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 2duu_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYXXXXXX XXXXXXXXXX DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 1.461 116.022 114.554 0.012 0.000 2.886 2 T HA 0.640 4.990 4.350 0.000 0.000 0.330 2 T C -1.811 172.891 174.700 0.004 0.000 1.488 2 T CA -0.674 61.435 62.100 0.016 0.000 1.054 2 T CB 1.429 70.315 68.868 0.030 0.000 1.348 2 T HN 0.498 nan 8.240 nan 0.000 0.489 3 I N 0.794 121.361 120.570 -0.007 0.000 2.562 3 I HA 0.723 4.893 4.170 0.000 0.000 0.301 3 I C -0.164 175.921 176.117 -0.054 0.000 1.003 3 I CA -1.291 59.995 61.300 -0.023 0.000 1.127 3 I CB 1.724 39.711 38.000 -0.021 0.000 1.304 3 I HN 0.516 nan 8.210 nan 0.000 0.446 4 R N 4.056 124.518 120.500 -0.063 0.000 2.267 4 R HA 0.571 4.911 4.340 0.000 0.000 0.319 4 R C -0.871 175.330 176.300 -0.165 0.000 1.067 4 R CA -0.522 55.519 56.100 -0.098 0.000 0.936 4 R CB 1.509 31.770 30.300 -0.065 0.000 1.006 4 R HN 0.505 nan 8.270 nan 0.000 0.452 5 V N 1.934 121.712 119.914 -0.226 0.000 2.630 5 V HA 0.721 4.841 4.120 0.000 0.000 0.305 5 V C -0.150 175.733 176.094 -0.352 0.000 1.046 5 V CA -0.814 61.305 62.300 -0.303 0.000 0.934 5 V CB 1.861 33.488 31.823 -0.327 0.000 1.003 5 V HN 0.893 nan 8.190 nan 0.000 0.451 6 A N 4.546 127.100 122.820 -0.442 0.000 2.374 6 A HA 0.842 5.162 4.320 0.000 0.000 0.305 6 A C -0.955 176.388 177.584 -0.402 0.000 1.053 6 A CA -0.507 51.245 52.037 -0.476 0.000 0.726 6 A CB 0.980 19.430 19.000 -0.917 0.000 1.229 6 A HN 0.732 nan 8.150 nan 0.000 0.431 7 I N 2.378 122.804 120.570 -0.240 0.000 2.307 7 I HA 0.194 4.364 4.170 0.000 0.000 0.289 7 I C -0.072 176.049 176.117 0.006 0.000 1.021 7 I CA -0.507 60.686 61.300 -0.177 0.000 1.224 7 I CB 1.355 39.301 38.000 -0.090 0.000 1.376 7 I HN 0.689 nan 8.210 nan 0.000 0.470 8 N N 5.241 123.947 118.700 0.010 0.000 2.439 8 N HA 0.563 5.303 4.740 0.000 0.000 0.249 8 N C -0.249 175.357 175.510 0.161 0.000 1.003 8 N CA 0.299 53.457 53.050 0.179 0.000 0.942 8 N CB 0.954 39.583 38.487 0.237 0.000 1.115 8 N HN 0.857 nan 8.380 nan 0.000 0.505 9 G N 2.655 111.578 108.800 0.206 0.000 3.355 9 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 9 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 9 G C -0.925 174.138 174.900 0.271 0.000 1.097 9 G CA -0.820 44.398 45.100 0.197 0.000 0.881 9 G HN 0.467 nan 8.290 nan 0.000 0.550 10 F N 3.827 123.816 119.950 0.066 0.000 2.942 10 F HA 0.545 5.072 4.527 0.000 0.000 0.324 10 F C 1.201 177.039 175.800 0.063 0.000 1.265 10 F CA -0.132 57.908 58.000 0.067 0.000 1.255 10 F CB 0.141 39.187 39.000 0.077 0.000 1.048 10 F HN 0.745 nan 8.300 nan 0.000 0.512 11 G N 1.101 109.903 108.800 0.004 0.000 2.546 11 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 11 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 11 G C 1.154 175.979 174.900 -0.125 0.000 1.476 11 G CA -0.217 44.854 45.100 -0.048 0.000 1.064 11 G HN 0.246 nan 8.290 nan 0.000 0.561 12 R N -0.371 120.092 120.500 -0.061 0.000 2.082 12 R HA -0.113 4.227 4.340 0.000 0.000 0.234 12 R C 2.176 178.473 176.300 -0.004 0.000 1.136 12 R CA 1.587 57.669 56.100 -0.030 0.000 0.935 12 R CB -1.434 28.883 30.300 0.029 0.000 0.842 12 R HN 0.421 nan 8.270 nan 0.000 0.430 13 I N 1.501 122.094 120.570 0.038 0.000 2.208 13 I HA -0.136 4.034 4.170 0.000 0.000 0.245 13 I C 2.618 178.779 176.117 0.072 0.000 1.097 13 I CA 1.735 63.092 61.300 0.095 0.000 1.363 13 I CB -1.877 36.196 38.000 0.122 0.000 1.051 13 I HN 0.407 nan 8.210 nan 0.000 0.413 14 G N 0.670 109.475 108.800 0.008 0.000 2.421 14 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 14 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 14 G C 1.958 176.816 174.900 -0.070 0.000 1.171 14 G CA 0.427 45.543 45.100 0.027 0.000 0.775 14 G HN 0.309 nan 8.290 nan 0.000 0.543 15 R N 0.017 120.280 120.500 -0.394 0.000 2.075 15 R HA -0.026 4.315 4.340 0.000 0.000 0.232 15 R C 2.484 178.730 176.300 -0.090 0.000 1.126 15 R CA 1.124 56.946 56.100 -0.464 0.000 0.963 15 R CB -0.220 29.760 30.300 -0.533 0.000 0.858 15 R HN 0.245 nan 8.270 nan 0.000 0.435 16 N N 0.506 119.207 118.700 0.003 0.000 2.120 16 N HA -0.192 4.548 4.740 0.000 0.000 0.188 16 N C 1.486 176.985 175.510 -0.019 0.000 1.024 16 N CA 1.102 54.191 53.050 0.065 0.000 0.852 16 N CB -0.373 38.166 38.487 0.085 0.000 1.003 16 N HN 0.118 nan 8.380 nan 0.000 0.424 17 F N 1.594 121.497 119.950 -0.078 0.000 2.126 17 F HA -0.101 4.426 4.527 0.000 0.000 0.299 17 F C 2.160 177.976 175.800 0.026 0.000 1.096 17 F CA 1.070 59.027 58.000 -0.071 0.000 1.255 17 F CB -0.216 38.744 39.000 -0.067 0.000 0.997 17 F HN -0.019 nan 8.300 nan 0.000 0.479 18 L N -0.413 120.969 121.223 0.265 0.000 2.027 18 L HA -0.210 4.130 4.340 0.000 0.000 0.206 18 L C 2.682 179.729 176.870 0.295 0.000 1.074 18 L CA 1.424 56.473 54.840 0.348 0.000 0.745 18 L CB -0.480 41.870 42.059 0.485 0.000 0.898 18 L HN 0.060 nan 8.230 nan 0.000 0.433 19 R N -1.069 119.470 120.500 0.065 0.000 2.088 19 R HA -0.203 4.137 4.340 0.000 0.000 0.232 19 R C 2.386 178.778 176.300 0.153 0.000 1.136 19 R CA 1.992 58.070 56.100 -0.036 0.000 0.926 19 R CB -0.906 29.372 30.300 -0.036 0.000 0.837 19 R HN 0.407 nan 8.270 nan 0.000 0.429 20 C N -0.629 118.658 119.300 -0.022 0.000 2.376 20 C HA -0.198 4.262 4.460 0.000 0.000 0.275 20 C C 2.349 177.285 174.990 -0.090 0.000 1.200 20 C CA 0.595 59.511 59.018 -0.170 0.000 1.756 20 C CB -1.141 26.287 27.740 -0.520 0.000 2.050 20 C HN 0.683 nan 8.230 nan 0.000 0.460 21 W N 0.627 121.706 121.300 -0.367 0.000 2.333 21 W HA -0.146 4.514 4.660 0.000 0.000 0.316 21 W C 2.089 178.484 176.519 -0.207 0.000 1.215 21 W CA 1.426 58.531 57.345 -0.401 0.000 1.278 21 W CB -0.957 28.150 29.460 -0.589 0.000 1.154 21 W HN 0.303 nan 8.180 nan 0.000 0.486 22 F N 0.860 120.690 119.950 -0.200 0.000 2.269 22 F HA -0.017 4.510 4.527 0.000 0.000 0.301 22 F C 2.591 178.292 175.800 -0.164 0.000 1.082 22 F CA 1.771 59.581 58.000 -0.317 0.000 1.360 22 F CB -1.209 37.820 39.000 0.048 0.000 1.041 22 F HN 0.016 nan 8.300 nan 0.000 0.512 23 G N -0.243 108.639 108.800 0.137 0.000 2.418 23 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 23 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 23 G C 1.059 175.968 174.900 0.015 0.000 1.158 23 G CA -0.015 45.160 45.100 0.126 0.000 0.771 23 G HN 0.145 nan 8.290 nan 0.000 0.545 24 R N 0.240 120.696 120.500 -0.072 0.000 2.694 24 R HA 0.165 4.505 4.340 0.000 0.000 0.268 24 R C 1.568 177.802 176.300 -0.111 0.000 1.061 24 R CA -0.009 56.039 56.100 -0.088 0.000 1.133 24 R CB 0.491 30.724 30.300 -0.111 0.000 1.020 24 R HN 0.388 nan 8.270 nan 0.000 0.475 25 Q N 1.241 120.999 119.800 -0.070 0.000 1.946 25 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 25 Q C -0.068 175.883 176.000 -0.082 0.000 0.979 25 Q CA 1.252 57.016 55.803 -0.065 0.000 0.834 25 Q CB 0.023 28.739 28.738 -0.036 0.000 0.899 25 Q HN 0.548 nan 8.270 nan 0.000 0.431 26 N N -0.127 118.537 118.700 -0.060 0.000 2.482 26 N HA 0.408 5.148 4.740 0.000 0.000 0.279 26 N C -0.909 174.578 175.510 -0.039 0.000 1.182 26 N CA -0.240 52.782 53.050 -0.045 0.000 0.969 26 N CB 1.843 40.317 38.487 -0.022 0.000 1.201 26 N HN -0.053 nan 8.380 nan 0.000 0.523 27 T N -1.217 113.336 114.554 -0.001 0.000 2.977 27 T HA 0.201 4.551 4.350 0.000 0.000 0.345 27 T C -1.590 173.161 174.700 0.085 0.000 1.562 27 T CA -0.655 61.484 62.100 0.066 0.000 1.090 27 T CB 0.707 69.672 68.868 0.163 0.000 1.383 27 T HN 0.435 nan 8.240 nan 0.000 0.484 28 D N 2.995 123.441 120.400 0.077 0.000 2.424 28 D HA 0.277 4.917 4.640 0.000 0.000 0.220 28 D C 0.328 176.663 176.300 0.058 0.000 1.150 28 D CA 0.138 54.170 54.000 0.053 0.000 0.831 28 D CB 0.551 41.366 40.800 0.024 0.000 0.981 28 D HN 0.387 nan 8.370 nan 0.000 0.500 29 L N 0.409 121.700 121.223 0.114 0.000 2.334 29 L HA 0.493 4.833 4.340 0.000 0.000 0.270 29 L C 0.005 176.922 176.870 0.079 0.000 1.018 29 L CA -0.695 54.165 54.840 0.034 0.000 0.811 29 L CB 1.746 43.762 42.059 -0.072 0.000 1.271 29 L HN -0.277 nan 8.230 nan 0.000 0.443 30 E N 1.281 121.410 120.200 -0.118 0.000 2.649 30 E HA 0.228 4.578 4.350 0.000 0.000 0.310 30 E C -1.537 174.884 176.600 -0.299 0.000 1.036 30 E CA -0.418 55.927 56.400 -0.090 0.000 0.772 30 E CB 1.259 30.968 29.700 0.016 0.000 1.513 30 E HN 0.205 nan 8.360 nan 0.000 0.384 31 V N 4.830 124.354 119.914 -0.650 0.000 2.450 31 V HA 0.063 4.183 4.120 0.000 0.000 0.281 31 V C 1.481 177.428 176.094 -0.246 0.000 1.019 31 V CA 0.629 62.623 62.300 -0.510 0.000 1.062 31 V CB 0.572 31.994 31.823 -0.668 0.000 0.979 31 V HN 0.637 nan 8.190 nan 0.000 0.477 32 V N 1.905 121.697 119.914 -0.204 0.000 3.523 32 V HA 0.746 4.866 4.120 0.000 0.000 0.255 32 V C 0.660 176.634 176.094 -0.199 0.000 1.226 32 V CA 0.732 62.933 62.300 -0.165 0.000 1.092 32 V CB 0.212 31.935 31.823 -0.168 0.000 0.817 32 V HN 0.887 nan 8.190 nan 0.000 0.458 33 A N 0.079 122.794 122.820 -0.175 0.000 2.587 33 A HA 0.886 5.206 4.320 0.000 0.000 0.293 33 A C -1.266 176.294 177.584 -0.040 0.000 1.087 33 A CA -0.640 51.334 52.037 -0.105 0.000 0.692 33 A CB 1.781 20.782 19.000 0.002 0.000 1.291 33 A HN 0.336 nan 8.150 nan 0.000 0.407 34 I N 1.069 121.656 120.570 0.027 0.000 2.534 34 I HA 0.279 4.450 4.170 0.000 0.000 0.288 34 I C -0.630 175.570 176.117 0.139 0.000 1.077 34 I CA -0.646 60.665 61.300 0.018 0.000 1.051 34 I CB 2.390 40.273 38.000 -0.196 0.000 1.234 34 I HN 0.685 nan 8.210 nan 0.000 0.425 35 N N 5.653 124.495 118.700 0.237 0.000 2.645 35 N HA 0.165 4.905 4.740 0.000 0.000 0.233 35 N C -0.342 175.274 175.510 0.177 0.000 1.058 35 N CA -0.089 53.117 53.050 0.260 0.000 0.942 35 N CB 0.386 39.090 38.487 0.362 0.000 1.210 35 N HN 0.664 nan 8.380 nan 0.000 0.512 36 N N 0.979 119.746 118.700 0.113 0.000 2.294 36 N HA 0.073 4.813 4.740 0.000 0.000 0.248 36 N C -0.024 175.559 175.510 0.123 0.000 1.300 36 N CA 0.038 53.157 53.050 0.114 0.000 0.925 36 N CB 0.632 39.147 38.487 0.046 0.000 1.188 36 N HN 0.301 nan 8.380 nan 0.000 0.512 37 T N 0.115 114.744 114.554 0.126 0.000 3.085 37 T HA 0.246 4.596 4.350 0.000 0.000 0.264 37 T C -0.532 174.214 174.700 0.076 0.000 1.019 37 T CA -0.209 61.949 62.100 0.097 0.000 0.910 37 T CB 0.189 69.116 68.868 0.097 0.000 1.059 37 T HN 0.361 nan 8.240 nan 0.000 0.542 38 S N 0.755 116.500 115.700 0.074 0.000 2.929 38 S HA 0.378 4.848 4.470 0.000 0.000 0.311 38 S C -1.356 173.267 174.600 0.038 0.000 1.213 38 S CA -1.095 57.136 58.200 0.052 0.000 0.908 38 S CB 0.823 64.056 63.200 0.054 0.000 1.287 38 S HN 0.527 nan 8.310 nan 0.000 0.594 39 D N 0.850 121.261 120.400 0.019 0.000 2.393 39 D HA 0.540 5.180 4.640 0.000 0.000 0.246 39 D C 0.977 177.261 176.300 -0.028 0.000 1.275 39 D CA -0.011 53.990 54.000 0.002 0.000 0.979 39 D CB 0.174 40.967 40.800 -0.012 0.000 1.101 39 D HN 0.515 nan 8.370 nan 0.000 0.505 40 A N -0.628 122.169 122.820 -0.039 0.000 2.067 40 A HA -0.099 4.221 4.320 0.000 0.000 0.217 40 A C 2.090 179.505 177.584 -0.281 0.000 1.156 40 A CA 1.181 53.181 52.037 -0.063 0.000 0.683 40 A CB -0.724 18.320 19.000 0.074 0.000 0.808 40 A HN 0.647 nan 8.150 nan 0.000 0.455 41 R N -1.387 118.763 120.500 -0.584 0.000 2.127 41 R HA -0.003 4.337 4.340 0.000 0.000 