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 1s9f_1_A 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 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 I N 4.925 125.537 120.570 0.070 0.000 2.418 2 I HA 0.573 4.721 4.170 -0.038 0.000 0.287 2 I C -0.933 175.287 176.117 0.172 0.000 1.008 2 I CA -0.999 60.382 61.300 0.135 0.000 1.104 2 I CB 2.020 40.065 38.000 0.075 0.000 1.264 2 I HN 0.362 nan 8.210 nan 0.000 0.438 3 V N 7.117 127.167 119.914 0.227 0.000 2.459 3 V HA 0.444 4.542 4.120 -0.038 0.000 0.295 3 V C -0.339 175.905 176.094 0.249 0.000 1.029 3 V CA -0.642 61.799 62.300 0.234 0.000 0.874 3 V CB 2.351 34.328 31.823 0.257 0.000 0.985 3 V HN 0.509 nan 8.190 nan 0.000 0.438 4 L N 5.302 126.663 121.223 0.231 0.000 2.319 4 L HA 0.617 4.934 4.340 -0.038 0.000 0.281 4 L C -1.281 175.717 176.870 0.214 0.000 1.005 4 L CA -0.481 54.472 54.840 0.188 0.000 0.828 4 L CB 1.199 43.324 42.059 0.110 0.000 1.227 4 L HN 0.644 nan 8.230 nan 0.000 0.415 5 F N 5.772 125.725 119.950 0.006 0.000 2.420 5 F HA 0.623 5.128 4.527 -0.037 0.000 0.342 5 F C -0.890 174.818 175.800 -0.154 0.000 1.113 5 F CA -0.541 57.369 58.000 -0.150 0.000 1.059 5 F CB 1.516 40.401 39.000 -0.191 0.000 1.128 5 F HN 0.086 nan 8.300 nan 0.000 0.475 6 V N 5.522 124.956 119.914 -0.800 0.000 2.495 6 V HA 0.346 4.444 4.120 -0.038 0.000 0.298 6 V C -1.088 174.379 176.094 -1.045 0.000 1.031 6 V CA -0.692 61.222 62.300 -0.644 0.000 0.871 6 V CB 1.596 33.250 31.823 -0.281 0.000 0.988 6 V HN 0.697 nan 8.190 nan 0.000 0.432 7 D N 4.399 124.387 120.400 -0.686 0.000 2.476 7 D HA 0.317 4.934 4.640 -0.038 0.000 0.251 7 D C -0.688 175.511 176.300 -0.169 0.000 1.291 7 D CA -0.449 53.189 54.000 -0.604 0.000 0.939 7 D CB 1.014 41.539 40.800 -0.458 0.000 1.221 7 D HN 0.135 nan 8.370 nan 0.000 0.567 8 F N 1.706 121.461 119.950 -0.324 0.000 2.572 8 F HA 0.139 4.639 4.527 -0.044 0.000 0.370 8 F C 1.296 177.037 175.800 -0.098 0.000 1.103 8 F CA -0.489 57.366 58.000 -0.241 0.000 1.286 8 F CB 0.079 38.818 39.000 -0.435 0.000 1.105 8 F HN 0.173 nan 8.300 nan 0.000 0.583 9 D N 3.171 123.652 120.400 0.135 0.000 2.390 9 D HA 0.026 4.643 4.640 -0.038 0.000 0.249 9 D C 0.463 176.783 176.300 0.033 0.000 1.144 9 D CA -0.018 54.089 54.000 0.177 0.000 0.880 9 D CB 0.161 41.096 40.800 0.226 0.000 1.182 9 D HN 0.643 nan 8.370 nan 0.000 0.451 10 Y N 0.173 120.605 120.300 0.219 0.000 2.933 10 Y HA -0.367 4.163 4.550 -0.034 0.000 0.217 10 Y C 0.840 176.800 175.900 0.100 0.000 1.119 10 Y CA -0.428 57.736 58.100 0.105 0.000 0.949 10 Y CB -2.316 36.210 38.460 0.109 0.000 1.159 10 Y HN 0.284 nan 8.280 nan 0.000 0.511 11 F N 1.382 121.232 119.950 -0.167 0.000 2.039 11 F HA -0.377 4.123 4.527 -0.046 0.000 0.296 11 F C 2.181 177.902 175.800 -0.132 0.000 1.119 11 F CA 2.273 60.180 58.000 -0.154 0.000 1.211 11 F CB -0.874 38.105 39.000 -0.036 0.000 0.956 11 F HN 0.376 nan 8.300 nan 0.000 0.496 12 Y N 0.139 120.108 120.300 -0.551 0.000 2.128 12 Y HA -0.139 4.389 4.550 -0.037 0.000 0.284 12 Y C 2.686 178.204 175.900 -0.637 0.000 1.154 12 Y CA 0.821 58.286 58.100 -1.059 0.000 1.149 12 Y CB -1.890 36.022 38.460 -0.914 0.000 0.976 12 Y HN 0.179 nan 8.280 nan 0.000 0.505 13 A N -0.272 122.493 122.820 -0.093 0.000 1.933 13 A HA -0.244 4.053 4.320 -0.038 0.000 0.218 13 A C 2.305 179.913 177.584 0.040 0.000 1.175 13 A CA 1.738 53.807 52.037 0.053 0.000 0.628 13 A CB -0.818 18.318 19.000 0.226 0.000 0.814 13 A HN 0.529 nan 8.150 nan 0.000 0.444 14 Q N -0.387 119.313 119.800 -0.167 0.000 2.079 14 Q HA -0.116 4.201 4.340 -0.038 0.000 0.200 14 Q C 2.009 177.897 176.000 -0.187 0.000 0.974 14 Q CA 1.690 57.305 55.803 -0.313 0.000 0.840 14 Q CB -0.167 28.089 28.738 -0.804 0.000 0.898 14 Q HN 0.444 nan 8.270 nan 0.000 0.430 15 V N 1.422 121.161 119.914 -0.292 0.000 2.407 15 V HA -0.233 3.865 4.120 -0.038 0.000 0.248 15 V C 2.139 178.201 176.094 -0.052 0.000 1.055 15 V CA 1.776 63.953 62.300 -0.205 0.000 1.049 15 V CB -0.427 31.206 31.823 -0.315 0.000 0.662 15 V HN 0.360 nan 8.190 nan 0.000 0.455 16 E N -0.033 120.153 120.200 -0.023 0.000 2.150 16 E HA -0.197 4.130 4.350 -0.038 0.000 0.193 16 E C 2.173 178.795 176.600 0.037 0.000 0.985 16 E CA 1.043 57.471 56.400 0.046 0.000 0.814 16 E CB -0.136 29.607 29.700 0.072 0.000 0.752 16 E HN 0.720 nan 8.360 nan 0.000 0.466 17 E N 0.457 120.679 120.200 0.038 0.000 2.106 17 E HA -0.095 4.232 4.350 -0.038 0.000 0.192 17 E C 2.231 178.850 176.600 0.033 0.000 0.984 17 E CA 0.825 57.257 56.400 0.054 0.000 0.806 17 E CB 0.066 29.827 29.700 0.101 0.000 0.750 17 E HN 0.024 nan 8.360 nan 0.000 0.458 18 V N 1.673 121.595 119.914 0.012 0.000 2.427 18 V HA -0.210 3.888 4.120 -0.038 0.000 0.248 18 V C 2.193 178.293 176.094 0.010 0.000 1.051 18 V CA 1.292 63.595 62.300 0.006 0.000 1.048 18 V CB -0.317 31.499 31.823 -0.012 0.000 0.666 18 V HN 0.299 nan 8.190 nan 0.000 0.456 19 L N -0.008 121.223 121.223 0.013 0.000 2.313 19 L HA 0.052 4.370 4.340 -0.038 0.000 0.214 19 L C 0.936 177.817 176.870 0.018 0.000 1.119 19 L CA 0.912 55.762 54.840 0.016 0.000 0.809 19 L CB -0.216 41.856 42.059 0.021 0.000 0.933 19 L HN 0.427 nan 8.230 nan 0.000 0.449 20 N N -0.656 118.058 118.700 0.023 0.000 2.725 20 N HA 0.186 4.903 4.740 -0.038 0.000 0.248 20 N C -2.156 173.370 175.510 0.026 0.000 1.402 20 N CA -1.547 51.517 53.050 0.023 0.000 0.766 20 N CB 1.080 39.584 38.487 0.027 0.000 1.223 20 N HN -0.252 nan 8.380 nan 0.000 0.515 21 P HA -0.151 nan 4.420 nan 0.000 0.222 21 P C 1.155 178.471 177.300 0.026 0.000 1.142 21 P CA 1.175 64.291 63.100 0.026 0.000 0.788 21 P CB 0.211 31.924 31.700 0.021 0.000 0.767 22 S N -1.375 114.339 115.700 0.023 0.000 2.507 22 S HA -0.070 4.378 4.470 -0.038 0.000 0.235 22 S C 1.648 176.262 174.600 0.023 0.000 0.988 22 S CA 0.760 58.972 58.200 0.021 0.000 0.944 22 S CB -1.333 61.877 63.200 0.018 0.000 0.762 22 S HN 0.146 nan 8.310 nan 0.000 0.526 23 L N 0.106 121.346 121.223 0.028 0.000 2.418 23 L HA 0.188 4.505 4.340 -0.038 0.000 0.218 23 L C 0.839 177.730 176.870 0.035 0.000 1.125 23 L CA 0.204 55.062 54.840 0.030 0.000 0.835 23 L CB -0.338 41.742 42.059 0.035 0.000 0.953 23 L HN 0.165 nan 8.230 nan 0.000 0.454 24 K N 0.600 121.024 120.400 0.041 0.000 2.489 24 K HA 0.169 4.466 4.320 -0.038 0.000 0.278 24 K C 1.156 177.777 176.600 0.034 0.000 1.000 24 K CA 0.745 57.060 56.287 0.047 0.000 1.012 24 K CB 0.342 32.870 32.500 0.047 0.000 0.903 24 K HN 0.225 nan 8.250 nan 0.000 0.485 25 G N 2.138 110.957 108.800 0.032 0.000 2.299 25 G HA2 -0.283 3.654 3.960 -0.038 0.000 0.237 25 G HA3 -0.283 3.654 3.960 -0.038 0.000 0.237 25 G C -0.114 174.802 174.900 0.026 0.000 1.027 25 G CA -0.061 45.054 45.100 0.026 0.000 0.619 25 G HN 0.526 nan 8.290 nan 0.000 0.513 26 K N 2.009 122.421 120.400 0.021 0.000 2.087 26 K HA 0.517 4.815 4.320 -0.038 0.000 0.255 26 K C -2.532 174.068 176.600 0.001 0.000 0.988 26 K CA -1.707 54.587 56.287 0.011 0.000 0.915 26 K CB 1.621 34.120 32.500 -0.002 0.000 1.043 26 K HN 0.104 nan 8.250 nan 0.000 0.457 27 P HA 0.095 nan 4.420 nan 0.000 0.281 27 P C -0.828 176.415 177.300 -0.095 0.000 1.252 27 P CA -0.245 62.836 63.100 -0.032 0.000 0.778 27 P CB 0.882 32.563 31.700 -0.032 0.000 0.895 28 V N 4.657 124.520 119.914 -0.085 0.000 2.540 28 V HA 0.329 4.427 4.120 -0.038 0.000 0.302 28 V C 0.099 176.121 176.094 -0.120 0.000 1.035 28 V CA -0.699 61.543 62.300 -0.096 0.000 0.873 28 V CB 2.343 34.163 31.823 -0.005 0.000 0.992 28 V HN 0.267 nan 8.190 nan 0.000 0.428 29 V N 5.281 125.076 119.914 -0.199 0.000 2.443 29 V HA 0.405 4.503 4.120 -0.038 0.000 0.293 29 V C -0.215 175.871 176.094 -0.013 0.000 1.021 29 V CA -0.676 61.539 62.300 -0.142 0.000 0.848 29 V CB 1.908 33.561 31.823 -0.283 0.000 0.998 29 V HN 0.592 nan 8.190 nan 0.000 0.424 30 V N 4.334 124.275 119.914 0.045 0.000 2.406 30 V HA 0.320 4.417 4.120 -0.038 0.000 0.272 30 V C 0.181 176.326 176.094 0.084 0.000 1.043 30 V CA -0.121 62.243 62.300 0.108 0.000 0.915 30 V CB 1.009 32.917 31.823 0.143 0.000 0.988 30 V HN 1.016 nan 8.190 nan 0.000 0.466 31 C N 4.525 123.855 119.300 0.051 0.000 2.454 31 C HA 0.682 5.119 4.460 -0.038 0.000 0.336 31 C C 0.204 175.097 174.990 -0.162 0.000 1.189 31 C CA -0.891 58.029 59.018 -0.164 0.000 1.877 31 C CB 1.561 28.956 27.740 -0.576 0.000 2.348 31 C HN 0.582 nan 8.230 nan 0.000 0.508 32 V N 2.410 122.193 119.914 -0.219 0.000 2.277 32 V HA 0.281 4.379 4.120 -0.038 0.000 0.269 32 V C -0.647 175.329 176.094 -0.198 0.000 1.036 32 V CA -0.056 62.188 62.300 -0.093 0.000 0.821 32 V CB -0.388 31.423 31.823 -0.020 0.000 1.052 32 V HN 0.673 nan 8.190 nan 0.000 0.462 33 F N 3.106 123.054 119.950 -0.004 0.000 2.445 33 F HA 0.217 4.720 4.527 -0.040 0.000 0.359 33 F C 1.787 177.553 175.800 -0.057 0.000 1.101 33 F CA 0.128 58.099 58.000 -0.048 0.000 1.177 33 F CB 1.645 40.621 39.000 -0.039 0.000 1.110 33 F HN 0.587 nan 8.300 nan 0.000 0.522 34 S N 1.639 117.361 115.700 0.036 0.000 2.414 34 S HA 0.174 4.621 4.470 -0.038 0.000 0.227 34 S C 1.829 176.433 174.600 0.007 0.000 1.022 34 S CA 0.523 58.719 58.200 -0.005 0.000 0.958 34 S CB -0.220 62.936 63.200 -0.074 0.000 0.797 34 S HN 1.190 nan 8.310 nan 0.000 0.493 35 G N 1.577 110.372 108.800 -0.008 0.000 2.195 35 G HA2 -0.286 3.652 3.960 -0.038 0.000 0.246 35 G HA3 -0.286 3.652 3.960 -0.038 0.000 0.246 35 G C 0.968 175.864 174.900 -0.007 0.000 0.984 35 G CA 0.267 45.369 45.100 0.003 0.000 0.633 35 G HN 0.499 nan 8.290 nan 0.000 0.525 36 R N -0.532 119.935 120.500 -0.055 0.000 2.152 36 R HA 0.283 4.601 4.340 -0.038 0.000 0.232 36 R C 1.057 177.464 