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 3m9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I 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 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 I N 4.414 125.037 120.570 0.089 0.000 2.468 2 I HA 0.493 4.663 4.170 -0.001 0.000 0.284 2 I C -1.103 175.122 176.117 0.180 0.000 1.038 2 I CA -0.887 60.507 61.300 0.156 0.000 1.083 2 I CB 1.768 39.825 38.000 0.095 0.000 1.223 2 I HN 0.323 nan 8.210 nan 0.000 0.443 3 V N 7.134 127.182 119.914 0.225 0.000 2.435 3 V HA 0.427 4.546 4.120 -0.001 0.000 0.290 3 V C -0.220 176.020 176.094 0.244 0.000 1.030 3 V CA -0.627 61.809 62.300 0.228 0.000 0.881 3 V CB 2.324 34.291 31.823 0.241 0.000 0.983 3 V HN 0.502 nan 8.190 nan 0.000 0.445 4 L N 5.549 126.909 121.223 0.228 0.000 2.319 4 L HA 0.631 4.970 4.340 -0.001 0.000 0.281 4 L C -1.206 175.800 176.870 0.226 0.000 1.005 4 L CA -0.459 54.493 54.840 0.187 0.000 0.828 4 L CB 1.143 43.266 42.059 0.107 0.000 1.227 4 L HN 0.648 nan 8.230 nan 0.000 0.415 5 F N 5.911 125.869 119.950 0.013 0.000 2.436 5 F HA 0.664 5.190 4.527 -0.002 0.000 0.340 5 F C -1.034 174.672 175.800 -0.157 0.000 1.113 5 F CA -0.568 57.352 58.000 -0.133 0.000 1.022 5 F CB 1.541 40.449 39.000 -0.154 0.000 1.128 5 F HN 0.108 nan 8.300 nan 0.000 0.466 6 V N 5.354 124.780 119.914 -0.813 0.000 2.495 6 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 6 V C -1.132 174.298 176.094 -1.105 0.000 1.031 6 V CA -0.687 61.207 62.300 -0.677 0.000 0.871 6 V CB 1.624 33.287 31.823 -0.266 0.000 0.988 6 V HN 0.707 nan 8.190 nan 0.000 0.432 7 D N 3.809 123.752 120.400 -0.761 0.000 2.575 7 D HA 0.344 4.983 4.640 -0.001 0.000 0.250 7 D C -0.843 175.309 176.300 -0.247 0.000 1.279 7 D CA -0.429 53.161 54.000 -0.684 0.000 0.925 7 D CB 1.169 41.643 40.800 -0.543 0.000 1.261 7 D HN 0.144 nan 8.370 nan 0.000 0.567 8 F N 1.739 121.472 119.950 -0.362 0.000 2.538 8 F HA 0.164 4.690 4.527 -0.002 0.000 0.371 8 F C 1.360 177.078 175.800 -0.138 0.000 1.087 8 F CA -0.557 57.294 58.000 -0.248 0.000 1.250 8 F CB 0.106 38.867 39.000 -0.398 0.000 1.110 8 F HN 0.147 nan 8.300 nan 0.000 0.570 9 D N 2.545 123.010 120.400 0.107 0.000 2.389 9 D HA -0.008 4.631 4.640 -0.001 0.000 0.247 9 D C 0.146 176.502 176.300 0.094 0.000 1.128 9 D CA 0.051 54.023 54.000 -0.045 0.000 0.884 9 D CB 0.174 40.963 40.800 -0.018 0.000 1.194 9 D HN 0.516 nan 8.370 nan 0.000 0.441 10 Y N 0.635 120.990 120.300 0.090 0.000 2.933 10 Y HA -0.320 4.230 4.550 0.000 0.000 0.217 10 Y C 1.434 177.391 175.900 0.095 0.000 1.119 10 Y CA -0.348 57.787 58.100 0.060 0.000 0.949 10 Y CB -1.809 36.676 38.460 0.041 0.000 1.159 10 Y HN 0.386 nan 8.280 nan 0.000 0.511 11 F N 0.316 120.291 119.950 0.042 0.000 2.037 11 F HA -0.410 4.117 4.527 0.001 0.000 0.296 11 F C 2.196 178.033 175.800 0.061 0.000 1.132 11 F CA 2.235 60.286 58.000 0.084 0.000 1.211 11 F CB -0.779 38.295 39.000 0.123 0.000 0.951 11 F HN 0.249 nan 8.300 nan 0.000 0.503 12 Y N 0.062 120.075 120.300 -0.478 0.000 2.165 12 Y HA -0.128 4.419 4.550 -0.004 0.000 0.286 12 Y C 2.647 178.153 175.900 -0.657 0.000 1.155 12 Y CA 0.846 58.321 58.100 -1.042 0.000 1.164 12 Y CB -1.818 36.145 38.460 -0.827 0.000 0.978 12 Y HN 0.183 nan 8.280 nan 0.000 0.513 13 A N -0.347 122.405 122.820 -0.113 0.000 1.930 13 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 13 A C 2.300 179.853 177.584 -0.052 0.000 1.175 13 A CA 1.655 53.659 52.037 -0.055 0.000 0.627 13 A CB -0.785 18.211 19.000 -0.006 0.000 0.815 13 A HN 0.511 nan 8.150 nan 0.000 0.443 14 Q N -0.301 119.490 119.800 -0.014 0.000 2.084 14 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 14 Q C 2.001 177.972 176.000 -0.048 0.000 0.978 14 Q CA 1.761 57.574 55.803 0.016 0.000 0.844 14 Q CB -0.184 28.626 28.738 0.121 0.000 0.898 14 Q HN 0.436 nan 8.270 nan 0.000 0.426 15 V N 1.468 121.277 119.914 -0.175 0.000 2.332 15 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 15 V C 2.195 178.275 176.094 -0.023 0.000 1.055 15 V CA 1.871 64.088 62.300 -0.139 0.000 1.038 15 V CB -0.510 31.153 31.823 -0.266 0.000 0.651 15 V HN 0.371 nan 8.190 nan 0.000 0.450 16 E N 0.058 120.249 120.200 -0.015 0.000 2.110 16 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 16 E C 2.191 178.801 176.600 0.017 0.000 0.988 16 E CA 1.235 57.660 56.400 0.042 0.000 0.804 16 E CB -0.186 29.546 29.700 0.052 0.000 0.745 16 E HN 0.724 nan 8.360 nan 0.000 0.458 17 E N 0.368 120.567 120.200 -0.002 0.000 2.106 17 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 17 E C 2.219 178.822 176.600 0.005 0.000 0.984 17 E CA 0.805 57.205 56.400 -0.001 0.000 0.806 17 E CB 0.063 29.760 29.700 -0.005 0.000 0.750 17 E HN 0.024 nan 8.360 nan 0.000 0.458 18 V N 1.070 120.987 119.914 0.005 0.000 2.427 18 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 18 V C 2.029 178.130 176.094 0.011 0.000 1.051 18 V CA 1.239 63.544 62.300 0.008 0.000 1.048 18 V CB -0.208 31.620 31.823 0.009 0.000 0.666 18 V HN 0.187 nan 8.190 nan 0.000 0.456 19 L N 0.047 121.280 121.223 0.015 0.000 2.313 19 L HA 0.121 4.460 4.340 -0.001 0.000 0.214 19 L C 1.049 177.927 176.870 0.014 0.000 1.119 19 L CA 1.260 56.110 54.840 0.016 0.000 0.809 19 L CB -0.393 41.680 42.059 0.023 0.000 0.933 19 L HN 0.384 nan 8.230 nan 0.000 0.449 20 N N -1.222 117.486 118.700 0.014 0.000 2.725 20 N HA 0.207 4.946 4.740 -0.001 0.000 0.248 20 N C -2.202 173.313 175.510 0.008 0.000 1.402 20 N CA -1.642 51.415 53.050 0.011 0.000 0.766 20 N CB 1.089 39.584 38.487 0.015 0.000 1.223 20 N HN -0.205 nan 8.380 nan 0.000 0.515 21 P HA -0.159 nan 4.420 nan 0.000 0.218 21 P C 1.209 178.511 177.300 0.003 0.000 1.146 21 P CA 1.272 64.374 63.100 0.004 0.000 0.813 21 P CB 0.219 31.921 31.700 0.004 0.000 0.778 22 S N -1.214 114.489 115.700 0.005 0.000 2.469 22 S HA -0.099 4.370 4.470 -0.001 0.000 0.238 22 S C 1.771 176.372 174.600 0.002 0.000 0.998 22 S CA 0.833 59.036 58.200 0.004 0.000 0.957 22 S CB -1.476 61.728 63.200 0.006 0.000 0.764 22 S HN 0.138 nan 8.310 nan 0.000 0.514 23 L N 0.444 121.667 121.223 0.000 0.000 2.291 23 L HA 0.087 4.427 4.340 -0.001 0.000 0.214 23 L C 0.963 177.826 176.870 -0.011 0.000 1.120 23 L CA 0.485 55.322 54.840 -0.006 0.000 0.799 23 L CB -0.429 41.626 42.059 -0.007 0.000 0.925 23 L HN 0.217 nan 8.230 nan 0.000 0.446 24 K N 0.871 121.267 120.400 -0.007 0.000 2.511 24 K HA 0.038 4.357 4.320 -0.001 0.000 0.280 24 K C 1.134 177.731 176.600 -0.006 0.000 1.008 24 K CA 0.858 57.140 56.287 -0.008 0.000 1.050 24 K CB 0.227 32.725 32.500 -0.003 0.000 0.889 24 K HN 0.308 nan 8.250 nan 0.000 0.484 25 G N 2.530 111.326 108.800 -0.007 0.000 2.199 25 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 25 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 25 G C -0.170 174.732 174.900 0.004 0.000 0.982 25 G CA 0.212 45.315 45.100 0.004 0.000 0.632 25 G HN 0.546 nan 8.290 nan 0.000 0.529 26 K N 1.473 121.867 120.400 -0.010 0.000 2.156 26 K HA 0.540 4.859 4.320 -0.001 0.000 0.250 26 K C -2.642 173.936 176.600 -0.038 0.000 0.955 26 K CA -2.065 54.214 56.287 -0.014 0.000 0.855 26 K CB 2.285 34.775 32.500 -0.017 0.000 1.101 26 K HN 0.021 nan 8.250 nan 0.000 0.434 27 P HA 0.063 nan 4.420 nan 0.000 0.276 27 P C -0.743 176.480 177.300 -0.127 0.000 1.243 27 P CA -0.200 62.856 63.100 -0.073 0.000 0.768 27 P CB 0.759 32.438 31.700 -0.036 0.000 0.856 28 V N 5.009 124.839 119.914 -0.139 0.000 2.540 28 V HA 0.319 4.439 4.120 -0.001 0.000 0.302 28 V C 0.158 176.150 176.094 -0.170 0.000 1.035 28 V CA -0.707 61.503 62.300 -0.150 0.000 0.873 28 V CB 2.369 34.139 31.823 -0.088 0.000 0.992 28 V HN 0.262 nan 8.190 nan 0.000 0.428 29 V N 5.316 125.085 119.914 -0.241 0.000 2.407 29 V HA 0.402 4.521 4.120 -0.001 0.000 0.291 29 V C -0.200 175.867 176.094 -0.045 0.000 1.018 29 V CA -0.682 61.506 62.300 -0.187 0.000 0.842 29 V CB 1.896 33.491 31.823 -0.381 0.000 0.996 29 V HN 0.596 nan 8.190 nan 0.000 0.426 30 V N 4.316 124.243 119.914 0.022 0.000 2.432 30 V HA 0.303 4.423 4.120 -0.001 0.000 0.271 30 V C 0.193 176.327 176.094 0.067 0.000 1.046 30 V CA -0.153 62.204 62.300 0.096 0.000 0.945 30 V CB 0.940 32.856 31.823 0.155 0.000 0.992 30 V HN 1.006 nan 8.190 nan 0.000 0.471 31 C N 4.535 123.847 119.300 0.020 0.000 2.454 31 C HA 0.665 5.124 4.460 -0.001 0.000 0.336 31 C C 0.298 175.157 174.990 -0.220 0.000 1.189 31 C CA -0.854 58.033 59.018 -0.219 0.000 1.877 31 C CB 1.532 28.872 27.740 -0.668 0.000 2.348 31 C HN 0.583 nan 8.230 nan 0.000 0.508 32 V N 2.663 122.425 119.914 -0.253 0.000 2.257 32 V HA 0.259 4.378 4.120 -0.001 0.000 0.269 32 V C -0.634 175.350 176.094 -0.182 0.000 1.040 32 V CA -0.062 62.177 62.300 -0.103 0.000 0.813 32 V CB -0.510 31.304 31.823 -0.015 0.000 1.065 32 V HN 0.680 nan 8.190 nan 0.000 0.457 33 F N 2.966 122.924 119.950 0.013 0.000 2.471 33 F HA 0.183 4.705 4.527 -0.008 0.000 0.365 33 F C 1.759 177.532 175.800 -0.045 0.000 1.095 33 F CA 0.077 58.058 58.000 -0.031 0.000 1.174 33 F CB 1.417 40.406 39.000 -0.019 0.000 1.105 33 F HN 0.558 nan 8.300 nan 0.000 0.535 34 S N 1.321 117.053 115.700 0.053 0.000 2.528 34 S HA 0.216 4.685 4.470 -0.001 0.000 0.219 34 S C 1.753 176.356 174.600 0.005 0.000 0.985 34 S CA 0.271 58.473 58.200 0.004 0.000 0.914 34 S CB -0.129 63.033 63.200 -0.063 0.000 0.776 34 S HN 1.174 nan 8.310 nan 0.000 0.526 35 G N 1.745 110.547 108.800 0.002 0.000 2.179 35 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 35 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 35 G C 0.969 175.860 174.900 -0.014 0.000 0.977 35 G CA 0.393 45.495 45.100 0.003 0.000 0.641 35 G HN 0.501 nan 8.290 nan 0.000 0.533 36 R N -0.828 119.617 120.500 -0.091 0.000 2.115 36 R HA 0.328 4.667 4.340 -0.001 0.000 0.226 36 R C 1.074 177.450 176.300 0.126 0.000 1.100 36 R CA 1.704 57.795 56.100 -0.014 0.000 0.980 36 R CB -0.086 30.194 30.300 -0.034 0.000 0.875 36 R HN 0.880 nan 8.270 nan 0.000 0.445 37 F N -2.604 117.375 119.950 0.049 0.000 2.926 37 F HA 0.288 4.806 4.527 -0.015 0.000 0.321 37 F C -1.195 174.634 175.800 0.049 0.000 1.168 37 F CA -1.914 56.109 58.000 0.037 0.000 0.890 37 F CB 0.625 39.641 39.000 0.027 0.000 1.357 37 F HN -0.368 nan 8.300 nan 0.000 0.468 38 E N 1.645 122.091 120.200 0.410 0.000 2.614 38 E HA 0.148 4.497 4.350 -0.001 0.000 0.245 38 E C -0.241 176.541 176.600 0.302 0.000 1.039 38 E CA 1.463 58.014 56.400 0.253 0.000 0.948 38 E CB -0.578 29.230 29.700 0.180 0.000 0.937 38 E HN 0.632 nan 8.360 nan 0.000 0.498 39 D N 1.806 122.319 120.400 0.188 0.000 3.090 39 D HA -0.195 4.444 4.640 -0.001 0.000 0.215 39 D C -0.562 175.746 176.300 0.014 0.000 1.140 39 D CA 1.244 55.383 54.000 0.233 0.000 0.937 39 D CB -1.805 39.102 40.800 0.178 0.000 1.108 39 D HN 0.519 nan 8.370 nan 0.000 0.420 40 S N -0.373 115.080 115.700 -0.412 0.000 2.572 40 S HA 0.547 5.016 4.470 -0.001 0.000 0.279 40 S C 0.867 175.268 174.600 -0.332 0.000 1.341 40 S CA 0.692 58.352 58.200 -0.901 0.000 1.043 40 S CB 2.257 64.364 63.200 -1.823 0.000 0.887 40 S HN 1.103 nan 8.310 nan 0.000 0.516 41 G N 0.537 109.189 108.800 -0.247 0.000 2.343 41 G HA2 0.526 4.486 3.960 -0.001 0.000 0.465 41 G HA3 0.526 4.486 3.960 -0.001 0.000 0.465 41 G C -0.710 174.107 174.900 -0.138 0.000 1.282 41 G CA -0.307 44.692 45.100 -0.168 0.000 0.996 41 G HN 1.740 nan 8.290 nan 0.000 0.521 42 A N -1.437 121.306 122.820 -0.129 0.000 2.435 42 A HA 0.917 5.236 4.320 -0.001 0.000 0.296 42 A C -0.237 177.289 177.584 -0.097 0.000 1.147 42 A CA -0.202 51.784 52.037 -0.085 0.000 0.775 42 A CB 1.693 20.669 19.000 -0.039 0.000 1.340 42 A HN 1.887 nan 8.150 nan 0.000 0.427 43 V N 1.302 121.189 119.914 -0.044 0.000 2.530 43 V HA 0.401 4.520 4.120 -0.001 0.000 0.282 43 V C 1.357 177.450 176.094 -0.003 0.000 1.048 43 V CA 0.646 62.934 62.300 -0.020 0.000 0.997 43 V CB 0.781 32.613 31.823 0.014 0.000 0.987 43 V HN 1.158 nan 8.190 nan 0.000 0.477 44 A N 4.086 126.919 122.820 0.022 0.000 1.903 44 A HA 0.276 4.596 4.320 -0.001 0.000 0.213 44 A C 1.060 178.633 177.584 -0.019 0.000 1.185 44 A CA 1.433 53.498 52.037 0.046 0.000 0.628 44 A CB 0.219 19.329 19.000 0.185 0.000 0.830 44 A HN 0.781 nan 8.150 nan 0.000 0.446 45 T N -3.540 111.013 114.554 -0.001 0.000 2.717 45 T HA 0.532 4.881 4.350 -0.001 0.000 0.315 45 T C -1.938 172.769 174.700 0.011 0.000 1.746 45 T CA 0.151 62.242 62.100 -0.016 0.000 1.001 45 T CB 1.024 69.843 68.868 -0.082 0.000 1.673 45 T HN 1.293 nan 8.240 nan 0.000 0.498 46 A N 2.243 125.081 122.820 0.031 0.000 2.572 46 A HA 0.784 5.103 4.320 -0.001 0.000 0.295 46 A C -0.482 177.105 177.584 0.005 0.000 1.072 46 A CA -0.807 51.227 52.037 -0.005 0.000 0.691 46 A CB 1.338 20.321 19.000 -0.028 0.000 1.291 46 A HN 1.004 nan 8.150 nan 0.000 0.404 47 N N 0.143 118.773 118.700 -0.116 0.000 2.347 47 N HA 0.072 4.811 4.740 -0.001 0.000 0.253 47 N C 0.754 175.992 175.510 -0.454 0.000 1.274 47 N CA -0.036 52.792 53.050 -0.370 0.000 0.941 47 N CB -0.151 38.159 38.487 -0.295 0.000 1.200 47 N HN 0.696 nan 8.380 nan 0.000 0.514 48 Y N -0.029 119.689 120.300 -0.970 0.000 2.069 48 Y HA -0.252 4.299 4.550 0.001 0.000 0.278 48 Y C 1.924 177.672 175.900 -0.253 0.000 1.175 48 Y CA 2.236 60.030 58.100 -0.509 0.000 1.134 48 Y CB -0.263 37.946 38.460 -0.418 0.000 0.965 48 Y HN 0.561 nan 8.280 nan 0.000 0.498 49 E N -0.045 120.013 120.200 -0.237 0.000 2.187 49 E HA -0.270 4.079 4.350 -0.001 0.000 0.199 49 E C 2.201 178.710 176.600 -0.152 0.000 1.004 49 E CA 1.419 57.701 56.400 -0.197 0.000 0.813 49 E CB -0.530 29.137 29.700 -0.055 0.000 0.736 49 E HN 0.619 nan 8.360 nan 0.000 0.468 50 A N 0.500 123.238 122.820 -0.138 0.000 1.956 50 A HA 0.017 4.337 4.320 -0.001 0.000 0.212 50 A C 2.038 179.587 177.584 -0.058 0.000 1.188 50 A CA 0.143 52.162 52.037 -0.030 0.000 0.675 50 A CB 0.035 18.994 19.000 -0.069 0.000 0.845 50 A HN 0.010 nan 8.150 nan 0.000 0.455 51 R N 0.453 120.864 120.500 -0.148 0.000 2.120 51 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 51 R C 1.811 177.977 176.300 -0.224 0.000 1.123 51 R CA 1.210 57.245 56.100 -0.109 0.000 0.975 51 R CB -0.414 29.882 30.300 -0.006 0.000 0.866 51 R HN 0.471 nan 8.270 nan 0.000 0.446 52 K N -0.049 120.033 120.400 -0.531 0.000 2.160 52 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 52 K C 1.157 177.401 176.600 -0.593 0.000 1.047 52 K CA 1.366 57.213 56.287 -0.734 0.000 0.930 52 K CB -0.070 31.700 32.500 -1.216 0.000 0.720 52 K HN 0.079 nan 8.250 nan 0.000 0.450 53 F N -0.788 119.073 119.950 -0.149 0.000 2.693 53 F HA 0.202 4.730 4.527 0.002 0.000 0.303 53 F C 1.363 177.134 175.800 -0.049 0.000 1.097 53 F CA 0.423 58.373 58.000 -0.083 0.000 1.330 53 F CB 0.892 39.848 39.000 -0.072 0.000 1.067 53 F HN 0.158 nan 8.300 nan 0.000 0.565 54 G N -0.187 108.654 108.800 0.068 0.000 2.179 54 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 54 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 54 G C -0.078 174.856 174.900 0.056 0.000 0.990 54 G CA -0.105 45.029 45.100 0.057 0.000 0.646 54 G HN 0.072 nan 8.290 nan 0.000 0.517 55 V N 2.708 122.659 119.914 0.062 0.000 2.387 55 V HA 0.532 4.651 4.120 -0.001 0.000 0.260 55 V C 0.623 176.737 176.094 0.033 0.000 1.054 55 V CA 0.843 63.176 62.300 0.055 0.000 0.967 55 V CB 0.552 32.411 31.823 0.059 0.000 1.036 55 V HN 0.695 nan 8.190 nan 0.000 0.481 56 K N 3.754 124.173 120.400 0.032 0.000 2.466 56 K HA 0.897 5.216 4.320 -0.001 0.000 0.260 56 K C -0.342 176.268 176.600 0.018 0.000 1.011 56 K CA -0.953 55.349 56.287 0.026 0.000 0.871 56 K CB 1.851 34.366 32.500 0.024 0.000 1.404 56 K HN 0.455 nan 8.250 nan 0.000 0.450 57 A N 0.247 123.072 122.820 0.008 0.000 2.580 57 A HA 0.357 4.676 4.320 -0.001 0.000 0.244 57 A C 1.260 178.843 177.584 -0.001 0.000 1.045 57 A CA 1.295 53.329 52.037 -0.005 0.000 0.761 57 A CB -1.478 17.508 19.000 -0.024 0.000 0.962 57 A HN 1.402 nan 8.150 nan 0.000 0.512 58 G N 1.484 110.283 108.800 -0.001 0.000 2.279 58 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.223 58 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.223 58 G C 0.477 175.379 174.900 0.004 0.000 1.015 58 G CA 0.195 45.295 45.100 -0.000 0.000 0.621 58 G HN 1.982 nan 8.290 nan 0.000 0.506 59 I N 0.276 120.852 120.570 0.010 0.000 2.720 59 I HA 0.633 4.802 4.170 -0.001 0.000 0.287 59 I C -2.217 173.907 176.117 0.013 0.000 1.090 59 I CA -2.201 59.108 61.300 0.017 0.000 1.384 59 I CB 0.781 38.798 38.000 0.027 0.000 1.420 59 I HN -0.074 nan 8.210 nan 0.000 0.575 60 P HA 0.167 nan 4.420 nan 0.000 0.268 60 P C 0.654 177.962 177.300 0.013 0.000 1.204 60 P CA 0.091 63.200 63.100 0.016 0.000 0.768 60 P CB 0.638 32.364 31.700 0.043 0.000 0.842 61 I N 2.466 123.022 120.570 -0.024 0.000 2.264 61 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 61 I C 2.055 178.162 176.117 -0.018 0.000 1.111 61 I CA 1.364 62.640 61.300 -0.040 0.000 1.382 61 I CB -0.352 37.560 38.000 -0.147 0.000 1.060 61 I HN 0.200 nan 8.210 nan 0.000 0.418 62 V N 0.580 120.509 119.914 0.025 0.000 2.343 62 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 62 V C 2.494 178.604 176.094 0.027 0.000 1.051 62 V CA 1.756 64.081 62.300 0.043 0.000 1.036 62 V CB -0.564 31.326 31.823 0.111 0.000 0.654 62 V HN 0.412 nan 8.190 nan 0.000 0.451 63 E N 0.202 120.425 120.200 0.039 0.000 2.107 63 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 63 E C 2.367 178.999 176.600 0.053 0.000 0.982 63 E CA 1.344 57.767 56.400 0.039 0.000 0.809 63 E CB -0.552 29.171 29.700 0.040 0.000 0.756 63 E HN 0.565 nan 8.360 nan 0.000 0.459 64 A N 1.989 124.856 122.820 0.077 0.000 1.883 64 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 64 A C 2.071 179.758 177.584 0.172 0.000 1.186 64 A CA 1.650 53.776 52.037 0.149 0.000 0.624 64 A CB -0.395 18.754 19.000 0.248 0.000 0.822 64 A HN 0.122 nan 8.150 nan 0.000 0.444 65 K N -0.289 120.146 120.400 0.058 0.000 2.209 65 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 65 K C 1.982 178.595 176.600 0.022 0.000 1.048 65 K CA 1.440 57.716 56.287 -0.019 0.000 0.940 65 K CB -0.137 32.238 32.500 -0.209 0.000 0.729 65 K HN 0.455 nan 8.250 nan 0.000 0.451 66 K N 0.687 121.099 120.400 0.020 0.000 2.057 66 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 66 K C 2.088 178.695 176.600 0.011 0.000 1.050 66 K CA 1.044 57.338 56.287 0.012 0.000 0.935 66 K CB -0.024 32.483 32.500 0.012 0.000 0.715 66 K HN 0.088 nan 8.250 nan 0.000 0.439 67 I N 0.576 121.163 120.570 0.029 0.000 2.233 67 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 67 I C 0.880 176.980 176.117 -0.028 0.000 1.093 67 I CA 1.066 62.371 61.300 0.008 0.000 1.380 67 I CB 0.139 38.165 38.000 0.044 0.000 1.067 67 I HN 0.027 nan 8.210 nan 0.000 0.413 68 L N 2.012 123.259 121.223 0.041 0.000 2.556 68 L HA 0.254 4.593 4.340 -0.001 0.000 0.243 68 L C -1.629 175.327 176.870 0.143 0.000 1.331 68 L CA -1.145 53.715 54.840 0.032 0.000 0.927 68 L CB 1.024 43.103 42.059 0.034 0.000 1.219 68 L HN -0.080 nan 8.230 nan 0.000 0.490 69 P HA -0.140 nan 4.420 nan 0.000 0.219 69 P C 0.404 177.790 177.300 0.143 0.000 1.146 69 P CA 1.252 64.409 63.100 0.095 0.000 0.808 69 P CB 0.293 32.010 31.700 0.028 0.000 0.779 70 N N -0.548 118.215 118.700 0.105 0.000 2.235 70 N HA 0.188 4.927 4.740 -0.001 0.000 0.209 70 N C 0.723 176.287 175.510 0.089 0.000 1.122 70 N CA -0.063 53.042 53.050 0.092 0.000 0.845 70 N CB 0.285 38.792 38.487 0.034 0.000 1.004 70 N HN 0.127 nan 8.380 nan 0.000 0.499 71 A N 0.370 123.256 122.820 0.110 0.000 2.296 71 A HA 0.394 4.713 4.320 -0.001 0.000 0.264 71 A C 0.369 177.882 177.584 -0.119 0.000 1.097 71 A CA -0.289 51.698 52.037 -0.084 0.000 0.811 71 A CB 0.569 19.396 19.000 -0.289 0.000 1.072 71 A HN 0.003 nan 8.150 nan 0.000 0.495 72 V N 1.277 121.074 119.914 -0.196 0.000 2.408 72 V HA 0.191 4.310 4.120 -0.001 0.000 0.267 72 V C -1.021 174.930 176.094 -0.239 0.000 1.047 72 V CA 0.189 62.431 62.300 -0.097 0.000 0.937 72 V CB -0.448 31.346 31.823 -0.049 0.000 0.999 72 V HN 0.625 nan 8.190 nan 0.000 0.472 73 Y N 5.710 126.061 120.300 0.086 0.000 2.353 73 Y HA 0.632 5.194 4.550 0.020 0.000 0.340 73 Y C 0.105 176.106 175.900 0.168 0.000 0.972 73 Y CA -0.458 57.718 58.100 0.126 0.000 1.157 73 Y CB 1.228 39.791 38.460 0.171 0.000 1.157 73 Y HN 0.447 nan 8.280 nan 0.000 0.495 74 L N 6.461 127.828 121.223 0.240 0.000 2.346 74 L HA 0.590 4.929 4.340 -0.001 0.000 0.274 74 L C -2.439 174.613 176.870 0.302 0.000 1.007 74 L CA -2.383 52.598 54.840 0.236 0.000 0.818 74 L CB 2.319 44.466 42.059 0.148 0.000 1.284 74 L HN 0.370 nan 8.230 nan 0.000 0.424 75 P HA 0.093 nan 4.420 nan 0.000 0.279 75 P C -0.654 176.778 177.300 0.219 0.000 1.239 75 P CA -0.511 62.802 63.100 0.355 0.000 0.789 75 P CB 1.111 32.987 31.700 0.292 0.000 0.933 76 M N 3.485 123.206 119.600 0.201 0.000 2.252 76 M HA 0.010 4.489 4.480 -0.001 0.000 0.348 76 M C 0.661 176.954 176.300 -0.012 0.000 1.334 76 M CA 0.784 56.194 55.300 0.183 0.000 1.071 76 M CB 0.034 32.749 32.600 0.191 0.000 1.763 76 M HN 0.263 nan 8.290 nan 0.000 0.452 77 R N 3.432 123.749 120.500 -0.306 0.000 2.868 77 R HA 0.096 4.435 4.340 -0.001 0.000 0.289 77 R C 0.571 176.222 176.300 -1.082 0.000 1.443 77 R CA -0.373 55.388 56.100 -0.566 0.000 1.651 77 R CB 0.516 30.518 30.300 -0.496 0.000 1.242 77 R HN 0.581 nan 8.270 nan 0.000 0.621 78 K N 1.665 121.702 120.400 -0.604 0.000 2.127 78 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 78 K C 1.020 177.424 176.600 -0.326 0.000 1.047 78 K CA 2.009 58.037 56.287 -0.433 0.000 0.927 78 K CB 0.355 32.791 32.500 -0.108 0.000 0.716 78 K HN 0.271 nan 8.250 nan 0.000 0.450 79 E N -0.283 119.770 120.200 -0.245 0.000 2.110 79 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 79 E C 2.023 178.531 176.600 -0.154 0.000 0.988 79 E CA 1.325 57.653 56.400 -0.121 0.000 0.804 79 E CB -0.524 29.141 29.700 -0.058 0.000 0.745 79 E HN 0.107 nan 8.360 nan 0.000 0.458 80 V N 0.629 120.356 119.914 -0.311 0.000 2.307 80 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 80 V C 1.899 177.922 176.094 -0.118 0.000 1.045 80 V CA 1.738 63.896 62.300 -0.236 0.000 1.024 80 V CB -0.693 30.943 31.823 -0.312 0.000 0.651 80 V HN 0.216 nan 8.190 nan 0.000 0.449 81 Y N 0.473 120.685 120.300 -0.146 0.000 2.224 81 Y HA -0.223 4.325 4.550 -0.004 0.000 0.289 81 Y C 2.591 178.571 175.900 0.133 0.000 1.146 81 Y CA 1.293 59.304 58.100 -0.148 0.000 1.182 81 Y CB -1.223 36.977 38.460 -0.433 0.000 0.983 81 Y HN 0.293 nan 8.280 nan 0.000 0.524 82 Q N 0.698 120.620 119.800 0.203 0.000 2.084 82 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 82 Q C 1.992 178.100 176.000 0.181 0.000 0.978 82 Q CA 1.895 57.826 55.803 0.214 0.000 0.844 82 Q CB -0.308 28.503 28.738 0.121 0.000 0.898 82 Q HN 0.559 nan 8.270 nan 0.000 0.426 83 Q N -0.802 119.066 119.800 0.114 0.000 2.084 83 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 83 Q C 2.141 178.218 176.000 0.129 0.000 0.978 83 Q CA 1.677 57.535 55.803 0.092 0.000 0.844 83 Q CB -0.022 28.744 28.738 0.047 0.000 0.898 83 Q HN 0.295 nan 8.270 nan 0.000 0.426 84 V N 0.614 120.633 119.914 0.175 0.000 2.358 84 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 84 V C 2.443 178.705 176.094 0.279 0.000 1.047 84 V CA 1.846 64.268 62.300 0.203 0.000 1.035 84 V CB -0.566 31.386 31.823 0.214 0.000 0.658 84 V HN 0.361 nan 8.190 nan 0.000 0.452 85 S N -0.113 115.853 115.700 0.444 0.000 2.359 85 S HA -0.233 4.236 4.470 -0.001 0.000 0.224 85 S C 2.260 177.005 174.600 0.241 0.000 1.035 85 S CA 2.201 60.653 58.200 0.420 0.000 1.018 85 S CB -0.384 63.081 63.200 0.441 0.000 0.876 85 S HN 0.598 nan 8.310 nan 0.000 0.448 86 S N 1.420 117.231 115.700 0.185 0.000 2.374 86 S HA -0.101 4.369 4.470 -0.001 0.000 0.227 86 S C 1.992 176.647 174.600 0.092 0.000 1.037 86 S CA 1.304 59.575 58.200 0.119 0.000 1.024 86 S CB -0.388 62.866 63.200 0.090 0.000 0.861 86 S HN 0.541 nan 8.310 nan 0.000 0.456 87 R N 0.421 120.972 120.500 0.085 0.000 2.075 87 R HA 0.053 4.392 4.340 -0.001 0.000 0.232 87 R C 2.235 178.558 176.300 0.039 0.000 1.126 87 R CA 1.200 57.331 56.100 0.052 0.000 0.963 87 R CB -0.500 29.825 30.300 0.042 0.000 0.858 87 R HN 0.420 nan 8.270 nan 0.000 0.435 88 I N 0.619 121.208 120.570 0.031 0.000 2.226 88 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 88 I C 2.332 178.489 176.117 0.068 0.000 1.100 88 I CA 1.029 62.315 61.300 -0.023 0.000 1.374 88 I CB -0.234 37.621 38.000 -0.242 0.000 