0.124 0.000 1.016 336 V CA 0.544 62.837 62.300 -0.011 0.000 1.097 336 V CB 0.582 32.366 31.823 -0.065 0.000 0.947 336 V HN 1.066 nan 8.190 nan 0.000 0.479 337 E N 3.266 123.457 120.200 -0.016 0.000 2.132 337 E HA 0.096 4.447 4.350 0.000 0.000 0.193 337 E C 0.615 177.232 176.600 0.029 0.000 0.951 337 E CA 0.860 57.300 56.400 0.068 0.000 0.843 337 E CB 0.660 30.327 29.700 -0.056 0.000 0.807 337 E HN 0.871 nan 8.360 nan 0.000 0.467 338 S N -0.847 114.831 115.700 -0.036 0.000 2.615 338 S HA 0.460 4.930 4.470 0.000 0.000 0.268 338 S C -0.739 173.826 174.600 -0.058 0.000 1.146 338 S CA -0.587 57.591 58.200 -0.036 0.000 0.818 338 S CB 1.481 64.667 63.200 -0.023 0.000 1.111 338 S HN 0.202 nan 8.310 nan 0.000 0.465 339 V N -1.648 118.243 119.914 -0.038 0.000 3.046 339 V HA 0.977 5.097 4.120 0.000 0.000 0.316 339 V C -0.765 175.328 176.094 -0.002 0.000 1.104 339 V CA -0.629 61.654 62.300 -0.028 0.000 1.006 339 V CB 1.542 33.357 31.823 -0.014 0.000 1.058 339 V HN 1.077 nan 8.190 nan 0.000 0.440 340 T N 4.078 118.637 114.554 0.009 0.000 2.847 340 T HA 0.644 4.994 4.350 0.000 0.000 0.291 340 T C -0.465 174.268 174.700 0.055 0.000 0.998 340 T CA -0.300 61.821 62.100 0.035 0.000 0.967 340 T CB 0.927 69.804 68.868 0.015 0.000 0.954 340 T HN 0.688 nan 8.240 nan 0.000 0.441 341 L N 4.771 126.062 121.223 0.115 0.000 2.343 341 L HA 0.533 4.873 4.340 0.000 0.000 0.275 341 L C -2.004 174.972 176.870 0.178 0.000 1.056 341 L CA -2.586 52.332 54.840 0.129 0.000 0.804 341 L CB 0.968 43.116 42.059 0.148 0.000 1.203 341 L HN 0.305 nan 8.230 nan 0.000 0.440 342 P HA 0.066 nan 4.420 nan 0.000 0.272 342 P C -0.135 177.307 177.300 0.237 0.000 1.230 342 P CA -0.451 62.731 63.100 0.138 0.000 0.788 342 P CB 0.871 32.647 31.700 0.127 0.000 0.949 343 K N -0.270 120.150 120.400 0.033 0.000 2.211 343 K HA -0.037 4.283 4.320 0.000 0.000 0.204 343 K C 1.105 177.770 176.600 0.108 0.000 1.047 343 K CA 1.315 57.597 56.287 -0.007 0.000 0.935 343 K CB -0.204 32.222 32.500 -0.122 0.000 0.728 343 K HN 0.439 nan 8.250 nan 0.000 0.452 344 S N -1.973 113.781 115.700 0.090 0.000 2.579 344 S HA 0.641 5.111 4.470 0.000 0.000 0.272 344 S C -1.940 172.745 174.600 0.142 0.000 1.141 344 S CA -0.376 57.825 58.200 0.002 0.000 0.843 344 S CB 2.034 65.219 63.200 -0.025 0.000 1.122 344 S HN 0.132 nan 8.310 nan 0.000 0.468 345 A N 3.909 126.796 122.820 0.112 0.000 3.200 345 A HA 0.549 4.870 4.320 0.000 0.000 0.274 345 A C -2.671 174.971 177.584 0.096 0.000 1.220 345 A CA -0.741 51.390 52.037 0.157 0.000 0.904 345 A CB 0.375 19.532 19.000 0.261 0.000 1.415 345 A HN 0.556 nan 8.150 nan 0.000 0.630 346 P HA 0.027 nan 4.420 nan 0.000 0.225 346 P C 1.456 178.778 177.300 0.036 0.000 1.156 346 P CA 1.608 64.717 63.100 0.015 0.000 0.787 346 P CB 0.329 32.023 31.700 -0.010 0.000 0.802 347 G N -0.712 108.125 108.800 0.062 0.000 3.088 347 G HA2 0.083 4.043 3.960 0.000 0.000 0.212 347 G HA3 0.083 4.043 3.960 0.000 0.000 0.212 347 G C 0.145 175.165 174.900 0.199 0.000 1.173 347 G CA -0.091 45.079 45.100 0.116 0.000 0.779 347 G HN 0.193 nan 8.290 nan 0.000 0.540 348 L N 1.481 122.782 121.223 0.129 0.000 2.331 348 L HA 0.578 4.918 4.340 0.000 0.000 0.278 348 L C -0.355 176.571 176.870 0.094 0.000 1.106 348 L CA -0.466 54.435 54.840 0.101 0.000 0.824 348 L CB 0.724 42.825 42.059 0.070 0.000 1.142 348 L HN -0.067 nan 8.230 nan 0.000 0.443 349 R N 3.569 124.107 120.500 0.063 0.000 2.795 349 R HA 0.610 4.950 4.340 0.000 0.000 0.275 349 R C -1.573 174.510 176.300 -0.362 0.000 0.981 349 R CA -0.542 55.482 56.100 -0.127 0.000 0.917 349 R CB 1.616 31.891 30.300 -0.042 0.000 1.202 349 R HN 0.611 nan 8.270 nan 0.000 0.469 350 C N 2.370 121.374 119.300 -0.493 0.000 2.432 350 C HA 0.498 4.958 4.460 0.000 0.000 0.334 350 C C -0.993 173.760 174.990 -0.397 0.000 1.155 350 C CA -0.993 57.788 59.018 -0.394 0.000 1.335 350 C CB -0.134 27.511 27.740 -0.159 0.000 1.964 350 C HN 0.709 nan 8.230 nan 0.000 0.444 351 Y N 1.922 122.227 120.300 0.009 0.000 2.342 351 Y HA 0.481 5.032 4.550 0.000 0.000 0.338 351 Y C 0.370 176.280 175.900 0.017 0.000 0.965 351 Y CA -0.502 57.616 58.100 0.030 0.000 1.159 351 Y CB 0.963 39.447 38.460 0.039 0.000 1.157 351 Y HN 0.539 nan 8.280 nan 0.000 0.486 352 K N 4.302 124.811 120.400 0.182 0.000 2.235 352 K HA 0.573 4.893 4.320 0.000 0.000 0.266 352 K C -1.866 174.806 176.600 0.120 0.000 0.980 352 K CA -0.855 55.499 56.287 0.112 0.000 0.849 352 K CB 