176.300 0.179 0.000 1.117 36 R CA 1.719 57.843 56.100 0.041 0.000 0.981 36 R CB -0.200 30.136 30.300 0.060 0.000 0.870 36 R HN 0.969 nan 8.270 nan 0.000 0.451 37 F N -2.993 116.982 119.950 0.042 0.000 2.900 37 F HA 0.253 4.759 4.527 -0.036 0.000 0.321 37 F C -1.352 174.476 175.800 0.046 0.000 1.160 37 F CA -1.948 56.071 58.000 0.033 0.000 0.890 37 F CB 0.759 39.772 39.000 0.022 0.000 1.334 37 F HN -0.357 nan 8.300 nan 0.000 0.459 38 E N 1.708 122.125 120.200 0.362 0.000 2.606 38 E HA 0.144 4.471 4.350 -0.038 0.000 0.248 38 E C -0.187 176.528 176.600 0.190 0.000 1.005 38 E CA 1.504 58.031 56.400 0.212 0.000 0.946 38 E CB -0.492 29.322 29.700 0.190 0.000 0.928 38 E HN 0.641 nan 8.360 nan 0.000 0.494 39 D N 1.992 122.447 120.400 0.092 0.000 3.076 39 D HA -0.188 4.429 4.640 -0.038 0.000 0.218 39 D C -0.716 175.504 176.300 -0.132 0.000 1.156 39 D CA 1.265 55.341 54.000 0.126 0.000 0.921 39 D CB -1.765 39.100 40.800 0.108 0.000 1.113 39 D HN 0.503 nan 8.370 nan 0.000 0.418 40 S N -0.479 114.889 115.700 -0.552 0.000 2.564 40 S HA 0.606 5.053 4.470 -0.038 0.000 0.278 40 S C 0.809 175.197 174.600 -0.353 0.000 1.333 40 S CA 0.586 58.258 58.200 -0.881 0.000 1.048 40 S CB 2.419 64.703 63.200 -1.526 0.000 0.900 40 S HN 0.909 nan 8.310 nan 0.000 0.505 41 G N 0.706 109.348 108.800 -0.264 0.000 2.346 41 G HA2 0.543 4.480 3.960 -0.038 0.000 0.294 41 G HA3 0.543 4.480 3.960 -0.038 0.000 0.294 41 G C -0.942 173.854 174.900 -0.173 0.000 1.294 41 G CA -0.365 44.613 45.100 -0.204 0.000 0.962 41 G HN 1.626 nan 8.290 nan 0.000 0.508 42 A N -1.393 121.330 122.820 -0.161 0.000 2.479 42 A HA 0.893 5.191 4.320 -0.038 0.000 0.296 42 A C -0.424 177.092 177.584 -0.114 0.000 1.121 42 A CA -0.363 51.609 52.037 -0.107 0.000 0.743 42 A CB 1.793 20.760 19.000 -0.055 0.000 1.323 42 A HN 1.806 nan 8.150 nan 0.000 0.415 43 V N 1.493 121.371 119.914 -0.059 0.000 2.461 43 V HA 0.415 4.512 4.120 -0.038 0.000 0.275 43 V C 1.320 177.414 176.094 -0.001 0.000 1.047 43 V CA 0.609 62.893 62.300 -0.027 0.000 0.955 43 V CB 0.751 32.575 31.823 0.002 0.000 0.988 43 V HN 1.169 nan 8.190 nan 0.000 0.471 44 A N 4.114 126.956 122.820 0.036 0.000 1.903 44 A HA 0.267 4.565 4.320 -0.038 0.000 0.213 44 A C 1.081 178.677 177.584 0.020 0.000 1.185 44 A CA 1.419 53.506 52.037 0.082 0.000 0.628 44 A CB 0.220 19.363 19.000 0.240 0.000 0.830 44 A HN 0.775 nan 8.150 nan 0.000 0.446 45 T N -3.322 111.244 114.554 0.021 0.000 2.733 45 T HA 0.547 4.875 4.350 -0.038 0.000 0.312 45 T C -1.855 172.838 174.700 -0.012 0.000 1.590 45 T CA 0.163 62.245 62.100 -0.030 0.000 1.005 45 T CB 1.152 69.966 68.868 -0.090 0.000 1.528 45 T HN 1.259 nan 8.240 nan 0.000 0.496 46 A N 2.310 125.104 122.820 -0.043 0.000 2.539 46 A HA 0.788 5.086 4.320 -0.038 0.000 0.296 46 A C -0.369 177.166 177.584 -0.083 0.000 1.073 46 A CA -0.836 51.169 52.037 -0.052 0.000 0.700 46 A CB 1.323 20.278 19.000 -0.075 0.000 1.296 46 A HN 1.038 nan 8.150 nan 0.000 0.405 47 N N -0.183 118.471 118.700 -0.076 0.000 2.294 47 N HA 0.126 4.843 4.740 -0.038 0.000 0.248 47 N C 0.233 175.547 175.510 -0.327 0.000 1.300 47 N CA 0.171 53.063 53.050 -0.264 0.000 0.925 47 N CB -0.161 38.184 38.487 -0.236 0.000 1.188 47 N HN 0.560 nan 8.380 nan 0.000 0.512 48 Y N -1.070 118.943 120.300 -0.477 0.000 2.421 48 Y HA -0.046 4.481 4.550 -0.039 0.000 0.292 48 Y C 1.869 177.672 175.900 -0.161 0.000 1.136 48 Y CA 1.079 59.017 58.100 -0.269 0.000 1.255 48 Y CB -0.181 38.113 38.460 -0.277 0.000 0.991 48 Y HN 0.615 nan 8.280 nan 0.000 0.552 49 E N -0.161 120.030 120.200 -0.014 0.000 2.106 49 E HA -0.170 4.158 4.350 -0.038 0.000 0.192 49 E C 2.338 179.018 176.600 0.132 0.000 0.984 49 E CA 1.232 57.658 56.400 0.044 0.000 0.806 49 E CB -0.306 29.427 29.700 0.055 0.000 0.750 49 E HN 0.417 nan 8.360 nan 0.000 0.458 50 A N 0.839 123.704 122.820 0.076 0.000 1.968 50 A HA -0.092 4.206 4.320 -0.038 0.000 0.217 50 A C 1.937 179.587 177.584 0.110 0.000 1.169 50 A CA 0.929 53.047 52.037 0.136 0.000 0.638 50 A CB -0.198 18.799 19.000 -0.004 0.000 0.812 50 A HN 0.048 nan 8.150 nan 0.000 0.446 51 R N 0.022 120.501 120.500 -0.036 0.000 2.148 51 R HA -0.056 4.262 4.340 -0.038 0.000 0.227 51 R C 1.799 178.055 176.300 -0.072 0.000 1.103 51 R CA 1.271 57.319 56.100 -0.086 0.000 0.983 51 R CB -0.216 29.943 30.300 -0.235 0.000 0.874 51 R HN 0.482 nan 8.270 nan 0.000 0.451 52 K N -0.116 120.210 120.400 -0.123 0.000 2.209 52 K HA -0.110 4.188 4.320 -0.038 0.000 0.204 52 K C 0.968 177.329 176.600 -0.397 0.000 1.048 52 K CA 1.133 57.243 56.287 -0.295 0.000 0.940 52 K CB 0.011 32.231 32.500 -0.466 0.000 0.729 52 K HN 0.139 nan 8.250 nan 0.000 0.451 53 F N -0.413 119.525 119.950 -0.020 0.000 2.727 53 F HA 0.198 4.702 4.527 -0.038 0.000 0.302 53 F C 1.415 177.209 175.800 -0.010 0.000 1.097 53 F CA 0.312 58.305 58.000 -0.011 0.000 1.330 53 F CB 0.772 39.768 39.000 -0.006 0.000 1.084 53 F HN 0.148 nan 8.300 nan 0.000 0.578 54 G N 0.023 108.878 108.800 0.093 0.000 2.175 54 G HA2 -0.244 3.693 3.960 -0.038 0.000 0.244 54 G HA3 -0.244 3.693 3.960 -0.038 0.000 0.244 54 G C 0.004 174.934 174.900 0.050 0.000 0.982 54 G CA -0.046 45.087 45.100 0.055 0.000 0.641 54 G HN 0.091 nan 8.290 nan 0.000 0.527 55 V N 2.386 122.340 119.914 0.066 0.000 2.427 55 V HA 0.527 4.625 4.120 -0.038 0.000 0.268 55 V C 0.635 176.724 176.094 -0.009 0.000 1.046 55 V CA 0.897 63.222 62.300 0.042 0.000 0.970 55 V CB 0.831 32.688 31.823 0.056 0.000 1.001 55 V HN 0.697 nan 8.190 nan 0.000 0.476 56 K N 4.130 124.521 120.400 -0.014 0.000 2.480 56 K HA 0.897 5.195 4.320 -0.038 0.000 0.258 56 K C -0.429 176.153 176.600 -0.031 0.000 0.990 56 K CA -0.899 55.363 56.287 -0.042 0.000 0.857 56 K CB 1.974 34.447 32.500 -0.044 0.000 1.384 56 K HN 0.526 nan 8.250 nan 0.000 0.446 57 A N 0.317 123.111 122.820 -0.043 0.000 2.561 57 A HA 0.403 4.701 4.320 -0.038 0.000 0.234 57 A C 1.266 178.838 177.584 -0.020 0.000 1.055 57 A CA 1.164 53.182 52.037 -0.031 0.000 0.756 57 A CB -1.163 17.812 19.000 -0.042 0.000 0.986 57 A HN 1.424 nan 8.150 nan 0.000 0.505 58 G N 0.970 109.762 108.800 -0.014 0.000 2.279 58 G HA2 -0.226 3.712 3.960 -0.038 0.000 0.223 58 G HA3 -0.226 3.712 3.960 -0.038 0.000 0.223 58 G C 0.456 175.350 174.900 -0.010 0.000 1.015 58 G CA 0.228 45.321 45.100 -0.011 0.000 0.621 58 G HN 1.969 nan 8.290 nan 0.000 0.506 59 I N 0.296 120.862 120.570 -0.007 0.000 2.638 59 I HA 0.637 4.784 4.170 -0.038 0.000 0.286 59 I C -2.130 173.981 176.117 -0.009 0.000 1.088 59 I CA -2.225 59.074 61.300 -0.002 0.000 1.397 59 I CB 0.752 38.758 38.000 0.009 0.000 1.414 59 I HN -0.078 nan 8.210 nan 0.000 0.566 60 P HA 0.141 nan 4.420 nan 0.000 0.267 60 P C 0.640 177.923 177.300 -0.028 0.000 1.200 60 P CA 0.098 63.188 63.100 -0.017 0.000 0.772 60 P CB 0.643 32.350 31.700 0.012 0.000 0.855 61 I N 2.119 122.642 120.570 -0.078 0.000 2.286 61 I HA -0.227 3.921 4.170 -0.038 0.000 0.248 61 I C 2.134 178.200 176.117 -0.085 0.000 1.115 61 I CA 1.425 62.659 61.300 -0.110 0.000 1.392 61 I CB -0.527 37.330 38.000 -0.238 0.000 1.065 61 I HN 0.242 nan 8.210 nan 0.000 0.418 62 V N -1.209 118.685 119.914 -0.034 0.000 2.343 62 V HA -0.268 3.830 4.120 -0.038 0.000 0.247 62 V C 2.273 178.368 176.094 0.001 0.000 1.051 62 V CA 2.011 64.310 62.300 -0.003 0.000 1.036 62 V CB -0.972 30.895 31.823 0.074 0.000 0.654 62 V HN 0.489 nan 8.190 nan 0.000 0.451 63 E N 1.060 121.269 120.200 0.015 0.000 2.077 63 E HA -0.186 4.142 4.350 -0.038 0.000 0.193 63 E C 2.237 178.859 176.600 0.036 0.000 0.989 63 E CA 1.501 57.915 56.400 0.024 0.000 0.800 63 E CB -0.380 29.335 29.700 0.025 0.000 0.746 63 E HN 0.695 nan 8.360 nan 0.000 0.452 64 A N 1.378 124.227 122.820 0.049 0.000 1.877 64 A HA -0.203 4.095 4.320 -0.038 0.000 0.216 64 A C 2.017 179.682 177.584 0.135 0.000 1.186 64 A CA 1.682 53.787 52.037 0.114 0.000 0.620 64 A CB -0.380 18.737 19.000 0.194 0.000 0.822 64 A HN 0.147 nan 8.150 nan 0.000 0.443 65 K N -0.343 120.071 120.400 0.023 0.000 2.362 65 K HA -0.070 4.227 4.320 -0.038 0.000 0.200 65 K C 1.795 178.402 176.600 0.011 0.000 1.046 65 K CA 1.159 57.430 56.287 -0.028 0.000 0.952 65 K CB -0.077 32.290 32.500 -0.223 0.000 0.753 65 K HN 0.446 nan 8.250 nan 0.000 0.466 66 K N 0.470 120.880 120.400 0.016 0.000 2.167 66 K HA 0.033 4.331 4.320 -0.038 0.000 0.203 66 K C 1.928 178.540 176.600 0.021 0.000 1.052 66 K CA 0.773 57.069 56.287 0.015 0.000 0.956 66 K CB 0.157 32.667 32.500 0.017 0.000 0.735 66 K HN 0.088 nan 8.250 nan 0.000 0.451 67 I N 0.214 120.805 120.570 0.035 0.000 2.585 67 I HA -0.083 4.064 4.170 -0.038 0.000 0.254 67 I C 0.829 176.934 176.117 -0.020 0.000 1.129 67 I CA 0.790 62.110 61.300 0.033 0.000 1.455 67 I CB 0.426 38.466 38.000 0.067 0.000 1.111 67 I HN 0.002 nan 8.210 nan 0.000 0.433 68 L N 2.356 123.582 121.223 0.005 0.000 2.502 68 L HA 0.248 4.566 4.340 -0.038 0.000 0.249 68 L C -1.647 175.273 176.870 0.083 0.000 1.446 68 L CA -1.025 53.780 54.840 -0.058 0.000 0.887 68 L CB 1.343 43.343 42.059 -0.099 0.000 1.126 68 L HN -0.097 nan 8.230 nan 0.000 0.509 69 P HA -0.123 nan 4.420 nan 0.000 0.220 69 P C 0.472 177.852 177.300 0.132 0.000 1.148 69 P CA 1.252 64.404 63.100 0.087 0.000 0.803 69 P CB 0.297 32.011 31.700 0.024 0.000 0.782 70 N N -0.713 118.022 118.700 0.058 0.000 2.251 70 N HA 0.249 4.967 4.740 -0.038 0.000 0.217 70 N C 0.548 176.068 175.510 0.016 0.000 1.124 70 N CA -0.251 52.827 53.050 0.046 0.000 0.843 70 N CB 0.101 38.586 38.487 -0.003 0.000 1.024 70 N HN 0.139 nan 8.380 nan 0.000 0.501 71 A N -0.006 122.810 122.820 -0.007 0.000 2.310 71 A HA 0.368 4.665 