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 2w54_1_C 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 5.904 126.100 120.200 -0.006 0.000 2.199 2 E HA 0.705 5.055 4.350 -0.000 0.000 0.265 2 E C -1.447 175.143 176.600 -0.016 0.000 0.882 2 E CA -0.760 55.638 56.400 -0.003 0.000 0.759 2 E CB 1.639 31.342 29.700 0.005 0.000 1.148 2 E HN 0.692 nan 8.360 nan 0.000 0.412 3 I N 0.659 121.223 120.570 -0.009 0.000 2.750 3 I HA 0.881 5.051 4.170 -0.000 0.000 0.308 3 I C -0.683 175.470 176.117 0.061 0.000 1.016 3 I CA -0.918 60.384 61.300 0.004 0.000 1.098 3 I CB 2.082 40.067 38.000 -0.025 0.000 1.279 3 I HN 0.461 nan 8.210 nan 0.000 0.454 4 A N 4.319 127.195 122.820 0.092 0.000 2.355 4 A HA 0.950 5.270 4.320 -0.000 0.000 0.324 4 A C -0.948 176.800 177.584 0.272 0.000 1.117 4 A CA -0.520 51.573 52.037 0.093 0.000 0.785 4 A CB 1.042 20.097 19.000 0.092 0.000 1.254 4 A HN 0.934 nan 8.150 nan 0.000 0.453 5 F N -0.634 119.329 119.950 0.021 0.000 2.693 5 F HA 0.654 5.180 4.527 -0.002 0.000 0.309 5 F C -1.627 173.945 175.800 -0.381 0.000 1.129 5 F CA -1.213 56.736 58.000 -0.084 0.000 0.948 5 F CB 1.068 39.994 39.000 -0.122 0.000 1.315 5 F HN 0.437 nan 8.300 nan 0.000 0.447 6 L N 3.079 123.927 121.223 -0.624 0.000 2.281 6 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 6 L C -1.028 175.759 176.870 -0.139 0.000 1.074 6 L CA -0.534 53.921 54.840 -0.642 0.000 0.817 6 L CB 1.048 42.535 42.059 -0.953 0.000 1.168 6 L HN 0.708 nan 8.230 nan 0.000 0.434 7 L N 5.983 127.142 121.223 -0.106 0.000 2.294 7 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 7 L C 0.111 177.004 176.870 0.038 0.000 1.015 7 L CA 0.065 54.958 54.840 0.089 0.000 0.831 7 L CB 0.471 42.648 42.059 0.196 0.000 1.217 7 L HN 0.709 nan 8.230 nan 0.000 0.420 8 N N 4.427 123.161 118.700 0.057 0.000 2.721 8 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 8 N C 0.927 176.459 175.510 0.036 0.000 1.072 8 N CA 1.268 54.352 53.050 0.056 0.000 0.710 8 N CB -1.144 37.380 38.487 0.061 0.000 0.993 8 N HN 1.203 nan 8.380 nan 0.000 0.547 9 G N -0.766 108.036 108.800 0.003 0.000 2.175 9 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 9 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 9 G C -0.254 174.621 174.900 -0.041 0.000 0.982 9 G CA 0.506 45.604 45.100 -0.003 0.000 0.641 9 G HN 0.614 nan 8.290 nan 0.000 0.527 10 E N 1.186 121.341 120.200 -0.076 0.000 2.210 10 E HA 0.558 4.908 4.350 -0.000 0.000 0.266 10 E C 0.682 177.176 176.600 -0.177 0.000 0.883 10 E CA -0.115 56.231 56.400 -0.091 0.000 0.761 10 E CB 1.077 30.743 29.700 -0.057 0.000 1.156 10 E HN 0.299 nan 8.360 nan 0.000 0.412 11 T N 1.844 116.302 114.554 -0.160 0.000 2.930 11 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 11 T C 0.066 174.627 174.700 -0.231 0.000 1.045 11 T CA -0.535 61.444 62.100 -0.200 0.000 1.134 11 T CB 0.899 69.741 68.868 -0.044 0.000 0.961 11 T HN 0.387 nan 8.240 nan 0.000 0.545 12 R N 1.234 121.510 120.500 -0.373 0.000 2.549 12 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 12 R C -1.021 174.992 176.300 -0.478 0.000 1.164 12 R CA -0.506 55.322 56.100 -0.454 0.000 0.973 12 R CB 1.137 31.022 30.300 -0.692 0.000 1.210 12 R HN 0.799 nan 8.270 nan 0.000 0.422 13 R N 2.799 123.171 120.500 -0.213 0.000 2.346 13 R HA 0.659 4.999 4.340 -0.000 0.000 0.311 13 R C -0.795 175.482 176.300 -0.038 0.000 0.983 13 R CA -1.070 54.964 56.100 -0.110 0.000 0.880 13 R CB 1.917 32.191 30.300 -0.044 0.000 1.100 13 R HN 0.173 nan 8.270 nan 0.000 0.453 14 V N 3.312 123.232 119.914 0.010 0.000 2.525 14 V HA 0.314 4.433 4.120 -0.000 0.000 0.299 14 V C 0.190 176.319 176.094 0.059 0.000 1.034 14 V CA -0.930 61.419 62.300 0.082 0.000 0.863 14 V CB 1.887 33.785 31.823 0.124 0.000 0.999 14 V HN 0.666 nan 8.190 nan 0.000 0.423 15 R N 3.825 124.368 120.500 0.070 0.000 2.370 15 R HA 0.418 4.758 4.340 -0.000 0.000 0.309 15 R C -0.678 175.659 176.300 0.061 0.000 1.059 15 R CA -0.060 56.073 56.100 0.054 0.000 0.981 15 R CB 0.613 30.946 30.300 0.055 0.000 0.972 15 R HN 0.601 nan 8.270 nan 0.000 0.437 16 I N 4.034 124.624 120.570 0.035 0.000 2.297 16 I HA 0.030 4.200 4.170 -0.000 0.000 0.291 16 I C 1.266 177.412 176.117 0.048 0.000 1.033 16 I CA -0.071 61.249 61.300 0.032 0.000 1.253 16 I CB 1.395 39.391 38.000 -0.007 0.000 1.396 16 I HN 0.562 nan 8.210 nan 0.000 0.476 17 E N 3.253 123.491 120.200 0.064 0.000 2.102 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 17 E C -0.059 176.582 176.600 0.069 0.000 0.971 17 E CA 0.815 57.254 56.400 0.064 0.000 0.821 17 E CB 0.243 29.984 29.700 0.068 0.000 0.777 17 E HN 0.552 nan 8.360 nan 0.000 0.460 18 D N 0.717 121.163 120.400 0.075 0.000 2.471 18 D HA 0.114 4.754 4.640 -0.000 0.000 0.245 18 D C -1.888 174.464 176.300 0.086 0.000 1.116 18 D CA -2.142 51.908 54.000 0.083 0.000 0.853 18 D CB 1.763 42.614 40.800 0.085 0.000 1.123 18 D HN -0.227 nan 8.370 nan 0.000 0.540 19 P HA -0.045 nan 4.420 nan 0.000 0.225 19 P C 1.239 178.650 177.300 0.184 0.000 1.156 19 P CA 0.501 63.688 63.100 0.146 0.000 0.787 19 P CB 0.373 32.223 31.700 0.250 0.000 0.802 20 T N -0.975 113.672 114.554 0.156 0.000 3.035 20 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 20 T C 0.999 175.763 174.700 0.108 0.000 1.109 20 T CA 0.273 62.460 62.100 0.145 0.000 1.119 20 T CB -0.478 68.461 68.868 0.118 0.000 0.900 20 T HN 0.144 nan 8.240 nan 0.000 0.503 21 Q N 2.291 122.146 119.800 0.091 0.000 2.330 21 Q HA 0.115 4.454 4.340 -0.000 0.000 0.279 21 Q C -0.039 175.996 176.000 0.058 0.000 1.024 21 Q CA -0.181 55.672 55.803 0.084 0.000 0.900 21 Q CB 0.579 29.380 28.738 0.105 0.000 1.221 21 Q HN 0.478 nan 8.270 nan 0.000 0.396 22 S N 2.936 118.675 115.700 0.065 0.000 2.632 22 S HA 0.114 4.583 4.470 -0.000 0.000 0.271 22 S C 0.878 175.511 174.600 0.056 0.000 1.260 22 S CA -0.857 57.366 58.200 0.038 0.000 1.010 22 S CB 1.111 64.335 63.200 0.039 0.000 0.965 22 S HN 0.735 nan 8.310 nan 0.000 0.534 23 L N 1.628 122.853 121.223 0.003 0.000 2.079 23 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 23 L C 2.112 179.056 176.870 0.124 0.000 1.081 23 L CA 1.667 56.521 54.840 0.023 0.000 0.752 23 L CB -1.237 40.776 42.059 -0.076 0.000 0.896 23 L HN 0.867 nan 8.230 nan 0.000 0.433 24 L N -0.416 120.853 121.223 0.076 0.000 2.012 24 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 24 L C 2.442 179.368 176.870 0.094 0.000 1.073 24 L CA 1.795 56.680 54.840 0.075 0.000 0.748 24 L CB -0.874 41.214 42.059 0.048 0.000 0.891 24 L HN 0.341 nan 8.230 nan 0.000 0.431 25 E N -1.018 119.245 120.200 0.106 0.000 2.051 25 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 25 E C 1.967 178.645 176.600 0.129 0.000 0.991 25 E CA 1.856 58.318 56.400 0.103 0.000 0.799 25 E CB -0.885 28.878 29.700 0.106 0.000 0.748 25 E HN 0.754 nan 8.360 nan 0.000 0.449 26 W N 1.811 123.113 121.300 0.003 0.000 2.381 26 W HA -0.108 4.556 4.660 0.006 0.000 0.301 26 W C 2.094 178.625 176.519 0.020 0.000 1.205 26 W CA 1.226 58.578 57.345 0.012 0.000 1.285 26 W CB -0.305 29.157 29.460 0.004 0.000 1.133 26 W HN -0.047 nan 8.180 nan 0.000 0.521 27 L N 0.406 121.766 121.223 0.228 0.000 2.046 27 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 27 L C 2.657 179.454 176.870 -0.122 0.000 1.077 27 L CA 1.645 56.510 54.840 0.042 0.000 0.747 27 L CB -0.858 41.297 42.059 0.159 0.000 0.896 27 L HN -0.062 nan 8.230 nan 0.000 0.432 28 R N -0.284 120.181 120.500 -0.059 0.000 2.148 28 R HA -0.023 4.317 4.340 -0.000 0.000 0.223 28 R C 2.383 178.615 176.300 -0.113 0.000 1.088 28 R CA 0.979 57.040 56.100 -0.065 0.000 0.985 28 R CB -0.344 29.947 30.300 -0.014 0.000 0.880 28 R HN 0.328 nan 8.270 nan 0.000 0.451 29 A N 1.286 124.011 122.820 -0.160 0.000 1.969 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 29 A C 1.797 179.208 177.584 -0.288 0.000 1.169 29 A CA 1.120 53.041 52.037 -0.194 0.000 0.635 29 A CB -0.097 18.791 19.000 -0.188 0.000 0.810 29 A HN 0.100 nan 8.150 nan 0.000 0.445 30 E N -1.280 118.648 120.200 -0.453 0.000 2.106 30 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 30 E C 1.561 178.016 176.600 -0.242 0.000 0.984 30 E CA 1.211 57.338 56.400 -0.455 0.000 0.806 30 E CB -0.311 28.992 29.700 -0.660 0.000 0.750 30 E HN 0.821 nan 8.360 nan 0.000 0.458 31 G N 0.030 108.720 108.800 -0.183 0.000 2.205 31 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.180 31 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.180 31 G C 0.327 175.177 174.900 -0.084 0.000 1.004 31 G CA 0.071 45.105 45.100 -0.109 0.000 0.670 31 G HN 0.186 nan 8.290 nan 0.000 0.496 32 L N 2.446 123.611 121.223 -0.096 0.000 2.544 32 L HA 0.231 4.571 4.340 -0.000 0.000 0.240 32 L C 2.025 178.873 176.870 -0.036 0.000 1.421 32 L CA 0.383 55.193 54.840 -0.050 0.000 1.206 32 L CB -0.059 41.986 42.059 -0.023 0.000 1.463 32 L HN 0.164 nan 8.230 nan 0.000 0.437 33 T N 0.467 114.998 114.554 -0.038 0.000 3.077 33 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 33 T C 1.860 176.536 174.700 -0.041 0.000 1.146 33 T CA 1.283 63.364 62.100 -0.032 0.000 1.091 33 T CB 0.011 68.865 68.868 -0.024 0.000 0.892 33 T HN 0.769 nan 8.240 nan 0.000 0.533 34 G N 0.612 109.388 108.800 -0.040 0.000 2.471 34 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 34 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 34 G C 0.694 175.545 174.900 -0.081 0.000 1.125 34 G CA 0.414 45.481 45.100 -0.055 0.000 0.775 34 G HN 0.439 nan 8.290 nan 0.000 0.548 35 T N 2.550 117.068 114.554 -0.059 0.000 2.729 35 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 35 T C -0.090 174.559 174.700 -0.085 0.000 0.928 35 T CA -0.370 61.693 62.100 -0.062 0.000 1.045 35 T CB 1.332 70.191 68.868 -0.015 0.000 0.902 35 T HN 0.023 nan 8.240 nan 0.000 0.500 36 K N 2.916 123.222 120.400 -0.156 0.000 2.143 36 K HA 0.315 4.635 4.320 -0.000 0.000 0.272 36 K C 0.096 176.690 176.600 -0.010 0.000 1.001 36 K CA -0.585 55.584 56.287 -0.198 0.000 0.915 36 K CB 1.815 33.896 32.500 -0.700 0.000 1.047 36 K HN 0.631 nan 8.250 nan 0.000 0.458 37 E N 1.048 121.315 120.200 0.112 0.000 2.146 37 E HA 0.248 4.597 4.350 -0.000 0.000 0.282 37 E C 0.161 176.919 176.600 0.263 0.000 0.989 37 E CA -0.337 56.153 56.400 0.149 0.000 0.799 37 E CB 0.767 30.537 29.700 0.117 0.000 1.088 37 E HN 0.804 nan 8.360 nan 0.000 0.397 38 G N 2.394 111.325 108.800 0.219 0.000 2.781 38 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 38 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 38 G C 0.840 175.811 174.900 0.118 0.000 1.099 38 G CA 0.658 45.899 45.100 0.235 0.000 0.776 38 G HN 0.712 nan 8.290 nan 0.000 0.532 39 C N -3.158 116.198 119.300 0.093 0.000 4.960 39 C HA 0.383 4.843 4.460 -0.000 0.000 0.423 39 C C 0.795 175.818 174.990 0.055 0.000 1.614 39 C CA 0.204 59.260 59.018 0.063 0.000 2.090 39 C CB -0.925 26.849 27.740 0.056 0.000 2.939 39 C HN 0.354 nan 8.230 nan 0.000 0.581 40 N N 1.684 120.419 118.700 0.058 0.000 2.740 40 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 40 N C 0.318 175.852 175.510 0.039 0.000 1.062 40 N CA 1.233 54.312 53.050 0.049 0.000 0.704 40 N CB -0.640 37.878 38.487 0.053 0.000 0.968 40 N HN 0.935 nan 8.380 nan 0.000 0.547 41 E N -1.580 118.640 120.200 0.033 0.000 2.703 41 E HA 0.161 4.511 4.350 -0.000 0.000 0.214 41 E C 0.967 177.575 176.600 0.014 0.000 0.944 41 E CA 0.690 57.106 56.400 0.026 0.000 1.299 41 E CB 0.309 30.028 29.700 0.032 0.000 1.189 41 E HN 0.481 nan 8.360 nan 0.000 0.597 42 G N 1.406 110.213 108.800 0.013 0.000 2.199 42 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 42 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 42 G C 0.689 175.590 174.900 0.002 0.000 0.982 42 G CA 0.564 45.666 45.100 0.003 0.000 0.632 42 G HN 0.352 nan 8.290 nan 0.000 0.529 43 D N -0.391 120.016 120.400 0.011 0.000 2.271 43 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 43 D C 2.542 178.855 176.300 0.021 0.000 0.967 43 D CA 1.491 55.498 54.000 0.013 0.000 0.867 43 D CB 0.039 40.850 40.800 0.019 0.000 0.960 43 D HN 0.738 nan 8.370 nan 0.000 0.509 44 C N -1.646 117.672 119.300 0.031 0.000 2.935 44 C HA 0.572 5.032 4.460 -0.000 0.000 0.308 44 C C 1.898 176.899 174.990 0.018 0.000 1.263 44 C CA 0.610 59.658 59.018 0.050 0.000 1.738 44 C CB 0.253 28.045 27.740 0.087 0.000 2.237 44 C HN 0.339 nan 8.230 nan 0.000 0.600 45 G N 0.941 109.736 108.800 -0.008 0.000 2.184 45 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 45 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 45 G C 1.270 176.142 174.900 -0.047 0.000 0.975 45 G CA 0.826 45.892 45.100 -0.057 0.000 0.642 45 G HN 1.467 nan 8.290 nan 0.000 0.536 46 A N -0.192 122.636 122.820 0.013 0.000 2.024 46 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 46 A C 2.439 179.999 177.584 -0.039 0.000 1.164 46 A CA 2.468 54.513 52.037 0.012 0.000 0.643 46 A CB -0.864 18.196 19.000 0.100 0.000 0.806 46 A HN 1.903 nan 8.150 nan 0.000 0.451 47 C N -1.746 117.542 119.300 -0.020 0.000 2.589 47 C HA 0.427 4.887 4.460 -0.000 0.000 0.307 47 C C 0.676 175.649 174.990 -0.029 0.000 1.328 47 C CA -0.549 58.455 59.018 -0.023 0.000 1.742 47 C CB -2.115 25.625 27.740 -0.000 0.000 2.037 47 C HN 0.309 nan 8.230 nan 0.000 0.592 48 T N 3.166 117.695 114.554 -0.043 0.000 2.831 48 T HA 0.358 4.708 4.350 -0.000 0.000 0.291 48 T C 0.451 175.130 174.700 -0.035 0.000 0.981 48 T CA 0.682 62.754 62.100 -0.047 0.000 1.174 48 T CB 0.242 69.068 68.868 -0.070 0.000 0.929 48 T HN 0.816 nan 8.240 nan 0.000 0.532 49 V N 2.006 121.902 119.914 -0.031 0.000 2.919 49 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 49 V C -0.294 175.784 176.094 -0.027 0.000 1.077 49 V CA -1.459 60.827 62.300 -0.023 0.000 0.977 49 V CB 2.117 33.929 31.823 -0.019 0.000 1.039 49 V HN 0.855 nan 8.190 nan 0.000 0.441 50 M N 4.325 123.914 119.600 -0.019 0.000 2.205 50 M HA 0.699 5.179 4.480 -0.000 0.000 0.344 50 M C -0.955 175.334 176.300 -0.019 0.000 1.085 50 M CA -0.739 54.549 55.300 -0.019 0.000 1.001 50 M CB 1.171 33.763 32.600 -0.013 0.000 1.626 50 M HN 0.897 nan 8.290 nan 0.000 0.442 51 I N 1.851 122.406 120.570 -0.026 0.000 2.530 51 I HA 0.701 4.871 4.170 -0.000 0.000 0.297 51 I C -1.142 174.968 176.117 -0.011 0.000 1.011 51 I CA -0.870 60.415 61.300 -0.026 0.000 1.107 51 I CB 2.006 39.974 38.000 -0.053 0.000 1.285 51 I HN 0.798 nan 8.210 nan 0.000 0.436 52 R N 3.143 123.649 120.500 0.010 0.000 2.686 52 R HA 0.592 4.931 4.340 -0.000 0.000 0.283 52 R C -1.715 174.616 176.300 0.052 0.000 0.978 52 R CA -0.244 55.871 56.100 0.025 0.000 0.897 52 R CB 2.114 32.437 30.300 0.037 0.000 1.192 52 R HN 1.024 nan 8.270 nan 0.000 0.457 53 D N 2.116 122.539 120.400 0.038 0.000 3.158 53 D HA 0.281 4.920 4.640 -0.000 0.000 0.314 53 D C 0.401 176.717 176.300 0.027 0.000 1.308 53 D CA -0.364 53.665 54.000 0.047 0.000 1.001 53 D CB 0.092 40.904 40.800 0.020 0.000 1.389 53 D HN 0.344 nan 8.370 nan 0.000 0.595 54 A N -0.542 122.284 122.820 0.009 0.000 2.019 54 A HA 0.269 4.589 4.320 -0.000 0.000 0.219 54 A C 1.846 179.424 177.584 -0.009 0.000 1.164 54 A CA 1.716 53.752 52.037 -0.003 0.000 0.644 54 A CB -1.105 17.886 19.000 -0.015 0.000 0.805 54 A HN 0.670 nan 8.150 nan 0.000 0.449 55 A N -0.928 121.883 122.820 -0.014 0.000 2.462 55 A HA 0.512 4.832 4.320 -0.000 0.000 0.261 55 A C 1.224 178.797 177.584 -0.017 0.000 1.323 55 A CA 0.859 52.884 52.037 -0.020 0.000 0.913 55 A CB -1.323 17.658 19.000 -0.031 0.000 1.028 55 A HN 2.028 nan 8.150 nan 0.000 0.511 56 G N -0.379 108.416 108.800 -0.009 0.000 2.725 56 G HA2 0.091 4.051 3.960 -0.000 0.000 0.220 56 G HA3 0.091 4.051 3.960 -0.000 0.000 0.220 56 G C -0.003 174.893 174.900 -0.007 0.000 1.357 56 G CA -0.200 44.895 45.100 -0.008 0.000 0.866 56 G HN 1.735 nan 8.290 nan 0.000 0.548 57 S N -0.571 115.124 115.700 -0.008 0.000 2.578 57 S HA 0.921 5.391 4.470 -0.000 0.000 0.301 57 S C -0.039 174.552 174.600 -0.015 0.000 1.091 57 S CA 0.260 58.455 58.200 -0.008 0.000 1.032 57 S CB 2.273 65.472 63.200 -0.003 0.000 1.064 57 S HN 