1.122 33.670 32.500 0.081 0.000 1.098 352 K HN 0.668 nan 8.250 nan 0.000 0.445 353 L N 3.565 124.829 121.223 0.068 0.000 2.356 353 L HA 0.524 4.864 4.340 0.000 0.000 0.277 353 L C -1.311 175.564 176.870 0.008 0.000 0.996 353 L CA 0.201 55.066 54.840 0.041 0.000 0.822 353 L CB 1.770 43.843 42.059 0.023 0.000 1.256 353 L HN 0.857 nan 8.230 nan 0.000 0.413 354 S N 2.602 118.278 115.700 -0.040 0.000 2.643 354 S HA 0.497 4.967 4.470 0.000 0.000 0.270 354 S C 0.386 174.905 174.600 -0.135 0.000 1.166 354 S CA -0.941 57.224 58.200 -0.059 0.000 0.815 354 S CB 1.433 64.599 63.200 -0.058 0.000 1.139 354 S HN 0.584 nan 8.310 nan 0.000 0.472 355 K N 0.189 120.524 120.400 -0.108 0.000 2.009 355 K HA -0.034 4.287 4.320 0.000 0.000 0.210 355 K C 0.986 177.457 176.600 -0.216 0.000 1.049 355 K CA 1.192 57.398 56.287 -0.136 0.000 0.929 355 K CB -0.093 32.356 32.500 -0.085 0.000 0.714 355 K HN 0.496 nan 8.250 nan 0.000 0.440 356 R N -0.347 120.046 120.500 -0.178 0.000 2.604 356 R HA 0.173 4.514 4.340 0.000 0.000 0.287 356 R C 0.602 176.792 176.300 -0.184 0.000 0.970 356 R CA -0.370 55.627 56.100 -0.172 0.000 0.946 356 R CB 0.767 31.045 30.300 -0.038 0.000 1.127 356 R HN -0.090 nan 8.270 nan 0.000 0.473 357 F N 0.314 120.279 119.950 0.024 0.000 2.098 357 F HA -0.052 4.476 4.527 0.000 0.000 0.294 357 F C 0.700 176.510 175.800 0.017 0.000 1.107 357 F CA 0.839 58.854 58.000 0.024 0.000 1.234 357 F CB 0.087 39.102 39.000 0.026 0.000 1.002 357 F HN 0.439 nan 8.300 nan 0.000 0.472 358 D N 0.376 120.898 120.400 0.205 0.000 2.304 358 D HA 0.161 4.802 4.640 0.000 0.000 0.247 358 D C 0.171 176.508 176.300 0.062 0.000 1.089 358 D CA -0.099 53.967 54.000 0.111 0.000 0.910 358 D CB 0.787 41.633 40.800 0.078 0.000 1.199 358 D HN -0.039 nan 8.370 nan 0.000 0.426 359 Q N 1.124 120.950 119.800 0.042 0.000 2.439 359 Q HA -0.234 4.106 4.340 0.000 0.000 0.325 359 Q C -1.636 174.366 176.000 0.004 0.000 1.372 359 Q CA 0.723 56.538 55.803 0.020 0.000 0.909 359 Q CB -1.113 27.639 28.738 0.023 0.000 1.167 359 Q HN 0.458 nan 8.270 nan 0.000 0.418 360 D N -0.261 120.132 120.400 -0.012 0.000 2.891 360 D HA 0.357 4.997 4.640 0.000 0.000 0.224 360 D C -0.142 176.128 176.300 -0.050 0.000 1.321 360 D CA -0.297 53.687 54.000 -0.027 0.000 0.929 360 D CB 0.692 41.476 40.800 -0.026 0.000 1.551 360 D HN 0.410 nan 8.370 nan 0.000 0.574 361 I N 0.269 120.802 120.570 -0.061 0.000 2.882 361 I HA 0.438 4.608 4.170 0.000 0.000 0.286 361 I C 0.238 176.320 176.117 -0.060 0.000 1.139 361 I CA -0.281 60.967 61.300 -0.086 0.000 1.379 361 I CB 0.861 38.812 38.000 -0.083 0.000 1.410 361 I HN 0.124 nan 8.210 nan 0.000 0.594 362 S N 3.350 119.011 115.700 -0.065 0.000 2.572 362 S HA 0.337 4.807 4.470 0.000 0.000 0.279 362 S C 0.909 175.493 174.600 -0.026 0.000 1.341 362 S CA -0.114 58.064 58.200 -0.037 0.000 1.043 362 S CB 1.468 64.646 63.200 -0.037 0.000 0.887 362 S HN 0.836 nan 8.310 nan 0.000 0.516 363 A N 2.987 125.800 122.820 -0.012 0.000 1.881 363 A HA 0.413 4.733 4.320 0.000 0.000 0.210 363 A C 0.451 178.012 177.584 -0.037 0.000 1.239 363 A CA 0.430 52.462 52.037 -0.008 0.000 0.629 363 A CB 0.032 19.055 19.000 0.039 0.000 0.906 363 A HN 0.583 nan 8.150 nan 0.000 0.460 364 V N -1.126 118.765 119.914 -0.039 0.000 2.680 364 V HA 0.491 4.612 4.120 0.000 0.000 0.309 364 V C -0.966 175.145 176.094 0.027 0.000 1.052 364 V CA -0.784 61.495 62.300 -0.034 0.000 0.908 364 V CB 1.205 32.978 31.823 -0.084 0.000 1.001 364 V HN 0.385 nan 8.190 nan 0.000 0.431 365 C N 3.723 123.062 119.300 0.066 0.000 2.547 365 C HA 0.782 5.243 4.460 0.000 0.000 0.327 365 C C 0.538 175.511 174.990 -0.029 0.000 1.076 365 C CA -0.309 58.731 59.018 0.035 0.000 1.390 365 C CB -0.310 27.426 27.740 -0.006 0.000 1.918 365 C HN 1.134 nan 8.230 nan 0.000 0.438 366 G N 4.299 113.052 108.800 -0.077 0.000 2.384 366 G HA2 0.557 4.518 3.960 0.000 0.000 0.316 366 G HA3 0.557 4.518 3.960 0.000 0.000 0.316 366 G C -0.531 174.152 174.900 -0.361 0.000 1.160 366 G CA -0.140 44.663 45.100 -0.494 0.000 0.936 366 G HN 0.866 nan 8.290 nan 0.000 0.455 367 C N 3.512 122.528 119.300 -0.474 0.000 2.271 367 C HA 0.599 5.059 4.460 0.000 0.000 0.323 367 C C -0.089 174.704 174.990 -0.330 0.000 1.245 367 C CA -0.767 58.056 59.018 -0.325 0.000 1.548 367 C CB -0.564 27.047 27.740 -0.214 0.000 2.214 367 C HN 0.588 nan 8.230 nan 0.000 0.477 368 L N 3.865 124.894 121.223 -0.323 0.000 2.329 368 L HA 0.588 4.928 