1.057 88 I HN 0.115 nan 8.210 nan 0.000 0.413 89 M N 0.392 120.068 119.600 0.127 0.000 2.149 89 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 89 M C 1.940 178.289 176.300 0.080 0.000 1.064 89 M CA 1.662 57.035 55.300 0.122 0.000 1.102 89 M CB -1.616 31.050 32.600 0.110 0.000 1.369 89 M HN 0.285 nan 8.290 nan 0.000 0.408 90 N N 0.609 119.344 118.700 0.059 0.000 2.223 90 N HA -0.049 4.690 4.740 -0.001 0.000 0.185 90 N C 1.896 177.418 175.510 0.021 0.000 1.016 90 N CA 0.999 54.069 53.050 0.034 0.000 0.863 90 N CB -0.349 38.152 38.487 0.023 0.000 0.983 90 N HN 0.406 nan 8.380 nan 0.000 0.429 91 L N 0.485 121.728 121.223 0.034 0.000 2.056 91 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 91 L C 2.163 179.082 176.870 0.080 0.000 1.078 91 L CA 0.801 55.662 54.840 0.035 0.000 0.749 91 L CB -0.499 41.599 42.059 0.064 0.000 0.901 91 L HN 0.109 nan 8.230 nan 0.000 0.433 92 L N -0.518 120.790 121.223 0.142 0.000 2.131 92 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 92 L C 2.769 179.733 176.870 0.157 0.000 1.092 92 L CA 1.072 56.047 54.840 0.226 0.000 0.759 92 L CB -0.514 41.642 42.059 0.161 0.000 0.903 92 L HN 0.219 nan 8.230 nan 0.000 0.435 93 R N -0.119 120.421 120.500 0.068 0.000 2.127 93 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 93 R C 1.993 178.279 176.300 -0.023 0.000 1.134 93 R CA 0.907 57.028 56.100 0.034 0.000 0.975 93 R CB -0.226 30.085 30.300 0.017 0.000 0.865 93 R HN 0.334 nan 8.270 nan 0.000 0.447 94 E N -0.134 119.989 120.200 -0.129 0.000 2.333 94 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 94 E C 1.108 177.485 176.600 -0.373 0.000 1.007 94 E CA 1.150 57.374 56.400 -0.293 0.000 0.845 94 E CB -0.016 29.410 29.700 -0.457 0.000 0.766 94 E HN 0.502 nan 8.360 nan 0.000 0.507 95 Y N -0.567 119.745 120.300 0.020 0.000 2.478 95 Y HA 0.233 4.782 4.550 -0.002 0.000 0.261 95 Y C 0.853 176.771 175.900 0.030 0.000 1.127 95 Y CA -0.019 58.095 58.100 0.023 0.000 1.288 95 Y CB 0.864 39.336 38.460 0.021 0.000 1.084 95 Y HN -0.221 nan 8.280 nan 0.000 0.530 96 S N -0.985 114.795 115.700 0.132 0.000 2.578 96 S HA 0.237 4.706 4.470 -0.001 0.000 0.285 96 S C -0.360 174.282 174.600 0.071 0.000 1.126 96 S CA -0.647 57.613 58.200 0.101 0.000 0.878 96 S CB 0.696 63.969 63.200 0.122 0.000 1.091 96 S HN 0.145 nan 8.310 nan 0.000 0.450 97 E N 1.992 122.224 120.200 0.053 0.000 2.371 97 E HA 0.164 4.513 4.350 -0.001 0.000 0.194 97 E C -0.099 176.532 176.600 0.051 0.000 1.012 97 E CA 0.548 56.974 56.400 0.042 0.000 0.860 97 E CB 0.107 29.826 29.700 0.030 0.000 0.811 97 E HN 0.397 nan 8.360 nan 0.000 0.502 98 K N 1.294 121.732 120.400 0.063 0.000 2.206 98 K HA 0.347 4.667 4.320 -0.001 0.000 0.268 98 K C -0.874 175.780 176.600 0.091 0.000 1.111 98 K CA -0.120 56.208 56.287 0.068 0.000 0.955 98 K CB 0.461 33.000 32.500 0.064 0.000 1.406 98 K HN 0.062 nan 8.250 nan 0.000 0.427 99 I N 1.366 121.990 120.570 0.090 0.000 2.533 99 I HA 0.218 4.387 4.170 -0.001 0.000 0.290 99 I C -1.272 174.915 176.117 0.116 0.000 1.056 99 I CA -0.602 60.766 61.300 0.113 0.000 1.057 99 I CB 1.637 39.697 38.000 0.099 0.000 1.240 99 I HN 0.472 nan 8.210 nan 0.000 0.423 100 E N 8.353 128.652 120.200 0.165 0.000 2.102 100 E HA 0.378 4.727 4.350 -0.001 0.000 0.263 100 E C -1.164 175.551 176.600 0.191 0.000 0.894 100 E CA -0.644 55.862 56.400 0.176 0.000 0.746 100 E CB 1.049 30.871 29.700 0.204 0.000 1.129 100 E HN 0.599 nan 8.360 nan 0.000 0.416 101 I N 4.767 125.407 120.570 0.116 0.000 2.347 101 I HA 0.086 4.255 4.170 -0.001 0.000 0.294 101 I C 1.086 177.254 176.117 0.085 0.000 1.090 101 I CA -0.011 61.330 61.300 0.069 0.000 1.314 101 I CB 1.091 39.120 38.000 0.048 0.000 1.423 101 I HN 0.675 nan 8.210 nan 0.000 0.503 102 A N 4.881 127.758 122.820 0.096 0.000 2.021 102 A HA 0.111 4.430 4.320 -0.001 0.000 0.216 102 A C 1.008 178.622 177.584 0.050 0.000 1.163 102 A CA 1.094 53.208 52.037 0.128 0.000 0.676 102 A CB 0.001 19.163 19.000 0.271 0.000 0.818 102 A HN 0.727 nan 8.150 nan 0.000 0.453 103 S N -2.781 112.904 115.700 -0.024 0.000 2.694 103 S HA 0.355 4.824 4.470 -0.001 0.000 0.273 103 S C 0.497 175.052 174.600 -0.074 0.000 1.180 103 S CA 0.110 58.292 58.200 -0.029 0.000 0.864 103 S CB -0.132 63.043 63.200 -0.041 0.000 1.198 103 S HN 0.376 nan 8.310 nan 0.000 0.499 104 I N 1.318 121.878 120.570 -0.015 0.000 2.567 104 I HA -0.069 4.100 4.170 -0.001 0.000 0.257 104 I C 0.763 176.749 176.117 -0.218 0.000 1.184 104 I CA 2.156 63.480 61.300 0.039 0.000 1.451 104 I CB -0.106 38.059 38.000 0.275 0.000 1.089 104 I HN 0.773 nan 8.210 nan 0.000 0.441 105 D N -0.913 119.185 120.400 -0.503 0.000 2.636 105 D HA 0.150 4.789 4.640 -0.001 0.000 0.270 105 D C -0.286 175.147 176.300 -1.445 0.000 1.430 105 D CA -0.237 52.999 54.000 -1.273 0.000 0.796 105 D CB -0.145 40.062 40.800 -0.989 0.000 1.117 105 D HN 0.345 nan 8.370 nan 0.000 0.480 106 E N -0.132 119.548 120.200 -0.868 0.000 2.340 106 E HA 0.786 5.135 4.350 -0.001 0.000 0.273 106 E C -1.357 174.949 176.600 -0.491 0.000 0.891 106 E CA -1.295 54.657 56.400 -0.747 0.000 0.757 106 E CB 2.533 31.994 29.700 -0.398 0.000 1.231 106 E HN 0.202 nan 8.360 nan 0.000 0.439 107 A N 1.851 124.358 122.820 -0.522 0.000 2.566 107 A HA 0.593 4.912 4.320 -0.001 0.000 0.297 107 A C -2.043 175.434 177.584 -0.179 0.000 1.059 107 A CA -0.639 51.268 52.037 -0.216 0.000 0.691 107 A CB 0.750 19.685 19.000 -0.109 0.000 1.282 107 A HN 0.537 nan 8.150 nan 0.000 0.401 108 Y N 0.966 121.351 120.300 0.142 0.000 2.341 108 Y HA 0.652 5.201 4.550 -0.001 0.000 0.337 108 Y C -0.322 175.652 175.900 0.123 0.000 1.014 108 Y CA -0.625 57.591 58.100 0.194 0.000 1.111 108 Y CB 1.815 40.388 38.460 0.189 0.000 1.194 108 Y HN 0.507 nan 8.280 nan 0.000 0.462 109 L N 3.547 124.932 121.223 0.269 0.000 2.362 109 L HA 0.323 4.662 4.340 -0.001 0.000 0.275 109 L C -0.585 176.393 176.870 0.179 0.000 0.998 109 L CA -0.664 54.288 54.840 0.187 0.000 0.820 109 L CB 1.554 43.700 42.059 0.145 0.000 1.270 109 L HN 0.551 nan 8.230 nan 0.000 0.415 110 D N 3.982 124.468 120.400 0.143 0.000 2.411 110 D HA 0.206 4.846 4.640 -0.001 0.000 0.225 110 D C 0.568 176.931 176.300 0.104 0.000 1.156 110 D CA -0.211 53.860 54.000 0.119 0.000 0.874 110 D CB 0.796 41.650 40.800 0.089 0.000 1.034 110 D HN 0.545 nan 8.370 nan 0.000 0.502 111 I N 0.743 121.378 120.570 0.108 0.000 3.874 111 I HA 0.155 4.324 4.170 -0.001 0.000 0.331 111 I C 0.987 177.147 176.117 0.072 0.000 1.489 111 I CA -0.537 60.820 61.300 0.094 0.000 1.187 111 I CB 0.243 38.303 38.000 0.100 0.000 1.150 111 I HN -0.035 nan 8.210 nan 0.000 0.412 112 S N 1.669 117.406 115.700 0.061 0.000 2.370 112 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 112 S C 1.242 175.858 174.600 0.026 0.000 1.033 112 S CA 1.765 59.986 58.200 0.035 0.000 1.011 112 S CB -0.256 62.961 63.200 0.029 0.000 0.852 112 S HN 0.598 nan 8.310 nan 0.000 0.457 113 D N 0.391 120.812 120.400 0.034 0.000 2.349 113 D HA 0.077 4.716 4.640 -0.001 0.000 0.224 113 D C 1.466 177.787 176.300 0.035 0.000 1.029 113 D CA 0.444 54.462 54.000 0.029 0.000 0.879 113 D CB 0.145 40.962 40.800 0.028 0.000 0.906 113 D HN 0.254 nan 8.370 nan 0.000 0.528 114 K N 0.140 120.568 120.400 0.047 0.000 2.313 114 K HA 0.124 4.443 4.320 -0.001 0.000 0.197 114 K C 1.008 177.639 176.600 0.051 0.000 1.061 114 K CA 0.296 56.617 56.287 0.057 0.000 0.980 114 K CB 1.044 33.593 32.500 0.081 0.000 0.888 114 K HN 0.125 nan 8.250 nan 0.000 0.502 115 V N -3.445 116.496 119.914 0.044 0.000 3.074 115 V HA 0.707 4.826 4.120 -0.001 0.000 0.314 115 V C 0.822 176.923 176.094 0.012 0.000 1.117 115 V CA -0.567 61.755 62.300 0.037 0.000 1.014 115 V CB 1.794 33.649 31.823 0.054 0.000 1.057 115 V HN -0.003 nan 8.190 nan 0.000 0.438 116 R N 0.872 121.374 120.500 0.004 0.000 2.156 116 R HA 0.408 4.748 4.340 -0.001 0.000 0.207 116 R C 0.552 176.818 176.300 -0.055 0.000 1.040 116 R CA 1.574 57.663 56.100 -0.019 0.000 1.013 116 R CB -0.948 29.346 30.300 -0.009 0.000 0.931 116 R HN 1.096 nan 8.270 nan 0.000 0.465 117 D N -4.936 115.437 120.400 -0.046 0.000 2.812 117 D HA 0.209 4.848 4.640 -0.001 0.000 0.318 117 D C 0.036 176.323 176.300 -0.022 0.000 1.234 117 D CA -0.753 53.185 54.000 -0.103 0.000 0.989 117 D CB -0.163 40.606 40.800 -0.052 0.000 1.442 117 D HN -0.134 nan 8.370 nan 0.000 0.537 118 Y N -0.374 119.949 120.300 0.037 0.000 2.439 118 Y HA 0.106 4.655 4.550 -0.001 0.000 0.292 118 Y C 2.473 178.419 175.900 0.076 0.000 1.130 118 Y CA 0.868 59.002 58.100 0.056 0.000 1.254 118 Y CB -0.315 38.170 38.460 0.041 0.000 1.000 118 Y HN 0.412 nan 8.280 nan 0.000 0.554 119 R N 0.658 121.273 120.500 0.191 0.000 2.066 119 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 119 R C 1.861 178.258 176.300 0.162 0.000 1.131 119 R CA 1.846 58.025 56.100 0.132 0.000 0.955 119 R CB -0.103 30.238 30.300 0.068 0.000 0.851 119 R HN 0.365 nan 8.270 nan 0.000 0.432 120 E N -0.147 120.127 120.200 0.125 0.000 2.106 120 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 120 E C 1.959 178.634 176.600 0.124 0.000 0.984 120 E CA 0.960 57.423 56.400 0.105 0.000 0.806 120 E CB -0.068 29.673 29.700 0.068 0.000 0.750 120 E HN 0.458 nan 8.360 nan 0.000 0.458 121 A N 0.952 123.870 122.820 0.163 0.000 1.883 121 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 121 A C 2.042 179.717 177.584 0.151 0.000 1.186 121 A CA 1.520 53.659 52.037 0.171 0.000 0.624 121 A CB -0.894 18.276 19.000 0.284 0.000 0.822 121 A HN 0.414 nan 8.150 nan 0.000 0.444 122 Y N 1.424 121.768 120.300 0.073 0.000 2.165 122 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 122 Y C 2.249 178.153 175.900 0.006 0.000 1.155 122 Y CA 2.211 60.329 58.100 0.030 0.000 1.164 122 Y CB -0.190 38.287 38.460 0.029 0.000 0.978 122 Y HN 0.345 nan 8.280 nan 0.000 0.513 123 N N 0.312 119.112 118.700 0.166 0.000 2.166 123 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 123 N C 1.816 177.296 175.510 -0.050 0.000 1.019 123 N CA 1.369 54.456 53.050 0.063 0.000 0.856 123 N CB -0.644 37.903 38.487 0.101 0.000 0.993 123 N HN 0.400 nan 8.380 nan 0.000 0.426 124 L N 1.099 122.296 121.223 -0.043 0.000 2.093 124 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 124 L C 2.060 178.799 176.870 -0.218 0.000 1.085 124 L CA 1.513 56.287 54.840 -0.110 0.000 0.755 124 L CB -1.032 40.990 42.059 -0.061 0.000 0.904 124 L HN 0.124 nan 8.230 nan 0.000 0.435 125 G N -0.410 108.268 108.800 -0.203 0.000 2.418 125 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 125 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 125 G C 1.580 176.309 174.900 -0.286 0.000 1.158 125 G CA 1.116 46.063 45.100 -0.255 0.000 0.771 125 G HN 0.437 nan 8.290 nan 0.000 0.545 126 L N -0.017 121.021 121.223 -0.309 0.000 2.056 126 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 126 L C 2.736 179.505 176.870 -0.168 0.000 1.078 126 L CA 1.415 56.111 54.840 -0.239 0.000 0.749 126 L CB -0.406 41.532 42.059 -0.202 0.000 0.901 126 L HN 0.333 nan 8.230 nan 0.000 0.433 127 E N 0.845 120.944 120.200 -0.167 0.000 2.077 127 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 127 E C 2.308 178.789 176.600 -0.198 0.000 0.989 127 E CA 1.240 57.558 56.400 -0.137 0.000 0.800 127 E CB 0.003 29.632 29.700 -0.118 0.000 0.746 127 E HN 0.458 nan 8.360 nan 0.000 0.452 128 I N 0.599 120.951 120.570 -0.363 0.000 2.252 128 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 128 I C 2.419 178.432 176.117 -0.174 0.000 1.102 128 I CA 1.123 62.190 61.300 -0.387 0.000 1.385 128 I CB -0.160 37.558 38.000 -0.470 0.000 1.064 128 I HN 0.053 nan 8.210 nan 0.000 0.414 129 K N 0.626 120.928 120.400 -0.163 0.000 2.057 129 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 129 K C 1.896 178.447 176.600 -0.082 0.000 1.049 129 K CA 1.415 57.632 56.287 -0.117 0.000 0.931 129 K CB -0.178 32.248 32.500 -0.124 0.000 0.714 129 K HN 0.286 nan 8.250 nan 0.000 0.440 130 N N 1.082 119.738 118.700 -0.073 0.000 2.188 130 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 130 N C 1.655 177.154 175.510 -0.018 0.000 1.018 130 N CA 1.083 54.109 53.050 -0.040 0.000 0.858 130 N CB -0.113 38.356 38.487 -0.031 0.000 0.989 130 N HN 0.059 nan 8.380 nan 