1.655 nan 8.310 nan 0.000 0.508 58 R N -0.077 120.412 120.500 -0.018 0.000 2.734 58 R HA 0.781 5.121 4.340 -0.000 0.000 0.271 58 R C -1.646 174.640 176.300 -0.024 0.000 1.021 58 R CA -1.221 54.866 56.100 -0.022 0.000 0.893 58 R CB 1.288 31.571 30.300 -0.029 0.000 1.244 58 R HN 0.792 nan 8.270 nan 0.000 0.464 59 A N 1.420 124.226 122.820 -0.023 0.000 2.288 59 A HA 0.645 4.965 4.320 -0.000 0.000 0.320 59 A C -0.155 177.409 177.584 -0.033 0.000 1.217 59 A CA -0.531 51.490 52.037 -0.028 0.000 0.840 59 A CB 1.138 20.122 19.000 -0.027 0.000 1.179 59 A HN 0.815 nan 8.150 nan 0.000 0.504 60 V N 0.584 120.476 119.914 -0.037 0.000 3.078 60 V HA 0.564 4.684 4.120 -0.000 0.000 0.311 60 V C -0.653 175.418 176.094 -0.038 0.000 1.138 60 V CA -1.409 60.868 62.300 -0.038 0.000 1.007 60 V CB 2.039 33.835 31.823 -0.045 0.000 1.045 60 V HN 0.794 nan 8.190 nan 0.000 0.432 61 N N 1.922 120.602 118.700 -0.033 0.000 2.470 61 N HA 0.338 5.078 4.740 -0.000 0.000 0.268 61 N C 1.007 176.500 175.510 -0.027 0.000 1.136 61 N CA 0.289 53.322 53.050 -0.027 0.000 0.961 61 N CB 2.040 40.515 38.487 -0.019 0.000 1.067 61 N HN 1.020 nan 8.380 nan 0.000 0.468 62 A N 1.764 124.571 122.820 -0.021 0.000 2.014 62 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 62 A C 2.342 179.922 177.584 -0.007 0.000 1.163 62 A CA 0.895 52.921 52.037 -0.019 0.000 0.652 62 A CB -0.664 18.335 19.000 -0.002 0.000 0.808 62 A HN 0.933 nan 8.150 nan 0.000 0.449 63 C N -1.133 118.170 119.300 0.004 0.000 2.422 63 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 63 C C 2.310 177.304 174.990 0.005 0.000 1.305 63 C CA 0.915 59.942 59.018 0.015 0.000 1.757 63 C CB -1.642 26.112 27.740 0.023 0.000 1.962 63 C HN 0.465 nan 8.230 nan 0.000 0.499 64 L N -0.280 120.937 121.223 -0.009 0.000 2.249 64 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 64 L C 1.617 178.472 176.870 -0.025 0.000 1.090 64 L CA 0.342 55.171 54.840 -0.019 0.000 0.802 64 L CB -0.400 41.644 42.059 -0.024 0.000 0.947 64 L HN 0.327 nan 8.230 nan 0.000 0.453 65 M N 1.433 121.011 119.600 -0.037 0.000 2.184 65 M HA 0.231 4.711 4.480 -0.000 0.000 0.351 65 M C -0.256 176.001 176.300 -0.073 0.000 1.395 65 M CA 0.375 55.636 55.300 -0.064 0.000 1.117 65 M CB 0.614 33.158 32.600 -0.092 0.000 1.708 65 M HN -0.008 nan 8.290 nan 0.000 0.468 66 M N 4.195 123.752 119.600 -0.071 0.000 2.291 66 M HA 0.186 4.666 4.480 -0.000 0.000 0.324 66 M C 0.928 177.081 176.300 -0.245 0.000 1.148 66 M CA -0.374 54.874 55.300 -0.087 0.000 1.104 66 M CB 0.980 33.611 32.600 0.052 0.000 1.483 66 M HN 0.812 nan 8.290 nan 0.000 0.467 67 L N 1.710 122.780 121.223 -0.255 0.000 2.046 67 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 67 L C -0.600 176.002 176.870 -0.447 0.000 1.077 67 L CA 1.667 56.281 54.840 -0.377 0.000 0.747 67 L CB -1.229 40.626 42.059 -0.340 0.000 0.896 67 L HN 0.565 nan 8.230 nan 0.000 0.432 68 P HA -0.166 nan 4.420 nan 0.000 0.228 68 P C 1.159 178.153 177.300 -0.510 0.000 1.151 68 P CA 1.092 63.852 63.100 -0.567 0.000 0.770 68 P CB 0.028 31.235 31.700 -0.821 0.000 0.786 69 Q N -0.640 118.853 119.800 -0.511 0.000 2.331 69 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 69 Q C 1.833 177.743 176.000 -0.150 0.000 0.944 69 Q CA 0.689 56.334 55.803 -0.263 0.000 0.892 69 Q CB -0.330 28.225 28.738 -0.305 0.000 0.983 69 Q HN 0.408 nan 8.270 nan 0.000 0.482 70 I N -2.605 117.808 120.570 -0.261 0.000 3.735 70 I HA 0.279 4.449 4.170 -0.000 0.000 0.310 70 I C 0.536 176.577 176.117 -0.127 0.000 1.270 70 I CA -0.586 60.560 61.300 -0.258 0.000 1.207 70 I CB -0.119 37.577 38.000 -0.508 0.000 1.013 70 I HN -0.205 nan 8.210 nan 0.000 0.452 71 A N 1.853 124.634 122.820 -0.066 0.000 2.548 71 A HA 0.411 4.731 4.320 -0.000 0.000 0.247 71 A C 1.576 179.220 177.584 0.101 0.000 1.067 71 A CA 0.651 52.686 52.037 -0.002 0.000 0.757 71 A CB -0.648 18.254 19.000 -0.164 0.000 0.996 71 A HN 1.084 nan 8.150 nan 0.000 0.504 72 G N 1.980 110.891 108.800 0.185 0.000 2.179 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 72 G C 0.320 175.431 174.900 0.353 0.000 0.977 72 G CA 0.933 46.151 45.100 0.196 0.000 0.641 72 G HN 0.859 nan 8.290 nan 0.000 0.533 73 K N -0.036 120.573 120.400 0.348 0.000 2.210 73 K HA 0.782 5.102 4.320 -0.000 0.000 0.236 73 K C -0.008 176.742 176.600 0.251 0.000 1.016 73 K CA -0.196 56.253 56.287 0.270 0.000 0.913 73 K CB 1.698 34.252 32.500 0.090 0.000 1.141 73 K HN 0.524 nan 8.250 nan 0.000 0.462 74 A N 1.720 124.625 122.820 0.141 0.000 2.267 74 A HA 0.404 4.724 4.320 -0.000 0.000 0.315 74 A C -1.212 176.381 177.584 0.015 0.000 1.297 74 A CA -0.555 51.491 52.037 0.015 0.000 0.865 74 A CB 0.200 19.227 19.000 0.045 0.000 1.165 74 A HN 0.485 nan 8.150 nan 0.000 0.513 75 L N 2.401 123.639 121.223 0.026 0.000 2.295 75 L HA 0.834 5.174 4.340 -0.000 0.000 0.285 75 L C -0.195 176.705 176.870 0.049 0.000 1.035 75 L CA -0.302 54.554 54.840 0.027 0.000 0.806 75 L CB 1.388 43.457 42.059 0.017 0.000 1.214 75 L HN 0.666 nan 8.230 nan 0.000 0.426 76 R N 2.012 122.533 120.500 0.035 0.000 2.502 76 R HA 0.662 5.001 4.340 -0.000 0.000 0.300 76 R C -0.596 175.729 176.300 0.041 0.000 0.984 76 R CA -0.099 56.030 56.100 0.048 0.000 0.882 76 R CB 1.482 31.808 30.300 0.043 0.000 1.180 76 R HN 0.890 nan 8.270 nan 0.000 0.444 77 T N 0.257 114.844 114.554 0.054 0.000 2.893 77 T HA 0.262 4.612 4.350 -0.000 0.000 0.279 77 T C 1.167 175.887 174.700 0.032 0.000 0.991 77 T CA -0.726 61.398 62.100 0.040 0.000 0.950 77 T CB 0.640 69.539 68.868 0.052 0.000 1.223 77 T HN 0.385 nan 8.240 nan 0.000 0.585 78 I N 1.593 122.172 120.570 0.015 0.000 2.208 78 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 78 I C 2.331 178.463 176.117 0.025 0.000 1.097 78 I CA 1.609 62.916 61.300 0.012 0.000 1.363 78 I CB -0.723 37.272 38.000 -0.008 0.000 1.051 78 I HN 0.814 nan 8.210 nan 0.000 0.413 79 E N -0.402 119.811 120.200 0.022 0.000 2.515 79 E HA -0.046 4.303 4.350 -0.000 0.000 0.201 79 E C 1.717 178.340 176.600 0.037 0.000 1.071 79 E CA 0.928 57.341 56.400 0.021 0.000 0.880 79 E CB -0.600 29.106 29.700 0.009 0.000 0.828 79 E HN 0.593 nan 8.360 nan 0.000 0.540 80 G N 0.693 109.531 108.800 0.064 0.000 3.062 80 G HA2 0.102 4.062 3.960 -0.000 0.000 0.228 80 G HA3 0.102 4.062 3.960 -0.000 0.000 0.228 80 G C 1.347 176.361 174.900 0.190 0.000 1.094 80 G CA -0.306 44.855 45.100 0.102 0.000 0.782 80 G HN 0.063 nan 8.290 nan 0.000 0.541 81 I N 1.898 122.569 120.570 0.168 0.000 2.439 81 I HA 0.111 4.281 4.170 -0.000 0.000 0.251 81 I C 1.950 178.347 176.117 0.465 0.000 1.139 81 I CA 0.032 61.480 61.300 0.248 0.000 1.438 81 I CB -1.093 36.950 38.000 0.073 0.000 1.085 81 I HN 0.128 nan 8.210 nan 0.000 0.427 82 A N 1.121 124.081 122.820 0.234 0.000 2.351 82 A HA 0.588 4.908 4.320 -0.000 0.000 0.257 82 A C 0.639 178.039 177.584 -0.306 0.000 1.087 82 A CA -0.002 52.083 52.037 0.080 0.000 0.798 82 A CB 0.145 19.136 19.000 -0.014 0.000 1.033 82 A HN 0.304 nan 8.150 nan 0.000 0.488 83 A N 2.710 124.970 122.820 -0.934 0.000 2.466 83 A HA 0.474 4.794 4.320 -0.000 0.000 0.238 83 A C -1.198 175.962 177.584 -0.707 0.000 1.074 83 A CA -0.716 50.345 52.037 -1.626 0.000 0.774 83 A CB -0.530 17.444 19.000 -1.710 0.000 1.015 83 A HN 0.625 nan 8.150 nan 0.000 0.498 84 P HA -0.214 nan 4.420 nan 0.000 0.214 84 P C 0.911 178.085 177.300 -0.210 0.000 1.163 84 P CA 1.781 64.729 63.100 -0.254 0.000 0.889 84 P CB -0.110 31.494 31.700 -0.160 0.000 0.790 85 D N -2.072 118.194 120.400 -0.223 0.000 2.309 85 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 85 D C 1.394 177.602 176.300 -0.153 0.000 0.968 85 D CA 1.469 55.374 54.000 -0.157 0.000 0.882 85 D CB -0.427 40.292 40.800 -0.136 0.000 0.918 85 D HN 0.349 nan 8.370 nan 0.000 0.503 86 G N 0.945 109.623 108.800 -0.204 0.000 2.296 86 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.188 86 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.188 86 G C 0.336 175.138 174.900 -0.163 0.000 1.000 86 G CA -0.129 44.878 45.100 -0.156 0.000 0.672 86 G HN 0.418 nan 8.290 nan 0.000 0.483 87 R N 0.864 121.232 120.500 -0.220 0.000 2.623 87 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 87 R C 0.714 176.920 176.300 -0.157 0.000 1.043 87 R CA -0.124 55.869 56.100 -0.179 0.000 1.083 87 R CB 0.096 30.277 30.300 -0.199 0.000 0.974 87 R HN 0.296 nan 8.270 nan 0.000 0.436 88 L N 3.055 124.260 121.223 -0.031 0.000 2.453 88 L HA 0.144 4.483 4.340 -0.000 0.000 0.261 88 L C 0.943 177.936 176.870 0.205 0.000 1.179 88 L CA -0.347 54.533 54.840 0.066 0.000 0.813 88 L CB 0.527 42.621 42.059 0.058 0.000 1.110 88 L HN 0.576 nan 8.230 nan 0.000 0.466 89 H N 3.014 122.214 119.070 0.217 0.000 2.652 89 H HA 0.094 4.650 4.556 -0.000 0.000 0.349 89 H C -1.858 173.510 175.328 0.066 0.000 1.099 89 H CA -1.600 54.603 56.048 0.259 0.000 1.417 89 H CB 1.825 31.706 29.762 0.200 0.000 1.457 89 H HN 0.306 nan 8.280 nan 0.000 0.568 90 P HA -0.226 nan 4.420 nan 0.000 0.218 90 P C 1.652 178.980 177.300 0.046 0.000 1.152 90 P CA 1.049 64.079 63.100 -0.117 0.000 0.857 90 P CB 0.293 31.776 31.700 -0.361 0.000 0.787 91 V N -0.935 119.128 119.914 0.249 0.000 2.323 91 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 91 V C 2.564 178.717 176.094 0.098 0.000 1.041 91 V CA 1.754 64.138 62.300 0.141 0.000 1.025 91 V CB -1.115 30.750 31.823 0.069 0.000 0.656 91 V HN 0.149 nan 8.190 nan 0.000 0.451 92 Q N -0.527 119.352 119.800 0.132 0.000 1.975 92 Q HA -0.328 4.012 4.340 -0.000 0.000 0.205 92 Q C 2.372 178.407 176.000 0.060 0.000 0.990 92 Q CA 2.296 58.150 55.803 0.085 0.000 0.845 92 Q CB -0.327 28.476 28.738 0.107 0.000 0.913 92 Q HN 0.536 nan 8.270 nan 0.000 0.420 93 Q N 0.566 120.404 119.800 0.064 0.000 2.062 93 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 93 Q C 1.885 177.903 176.000 0.031 0.000 0.996 93 Q CA 2.262 58.086 55.803 0.035 0.000 0.859 93 Q CB -0.655 28.103 28.738 0.034 0.000 0.920 93 Q HN 0.417 nan 8.270 nan 0.000 0.415 94 A N -0.282 122.573 122.820 0.059 0.000 1.978 94 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 94 A C 2.029 179.677 177.584 0.107 0.000 1.170 94 A CA 1.853 53.956 52.037 0.111 0.000 0.636 94 A CB -0.523 18.525 19.000 0.081 0.000 0.810 94 A HN 0.480 nan 8.150 nan 0.000 0.448 95 M N -0.887 118.737 119.600 0.040 0.000 2.349 95 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 95 M C 1.971 178.256 176.300 -0.026 0.000 1.076 95 M CA 1.068 56.374 55.300 0.010 0.000 1.126 95 M CB -0.783 31.819 32.600 0.003 0.000 1.392 95 M HN 0.454 nan 8.290 nan 0.000 0.440 96 I N -0.080 120.467 120.570 -0.037 0.000 2.353 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 96 I C 1.683 177.673 176.117 -0.212 0.000 1.119 96 I CA 0.872 62.125 61.300 -0.079 0.000 1.417 96 I CB -0.464 37.510 38.000 -0.043 0.000 1.078 96 I HN 0.164 nan 8.210 nan 0.000 0.421 97 D N -0.149 120.129 120.400 -0.204 0.000 2.183 97 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 97 D C 1.655 177.563 176.300 -0.653 0.000 0.969 97 D CA 1.319 55.095 54.000 -0.374 0.000 0.842 97 D CB -0.142 40.489 40.800 -0.281 0.000 0.957 97 D HN 0.433 nan 8.370 nan 0.000 0.484 98 H N -0.164 118.722 119.070 -0.307 0.000 2.528 98 H HA 0.086 4.642 4.556 -0.001 0.000 0.282 98 H C -0.175 175.060 175.328 -0.155 0.000 1.097 98 H CA -0.146 55.766 56.048 -0.227 0.000 1.121 98 H CB 0.214 29.915 29.762 -0.101 0.000 1.590 98 H HN 0.246 nan 8.280 nan 0.000 0.553 99 H N -0.107 118.980 119.070 0.028 0.000 2.672 99 H HA -0.118 4.437 4.556 -0.001 0.000 0.325 99 H C 1.374 176.689 175.328 -0.021 0.000 1.158 99 H CA 0.733 56.778 56.048 -0.004 0.000 1.134 99 H CB -1.884 27.870 29.762 -0.014 0.000 1.553 99 H HN 0.605 nan 8.280 nan 0.000 0.419 100 G N 0.215 109.030 108.800 0.025 0.000 3.088 100 G HA2 0.194 4.154 3.960 -0.000 0.000 0.212 100 G HA3 0.194 4.154 3.960 -0.000 0.000 0.212 100 G C 0.528 175.372 174.900 -0.095 0.000 1.173 100 G CA 0.574 45.639 45.100 -0.059 0.000 0.779 100 G HN 0.574 nan 8.290 nan 0.000 0.540 101 S N -1.409 114.274 115.700 -0.029 0.000 2.571 101 S HA 0.559 5.029 4.470 -0.000 0.000 0.284 101 S C -0.022 174.578 174.600 -0.001 0.000 1.128 101 S CA -0.713 57.471 58.200 -0.026 0.000 0.970 101 S CB 2.551 65.751 63.200 -0.001 0.000 1.039 101 S HN 0.150 nan 8.310 nan 0.000 0.485 102 Q N 0.910 120.702 119.800 -0.012 0.000 2.514 102 Q HA 0.097 4.437 4.340 -0.000 0.000 0.191 102 Q C 2.333 178.341 176.000 0.014 0.000 0.968 102 Q CA 0.976 56.776 55.803 -0.006 0.000 0.852 102 Q CB -0.380 28.343 28.738 -0.026 0.000 1.051 102 Q HN 1.017 nan 8.270 nan 0.000 0.604 103 C N -0.632 118.682 119.300 0.024 0.000 2.446 103 C HA 0.360 4.820 4.460 -0.000 0.000 0.279 103 C C 1.747 176.790 174.990 0.090 0.000 1.366 103 C CA 0.457 59.506 59.018 0.051 0.000 1.763 103 C CB -0.912 26.858 27.740 0.051 0.000 1.929 103 C HN 0.839 nan 8.230 nan 0.000 0.509 104 G N -0.526 108.327 108.800 0.089 0.000 2.176 104 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.253 104 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.253 104 G C 0.398 175.374 174.900 0.127 0.000 0.979 104 G CA 0.492 45.644 45.100 0.088 0.000 0.641 104 G HN 0.612 nan 8.290 nan 0.000 0.530 105 F N 1.321 121.293 119.950 0.035 0.000 2.206 105 F HA 0.010 4.534 4.527 -0.005 0.000 0.298 105 F C 2.800 178.646 175.800 0.077 0.000 1.090 105 F CA 2.407 60.436 58.000 0.047 0.000 1.323 105 F CB -0.205 38.818 39.000 0.038 0.000 1.028 105 F HN 0.588 nan 8.300 nan 0.000 0.492 106 C N -1.271 118.178 119.300 0.248 0.000 2.562 106 C HA 0.103 4.563 4.460 -0.000 0.000 0.266 106 C C 2.391 177.541 174.990 0.267 0.000 1.382 106 C CA 0.661 59.835 59.018 0.260 0.000 1.742 106 C CB -1.691 26.279 27.740 0.383 0.000 1.812 106 C HN 0.397 nan 8.230 nan 0.000 0.559 107 T N 2.956 117.601 114.554 0.151 0.000 2.746 107 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 107 T C -0.362 174.404 174.700 0.110 0.000 1.039 107 T CA 2.420 64.598 62.100 0.130 0.000 1.142 107 T CB -1.235 67.664 68.868 0.052 0.000 0.866 107 T HN 0.474 nan 8.240 nan 0.000 0.444 108 P HA -0.025 nan 4.420 nan 0.000 0.215 108 P C 1.847 179.156 177.300 0.015 0.000 1.157 108 P CA 1.190 64.287 63.100 -0.004 0.000 0.863 108 P CB -0.561 31.096 31.700 -0.072 0.000 0.787 109 G N -1.075 107.729 108.800 0.006 0.000 2.476 109 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 109 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 109 G C 1.382 176.268 174.900 -0.023 0.000 1.164 109 G CA 0.642 45.728 45.100 -0.024 0.000 0.768 109 G HN 0.169 nan 8.290 nan 0.000 0.560 110 F N 0.495 120.453 119.950 0.012 0.000 2.134 110 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 110 F C 2.690 178.491 175.800 0.002 0.000 1.097 110 F CA 0.672 58.687 58.000 0.025 0.000 1.264 110 F CB -0.008 39.016 39.000 0.041 0.000 1.001 110 F HN 0.012 nan 8.300 nan 0.000 0.479 111 I N -0.572 120.102 120.570 0.173 0.000 2.179 111 I HA -0.242 3.927 4.170 -0.000 0.000 0.242 111 I C 2.437 178.550 176.117 -0.007 0.000 1.088 111 I CA 1.194 62.531 61.300 0.062 0.000 1.357 111 I CB -1.320 36.699 38.000 0.031 0.000 1.051 111 I HN -0.031 nan 8.210 nan 0.000 0.409 112 V N 0.369 120.278 119.914 -0.008 0.000 2.295 112 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 112 V C 2.672 178.748 176.094 -0.030 0.000 1.049 112 V CA 1.990 64.269 62.300 -0.034 0.000 1.024 112 V CB -0.719 31.088 31.823 -0.027 0.000 0.648 112 V HN 0.359 nan 8.190 nan 0.000 0.447 113 S N -0.604 115.083 115.700 -0.021 0.000 2.365 113 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 113 S C 1.950 176.575 174.600 0.041 0.000 1.039 113 S CA 2.246 60.438 58.200 -0.013 0.000 1.033 113 S CB -0.354 62.806 63.200 -0.066 0.000 0.887 113 S HN 0.477 nan 8.310 nan 0.000 0.447 114 M N 0.528 120.169 119.600 0.069 0.000 2.132 114 M HA -0.068 4.411 4.480 -0.000 0.000 0.263 114 M C 2.471 178.816 176.300 0.075 0.000 1.065 114 M CA 1.362 56.728 55.300 0.109 0.000 1.122 114 M CB -0.502 32.158 32.600 0.099 0.000 1.365 114 M HN 0.394 nan 8.290 nan 0.000 0.411 115 A