4.340 0.000 0.000 0.279 368 L C -0.011 176.618 176.870 -0.401 0.000 1.014 368 L CA 0.087 54.646 54.840 -0.469 0.000 0.814 368 L CB 0.965 42.531 42.059 -0.823 0.000 1.257 368 L HN 0.587 nan 8.230 nan 0.000 0.424 369 N N 3.249 121.782 118.700 -0.279 0.000 2.685 369 N HA 0.379 5.119 4.740 0.000 0.000 0.252 369 N C -1.768 173.742 175.510 0.001 0.000 1.261 369 N CA -0.209 52.813 53.050 -0.047 0.000 0.768 369 N CB 0.561 39.041 38.487 -0.011 0.000 1.304 369 N HN 0.478 nan 8.380 nan 0.000 0.536 370 L N 1.447 122.725 121.223 0.092 0.000 2.325 370 L HA 0.557 4.898 4.340 0.000 0.000 0.279 370 L C 0.257 177.154 176.870 0.045 0.000 1.054 370 L CA -0.653 54.245 54.840 0.095 0.000 0.804 370 L CB 1.673 43.857 42.059 0.208 0.000 1.200 370 L HN 0.299 nan 8.230 nan 0.000 0.436 371 T N 3.823 118.387 114.554 0.015 0.000 2.837 371 T HA 0.597 4.947 4.350 0.000 0.000 0.285 371 T C -0.138 174.535 174.700 -0.045 0.000 0.984 371 T CA -0.487 61.605 62.100 -0.014 0.000 1.049 371 T CB 1.295 70.164 68.868 0.001 0.000 0.947 371 T HN 0.288 nan 8.240 nan 0.000 0.472 372 L N 2.685 123.861 121.223 -0.079 0.000 2.356 372 L HA 0.537 4.877 4.340 0.000 0.000 0.277 372 L C 0.210 177.053 176.870 -0.045 0.000 0.996 372 L CA -1.040 53.749 54.840 -0.085 0.000 0.822 372 L CB 1.890 43.844 42.059 -0.175 0.000 1.256 372 L HN 0.478 nan 8.230 nan 0.000 0.413 373 K N 2.425 122.813 120.400 -0.020 0.000 3.000 373 K HA 0.407 4.728 4.320 0.000 0.000 0.239 373 K C 0.227 176.825 176.600 -0.004 0.000 1.269 373 K CA -0.038 56.244 56.287 -0.010 0.000 1.220 373 K CB 0.092 32.592 32.500 -0.001 0.000 1.645 373 K HN 0.759 nan 8.250 nan 0.000 0.423 374 G N 1.437 110.230 108.800 -0.011 0.000 2.587 374 G HA2 -0.231 3.729 3.960 0.000 0.000 0.245 374 G HA3 -0.231 3.729 3.960 0.000 0.000 0.245 374 G C 0.302 175.213 174.900 0.018 0.000 0.959 374 G CA 0.505 45.605 45.100 -0.000 0.000 1.268 374 G HN 0.863 nan 8.290 nan 0.000 0.448 375 S N -0.459 115.258 115.700 0.029 0.000 2.156 375 S HA -0.246 4.224 4.470 0.000 0.000 0.234 375 S C 0.981 175.640 174.600 0.098 0.000 1.141 375 S CA 2.555 60.800 58.200 0.075 0.000 1.592 375 S CB -1.137 62.102 63.200 0.064 0.000 2.054 375 S HN 1.339 nan 8.310 nan 0.000 0.586 376 K N 1.306 121.743 120.400 0.061 0.000 2.235 376 K HA 0.509 4.829 4.320 0.000 0.000 0.266 376 K C -0.231 176.403 176.600 0.057 0.000 0.980 376 K CA -0.503 55.823 56.287 0.065 0.000 0.849 376 K CB 1.214 33.739 32.500 0.041 0.000 1.098 376 K HN 0.458 nan 8.250 nan 0.000 0.445 377 I N 3.320 123.943 120.570 0.089 0.000 2.494 377 I HA -0.069 4.101 4.170 0.000 0.000 0.289 377 I C 1.618 177.762 176.117 0.044 0.000 1.106 377 I CA 0.296 61.646 61.300 0.083 0.000 1.369 377 I CB 0.211 38.300 38.000 0.148 0.000 1.410 377 I HN 0.610 nan 8.210 nan 0.000 0.523 378 E N 3.567 123.782 120.200 0.025 0.000 2.022 378 E HA 0.003 4.353 4.350 0.000 0.000 0.190 378 E C 0.163 176.776 176.600 0.021 0.000 0.973 378 E CA 1.021 57.432 56.400 0.018 0.000 0.816 378 E CB 0.325 30.030 29.700 0.009 0.000 0.781 378 E HN 0.594 nan 8.360 nan 0.000 0.456 379 T N 0.384 114.951 114.554 0.022 0.000 2.856 379 T HA 0.580 4.930 4.350 0.000 0.000 0.283 379 T C -0.744 173.977 174.700 0.035 0.000 1.008 379 T CA -0.659 61.456 62.100 0.026 0.000 0.997 379 T CB 1.830 70.711 68.868 0.023 0.000 0.992 379 T HN 0.119 nan 8.240 nan 0.000 0.454 380 A N 3.138 125.980 122.820 0.037 0.000 2.285 380 A HA 0.625 4.945 4.320 0.000 0.000 0.310 380 A C 0.040 177.652 177.584 0.046 0.000 1.266 380 A CA -0.778 51.287 52.037 0.046 0.000 0.832 380 A CB 0.479 19.508 19.000 0.049 0.000 1.163 380 A HN 0.728 nan 8.150 nan 0.000 0.499 381 R N 2.956 123.473 120.500 0.027 0.000 2.335 381 R HA 0.434 4.774 4.340 0.000 0.000 0.302 381 R C -1.431 174.861 176.300 -0.014 0.000 1.147 381 R CA -0.110 56.002 56.100 0.020 0.000 1.111 381 R CB 0.726 31.034 30.300 0.014 0.000 1.122 381 R HN 0.705 nan 8.270 nan 0.000 0.557 382 I N 1.962 122.551 120.570 0.031 0.000 2.382 382 I HA 0.442 4.612 4.170 0.000 0.000 0.286 382 I C -0.159 175.971 176.117 0.022 0.000 1.002 382 I CA -0.541 60.756 61.300 -0.005 0.000 1.135 382 I CB 1.994 40.083 38.000 0.147 0.000 1.288 382 I HN 0.401 nan 8.210 nan 0.000 0.448 383 A N 6.305 129.036 122.820 -0.148 0.000 2.374 383 A HA 0.910 5.230 4.320 0.000 0.000 0.317 383 A C -1.314 176.077 177.584 -0.323 0.000 1.094 383 A CA -0.368 51.629 52.037 -0.067 0.000 0.765 383 A CB 1.003 19.990 19.000 -0.023 0.000 1.268 383 A