0.000 0.426 131 K N 1.577 121.976 120.400 -0.001 0.000 2.057 131 K HA 0.074 4.393 4.320 -0.001 0.000 0.207 131 K C 1.869 178.478 176.600 0.016 0.000 1.049 131 K CA 0.889 57.203 56.287 0.044 0.000 0.931 131 K CB -0.382 32.207 32.500 0.149 0.000 0.714 131 K HN 0.140 nan 8.250 nan 0.000 0.440 132 I N 0.221 120.781 120.570 -0.016 0.000 2.315 132 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 132 I C 2.036 178.119 176.117 -0.056 0.000 1.117 132 I CA 0.461 61.727 61.300 -0.055 0.000 1.404 132 I CB -0.194 37.737 38.000 -0.116 0.000 1.071 132 I HN 0.149 nan 8.210 nan 0.000 0.419 133 L N 0.981 122.177 121.223 -0.045 0.000 2.027 133 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 133 L C 2.386 179.244 176.870 -0.020 0.000 1.074 133 L CA 1.893 56.713 54.840 -0.034 0.000 0.745 133 L CB -0.560 41.481 42.059 -0.030 0.000 0.898 133 L HN 0.169 nan 8.230 nan 0.000 0.433 134 E N -0.652 119.540 120.200 -0.013 0.000 2.049 134 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 134 E C 2.060 178.657 176.600 -0.004 0.000 1.007 134 E CA 1.491 57.889 56.400 -0.004 0.000 0.809 134 E CB -0.110 29.592 29.700 0.004 0.000 0.749 134 E HN 0.369 nan 8.360 nan 0.000 0.450 135 K N 0.222 120.619 120.400 -0.005 0.000 2.076 135 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 135 K C 1.524 178.119 176.600 -0.010 0.000 1.051 135 K CA 0.903 57.187 56.287 -0.005 0.000 0.949 135 K CB 0.238 32.737 32.500 -0.002 0.000 0.726 135 K HN 0.108 nan 8.250 nan 0.000 0.443 136 E N 0.165 120.353 120.200 -0.021 0.000 2.601 136 E HA 0.066 4.415 4.350 -0.001 0.000 0.219 136 E C -0.373 176.217 176.600 -0.017 0.000 0.964 136 E CA -0.117 56.272 56.400 -0.019 0.000 1.050 136 E CB 0.779 30.458 29.700 -0.034 0.000 1.068 136 E HN 0.012 nan 8.360 nan 0.000 0.496 137 K N 0.922 121.310 120.400 -0.019 0.000 3.035 137 K HA -0.171 4.149 4.320 -0.001 0.000 0.262 137 K C -0.120 176.473 176.600 -0.012 0.000 1.024 137 K CA 0.601 56.880 56.287 -0.013 0.000 0.748 137 K CB -1.428 31.070 32.500 -0.004 0.000 1.247 137 K HN 0.201 nan 8.250 nan 0.000 0.482 138 I N 1.418 121.969 120.570 -0.032 0.000 2.404 138 I HA 0.137 4.306 4.170 -0.001 0.000 0.293 138 I C 1.201 177.290 176.117 -0.047 0.000 0.992 138 I CA -0.366 60.917 61.300 -0.029 0.000 1.149 138 I CB 1.783 39.742 38.000 -0.068 0.000 1.315 138 I HN 0.122 nan 8.210 nan 0.000 0.446 139 T N 4.288 118.840 114.554 -0.002 0.000 2.909 139 T HA 0.736 5.085 4.350 -0.001 0.000 0.286 139 T C -0.073 174.622 174.700 -0.007 0.000 1.002 139 T CA -0.552 61.543 62.100 -0.009 0.000 1.074 139 T CB 1.827 70.708 68.868 0.020 0.000 0.984 139 T HN 0.509 nan 8.240 nan 0.000 0.495 140 V N -1.044 118.852 119.914 -0.030 0.000 3.181 140 V HA 0.873 4.992 4.120 -0.001 0.000 0.308 140 V C -0.626 175.435 176.094 -0.054 0.000 1.214 140 V CA -0.947 61.345 62.300 -0.012 0.000 1.053 140 V CB 1.769 33.600 31.823 0.013 0.000 1.069 140 V HN 1.035 nan 8.190 nan 0.000 0.441 141 T N 1.423 115.929 114.554 -0.079 0.000 2.829 141 T HA 0.722 5.071 4.350 -0.001 0.000 0.280 141 T C -0.707 173.924 174.700 -0.115 0.000 0.999 141 T CA -0.375 61.672 62.100 -0.088 0.000 0.983 141 T CB 1.563 70.384 68.868 -0.078 0.000 0.968 141 T HN 0.785 nan 8.240 nan 0.000 0.446 142 V N 2.347 122.209 119.914 -0.087 0.000 2.459 142 V HA 0.783 4.902 4.120 -0.001 0.000 0.295 142 V C 0.522 176.623 176.094 0.010 0.000 1.029 142 V CA -0.655 61.601 62.300 -0.074 0.000 0.874 142 V CB 1.786 33.542 31.823 -0.113 0.000 0.985 142 V HN 1.039 nan 8.190 nan 0.000 0.438 143 G N 4.604 113.468 108.800 0.106 0.000 2.470 143 G HA2 0.780 4.739 3.960 -0.001 0.000 0.320 143 G HA3 0.780 4.739 3.960 -0.001 0.000 0.320 143 G C -1.203 173.788 174.900 0.151 0.000 1.245 143 G CA -0.446 44.745 45.100 0.152 0.000 0.935 143 G HN 0.583 nan 8.290 nan 0.000 0.476 144 I N 1.379 122.001 120.570 0.088 0.000 2.498 144 I HA 0.638 4.807 4.170 -0.001 0.000 0.290 144 I C 0.109 176.229 176.117 0.006 0.000 1.032 144 I CA -0.361 60.991 61.300 0.085 0.000 1.073 144 I CB 2.345 40.388 38.000 0.071 0.000 1.251 144 I HN 0.572 nan 8.210 nan 0.000 0.426 145 S N 2.975 118.745 115.700 0.116 0.000 2.755 145 S HA 0.323 4.792 4.470 -0.001 0.000 0.286 145 S C 0.141 174.922 174.600 0.302 0.000 1.207 145 S CA -0.659 57.610 58.200 0.115 0.000 0.892 145 S CB 1.215 64.506 63.200 0.151 0.000 1.240 145 S HN 0.712 nan 8.310 nan 0.000 0.525 146 K N 0.353 120.920 120.400 0.277 0.000 2.418 146 K HA 0.152 4.472 4.320 -0.001 0.000 0.195 146 K C 0.173 176.901 176.600 0.214 0.000 1.035 146 K CA 0.667 57.099 56.287 0.241 0.000 1.003 146 K CB -0.467 32.133 32.500 0.166 0.000 0.793 146 K HN 0.474 nan 8.250 nan 0.000 0.494 147 N N -0.723 118.132 118.700 0.257 0.000 2.934 147 N HA 0.137 4.876 4.740 -0.001 0.000 0.253 147 N C -0.371 175.275 175.510 0.227 0.000 1.466 147 N CA -1.085 52.129 53.050 0.272 0.000 0.858 147 N CB 1.065 39.806 38.487 0.423 0.000 1.459 147 N HN -0.254 nan 8.380 nan 0.000 0.532 148 K N -0.419 120.084 120.400 0.171 0.000 2.063 148 K HA -0.075 4.245 4.320 -0.001 0.000 0.208 148 K C 1.378 177.943 176.600 -0.057 0.000 1.048 148 K CA 1.750 58.031 56.287 -0.010 0.000 0.928 148 K CB -0.435 31.854 32.500 -0.351 0.000 0.713 148 K HN 0.344 nan 8.250 nan 0.000 0.442 149 V N 0.793 120.601 119.914 -0.176 0.000 2.295 149 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 149 V C 2.012 177.858 176.094 -0.413 0.000 1.049 149 V CA 1.791 63.852 62.300 -0.398 0.000 1.024 149 V CB -0.531 30.850 31.823 -0.737 0.000 0.648 149 V HN 0.159 nan 8.190 nan 0.000 0.447 150 F N 0.411 120.289 119.950 -0.119 0.000 2.325 150 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 150 F C 2.324 178.092 175.800 -0.053 0.000 1.090 150 F CA 0.904 58.856 58.000 -0.080 0.000 1.392 150 F CB -0.720 38.250 39.000 -0.049 0.000 1.053 150 F HN 0.064 nan 8.300 nan 0.000 0.521 151 A N 0.026 122.914 122.820 0.113 0.000 1.898 151 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 151 A C 2.261 179.817 177.584 -0.046 0.000 1.181 151 A CA 1.776 53.878 52.037 0.108 0.000 0.620 151 A CB -0.634 18.494 19.000 0.214 0.000 0.819 151 A HN 0.332 nan 8.150 nan 0.000 0.442 152 K N -0.250 119.952 120.400 -0.330 0.000 2.057 152 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 152 K C 1.774 178.237 176.600 -0.229 0.000 1.050 152 K CA 1.460 57.355 56.287 -0.653 0.000 0.935 152 K CB -0.310 31.750 32.500 -0.733 0.000 0.715 152 K HN 0.478 nan 8.250 nan 0.000 0.439 153 I N 1.146 121.607 120.570 -0.183 0.000 2.286 153 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 153 I C 2.460 178.569 176.117 -0.014 0.000 1.115 153 I CA 1.116 62.350 61.300 -0.110 0.000 1.392 153 I CB -0.342 37.565 38.000 -0.154 0.000 1.065 153 I HN 0.266 nan 8.210 nan 0.000 0.418 154 A N 0.756 123.593 122.820 0.028 0.000 1.902 154 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 154 A C 2.544 180.164 177.584 0.060 0.000 1.181 154 A CA 1.896 53.965 52.037 0.053 0.000 0.623 154 A CB -0.783 18.255 19.000 0.064 0.000 0.818 154 A HN 0.433 nan 8.150 nan 0.000 0.443 155 A N -0.074 122.809 122.820 0.106 0.000 1.898 155 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 155 A C 1.749 179.371 177.584 0.062 0.000 1.181 155 A CA 1.818 53.931 52.037 0.126 0.000 0.620 155 A CB -0.569 18.621 19.000 0.318 0.000 0.819 155 A HN 0.440 nan 8.150 nan 0.000 0.442 156 D N -0.160 120.267 120.400 0.044 0.000 2.123 156 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 156 D C 1.938 178.239 176.300 0.001 0.000 0.992 156 D CA 1.482 55.487 54.000 0.008 0.000 0.833 156 D CB -0.356 40.434 40.800 -0.016 0.000 0.954 156 D HN 0.509 nan 8.370 nan 0.000 0.455 157 M N -0.230 119.375 119.600 0.008 0.000 2.394 157 M HA 0.003 4.483 4.480 -0.001 0.000 0.264 157 M C 1.887 178.190 176.300 0.007 0.000 1.073 157 M CA 0.957 56.261 55.300 0.007 0.000 1.111 157 M CB 0.174 32.782 32.600 0.014 0.000 1.401 157 M HN -0.032 nan 8.290 nan 0.000 0.448 158 A N 0.764 123.589 122.820 0.009 0.000 2.169 158 A HA 0.069 4.388 4.320 -0.001 0.000 0.210 158 A C 0.756 178.330 177.584 -0.016 0.000 1.168 158 A CA -0.216 51.822 52.037 0.003 0.000 0.813 158 A CB -0.155 18.854 19.000 0.014 0.000 0.861 158 A HN 0.455 nan 8.150 nan 0.000 0.481 159 K N 1.365 121.748 120.400 -0.029 0.000 2.319 159 K HA 0.399 4.718 4.320 -0.001 0.000 0.265 159 K C -2.541 174.025 176.600 -0.057 0.000 1.000 159 K CA -1.109 55.141 56.287 -0.062 0.000 0.943 159 K CB 0.004 32.444 32.500 -0.100 0.000 0.950 159 K HN 0.115 nan 8.250 nan 0.000 0.485 160 P HA 0.102 nan 4.420 nan 0.000 0.285 160 P C -0.854 176.416 177.300 -0.050 0.000 1.285 160 P CA -0.643 62.401 63.100 -0.094 0.000 0.854 160 P CB 0.571 32.217 31.700 -0.090 0.000 1.180 161 N N -1.116 117.557 118.700 -0.044 0.000 2.699 161 N HA -0.140 4.599 4.740 -0.001 0.000 0.256 161 N C -0.093 175.394 175.510 -0.038 0.000 0.993 161 N CA 1.281 54.311 53.050 -0.033 0.000 0.759 161 N CB -1.321 37.157 38.487 -0.014 0.000 0.906 161 N HN 0.791 nan 8.380 nan 0.000 0.541 162 G N -0.345 108.429 108.800 -0.044 0.000 3.211 162 G HA2 0.823 4.782 3.960 -0.001 0.000 0.262 162 G HA3 0.823 4.782 3.960 -0.001 0.000 0.262 162 G C -0.890 173.982 174.900 -0.046 0.000 1.352 162 G CA -0.393 44.688 45.100 -0.032 0.000 1.004 162 G HN 0.549 nan 8.290 nan 0.000 0.559 163 I N -0.709 119.849 120.570 -0.021 0.000 2.731 163 I HA 0.619 4.788 4.170 -0.001 0.000 0.289 163 I C -1.659 174.501 176.117 0.072 0.000 1.399 163 I CA -0.750 60.527 61.300 -0.039 0.000 1.048 163 I CB 2.021 39.901 38.000 -0.200 0.000 1.345 163 I HN 0.568 nan 8.210 nan 0.000 0.425 164 K N 6.344 126.789 120.400 0.074 0.000 2.523 164 K HA 0.683 5.002 4.320 -0.001 0.000 0.257 164 K C -2.187 174.450 176.600 0.060 0.000 0.932 164 K CA -0.624 55.722 56.287 0.098 0.000 0.812 164 K CB 2.582 35.113 32.500 0.052 0.000 1.326 164 K HN 0.415 nan 8.250 nan 0.000 0.433 165 V N 4.937 124.863 119.914 0.020 0.000 2.459 165 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 165 V C -0.182 175.803 176.094 -0.181 0.000 1.029 165 V CA -0.736 61.481 62.300 -0.139 0.000 0.874 165 V CB 1.527 33.221 31.823 -0.216 0.000 0.985 165 V HN 0.653 nan 8.190 nan 0.000 0.438 166 I N 5.099 125.533 120.570 -0.226 0.000 2.388 166 I HA 0.277 4.446 4.170 -0.001 0.000 0.281 166 I C -0.013 175.943 176.117 -0.267 0.000 1.046 166 I CA -0.612 60.593 61.300 -0.158 0.000 1.187 166 I CB 1.130 39.109 38.000 -0.036 0.000 1.351 166 I HN 0.755 nan 8.210 nan 0.000 0.472 167 D N 3.482 123.742 120.400 -0.234 0.000 2.393 167 D HA 0.021 4.660 4.640 -0.001 0.000 0.246 167 D C 0.685 176.973 176.300 -0.021 0.000 1.275 167 D CA -0.294 53.644 54.000 -0.104 0.000 0.979 167 D CB 0.776 41.594 40.800 0.030 0.000 1.101 167 D HN 0.245 nan 8.370 nan 0.000 0.505 168 D N -0.874 119.577 120.400 0.085 0.000 2.123 168 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 168 D C 1.660 177.926 176.300 -0.056 0.000 0.992 168 D CA 1.657 55.655 54.000 -0.002 0.000 0.833 168 D CB -0.278 40.538 40.800 0.026 0.000 0.954 168 D HN 0.769 nan 8.370 nan 0.000 0.455 169 E N 0.660 120.842 120.200 -0.030 0.000 2.058 169 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 169 E C 1.938 178.499 176.600 -0.065 0.000 0.997 169 E CA 1.257 57.632 56.400 -0.041 0.000 0.801 169 E CB -0.032 29.654 29.700 -0.024 0.000 0.746 169 E HN 0.284 nan 8.360 nan 0.000 0.450 170 E N -0.354 119.801 120.200 -0.074 0.000 2.204 170 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 170 E C 2.028 178.548 176.600 -0.132 0.000 0.989 170 E CA 0.818 57.170 56.400 -0.080 0.000 0.824 170 E CB 0.243 29.902 29.700 -0.068 0.000 0.756 170 E HN 0.196 nan 8.360 nan 0.000 0.477 171 V N 1.334 121.106 119.914 -0.236 0.000 2.407 171 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 171 V C 2.111 178.020 176.094 -0.309 0.000 1.055 171 V CA 1.875 63.881 62.300 -0.490 0.000 1.049 171 V CB -0.322 31.096 31.823 -0.675 0.000 0.662 171 V HN 0.230 nan 8.190 nan 0.000 0.455 172 K N -0.205 120.088 120.400 -0.179 0.000 2.097 172 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 172 K C 2.374 178.939 176.600 -0.059 0.000 1.050 172 K CA 1.347 57.573 56.287 -0.101 0.000 0.938 172 K CB -0.233 32.224 32.500 -0.071 0.000 0.718 172 K HN 0.333 nan 8.250 nan 0.000 0.442 