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 3gaz_1_B DATA FIRST_RESID 7 DATA SEQUENCE TXIAAVVEEA NGPFVLRKLA RPQPAPGQVL VQIEASGTNP LDAKIRAGEA DATA SEQUENCE PHAQQPLPAI LGXDLAGTVV AVGPEVDSFR VGDAVFGLTG GVGGLQGTHA DATA SEQUENCE QFAAVDARLL ASKPAALTXR QASVLPLVFI TAWEGLVDRA QVQDGQTVLI DATA SEQUENCE QGGGGGVGHV AIQIALARGA RVFATARGSD LEYVRDLGAT PIDASREPED DATA SEQUENCE YAAEHTAGQG FDLVYDTLGG PVLDASFSAV KRFGHVVSCL GWGTHKLAPL DATA SEQUENCE SFKQATYSGV FTLHTLLANE GLAHFGEXLR EADALVQTGK LAPRLDPRTF DATA SEQUENCE SIAEIGSAYD AVLGRNDVPR QRGKIAITVE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.736 174.700 0.060 0.000 1.109 7 T CA 0.000 62.109 62.100 0.014 0.000 1.349 7 T CB 0.000 68.885 68.868 0.028 0.000 0.612 10 A N 3.613 126.484 122.820 0.084 0.000 2.594 10 A HA 0.996 5.316 4.320 -0.001 0.000 0.291 10 A C -1.174 176.478 177.584 0.114 0.000 1.105 10 A CA -0.380 51.717 52.037 0.099 0.000 0.694 10 A CB 2.032 21.095 19.000 0.106 0.000 1.291 10 A HN 1.132 nan 8.150 nan 0.000 0.410 11 A N 0.557 123.473 122.820 0.160 0.000 2.260 11 A HA 0.651 4.970 4.320 -0.001 0.000 0.314 11 A C -0.671 177.060 177.584 0.246 0.000 1.257 11 A CA -0.383 51.781 52.037 0.211 0.000 0.871 11 A CB 0.404 19.551 19.000 0.244 0.000 1.166 11 A HN 1.299 nan 8.150 nan 0.000 0.522 12 V N 3.280 123.299 119.914 0.175 0.000 2.495 12 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 12 V C -0.191 175.928 176.094 0.042 0.000 1.031 12 V CA -0.604 61.763 62.300 0.112 0.000 0.871 12 V CB 1.783 33.643 31.823 0.062 0.000 0.988 12 V HN 0.603 nan 8.190 nan 0.000 0.432 13 V N 4.660 124.561 119.914 -0.021 0.000 2.348 13 V HA 0.254 4.374 4.120 -0.001 0.000 0.270 13 V C 0.991 177.028 176.094 -0.096 0.000 1.037 13 V CA -0.100 62.100 62.300 -0.165 0.000 0.872 13 V CB 0.867 32.535 31.823 -0.259 0.000 1.002 13 V HN 1.017 nan 8.190 nan 0.000 0.464 14 E N 3.705 123.853 120.200 -0.087 0.000 2.122 14 E HA -0.006 4.343 4.350 -0.001 0.000 0.190 14 E C 0.484 177.047 176.600 -0.061 0.000 0.977 14 E CA 0.604 56.971 56.400 -0.056 0.000 0.820 14 E CB 0.475 30.151 29.700 -0.040 0.000 0.770 14 E HN 0.916 nan 8.360 nan 0.000 0.462 15 E N -0.161 119.990 120.200 -0.082 0.000 2.449 15 E HA 0.603 4.953 4.350 -0.001 0.000 0.278 15 E C -1.214 175.329 176.600 -0.096 0.000 0.992 15 E CA -1.101 55.254 56.400 -0.074 0.000 0.807 15 E CB 1.091 30.757 29.700 -0.058 0.000 1.350 15 E HN -0.037 nan 8.360 nan 0.000 0.462 16 A N 2.105 124.877 122.820 -0.081 0.000 2.567 16 A HA 0.049 4.368 4.320 -0.001 0.000 0.240 16 A C 0.524 178.051 177.584 -0.095 0.000 1.053 16 A CA 0.544 52.529 52.037 -0.087 0.000 0.755 16 A CB -0.659 18.301 19.000 -0.067 0.000 0.978 16 A HN 0.790 nan 8.150 nan 0.000 0.507 17 N N -0.052 118.579 118.700 -0.116 0.000 2.815 17 N HA -0.174 4.566 4.740 -0.001 0.000 0.247 17 N C 0.631 176.062 175.510 -0.131 0.000 1.030 17 N CA 1.529 54.511 53.050 -0.112 0.000 0.881 17 N CB -1.683 36.762 38.487 -0.071 0.000 1.134 17 N HN 1.162 nan 8.380 nan 0.000 0.582 18 G N 1.162 109.866 108.800 -0.159 0.000 2.634 18 G HA2 0.415 4.375 3.960 -0.001 0.000 0.255 18 G HA3 0.415 4.375 3.960 -0.001 0.000 0.255 18 G C -1.902 172.857 174.900 -0.234 0.000 1.205 18 G CA -0.476 44.530 45.100 -0.156 0.000 0.884 18 G HN 0.054 nan 8.290 nan 0.000 0.549 19 P HA 0.202 nan 4.420 nan 0.000 0.274 19 P C -0.903 176.262 177.300 -0.224 0.000 1.246 19 P CA -0.419 62.596 63.100 -0.142 0.000 0.795 19 P CB 0.739 32.426 31.700 -0.023 0.000 1.006 20 F N 0.193 120.151 119.950 0.013 0.000 2.464 20 F HA 0.109 4.636 4.527 -0.001 0.000 0.353 20 F C 0.573 176.386 175.800 0.021 0.000 1.191 20 F CA -0.096 57.918 58.000 0.023 0.000 1.147 20 F CB 0.013 39.024 39.000 0.018 0.000 1.294 20 F HN -0.091 nan 8.300 nan 0.000 0.583 21 V N 5.688 125.672 119.914 0.117 0.000 2.408 21 V HA 0.117 4.237 4.120 -0.001 0.000 0.267 21 V C 0.462 176.616 176.094 0.100 0.000 1.047 21 V CA -0.726 61.625 62.300 0.086 0.000 0.937 21 V CB 0.778 32.625 31.823 0.040 0.000 0.999 21 V HN 0.464 nan 8.190 nan 0.000 0.472 22 L N 6.975 128.250 121.223 0.087 0.000 2.410 22 L HA 0.443 4.783 4.340 -0.001 0.000 0.273 22 L C 0.343 177.249 176.870 0.061 0.000 1.144 22 L CA 0.061 54.947 54.840 0.075 0.000 0.863 22 L CB 0.251 42.346 42.059 0.059 0.000 1.140 22 L HN 0.590 nan 8.230 nan 0.000 0.463 23 R N 2.721 123.259 120.500 0.063 0.000 2.771 23 R HA 0.374 4.713 4.340 -0.001 0.000 0.274 23 R C -0.928 175.405 176.300 0.055 0.000 0.987 23 R CA -1.026 55.105 56.100 0.053 0.000 0.908 23 R CB 2.248 32.579 30.300 0.051 0.000 1.213 23 R HN 0.408 nan 8.270 nan 0.000 0.468 24 K N 2.800 123.228 120.400 0.047 0.000 2.253 24 K HA 0.476 4.796 4.320 -0.001 0.000 0.277 24 K C -0.758 175.870 176.600 0.047 0.000 1.053 24 K CA -0.207 56.110 56.287 0.050 0.000 0.892 24 K CB 0.498 33.023 32.500 0.041 0.000 1.102 24 K HN 0.433 nan 8.250 nan 0.000 0.469 25 L N 2.459 123.716 121.223 0.056 0.000 2.283 25 L HA 0.597 4.937 4.340 -0.001 0.000 0.259 25 L C -0.222 176.674 176.870 0.043 0.000 1.027 25 L CA -1.567 53.302 54.840 0.048 0.000 0.828 25 L CB 1.792 43.883 42.059 0.054 0.000 1.380 25 L HN 0.682 nan 8.230 nan 0.000 0.425 26 A N 1.109 123.946 122.820 0.029 0.000 2.511 26 A HA 0.193 4.513 4.320 -0.001 0.000 0.242 26 A C 0.078 177.672 177.584 0.017 0.000 1.069 26 A CA 0.103 52.148 52.037 0.014 0.000 0.763 26 A CB -0.015 18.989 19.000 0.007 0.000 1.001 26 A HN 0.735 nan 8.150 nan 0.000 0.498 27 R N 3.019 123.511 120.500 -0.013 0.000 2.298 27 R HA 0.340 4.680 4.340 -0.001 0.000 0.310 27 R C -2.389 173.881 176.300 -0.049 0.000 1.068 27 R CA -1.337 54.737 56.100 -0.042 0.000 0.957 27 R CB 0.160 30.354 30.300 -0.177 0.000 1.003 27 R HN 0.498 nan 8.270 nan 0.000 0.454 28 P HA -0.047 nan 4.420 nan 0.000 0.268 28 P C -1.203 176.073 177.300 -0.039 0.000 1.208 28 P CA 0.186 63.282 63.100 -0.007 0.000 0.777 28 P CB 0.568 32.286 31.700 0.030 0.000 0.875 29 Q N 2.431 122.215 119.800 -0.026 0.000 2.330 29 Q HA 0.351 4.691 4.340 -0.001 0.000 0.269 29 Q C -2.233 173.759 176.000 -0.014 0.000 1.022 29 Q CA -2.005 53.778 55.803 -0.032 0.000 0.796 29 Q CB 1.627 30.346 28.738 -0.031 0.000 1.271 29 Q HN 0.390 nan 8.270 nan 0.000 0.450 30 P HA 0.077 nan 4.420 nan 0.000 0.267 30 P C -1.032 176.270 177.300 0.004 0.000 1.209 30 P CA 0.164 63.266 63.100 0.003 0.000 0.763 30 P CB 0.873 32.578 31.700 0.009 0.000 0.816 31 A N 6.263 129.086 122.820 0.006 0.000 2.246 31 A HA 0.607 4.927 4.320 -0.001 0.000 0.291 31 A C -2.304 175.286 177.584 0.011 0.000 1.103 31 A CA -1.936 50.105 52.037 0.006 0.000 0.844 31 A CB -0.856 18.147 19.000 0.004 0.000 1.136 31 A HN 0.369 nan 8.150 nan 0.000 0.500 32 P HA 0.263 nan 4.420 nan 0.000 0.265 32 P C 0.892 178.203 177.300 0.017 0.000 1.193 32 P CA 2.043 65.151 63.100 0.012 0.000 0.765 32 P CB 0.596 32.300 31.700 0.008 0.000 0.823 33 G N 1.310 110.125 108.800 0.025 0.000 2.225 33 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 33 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 33 G C 0.067 174.994 174.900 0.046 0.000 0.988 33 G CA -0.180 44.939 45.100 0.032 0.000 0.625 33 G HN 0.577 nan 8.290 nan 0.000 0.527 34 Q N -0.328 119.496 119.800 0.040 0.000 2.241 34 Q HA 0.712 5.051 4.340 -0.001 0.000 0.262 34 Q C 0.057 176.087 176.000 0.050 0.000 1.014 34 Q CA -0.456 55.372 55.803 0.042 0.000 0.885 34 Q CB 2.838 31.591 28.738 0.025 0.000 1.311 34 Q HN 0.843 nan 8.270 nan 0.000 0.461 35 V N -1.341 118.599 119.914 0.042 0.000 3.001 35 V HA 0.631 4.750 4.120 -0.001 0.000 0.314 35 V C -1.235 174.870 176.094 0.019 0.000 1.099 35 V CA -1.177 61.145 62.300 0.037 0.000 0.989 35 V CB 1.717 33.559 31.823 0.031 0.000 1.040 35 V HN 0.600 nan 8.190 nan 0.000 0.434 36 L N 3.507 124.746 121.223 0.027 0.000 2.257 36 L HA 0.695 5.035 4.340 -0.001 0.000 0.290 36 L C -0.368 176.548 176.870 0.077 0.000 1.044 36 L CA 0.020 54.889 54.840 0.048 0.000 0.810 36 L CB 1.245 43.319 42.059 0.025 0.000 1.193 36 L HN 0.663 nan 8.230 nan 0.000 0.425 37 V N 5.305 125.276 119.914 0.094 0.000 2.394 37 V HA 0.333 4.453 4.120 -0.001 0.000 0.282 37 V C 0.051 176.233 176.094 0.147 0.000 1.031 37 V CA -0.598 61.746 62.300 0.074 0.000 0.881 37 V CB 1.330 33.154 31.823 0.001 0.000 0.982 37 V HN 0.810 nan 8.190 nan 0.000 0.451 38 Q N 4.917 124.780 119.800 0.106 0.000 2.361 38 Q HA 0.410 4.749 4.340 -0.001 0.000 0.250 38 Q C -0.557 175.355 176.000 -0.147 0.000 1.023 38 Q CA -0.370 55.390 55.803 -0.072 0.000 0.915 38 Q CB 0.554 29.296 28.738 0.006 0.000 1.238 38 Q HN 0.728 nan 8.270 nan 0.000 0.451 39 I N 4.434 124.881 120.570 -0.205 0.000 2.517 39 I HA -0.069 4.101 4.170 -0.001 0.000 0.285 39 I C 0.838 176.875 176.117 -0.133 0.000 1.106 39 I CA 0.493 61.717 61.300 -0.127 0.000 1.402 39 I CB 0.754 38.698 38.000 -0.093 0.000 1.399 39 I HN 0.801 nan 8.210 nan 0.000 0.535 40 E N 4.620 124.771 120.200 -0.082 0.000 2.290 40 E HA 0.276 4.626 4.350 -0.001 0.000 0.197 40 E C 0.183 176.754 176.600 -0.050 0.000 0.948 40 E CA 0.013 56.370 56.400 -0.072 0.000 0.895 40 E CB 0.666 30.331 29.700 -0.058 0.000 0.865 40 E HN 0.728 nan 8.360 nan 0.000 0.486 41 A N 0.804 123.606 122.820 -0.031 0.000 2.455 41 A HA 0.533 4.853 4.320 -0.001 0.000 0.300 41 A C -1.032 176.557 177.584 0.008 0.000 1.040 41 A CA -0.540 51.489 52.037 -0.013 0.000 0.697 41 A CB 2.035 21.028 19.000 -0.011 0.000 1.265 41 A HN -0.038 nan 8.150 nan 0.000 0.407 42 S N 1.268 116.980 115.700 0.020 0.000 2.530 42 S HA 0.619 5.089 4.470 -0.001 0.000 0.322 42 S C 0.268 174.899 174.600 0.051 0.000 1.085 42 S CA 0.131 58.366 58.200 0.059 0.000 1.096 42 S CB 0.659 63.935 63.200 0.126 0.000 0.988 42 S HN 1.594 nan 8.310 nan 0.000 0.466 43 G N 3.465 112.299 108.800 0.057 0.000 2.355 43 G HA2 0.455 4.415 3.960 -0.001 0.000 0.276 43 G HA3 0.455 4.415 3.960 -0.001 0.000 0.276 43 G C 0.324 175.262 174.900 0.064 0.000 1.198 43 G CA -0.350 44.777 45.100 0.046 0.000 0.876 43 G HN 0.802 nan 8.290 nan 0.000 0.478 44 T N 0.329 114.890 114.554 0.011 0.000 2.874 44 T HA 0.603 4.952 4.350 -0.001 0.000 0.281 44 T C -0.065 174.694 174.700 0.098 0.000 0.994 44 T CA -0.844 61.279 62.100 0.039 0.000 1.015 44 T CB 1.567 70.242 68.868 -0.321 0.000 1.028 44 T HN 0.493 nan 8.240 nan 0.000 0.523 45 N N 1.161 119.995 118.700 0.223 0.000 2.367 45 N HA 0.368 5.108 4.740 -0.001 0.000 0.278 45 N C -2.500 173.153 175.510 0.239 0.000 1.117 45 N CA -1.518 51.640 53.050 0.179 0.000 0.867 45 N CB 2.370 40.941 38.487 0.139 0.000 1.649 45 N HN 0.255 nan 8.380 nan 0.000 0.479 46 P HA -0.184 nan 4.420 nan 0.000 0.217 46 P C 1.321 178.700 177.300 0.132 0.000 1.151 46 P CA 0.695 63.893 63.100 0.163 0.000 0.849 46 P CB 0.290 32.065 31.700 0.125 0.000 0.787 47 L N -0.083 121.215 121.223 0.126 0.000 2.127 47 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 47 L C 1.498 178.398 176.870 0.049 0.000 1.089 47 L CA 2.009 56.906 54.840 0.096 0.000 0.757 47 L CB -1.289 40.840 42.059 0.116 0.000 0.899 47 L HN -0.088 nan 8.230 nan 0.000 0.434 48 D N -0.036 120.397 120.400 0.055 0.000 2.149 48 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 48 D C 2.187 178.392 176.300 -0.158 0.000 0.990 48 D CA 1.558 55.532 54.000 -0.043 0.000 0.839 48 D CB -0.218 40.568 40.800 -0.024 0.000 0.948 48 D HN 0.528 nan 8.370 nan 0.000 0.460 49 A N 1.079 123.809 122.820 -0.150 0.000 1.930 49 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 49 A C 2.079 179.622 177.584 -0.069 0.000 1.175 49 A CA 1.303 53.260 52.037 -0.133 0.000 0.627 49 A CB -0.304 18.691 19.000 -0.009 0.000 0.815 49 A HN 0.147 nan 8.150 nan 0.000 0.443 50 K N -0.402 119.980 120.400 -0.031 0.000 2.057 50 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 50 K C 1.782 178.351 176.600 -0.052 0.000 1.050 50 K CA 1.448 57.717 56.287 -0.031 0.000 0.935 50 K CB -0.354 32.140 32.500 -0.011 0.000 0.715 50 K HN 0.525 nan 8.250 nan 0.000 0.439 51 I N 0.866 121.405 120.570 -0.050 0.000 2.179 51 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 51 I C 2.719 178.787 176.117 -0.082 0.000 1.088 51 I CA 1.077 62.344 61.300 -0.056 0.000 1.357 51 I CB -0.269 37.707 38.000 -0.040 0.000 1.051 51 I HN 0.168 nan 8.210 nan 0.000 0.409 52 R N 1.482 121.916 120.500 -0.110 0.000 2.105 52 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 52 R C 2.054 178.272 176.300 -0.138 0.000 1.135 52 R CA 1.727 57.730 56.100 -0.162 0.000 0.967 52 R CB -0.196 29.969 30.300 -0.225 0.000 0.861 52 R HN 0.373 nan 8.270 nan 0.000 0.442 53 A N -0.248 122.511 122.820 -0.102 0.000 2.238 53 A HA 0.194 4.513 4.320 -0.001 0.000 0.208 53 A C 1.256 178.796 177.584 -0.073 0.000 1.177 53 A CA 0.702 52.691 52.037 -0.081 0.000 0.804 53 A CB -0.207 18.757 19.000 -0.060 0.000 0.823 53 A HN 0.587 nan 8.150 nan 0.000 0.482 54 G N -0.297 108.458 108.800 -0.076 0.000 2.198 54 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 54 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 54 G C 0.016 174.872 174.900 -0.072 0.000 1.025 54 G CA 0.543 45.601 45.100 -0.069 0.000 0.769 54 G HN 0.670 nan 8.290 nan 0.000 0.507 55 E N -0.579 119.576 120.200 -0.076 0.000 2.989 55 E HA 0.513 4.863 4.350 -0.001 0.000 0.207 55 E C 0.659 177.190 176.600 -0.115 0.000 0.989 55 E CA 0.301 56.648 56.400 -0.089 0.000 1.186 55 E CB 0.953 30.611 29.700 -0.069 0.000 1.141 55 E HN 0.713 nan 8.360 nan 0.000 0.454 56 A N 2.134 124.884 122.820 -0.117 0.000 3.258 56 A HA 0.286 4.606 4.320 -0.001 0.000 0.318 56 A C -1.661 175.828 177.584 -0.158 0.000 0.990 56 A CA -1.025 50.931 52.037 -0.135 0.000 0.885 56 A CB 0.232 19.197 19.000 -0.058 0.000 1.090 56 A HN 0.014 nan 8.150 nan 0.000 0.479 57 P HA -0.240 nan 4.420 nan 0.000 0.216 57 P C 0.806 178.020 177.300 -0.144 0.000 1.153 57 P CA 1.456 64.420 63.100 -0.226 0.000 0.858 57 P CB -0.090 31.423 31.700 -0.311 0.000 0.789 58 H N 0.128 119.132 119.070 -0.110 0.000 2.489 58 H HA 0.068 4.624 4.556 -0.000 0.000 0.293 58 H C 2.028 177.424 175.328 0.113 0.000 1.066 58 H CA 1.223 57.233 56.048 -0.063 0.000 1.305 58 H CB -0.898 28.700 29.762 -0.274 0.000 1.386 58 H HN 0.207 nan 8.280 nan 0.000 0.551 59 A N 0.457 123.371 122.820 0.155 0.000 2.119 59 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 59 A C 1.071 178.709 177.584 0.090 0.000 1.152 59 A CA 0.324 52.441 52.037 0.135 0.000 0.708 59 A CB -0.117 18.928 19.000 0.075 0.000 0.805 59 A HN 0.453 nan 8.150 nan 0.000 0.460 60 Q N -1.684 118.155 119.800 0.064 0.000 2.435 60 Q HA -0.241 4.099 4.340 -0.001 0.000 0.312 60 Q C -0.123 175.891 176.000 0.023 0.000 1.333 60 Q CA 0.898 56.727 55.803 0.043 0.000 0.883 60 Q CB -1.438 27.339 28.738 0.065 0.000 1.170 60 Q HN 0.708 nan 8.270 nan 0.000 0.443 61 Q N 0.883 120.689 119.800 0.009 0.000 2.849 61 Q HA 0.269 4.608 4.340 -0.001 0.000 0.289 61 Q C -2.356 173.635 176.000 -0.015 0.000 1.012 61 Q CA -1.841 53.961 55.803 -0.001 0.000 0.899 61 Q CB 0.980 29.717 28.738 -0.002 0.000 1.235 61 Q HN 0.163 nan 8.270 nan 0.000 0.457 62 P HA 0.061 nan 4.420 nan 0.000 0.272 62 P C -0.599 176.686 177.300 -0.024 0.000 1.223 62 P CA -0.088 62.999 63.100 -0.022 0.000 0.784 62 P CB 1.178 32.868 31.700 -0.017 0.000 0.923 63 L N 2.701 123.904 121.223 -0.033 0.000 2.379 63 L HA 0.446 4.786 4.340 -0.001 0.000 0.269 63 L C -1.442 175.411 176.870 -0.027 0.000 1.084 63 L CA -2.115 52.703 54.840 -0.036 0.000 0.802 63 L CB 0.402 42.428 42.059 -0.053 0.000 1.175 63 L HN 0.347 nan 8.230 nan 0.000 0.448 64 P HA 0.468 nan 4.420 nan 0.000 0.274 64 P C -1.150 176.143 177.300 -0.012 0.000 1.231 64 P CA -0.240 62.847 63.100 -0.022 0.000 0.790 64 P CB 1.672 33.363 31.700 -0.015 0.000 0.951 65 A N 1.786 124.601 122.820 -0.007 0.000 2.586 65 A HA 0.539 4.858 4.320 -0.001 0.000 0.291 65 A C -1.125 176.477 177.584 0.030 0.000 1.062 65 A CA -0.770 51.271 52.037 0.006 0.000 0.666 65 A CB 0.598 19.595 19.000 -0.005 0.000 1.281 65 A HN 0.430 nan 8.150 nan 0.000 0.421 66 I N 1.917 122.510 120.570 0.037 0.000 2.325 66 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 66 I C -0.108 176.008 176.117 -0.002 0.000 1.019 66 I CA -0.172 61.168 61.300 0.066 0.000 1.302 66 I CB 0.834 38.873 38.000 0.066 0.000 1.401 66 I HN 0.497 nan 8.210 nan 0.000 0.485 67 L N 5.241 126.450 121.223 -0.024 0.000 2.544 67 L HA 0.860 5.200 4.340 -0.001 0.000 0.256 67 L C 0.757 177.188 176.870 -0.731 0.000 1.097 67 L CA -0.622 54.090 54.840 -0.214 0.000 0.812 67 L CB 0.941 42.986 42.059 -0.024 0.000 1.440 67 L HN 0.817 nan 8.230 nan 0.000 0.496 71 L N -1.746 119.495 121.223 0.030 0.000 2.491 71 L HA 1.056 5.396 4.340 -0.001 0.000 0.254 71 L C -1.598 175.315 176.870 0.071 0.000 1.048 71 L CA -1.034 53.828 54.840 0.037 0.000 0.855 71 L CB 1.766 43.833 42.059 0.014 0.000 1.466 71 L HN 0.533 nan 8.230 nan 0.000 0.409 72 A N -0.532 122.320 122.820 0.053 0.000 2.465 72 A HA 0.991 5.311 4.320 -0.001 0.000 0.292 72 A C -0.359 177.229 177.584 0.007 0.000 1.041 72 A CA 0.312 52.387 52.037 0.063 0.000 0.718 72 A CB 1.118 20.144 19.000 0.044 0.000 1.266 72 A HN 1.751 nan 8.150 nan 0.000 0.403 73 G N -0.148 108.649 108.800 -0.005 0.000 2.588 73 G HA2 0.657 4.617 3.960 -0.001 0.000 0.281 73 G HA3 0.657 4.617 3.960 -0.001 0.000 0.281 73 G C -1.048 173.832 174.900 -0.032 0.000 1.223 73 G CA 0.065 45.146 45.100 -0.030 0.000 0.871 73 G HN 0.952 nan 8.290 nan 0.000 0.492 74 T N 0.219 114.757 114.554 -0.027 0.000 2.861 74 T HA 0.549 4.898 4.350 -0.001 0.000 0.287 74 T C -0.302 174.397 174.700 -0.002 0.000 1.003 74 T CA -0.297 61.794 62.100 -0.015 0.000 0.977 74 T CB 1.944 70.812 68.868 0.001 0.000 0.996 74 T HN 0.494 nan 8.240 nan 0.000 0.448 75 V N 3.890 123.795 119.914 -0.014 0.000 2.521 75 V HA 0.124 4.243 4.120 -0.001 0.000 0.286 75 V C 1.357 177.478 176.094 0.045 0.000 1.034 75 V CA 0.169 62.469 62.300 0.001 0.000 1.045 75 V CB 0.943 32.763 31.823 -0.005 0.000 0.974 75 V HN 0.879 nan 8.190 nan 0.000 0.480 76 V N 1.538 121.493 119.914 0.068 0.000 3.556 76 V HA 0.798 4.918 4.120 -0.001 0.000 0.287 76 V C 0.457 176.577 176.094 0.044 0.000 1.422 76 V CA 0.523 62.867 62.300 0.074 0.000 1.038 76 V CB 0.098 32.001 31.823 0.134 0.000 0.850 76 V HN 0.955 nan 8.190 nan 0.000 0.437 77 A N -0.308 122.534 122.820 0.037 0.000 2.594 77 A HA 0.783 5.103 4.320 -0.001 0.000 0.296 77 A C -1.329 176.275 177.584 0.034 0.000 1.061 77 A CA -0.378 51.672 52.037 0.023 0.000 0.689 77 A CB 2.013 21.010 19.000 -0.004 0.000 1.280 77 A HN 0.402 nan 8.150 nan 0.000 0.406 78 V N 1.639 121.576 119.914 0.037 0.000 2.448 78 V HA 0.694 4.814 4.120 -0.001 0.000 0.295 78 V C 1.025 177.141 176.094 0.036 0.000 1.025 78 V CA 0.084 62.415 62.300 0.052 0.000 0.859 78 V CB 1.635 33.498 31.823 0.067 0.000 0.988 78 V HN 1.375 nan 8.190 nan 0.000 0.431 79 G N 4.994 113.816 108.800 0.037 0.000 2.616 79 G HA2 0.526 4.485 3.960 -0.001 0.000 0.268 79 G HA3 0.526 4.485 3.960 -0.001 0.000 0.268 79 G C -2.733 172.182 174.900 0.025 0.000 1.213 79 G CA -1.220 43.895 45.100 0.025 0.000 0.926 79 G HN 0.543 nan 8.290 nan 0.000 0.523 80 P HA 0.187 nan 4.420 nan 0.000 0.270 80 P C -0.161 177.149 177.300 0.017 0.000 1.223 80 P CA 0.080 63.189 63.100 0.015 0.000 0.785 80 P CB 0.396 32.101 31.700 0.009 0.000 0.923 81 E N -2.614 117.595 120.200 0.014 0.000 2.971 81 E HA -0.152 4.197 4.350 -0.001 0.000 0.278 81 E C -0.839 175.771 176.600 0.018 0.000 1.009 81 E CA 0.113 56.521 56.400 0.012 0.000 0.862 81 E CB -1.778 27.928 29.700 0.010 0.000 1.436 81 E HN 0.104 nan 8.360 nan 0.000 0.434 82 V N 1.095 121.024 119.914 0.026 0.000 2.448 82 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 82 V C 0.393 176.502 176.094 0.024 0.000 1.025 82 V CA 0.276 62.599 62.300 0.038 0.000 0.859 82 V CB 1.734 33.601 31.823 0.074 0.000 0.988 82 V HN 0.339 nan 8.190 nan 0.000 0.431 83 D N 0.986 121.382 120.400 -0.005 0.000 2.516 83 D HA -0.010 4.630 4.640 -0.001 0.000 0.241 83 D C 1.377 177.618 176.300 -0.097 0.000 1.246 83 D CA 0.593 54.575 54.000 -0.031 0.000 0.808 83 D CB 0.353 41.134 40.800 -0.031 0.000 1.147 83 D HN 0.460 nan 8.370 nan 0.000 0.527 84 S N -0.889 114.711 115.700 -0.167 0.000 2.501 84 S HA 0.246 4.716 4.470 -0.001 0.000 0.220 84 S C 0.064 174.194 174.600 -0.782 0.000 0.997 84 S CA -0.163 57.759 58.200 -0.464 0.000 0.919 84 S CB -0.329 62.535 63.200 -0.560 0.000 0.778 84 S HN 0.132 nan 8.310 nan 0.000 0.523 85 F N 0.753 120.710 119.950 0.012 0.000 2.599 85 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 85 F C 0.302 176.111 175.800 0.014 0.000 1.076 85 F CA -1.105 56.904 58.000 0.015 0.000 0.937 85 F CB 1.763 40.775 39.000 0.020 0.000 1.282 85 F HN -0.225 nan 8.300 nan 0.000 0.460 86 R N 0.350 120.986 120.500 0.227 0.000 2.854 86 R HA 0.689 5.029 4.340 -0.001 0.000 0.271 86 R C -1.437 174.930 176.300 0.112 0.000 0.994 86 R CA -1.286 54.890 56.100 0.126 0.000 0.945 86 R CB 2.400 32.748 30.300 0.081 0.000 1.194 86 R HN 0.369 nan 8.270 nan 0.000 0.476 87 V N 1.816 121.776 119.914 0.076 0.000 2.617 87 V HA 0.093 4.212 4.120 -0.001 0.000 0.304 87 V C 1.340 177.467 176.094 0.055 0.000 1.040 87 V CA 2.139 64.474 62.300 0.059 0.000 1.149 87 V CB 0.719 32.569 31.823 0.044 0.000 0.914 87 V HN 1.166 nan 8.190 nan 0.000 0.487 88 G N 3.836 112.665 108.800 0.049 0.000 2.213 88 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.226 88 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.226 88 G C -0.065 174.861 174.900 0.042 0.000 0.992 88 G CA -0.065 45.059 45.100 0.040 0.000 0.632 88 G HN 0.654 nan 8.290 nan 0.000 0.511 89 D N 1.623 122.061 120.400 0.063 0.000 2.390 89 D HA 0.546 5.185 4.640 -0.001 0.000 0.249 89 D C 0.734 177.051 176.300 0.027 0.000 1.144 89 D CA 0.951 54.998 54.000 0.078 0.000 0.880 89 D CB 1.358 42.268 40.800 0.183 0.000 1.182 89 D HN 0.706 nan 8.370 nan 0.000 0.451 90 A N 2.224 125.058 122.820 0.024 0.000 2.320 90 A HA 0.536 4.856 4.320 -0.001 0.000 0.287 90 A C 0.213 177.798 177.584 0.001 0.000 1.181 90 A CA -0.440 51.593 52.037 -0.005 0.000 0.831 90 A CB 0.351 19.340 19.000 -0.018 0.000 1.102 90 A HN 0.402 nan 8.150 nan 0.000 0.513 91 V N -0.048 119.854 119.914 -0.021 0.000 3.167 91 V HA 1.004 5.123 4.120 -0.001 0.000 0.310 91 V C -0.757 175.438 176.094 0.168 0.000 1.207 91 V CA -0.966 61.347 62.300 0.022 0.000 1.059 91 V CB 1.642 33.316 31.823 -0.247 0.000 1.079 91 V HN 1.584 nan 8.190 nan 0.000 0.446 92 F N -1.312 118.567 119.950 -0.119 0.000 2.693 92 F HA 1.057 5.583 4.527 -0.001 0.000 0.309 92 F C -0.415 175.334 175.800 -0.084 0.000 1.129 92 F CA -0.650 57.294 58.000 -0.092 0.000 0.948 92 F CB 1.170 40.122 39.000 -0.081 0.000 1.315 92 F HN 1.552 nan 8.300 nan 0.000 0.447 93 G N 0.721 109.358 108.800 -0.273 0.000 2.316 93 G HA2 0.524 4.483 3.960 -0.001 0.000 0.296 93 G HA3 0.524 4.483 3.960 -0.001 0.000 0.296 93 G C -2.822 171.975 174.900 -0.173 0.000 1.399 93 G CA -0.709 44.165 45.100 -0.376 0.000 