HN 0.527 nan 8.150 nan 0.000 0.438 384 F N 0.305 120.271 119.950 0.028 0.000 2.576 384 F HA 0.656 5.183 4.527 0.000 0.000 0.313 384 F C 0.761 176.478 175.800 -0.139 0.000 1.078 384 F CA -0.244 57.688 58.000 -0.113 0.000 0.921 384 F CB 2.893 41.688 39.000 -0.340 0.000 1.232 384 F HN 0.770 nan 8.300 nan 0.000 0.459 385 G N -0.110 108.716 108.800 0.044 0.000 2.448 385 G HA2 0.483 4.443 3.960 0.000 0.000 0.324 385 G HA3 0.483 4.443 3.960 0.000 0.000 0.324 385 G C 0.455 175.321 174.900 -0.056 0.000 1.203 385 G CA -0.338 44.746 45.100 -0.027 0.000 0.954 385 G HN 1.256 nan 8.290 nan 0.000 0.480 386 G N 0.971 109.726 108.800 -0.076 0.000 2.184 386 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 386 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 386 G C 1.188 175.994 174.900 -0.157 0.000 0.975 386 G CA 0.883 45.930 45.100 -0.088 0.000 0.642 386 G HN 0.527 nan 8.290 nan 0.000 0.536 387 M N 0.132 119.565 119.600 -0.279 0.000 2.502 387 M HA 0.570 5.050 4.480 0.000 0.000 0.243 387 M C 1.238 177.390 176.300 -0.247 0.000 1.130 387 M CA 1.198 56.197 55.300 -0.502 0.000 1.055 387 M CB -0.257 31.549 32.600 -1.323 0.000 1.457 387 M HN 0.889 nan 8.290 nan 0.000 0.488 388 A N -1.223 121.549 122.820 -0.081 0.000 2.583 388 A HA 0.750 5.070 4.320 0.000 0.000 0.299 388 A C 0.737 178.342 177.584 0.034 0.000 1.258 388 A CA -0.028 52.049 52.037 0.066 0.000 0.682 388 A CB -0.185 18.947 19.000 0.220 0.000 1.332 388 A HN 0.211 nan 8.150 nan 0.000 0.485 389 G N -1.194 107.646 108.800 0.068 0.000 3.189 389 G HA2 0.463 4.423 3.960 0.000 0.000 0.225 389 G HA3 0.463 4.423 3.960 0.000 0.000 0.225 389 G C -0.274 174.757 174.900 0.219 0.000 1.159 389 G CA 0.861 46.032 45.100 0.120 0.000 0.763 389 G HN 1.623 nan 8.290 nan 0.000 0.549 390 V N 0.119 120.104 119.914 0.118 0.000 2.882 390 V HA 0.500 4.620 4.120 0.000 0.000 0.295 390 V C -2.781 173.324 176.094 0.019 0.000 1.273 390 V CA -1.911 60.425 62.300 0.061 0.000 0.949 390 V CB 3.013 34.909 31.823 0.122 0.000 1.071 390 V HN -0.005 nan 8.190 nan 0.000 0.432 391 P HA 0.380 nan 4.420 nan 0.000 0.271 391 P C -1.427 175.918 177.300 0.076 0.000 1.233 391 P CA 0.086 63.131 63.100 -0.091 0.000 0.764 391 P CB 0.154 31.660 31.700 -0.325 0.000 0.825 392 K N 1.987 122.506 120.400 0.199 0.000 2.512 392 K HA 0.568 4.889 4.320 0.000 0.000 0.263 392 K C -0.639 176.154 176.600 0.322 0.000 0.966 392 K CA -1.235 55.200 56.287 0.246 0.000 0.851 392 K CB 1.920 34.558 32.500 0.229 0.000 1.395 392 K HN 0.123 nan 8.250 nan 0.000 0.440 393 R N 0.595 121.234 120.500 0.232 0.000 2.539 393 R HA 0.284 4.625 4.340 0.000 0.000 0.275 393 R C -0.102 176.336 176.300 0.229 0.000 1.077 393 R CA -0.318 55.922 56.100 0.233 0.000 1.097 393 R CB 0.743 31.131 30.300 0.147 0.000 1.018 393 R HN 0.729 nan 8.270 nan 0.000 0.483 394 A N 2.432 125.443 122.820 0.318 0.000 2.981 394 A HA 0.289 4.609 4.320 0.000 0.000 0.280 394 A C 1.406 179.060 177.584 0.117 0.000 1.743 394 A CA 0.216 52.369 52.037 0.192 0.000 1.430 394 A CB -0.414 18.848 19.000 0.436 0.000 1.085 394 A HN 0.938 nan 8.150 nan 0.000 0.597 395 A N 2.458 125.280 122.820 0.003 0.000 1.859 395 A HA -0.045 4.275 4.320 0.000 0.000 0.218 395 A C 2.479 180.085 177.584 0.036 0.000 1.209 395 A CA 2.460 54.508 52.037 0.017 0.000 0.639 395 A CB -1.037 17.948 19.000 -0.024 0.000 0.835 395 A HN 1.498 nan 8.150 nan 0.000 0.450 396 A N -2.020 120.810 122.820 0.016 0.000 1.933 396 A HA -0.014 4.306 4.320 0.000 0.000 0.218 396 A C 2.094 179.730 177.584 0.087 0.000 1.175 396 A CA 1.674 53.731 52.037 0.033 0.000 0.628 396 A CB -0.680 18.327 19.000 0.012 0.000 0.814 396 A HN 0.676 nan 8.150 nan 0.000 0.444 397 F N 0.698 120.648 119.950 -0.000 0.000 2.146 397 F HA -0.109 4.419 4.527 0.001 0.000 0.298 397 F C 2.237 178.068 175.800 0.051 0.000 1.096 397 F CA 2.024 60.047 58.000 0.039 0.000 1.275 397 F CB -0.170 38.877 39.000 0.080 0.000 1.008 397 F HN 0.347 nan 8.300 nan 0.000 0.480 398 E N -0.025 120.269 120.200 0.157 0.000 2.051 398 E HA -0.224 4.127 4.350 0.000 0.000 0.192 398 E C 2.380 178.970 176.600 -0.015 0.000 0.991 398 E CA 1.083 57.525 56.400 0.070 0.000 0.799 398 E CB -0.433 29.332 29.700 0.108 0.000 0.748 398 E HN 0.467 nan 8.360 nan 0.000 0.449 399 A N 1.362 124.180 122.820 -0.005 0.000 1.877 399 A HA -0.096 4.224 4.320 0.000 0.000 0.216 399 A C 2.229 179.784 177.584 -0.049 0.000 1.186 399 A CA 1.658 53.685 52.037 -0.017 0.000 0.620 399 A CB -0.531 