4.320 -0.038 0.000 0.260 71 A C 0.116 177.576 177.584 -0.207 0.000 1.112 71 A CA -0.300 51.626 52.037 -0.186 0.000 0.804 71 A CB 0.392 19.163 19.000 -0.382 0.000 1.081 71 A HN 0.044 nan 8.150 nan 0.000 0.499 72 V N 0.924 120.690 119.914 -0.246 0.000 2.385 72 V HA 0.207 4.305 4.120 -0.038 0.000 0.269 72 V C -1.088 174.853 176.094 -0.256 0.000 1.043 72 V CA 0.112 62.333 62.300 -0.131 0.000 0.906 72 V CB -0.347 31.444 31.823 -0.054 0.000 0.995 72 V HN 0.609 nan 8.190 nan 0.000 0.467 73 Y N 5.764 126.113 120.300 0.082 0.000 2.353 73 Y HA 0.624 5.151 4.550 -0.038 0.000 0.340 73 Y C 0.121 176.124 175.900 0.172 0.000 0.972 73 Y CA -0.422 57.754 58.100 0.128 0.000 1.157 73 Y CB 1.166 39.728 38.460 0.169 0.000 1.157 73 Y HN 0.449 nan 8.280 nan 0.000 0.495 74 L N 6.544 127.928 121.223 0.268 0.000 2.362 74 L HA 0.584 4.902 4.340 -0.038 0.000 0.271 74 L C -2.446 174.625 176.870 0.335 0.000 1.002 74 L CA -2.387 52.605 54.840 0.253 0.000 0.818 74 L CB 2.371 44.526 42.059 0.159 0.000 1.298 74 L HN 0.375 nan 8.230 nan 0.000 0.420 75 P HA 0.095 nan 4.420 nan 0.000 0.279 75 P C -0.717 176.717 177.300 0.223 0.000 1.239 75 P CA -0.525 62.802 63.100 0.378 0.000 0.789 75 P CB 1.188 33.040 31.700 0.254 0.000 0.933 76 M N 3.907 123.626 119.600 0.199 0.000 2.238 76 M HA 0.045 4.502 4.480 -0.038 0.000 0.350 76 M C 0.516 176.803 176.300 -0.022 0.000 1.321 76 M CA 0.567 55.968 55.300 0.169 0.000 1.097 76 M CB 0.114 32.807 32.600 0.156 0.000 1.713 76 M HN 0.237 nan 8.290 nan 0.000 0.455 77 R N 3.593 123.901 120.500 -0.321 0.000 2.860 77 R HA 0.097 4.414 4.340 -0.038 0.000 0.282 77 R C 0.588 176.227 176.300 -1.102 0.000 1.408 77 R CA -0.459 55.282 56.100 -0.598 0.000 1.636 77 R CB 0.449 30.434 30.300 -0.525 0.000 1.187 77 R HN 0.590 nan 8.270 nan 0.000 0.611 78 K N 1.846 121.894 120.400 -0.588 0.000 2.089 78 K HA -0.227 4.070 4.320 -0.038 0.000 0.210 78 K C 0.970 177.394 176.600 -0.293 0.000 1.048 78 K CA 2.017 58.070 56.287 -0.390 0.000 0.926 78 K CB 0.325 32.763 32.500 -0.103 0.000 0.714 78 K HN 0.293 nan 8.250 nan 0.000 0.448 79 E N -0.199 119.862 120.200 -0.232 0.000 2.110 79 E HA -0.120 4.208 4.350 -0.038 0.000 0.193 79 E C 2.053 178.572 176.600 -0.135 0.000 0.988 79 E CA 1.355 57.689 56.400 -0.109 0.000 0.804 79 E CB -0.531 29.130 29.700 -0.064 0.000 0.745 79 E HN 0.126 nan 8.360 nan 0.000 0.458 80 V N 0.604 120.339 119.914 -0.297 0.000 2.270 80 V HA -0.265 3.832 4.120 -0.038 0.000 0.245 80 V C 1.918 177.960 176.094 -0.086 0.000 1.043 80 V CA 1.783 63.947 62.300 -0.227 0.000 1.014 80 V CB -0.735 30.887 31.823 -0.335 0.000 0.645 80 V HN 0.215 nan 8.190 nan 0.000 0.447 81 Y N 0.481 120.725 120.300 -0.094 0.000 2.207 81 Y HA -0.226 4.302 4.550 -0.036 0.000 0.287 81 Y C 2.590 178.623 175.900 0.222 0.000 1.156 81 Y CA 1.319 59.389 58.100 -0.050 0.000 1.182 81 Y CB -1.169 37.148 38.460 -0.239 0.000 0.979 81 Y HN 0.296 nan 8.280 nan 0.000 0.521 82 Q N 0.654 120.607 119.800 0.255 0.000 2.079 82 Q HA -0.166 4.151 4.340 -0.038 0.000 0.200 82 Q C 1.981 178.101 176.000 0.200 0.000 0.974 82 Q CA 1.786 57.733 55.803 0.241 0.000 0.840 82 Q CB -0.281 28.543 28.738 0.143 0.000 0.898 82 Q HN 0.577 nan 8.270 nan 0.000 0.430 83 Q N -0.908 118.975 119.800 0.137 0.000 2.079 83 Q HA -0.093 4.224 4.340 -0.038 0.000 0.200 83 Q C 2.116 178.200 176.000 0.141 0.000 0.974 83 Q CA 1.625 57.493 55.803 0.108 0.000 0.840 83 Q CB 0.029 28.804 28.738 0.061 0.000 0.898 83 Q HN 0.271 nan 8.270 nan 0.000 0.430 84 V N 0.525 120.554 119.914 0.191 0.000 2.295 84 V HA -0.274 3.823 4.120 -0.038 0.000 0.246 84 V C 2.391 178.645 176.094 0.267 0.000 1.049 84 V CA 1.939 64.368 62.300 0.216 0.000 1.024 84 V CB -0.749 31.231 31.823 0.260 0.000 0.648 84 V HN 0.376 nan 8.190 nan 0.000 0.447 85 S N 0.875 116.830 115.700 0.425 0.000 2.359 85 S HA -0.244 4.204 4.470 -0.038 0.000 0.224 85 S C 2.313 177.036 174.600 0.205 0.000 1.035 85 S CA 2.391 60.798 58.200 0.345 0.000 1.018 85 S CB -0.491 62.938 63.200 0.381 0.000 0.876 85 S HN 0.828 nan 8.310 nan 0.000 0.448 86 S N 1.522 117.321 115.700 0.166 0.000 2.382 86 S HA -0.056 4.391 4.470 -0.038 0.000 0.228 86 S C 1.991 176.641 174.600 0.082 0.000 1.027 86 S CA 0.754 59.019 58.200 0.109 0.000 0.991 86 S CB -0.604 62.648 63.200 0.087 0.000 0.823 86 S HN 0.592 nan 8.310 nan 0.000 0.469 87 R N 0.854 121.400 120.500 0.076 0.000 2.066 87 R HA 0.141 4.458 4.340 -0.038 0.000 0.232 87 R C 2.389 178.706 176.300 0.028 0.000 1.131 87 R CA 1.603 57.730 56.100 0.045 0.000 0.955 87 R CB -0.638 29.684 30.300 0.037 0.000 0.851 87 R HN 0.468 nan 8.270 nan 0.000 0.432 88 I N 0.681 121.255 120.570 0.006 0.000 2.286 88 I HA -0.273 3.875 4.170 -0.038 0.000 0.248 88 I C 2.340 178.484 176.117 0.045 0.000 1.115 88 I CA 1.012 62.278 61.300 -0.058 0.000 1.392 88 I CB -0.221 37.583 38.000 -0.327 0.000 1.065 88 I HN 0.131 nan 8.210 nan 0.000 0.418 89 M N 0.265 119.931 119.600 0.110 0.000 2.159 89 M HA -0.173 4.284 4.480 -0.038 0.000 0.263 89 M C 1.932 178.282 176.300 0.083 0.000 1.063 89 M CA 1.561 56.931 55.300 0.118 0.000 1.110 89 M CB -1.501 31.162 32.600 0.106 0.000 1.374 89 M HN 0.284 nan 8.290 nan 0.000 0.411 90 N N 0.555 119.293 118.700 0.063 0.000 2.244 90 N HA -0.048 4.670 4.740 -0.038 0.000 0.183 90 N C 1.881 177.419 175.510 0.048 0.000 1.016 90 N CA 1.011 54.090 53.050 0.047 0.000 0.866 90 N CB -0.234 38.273 38.487 0.033 0.000 0.980 90 N HN 0.400 nan 8.380 nan 0.000 0.430 91 L N 0.587 121.846 121.223 0.060 0.000 2.093 91 L HA -0.063 4.255 4.340 -0.038 0.000 0.208 91 L C 2.202 179.181 176.870 0.180 0.000 1.085 91 L CA 0.677 55.570 54.840 0.089 0.000 0.755 91 L CB -0.421 41.691 42.059 0.089 0.000 0.904 91 L HN 0.103 nan 8.230 nan 0.000 0.435 92 L N -0.499 120.831 121.223 0.178 0.000 2.083 92 L HA -0.179 4.138 4.340 -0.038 0.000 0.209 92 L C 2.733 179.728 176.870 0.208 0.000 1.083 92 L CA 1.116 56.099 54.840 0.238 0.000 0.752 92 L CB -0.538 41.604 42.059 0.139 0.000 0.899 92 L HN 0.229 nan 8.230 nan 0.000 0.433 93 R N 0.297 120.864 120.500 0.112 0.000 2.200 93 R HA -0.180 4.137 4.340 -0.038 0.000 0.234 93 R C 1.886 178.198 176.300 0.020 0.000 1.127 93 R CA 1.159 57.300 56.100 0.067 0.000 0.989 93 R CB -0.254 30.071 30.300 0.042 0.000 0.869 93 R HN 0.494 nan 8.270 nan 0.000 0.459 94 E N -0.720 119.453 120.200 -0.045 0.000 2.347 94 E HA -0.137 4.190 4.350 -0.038 0.000 0.196 94 E C 0.712 177.110 176.600 -0.337 0.000 1.008 94 E CA 0.772 57.041 56.400 -0.218 0.000 0.852 94 E CB 0.154 29.644 29.700 -0.351 0.000 0.783 94 E HN 0.446 nan 8.360 nan 0.000 0.505 95 Y N -0.550 119.760 120.300 0.018 0.000 2.478 95 Y HA 0.240 4.767 4.550 -0.039 0.000 0.261 95 Y C 0.667 176.585 175.900 0.029 0.000 1.127 95 Y CA -0.028 58.084 58.100 0.021 0.000 1.288 95 Y CB 1.155 39.626 38.460 0.019 0.000 1.084 95 Y HN -0.201 nan 8.280 nan 0.000 0.530 96 S N -1.207 114.577 115.700 0.140 0.000 2.543 96 S HA 0.235 4.682 4.470 -0.038 0.000 0.274 96 S C 0.098 174.742 174.600 0.073 0.000 1.149 96 S CA -0.596 57.667 58.200 0.104 0.000 0.866 96 S CB 1.324 64.598 63.200 0.124 0.000 1.111 96 S HN 0.100 nan 8.310 nan 0.000 0.457 97 E N 2.317 122.550 120.200 0.056 0.000 2.122 97 E HA 0.192 4.520 4.350 -0.038 0.000 0.190 97 E C -0.174 176.458 176.600 0.053 0.000 0.977 97 E CA 1.068 57.494 56.400 0.044 0.000 0.820 97 E CB 0.180 29.899 29.700 0.033 0.000 0.770 97 E HN 0.554 nan 8.360 nan 0.000 0.462 98 K N 0.988 121.425 120.400 0.062 0.000 2.183 98 K HA 0.283 4.581 4.320 -0.038 0.000 0.272 98 K C -0.611 176.043 176.600 0.090 0.000 1.113 98 K CA -0.076 56.252 56.287 0.067 0.000 0.949 98 K CB 0.649 33.187 32.500 0.063 0.000 1.365 98 K HN 0.151 nan 8.250 nan 0.000 0.420 99 I N 1.060 121.684 120.570 0.090 0.000 2.582 99 I HA 0.209 4.357 4.170 -0.038 0.000 0.292 99 I C -1.329 174.858 176.117 0.116 0.000 1.066 99 I CA -0.598 60.769 61.300 0.113 0.000 1.053 99 I CB 1.815 39.875 38.000 0.100 0.000 1.241 99 I HN 0.515 nan 8.210 nan 0.000 0.421 100 E N 8.204 128.503 120.200 0.165 0.000 2.141 100 E HA 0.391 4.718 4.350 -0.038 0.000 0.259 100 E C -1.240 175.475 176.600 0.190 0.000 0.883 100 E CA -0.672 55.831 56.400 0.172 0.000 0.744 100 E CB 1.206 31.020 29.700 0.189 0.000 1.150 100 E HN 0.597 nan 8.360 nan 0.000 0.420 101 I N 4.809 125.449 120.570 0.117 0.000 2.329 101 I HA 0.100 4.248 4.170 -0.038 0.000 0.295 101 I C 1.171 177.344 176.117 0.094 0.000 1.109 101 I CA -0.070 61.274 61.300 0.073 0.000 1.297 101 I CB 1.096 39.124 38.000 0.047 0.000 1.433 101 I HN 0.665 nan 8.210 nan 0.000 0.509 102 A N 4.980 127.873 122.820 0.122 0.000 1.930 102 A HA 0.031 4.329 4.320 -0.038 0.000 0.215 102 A C 1.129 178.752 177.584 0.066 0.000 1.176 102 A CA 1.424 53.551 52.037 0.150 0.000 0.632 102 A CB -0.040 19.130 19.000 0.284 0.000 0.819 102 A HN 0.730 nan 8.150 nan 0.000 0.445 103 S N -3.010 112.689 115.700 -0.003 0.000 2.755 103 S HA 0.378 4.826 4.470 -0.038 0.000 0.286 103 S C 0.622 175.181 174.600 -0.069 0.000 1.207 103 S CA 0.095 58.287 58.200 -0.014 0.000 0.892 103 S CB -0.034 63.160 63.200 -0.010 0.000 1.240 103 S HN 0.330 nan 8.310 nan 0.000 0.525 104 I N 1.383 121.942 120.570 -0.019 0.000 2.423 104 I HA -0.117 4.030 4.170 -0.038 0.000 0.254 104 I C 0.707 176.674 176.117 -0.250 0.000 1.151 104 I CA 2.323 63.631 61.300 0.013 0.000 1.421 104 I CB -0.110 38.029 38.000 0.232 0.000 1.079 104 I HN 0.804 nan 8.210 nan 0.000 0.431 105 D N -0.531 119.568 120.400 -0.502 0.000 2.692 105 D HA 0.155 4.772 4.640 -0.038 0.000 0.290 105 D C -0.317 175.185 176.300 -1.331 0.000 1.455 105 D CA -0.218 53.034 54.000 -1.247 0.000 0.796 105 D CB 0.025 