173 R N 1.418 121.887 120.500 -0.053 0.000 2.073 173 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 173 R C 2.191 178.490 176.300 -0.002 0.000 1.134 173 R CA 1.148 57.234 56.100 -0.024 0.000 0.952 173 R CB -0.262 30.025 30.300 -0.023 0.000 0.850 173 R HN 0.118 nan 8.270 nan 0.000 0.433 174 L N 0.594 121.823 121.223 0.009 0.000 2.083 174 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 174 L C 2.455 179.381 176.870 0.094 0.000 1.083 174 L CA 1.170 56.056 54.840 0.078 0.000 0.752 174 L CB -0.318 41.853 42.059 0.187 0.000 0.899 174 L HN 0.293 nan 8.230 nan 0.000 0.433 175 I N -0.702 119.913 120.570 0.075 0.000 2.335 175 I HA -0.306 3.864 4.170 -0.001 0.000 0.251 175 I C 2.724 178.862 176.117 0.035 0.000 1.129 175 I CA 1.263 62.608 61.300 0.074 0.000 1.402 175 I CB -0.211 37.811 38.000 0.037 0.000 1.069 175 I HN 0.223 nan 8.210 nan 0.000 0.424 176 R N 0.272 120.783 120.500 0.019 0.000 2.075 176 R HA -0.024 4.316 4.340 -0.001 0.000 0.220 176 R C 1.844 178.151 176.300 0.011 0.000 1.118 176 R CA 0.992 57.098 56.100 0.010 0.000 0.986 176 R CB 0.083 30.384 30.300 0.002 0.000 0.884 176 R HN 0.368 nan 8.270 nan 0.000 0.439 177 E N 0.207 120.415 120.200 0.014 0.000 2.415 177 E HA 0.004 4.353 4.350 -0.001 0.000 0.197 177 E C -0.236 176.372 176.600 0.013 0.000 1.007 177 E CA -0.238 56.169 56.400 0.011 0.000 0.890 177 E CB 0.367 30.072 29.700 0.008 0.000 0.891 177 E HN -0.014 nan 8.360 nan 0.000 0.496 178 L N 2.535 123.771 121.223 0.022 0.000 2.367 178 L HA 0.080 4.420 4.340 -0.001 0.000 0.275 178 L C -0.022 176.848 176.870 -0.000 0.000 1.129 178 L CA -0.045 54.804 54.840 0.014 0.000 0.839 178 L CB 0.632 42.707 42.059 0.026 0.000 1.133 178 L HN -0.147 nan 8.230 nan 0.000 0.453 179 D N 4.080 124.476 120.400 -0.006 0.000 2.487 179 D HA -0.117 4.522 4.640 -0.001 0.000 0.243 179 D C 1.273 177.561 176.300 -0.020 0.000 1.154 179 D CA 0.435 54.428 54.000 -0.011 0.000 0.876 179 D CB 0.707 41.501 40.800 -0.011 0.000 1.161 179 D HN 0.746 nan 8.370 nan 0.000 0.478 180 I N 3.634 124.192 120.570 -0.020 0.000 2.756 180 I HA -0.235 3.934 4.170 -0.001 0.000 0.262 180 I C 2.021 178.121 176.117 -0.028 0.000 1.225 180 I CA 0.841 62.124 61.300 -0.028 0.000 1.472 180 I CB 0.202 38.190 38.000 -0.021 0.000 1.094 180 I HN 0.502 nan 8.210 nan 0.000 0.454 181 A N -0.335 122.472 122.820 -0.022 0.000 2.066 181 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 181 A C 1.616 179.182 177.584 -0.029 0.000 1.157 181 A CA 1.417 53.442 52.037 -0.020 0.000 0.670 181 A CB -0.331 18.660 19.000 -0.016 0.000 0.804 181 A HN 0.395 nan 8.150 nan 0.000 0.453 182 D N -0.329 120.049 120.400 -0.037 0.000 2.319 182 D HA 0.156 4.795 4.640 -0.001 0.000 0.230 182 D C -0.117 176.136 176.300 -0.078 0.000 1.094 182 D CA 0.224 54.195 54.000 -0.048 0.000 0.856 182 D CB 0.223 40.999 40.800 -0.041 0.000 0.915 182 D HN 0.135 nan 8.370 nan 0.000 0.517 183 V N 2.286 122.152 119.914 -0.080 0.000 2.432 183 V HA 0.172 4.291 4.120 -0.001 0.000 0.275 183 V C -2.000 174.055 176.094 -0.065 0.000 1.043 183 V CA -1.747 60.481 62.300 -0.120 0.000 0.925 183 V CB 1.434 33.178 31.823 -0.132 0.000 0.985 183 V HN -0.110 nan 8.190 nan 0.000 0.466 184 P HA 0.132 nan 4.420 nan 0.000 0.261 184 P C 0.932 178.234 177.300 0.004 0.000 1.173 184 P CA 1.631 64.696 63.100 -0.057 0.000 0.760 184 P CB 0.403 32.044 31.700 -0.098 0.000 0.783 185 G N 2.707 111.479 108.800 -0.046 0.000 2.194 185 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.236 185 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.236 185 G C 0.015 174.897 174.900 -0.030 0.000 0.987 185 G CA -0.509 44.541 45.100 -0.083 0.000 0.635 185 G HN 0.473 nan 8.290 nan 0.000 0.520 186 I N 2.795 123.364 120.570 -0.000 0.000 2.347 186 I HA 0.526 4.695 4.170 -0.001 0.000 0.283 186 I C 1.288 177.396 176.117 -0.015 0.000 1.058 186 I CA -0.563 60.739 61.300 0.002 0.000 1.202 186 I CB 0.017 38.024 38.000 0.012 0.000 1.386 186 I HN 0.162 nan 8.210 nan 0.000 0.475 187 G N 3.425 112.214 108.800 -0.019 0.000 2.510 187 G HA2 0.295 4.255 3.960 -0.001 0.000 0.280 187 G HA3 0.295 4.255 3.960 -0.001 0.000 0.280 187 G C 0.949 175.839 174.900 -0.016 0.000 1.386 187 G CA 0.264 45.352 45.100 -0.020 0.000 1.047 187 G HN 0.543 nan 8.290 nan 0.000 0.527 188 N N -0.832 117.859 118.700 -0.015 0.000 2.120 188 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 188 N C 2.344 177.846 175.510 -0.013 0.000 1.024 188 N CA 1.741 54.783 53.050 -0.012 0.000 0.852 188 N CB -0.469 38.011 38.487 -0.011 0.000 1.003 188 N HN 0.495 nan 8.380 nan 0.000 0.424 189 I N 0.445 121.006 120.570 -0.014 0.000 2.252 189 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 189 I C 2.436 178.544 176.117 -0.015 0.000 1.102 189 I CA 1.532 62.824 61.300 -0.015 0.000 1.385 189 I CB -0.366 37.624 38.000 -0.017 0.000 1.064 189 I HN 0.332 nan 8.210 nan 0.000 0.414 190 T N 0.630 115.175 114.554 -0.015 0.000 2.857 190 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 190 T C 2.059 176.753 174.700 -0.010 0.000 1.048 190 T CA 1.202 63.295 62.100 -0.012 0.000 1.139 190 T CB -0.231 68.632 68.868 -0.008 0.000 0.874 190 T HN 0.438 nan 8.240 nan 0.000 0.455 191 A N 1.431 124.245 122.820 -0.010 0.000 1.978 191 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 191 A C 2.200 179.778 177.584 -0.010 0.000 1.170 191 A CA 1.884 53.916 52.037 -0.009 0.000 0.636 191 A CB -0.464 18.530 19.000 -0.010 0.000 0.810 191 A HN 0.430 nan 8.150 nan 0.000 0.448 192 E N 0.392 120.586 120.200 -0.011 0.000 2.076 192 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 192 E C 1.917 178.510 176.600 -0.012 0.000 0.979 192 E CA 1.481 57.874 56.400 -0.011 0.000 0.807 192 E CB -0.207 29.487 29.700 -0.011 0.000 0.761 192 E HN 0.579 nan 8.360 nan 0.000 0.454 193 K N 0.044 120.435 120.400 -0.014 0.000 2.147 193 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 193 K C 2.236 178.826 176.600 -0.017 0.000 1.049 193 K CA 1.073 57.350 56.287 -0.017 0.000 0.936 193 K CB -0.151 32.337 32.500 -0.020 0.000 0.722 193 K HN 0.219 nan 8.250 nan 0.000 0.446 194 L N 1.030 122.245 121.223 -0.014 0.000 2.027 194 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 194 L C 2.619 179.482 176.870 -0.011 0.000 1.074 194 L CA 1.203 56.035 54.840 -0.013 0.000 0.745 194 L CB -0.336 41.718 42.059 -0.009 0.000 0.898 194 L HN 0.142 nan 8.230 nan 0.000 0.433 195 K N 0.608 121.002 120.400 -0.010 0.000 2.063 195 K HA -0.259 4.060 4.320 -0.001 0.000 0.208 195 K C 2.092 178.686 176.600 -0.009 0.000 1.048 195 K CA 1.562 57.844 56.287 -0.008 0.000 0.928 195 K CB 0.031 32.527 32.500 -0.008 0.000 0.713 195 K HN -0.043 nan 8.250 nan 0.000 0.442 196 K N 0.357 120.751 120.400 -0.010 0.000 2.362 196 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 196 K C 1.322 177.915 176.600 -0.011 0.000 1.045 196 K CA 0.961 57.242 56.287 -0.011 0.000 0.936 196 K CB 0.112 32.604 32.500 -0.013 0.000 0.747 196 K HN 0.193 nan 8.250 nan 0.000 0.467 197 L N -2.270 118.946 121.223 -0.012 0.000 2.693 197 L HA 0.243 4.582 4.340 -0.001 0.000 0.235 197 L C 1.174 178.039 176.870 -0.008 0.000 1.127 197 L CA 0.283 55.116 54.840 -0.012 0.000 0.914 197 L CB 0.661 42.711 42.059 -0.016 0.000 1.193 197 L HN 0.379 nan 8.230 nan 0.000 0.502 198 G N 0.969 109.765 108.800 -0.006 0.000 2.195 198 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.246 198 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.246 198 G C 0.305 175.203 174.900 -0.004 0.000 0.984 198 G CA -0.235 44.863 45.100 -0.004 0.000 0.633 198 G HN 0.241 nan 8.290 nan 0.000 0.525 199 I N 2.623 123.191 120.570 -0.005 0.000 2.363 199 I HA 0.240 4.409 4.170 -0.001 0.000 0.292 199 I C 0.806 176.919 176.117 -0.005 0.000 1.075 199 I CA -0.010 61.288 61.300 -0.004 0.000 1.333 199 I CB 0.419 38.416 38.000 -0.005 0.000 1.415 199 I HN 0.341 nan 8.210 nan 0.000 0.502 200 N N 5.247 123.944 118.700 -0.004 0.000 2.167 200 N HA 0.164 4.904 4.740 -0.001 0.000 0.234 200 N C -0.449 175.057 175.510 -0.006 0.000 1.312 200 N CA -0.442 52.604 53.050 -0.006 0.000 0.861 200 N CB 0.947 39.431 38.487 -0.005 0.000 1.217 200 N HN 0.359 nan 8.380 nan 0.000 0.504 201 K N 0.859 121.256 120.400 -0.005 0.000 2.498 201 K HA 0.369 4.688 4.320 -0.001 0.000 0.254 201 K C 1.047 177.644 176.600 -0.004 0.000 0.933 201 K CA -0.621 55.664 56.287 -0.003 0.000 0.806 201 K CB 2.654 35.155 32.500 0.002 0.000 1.301 201 K HN -0.140 nan 8.250 nan 0.000 0.432 202 L N 1.038 122.257 121.223 -0.006 0.000 2.013 202 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 202 L C 2.266 179.136 176.870 0.001 0.000 1.073 202 L CA 1.324 56.157 54.840 -0.011 0.000 0.753 202 L CB -0.356 41.698 42.059 -0.008 0.000 0.890 202 L HN 0.463 nan 8.230 nan 0.000 0.432 203 V N 0.282 120.201 119.914 0.008 0.000 2.453 203 V HA -0.334 3.785 4.120 -0.001 0.000 0.252 203 V C 1.858 177.958 176.094 0.010 0.000 1.068 203 V CA 2.276 64.582 62.300 0.009 0.000 1.070 203 V CB -0.442 31.386 31.823 0.008 0.000 0.664 203 V HN 0.517 nan 8.190 nan 0.000 0.461 204 D N -0.250 120.154 120.400 0.007 0.000 2.310 204 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 204 D C 2.184 178.493 176.300 0.014 0.000 0.965 204 D CA 1.593 55.599 54.000 0.009 0.000 0.879 204 D CB -0.339 40.464 40.800 0.004 0.000 0.921 204 D HN 0.728 nan 8.370 nan 0.000 0.510 205 T N -1.747 112.817 114.554 0.017 0.000 3.085 205 T HA 0.025 4.374 4.350 -0.001 0.000 0.263 205 T C 2.122 176.852 174.700 0.050 0.000 1.127 205 T CA 0.231 62.349 62.100 0.031 0.000 1.103 205 T CB -0.282 68.605 68.868 0.032 0.000 0.921 205 T HN 0.133 nan 8.240 nan 0.000 0.510 206 L N 1.722 122.968 121.223 0.039 0.000 2.131 206 L HA 0.039 4.378 4.340 -0.001 0.000 0.206 206 L C 3.112 180.007 176.870 0.041 0.000 1.087 206 L CA 1.289 56.154 54.840 0.042 0.000 0.767 206 L CB -0.586 41.489 42.059 0.026 0.000 0.917 206 L HN 0.424 nan 8.230 nan 0.000 0.441 207 S N -0.329 115.390 115.700 0.031 0.000 2.446 207 S HA 0.013 4.482 4.470 -0.001 0.000 0.225 207 S C 0.980 175.599 174.600 0.032 0.000 1.016 207 S CA -0.218 57.999 58.200 0.027 0.000 0.943 207 S CB -0.342 62.868 63.200 0.018 0.000 0.786 207 S HN 0.280 nan 8.310 nan 0.000 0.508 208 I N 2.238 122.828 120.570 0.033 0.000 2.836 208 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 208 I C 0.425 176.573 176.117 0.051 0.000 1.174 208 I CA -0.419 60.899 61.300 0.030 0.000 1.405 208 I CB 0.812 38.822 38.000 0.017 0.000 1.385 208 I HN 0.279 nan 8.210 nan 0.000 0.594 209 E N 5.128 125.354 120.200 0.042 0.000 2.366 209 E HA -0.085 4.264 4.350 -0.001 0.000 0.266 209 E C 0.372 177.022 176.600 0.084 0.000 1.015 209 E CA -0.117 56.324 56.400 0.068 0.000 0.906 209 E CB 0.634 30.360 29.700 0.043 0.000 0.979 209 E HN 0.604 nan 8.360 nan 0.000 0.443 210 F N 5.257 125.210 119.950 0.005 0.000 2.063 210 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 210 F C 1.508 177.313 175.800 0.008 0.000 1.109 210 F CA 2.141 60.146 58.000 0.008 0.000 1.212 210 F CB 0.061 39.066 39.000 0.008 0.000 0.973 210 F HN 0.626 nan 8.300 nan 0.000 0.480 211 D N 0.132 120.513 120.400 -0.031 0.000 2.221 211 D HA -0.215 4.425 4.640 -0.001 0.000 0.204 211 D C 2.180 178.386 176.300 -0.158 0.000 0.982 211 D CA 1.337 55.263 54.000 -0.124 0.000 0.857 211 D CB -0.322 40.488 40.800 0.016 0.000 0.934 211 D HN 0.398 nan 8.370 nan 0.000 0.475 212 K N 0.367 120.703 120.400 -0.106 0.000 2.025 212 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 212 K C 2.155 178.678 176.600 -0.129 0.000 1.049 212 K CA 0.511 56.746 56.287 -0.086 0.000 0.933 212 K CB -0.155 32.318 32.500 -0.044 0.000 0.714 212 K HN -0.060 nan 8.250 nan 0.000 0.438 213 L N 2.183 123.304 121.223 -0.171 0.000 1.989 213 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 213 L C 2.352 179.070 176.870 -0.253 0.000 1.071 213 L CA 2.003 56.734 54.840 -0.182 0.000 0.749 213 L CB -0.688 41.268 42.059 -0.172 0.000 0.890 213 L HN 0.214 nan 8.230 nan 0.000 0.431 214 K N -1.034 119.089 120.400 -0.462 0.000 2.103 214 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 214 K C 1.896 178.368 176.600 -0.213 0.000 1.048 214 K CA 1.597 57.627 56.287 -0.428 0.000 0.930 214 K CB -0.643 31.454 32.500 -0.672 0.000 0.716 214 K HN 