18.466 19.000 -0.006 0.000 0.822 399 A HN 0.278 nan 8.150 nan 0.000 0.443 400 A N -1.938 120.832 122.820 -0.083 0.000 2.265 400 A HA 0.409 4.729 4.320 0.000 0.000 0.213 400 A C 1.458 178.942 177.584 -0.167 0.000 1.255 400 A CA 0.695 52.666 52.037 -0.108 0.000 0.862 400 A CB -0.346 18.593 19.000 -0.102 0.000 0.852 400 A HN 0.406 nan 8.150 nan 0.000 0.484 401 L N -1.085 120.038 121.223 -0.167 0.000 2.749 401 L HA 0.407 4.747 4.340 0.000 0.000 0.242 401 L C 0.303 177.142 176.870 -0.052 0.000 1.103 401 L CA 0.291 55.034 54.840 -0.162 0.000 0.906 401 L CB 0.236 42.149 42.059 -0.243 0.000 1.228 401 L HN 0.317 nan 8.230 nan 0.000 0.517 402 I N 0.391 120.940 120.570 -0.035 0.000 2.587 402 I HA 0.257 4.427 4.170 0.000 0.000 0.284 402 I C 1.509 177.626 176.117 0.001 0.000 1.134 402 I CA 0.878 62.175 61.300 -0.005 0.000 1.410 402 I CB -0.104 37.894 38.000 -0.003 0.000 1.392 402 I HN 0.381 nan 8.210 nan 0.000 0.545 403 G N 3.676 112.486 108.800 0.016 0.000 2.217 403 G HA2 -0.201 3.760 3.960 0.000 0.000 0.246 403 G HA3 -0.201 3.760 3.960 0.000 0.000 0.246 403 G C 0.346 175.262 174.900 0.026 0.000 0.990 403 G CA -0.484 44.628 45.100 0.019 0.000 0.627 403 G HN 0.525 nan 8.290 nan 0.000 0.522 404 Q N 1.373 121.189 119.800 0.028 0.000 2.443 404 Q HA 0.320 4.660 4.340 0.000 0.000 0.232 404 Q C 0.109 176.151 176.000 0.070 0.000 1.026 404 Q CA -0.131 55.691 55.803 0.032 0.000 0.924 404 Q CB 0.436 29.177 28.738 0.006 0.000 1.256 404 Q HN 0.488 nan 8.270 nan 0.000 0.519 405 D N 1.024 121.461 120.400 0.062 0.000 2.389 405 D HA 0.011 4.651 4.640 0.000 0.000 0.247 405 D C -0.423 175.956 176.300 0.132 0.000 1.128 405 D CA 0.098 54.153 54.000 0.091 0.000 0.884 405 D CB 0.423 41.257 40.800 0.055 0.000 1.194 405 D HN 0.313 nan 8.370 nan 0.000 0.441 406 F N 3.977 123.946 119.950 0.032 0.000 2.619 406 F HA 0.165 4.692 4.527 0.000 0.000 0.350 406 F C 0.340 176.167 175.800 0.046 0.000 1.259 406 F CA -0.036 57.993 58.000 0.049 0.000 1.204 406 F CB -0.209 38.826 39.000 0.058 0.000 1.556 406 F HN 0.076 nan 8.300 nan 0.000 0.650 407 R N 2.488 122.866 120.500 -0.204 0.000 2.817 407 R HA 0.234 4.574 4.340 0.000 0.000 0.268 407 R C 1.059 177.237 176.300 -0.203 0.000 1.027 407 R CA -0.869 55.124 56.100 -0.179 0.000 0.928 407 R CB 1.590 31.858 30.300 -0.053 0.000 1.228 407 R HN 0.395 nan 8.270 nan 0.000 0.469 408 E N 1.058 121.176 120.200 -0.137 0.000 2.031 408 E HA -0.239 4.112 4.350 0.000 0.000 0.193 408 E C 0.916 177.488 176.600 -0.045 0.000 0.994 408 E CA 2.347 58.693 56.400 -0.089 0.000 0.800 408 E CB -0.034 29.636 29.700 -0.051 0.000 0.752 408 E HN 0.626 nan 8.360 nan 0.000 0.447 409 D N 0.343 120.724 120.400 -0.032 0.000 2.158 409 D HA -0.221 4.420 4.640 0.000 0.000 0.197 409 D C 2.016 178.310 176.300 -0.010 0.000 0.995 409 D CA 2.151 56.144 54.000 -0.013 0.000 0.846 409 D CB -0.796 39.999 40.800 -0.009 0.000 0.941 409 D HN 0.249 nan 8.370 nan 0.000 0.456 410 T N -0.991 113.548 114.554 -0.025 0.000 2.777 410 T HA -0.106 4.244 4.350 0.000 0.000 0.266 410 T C 2.020 176.705 174.700 -0.025 0.000 1.040 410 T CA 0.740 62.825 62.100 -0.026 0.000 1.141 410 T CB -0.425 68.425 68.868 -0.031 0.000 0.868 410 T HN 0.080 nan 8.240 nan 0.000 0.444 411 I N 2.595 123.150 120.570 -0.025 0.000 2.252 411 I HA -0.014 4.157 4.170 0.000 0.000 0.245 411 I C 3.202 179.391 176.117 0.122 0.000 1.102 411 I CA 1.216 62.542 61.300 0.043 0.000 1.385 411 I CB -1.797 36.234 38.000 0.052 0.000 1.064 411 I HN 0.392 nan 8.210 nan 0.000 0.414 412 A N 0.976 123.838 122.820 0.069 0.000 1.978 412 A HA -0.151 4.169 4.320 0.000 0.000 0.220 412 A C 2.539 180.168 177.584 0.075 0.000 1.170 412 A CA 2.031 54.110 52.037 0.071 0.000 0.636 412 A CB -0.650 18.370 19.000 0.034 0.000 0.810 412 A HN 0.433 nan 8.150 nan 0.000 0.448 413 A N -0.623 122.228 122.820 0.051 0.000 1.968 413 A HA 0.311 4.632 4.320 0.000 0.000 0.217 413 A C 2.301 179.919 177.584 0.058 0.000 1.169 413 A CA 1.628 53.689 52.037 0.039 0.000 0.638 413 A CB -0.643 18.365 19.000 0.013 0.000 0.812 413 A HN 1.041 nan 8.150 nan 0.000 0.446 414 A N -0.635 122.227 122.820 0.069 0.000 2.178 414 A HA 0.310 4.630 4.320 0.000 0.000 0.211 414 A C 1.895 179.688 177.584 0.348 0.000 1.157 414 A CA 0.373 52.454 52.037 0.073 0.000 0.780 414 A CB -0.459 18.413 19.000 -0.215 0.000 0.828 414 A HN 0.434 nan 8.150 nan 0.000 0.476 415 L N -0.194 121.257 121.223 0.381 0.000 2.043 415 L HA -0.171 4.169 4.340 0.000 0.000 