40.280 40.800 -0.908 0.000 1.131 105 D HN 0.327 nan 8.370 nan 0.000 0.467 106 E N -0.089 119.613 120.200 -0.830 0.000 2.331 106 E HA 0.735 5.062 4.350 -0.038 0.000 0.275 106 E C -1.447 174.870 176.600 -0.472 0.000 0.895 106 E CA -1.178 54.806 56.400 -0.694 0.000 0.753 106 E CB 2.524 32.059 29.700 -0.274 0.000 1.216 106 E HN 0.231 nan 8.360 nan 0.000 0.434 107 A N 2.171 124.669 122.820 -0.537 0.000 2.566 107 A HA 0.606 4.904 4.320 -0.038 0.000 0.297 107 A C -2.064 175.415 177.584 -0.174 0.000 1.059 107 A CA -0.623 51.285 52.037 -0.215 0.000 0.691 107 A CB 0.816 19.735 19.000 -0.135 0.000 1.282 107 A HN 0.534 nan 8.150 nan 0.000 0.401 108 Y N 0.910 121.303 120.300 0.155 0.000 2.352 108 Y HA 0.646 5.172 4.550 -0.039 0.000 0.339 108 Y C -0.396 175.580 175.900 0.127 0.000 0.992 108 Y CA -0.646 57.580 58.100 0.209 0.000 1.100 108 Y CB 1.849 40.429 38.460 0.201 0.000 1.192 108 Y HN 0.493 nan 8.280 nan 0.000 0.458 109 L N 3.552 124.935 121.223 0.266 0.000 2.362 109 L HA 0.328 4.645 4.340 -0.038 0.000 0.275 109 L C -0.578 176.400 176.870 0.180 0.000 0.998 109 L CA -0.733 54.218 54.840 0.185 0.000 0.820 109 L CB 1.482 43.623 42.059 0.137 0.000 1.270 109 L HN 0.540 nan 8.230 nan 0.000 0.415 110 D N 3.828 124.315 120.400 0.145 0.000 2.380 110 D HA 0.228 4.845 4.640 -0.038 0.000 0.230 110 D C 0.593 176.957 176.300 0.105 0.000 1.154 110 D CA -0.190 53.883 54.000 0.121 0.000 0.859 110 D CB 0.853 41.708 40.800 0.092 0.000 1.045 110 D HN 0.561 nan 8.370 nan 0.000 0.495 111 I N 1.059 121.695 120.570 0.109 0.000 3.914 111 I HA 0.111 4.258 4.170 -0.038 0.000 0.333 111 I C 1.312 177.472 176.117 0.072 0.000 1.449 111 I CA -0.420 60.937 61.300 0.095 0.000 1.135 111 I CB 0.095 38.158 38.000 0.105 0.000 1.073 111 I HN 0.124 nan 8.210 nan 0.000 0.401 112 S N 0.283 116.021 115.700 0.062 0.000 2.419 112 S HA -0.164 4.283 4.470 -0.038 0.000 0.235 112 S C 1.019 175.634 174.600 0.025 0.000 1.019 112 S CA 1.389 59.609 58.200 0.034 0.000 0.982 112 S CB -0.477 62.740 63.200 0.029 0.000 0.789 112 S HN 0.519 nan 8.310 nan 0.000 0.490 113 D N 0.361 120.781 120.400 0.034 0.000 2.340 113 D HA 0.252 4.869 4.640 -0.038 0.000 0.217 113 D C 1.355 177.676 176.300 0.034 0.000 1.081 113 D CA 0.181 54.197 54.000 0.028 0.000 0.842 113 D CB 0.303 41.119 40.800 0.027 0.000 0.934 113 D HN 0.274 nan 8.370 nan 0.000 0.511 114 K N -0.152 120.275 120.400 0.045 0.000 2.399 114 K HA 0.164 4.462 4.320 -0.038 0.000 0.196 114 K C 0.649 177.281 176.600 0.053 0.000 1.117 114 K CA 0.314 56.635 56.287 0.055 0.000 0.965 114 K CB 1.559 34.107 32.500 0.079 0.000 0.983 114 K HN 0.105 nan 8.250 nan 0.000 0.531 115 V N -1.467 118.475 119.914 0.046 0.000 2.914 115 V HA 0.471 4.569 4.120 -0.038 0.000 0.314 115 V C 0.815 176.917 176.094 0.013 0.000 1.084 115 V CA -0.955 61.369 62.300 0.041 0.000 0.963 115 V CB 2.401 34.260 31.823 0.060 0.000 1.025 115 V HN -0.038 nan 8.190 nan 0.000 0.432 116 R N 1.172 121.677 120.500 0.008 0.000 2.100 116 R HA 0.204 4.521 4.340 -0.038 0.000 0.220 116 R C -0.102 176.170 176.300 -0.048 0.000 1.091 116 R CA 1.399 57.491 56.100 -0.014 0.000 0.986 116 R CB 0.023 30.321 30.300 -0.003 0.000 0.888 116 R HN 1.020 nan 8.270 nan 0.000 0.444 117 D N -3.289 117.087 120.400 -0.041 0.000 2.825 117 D HA 0.007 4.624 4.640 -0.038 0.000 0.327 117 D C 0.057 176.343 176.300 -0.024 0.000 1.277 117 D CA -0.744 53.197 54.000 -0.098 0.000 0.950 117 D CB -0.225 40.549 40.800 -0.043 0.000 1.438 117 D HN -0.256 nan 8.370 nan 0.000 0.526 118 Y N -0.268 120.060 120.300 0.045 0.000 2.439 118 Y HA 0.132 4.659 4.550 -0.038 0.000 0.292 118 Y C 2.503 178.453 175.900 0.082 0.000 1.130 118 Y CA 0.800 58.939 58.100 0.065 0.000 1.254 118 Y CB -0.286 38.204 38.460 0.050 0.000 1.000 118 Y HN 0.375 nan 8.280 nan 0.000 0.554 119 R N 0.720 121.337 120.500 0.195 0.000 2.070 119 R HA -0.164 4.154 4.340 -0.038 0.000 0.233 119 R C 1.859 178.259 176.300 0.168 0.000 1.137 119 R CA 1.907 58.088 56.100 0.134 0.000 0.945 119 R CB -0.112 30.231 30.300 0.072 0.000 0.845 119 R HN 0.365 nan 8.270 nan 0.000 0.430 120 E N -0.128 120.149 120.200 0.129 0.000 2.106 120 E HA -0.158 4.170 4.350 -0.038 0.000 0.192 120 E C 1.933 178.615 176.600 0.138 0.000 0.984 120 E CA 0.960 57.429 56.400 0.115 0.000 0.806 120 E CB -0.071 29.675 29.700 0.076 0.000 0.750 120 E HN 0.456 nan 8.360 nan 0.000 0.458 121 A N 0.975 123.898 122.820 0.172 0.000 1.902 121 A HA -0.228 4.069 4.320 -0.038 0.000 0.217 121 A C 2.027 179.714 177.584 0.172 0.000 1.181 121 A CA 1.383 53.529 52.037 0.182 0.000 0.623 121 A CB -0.798 18.372 19.000 0.283 0.000 0.818 121 A HN 0.404 nan 8.150 nan 0.000 0.443 122 Y N 1.363 121.715 120.300 0.087 0.000 2.181 122 Y HA -0.233 4.295 4.550 -0.036 0.000 0.288 122 Y C 2.212 178.126 175.900 0.023 0.000 1.146 122 Y CA 2.132 60.259 58.100 0.045 0.000 1.164 122 Y CB -0.172 38.312 38.460 0.041 0.000 0.982 122 Y HN 0.336 nan 8.280 nan 0.000 0.515 123 N N 0.363 119.175 118.700 0.187 0.000 2.166 123 N HA -0.171 4.547 4.740 -0.038 0.000 0.186 123 N C 1.813 177.312 175.510 -0.019 0.000 1.019 123 N CA 1.369 54.469 53.050 0.084 0.000 0.856 123 N CB -0.685 37.873 38.487 0.118 0.000 0.993 123 N HN 0.404 nan 8.380 nan 0.000 0.426 124 L N 1.066 122.286 121.223 -0.005 0.000 2.083 124 L HA 0.039 4.357 4.340 -0.038 0.000 0.209 124 L C 2.029 178.799 176.870 -0.168 0.000 1.083 124 L CA 1.593 56.401 54.840 -0.053 0.000 0.752 124 L CB -1.076 40.983 42.059 -0.000 0.000 0.899 124 L HN 0.136 nan 8.230 nan 0.000 0.433 125 G N -0.372 108.327 108.800 -0.168 0.000 2.446 125 G HA2 -0.244 3.694 3.960 -0.038 0.000 0.217 125 G HA3 -0.244 3.694 3.960 -0.038 0.000 0.217 125 G C 1.592 176.328 174.900 -0.273 0.000 1.168 125 G CA 1.098 46.058 45.100 -0.233 0.000 0.771 125 G HN 0.435 nan 8.290 nan 0.000 0.551 126 L N -0.047 120.996 121.223 -0.299 0.000 2.083 126 L HA -0.031 4.287 4.340 -0.038 0.000 0.209 126 L C 2.765 179.540 176.870 -0.158 0.000 1.083 126 L CA 1.214 55.914 54.840 -0.234 0.000 0.752 126 L CB -0.346 41.596 42.059 -0.196 0.000 0.899 126 L HN 0.317 nan 8.230 nan 0.000 0.433 127 E N 0.688 120.800 120.200 -0.147 0.000 2.106 127 E HA -0.197 4.130 4.350 -0.038 0.000 0.192 127 E C 2.331 178.809 176.600 -0.204 0.000 0.984 127 E CA 0.975 57.309 56.400 -0.110 0.000 0.806 127 E CB 0.069 29.743 29.700 -0.044 0.000 0.750 127 E HN 0.480 nan 8.360 nan 0.000 0.458 128 I N 0.799 121.141 120.570 -0.379 0.000 2.252 128 I HA -0.279 3.869 4.170 -0.038 0.000 0.245 128 I C 2.383 178.360 176.117 -0.234 0.000 1.102 128 I CA 1.154 62.167 61.300 -0.477 0.000 1.385 128 I CB -0.110 37.574 38.000 -0.525 0.000 1.064 128 I HN 0.021 nan 8.210 nan 0.000 0.414 129 K N 0.567 120.852 120.400 -0.191 0.000 2.026 129 K HA -0.146 4.152 4.320 -0.038 0.000 0.208 129 K C 1.927 178.468 176.600 -0.099 0.000 1.048 129 K CA 1.390 57.595 56.287 -0.136 0.000 0.929 129 K CB -0.204 32.217 32.500 -0.131 0.000 0.713 129 K HN 0.266 nan 8.250 nan 0.000 0.439 130 N N 1.129 119.777 118.700 -0.085 0.000 2.166 130 N HA -0.171 4.547 4.740 -0.038 0.000 0.186 130 N C 1.689 177.182 175.510 -0.028 0.000 1.019 130 N CA 1.154 54.175 53.050 -0.048 0.000 0.856 130 N CB -0.097 38.370 38.487 -0.033 0.000 0.993 130 N HN 0.071 nan 8.380 nan 0.000 0.426 131 K N 1.541 121.931 120.400 -0.018 0.000 2.057 131 K HA 0.070 4.367 4.320 -0.038 0.000 0.207 131 K C 1.916 178.514 176.600 -0.003 0.000 1.049 131 K CA 0.881 57.185 56.287 0.029 0.000 0.931 131 K CB -0.397 32.180 32.500 0.128 0.000 0.714 131 K HN 0.129 nan 8.250 nan 0.000 0.440 132 I N 0.303 120.846 120.570 -0.044 0.000 2.315 132 I HA -0.204 3.944 4.170 -0.038 0.000 0.248 132 I C 2.055 178.124 176.117 -0.080 0.000 1.117 132 I CA 0.525 61.775 61.300 -0.083 0.000 1.404 132 I CB -0.199 37.711 38.000 -0.150 0.000 1.071 132 I HN 0.150 nan 8.210 nan 0.000 0.419 133 L N 0.926 122.109 121.223 -0.066 0.000 2.056 133 L HA -0.204 4.113 4.340 -0.038 0.000 0.207 133 L C 2.474 179.324 176.870 -0.033 0.000 1.078 133 L CA 1.856 56.665 54.840 -0.051 0.000 0.749 133 L CB -0.613 41.420 42.059 -0.043 0.000 0.901 133 L HN 0.254 nan 8.230 nan 0.000 0.433 134 E N -0.860 119.326 120.200 -0.023 0.000 2.031 134 E HA -0.228 4.099 4.350 -0.038 0.000 0.193 134 E C 1.938 178.532 176.600 -0.011 0.000 0.994 134 E CA 1.121 57.514 56.400 -0.011 0.000 0.800 134 E CB 0.076 29.776 29.700 -0.001 0.000 0.752 134 E HN 0.318 nan 8.360 nan 0.000 0.447 135 K N -0.003 120.389 120.400 -0.013 0.000 2.031 135 K HA -0.050 4.247 4.320 -0.038 0.000 0.205 135 K C 1.721 178.309 176.600 -0.019 0.000 1.049 135 K CA 1.010 57.290 56.287 -0.011 0.000 0.939 135 K CB 0.128 32.624 32.500 -0.007 0.000 0.717 135 K HN 0.163 nan 8.250 nan 0.000 0.438 136 E N 0.242 120.420 120.200 -0.036 0.000 2.562 136 E HA 0.053 4.381 4.350 -0.038 0.000 0.214 136 E C -0.359 176.218 176.600 -0.039 0.000 0.979 136 E CA -0.113 56.264 56.400 -0.038 0.000 1.002 136 E CB 0.648 30.311 29.700 -0.061 0.000 1.048 136 E HN -0.036 nan 8.360 nan 0.000 0.488 137 K N 0.399 120.775 120.400 -0.039 0.000 3.069 137 K HA -0.161 4.137 4.320 -0.038 0.000 0.267 137 K C -0.499 176.074 176.600 -0.045 0.000 1.082 137 K CA 0.415 56.683 56.287 -0.033 0.000 0.782 137 K CB -1.812 30.678 32.500 -0.017 0.000 1.230 137 K HN 0.226 nan 8.250 nan 0.000 0.488 138 I N 0.742 121.267 120.570 -0.076 0.000 2.433 138 I HA 0.210 4.358 4.170 -0.038 0.000 0.292 138 I C 0.781 176.833 176.117 -0.109 0.000 1.001 138 I CA -0.841 60.399 61.300 -0.101 0.000 1.119 138 I CB 1.907 39.822 38.000 -0.142 0.000 1.289 138 I HN 0.182 nan 8.210 nan 0.000 0.438 139 T N 3.969 118.473 114.554 -0.082 0.000 