0.217 41 R C 1.473 177.570 176.300 -0.339 0.000 1.074 41 R CA 1.633 57.085 56.100 -1.081 0.000 0.991 41 R CB -1.169 28.386 30.300 -1.241 0.000 0.895 41 R HN 0.180 nan 8.270 nan 0.000 0.450 42 T N 1.124 115.589 114.554 -0.148 0.000 2.881 42 T HA -0.011 4.339 4.350 0.000 0.000 0.270 42 T C 1.914 176.707 174.700 0.155 0.000 1.068 42 T CA 1.320 63.439 62.100 0.033 0.000 1.131 42 T CB -0.039 68.854 68.868 0.043 0.000 0.871 42 T HN 0.498 nan 8.240 nan 0.000 0.479 43 A N 1.448 124.328 122.820 0.100 0.000 1.855 43 A HA 0.367 4.687 4.320 0.000 0.000 0.213 43 A C 2.669 180.423 177.584 0.284 0.000 1.195 43 A CA 1.363 53.535 52.037 0.225 0.000 0.610 43 A CB -1.182 17.780 19.000 -0.064 0.000 0.837 43 A HN 0.457 nan 8.150 nan 0.000 0.444 44 A N -0.742 122.160 122.820 0.137 0.000 1.940 44 A HA -0.211 4.109 4.320 0.000 0.000 0.219 44 A C 2.010 179.712 177.584 0.197 0.000 1.176 44 A CA 2.340 54.488 52.037 0.185 0.000 0.631 44 A CB -0.905 18.221 19.000 0.209 0.000 0.814 44 A HN 0.783 nan 8.150 nan 0.000 0.446 45 H N 0.040 119.171 119.070 0.101 0.000 2.253 45 H HA -0.011 4.545 4.556 0.000 0.000 0.299 45 H C 1.708 177.145 175.328 0.181 0.000 1.064 45 H CA 2.093 58.239 56.048 0.163 0.000 1.264 45 H CB -0.429 29.425 29.762 0.154 0.000 1.371 45 H HN 0.312 nan 8.280 nan 0.000 0.493 46 L N -0.112 121.212 121.223 0.169 0.000 2.261 46 L HA -0.146 4.194 4.340 0.000 0.000 0.216 46 L C 2.278 179.163 176.870 0.025 0.000 1.114 46 L CA 0.686 55.572 54.840 0.077 0.000 0.777 46 L CB -0.346 41.801 42.059 0.146 0.000 0.910 46 L HN 0.327 nan 8.230 nan 0.000 0.440 47 L N -0.488 120.803 121.223 0.113 0.000 2.270 47 L HA -0.089 4.251 4.340 0.000 0.000 0.210 47 L C 2.266 179.166 176.870 0.050 0.000 1.104 47 L CA 1.496 56.397 54.840 0.103 0.000 0.804 47 L CB -0.242 42.001 42.059 0.307 0.000 0.937 47 L HN 0.242 nan 8.230 nan 0.000 0.450 48 E N -1.639 118.526 120.200 -0.059 0.000 2.216 48 E HA -0.077 4.273 4.350 0.000 0.000 0.192 48 E C -0.393 175.952 176.600 -0.425 0.000 0.973 48 E CA 0.098 56.352 56.400 -0.244 0.000 0.851 48 E CB 0.118 29.499 29.700 -0.532 0.000 0.804 48 E HN 0.423 nan 8.360 nan 0.000 0.477 49 Y N 1.230 121.479 120.300 -0.085 0.000 2.417 49 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 49 Y C -0.620 175.231 175.900 -0.081 0.000 0.961 49 Y CA -1.187 56.847 58.100 -0.110 0.000 1.215 49 Y CB 1.183 39.502 38.460 -0.236 0.000 1.120 49 Y HN -0.137 nan 8.280 nan 0.000 0.499 50 D N 1.464 121.923 120.400 0.097 0.000 2.425 50 D HA 0.185 4.825 4.640 0.000 0.000 0.240 50 D C 0.240 176.570 176.300 0.050 0.000 1.080 50 D CA -0.102 53.929 54.000 0.052 0.000 0.836 50 D CB 1.732 42.548 40.800 0.026 0.000 1.125 50 D HN 0.481 nan 8.370 nan 0.000 0.525 51 S N 1.448 117.174 115.700 0.044 0.000 2.537 51 S HA -0.053 4.417 4.470 0.000 0.000 0.240 51 S C 1.582 176.195 174.600 0.023 0.000 0.981 51 S CA 0.270 58.490 58.200 0.034 0.000 0.948 51 S CB 0.520 63.741 63.200 0.035 0.000 0.759 51 S HN 0.415 nan 8.310 nan 0.000 0.531 52 V N 0.265 120.191 119.914 0.020 0.000 3.001 52 V HA 0.186 4.306 4.120 0.000 0.000 0.228 52 V C 1.641 177.715 176.094 -0.033 0.000 1.204 52 V CA 0.274 62.577 62.300 0.005 0.000 1.247 52 V CB -0.422 31.421 31.823 0.032 0.000 1.093 52 V HN 0.320 nan 8.190 nan 0.000 0.504 53 L N 1.029 122.225 121.223 -0.043 0.000 2.465 53 L HA 0.364 4.704 4.340 0.000 0.000 0.224 53 L C 1.214 178.037 176.870 -0.077 0.000 1.145 53 L CA 0.955 55.721 54.840 -0.123 0.000 0.834 53 L CB -1.134 40.841 42.059 -0.141 0.000 0.944 53 L HN 0.595 nan 8.230 nan 0.000 0.451 54 G N 0.794 109.584 108.800 -0.017 0.000 2.795 54 G HA2 -0.284 3.676 3.960 0.000 0.000 0.664 54 G HA3 -0.284 3.676 3.960 0.000 0.000 0.664 54 G C -0.236 174.696 174.900 0.052 0.000 1.381 54 G CA -0.462 44.646 45.100 0.014 0.000 0.853 54 G HN 0.325 nan 8.290 nan 0.000 0.545 55 R N -0.745 119.802 120.500 0.078 0.000 2.583 55 R HA 0.258 4.598 4.340 0.000 0.000 0.274 55 R C -0.070 176.280 176.300 0.083 0.000 0.998 55 R CA -0.136 56.010 56.100 0.075 0.000 1.081 55 R CB -0.028 30.325 30.300 0.088 0.000 0.940 55 R HN 0.692 nan 8.270 nan 0.000 0.413 56 F N 4.850 124.734 119.950 -0.111 0.000 2.404 56 F HA 0.279 4.807 4.527 0.000 0.000 0.358 56 F C -0.705 175.037 175.800 -0.097 0.000 1.120 56 F CA -1.227 56.722 58.000 -0.084 0.000 1.144 56 F CB 0.607 39.571 39.000 -0.061 0.000 1.133 56 F HN 0.502 nan 8.300 nan 0.000 0.495 57 N N 5.429 123.810 118.700 -0.531 0.000 2.402 57 N HA 0.585 5.325 4.740 0.000 0.000 0.252 57 N C -0.672 174.340 175.510 -0.829 0.000 1.118 57 N CA -0.002 52.736 53.050 -0.519 0.000 0.945 57 N CB 0.964 39.273 38.487 -0.295 0.000 1.147 57 N HN 0.759 nan 8.380 nan 0.000 0.495 58 A N 1.207 123.638 122.820 -0.648 0.000 2.515 58 A HA 0.342 4.662 4.320 0.000 0.000 0.292 58 A C -1.555 175.846 177.584 -0.304 0.000 1.065 58 A CA -0.901 50.801 52.037 -0.559 0.000 0.641 58 A CB 0.831 19.339 19.000 -0.820 0.000 1.306 58 A HN 0.438 nan 8.150 nan 0.000 0.441 59 D N 1.798 122.061 120.400 -0.228 0.000 2.845 59 D HA 0.220 4.860 4.640 0.000 0.000 0.235 59 D C -0.180 176.070 176.300 -0.084 0.000 1.158 59 D CA 0.380 54.301 54.000 -0.131 0.000 0.990 59 D CB -0.144 40.592 40.800 -0.106 0.000 1.094 59 D HN 0.432 nan 8.370 nan 0.000 0.486 60 I N 1.985 122.518 120.570 -0.062 0.000 2.453 60 I HA -0.081 4.089 4.170 0.000 0.000 0.300 60 I C 0.460 176.615 176.117 0.064 0.000 1.159 60 I CA 0.267 61.583 61.300 0.027 0.000 1.379 60 I CB -0.384 37.654 38.000 0.064 0.000 1.460 60 I HN -0.020 nan 8.210 nan 0.000 0.601 61 S N 6.138 121.871 115.700 0.055 0.000 2.594 61 S HA 0.466 4.936 4.470 0.000 0.000 0.322 61 S C -0.462 174.175 174.600 0.062 0.000 1.085 61 S CA -0.877 57.340 58.200 0.028 0.000 1.116 61 S CB 0.744 63.930 63.200 -0.024 0.000 0.979 61 S HN 0.474 nan 8.310 nan 0.000 0.465 62 Y N 1.131 121.457 120.300 0.043 0.000 2.408 62 Y HA 0.839 5.389 4.550 0.000 0.000 0.324 62 Y C -0.034 175.887 175.900 0.035 0.000 1.302 62 Y CA -0.783 57.343 58.100 0.044 0.000 1.384 62 Y CB 0.400 38.895 38.460 0.059 0.000 1.367 62 Y HN 0.627 nan 8.280 nan 0.000 0.525 63 D N -1.465 119.073 120.400 0.229 0.000 2.732 63 D HA 0.237 4.877 4.640 0.000 0.000 0.292 63 D C 0.580 177.037 176.300 0.263 0.000 1.135 63 D CA -0.417 53.646 54.000 0.104 0.000 1.071 63 D CB 1.270 42.105 40.800 0.059 0.000 1.457 63 D HN 0.544 nan 8.370 nan 0.000 0.547 64 E N -0.268 120.019 120.200 0.146 0.000 2.130 64 E HA -0.137 4.213 4.350 0.000 0.000 0.196 64 E C 0.150 176.829 176.600 0.132 0.000 0.998 64 E CA 1.392 57.878 56.400 0.142 0.000 0.806 64 E CB -0.498 29.254 29.700 0.087 0.000 0.738 64 E HN 0.551 nan 8.360 nan 0.000 0.459 65 N N -1.562 117.207 118.700 0.116 0.000 2.528 65 N HA 0.041 4.781 4.740 0.000 0.000 0.266 65 N C -1.298 174.257 175.510 0.074 0.000 1.528 65 N CA -0.072 53.035 53.050 0.095 0.000 0.959 65 N CB 0.185 38.727 38.487 0.092 0.000 1.430 65 N HN -0.042 nan 8.380 nan 0.000 0.511 66 S N -0.280 115.472 115.700 0.087 0.000 2.333 66 S HA 0.325 4.795 4.470 0.000 0.000 0.250 66 S C -0.249 174.406 174.600 0.092 0.000 0.959 66 S CA -1.162 57.071 58.200 0.054 0.000 1.037 66 S CB -0.699 62.514 63.200 0.021 0.000 1.215 66 S HN 0.466 nan 8.310 nan 0.000 0.410 67 I N 0.679 121.306 120.570 0.095 0.000 2.945 67 I HA 0.761 4.931 4.170 0.000 0.000 0.292 67 I C -0.464 175.721 176.117 0.114 0.000 1.093 67 I CA -0.193 61.192 61.300 0.142 0.000 1.336 67 I CB 1.081 39.157 38.000 0.128 0.000 1.435 67 I HN 0.505 nan 8.210 nan 0.000 0.593 68 T N 4.011 118.636 114.554 0.118 0.000 2.937 68 T HA 0.491 4.841 4.350 0.000 0.000 0.297 68 T C -0.630 174.115 174.700 0.074 0.000 0.991 68 T CA -0.409 61.750 62.100 0.099 0.000 0.990 68 T CB 1.747 70.650 68.868 0.059 0.000 0.991 68 T HN 0.450 nan 8.240 nan 0.000 0.440 69 V N 4.614 124.572 119.914 0.072 0.000 2.409 69 V HA 0.391 4.511 4.120 0.000 0.000 0.291 69 V C 0.097 176.073 176.094 -0.196 0.000 1.020 69 V CA -1.114 61.113 62.300 -0.122 0.000 0.848 69 V CB 1.208 32.830 31.823 -0.335 0.000 0.990 69 V HN 1.008 nan 8.190 nan 0.000 0.430 70 N N 3.921 122.503 118.700 -0.196 0.000 2.686 70 N HA -0.196 4.544 4.740 0.000 0.000 0.261 70 N C 1.023 176.516 175.510 -0.027 0.000 1.001 70 N CA 1.265 54.230 53.050 -0.140 0.000 0.764 70 N CB -0.697 37.665 38.487 -0.208 0.000 0.898 70 N HN 1.566 nan 8.380 nan 0.000 0.544 71 G N -0.166 108.632 108.800 -0.003 0.000 2.338 71 G HA2 -0.319 3.642 3.960 0.000 0.000 0.296 71 G HA3 -0.319 3.642 3.960 0.000 0.000 0.296 71 G C -0.210 174.743 174.900 0.089 0.000 1.040 71 G CA 0.800 45.920 45.100 0.033 0.000 1.004 71 G HN 0.604 nan 8.290 nan 0.000 0.509 72 K N 0.334 120.814 120.400 0.134 0.000 2.695 72 K HA 0.335 4.655 4.320 0.000 0.000 0.255 72 K C -0.187 176.534 176.600 0.201 0.000 1.016 72 K CA -0.602 55.814 56.287 0.216 0.000 0.928 72 K CB 1.384 34.131 32.500 0.411 0.000 1.235 72 K HN 0.164 nan 8.250 nan 0.000 0.467 73 T N 2.876 117.503 114.554 0.122 0.000 2.913 73 T HA 0.520 4.870 4.350 0.000 0.000 0.287 73 T C 0.007 174.741 174.700 0.056 0.000 1.008 73 T CA -0.399 61.750 62.100 0.082 0.000 1.067 73 T CB 0.722 69.611 68.868 0.034 0.000 0.996 73 T HN 0.381 nan 8.240 nan 0.000 0.513 74 M N 2.153 121.769 119.600 0.027 0.000 2.183 74 M HA 0.311 4.791 4.480 0.000 0.000 0.277 74 M C -0.539 175.712 176.300 -0.082 0.000 0.995 74 M CA -0.757 54.521 55.300 -0.037 0.000 0.969 74 M CB 2.138 34.742 32.600 0.007 0.000 1.659 74 M HN 0.366 nan 8.290 nan 0.000 0.462 75 K N 3.344 123.632 120.400 -0.186 0.000 2.489 75 K HA 0.302 4.622 4.320 0.000 0.000 0.278 75 K C -0.686 175.875 176.600 -0.065 0.000 1.000 75 K CA 0.537 56.709 56.287 -0.191 0.000 1.012 75 K CB 0.728 32.910 32.500 -0.530 0.000 0.903 75 K HN 0.614 nan 8.250 nan 0.000 0.485 76 I N 3.431 124.011 120.570 0.017 0.000 2.355 76 I HA 0.214 4.384 4.170 0.000 0.000 0.288 76 I C -0.623 175.573 176.117 0.131 0.000 0.999 76 I CA -0.884 60.445 61.300 0.049 0.000 1.163 76 I CB 1.662 39.663 38.000 0.001 0.000 1.316 76 I HN 0.302 nan 8.210 nan 0.000 0.454 77 V N 7.267 127.295 119.914 0.191 0.000 2.876 77 V HA 0.599 4.719 4.120 0.000 0.000 0.312 77 V C -0.874 175.297 176.094 0.129 0.000 1.085 77 V CA -0.438 61.976 62.300 0.191 0.000 0.945 77 V CB 2.010 34.009 31.823 0.294 0.000 1.017 77 V HN 0.934 nan 8.190 nan 0.000 0.428 78 C N 2.991 122.337 119.300 0.077 0.000 2.534 78 C HA 0.706 5.166 4.460 0.000 0.000 0.309 78 C C -0.795 174.210 174.990 0.024 0.000 1.072 78 C CA -0.865 58.190 59.018 0.063 0.000 1.441 78 C CB -0.538 27.239 27.740 0.061 0.000 1.906 78 C HN 0.802 nan 8.230 nan 0.000 0.429 79 D N 3.074 123.474 120.400 -0.000 0.000 2.408 79 D HA 0.253 4.893 4.640 0.000 0.000 0.243 79 D C 0.885 177.185 176.300 -0.001 0.000 1.075 79 D CA -0.259 53.713 54.000 -0.045 0.000 0.832 79 D CB 1.809 42.520 40.800 -0.148 0.000 1.162 79 D HN 0.681 nan 8.370 nan 0.000 0.515 80 R N 1.980 122.489 120.500 0.016 0.000 2.357 80 R HA -0.032 4.308 4.340 0.000 0.000 0.202 80 R C 0.112 176.460 176.300 0.080 0.000 1.047 80 R CA 0.126 56.261 56.100 0.058 0.000 1.034 80 R CB -1.036 29.288 30.300 0.040 0.000 0.875 80 R HN 0.292 nan 8.270 nan 0.000 0.473 81 N N 0.332 119.027 118.700 -0.009 0.000 2.461 81 N HA 0.251 4.991 4.740 0.000 0.000 0.284 81 N C -2.357 173.015 175.510 -0.230 0.000 1.049 81 N