0.476 nan 8.250 nan 0.000 0.444 215 G N 0.760 109.456 108.800 -0.172 0.000 2.448 215 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 215 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 215 G C 1.325 176.179 174.900 -0.078 0.000 1.135 215 G CA 0.777 45.817 45.100 -0.100 0.000 0.784 215 G HN 0.346 nan 8.290 nan 0.000 0.543 216 M N 0.724 120.273 119.600 -0.084 0.000 2.216 216 M HA 0.272 4.751 4.480 -0.001 0.000 0.264 216 M C 2.119 178.387 176.300 -0.054 0.000 1.080 216 M CA 1.248 56.512 55.300 -0.060 0.000 1.153 216 M CB -0.042 32.525 32.600 -0.055 0.000 1.356 216 M HN 0.287 nan 8.290 nan 0.000 0.432 217 I N -2.670 117.862 120.570 -0.063 0.000 4.018 217 I HA 0.529 4.698 4.170 -0.001 0.000 0.337 217 I C 0.544 176.634 176.117 -0.045 0.000 1.327 217 I CA 0.048 61.321 61.300 -0.045 0.000 1.100 217 I CB -0.397 37.586 38.000 -0.029 0.000 1.025 217 I HN 0.366 nan 8.210 nan 0.000 0.396 218 G N 2.352 111.112 108.800 -0.066 0.000 2.719 218 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.686 218 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.686 218 G C 0.114 174.982 174.900 -0.053 0.000 1.201 218 G CA 0.133 45.202 45.100 -0.053 0.000 0.768 218 G HN 0.498 nan 8.290 nan 0.000 0.629 219 E N 0.643 120.825 120.200 -0.029 0.000 2.058 219 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 219 E C 2.791 179.457 176.600 0.110 0.000 0.997 219 E CA 2.281 58.704 56.400 0.038 0.000 0.801 219 E CB -0.204 29.552 29.700 0.093 0.000 0.746 219 E HN 1.154 nan 8.360 nan 0.000 0.450 220 A N 0.976 123.840 122.820 0.073 0.000 1.877 220 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 220 A C 2.116 179.769 177.584 0.114 0.000 1.186 220 A CA 1.840 53.926 52.037 0.083 0.000 0.620 220 A CB -0.435 18.582 19.000 0.028 0.000 0.822 220 A HN 0.154 nan 8.150 nan 0.000 0.443 221 K N -0.581 119.864 120.400 0.076 0.000 2.148 221 K HA 0.021 4.340 4.320 -0.001 0.000 0.204 221 K C 2.177 178.887 176.600 0.184 0.000 1.050 221 K CA 0.957 57.318 56.287 0.124 0.000 0.942 221 K CB -0.248 32.284 32.500 0.054 0.000 0.724 221 K HN 0.448 nan 8.250 nan 0.000 0.446 222 A N 1.320 124.209 122.820 0.115 0.000 1.855 222 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 222 A C 1.812 179.552 177.584 0.259 0.000 1.191 222 A CA 1.556 53.662 52.037 0.115 0.000 0.613 222 A CB -0.300 18.655 19.000 -0.075 0.000 0.829 222 A HN 0.183 nan 8.150 nan 0.000 0.442 223 K N -1.693 118.903 120.400 0.326 0.000 2.147 223 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 223 K C 1.939 178.682 176.600 0.239 0.000 1.049 223 K CA 1.596 58.056 56.287 0.289 0.000 0.936 223 K CB -0.366 32.275 32.500 0.235 0.000 0.722 223 K HN 0.632 nan 8.250 nan 0.000 0.446 224 Y N 1.823 122.195 120.300 0.119 0.000 2.089 224 Y HA -0.215 4.335 4.550 -0.001 0.000 0.282 224 Y C 1.765 177.720 175.900 0.091 0.000 1.139 224 Y CA 1.432 59.602 58.100 0.117 0.000 1.123 224 Y CB -0.469 38.035 38.460 0.073 0.000 0.980 224 Y HN -0.102 nan 8.280 nan 0.000 0.493 225 L N -0.229 120.961 121.223 -0.055 0.000 2.042 225 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 225 L C 2.555 179.374 176.870 -0.085 0.000 1.076 225 L CA 1.651 56.381 54.840 -0.183 0.000 0.749 225 L CB -0.623 41.420 42.059 -0.026 0.000 0.893 225 L HN 0.310 nan 8.230 nan 0.000 0.432 226 I N -0.311 120.277 120.570 0.030 0.000 2.226 226 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 226 I C 2.845 178.980 176.117 0.031 0.000 1.100 226 I CA 1.558 62.890 61.300 0.052 0.000 1.374 226 I CB -0.328 37.743 38.000 0.118 0.000 1.057 226 I HN 0.375 nan 8.210 nan 0.000 0.413 227 S N 1.364 117.092 115.700 0.046 0.000 2.370 227 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 227 S C 2.015 176.659 174.600 0.074 0.000 1.033 227 S CA 1.081 59.324 58.200 0.072 0.000 1.011 227 S CB -0.873 62.409 63.200 0.137 0.000 0.852 227 S HN 0.405 nan 8.310 nan 0.000 0.457 228 L N 1.367 122.581 121.223 -0.015 0.000 2.027 228 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 228 L C 3.251 180.148 176.870 0.046 0.000 1.074 228 L CA 1.213 56.042 54.840 -0.019 0.000 0.745 228 L CB -0.861 41.029 42.059 -0.281 0.000 0.898 228 L HN 0.488 nan 8.230 nan 0.000 0.433 229 A N -0.078 122.744 122.820 0.002 0.000 1.972 229 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 229 A C 2.278 179.876 177.584 0.024 0.000 1.169 229 A CA 1.428 53.476 52.037 0.019 0.000 0.635 229 A CB -0.448 18.556 19.000 0.008 0.000 0.810 229 A HN 0.351 nan 8.150 nan 0.000 0.446 230 R N -1.272 119.244 120.500 0.026 0.000 2.310 230 R HA 0.017 4.356 4.340 -0.001 0.000 0.202 230 R C -0.003 176.311 176.300 0.023 0.000 0.933 230 R CA 0.536 56.648 56.100 0.020 0.000 1.054 230 R CB 0.049 30.360 30.300 0.018 0.000 0.985 230 R HN 0.432 nan 8.270 nan 0.000 0.489 231 D N 1.274 121.699 120.400 0.042 0.000 2.746 231 D HA -0.173 4.466 4.640 -0.001 0.000 0.236 231 D C -0.491 175.843 176.300 0.056 0.000 1.129 231 D CA 0.978 55.003 54.000 0.042 0.000 0.691 231 D CB -0.972 39.819 40.800 -0.015 0.000 1.077 231 D HN 0.480 nan 8.370 nan 0.000 0.432 232 E N -0.614 119.635 120.200 0.081 0.000 2.758 232 E HA 0.030 4.379 4.350 -0.001 0.000 0.215 232 E C -0.073 176.580 176.600 0.089 0.000 0.985 232 E CA -0.586 55.851 56.400 0.062 0.000 1.102 232 E CB 0.493 30.211 29.700 0.029 0.000 1.042 232 E HN 0.435 nan 8.360 nan 0.000 0.480 233 Y N 3.407 123.721 120.300 0.025 0.000 2.544 233 Y HA 0.032 4.581 4.550 -0.001 0.000 0.330 233 Y C -0.135 175.787 175.900 0.037 0.000 1.136 233 Y CA -0.036 58.082 58.100 0.031 0.000 1.417 233 Y CB 0.345 38.826 38.460 0.035 0.000 1.229 233 Y HN -0.013 nan 8.280 nan 0.000 0.532 234 N N 5.650 124.030 118.700 -0.533 0.000 2.533 234 N HA 0.180 4.919 4.740 -0.001 0.000 0.289 234 N C -2.041 173.148 175.510 -0.534 0.000 1.103 234 N CA -0.542 52.267 53.050 -0.402 0.000 0.877 234 N CB 1.539 39.926 38.487 -0.166 0.000 1.419 234 N HN 0.636 nan 8.380 nan 0.000 0.517 235 E N 3.240 123.142 120.200 -0.497 0.000 2.265 235 E HA 0.391 4.740 4.350 -0.001 0.000 0.262 235 E C -2.457 174.053 176.600 -0.150 0.000 0.889 235 E CA -1.316 54.891 56.400 -0.323 0.000 0.789 235 E CB 2.756 32.259 29.700 -0.329 0.000 1.221 235 E HN 0.552 nan 8.360 nan 0.000 0.414 236 P HA 0.221 nan 4.420 nan 0.000 0.272 236 P C 0.037 177.312 177.300 -0.041 0.000 1.223 236 P CA -0.575 62.494 63.100 -0.052 0.000 0.784 236 P CB 0.937 32.614 31.700 -0.038 0.000 0.923 237 I N 2.860 123.424 120.570 -0.010 0.000 2.471 237 I HA 0.131 4.300 4.170 -0.001 0.000 0.286 237 I C 1.322 177.451 176.117 0.021 0.000 1.079 237 I CA 0.360 61.666 61.300 0.011 0.000 1.398 237 I CB -0.113 37.927 38.000 0.066 0.000 1.403 237 I HN 0.400 nan 8.210 nan 0.000 0.530 238 R N 2.742 123.256 120.500 0.023 0.000 2.725 238 R HA 0.611 4.950 4.340 -0.001 0.000 0.277 238 R C -0.920 175.407 176.300 0.045 0.000 0.987 238 R CA -0.827 55.289 56.100 0.028 0.000 0.901 238 R CB 0.639 30.946 30.300 0.011 0.000 1.207 238 R HN 0.379 nan 8.270 nan 0.000 0.463 239 T N 2.475 117.056 114.554 0.044 0.000 2.871 239 T HA 0.051 4.400 4.350 -0.001 0.000 0.296 239 T C 0.065 174.795 174.700 0.050 0.000 0.998 239 T CA 0.183 62.312 62.100 0.050 0.000 1.162 239 T CB 0.157 69.050 68.868 0.042 0.000 0.947 239 T HN 0.297 nan 8.240 nan 0.000 0.536 240 R N 1.971 122.506 120.500 0.059 0.000 2.540 240 R HA 0.648 4.987 4.340 -0.001 0.000 0.287 240 R C -1.141 175.196 176.300 0.061 0.000 0.980 240 R CA -0.632 55.503 56.100 0.059 0.000 0.966 240 R CB 1.064 31.404 30.300 0.067 0.000 1.106 240 R HN 0.418 nan 8.270 nan 0.000 0.480 241 V N 3.732 123.686 119.914 0.067 0.000 2.709 241 V HA 0.395 4.514 4.120 -0.001 0.000 0.308 241 V C 0.053 176.214 176.094 0.112 0.000 1.062 241 V CA -1.128 61.222 62.300 0.083 0.000 0.901 241 V CB 1.751 33.626 31.823 0.086 0.000 1.003 241 V HN 0.741 nan 8.190 nan 0.000 0.425 242 R N 2.245 122.827 120.500 0.137 0.000 2.638 242 R HA 0.118 4.457 4.340 -0.001 0.000 0.268 242 R C 0.502 176.977 176.300 0.293 0.000 1.006 242 R CA 0.389 56.608 56.100 0.198 0.000 1.088 242 R CB 0.637 31.064 30.300 0.212 0.000 0.950 242 R HN 0.699 nan 8.270 nan 0.000 0.419 243 K N -0.077 120.439 120.400 0.194 0.000 2.425 243 K HA 0.058 4.377 4.320 -0.001 0.000 0.201 243 K C 0.032 176.512 176.600 -0.201 0.000 1.128 243 K CA 0.204 56.495 56.287 0.008 0.000 1.000 243 K CB 0.794 33.275 32.500 -0.032 0.000 0.961 243 K HN 0.673 nan 8.250 nan 0.000 0.555 244 S N 0.136 115.872 115.700 0.060 0.000 2.537 244 S HA 0.580 5.049 4.470 -0.001 0.000 0.270 244 S C -1.088 173.678 174.600 0.277 0.000 1.142 244 S CA -0.960 57.284 58.200 0.074 0.000 0.870 244 S CB 1.733 64.923 63.200 -0.016 0.000 1.112 244 S HN -0.032 nan 8.310 nan 0.000 0.466 245 I N 1.583 122.366 120.570 0.354 0.000 2.619 245 I HA 0.772 4.941 4.170 -0.001 0.000 0.292 245 I C 0.338 176.622 176.117 0.277 0.000 1.100 245 I CA -0.385 61.092 61.300 0.294 0.000 1.043 245 I CB 1.780 39.953 38.000 0.287 0.000 1.239 245 I HN 1.108 nan 8.210 nan 0.000 0.420 246 G N 4.356 113.276 108.800 0.201 0.000 2.600 246 G HA2 0.730 4.689 3.960 -0.001 0.000 0.293 246 G HA3 0.730 4.689 3.960 -0.001 0.000 0.293 246 G C -1.873 173.118 174.900 0.152 0.000 1.408 246 G CA -0.655 44.551 45.100 0.177 0.000 0.782 246 G HN 0.546 nan 8.290 nan 0.000 0.482 247 R N -0.571 120.010 120.500 0.135 0.000 2.584 247 R HA 0.702 5.041 4.340 -0.001 0.000 0.276 247 R C -1.914 174.440 176.300 0.090 0.000 1.046 247 R CA -0.690 55.483 56.100 0.122 0.000 0.906 247 R CB 1.649 32.041 30.300 0.153 0.000 1.215 247 R HN 0.603 nan 8.270 nan 0.000 0.449 248 I N 5.739 126.354 120.570 0.074 0.000 2.582 248 I HA 0.554 4.723 4.170 -0.001 0.000 0.292 248 I C -1.210 174.941 176.117 0.056 0.000 1.066 248 I CA -0.741 60.591 61.300 0.052 0.000 1.053 248 I CB 2.142 40.160 38.000 0.030 0.000 1.241 248 I HN 0.641 nan 8.210 nan 0.000 0.421 249 V N 3.467 123.413 119.914 0.053 0.000 2.823 249 V HA 0.663 4.782 4.120 -0.001 0.000 0.312 249 V C -0.168 175.918 176.094 -0.013 0.000 1.072 249 V CA -0.433 61.902 62.300 0.059 0.000 0.937 249 V CB 1.633 33.541 31.823 0.143 0.000 1.013 249 V HN 0.750 nan 8.190 nan 0.000 0.430 250 T N 5.847 120.387 114.554 -0.023 0.000 2.856 250 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 250 T C 0.078 174.658 174.700 -0.199 0.000 0.980 250 T CA -0.198 61.846 62.100 -0.093 0.000 1.091 250 T CB 0.770 69.607 68.868 -0.052 0.000 0.936 250 T HN 0.714 nan 8.240 nan 0.000 0.503 251 M N 2.603 121.968 119.600 -0.392 0.000 2.288 251 M HA 0.288 4.767 4.480 -0.001 0.000 0.334 251 M C 1.613 177.773 176.300 -0.234 0.000 1.150 251 M CA -0.752 54.117 55.300 -0.717 0.000 1.118 251 M CB 0.929 32.995 32.600 -0.891 0.000 1.501 251 M HN 0.473 nan 8.290 nan 0.000 0.462 252 K N 2.041 122.416 120.400 -0.041 0.000 2.089 252 K HA -0.141 4.178 4.320 -0.001 0.000 0.210 252 K C 0.349 176.965 176.600 0.027 0.000 1.048 252 K CA 1.702 58.030 56.287 0.069 0.000 0.926 252 K CB 0.190 32.784 32.500 0.156 0.000 0.714 252 K HN 0.736 nan 8.250 nan 0.000 0.448 253 R N -0.667 119.828 120.500 -0.007 0.000 2.740 253 R HA 0.358 4.697 4.340 -0.001 0.000 0.273 253 R C -1.112 175.161 176.300 -0.045 0.000 0.998 253 R CA -0.949 55.148 56.100 -0.005 0.000 0.900 253 R CB 0.632 30.945 30.300 0.023 0.000 1.223 253 R HN -0.189 nan 8.270 nan 0.000 0.466 254 N N 0.677 119.357 118.700 -0.033 0.000 2.416 254 N HA 0.197 4.936 4.740 -0.001 0.000 0.246 254 N C -0.682 174.808 175.510 -0.033 0.000 1.260 254 N CA 0.265 53.289 53.050 -0.044 0.000 0.897 254 N CB 1.128 39.599 38.487 -0.026 0.000 1.110 254 N HN 0.660 nan 8.380 nan 0.000 0.439 255 S N -0.400 115.277 115.700 -0.039 0.000 2.597 255 S HA 0.462 4.932 4.470 -0.001 0.000 0.274 255 S C -1.209 173.377 174.600 -0.022 0.000 1.132 255 S CA -0.916 57.271 58.200 -0.022 0.000 0.835 255 S CB 0.720 63.913 63.200 -0.011 0.000 1.092 255 S HN 0.725 nan 8.310 nan 0.000 0.457 256 R N 1.778 122.271 120.500 -0.012 0.000 2.615 256 R HA 0.360 4.699 4.340 -0.001 0.000 0.448 256 R C -0.335 175.962 176.300 -0.004 0.000 1.009 256 R CA -0.678 55.416 56.100 -0.011 0.000 1.111 256 R CB -0.188 30.106 30.300 -0.009 0.000 1.461 256 R HN 0.389 nan 8.270 nan 0.000 0.587 257 N N 1.869 120.568 118.700 -0.000 0.000 2.439 257 N HA 0.038 4.777 