2.882 139 T HA 0.695 5.023 4.350 -0.038 0.000 0.287 139 T C -0.279 174.390 174.700 -0.052 0.000 0.992 139 T CA -0.581 61.486 62.100 -0.055 0.000 1.076 139 T CB 1.589 70.455 68.868 -0.004 0.000 0.961 139 T HN 0.463 nan 8.240 nan 0.000 0.490 140 V N -0.560 119.327 119.914 -0.045 0.000 3.130 140 V HA 0.861 4.959 4.120 -0.038 0.000 0.310 140 V C -0.474 175.603 176.094 -0.028 0.000 1.158 140 V CA -0.913 61.382 62.300 -0.008 0.000 1.029 140 V CB 1.809 33.631 31.823 -0.001 0.000 1.057 140 V HN 1.012 nan 8.190 nan 0.000 0.436 141 T N 1.811 116.347 114.554 -0.031 0.000 2.823 141 T HA 0.705 5.033 4.350 -0.038 0.000 0.279 141 T C -0.590 174.063 174.700 -0.079 0.000 0.998 141 T CA -0.350 61.727 62.100 -0.039 0.000 0.994 141 T CB 1.541 70.409 68.868 0.001 0.000 0.960 141 T HN 0.760 nan 8.240 nan 0.000 0.448 142 V N 2.408 122.284 119.914 -0.064 0.000 2.459 142 V HA 0.767 4.865 4.120 -0.038 0.000 0.295 142 V C 0.572 176.681 176.094 0.025 0.000 1.029 142 V CA -0.686 61.578 62.300 -0.060 0.000 0.874 142 V CB 1.782 33.545 31.823 -0.100 0.000 0.985 142 V HN 1.030 nan 8.190 nan 0.000 0.438 143 G N 4.684 113.553 108.800 0.114 0.000 2.470 143 G HA2 0.773 4.710 3.960 -0.038 0.000 0.320 143 G HA3 0.773 4.710 3.960 -0.038 0.000 0.320 143 G C -1.100 173.896 174.900 0.160 0.000 1.245 143 G CA -0.451 44.748 45.100 0.164 0.000 0.935 143 G HN 0.592 nan 8.290 nan 0.000 0.476 144 I N 1.483 122.117 120.570 0.107 0.000 2.498 144 I HA 0.615 4.762 4.170 -0.038 0.000 0.290 144 I C 0.049 176.191 176.117 0.043 0.000 1.032 144 I CA -0.431 60.935 61.300 0.110 0.000 1.073 144 I CB 2.258 40.316 38.000 0.097 0.000 1.251 144 I HN 0.580 nan 8.210 nan 0.000 0.426 145 S N 3.331 119.123 115.700 0.153 0.000 2.755 145 S HA 0.286 4.733 4.470 -0.038 0.000 0.286 145 S C 0.218 175.018 174.600 0.334 0.000 1.207 145 S CA -0.637 57.652 58.200 0.149 0.000 0.892 145 S CB 1.255 64.551 63.200 0.161 0.000 1.240 145 S HN 0.737 nan 8.310 nan 0.000 0.525 146 K N 0.355 120.937 120.400 0.303 0.000 2.366 146 K HA 0.120 4.417 4.320 -0.038 0.000 0.198 146 K C 0.205 176.949 176.600 0.239 0.000 1.044 146 K CA 0.868 57.315 56.287 0.266 0.000 0.973 146 K CB -0.479 32.139 32.500 0.195 0.000 0.767 146 K HN 0.489 nan 8.250 nan 0.000 0.475 147 N N -0.696 118.174 118.700 0.284 0.000 2.934 147 N HA 0.139 4.857 4.740 -0.038 0.000 0.253 147 N C -0.403 175.258 175.510 0.252 0.000 1.466 147 N CA -1.089 52.137 53.050 0.294 0.000 0.858 147 N CB 1.087 39.837 38.487 0.438 0.000 1.459 147 N HN -0.244 nan 8.380 nan 0.000 0.532 148 K N -0.434 120.091 120.400 0.207 0.000 2.103 148 K HA -0.070 4.228 4.320 -0.038 0.000 0.207 148 K C 1.339 177.930 176.600 -0.016 0.000 1.048 148 K CA 1.636 57.956 56.287 0.054 0.000 0.930 148 K CB -0.404 31.918 32.500 -0.297 0.000 0.716 148 K HN 0.337 nan 8.250 nan 0.000 0.444 149 V N 0.736 120.548 119.914 -0.170 0.000 2.295 149 V HA -0.219 3.879 4.120 -0.038 0.000 0.246 149 V C 1.947 177.799 176.094 -0.404 0.000 1.049 149 V CA 1.742 63.802 62.300 -0.400 0.000 1.024 149 V CB -0.515 30.854 31.823 -0.757 0.000 0.648 149 V HN 0.154 nan 8.190 nan 0.000 0.447 150 F N 0.419 120.319 119.950 -0.084 0.000 2.558 150 F HA 0.121 4.626 4.527 -0.037 0.000 0.298 150 F C 2.274 178.062 175.800 -0.020 0.000 1.119 150 F CA 0.786 58.755 58.000 -0.051 0.000 1.451 150 F CB -0.725 38.258 39.000 -0.028 0.000 1.091 150 F HN 0.064 nan 8.300 nan 0.000 0.563 151 A N -0.014 122.893 122.820 0.145 0.000 1.897 151 A HA -0.188 4.110 4.320 -0.038 0.000 0.215 151 A C 2.281 179.875 177.584 0.017 0.000 1.181 151 A CA 1.603 53.728 52.037 0.147 0.000 0.620 151 A CB -0.576 18.572 19.000 0.246 0.000 0.821 151 A HN 0.307 nan 8.150 nan 0.000 0.443 152 K N -0.223 120.028 120.400 -0.248 0.000 2.057 152 K HA -0.055 4.243 4.320 -0.038 0.000 0.206 152 K C 1.805 178.295 176.600 -0.183 0.000 1.050 152 K CA 1.452 57.389 56.287 -0.584 0.000 0.935 152 K CB -0.308 31.765 32.500 -0.711 0.000 0.715 152 K HN 0.477 nan 8.250 nan 0.000 0.439 153 I N 1.121 121.612 120.570 -0.132 0.000 2.264 153 I HA -0.284 3.864 4.170 -0.038 0.000 0.248 153 I C 2.456 178.591 176.117 0.030 0.000 1.111 153 I CA 1.177 62.444 61.300 -0.056 0.000 1.382 153 I CB -0.360 37.600 38.000 -0.066 0.000 1.060 153 I HN 0.286 nan 8.210 nan 0.000 0.418 154 A N 0.731 123.591 122.820 0.066 0.000 1.902 154 A HA -0.188 4.109 4.320 -0.038 0.000 0.217 154 A C 2.552 180.191 177.584 0.091 0.000 1.181 154 A CA 1.919 54.006 52.037 0.082 0.000 0.623 154 A CB -0.828 18.224 19.000 0.088 0.000 0.818 154 A HN 0.437 nan 8.150 nan 0.000 0.443 155 A N -0.023 122.881 122.820 0.141 0.000 1.902 155 A HA -0.176 4.122 4.320 -0.038 0.000 0.217 155 A C 1.751 179.410 177.584 0.125 0.000 1.181 155 A CA 1.884 54.026 52.037 0.175 0.000 0.623 155 A CB -0.601 18.631 19.000 0.388 0.000 0.818 155 A HN 0.460 nan 8.150 nan 0.000 0.443 156 D N -0.283 120.177 120.400 0.101 0.000 2.123 156 D HA -0.148 4.469 4.640 -0.038 0.000 0.196 156 D C 1.930 178.267 176.300 0.062 0.000 0.992 156 D CA 1.436 55.480 54.000 0.074 0.000 0.833 156 D CB -0.359 40.462 40.800 0.035 0.000 0.954 156 D HN 0.505 nan 8.370 nan 0.000 0.455 157 M N -0.135 119.497 119.600 0.053 0.000 2.319 157 M HA -0.015 4.443 4.480 -0.038 0.000 0.265 157 M C 1.895 178.219 176.300 0.041 0.000 1.068 157 M CA 1.009 56.335 55.300 0.043 0.000 1.118 157 M CB 0.191 32.815 32.600 0.040 0.000 1.395 157 M HN -0.026 nan 8.290 nan 0.000 0.435 158 A N 0.596 123.444 122.820 0.047 0.000 2.197 158 A HA 0.067 4.364 4.320 -0.038 0.000 0.210 158 A C 0.800 178.396 177.584 0.021 0.000 1.180 158 A CA -0.227 51.830 52.037 0.033 0.000 0.846 158 A CB -0.149 18.873 19.000 0.036 0.000 0.884 158 A HN 0.455 nan 8.150 nan 0.000 0.487 159 K N 1.401 121.827 120.400 0.044 0.000 2.380 159 K HA 0.344 4.642 4.320 -0.038 0.000 0.267 159 K C -2.605 173.980 176.600 -0.025 0.000 0.990 159 K CA -1.013 55.297 56.287 0.039 0.000 0.946 159 K CB 0.100 32.671 32.500 0.118 0.000 0.937 159 K HN 0.107 nan 8.250 nan 0.000 0.491 160 P HA 0.083 nan 4.420 nan 0.000 0.283 160 P C -0.855 176.382 177.300 -0.106 0.000 1.278 160 P CA -0.572 62.434 63.100 -0.156 0.000 0.834 160 P CB 0.657 32.076 31.700 -0.469 0.000 1.150 161 N N -1.147 117.531 118.700 -0.037 0.000 2.727 161 N HA -0.141 4.577 4.740 -0.038 0.000 0.249 161 N C 0.011 175.497 175.510 -0.040 0.000 1.048 161 N CA 0.221 53.251 53.050 -0.034 0.000 0.714 161 N CB -1.072 37.393 38.487 -0.036 0.000 0.959 161 N HN 0.745 nan 8.380 nan 0.000 0.544 162 G N 0.234 109.015 108.800 -0.032 0.000 3.013 162 G HA2 0.792 4.730 3.960 -0.038 0.000 0.278 162 G HA3 0.792 4.730 3.960 -0.038 0.000 0.278 162 G C -1.034 173.847 174.900 -0.032 0.000 1.353 162 G CA -0.603 44.483 45.100 -0.023 0.000 1.043 162 G HN 0.299 nan 8.290 nan 0.000 0.523 163 I N -0.440 120.122 120.570 -0.013 0.000 2.649 163 I HA 0.579 4.726 4.170 -0.038 0.000 0.289 163 I C -1.740 174.418 176.117 0.068 0.000 1.222 163 I CA -0.848 60.432 61.300 -0.033 0.000 1.046 163 I CB 2.117 40.003 38.000 -0.191 0.000 1.272 163 I HN 0.346 nan 8.210 nan 0.000 0.425 164 K N 6.381 126.824 120.400 0.072 0.000 2.501 164 K HA 0.555 4.853 4.320 -0.038 0.000 0.252 164 K C -2.080 174.559 176.600 0.065 0.000 0.934 164 K CA -0.502 55.839 56.287 0.089 0.000 0.797 164 K CB 2.528 35.062 32.500 0.058 0.000 1.270 164 K HN 0.409 nan 8.250 nan 0.000 0.431 165 V N 5.468 125.402 119.914 0.034 0.000 2.459 165 V HA 0.513 4.610 4.120 -0.038 0.000 0.295 165 V C 0.172 176.167 176.094 -0.165 0.000 1.029 165 V CA -0.768 61.471 62.300 -0.102 0.000 0.874 165 V CB 1.586 33.323 31.823 -0.143 0.000 0.985 165 V HN 0.604 nan 8.190 nan 0.000 0.438 166 I N 5.155 125.594 120.570 -0.218 0.000 2.371 166 I HA 0.287 4.435 4.170 -0.038 0.000 0.282 166 I C -0.140 175.800 176.117 -0.295 0.000 1.031 166 I CA -0.617 60.579 61.300 -0.174 0.000 1.180 166 I CB 1.295 39.262 38.000 -0.054 0.000 1.336 166 I HN 0.748 nan 8.210 nan 0.000 0.467 167 D N 3.184 123.424 120.400 -0.267 0.000 2.398 167 D HA 0.044 4.662 4.640 -0.038 0.000 0.247 167 D C 0.629 176.889 176.300 -0.067 0.000 1.227 167 D CA -0.334 53.566 54.000 -0.167 0.000 0.980 167 D CB 0.798 41.569 40.800 -0.048 0.000 1.106 167 D HN 0.301 nan 8.370 nan 0.000 0.493 168 D N -0.696 119.732 120.400 0.046 0.000 2.172 168 D HA -0.168 4.450 4.640 -0.038 0.000 0.196 168 D C 1.584 177.844 176.300 -0.067 0.000 0.999 168 D CA 1.278 55.270 54.000 -0.014 0.000 0.856 168 D CB 0.069 40.888 40.800 0.031 0.000 0.934 168 D HN 0.402 nan 8.370 nan 0.000 0.453 169 E N 0.193 120.366 120.200 -0.045 0.000 2.152 169 E HA -0.148 4.179 4.350 -0.038 0.000 0.192 169 E C 1.923 178.476 176.600 -0.079 0.000 0.983 169 E CA 0.561 56.930 56.400 -0.053 0.000 0.818 169 E CB -0.172 29.509 29.700 -0.032 0.000 0.758 169 E HN 0.505 nan 8.360 nan 0.000 0.467 170 E N 0.533 120.675 120.200 -0.096 0.000 2.216 170 E HA -0.082 4.245 4.350 -0.038 0.000 0.192 170 E C 1.963 178.461 176.600 -0.171 0.000 0.988 170 E CA 0.419 56.756 56.400 -0.105 0.000 0.834 170 E CB 0.299 29.944 29.700 -0.092 0.000 0.772 170 E HN -0.041 nan 8.360 nan 0.000 0.479 171 V N 1.459 121.203 119.914 -0.284 0.000 2.295 171 V HA -0.263 3.834 4.120 -0.038 0.000 0.246 171 V C 2.141 178.034 176.094 -0.336 0.000 1.049 171 V CA 2.050 64.013 62.300 -0.562 0.000 1.024 171 V CB -0.392 31.007 31.823 -0.706 0.000 0.648 171 V HN 0.240 nan 8.190 nan 0.000 0.447 172 K N -0.105 120.177 120.400 -0.197 0.000 2.057 172 K HA -0.213 4.085 4.320 -0.038 0.000 0.207 172 K C 2.387 178.944 176.600 -0.070 0.000 1.049 172 K CA 1.623 57.845 56.287 -0.108 0.000 0.931 172 K CB -0.279 32.177 32.500 -0.074 0.000 0.714 172 K HN 