CA -1.999 51.011 53.050 -0.067 0.000 0.889 81 N CB 2.046 40.488 38.487 -0.076 0.000 1.365 81 N HN -0.269 nan 8.380 nan 0.000 0.499 82 P HA -0.192 nan 4.420 nan 0.000 0.216 82 P C 1.363 178.340 177.300 -0.537 0.000 1.153 82 P CA 0.775 63.477 63.100 -0.664 0.000 0.858 82 P CB 0.283 31.313 31.700 -1.116 0.000 0.789 83 L N -0.742 120.248 121.223 -0.389 0.000 2.127 83 L HA -0.174 4.167 4.340 0.000 0.000 0.211 83 L C 1.658 178.352 176.870 -0.294 0.000 1.089 83 L CA 1.909 56.575 54.840 -0.289 0.000 0.757 83 L CB -2.149 39.789 42.059 -0.201 0.000 0.899 83 L HN 0.153 nan 8.230 nan 0.000 0.434 84 N N -0.747 117.773 118.700 -0.299 0.000 2.494 84 N HA -0.001 4.739 4.740 0.000 0.000 0.182 84 N C 0.455 175.719 175.510 -0.411 0.000 1.076 84 N CA -0.237 52.639 53.050 -0.289 0.000 0.908 84 N CB 0.130 38.485 38.487 -0.221 0.000 0.967 84 N HN 0.239 nan 8.380 nan 0.000 0.449 85 L N 2.381 123.246 121.223 -0.597 0.000 2.456 85 L HA 0.126 4.466 4.340 0.000 0.000 0.272 85 L C -1.637 174.704 176.870 -0.881 0.000 1.189 85 L CA -1.286 52.977 54.840 -0.961 0.000 0.846 85 L CB 0.291 41.362 42.059 -1.647 0.000 1.111 85 L HN -0.083 nan 8.230 nan 0.000 0.475 86 P HA -0.018 nan 4.420 nan 0.000 0.220 86 P C 0.478 177.681 177.300 -0.162 0.000 1.778 86 P CA 0.079 62.786 63.100 -0.654 0.000 0.912 86 P CB -0.187 30.811 31.700 -1.169 0.000 1.861 87 W N 1.702 122.921 121.300 -0.135 0.000 2.407 87 W HA -0.132 4.528 4.660 0.000 0.000 0.305 87 W C 2.343 178.878 176.519 0.026 0.000 1.196 87 W CA 0.469 57.820 57.345 0.009 0.000 1.311 87 W CB -0.242 29.238 29.460 0.033 0.000 1.135 87 W HN 0.135 nan 8.180 nan 0.000 0.514 88 K N 0.851 121.386 120.400 0.225 0.000 2.097 88 K HA -0.124 4.196 4.320 0.000 0.000 0.205 88 K C 1.519 178.190 176.600 0.119 0.000 1.050 88 K CA 1.641 58.011 56.287 0.138 0.000 0.938 88 K CB -0.591 31.953 32.500 0.073 0.000 0.718 88 K HN 0.041 nan 8.250 nan 0.000 0.442 89 E N 0.266 120.496 120.200 0.050 0.000 2.070 89 E HA -0.167 4.183 4.350 0.000 0.000 0.197 89 E C 1.006 177.748 176.600 0.236 0.000 1.004 89 E CA 1.581 57.993 56.400 0.020 0.000 0.805 89 E CB -0.035 29.515 29.700 -0.251 0.000 0.744 89 E HN 0.463 nan 8.360 nan 0.000 0.451 90 W N 0.879 122.258 121.300 0.133 0.000 3.388 90 W HA 0.143 4.803 4.660 0.000 0.000 0.324 90 W C 0.001 176.565 176.519 0.075 0.000 1.250 90 W CA 0.073 57.488 57.345 0.116 0.000 1.809 90 W CB -0.536 29.034 29.460 0.182 0.000 1.083 90 W HN 0.065 nan 8.180 nan 0.000 0.685 91 D N 0.968 121.526 120.400 0.265 0.000 2.735 91 D HA -0.204 4.436 4.640 0.000 0.000 0.235 91 D C -0.353 176.004 176.300 0.096 0.000 1.175 91 D CA 0.536 54.625 54.000 0.148 0.000 0.683 91 D CB -0.867 39.998 40.800 0.108 0.000 1.008 91 D HN -0.121 nan 8.370 nan 0.000 0.416 92 I N 1.766 122.391 120.570 0.091 0.000 2.312 92 I HA 0.122 4.292 4.170 0.000 0.000 0.291 92 I C 1.480 177.544 176.117 -0.088 0.000 1.031 92 I CA -0.314 60.943 61.300 -0.071 0.000 1.293 92 I CB 1.202 39.033 38.000 -0.281 0.000 1.403 92 I HN -0.002 nan 8.210 nan 0.000 0.484 93 D N 4.561 124.905 120.400 -0.092 0.000 2.107 93 D HA 0.001 4.641 4.640 0.000 0.000 0.204 93 D C 0.528 176.768 176.300 -0.101 0.000 0.978 93 D CA 1.226 55.192 54.000 -0.058 0.000 0.852 93 D CB 0.254 41.036 40.800 -0.031 0.000 1.008 93 D HN 0.293 nan 8.370 nan 0.000 0.458 94 L N 0.744 121.872 121.223 -0.159 0.000 2.329 94 L HA 0.494 4.834 4.340 0.000 0.000 0.279 94 L C -1.131 175.546 176.870 -0.322 0.000 1.014 94 L CA -0.915 53.808 54.840 -0.195 0.000 0.814 94 L CB 2.032 43.998 42.059 -0.156 0.000 1.257 94 L HN -0.177 nan 8.230 nan 0.000 0.424 95 V N 6.609 126.317 119.914 -0.344 0.000 2.448 95 V HA 0.516 4.636 4.120 0.000 0.000 0.295 95 V C -0.548 175.312 176.094 -0.391 0.000 1.025 95 V CA -0.640 61.386 62.300 -0.456 0.000 0.859 95 V CB 1.627 33.123 31.823 -0.544 0.000 0.988 95 V HN 0.635 nan 8.190 nan 0.000 0.431 96 I N 5.671 125.981 120.570 -0.432 0.000 2.294 96 I HA 0.306 4.476 4.170 0.000 0.000 0.295 96 I C 0.416 176.354 176.117 -0.298 0.000 1.098 96 I CA 0.007 61.047 61.300 -0.435 0.000 1.277 96 I CB 0.676 38.228 38.000 -0.747 0.000 1.434 96 I HN 0.749 nan 8.210 nan 0.000 0.498 97 E N 5.541 125.612 120.200 -0.215 0.000 2.003 97 E HA 0.140 4.490 4.350 0.000 0.000 0.279 97 E C 0.168 176.755 176.600 -0.022 0.000 1.132 97 E CA -0.118 56.222 56.400 -0.101 0.000 0.888 97 E CB 0.357 30.030 29.700 -0.046 0.000 1.056 97 E HN 0.486 nan 8.360 nan 0.000 0.399 98 S N 1.830 117.533 115.700 0.005 0.000 2.558 98 S HA 0.116 4.586 4.470 0.000 0.000 0.238 98 S C 0.554 175.186 174.600 0.053 0.000 1.183 98 S CA -0.028 58.189 58.200 0.029 0.000 1.185 98 S CB -0.065 63.141 63.200 0.010 0.000 1.003 98 S HN 0.407 nan 8.310 nan 0.000 0.478 99 T N -3.580 111.016 114.554 0.069 0.000 3.003 99 T HA 0.477 4.827 4.350 0.000 0.000 0.261 99 T C 1.694 176.383 174.700 -0.018 0.000 1.003 99 T CA 0.618 62.745 62.100 0.044 0.000 0.917 99 T CB -0.123 68.797 68.868 0.087 0.000 1.084 99 T HN 1.351 nan 8.240 nan 0.000 0.522 100 G N 0.882 109.679 108.800 -0.005 0.000 2.196 100 G HA2 -0.323 3.638 3.960 0.000 0.000 0.268 100 G HA3 -0.323 3.638 3.960 0.000 0.000 0.268 100 G C 0.911 175.755 174.900 -0.094 0.000 0.975 100 G CA 0.683 45.762 45.100 -0.035 0.000 0.648 100 G HN 0.904 nan 8.290 nan 0.000 0.538 101 V N -0.909 118.886 119.914 -0.198 0.000 3.125 101 V HA 0.542 4.662 4.120 0.000 0.000 0.249 101 V C 0.689 176.489 176.094 -0.489 0.000 1.113 101 V CA 0.940 62.990 62.300 -0.416 0.000 1.106 101 V CB -0.065 31.355 31.823 -0.673 0.000 0.768 101 V HN 0.325 nan 8.190 nan 0.000 0.468 102 F N 0.813 120.799 119.950 0.061 0.000 2.366 102 F HA 0.390 4.917 4.527 0.000 0.000 0.357 102 F C 0.721 176.558 175.800 0.062 0.000 1.107 102 F CA -0.326 57.717 58.000 0.072 0.000 1.208 102 F CB 1.274 40.348 39.000 0.124 0.000 1.464 102 F HN 0.025 nan 8.300 nan 0.000 0.501 103 V N -1.637 118.372 119.914 0.158 0.000 3.427 103 V HA 0.208 4.328 4.120 0.000 0.000 0.305 103 V C 0.567 176.715 176.094 0.091 0.000 1.412 103 V CA -0.027 62.336 62.300 0.105 0.000 1.086 103 V CB -0.636 31.219 31.823 0.052 0.000 0.964 103 V HN 0.488 nan 8.190 nan 0.000 0.439 104 T N -2.929 111.693 114.554 0.114 0.000 2.943 104 T HA 0.780 5.130 4.350 0.000 0.000 0.284 104 T C 1.370 176.128 174.700 0.098 0.000 1.015 104 T CA 0.142 62.295 62.100 0.089 0.000 1.042 104 T CB 1.961 70.879 68.868 0.084 0.000 1.055 104 T HN 0.431 nan 8.240 nan 0.000 0.500 105 A N 1.044 123.913 122.820 0.082 0.000 1.948 105 A HA -0.113 4.207 4.320 0.000 0.000 0.220 105 A C 2.254 179.886 177.584 0.081 0.000 1.177 105 A CA 1.358 53.448 52.037 0.088 0.000 0.636 105 A CB -0.771 18.284 19.000 0.091 0.000 0.815 105 A HN 0.916 nan 8.150 nan 0.000 0.449 106 E N -0.621 119.622 120.200 0.072 0.000 2.001 106 E HA -0.145 4.205 4.350 0.000 0.000 0.195 106 E C 2.326 178.960 176.600 0.056 0.000 1.002 106 E CA 1.252 57.686 56.400 0.057 0.000 0.819 106 E CB -0.941 28.790 29.700 0.052 0.000 0.769 106 E HN 0.539 nan 8.360 nan 0.000 0.454 107 G N 1.501 110.359 108.800 0.097 0.000 2.476 107 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 107 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 107 G C 1.770 176.686 174.900 0.027 0.000 1.164 107 G CA 1.757 46.925 45.100 0.113 0.000 0.768 107 G HN 0.383 nan 8.290 nan 0.000 0.560 108 A N 0.516 123.418 122.820 0.135 0.000 1.986 108 A HA -0.018 4.302 4.320 0.000 0.000 0.220 108 A C 2.623 180.282 177.584 0.126 0.000 1.171 108 A CA 2.240 54.376 52.037 0.165 0.000 0.640 108 A CB -0.524 18.566 19.000 0.150 0.000 0.811 108 A HN 0.320 nan 8.150 nan 0.000 0.451 109 S N -0.524 115.215 115.700 0.064 0.000 2.481 109 S HA -0.079 4.391 4.470 0.000 0.000 0.231 109 S C 1.691 176.292 174.600 0.001 0.000 0.996 109 S CA 1.102 59.332 58.200 0.050 0.000 0.942 109 S CB -0.163 63.059 63.200 0.036 0.000 0.768 109 S HN 0.653 nan 8.310 nan 0.000 0.520 110 K N 0.642 120.979 120.400 -0.104 0.000 2.160 110 K HA -0.133 4.188 4.320 0.000 0.000 0.206 110 K C 1.675 178.153 176.600 -0.203 0.000 1.047 110 K CA 1.151 57.303 56.287 -0.225 0.000 0.930 110 K CB -0.244 31.987 32.500 -0.448 0.000 0.720 110 K HN 0.488 nan 8.250 nan 0.000 0.450 111 H N 0.279 119.325 119.070 -0.041 0.000 2.457 111 H HA -0.008 4.549 4.556 0.000 0.000 0.294 111 H C 2.097 177.547 175.328 0.204 0.000 1.064 111 H CA 1.050 57.196 56.048 0.164 0.000 1.330 111 H CB 0.075 29.965 29.762 0.213 0.000 1.395 111 H HN 0.195 nan 8.280 nan 0.000 0.541 112 I N 0.716 121.399 120.570 0.187 0.000 2.277 112 I HA -0.229 3.941 4.170 0.000 0.000 0.243 112 I C 2.441 178.607 176.117 0.081 0.000 1.094 112 I CA 0.837 62.213 61.300 0.126 0.000 1.393 112 I CB -0.212 37.836 38.000 0.079 0.000 1.078 112 I HN 0.173 nan 8.210 nan 0.000 0.417 113 Q N 0.945 120.762 119.800 0.028 0.000 2.135 113 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 113 Q C 2.359 178.349 176.000 -0.017 0.000 0.981 113 Q CA 1.723 57.521 55.803 -0.009 0.000 0.856 113 Q CB -0.382 28.328 28.738 -0.048 0.000 0.902 113 Q HN 0.565 nan 8.270 nan 0.000 0.425 114 A N 0.126 122.931 122.820 -0.026 0.000 2.125 114 A HA 0.069 4.389 4.320 0.000 0.000 0.219 114 A C 1.657 179.274 177.584 0.054 0.000 1.156 114 A CA 1.395 53.387 52.037 -0.075 0.000 0.671 114 A CB -0.281 18.581 19.000 -0.230 0.000 0.794 114 A HN 0.546 nan 8.150 nan 0.000 0.459 115 G N -3.276 105.609 108.800 0.142 0.000 2.227 115 G HA2 0.265 4.225 3.960 0.000 0.000 0.168 115 G HA3 0.265 4.225 3.960 0.000 0.000 0.168 115 G C 0.253 175.273 174.900 0.201 0.000 1.006 115 G CA 0.048 45.246 45.100 0.162 0.000 0.684 115 G HN 1.393 nan 8.290 nan 0.000 0.489 116 A N 0.305 123.275 122.820 0.250 0.000 2.316 116 A HA 0.794 5.114 4.320 0.000 0.000 0.284 116 A C 1.154 178.782 177.584 0.073 0.000 1.115 116 A CA 0.549 52.654 52.037 0.115 0.000 0.812 116 A CB 0.734 19.756 19.000 0.038 0.000 1.064 116 A HN 0.224 nan 8.150 nan 0.000 0.489 117 K N 0.453 120.871 120.400 0.030 0.000 2.020 117 K HA 0.011 4.331 4.320 0.000 0.000 0.206 117 K C 0.575 177.186 176.600 0.018 0.000 1.038 117 K CA 1.197 57.507 56.287 0.037 0.000 0.947 117 K CB -0.037 32.495 32.500 0.053 0.000 0.744 117 K HN 0.626 nan 8.250 nan 0.000 0.442 118 K N 0.859 121.252 120.400 -0.012 0.000 2.259 118 K HA 0.299 4.619 4.320 0.000 0.000 0.252 118 K C -1.501 175.066 176.600 -0.055 0.000 0.936 118 K CA -0.513 55.758 56.287 -0.027 0.000 0.810 118 K CB 2.063 34.536 32.500 -0.044 0.000 1.143 118 K HN -0.210 nan 8.250 nan 0.000 0.427 119 V N 4.760 124.655 119.914 -0.031 0.000 2.448 119 V HA 0.382 4.502 4.120 0.000 0.000 0.295 119 V C -1.215 174.846 176.094 -0.055 0.000 1.025 119 V CA -0.951 61.309 62.300 -0.066 0.000 0.859 119 V CB 1.324 33.140 31.823 -0.012 0.000 0.988 119 V HN 0.642 nan 8.190 nan 0.000 0.431 120 L N 7.311 128.469 121.223 -0.109 0.000 2.277 120 L HA 0.592 4.932 4.340 0.000 0.000 0.284 120 L C -0.293 176.530 176.870 -0.077 0.000 1.028 120 L CA -0.046 54.740 54.840 -0.089 0.000 0.835 120 L CB 0.755 42.733 42.059 -0.135 0.000 1.215 120 L HN 0.525 nan 8.230 nan 0.000 0.425 121 I N 4.515 125.075 120.570 -0.016 0.000 2.452 121 I HA 0.109 4.279 4.170 0.000 0.000 0.287 121 I C 0.795 176.940 176.117 0.046 0.000 1.079 121 I CA -0.038 61.273 61.300 0.018 0.000 1.387 121 I CB 0.984 39.012 38.000 0.046 