0.833 93 G HN 1.252 nan 8.290 nan 0.000 0.565 94 L N 1.476 122.607 121.223 -0.154 0.000 2.259 94 L HA 0.682 5.022 4.340 -0.001 0.000 0.288 94 L C 1.363 178.265 176.870 0.053 0.000 1.051 94 L CA 0.889 55.694 54.840 -0.058 0.000 0.824 94 L CB 0.813 42.786 42.059 -0.144 0.000 1.206 94 L HN 0.911 nan 8.230 nan 0.000 0.429 95 T N 0.618 115.192 114.554 0.032 0.000 2.955 95 T HA 0.666 5.016 4.350 -0.001 0.000 0.251 95 T C 0.644 175.362 174.700 0.031 0.000 1.002 95 T CA 0.290 62.412 62.100 0.038 0.000 0.970 95 T CB 0.425 69.298 68.868 0.009 0.000 1.091 95 T HN 0.761 nan 8.240 nan 0.000 0.495 96 G N -0.446 108.368 108.800 0.023 0.000 2.562 96 G HA2 0.455 4.415 3.960 -0.001 0.000 0.190 96 G HA3 0.455 4.415 3.960 -0.001 0.000 0.190 96 G C 0.514 175.413 174.900 -0.001 0.000 1.196 96 G CA 0.058 45.164 45.100 0.011 0.000 0.986 96 G HN 1.082 nan 8.290 nan 0.000 0.512 97 G N -1.845 106.945 108.800 -0.016 0.000 2.179 97 G HA2 0.182 4.142 3.960 -0.001 0.000 0.260 97 G HA3 0.182 4.142 3.960 -0.001 0.000 0.260 97 G C 0.577 175.471 174.900 -0.010 0.000 0.977 97 G CA 1.465 46.546 45.100 -0.033 0.000 0.641 97 G HN 2.223 nan 8.290 nan 0.000 0.533 98 V N -4.975 114.941 119.914 0.004 0.000 3.159 98 V HA 0.921 5.041 4.120 -0.001 0.000 0.308 98 V C 1.306 177.408 176.094 0.014 0.000 1.190 98 V CA 0.166 62.477 62.300 0.017 0.000 1.037 98 V CB 1.228 33.070 31.823 0.031 0.000 1.060 98 V HN 2.089 nan 8.190 nan 0.000 0.437 99 G N 0.218 109.032 108.800 0.024 0.000 2.258 99 G HA2 0.136 4.095 3.960 -0.001 0.000 0.274 99 G HA3 0.136 4.095 3.960 -0.001 0.000 0.274 99 G C 1.622 176.527 174.900 0.008 0.000 1.021 99 G CA 1.322 46.434 45.100 0.019 0.000 0.798 99 G HN 2.976 nan 8.290 nan 0.000 0.507 100 G N -1.984 106.820 108.800 0.006 0.000 2.176 100 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 100 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 100 G C 0.449 175.350 174.900 0.001 0.000 0.979 100 G CA 0.437 45.539 45.100 0.003 0.000 0.641 100 G HN 1.319 nan 8.290 nan 0.000 0.530 101 L N 1.232 122.455 121.223 0.000 0.000 2.367 101 L HA 0.306 4.646 4.340 -0.001 0.000 0.275 101 L C 1.268 178.139 176.870 0.001 0.000 1.129 101 L CA -0.453 54.387 54.840 0.000 0.000 0.839 101 L CB 1.144 43.202 42.059 -0.001 0.000 1.133 101 L HN 0.364 nan 8.230 nan 0.000 0.453 102 Q N 2.016 121.819 119.800 0.006 0.000 2.283 102 Q HA 0.058 4.398 4.340 -0.001 0.000 0.301 102 Q C 0.300 176.299 176.000 -0.002 0.000 1.063 102 Q CA 0.145 55.954 55.803 0.010 0.000 0.952 102 Q CB 0.915 29.668 28.738 0.025 0.000 1.166 102 Q HN 0.803 nan 8.270 nan 0.000 0.381 103 G N 1.518 110.307 108.800 -0.019 0.000 2.653 103 G HA2 0.098 4.058 3.960 -0.001 0.000 0.265 103 G HA3 0.098 4.058 3.960 -0.001 0.000 0.265 103 G C 0.618 175.491 174.900 -0.046 0.000 1.237 103 G CA 0.182 45.240 45.100 -0.069 0.000 0.946 103 G HN 0.794 nan 8.290 nan 0.000 0.522 104 T N -3.491 111.014 114.554 -0.082 0.000 3.122 104 T HA 0.137 4.487 4.350 -0.001 0.000 0.250 104 T C 0.690 175.451 174.700 0.102 0.000 1.067 104 T CA 0.123 62.226 62.100 0.005 0.000 0.966 104 T CB -0.406 68.471 68.868 0.016 0.000 1.002 104 T HN 0.560 nan 8.240 nan 0.000 0.542 105 H N 1.765 120.860 119.070 0.041 0.000 2.983 105 H HA 0.618 5.174 4.556 -0.000 0.000 0.222 105 H C 0.500 175.846 175.328 0.030 0.000 1.828 105 H CA -0.575 55.491 56.048 0.029 0.000 1.309 105 H CB -0.214 29.585 29.762 0.062 0.000 1.644 105 H HN 0.538 nan 8.280 nan 0.000 0.561 106 A N 0.464 123.352 122.820 0.114 0.000 2.609 106 A HA 0.186 4.506 4.320 -0.001 0.000 0.291 106 A C 0.444 178.010 177.584 -0.029 0.000 1.096 106 A CA -0.794 51.282 52.037 0.065 0.000 0.684 106 A CB 1.540 20.593 19.000 0.089 0.000 1.282 106 A HN 0.457 nan 8.150 nan 0.000 0.412 107 Q N -0.653 119.095 119.800 -0.088 0.000 2.297 107 Q HA 0.131 4.471 4.340 -0.001 0.000 0.204 107 Q C -0.993 174.557 176.000 -0.750 0.000 0.962 107 Q CA 1.267 56.829 55.803 -0.402 0.000 0.879 107 Q CB 0.031 28.512 28.738 -0.429 0.000 0.947 107 Q HN 0.603 nan 8.270 nan 0.000 0.462 108 F N -1.315 118.647 119.950 0.020 0.000 2.645 108 F HA 0.657 5.184 4.527 -0.001 0.000 0.310 108 F C -0.812 174.994 175.800 0.010 0.000 1.102 108 F CA -1.256 56.750 58.000 0.011 0.000 0.952 108 F CB 1.810 40.815 39.000 0.008 0.000 1.326 108 F HN -0.296 nan 8.300 nan 0.000 0.456 109 A N 0.943 123.888 122.820 0.209 0.000 2.517 109 A HA 0.820 5.140 4.320 -0.001 0.000 0.297 109 A C -1.644 175.990 177.584 0.083 0.000 1.050 109 A CA -0.602 51.501 52.037 0.111 0.000 0.694 109 A CB 1.098 20.135 19.000 0.061 0.000 1.277 109 A HN 1.209 nan 8.150 nan 0.000 0.400 110 A N 1.659 124.512 122.820 0.055 0.000 2.269 110 A HA 0.633 4.953 4.320 -0.001 0.000 0.302 110 A C -0.385 177.212 177.584 0.021 0.000 1.266 110 A CA -0.262 51.795 52.037 0.033 0.000 0.894 110 A CB 0.021 19.034 19.000 0.022 0.000 1.147 110 A HN 1.377 nan 8.150 nan 0.000 0.537 111 V N 3.047 122.969 119.914 0.013 0.000 2.604 111 V HA 0.240 4.360 4.120 -0.001 0.000 0.305 111 V C -0.079 176.023 176.094 0.013 0.000 1.043 111 V CA -0.965 61.339 62.300 0.005 0.000 0.888 111 V CB 1.900 33.715 31.823 -0.014 0.000 0.995 111 V HN 0.952 nan 8.190 nan 0.000 0.429 112 D N 3.038 123.447 120.400 0.015 0.000 2.434 112 D HA 0.112 4.752 4.640 -0.001 0.000 0.252 112 D C 1.202 177.534 176.300 0.054 0.000 1.185 112 D CA 0.606 54.622 54.000 0.027 0.000 0.886 112 D CB 1.938 42.743 40.800 0.008 0.000 1.148 112 D HN 0.696 nan 8.370 nan 0.000 0.483 113 A N 5.673 128.552 122.820 0.099 0.000 1.986 113 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 113 A C 2.114 179.833 177.584 0.225 0.000 1.171 113 A CA 1.307 53.471 52.037 0.212 0.000 0.640 113 A CB -0.240 18.924 19.000 0.273 0.000 0.811 113 A HN 0.745 nan 8.150 nan 0.000 0.451 114 R N -0.668 119.904 120.500 0.120 0.000 2.193 114 R HA -0.004 4.336 4.340 -0.001 0.000 0.229 114 R C 1.521 177.878 176.300 0.096 0.000 1.110 114 R CA 1.134 57.289 56.100 0.093 0.000 0.988 114 R CB -0.399 29.926 30.300 0.041 0.000 0.871 114 R HN 0.536 nan 8.270 nan 0.000 0.458 115 L N 0.466 121.739 121.223 0.083 0.000 2.492 115 L HA 0.079 4.418 4.340 -0.001 0.000 0.223 115 L C 0.620 177.508 176.870 0.030 0.000 1.132 115 L CA 0.234 55.129 54.840 0.092 0.000 0.850 115 L CB -0.031 42.074 42.059 0.076 0.000 0.966 115 L HN 0.064 nan 8.230 nan 0.000 0.454 116 L N -0.440 120.812 121.223 0.047 0.000 2.352 116 L HA 0.753 5.093 4.340 -0.001 0.000 0.269 116 L C -0.141 176.825 176.870 0.161 0.000 1.034 116 L CA -0.531 54.293 54.840 -0.026 0.000 0.806 116 L CB 1.649 43.554 42.059 -0.257 0.000 1.244 116 L HN -0.110 nan 8.230 nan 0.000 0.447 117 A N 0.621 123.499 122.820 0.096 0.000 2.572 117 A HA 0.650 4.970 4.320 -0.001 0.000 0.295 117 A C -0.728 177.087 177.584 0.384 0.000 1.072 117 A CA -0.497 51.701 52.037 0.268 0.000 0.691 117 A CB 1.581 20.630 19.000 0.082 0.000 1.291 117 A HN 0.548 nan 8.150 nan 0.000 0.404 118 S N 1.075 117.016 115.700 0.401 0.000 2.560 118 S HA 0.155 4.625 4.470 -0.001 0.000 0.284 118 S C 0.419 175.139 174.600 0.200 0.000 1.327 118 S CA -0.004 58.369 58.200 0.288 0.000 1.055 118 S CB 0.358 63.681 63.200 0.205 0.000 0.868 118 S HN 0.645 nan 8.310 nan 0.000 0.506 119 K N 2.860 123.282 120.400 0.036 0.000 2.350 119 K HA 0.151 4.471 4.320 -0.001 0.000 0.279 119 K C -2.632 173.796 176.600 -0.286 0.000 1.027 119 K CA -1.559 54.543 56.287 -0.308 0.000 0.969 119 K CB 0.078 32.429 32.500 -0.248 0.000 0.954 119 K HN 0.191 nan 8.250 nan 0.000 0.474 120 P HA -0.039 nan 4.420 nan 0.000 0.263 120 P C -0.302 176.888 177.300 -0.184 0.000 1.195 120 P CA 0.131 63.078 63.100 -0.256 0.000 0.762 120 P CB 1.084 32.605 31.700 -0.298 0.000 0.799 121 A N 4.799 127.552 122.820 -0.112 0.000 1.986 121 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 121 A C 2.024 179.559 177.584 -0.082 0.000 1.171 121 A CA 2.158 54.146 52.037 -0.082 0.000 0.640 121 A CB -1.348 17.620 19.000 -0.053 0.000 0.811 121 A HN 0.545 nan 8.150 nan 0.000 0.451 122 A N -1.225 121.543 122.820 -0.086 0.000 2.168 122 A HA 0.390 4.709 4.320 -0.001 0.000 0.215 122 A C 0.876 178.410 177.584 -0.083 0.000 1.152 122 A CA 0.261 52.254 52.037 -0.072 0.000 0.716 122 A CB -0.290 18.673 19.000 -0.061 0.000 0.794 122 A HN 0.438 nan 8.150 nan 0.000 0.465 123 L N 0.463 121.614 121.223 -0.119 0.000 2.331 123 L HA 0.364 4.703 4.340 -0.001 0.000 0.275 123 L C 0.942 177.745 176.870 -0.113 0.000 1.022 123 L CA -0.727 54.039 54.840 -0.123 0.000 0.812 123 L CB 1.758 43.708 42.059 -0.181 0.000 1.257 123 L HN 0.311 nan 8.230 nan 0.000 0.435 127 Q N 0.898 120.679 119.800 -0.031 0.000 2.061 127 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 127 Q C 1.963 177.944 176.000 -0.030 0.000 0.984 127 Q CA 2.136 57.923 55.803 -0.027 0.000 0.846 127 Q CB -0.053 28.658 28.738 -0.045 0.000 0.902 127 Q HN 0.371 nan 8.270 nan 0.000 0.421 128 A N 0.875 123.643 122.820 -0.086 0.000 1.969 128 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 128 A C 2.203 179.840 177.584 0.087 0.000 1.169 128 A CA 1.561 53.519 52.037 -0.133 0.000 0.635 128 A CB -0.562 18.224 19.000 -0.355 0.000 0.810 128 A HN 0.457 nan 8.150 nan 0.000 0.445 129 S N 0.150 115.888 115.700 0.064 0.000 2.447 129 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 129 S C 1.473 176.130 174.600 0.095 0.000 1.006 129 S CA 1.362 59.618 58.200 0.094 0.000 0.957 129 S CB -0.930 62.298 63.200 0.048 0.000 0.773 129 S HN 1.022 nan 8.310 nan 0.000 0.507 130 V N -0.141 119.825 119.914 0.086 0.000 3.649 130 V HA 0.381 4.501 4.120 -0.001 0.000 0.275 130 V C 1.661 177.830 176.094 0.126 0.000 1.281 130 V CA 0.326 62.680 62.300 0.090 0.000 1.143 130 V CB -0.869 30.997 31.823 0.072 0.000 0.892 130 V HN 0.646 nan 8.190 nan 0.000 0.441 131 L N -4.084 117.231 121.223 0.153 0.000 2.515 131 L HA 0.482 4.821 4.340 -0.001 0.000 0.223 131 L C -0.385 176.567 176.870 0.135 0.000 1.079 131 L CA -0.271 54.670 54.840 0.168 0.000 0.857 131 L CB -1.732 40.435 42.059 0.180 0.000 1.050 131 L HN 0.120 nan 8.230 nan 0.000 0.476 132 P HA -0.240 nan 4.420 nan 0.000 0.211 132 P C 2.020 179.269 177.300 -0.085 0.000 1.181 132 P CA 1.528 64.569 63.100 -0.098 0.000 0.929 132 P CB 0.036 31.633 31.700 -0.170 0.000 0.789 133 L N 0.015 121.203 121.223 -0.059 0.000 2.012 133 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 133 L C 2.209 179.071 176.870 -0.013 0.000 1.073 133 L CA 1.960 56.765 54.840 -0.058 0.000 0.748 133 L CB -1.456 40.601 42.059 -0.003 0.000 0.891 133 L HN -0.083 nan 8.230 nan 0.000 0.431 134 V N -2.965 116.971 119.914 0.035 0.000 2.427 134 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 134 V C 2.379 178.476 176.094 0.005 0.000 1.051 134 V CA 1.758 64.074 62.300 0.027 0.000 1.048 134 V CB -1.505 30.349 31.823 0.052 0.000 0.666 134 V HN 0.464 nan 8.190 nan 0.000 0.456 135 F N 1.071 120.980 119.950 -0.069 0.000 2.113 135 F HA -0.000 4.526 4.527 -0.001 0.000 0.297 135 F C 2.094 177.880 175.800 -0.023 0.000 1.103 135 F CA 2.068 60.038 58.000 -0.050 0.000 1.248 135 F CB -0.133 38.832 39.000 -0.059 0.000 0.999 135 F HN 0.068 nan 8.300 nan 0.000 0.475 136 I N -0.366 120.233 120.570 0.049 0.000 2.286 136 I HA -0.314 3.855 4.170 -0.001 0.000 0.248 136 I C 2.175 178.277 176.117 -0.024 0.000 1.115 136 I CA 1.713 62.968 61.300 -0.075 0.000 1.392 136 I CB -0.766 37.019 38.000 -0.359 0.000 1.065 136 I HN 0.162 nan 8.210 nan 0.000 0.418 