0.310 nan 8.250 nan 0.000 0.440 173 R N 1.312 121.771 120.500 -0.068 0.000 2.081 173 R HA -0.086 4.232 4.340 -0.038 0.000 0.235 173 R C 2.205 178.495 176.300 -0.017 0.000 1.131 173 R CA 1.107 57.185 56.100 -0.037 0.000 0.960 173 R CB -0.191 30.088 30.300 -0.035 0.000 0.856 173 R HN 0.138 nan 8.270 nan 0.000 0.436 174 L N 0.464 121.676 121.223 -0.017 0.000 2.093 174 L HA -0.162 4.156 4.340 -0.038 0.000 0.208 174 L C 2.430 179.350 176.870 0.082 0.000 1.085 174 L CA 1.083 55.957 54.840 0.056 0.000 0.755 174 L CB -0.350 41.797 42.059 0.146 0.000 0.904 174 L HN 0.264 nan 8.230 nan 0.000 0.435 175 I N -0.313 120.292 120.570 0.059 0.000 2.335 175 I HA -0.310 3.838 4.170 -0.038 0.000 0.251 175 I C 2.565 178.703 176.117 0.034 0.000 1.129 175 I CA 1.439 62.781 61.300 0.070 0.000 1.402 175 I CB -0.243 37.778 38.000 0.034 0.000 1.069 175 I HN 0.274 nan 8.210 nan 0.000 0.424 176 R N 0.100 120.610 120.500 0.016 0.000 2.189 176 R HA 0.035 4.352 4.340 -0.038 0.000 0.203 176 R C 1.569 177.875 176.300 0.010 0.000 1.012 176 R CA 0.627 56.732 56.100 0.009 0.000 1.015 176 R CB 0.129 30.429 30.300 0.000 0.000 0.938 176 R HN 0.432 nan 8.270 nan 0.000 0.472 177 E N 0.340 120.548 120.200 0.014 0.000 2.465 177 E HA 0.047 4.374 4.350 -0.038 0.000 0.209 177 E C -0.159 176.451 176.600 0.017 0.000 0.951 177 E CA -0.300 56.107 56.400 0.012 0.000 0.997 177 E CB 0.418 30.122 29.700 0.008 0.000 1.025 177 E HN -0.038 nan 8.360 nan 0.000 0.500 178 L N 3.016 124.257 121.223 0.029 0.000 2.410 178 L HA 0.072 4.389 4.340 -0.038 0.000 0.273 178 L C 0.027 176.903 176.870 0.011 0.000 1.144 178 L CA 0.125 54.982 54.840 0.028 0.000 0.863 178 L CB 0.522 42.612 42.059 0.052 0.000 1.140 178 L HN -0.120 nan 8.230 nan 0.000 0.463 179 D N 4.194 124.596 120.400 0.003 0.000 2.458 179 D HA -0.098 4.520 4.640 -0.038 0.000 0.243 179 D C 1.329 177.621 176.300 -0.012 0.000 1.146 179 D CA 0.266 54.264 54.000 -0.004 0.000 0.877 179 D CB 0.787 41.585 40.800 -0.004 0.000 1.176 179 D HN 0.772 nan 8.370 nan 0.000 0.461 180 I N 3.656 124.217 120.570 -0.014 0.000 2.700 180 I HA -0.267 3.880 4.170 -0.038 0.000 0.261 180 I C 1.986 178.088 176.117 -0.024 0.000 1.219 180 I CA 0.976 62.261 61.300 -0.025 0.000 1.463 180 I CB 0.180 38.169 38.000 -0.019 0.000 1.092 180 I HN 0.496 nan 8.210 nan 0.000 0.452 181 A N -0.214 122.596 122.820 -0.017 0.000 2.067 181 A HA -0.179 4.118 4.320 -0.038 0.000 0.219 181 A C 1.636 179.208 177.584 -0.021 0.000 1.158 181 A CA 1.593 53.621 52.037 -0.015 0.000 0.661 181 A CB -0.380 18.614 19.000 -0.011 0.000 0.801 181 A HN 0.425 nan 8.150 nan 0.000 0.452 182 D N -0.562 119.821 120.400 -0.027 0.000 2.340 182 D HA 0.144 4.761 4.640 -0.038 0.000 0.220 182 D C 0.097 176.359 176.300 -0.063 0.000 1.039 182 D CA 0.192 54.171 54.000 -0.035 0.000 0.866 182 D CB 0.135 40.920 40.800 -0.025 0.000 0.913 182 D HN 0.153 nan 8.370 nan 0.000 0.523 183 V N 2.315 122.185 119.914 -0.073 0.000 2.530 183 V HA 0.158 4.255 4.120 -0.038 0.000 0.282 183 V C -1.999 174.058 176.094 -0.062 0.000 1.048 183 V CA -1.618 60.612 62.300 -0.118 0.000 0.997 183 V CB 1.249 32.992 31.823 -0.134 0.000 0.987 183 V HN -0.096 nan 8.190 nan 0.000 0.477 184 P HA 0.187 nan 4.420 nan 0.000 0.262 184 P C 0.904 178.215 177.300 0.018 0.000 1.182 184 P CA 1.464 64.537 63.100 -0.044 0.000 0.761 184 P CB 0.495 32.144 31.700 -0.085 0.000 0.795 185 G N 2.708 111.491 108.800 -0.028 0.000 2.194 185 G HA2 -0.180 3.757 3.960 -0.038 0.000 0.236 185 G HA3 -0.180 3.757 3.960 -0.038 0.000 0.236 185 G C 0.016 174.911 174.900 -0.007 0.000 0.987 185 G CA -0.508 44.559 45.100 -0.056 0.000 0.635 185 G HN 0.473 nan 8.290 nan 0.000 0.520 186 I N 2.478 123.057 120.570 0.015 0.000 2.337 186 I HA 0.550 4.697 4.170 -0.038 0.000 0.285 186 I C 1.146 177.260 176.117 -0.005 0.000 1.041 186 I CA -0.269 61.039 61.300 0.013 0.000 1.199 186 I CB 0.263 38.275 38.000 0.020 0.000 1.370 186 I HN 0.158 nan 8.210 nan 0.000 0.470 187 G N 4.460 113.254 108.800 -0.010 0.000 2.568 187 G HA2 0.224 4.161 3.960 -0.038 0.000 0.293 187 G HA3 0.224 4.161 3.960 -0.038 0.000 0.293 187 G C 0.702 175.595 174.900 -0.011 0.000 1.347 187 G CA -0.344 44.748 45.100 -0.013 0.000 1.039 187 G HN 0.484 nan 8.290 nan 0.000 0.523 188 N N -0.767 117.927 118.700 -0.011 0.000 2.069 188 N HA -0.120 4.597 4.740 -0.038 0.000 0.191 188 N C 2.242 177.746 175.510 -0.010 0.000 1.031 188 N CA 1.018 54.062 53.050 -0.010 0.000 0.852 188 N CB -0.198 38.284 38.487 -0.009 0.000 1.018 188 N HN 0.478 nan 8.380 nan 0.000 0.423 189 I N 0.103 120.666 120.570 -0.011 0.000 2.127 189 I HA -0.290 3.857 4.170 -0.038 0.000 0.241 189 I C 1.789 177.899 176.117 -0.011 0.000 1.075 189 I CA 1.249 62.542 61.300 -0.012 0.000 1.334 189 I CB -0.495 37.497 38.000 -0.014 0.000 1.040 189 I HN 0.191 nan 8.210 nan 0.000 0.405 190 T N 0.620 115.168 114.554 -0.010 0.000 2.821 190 T HA -0.086 4.242 4.350 -0.038 0.000 0.267 190 T C 2.010 176.707 174.700 -0.005 0.000 1.046 190 T CA 1.212 63.308 62.100 -0.007 0.000 1.139 190 T CB -0.274 68.593 68.868 -0.001 0.000 0.871 190 T HN 0.467 nan 8.240 nan 0.000 0.454 191 A N 1.736 124.553 122.820 -0.006 0.000 1.933 191 A HA -0.122 4.176 4.320 -0.038 0.000 0.218 191 A C 2.319 179.898 177.584 -0.007 0.000 1.175 191 A CA 1.203 53.236 52.037 -0.006 0.000 0.628 191 A CB -0.304 18.692 19.000 -0.007 0.000 0.814 191 A HN 0.291 nan 8.150 nan 0.000 0.444 192 E N 0.270 120.465 120.200 -0.008 0.000 2.107 192 E HA -0.119 4.208 4.350 -0.038 0.000 0.191 192 E C 1.919 178.513 176.600 -0.010 0.000 0.982 192 E CA 1.097 57.492 56.400 -0.009 0.000 0.809 192 E CB -0.319 29.376 29.700 -0.009 0.000 0.756 192 E HN 0.664 nan 8.360 nan 0.000 0.459 193 K N 0.531 120.924 120.400 -0.011 0.000 2.057 193 K HA -0.064 4.234 4.320 -0.038 0.000 0.207 193 K C 2.354 178.946 176.600 -0.014 0.000 1.049 193 K CA 0.871 57.150 56.287 -0.014 0.000 0.931 193 K CB -0.186 32.304 32.500 -0.016 0.000 0.714 193 K HN 0.069 nan 8.250 nan 0.000 0.440 194 L N 0.767 121.984 121.223 -0.011 0.000 2.056 194 L HA -0.189 4.128 4.340 -0.038 0.000 0.207 194 L C 2.304 179.169 176.870 -0.009 0.000 1.078 194 L CA 1.033 55.868 54.840 -0.009 0.000 0.749 194 L CB -0.286 41.769 42.059 -0.006 0.000 0.901 194 L HN 0.019 nan 8.230 nan 0.000 0.433 195 K N 0.938 121.333 120.400 -0.008 0.000 2.044 195 K HA -0.216 4.082 4.320 -0.038 0.000 0.210 195 K C 2.431 179.026 176.600 -0.008 0.000 1.049 195 K CA 2.193 58.476 56.287 -0.007 0.000 0.927 195 K CB -0.582 31.914 32.500 -0.007 0.000 0.713 195 K HN 0.225 nan 8.250 nan 0.000 0.443 196 K N 0.595 120.990 120.400 -0.009 0.000 2.280 196 K HA -0.042 4.256 4.320 -0.038 0.000 0.202 196 K C 1.816 178.410 176.600 -0.010 0.000 1.047 196 K CA 1.696 57.977 56.287 -0.010 0.000 0.942 196 K CB -0.755 31.738 32.500 -0.012 0.000 0.739 196 K HN 0.222 nan 8.250 nan 0.000 0.457 197 L N -0.808 120.408 121.223 -0.011 0.000 2.607 197 L HA 0.250 4.568 4.340 -0.038 0.000 0.228 197 L C 1.462 178.328 176.870 -0.007 0.000 1.123 197 L CA 0.364 55.198 54.840 -0.011 0.000 0.890 197 L CB 0.136 42.186 42.059 -0.015 0.000 1.103 197 L HN 0.553 nan 8.230 nan 0.000 0.468 198 G N 1.450 110.246 108.800 -0.006 0.000 2.176 198 G HA2 -0.284 3.653 3.960 -0.038 0.000 0.252 198 G HA3 -0.284 3.653 3.960 -0.038 0.000 0.252 198 G C 0.052 174.950 174.900 -0.002 0.000 1.024 198 G CA -0.078 45.020 45.100 -0.004 0.000 0.755 198 G HN 0.328 nan 8.290 nan 0.000 0.507 199 I N 0.564 121.132 120.570 -0.003 0.000 2.330 199 I HA 0.326 4.473 4.170 -0.038 0.000 0.289 199 I C 0.504 176.619 176.117 -0.003 0.000 1.001 199 I CA -0.736 60.562 61.300 -0.002 0.000 1.193 199 I CB 1.188 39.187 38.000 -0.002 0.000 1.345 199 I HN 0.048 nan 8.210 nan 0.000 0.461 200 N N 4.930 123.628 118.700 -0.003 0.000 2.145 200 N HA 0.169 4.887 4.740 -0.038 0.000 0.219 200 N C -0.288 175.220 175.510 -0.004 0.000 1.266 200 N CA -0.032 53.016 53.050 -0.004 0.000 0.902 200 N CB 1.184 39.669 38.487 -0.003 0.000 1.078 200 N HN 0.455 nan 8.380 nan 0.000 0.513 201 K N 0.571 120.970 120.400 -0.002 0.000 2.477 201 K HA 0.376 4.673 4.320 -0.038 0.000 0.255 201 K C 1.069 177.667 176.600 -0.002 0.000 0.952 201 K CA -0.599 55.688 56.287 -0.000 0.000 0.826 201 K CB 2.071 34.573 32.500 0.004 0.000 1.331 201 K HN -0.179 nan 8.250 nan 0.000 0.437 202 L N 0.876 122.097 121.223 -0.003 0.000 2.042 202 L HA -0.204 4.114 4.340 -0.038 0.000 0.210 202 L C 2.296 179.168 176.870 0.003 0.000 1.076 202 L CA 1.252 56.086 54.840 -0.009 0.000 0.749 202 L CB -0.317 41.741 42.059 -0.002 0.000 0.893 202 L HN 0.455 nan 8.230 nan 0.000 0.432 203 V N 0.147 120.067 119.914 0.010 0.000 2.453 203 V HA -0.324 3.773 4.120 -0.038 0.000 0.252 203 V C 1.951 178.051 176.094 0.010 0.000 1.068 203 V CA 2.187 64.493 62.300 0.011 0.000 1.070 203 V CB -0.427 31.401 31.823 0.009 0.000 0.664 203 V HN 0.498 nan 8.190 nan 0.000 0.461 204 D N 0.060 120.465 120.400 0.008 0.000 2.265 204 D HA -0.136 4.482 4.640 -0.038 0.000 0.208 204 D C 2.173 178.481 176.300 0.014 0.000 0.977 204 D CA 1.809 55.814 54.000 0.009 0.000 0.871 204 D CB -0.335 40.468 40.800 0.005 0.000 0.925 204 D HN 0.736 nan 8.370 nan 0.000 0.485 205 T N -1.739 112.825 114.554 0.016 0.000 3.113 205 T HA 0.013 4.341 4.350 -0.038 0.000 0.263 205 T C 1.808 176.535 174.700 0.044 0.000 1.143 205 T CA 0.250 62.368 62.100 0.030 0.000 1.090 205 T CB -0.251 68.636 68.868 0.031 0.000 0.922 205 T HN 0.147 nan 8.240 nan 0.000 0.521 206 L N 0.306 121.549 121.223 0.033 0.000 2.607 206 L HA 0.335 4.652 4.340 -0.038 0.000 0.228 206 L C 1.857 178.745 176.870 0.030 0.000 1.123 206 L CA -0.027 54.833 