4.740 -0.001 0.000 0.249 257 N C 0.703 176.214 175.510 0.001 0.000 1.003 257 N CA -0.244 52.808 53.050 0.005 0.000 0.942 257 N CB 1.508 40.002 38.487 0.012 0.000 1.115 257 N HN 0.172 nan 8.380 nan 0.000 0.505 258 L N 4.376 125.597 121.223 -0.002 0.000 2.021 258 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 258 L C 1.942 178.798 176.870 -0.024 0.000 1.074 258 L CA 1.906 56.738 54.840 -0.013 0.000 0.760 258 L CB -0.298 41.759 42.059 -0.003 0.000 0.889 258 L HN 0.576 nan 8.230 nan 0.000 0.433 259 E N -0.512 119.684 120.200 -0.007 0.000 2.153 259 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 259 E C 2.101 178.698 176.600 -0.005 0.000 0.988 259 E CA 1.319 57.715 56.400 -0.007 0.000 0.811 259 E CB -0.120 29.588 29.700 0.012 0.000 0.746 259 E HN 0.715 nan 8.360 nan 0.000 0.466 260 E N 0.284 120.494 120.200 0.017 0.000 2.216 260 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 260 E C 1.985 178.649 176.600 0.108 0.000 0.988 260 E CA 0.384 56.818 56.400 0.055 0.000 0.834 260 E CB 0.079 29.816 29.700 0.060 0.000 0.772 260 E HN 0.195 nan 8.360 nan 0.000 0.479 261 I N 0.518 121.120 120.570 0.054 0.000 2.584 261 I HA -0.141 4.028 4.170 -0.001 0.000 0.255 261 I C 2.263 178.376 176.117 -0.007 0.000 1.145 261 I CA 0.406 61.749 61.300 0.073 0.000 1.462 261 I CB -0.095 37.901 38.000 -0.007 0.000 1.102 261 I HN -0.002 nan 8.210 nan 0.000 0.433 262 K N 1.025 121.318 120.400 -0.179 0.000 2.059 262 K HA -0.211 4.108 4.320 -0.001 0.000 0.212 262 K C -0.402 175.838 176.600 -0.599 0.000 1.050 262 K CA 1.946 57.905 56.287 -0.547 0.000 0.927 262 K CB -1.428 30.715 32.500 -0.595 0.000 0.714 262 K HN 0.254 nan 8.250 nan 0.000 0.447 263 P HA -0.173 nan 4.420 nan 0.000 0.216 263 P C 0.951 178.166 177.300 -0.142 0.000 1.153 263 P CA 1.396 64.398 63.100 -0.162 0.000 0.858 263 P CB -0.057 31.510 31.700 -0.222 0.000 0.789 264 Y N -1.230 119.031 120.300 -0.065 0.000 2.163 264 Y HA -0.119 4.429 4.550 -0.003 0.000 0.288 264 Y C 2.293 178.176 175.900 -0.028 0.000 1.136 264 Y CA 0.780 58.864 58.100 -0.026 0.000 1.147 264 Y CB -1.357 37.084 38.460 -0.033 0.000 0.987 264 Y HN -0.137 nan 8.280 nan 0.000 0.509 265 L N -0.895 120.361 121.223 0.055 0.000 2.012 265 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 265 L C 1.937 178.859 176.870 0.088 0.000 1.073 265 L CA 1.777 56.618 54.840 0.003 0.000 0.748 265 L CB -0.957 41.023 42.059 -0.131 0.000 0.891 265 L HN 0.064 nan 8.230 nan 0.000 0.431 266 F N 0.176 120.100 119.950 -0.044 0.000 2.134 266 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 266 F C 2.682 178.449 175.800 -0.055 0.000 1.097 266 F CA 1.170 59.073 58.000 -0.162 0.000 1.264 266 F CB -1.115 37.906 39.000 0.034 0.000 1.001 266 F HN 0.102 nan 8.300 nan 0.000 0.479 267 R N 0.037 120.660 120.500 0.205 0.000 2.081 267 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 267 R C 2.410 178.798 176.300 0.147 0.000 1.131 267 R CA 1.288 57.475 56.100 0.146 0.000 0.960 267 R CB -0.749 29.608 30.300 0.093 0.000 0.856 267 R HN 0.250 nan 8.270 nan 0.000 0.436 268 A N 1.076 123.987 122.820 0.151 0.000 1.933 268 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 268 A C 2.119 179.830 177.584 0.211 0.000 1.175 268 A CA 1.213 53.346 52.037 0.159 0.000 0.628 268 A CB -0.432 18.647 19.000 0.133 0.000 0.814 268 A HN 0.191 nan 8.150 nan 0.000 0.444 269 I N -0.561 120.126 120.570 0.194 0.000 2.202 269 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 269 I C 2.495 178.801 176.117 0.314 0.000 1.091 269 I CA 1.127 62.598 61.300 0.285 0.000 1.368 269 I CB -0.343 37.667 38.000 0.017 0.000 1.058 269 I HN 0.281 nan 8.210 nan 0.000 0.410 270 E N 1.048 121.367 120.200 0.198 0.000 2.058 270 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 270 E C 2.031 178.782 176.600 0.250 0.000 0.997 270 E CA 1.475 58.003 56.400 0.214 0.000 0.801 270 E CB -0.312 29.488 29.700 0.168 0.000 0.746 270 E HN 0.587 nan 8.360 nan 0.000 0.450 271 E N 0.513 120.841 120.200 0.213 0.000 2.106 271 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 271 E C 2.238 179.004 176.600 0.277 0.000 0.984 271 E CA 0.850 57.375 56.400 0.209 0.000 0.806 271 E CB -0.075 29.712 29.700 0.145 0.000 0.750 271 E HN 0.040 nan 8.360 nan 0.000 0.458 272 S N 0.519 116.401 115.700 0.303 0.000 2.368 272 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 272 S C 1.772 176.461 174.600 0.147 0.000 1.030 272 S CA 1.039 59.420 58.200 0.302 0.000 0.999 272 S CB -0.346 63.175 63.200 0.536 0.000 0.844 272 S HN 0.315 nan 8.310 nan 0.000 0.459 273 Y N -0.096 120.245 120.300 0.068 0.000 2.274 273 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 273 Y C 2.277 178.193 175.900 0.026 0.000 1.145 273 Y CA 1.478 59.554 58.100 -0.039 0.000 1.203 273 Y CB -0.399 38.038 38.460 -0.038 0.000 0.984 273 Y HN 0.328 nan 8.280 nan 0.000 0.533 274 Y N 1.160 121.530 120.300 0.118 0.000 2.128 274 Y HA -0.284 4.265 4.550 -0.000 0.000 0.284 274 Y C 2.110 178.017 175.900 0.012 0.000 1.154 274 Y CA 1.802 59.939 58.100 0.061 0.000 1.149 274 Y CB -0.311 38.188 38.460 0.065 0.000 0.976 274 Y HN -0.062 nan 8.280 nan 0.000 0.505 275 K N -0.035 120.398 120.400 0.055 0.000 2.148 275 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 275 K C 2.110 178.623 176.600 -0.145 0.000 1.050 275 K CA 1.434 57.693 56.287 -0.047 0.000 0.942 275 K CB -0.318 32.229 32.500 0.079 0.000 0.724 275 K HN 0.377 nan 8.250 nan 0.000 0.446 276 L N 1.014 122.128 121.223 -0.183 0.000 2.042 276 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 276 L C 0.255 176.949 176.870 -0.293 0.000 1.076 276 L CA 0.830 55.490 54.840 -0.301 0.000 0.749 276 L CB -0.743 41.045 42.059 -0.452 0.000 0.893 276 L HN 0.357 nan 8.230 nan 0.000 0.432 277 D N 0.522 120.775 120.400 -0.246 0.000 3.218 277 D HA -0.237 4.402 4.640 -0.001 0.000 0.213 277 D C 0.611 176.796 176.300 -0.191 0.000 1.192 277 D CA 0.614 54.483 54.000 -0.217 0.000 0.940 277 D CB -0.001 40.651 40.800 -0.247 0.000 0.841 277 D HN 0.264 nan 8.370 nan 0.000 0.391 278 K N -0.565 119.741 120.400 -0.157 0.000 3.471 278 K HA -0.245 4.074 4.320 -0.001 0.000 0.289 278 K C 0.553 177.054 176.600 -0.165 0.000 0.879 278 K CA 1.388 57.596 56.287 -0.131 0.000 1.257 278 K CB -1.397 31.037 32.500 -0.110 0.000 1.334 278 K HN 0.624 nan 8.250 nan 0.000 0.491 279 R N 1.351 121.690 120.500 -0.269 0.000 2.442 279 R HA 0.239 4.579 4.340 -0.001 0.000 0.291 279 R C 0.318 176.463 176.300 -0.257 0.000 1.069 279 R CA -0.090 55.793 56.100 -0.362 0.000 1.022 279 R CB 0.394 30.218 30.300 -0.793 0.000 0.976 279 R HN 0.013 nan 8.270 nan 0.000 0.443 280 I N 6.295 126.813 120.570 -0.086 0.000 2.328 280 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 280 I C -2.062 174.165 176.117 0.184 0.000 1.012 280 I CA -2.946 58.361 61.300 0.012 0.000 1.195 280 I CB 1.216 39.239 38.000 0.038 0.000 1.350 280 I HN 0.386 nan 8.210 nan 0.000 0.464 281 P HA 0.312 nan 4.420 nan 0.000 0.282 281 P C -0.201 177.228 177.300 0.215 0.000 1.249 281 P CA -0.482 62.816 63.100 0.329 0.000 0.806 281 P CB 1.833 33.758 31.700 0.376 0.000 0.984 282 K N 0.597 121.105 120.400 0.180 0.000 2.355 282 K HA 0.370 4.690 4.320 -0.001 0.000 0.198 282 K C 0.517 177.246 176.600 0.215 0.000 1.039 282 K CA 0.005 56.388 56.287 0.160 0.000 1.075 282 K CB 0.891 33.453 32.500 0.104 0.000 0.870 282 K HN 0.508 nan 8.250 nan 0.000 0.540 283 A N 1.593 124.534 122.820 0.201 0.000 2.386 283 A HA 0.672 4.991 4.320 -0.001 0.000 0.311 283 A C -1.357 176.353 177.584 0.210 0.000 1.068 283 A CA -0.682 51.455 52.037 0.167 0.000 0.743 283 A CB 1.249 20.298 19.000 0.082 0.000 1.258 283 A HN 0.221 nan 8.150 nan 0.000 0.429 284 I N 1.763 122.385 120.570 0.087 0.000 2.582 284 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 284 I C -1.435 174.532 176.117 -0.250 0.000 1.066 284 I CA -0.435 60.834 61.300 -0.053 0.000 1.053 284 I CB 1.598 39.664 38.000 0.110 0.000 1.241 284 I HN 0.755 nan 8.210 nan 0.000 0.421 285 H N 6.029 124.974 119.070 -0.208 0.000 2.667 285 H HA 0.405 4.961 4.556 -0.001 0.000 0.353 285 H C -1.139 174.098 175.328 -0.152 0.000 1.072 285 H CA -0.604 55.363 56.048 -0.135 0.000 1.214 285 H CB 2.607 32.301 29.762 -0.113 0.000 1.600 285 H HN 0.279 nan 8.280 nan 0.000 0.527 286 V N 4.234 124.155 119.914 0.011 0.000 2.439 286 V HA 0.189 4.308 4.120 -0.001 0.000 0.282 286 V C 0.085 176.188 176.094 0.013 0.000 1.039 286 V CA -0.536 61.760 62.300 -0.007 0.000 0.913 286 V CB 1.590 33.411 31.823 -0.002 0.000 0.983 286 V HN 0.414 nan 8.190 nan 0.000 0.460 287 V N 4.192 124.104 119.914 -0.003 0.000 2.540 287 V HA 0.870 4.989 4.120 -0.001 0.000 0.302 287 V C 0.114 176.201 176.094 -0.012 0.000 1.035 287 V CA -0.483 61.813 62.300 -0.006 0.000 0.873 287 V CB 1.719 33.533 31.823 -0.016 0.000 0.992 287 V HN 0.985 nan 8.190 nan 0.000 0.428 288 A N 4.083 126.894 122.820 -0.014 0.000 2.386 288 A HA 0.883 5.203 4.320 -0.001 0.000 0.311 288 A C -1.109 176.462 177.584 -0.022 0.000 1.068 288 A CA -0.586 51.438 52.037 -0.021 0.000 0.743 288 A CB 1.969 20.956 19.000 -0.022 0.000 1.258 288 A HN 0.640 nan 8.150 nan 0.000 0.429 289 V N 2.828 122.726 119.914 -0.028 0.000 2.357 289 V HA 0.461 4.581 4.120 -0.001 0.000 0.284 289 V C 0.846 176.923 176.094 -0.028 0.000 1.018 289 V CA -0.059 62.226 62.300 -0.025 0.000 0.841 289 V CB 1.348 33.157 31.823 -0.024 0.000 0.991 289 V HN 1.124 nan 8.190 nan 0.000 0.437 290 T N 1.101 115.642 114.554 -0.022 0.000 2.766 290 T HA 0.166 4.515 4.350 -0.001 0.000 0.295 290 T C 1.296 175.985 174.700 -0.019 0.000 1.024 290 T CA 0.134 62.221 62.100 -0.021 0.000 1.018 290 T CB 0.741 69.599 68.868 -0.016 0.000 1.002 290 T HN 0.829 nan 8.240 nan 0.000 0.532 291 E N 0.915 121.105 120.200 -0.018 0.000 2.097 291 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 291 E C 0.975 177.570 176.600 -0.008 0.000 1.000 291 E CA 1.605 57.997 56.400 -0.013 0.000 0.804 291 E CB -0.520 29.174 29.700 -0.011 0.000 0.740 291 E HN 0.836 nan 8.360 nan 0.000 0.454 292 D N 1.404 121.799 120.400 -0.008 0.000 2.323 292 D HA -0.024 4.615 4.640 -0.001 0.000 0.239 292 D C 0.906 177.203 176.300 -0.006 0.000 1.129 292 D CA 0.037 54.034 54.000 -0.005 0.000 0.865 292 D CB -0.227 40.570 40.800 -0.006 0.000 0.913 292 D HN 0.404 nan 8.370 nan 0.000 0.517 293 L N -1.467 119.752 121.223 -0.008 0.000 4.759 293 L HA -0.207 4.132 4.340 -0.001 0.000 0.419 293 L C -0.319 176.545 176.870 -0.010 0.000 1.093 293 L CA 0.556 55.391 54.840 -0.008 0.000 1.037 293 L CB -1.545 40.512 42.059 -0.004 0.000 2.095 293 L HN 0.105 nan 8.230 nan 0.000 0.739 294 D N 0.398 120.791 120.400 -0.012 0.000 2.354 294 D HA 0.613 5.252 4.640 -0.001 0.000 0.247 294 D C 0.347 176.638 176.300 -0.015 0.000 1.138 294 D CA -0.001 53.992 54.000 -0.013 0.000 0.958 294 D CB 1.077 41.870 40.800 -0.012 0.000 1.144 294 D HN 0.108 nan 8.370 nan 0.000 0.458 295 I N 0.983 121.543 120.570 -0.016 0.000 2.406 295 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 295 I C -0.550 175.557 176.117 -0.017 0.000 0.999 295 I CA -0.815 60.474 61.300 -0.018 0.000 1.124 295 I CB 1.737 39.725 38.000 -0.021 0.000 1.289 295 I HN -0.126 nan 8.210 nan 0.000 0.441 296 V N 4.519 124.425 119.914 -0.014 0.000 2.680 296 V HA 0.685 4.804 4.120 -0.001 0.000 0.309 296 V C -0.188 175.904 176.094 -0.004 0.000 1.052 296 V CA -0.471 61.823 62.300 -0.009 0.000 0.908 296 V CB 2.048 33.866 31.823 -0.008 0.000 1.001 296 V HN 0.886 nan 8.190 nan 0.000 0.431 297 S N 4.332 120.036 115.700 0.007 0.000 2.556 297 S HA 0.847 5.316 4.470 -0.001 0.000 0.271 297 S C -1.296 173.339 174.600 0.059 0.000 1.135 297 S CA -1.067 57.152 58.200 0.032 0.000 0.858 297 S CB 2.724 65.939 63.200 0.026 0.000 1.114 297 S HN 0.574 nan 8.310 nan 0.000 0.468 298 R N 0.882 121.426 120.500 0.073 0.000 2.533 298 R HA 0.718 5.057 4.340 -0.001 0.000 0.288 298 R C -0.083 176.212 176.300 -0.009 0.000 1.039 298 R CA -0.346 55.778 56.100 0.039 0.000 0.909 298 R CB 1.666 31.967 30.300 0.002 0.000 1.195 298 R HN 1.031 nan 8.270 nan 0.000 0.438 299 G N 0.852 109.571 108.800 -0.135 0.000 2.816 299 G HA2 0.754 4.713 3.960 -0.001 0.000 0.288 299 G HA3 0.754 4.713 3.960 -0.001 0.000 0.288 299 G C -1.277 173.376 174.900 -0.412 0.000 1.334 299 