N 0.518 123.295 122.820 -0.072 0.000 1.908 115 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 115 A C 2.355 179.927 177.584 -0.020 0.000 1.181 115 A CA 2.018 53.919 52.037 -0.227 0.000 0.627 115 A CB -0.949 17.763 19.000 -0.479 0.000 0.818 115 A HN 0.503 nan 8.150 nan 0.000 0.445 116 A N -0.161 122.655 122.820 -0.007 0.000 1.877 116 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 116 A C 2.527 180.143 177.584 0.054 0.000 1.186 116 A CA 2.153 54.200 52.037 0.017 0.000 0.620 116 A CB -1.078 17.922 19.000 0.000 0.000 0.822 116 A HN 1.097 nan 8.150 nan 0.000 0.443 117 A N -1.436 121.435 122.820 0.085 0.000 1.933 117 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 117 A C 2.148 179.810 177.584 0.130 0.000 1.175 117 A CA 1.767 53.865 52.037 0.103 0.000 0.628 117 A CB -0.946 18.155 19.000 0.168 0.000 0.814 117 A HN 0.741 nan 8.150 nan 0.000 0.444 118 H N -0.324 118.805 119.070 0.097 0.000 2.353 118 H HA -0.144 4.412 4.556 0.000 0.000 0.300 118 H C 1.845 177.207 175.328 0.058 0.000 1.090 118 H CA 1.800 57.914 56.048 0.110 0.000 1.327 118 H CB -0.212 29.661 29.762 0.184 0.000 1.383 118 H HN 0.544 nan 8.280 nan 0.000 0.508 119 D N 0.640 121.140 120.400 0.166 0.000 2.149 119 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 119 D C 1.626 177.921 176.300 -0.008 0.000 0.990 119 D CA 0.829 54.871 54.000 0.071 0.000 0.839 119 D CB 0.012 40.840 40.800 0.047 0.000 0.948 119 D HN 0.366 nan 8.370 nan 0.000 0.460 120 R N 0.178 120.671 120.500 -0.012 0.000 2.359 120 R HA -0.003 4.336 4.340 -0.000 0.000 0.231 120 R C -0.035 176.228 176.300 -0.061 0.000 0.913 120 R CA 0.066 56.146 56.100 -0.034 0.000 1.075 120 R CB 0.248 30.533 30.300 -0.025 0.000 1.087 120 R HN -0.003 nan 8.270 nan 0.000 0.515 121 D N 1.578 121.923 120.400 -0.093 0.000 2.686 121 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 121 D C -0.839 175.404 176.300 -0.096 0.000 1.160 121 D CA 0.716 54.644 54.000 -0.120 0.000 0.645 121 D CB -0.196 40.532 40.800 -0.120 0.000 1.039 121 D HN 0.034 nan 8.370 nan 0.000 0.423 122 R N 0.421 120.869 120.500 -0.086 0.000 2.404 122 R HA 0.419 4.758 4.340 -0.000 0.000 0.291 122 R C 1.201 177.330 176.300 -0.286 0.000 1.025 122 R CA -0.369 55.647 56.100 -0.139 0.000 0.991 122 R CB 1.005 31.242 30.300 -0.105 0.000 1.053 122 R HN 0.216 nan 8.270 nan 0.000 0.479 123 K N 0.430 120.580 120.400 -0.418 0.000 2.477 123 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 123 K C -0.374 175.703 176.600 -0.872 0.000 1.117 123 K CA 0.005 55.819 56.287 -0.789 0.000 1.039 123 K CB 0.752 33.047 32.500 -0.343 0.000 0.937 123 K HN 0.528 nan 8.250 nan 0.000 0.570 124 D N 1.001 121.101 120.400 -0.500 0.000 2.608 124 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 124 D C 0.301 176.464 176.300 -0.229 0.000 1.123 124 D CA -0.189 53.637 54.000 -0.289 0.000 1.030 124 D CB -0.339 40.369 40.800 -0.152 0.000 1.093 124 D HN 0.192 nan 8.370 nan 0.000 0.497 125 Y N 0.204 120.511 120.300 0.012 0.000 2.421 125 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 125 Y C 1.906 177.819 175.900 0.020 0.000 1.136 125 Y CA 0.490 58.606 58.100 0.028 0.000 1.255 125 Y CB 0.024 38.512 38.460 0.046 0.000 0.991 125 Y HN 0.179 nan 8.280 nan 0.000 0.552 126 D N 0.255 120.727 120.400 0.120 0.000 2.117 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 126 D C 1.491 177.804 176.300 0.022 0.000 0.987 126 D CA 1.449 55.481 54.000 0.053 0.000 0.829 126 D CB -0.188 40.625 40.800 0.021 0.000 0.961 126 D HN 0.372 nan 8.370 nan 0.000 0.460 127 D N -0.193 120.212 120.400 0.008 0.000 2.137 127 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 127 D C 2.202 178.505 176.300 0.005 0.000 0.970 127 D CA 0.130 54.130 54.000 -0.000 0.000 0.837 127 D CB -0.200 40.591 40.800 -0.015 0.000 0.981 127 D HN 0.078 nan 8.370 nan 0.000 0.475 128 L N 0.474 121.704 121.223 0.012 0.000 2.012 128 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 128 L C 2.163 179.044 176.870 0.018 0.000 1.073 128 L CA 1.450 56.303 54.840 0.022 0.000 0.748 128 L CB -0.850 41.241 42.059 0.054 0.000 0.891 128 L HN 0.074 nan 8.230 nan 0.000 0.431 129 L N -1.588 119.663 121.223 0.046 0.000 2.628 129 L HA 0.181 4.520 4.340 -0.000 0.000 0.229 129 L C 2.273 179.109 176.870 -0.057 0.000 1.137 129 L CA 0.242 55.079 54.840 -0.005 0.000 0.909 129 L CB -0.584 41.566 42.059 0.153 0.000 1.137 129 L HN 0.125 nan 8.230 nan 0.000 0.470 130 A N 0.990 123.788 122.820 -0.038 0.000 1.940 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 130 A C 2.272 179.824 177.584 -0.053 0.000 1.176 130 A CA 1.873 53.880 52.037 -0.049 0.000 0.631 130 A CB -0.891 18.098 19.000 -0.018 0.000 0.814 130 A HN 0.441 nan 8.150 nan 0.000 0.446 131 G N -0.995 107.767 108.800 -0.064 0.000 2.848 131 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 131 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 131 G C 0.276 175.104 174.900 -0.120 0.000 1.152 131 G CA 0.112 45.171 45.100 -0.067 0.000 0.789 131 G HN 0.569 nan 8.290 nan 0.000 0.531 132 N N 0.287 118.852 118.700 -0.226 0.000 2.457 132 N HA 0.463 5.203 4.740 -0.000 0.000 0.250 132 N C -0.697 174.779 175.510 -0.057 0.000 0.982 132 N CA -0.312 52.481 53.050 -0.428 0.000 0.941 132 N CB 1.755 39.449 38.487 -1.322 0.000 1.120 132 N HN -0.016 nan 8.380 nan 0.000 0.505 133 L N 1.907 123.211 121.223 0.134 0.000 2.312 133 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 133 L C -0.397 176.756 176.870 0.471 0.000 1.070 133 L CA -0.684 54.367 54.840 0.351 0.000 0.805 133 L CB 1.090 43.278 42.059 0.215 0.000 1.174 133 L HN 0.540 nan 8.230 nan 0.000 0.434 134 C N 3.476 123.049 119.300 0.455 0.000 2.482 134 C HA 0.487 4.947 4.460 -0.000 0.000 0.317 134 C C 0.965 175.899 174.990 -0.093 0.000 1.197 134 C CA -0.622 58.464 59.018 0.113 0.000 1.432 134 C CB 1.715 29.377 27.740 -0.130 0.000 2.062 134 C HN 0.971 nan 8.230 nan 0.000 0.471 135 R N 2.226 122.701 120.500 -0.042 0.000 2.265 135 R HA 0.267 4.607 4.340 -0.000 0.000 0.194 135 R C 1.401 177.643 176.300 -0.097 0.000 0.931 135 R CA 1.454 57.523 56.100 -0.052 0.000 1.032 135 R CB -0.619 29.678 30.300 -0.004 0.000 0.980 135 R HN 0.887 nan 8.270 nan 0.000 0.497 136 C N -1.413 117.816 119.300 -0.118 0.000 2.664 136 C HA 0.113 4.572 4.460 -0.000 0.000 0.285 136 C C 2.462 177.365 174.990 -0.146 0.000 1.386 136 C CA 0.882 59.837 59.018 -0.105 0.000 1.753 136 C CB -0.465 27.233 27.740 -0.070 0.000 2.115 136 C HN 0.617 nan 8.230 nan 0.000 0.577 137 T N -1.181 113.248 114.554 -0.207 0.000 2.867 137 T HA 0.184 4.534 4.350 -0.000 0.000 0.268 137 T C 1.624 176.214 174.700 -0.182 0.000 1.057 137 T CA 1.856 63.844 62.100 -0.187 0.000 1.136 137 T CB -0.614 68.123 68.868 -0.220 0.000 0.874 137 T HN 1.210 nan 8.240 nan 0.000 0.466 138 G N 0.218 108.842 108.800 -0.293 0.000 2.157 138 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 138 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 138 G C 0.602 175.480 174.900 -0.037 0.000 0.979 138 G CA 0.391 45.390 45.100 -0.167 0.000 0.650 138 G HN 0.667 nan 8.290 nan 0.000 0.529 139 Y N -2.656 117.629 120.300 -0.025 0.000 3.035 139 Y HA -0.409 4.141 4.550 0.000 0.000 0.474 139 Y C 2.801 178.679 175.900 -0.037 0.000 1.222 139 Y CA 2.606 60.688 58.100 -0.031 0.000 2.575 139 Y CB -1.876 36.611 38.460 0.045 0.000 0.874 139 Y HN 1.189 nan 8.280 nan 0.000 0.516 140 A N 0.313 123.209 122.820 0.126 0.000 1.917 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 140 A C -0.099 177.501 177.584 0.027 0.000 1.182 140 A CA 2.247 54.327 52.037 0.071 0.000 0.633 140 A CB -1.639 17.398 19.000 0.061 0.000 0.819 140 A HN 0.527 nan 8.150 nan 0.000 0.448 141 P HA -0.100 nan 4.420 nan 0.000 0.219 141 P C 1.450 178.725 177.300 -0.042 0.000 1.150 141 P CA 0.950 64.056 63.100 0.011 0.000 0.814 141 P CB -0.188 31.527 31.700 0.025 0.000 0.787 142 I N -0.686 119.836 120.570 -0.081 0.000 2.315 142 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 142 I C 2.686 178.733 176.117 -0.117 0.000 1.117 142 I CA 0.854 62.076 61.300 -0.129 0.000 1.404 142 I CB -0.576 37.275 38.000 -0.249 0.000 1.071 142 I HN -0.116 nan 8.210 nan 0.000 0.419 143 L N 0.890 122.070 121.223 -0.071 0.000 2.017 143 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 143 L C 2.865 179.618 176.870 -0.194 0.000 1.073 143 L CA 1.733 56.507 54.840 -0.111 0.000 0.745 143 L CB -0.349 41.703 42.059 -0.013 0.000 0.894 143 L HN 0.239 nan 8.230 nan 0.000 0.432 144 R N -0.444 119.950 120.500 -0.178 0.000 2.091 144 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 144 R C 2.269 178.235 176.300 -0.557 0.000 1.136 144 R CA 1.431 57.340 56.100 -0.319 0.000 0.959 144 R CB -0.496 29.654 30.300 -0.249 0.000 0.856 144 R HN 0.458 nan 8.270 nan 0.000 0.437 145 A N 1.402 123.987 122.820 -0.393 0.000 1.858 145 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 145 A C 2.436 179.877 177.584 -0.238 0.000 1.190 145 A CA 1.641 53.511 52.037 -0.279 0.000 0.617 145 A CB -0.796 18.144 19.000 -0.101 0.000 0.827 145 A HN 0.390 nan 8.150 nan 0.000 0.443 146 A N -0.250 122.389 122.820 -0.301 0.000 1.908 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 146 A C 1.936 179.283 177.584 -0.395 0.000 1.181 146 A CA 1.874 53.636 52.037 -0.457 0.000 0.627 146 A CB -0.635 17.784 19.000 -0.969 0.000 0.818 146 A HN 0.655 nan 8.150 nan 0.000 0.445 147 E N -0.579 119.416 120.200 -0.342 0.000 2.110 147 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 147 E C 2.279 178.845 176.600 -0.058 0.000 0.988 147 E CA 0.896 57.224 56.400 -0.120 0.000 0.804 147 E CB -0.242 29.404 29.700 -0.089 0.000 0.745 147 E HN 0.638 nan 8.360 nan 0.000 0.458 148 A N 1.184 123.929 122.820 -0.124 0.000 1.929 148 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 148 A C 2.320 179.922 177.584 0.030 0.000 1.176 148 A CA 1.316 53.328 52.037 -0.042 0.000 0.628 148 A CB -0.363 18.603 19.000 -0.056 0.000 0.816 148 A HN 0.273 nan 8.150 nan 0.000 0.444 149 A N -0.167 122.671 122.820 0.030 0.000 2.015 149 A HA 0.270 4.589 4.320 -0.000 0.000 0.219 149 A C 2.353 180.080 177.584 0.238 0.000 1.163 149 A CA 1.561 53.660 52.037 0.103 0.000 0.646 149 A CB -0.758 18.290 19.000 0.080 0.000 0.806 149 A HN 0.977 nan 8.150 nan 0.000 0.448 150 A N -0.358 122.582 122.820 0.199 0.000 2.019 150 A HA 0.117 4.436 4.320 -0.000 0.000 0.219 150 A C 2.253 179.903 177.584 0.110 0.000 1.164 150 A CA 1.699 53.847 52.037 0.185 0.000 0.644 150 A CB -1.090 18.024 19.000 0.189 0.000 0.805 150 A HN 0.678 nan 8.150 nan 0.000 0.449 151 G N -0.624 108.237 108.800 0.102 0.000 2.443 151 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.219 151 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.219 151 G C 0.585 175.533 174.900 0.080 0.000 1.131 151 G CA 0.169 45.311 45.100 0.070 0.000 0.775 151 G HN 0.445 nan 8.290 nan 0.000 0.547 152 E N 1.316 121.598 120.200 0.136 0.000 2.366 152 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 152 E C -2.078 174.616 176.600 0.157 0.000 1.051 152 E CA -2.148 54.328 56.400 0.128 0.000 0.884 152 E CB 1.030 30.788 29.700 0.097 0.000 1.006 152 E HN 0.142 nan 8.360 nan 0.000 0.417 153 P HA 0.170 nan 4.420 nan 0.000 0.272 153 P C -2.479 174.884 177.300 0.105 0.000 1.223 153 P CA -1.190 61.942 63.100 0.053 0.000 0.784 153 P CB -0.445 31.269 31.700 0.022 0.000 0.923 154 P HA 0.063 nan 4.420 nan 0.000 0.268 154 P C -0.358 176.858 177.300 -0.140 0.000 1.208 154 P CA 0.177 63.316 63.100 0.066 0.000 0.777 154 P CB 0.141 31.828 31.700 -0.022 0.000 0.875 155 A N 2.390 124.989 122.820 -0.368 0.000 2.444 155 A HA 0.123 4.443 4.320 -0.000 0.000 0.273 155 A C 1.112 178.334 177.584 -0.603 0.000 1.136 155 A CA -0.229 51.280 52.037 -0.880 0.000 0.799 155 A CB -0.255 17.767 19.000 -1.630 0.000 1.081 155 A HN 0.634 nan 8.150 nan 0.000 0.509 156 D N 2.116 122.326 120.400 -0.316 0.000 2.224 156 D HA -0.208 4.431 4.640 -0.000 0.000 0.205 156 D C 1.312 177.608 176.300 -0.006 0.000 0.965 156 D CA 1.442 55.393 54.000 -0.083 0.000 0.852 156 D CB -0.572 40.256 40.800 0.046 0.000 0.947 156 D HN 0.831 nan 8.370 nan 0.000 0.494 157 W N 0.905 122.227 121.300 0.038 0.000 2.467 157 W HA 0.198 4.858 4.660 0.000 0.000 0.275 157 W C 1.578 178.127 176.519 0.050 0.000 1.239 157 W CA 0.042 57.410 57.345 0.038 0.000 1.266 157 W CB -0.668 28.812 29.460 0.033 0.000 1.112 157 W HN -0.099 nan 8.180 nan 0.000 0.576 158 L N 0.792 121.795 121.223 -0.367 0.000 2.179 158 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 158 L C 2.682 179.512 176.870 -0.067 0.000 1.096 158 L CA 1.225 55.959 54.840 -0.176 0.000 0.779 158 L CB -0.667 41.231 42.059 -0.269 0.000 0.922 158 L HN 0.107 nan 8.230 nan 0.000 0.443 159 Q N -0.266 119.485 119.800 -0.082 0.000 2.311 159 Q HA -0.029 4.310 4.340 -0.000 0.000 0.203 159 Q C 2.362 178.372 176.000 0.018 0.000 0.954 159 Q CA 0.876 56.663 55.803 -0.027 0.000 0.885 159 Q CB -0.041 28.674 28.738 -0.038 0.000 0.963 159 Q HN 0.494 nan 8.270 nan 0.000 0.471 160 A N 1.566 124.411 122.820 0.042 0.000 2.024 160 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 160 A C 1.299 178.930 177.584 0.079 0.000 1.164 160 A CA 1.658 53.737 52.037 0.071 0.000 0.643 160 A CB -0.264 18.800 19.000 0.105 0.000 0.806 160 A HN 0.222 nan 8.150 nan 0.000 0.451 161 D N 0.016 120.460 120.400 0.075 0.000 2.312 161 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 161 D C 2.004 178.378 176.300 0.124 0.000 0.964 161 D CA 1.030 55.085 54.000 0.091 0.000 0.877 161 D CB -0.323 40.514 40.800 0.061 0.000 0.924 161 D HN 0.462 nan 8.370 nan 0.000 0.515 162 A N 0.917 123.789 122.820 0.086 0.000 2.076 162 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 162 A C 2.233 179.868 177.584 0.085 0.000 1.160 162 A CA 1.669 53.752 52.037 0.076 0.000 0.653 162 A CB -0.428 18.598 19.000 0.042 0.000 0.801 162 A HN 0.231 nan 8.150 nan 0.000 0.455 163 A N -1.341 121.538 122.820 0.098 0.000 2.119 163 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 163 A C 0.777 178.431 177.584 0.117 0.000 1.153 163 A CA 0.002 52.090 52.037 0.086 0.000 0.692 163 A CB -0.486 18.562 19.000 0.080 0.000 0.799 163 A HN 0.513 nan 8.150 nan 0.000 0.458 164 F N 0.187 120.145 119.950 0.013 0.000 2.506 164 F HA 0.351 4.879 4.527 0.001 0.000 0.351 164 F C 1.602 177.406 175.800 0.007 0.000 1.136 164 F CA 1.209 59.216 58.000 0.012 0.000 1.298 164 F CB 0.446 39.458 39.000 0.021 0.000 1.145 164 F HN 0.225 nan 8.300 nan 0.000 0.593 165 T N 2.759 116.704 114.554 -1.014 0.000 10.012 165 T HA -0.262 4.088 4.350 -0.000 0.000 0.364 165 T C 0.370 174.868 174.700 -0.336 0.000 1.801 165 T CA 1.625 63.242 62.100 -0.806 0.000 2.812 165 T CB -1.527 66.898 68.868 -0.738 0.000 2.543 165 T HN 0.533 nan 8.240 nan 0.000 1.030 180 A N 0.114 122.994 122.820 0.100 0.000 2.562 180 A HA 0.511 4.831 4.320 -0.000 0.000 0.305 180 A C -1.909 175.715 177.584 0.068 0.000 1.059 180 A CA -0.553 51.552 52.037 0.113 0.000 0.835 180 A CB 0.238 19.383 19.000 0.242 0.000 1.299 180 A HN 0.044 nan 8.150 nan 0.000 0.392 181 F N 2.339 122.116 119.950 -0.289 0.000 2.427 181 F HA 0.677 5.204 4.527 -0.000 0.000 0.352 181 F C -0.557 175.051 175.800 -0.320 0.000 1.100 181 F CA -0.837 56.858 58.000 -0.508 0.000 1.191 181 F CB 1.032 39.239 39.000 -1.322 0.000 1.128 181 F HN 0.343 nan 8.300 nan 0.000 0.533 182 L N 8.626 129.306 121.223 -0.904 0.000 2.433 182 L HA 0.381 4.721 4.340 -0.000 0.000 0.256 182 L C -2.222 174.035 176.870 -1.021 0.000 1.063 182 L CA -1.612 52.797 54.840 -0.719 0.000 0.922 182 L CB 0.889 42.696 42.059 -0.421 0.000 1.238 182 L HN 0.438 nan 8.230 nan 0.000 0.466 183 P HA 0.120 nan 4.420 nan 0.000 0.271 183 P C -0.056 177.051 177.300 -0.321 0.000 1.216 183 P CA -0.154 62.496 63.100 -0.751 0.000 0.771 183 P CB 1.386 32.848 31.700 -0.397 0.000 0.864 184 E N 1.068 121.150 120.200 -0.196 0.000 2.086 184 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 184 E C 0.933 177.503 176.600 -0.049 0.000 0.975 184 E CA 1.273 57.613 56.400 -0.100 0.000 0.813 184 E CB -0.286 29.371 