0.000 1.404 121 I HN 0.715 nan 8.210 nan 0.000 0.522 122 T N 3.039 117.634 114.554 0.068 0.000 3.341 122 T HA 0.654 5.004 4.350 0.000 0.000 0.234 122 T C -0.006 174.833 174.700 0.232 0.000 0.890 122 T CA -0.497 61.718 62.100 0.192 0.000 0.952 122 T CB -0.259 68.718 68.868 0.181 0.000 1.146 122 T HN 0.714 nan 8.240 nan 0.000 0.591 123 A N 1.088 124.003 122.820 0.157 0.000 2.586 123 A HA 0.733 5.053 4.320 0.000 0.000 0.291 123 A C -3.266 174.352 177.584 0.057 0.000 1.062 123 A CA -1.726 50.353 52.037 0.071 0.000 0.666 123 A CB 0.471 19.488 19.000 0.028 0.000 1.281 123 A HN 0.213 nan 8.150 nan 0.000 0.421 124 P HA 0.326 nan 4.420 nan 0.000 0.268 124 P C 0.381 177.687 177.300 0.010 0.000 1.204 124 P CA 0.604 63.710 63.100 0.010 0.000 0.768 124 P CB 0.701 32.397 31.700 -0.007 0.000 0.842 125 G N 2.880 111.680 108.800 -0.001 0.000 2.442 125 G HA2 0.228 4.188 3.960 0.000 0.000 0.249 125 G HA3 0.228 4.188 3.960 0.000 0.000 0.249 125 G C -0.472 174.430 174.900 0.004 0.000 1.263 125 G CA -0.173 44.929 45.100 0.003 0.000 0.846 125 G HN 0.245 nan 8.290 nan 0.000 0.555 126 K N 1.162 121.574 120.400 0.019 0.000 2.240 126 K HA 0.566 4.886 4.320 0.000 0.000 0.271 126 K C 0.188 176.802 176.600 0.023 0.000 1.018 126 K CA 0.320 56.617 56.287 0.017 0.000 0.874 126 K CB 0.763 33.276 32.500 0.022 0.000 1.098 126 K HN 1.480 nan 8.250 nan 0.000 0.458 127 A N 3.366 126.195 122.820 0.016 0.000 2.434 127 A HA -0.167 4.153 4.320 0.000 0.000 0.686 127 A C -0.196 177.404 177.584 0.027 0.000 0.138 127 A CA 0.556 52.606 52.037 0.021 0.000 0.027 127 A CB -1.121 17.895 19.000 0.027 0.000 3.972 127 A HN 0.794 nan 8.150 nan 0.000 0.548 128 E N 0.241 120.457 120.200 0.028 0.000 2.516 128 E HA 0.264 4.614 4.350 0.000 0.000 0.270 128 E C 1.506 178.152 176.600 0.078 0.000 1.130 128 E CA 1.643 58.071 56.400 0.046 0.000 1.023 128 E CB 0.105 29.835 29.700 0.050 0.000 1.004 128 E HN 2.367 nan 8.360 nan 0.000 0.463 129 G N -0.438 108.445 108.800 0.138 0.000 2.231 129 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 129 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 129 G C -0.079 174.983 174.900 0.269 0.000 0.996 129 G CA -0.039 45.180 45.100 0.199 0.000 0.645 129 G HN 0.384 nan 8.290 nan 0.000 0.498 130 V N 1.242 121.214 119.914 0.096 0.000 2.532 130 V HA 0.735 4.855 4.120 0.000 0.000 0.295 130 V C 0.964 176.742 176.094 -0.526 0.000 1.041 130 V CA 0.009 62.273 62.300 -0.061 0.000 0.926 130 V CB 1.697 33.489 31.823 -0.051 0.000 0.992 130 V HN 0.788 nan 8.190 nan 0.000 0.457 131 G N 2.003 110.267 108.800 -0.893 0.000 2.404 131 G HA2 0.464 4.424 3.960 0.000 0.000 0.316 131 G HA3 0.464 4.424 3.960 0.000 0.000 0.316 131 G C -0.085 174.409 174.900 -0.676 0.000 1.074 131 G CA -0.196 43.969 45.100 -1.558 0.000 0.989 131 G HN 0.616 nan 8.290 nan 0.000 0.430 132 T N 2.584 116.726 114.554 -0.686 0.000 2.743 132 T HA 0.437 4.787 4.350 0.000 0.000 0.293 132 T C -0.903 173.482 174.700 -0.525 0.000 0.945 132 T CA 0.393 62.260 62.100 -0.389 0.000 1.030 132 T CB 0.314 69.036 68.868 -0.244 0.000 0.912 132 T HN 0.394 nan 8.240 nan 0.000 0.483 133 Y N 0.931 121.188 120.300 -0.072 0.000 2.477 133 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 133 Y C -0.314 175.560 175.900 -0.044 0.000 0.981 133 Y CA -1.294 56.783 58.100 -0.038 0.000 1.033 133 Y CB 1.720 40.169 38.460 -0.019 0.000 1.245 133 Y HN 0.256 nan 8.280 nan 0.000 0.455 134 V N 4.852 124.837 119.914 0.119 0.000 2.357 134 V HA 0.245 4.365 4.120 0.000 0.000 0.281 134 V C -0.256 175.863 176.094 0.042 0.000 1.015 134 V CA -0.880 61.451 62.300 0.053 0.000 0.827 134 V CB 0.759 32.599 31.823 0.027 0.000 1.018 134 V HN 0.591 nan 8.190 nan 0.000 0.432 135 I N 4.189 124.764 120.570 0.007 0.000 2.989 135 I HA 0.038 4.208 4.170 0.000 0.000 0.311 135 I C 1.589 177.709 176.117 0.005 0.000 1.221 135 I CA 1.998 63.291 61.300 -0.010 0.000 1.449 135 I CB -0.542 37.429 38.000 -0.049 0.000 1.325 135 I HN 0.971 nan 8.210 nan 0.000 0.557 136 G N 4.350 113.158 108.800 0.013 0.000 2.225 136 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 136 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 136 G C 0.648 175.563 174.900 0.026 0.000 0.988 136 G CA 0.320 45.430 45.100 0.017 0.000 0.625 136 G HN 0.471 nan 8.290 nan 0.000 0.527 137 V N 0.451 120.385 119.914 0.033 0.000 3.090 137 V HA 0.254 4.374 4.120 0.000 0.000 0.237 137 V C 1.418 177.541 176.094 0.048 0.000 1.209 137 V CA 1.682 64.003 62.300 0.034 0.000 1.209 137 V CB 0.415 32.252 31.823 0.024 0.000 0.971 137 V HN 0.737 nan 8.190 nan 0.000 0.477 138 N N -0.168 118.576 118.700 0.073 0.000 2.286 138 N HA -0.053 4.687 4.740 0.000 0.000 0.245 138 N C 0.614 176.244 175.510 0.199 0.000 1.363 138 N CA 0.620 53.733 53.050 0.106 0.000 0.822 138 N CB -0.312 38.216 38.487 0.069 0.000 1.345 138 N HN 0.515 nan 8.380 nan 0.000 0.494 139 D N -0.288 120.209 120.400 0.161 0.000 2.350 139 D HA -0.089 4.551 4.640 0.000 0.000 0.216 139 D C 1.161 177.560 176.300 0.164 0.000 0.968 139 D CA 0.386 54.482 54.000 0.160 0.000 0.894 139 D CB 0.180 40.999 40.800 0.031 0.000 0.909 139 D HN 0.220 nan 8.370 nan 0.000 0.520 140 S N 1.273 117.058 115.700 0.142 0.000 2.383 140 S HA -0.176 4.295 4.470 0.000 0.000 0.227 140 S C 1.570 176.262 174.600 0.154 0.000 1.026 140 S CA 1.007 59.280 58.200 0.121 0.000 0.981 140 S CB -0.351 62.900 63.200 0.084 0.000 0.818 140 S HN 0.530 nan 8.310 nan 0.000 0.472 141 E N -0.165 120.152 120.200 0.194 0.000 2.359 141 E HA 0.024 4.374 4.350 0.000 0.000 0.187 141 E C -0.235 176.546 176.600 0.302 0.000 1.081 141 E CA -0.568 55.951 56.400 0.198 0.000 0.929 141 E CB -0.406 29.390 29.700 0.161 0.000 1.086 141 E HN 0.705 nan 8.360 nan 0.000 0.462 142 Y N 2.344 122.762 120.300 0.196 0.000 2.436 142 Y HA 0.205 4.755 4.550 0.000 0.000 0.336 142 Y C -0.427 175.522 175.900 0.081 0.000 1.049 142 Y CA -0.568 57.605 58.100 0.121 0.000 1.294 142 Y CB 0.528 38.850 38.460 -0.229 0.000 1.179 142 Y HN -0.111 nan 8.280 nan 0.000 0.520 143 R N 5.350 125.523 120.500 -0.546 0.000 2.480 143 R HA 0.113 4.453 4.340 0.000 0.000 0.306 143 R C 1.012 176.911 176.300 -0.670 0.000 0.958 143 R CA -0.806 55.037 56.100 -0.429 0.000 0.861 143 R CB 0.989 31.204 30.300 -0.142 0.000 1.171 143 R HN 0.849 nan 8.270 nan 0.000 0.445 144 H N 3.583 122.327 119.070 -0.543 0.000 2.390 144 H HA -0.155 4.401 4.556 0.000 0.000 0.298 144 H C 0.954 176.179 175.328 -0.172 0.000 1.106 144 H CA 2.252 58.112 56.048 -0.314 0.000 1.297 144 H CB 0.683 30.395 29.762 -0.083 0.000 1.375 144 H HN 0.620 nan 8.280 nan 0.000 0.509 145 E N 0.260 120.443 120.200 -0.029 0.000 2.478 145 E HA -0.058 4.292 4.350 0.000 0.000 0.194 145 E C 1.234 177.748 176.600 -0.143 0.000 1.045 145 E CA 0.450 56.827 56.400 -0.039 0.000 0.868 145 E CB -0.234 29.478 29.700 0.020 0.000 0.885 145 E HN 0.435 nan 8.360 nan 0.000 0.505 146 D N 0.535 120.829 120.400 -0.177 0.000 2.087 146 D HA -0.040 4.600 4.640 0.000 0.000 0.192 146 D C -0.156 175.808 176.300 -0.560 0.000 0.993 146 D CA 1.261 55.063 54.000 -0.329 0.000 0.828 146 D CB -0.021 40.721 40.800 -0.096 0.000 0.968 146 D HN 0.144 nan 8.370 nan 0.000 0.448 147 F N -2.022 117.913 119.950 -0.025 0.000 2.576 147 F HA 0.601 5.128 4.527 0.000 0.000 0.313 147 F C 0.742 176.526 175.800 -0.028 0.000 1.078 147 F CA -1.076 56.928 58.000 0.007 0.000 0.921 147 F CB 1.908 40.956 39.000 0.081 0.000 1.232 147 F HN -0.201 nan 8.300 nan 0.000 0.459 148 A N 0.806 123.723 122.820 0.163 0.000 2.147 148 A HA 0.429 4.749 4.320 0.000 0.000 0.211 148 A C 0.008 177.652 177.584 0.099 0.000 1.160 148 A CA 0.389 52.471 52.037 0.074 0.000 0.781 148 A CB 0.067 19.097 19.000 0.049 0.000 0.842 148 A HN 0.406 nan 8.150 nan 0.000 0.475 149 V N 2.664 122.675 119.914 0.161 0.000 2.325 149 V HA 0.374 4.494 4.120 0.000 0.000 0.280 149 V C -0.413 175.748 176.094 0.112 0.000 1.016 149 V CA -0.501 61.870 62.300 0.117 0.000 0.818 149 V CB 0.763 32.651 31.823 0.108 0.000 1.019 149 V HN 0.448 nan 8.190 nan 0.000 0.434 150 I N 1.384 122.010 120.570 0.094 0.000 2.607 150 I HA 0.883 5.053 4.170 0.000 0.000 0.305 150 I C -0.007 176.142 176.117 0.054 0.000 0.995 150 I CA -0.171 61.190 61.300 0.101 0.000 1.148 150 I CB 2.117 40.240 38.000 0.205 0.000 1.323 150 I HN 0.478 nan 8.210 nan 0.000 0.461 151 S N 2.547 118.275 115.700 0.048 0.000 2.689 151 S HA 0.416 4.887 4.470 0.000 0.000 0.306 151 S C -0.095 174.548 174.600 0.071 0.000 1.104 151 S CA -0.769 57.453 58.200 0.037 0.000 0.973 151 S CB 1.564 64.762 63.200 -0.004 0.000 1.121 151 S HN 0.894 nan 8.310 nan 0.000 0.523 152 N N 0.556 119.301 118.700 0.075 0.000 2.241 152 N HA 0.452 5.193 4.740 0.000 0.000 0.238 152 N C 0.075 175.680 175.510 0.159 0.000 1.244 152 N CA 0.402 53.492 53.050 0.066 0.000 0.880 152 N CB 0.428 38.878 38.487 -0.061 0.000 1.179 152 N HN 0.919 nan 8.380 nan 0.000 0.513 153 A N 0.199 123.093 122.820 0.124 0.000 6.226 153 A HA -0.220 4.100 4.320 0.000 0.000 0.254 153 A C 0.156 177.832 177.584 0.153 0.000 2.160 153 A CA 0.615 52.712 52.037 0.100 0.000 0.705 153 A CB -1.790 17.249 19.000 0.064 0.000 1.036 153 A HN 0.527 nan 8.150 nan 0.000 0.366 154 S N -1.362 114.356 115.700 0.031 0.000 2.687 154 S HA 0.493 4.963 4.470 0.000 0.000 0.283 154 S C 1.368 175.860 174.600 -0.181 0.000 1.170 154 S CA -0.043 58.071 58.200 -0.144 0.000 1.008 154 S CB 0.968 64.091 63.200 -0.128 0.000 1.026 154 S HN 2.253 nan 8.310 nan 0.000 0.541 155 C N -0.232 118.779 119.300 -0.483 0.000 2.419 155 C HA 0.001 4.461 4.460 0.000 0.000 0.281 155 C C 2.451 177.233 174.990 -0.347 0.000 1.336 155 C CA 0.791 59.655 59.018 -0.256 0.000 1.770 155 C CB -2.283 25.326 27.740 -0.218 0.000 1.929 155 C HN 0.908 nan 8.230 nan 0.000 0.509 156 T N 1.544 115.895 114.554 -0.338 0.000 2.777 156 T HA -0.127 4.223 4.350 0.000 0.000 0.266 156 T C 1.878 176.393 174.700 -0.308 0.000 1.040 156 T CA 2.318 64.155 62.100 -0.438 0.000 1.141 156 T CB -0.653 68.207 68.868 -0.013 0.000 0.868 156 T HN 0.665 nan 8.240 nan 0.000 0.444 157 T N 2.173 116.635 114.554 -0.153 0.000 2.788 157 T HA -0.069 4.281 4.350 0.000 0.000 0.268 157 T C 1.878 176.534 174.700 -0.075 0.000 1.044 157 T CA 1.073 63.122 62.100 -0.085 0.000 1.139 157 T CB -0.413 68.434 68.868 -0.035 0.000 0.867 157 T HN 0.335 nan 8.240 nan 0.000 0.454 158 N N -0.087 118.580 118.700 -0.056 0.000 2.512 158 N HA -0.001 4.739 4.740 0.000 0.000 0.183 158 N C 1.758 177.230 175.510 -0.063 0.000 1.073 158 N CA 0.327 53.369 53.050 -0.012 0.000 0.911 158 N CB -0.225 38.319 38.487 0.094 0.000 0.964 158 N HN 0.418 nan 8.380 nan 0.000 0.447 159 C N -0.905 118.287 119.300 -0.180 0.000 2.541 159 C HA 0.256 4.716 4.460 0.000 0.000 0.284 159 C C 2.326 177.261 174.990 -0.091 0.000 1.341 159 C CA -0.158 58.764 59.018 -0.161 0.000 1.732 159 C CB -1.003 26.504 27.740 -0.388 0.000 2.126 159 C HN 0.411 nan 8.230 nan 0.000 0.505 160 L N 2.574 123.727 121.223 -0.116 0.000 2.005 160 L HA 0.178 4.518 4.340 0.000 0.000 0.207 160 L C 2.671 179.519 176.870 -0.036 0.000 1.072 160 L CA 2.701 57.502 54.840 -0.066 0.000 0.744 160 L CB -1.335 40.681 42.059 -0.072 0.000 0.895 160 L HN 0.389 nan 8.230 nan 0.000 0.433 161 A N 0.263 123.061 122.820 -0.037 0.000 1.869 161 A HA -0.199 4.121 4.320 0.000 0.000 0.218 161 