0.212 415 L C -0.507 176.461 176.870 0.164 0.000 1.075 415 L CA 1.681 56.709 54.840 0.313 0.000 0.752 415 L CB -1.472 40.677 42.059 0.149 0.000 0.891 415 L HN 0.230 nan 8.230 nan 0.000 0.432 416 P HA -0.179 nan 4.420 nan 0.000 0.219 416 P C 1.782 179.127 177.300 0.075 0.000 1.146 416 P CA 1.245 64.386 63.100 0.069 0.000 0.808 416 P CB 0.017 31.748 31.700 0.053 0.000 0.779 417 L N -1.810 119.495 121.223 0.138 0.000 2.265 417 L HA -0.158 4.182 4.340 0.000 0.000 0.215 417 L C 2.276 179.197 176.870 0.085 0.000 1.117 417 L CA 1.006 55.919 54.840 0.122 0.000 0.782 417 L CB -0.835 41.326 42.059 0.169 0.000 0.914 417 L HN -0.018 nan 8.230 nan 0.000 0.441 418 L N -0.622 120.647 121.223 0.076 0.000 2.131 418 L HA -0.176 4.164 4.340 0.000 0.000 0.210 418 L C 2.689 179.553 176.870 -0.011 0.000 1.092 418 L CA 0.999 55.828 54.840 -0.018 0.000 0.759 418 L CB -0.528 41.445 42.059 -0.143 0.000 0.903 418 L HN 0.259 nan 8.230 nan 0.000 0.435 419 A N -1.026 121.790 122.820 -0.007 0.000 2.121 419 A HA -0.176 4.144 4.320 0.000 0.000 0.218 419 A C 2.108 179.682 177.584 -0.017 0.000 1.154 419 A CA 1.160 53.193 52.037 -0.005 0.000 0.679 419 A CB -0.206 18.790 19.000 -0.005 0.000 0.795 419 A HN 0.512 nan 8.150 nan 0.000 0.458 420 Q N -1.219 118.562 119.800 -0.032 0.000 2.396 420 Q HA -0.007 4.333 4.340 0.000 0.000 0.209 420 Q C 0.746 176.672 176.000 -0.124 0.000 0.906 420 Q CA 0.357 56.129 55.803 -0.052 0.000 0.927 420 Q CB 0.269 28.989 28.738 -0.030 0.000 1.069 420 Q HN 0.487 nan 8.270 nan 0.000 0.523 421 D N -0.383 119.895 120.400 -0.203 0.000 2.213 421 D HA 0.036 4.676 4.640 0.000 0.000 0.205 421 D C -0.233 175.563 176.300 -0.839 0.000 0.961 421 D CA 0.966 54.654 54.000 -0.519 0.000 0.853 421 D CB 0.457 40.897 40.800 -0.600 0.000 0.967 421 D HN 0.013 nan 8.370 nan 0.000 0.496 422 F N -1.172 118.728 119.950 -0.083 0.000 2.626 422 F HA 0.333 4.860 4.527 0.001 0.000 0.311 422 F C -0.138 175.611 175.800 -0.084 0.000 1.088 422 F CA -0.942 57.000 58.000 -0.096 0.000 0.949 422 F CB 2.162 41.063 39.000 -0.164 0.000 1.322 422 F HN -0.521 nan 8.300 nan 0.000 0.461 423 T N 1.865 116.504 114.554 0.142 0.000 3.241 423 T HA 0.357 4.707 4.350 0.000 0.000 0.387 423 T C -2.557 172.159 174.700 0.027 0.000 1.451 423 T CA -1.221 60.911 62.100 0.053 0.000 1.363 423 T CB 0.334 69.217 68.868 0.025 0.000 1.074 423 T HN 0.105 nan 8.240 nan 0.000 0.598 424 P HA 0.252 nan 4.420 nan 0.000 0.270 424 P C -0.400 176.877 177.300 -0.039 0.000 1.221 424 P CA -0.609 62.460 63.100 -0.051 0.000 0.788 424 P CB 0.710 32.358 31.700 -0.087 0.000 0.904 425 L N 0.171 121.364 121.223 -0.050 0.000 2.322 425 L HA 0.465 4.805 4.340 0.000 0.000 0.269 425 L C -0.342 176.510 176.870 -0.031 0.000 1.012 425 L CA -0.320 54.494 54.840 -0.043 0.000 0.815 425 L CB 1.656 43.680 42.059 -0.059 0.000 1.295 425 L HN 0.311 nan 8.230 nan 0.000 0.438 426 S N 1.255 116.940 115.700 -0.025 0.000 2.454 426 S HA 0.686 5.157 4.470 0.000 0.000 0.306 426 S C -1.330 173.259 174.600 -0.019 0.000 1.100 426 S CA -0.785 57.406 58.200 -0.015 0.000 1.087 426 S CB 1.464 64.658 63.200 -0.011 0.000 1.019 426 S HN 0.700 nan 8.310 nan 0.000 0.480 427 D N 1.142 121.535 120.400 -0.013 0.000 3.309 427 D HA 0.141 4.781 4.640 0.000 0.000 0.335 427 D C 1.101 177.394 176.300 -0.012 0.000 1.393 427 D CA -0.746 53.246 54.000 -0.014 0.000 0.963 427 D CB -0.453 40.337 40.800 -0.017 0.000 1.431 427 D HN 0.377 nan 8.370 nan 0.000 0.583 428 M N -0.265 119.328 119.600 -0.012 0.000 2.374 428 M HA 0.065 4.545 4.480 0.000 0.000 0.264 428 M C 1.204 177.494 176.300 -0.016 0.000 1.067 428 M CA 1.329 56.620 55.300 -0.015 0.000 1.103 428 M CB -1.046 31.547 32.600 -0.012 0.000 1.402 428 M HN 0.378 nan 8.290 nan 0.000 0.444 429 R N 1.505 122.000 120.500 -0.008 0.000 2.073 429 R HA 0.423 4.764 4.340 0.000 0.000 0.229 429 R C 0.818 177.128 176.300 0.016 0.000 1.120 429 R CA 1.172 57.271 56.100 -0.001 0.000 0.967 429 R CB -0.255 30.047 30.300 0.003 0.000 0.862 429 R HN 0.523 nan 8.270 nan 0.000 0.436 430 A N 0.571 123.410 122.820 0.032 0.000 2.597 430 A HA 0.384 4.704 4.320 0.000 0.000 0.292 430 A C -0.900 176.720 177.584 0.061 0.000 1.057 430 A CA -0.750 51.338 52.037 0.085 0.000 0.674 430 A CB 1.238 20.389 19.000 0.252 0.000 1.278 430 A HN 0.181 nan 8.150 nan 0.000 0.416 431 S N 0.736 116.482 115.700 0.076 0.000 2.584 431 S HA 0.551 5.021 4.470 0.000 0.000 0.273 431 S C 1.307 175.948 174.600 0.067 0.000 1.311 