137 T N 0.664 115.207 114.554 -0.019 0.000 2.746 137 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 137 T C 2.041 176.798 174.700 0.096 0.000 1.039 137 T CA 1.425 63.560 62.100 0.057 0.000 1.142 137 T CB -0.259 68.647 68.868 0.063 0.000 0.866 137 T HN 0.476 nan 8.240 nan 0.000 0.444 138 A N 1.037 123.827 122.820 -0.050 0.000 1.898 138 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 138 A C 2.156 179.737 177.584 -0.005 0.000 1.181 138 A CA 1.010 52.982 52.037 -0.107 0.000 0.620 138 A CB -0.943 17.870 19.000 -0.312 0.000 0.819 138 A HN 0.700 nan 8.150 nan 0.000 0.442 139 W N 1.193 122.297 121.300 -0.328 0.000 2.355 139 W HA -0.145 4.514 4.660 -0.001 0.000 0.309 139 W C 1.826 178.305 176.519 -0.067 0.000 1.206 139 W CA 1.935 59.120 57.345 -0.267 0.000 1.284 139 W CB -0.343 28.896 29.460 -0.368 0.000 1.145 139 W HN 0.552 nan 8.180 nan 0.000 0.502 140 E N -0.524 119.819 120.200 0.238 0.000 2.130 140 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 140 E C 2.287 178.899 176.600 0.019 0.000 0.998 140 E CA 1.520 58.032 56.400 0.187 0.000 0.806 140 E CB -0.719 29.098 29.700 0.194 0.000 0.738 140 E HN 0.337 nan 8.360 nan 0.000 0.459 141 G N 1.078 109.880 108.800 0.003 0.000 2.404 141 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.213 141 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.213 141 G C 1.618 176.365 174.900 -0.255 0.000 1.189 141 G CA 0.097 45.067 45.100 -0.217 0.000 0.796 141 G HN 0.044 nan 8.290 nan 0.000 0.532 142 L N 0.008 121.162 121.223 -0.114 0.000 2.056 142 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 142 L C 2.791 179.469 176.870 -0.321 0.000 1.078 142 L CA 0.604 55.329 54.840 -0.192 0.000 0.749 142 L CB -0.324 41.634 42.059 -0.167 0.000 0.901 142 L HN 0.123 nan 8.230 nan 0.000 0.433 143 V N -1.272 118.358 119.914 -0.474 0.000 2.484 143 V HA -0.087 4.032 4.120 -0.001 0.000 0.236 143 V C 1.955 177.904 176.094 -0.242 0.000 1.062 143 V CA 1.025 63.016 62.300 -0.516 0.000 1.081 143 V CB -0.376 30.765 31.823 -1.135 0.000 0.751 143 V HN 0.256 nan 8.190 nan 0.000 0.484 144 D N 0.352 120.676 120.400 -0.126 0.000 2.116 144 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 144 D C 2.370 178.652 176.300 -0.030 0.000 0.998 144 D CA 1.345 55.355 54.000 0.018 0.000 0.836 144 D CB -0.140 40.746 40.800 0.144 0.000 0.951 144 D HN 0.217 nan 8.370 nan 0.000 0.449 145 R N 0.279 120.729 120.500 -0.084 0.000 2.055 145 R HA 0.213 4.553 4.340 -0.001 0.000 0.221 145 R C 2.128 178.370 176.300 -0.097 0.000 1.154 145 R CA 0.981 57.027 56.100 -0.090 0.000 0.975 145 R CB -0.891 29.310 30.300 -0.165 0.000 0.869 145 R HN 0.118 nan 8.270 nan 0.000 0.437 146 A N 0.815 123.470 122.820 -0.277 0.000 2.123 146 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 146 A C 0.351 177.872 177.584 -0.106 0.000 1.152 146 A CA 0.083 51.942 52.037 -0.296 0.000 0.728 146 A CB -0.140 18.567 19.000 -0.488 0.000 0.814 146 A HN 0.409 nan 8.150 nan 0.000 0.464 147 Q N -0.452 119.272 119.800 -0.127 0.000 2.437 147 Q HA -0.146 4.193 4.340 -0.001 0.000 0.354 147 Q C -0.088 175.859 176.000 -0.089 0.000 1.402 147 Q CA 0.432 56.174 55.803 -0.102 0.000 1.020 147 Q CB -1.802 26.912 28.738 -0.041 0.000 1.220 147 Q HN 0.521 nan 8.270 nan 0.000 0.368 148 V N 1.248 121.084 119.914 -0.129 0.000 2.644 148 V HA -0.095 4.025 4.120 -0.001 0.000 0.305 148 V C 0.464 176.521 176.094 -0.061 0.000 1.053 148 V CA 0.724 62.971 62.300 -0.087 0.000 1.186 148 V CB 0.961 32.718 31.823 -0.109 0.000 0.895 148 V HN 0.357 nan 8.190 nan 0.000 0.490 149 Q N 3.944 123.732 119.800 -0.021 0.000 2.248 149 Q HA 0.363 4.702 4.340 -0.001 0.000 0.263 149 Q C -0.603 175.400 176.000 0.005 0.000 1.007 149 Q CA -0.675 55.124 55.803 -0.007 0.000 0.877 149 Q CB 1.562 30.305 28.738 0.008 0.000 1.315 149 Q HN 0.945 nan 8.270 nan 0.000 0.454 150 D N -0.682 119.722 120.400 0.007 0.000 2.458 150 D HA 0.281 4.921 4.640 -0.001 0.000 0.243 150 D C 1.010 177.325 176.300 0.025 0.000 1.146 150 D CA 1.915 55.923 54.000 0.013 0.000 0.877 150 D CB 0.259 41.067 40.800 0.013 0.000 1.176 150 D HN 0.691 nan 8.370 nan 0.000 0.461 151 G N 2.623 111.443 108.800 0.033 0.000 2.241 151 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 151 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 151 G C 0.315 175.257 174.900 0.070 0.000 0.998 151 G CA 0.118 45.247 45.100 0.048 0.000 0.621 151 G HN 0.602 nan 8.290 nan 0.000 0.519 152 Q N 1.490 121.333 119.800 0.070 0.000 2.373 152 Q HA 0.460 4.799 4.340 -0.001 0.000 0.255 152 Q C 0.623 176.713 176.000 0.149 0.000 0.980 152 Q CA 0.706 56.567 55.803 0.098 0.000 0.882 152 Q CB 0.619 29.406 28.738 0.081 0.000 1.249 152 Q HN 0.515 nan 8.270 nan 0.000 0.438 153 T N -1.458 113.219 114.554 0.206 0.000 2.817 153 T HA 0.495 4.845 4.350 -0.001 0.000 0.293 153 T C -0.221 174.694 174.700 0.360 0.000 0.964 153 T CA -0.787 61.525 62.100 0.353 0.000 1.085 153 T CB 0.757 69.839 68.868 0.357 0.000 0.921 153 T HN 0.242 nan 8.240 nan 0.000 0.502 154 V N 4.280 124.414 119.914 0.366 0.000 2.487 154 V HA 0.536 4.656 4.120 -0.001 0.000 0.298 154 V C -0.598 175.571 176.094 0.125 0.000 1.028 154 V CA -0.978 61.447 62.300 0.208 0.000 0.860 154 V CB 1.631 33.516 31.823 0.103 0.000 0.991 154 V HN 0.915 nan 8.190 nan 0.000 0.427 155 L N 6.600 127.758 121.223 -0.109 0.000 2.298 155 L HA 0.629 4.969 4.340 -0.001 0.000 0.284 155 L C -0.735 176.038 176.870 -0.161 0.000 1.013 155 L CA -0.005 54.609 54.840 -0.376 0.000 0.824 155 L CB 1.166 42.630 42.059 -0.992 0.000 1.221 155 L HN 0.419 nan 8.230 nan 0.000 0.418 156 I N 5.085 125.580 120.570 -0.125 0.000 2.312 156 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 156 I C -0.080 175.981 176.117 -0.093 0.000 1.008 156 I CA -0.467 60.788 61.300 -0.075 0.000 1.226 156 I CB 1.261 39.206 38.000 -0.092 0.000 1.371 156 I HN 0.574 nan 8.210 nan 0.000 0.468 157 Q N 4.566 124.337 119.800 -0.050 0.000 2.307 157 Q HA 0.379 4.719 4.340 -0.001 0.000 0.259 157 Q C 0.846 176.828 176.000 -0.030 0.000 0.998 157 Q CA -0.108 55.669 55.803 -0.044 0.000 0.923 157 Q CB 1.372 30.108 28.738 -0.003 0.000 1.196 157 Q HN 0.946 nan 8.270 nan 0.000 0.416 158 G N 2.325 111.106 108.800 -0.031 0.000 2.325 158 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.248 158 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.248 158 G C 0.787 175.685 174.900 -0.003 0.000 1.108 158 G CA -0.101 44.993 45.100 -0.010 0.000 0.881 158 G HN 0.770 nan 8.290 nan 0.000 0.494 159 G N -0.091 108.709 108.800 -0.000 0.000 2.479 159 G HA2 0.173 4.133 3.960 -0.001 0.000 0.220 159 G HA3 0.173 4.133 3.960 -0.001 0.000 0.220 159 G C 1.595 176.577 174.900 0.137 0.000 1.115 159 G CA 1.454 46.578 45.100 0.040 0.000 0.757 159 G HN 1.525 nan 8.290 nan 0.000 0.560 160 G N 0.080 108.937 108.800 0.095 0.000 2.777 160 G HA2 0.377 4.337 3.960 -0.001 0.000 0.211 160 G HA3 0.377 4.337 3.960 -0.001 0.000 0.211 160 G C 0.951 175.830 174.900 -0.035 0.000 1.149 160 G CA 0.587 45.716 45.100 0.050 0.000 0.785 160 G HN 0.624 nan 8.290 nan 0.000 0.536 161 G N -0.414 108.401 108.800 0.024 0.000 2.611 161 G HA2 0.395 4.355 3.960 -0.001 0.000 0.273 161 G HA3 0.395 4.355 3.960 -0.001 0.000 0.273 161 G C 1.306 176.287 174.900 0.135 0.000 1.305 161 G CA 0.184 45.301 45.100 0.028 0.000 1.010 161 G HN 0.212 nan 8.290 nan 0.000 0.509 162 G N -1.217 107.651 108.800 0.114 0.000 2.545 162 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 162 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 162 G C 1.644 176.654 174.900 0.183 0.000 1.218 162 G CA 1.585 46.804 45.100 0.199 0.000 0.787 162 G HN 0.488 nan 8.290 nan 0.000 0.571 163 V N 1.481 121.419 119.914 0.040 0.000 2.548 163 V HA 0.026 4.145 4.120 -0.001 0.000 0.249 163 V C 3.105 179.085 176.094 -0.189 0.000 1.055 163 V CA 1.693 63.931 62.300 -0.102 0.000 1.065 163 V CB -0.872 30.866 31.823 -0.142 0.000 0.681 163 V HN 0.463 nan 8.190 nan 0.000 0.462 164 G N 0.999 109.745 108.800 -0.090 0.000 2.421 164 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 164 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 164 G C 1.442 176.338 174.900 -0.007 0.000 1.171 164 G CA 1.179 46.226 45.100 -0.089 0.000 0.775 164 G HN 0.721 nan 8.290 nan 0.000 0.543 165 H N -0.022 119.058 119.070 0.016 0.000 2.457 165 H HA 0.045 4.601 4.556 -0.000 0.000 0.294 165 H C 2.352 177.718 175.328 0.063 0.000 1.064 165 H CA 1.413 57.529 56.048 0.114 0.000 1.330 165 H CB -0.761 29.158 29.762 0.262 0.000 1.395 165 H HN 0.242 nan 8.280 nan 0.000 0.541 166 V N 1.128 120.722 119.914 -0.534 0.000 2.725 166 V HA 0.130 4.249 4.120 -0.001 0.000 0.247 166 V C 2.699 178.663 176.094 -0.217 0.000 1.058 166 V CA 1.299 63.376 62.300 -0.372 0.000 1.080 166 V CB -0.830 30.790 31.823 -0.339 0.000 0.713 166 V HN 0.574 nan 8.190 nan 0.000 0.465 167 A N 0.198 122.863 122.820 -0.258 0.000 1.930 167 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 167 A C 2.109 179.601 177.584 -0.153 0.000 1.175 167 A CA 2.017 53.898 52.037 -0.260 0.000 0.627 167 A CB -0.561 18.175 19.000 -0.441 0.000 0.815 167 A HN 0.578 nan 8.150 nan 0.000 0.443 168 I N -0.504 119.994 120.570 -0.118 0.000 2.179 168 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 168 I C 2.780 178.858 176.117 -0.064 0.000 1.088 168 I CA 1.624 62.876 61.300 -0.081 0.000 1.357 168 I CB -0.410 37.554 38.000 -0.060 0.000 1.051 168 I HN 0.457 nan 8.210 nan 0.000 0.409 169 Q N 0.357 120.129 119.800 -0.046 0.000 2.119 169 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 169 Q C 2.324 178.337 176.000 0.021 0.000 0.972 169 Q CA 1.301 57.100 55.803 -0.008 0.000 0.847 169 Q CB 0.000 28.754 28.738 0.026 0.000 0.903 169 Q HN 0.549 nan 8.270 nan 0.000 0.433 170 I N 0.651 121.226 120.570 0.008 0.000 2.202 170 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 170 I C 2.434 178.535 176.117 -0.026 0.000 1.091 170 I CA 0.880 62.198 61.300 0.030 0.000 1.368 170 I CB -0.364 37.602 38.000 -0.057 0.000 1.058 170 I HN 0.146 nan 8.210 nan 0.000 0.410 171 A N 0.959 123.743 122.820 -0.059 0.000 1.902 171 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 171 A C 2.304 179.866 177.584 -0.036 0.000 1.181 171 A CA 1.440 53.443 52.037 -0.057 0.000 0.623 171 A CB -0.866 18.105 19.000 -0.048 0.000 0.818 171 A HN 0.363 nan 8.150 nan 0.000 0.443 172 L N -0.820 120.382 121.223 -0.035 0.000 2.017 172 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 172 L C 3.086 179.950 176.870 -0.010 0.000 1.073 172 L CA 1.146 55.966 54.840 -0.033 0.000 0.745 172 L CB -0.526 41.505 42.059 -0.046 0.000 0.894 172 L HN 0.437 nan 8.230 nan 0.000 0.432 173 A N -0.079 122.748 122.820 0.012 0.000 2.019 173 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 173 A C 2.143 179.747 177.584 0.034 0.000 1.164 173 A CA 1.277 53.337 52.037 0.037 0.000 0.644 173 A CB -0.429 18.621 19.000 0.083 0.000 0.805 173 A HN 0.383 nan 8.150 nan 0.000 0.449 174 R N -1.321 119.185 120.500 0.010 0.000 2.356 174 R HA 0.250 4.590 4.340 -0.001 0.000 0.234 174 R C 1.075 177.372 176.300 -0.005 0.000 0.929 174 R CA 0.462 56.560 56.100 -0.004 0.000 1.084 174 R CB -0.070 30.198 30.300 -0.053 0.000 1.105 174 R HN 0.639 nan 8.270 nan 0.000 0.515 175 G N 0.500 109.299 108.800 -0.000 0.000 2.141 175 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 175 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 175 G C 