A C 0.244 177.827 177.584 -0.002 0.000 1.203 161 A CA 2.438 54.463 52.037 -0.020 0.000 0.638 161 A CB -2.248 16.742 19.000 -0.017 0.000 0.831 161 A HN 0.459 nan 8.150 nan 0.000 0.450 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 1.632 178.950 177.300 0.028 0.000 1.153 162 P CA 1.625 64.736 63.100 0.018 0.000 0.858 162 P CB -0.126 31.586 31.700 0.020 0.000 0.789 163 V N -0.049 119.881 119.914 0.027 0.000 2.307 163 V HA -0.222 3.898 4.120 0.000 0.000 0.245 163 V C 2.474 178.600 176.094 0.052 0.000 1.045 163 V CA 2.148 64.474 62.300 0.043 0.000 1.024 163 V CB -1.765 30.078 31.823 0.034 0.000 0.651 163 V HN 0.091 nan 8.190 nan 0.000 0.449 164 A N -0.156 122.685 122.820 0.034 0.000 1.917 164 A HA -0.318 4.002 4.320 0.000 0.000 0.219 164 A C 2.315 179.942 177.584 0.071 0.000 1.182 164 A CA 2.466 54.527 52.037 0.041 0.000 0.633 164 A CB -0.544 18.457 19.000 0.002 0.000 0.819 164 A HN 0.537 nan 8.150 nan 0.000 0.448 165 K N -0.380 120.052 120.400 0.053 0.000 1.969 165 K HA -0.144 4.176 4.320 0.000 0.000 0.216 165 K C 1.893 178.541 176.600 0.080 0.000 1.048 165 K CA 2.014 58.343 56.287 0.071 0.000 0.948 165 K CB -0.516 32.010 32.500 0.043 0.000 0.726 165 K HN 0.205 nan 8.250 nan 0.000 0.442 166 V N 1.619 121.564 119.914 0.052 0.000 2.278 166 V HA -0.303 3.817 4.120 0.000 0.000 0.251 166 V C 2.465 178.578 176.094 0.032 0.000 1.062 166 V CA 1.768 64.084 62.300 0.027 0.000 1.038 166 V CB -0.523 31.323 31.823 0.038 0.000 0.646 166 V HN 0.325 nan 8.190 nan 0.000 0.447 167 L N -0.619 120.673 121.223 0.115 0.000 2.042 167 L HA -0.189 4.151 4.340 0.000 0.000 0.210 167 L C 2.416 179.393 176.870 0.179 0.000 1.076 167 L CA 2.263 57.234 54.840 0.219 0.000 0.749 167 L CB -1.089 41.102 42.059 0.219 0.000 0.893 167 L HN 0.507 nan 8.230 nan 0.000 0.432 168 H N -0.295 118.799 119.070 0.039 0.000 2.326 168 H HA -0.120 4.436 4.556 0.000 0.000 0.301 168 H C 1.726 177.028 175.328 -0.044 0.000 1.081 168 H CA 1.888 57.945 56.048 0.015 0.000 1.334 168 H CB -0.017 29.751 29.762 0.010 0.000 1.385 168 H HN 0.334 nan 8.280 nan 0.000 0.504 169 D N -0.324 120.009 120.400 -0.113 0.000 2.263 169 D HA -0.120 4.520 4.640 0.000 0.000 0.208 169 D C 1.214 177.338 176.300 -0.293 0.000 0.971 169 D CA 0.778 54.660 54.000 -0.198 0.000 0.867 169 D CB -0.007 40.731 40.800 -0.103 0.000 0.929 169 D HN 0.513 nan 8.370 nan 0.000 0.492 170 N N -0.803 117.646 118.700 -0.418 0.000 2.414 170 N HA 0.039 4.779 4.740 0.000 0.000 0.177 170 N C 0.718 175.621 175.510 -1.012 0.000 1.062 170 N CA 0.330 52.907 53.050 -0.788 0.000 0.890 170 N CB 0.402 38.213 38.487 -1.127 0.000 1.070 170 N HN 0.183 nan 8.380 nan 0.000 0.454 171 F N -0.282 119.636 119.950 -0.053 0.000 2.831 171 F HA 0.371 4.899 4.527 0.000 0.000 0.334 171 F C 0.912 176.681 175.800 -0.052 0.000 1.071 171 F CA -0.324 57.653 58.000 -0.039 0.000 1.172 171 F CB 0.190 39.184 39.000 -0.010 0.000 1.054 171 F HN -0.153 nan 8.300 nan 0.000 0.572 172 G N 2.866 111.656 108.800 -0.017 0.000 2.684 172 G HA2 -0.260 3.700 3.960 0.000 0.000 0.229 172 G HA3 -0.260 3.700 3.960 0.000 0.000 0.229 172 G C -0.246 174.758 174.900 0.174 0.000 0.927 172 G CA -0.592 44.465 45.100 -0.071 0.000 1.147 172 G HN 0.281 nan 8.290 nan 0.000 0.402 173 I N 2.197 123.013 120.570 0.410 0.000 2.598 173 I HA 0.075 4.245 4.170 0.000 0.000 0.284 173 I C 1.827 178.054 176.117 0.184 0.000 1.140 173 I CA -0.089 61.368 61.300 0.262 0.000 1.420 173 I CB 0.590 38.708 38.000 0.196 0.000 1.387 173 I HN 0.447 nan 8.210 nan 0.000 0.553 174 I N 5.625 126.258 120.570 0.106 0.000 2.729 174 I HA 0.019 4.189 4.170 0.000 0.000 0.256 174 I C 0.502 176.644 176.117 0.041 0.000 1.115 174 I CA 0.617 61.959 61.300 0.072 0.000 1.446 174 I CB 0.101 38.133 38.000 0.053 0.000 1.176 174 I HN 0.598 nan 8.210 nan 0.000 0.446 175 K N 0.479 120.898 120.400 0.032 0.000 2.572 175 K HA 0.650 4.970 4.320 0.000 0.000 0.263 175 K C -0.986 175.620 176.600 0.010 0.000 0.932 175 K CA -0.852 55.443 56.287 0.013 0.000 0.838 175 K CB 1.907 34.412 32.500 0.009 0.000 1.366 175 K HN 0.006 nan 8.250 nan 0.000 0.425 176 G N 0.182 108.982 108.800 -0.000 0.000 2.694 176 G HA2 0.680 4.640 3.960 0.000 0.000 0.290 176 G HA3 0.680 4.640 3.960 0.000 0.000 0.290 176 G C -1.617 173.276 174.900 -0.012 0.000 1.386 176 G CA -0.679 44.419 45.100 -0.004 0.000 0.872 176 G HN 0.543 nan 8.290 nan 0.000 0.475 177 T N -0.049 114.496 114.554 -0.015 0.000 2.933 177 T HA 0.618 4.968 4.350 0.000 0.000 0.305 177 T C -0.836 173.848 174.700 -0.027 0.000 1.092 177 T CA -0.579 61.509 62.100 -0.020 0.000 1.008 177 T CB 1.470 70.327 68.868 -0.019 0.000 1.102 177 T HN 0.811 nan 8.240 nan 0.000 0.469 178 M N 3.057 122.639 119.600 -0.031 0.000 2.550 178 M HA 0.650 5.130 4.480 0.000 0.000 0.292 178 M C -1.828 174.443 176.300 -0.048 0.000 1.221 178 M CA -0.249 55.027 55.300 -0.040 0.000 0.873 178 M CB 1.842 34.419 32.600 -0.039 0.000 1.727 178 M HN 0.626 nan 8.290 nan 0.000 0.459 179 T N 2.093 116.608 114.554 -0.064 0.000 3.011 179 T HA 0.425 4.775 4.350 0.000 0.000 0.303 179 T C -0.923 173.711 174.700 -0.110 0.000 0.997 179 T CA -0.363 61.690 62.100 -0.079 0.000 1.007 179 T CB 1.470 70.294 68.868 -0.074 0.000 1.017 179 T HN 0.731 nan 8.240 nan 0.000 0.443 180 T N 2.010 116.471 114.554 -0.154 0.000 2.823 180 T HA 0.551 4.902 4.350 0.000 0.000 0.279 180 T C -0.450 174.037 174.700 -0.355 0.000 0.998 180 T CA -0.343 61.614 62.100 -0.238 0.000 0.994 180 T CB 0.782 69.469 68.868 -0.302 0.000 0.960 180 T HN 0.473 nan 8.240 nan 0.000 0.448 181 T N 6.052 120.435 114.554 -0.285 0.000 2.874 181 T HA 0.369 4.719 4.350 0.000 0.000 0.321 181 T C -0.165 174.411 174.700 -0.208 0.000 1.075 181 T CA -0.599 61.367 62.100 -0.224 0.000 0.966 181 T CB -0.076 68.716 68.868 -0.126 0.000 1.001 181 T HN 0.575 nan 8.240 nan 0.000 0.476 182 H N 1.065 120.098 119.070 -0.061 0.000 2.417 182 H HA 0.570 5.126 4.556 0.000 0.000 0.325 182 H C 0.820 176.042 175.328 -0.176 0.000 1.549 182 H CA -0.750 55.218 56.048 -0.133 0.000 1.476 182 H CB 0.767 30.442 29.762 -0.145 0.000 1.732 182 H HN 0.431 nan 8.280 nan 0.000 0.695 183 S N -0.903 114.707 115.700 -0.151 0.000 2.638 183 S HA 0.203 4.673 4.470 0.000 0.000 0.256 183 S C -0.493 173.952 174.600 -0.259 0.000 1.089 183 S CA -0.492 57.583 58.200 -0.210 0.000 1.020 183 S CB 0.152 63.198 63.200 -0.257 0.000 1.252 183 S HN 0.617 nan 8.310 nan 0.000 0.542 202 R N -0.447 120.066 120.500 0.021 0.000 2.950 202 R HA 0.756 5.096 4.340 0.000 0.000 0.253 202 R C 0.267 176.581 176.300 0.023 0.000 1.168 202 R CA -0.318 55.794 56.100 0.019 0.000 1.014 202 R CB 0.635 30.946 30.300 0.018 0.000 1.228 202 R HN 0.612 nan 8.270 nan 0.000 0.487 203 A N 1.159 123.991 122.820 0.020 0.000 2.517 203 A HA 0.222 4.542 4.320 0.000 0.000 0.284 203 A C 1.295 178.896 177.584 0.029 0.000 1.195 203 A CA 0.815 52.865 52.037 0.022 0.000 0.873 203 A CB -0.648 18.362 19.000 0.018 0.000 1.055 203 A HN 0.752 nan 8.150 nan 0.000 0.538 204 A N 3.086 125.928 122.820 0.037 0.000 1.933 204 A HA 0.140 4.460 4.320 0.000 0.000 0.218 204 A C 2.273 179.884 177.584 0.045 0.000 1.175 204 A CA 1.795 53.861 52.037 0.048 0.000 0.628 204 A CB -0.499 18.542 19.000 0.069 0.000 0.814 204 A HN 1.580 nan 8.150 nan 0.000 0.444 205 A N -0.476 122.368 122.820 0.039 0.000 2.168 205 A HA 0.203 4.523 4.320 0.000 0.000 0.215 205 A C 1.623 179.223 177.584 0.026 0.000 1.152 205 A CA 1.625 53.683 52.037 0.034 0.000 0.716 205 A CB -0.505 18.513 19.000 0.031 0.000 0.794 205 A HN 1.184 nan 8.150 nan 0.000 0.465 206 V N -4.333 115.595 119.914 0.023 0.000 3.330 206 V HA 0.347 4.467 4.120 0.000 0.000 0.309 206 V C -0.107 175.998 176.094 0.017 0.000 1.481 206 V CA -0.473 61.838 62.300 0.018 0.000 1.068 206 V CB -1.158 30.674 31.823 0.015 0.000 0.935 206 V HN 0.392 nan 8.190 nan 0.000 0.453 207 N N 0.074 118.787 118.700 0.021 0.000 2.469 207 N HA 0.707 5.447 4.740 0.000 0.000 0.286 207 N C -1.457 174.066 175.510 0.020 0.000 1.275 207 N CA -0.924 52.137 53.050 0.019 0.000 0.790 207 N CB 2.751 41.250 38.487 0.020 0.000 1.446 207 N HN 0.086 nan 8.380 nan 0.000 0.501 208 I N 2.145 122.725 120.570 0.016 0.000 2.354 208 I HA 0.259 4.429 4.170 0.000 0.000 0.286 208 I C -0.734 175.393 176.117 0.016 0.000 1.007 208 I CA -0.713 60.595 61.300 0.014 0.000 1.167 208 I CB 1.305 39.309 38.000 0.007 0.000 1.320 208 I HN 0.128 nan 8.210 nan 0.000 0.458 209 V N 7.984 127.913 119.914 0.024 0.000 2.370 209 V HA 0.297 4.417 4.120 0.000 0.000 0.279 209 V C -2.287 173.824 176.094 0.027 0.000 1.029 209 V CA -1.877 60.440 62.300 0.028 0.000 0.870 209 V CB 1.187 33.034 31.823 0.041 0.000 0.984 209 V HN 0.562 nan 8.190 nan 0.000 0.451 210 P HA 0.183 nan 4.420 nan 0.000 0.231 210 P C 0.297 177.613 177.300 0.026 0.000 1.811 210 P CA 0.226 63.336 63.100 0.016 0.000 1.051 210 P CB 0.187 31.892 31.700 0.008 0.000 1.951 211 T N 1.019 115.600 114.554 0.044 0.000 2.729 211 T HA 0.287 4.637 4.350 0.000 0.000 0.298 211 T C 0.296 175.027 174.700 0.051 0.000 1.013 211 T CA 0.086 62.219 62.100 0.056 0.000 0.957 211 T CB 0.301 69.223 68.868 0.090 0.000 1.130 211 T HN 0.030 nan 8.240 nan 0.000 0.526 212 T N 1.320 115.906 114.554 0.053 0.000 2.929 212 T HA 0.589 4.939 4.350 0.000 0.000 0.284 212 T C -0.507 174.232 174.700 0.065 0.000 1.014 212 T CA -0.476 61.650 62.100 0.044 0.000 1.051 212 T CB 1.460 70.346 68.868 0.029 0.000 1.028 212 T HN 0.689 nan 8.240 nan 0.000 0.485 213 T N -0.240 114.346 114.554 0.054 0.000 2.912 213 T HA 0.608 4.959 4.350 0.000 0.000 0.299 213 T C 0.710 175.429 174.700 0.031 0.000 1.052 213 T CA -0.362 61.779 62.100 0.068 0.000 0.996 213 T CB 1.211 70.135 68.868 0.093 0.000 1.070 213 T HN 0.637 nan 8.240 nan 0.000 0.465 214 G N 1.215 110.029 108.800 0.022 0.000 3.228 214 G HA2 0.442 4.402 3.960 0.000 0.000 0.245 214 G HA3 0.442 4.402 3.960 0.000 0.000 0.245 214 G C 1.417 176.314 174.900 -0.005 0.000 1.051 214 G CA 0.557 45.660 45.100 0.004 0.000 0.809 214 G HN 0.932 nan 8.290 nan 0.000 0.531 215 A N 1.195 124.015 122.820 -0.000 0.000 1.978 215 A HA 0.212 4.532 4.320 0.000 0.000 0.220 215 A C 2.702 180.272 177.584 -0.024 0.000 1.170 215 A CA 2.192 54.219 52.037 -0.016 0.000 0.636 215 A CB -0.499 18.491 19.000 -0.016 0.000 0.810 215 A HN 0.703 nan 8.150 nan 0.000 0.448 216 A N 0.159 122.967 122.820 -0.019 0.000 1.851 216 A HA -0.207 4.113 4.320 0.000 0.000 0.216 216 A C 2.126 179.692 177.584 -0.029 0.000 1.195 216 A CA 1.909 53.931 52.037 -0.025 0.000 0.622 216 A CB -0.505 18.483 19.000 -0.020 0.000 0.831 216 A HN 0.548 nan 8.150 nan 0.000 0.444 217 K N -0.365 120.021 120.400 -0.024 0.000 2.097 217 K HA 0.041 4.361 4.320 0.000 0.000 0.205 217 K C 2.210 178.791 176.600 -0.032 0.000 1.050 217 K CA 0.922 57.193 56.287 -0.027 0.000 0.938 217 K CB -0.326 32.162 32.500 -0.020 0.000 0.718 217 K HN 0.430 nan 8.250 nan 0.000 0.442 218 A N 1.313 124.115 122.820 -0.031 0.000 2.024 218 A HA -0.131 4.189 4.320 0.000 0.000 0.220 218 A C 2.313 179.871 177.584 -0.044 0.000 1.164 218 A CA 1.329 53.344 52.037 -0.036 0.000 0.643 218 A CB -0.664 18.318 19.000 -0.030 0.000 0.806 218 A HN 0.076 nan 8.150 nan 0.000 0.451 219 V N -0.300 119.588 119.914 -0.043 0.000 2.407 219 V HA -0.246 3.874 4.120 0.000 0.000 0.248 219 V C 2.949 