431 S CA 0.126 58.357 58.200 0.052 0.000 1.034 431 S CB 1.441 64.662 63.200 0.036 0.000 0.939 431 S HN 2.151 nan 8.310 nan 0.000 0.513 432 A N 3.156 125.989 122.820 0.022 0.000 1.917 432 A HA -0.011 4.309 4.320 0.000 0.000 0.219 432 A C 2.405 179.990 177.584 0.001 0.000 1.182 432 A CA 2.154 54.190 52.037 -0.002 0.000 0.633 432 A CB -1.709 17.284 19.000 -0.012 0.000 0.819 432 A HN 1.415 nan 8.150 nan 0.000 0.448 433 A N -1.336 121.498 122.820 0.024 0.000 1.873 433 A HA -0.184 4.136 4.320 0.000 0.000 0.218 433 A C 2.183 179.795 177.584 0.046 0.000 1.193 433 A CA 1.902 53.955 52.037 0.027 0.000 0.629 433 A CB -1.014 18.009 19.000 0.038 0.000 0.826 433 A HN 0.813 nan 8.150 nan 0.000 0.447 434 Y N 0.588 120.861 120.300 -0.045 0.000 2.128 434 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 434 Y C 2.515 178.379 175.900 -0.061 0.000 1.154 434 Y CA 2.108 60.179 58.100 -0.047 0.000 1.149 434 Y CB -0.410 38.024 38.460 -0.043 0.000 0.976 434 Y HN 0.275 nan 8.280 nan 0.000 0.505 435 R N -0.930 119.490 120.500 -0.133 0.000 2.091 435 R HA -0.233 4.108 4.340 0.000 0.000 0.238 435 R C 2.279 178.418 176.300 -0.268 0.000 1.136 435 R CA 1.913 57.870 56.100 -0.237 0.000 0.959 435 R CB -0.452 29.767 30.300 -0.135 0.000 0.856 435 R HN 0.401 nan 8.270 nan 0.000 0.437 436 M N 0.969 120.456 119.600 -0.187 0.000 2.099 436 M HA -0.163 4.317 4.480 0.000 0.000 0.262 436 M C 1.817 178.004 176.300 -0.189 0.000 1.067 436 M CA 1.673 56.866 55.300 -0.179 0.000 1.124 436 M CB -0.481 32.060 32.600 -0.099 0.000 1.353 436 M HN 0.065 nan 8.290 nan 0.000 0.410 437 N N -0.234 118.370 118.700 -0.160 0.000 2.166 437 N HA -0.133 4.607 4.740 0.000 0.000 0.186 437 N C 1.504 176.893 175.510 -0.201 0.000 1.019 437 N CA 1.649 54.616 53.050 -0.138 0.000 0.856 437 N CB -0.026 38.422 38.487 -0.066 0.000 0.993 437 N HN 0.491 nan 8.380 nan 0.000 0.426 438 A N 0.531 123.144 122.820 -0.346 0.000 2.014 438 A HA 0.166 4.486 4.320 0.000 0.000 0.218 438 A C 2.300 179.770 177.584 -0.191 0.000 1.163 438 A CA 1.282 53.110 52.037 -0.349 0.000 0.652 438 A CB -0.468 18.161 19.000 -0.618 0.000 0.808 438 A HN 0.423 nan 8.150 nan 0.000 0.449 439 A N -0.379 122.306 122.820 -0.225 0.000 1.898 439 A HA -0.180 4.140 4.320 0.000 0.000 0.216 439 A C 2.080 179.589 177.584 -0.125 0.000 1.181 439 A CA 1.577 53.487 52.037 -0.211 0.000 0.620 439 A CB -0.486 18.119 19.000 -0.660 0.000 0.819 439 A HN 0.612 nan 8.150 nan 0.000 0.442 440 Q N -0.700 118.993 119.800 -0.179 0.000 2.230 440 Q HA 0.052 4.393 4.340 0.000 0.000 0.202 440 Q C 2.284 178.246 176.000 -0.064 0.000 0.963 440 Q CA 0.926 56.645 55.803 -0.140 0.000 0.866 440 Q CB -0.310 28.358 28.738 -0.117 0.000 0.931 440 Q HN 0.680 nan 8.270 nan 0.000 0.452 441 A N 0.711 123.489 122.820 -0.070 0.000 1.933 441 A HA -0.161 4.159 4.320 0.000 0.000 0.218 441 A C 1.978 179.532 177.584 -0.050 0.000 1.175 441 A CA 1.191 53.193 52.037 -0.058 0.000 0.628 441 A CB -0.380 18.569 19.000 -0.085 0.000 0.814 441 A HN 0.292 nan 8.150 nan 0.000 0.444 442 M N -0.628 118.965 119.600 -0.012 0.000 2.374 442 M HA -0.064 4.416 4.480 0.000 0.000 0.264 442 M C 2.341 178.722 176.300 0.136 0.000 1.067 442 M CA 1.046 56.354 55.300 0.014 0.000 1.103 442 M CB -0.218 32.499 32.600 0.196 0.000 1.402 442 M HN 0.493 nan 8.290 nan 0.000 0.444 443 A N 0.462 123.358 122.820 0.127 0.000 1.872 443 A HA -0.048 4.273 4.320 0.000 0.000 0.214 443 A C 2.028 179.730 177.584 0.197 0.000 1.187 443 A CA 1.108 53.260 52.037 0.193 0.000 0.614 443 A CB -0.733 18.339 19.000 0.119 0.000 0.826 443 A HN 0.431 nan 8.150 nan 0.000 0.442 444 L N -0.984 120.298 121.223 0.099 0.000 2.141 444 L HA -0.141 4.199 4.340 0.000 0.000 0.209 444 L C 2.717 179.612 176.870 0.043 0.000 1.094 444 L CA 1.480 56.355 54.840 0.058 0.000 0.763 444 L CB -0.441 41.631 42.059 0.022 0.000 0.908 444 L HN 0.440 nan 8.230 nan 0.000 0.437 445 R N -0.476 120.029 120.500 0.009 0.000 2.070 445 R HA -0.254 4.086 4.340 0.000 0.000 0.233 445 R C 2.483 178.845 176.300 0.104 0.000 1.137 445 R CA 1.885 57.945 56.100 -0.067 0.000 0.945 445 R CB -0.504 29.563 30.300 -0.388 0.000 0.845 445 R HN 0.232 nan 8.270 nan 0.000 0.430 446 Y N 0.622 121.016 120.300 0.157 0.000 2.165 446 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 446 Y C 1.966 178.020 175.900 0.257 0.000 1.155 446 Y CA 1.837 60.123 58.100 0.310 0.000 1.164 446 Y CB -0.181 38.489 38.460 0.350 0.000 0.978 446 Y HN -0.102 nan 8.280 