0.209 175.111 174.900 0.004 0.000 0.982 175 G CA 0.065 45.166 45.100 0.002 0.000 0.662 175 G HN 0.505 nan 8.290 nan 0.000 0.527 176 A N -0.209 122.611 122.820 -0.000 0.000 2.304 176 A HA 0.789 5.108 4.320 -0.001 0.000 0.271 176 A C 0.702 178.291 177.584 0.009 0.000 1.091 176 A CA -0.335 51.713 52.037 0.019 0.000 0.812 176 A CB 0.466 19.478 19.000 0.021 0.000 1.056 176 A HN 0.431 nan 8.150 nan 0.000 0.489 177 R N 0.764 121.295 120.500 0.051 0.000 2.196 177 R HA 0.419 4.759 4.340 -0.001 0.000 0.340 177 R C -1.185 175.107 176.300 -0.014 0.000 1.043 177 R CA -0.259 55.844 56.100 0.005 0.000 0.883 177 R CB 0.868 31.245 30.300 0.129 0.000 1.078 177 R HN 0.454 nan 8.270 nan 0.000 0.462 178 V N 4.965 124.751 119.914 -0.214 0.000 2.472 178 V HA 0.493 4.613 4.120 -0.001 0.000 0.290 178 V C -0.315 175.478 176.094 -0.502 0.000 1.037 178 V CA -0.502 61.681 62.300 -0.194 0.000 0.908 178 V CB 1.119 32.863 31.823 -0.131 0.000 0.985 178 V HN 0.501 nan 8.190 nan 0.000 0.454 179 F N 1.736 121.619 119.950 -0.111 0.000 2.577 179 F HA 0.863 5.389 4.527 -0.001 0.000 0.318 179 F C 0.183 175.834 175.800 -0.249 0.000 1.065 179 F CA -0.702 57.182 58.000 -0.193 0.000 0.929 179 F CB 2.279 41.158 39.000 -0.201 0.000 1.237 179 F HN 0.597 nan 8.300 nan 0.000 0.468 180 A N 0.801 123.575 122.820 -0.077 0.000 2.465 180 A HA 0.637 4.957 4.320 -0.001 0.000 0.292 180 A C -0.706 176.794 177.584 -0.140 0.000 1.041 180 A CA -0.820 51.145 52.037 -0.120 0.000 0.718 180 A CB 0.893 19.845 19.000 -0.079 0.000 1.266 180 A HN 0.745 nan 8.150 nan 0.000 0.403 181 T N 0.162 114.607 114.554 -0.182 0.000 2.869 181 T HA 0.762 5.111 4.350 -0.001 0.000 0.295 181 T C 0.125 174.783 174.700 -0.070 0.000 0.987 181 T CA 0.253 62.254 62.100 -0.166 0.000 1.109 181 T CB 1.342 70.089 68.868 -0.202 0.000 0.932 181 T HN 2.108 nan 8.240 nan 0.000 0.518 182 A N 2.702 125.501 122.820 -0.036 0.000 2.609 182 A HA 0.772 5.092 4.320 -0.001 0.000 0.291 182 A C -0.669 176.921 177.584 0.009 0.000 1.096 182 A CA -1.216 50.819 52.037 -0.002 0.000 0.684 182 A CB 1.331 20.343 19.000 0.021 0.000 1.282 182 A HN 0.669 nan 8.150 nan 0.000 0.412 183 R N 0.164 120.673 120.500 0.014 0.000 2.500 183 R HA 0.432 4.772 4.340 -0.001 0.000 0.275 183 R C 1.692 178.003 176.300 0.020 0.000 1.051 183 R CA 0.295 56.406 56.100 0.017 0.000 1.088 183 R CB 0.715 31.023 30.300 0.014 0.000 1.063 183 R HN 1.159 nan 8.270 nan 0.000 0.511 184 G N 1.249 110.062 108.800 0.022 0.000 2.867 184 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.244 184 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.244 184 G C 1.258 176.171 174.900 0.022 0.000 1.151 184 G CA 2.159 47.273 45.100 0.023 0.000 0.750 184 G HN 0.679 nan 8.290 nan 0.000 0.652 185 S N -0.323 115.386 115.700 0.015 0.000 2.465 185 S HA -0.066 4.403 4.470 -0.001 0.000 0.241 185 S C 1.494 176.105 174.600 0.018 0.000 1.000 185 S CA 1.913 60.119 58.200 0.010 0.000 0.964 185 S CB -0.048 63.149 63.200 -0.005 0.000 0.763 185 S HN 0.447 nan 8.310 nan 0.000 0.512 186 D N 0.659 121.076 120.400 0.028 0.000 2.417 186 D HA 0.300 4.940 4.640 -0.001 0.000 0.207 186 D C 1.701 178.068 176.300 0.111 0.000 1.075 186 D CA 0.017 54.056 54.000 0.065 0.000 0.851 186 D CB -0.036 40.786 40.800 0.037 0.000 0.976 186 D HN 0.352 nan 8.370 nan 0.000 0.505 187 L N 0.890 122.152 121.223 0.065 0.000 2.042 187 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 187 L C 2.457 179.355 176.870 0.047 0.000 1.076 187 L CA 1.281 56.150 54.840 0.049 0.000 0.749 187 L CB -0.239 41.841 42.059 0.035 0.000 0.893 187 L HN -0.042 nan 8.230 nan 0.000 0.432 188 E N -0.223 120.011 120.200 0.057 0.000 2.077 188 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 188 E C 2.059 178.689 176.600 0.050 0.000 0.989 188 E CA 1.383 57.809 56.400 0.043 0.000 0.800 188 E CB -0.432 29.295 29.700 0.046 0.000 0.746 188 E HN 0.450 nan 8.360 nan 0.000 0.452 189 Y N 0.193 120.482 120.300 -0.018 0.000 2.128 189 Y HA -0.210 4.340 4.550 -0.001 0.000 0.284 189 Y C 2.100 177.988 175.900 -0.019 0.000 1.154 189 Y CA 2.001 60.090 58.100 -0.020 0.000 1.149 189 Y CB -0.555 37.890 38.460 -0.026 0.000 0.976 189 Y HN -0.033 nan 8.280 nan 0.000 0.505 190 V N 1.406 121.282 119.914 -0.064 0.000 2.343 190 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 190 V C 2.635 178.623 176.094 -0.178 0.000 1.051 190 V CA 2.297 64.509 62.300 -0.148 0.000 1.036 190 V CB -0.767 31.046 31.823 -0.018 0.000 0.654 190 V HN 0.407 nan 8.190 nan 0.000 0.451 191 R N 0.206 120.638 120.500 -0.113 0.000 2.083 191 R HA -0.254 4.086 4.340 -0.001 0.000 0.237 191 R C 2.123 178.345 176.300 -0.129 0.000 1.137 191 R CA 2.443 58.481 56.100 -0.103 0.000 0.951 191 R CB -0.530 29.738 30.300 -0.055 0.000 0.851 191 R HN 0.643 nan 8.270 nan 0.000 0.434 192 D N -0.048 120.264 120.400 -0.147 0.000 2.218 192 D HA -0.133 4.506 4.640 -0.001 0.000 0.204 192 D C 1.934 178.118 176.300 -0.193 0.000 0.976 192 D CA 0.793 54.704 54.000 -0.149 0.000 0.853 192 D CB 0.034 40.756 40.800 -0.131 0.000 0.939 192 D HN 0.282 nan 8.370 nan 0.000 0.481 193 L N -1.155 119.897 121.223 -0.286 0.000 2.291 193 L HA 0.120 4.460 4.340 -0.001 0.000 0.214 193 L C 1.871 178.644 176.870 -0.161 0.000 1.120 193 L CA 1.006 55.694 54.840 -0.253 0.000 0.799 193 L CB -0.094 41.773 42.059 -0.320 0.000 0.925 193 L HN 0.434 nan 8.230 nan 0.000 0.446 194 G N -1.209 107.499 108.800 -0.154 0.000 2.205 194 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.180 194 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.180 194 G C 0.223 175.026 174.900 -0.162 0.000 1.004 194 G CA -0.140 44.881 45.100 -0.131 0.000 0.670 194 G HN 0.449 nan 8.290 nan 0.000 0.496 195 A N -0.051 122.660 122.820 -0.182 0.000 2.252 195 A HA 0.817 5.137 4.320 -0.001 0.000 0.305 195 A C 0.409 177.846 177.584 -0.245 0.000 1.097 195 A CA 0.463 52.359 52.037 -0.235 0.000 0.849 195 A CB 0.739 19.622 19.000 -0.196 0.000 1.142 195 A HN 0.606 nan 8.150 nan 0.000 0.499 196 T N 3.625 117.963 114.554 -0.361 0.000 2.727 196 T HA 0.468 4.818 4.350 -0.001 0.000 0.298 196 T C -2.464 172.144 174.700 -0.154 0.000 0.942 196 T CA -0.708 61.223 62.100 -0.282 0.000 0.997 196 T CB 0.674 69.274 68.868 -0.447 0.000 0.917 196 T HN 0.517 nan 8.240 nan 0.000 0.487 197 P HA 0.406 nan 4.420 nan 0.000 0.275 197 P C -0.850 176.446 177.300 -0.005 0.000 1.227 197 P CA -0.376 62.699 63.100 -0.041 0.000 0.781 197 P CB 0.995 32.685 31.700 -0.015 0.000 0.906 198 I N 1.827 122.379 120.570 -0.030 0.000 2.512 198 I HA 0.194 4.363 4.170 -0.001 0.000 0.287 198 I C 0.333 176.437 176.117 -0.022 0.000 1.069 198 I CA -0.816 60.474 61.300 -0.017 0.000 1.056 198 I CB 2.090 39.978 38.000 -0.187 0.000 1.229 198 I HN 0.259 nan 8.210 nan 0.000 0.429 199 D N 5.085 125.509 120.400 0.040 0.000 2.450 199 D HA 0.062 4.701 4.640 -0.001 0.000 0.247 199 D C 1.013 177.337 176.300 0.041 0.000 1.162 199 D CA 0.239 54.264 54.000 0.043 0.000 0.879 199 D CB 1.715 42.554 40.800 0.065 0.000 1.163 199 D HN 0.736 nan 8.370 nan 0.000 0.472 200 A N 3.186 126.020 122.820 0.024 0.000 2.178 200 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 200 A C 2.023 179.653 177.584 0.078 0.000 1.157 200 A CA 1.470 53.528 52.037 0.035 0.000 0.689 200 A CB -0.297 18.715 19.000 0.021 0.000 0.787 200 A HN 0.596 nan 8.150 nan 0.000 0.465 201 S N -0.690 115.057 115.700 0.079 0.000 2.527 201 S HA 0.108 4.578 4.470 -0.001 0.000 0.222 201 S C 0.924 175.589 174.600 0.109 0.000 0.985 201 S CA -0.378 57.870 58.200 0.081 0.000 0.921 201 S CB -0.106 63.131 63.200 0.061 0.000 0.772 201 S HN 0.574 nan 8.310 nan 0.000 0.529 202 R N 1.659 122.255 120.500 0.160 0.000 2.615 202 R HA 0.322 4.661 4.340 -0.001 0.000 0.270 202 R C -0.232 176.207 176.300 0.233 0.000 1.081 202 R CA -0.347 55.878 56.100 0.209 0.000 1.154 202 R CB 0.328 30.807 30.300 0.298 0.000 1.063 202 R HN 0.297 nan 8.270 nan 0.000 0.519 203 E N 2.259 122.518 120.200 0.098 0.000 2.331 203 E HA 0.079 4.429 4.350 -0.001 0.000 0.272 203 E C -1.730 174.652 176.600 -0.364 0.000 1.036 203 E CA -2.171 54.205 56.400 -0.039 0.000 0.864 203 E CB 0.927 30.596 29.700 -0.052 0.000 1.035 203 E HN 0.343 nan 8.360 nan 0.000 0.408 204 P HA -0.219 nan 4.420 nan 0.000 0.216 204 P C 1.124 178.005 177.300 -0.699 0.000 1.153 204 P CA 1.498 63.963 63.100 -1.057 0.000 0.858 204 P CB 0.293 31.790 31.700 -0.338 0.000 0.789 205 E N -0.314 119.683 120.200 -0.337 0.000 2.160 205 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 205 E C 1.166 177.649 176.600 -0.196 0.000 0.991 205 E CA 1.429 57.703 56.400 -0.211 0.000 0.810 205 E CB -1.221 28.399 29.700 -0.132 0.000 0.742 205 E HN 0.309 nan 8.360 nan 0.000 0.466 206 D N 0.814 121.093 120.400 -0.202 0.000 2.110 206 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 206 D C 2.200 178.484 176.300 -0.027 0.000 0.975 206 D CA 1.364 55.307 54.000 -0.094 0.000 0.839 206 D CB -0.609 40.173 40.800 -0.029 0.000 0.996 206 D HN 0.511 nan 8.370 nan 0.000 0.464 207 Y N 0.150 120.493 120.300 0.072 0.000 2.439 207 Y HA 0.251 4.800 4.550 -0.001 0.000 0.292 207 Y C 2.168 178.149 175.900 0.135 0.000 1.130 207 Y CA 0.707 58.893 58.100 0.143 0.000 1.254 207 Y CB -0.497 38.116 38.460 0.255 0.000 1.000 207 Y HN -0.111 nan 8.280 nan 0.000 0.554 208 A N 1.459 124.329 122.820 0.083 0.000 1.929 208 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 208 A C 2.441 179.938 177.584 -0.144 0.000 1.176 208 A CA 1.399 53.403 52.037 -0.056 0.000 0.628 208 A CB -1.144 17.771 19.000 -0.141 0.000 0.816 208 A HN 0.603 nan 8.150 nan 0.000 0.444 209 A N -0.220 122.534 122.820 -0.110 0.000 1.873 209 A HA -0.176 4.143 4.320 -0.001 0.000 0.215 209 A C 2.054 179.566 177.584 -0.120 0.000 1.186 209 A CA 1.734 53.705 52.037 -0.111 0.000 0.616 209 A CB -0.540 18.405 19.000 -0.091 0.000 0.823 209 A HN 0.632 nan 8.150 nan 0.000 0.442 210 E N -1.310 118.804 120.200 -0.143 0.000 2.072 210 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 210 E C 1.528 177.927 176.600 -0.336 0.000 0.985 210 E CA 1.215 57.455 56.400 -0.268 0.000 0.801 210 E CB -0.107 29.355 29.700 -0.397 0.000 0.750 210 E HN 0.772 nan 8.360 nan 0.000 0.452 211 H N -1.474 117.586 119.070 -0.016 0.000 2.648 211 H HA 0.102 4.658 4.556 -0.001 0.000 0.265 211 H C 1.013 176.185 175.328 -0.259 0.000 0.961 211 H CA 1.387 57.387 56.048 -0.079 0.000 1.185 211 H CB 1.076 30.761 29.762 -0.129 0.000 1.449 211 H HN 0.221 nan 8.280 nan 0.000 0.523 212 T N -3.182 111.223 114.554 -0.248 0.000 3.393 212 T HA 0.521 4.871 4.350 -0.001 0.000 0.298 212 T C 0.950 175.533 174.700 -0.195 0.000 1.004 212 T CA 0.144 62.056 62.100 -0.313 0.000 0.956 212 T CB 0.014 68.501 68.868 -0.635 0.000 1.182 212 T HN 0.264 nan 8.240 nan 0.000 0.497 213 A N 0.392 123.134 122.820 -0.129 0.000 2.799 213 A HA 0.130 4.450 4.320 -0.001 0.000 0.287 213 A C 1.980 179.497 177.584 -0.110 0.000 1.484 213 A CA 1.162 53.142 52.037 -0.095 0.000 0.813 213 A CB -2.283 16.677 19.000 -0.066 0.000 1.009 213 A HN 2.361 nan 8.150 nan 0.000 0.545 214 G N -2.740 105.975 108.800 -0.143 0.000 2.168 214 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.263 214 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.263 214 G C 0.717 175.531 174.900 -0.144 0.000 0.977 214 G CA 1.134 46.152 45.100 -0.137 0.000 0.659 214 G HN 0.966 nan 8.290 nan 0.000 0.533 215 Q N -0.169 119.532 119.800 -0.166 0.000 2.187 