29.700 -0.071 0.000 0.768 184 E HN 0.617 nan 8.360 nan 0.000 0.457 185 T N -2.359 112.183 114.554 -0.020 0.000 2.930 185 T HA 0.377 4.727 4.350 -0.000 0.000 0.290 185 T C 1.039 175.760 174.700 0.035 0.000 1.052 185 T CA -0.596 61.512 62.100 0.013 0.000 1.017 185 T CB 1.886 70.774 68.868 0.033 0.000 1.137 185 T HN -0.240 nan 8.240 nan 0.000 0.511 186 S N 0.664 116.400 115.700 0.059 0.000 2.419 186 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 186 S C 1.279 175.974 174.600 0.158 0.000 1.019 186 S CA 1.498 59.765 58.200 0.110 0.000 0.982 186 S CB -0.545 62.751 63.200 0.160 0.000 0.789 186 S HN 0.794 nan 8.310 nan 0.000 0.490 187 D N 1.989 122.469 120.400 0.134 0.000 2.084 187 D HA 0.051 4.691 4.640 -0.000 0.000 0.196 187 D C 2.247 178.651 176.300 0.172 0.000 0.985 187 D CA 1.268 55.356 54.000 0.147 0.000 0.826 187 D CB -0.638 40.227 40.800 0.109 0.000 0.978 187 D HN 0.345 nan 8.370 nan 0.000 0.456 188 A N 0.601 123.523 122.820 0.169 0.000 1.917 188 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 188 A C 2.116 179.924 177.584 0.373 0.000 1.182 188 A CA 1.494 53.685 52.037 0.257 0.000 0.633 188 A CB -0.844 18.301 19.000 0.243 0.000 0.819 188 A HN 0.280 nan 8.150 nan 0.000 0.448 189 L N -0.417 120.974 121.223 0.280 0.000 2.005 189 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 189 L C 2.642 179.664 176.870 0.253 0.000 1.072 189 L CA 2.421 57.417 54.840 0.261 0.000 0.744 189 L CB -0.917 41.095 42.059 -0.079 0.000 0.895 189 L HN 0.305 nan 8.230 nan 0.000 0.433 190 A N -0.827 122.129 122.820 0.226 0.000 1.978 190 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 190 A C 1.999 179.760 177.584 0.295 0.000 1.170 190 A CA 1.887 54.161 52.037 0.394 0.000 0.636 190 A CB -0.849 18.434 19.000 0.472 0.000 0.810 190 A HN 0.614 nan 8.150 nan 0.000 0.448 191 D N -1.585 118.960 120.400 0.241 0.000 2.097 191 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 191 D C 1.656 178.052 176.300 0.160 0.000 0.984 191 D CA 1.340 55.441 54.000 0.169 0.000 0.826 191 D CB -0.347 40.545 40.800 0.153 0.000 0.973 191 D HN 0.765 nan 8.370 nan 0.000 0.460 192 W N 0.611 121.922 121.300 0.019 0.000 2.407 192 W HA -0.226 4.433 4.660 -0.000 0.000 0.305 192 W C 2.218 178.808 176.519 0.118 0.000 1.196 192 W CA 0.871 58.185 57.345 -0.052 0.000 1.311 192 W CB -0.554 28.647 29.460 -0.431 0.000 1.135 192 W HN -0.071 nan 8.180 nan 0.000 0.514 193 Y N 0.595 121.034 120.300 0.232 0.000 2.421 193 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 193 Y C 2.055 177.931 175.900 -0.040 0.000 1.136 193 Y CA 1.507 59.651 58.100 0.072 0.000 1.255 193 Y CB -0.812 37.790 38.460 0.237 0.000 0.991 193 Y HN 0.056 nan 8.280 nan 0.000 0.552 194 L N 0.377 121.562 121.223 -0.064 0.000 2.027 194 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 194 L C 2.377 179.073 176.870 -0.290 0.000 1.074 194 L CA 2.197 56.937 54.840 -0.167 0.000 0.745 194 L CB -1.267 40.764 42.059 -0.046 0.000 0.898 194 L HN 0.155 nan 8.230 nan 0.000 0.433 195 A N -2.097 120.507 122.820 -0.360 0.000 2.066 195 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 195 A C 0.569 177.609 177.584 -0.905 0.000 1.157 195 A CA 0.777 52.470 52.037 -0.574 0.000 0.670 195 A CB -0.574 18.066 19.000 -0.599 0.000 0.804 195 A HN 0.633 nan 8.150 nan 0.000 0.453 196 H N -0.815 117.899 119.070 -0.594 0.000 2.423 196 H HA 0.193 4.749 4.556 0.000 0.000 0.237 196 H C -2.183 172.865 175.328 -0.465 0.000 1.391 196 H CA -1.478 54.210 56.048 -0.600 0.000 1.453 196 H CB 0.755 29.899 29.762 -1.031 0.000 1.484 196 H HN 0.325 nan 8.280 nan 0.000 0.505 197 P HA -0.089 nan 4.420 nan 0.000 0.223 197 P C 1.116 178.316 177.300 -0.166 0.000 1.151 197 P CA 0.850 63.687 63.100 -0.437 0.000 0.787 197 P CB 0.692 32.206 31.700 -0.310 0.000 0.788 198 E N -0.172 120.000 120.200 -0.046 0.000 2.476 198 E HA 0.254 4.604 4.350 -0.000 0.000 0.191 198 E C 0.406 177.092 176.600 0.143 0.000 1.064 198 E CA -0.320 56.109 56.400 0.049 0.000 0.866 198 E CB -0.591 29.118 29.700 0.014 0.000 0.952 198 E HN 0.136 nan 8.360 nan 0.000 0.492 199 A N 0.026 122.987 122.820 0.236 0.000 2.388 199 A HA 0.297 4.617 4.320 -0.000 0.000 0.257 199 A C 0.160 177.923 177.584 0.298 0.000 1.095 199 A CA -0.319 51.894 52.037 0.292 0.000 0.791 199 A CB 0.336 19.564 19.000 0.380 0.000 1.029 199 A HN 0.153 nan 8.150 nan 0.000 0.489 200 T N 3.865 118.546 114.554 0.212 0.000 2.738 200 T HA 0.367 4.717 4.350 -0.000 0.000 0.294 200 T C 0.141 174.860 174.700 0.033 0.000 0.914 200 T CA 0.121 62.312 62.100 0.152 0.000 1.052 200 T CB -0.553 68.405 68.868 0.151 0.000 0.897 200 T HN 0.402 nan 8.240 nan 0.000 0.522 201 L N 4.243 125.452 121.223 -0.023 0.000 2.380 201 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 201 L C 0.191 176.955 176.870 -0.178 0.000 1.138 201 L CA -0.361 54.388 54.840 -0.151 0.000 0.832 201 L CB 0.450 42.368 42.059 -0.234 0.000 1.124 201 L HN 0.532 nan 8.230 nan 0.000 0.454 202 I N 2.388 122.790 120.570 -0.280 0.000 2.439 202 I HA 0.339 4.509 4.170 -0.000 0.000 0.283 202 I C 0.486 176.534 176.117 -0.116 0.000 1.023 202 I CA -0.162 60.989 61.300 -0.249 0.000 1.100 202 I CB 1.851 39.598 38.000 -0.422 0.000 1.238 202 I HN 0.793 nan 8.210 nan 0.000 0.445 203 A N 4.898 127.675 122.820 -0.071 0.000 2.536 203 A HA 0.371 4.691 4.320 -0.000 0.000 0.219 203 A C 1.900 179.475 177.584 -0.014 0.000 1.926 203 A CA 1.030 53.045 52.037 -0.037 0.000 0.710 203 A CB -1.122 17.853 19.000 -0.041 0.000 1.364 203 A HN 0.710 nan 8.150 nan 0.000 0.522 204 G N -1.720 107.063 108.800 -0.029 0.000 2.494 204 G HA2 0.339 4.298 3.960 -0.000 0.000 0.216 204 G HA3 0.339 4.298 3.960 -0.000 0.000 0.216 204 G C 1.222 176.105 174.900 -0.028 0.000 1.140 204 G CA 0.836 45.919 45.100 -0.028 0.000 0.801 204 G HN 1.917 nan 8.290 nan 0.000 0.536 205 G N 0.026 108.792 108.800 -0.057 0.000 2.249 205 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 205 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 205 G C 1.115 175.946 174.900 -0.115 0.000 1.036 205 G CA 1.614 46.652 45.100 -0.102 0.000 0.824 205 G HN 1.229 nan 8.290 nan 0.000 0.504 206 T N -4.414 110.087 114.554 -0.088 0.000 3.081 206 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 206 T C 1.395 176.034 174.700 -0.102 0.000 1.113 206 T CA 1.328 63.389 62.100 -0.067 0.000 1.082 206 T CB 0.384 69.247 68.868 -0.009 0.000 0.939 206 T HN 0.164 nan 8.240 nan 0.000 0.506 207 D N 0.923 121.221 120.400 -0.170 0.000 2.369 207 D HA 0.145 4.785 4.640 -0.000 0.000 0.231 207 D C 2.260 178.174 176.300 -0.642 0.000 0.967 207 D CA 0.496 54.354 54.000 -0.238 0.000 0.905 207 D CB 0.205 40.926 40.800 -0.131 0.000 1.044 207 D HN 0.222 nan 8.370 nan 0.000 0.487 208 V N 1.976 121.394 119.914 -0.826 0.000 2.407 208 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 208 V C 2.550 178.196 176.094 -0.747 0.000 1.055 208 V CA 2.032 63.525 62.300 -1.345 0.000 1.049 208 V CB -0.603 30.725 31.823 -0.825 0.000 0.662 208 V HN 0.226 nan 8.190 nan 0.000 0.455 209 S N -0.037 115.445 115.700 -0.362 0.000 2.447 209 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 209 S C 1.809 176.368 174.600 -0.067 0.000 1.006 209 S CA 1.021 59.136 58.200 -0.141 0.000 0.957 209 S CB -0.511 62.645 63.200 -0.072 0.000 0.773 209 S HN 0.547 nan 8.310 nan 0.000 0.507 210 L N -0.698 120.463 121.223 -0.103 0.000 2.376 210 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 210 L C 2.217 179.211 176.870 0.206 0.000 1.133 210 L CA 0.456 55.320 54.840 0.041 0.000 0.816 210 L CB -0.584 41.506 42.059 0.052 0.000 0.933 210 L HN 0.399 nan 8.230 nan 0.000 0.449 211 W N -0.565 120.757 121.300 0.037 0.000 2.418 211 W HA -0.064 4.595 4.660 -0.001 0.000 0.292 211 W C 2.441 178.982 176.519 0.036 0.000 1.213 211 W CA 0.637 58.003 57.345 0.034 0.000 1.283 211 W CB -1.123 28.356 29.460 0.032 0.000 1.119 211 W HN 0.011 nan 8.180 nan 0.000 0.542 212 V N 0.872 120.932 119.914 0.244 0.000 2.446 212 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 212 V C 2.335 178.499 176.094 0.116 0.000 1.039 212 V CA 2.982 65.378 62.300 0.159 0.000 1.045 212 V CB -0.614 31.284 31.823 0.125 0.000 0.681 212 V HN 0.205 nan 8.190 nan 0.000 0.459 213 T N -2.149 112.464 114.554 0.098 0.000 2.770 213 T HA -0.073 4.277 4.350 -0.000 0.000 0.258 213 T C 1.994 176.743 174.700 0.081 0.000 1.039 213 T CA 1.150 63.297 62.100 0.078 0.000 1.143 213 T CB -0.305 68.599 68.868 0.061 0.000 0.866 213 T HN 0.377 nan 8.240 nan 0.000 0.428 214 K N 1.400 121.858 120.400 0.095 0.000 2.141 214 K HA 0.432 4.752 4.320 -0.000 0.000 0.202 214 K C 2.634 179.290 176.600 0.093 0.000 1.045 214 K CA 1.063 57.403 56.287 0.088 0.000 0.971 214 K CB -0.719 31.834 32.500 0.089 0.000 0.795 214 K HN 0.440 nan 8.250 nan 0.000 0.459 215 A N 1.178 124.072 122.820 0.124 0.000 2.167 215 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 215 A C 1.090 178.725 177.584 0.085 0.000 1.151 215 A CA 0.340 52.438 52.037 0.103 0.000 0.735 215 A CB -0.441 18.630 19.000 0.120 0.000 0.802 215 A HN 0.386 nan 8.150 nan 0.000 0.467 216 L N -1.863 119.417 121.223 0.096 0.000 4.179 216 L HA -0.245 4.095 4.340 -0.000 0.000 0.418 216 L C 0.871 177.790 176.870 0.082 0.000 1.168 216 L CA 0.258 55.147 54.840 0.082 0.000 0.972 216 L CB -1.477 40.618 42.059 0.060 0.000 2.005 216 L HN 0.547 nan 8.230 nan 0.000 0.935 217 R N 0.691 121.254 120.500 0.104 0.000 2.707 217 R HA 0.209 4.549 4.340 -0.000 0.000 0.270 217 R C 0.089 176.455 176.300 0.109 0.000 1.083 217 R CA -0.174 55.980 56.100 0.092 0.000 1.182 217 R CB 0.716 31.068 30.300 0.088 0.000 1.084 217 R HN 0.030 nan 8.270 nan 0.000 0.528 218 D N 1.959 122.413 120.400 0.090 0.000 2.375 218 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 218 D C -1.191 175.171 176.300 0.104 0.000 1.061 218 D CA -0.479 53.577 54.000 0.093 0.000 0.834 218 D CB 1.222 42.063 40.800 0.069 0.000 1.247 218 D HN 0.302 nan 8.370 nan 0.000 0.489 219 L N 5.067 126.361 121.223 0.119 0.000 2.324 219 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 219 L C -2.147 174.782 176.870 0.099 0.000 1.012 219 L CA -1.546 53.370 54.840 0.126 0.000 0.859 219 L CB 1.482 43.639 42.059 0.163 0.000 1.224 219 L HN 0.152 nan 8.230 nan 0.000 0.429 220 P HA 0.301 nan 4.420 nan 0.000 0.281 220 P C -0.749 176.610 177.300 0.097 0.000 1.264 220 P CA -0.663 62.487 63.100 0.084 0.000 0.824 220 P CB 0.768 32.509 31.700 0.069 0.000 1.092 221 E N -0.918 119.346 120.200 0.106 0.000 3.439 221 E HA -0.078 4.272 4.350 -0.000 0.000 0.149 221 E C -1.589 175.132 176.600 0.202 0.000 1.846 221 E CA 0.263 56.755 56.400 0.154 0.000 0.770 221 E CB -1.132 28.639 29.700 0.118 0.000 1.082 221 E HN 0.118 nan 8.360 nan 0.000 0.357 222 V N 1.841 121.851 119.914 0.159 0.000 2.656 222 V HA 0.893 5.013 4.120 -0.000 0.000 0.307 222 V C 0.091 176.099 176.094 -0.145 0.000 1.051 222 V CA -0.057 62.232 62.300 -0.018 0.000 0.893 222 V CB 1.940 33.684 31.823 -0.132 0.000 0.999 222 V HN 0.628 nan 8.190 nan 0.000 0.426 223 A N 4.292 126.936 122.820 -0.293 0.000 2.374 223 A HA 0.872 5.192 4.320 -0.000 0.000 0.305 223 A C -1.243 176.043 177.584 -0.497 0.000 1.053 223 A CA -0.382 51.418 52.037 -0.395 0.000 0.726 223 A CB 0.901 19.697 19.000 -0.341 0.000 1.229 223 A HN 0.639 nan 8.150 nan 0.000 0.431 224 F N 2.981 122.811 119.950 -0.201 0.000 2.334 224 F HA 0.305 4.832 4.527 -0.000 0.000 0.367 224 F C 1.111 176.813 175.800 -0.164 0.000 1.115 224 F CA -0.300 57.613 58.000 -0.146 0.000 1.116 224 F CB 1.295 40.244 39.000 -0.084 0.000 1.230 224 F HN 0.540 nan 8.300 nan 0.000 0.484 225 L N 1.352 122.560 121.223 -0.025 0.000 2.395 225 L HA -0.077 4.263 4.340 -0.000 0.000 0.218 225 L C 2.162 178.997 176.870 -0.060 0.000 1.130 225 L CA 0.561 55.354 54.840 -0.079 0.000 0.826 225 L CB -0.587 41.406 42.059 -0.110 0.000 0.941 225 L HN 0.644 nan 8.230 nan 0.000 0.451 226 S N -1.578 114.092 115.700 -0.050 0.000 2.571 226 S HA -0.157 4.312 4.470 -0.000 0.000 0.245 226 S C 1.313 175.699 174.600 -0.356 0.000 0.976 226 S CA 0.758 58.846 58.200 -0.187 0.000 0.954 226 S CB -0.606 62.461 63.200 -0.221 0.000 0.756 226 S HN 0.517 nan 8.310 nan 0.000 0.535 227 H N -1.044 117.968 119.070 -0.096 0.000 2.672 227 H HA 0.320 4.876 4.556 -0.001 0.000 0.277 227 H C -0.450 174.811 175.328 -0.112 0.000 1.074 227 H CA -0.567 55.413 56.048 -0.114 0.000 1.173 227 H CB 0.098 29.773 29.762 -0.145 0.000 1.558 227 H HN 0.373 nan 8.280 nan 0.000 0.539 228 C N 2.850 122.132 119.300 -0.031 0.000 2.192 228 C HA 0.123 4.583 4.460 -0.000 0.000 0.337 228 C C 1.897 176.866 174.990 -0.035 0.000 1.103 228 C CA -0.426 58.568 59.018 -0.040 0.000 1.581 228 C CB -0.376 27.333 27.740 -0.052 0.000 2.070 228 C HN 0.478 nan 8.230 nan 0.000 0.485 229 K N 1.798 122.182 120.400 -0.028 0.000 2.032 229 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 229 K C 1.593 178.177 176.600 -0.026 0.000 1.048 229 K CA 1.864 58.132 56.287 -0.030 0.000 0.927 229 K CB -0.031 32.454 32.500 -0.025 0.000 0.712 229 K HN 0.770 nan 8.250 nan 0.000 0.441 230 D N 0.952 121.344 120.400 -0.013 0.000 2.312 230 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 230 D C 1.738 178.040 176.300 0.002 0.000 0.964 230 D CA 0.611 54.608 54.000 -0.005 0.000 0.877 230 D CB -0.334 40.470 40.800 0.008 0.000 0.924 230 D HN 0.158 nan 8.370 nan 0.000 0.515 231 L N -0.353 120.872 121.223 0.003 0.000 2.341 231 L HA 0.178 4.518 4.340 -0.000 0.000 0.214 231 L C 1.156 178.020 176.870 -0.009 0.000 1.115 231 L CA 0.612 55.462 54.840 0.018 0.000 0.820 231 L CB 0.018 42.090 42.059 0.021 0.000 0.944 231 L HN 0.063 nan 8.230 nan 0.000 0.452 232 A N -0.072 122.729 122.820 -0.032 0.000 3.213 232 A HA 0.358 4.678 4.320 -0.000 0.000 0.308 232 A C -0.292 177.253 177.584 -0.065 0.000 1.177 232 A CA -0.445 51.561 52.037 -0.052 0.000 1.010 232 A CB -0.013 18.950 19.000 -0.062 0.000 1.092 232 A HN 0.287 nan 8.150 nan 0.000 0.583 233 Q N -0.075 119.685 119.800 -0.067 0.000 2.345 233 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 233 Q C -1.207 174.718 176.000 -0.126 0.000 1.054 233 Q CA -0.596 55.157 55.803 -0.084 0.000 0.835 233 Q CB 2.577 31.280 28.738 -0.059 0.000 1.339 233 Q HN 0.511 nan 8.270 nan 0.000 0.447 234 I N 2.349 122.811 120.570 -0.179 0.000 2.307 234 I HA 0.364 4.533 4.170 -0.000 0.000 0.289 234 I C -0.024 175.980 176.117 -0.188 0.000 1.021 234 I CA -0.236 60.890 61.300 -0.290 0.000 1.224 234 I CB 0.690 38.344 38.000 -0.576 0.000 1.376 234 I HN 0.255 nan 8.210 nan 0.000 0.470 235 R N 4.426 124.863 120.500 -0.105 0.000 2.803 235 R HA 0.483 4.823 4.340 -0.000 0.000 0.276 235 R C -0.729 175.606 176.300 0.058 0.000 0.978 235 R CA -0.961 55.125 56.100 -0.024 0.000 0.939 235 R CB 2.428 32.715 30.300 -0.021 0.000 1.179 235 R HN 0.506 nan 8.270 nan 0.000 0.472 236 E N 1.095 121.340 120.200 0.075 0.000 2.109 236 E HA 0.135 4.485 4.350 -0.000 0.000 0.278 236 E C -0.915 175.675 176.600 -0.017 0.000 0.954 236 E CA -0.127 56.317 56.400 0.074 0.000 0.779 236 E CB 1.586 31.351 29.700 0.108 0.000 1.093 236 E HN 0.299 nan 8.360 nan 0.000 0.401 237 T N 3.459 117.970 114.554 -0.071 0.000 2.927 237 T HA 0.280 4.629 4.350 -0.000 0.000 0.281 237 T C -1.674 172.969 174.700 -0.095 0.000 0.998 237 T CA -2.158 59.901 62.100 -0.068 0.000 1.019 237 T CB 0.993 69.827 68.868 -0.056 0.000 1.061 237 T HN 0.355 nan 8.240 nan 0.000 0.518 238 P HA -0.031 nan 4.420 nan 0.000 0.222 238 P C -0.323 176.929 177.300 -0.080 0.000 1.142 238 P CA 1.157 64.219 63.100 -0.063 0.000 0.788 238 P CB -0.119 31.556 31.700 -0.042 0.000 0.767 239 D N -2.421 117.922 120.400 -0.096 0.000 3.220 239 D HA 0.493 5.133 4.640 -0.000 0.000 0.309 239 D C 0.496 176.728 176.300 -0.114 0.000 1.276 239 D CA -0.471 53.474 54.000 -0.092 0.000 0.736 239 D CB 0.426 41.194 40.800 -0.054 0.000 1.304 239 D HN 0.188 nan 8.370 nan 0.000 0.582 240 G N -0.389 108.275 108.800 -0.226 0.000 2.270 240 G HA2 0.159 4.119 3.960 -0.000 0.000 0.268 240 G HA3 0.159 4.119 3.960 -0.000 0.000 0.268 240 G C -1.868 172.753 174.900 -0.465 