nan 0.000 0.513 447 V N 0.493 120.525 119.914 0.198 0.000 2.307 447 V HA -0.294 3.826 4.120 0.000 0.000 0.245 447 V C 2.346 178.440 176.094 0.001 0.000 1.045 447 V CA 2.271 64.556 62.300 -0.025 0.000 1.024 447 V CB -0.624 31.075 31.823 -0.207 0.000 0.651 447 V HN 0.319 nan 8.190 nan 0.000 0.449 448 R N -0.174 120.333 120.500 0.012 0.000 2.096 448 R HA -0.181 4.159 4.340 0.000 0.000 0.235 448 R C 2.401 178.712 176.300 0.019 0.000 1.127 448 R CA 1.670 57.776 56.100 0.010 0.000 0.968 448 R CB -0.293 30.008 30.300 0.003 0.000 0.861 448 R HN 0.626 nan 8.270 nan 0.000 0.440 449 E N 1.006 121.220 120.200 0.024 0.000 2.051 449 E HA -0.164 4.186 4.350 0.000 0.000 0.192 449 E C 1.937 178.534 176.600 -0.006 0.000 0.991 449 E CA 0.962 57.375 56.400 0.022 0.000 0.799 449 E CB 0.051 29.791 29.700 0.067 0.000 0.748 449 E HN 0.259 nan 8.360 nan 0.000 0.449 450 L N 0.893 122.095 121.223 -0.035 0.000 2.201 450 L HA -0.111 4.229 4.340 0.000 0.000 0.212 450 L C 2.488 179.393 176.870 0.058 0.000 1.105 450 L CA 1.193 56.024 54.840 -0.014 0.000 0.775 450 L CB -0.473 41.577 42.059 -0.016 0.000 0.913 450 L HN 0.215 nan 8.230 nan 0.000 0.440 451 S N -0.313 115.434 115.700 0.078 0.000 2.660 451 S HA 0.093 4.563 4.470 0.000 0.000 0.223 451 S C 1.381 176.001 174.600 0.033 0.000 0.963 451 S CA 0.315 58.554 58.200 0.066 0.000 0.932 451 S CB -0.156 63.076 63.200 0.052 0.000 0.775 451 S HN 0.553 nan 8.310 nan 0.000 0.531 452 G N 0.680 109.493 108.800 0.022 0.000 2.256 452 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 452 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 452 G C -0.360 174.547 174.900 0.013 0.000 1.076 452 G CA 0.274 45.382 45.100 0.013 0.000 0.882 452 G HN 0.732 nan 8.290 nan 0.000 0.497 453 E N -0.172 120.036 120.200 0.014 0.000 2.202 453 E HA 0.710 5.061 4.350 0.000 0.000 0.272 453 E C 0.609 177.216 176.600 0.012 0.000 0.951 453 E CA -0.446 55.961 56.400 0.011 0.000 0.813 453 E CB 1.206 30.911 29.700 0.010 0.000 1.151 453 E HN 0.782 nan 8.360 nan 0.000 0.398 454 A N 3.037 125.863 122.820 0.009 0.000 2.451 454 A HA 0.304 4.625 4.320 0.000 0.000 0.266 454 A C 0.216 177.805 177.584 0.008 0.000 1.119 454 A CA -0.202 51.841 52.037 0.009 0.000 0.786 454 A CB 0.403 19.407 19.000 0.007 0.000 1.061 454 A HN 0.478 nan 8.150 nan 0.000 0.503 455 V N 1.993 121.914 119.914 0.011 0.000 3.193 455 V HA 0.225 4.345 4.120 0.000 0.000 0.237 455 V C 1.229 177.329 176.094 0.009 0.000 1.447 455 V CA 0.679 62.980 62.300 0.002 0.000 1.227 455 V CB -0.760 31.058 31.823 -0.009 0.000 1.040 455 V HN 0.990 nan 8.190 nan 0.000 0.458 456 A N 0.758 123.592 122.820 0.023 0.000 2.409 456 A HA 0.480 4.800 4.320 0.000 0.000 0.262 456 A C 1.104 178.691 177.584 0.006 0.000 1.113 456 A CA 0.146 52.200 52.037 0.028 0.000 0.790 456 A CB 0.899 19.921 19.000 0.037 0.000 1.046 456 A HN 0.174 nan 8.150 nan 0.000 0.496 457 V N 3.238 123.157 119.914 0.008 0.000 2.591 457 V HA -0.151 3.970 4.120 0.000 0.000 0.249 457 V C 2.006 178.037 176.094 -0.104 0.000 1.053 457 V CA 1.443 63.738 62.300 -0.008 0.000 1.068 457 V CB -0.963 30.909 31.823 0.082 0.000 0.689 457 V HN 0.833 nan 8.190 nan 0.000 0.462 458 L N -0.031 121.076 121.223 -0.193 0.000 2.465 458 L HA 0.014 4.354 4.340 0.000 0.000 0.224 458 L C 1.864 178.653 176.870 -0.135 0.000 1.145 458 L CA 1.046 55.727 54.840 -0.265 0.000 0.834 458 L CB -0.357 41.494 42.059 -0.346 0.000 0.944 458 L HN 0.393 nan 8.230 nan 0.000 0.451 459 E N -0.477 119.676 120.200 -0.078 0.000 2.451 459 E HA 0.123 4.473 4.350 0.000 0.000 0.194 459 E C -0.344 176.237 176.600 -0.033 0.000 1.027 459 E CA -0.234 56.138 56.400 -0.046 0.000 0.914 459 E CB 0.771 30.456 29.700 -0.024 0.000 1.054 459 E HN 0.127 nan 8.360 nan 0.000 0.461 460 V N 2.243 122.135 119.914 -0.036 0.000 2.407 460 V HA 0.146 4.267 4.120 0.000 0.000 0.278 460 V C 0.444 176.527 176.094 -0.018 0.000 1.037 460 V CA -0.519 61.769 62.300 -0.020 0.000 0.900 460 V CB 1.305 33.121 31.823 -0.012 0.000 0.983 460 V HN 0.308 nan 8.190 nan 0.000 0.459 461 M N 5.259 124.853 119.600 -0.010 0.000 2.239 461 M HA 0.251 4.731 4.480 0.000 0.000 0.348 461 M C -1.487 174.812 176.300 -0.002 0.000 1.239 461 M CA -0.995 54.301 55.300 -0.007 0.000 1.114 461 M CB 0.198 32.795 32.600 -0.004 0.000 1.641 461 M HN 0.535 nan 8.290 nan 0.000 0.453 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.104 63.100 0.006 0.000 0.800 462 P CB 0.000 31.705 31.700 0.008 0.000 0.726