215 Q HA 0.348 4.688 4.340 -0.001 0.000 0.199 215 Q C 1.663 177.562 176.000 -0.168 0.000 0.957 215 Q CA 1.724 57.439 55.803 -0.147 0.000 0.857 215 Q CB -0.005 28.657 28.738 -0.127 0.000 0.929 215 Q HN 1.913 nan 8.270 nan 0.000 0.453 216 G N 0.179 108.810 108.800 -0.283 0.000 2.592 216 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.684 216 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.684 216 G C -1.126 173.540 174.900 -0.389 0.000 1.291 216 G CA -0.836 44.105 45.100 -0.264 0.000 0.891 216 G HN 0.084 nan 8.290 nan 0.000 0.544 217 F N 0.396 120.356 119.950 0.018 0.000 2.425 217 F HA 0.451 4.977 4.527 -0.001 0.000 0.331 217 F C 1.471 177.308 175.800 0.062 0.000 1.085 217 F CA -0.530 57.487 58.000 0.028 0.000 1.028 217 F CB 1.432 40.456 39.000 0.040 0.000 1.177 217 F HN 0.430 nan 8.300 nan 0.000 0.487 218 D N 0.890 121.434 120.400 0.239 0.000 2.117 218 D HA -0.090 4.550 4.640 -0.001 0.000 0.197 218 D C 0.144 176.557 176.300 0.188 0.000 0.987 218 D CA 1.655 55.763 54.000 0.180 0.000 0.829 218 D CB 0.171 41.061 40.800 0.149 0.000 0.961 218 D HN 0.148 nan 8.370 nan 0.000 0.460 219 L N 0.368 121.708 121.223 0.195 0.000 2.438 219 L HA 0.348 4.687 4.340 -0.001 0.000 0.270 219 L C -1.399 175.542 176.870 0.118 0.000 0.972 219 L CA -0.708 54.207 54.840 0.126 0.000 0.831 219 L CB 2.372 44.463 42.059 0.055 0.000 1.273 219 L HN -0.344 nan 8.230 nan 0.000 0.405 220 V N 5.295 125.268 119.914 0.099 0.000 2.409 220 V HA 0.371 4.490 4.120 -0.001 0.000 0.291 220 V C -1.266 174.867 176.094 0.065 0.000 1.020 220 V CA -0.584 61.760 62.300 0.074 0.000 0.848 220 V CB 1.433 33.326 31.823 0.117 0.000 0.990 220 V HN 0.627 nan 8.190 nan 0.000 0.430 221 Y N 3.808 124.076 120.300 -0.053 0.000 2.417 221 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 221 Y C -0.013 175.858 175.900 -0.048 0.000 0.961 221 Y CA -1.782 56.282 58.100 -0.061 0.000 1.215 221 Y CB 1.125 39.534 38.460 -0.084 0.000 1.120 221 Y HN 0.803 nan 8.280 nan 0.000 0.499 222 D N 3.008 123.580 120.400 0.287 0.000 2.339 222 D HA 0.109 4.749 4.640 -0.001 0.000 0.241 222 D C 0.758 177.215 176.300 0.261 0.000 1.183 222 D CA 0.077 54.184 54.000 0.178 0.000 0.859 222 D CB 0.952 41.775 40.800 0.038 0.000 1.067 222 D HN 0.592 nan 8.370 nan 0.000 0.484 223 T N 0.990 115.636 114.554 0.152 0.000 3.054 223 T HA 0.151 4.501 4.350 -0.001 0.000 0.255 223 T C 1.387 176.137 174.700 0.084 0.000 1.035 223 T CA -0.101 62.060 62.100 0.102 0.000 0.941 223 T CB -0.152 68.696 68.868 -0.035 0.000 1.026 223 T HN 0.405 nan 8.240 nan 0.000 0.533 224 L N 0.261 121.528 121.223 0.073 0.000 2.577 224 L HA 0.512 4.852 4.340 -0.001 0.000 0.225 224 L C 1.666 178.583 176.870 0.078 0.000 1.053 224 L CA 0.287 55.169 54.840 0.069 0.000 0.866 224 L CB -0.434 41.654 42.059 0.048 0.000 1.132 224 L HN 0.597 nan 8.230 nan 0.000 0.486 225 G N -0.063 108.768 108.800 0.051 0.000 2.642 225 G HA2 0.039 3.999 3.960 -0.001 0.000 0.231 225 G HA3 0.039 3.999 3.960 -0.001 0.000 0.231 225 G C 0.501 175.439 174.900 0.064 0.000 1.338 225 G CA -0.333 44.796 45.100 0.048 0.000 0.883 225 G HN 0.756 nan 8.290 nan 0.000 0.570 226 G N -0.692 108.191 108.800 0.138 0.000 2.594 226 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.297 226 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.297 226 G C -0.529 174.465 174.900 0.155 0.000 1.273 226 G CA 1.400 46.598 45.100 0.163 0.000 0.974 226 G HN 1.300 nan 8.290 nan 0.000 0.552 227 P HA -0.002 nan 4.420 nan 0.000 0.220 227 P C 1.966 179.272 177.300 0.009 0.000 1.144 227 P CA 1.614 64.749 63.100 0.059 0.000 0.800 227 P CB -0.110 31.618 31.700 0.047 0.000 0.772 228 V N -0.739 119.176 119.914 0.000 0.000 2.626 228 V HA -0.183 3.937 4.120 -0.001 0.000 0.252 228 V C 2.240 178.262 176.094 -0.120 0.000 1.067 228 V CA 1.263 63.549 62.300 -0.023 0.000 1.081 228 V CB -1.054 30.771 31.823 0.003 0.000 0.686 228 V HN 0.101 nan 8.190 nan 0.000 0.468 229 L N 0.418 121.503 121.223 -0.230 0.000 2.093 229 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 229 L C 2.072 178.457 176.870 -0.810 0.000 1.085 229 L CA 1.905 56.416 54.840 -0.548 0.000 0.755 229 L CB -0.907 40.668 42.059 -0.806 0.000 0.904 229 L HN 0.318 nan 8.230 nan 0.000 0.435 230 D N -0.025 120.088 120.400 -0.477 0.000 2.144 230 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 230 D C 2.121 178.352 176.300 -0.116 0.000 0.978 230 D CA 1.409 55.239 54.000 -0.282 0.000 0.833 230 D CB -0.004 40.794 40.800 -0.003 0.000 0.961 230 D HN 0.492 nan 8.370 nan 0.000 0.470 231 A N 0.991 123.768 122.820 -0.072 0.000 1.933 231 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 231 A C 2.474 180.086 177.584 0.047 0.000 1.175 231 A CA 1.565 53.612 52.037 0.018 0.000 0.628 231 A CB -0.436 18.597 19.000 0.055 0.000 0.814 231 A HN 0.119 nan 8.150 nan 0.000 0.444 232 S N -0.513 115.168 115.700 -0.032 0.000 2.382 232 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 232 S C 1.557 176.273 174.600 0.193 0.000 1.027 232 S CA 1.230 59.456 58.200 0.044 0.000 0.991 232 S CB -0.469 62.703 63.200 -0.047 0.000 0.823 232 S HN 0.534 nan 8.310 nan 0.000 0.469 233 F N 1.729 121.699 119.950 0.034 0.000 2.216 233 F HA -0.004 4.522 4.527 -0.000 0.000 0.300 233 F C 2.805 178.632 175.800 0.044 0.000 1.085 233 F CA 0.430 58.449 58.000 0.031 0.000 1.326 233 F CB -1.342 37.656 39.000 -0.003 0.000 1.027 233 F HN 0.215 nan 8.300 nan 0.000 0.497 234 S N -0.232 115.605 115.700 0.229 0.000 2.387 234 S HA -0.014 4.456 4.470 -0.001 0.000 0.226 234 S C 2.199 176.862 174.600 0.104 0.000 1.026 234 S CA 0.936 59.209 58.200 0.122 0.000 0.972 234 S CB -0.324 62.914 63.200 0.062 0.000 0.814 234 S HN 0.232 nan 8.310 nan 0.000 0.477 235 A N 0.662 123.581 122.820 0.166 0.000 2.119 235 A HA 0.306 4.626 4.320 -0.001 0.000 0.216 235 A C 1.043 178.817 177.584 0.317 0.000 1.152 235 A CA 0.274 52.469 52.037 0.264 0.000 0.708 235 A CB -0.472 18.781 19.000 0.422 0.000 0.805 235 A HN 0.421 nan 8.150 nan 0.000 0.460 236 V N 0.940 121.004 119.914 0.249 0.000 2.715 236 V HA 0.169 4.289 4.120 -0.001 0.000 0.299 236 V C 0.576 176.740 176.094 0.117 0.000 1.054 236 V CA -0.383 62.049 62.300 0.221 0.000 1.077 236 V CB 0.929 32.882 31.823 0.216 0.000 0.972 236 V HN 0.539 nan 8.190 nan 0.000 0.484 237 K N 5.327 125.784 120.400 0.094 0.000 2.138 237 K HA 0.279 4.599 4.320 -0.001 0.000 0.251 237 K C 0.356 176.939 176.600 -0.028 0.000 1.015 237 K CA -0.614 55.679 56.287 0.010 0.000 0.917 237 K CB 0.479 32.990 32.500 0.018 0.000 1.021 237 K HN 0.806 nan 8.250 nan 0.000 0.485 238 R N 2.135 122.552 120.500 -0.138 0.000 2.522 238 R HA -0.084 4.256 4.340 -0.001 0.000 0.284 238 R C -0.528 175.602 176.300 -0.283 0.000 1.032 238 R CA 0.512 56.392 56.100 -0.366 0.000 1.049 238 R CB -0.066 29.863 30.300 -0.618 0.000 0.956 238 R HN 0.737 nan 8.270 nan 0.000 0.422 239 F N 0.032 119.988 119.950 0.010 0.000 2.748 239 F HA -0.212 4.315 4.527 -0.000 0.000 0.370 239 F C 0.921 176.730 175.800 0.016 0.000 0.620 239 F CA 1.091 59.091 58.000 0.000 0.000 1.233 239 F CB -2.185 36.815 39.000 0.000 0.000 1.708 239 F HN 0.768 nan 8.300 nan 0.000 0.298 240 G N -1.407 107.489 108.800 0.161 0.000 2.611 240 G HA2 0.377 4.336 3.960 -0.001 0.000 0.273 240 G HA3 0.377 4.336 3.960 -0.001 0.000 0.273 240 G C -0.829 174.179 174.900 0.180 0.000 1.305 240 G CA 0.065 45.264 45.100 0.165 0.000 1.010 240 G HN 0.585 nan 8.290 nan 0.000 0.509 241 H N -2.081 117.039 119.070 0.084 0.000 2.679 241 H HA 0.531 5.087 4.556 -0.000 0.000 0.360 241 H C -1.287 174.084 175.328 0.071 0.000 1.105 241 H CA -0.853 55.228 56.048 0.056 0.000 1.196 241 H CB 2.119 31.887 29.762 0.009 0.000 1.636 241 H HN 0.299 nan 8.280 nan 0.000 0.531 242 V N 5.965 126.146 119.914 0.445 0.000 2.540 242 V HA 0.359 4.479 4.120 -0.001 0.000 0.302 242 V C -0.442 175.730 176.094 0.131 0.000 1.035 242 V CA -0.682 61.796 62.300 0.298 0.000 0.873 242 V CB 1.547 33.674 31.823 0.506 0.000 0.992 242 V HN 0.574 nan 8.190 nan 0.000 0.428 243 V N 1.694 121.507 119.914 -0.168 0.000 2.823 243 V HA 0.980 5.099 4.120 -0.001 0.000 0.312 243 V C -0.511 175.357 176.094 -0.377 0.000 1.072 243 V CA -0.442 61.577 62.300 -0.468 0.000 0.937 243 V CB 2.035 33.377 31.823 -0.802 0.000 1.013 243 V HN 0.851 nan 8.190 nan 0.000 0.430 244 S N 1.714 117.244 115.700 -0.283 0.000 2.540 244 S HA 0.487 4.957 4.470 -0.001 0.000 0.275 244 S C 0.264 174.822 174.600 -0.070 0.000 1.123 244 S CA -0.020 58.139 58.200 -0.068 0.000 0.907 244 S CB 1.568 64.820 63.200 0.087 0.000 1.081 244 S HN 1.846 nan 8.310 nan 0.000 0.476 245 C N 3.729 123.085 119.300 0.094 0.000 2.855 245 C HA 0.590 5.049 4.460 -0.001 0.000 0.279 245 C C 0.618 175.648 174.990 0.067 0.000 1.270 245 C CA -0.469 58.615 59.018 0.109 0.000 1.702 245 C CB -1.982 25.909 27.740 0.251 0.000 1.949 245 C HN 0.670 nan 8.230 nan 0.000 0.618 246 L N 1.071 122.274 121.223 -0.032 0.000 3.320 246 L HA 0.359 4.699 4.340 -0.001 0.000 0.331 246 L C 1.027 177.769 176.870 -0.213 0.000 1.306 246 L CA 0.130 54.949 54.840 -0.035 0.000 0.892 246 L CB 0.420 42.580 42.059 0.167 0.000 1.337 246 L HN 0.391 nan 8.230 nan 0.000 0.604 247 G N -1.235 107.293 108.800 -0.455 0.000 3.636 247 G HA2 0.108 4.068 3.960 -0.001 0.000 0.260 247 G HA3 0.108 4.068 3.960 -0.001 0.000 0.260 247 G C 0.063 174.770 174.900 -0.322 0.000 1.014 247 G CA -0.211 44.727 45.100 -0.269 0.000 1.797 247 G HN 0.466 nan 8.290 nan 0.000 0.637 248 W N 1.052 122.427 121.300 0.125 0.000 2.942 248 W HA 0.300 4.960 4.660 -0.001 0.000 0.263 248 W C 1.641 178.217 176.519 0.095 0.000 1.296 248 W CA -0.106 57.291 57.345 0.085 0.000 1.504 248 W CB 0.573 30.087 29.460 0.089 0.000 1.096 248 W HN 0.425 nan 8.180 nan 0.000 0.639 249 G N 0.059 109.041 108.800 0.303 0.000 2.525 249 G HA2 0.343 4.303 3.960 -0.001 0.000 0.287 249 G HA3 0.343 4.303 3.960 -0.001 0.000 0.287 249 G C -0.506 174.389 174.900 -0.008 0.000 1.350 249 G CA -0.352 44.816 45.100 0.112 0.000 1.039 249 G HN -0.212 nan 8.290 nan 0.000 0.513 250 T N -0.706 113.723 114.554 -0.207 0.000 2.882 250 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 250 T C -0.769 173.639 174.700 -0.487 0.000 0.992 250 T CA -0.445 61.547 62.100 -0.179 0.000 1.076 250 T CB 0.178 68.988 68.868 -0.097 0.000 0.961 250 T HN 0.438 nan 8.240 nan 0.000 0.490 251 H N 2.220 121.307 119.070 0.028 0.000 2.930 251 H HA 0.321 4.876 4.556 -0.001 0.000 0.371 251 H C -0.701 174.677 175.328 0.084 0.000 1.169 251 H CA -0.962 55.120 56.048 0.056 0.000 1.157 251 H CB 1.894 31.699 29.762 0.071 0.000 1.789 251 H HN 0.469 nan 8.280 nan 0.000 0.547 252 K N 2.326 122.854 120.400 0.212 0.000 2.383 252 K HA 0.135 4.454 4.320 -0.001 0.000 0.286 252 K C 0.404 177.096 176.600 0.155 0.000 1.051 252 K CA -0.016 56.356 56.287 0.143 0.000 0.974 252 K CB 0.099 32.675 32.500 0.128 0.000 0.968 252 K HN 0.538 nan 8.250 nan 0.000 0.475 253 L N 3.674 124.918 121.223 0.035 0.000 2.567 253 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 253 L C 1.863 178.647 176.870 -0.143 0.000 1.119 253 L CA 0.390 55.166 54.840 -0.106 0.000 0.871 253 L CB -0.312 41.674 42.059 -0.122 0.000 1.036 253 L HN 0.859 nan 8.230 nan 0.000 0.459 254 A N 1.549 124.335 122.820 -0.056 0.000 1.940 254 A HA -0.188 4.132 4.320 -0.001 0.000 0.221 254 A C -0.095 177.498 177.584 0.015 0.000 1.190 254 A CA 1.931 53.926 52.037 -0.071 0.000 0.647 254 A CB -1.701 