54.840 0.034 0.000 0.890 206 L CB 0.115 42.188 42.059 0.023 0.000 1.103 206 L HN 0.208 nan 8.230 nan 0.000 0.468 207 S N -0.365 115.351 115.700 0.026 0.000 2.539 207 S HA 0.319 4.766 4.470 -0.038 0.000 0.221 207 S C 0.422 175.036 174.600 0.023 0.000 0.987 207 S CA -0.189 58.023 58.200 0.021 0.000 0.929 207 S CB 0.662 63.871 63.200 0.014 0.000 0.832 207 S HN 0.220 nan 8.310 nan 0.000 0.492 208 I N 1.355 121.944 120.570 0.031 0.000 2.797 208 I HA 0.366 4.513 4.170 -0.038 0.000 0.307 208 I C -0.951 175.196 176.117 0.050 0.000 1.033 208 I CA -0.847 60.470 61.300 0.030 0.000 1.071 208 I CB 1.559 39.570 38.000 0.018 0.000 1.255 208 I HN -0.115 nan 8.210 nan 0.000 0.445 209 E N 4.364 124.590 120.200 0.044 0.000 2.384 209 E HA -0.045 4.282 4.350 -0.038 0.000 0.266 209 E C 0.276 176.932 176.600 0.093 0.000 1.012 209 E CA 0.203 56.645 56.400 0.071 0.000 0.901 209 E CB 0.708 30.435 29.700 0.046 0.000 0.967 209 E HN 0.563 nan 8.360 nan 0.000 0.435 210 F N 3.842 123.795 119.950 0.006 0.000 2.126 210 F HA -0.234 4.271 4.527 -0.038 0.000 0.299 210 F C 1.340 177.145 175.800 0.008 0.000 1.096 210 F CA 1.808 59.813 58.000 0.008 0.000 1.255 210 F CB 0.196 39.202 39.000 0.009 0.000 0.997 210 F HN 0.380 nan 8.300 nan 0.000 0.479 211 D N 0.374 120.756 120.400 -0.029 0.000 2.123 211 D HA -0.231 4.387 4.640 -0.038 0.000 0.196 211 D C 2.188 178.389 176.300 -0.165 0.000 0.992 211 D CA 1.590 55.519 54.000 -0.119 0.000 0.833 211 D CB -0.422 40.382 40.800 0.007 0.000 0.954 211 D HN 0.346 nan 8.370 nan 0.000 0.455 212 K N -0.121 120.217 120.400 -0.102 0.000 2.103 212 K HA -0.086 4.211 4.320 -0.038 0.000 0.204 212 K C 2.004 178.531 176.600 -0.122 0.000 1.052 212 K CA 0.418 56.653 56.287 -0.086 0.000 0.945 212 K CB -0.078 32.397 32.500 -0.041 0.000 0.722 212 K HN -0.007 nan 8.250 nan 0.000 0.443 213 L N 1.609 122.733 121.223 -0.165 0.000 2.072 213 L HA -0.076 4.241 4.340 -0.038 0.000 0.205 213 L C 2.157 178.879 176.870 -0.247 0.000 1.079 213 L CA 1.784 56.524 54.840 -0.167 0.000 0.752 213 L CB -0.458 41.525 42.059 -0.127 0.000 0.906 213 L HN 0.074 nan 8.230 nan 0.000 0.436 214 K N -0.867 119.253 120.400 -0.467 0.000 2.147 214 K HA -0.113 4.185 4.320 -0.038 0.000 0.205 214 K C 1.881 178.345 176.600 -0.227 0.000 1.049 214 K CA 1.276 57.297 56.287 -0.444 0.000 0.936 214 K CB -0.486 31.578 32.500 -0.727 0.000 0.722 214 K HN 0.481 nan 8.250 nan 0.000 0.446 215 G N 0.661 109.348 108.800 -0.188 0.000 2.484 215 G HA2 -0.204 3.733 3.960 -0.038 0.000 0.218 215 G HA3 -0.204 3.733 3.960 -0.038 0.000 0.218 215 G C 1.287 176.137 174.900 -0.083 0.000 1.130 215 G CA 0.630 45.664 45.100 -0.110 0.000 0.784 215 G HN 0.288 nan 8.290 nan 0.000 0.543 216 M N 0.642 120.189 119.600 -0.088 0.000 2.429 216 M HA 0.312 4.770 4.480 -0.038 0.000 0.265 216 M C 1.972 178.241 176.300 -0.051 0.000 1.120 216 M CA 0.996 56.260 55.300 -0.060 0.000 1.173 216 M CB 0.037 32.605 32.600 -0.053 0.000 1.343 216 M HN 0.307 nan 8.290 nan 0.000 0.464 217 I N -2.987 117.547 120.570 -0.060 0.000 4.240 217 I HA 0.594 4.741 4.170 -0.038 0.000 0.331 217 I C 0.546 176.641 176.117 -0.037 0.000 1.381 217 I CA -0.033 61.244 61.300 -0.038 0.000 1.136 217 I CB -0.177 37.811 38.000 -0.019 0.000 1.137 217 I HN 0.312 nan 8.210 nan 0.000 0.411 218 G N 2.401 111.165 108.800 -0.060 0.000 2.692 218 G HA2 -0.236 3.701 3.960 -0.038 0.000 0.686 218 G HA3 -0.236 3.701 3.960 -0.038 0.000 0.686 218 G C 0.124 174.998 174.900 -0.043 0.000 1.243 218 G CA 0.166 45.238 45.100 -0.047 0.000 0.782 218 G HN 0.526 nan 8.290 nan 0.000 0.625 219 E N 0.548 120.738 120.200 -0.017 0.000 2.077 219 E HA -0.045 4.282 4.350 -0.038 0.000 0.193 219 E C 2.765 179.437 176.600 0.119 0.000 0.989 219 E CA 2.124 58.559 56.400 0.059 0.000 0.800 219 E CB -0.226 29.540 29.700 0.110 0.000 0.746 219 E HN 1.171 nan 8.360 nan 0.000 0.452 220 A N 1.441 124.305 122.820 0.073 0.000 1.851 220 A HA -0.248 4.050 4.320 -0.038 0.000 0.216 220 A C 2.168 179.820 177.584 0.112 0.000 1.195 220 A CA 1.971 54.053 52.037 0.075 0.000 0.622 220 A CB -0.569 18.444 19.000 0.020 0.000 0.831 220 A HN 0.225 nan 8.150 nan 0.000 0.444 221 K N -0.663 119.789 120.400 0.085 0.000 2.217 221 K HA 0.042 4.339 4.320 -0.038 0.000 0.202 221 K C 2.077 178.798 176.600 0.201 0.000 1.051 221 K CA 0.924 57.299 56.287 0.147 0.000 0.952 221 K CB -0.250 32.299 32.500 0.082 0.000 0.736 221 K HN 0.406 nan 8.250 nan 0.000 0.453 222 A N 1.412 124.317 122.820 0.141 0.000 1.873 222 A HA -0.158 4.140 4.320 -0.038 0.000 0.215 222 A C 1.823 179.588 177.584 0.302 0.000 1.186 222 A CA 1.500 53.631 52.037 0.157 0.000 0.616 222 A CB -0.275 18.719 19.000 -0.010 0.000 0.823 222 A HN 0.245 nan 8.150 nan 0.000 0.442 223 K N -1.708 118.900 120.400 0.347 0.000 2.148 223 K HA -0.133 4.165 4.320 -0.038 0.000 0.204 223 K C 1.947 178.689 176.600 0.237 0.000 1.050 223 K CA 1.501 57.955 56.287 0.278 0.000 0.942 223 K CB -0.353 32.274 32.500 0.213 0.000 0.724 223 K HN 0.614 nan 8.250 nan 0.000 0.446 224 Y N 1.914 122.287 120.300 0.121 0.000 2.089 224 Y HA -0.209 4.318 4.550 -0.037 0.000 0.282 224 Y C 1.743 177.696 175.900 0.088 0.000 1.139 224 Y CA 1.431 59.601 58.100 0.117 0.000 1.123 224 Y CB -0.465 38.039 38.460 0.073 0.000 0.980 224 Y HN -0.103 nan 8.280 nan 0.000 0.493 225 L N -0.252 120.927 121.223 -0.073 0.000 2.083 225 L HA -0.242 4.075 4.340 -0.038 0.000 0.209 225 L C 2.528 179.345 176.870 -0.088 0.000 1.083 225 L CA 1.567 56.288 54.840 -0.199 0.000 0.752 225 L CB -0.599 41.432 42.059 -0.045 0.000 0.899 225 L HN 0.310 nan 8.230 nan 0.000 0.433 226 I N -0.327 120.259 120.570 0.026 0.000 2.252 226 I HA -0.264 3.883 4.170 -0.038 0.000 0.245 226 I C 2.814 178.948 176.117 0.029 0.000 1.102 226 I CA 1.481 62.809 61.300 0.047 0.000 1.385 226 I CB -0.323 37.737 38.000 0.100 0.000 1.064 226 I HN 0.353 nan 8.210 nan 0.000 0.414 227 S N 1.344 117.072 115.700 0.047 0.000 2.382 227 S HA -0.158 4.289 4.470 -0.038 0.000 0.228 227 S C 2.005 176.656 174.600 0.085 0.000 1.027 227 S CA 0.988 59.235 58.200 0.078 0.000 0.991 227 S CB -0.853 62.434 63.200 0.144 0.000 0.823 227 S HN 0.390 nan 8.310 nan 0.000 0.469 228 L N 1.333 122.553 121.223 -0.005 0.000 2.027 228 L HA -0.009 4.309 4.340 -0.038 0.000 0.206 228 L C 3.245 180.144 176.870 0.048 0.000 1.074 228 L CA 1.236 56.061 54.840 -0.024 0.000 0.745 228 L CB -0.877 40.998 42.059 -0.307 0.000 0.898 228 L HN 0.474 nan 8.230 nan 0.000 0.433 229 A N 0.021 122.844 122.820 0.004 0.000 1.940 229 A HA -0.202 4.095 4.320 -0.038 0.000 0.219 229 A C 2.265 179.867 177.584 0.030 0.000 1.176 229 A CA 1.465 53.517 52.037 0.024 0.000 0.631 229 A CB -0.480 18.526 19.000 0.010 0.000 0.814 229 A HN 0.355 nan 8.150 nan 0.000 0.446 230 R N -1.114 119.404 120.500 0.031 0.000 2.323 230 R HA -0.006 4.312 4.340 -0.038 0.000 0.198 230 R C 0.022 176.342 176.300 0.034 0.000 0.988 230 R CA 0.567 56.683 56.100 0.026 0.000 1.041 230 R CB -0.046 30.266 30.300 0.020 0.000 0.926 230 R HN 0.459 nan 8.270 nan 0.000 0.476 231 D N 1.006 121.441 120.400 0.058 0.000 2.746 231 D HA -0.175 4.442 4.640 -0.038 0.000 0.236 231 D C -0.159 176.188 176.300 0.078 0.000 1.129 231 D CA 0.952 54.994 54.000 0.070 0.000 0.691 231 D CB -0.941 39.868 40.800 0.015 0.000 1.077 231 D HN 0.478 nan 8.370 nan 0.000 0.432 232 E N -1.030 119.227 120.200 0.096 0.000 2.511 232 E HA 0.013 4.341 4.350 -0.038 0.000 0.209 232 E C 0.312 176.971 176.600 0.098 0.000 0.986 232 E CA -0.491 55.952 56.400 0.072 0.000 0.974 232 E CB 0.498 30.221 29.700 0.038 0.000 1.030 232 E HN 0.456 nan 8.360 nan 0.000 0.490 233 Y N 3.449 123.770 120.300 0.035 0.000 2.729 233 Y HA -0.076 4.451 4.550 -0.039 0.000 0.331 233 Y C 0.544 176.474 175.900 0.050 0.000 1.208 233 Y CA 0.419 58.543 58.100 0.041 0.000 1.521 233 Y CB 0.280 38.762 38.460 0.036 0.000 1.233 233 Y HN 0.039 nan 8.280 nan 0.000 0.539 234 N N 3.431 121.918 118.700 -0.354 0.000 2.381 234 N HA -0.004 4.714 4.740 -0.038 0.000 0.257 234 N C -1.141 174.182 175.510 -0.312 0.000 1.409 234 N CA -0.239 52.693 53.050 -0.198 0.000 0.836 234 N CB -0.069 38.374 38.487 -0.073 0.000 1.384 234 N HN 0.489 nan 8.380 nan 0.000 0.490 235 E N 2.921 122.721 120.200 -0.667 0.000 2.652 235 E HA 0.045 4.372 4.350 -0.038 0.000 0.255 235 E C -1.889 174.600 176.600 -0.185 0.000 0.952 235 E CA -0.462 55.686 56.400 -0.420 0.000 0.947 235 E CB 0.649 30.061 29.700 -0.479 0.000 0.912 235 E HN 0.415 nan 8.360 nan 0.000 0.489 236 P HA 0.137 nan 4.420 nan 0.000 0.272 236 P C -0.144 177.130 177.300 -0.043 0.000 1.230 236 P CA -0.473 62.594 63.100 -0.056 0.000 0.788 236 P CB 0.648 32.323 31.700 -0.042 0.000 0.949 237 I N 0.986 121.551 120.570 -0.008 0.000 2.396 237 I HA 0.336 4.484 4.170 -0.038 0.000 0.289 237 I C 1.373 177.501 176.117 0.018 0.000 1.056 237 I CA 0.508 61.815 61.300 0.010 0.000 1.365 237 I CB -0.370 37.670 38.000 0.067 0.000 1.407 237 I HN 0.438 nan 8.210 nan 0.000 0.509 238 R N 3.376 123.884 120.500 0.014 0.000 2.637 238 R HA 0.713 5.031 4.340 -0.038 0.000 0.291 238 R C -0.063 176.261 176.300 0.040 0.000 0.963 238 R CA -0.781 55.331 56.100 0.021 0.000 0.901 238 R CB 0.474 30.777 30.300 0.005 0.000 1.160 238 R HN 0.616 nan 8.270 nan 0.000 0.457 239 T N 2.520 117.098 114.554 0.041 0.000 2.867 239 T HA 0.139 4.467 4.350 -0.038 0.000 0.297 239 T C 0.438 175.167 174.700 0.048 0.000 0.989 239 T CA 0.398 62.527 62.100 0.049 0.000 1.159 239 T CB 0.083 68.976 68.868 0.042 0.000 0.928 239 T HN 0.554 nan 8.240 nan 0.000 0.538 240 R N 3.183 123.718 120.500 0.058 0.000 2.389 240 R HA 0.374 4.691 4.340 -0.038 0.000 0.295 240 R C -1.275 