0.000 1.312 240 G CA -1.156 43.776 45.100 -0.279 0.000 1.050 240 G HN 0.123 nan 8.290 nan 0.000 0.474 241 Y N 0.057 120.402 120.300 0.074 0.000 2.406 241 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 241 Y C 0.774 176.652 175.900 -0.037 0.000 0.975 241 Y CA -0.107 58.008 58.100 0.024 0.000 1.056 241 Y CB 2.624 41.132 38.460 0.080 0.000 1.210 241 Y HN 0.918 nan 8.280 nan 0.000 0.448 242 G N 4.242 113.086 108.800 0.074 0.000 2.696 242 G HA2 0.488 4.447 3.960 -0.000 0.000 0.329 242 G HA3 0.488 4.447 3.960 -0.000 0.000 0.329 242 G C -0.613 174.262 174.900 -0.042 0.000 0.973 242 G CA -0.351 44.751 45.100 0.004 0.000 1.257 242 G HN 0.590 nan 8.290 nan 0.000 0.456 243 I N 2.696 123.234 120.570 -0.053 0.000 2.337 243 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 243 I C 1.340 177.413 176.117 -0.072 0.000 1.046 243 I CA -0.276 60.964 61.300 -0.100 0.000 1.324 243 I CB 1.242 39.181 38.000 -0.102 0.000 1.409 243 I HN 0.398 nan 8.210 nan 0.000 0.494 244 G N 3.904 112.661 108.800 -0.072 0.000 2.594 244 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 244 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 244 G C 0.985 175.862 174.900 -0.037 0.000 1.229 244 G CA -0.015 45.060 45.100 -0.042 0.000 0.843 244 G HN 0.823 nan 8.290 nan 0.000 0.578 245 A N 0.760 123.575 122.820 -0.009 0.000 2.070 245 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 245 A C 2.380 179.955 177.584 -0.014 0.000 1.159 245 A CA 1.945 53.981 52.037 -0.002 0.000 0.656 245 A CB -0.334 18.694 19.000 0.046 0.000 0.800 245 A HN 1.010 nan 8.150 nan 0.000 0.453 246 G N -0.994 107.793 108.800 -0.022 0.000 2.880 246 G HA2 0.293 4.253 3.960 -0.000 0.000 0.209 246 G HA3 0.293 4.253 3.960 -0.000 0.000 0.209 246 G C 0.423 175.287 174.900 -0.060 0.000 1.157 246 G CA 0.236 45.312 45.100 -0.041 0.000 0.779 246 G HN 0.226 nan 8.290 nan 0.000 0.539 247 V N 2.860 122.735 119.914 -0.066 0.000 2.493 247 V HA 0.166 4.286 4.120 -0.000 0.000 0.292 247 V C 1.221 177.264 176.094 -0.085 0.000 1.016 247 V CA 0.089 62.340 62.300 -0.081 0.000 1.097 247 V CB 0.091 31.856 31.823 -0.097 0.000 0.947 247 V HN 0.433 nan 8.190 nan 0.000 0.479 248 T N 3.813 118.316 114.554 -0.085 0.000 2.898 248 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 248 T C 1.284 175.912 174.700 -0.119 0.000 1.049 248 T CA -0.706 61.340 62.100 -0.090 0.000 1.095 248 T CB 0.735 69.558 68.868 -0.074 0.000 0.976 248 T HN 0.304 nan 8.240 nan 0.000 0.539 249 I N 1.372 121.839 120.570 -0.172 0.000 2.454 249 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 249 I C 2.789 178.806 176.117 -0.167 0.000 1.156 249 I CA 1.466 62.600 61.300 -0.276 0.000 1.433 249 I CB -2.086 35.563 38.000 -0.584 0.000 1.082 249 I HN 0.901 nan 8.210 nan 0.000 0.432 250 A N 0.781 123.542 122.820 -0.098 0.000 1.929 250 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 250 A C 2.574 180.130 177.584 -0.047 0.000 1.176 250 A CA 1.519 53.522 52.037 -0.056 0.000 0.628 250 A CB -0.507 18.471 19.000 -0.037 0.000 0.816 250 A HN 0.386 nan 8.150 nan 0.000 0.444 251 A N -0.429 122.360 122.820 -0.053 0.000 1.897 251 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 251 A C 2.104 179.684 177.584 -0.006 0.000 1.181 251 A CA 1.563 53.579 52.037 -0.035 0.000 0.620 251 A CB -0.601 18.366 19.000 -0.054 0.000 0.821 251 A HN 0.611 nan 8.150 nan 0.000 0.443 252 L N 0.020 121.223 121.223 -0.032 0.000 1.994 252 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 252 L C 2.468 179.364 176.870 0.043 0.000 1.071 252 L CA 2.445 57.292 54.840 0.011 0.000 0.745 252 L CB -0.634 41.389 42.059 -0.061 0.000 0.892 252 L HN 0.453 nan 8.230 nan 0.000 0.431 253 R N -0.632 119.853 120.500 -0.026 0.000 2.091 253 R HA -0.196 4.143 4.340 -0.000 0.000 0.238 253 R C 2.094 178.380 176.300 -0.022 0.000 1.136 253 R CA 1.490 57.572 56.100 -0.031 0.000 0.959 253 R CB -0.402 29.872 30.300 -0.043 0.000 0.856 253 R HN 0.554 nan 8.270 nan 0.000 0.437 254 A N 0.584 123.401 122.820 -0.004 0.000 1.877 254 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 254 A C 1.970 179.557 177.584 0.006 0.000 1.186 254 A CA 1.380 53.414 52.037 -0.005 0.000 0.620 254 A CB -0.823 18.179 19.000 0.003 0.000 0.822 254 A HN 0.547 nan 8.150 nan 0.000 0.443 255 F N 1.207 121.101 119.950 -0.093 0.000 2.134 255 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 255 F C 2.300 178.030 175.800 -0.118 0.000 1.097 255 F CA 1.341 59.269 58.000 -0.120 0.000 1.264 255 F CB -0.473 38.435 39.000 -0.152 0.000 1.001 255 F HN 0.205 nan 8.300 nan 0.000 0.479 256 A N -0.292 122.332 122.820 -0.327 0.000 2.172 256 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 256 A C 1.945 179.369 177.584 -0.266 0.000 1.154 256 A CA 1.289 53.108 52.037 -0.363 0.000 0.701 256 A CB -0.941 18.009 19.000 -0.084 0.000 0.789 256 A HN 0.528 nan 8.150 nan 0.000 0.465 257 E N -0.132 119.940 120.200 -0.213 0.000 2.219 257 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 257 E C 1.850 178.344 176.600 -0.177 0.000 0.998 257 E CA 1.421 57.731 56.400 -0.151 0.000 0.818 257 E CB -0.277 29.356 29.700 -0.110 0.000 0.741 257 E HN 0.564 nan 8.360 nan 0.000 0.477 258 G N 0.313 108.953 108.800 -0.266 0.000 2.610 258 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 258 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 258 G C -0.757 173.982 174.900 -0.268 0.000 1.243 258 G CA 0.416 45.370 45.100 -0.244 0.000 0.847 258 G HN 0.274 nan 8.290 nan 0.000 0.560 259 P HA -0.004 nan 4.420 nan 0.000 0.222 259 P C -0.112 176.841 177.300 -0.579 0.000 1.153 259 P CA 1.006 63.859 63.100 -0.412 0.000 0.798 259 P CB 0.193 31.659 31.700 -0.390 0.000 0.796 260 H N -0.638 118.306 119.070 -0.209 0.000 2.379 260 H HA 0.210 4.765 4.556 -0.000 0.000 0.229 260 H C -1.737 173.521 175.328 -0.116 0.000 1.423 260 H CA -1.413 54.561 56.048 -0.124 0.000 1.375 260 H CB 1.103 30.808 29.762 -0.095 0.000 1.592 260 H HN 0.147 nan 8.280 nan 0.000 0.507 261 P HA -0.143 nan 4.420 nan 0.000 0.219 261 P C 1.540 178.830 177.300 -0.018 0.000 1.146 261 P CA 1.057 64.130 63.100 -0.045 0.000 0.808 261 P CB 0.384 32.051 31.700 -0.056 0.000 0.779 262 A N 0.141 122.961 122.820 0.000 0.000 1.877 262 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 262 A C 2.259 179.838 177.584 -0.009 0.000 1.186 262 A CA 1.689 53.722 52.037 -0.008 0.000 0.620 262 A CB -1.644 17.354 19.000 -0.003 0.000 0.822 262 A HN 0.202 nan 8.150 nan 0.000 0.443 263 L N -0.257 120.974 121.223 0.012 0.000 2.017 263 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 263 L C 2.692 179.555 176.870 -0.011 0.000 1.073 263 L CA 2.282 57.118 54.840 -0.007 0.000 0.745 263 L CB -0.781 41.265 42.059 -0.022 0.000 0.894 263 L HN 0.340 nan 8.230 nan 0.000 0.432 264 A N -0.419 122.391 122.820 -0.016 0.000 1.908 264 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 264 A C 2.342 179.918 177.584 -0.012 0.000 1.181 264 A CA 1.723 53.744 52.037 -0.026 0.000 0.627 264 A CB -1.682 17.290 19.000 -0.048 0.000 0.818 264 A HN 0.562 nan 8.150 nan 0.000 0.445 265 G N -0.233 108.561 108.800 -0.009 0.000 2.446 265 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 265 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 265 G C 1.526 176.441 174.900 0.024 0.000 1.168 265 G CA 1.236 46.337 45.100 0.002 0.000 0.771 265 G HN 0.531 nan 8.290 nan 0.000 0.551 266 L N 0.399 121.637 121.223 0.025 0.000 2.017 266 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 266 L C 2.626 179.553 176.870 0.094 0.000 1.073 266 L CA 1.370 56.243 54.840 0.055 0.000 0.745 266 L CB -0.348 41.734 42.059 0.038 0.000 0.894 266 L HN 0.190 nan 8.230 nan 0.000 0.432 267 L N -0.501 120.764 121.223 0.070 0.000 2.362 267 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 267 L C 2.677 179.613 176.870 0.111 0.000 1.134 267 L CA 0.801 55.695 54.840 0.090 0.000 0.807 267 L CB -0.607 41.435 42.059 -0.030 0.000 0.927 267 L HN 0.358 nan 8.230 nan 0.000 0.447 268 R N 0.898 121.441 120.500 0.072 0.000 2.096 268 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 268 R C 1.658 178.014 176.300 0.093 0.000 1.127 268 R CA 1.229 57.366 56.100 0.062 0.000 0.968 268 R CB 0.059 30.377 30.300 0.030 0.000 0.861 268 R HN 0.293 nan 8.270 nan 0.000 0.440 269 R N -0.397 120.171 120.500 0.114 0.000 2.480 269 R HA 0.066 4.406 4.340 -0.000 0.000 0.277 269 R C -0.608 175.775 176.300 0.138 0.000 1.008 269 R CA -0.325 55.846 56.100 0.118 0.000 1.090 269 R CB 0.118 30.491 30.300 0.122 0.000 1.234 269 R HN 0.054 nan 8.270 nan 0.000 0.549 270 F N 1.384 121.349 119.950 0.024 0.000 2.404 270 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 270 F C 0.956 176.765 175.800 0.015 0.000 1.120 270 F CA -0.086 57.925 58.000 0.020 0.000 1.144 270 F CB 0.433 39.441 39.000 0.013 0.000 1.133 270 F HN 0.253 nan 8.300 nan 0.000 0.495 271 A N 3.482 126.123 122.820 -0.298 0.000 5.476 271 A HA -0.249 4.071 4.320 -0.000 0.000 0.327 271 A C 0.358 177.946 177.584 0.008 0.000 1.778 271 A CA 1.488 53.433 52.037 -0.154 0.000 0.721 271 A CB -2.114 16.813 19.000 -0.122 0.000 1.388 271 A HN 1.666 nan 8.150 nan 0.000 0.397 272 S N -1.650 114.075 115.700 0.042 0.000 2.634 272 S HA 0.610 5.080 4.470 -0.000 0.000 0.296 272 S C 0.333 174.963 174.600 0.050 0.000 1.104 272 S CA 0.643 58.863 58.200 0.033 0.000 0.920 272 S CB 1.892 65.093 63.200 0.001 0.000 1.111 272 S HN 1.262 nan 8.310 nan 0.000 0.493 273 E N 0.844 121.059 120.200 0.024 0.000 2.130 273 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 273 E C 1.730 178.336 176.600 0.009 0.000 0.998 273 E CA 2.076 58.486 56.400 0.016 0.000 0.806 273 E CB -0.429 29.270 29.700 -0.002 0.000 0.738 273 E HN 0.720 nan 8.360 nan 0.000 0.459 274 Q N -0.930 118.868 119.800 -0.003 0.000 2.172 274 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 274 Q C 2.218 178.220 176.000 0.004 0.000 0.964 274 Q CA 1.270 57.066 55.803 -0.011 0.000 0.855 274 Q CB 0.054 28.775 28.738 -0.028 0.000 0.918 274 Q HN 0.184 nan 8.270 nan 0.000 0.444 275 V N 0.316 120.247 119.914 0.028 0.000 2.407 275 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 275 V C 2.072 178.221 176.094 0.090 0.000 1.041 275 V CA 1.507 63.841 62.300 0.056 0.000 1.040 275 V CB -0.374 31.490 31.823 0.068 0.000 0.671 275 V HN 0.257 nan 8.190 nan 0.000 0.455 276 R N -0.202 120.366 120.500 0.112 0.000 2.127 276 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 276 R C 2.327 178.632 176.300 0.007 0.000 1.134 276 R CA 1.155 57.304 56.100 0.082 0.000 0.975 276 R CB -0.201 30.147 30.300 0.079 0.000 0.865 276 R HN 0.495 nan 8.270 nan 0.000 0.447 277 Q N -0.291 119.509 119.800 0.001 0.000 2.369 277 Q HA -0.072 4.267 4.340 -0.000 0.000 0.206 277 Q C 1.944 177.923 176.000 -0.036 0.000 0.963 277 Q CA 1.328 57.117 55.803 -0.023 0.000 0.894 277 Q CB 0.513 29.236 28.738 -0.025 0.000 0.965 277 Q HN 0.403 nan 8.270 nan 0.000 0.475 278 V N -4.435 115.464 119.914 -0.025 0.000 3.473 278 V HA 0.460 4.580 4.120 -0.000 0.000 0.253 278 V C 0.902 176.979 176.094 -0.028 0.000 1.340 278 V CA 0.180 62.456 62.300 -0.039 0.000 1.103 278 V CB -0.266 31.531 31.823 -0.043 0.000 0.881 278 V HN 0.003 nan 8.190 nan 0.000 0.451 279 A N 2.751 125.574 122.820 0.005 0.000 2.450 279 A HA 0.575 4.895 4.320 -0.000 0.000 0.255 279 A C 0.682 178.254 177.584 -0.021 0.000 1.096 279 A CA 0.728 52.782 52.037 0.029 0.000 0.778 279 A CB -0.300 18.782 19.000 0.136 0.000 1.031 279 A HN 0.805 nan 8.150 nan 0.000 0.494 280 T N 0.311 114.853 114.554 -0.020 0.000 2.934 280 T HA 0.473 4.823 4.350 -0.000 0.000 0.283 280 T C 1.092 175.765 174.700 -0.045 0.000 1.005 280 T CA -0.439 61.634 62.100 -0.045 0.000 1.041 280 T CB 1.024 69.871 68.868 -0.034 0.000 1.042 280 T HN 0.524 nan 8.240 nan 0.000 0.505 281 I N 0.746 121.275 120.570 -0.067 0.000 2.716 281 I HA 0.148 4.318 4.170 -0.000 0.000 0.259 281 I C 2.263 178.379 176.117 -0.001 0.000 1.172 281 I CA 1.023 62.289 61.300 -0.056 0.000 1.478 281 I CB -0.637 37.314 38.000 -0.082 0.000 1.104 281 I HN 0.920 nan 8.210 nan 0.000 0.439 282 G N 0.237 109.034 108.800 -0.004 0.000 2.404 282 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.215 282 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.215 282 G C 1.606 176.537 174.900 0.052 0.000 1.174 282 G CA 0.650 45.758 45.100 0.013 0.000 0.780 282 G HN 0.498 nan 8.290 nan 0.000 0.537 283 G N 0.522 109.351 108.800 0.049 0.000 2.442 283 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 283 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 283 G C 1.662 176.635 174.900 0.123 0.000 1.141 283 G CA 1.117 46.260 45.100 0.071 0.000 0.763 283 G HN 0.492 nan 8.290 nan 0.000 0.554 284 N N 0.361 119.139 118.700 0.129 0.000 2.120 284 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 284 N C 2.287 177.942 175.510 0.242 0.000 1.024 284 N CA 1.009 54.173 53.050 0.190 0.000 0.852 284 N CB -0.104 38.494 38.487 0.186 0.000 1.003 284 N HN 0.360 nan 8.380 nan 0.000 0.424 285 I N 1.031 121.740 120.570 0.230 0.000 2.286 285 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 285 I C 2.406 178.782 176.117 0.432 0.000 1.104 285 I CA 0.772 62.284 61.300 0.354 0.000 1.397 285 I CB -0.186 37.916 38.000 0.170 0.000 1.072 285 I HN 0.106 nan 8.210 nan 0.000 0.417 286 A N 0.444 123.434 122.820 0.284 0.000 2.067 286 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 286 A C 1.999 179.774 177.584 0.317 0.000 1.158 286 A CA 1.764 53.993 52.037 0.321 0.000 0.661 286 A CB -0.702 18.423 19.000 0.208 0.000 0.801 286 A HN 0.423 nan 8.150 nan 0.000 0.452 287 N N -0.184 118.686 118.700 0.284 0.000 2.188 287 N HA -0.003 4.736 4.740 -0.000 0.000 0.184 287 N C 1.221 176.896 175.510 0.274 0.000 1.018 287 N CA 1.660 54.867 53.050 0.261 0.000 0.858 287 N CB -0.328 38.291 38.487 0.219 0.000 0.989 287 N HN 0.637 nan 8.380 nan 0.000 0.426 288 G N -0.415 108.608 108.800 0.372 0.000 2.221 288 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 288 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 288 G C -0.091 174.941 174.900 0.219 0.000 1.041 288 G CA 0.738 46.085 45.100 0.411 0.000 0.807 288 G HN 0.585 nan 8.290 nan 0.000 0.502 289 S N 0.526 116.332 115.700 0.176 0.000 2.523 289 S HA 0.552 5.022 4.470 -0.000 0.000 0.275 289 S C 0.227 174.870 174.600 0.072 0.000 1.281 289 S CA -0.720 57.570 58.200 0.149 0.000 1.050 289 S CB 1.241 64.525 63.200 0.141 0.000 0.937 289 S HN 0.160 nan 8.310 nan 0.000 0.492 290 P HA -0.087 nan 4.420 nan 0.000 0.220 290 P C 1.098 178.397 177.300 -0.003 0.000 1.148 290 P CA 1.104 64.220 63.100 0.026 0.000 0.803 290 P CB -0.278 31.454 31.700 0.054 0.000 0.782 291 I N -3.325 117.258 120.570 0.021 0.000 3.684 291 I HA 0.258 4.428 4.170 -0.000 0.000 0.304 291 I C 1.206 177.327 176.117 0.008 0.000 1.278 291 I CA -0.243 61.060 61.300 0.005 0.000 1.272 291 I CB -1.087 36.916 38.000 0.004 0.000 1.029 291 I HN -0.263 nan 8.210 nan 0.000 0.458 292 G N 1.453 110.268 108.800 0.025 0.000 2.353 292 G HA2 0.019 3.979 3.960 -0.000 0.000 0.239 292 G HA3 0.019 3.979 3.960 -0.000 0.000 0.239 292 G C 0.133 175.078 174.900 0.075 0.000 1.295 292 G CA -0.149 44.990 45.100 0.064 0.000 0.884 292 G HN 0.241 nan 8.290 nan 0.000 0.537 293 D N 1.898 122.390 120.400 0.154 0.000 2.346 293 D HA -0.015 4.624 4.640 -0.000 0.000 0.206 293 D C 2.387 178.792 176.300 0.175 0.000 1.001 293 D CA 0.882 54.983 54.000 0.168 0.000 0.871 293 D CB 0.091 41.023 40.800 0.221 0.000 0.943 293 D HN 0.503 nan 8.370 nan 0.000 0.518 294 G N 2.311 111.237 108.800 0.211 0.000 2.453 294 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 294 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 294 G C -0.703 174.246 174.900 0.083 0.000 1.201 294 G CA 0.517 45.685 45.100 0.113 0.000 0.784 294 G HN 0.256 nan 8.290 nan 0.000 0.545 295 P HA -0.067 nan 4.420 nan 0.000 0.214 295 P C -1.290 176.036 177.300 0.044 0.000 1.163 295 P CA 2.037 65.193 63.100 0.093 0.000 0.889 295 P CB -0.824 30.843 31.700 -0.057 0.000 0.790 296 P HA -0.146 nan 4.420 nan 0.000 0.216 296 