17.347 19.000 0.080 0.000 0.821 254 A HN 0.266 nan 8.150 nan 0.000 0.457 255 P HA -0.154 nan 4.420 nan 0.000 0.216 255 P C 1.387 178.664 177.300 -0.038 0.000 1.150 255 P CA 0.961 64.122 63.100 0.102 0.000 0.843 255 P CB -0.141 31.617 31.700 0.097 0.000 0.787 256 L N -1.724 119.359 121.223 -0.234 0.000 2.141 256 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 256 L C 2.313 179.092 176.870 -0.153 0.000 1.094 256 L CA 1.291 55.984 54.840 -0.246 0.000 0.763 256 L CB -0.756 41.074 42.059 -0.382 0.000 0.908 256 L HN 0.009 nan 8.230 nan 0.000 0.437 257 S N -0.521 115.072 115.700 -0.179 0.000 2.348 257 S HA -0.050 4.420 4.470 -0.001 0.000 0.219 257 S C 1.772 176.280 174.600 -0.152 0.000 1.033 257 S CA 0.802 58.882 58.200 -0.201 0.000 0.974 257 S CB -0.223 62.785 63.200 -0.319 0.000 0.868 257 S HN 0.188 nan 8.310 nan 0.000 0.459 258 F N 1.927 121.826 119.950 -0.086 0.000 2.154 258 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 258 F C 2.036 177.766 175.800 -0.118 0.000 1.087 258 F CA 1.188 59.138 58.000 -0.084 0.000 1.274 258 F CB -0.208 38.749 39.000 -0.072 0.000 1.009 258 F HN 0.114 nan 8.300 nan 0.000 0.485 259 K N -0.157 120.274 120.400 0.051 0.000 2.397 259 K HA 0.090 4.409 4.320 -0.001 0.000 0.202 259 K C 0.080 176.578 176.600 -0.169 0.000 1.022 259 K CA 0.016 56.248 56.287 -0.091 0.000 1.141 259 K CB 0.073 32.531 32.500 -0.070 0.000 0.857 259 K HN 0.229 nan 8.250 nan 0.000 0.514 260 Q N -0.276 119.472 119.800 -0.087 0.000 2.411 260 Q HA -0.236 4.104 4.340 -0.001 0.000 0.305 260 Q C -0.356 175.668 176.000 0.040 0.000 1.273 260 Q CA 0.406 56.208 55.803 -0.001 0.000 0.895 260 Q CB -1.505 27.296 28.738 0.105 0.000 1.198 260 Q HN 0.425 nan 8.270 nan 0.000 0.470 261 A N -0.217 122.587 122.820 -0.027 0.000 2.248 261 A HA 0.825 5.145 4.320 -0.001 0.000 0.316 261 A C 0.266 177.822 177.584 -0.046 0.000 1.101 261 A CA -0.188 51.843 52.037 -0.010 0.000 0.875 261 A CB 1.348 20.337 19.000 -0.019 0.000 1.207 261 A HN 0.131 nan 8.150 nan 0.000 0.504 262 T N -0.193 114.325 114.554 -0.060 0.000 2.893 262 T HA 0.567 4.917 4.350 -0.001 0.000 0.291 262 T C -1.668 173.019 174.700 -0.021 0.000 1.028 262 T CA -0.005 61.999 62.100 -0.160 0.000 0.995 262 T CB 1.154 69.765 68.868 -0.428 0.000 1.051 262 T HN 0.570 nan 8.240 nan 0.000 0.470 263 Y N 0.861 121.102 120.300 -0.098 0.000 2.442 263 Y HA 0.653 5.202 4.550 -0.001 0.000 0.344 263 Y C -1.038 174.924 175.900 0.103 0.000 0.976 263 Y CA -0.591 57.563 58.100 0.091 0.000 1.040 263 Y CB 1.780 40.285 38.460 0.076 0.000 1.228 263 Y HN 0.624 nan 8.280 nan 0.000 0.451 264 S N 3.030 118.247 115.700 -0.805 0.000 2.536 264 S HA 0.749 5.219 4.470 -0.001 0.000 0.287 264 S C -0.368 173.647 174.600 -0.976 0.000 1.101 264 S CA -0.509 57.308 58.200 -0.639 0.000 0.950 264 S CB 1.745 64.855 63.200 -0.151 0.000 1.056 264 S HN 1.059 nan 8.310 nan 0.000 0.481 265 G N 0.677 109.137 108.800 -0.568 0.000 2.437 265 G HA2 0.624 4.584 3.960 -0.001 0.000 0.319 265 G HA3 0.624 4.584 3.960 -0.001 0.000 0.319 265 G C -1.173 173.595 174.900 -0.220 0.000 1.158 265 G CA -0.500 44.381 45.100 -0.364 0.000 0.899 265 G HN 0.592 nan 8.290 nan 0.000 0.502 266 V N 1.002 120.825 119.914 -0.151 0.000 2.588 266 V HA 0.557 4.677 4.120 -0.001 0.000 0.304 266 V C -1.326 174.870 176.094 0.170 0.000 1.042 266 V CA -0.561 61.737 62.300 -0.003 0.000 0.877 266 V CB 1.676 33.498 31.823 -0.001 0.000 0.996 266 V HN 0.661 nan 8.190 nan 0.000 0.425 267 F N 3.397 123.383 119.950 0.060 0.000 2.971 267 F HA 0.358 4.885 4.527 -0.001 0.000 0.373 267 F C 1.243 177.183 175.800 0.234 0.000 1.288 267 F CA -0.528 57.578 58.000 0.176 0.000 1.204 267 F CB 1.218 40.343 39.000 0.207 0.000 1.852 267 F HN 0.521 nan 8.300 nan 0.000 0.624 268 T N 3.092 117.663 114.554 0.029 0.000 2.737 268 T HA -0.203 4.147 4.350 -0.001 0.000 0.269 268 T C 2.251 176.922 174.700 -0.049 0.000 1.040 268 T CA 1.854 63.984 62.100 0.050 0.000 1.142 268 T CB -0.142 68.759 68.868 0.056 0.000 0.861 268 T HN 0.534 nan 8.240 nan 0.000 0.456 269 L N 0.323 121.269 121.223 -0.463 0.000 2.187 269 L HA -0.161 4.179 4.340 -0.001 0.000 0.213 269 L C 2.491 179.171 176.870 -0.316 0.000 1.100 269 L CA 1.402 55.986 54.840 -0.427 0.000 0.765 269 L CB -0.767 40.944 42.059 -0.581 0.000 0.904 269 L HN 0.349 nan 8.230 nan 0.000 0.437 270 H N 0.536 119.335 119.070 -0.452 0.000 2.357 270 H HA -0.211 4.344 4.556 -0.001 0.000 0.296 270 H C 2.191 177.492 175.328 -0.045 0.000 1.108 270 H CA 2.332 58.348 56.048 -0.054 0.000 1.273 270 H CB -0.198 29.639 29.762 0.126 0.000 1.367 270 H HN 0.135 nan 8.280 nan 0.000 0.498 271 T N 0.570 115.031 114.554 -0.154 0.000 2.665 271 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 271 T C 2.189 176.678 174.700 -0.353 0.000 1.035 271 T CA 1.714 63.611 62.100 -0.338 0.000 1.151 271 T CB -0.286 68.206 68.868 -0.627 0.000 0.862 271 T HN 0.277 nan 8.240 nan 0.000 0.438 272 L N 0.010 121.093 121.223 -0.232 0.000 2.209 272 L HA 0.131 4.471 4.340 -0.001 0.000 0.207 272 L C 2.329 179.127 176.870 -0.119 0.000 1.094 272 L CA 0.650 55.400 54.840 -0.149 0.000 0.790 272 L CB -0.431 41.605 42.059 -0.040 0.000 0.932 272 L HN 0.241 nan 8.230 nan 0.000 0.447 273 L N -0.318 120.834 121.223 -0.118 0.000 2.156 273 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 273 L C 2.330 179.138 176.870 -0.103 0.000 1.095 273 L CA 0.991 55.795 54.840 -0.060 0.000 0.770 273 L CB -0.445 41.637 42.059 0.038 0.000 0.914 273 L HN 0.205 nan 8.230 nan 0.000 0.439 274 A N -1.866 120.804 122.820 -0.250 0.000 2.390 274 A HA 0.111 4.431 4.320 -0.001 0.000 0.232 274 A C 0.572 178.038 177.584 -0.196 0.000 1.233 274 A CA -0.271 51.620 52.037 -0.243 0.000 0.907 274 A CB 0.059 18.793 19.000 -0.444 0.000 0.967 274 A HN 0.443 nan 8.150 nan 0.000 0.512 275 N N 1.047 119.627 118.700 -0.201 0.000 2.727 275 N HA -0.145 4.594 4.740 -0.001 0.000 0.251 275 N C -0.573 174.850 175.510 -0.145 0.000 1.040 275 N CA 1.512 54.469 53.050 -0.156 0.000 0.712 275 N CB -1.126 37.303 38.487 -0.095 0.000 0.912 275 N HN 0.954 nan 8.380 nan 0.000 0.545 276 E N -1.921 118.167 120.200 -0.187 0.000 2.292 276 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 276 E C 0.623 177.150 176.600 -0.121 0.000 0.881 276 E CA -0.514 55.817 56.400 -0.114 0.000 0.754 276 E CB 1.679 31.349 29.700 -0.050 0.000 1.201 276 E HN 0.086 nan 8.360 nan 0.000 0.425 277 G N 2.235 110.988 108.800 -0.077 0.000 2.198 277 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 277 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 277 G C 0.390 175.216 174.900 -0.123 0.000 1.042 277 G CA 0.314 45.382 45.100 -0.053 0.000 0.791 277 G HN 0.430 nan 8.290 nan 0.000 0.502 278 L N 0.183 121.304 121.223 -0.170 0.000 2.083 278 L HA 0.142 4.482 4.340 -0.001 0.000 0.209 278 L C 3.138 179.966 176.870 -0.070 0.000 1.083 278 L CA 2.915 57.618 54.840 -0.228 0.000 0.752 278 L CB -0.821 41.145 42.059 -0.154 0.000 0.899 278 L HN 0.576 nan 8.230 nan 0.000 0.433 279 A N -1.513 121.310 122.820 0.006 0.000 1.972 279 A HA -0.297 4.023 4.320 -0.001 0.000 0.219 279 A C 2.238 179.905 177.584 0.139 0.000 1.169 279 A CA 1.730 53.805 52.037 0.063 0.000 0.635 279 A CB -0.848 18.184 19.000 0.053 0.000 0.810 279 A HN 0.548 nan 8.150 nan 0.000 0.446 280 H N -1.362 117.744 119.070 0.059 0.000 2.421 280 H HA -0.104 4.451 4.556 -0.000 0.000 0.298 280 H C 1.504 176.972 175.328 0.232 0.000 1.087 280 H CA 1.496 57.621 56.048 0.128 0.000 1.330 280 H CB -0.280 29.573 29.762 0.152 0.000 1.388 280 H HN 0.418 nan 8.280 nan 0.000 0.526 281 F N -0.154 119.760 119.950 -0.060 0.000 2.051 281 F HA -0.003 4.524 4.527 -0.001 0.000 0.296 281 F C 2.842 178.529 175.800 -0.189 0.000 1.122 281 F CA 1.460 59.371 58.000 -0.148 0.000 1.201 281 F CB -1.160 37.788 39.000 -0.088 0.000 0.978 281 F HN 0.321 nan 8.300 nan 0.000 0.472 282 G N -0.421 108.432 108.800 0.089 0.000 2.442 282 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.219 282 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.219 282 G C 1.021 175.878 174.900 -0.071 0.000 1.141 282 G CA 0.452 45.548 45.100 -0.007 0.000 0.763 282 G HN 0.188 nan 8.290 nan 0.000 0.554 286 R N 1.125 121.507 120.500 -0.198 0.000 2.092 286 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 286 R C 1.971 178.179 176.300 -0.153 0.000 1.119 286 R CA 1.432 57.469 56.100 -0.105 0.000 0.970 286 R CB 0.224 30.481 30.300 -0.072 0.000 0.864 286 R HN 0.237 nan 8.270 nan 0.000 0.440 287 E N 0.121 120.165 120.200 -0.261 0.000 2.077 287 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 287 E C 1.923 178.383 176.600 -0.232 0.000 0.989 287 E CA 1.340 57.594 56.400 -0.243 0.000 0.800 287 E CB -0.252 29.131 29.700 -0.528 0.000 0.746 287 E HN 0.396 nan 8.360 nan 0.000 0.452 288 A N 1.740 124.220 122.820 -0.566 0.000 1.908 288 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 288 A C 2.019 179.428 177.584 -0.293 0.000 1.181 288 A CA 2.060 53.629 52.037 -0.780 0.000 0.627 288 A CB -0.627 17.503 19.000 -1.451 0.000 0.818 288 A HN 0.232 nan 8.150 nan 0.000 0.445 289 D N -0.100 120.195 120.400 -0.175 0.000 2.123 289 D HA -0.071 4.569 4.640 -0.001 0.000 0.196 289 D C 1.984 178.242 176.300 -0.071 0.000 0.992 289 D CA 1.745 55.688 54.000 -0.094 0.000 0.833 289 D CB -0.259 40.526 40.800 -0.025 0.000 0.954 289 D HN 0.340 nan 8.370 nan 0.000 0.455 290 A N 0.111 122.899 122.820 -0.054 0.000 1.933 290 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 290 A C 2.493 180.080 177.584 0.004 0.000 1.175 290 A CA 1.187 53.215 52.037 -0.014 0.000 0.628 290 A CB -0.780 18.225 19.000 0.008 0.000 0.814 290 A HN 0.390 nan 8.150 nan 0.000 0.444 291 L N -0.676 120.554 121.223 0.012 0.000 2.093 291 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 291 L C 2.471 179.349 176.870 0.014 0.000 1.085 291 L CA 0.787 55.655 54.840 0.047 0.000 0.755 291 L CB -0.531 41.597 42.059 0.116 0.000 0.904 291 L HN 0.240 nan 8.230 nan 0.000 0.435 292 V N -0.313 119.584 119.914 -0.027 0.000 2.307 292 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 292 V C 2.451 178.526 176.094 -0.032 0.000 1.045 292 V CA 1.618 63.894 62.300 -0.040 0.000 1.024 292 V CB -0.553 31.217 31.823 -0.088 0.000 0.651 292 V HN 0.494 nan 8.190 nan 0.000 0.449 293 Q N 0.364 120.144 119.800 -0.033 0.000 2.135 293 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 293 Q C 2.069 178.062 176.000 -0.011 0.000 0.981 293 Q CA 2.031 57.819 55.803 -0.025 0.000 0.856 293 Q CB -0.415 28.310 28.738 -0.021 0.000 0.902 293 Q HN 0.815 nan 8.270 nan 0.000 0.425 294 T N -3.246 111.308 114.554 -0.001 0.000 3.219 294 T HA 0.303 4.653 4.350 -0.001 0.000 0.249 294 T C 1.177 175.881 174.700 0.006 0.000 1.099 294 T CA 0.256 62.360 62.100 0.006 0.000 0.988 294 T CB 0.331 69.210 68.868 0.018 0.000 0.999 294 T HN 0.435 nan 8.240 nan 0.000 0.550 295 G N 1.934 110.734 108.800 0.001 0.000 2.225 295 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.267 295 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.267 295 G C 0.575 175.480 174.900 0.009 0.000 1.024 295 G CA 0.560 45.660 45.100 0.001 0.000 0.784 295 G HN 0.599 nan 8.290 nan 0.000 0.507 296 K N -1.397 119.015 120.400 0.021 0.000 2.358 296 K HA 0.436 4.755 4.320 -0.001 0.000 0.197 296 K C 0.236 176.865 176.600 0.048 0.000 1.025 296 K CA -0.070 56.235 56.287 0.031 0.000 1.104 296 K CB 0.751 33.277 32.500 0.044 