G CA -0.590 44.156 45.100 -0.591 0.000 0.978 299 G HN 0.361 nan 8.290 nan 0.000 0.493 300 R N -0.691 119.550 120.500 -0.433 0.000 2.584 300 R HA 0.559 4.898 4.340 -0.001 0.000 0.276 300 R C -1.476 174.640 176.300 -0.308 0.000 1.046 300 R CA -0.441 55.453 56.100 -0.344 0.000 0.906 300 R CB 1.969 32.054 30.300 -0.359 0.000 1.215 300 R HN 0.534 nan 8.270 nan 0.000 0.449 301 T N 4.230 118.597 114.554 -0.311 0.000 2.797 301 T HA 0.502 4.852 4.350 -0.001 0.000 0.279 301 T C -0.968 173.557 174.700 -0.291 0.000 0.991 301 T CA -0.196 61.802 62.100 -0.170 0.000 0.979 301 T CB 0.448 69.262 68.868 -0.091 0.000 0.943 301 T HN 0.255 nan 8.240 nan 0.000 0.444 302 F N 3.603 123.470 119.950 -0.139 0.000 2.483 302 F HA 0.415 4.941 4.527 -0.002 0.000 0.329 302 F C -1.263 174.385 175.800 -0.252 0.000 1.064 302 F CA -2.405 55.433 58.000 -0.271 0.000 0.986 302 F CB 1.385 40.054 39.000 -0.551 0.000 1.218 302 F HN 0.346 nan 8.300 nan 0.000 0.484 303 P HA -0.019 nan 4.420 nan 0.000 0.249 303 P C -0.648 176.709 177.300 0.095 0.000 1.241 303 P CA 0.980 64.108 63.100 0.046 0.000 0.781 303 P CB -0.162 31.601 31.700 0.104 0.000 1.088 304 H N -3.223 115.951 119.070 0.173 0.000 2.942 304 H HA 0.541 5.096 4.556 -0.001 0.000 0.316 304 H C -0.296 175.088 175.328 0.092 0.000 1.323 304 H CA -1.003 55.109 56.048 0.107 0.000 1.144 304 H CB 0.567 30.372 29.762 0.072 0.000 1.866 304 H HN -0.150 nan 8.280 nan 0.000 0.545 305 G N 0.316 109.265 108.800 0.249 0.000 2.544 305 G HA2 0.391 4.350 3.960 -0.001 0.000 0.242 305 G HA3 0.391 4.350 3.960 -0.001 0.000 0.242 305 G C -0.210 174.786 174.900 0.160 0.000 1.247 305 G CA -0.649 44.548 45.100 0.162 0.000 0.840 305 G HN 0.492 nan 8.290 nan 0.000 0.578 306 I N 1.831 122.449 120.570 0.080 0.000 2.307 306 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 306 I C 0.938 177.121 176.117 0.111 0.000 1.021 306 I CA -0.434 60.877 61.300 0.019 0.000 1.224 306 I CB 1.264 39.314 38.000 0.083 0.000 1.376 306 I HN 0.550 nan 8.210 nan 0.000 0.470 307 S N 5.372 121.097 115.700 0.043 0.000 2.593 307 S HA 0.152 4.621 4.470 -0.001 0.000 0.269 307 S C 1.093 175.673 174.600 -0.033 0.000 1.334 307 S CA -0.561 57.656 58.200 0.028 0.000 1.015 307 S CB 1.529 64.710 63.200 -0.033 0.000 0.912 307 S HN 0.740 nan 8.310 nan 0.000 0.541 308 K N 0.394 120.649 120.400 -0.241 0.000 2.152 308 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 308 K C 1.655 178.182 176.600 -0.121 0.000 1.048 308 K CA 1.383 57.344 56.287 -0.543 0.000 0.933 308 K CB -0.133 31.963 32.500 -0.674 0.000 0.721 308 K HN 0.648 nan 8.250 nan 0.000 0.447 309 E N -0.014 120.117 120.200 -0.115 0.000 2.106 309 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 309 E C 1.945 178.555 176.600 0.017 0.000 0.984 309 E CA 1.270 57.619 56.400 -0.085 0.000 0.806 309 E CB -0.253 29.376 29.700 -0.119 0.000 0.750 309 E HN 0.314 nan 8.360 nan 0.000 0.458 310 T N 1.019 115.575 114.554 0.003 0.000 2.821 310 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 310 T C 1.879 176.645 174.700 0.111 0.000 1.046 310 T CA 1.170 63.279 62.100 0.015 0.000 1.139 310 T CB -0.101 68.698 68.868 -0.115 0.000 0.871 310 T HN 0.245 nan 8.240 nan 0.000 0.454 311 A N 0.306 123.224 122.820 0.163 0.000 1.902 311 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 311 A C 2.005 179.736 177.584 0.245 0.000 1.181 311 A CA 1.341 53.561 52.037 0.306 0.000 0.623 311 A CB -1.022 18.240 19.000 0.437 0.000 0.818 311 A HN 0.549 nan 8.150 nan 0.000 0.443 312 Y N 1.260 121.594 120.300 0.057 0.000 2.097 312 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 312 Y C 3.270 179.247 175.900 0.129 0.000 1.152 312 Y CA 2.252 60.363 58.100 0.017 0.000 1.136 312 Y CB -0.215 38.091 38.460 -0.257 0.000 0.975 312 Y HN 0.508 nan 8.280 nan 0.000 0.498 313 S N -0.592 115.258 115.700 0.251 0.000 2.368 313 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 313 S C 1.858 176.584 174.600 0.209 0.000 1.029 313 S CA 1.341 59.666 58.200 0.208 0.000 0.988 313 S CB -0.404 62.882 63.200 0.144 0.000 0.838 313 S HN 0.403 nan 8.310 nan 0.000 0.462 314 E N 2.404 122.739 120.200 0.226 0.000 2.106 314 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 314 E C 2.166 178.875 176.600 0.182 0.000 0.984 314 E CA 1.389 57.930 56.400 0.235 0.000 0.806 314 E CB -0.526 29.387 29.700 0.355 0.000 0.750 314 E HN 0.728 nan 8.360 nan 0.000 0.458 315 S N -0.751 115.064 115.700 0.192 0.000 2.383 315 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 315 S C 2.112 176.788 174.600 0.125 0.000 1.030 315 S CA 1.309 59.595 58.200 0.143 0.000 1.002 315 S CB -0.754 62.538 63.200 0.154 0.000 0.829 315 S HN 0.126 nan 8.310 nan 0.000 0.467 316 V N 2.584 122.603 119.914 0.176 0.000 2.343 316 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 316 V C 2.700 178.848 176.094 0.089 0.000 1.051 316 V CA 2.126 64.506 62.300 0.133 0.000 1.036 316 V CB -0.745 31.193 31.823 0.191 0.000 0.654 316 V HN 0.527 nan 8.190 nan 0.000 0.451 317 K N -0.061 120.398 120.400 0.098 0.000 2.057 317 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 317 K C 2.114 178.739 176.600 0.043 0.000 1.049 317 K CA 1.389 57.717 56.287 0.068 0.000 0.931 317 K CB -0.356 32.188 32.500 0.074 0.000 0.714 317 K HN 0.354 nan 8.250 nan 0.000 0.440 318 L N 0.704 121.953 121.223 0.042 0.000 2.056 318 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 318 L C 2.453 179.331 176.870 0.014 0.000 1.078 318 L CA 0.489 55.339 54.840 0.016 0.000 0.749 318 L CB -0.441 41.622 42.059 0.007 0.000 0.901 318 L HN 0.170 nan 8.230 nan 0.000 0.433 319 L N -0.383 120.852 121.223 0.020 0.000 2.046 319 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 319 L C 2.495 179.369 176.870 0.007 0.000 1.077 319 L CA 1.723 56.567 54.840 0.007 0.000 0.747 319 L CB -0.661 41.398 42.059 -0.001 0.000 0.896 319 L HN 0.237 nan 8.230 nan 0.000 0.432 320 Q N -0.424 119.385 119.800 0.016 0.000 2.096 320 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 320 Q C 2.309 178.315 176.000 0.010 0.000 0.982 320 Q CA 2.017 57.829 55.803 0.015 0.000 0.850 320 Q CB -0.149 28.603 28.738 0.024 0.000 0.901 320 Q HN 0.548 nan 8.270 nan 0.000 0.422 321 K N 0.682 121.087 120.400 0.009 0.000 2.063 321 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 321 K C 1.967 178.567 176.600 0.001 0.000 1.048 321 K CA 1.097 57.386 56.287 0.003 0.000 0.928 321 K CB -0.085 32.415 32.500 -0.001 0.000 0.713 321 K HN 0.163 nan 8.250 nan 0.000 0.442 322 I N 0.881 121.451 120.570 0.001 0.000 2.226 322 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 322 I C 2.000 178.115 176.117 -0.003 0.000 1.100 322 I CA 0.685 61.984 61.300 -0.002 0.000 1.374 322 I CB -0.173 37.825 38.000 -0.003 0.000 1.057 322 I HN 0.188 nan 8.210 nan 0.000 0.413 323 L N 0.436 121.657 121.223 -0.002 0.000 2.093 323 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 323 L C 2.352 179.222 176.870 -0.001 0.000 1.085 323 L CA 1.745 56.583 54.840 -0.003 0.000 0.755 323 L CB -1.083 40.975 42.059 -0.002 0.000 0.904 323 L HN 0.277 nan 8.230 nan 0.000 0.435 324 E N -0.804 119.397 120.200 0.001 0.000 2.274 324 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 324 E C 1.566 178.166 176.600 0.000 0.000 0.996 324 E CA 0.770 57.171 56.400 0.002 0.000 0.840 324 E CB 0.149 29.851 29.700 0.004 0.000 0.772 324 E HN 0.581 nan 8.360 nan 0.000 0.491 325 E N -0.006 120.193 120.200 -0.001 0.000 2.447 325 E HA 0.051 4.401 4.350 -0.001 0.000 0.204 325 E C 0.156 176.754 176.600 -0.003 0.000 0.977 325 E CA 0.004 56.402 56.400 -0.002 0.000 0.950 325 E CB 0.679 30.377 29.700 -0.003 0.000 0.975 325 E HN 0.012 nan 8.360 nan 0.000 0.496 326 D N -0.352 120.046 120.400 -0.004 0.000 2.362 326 D HA 0.173 4.812 4.640 -0.001 0.000 0.247 326 D C 0.245 176.542 176.300 -0.005 0.000 1.050 326 D CA 0.200 54.197 54.000 -0.005 0.000 0.839 326 D CB 1.697 42.493 40.800 -0.006 0.000 1.283 326 D HN 0.083 nan 8.370 nan 0.000 0.477 327 E N 3.340 123.537 120.200 -0.005 0.000 2.385 327 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 327 E C 0.991 177.587 176.600 -0.006 0.000 1.013 327 E CA 0.229 56.626 56.400 -0.005 0.000 0.866 327 E CB 0.041 29.739 29.700 -0.004 0.000 0.832 327 E HN 0.417 nan 8.360 nan 0.000 0.500 328 R N 0.456 120.951 120.500 -0.008 0.000 2.707 328 R HA 0.360 4.699 4.340 -0.001 0.000 0.270 328 R C 0.117 176.410 176.300 -0.012 0.000 1.083 328 R CA -0.310 55.784 56.100 -0.009 0.000 1.182 328 R CB 0.652 30.946 30.300 -0.010 0.000 1.084 328 R HN 0.135 nan 8.270 nan 0.000 0.528 329 K N 1.220 121.612 120.400 -0.013 0.000 2.126 329 K HA 0.277 4.596 4.320 -0.001 0.000 0.257 329 K C -0.039 176.546 176.600 -0.025 0.000 1.007 329 K CA -0.256 56.021 56.287 -0.017 0.000 0.928 329 K CB 0.755 33.245 32.500 -0.016 0.000 1.013 329 K HN 0.353 nan 8.250 nan 0.000 0.473 330 I N 1.836 122.385 120.570 -0.035 0.000 2.392 330 I HA 0.219 4.388 4.170 -0.001 0.000 0.295 330 I C 1.398 177.474 176.117 -0.068 0.000 0.985 330 I CA -0.254 61.017 61.300 -0.048 0.000 1.221 330 I CB 1.663 39.632 38.000 -0.052 0.000 1.366 330 I HN 0.663 nan 8.210 nan 0.000 0.467 331 R N 4.830 125.290 120.500 -0.067 0.000 2.121 331 R HA 0.297 4.636 4.340 -0.001 0.000 0.206 331 R C 0.232 176.462 176.300 -0.117 0.000 1.094 331 R CA 0.313 56.366 56.100 -0.079 0.000 1.055 331 R CB 0.574 30.846 30.300 -0.047 0.000 0.964 331 R HN 0.565 nan 8.270 nan 0.000 0.473 332 R N -0.025 120.418 120.500 -0.094 0.000 2.807 332 R HA 0.458 4.797 4.340 -0.001 0.000 0.276 332 R C -1.478 174.775 176.300 -0.079 0.000 0.979 332 R CA -0.892 55.150 56.100 -0.096 0.000 0.928 332 R CB 2.233 32.501 30.300 -0.054 0.000 1.191 332 R HN 0.029 nan 8.270 nan 0.000 0.471 333 I N 0.109 120.638 120.570 -0.069 0.000 2.656 333 I HA 0.715 4.884 4.170 -0.001 0.000 0.292 333 I C -0.825 175.296 176.117 0.007 0.000 1.144 333 I CA -0.048 61.231 61.300 -0.034 0.000 1.038 333 I CB 2.358 40.333 38.000 -0.041 0.000 1.244 333 I HN 0.771 nan 8.210 nan 0.000 0.420 334 G N 4.483 113.288 108.800 0.009 0.000 2.554 334 G HA2 0.632 4.591 3.960 -0.001 0.000 0.306 334 G HA3 0.632 4.591 3.960 -0.001 0.000 0.306 334 G C -2.211 172.689 174.900 0.001 0.000 1.320 334 G CA -0.240 44.876 45.100 0.026 0.000 0.800 334 G HN 0.816 nan 8.290 nan 0.000 0.481 335 V N -0.797 119.111 119.914 -0.010 0.000 3.078 335 V HA 0.955 5.074 4.120 -0.001 0.000 0.311 335 V C -1.142 174.856 176.094 -0.160 0.000 1.138 335 V CA -1.026 61.202 62.300 -0.121 0.000 1.007 335 V CB 2.287 34.002 31.823 -0.180 0.000 1.045 335 V HN 1.045 nan 8.190 nan 0.000 0.432 336 R N 2.885 123.206 120.500 -0.299 0.000 2.533 336 R HA 0.627 4.966 4.340 -0.001 0.000 0.288 336 R C -2.155 173.946 176.300 -0.331 0.000 1.039 336 R CA -0.341 55.646 56.100 -0.188 0.000 0.909 336 R CB 1.578 31.832 30.300 -0.076 0.000 1.195 336 R HN 0.580 nan 8.270 nan 0.000 0.438 337 F N 2.178 122.200 119.950 0.120 0.000 2.450 337 F HA 0.631 5.157 4.527 -0.002 0.000 0.332 337 F C 0.545 176.346 175.800 0.000 0.000 1.093 337 F CA -0.052 58.018 58.000 0.117 0.000 1.003 337 F CB 2.233 41.315 39.000 0.138 0.000 1.151 337 F HN 0.698 nan 8.300 nan 0.000 0.474 338 S N 0.040 115.759 115.700 0.031 0.000 2.790 338 S HA 0.545 5.014 4.470 -0.001 0.000 0.292 338 S C -1.084 173.263 174.600 -0.423 0.000 1.197 338 S CA -1.335 56.608 58.200 -0.429 0.000 0.851 338 S CB 1.357 64.424 63.200 -0.222 0.000 1.217 338 S HN 0.592 nan 8.310 nan 0.000 0.526 339 K N 0.514 120.640 120.400 -0.457 0.000 3.653 339 K HA -0.136 4.184 4.320 -0.001 0.000 0.275 339 K C -1.197 175.342 176.600 -0.103 0.000 0.962 339 K CA 0.311 56.473 56.287 -0.210 0.000 0.773 339 K CB -1.920 30.546 32.500 -0.057 0.000 1.463 339 K HN 0.403 nan 8.250 nan 0.000 0.450 340 F N 0.910 120.891 119.950 0.052 0.000 2.506 340 F HA 0.195 4.721 4.527 -0.002 0.000 0.351 340 F C 1.849 177.667 175.800 0.030 0.000 1.136 340 F CA -0.829 57.191 58.000 0.034 0.000 1.298 340 F CB 0.203 39.214 39.000 0.018 0.000 1.145 340 F HN 0.065 nan 8.300 nan 0.000 0.593 341 I N 0.000 120.709 120.570 0.232 0.000 2.984 341 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.381 61.300 0.135 0.000 1.566 341 I CB 0.000 38.061 38.000 0.101 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494