P C 1.434 178.715 177.300 -0.031 0.000 1.150 296 P CA 1.955 65.041 63.100 -0.023 0.000 0.837 296 P CB -0.663 31.009 31.700 -0.046 0.000 0.786 297 A N -0.411 122.398 122.820 -0.018 0.000 1.877 297 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 297 A C 2.219 179.788 177.584 -0.025 0.000 1.186 297 A CA 1.532 53.551 52.037 -0.031 0.000 0.620 297 A CB -1.623 17.367 19.000 -0.017 0.000 0.822 297 A HN 0.116 nan 8.150 nan 0.000 0.443 298 L N -0.857 120.365 121.223 -0.001 0.000 2.072 298 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 298 L C 2.453 179.337 176.870 0.023 0.000 1.079 298 L CA 0.959 55.800 54.840 0.001 0.000 0.752 298 L CB -0.585 41.486 42.059 0.021 0.000 0.906 298 L HN 0.320 nan 8.230 nan 0.000 0.436 299 I N 0.505 121.105 120.570 0.051 0.000 2.264 299 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 299 I C 2.793 178.926 176.117 0.027 0.000 1.111 299 I CA 1.268 62.607 61.300 0.065 0.000 1.382 299 I CB -0.396 37.663 38.000 0.098 0.000 1.060 299 I HN 0.207 nan 8.210 nan 0.000 0.418 300 A N 1.167 123.982 122.820 -0.008 0.000 1.969 300 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 300 A C 2.252 179.827 177.584 -0.015 0.000 1.169 300 A CA 1.726 53.743 52.037 -0.034 0.000 0.635 300 A CB -0.587 18.363 19.000 -0.085 0.000 0.810 300 A HN 0.603 nan 8.150 nan 0.000 0.445 301 M N -2.814 116.784 119.600 -0.003 0.000 2.495 301 M HA 0.461 4.941 4.480 -0.000 0.000 0.237 301 M C 0.994 177.310 176.300 0.026 0.000 1.131 301 M CA 0.722 56.034 55.300 0.019 0.000 1.032 301 M CB 0.107 32.724 32.600 0.027 0.000 1.513 301 M HN 0.618 nan 8.290 nan 0.000 0.488 302 G N 1.364 110.178 108.800 0.022 0.000 2.212 302 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.255 302 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.255 302 G C 0.117 175.033 174.900 0.026 0.000 1.062 302 G CA 0.001 45.118 45.100 0.028 0.000 0.815 302 G HN 1.007 nan 8.290 nan 0.000 0.497 303 A N -0.138 122.694 122.820 0.021 0.000 2.425 303 A HA 0.747 5.066 4.320 -0.000 0.000 0.242 303 A C 1.001 178.594 177.584 0.014 0.000 1.077 303 A CA 0.937 52.982 52.037 0.013 0.000 0.781 303 A CB 0.477 19.478 19.000 0.002 0.000 1.020 303 A HN 2.098 nan 8.150 nan 0.000 0.494 304 S N 1.019 116.719 115.700 -0.001 0.000 2.578 304 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 304 S C -0.680 173.893 174.600 -0.045 0.000 1.091 304 S CA -0.685 57.506 58.200 -0.015 0.000 1.032 304 S CB 1.244 64.435 63.200 -0.015 0.000 1.064 304 S HN 1.153 nan 8.310 nan 0.000 0.508 305 L N 1.800 122.977 121.223 -0.076 0.000 2.329 305 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 305 L C -0.581 176.201 176.870 -0.147 0.000 1.014 305 L CA 0.116 54.870 54.840 -0.145 0.000 0.814 305 L CB 2.118 44.027 42.059 -0.250 0.000 1.257 305 L HN 0.887 nan 8.230 nan 0.000 0.424 306 T N 5.888 120.346 114.554 -0.160 0.000 2.786 306 T HA 0.595 4.944 4.350 -0.000 0.000 0.283 306 T C -0.390 174.182 174.700 -0.214 0.000 0.992 306 T CA -0.305 61.703 62.100 -0.153 0.000 0.954 306 T CB 0.686 69.485 68.868 -0.114 0.000 0.934 306 T HN 0.416 nan 8.240 nan 0.000 0.440 307 L N 2.788 123.882 121.223 -0.215 0.000 2.322 307 L HA 0.749 5.088 4.340 -0.000 0.000 0.269 307 L C 0.212 176.898 176.870 -0.307 0.000 1.012 307 L CA -1.153 53.524 54.840 -0.271 0.000 0.815 307 L CB 1.750 43.702 42.059 -0.178 0.000 1.295 307 L HN 0.393 nan 8.230 nan 0.000 0.438 308 R N 1.441 121.640 120.500 -0.501 0.000 2.564 308 R HA 0.419 4.759 4.340 -0.000 0.000 0.284 308 R C -1.283 174.828 176.300 -0.315 0.000 1.031 308 R CA -0.729 55.092 56.100 -0.464 0.000 0.904 308 R CB 1.789 31.713 30.300 -0.628 0.000 1.199 308 R HN 0.583 nan 8.270 nan 0.000 0.443 309 R N 3.393 123.845 120.500 -0.081 0.000 2.352 309 R HA 0.285 4.625 4.340 -0.000 0.000 0.304 309 R C 0.104 176.449 176.300 0.074 0.000 1.104 309 R CA 0.776 56.904 56.100 0.045 0.000 0.991 309 R CB 1.174 31.482 30.300 0.013 0.000 1.140 309 R HN 1.000 nan 8.270 nan 0.000 0.540 310 G N 3.185 112.085 108.800 0.167 0.000 2.889 310 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.308 310 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.308 310 G C 0.522 175.489 174.900 0.112 0.000 1.248 310 G CA 0.506 45.689 45.100 0.139 0.000 0.982 310 G HN 0.592 nan 8.290 nan 0.000 0.571 311 Q N 0.858 120.694 119.800 0.061 0.000 2.217 311 Q HA 0.203 4.543 4.340 -0.000 0.000 0.217 311 Q C 0.158 176.167 176.000 0.014 0.000 0.844 311 Q CA -0.164 55.664 55.803 0.042 0.000 0.957 311 Q CB 0.631 29.390 28.738 0.035 0.000 1.127 311 Q HN 0.636 nan 8.270 nan 0.000 0.503 312 E N 1.411 121.613 120.200 0.004 0.000 2.390 312 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 312 E C -0.329 176.245 176.600 -0.043 0.000 1.076 312 E CA 0.126 56.516 56.400 -0.017 0.000 0.905 312 E CB 0.972 30.661 29.700 -0.018 0.000 0.984 312 E HN 0.013 nan 8.360 nan 0.000 0.427 313 R N 1.828 122.298 120.500 -0.049 0.000 2.810 313 R HA 0.198 4.538 4.340 -0.000 0.000 0.280 313 R C -0.637 175.624 176.300 -0.065 0.000 1.517 313 R CA -0.307 55.748 56.100 -0.073 0.000 1.063 313 R CB 0.747 31.010 30.300 -0.061 0.000 1.275 313 R HN 0.392 nan 8.270 nan 0.000 0.464 314 R N 1.773 122.228 120.500 -0.075 0.000 2.577 314 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 314 R C -0.285 175.974 176.300 -0.067 0.000 1.084 314 R CA -0.407 55.659 56.100 -0.057 0.000 1.163 314 R CB 1.140 31.414 30.300 -0.044 0.000 1.100 314 R HN 0.370 nan 8.270 nan 0.000 0.547 315 R N 1.935 122.406 120.500 -0.049 0.000 2.584 315 R HA 0.424 4.764 4.340 -0.000 0.000 0.276 315 R C -1.449 174.832 176.300 -0.032 0.000 1.046 315 R CA -0.510 55.560 56.100 -0.050 0.000 0.906 315 R CB 1.541 31.816 30.300 -0.042 0.000 1.215 315 R HN 0.731 nan 8.270 nan 0.000 0.449 316 M N 1.584 121.164 119.600 -0.033 0.000 2.643 316 M HA 0.519 4.999 4.480 -0.000 0.000 0.276 316 M C -2.993 173.304 176.300 -0.005 0.000 1.200 316 M CA -2.171 53.124 55.300 -0.009 0.000 0.863 316 M CB 2.494 35.100 32.600 0.009 0.000 1.711 316 M HN 0.216 nan 8.290 nan 0.000 0.492 317 P HA 0.089 nan 4.420 nan 0.000 0.268 317 P C 0.613 177.947 177.300 0.057 0.000 1.204 317 P CA -0.353 62.768 63.100 0.034 0.000 0.768 317 P CB 0.517 32.243 31.700 0.045 0.000 0.842 318 L N 4.661 125.924 121.223 0.067 0.000 2.081 318 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 318 L C 2.051 179.057 176.870 0.226 0.000 1.080 318 L CA 1.944 56.846 54.840 0.104 0.000 0.754 318 L CB -1.083 41.058 42.059 0.137 0.000 0.893 318 L HN 0.456 nan 8.230 nan 0.000 0.433 319 E N -1.372 118.982 120.200 0.256 0.000 2.204 319 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 319 E C 1.166 177.938 176.600 0.287 0.000 0.990 319 E CA 1.512 58.121 56.400 0.349 0.000 0.821 319 E CB -0.669 29.171 29.700 0.233 0.000 0.750 319 E HN 0.531 nan 8.360 nan 0.000 0.477 320 D N 0.090 120.591 120.400 0.169 0.000 2.347 320 D HA -0.036 4.604 4.640 -0.000 0.000 0.215 320 D C 1.315 177.667 176.300 0.087 0.000 0.976 320 D CA 0.297 54.366 54.000 0.115 0.000 0.884 320 D CB -0.439 40.408 40.800 0.079 0.000 0.915 320 D HN 0.202 nan 8.370 nan 0.000 0.526 321 F N 0.544 120.393 119.950 -0.167 0.000 2.259 321 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 321 F C 0.232 175.804 175.800 -0.380 0.000 1.088 321 F CA 0.337 58.118 58.000 -0.366 0.000 1.358 321 F CB -0.095 38.525 39.000 -0.633 0.000 1.040 321 F HN -0.271 nan 8.300 nan 0.000 0.505 322 F N 1.569 121.521 119.950 0.005 0.000 2.375 322 F HA 0.258 4.785 4.527 -0.000 0.000 0.362 322 F C 0.781 176.557 175.800 -0.040 0.000 1.129 322 F CA -0.505 57.452 58.000 -0.073 0.000 1.154 322 F CB 0.379 39.415 39.000 0.061 0.000 1.205 322 F HN -0.159 nan 8.300 nan 0.000 0.513 323 L N 1.079 122.324 121.223 0.036 0.000 2.115 323 L HA 0.210 4.549 4.340 -0.000 0.000 0.200 323 L C 0.697 177.611 176.870 0.073 0.000 1.094 323 L CA 0.788 55.648 54.840 0.032 0.000 0.769 323 L CB -0.126 41.915 42.059 -0.031 0.000 0.931 323 L HN 0.450 nan 8.230 nan 0.000 0.455 324 E N -1.720 118.518 120.200 0.063 0.000 2.393 324 E HA 0.220 4.570 4.350 -0.000 0.000 0.265 324 E C -1.566 175.116 176.600 0.135 0.000 0.941 324 E CA -0.988 55.470 56.400 0.097 0.000 0.801 324 E CB 1.703 31.443 29.700 0.067 0.000 1.313 324 E HN -0.036 nan 8.360 nan 0.000 0.435 325 Y N 1.749 122.075 120.300 0.043 0.000 2.721 325 Y HA -0.079 4.470 4.550 -0.000 0.000 0.329 325 Y C 0.576 176.497 175.900 0.035 0.000 1.211 325 Y CA 0.739 58.864 58.100 0.042 0.000 1.512 325 Y CB 0.057 38.536 38.460 0.032 0.000 1.249 325 Y HN 0.596 nan 8.280 nan 0.000 0.549 326 R N 1.976 122.173 120.500 -0.506 0.000 3.951 326 R HA -0.235 4.105 4.340 -0.000 0.000 0.352 326 R C -0.633 175.555 176.300 -0.187 0.000 1.178 326 R CA 1.212 57.044 56.100 -0.446 0.000 0.949 326 R CB -1.250 28.679 30.300 -0.618 0.000 1.452 326 R HN 0.650 nan 8.270 nan 0.000 0.540 327 K N 1.013 121.349 120.400 -0.106 0.000 2.541 327 K HA 0.308 4.628 4.320 -0.000 0.000 0.250 327 K C -0.968 175.553 176.600 -0.133 0.000 0.950 327 K CA -0.517 55.714 56.287 -0.093 0.000 0.805 327 K CB 1.645 34.108 32.500 -0.062 0.000 1.166 327 K HN -0.105 nan 8.250 nan 0.000 0.430 328 Q N 0.817 120.473 119.800 -0.240 0.000 2.378 328 Q HA 0.228 4.568 4.340 -0.000 0.000 0.276 328 Q C -1.100 174.609 176.000 -0.486 0.000 1.083 328 Q CA -0.651 54.809 55.803 -0.572 0.000 0.856 328 Q CB 1.338 29.511 28.738 -0.942 0.000 1.383 328 Q HN 0.417 nan 8.270 nan 0.000 0.458 329 D N 0.898 120.900 120.400 -0.664 0.000 2.619 329 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 329 D C -0.995 175.301 176.300 -0.007 0.000 1.133 329 D CA -0.048 53.818 54.000 -0.223 0.000 1.017 329 D CB -0.051 40.701 40.800 -0.081 0.000 1.077 329 D HN 0.252 nan 8.370 nan 0.000 0.503 330 R N 1.914 122.411 120.500 -0.006 0.000 2.476 330 R HA 0.363 4.703 4.340 -0.000 0.000 0.305 330 R C -0.223 176.123 176.300 0.076 0.000 0.965 330 R CA -0.812 55.370 56.100 0.136 0.000 0.867 330 R CB 0.885 31.302 30.300 0.195 0.000 1.176 330 R HN 0.035 nan 8.270 nan 0.000 0.447 331 R N 3.777 124.322 120.500 0.075 0.000 2.615 331 R HA 0.279 4.619 4.340 -0.000 0.000 0.270 331 R C -2.204 174.109 176.300 0.022 0.000 1.081 331 R CA -1.945 54.174 56.100 0.031 0.000 1.154 331 R CB 0.181 30.489 30.300 0.014 0.000 1.063 331 R HN 0.537 nan 8.270 nan 0.000 0.519 332 P HA -0.018 nan 4.420 nan 0.000 0.262 332 P C 0.537 177.740 177.300 -0.161 0.000 1.199 332 P CA 0.669 63.720 63.100 -0.082 0.000 0.763 332 P CB 0.240 31.889 31.700 -0.085 0.000 0.790 333 G N 1.968 110.556 108.800 -0.354 0.000 2.159 333 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 333 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 333 G C 0.014 174.828 174.900 -0.142 0.000 0.977 333 G CA 0.088 44.817 45.100 -0.617 0.000 0.652 333 G HN 0.658 nan 8.290 nan 0.000 0.531 334 E N 0.000 120.267 120.200 0.112 0.000 2.175 334 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 334 E C 0.103 177.006 176.600 0.504 0.000 0.969 334 E CA -1.205 55.346 56.400 0.250 0.000 0.796 334 E CB 0.551 30.314 29.700 0.104 0.000 1.104 334 E HN 0.499 nan 8.360 nan 0.000 0.395 335 F N 1.423 121.549 119.950 0.294 0.000 2.579 335 F HA 0.591 5.118 4.527 0.000 0.000 0.324 335 F C -1.039 174.799 175.800 0.063 0.000 1.058 335 F CA -1.374 56.739 58.000 0.188 0.000 0.944 335 F CB 0.622 39.686 39.000 0.108 0.000 1.245 335 F HN 0.045 nan 8.300 nan 0.000 0.477 336 V N 2.186 122.164 119.914 0.108 0.000 2.470 336 V HA 0.067 4.187 4.120 -0.000 0.000 0.276 336 V C 0.700 176.801 176.094 0.011 0.000 1.040 336 V CA 0.254 62.508 62.300 -0.077 0.000 1.008 336 V CB 0.767 32.537 31.823 -0.088 0.000 0.990 336 V HN 1.053 nan 8.190 nan 0.000 0.477 337 E N 2.914 123.023 120.200 -0.151 0.000 2.175 337 E HA 0.110 4.459 4.350 -0.000 0.000 0.195 337 E C 0.613 177.201 176.600 -0.020 0.000 0.934 337 E CA 0.836 57.206 56.400 -0.049 0.000 0.870 337 E CB 0.773 30.364 29.700 -0.181 0.000 0.838 337 E HN 0.857 nan 8.360 nan 0.000 0.474 338 S N -0.806 114.848 115.700 -0.077 0.000 2.611 338 S HA 0.509 4.979 4.470 -0.000 0.000 0.268 338 S C -0.855 173.695 174.600 -0.084 0.000 1.156 338 S CA -0.631 57.531 58.200 -0.064 0.000 0.817 338 S CB 1.727 64.898 63.200 -0.048 0.000 1.122 338 S HN 0.118 nan 8.310 nan 0.000 0.466 339 V N -1.540 118.336 119.914 -0.064 0.000 2.876 339 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 339 V C -0.706 175.371 176.094 -0.027 0.000 1.085 339 V CA -0.622 61.645 62.300 -0.055 0.000 0.945 339 V CB 1.438 33.232 31.823 -0.048 0.000 1.017 339 V HN 0.998 nan 8.190 nan 0.000 0.428 340 T N 5.585 120.129 114.554 -0.016 0.000 2.772 340 T HA 0.671 5.020 4.350 -0.000 0.000 0.288 340 T C -0.293 174.425 174.700 0.030 0.000 0.994 340 T CA -0.297 61.809 62.100 0.011 0.000 0.951 340 T CB 0.832 69.697 68.868 -0.004 0.000 0.933 340 T HN 0.636 nan 8.240 nan 0.000 0.447 341 L N 5.134 126.406 121.223 0.082 0.000 2.334 341 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 341 L C -2.002 174.964 176.870 0.161 0.000 1.036 341 L CA -2.664 52.229 54.840 0.088 0.000 0.807 341 L CB 1.050 43.133 42.059 0.041 0.000 1.231 341 L HN 0.304 nan 8.230 nan 0.000 0.438 342 P HA 0.054 nan 4.420 nan 0.000 0.270 342 P C -0.091 177.362 177.300 0.255 0.000 1.223 342 P CA -0.405 62.782 63.100 0.146 0.000 0.785 342 P CB 0.949 32.728 31.700 0.133 0.000 0.923 343 K N -0.120 120.316 120.400 0.061 0.000 2.103 343 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 343 K C 1.136 177.783 176.600 0.078 0.000 1.048 343 K CA 1.453 57.755 56.287 0.025 0.000 0.930 343 K CB -0.285 32.158 32.500 -0.095 0.000 0.716 343 K HN 0.471 nan 8.250 nan 0.000 0.444 344 S N -1.647 114.073 115.700 0.033 0.000 2.540 344 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 344 S C -1.706 172.910 174.600 0.027 0.000 1.123 344 S CA -0.469 57.694 58.200 -0.061 0.000 0.907 344 S CB 2.029 65.198 63.200 -0.052 0.000 1.081 344 S HN 0.158 nan 8.310 nan 0.000 0.476 345 A N 5.173 127.992 122.820 -0.001 0.000 3.474 345 A HA 0.548 4.868 4.320 -0.000 0.000 0.251 345 A C -2.433 175.172 177.584 0.035 0.000 1.062 345 A CA -0.812 51.270 52.037 0.075 0.000 0.945 345 A CB 0.213 19.332 19.000 0.199 0.000 1.296 345 A HN 0.601 nan 8.150 nan 0.000 0.592 346 P HA -0.091 nan 4.420 nan 0.000 0.216 346 P C 1.664 178.970 177.300 0.009 0.000 1.150 346 P CA 1.956 65.047 63.100 -0.015 0.000 0.837 346 P CB 0.236 31.919 31.700 -0.029 0.000 0.786 347 G N -0.836 107.978 108.800 0.024 0.000 2.776 347 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.209 347 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.209 347 G C 0.404 175.394 174.900 0.151 0.000 1.145 347 G CA -0.173 44.969 45.100 0.069 0.000 0.791 347 G HN 0.217 nan 8.290 nan 0.000 0.530 348 L N 0.449 121.726 121.223 0.090 0.000 2.416 348 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 348 L C 0.067 176.978 176.870 0.068 0.000 1.161 348 L CA -0.274 54.606 54.840 0.067 0.000 0.845 348 L CB 0.735 42.823 42.059 0.048 0.000 1.119 348 L HN 0.059 nan 8.230 nan 0.000 0.464 349 R N 3.075 123.586 120.500 0.018 0.000 2.604 349 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 349 R C -1.706 174.339 176.300 -0.424 0.000 1.020 349 R CA -0.314 55.710 56.100 -0.128 0.000 0.899 349 R CB 1.449 31.800 30.300 0.085 0.000 1.205 349 R HN 0.772 nan 8.270 nan 0.000 0.450 350 C N 3.650 122.650 119.300 -0.501 0.000 2.379 350 C HA 0.574 5.034 4.460 -0.000 0.000 0.323 350 C C -1.212 173.486 174.990 -0.486 0.000 1.262 350 C CA -0.762 58.002 59.018 -0.424 0.000 1.581 350 C CB 0.417 28.060 27.740 -0.162 0.000 2.221 350 C HN 0.764 nan 8.230 nan 0.000 0.497 351 Y N 1.576 121.900 120.300 0.040 0.000 2.326 351 Y HA 0.458 5.007 4.550 -0.000 0.000 0.329 351 Y C 0.131 176.063 175.900 0.054 0.000 0.973 351 Y CA -0.624 57.513 58.100 0.061 0.000 1.162 351 Y CB 1.129 39.631 38.460 0.070 0.000 1.147 351 Y HN 0.546 nan 8.280 nan 0.000 0.456 352 K N 3.784 124.313 120.400 0.214 0.000 2.185 352 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 352 K C -1.793 174.893 176.600 