0.000 0.855 296 K HN 0.328 nan 8.250 nan 0.000 0.531 297 L N 0.342 121.594 121.223 0.048 0.000 2.439 297 L HA 0.562 4.902 4.340 -0.001 0.000 0.270 297 L C -1.942 174.959 176.870 0.052 0.000 0.972 297 L CA -0.633 54.249 54.840 0.069 0.000 0.836 297 L CB 1.946 44.060 42.059 0.092 0.000 1.255 297 L HN -0.037 nan 8.230 nan 0.000 0.404 298 A N 6.512 129.382 122.820 0.085 0.000 2.385 298 A HA 0.852 5.172 4.320 -0.001 0.000 0.290 298 A C -2.898 174.794 177.584 0.180 0.000 1.094 298 A CA -1.169 50.924 52.037 0.094 0.000 0.729 298 A CB 1.127 20.175 19.000 0.080 0.000 1.194 298 A HN 0.504 nan 8.150 nan 0.000 0.442 299 P HA 0.161 nan 4.420 nan 0.000 0.271 299 P C -0.593 176.839 177.300 0.219 0.000 1.218 299 P CA -0.250 63.017 63.100 0.279 0.000 0.780 299 P CB 0.809 32.610 31.700 0.167 0.000 0.901 300 R N 2.567 123.151 120.500 0.140 0.000 2.196 300 R HA 0.358 4.697 4.340 -0.001 0.000 0.340 300 R C -0.810 175.392 176.300 -0.162 0.000 1.043 300 R CA -0.701 55.281 56.100 -0.197 0.000 0.883 300 R CB -0.137 29.714 30.300 -0.749 0.000 1.078 300 R HN 0.386 nan 8.270 nan 0.000 0.462 301 L N 4.784 125.956 121.223 -0.083 0.000 2.319 301 L HA 0.291 4.631 4.340 -0.001 0.000 0.281 301 L C -0.570 176.258 176.870 -0.069 0.000 1.005 301 L CA -0.417 54.388 54.840 -0.059 0.000 0.828 301 L CB 1.516 43.562 42.059 -0.021 0.000 1.227 301 L HN 0.572 nan 8.230 nan 0.000 0.415 302 D N 6.099 126.459 120.400 -0.067 0.000 2.455 302 D HA 0.062 4.702 4.640 -0.001 0.000 0.241 302 D C -1.766 174.514 176.300 -0.034 0.000 1.138 302 D CA -1.010 52.959 54.000 -0.052 0.000 0.877 302 D CB 1.973 42.760 40.800 -0.022 0.000 1.187 302 D HN 0.443 nan 8.370 nan 0.000 0.451 303 P HA -0.042 nan 4.420 nan 0.000 0.222 303 P C 0.116 177.363 177.300 -0.089 0.000 1.147 303 P CA 0.709 63.774 63.100 -0.059 0.000 0.790 303 P CB 0.238 31.904 31.700 -0.057 0.000 0.780 304 R N 0.202 120.646 120.500 -0.093 0.000 2.643 304 R HA 0.291 4.631 4.340 -0.001 0.000 0.270 304 R C 0.584 176.687 176.300 -0.329 0.000 1.061 304 R CA 0.484 56.446 56.100 -0.231 0.000 1.107 304 R CB 0.094 30.273 30.300 -0.201 0.000 0.999 304 R HN 0.121 nan 8.270 nan 0.000 0.460 305 T N -0.697 113.517 114.554 -0.567 0.000 2.912 305 T HA 0.673 5.022 4.350 -0.001 0.000 0.288 305 T C -0.606 173.568 174.700 -0.876 0.000 1.030 305 T CA -0.769 61.053 62.100 -0.464 0.000 1.020 305 T CB 1.032 69.744 68.868 -0.260 0.000 1.056 305 T HN 0.320 nan 8.240 nan 0.000 0.480 306 F N 0.970 120.859 119.950 -0.102 0.000 2.573 306 F HA 0.530 5.057 4.527 -0.001 0.000 0.316 306 F C 0.685 176.416 175.800 -0.115 0.000 1.148 306 F CA -0.919 57.012 58.000 -0.116 0.000 0.940 306 F CB 2.229 41.133 39.000 -0.160 0.000 1.214 306 F HN 0.908 nan 8.300 nan 0.000 0.448 307 S N 2.408 118.134 115.700 0.044 0.000 2.655 307 S HA 0.359 4.829 4.470 -0.001 0.000 0.265 307 S C 1.077 175.667 174.600 -0.017 0.000 1.240 307 S CA -0.660 57.539 58.200 -0.003 0.000 0.986 307 S CB 0.951 64.141 63.200 -0.016 0.000 0.985 307 S HN 0.806 nan 8.310 nan 0.000 0.562 308 I N 0.135 120.683 120.570 -0.037 0.000 2.850 308 I HA -0.063 4.107 4.170 -0.001 0.000 0.266 308 I C 2.025 178.115 176.117 -0.046 0.000 1.257 308 I CA 1.131 62.396 61.300 -0.059 0.000 1.465 308 I CB -0.586 37.392 38.000 -0.037 0.000 1.091 308 I HN 0.818 nan 8.210 nan 0.000 0.467 309 A N -0.285 122.525 122.820 -0.016 0.000 2.238 309 A HA 0.088 4.407 4.320 -0.001 0.000 0.210 309 A C 1.361 178.954 177.584 0.015 0.000 1.179 309 A CA 0.228 52.269 52.037 0.007 0.000 0.827 309 A CB -0.158 18.850 19.000 0.014 0.000 0.856 309 A HN 0.551 nan 8.150 nan 0.000 0.488 310 E N -0.345 119.861 120.200 0.009 0.000 2.736 310 E HA 0.288 4.637 4.350 -0.001 0.000 0.208 310 E C 0.535 177.103 176.600 -0.054 0.000 0.996 310 E CA -0.241 56.189 56.400 0.051 0.000 1.104 310 E CB 0.240 30.038 29.700 0.163 0.000 1.111 310 E HN 0.574 nan 8.360 nan 0.000 0.455 311 I N 0.718 121.162 120.570 -0.210 0.000 2.286 311 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 311 I C 2.423 178.290 176.117 -0.416 0.000 1.115 311 I CA 1.296 62.283 61.300 -0.521 0.000 1.392 311 I CB -0.330 37.107 38.000 -0.939 0.000 1.065 311 I HN 0.290 nan 8.210 nan 0.000 0.418 312 G N 0.324 109.082 108.800 -0.070 0.000 2.440 312 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 312 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 312 G C 1.762 176.689 174.900 0.046 0.000 1.154 312 G CA 1.002 46.222 45.100 0.199 0.000 0.767 312 G HN 0.367 nan 8.290 nan 0.000 0.552 313 S N 0.990 116.671 115.700 -0.030 0.000 2.402 313 S HA 0.055 4.525 4.470 -0.001 0.000 0.229 313 S C 2.769 177.120 174.600 -0.414 0.000 1.021 313 S CA 1.028 59.199 58.200 -0.048 0.000 0.974 313 S CB -0.308 62.983 63.200 0.152 0.000 0.800 313 S HN 0.603 nan 8.310 nan 0.000 0.484 314 A N 0.781 123.088 122.820 -0.854 0.000 1.883 314 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 314 A C 1.855 178.887 177.584 -0.920 0.000 1.186 314 A CA 1.585 52.695 52.037 -1.545 0.000 0.624 314 A CB -0.988 17.236 19.000 -1.294 0.000 0.822 314 A HN 0.555 nan 8.150 nan 0.000 0.444 315 Y N 0.284 120.358 120.300 -0.376 0.000 2.439 315 Y HA -0.097 4.453 4.550 -0.001 0.000 0.292 315 Y C 2.069 177.906 175.900 -0.105 0.000 1.130 315 Y CA 1.036 59.034 58.100 -0.170 0.000 1.254 315 Y CB -0.146 38.297 38.460 -0.028 0.000 1.000 315 Y HN 0.312 nan 8.280 nan 0.000 0.554 316 D N -0.325 120.071 120.400 -0.007 0.000 2.178 316 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 316 D C 2.212 178.501 176.300 -0.019 0.000 0.974 316 D CA 1.279 55.289 54.000 0.016 0.000 0.841 316 D CB -0.194 40.620 40.800 0.023 0.000 0.953 316 D HN 0.352 nan 8.370 nan 0.000 0.478 317 A N 0.461 123.220 122.820 -0.102 0.000 1.897 317 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 317 A C 2.502 180.041 177.584 -0.074 0.000 1.181 317 A CA 0.797 52.792 52.037 -0.070 0.000 0.620 317 A CB -0.606 18.350 19.000 -0.073 0.000 0.821 317 A HN 0.120 nan 8.150 nan 0.000 0.443 318 V N 0.071 119.908 119.914 -0.128 0.000 2.392 318 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 318 V C 2.201 178.301 176.094 0.009 0.000 1.059 318 V CA 1.943 64.203 62.300 -0.066 0.000 1.051 318 V CB -0.632 31.159 31.823 -0.055 0.000 0.658 318 V HN 0.559 nan 8.190 nan 0.000 0.455 319 L N -0.183 121.061 121.223 0.035 0.000 2.616 319 L HA 0.391 4.731 4.340 -0.001 0.000 0.229 319 L C 1.522 178.410 176.870 0.031 0.000 1.110 319 L CA 0.602 55.471 54.840 0.048 0.000 0.884 319 L CB -0.276 41.826 42.059 0.072 0.000 1.115 319 L HN 0.503 nan 8.230 nan 0.000 0.481 320 G N 1.767 110.578 108.800 0.018 0.000 2.314 320 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.292 320 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.292 320 G C 0.209 175.123 174.900 0.024 0.000 1.059 320 G CA 0.203 45.314 45.100 0.017 0.000 0.982 320 G HN 0.375 nan 8.290 nan 0.000 0.505 321 R N -1.012 119.506 120.500 0.029 0.000 2.797 321 R HA 0.530 4.870 4.340 -0.001 0.000 0.251 321 R C 1.187 177.506 176.300 0.031 0.000 1.107 321 R CA -0.468 55.651 56.100 0.032 0.000 1.084 321 R CB 0.510 30.833 30.300 0.039 0.000 1.205 321 R HN 0.306 nan 8.270 nan 0.000 0.515 322 N N 1.348 120.066 118.700 0.030 0.000 2.710 322 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 322 N C -1.018 174.508 175.510 0.027 0.000 1.059 322 N CA 0.735 53.802 53.050 0.029 0.000 0.720 322 N CB -0.632 37.876 38.487 0.035 0.000 0.983 322 N HN 0.714 nan 8.380 nan 0.000 0.544 323 D N -2.529 117.885 120.400 0.024 0.000 3.076 323 D HA -0.163 4.477 4.640 -0.001 0.000 0.218 323 D C 0.113 176.427 176.300 0.023 0.000 1.156 323 D CA 1.381 55.393 54.000 0.021 0.000 0.921 323 D CB -1.429 39.382 40.800 0.019 0.000 1.113 323 D HN 0.400 nan 8.370 nan 0.000 0.418 324 V N -2.424 117.507 119.914 0.028 0.000 2.481 324 V HA 0.631 4.751 4.120 -0.001 0.000 0.286 324 V C -2.199 173.911 176.094 0.026 0.000 1.042 324 V CA -1.702 60.618 62.300 0.033 0.000 0.928 324 V CB 1.314 33.166 31.823 0.049 0.000 0.986 324 V HN -0.270 nan 8.190 nan 0.000 0.462 325 P HA 0.140 nan 4.420 nan 0.000 0.265 325 P C -0.198 177.109 177.300 0.011 0.000 1.187 325 P CA -0.024 63.084 63.100 0.013 0.000 0.766 325 P CB 0.321 32.026 31.700 0.009 0.000 0.820 326 R N 2.890 123.391 120.500 0.002 0.000 2.734 326 R HA 0.019 4.359 4.340 -0.001 0.000 0.266 326 R C 0.285 176.575 176.300 -0.017 0.000 1.044 326 R CA 0.095 56.192 56.100 -0.005 0.000 1.128 326 R CB 0.118 30.414 30.300 -0.006 0.000 1.010 326 R HN 0.496 nan 8.270 nan 0.000 0.461 327 Q N 2.320 122.104 119.800 -0.027 0.000 2.349 327 Q HA 0.003 4.342 4.340 -0.001 0.000 0.287 327 Q C -0.616 175.341 176.000 -0.071 0.000 1.044 327 Q CA 0.212 55.989 55.803 -0.043 0.000 0.918 327 Q CB 0.616 29.320 28.738 -0.057 0.000 1.242 327 Q HN 0.473 nan 8.270 nan 0.000 0.405 328 R N 1.556 122.002 120.500 -0.090 0.000 2.396 328 R HA 0.462 4.801 4.340 -0.001 0.000 0.292 328 R C -0.539 175.640 176.300 -0.201 0.000 1.240 328 R CA 0.665 56.678 56.100 -0.143 0.000 1.270 328 R CB 0.376 30.607 30.300 -0.115 0.000 1.108 328 R HN 1.010 nan 8.270 nan 0.000 0.573 329 G N 2.131 110.775 108.800 -0.260 0.000 2.526 329 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.250 329 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.250 329 G C -1.235 173.553 174.900 -0.186 0.000 1.289 329 G CA -0.902 44.004 45.100 -0.322 0.000 0.947 329 G HN 0.422 nan 8.290 nan 0.000 0.517 330 K N -0.544 119.773 120.400 -0.138 0.000 2.106 330 K HA 0.662 4.982 4.320 -0.001 0.000 0.246 330 K C 0.029 176.600 176.600 -0.048 0.000 0.987 330 K CA -0.867 55.381 56.287 -0.064 0.000 0.904 330 K CB 1.302 33.799 32.500 -0.005 0.000 1.071 330 K HN 0.333 nan 8.250 nan 0.000 0.453 331 I N 1.911 122.442 120.570 -0.064 0.000 2.331 331 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 331 I C -0.006 176.069 176.117 -0.070 0.000 0.998 331 I CA -0.391 60.868 61.300 -0.069 0.000 1.267 331 I CB 0.850 38.719 38.000 -0.219 0.000 1.386 331 I HN 0.643 nan 8.210 nan 0.000 0.476 332 A N 7.749 130.571 122.820 0.003 0.000 2.337 332 A HA 0.807 5.126 4.320 -0.001 0.000 0.329 332 A C -0.452 177.150 177.584 0.030 0.000 1.146 332 A CA -0.570 51.467 52.037 -0.001 0.000 0.800 332 A CB 1.060 20.066 19.000 0.010 0.000 1.220 332 A HN 0.637 nan 8.150 nan 0.000 0.472 333 I N 1.576 122.136 120.570 -0.017 0.000 2.336 333 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 333 I C 0.048 176.159 176.117 -0.010 0.000 0.991 333 I CA -0.161 61.130 61.300 -0.016 0.000 1.227 333 I CB 1.948 39.879 38.000 -0.115 0.000 1.366 333 I HN 0.561 nan 8.210 nan 0.000 0.466 334 T N 6.190 120.740 114.554 -0.005 0.000 2.782 334 T HA 0.142 4.491 4.350 -0.001 0.000 0.298 334 T C 1.251 175.928 174.700 -0.038 0.000 0.944 334 T CA -0.364 61.721 62.100 -0.026 0.000 1.001 334 T CB 0.938 69.784 68.868 -0.035 0.000 0.932 334 T HN 0.336 nan 8.240 nan 0.000 0.524 335 V N 2.226 122.112 119.914 -0.046 0.000 2.302 335 V HA 0.155 4.275 4.120 -0.001 0.000 0.243 335 V C 1.576 177.626 176.094 -0.073 0.000 1.036 335 V CA 1.920 64.184 62.300 -0.060 0.000 1.020 335 V CB -0.541 31.239 31.823 -0.071 0.000 0.657 335 V HN 0.942 nan 8.190 nan 0.000 0.453 336 E N 0.000 120.152 120.200 -0.081 0.000 2.725 336 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 336 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 336 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440