179.009 176.094 -0.056 0.000 1.055 219 V CA 1.702 63.973 62.300 -0.048 0.000 1.049 219 V CB -1.184 30.609 31.823 -0.050 0.000 0.662 219 V HN 0.611 nan 8.190 nan 0.000 0.455 220 A N -0.318 122.469 122.820 -0.056 0.000 2.131 220 A HA -0.120 4.200 4.320 0.000 0.000 0.220 220 A C 2.177 179.727 177.584 -0.057 0.000 1.158 220 A CA 1.462 53.464 52.037 -0.058 0.000 0.665 220 A CB -0.437 18.534 19.000 -0.049 0.000 0.795 220 A HN 0.544 nan 8.150 nan 0.000 0.460 221 L N -0.480 120.705 121.223 -0.062 0.000 2.023 221 L HA -0.115 4.225 4.340 0.000 0.000 0.205 221 L C 2.486 179.304 176.870 -0.088 0.000 1.073 221 L CA 1.614 56.406 54.840 -0.081 0.000 0.745 221 L CB -0.622 41.377 42.059 -0.100 0.000 0.900 221 L HN 0.406 nan 8.230 nan 0.000 0.435 222 V N -3.449 116.419 119.914 -0.076 0.000 3.406 222 V HA 0.126 4.246 4.120 0.000 0.000 0.263 222 V C 1.121 177.195 176.094 -0.034 0.000 1.172 222 V CA 0.485 62.750 62.300 -0.059 0.000 1.140 222 V CB -0.112 31.687 31.823 -0.040 0.000 0.784 222 V HN 0.281 nan 8.190 nan 0.000 0.467 223 I N 0.762 121.306 120.570 -0.044 0.000 2.871 223 I HA 0.308 4.478 4.170 0.000 0.000 0.284 223 I C -1.902 174.177 176.117 -0.064 0.000 1.390 223 I CA -1.600 59.672 61.300 -0.046 0.000 0.958 223 I CB 1.701 39.663 38.000 -0.064 0.000 1.618 223 I HN 0.038 nan 8.210 nan 0.000 0.595 224 P HA -0.251 nan 4.420 nan 0.000 0.219 224 P C 1.273 178.545 177.300 -0.046 0.000 1.158 224 P CA 1.687 64.765 63.100 -0.036 0.000 0.895 224 P CB 0.220 31.911 31.700 -0.016 0.000 0.792 225 E N -0.724 119.449 120.200 -0.046 0.000 2.130 225 E HA -0.181 4.169 4.350 0.000 0.000 0.196 225 E C 1.696 178.217 176.600 -0.132 0.000 0.998 225 E CA 0.972 57.341 56.400 -0.051 0.000 0.806 225 E CB -0.637 29.073 29.700 0.017 0.000 0.738 225 E HN 0.349 nan 8.360 nan 0.000 0.459 226 L N 1.074 122.175 121.223 -0.204 0.000 2.599 226 L HA 0.017 4.357 4.340 0.000 0.000 0.230 226 L C 0.879 177.688 176.870 -0.102 0.000 1.141 226 L CA -0.175 54.546 54.840 -0.199 0.000 0.877 226 L CB -0.238 41.684 42.059 -0.228 0.000 1.009 226 L HN -0.088 nan 8.230 nan 0.000 0.447 227 K N 1.575 121.931 120.400 -0.073 0.000 2.473 227 K HA 0.045 4.365 4.320 0.000 0.000 0.277 227 K C 1.192 177.770 176.600 -0.036 0.000 1.052 227 K CA 1.049 57.308 56.287 -0.047 0.000 1.114 227 K CB -0.109 32.371 32.500 -0.033 0.000 0.869 227 K HN 0.256 nan 8.250 nan 0.000 0.481 228 G N 3.938 112.719 108.800 -0.031 0.000 2.168 228 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 228 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 228 G C 0.506 175.393 174.900 -0.022 0.000 0.977 228 G CA 0.874 45.961 45.100 -0.023 0.000 0.659 228 G HN 0.698 nan 8.290 nan 0.000 0.533 229 K N -0.835 119.546 120.400 -0.032 0.000 2.354 229 K HA 0.442 4.762 4.320 0.000 0.000 0.194 229 K C 0.915 177.500 176.600 -0.026 0.000 1.038 229 K CA 0.187 56.457 56.287 -0.027 0.000 1.052 229 K CB 0.647 33.124 32.500 -0.037 0.000 0.861 229 K HN 0.391 nan 8.250 nan 0.000 0.535 230 L N 0.837 122.041 121.223 -0.031 0.000 2.323 230 L HA 0.455 4.795 4.340 0.000 0.000 0.265 230 L C -0.642 176.214 176.870 -0.023 0.000 1.012 230 L CA -1.071 53.753 54.840 -0.028 0.000 0.820 230 L CB 1.657 43.694 42.059 -0.035 0.000 1.334 230 L HN 0.009 nan 8.230 nan 0.000 0.427 231 N N 0.259 118.946 118.700 -0.021 0.000 2.929 231 N HA 0.398 5.138 4.740 0.000 0.000 0.245 231 N C -1.341 174.158 175.510 -0.018 0.000 1.081 231 N CA -0.075 52.965 53.050 -0.017 0.000 1.048 231 N CB 2.385 40.863 38.487 -0.014 0.000 1.629 231 N HN 0.833 nan 8.380 nan 0.000 0.598 232 G N 1.217 110.006 108.800 -0.018 0.000 3.105 232 G HA2 0.829 4.789 3.960 0.000 0.000 0.277 232 G HA3 0.829 4.789 3.960 0.000 0.000 0.277 232 G C -0.523 174.367 174.900 -0.016 0.000 1.375 232 G CA -0.689 44.398 45.100 -0.021 0.000 0.962 232 G HN 0.559 nan 8.290 nan 0.000 0.541 233 I N -3.577 116.979 120.570 -0.024 0.000 3.239 233 I HA 0.936 5.106 4.170 0.000 0.000 0.314 233 I C -0.521 175.574 176.117 -0.037 0.000 1.126 233 I CA -1.584 59.705 61.300 -0.018 0.000 0.973 233 I CB 2.237 40.226 38.000 -0.018 0.000 1.252 233 I HN 0.814 nan 8.210 nan 0.000 0.463 234 A N 2.861 125.665 122.820 -0.026 0.000 2.414 234 A HA 0.853 5.173 4.320 0.000 0.000 0.306 234 A C -1.270 176.287 177.584 -0.045 0.000 1.054 234 A CA -0.625 51.370 52.037 -0.069 0.000 0.724 234 A CB 1.702 20.712 19.000 0.016 0.000 1.267 234 A HN 0.700 nan 8.150 nan 0.000 0.418 235 L N 2.941 124.109 121.223 -0.092 0.000 2.372 235 L HA 0.453 4.793 4.340 0.000 0.000 0.273 235 L C -0.331 176.523 176.870 -0.027 0.000 0.989 235 L CA -0.916 53.898 54.840 -0.043 0.000 0.841 235 L CB 1.550 43.578 42.059 -0.051 0.000 1.225 235 L HN 0.626 nan 8.230 nan 0.000 0.414 236 R N 3.169 123.687 120.500 0.030 0.000 2.248 236 R HA 0.395 4.736 4.340 0.000 0.000 0.328 236 R C -0.431 175.887 176.300 0.029 0.000 1.067 236 R CA -0.340 55.792 56.100 0.054 0.000 0.924 236 R CB 1.133 31.483 30.300 0.085 0.000 1.013 236 R HN 0.459 nan 8.270 nan 0.000 0.454 237 V N 0.829 120.753 119.914 0.016 0.000 2.715 237 V HA 0.534 4.654 4.120 0.000 0.000 0.310 237 V C -2.326 173.779 176.094 0.018 0.000 1.054 237 V CA -2.728 59.580 62.300 0.014 0.000 0.928 237 V CB 2.342 34.169 31.823 0.007 0.000 1.007 237 V HN 0.427 nan 8.190 nan 0.000 0.437 238 P HA 0.154 nan 4.420 nan 0.000 0.246 238 P C 0.252 177.565 177.300 0.023 0.000 1.675 238 P CA 0.478 63.596 63.100 0.029 0.000 0.908 238 P CB -0.783 30.934 31.700 0.028 0.000 1.890 239 T N -2.712 111.852 114.554 0.016 0.000 2.944 239 T HA 0.457 4.807 4.350 0.000 0.000 0.284 239 T C -1.507 173.199 174.700 0.010 0.000 1.010 239 T CA -2.054 60.054 62.100 0.013 0.000 1.025 239 T CB 1.120 69.998 68.868 0.016 0.000 1.079 239 T HN -0.124 nan 8.240 nan 0.000 0.516 240 P HA 0.024 nan 4.420 nan 0.000 0.198 240 P C 0.310 177.618 177.300 0.015 0.000 1.020 240 P CA 0.988 64.096 63.100 0.014 0.000 0.835 240 P CB 0.170 31.871 31.700 0.002 0.000 0.659 241 N N -1.237 117.468 118.700 0.008 0.000 2.291 241 N HA 0.251 4.991 4.740 0.000 0.000 0.244 241 N C -0.721 174.794 175.510 0.008 0.000 1.216 241 N CA 0.082 53.143 53.050 0.019 0.000 0.879 241 N CB 1.760 40.270 38.487 0.039 0.000 1.167 241 N HN 0.024 nan 8.380 nan 0.000 0.515 242 V N 0.474 120.380 119.914 -0.015 0.000 2.733 242 V HA 0.400 4.520 4.120 0.000 0.000 0.306 242 V C -0.304 175.753 176.094 -0.062 0.000 1.084 242 V CA -0.523 61.766 62.300 -0.019 0.000 0.905 242 V CB 2.275 34.131 31.823 0.056 0.000 1.010 242 V HN 0.005 nan 8.190 nan 0.000 0.424 243 S N 2.165 117.670 115.700 -0.326 0.000 2.689 243 S HA 0.839 5.310 4.470 0.000 0.000 0.306 243 S C -0.883 173.483 174.600 -0.390 0.000 1.104 243 S CA -0.621 57.325 58.200 -0.424 0.000 0.973 243 S CB 2.297 65.111 63.200 -0.644 0.000 1.121 243 S HN 0.685 nan 8.310 nan 0.000 0.523 244 V N 1.555 121.333 119.914 -0.225 0.000 2.841 244 V HA 0.691 4.811 4.120 0.000 0.000 0.310 244 V C -1.454 174.587 176.094 -0.089 0.000 1.090 244 V CA -0.493 61.666 62.300 -0.235 0.000 0.930 244 V CB 2.005 33.444 31.823 -0.639 0.000 1.014 244 V HN 0.642 nan 8.190 nan 0.000 0.425 245 V N 4.710 124.596 119.914 -0.047 0.000 2.435 245 V HA 0.489 4.609 4.120 0.000 0.000 0.290 245 V C -0.651 175.365 176.094 -0.130 0.000 1.030 245 V CA -0.432 61.843 62.300 -0.042 0.000 0.881 245 V CB 1.744 33.570 31.823 0.006 0.000 0.983 245 V HN 0.939 nan 8.190 nan 0.000 0.445 246 D N 4.471 124.800 120.400 -0.117 0.000 2.477 246 D HA 0.331 4.971 4.640 0.000 0.000 0.239 246 D C -0.815 175.439 176.300 -0.077 0.000 1.102 246 D CA -0.334 53.597 54.000 -0.114 0.000 0.901 246 D CB 1.192 41.924 40.800 -0.114 0.000 1.026 246 D HN 0.333 nan 8.370 nan 0.000 0.515 247 L N 4.261 125.445 121.223 -0.065 0.000 2.275 247 L HA 0.510 4.850 4.340 0.000 0.000 0.288 247 L C -1.196 175.654 176.870 -0.034 0.000 1.046 247 L CA -0.485 54.330 54.840 -0.042 0.000 0.805 247 L CB 1.615 43.657 42.059 -0.028 0.000 1.193 247 L HN 0.149 nan 8.230 nan 0.000 0.426 248 V N 6.531 126.429 119.914 -0.028 0.000 2.357 248 V HA 0.486 4.606 4.120 0.000 0.000 0.281 248 V C -0.258 175.828 176.094 -0.013 0.000 1.015 248 V CA -0.457 61.829 62.300 -0.023 0.000 0.827 248 V CB 1.510 33.317 31.823 -0.027 0.000 1.018 248 V HN 0.674 nan 8.190 nan 0.000 0.432 249 V N 2.144 122.055 119.914 -0.005 0.000 3.103 249 V HA 0.694 4.814 4.120 0.000 0.000 0.318 249 V C -0.481 175.618 176.094 0.007 0.000 1.114 249 V CA -0.792 61.514 62.300 0.009 0.000 1.020 249 V CB 2.065 33.908 31.823 0.033 0.000 1.085 249 V HN 0.785 nan 8.190 nan 0.000 0.446 250 Q N 1.760 121.571 119.800 0.019 0.000 2.413 250 Q HA 0.558 4.898 4.340 0.000 0.000 0.258 250 Q C -0.552 175.472 176.000 0.041 0.000 1.037 250 Q CA -0.576 55.237 55.803 0.016 0.000 0.764 250 Q CB 1.762 30.508 28.738 0.013 0.000 1.217 250 Q HN 1.063 nan 8.270 nan 0.000 0.490 251 V N 1.378 121.317 119.914 0.042 0.000 3.441 251 V HA 0.309 4.429 4.120 0.000 0.000 0.300 251 V C 0.797 176.931 176.094 0.067 0.000 1.062 251 V CA 0.516 62.869 62.300 0.088 0.000 1.064 251 V CB 1.194 33.092 31.823 0.124 0.000 1.197 251 V HN 0.939 nan 8.190 nan 0.000 0.451 252 E N -0.645 119.606 120.200 0.085 0.000 2.399 252 E HA 0.208 4.558 4.350 0.000 0.000 0.205 252 E C 0.655 177.292 176.600 0.063 0.000 0.906 252 E CA -0.368 56.067 56.400 0.058 0.000 0.998 252 E CB 0.263 29.992 29.700 0.048 0.000 1.002 252 E HN 0.620 nan 8.360 nan 0.000 0.501 253 K N 3.811 124.277 120.400 0.109 0.000 2.250 253 K HA 0.210 4.530 4.320 0.000 0.000 0.285 253 K C -2.302 174.364 176.600 0.110 0.000 1.097 253 K CA -2.653 53.712 56.287 0.131 0.000 0.913 253 K CB 0.902 33.525 32.500 0.205 0.000 1.179 253 K HN 0.085 nan 8.250 nan 0.000 0.462 254 P HA -0.057 nan 4.420 nan 0.000 0.266 254 P C -0.557 176.732 177.300 -0.018 0.000 1.195 254 P CA 0.130 63.228 63.100 -0.003 0.000 0.768 254 P CB 1.098 32.798 31.700 0.001 0.000 0.838 255 T N -0.058 114.434 114.554 -0.103 0.000 2.645 255 T HA 0.726 5.076 4.350 0.000 0.000 0.300 255 T C -0.009 174.615 174.700 -0.126 0.000 1.210 255 T CA -0.888 61.135 62.100 -0.129 0.000 1.034 255 T CB 0.820 69.494 68.868 -0.323 0.000 1.537 255 T HN 0.476 nan 8.240 nan 0.000 0.492 256 I N -1.775 118.730 120.570 -0.108 0.000 2.846 256 I HA 0.586 4.756 4.170 0.000 0.000 0.307 256 I C 1.162 177.231 176.117 -0.081 0.000 1.053 256 I CA -1.114 60.142 61.300 -0.074 0.000 1.050 256 I CB 1.793 39.774 38.000 -0.032 0.000 1.239 256 I HN 0.647 nan 8.210 nan 0.000 0.439 257 T N 0.700 115.220 114.554 -0.056 0.000 2.653 257 T HA -0.215 4.135 4.350 0.000 0.000 0.268 257 T C 1.575 176.272 174.700 -0.005 0.000 1.035 257 T CA 2.265 64.344 62.100 -0.036 0.000 1.154 257 T CB -0.306 68.554 68.868 -0.013 0.000 0.862 257 T HN 0.780 nan 8.240 nan 0.000 0.441 258 E N 0.897 121.102 120.200 0.008 0.000 2.085 258 E HA -0.212 4.138 4.350 0.000 0.000 0.194 258 E C 2.275 178.896 176.600 0.034 0.000 0.994 258 E CA 1.339 57.758 56.400 0.031 0.000 0.801 258 E CB -0.209 29.508 29.700 0.028 0.000 0.743 258 E HN 0.631 nan 8.360 nan 0.000 0.453 259 Q N 0.093 119.905 119.800 0.019 0.000 2.119 259 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 259 Q C 2.248 178.307 176.000 0.099 0.000 0.972 259 Q CA 1.373 57.209 55.803 0.054 0.000 0.847 259 Q CB 0.216 28.985 28.738 0.051 0.000 0.903 