0.143 0.000 0.987 352 K CA -0.846 55.529 56.287 0.147 0.000 0.865 352 K CB 1.076 33.650 32.500 0.125 0.000 1.090 352 K HN 0.604 nan 8.250 nan 0.000 0.450 353 L N 3.714 124.991 121.223 0.089 0.000 2.349 353 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 353 L C -1.386 175.504 176.870 0.034 0.000 0.996 353 L CA 0.187 55.060 54.840 0.055 0.000 0.825 353 L CB 1.477 43.548 42.059 0.020 0.000 1.243 353 L HN 0.805 nan 8.230 nan 0.000 0.412 354 S N 2.945 118.643 115.700 -0.004 0.000 2.625 354 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 354 S C 0.476 175.024 174.600 -0.087 0.000 1.161 354 S CA -0.970 57.216 58.200 -0.023 0.000 0.820 354 S CB 1.559 64.743 63.200 -0.026 0.000 1.137 354 S HN 0.548 nan 8.310 nan 0.000 0.470 355 K N -0.021 120.334 120.400 -0.075 0.000 2.103 355 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 355 K C 0.853 177.353 176.600 -0.167 0.000 1.048 355 K CA 1.170 57.392 56.287 -0.109 0.000 0.930 355 K CB -0.016 32.440 32.500 -0.074 0.000 0.716 355 K HN 0.480 nan 8.250 nan 0.000 0.444 356 R N -0.742 119.670 120.500 -0.146 0.000 2.750 356 R HA 0.184 4.524 4.340 -0.000 0.000 0.281 356 R C 0.394 176.616 176.300 -0.130 0.000 0.972 356 R CA -0.430 55.587 56.100 -0.138 0.000 0.912 356 R CB 0.877 31.159 30.300 -0.031 0.000 1.187 356 R HN -0.144 nan 8.270 nan 0.000 0.464 357 F N 0.583 120.546 119.950 0.021 0.000 2.031 357 F HA -0.101 4.425 4.527 -0.001 0.000 0.295 357 F C 0.731 176.540 175.800 0.014 0.000 1.133 357 F CA 1.022 59.036 58.000 0.023 0.000 1.188 357 F CB 0.107 39.120 39.000 0.023 0.000 0.974 357 F HN 0.459 nan 8.300 nan 0.000 0.473 358 D N 0.236 120.762 120.400 0.210 0.000 2.264 358 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 358 D C -0.329 176.003 176.300 0.054 0.000 1.070 358 D CA -0.222 53.842 54.000 0.106 0.000 0.912 358 D CB 0.821 41.661 40.800 0.066 0.000 1.193 358 D HN 0.069 nan 8.370 nan 0.000 0.427 359 Q N 1.190 121.007 119.800 0.029 0.000 2.397 359 Q HA -0.244 4.095 4.340 -0.000 0.000 0.362 359 Q C -1.574 174.419 176.000 -0.012 0.000 1.324 359 Q CA 0.759 56.560 55.803 -0.004 0.000 1.063 359 Q CB -0.588 28.148 28.738 -0.004 0.000 1.185 359 Q HN 0.416 nan 8.270 nan 0.000 0.305 360 D N 2.079 122.462 120.400 -0.029 0.000 2.654 360 D HA 0.441 5.081 4.640 -0.000 0.000 0.231 360 D C -0.908 175.358 176.300 -0.057 0.000 1.239 360 D CA -0.548 53.432 54.000 -0.033 0.000 0.790 360 D CB 1.185 41.974 40.800 -0.018 0.000 1.480 360 D HN 0.382 nan 8.370 nan 0.000 0.442 361 I N 1.733 122.273 120.570 -0.051 0.000 2.395 361 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 361 I C 0.569 176.669 176.117 -0.029 0.000 1.023 361 I CA -0.291 60.976 61.300 -0.055 0.000 1.350 361 I CB 1.263 39.237 38.000 -0.043 0.000 1.409 361 I HN 0.166 nan 8.210 nan 0.000 0.507 362 S N 4.868 120.554 115.700 -0.024 0.000 2.549 362 S HA 0.121 4.591 4.470 -0.000 0.000 0.286 362 S C 1.012 175.610 174.600 -0.002 0.000 1.314 362 S CA -0.226 57.973 58.200 -0.002 0.000 1.062 362 S CB 1.453 64.658 63.200 0.009 0.000 0.865 362 S HN 0.791 nan 8.310 nan 0.000 0.498 363 A N 3.527 126.353 122.820 0.010 0.000 1.871 363 A HA 0.344 4.664 4.320 -0.000 0.000 0.211 363 A C 0.562 178.129 177.584 -0.028 0.000 1.207 363 A CA 0.543 52.585 52.037 0.009 0.000 0.620 363 A CB 0.070 19.111 19.000 0.068 0.000 0.860 363 A HN 0.607 nan 8.150 nan 0.000 0.450 364 V N -1.060 118.836 119.914 -0.031 0.000 2.656 364 V HA 0.449 4.568 4.120 -0.000 0.000 0.307 364 V C -0.983 175.136 176.094 0.041 0.000 1.051 364 V CA -0.804 61.475 62.300 -0.036 0.000 0.893 364 V CB 1.141 32.900 31.823 -0.106 0.000 0.999 364 V HN 0.372 nan 8.190 nan 0.000 0.426 365 C N 4.200 123.550 119.300 0.083 0.000 2.356 365 C HA 0.838 5.298 4.460 -0.000 0.000 0.324 365 C C 0.532 175.574 174.990 0.085 0.000 1.167 365 C CA -0.140 58.929 59.018 0.085 0.000 1.420 365 C CB -0.482 27.284 27.740 0.044 0.000 2.036 365 C HN 1.132 nan 8.230 nan 0.000 0.435 366 G N 4.497 113.339 108.800 0.068 0.000 2.478 366 G HA2 0.613 4.573 3.960 -0.000 0.000 0.317 366 G HA3 0.613 4.573 3.960 -0.000 0.000 0.317 366 G C -0.817 173.934 174.900 -0.249 0.000 1.259 366 G CA -0.216 44.745 45.100 -0.231 0.000 0.933 366 G HN 0.875 nan 8.290 nan 0.000 0.478 367 C N 2.556 121.603 119.300 -0.421 0.000 2.345 367 C HA 0.685 5.144 4.460 -0.000 0.000 0.323 367 C C -0.295 174.494 174.990 -0.336 0.000 1.276 367 C CA -0.730 58.101 59.018 -0.311 0.000 1.543 367 C CB 0.049 27.661 27.740 -0.213 0.000 2.211 367 C HN 0.599 nan 8.230 nan 0.000 0.493 368 L N 3.853 124.877 121.223 -0.331 0.000 2.362 368 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 368 L C -0.187 176.454 176.870 -0.382 0.000 0.998 368 L CA 0.035 54.596 54.840 -0.465 0.000 0.820 368 L CB 1.077 42.624 42.059 -0.852 0.000 1.270 368 L HN 0.584 nan 8.230 nan 0.000 0.415 369 N N 3.454 122.000 118.700 -0.256 0.000 2.581 369 N HA 0.482 5.222 4.740 -0.000 0.000 0.279 369 N C -1.796 173.687 175.510 -0.045 0.000 1.124 369 N CA -0.245 52.761 53.050 -0.073 0.000 0.833 369 N CB 0.941 39.407 38.487 -0.035 0.000 1.338 369 N HN 0.483 nan 8.380 nan 0.000 0.533 370 L N 1.871 123.115 121.223 0.035 0.000 2.329 370 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 370 L C 0.229 177.074 176.870 -0.042 0.000 1.014 370 L CA -0.754 54.084 54.840 -0.004 0.000 0.814 370 L CB 1.939 44.005 42.059 0.011 0.000 1.257 370 L HN 0.321 nan 8.230 nan 0.000 0.424 371 T N 3.144 117.665 114.554 -0.055 0.000 2.929 371 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 371 T C -0.237 174.410 174.700 -0.089 0.000 1.014 371 T CA -0.566 61.496 62.100 -0.063 0.000 1.051 371 T CB 1.800 70.647 68.868 -0.035 0.000 1.028 371 T HN 0.295 nan 8.240 nan 0.000 0.485 372 L N 2.085 123.253 121.223 -0.092 0.000 2.381 372 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 372 L C 0.028 176.871 176.870 -0.045 0.000 0.988 372 L CA -1.059 53.729 54.840 -0.087 0.000 0.824 372 L CB 2.032 44.007 42.059 -0.140 0.000 1.263 372 L HN 0.491 nan 8.230 nan 0.000 0.410 373 K N 2.759 123.144 120.400 -0.025 0.000 2.518 373 K HA 0.374 4.693 4.320 -0.000 0.000 0.244 373 K C 0.420 177.018 176.600 -0.003 0.000 1.232 373 K CA 0.021 56.301 56.287 -0.012 0.000 1.189 373 K CB -0.139 32.358 32.500 -0.006 0.000 1.737 373 K HN 0.723 nan 8.250 nan 0.000 0.333 374 G N 2.041 110.837 108.800 -0.007 0.000 2.349 374 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 374 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 374 G C 0.339 175.254 174.900 0.025 0.000 0.736 374 G CA 0.600 45.704 45.100 0.006 0.000 1.073 374 G HN 1.059 nan 8.290 nan 0.000 0.308 375 S N -0.191 115.535 115.700 0.043 0.000 2.769 375 S HA -0.239 4.231 4.470 -0.000 0.000 0.264 375 S C 0.847 175.507 174.600 0.100 0.000 1.288 375 S CA 2.655 60.909 58.200 0.090 0.000 1.378 375 S CB -1.089 62.154 63.200 0.072 0.000 1.702 375 S HN 1.245 nan 8.310 nan 0.000 0.656 376 K N 0.683 121.118 120.400 0.059 0.000 2.270 376 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 376 K C -0.326 176.294 176.600 0.033 0.000 0.936 376 K CA -0.667 55.653 56.287 0.055 0.000 0.809 376 K CB 1.346 33.867 32.500 0.034 0.000 1.131 376 K HN 0.346 nan 8.250 nan 0.000 0.427 377 I N 3.568 124.166 120.570 0.047 0.000 2.505 377 I HA -0.071 4.099 4.170 -0.000 0.000 0.287 377 I C 1.562 177.678 176.117 -0.001 0.000 1.104 377 I CA 0.217 61.527 61.300 0.018 0.000 1.387 377 I CB 0.441 38.471 38.000 0.049 0.000 1.404 377 I HN 0.624 nan 8.210 nan 0.000 0.528 378 E N 3.898 124.088 120.200 -0.017 0.000 2.022 378 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 378 E C 0.301 176.893 176.600 -0.014 0.000 0.973 378 E CA 1.131 57.522 56.400 -0.014 0.000 0.816 378 E CB 0.244 29.933 29.700 -0.019 0.000 0.781 378 E HN 0.587 nan 8.360 nan 0.000 0.456 379 T N 0.134 114.677 114.554 -0.019 0.000 2.912 379 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 379 T C -0.696 173.991 174.700 -0.021 0.000 1.030 379 T CA -0.722 61.369 62.100 -0.016 0.000 1.020 379 T CB 1.985 70.846 68.868 -0.011 0.000 1.056 379 T HN 0.168 nan 8.240 nan 0.000 0.480 380 A N 2.311 125.119 122.820 -0.019 0.000 2.375 380 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 380 A C -0.323 177.253 177.584 -0.013 0.000 1.160 380 A CA -0.808 51.213 52.037 -0.026 0.000 0.747 380 A CB 0.822 19.796 19.000 -0.045 0.000 1.170 380 A HN 0.705 nan 8.150 nan 0.000 0.458 381 R N 2.670 123.155 120.500 -0.025 0.000 2.312 381 R HA 0.497 4.836 4.340 -0.000 0.000 0.310 381 R C -1.460 174.810 176.300 -0.050 0.000 1.064 381 R CA -0.157 55.933 56.100 -0.017 0.000 0.983 381 R CB 0.937 31.229 30.300 -0.013 0.000 1.139 381 R HN 0.692 nan 8.270 nan 0.000 0.536 382 I N 2.243 122.809 120.570 -0.006 0.000 2.410 382 I HA 0.453 4.623 4.170 -0.000 0.000 0.286 382 I C -0.369 175.730 176.117 -0.030 0.000 1.009 382 I CA -0.496 60.777 61.300 -0.046 0.000 1.111 382 I CB 2.007 40.083 38.000 0.126 0.000 1.262 382 I HN 0.482 nan 8.210 nan 0.000 0.443 383 A N 6.322 129.010 122.820 -0.220 0.000 2.414 383 A HA 0.886 5.206 4.320 -0.000 0.000 0.306 383 A C -1.422 175.950 177.584 -0.354 0.000 1.054 383 A CA -0.362 51.611 52.037 -0.106 0.000 0.724 383 A CB 1.069 20.058 19.000 -0.019 0.000 1.267 383 A HN 0.513 nan 8.150 nan 0.000 0.418 384 F N 0.679 120.640 119.950 0.020 0.000 2.532 384 F HA 0.636 5.163 4.527 -0.000 0.000 0.321 384 F C 0.894 176.615 175.800 -0.133 0.000 1.089 384 F CA -0.251 57.664 58.000 -0.140 0.000 0.926 384 F CB 2.756 41.474 39.000 -0.470 0.000 1.168 384 F HN 0.760 nan 8.300 nan 0.000 0.459 385 G N 0.025 108.867 108.800 0.070 0.000 2.417 385 G HA2 0.465 4.425 3.960 -0.000 0.000 0.334 385 G HA3 0.465 4.425 3.960 -0.000 0.000 0.334 385 G C 0.560 175.447 174.900 -0.022 0.000 1.150 385 G CA -0.344 44.759 45.100 0.006 0.000 0.923 385 G HN 1.240 nan 8.290 nan 0.000 0.485 386 G N 0.447 109.221 108.800 -0.044 0.000 2.166 386 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 386 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 386 G C 1.017 175.843 174.900 -0.123 0.000 0.986 386 G CA 0.914 45.974 45.100 -0.066 0.000 0.683 386 G HN 0.488 nan 8.290 nan 0.000 0.527 387 M N -0.732 118.762 119.600 -0.177 0.000 2.421 387 M HA 0.563 5.043 4.480 -0.000 0.000 0.258 387 M C 1.052 177.300 176.300 -0.087 0.000 1.122 387 M CA 1.234 56.349 55.300 -0.307 0.000 1.078 387 M CB 0.304 32.380 32.600 -0.874 0.000 1.380 387 M HN 0.947 nan 8.290 nan 0.000 0.499 388 A N -1.414 121.411 122.820 0.009 0.000 2.568 388 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 388 A C 0.828 178.432 177.584 0.032 0.000 1.159 388 A CA -0.043 52.046 52.037 0.087 0.000 0.679 388 A CB -0.286 18.860 19.000 0.244 0.000 1.285 388 A HN 0.241 nan 8.150 nan 0.000 0.428 389 G N -1.008 107.814 108.800 0.038 0.000 2.535 389 G HA2 0.320 4.279 3.960 -0.000 0.000 0.218 389 G HA3 0.320 4.279 3.960 -0.000 0.000 0.218 389 G C 0.230 175.239 174.900 0.182 0.000 1.122 389 G CA 1.576 46.716 45.100 0.067 0.000 0.769 389 G HN 0.997 nan 8.290 nan 0.000 0.549 390 V N 0.972 120.962 119.914 0.126 0.000 2.888 390 V HA 0.365 4.485 4.120 -0.000 0.000 0.309 390 V C -2.293 173.824 176.094 0.039 0.000 1.114 390 V CA -1.768 60.588 62.300 0.093 0.000 0.940 390 V CB 3.124 35.042 31.823 0.158 0.000 1.021 390 V HN -0.054 nan 8.190 nan 0.000 0.426 391 P HA 0.221 nan 4.420 nan 0.000 0.269 391 P C -1.196 176.140 177.300 0.059 0.000 1.252 391 P CA 0.023 63.064 63.100 -0.098 0.000 0.780 391 P CB 0.038 31.526 31.700 -0.353 0.000 0.829 392 K N 2.667 123.189 120.400 0.204 0.000 2.466 392 K HA 0.621 4.941 4.320 -0.000 0.000 0.260 392 K C -0.336 176.465 176.600 0.336 0.000 1.011 392 K CA -1.252 55.190 56.287 0.258 0.000 0.871 392 K CB 2.050 34.699 32.500 0.249 0.000 1.404 392 K HN 0.075 nan 8.250 nan 0.000 0.450 393 R N 0.219 120.868 120.500 0.248 0.000 2.459 393 R HA 0.346 4.686 4.340 -0.000 0.000 0.281 393 R C -0.333 176.125 176.300 0.263 0.000 1.050 393 R CA -0.652 55.596 56.100 0.246 0.000 1.055 393 R CB 1.503 31.890 30.300 0.146 0.000 1.045 393 R HN 0.805 nan 8.270 nan 0.000 0.495 394 A N 2.402 125.445 122.820 0.371 0.000 2.906 394 A HA 0.256 4.576 4.320 -0.000 0.000 0.289 394 A C 1.347 179.038 177.584 0.178 0.000 1.675 394 A CA 0.271 52.497 52.037 0.315 0.000 1.372 394 A CB -0.371 19.001 19.000 0.620 0.000 1.091 394 A HN 0.933 nan 8.150 nan 0.000 0.579 395 A N 2.515 125.362 122.820 0.044 0.000 1.859 395 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 395 A C 2.449 180.067 177.584 0.055 0.000 1.198 395 A CA 2.337 54.396 52.037 0.036 0.000 0.629 395 A CB -0.950 18.043 19.000 -0.011 0.000 0.830 395 A HN 1.467 nan 8.150 nan 0.000 0.446 396 A N -2.062 120.788 122.820 0.049 0.000 1.930 396 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 396 A C 2.050 179.720 177.584 0.143 0.000 1.175 396 A CA 1.590 53.669 52.037 0.070 0.000 0.627 396 A CB -0.625 18.403 19.000 0.047 0.000 0.815 396 A HN 0.636 nan 8.150 nan 0.000 0.443 397 F N 0.966 120.938 119.950 0.036 0.000 2.146 397 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 397 F C 2.167 178.011 175.800 0.073 0.000 1.096 397 F CA 1.887 59.930 58.000 0.072 0.000 1.275 397 F CB -0.332 38.745 39.000 0.129 0.000 1.008 397 F HN 0.358 nan 8.300 nan 0.000 0.480 398 E N 0.061 120.291 120.200 0.051 0.000 2.051 398 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 398 E C 2.381 178.941 176.600 -0.066 0.000 0.991 398 E CA 1.114 57.486 56.400 -0.046 0.000 0.799 398 E CB -0.463 29.259 29.700 0.038 0.000 0.748 398 E HN 0.453 nan 8.360 nan 0.000 0.449 399 A N 1.478 124.288 122.820 -0.018 0.000 1.908 399 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 399 A C 2.384 179.948 177.584 -0.034 0.000 1.181 399 A CA 1.815 53.843 52.037 -0.015 0.000 0.627 399 A CB -0.648 18.356 19.000 0.006 0.000 0.818 399 A HN 0.302 nan 8.150 nan 0.000 0.445 400 A N -1.181 121.610 122.820 -0.049 0.000 1.969 400 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 400 A C 2.030 179.558 177.584 -0.093 0.000 1.169 400 A CA 1.540 53.545 52.037 -0.053 0.000 0.635 400 A CB -0.422 18.563 19.000 -0.025 0.000 0.810 400 A HN 0.436 nan 8.150 nan 0.000 0.445 401 L N -0.305 120.813 121.223 -0.176 0.000 2.240 401 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 401 L C 0.714 177.542 176.870 -0.069 0.000 1.106 401 L CA 0.677 55.411 54.840 -0.176 0.000 0.793 401 L CB -0.323 41.550 42.059 -0.311 0.000 0.927 401 L HN 0.316 nan 8.230 nan 0.000 0.446 402 I N -0.371 120.166 120.570 -0.055 0.000 2.618 402 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 402 I C 1.507 177.619 176.117 -0.009 0.000 1.146 402 I CA 0.874 62.160 61.300 -0.023 0.000 1.425 402 I CB 0.314 38.301 38.000 -0.021 0.000 1.383 402 I HN 0.386 nan 8.210 nan 0.000 0.562 403 G N 3.872 112.674 108.800 0.004 0.000 2.268 403 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.240 403 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.240 403 G C 0.378 175.290 174.900 0.020 0.000 1.010 403 G CA -0.486 44.620 45.100 0.010 0.000 0.618 403 G HN 0.517 nan 8.290 nan 0.000 0.516 404 Q N 1.257 121.070 119.800 0.023 0.000 2.382 404 Q HA 0.335 4.675 4.340 -0.000 0.000 0.229 404 Q C -0.295 175.744 176.000 0.065 0.000 1.006 404 Q CA -0.169 55.654 55.803 0.034 0.000 0.916 404 Q CB 0.514 29.265 28.738 0.022 0.000 1.235 404 Q HN 0.419 nan 8.270 nan 0.000 0.512 405 D N 1.268 121.707 120.400 0.064 0.000 2.348 405 D HA 0.035 4.675 4.640 -0.000 0.000 0.253 405 D C -0.381 175.999 176.300 0.133 0.000 1.161 405 D CA -0.039 54.016 54.000 0.091 0.000 0.876 405 D CB 0.283 41.117 40.800 0.057 0.000 1.160 405 D HN 0.298 nan 8.370 nan 0.000 0.459 406 F N 4.340 124.303 119.950 0.022 0.000 2.662 406 F HA 0.099 4.626 4.527 -0.000 0.000 0.343 406 F C 0.490 176.311 175.800 0.034 0.000 1.302 406 F CA 0.148 58.170 58.000 0.036 0.000 1.142 406 F CB -0.276 38.749 39.000 0.041 0.000 1.524 406 F HN 0.117 nan 8.300 nan 0.000 0.668 407 R N 3.228 123.588 120.500 -0.234 0.000 2.774 407 R HA 0.157 4.497 4.340 -0.000 0.000 0.272 407 R C 1.008 177.177 