259 Q HN 0.161 nan 8.270 nan 0.000 0.433 260 V N 1.217 121.140 119.914 0.014 0.000 2.270 260 V HA -0.287 3.834 4.120 0.000 0.000 0.245 260 V C 1.737 177.898 176.094 0.112 0.000 1.043 260 V CA 2.226 64.560 62.300 0.057 0.000 1.014 260 V CB -0.837 30.946 31.823 -0.066 0.000 0.645 260 V HN 0.473 nan 8.190 nan 0.000 0.447 261 N N -0.453 118.304 118.700 0.096 0.000 2.258 261 N HA -0.247 4.493 4.740 0.000 0.000 0.187 261 N C 1.938 177.413 175.510 -0.060 0.000 1.012 261 N CA 1.269 54.400 53.050 0.134 0.000 0.870 261 N CB -0.075 38.555 38.487 0.238 0.000 0.977 261 N HN 0.594 nan 8.380 nan 0.000 0.434 262 E N 0.604 120.795 120.200 -0.014 0.000 2.047 262 E HA -0.162 4.188 4.350 0.000 0.000 0.191 262 E C 2.130 178.684 176.600 -0.076 0.000 0.987 262 E CA 1.370 57.734 56.400 -0.060 0.000 0.799 262 E CB 0.150 29.855 29.700 0.010 0.000 0.752 262 E HN 0.310 nan 8.360 nan 0.000 0.449 263 V N -0.693 119.231 119.914 0.017 0.000 2.548 263 V HA -0.160 3.960 4.120 0.000 0.000 0.249 263 V C 2.187 178.263 176.094 -0.030 0.000 1.055 263 V CA 1.166 63.468 62.300 0.003 0.000 1.065 263 V CB -0.538 31.316 31.823 0.052 0.000 0.681 263 V HN 0.201 nan 8.190 nan 0.000 0.462 264 L N -0.063 121.149 121.223 -0.020 0.000 2.056 264 L HA -0.155 4.185 4.340 0.000 0.000 0.207 264 L C 2.981 179.767 176.870 -0.140 0.000 1.078 264 L CA 2.326 57.160 54.840 -0.011 0.000 0.749 264 L CB -0.660 41.458 42.059 0.099 0.000 0.901 264 L HN 0.440 nan 8.230 nan 0.000 0.433 265 Q N 0.494 120.008 119.800 -0.476 0.000 2.050 265 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 265 Q C 2.204 178.056 176.000 -0.246 0.000 0.980 265 Q CA 1.803 57.197 55.803 -0.681 0.000 0.840 265 Q CB 0.078 28.154 28.738 -1.103 0.000 0.898 265 Q HN 0.115 nan 8.270 nan 0.000 0.424 266 K N 0.447 120.738 120.400 -0.182 0.000 2.103 266 K HA -0.128 4.192 4.320 0.000 0.000 0.207 266 K C 1.714 178.282 176.600 -0.054 0.000 1.048 266 K CA 1.523 57.755 56.287 -0.091 0.000 0.930 266 K CB -0.563 31.894 32.500 -0.072 0.000 0.716 266 K HN 0.329 nan 8.250 nan 0.000 0.444 267 A N 0.180 122.971 122.820 -0.048 0.000 1.877 267 A HA -0.165 4.155 4.320 0.000 0.000 0.216 267 A C 2.158 179.745 177.584 0.005 0.000 1.186 267 A CA 2.327 54.355 52.037 -0.015 0.000 0.620 267 A CB -1.181 17.818 19.000 -0.001 0.000 0.822 267 A HN 0.528 nan 8.150 nan 0.000 0.443 268 S N -0.313 115.398 115.700 0.017 0.000 2.465 268 S HA -0.219 4.251 4.470 0.000 0.000 0.241 268 S C 1.580 176.206 174.600 0.043 0.000 1.000 268 S CA 1.516 59.748 58.200 0.053 0.000 0.964 268 S CB -0.452 62.815 63.200 0.112 0.000 0.763 268 S HN 0.735 nan 8.310 nan 0.000 0.512 269 Q N 0.636 120.448 119.800 0.019 0.000 2.352 269 Q HA 0.153 4.494 4.340 0.000 0.000 0.212 269 Q C 1.666 177.673 176.000 0.011 0.000 0.888 269 Q CA 0.970 56.784 55.803 0.019 0.000 0.934 269 Q CB 0.521 29.263 28.738 0.007 0.000 1.093 269 Q HN 0.866 nan 8.270 nan 0.000 0.523 270 T N -3.756 110.802 114.554 0.006 0.000 2.614 270 T HA 0.001 4.351 4.350 0.000 0.000 0.163 270 T C 1.749 176.452 174.700 0.005 0.000 0.806 270 T CA 0.637 62.739 62.100 0.002 0.000 1.020 270 T CB -0.560 68.304 68.868 -0.007 0.000 2.539 270 T HN -0.064 nan 8.240 nan 0.000 0.380 271 T N 0.937 115.492 114.554 0.001 0.000 2.624 271 T HA -0.124 4.226 4.350 0.000 0.000 0.268 271 T C 1.593 176.299 174.700 0.010 0.000 1.041 271 T CA 1.776 63.878 62.100 0.003 0.000 1.159 271 T CB -0.670 68.197 68.868 -0.003 0.000 0.863 271 T HN 0.342 nan 8.240 nan 0.000 0.434 272 M N 1.088 120.696 119.600 0.014 0.000 2.453 272 M HA 0.332 4.812 4.480 0.000 0.000 0.239 272 M C 0.616 176.934 176.300 0.031 0.000 1.151 272 M CA -0.032 55.282 55.300 0.024 0.000 0.989 272 M CB -0.787 31.831 32.600 0.030 0.000 1.548 272 M HN 0.295 nan 8.290 nan 0.000 0.479 273 K N 0.717 121.133 120.400 0.027 0.000 2.511 273 K HA 0.156 4.477 4.320 0.000 0.000 0.280 273 K C 1.209 177.829 176.600 0.034 0.000 1.008 273 K CA 1.285 57.592 56.287 0.034 0.000 1.050 273 K CB 0.262 32.778 32.500 0.027 0.000 0.889 273 K HN 0.508 nan 8.250 nan 0.000 0.484 274 G N 3.829 112.656 108.800 0.045 0.000 2.268 274 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 274 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 274 G C 0.631 175.557 174.900 0.043 0.000 1.010 274 G CA 0.253 45.378 45.100 0.042 0.000 0.618 274 G HN 0.536 nan 8.290 nan 0.000 0.516 275 I N 0.777 121.371 120.570 0.040 0.000 2.685 275 I HA 0.386 4.556 4.170 0.000 0.000 0.251 275 I C 1.563 177.713 176.117 0.056 0.000 1.102 275 I CA 0.593 61.916 61.300 0.039 0.000 1.442 275 I CB -0.622 37.394 38.000 0.028 0.000 1.194 275 I HN 0.186 nan 8.210 nan 0.000 0.448 276 I N 1.315 121.922 120.570 0.062 0.000 2.412 276 I HA 0.242 4.413 4.170 0.000 0.000 0.296 276 I C 0.200 176.378 176.117 0.101 0.000 0.987 276 I CA -0.512 60.836 61.300 0.079 0.000 1.180 276 I CB 1.805 39.852 38.000 0.079 0.000 1.340 276 I HN 0.004 nan 8.210 nan 0.000 0.455 277 K N 5.554 126.021 120.400 0.111 0.000 2.274 277 K HA 0.299 4.619 4.320 0.000 0.000 0.262 277 K C -1.533 175.171 176.600 0.173 0.000 0.961 277 K CA -0.619 55.747 56.287 0.133 0.000 0.833 277 K CB 1.329 33.895 32.500 0.110 0.000 1.102 277 K HN 0.470 nan 8.250 nan 0.000 0.436 278 Y N 3.008 123.349 120.300 0.069 0.000 2.425 278 Y HA 0.211 4.761 4.550 0.000 0.000 0.347 278 Y C -0.591 175.368 175.900 0.098 0.000 0.976 278 Y CA -0.095 58.050 58.100 0.075 0.000 1.190 278 Y CB 1.139 39.637 38.460 0.064 0.000 1.136 278 Y HN 0.479 nan 8.280 nan 0.000 0.517 279 S N 5.164 120.698 115.700 -0.277 0.000 2.474 279 S HA 0.188 4.658 4.470 0.000 0.000 0.320 279 S C -0.141 174.270 174.600 -0.315 0.000 1.067 279 S CA -0.770 57.339 58.200 -0.152 0.000 1.127 279 S CB -0.068 63.205 63.200 0.123 0.000 0.971 279 S HN 0.782 nan 8.310 nan 0.000 0.472 280 D N 5.097 125.310 120.400 -0.312 0.000 2.491 280 D HA 0.162 4.802 4.640 0.000 0.000 0.228 280 D C 0.262 176.528 176.300 -0.056 0.000 1.183 280 D CA -0.178 53.691 54.000 -0.219 0.000 0.827 280 D CB -0.063 40.654 40.800 -0.139 0.000 0.989 280 D HN 0.410 nan 8.370 nan 0.000 0.494 281 L N 0.557 121.766 121.223 -0.022 0.000 2.322 281 L HA 0.432 4.772 4.340 0.000 0.000 0.269 281 L C -2.181 174.698 176.870 0.015 0.000 1.012 281 L CA -2.247 52.593 54.840 -0.001 0.000 0.815 281 L CB 1.969 44.023 42.059 -0.007 0.000 1.295 281 L HN -0.229 nan 8.230 nan 0.000 0.438 282 P HA 0.305 nan 4.420 nan 0.000 0.256 282 P C -1.064 176.212 177.300 -0.040 0.000 1.689 282 P CA 0.046 63.149 63.100 0.004 0.000 1.124 282 P CB 0.250 31.949 31.700 -0.001 0.000 1.766 283 L N 2.669 123.862 121.223 -0.050 0.000 2.286 283 L HA 0.706 5.046 4.340 0.000 0.000 0.265 283 L C 0.605 177.333 176.870 -0.237 0.000 1.012 283 L CA -1.412 53.298 54.840 -0.216 0.000 0.818 283 L CB 1.963 43.762 42.059 -0.432 0.000 1.337 283 L HN 0.056 nan 8.230 nan 0.000 0.438 284 V N -2.933 116.734 119.914 -0.412 0.000 2.960 284 V HA 0.424 4.545 4.120 0.000 0.000 0.315 284 V C 0.932 176.613 176.094 -0.687 0.000 1.087 284 V CA -0.041 62.011 62.300 -0.413 0.000 0.982 284 V CB 1.354 33.036 31.823 -0.235 0.000 1.039 284 V HN 0.956 nan 8.190 nan 0.000 0.437 285 S N 0.934 116.186 115.700 -0.746 0.000 2.407 285 S HA -0.350 4.120 4.470 0.000 0.000 0.244 285 S C 2.004 176.389 174.600 -0.360 0.000 1.077 285 S CA 2.569 60.396 58.200 -0.622 0.000 1.159 285 S CB -1.387 61.669 63.200 -0.240 0.000 1.045 285 S HN 1.515 nan 8.310 nan 0.000 0.438 286 S N 1.672 117.202 115.700 -0.284 0.000 2.423 286 S HA -0.192 4.278 4.470 0.000 0.000 0.238 286 S C 1.427 175.850 174.600 -0.295 0.000 1.028 286 S CA 1.611 59.678 58.200 -0.221 0.000 1.000 286 S CB -1.046 62.050 63.200 -0.174 0.000 0.797 286 S HN 0.596 nan 8.310 nan 0.000 0.487 287 D N -0.165 119.931 120.400 -0.508 0.000 2.378 287 D HA -0.014 4.626 4.640 0.000 0.000 0.222 287 D C 0.555 176.467 176.300 -0.648 0.000 0.980 287 D CA 0.709 54.338 54.000 -0.617 0.000 0.907 287 D CB -0.159 40.149 40.800 -0.821 0.000 0.899 287 D HN 0.569 nan 8.370 nan 0.000 0.527 288 F N 0.450 120.278 119.950 -0.204 0.000 2.641 288 F HA 0.210 4.737 4.527 0.000 0.000 0.302 288 F C 0.943 176.703 175.800 -0.065 0.000 1.098 288 F CA -0.539 57.384 58.000 -0.129 0.000 1.318 288 F CB 0.407 39.316 39.000 -0.153 0.000 1.035 288 F HN -0.460 nan 8.300 nan 0.000 0.551 289 R N 0.456 120.967 120.500 0.018 0.000 2.438 289 R HA 0.360 4.701 4.340 0.000 0.000 0.287 289 R C 1.189 177.442 176.300 -0.079 0.000 1.077 289 R CA 0.640 56.731 56.100 -0.015 0.000 1.034 289 R CB 0.515 30.774 30.300 -0.068 0.000 0.993 289 R HN 0.400 nan 8.270 nan 0.000 0.459 290 G N 2.072 110.772 108.800 -0.167 0.000 2.159 290 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 290 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 290 G C 0.187 175.041 174.900 -0.076 0.000 0.977 290 G CA 0.216 45.050 45.100 -0.443 0.000 0.652 290 G HN 0.584 nan 8.290 nan 0.000 0.531 291 T N 1.216 115.872 114.554 0.169 0.000 2.901 291 T HA 0.389 4.739 4.350 0.000 0.000 0.301 291 T C 0.973 175.930 174.700 0.429 0.000 1.012 291 T CA 0.291 62.553 62.100 0.270 0.000 1.135 291 T CB 1.227 70.255 68.868 0.267 0.000 0.936 291 T HN 0.128 nan 8.240 nan 0.000 0.539 292 D N 1.498 122.098 120.400 0.334 0.000 2.249 292 D HA 0.019 4.659 4.640 0.000 0.000 0.205 292 D C 0.645 177.040 176.300 0.160 0.000 0.962 292 D CA 0.572 54.733 54.000 0.269 0.000 0.860 292 D CB 0.194 41.115 40.800 0.201 0.000 0.955 292 D HN 0.529 nan 8.370 nan 0.000 0.505 293 E N 0.070 120.364 120.200 0.157 0.000 2.415 293 E HA 0.095 4.445 4.350 0.000 0.000 0.262 293 E C 1.023 177.701 176.600 0.129 0.000 1.038 293 E CA 0.108 56.578 56.400 0.118 0.000 0.921 293 E CB 0.798 30.564 29.700 0.111 0.000 0.950 293 E HN -0.180 nan 8.360 nan 0.000 0.438 294 S N 0.228 115.986 115.700 0.097 0.000 2.458 294 S HA 0.030 4.500 4.470 0.000 0.000 0.223 294 S C 0.560 175.226 174.600 0.110 0.000 1.019 294 S CA 0.120 58.382 58.200 0.103 0.000 0.937 294 S CB 0.358 63.591 63.200 0.056 0.000 0.788 294 S HN 0.328 nan 8.310 nan 0.000 0.511 295 S N 0.478 116.232 115.700 0.089 0.000 2.571 295 S HA 0.654 5.124 4.470 0.000 0.000 0.284 295 S C -1.263 173.378 174.600 0.068 0.000 1.128 295 S CA -0.707 57.542 58.200 0.081 0.000 0.970 295 S CB 0.632 63.860 63.200 0.047 0.000 1.039 295 S HN 0.221 nan 8.310 nan 0.000 0.485 296 I N 4.560 125.155 120.570 0.042 0.000 2.437 296 I HA 0.341 4.511 4.170 0.000 0.000 0.279 296 I C -0.592 175.521 176.117 -0.006 0.000 1.028 296 I CA -0.850 60.429 61.300 -0.035 0.000 1.142 296 I CB 1.724 39.549 38.000 -0.291 0.000 1.266 296 I HN 0.261 nan 8.210 nan 0.000 0.461 297 V N 4.469 124.408 119.914 0.041 0.000 2.455 297 V HA 0.055 4.176 4.120 0.000 0.000 0.273 297 V C 0.309 176.411 176.094 0.013 0.000 1.045 297 V CA -0.104 62.226 62.300 0.049 0.000 0.976 297 V CB 1.119 33.032 31.823 0.149 0.000 0.993 297 V HN 0.622 nan 8.190 nan 0.000 0.475 298 D N 3.717 124.137 120.400 0.033 0.000 2.522 298 D HA 0.140 4.780 4.640 0.000 0.000 0.218 298 D C 1.545 177.852 176.300 0.011 0.000 1.149 298 D CA 0.391 54.443 54.000 0.087 0.000 0.981 298 D CB 0.776 41.731 40.800 0.258 0.000 1.041 298 D HN 0.658 nan 8.370 nan 0.000 0.518 299 S N 1.586 117.230 115.700 -0.094 0.000 2.381 299 S HA -0.344 4.126 4.470 0.000 0.000 0.230 299 S C 2.009 176.624 174.600 0.025 0.000 1.052 299 S CA 1.764 59.951 58.200 -0.021 0.000 1.068 299 S CB -0.855 62.257 63.200 -0.147 0.000 0.918 299 S HN 0.443 nan 8.310 nan 0.000 0.448 300 S N 1.750 117.457 115.700 0.012 0.000 2.488 300 S HA 0.013 4.483 4.470 0.000 0.000 0.246 300 S C 1.593 176.215 174.600 0.038 0.000 0.992 300 S CA 1.274 59.495 58.200 0.034 0.000 0.963 300 S CB -0.796 62.428 63.200 0.041 0.000 0.754 300 S HN 0.609 nan 8.310 nan 0.000 0.519 301 L N 0.701 121.945 121.223 0.035 0.000 2.590 301 L HA 0.165 4.505 4.340 0.000 0.000 0.227 301 L C 0.671 177.543 176.870 0.003 0.000 1.099 301 L CA -0.072 54.778 54.840 0.017 0.000 0.872 301 L CB -0.413 41.648 42.059 0.002 0.000 1.088 301 L HN 0.211 nan 8.230 nan 0.000 0.479 302 T N 1.921 116.485 114.554 0.018 0.000 2.937 302 T HA 0.213 4.563 4.350 0.000 0.000 0.316 302 T C -0.312 174.388 174.700 -0.000 0.000 1.079 302 T CA 0.583 62.692 62.100 0.014 0.000 1.131 302 T CB 1.078 69.972 68.868 0.044 0.000 1.000 302 T HN 0.066 nan 8.240 nan 0.000 0.549 303 L N 2.364 123.577 121.223 -0.017 0.000 2.565 303 L HA 0.584 4.924 4.340 0.000 0.000 0.261 303 L C -1.750 175.095 176.870 -0.042 0.000 0.932 303 L CA -0.761 54.064 54.840 -0.024 0.000 0.878 303 L CB 1.546 43.592 42.059 -0.022 0.000 1.333 303 L HN 0.424 nan 8.230 nan 0.000 0.409 304 V N 5.407 125.292 119.914 -0.048 0.000 2.487 304 V HA 0.529 4.649 4.120 0.000 0.000 0.298 304 V C -0.190 175.874 176.094 -0.050 0.000 1.028 304 V CA -0.488 61.772 62.300 -0.067 0.000 0.860 304 V CB 1.814 33.578 31.823 -0.098 0.000 0.991 304 V HN 0.645 nan 8.190 nan 0.000 0.427 305 M N 3.353 122.926 119.600 -0.046 0.000 2.129 305 M HA 0.404 4.884 4.480 0.000 0.000 0.348 305 M C 0.411 176.691 176.300 -0.033 0.000 1.116 305 M CA -0.049 55.231 55.300 -0.033 0.000 1.022 305 M CB 0.451 33.034 32.600 -0.027 0.000 1.599 305 M HN 0.842 nan 8.290 nan 0.000 0.449 306 D N 2.624 123.007 120.400 -0.028 0.000 2.772 306 D HA -0.185 4.455 4.640 0.000 0.000 0.233 306 D C 1.147 177.429 176.300 -0.031 0.000 1.143 306 D CA 1.612 55.597 54.000 -0.024 0.000 0.700 306 D CB -0.464 40.325 40.800 -0.018 0.000 1.076 306 D HN 1.166 nan 8.370 nan 0.000 0.430 307 G N 0.785 109.559 108.800 -0.043 0.000 2.343 307 G HA2 -0.408 3.552 3.960 0.000 0.000 0.264 307 G HA3 -0.408 3.552 3.960 0.000 0.000 0.264 307 G C 0.696 175.552 174.900 -0.072 0.000 0.989 307 G CA 1.497 46.562 45.100 -0.058 0.000 0.627 307 G HN 0.650 nan 8.290 nan 0.000 0.549 308 D N -1.138 119.230 120.400 -0.053 0.000 2.479 308 D HA 0.308 4.948 4.640 0.000 0.000 0.216 308 D C 0.908 177.180 176.300 -0.045 0.000 1.110 308 D CA -0.087 53.885 54.000 -0.047 0.000 0.841 308 D CB -0.118 40.672 40.800 -0.017 0.000 1.040 308 D HN 0.508 nan 8.370 nan 0.000 0.505 309 L N 2.580 123.774 121.223 -0.047 0.000 2.321 309 L HA 0.412 4.752 4.340 0.000 0.000 0.272 309 L C -0.654 176.183 176.870 -0.055 0.000 1.050 309 L CA -1.070 53.746 54.840 -0.039 0.000 0.893 309 L CB 0.983 43.025 42.059 -0.028 0.000 1.272 309 L HN -0.019 nan 8.230 nan 0.000 0.435 310 V N 4.166 124.040 119.914 -0.066 0.000 2.617 310 V HA 0.578 4.698 4.120 0.000 0.000 0.298 310 V C -0.555 175.511 176.094 -0.046 0.000 1.048 310 V CA -0.555 61.699 62.300 -0.077 0.000 0.964 310 V CB 1.571 33.315 31.823 -0.131 0.000 1.004 310 V HN 0.859 nan 8.190 nan 0.000 0.466 311 K N 4.512 124.886 120.400 -0.043 0.000 2.463 311 K HA 0.706 5.026 4.320 0.000 0.000 0.255 311 K C -2.007 174.574 176.600 -0.031 0.000 0.942 311 K CA -0.612 55.654 56.287 -0.035 0.000 0.814 311 K CB 2.080 34.557 32.500 -0.037 0.000 1.122 311 K HN 0.689 nan 8.250 nan 0.000 0.425 312 V N 5.458 125.354 119.914 -0.030 0.000 2.604 312 V HA 0.485 4.605 4.120 0.000 0.000 0.305 312 V C -0.522 175.531 176.094 -0.068 0.000 1.043 312 V CA -0.985 61.298 62.300 -0.027 0.000 0.888 312 V CB 1.822 33.647 31.823 0.004 0.000 0.995 312 V HN 0.677 nan 8.190 nan 0.000 0.429 313 I N 3.745 124.257 120.570 -0.098 0.000 2.406 313 I HA 0.800 4.970 4.170 0.000 0.000 0.290 313 I C 0.203 176.176 176.117 -0.239 0.000 0.999 313 I CA -0.361 60.817 61.300 -0.204 0.000 1.124 313 I CB 1.477 39.322 38.000 -0.257 0.000 1.289 313 I HN 0.744 nan 8.210 nan 0.000 0.441 314 A N 6.218 128.869 122.820 -0.281 0.000 2.449 314 A HA 0.795 5.115 4.320 0.000 0.000 0.302 314 A C -1.846 175.592 177.584 -0.244 0.000 1.048 314 A CA -0.537 51.376 52.037 -0.206 0.000 0.708 314 A CB 1.013 19.986 19.000 -0.045 0.000 1.274 314 A HN 0.620 nan 8.150 nan 0.000 0.410 315 W N 0.438 121.671 121.300 -0.112 0.000 2.509 315 W HA 0.673 5.333 4.660 0.000 0.000 0.351 315 W C -0.509 176.016 176.519 0.009 0.000 1.107 315 W CA 0.002 57.266 57.345 -0.135 0.000 1.264 315 W CB 1.113 30.328 29.460 -0.408 0.000 1.312 315 W HN 0.698 nan 8.180 nan 0.000 0.608 316 Y N -1.040 119.378 120.300 0.197 0.000 2.479 316 Y HA 0.297 4.847 4.550 0.000 0.000 0.338 316 Y C -0.743 175.268 175.900 0.185 0.000 1.055 316 Y CA -1.913 56.275 58.100 0.147 0.000 1.023 316 Y CB 0.993 39.521 38.460 0.112 0.000 1.287 316 Y HN 0.385 nan 8.280 nan 0.000 0.447 317 D N 4.541 125.106 120.400 0.276 0.000 2.498 317 D HA 0.059 4.699 4.640 0.000 0.000 0.229 317 D C 0.313 176.770 176.300 0.261 0.000 1.188 317 D CA 0.656 54.791 54.000 0.226 0.000 1.028 317 D CB -0.097 40.881 40.800 0.297 0.000 1.087 317 D HN 0.787 nan 8.370 nan 0.000 0.510 318 N N 3.289 122.073 118.700 0.140 0.000 1.293 318 N HA -0.347 4.393 4.740 0.000 0.000 0.131 318 N C 0.936 176.606 175.510 0.267 0.000 0.217 318 N CA 2.549 55.709 53.050 0.183 0.000 1.156 318 N CB -0.474 38.056 38.487 0.073 0.000 1.264 318 N HN 0.558 nan 8.380 nan 0.000 0.796 319 E N -1.182 119.172 120.200 0.257 0.000 2.431 319 E HA 0.106 4.456 4.350 0.000 0.000 0.200 319 E C 1.638 178.428 176.600 0.317 0.000 0.995 319 E CA -0.184 56.380 56.400 0.274 0.000 0.915 319 E CB -0.056 29.784 29.700 0.233 0.000 0.930 319 E HN 0.506 nan 8.360 nan 0.000 0.496 320 W N 1.590 122.988 121.300 0.164 0.000 2.378 320 W HA -0.054 4.606 4.660 0.000 0.000 0.313 320 W C 1.890 178.494 176.519 0.142 0.000 1.197 320 W CA 1.918 59.342 57.345 0.132 0.000 1.304 320 W CB -0.362 29.157 29.460 0.099 0.000 1.148 320 W HN 0.203 nan 8.180 nan 0.000 0.494 321 G N -0.589 108.343 108.800 0.221 0.000 2.422 321 G HA2 -0.386 3.574 3.960 0.000 0.000 0.218 321 G HA3 -0.386 3.574 3.960 0.000 0.000 0.218 321 G C 1.278 176.199 174.900 0.035 0.000 1.146 321 G CA 1.146 46.311 45.100 0.108 0.000 0.769 321 G HN 0.414 nan 8.290 nan 0.000 0.547 322 Y N 2.127 122.429 120.300 0.003 0.000 2.114 322 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 322 Y C 3.093 178.947 175.900 -0.077 0.000 1.143 322 Y CA 1.930 60.021 58.100 -0.015 0.000 1.135 322 Y CB -0.388 38.093 38.460 0.035 0.000 0.980 322 Y HN 0.216 nan 8.280 nan 0.000 0.499 323 S N -0.032 115.633 115.700 -0.058 0.000 2.400 323 S HA -0.280 4.190 4.470 0.000 0.000 0.232 323 S C 1.840 176.218 174.600 -0.370 0.000 1.025 323 S CA 1.478 59.557 58.200 -0.202 0.000 0.993 323 S CB -0.379 62.691 63.200 -0.217 0.000 0.808 323 S HN 0.477 nan 8.310 nan 0.000 0.478 324 Q N 1.040 120.572 119.800 -0.446 0.000 2.119 324 Q HA 0.046 4.386 4.340 0.000 0.000 0.201 324 Q C 2.103 177.940 176.000 -0.272 0.000 0.972 324 Q CA 1.231 56.793 55.803 -0.401 0.000 0.847 324 Q CB -0.046 28.484 28.738 -0.346 0.000 0.903 324 Q HN 0.176 nan 8.270 nan 0.000 0.433 325 R N -0.816 119.528 120.500 -0.260 0.000 2.115 325 R HA 0.022 4.362 4.340 0.000 0.000 0.226 325 R C 2.161 178.297 176.300 -0.274 0.000 1.100 325 R CA 0.784 56.739 56.100 -0.240 0.000 0.980 325 R CB -0.858 29.300 30.300 -0.237 0.000 0.875 325 R HN 0.199 nan 8.270 nan 0.000 0.445 326 V N 0.660 120.369 119.914 -0.343 0.000 2.427 326 V HA -0.164 3.956 4.120 0.000 0.000 0.248 326 V C 2.427 178.519 176.094 -0.004 0.000 1.051 326 V CA 1.340 63.518 62.300 -0.203 0.000 1.048 326 V CB -0.322 31.427 31.823 -0.123 0.000 0.666 326 V HN 0.005 nan 8.190 nan 0.000 0.456 327 V N -0.137 119.706 119.914 -0.119 0.000 2.548 327 V HA -0.194 3.926 4.120 0.000 0.000 0.249 327 V C 2.226 178.244 176.094 -0.127 0.000 1.055 327 V CA 1.814 63.990 62.300 -0.207 0.000 1.065 327 V CB -0.610 30.938 31.823 -0.459 0.000 0.681 327 V HN 0.561 nan 8.190 nan 0.000 0.462 328 D N 0.050 120.363 120.400 -0.147 0.000 2.097 328 D HA -0.143 4.497 4.640 0.000 0.000 0.195 328 D C 2.023 178.232 176.300 -0.151 0.000 0.989 328 D CA 1.207 55.128 54.000 -0.131 0.000 0.827 328 D CB -0.136 40.588 40.800 -0.127 0.000 0.966 328 D HN 0.340 nan 8.370 nan 0.000 0.456 329 L N 1.252 122.370 121.223 -0.174 0.000 2.017 329 L HA -0.060 4.280 4.340 0.000 0.000 0.208 329 L C 2.189 178.908 176.870 -0.251 0.000 1.073 329 L CA 1.862 56.551 54.840 -0.250 0.000 0.745 329 L CB -0.916 41.007 42.059 -0.226 0.000 0.894 329 L HN -0.043 nan 8.230 nan 0.000 0.432 330 A N -1.102 121.637 122.820 -0.135 0.000 1.978 330 A HA -0.240 4.080 4.320 0.000 0.000 0.220 330 A C 2.226 179.754 177.584 -0.093 0.000 1.170 330 A CA 1.786 53.768 52.037 -0.091 0.000 0.636 330 A CB -0.605 18.425 19.000 0.050 0.000 0.810 330 A HN 0.544 nan 8.150 nan 0.000 0.448 331 E N -0.259 119.886 120.200 -0.092 0.000 2.107 331 E HA -0.034 4.316 4.350 0.000 0.000 0.191 331 E C 1.855 178.394 176.600 -0.101 0.000 0.982 331 E CA 0.640 56.998 56.400 -0.070 0.000 0.809 331 E CB -0.294 29.371 29.700 -0.059 0.000 0.756 331 E HN 0.551 nan 8.360 nan 0.000 0.459 332 L N -0.325 120.790 121.223 -0.180 0.000 2.046 332 L HA -0.169 4.171 4.340 0.000 0.000 0.208 332 L C 2.165 178.893 176.870 -0.237 0.000 1.077 332 L CA 1.417 56.117 54.840 -0.233 0.000 0.747 332 L CB -0.427 41.395 42.059 -0.396 0.000 0.896 332 L HN 0.259 nan 8.230 nan 0.000 0.432 333 A N -0.121 122.515 122.820 -0.306 0.000 1.845 333 A HA -0.227 4.093 4.320 0.000 0.000 0.215 333 A C 2.479 180.091 177.584 0.047 0.000 1.195 333 A CA 1.862 53.834 52.037 -0.108 0.000 0.616 333 A CB -1.011 17.923 19.000 -0.109 0.000 0.832 333 A HN 0.533 nan 8.150 nan 0.000 0.443 334 A N -0.252 122.563 122.820 -0.008 0.000 1.903 334 A HA -0.282 4.039 4.320 0.000 0.000 0.219 334 A C 2.250 179.849 177.584 0.025 0.000 1.191 334 A CA 2.138 54.182 52.037 0.013 0.000 0.638 334 A CB -0.564 18.432 19.000 -0.006 0.000 0.823 334 A HN 0.569 nan 8.150 nan 0.000 0.451 335 R N -0.825 119.684 120.500 0.014 0.000 2.081 335 R HA -0.055 4.285 4.340 0.000 0.000 0.235 335 R C 1.260 177.587 176.300 0.046 0.000 1.131 335 R CA 1.411 57.523 56.100 0.020 0.000 0.960 335 R CB -0.090 30.214 30.300 0.007 0.000 0.856 335 R HN 0.240 nan 8.270 nan 0.000 0.436 336 K N 0.305 120.767 120.400 0.103 0.000 2.417 336 K HA 0.146 4.466 4.320 0.000 0.000 0.196 336 K C 0.357 177.034 176.600 0.128 0.000 1.023 336 K CA 0.048 56.425 56.287 0.151 0.000 1.122 336 K CB 0.621 33.311 32.500 0.316 0.000 0.850 336 K HN -0.045 nan 8.250 nan 0.000 0.521 337 S N 0.400 116.157 115.700 0.096 0.000 2.572 337 S HA 0.329 4.799 4.470 0.000 0.000 0.279 337 S C 0.764 175.137 174.600 -0.379 0.000 1.341 337 S CA -0.360 57.826 58.200 -0.024 0.000 1.043 337 S CB 0.507 63.741 63.200 0.056 0.000 0.887 337 S HN 0.398 nan 8.310 nan 0.000 0.516 338 G N 0.000 108.268 108.800 -0.887 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 44.785 45.100 -0.525 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925