176.300 -0.219 0.000 1.000 407 R CA -0.572 55.390 56.100 -0.231 0.000 0.906 407 R CB 1.569 31.819 30.300 -0.083 0.000 1.227 407 R HN 0.557 nan 8.270 nan 0.000 0.468 408 E N 0.936 121.032 120.200 -0.173 0.000 2.058 408 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 408 E C 0.822 177.396 176.600 -0.042 0.000 0.997 408 E CA 2.431 58.768 56.400 -0.104 0.000 0.801 408 E CB 0.018 29.674 29.700 -0.074 0.000 0.746 408 E HN 0.669 nan 8.360 nan 0.000 0.450 409 D N 0.006 120.386 120.400 -0.033 0.000 2.182 409 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 409 D C 2.002 178.307 176.300 0.008 0.000 0.986 409 D CA 2.144 56.140 54.000 -0.007 0.000 0.847 409 D CB -1.128 39.668 40.800 -0.007 0.000 0.942 409 D HN 0.423 nan 8.370 nan 0.000 0.467 410 T N -0.858 113.696 114.554 0.000 0.000 2.770 410 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 410 T C 2.188 176.912 174.700 0.040 0.000 1.039 410 T CA 0.598 62.708 62.100 0.016 0.000 1.142 410 T CB -0.433 68.441 68.868 0.011 0.000 0.868 410 T HN 0.075 nan 8.240 nan 0.000 0.435 411 I N 2.676 123.271 120.570 0.042 0.000 2.208 411 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 411 I C 3.197 179.421 176.117 0.178 0.000 1.097 411 I CA 1.488 62.862 61.300 0.123 0.000 1.363 411 I CB -1.688 36.386 38.000 0.124 0.000 1.051 411 I HN 0.367 nan 8.210 nan 0.000 0.413 412 A N 1.112 123.992 122.820 0.100 0.000 1.908 412 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 412 A C 2.540 180.179 177.584 0.092 0.000 1.181 412 A CA 2.229 54.316 52.037 0.084 0.000 0.627 412 A CB -0.784 18.242 19.000 0.042 0.000 0.818 412 A HN 0.448 nan 8.150 nan 0.000 0.445 413 A N -0.785 122.084 122.820 0.081 0.000 2.066 413 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 413 A C 2.232 179.882 177.584 0.110 0.000 1.157 413 A CA 1.621 53.702 52.037 0.074 0.000 0.670 413 A CB -0.602 18.429 19.000 0.051 0.000 0.804 413 A HN 1.053 nan 8.150 nan 0.000 0.453 414 A N -0.650 122.273 122.820 0.171 0.000 2.178 414 A HA 0.317 4.637 4.320 -0.000 0.000 0.211 414 A C 1.866 179.712 177.584 0.437 0.000 1.157 414 A CA 0.345 52.540 52.037 0.262 0.000 0.780 414 A CB -0.417 18.689 19.000 0.176 0.000 0.828 414 A HN 0.434 nan 8.150 nan 0.000 0.476 415 L N -0.234 121.168 121.223 0.298 0.000 2.079 415 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 415 L C -0.593 176.286 176.870 0.015 0.000 1.081 415 L CA 1.364 56.261 54.840 0.095 0.000 0.752 415 L CB -1.373 40.705 42.059 0.032 0.000 0.896 415 L HN 0.219 nan 8.230 nan 0.000 0.433 416 P HA -0.168 nan 4.420 nan 0.000 0.221 416 P C 1.733 179.053 177.300 0.033 0.000 1.145 416 P CA 1.234 64.350 63.100 0.027 0.000 0.795 416 P CB 0.049 31.771 31.700 0.037 0.000 0.775 417 L N -1.844 119.436 121.223 0.095 0.000 2.275 417 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 417 L C 2.248 179.153 176.870 0.058 0.000 1.119 417 L CA 0.887 55.794 54.840 0.112 0.000 0.790 417 L CB -0.769 41.424 42.059 0.222 0.000 0.919 417 L HN -0.042 nan 8.230 nan 0.000 0.443 418 L N -0.626 120.579 121.223 -0.029 0.000 2.131 418 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 418 L C 2.758 179.619 176.870 -0.016 0.000 1.092 418 L CA 0.976 55.771 54.840 -0.075 0.000 0.759 418 L CB -0.607 41.285 42.059 -0.278 0.000 0.903 418 L HN 0.264 nan 8.230 nan 0.000 0.435 419 A N -0.761 122.038 122.820 -0.034 0.000 1.969 419 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 419 A C 2.217 179.786 177.584 -0.025 0.000 1.169 419 A CA 1.215 53.238 52.037 -0.022 0.000 0.635 419 A CB -0.284 18.701 19.000 -0.025 0.000 0.810 419 A HN 0.460 nan 8.150 nan 0.000 0.445 420 Q N -0.649 119.132 119.800 -0.032 0.000 2.172 420 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 420 Q C 1.097 177.028 176.000 -0.115 0.000 0.964 420 Q CA 1.223 56.997 55.803 -0.048 0.000 0.855 420 Q CB -0.069 28.655 28.738 -0.024 0.000 0.918 420 Q HN 0.574 nan 8.270 nan 0.000 0.444 421 D N -0.586 119.700 120.400 -0.190 0.000 2.162 421 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 421 D C -0.174 175.666 176.300 -0.767 0.000 0.967 421 D CA 0.958 54.661 54.000 -0.496 0.000 0.840 421 D CB 0.314 40.749 40.800 -0.608 0.000 0.972 421 D HN 0.018 nan 8.370 nan 0.000 0.482 422 F N -0.794 119.109 119.950 -0.079 0.000 2.576 422 F HA 0.356 4.883 4.527 -0.000 0.000 0.313 422 F C 0.008 175.752 175.800 -0.093 0.000 1.078 422 F CA -0.869 57.072 58.000 -0.098 0.000 0.921 422 F CB 2.237 41.134 39.000 -0.172 0.000 1.232 422 F HN -0.511 nan 8.300 nan 0.000 0.459 423 T N 2.554 117.177 114.554 0.115 0.000 3.241 423 T HA 0.361 4.711 4.350 -0.000 0.000 0.387 423 T C -2.607 172.106 174.700 0.021 0.000 1.451 423 T CA -1.229 60.895 62.100 0.040 0.000 1.363 423 T CB 0.348 69.225 68.868 0.014 0.000 1.074 423 T HN 0.131 nan 8.240 nan 0.000 0.598 424 P HA 0.447 nan 4.420 nan 0.000 0.274 424 P C -0.451 176.824 177.300 -0.040 0.000 1.237 424 P CA -0.735 62.338 63.100 -0.044 0.000 0.793 424 P CB 0.657 32.299 31.700 -0.096 0.000 0.977 425 L N 0.110 121.302 121.223 -0.051 0.000 2.416 425 L HA 0.451 4.790 4.340 -0.000 0.000 0.263 425 L C 0.666 177.514 176.870 -0.036 0.000 1.065 425 L CA 0.104 54.917 54.840 -0.046 0.000 0.798 425 L CB 0.614 42.635 42.059 -0.063 0.000 1.267 425 L HN 0.296 nan 8.230 nan 0.000 0.467 426 S N -0.603 115.080 115.700 -0.028 0.000 2.578 426 S HA 0.782 5.252 4.470 -0.000 0.000 0.301 426 S C -1.117 173.470 174.600 -0.022 0.000 1.091 426 S CA -0.704 57.485 58.200 -0.018 0.000 1.032 426 S CB 1.742 64.934 63.200 -0.013 0.000 1.064 426 S HN 0.712 nan 8.310 nan 0.000 0.508 427 D N 0.092 120.482 120.400 -0.017 0.000 3.103 427 D HA 0.131 4.770 4.640 -0.000 0.000 0.337 427 D C 0.997 177.288 176.300 -0.016 0.000 1.356 427 D CA -0.728 53.261 54.000 -0.018 0.000 0.951 427 D CB -0.469 40.319 40.800 -0.020 0.000 1.438 427 D HN 0.413 nan 8.370 nan 0.000 0.562 428 M N -0.436 119.155 119.600 -0.015 0.000 2.374 428 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 428 M C 1.129 177.416 176.300 -0.022 0.000 1.067 428 M CA 1.338 56.627 55.300 -0.018 0.000 1.103 428 M CB -0.929 31.663 32.600 -0.013 0.000 1.402 428 M HN 0.354 nan 8.290 nan 0.000 0.444 429 R N 1.186 121.677 120.500 -0.014 0.000 2.075 429 R HA 0.407 4.747 4.340 -0.000 0.000 0.226 429 R C 0.634 176.934 176.300 -0.001 0.000 1.114 429 R CA 1.105 57.199 56.100 -0.010 0.000 0.972 429 R CB 0.021 30.321 30.300 -0.000 0.000 0.869 429 R HN 0.546 nan 8.270 nan 0.000 0.437 430 A N 0.222 123.051 122.820 0.016 0.000 2.597 430 A HA 0.361 4.681 4.320 -0.000 0.000 0.292 430 A C -0.833 176.780 177.584 0.047 0.000 1.057 430 A CA -0.753 51.317 52.037 0.056 0.000 0.674 430 A CB 1.097 20.241 19.000 0.239 0.000 1.278 430 A HN 0.161 nan 8.150 nan 0.000 0.416 431 S N 0.682 116.418 115.700 0.059 0.000 2.601 431 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 431 S C 1.334 175.967 174.600 0.056 0.000 1.305 431 S CA 0.102 58.326 58.200 0.041 0.000 1.022 431 S CB 1.463 64.679 63.200 0.026 0.000 0.940 431 S HN 2.156 nan 8.310 nan 0.000 0.525 432 A N 2.412 125.240 122.820 0.014 0.000 1.917 432 A HA 0.030 4.349 4.320 -0.000 0.000 0.219 432 A C 2.400 179.978 177.584 -0.009 0.000 1.182 432 A CA 2.040 54.071 52.037 -0.010 0.000 0.633 432 A CB -1.716 17.273 19.000 -0.018 0.000 0.819 432 A HN 1.393 nan 8.150 nan 0.000 0.448 433 A N -1.456 121.373 122.820 0.015 0.000 1.892 433 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 433 A C 2.186 179.797 177.584 0.046 0.000 1.188 433 A CA 1.899 53.947 52.037 0.020 0.000 0.631 433 A CB -0.868 18.149 19.000 0.029 0.000 0.822 433 A HN 0.768 nan 8.150 nan 0.000 0.447 434 Y N 0.380 120.646 120.300 -0.057 0.000 2.163 434 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 434 Y C 2.522 178.376 175.900 -0.077 0.000 1.136 434 Y CA 1.907 59.971 58.100 -0.060 0.000 1.147 434 Y CB -0.433 37.994 38.460 -0.054 0.000 0.987 434 Y HN 0.266 nan 8.280 nan 0.000 0.509 435 R N -0.861 119.570 120.500 -0.114 0.000 2.096 435 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 435 R C 2.283 178.413 176.300 -0.284 0.000 1.139 435 R CA 2.053 58.014 56.100 -0.232 0.000 0.952 435 R CB -0.544 29.673 30.300 -0.137 0.000 0.854 435 R HN 0.373 nan 8.270 nan 0.000 0.436 436 M N 1.114 120.592 119.600 -0.203 0.000 2.065 436 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 436 M C 1.810 177.978 176.300 -0.221 0.000 1.069 436 M CA 1.727 56.903 55.300 -0.207 0.000 1.110 436 M CB -0.660 31.867 32.600 -0.121 0.000 1.328 436 M HN 0.101 nan 8.290 nan 0.000 0.405 437 N N -0.348 118.244 118.700 -0.179 0.000 2.149 437 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 437 N C 1.546 176.921 175.510 -0.224 0.000 1.019 437 N CA 1.654 54.607 53.050 -0.161 0.000 0.857 437 N CB -0.055 38.377 38.487 -0.092 0.000 0.997 437 N HN 0.501 nan 8.380 nan 0.000 0.426 438 A N 0.779 123.383 122.820 -0.360 0.000 1.930 438 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 438 A C 2.363 179.811 177.584 -0.228 0.000 1.175 438 A CA 1.582 53.395 52.037 -0.373 0.000 0.627 438 A CB -0.691 17.949 19.000 -0.600 0.000 0.815 438 A HN 0.437 nan 8.150 nan 0.000 0.443 439 A N -0.617 122.035 122.820 -0.281 0.000 1.902 439 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 439 A C 2.119 179.608 177.584 -0.158 0.000 1.181 439 A CA 1.689 53.549 52.037 -0.295 0.000 0.623 439 A CB -0.537 17.994 19.000 -0.781 0.000 0.818 439 A HN 0.639 nan 8.150 nan 0.000 0.443 440 Q N -0.759 118.920 119.800 -0.202 0.000 2.119 440 Q HA -0.035 4.304 4.340 -0.000 0.000 0.201 440 Q C 2.381 178.338 176.000 -0.072 0.000 0.972 440 Q CA 1.208 56.918 55.803 -0.155 0.000 0.847 440 Q CB -0.369 28.282 28.738 -0.145 0.000 0.903 440 Q HN 0.681 nan 8.270 nan 0.000 0.433 441 A N 0.622 123.391 122.820 -0.084 0.000 1.972 441 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 441 A C 1.995 179.542 177.584 -0.061 0.000 1.169 441 A CA 1.322 53.318 52.037 -0.068 0.000 0.635 441 A CB -0.442 18.501 19.000 -0.095 0.000 0.810 441 A HN 0.309 nan 8.150 nan 0.000 0.446 442 M N -0.785 118.795 119.600 -0.033 0.000 2.175 442 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 442 M C 2.520 178.890 176.300 0.116 0.000 1.063 442 M CA 1.156 56.438 55.300 -0.030 0.000 1.119 442 M CB -0.359 32.335 32.600 0.158 0.000 1.377 442 M HN 0.486 nan 8.290 nan 0.000 0.415 443 A N 0.790 123.714 122.820 0.173 0.000 1.865 443 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 443 A C 2.065 179.801 177.584 0.253 0.000 1.191 443 A CA 1.519 53.726 52.037 0.283 0.000 0.623 443 A CB -0.988 18.189 19.000 0.295 0.000 0.826 443 A HN 0.455 nan 8.150 nan 0.000 0.444 444 L N -1.013 120.288 121.223 0.130 0.000 2.141 444 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 444 L C 2.746 179.645 176.870 0.047 0.000 1.094 444 L CA 1.560 56.444 54.840 0.073 0.000 0.763 444 L CB -0.442 41.634 42.059 0.028 0.000 0.908 444 L HN 0.499 nan 8.230 nan 0.000 0.437 445 R N -0.582 119.921 120.500 0.006 0.000 2.096 445 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 445 R C 2.443 178.787 176.300 0.074 0.000 1.127 445 R CA 1.570 57.627 56.100 -0.071 0.000 0.968 445 R CB -0.411 29.683 30.300 -0.343 0.000 0.861 445 R HN 0.279 nan 8.270 nan 0.000 0.440 446 Y N 0.789 121.155 120.300 0.111 0.000 2.114 446 Y HA -0.193 4.356 4.550 -0.000 0.000 0.284 446 Y C 2.047 178.105 175.900 0.263 0.000 1.143 446 Y CA 1.809 60.095 58.100 0.309 0.000 1.135 446 Y CB -0.354 38.340 38.460 0.390 0.000 0.980 446 Y HN -0.142 nan 8.280 nan 0.000 0.499 447 V N 0.999 121.021 119.914 0.181 0.000 2.287 447 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 447 V C 2.410 178.444 176.094 -0.100 0.000 1.053 447 V CA 2.425 64.651 62.300 -0.124 0.000 1.027 447 V CB -0.648 30.998 31.823 -0.295 0.000 0.646 447 V HN 0.359 nan 8.190 nan 0.000 0.447 448 R N -0.398 120.078 120.500 -0.040 0.000 2.096 448 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 448 R C 2.376 178.671 176.300 -0.008 0.000 1.127 448 R CA 1.642 57.725 56.100 -0.029 0.000 0.968 448 R CB -0.253 30.037 30.300 -0.017 0.000 0.861 448 R HN 0.651 nan 8.270 nan 0.000 0.440 449 E N 0.953 121.158 120.200 0.009 0.000 2.046 449 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 449 E C 1.915 178.510 176.600 -0.009 0.000 0.982 449 E CA 0.737 57.151 56.400 0.022 0.000 0.800 449 E CB 0.107 29.861 29.700 0.091 0.000 0.756 449 E HN 0.247 nan 8.360 nan 0.000 0.449 450 L N 0.907 122.100 121.223 -0.050 0.000 2.201 450 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 450 L C 2.070 178.971 176.870 0.051 0.000 1.105 450 L CA 1.103 55.928 54.840 -0.024 0.000 0.775 450 L CB -0.244 41.793 42.059 -0.036 0.000 0.913 450 L HN 0.185 nan 8.230 nan 0.000 0.440 451 S N -0.756 114.971 115.700 0.045 0.000 2.679 451 S HA 0.268 4.738 4.470 -0.000 0.000 0.233 451 S C 1.279 175.887 174.600 0.013 0.000 0.951 451 S CA 0.174 58.395 58.200 0.035 0.000 0.973 451 S CB 0.219 63.421 63.200 0.003 0.000 0.778 451 S HN 0.506 nan 8.310 nan 0.000 0.477 452 G N 0.814 109.620 108.800 0.011 0.000 2.176 452 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 452 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 452 G C -0.284 174.619 174.900 0.005 0.000 1.024 452 G CA 0.270 45.374 45.100 0.007 0.000 0.755 452 G HN 0.705 nan 8.290 nan 0.000 0.507 453 E N 0.004 120.207 120.200 0.004 0.000 2.214 453 E HA 0.699 5.049 4.350 -0.000 0.000 0.274 453 E C 0.637 177.242 176.600 0.009 0.000 0.977 453 E CA -0.355 56.047 56.400 0.003 0.000 0.827 453 E CB 1.090 30.789 29.700 -0.003 0.000 1.130 453 E HN 0.709 nan 8.360 nan 0.000 0.394 454 A N 3.043 125.867 122.820 0.008 0.000 2.409 454 A HA 0.320 4.640 4.320 -0.000 0.000 0.267 454 A C 0.196 177.788 177.584 0.013 0.000 1.127 454 A CA -0.265 51.779 52.037 0.012 0.000 0.795 454 A CB 0.589 19.595 19.000 0.009 0.000 1.061 454 A HN 0.491 nan 8.150 nan 0.000 0.502 455 V N 1.859 121.785 119.914 0.019 0.000 3.245 455 V HA 0.211 4.330 4.120 -0.000 0.000 0.246 455 V C 1.173 177.284 176.094 0.028 0.000 1.487 455 V CA 0.666 62.976 62.300 0.016 0.000 1.154 455 V CB -0.549 31.278 31.823 0.006 0.000 0.971 455 V HN 1.010 nan 8.190 nan 0.000 0.443 456 A N 0.484 123.328 122.820 0.040 0.000 2.354 456 A HA 0.486 4.806 4.320 -0.000 0.000 0.281 456 A C 1.182 178.779 177.584 0.022 0.000 1.174 456 A CA 0.136 52.200 52.037 0.046 0.000 0.828 456 A CB 0.988 20.018 19.000 0.050 0.000 1.099 456 A HN 0.062 nan 8.150 nan 0.000 0.516 457 V N 3.351 123.286 119.914 0.035 0.000 2.427 457 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 457 V C 2.187 178.234 176.094 -0.077 0.000 1.051 457 V CA 2.016 64.328 62.300 0.020 0.000 1.048 457 V CB -0.609 31.289 31.823 0.126 0.000 0.666 457 V HN 0.853 nan 8.190 nan 0.000 0.456 458 L N -0.344 120.773 121.223 -0.177 0.000 2.622 458 L HA -0.057 4.283 4.340 -0.000 0.000 0.233 458 L C 2.043 178.833 176.870 -0.133 0.000 1.156 458 L CA 0.966 55.648 54.840 -0.264 0.000 0.866 458 L CB -0.358 41.472 42.059 -0.383 0.000 0.980 458 L HN 0.425 nan 8.230 nan 0.000 0.448 459 E N -0.913 119.244 120.200 -0.072 0.000 2.460 459 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 459 E C 0.273 176.855 176.600 -0.029 0.000 1.011 459 E CA -0.155 56.220 56.400 -0.041 0.000 0.912 459 E CB 0.748 30.436 29.700 -0.019 0.000 0.953 459 E HN 0.147 nan 8.360 nan 0.000 0.494 460 V N 3.279 123.176 119.914 -0.028 0.000 2.521 460 V HA -0.019 4.101 4.120 -0.000 0.000 0.286 460 V C 0.453 176.537 176.094 -0.016 0.000 1.034 460 V CA 0.276 62.567 62.300 -0.014 0.000 1.045 460 V CB 0.482 32.302 31.823 -0.005 0.000 0.974 460 V HN 0.228 nan 8.190 nan 0.000 0.480 461 M N 6.156 125.751 119.600 -0.009 0.000 2.200 461 M HA 0.341 4.821 4.480 -0.000 0.000 0.355 461 M C -1.074 175.226 176.300 -0.000 0.000 1.283 461 M CA -2.033 53.263 55.300 -0.006 0.000 1.124 461 M CB -0.501 32.096 32.600 -0.004 0.000 1.625 461 M HN 0.519 nan 8.290 nan 0.000 0.463 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.105 63.100 0.009 0.000 0.800 462 P CB 0.000 31.706 31.700 0.011 0.000 0.726