175.060 176.300 0.059 0.000 1.075 240 R CA -0.152 55.983 56.100 0.059 0.000 1.005 240 R CB 0.323 30.664 30.300 0.069 0.000 0.987 240 R HN 0.409 nan 8.270 nan 0.000 0.452 241 V N 6.357 126.308 119.914 0.063 0.000 2.407 241 V HA 0.403 4.500 4.120 -0.038 0.000 0.291 241 V C 0.024 176.181 176.094 0.105 0.000 1.018 241 V CA -1.026 61.321 62.300 0.078 0.000 0.842 241 V CB 1.446 33.314 31.823 0.076 0.000 0.996 241 V HN 0.701 nan 8.190 nan 0.000 0.426 242 R N 3.518 124.096 120.500 0.131 0.000 2.486 242 R HA 0.063 4.380 4.340 -0.038 0.000 0.303 242 R C 0.896 177.367 176.300 0.284 0.000 0.958 242 R CA 0.433 56.646 56.100 0.188 0.000 1.077 242 R CB 0.389 30.803 30.300 0.190 0.000 0.921 242 R HN 0.676 nan 8.270 nan 0.000 0.406 243 K N 0.424 120.923 120.400 0.165 0.000 2.348 243 K HA 0.040 4.338 4.320 -0.038 0.000 0.194 243 K C 0.405 176.906 176.600 -0.164 0.000 1.052 243 K CA 0.440 56.727 56.287 0.001 0.000 1.004 243 K CB 0.522 32.998 32.500 -0.040 0.000 0.873 243 K HN 0.651 nan 8.250 nan 0.000 0.523 244 S N 0.049 115.799 115.700 0.082 0.000 2.550 244 S HA 0.619 5.067 4.470 -0.038 0.000 0.270 244 S C -0.980 173.800 174.600 0.299 0.000 1.145 244 S CA -0.972 57.296 58.200 0.114 0.000 0.852 244 S CB 1.684 64.886 63.200 0.003 0.000 1.119 244 S HN 0.051 nan 8.310 nan 0.000 0.465 245 I N 1.040 121.830 120.570 0.366 0.000 2.607 245 I HA 0.736 4.884 4.170 -0.038 0.000 0.290 245 I C 0.251 176.546 176.117 0.296 0.000 1.129 245 I CA -0.365 61.110 61.300 0.292 0.000 1.042 245 I CB 2.234 40.389 38.000 0.257 0.000 1.242 245 I HN 1.089 nan 8.210 nan 0.000 0.421 246 G N 3.799 112.729 108.800 0.216 0.000 2.663 246 G HA2 0.806 4.744 3.960 -0.038 0.000 0.299 246 G HA3 0.806 4.744 3.960 -0.038 0.000 0.299 246 G C -2.019 172.983 174.900 0.170 0.000 1.372 246 G CA -0.645 44.582 45.100 0.211 0.000 0.781 246 G HN 0.506 nan 8.290 nan 0.000 0.491 247 R N -0.896 119.695 120.500 0.152 0.000 2.536 247 R HA 0.677 4.994 4.340 -0.038 0.000 0.269 247 R C -2.178 174.181 176.300 0.099 0.000 1.113 247 R CA -0.631 55.547 56.100 0.130 0.000 0.948 247 R CB 1.232 31.627 30.300 0.159 0.000 1.237 247 R HN 0.821 nan 8.270 nan 0.000 0.441 248 I N 5.241 125.857 120.570 0.077 0.000 2.533 248 I HA 0.721 4.868 4.170 -0.038 0.000 0.290 248 I C -1.106 175.041 176.117 0.050 0.000 1.056 248 I CA -0.949 60.382 61.300 0.052 0.000 1.057 248 I CB 1.974 39.992 38.000 0.030 0.000 1.240 248 I HN 0.614 nan 8.210 nan 0.000 0.423 249 V N 2.286 122.225 119.914 0.041 0.000 3.074 249 V HA 0.669 4.767 4.120 -0.038 0.000 0.314 249 V C -0.311 175.761 176.094 -0.037 0.000 1.117 249 V CA -0.443 61.880 62.300 0.039 0.000 1.014 249 V CB 1.679 33.571 31.823 0.114 0.000 1.057 249 V HN 0.702 nan 8.190 nan 0.000 0.438 250 T N 4.270 118.796 114.554 -0.048 0.000 2.799 250 T HA 0.564 4.892 4.350 -0.038 0.000 0.286 250 T C 0.022 174.579 174.700 -0.239 0.000 0.973 250 T CA -0.250 61.780 62.100 -0.117 0.000 1.035 250 T CB 0.869 69.699 68.868 -0.064 0.000 0.932 250 T HN 0.688 nan 8.240 nan 0.000 0.469 251 M N 2.696 122.036 119.600 -0.434 0.000 2.247 251 M HA 0.283 4.741 4.480 -0.038 0.000 0.326 251 M C 1.588 177.741 176.300 -0.246 0.000 1.134 251 M CA -0.817 54.026 55.300 -0.762 0.000 1.136 251 M CB 0.725 32.794 32.600 -0.884 0.000 1.454 251 M HN 0.420 nan 8.290 nan 0.000 0.467 252 K N 1.422 121.796 120.400 -0.044 0.000 2.113 252 K HA -0.117 4.180 4.320 -0.038 0.000 0.208 252 K C 0.519 177.139 176.600 0.033 0.000 1.047 252 K CA 1.500 57.828 56.287 0.069 0.000 0.928 252 K CB -0.156 32.437 32.500 0.155 0.000 0.716 252 K HN 0.723 nan 8.250 nan 0.000 0.446 253 R N -0.245 120.256 120.500 0.001 0.000 2.707 253 R HA 0.324 4.641 4.340 -0.038 0.000 0.272 253 R C -1.043 175.238 176.300 -0.032 0.000 1.011 253 R CA -0.717 55.386 56.100 0.005 0.000 0.893 253 R CB 0.843 31.161 30.300 0.030 0.000 1.233 253 R HN -0.142 nan 8.270 nan 0.000 0.464 254 N N 0.454 119.140 118.700 -0.022 0.000 2.441 254 N HA 0.104 4.821 4.740 -0.038 0.000 0.251 254 N C -0.741 174.754 175.510 -0.024 0.000 1.242 254 N CA 0.557 53.587 53.050 -0.033 0.000 0.898 254 N CB 0.898 39.374 38.487 -0.018 0.000 1.100 254 N HN 0.522 nan 8.380 nan 0.000 0.443 255 S N -0.088 115.593 115.700 -0.031 0.000 2.596 255 S HA 0.450 4.897 4.470 -0.038 0.000 0.270 255 S C -0.341 174.250 174.600 -0.015 0.000 1.155 255 S CA -0.795 57.396 58.200 -0.014 0.000 0.827 255 S CB 1.722 64.920 63.200 -0.003 0.000 1.130 255 S HN 0.742 nan 8.310 nan 0.000 0.467 256 R N 1.627 122.124 120.500 -0.006 0.000 2.539 256 R HA 0.295 4.613 4.340 -0.038 0.000 0.342 256 R C -0.324 175.976 176.300 0.000 0.000 0.941 256 R CA -0.101 55.996 56.100 -0.005 0.000 1.146 256 R CB -0.209 30.088 30.300 -0.004 0.000 1.541 256 R HN 0.652 nan 8.270 nan 0.000 0.525 257 N N 1.320 120.023 118.700 0.006 0.000 2.406 257 N HA -0.001 4.717 4.740 -0.038 0.000 0.251 257 N C 0.985 176.500 175.510 0.008 0.000 1.069 257 N CA -0.273 52.784 53.050 0.011 0.000 0.947 257 N CB 0.994 39.492 38.487 0.019 0.000 1.111 257 N HN 0.124 nan 8.380 nan 0.000 0.497 258 L N 4.234 125.459 121.223 0.005 0.000 2.043 258 L HA -0.194 4.124 4.340 -0.038 0.000 0.212 258 L C 1.890 178.754 176.870 -0.010 0.000 1.075 258 L CA 1.839 56.677 54.840 -0.005 0.000 0.752 258 L CB -0.275 41.788 42.059 0.006 0.000 0.891 258 L HN 0.663 nan 8.230 nan 0.000 0.432 259 E N -0.628 119.578 120.200 0.009 0.000 2.274 259 E HA -0.226 4.101 4.350 -0.038 0.000 0.194 259 E C 1.993 178.602 176.600 0.015 0.000 0.996 259 E CA 1.033 57.442 56.400 0.015 0.000 0.840 259 E CB -0.031 29.687 29.700 0.030 0.000 0.772 259 E HN 0.713 nan 8.360 nan 0.000 0.491 260 E N 0.311 120.528 120.200 0.029 0.000 2.190 260 E HA -0.009 4.318 4.350 -0.038 0.000 0.191 260 E C 1.950 178.624 176.600 0.124 0.000 0.978 260 E CA 0.167 56.607 56.400 0.066 0.000 0.839 260 E CB 0.193 29.935 29.700 0.070 0.000 0.787 260 E HN 0.164 nan 8.360 nan 0.000 0.473 261 I N 0.580 121.191 120.570 0.068 0.000 2.584 261 I HA -0.134 4.013 4.170 -0.038 0.000 0.255 261 I C 2.233 178.347 176.117 -0.005 0.000 1.145 261 I CA 0.479 61.829 61.300 0.083 0.000 1.462 261 I CB -0.055 37.941 38.000 -0.007 0.000 1.102 261 I HN -0.037 nan 8.210 nan 0.000 0.433 262 K N 0.971 121.272 120.400 -0.165 0.000 2.059 262 K HA -0.202 4.095 4.320 -0.038 0.000 0.212 262 K C -0.459 175.782 176.600 -0.599 0.000 1.050 262 K CA 1.965 57.941 56.287 -0.519 0.000 0.927 262 K CB -1.271 30.938 32.500 -0.486 0.000 0.714 262 K HN 0.244 nan 8.250 nan 0.000 0.447 263 P HA -0.174 nan 4.420 nan 0.000 0.215 263 P C 0.831 178.033 177.300 -0.163 0.000 1.153 263 P CA 1.364 64.369 63.100 -0.159 0.000 0.853 263 P CB -0.030 31.541 31.700 -0.215 0.000 0.788 264 Y N -1.231 119.016 120.300 -0.088 0.000 2.200 264 Y HA -0.122 4.404 4.550 -0.039 0.000 0.290 264 Y C 2.282 178.143 175.900 -0.066 0.000 1.137 264 Y CA 0.778 58.848 58.100 -0.050 0.000 1.163 264 Y CB -1.307 37.124 38.460 -0.049 0.000 0.988 264 Y HN -0.125 nan 8.280 nan 0.000 0.518 265 L N -0.965 120.255 121.223 -0.005 0.000 2.017 265 L HA -0.192 4.126 4.340 -0.038 0.000 0.208 265 L C 1.894 178.749 176.870 -0.026 0.000 1.073 265 L CA 1.788 56.577 54.840 -0.084 0.000 0.745 265 L CB -0.961 40.945 42.059 -0.254 0.000 0.894 265 L HN 0.064 nan 8.230 nan 0.000 0.432 266 F N 0.025 119.924 119.950 -0.085 0.000 2.186 266 F HA -0.083 4.420 4.527 -0.039 0.000 0.299 266 F C 2.781 178.530 175.800 -0.086 0.000 1.090 266 F CA 1.328 59.185 58.000 -0.238 0.000 1.307 266 F CB -1.084 37.808 39.000 -0.179 0.000 1.019 266 F HN 0.149 nan 8.300 nan 0.000 0.489 267 R N 0.481 121.079 120.500 0.164 0.000 2.081 267 R HA -0.127 4.191 4.340 -0.038 0.000 0.235 267 R C 2.332 178.717 176.300 0.142 0.000 1.131 267 R CA 1.333 57.510 56.100 0.128 0.000 0.960 267 R CB -0.420 29.928 30.300 0.080 0.000 0.856 267 R HN 0.206 nan 8.270 nan 0.000 0.436 268 A N 0.839 123.747 122.820 0.145 0.000 1.933 268 A HA -0.123 4.174 4.320 -0.038 0.000 0.218 268 A C 2.116 179.843 177.584 0.239 0.000 1.175 268 A CA 1.254 53.392 52.037 0.169 0.000 0.628 268 A CB -0.421 18.664 19.000 0.143 0.000 0.814 268 A HN 0.358 nan 8.150 nan 0.000 0.444 269 I N -0.580 120.134 120.570 0.240 0.000 2.252 269 I HA -0.190 3.958 4.170 -0.038 0.000 0.245 269 I C 2.486 178.809 176.117 0.343 0.000 1.102 269 I CA 1.105 62.618 61.300 0.356 0.000 1.385 269 I CB -0.329 37.777 38.000 0.176 0.000 1.064 269 I HN 0.278 nan 8.210 nan 0.000 0.414 270 E N 0.956 121.295 120.200 0.232 0.000 2.058 270 E HA -0.246 4.081 4.350 -0.038 0.000 0.194 270 E C 2.036 178.784 176.600 0.247 0.000 0.997 270 E CA 1.407 57.943 56.400 0.226 0.000 0.801 270 E CB -0.277 29.526 29.700 0.171 0.000 0.746 270 E HN 0.551 nan 8.360 nan 0.000 0.450 271 E N 0.356 120.684 120.200 0.212 0.000 2.110 271 E HA -0.093 4.235 4.350 -0.038 0.000 0.193 271 E C 2.206 178.964 176.600 0.263 0.000 0.988 271 E CA 0.922 57.449 56.400 0.212 0.000 0.804 271 E CB 0.002 29.796 29.700 0.157 0.000 0.745 271 E HN 0.035 nan 8.360 nan 0.000 0.458 272 S N 0.095 115.960 115.700 0.275 0.000 2.368 272 S HA -0.142 4.306 4.470 -0.038 0.000 0.225 272 S C 1.683 176.310 174.600 0.045 0.000 1.030 272 S CA 0.962 59.302 58.200 0.233 0.000 0.999 272 S CB -0.255 63.209 63.200 0.440 0.000 0.844 272 S HN 0.325 nan 8.310 nan 0.000 0.459 273 Y N -0.279 120.025 120.300 0.007 0.000 2.293 273 Y HA -0.113 4.414 4.550 -0.037 0.000 0.291 273 Y C 2.242 178.147 175.900 0.008 0.000 1.137 273 Y CA 1.221 59.279 58.100 -0.070 0.000 1.202 273 Y CB -0.326 38.097 38.460 -0.060 0.000 0.990 273 Y HN 0.334 nan 8.280 nan 0.000 0.537 274 Y N 1.198 121.556 120.300 0.095 0.000 2.145 274 Y HA -0.239 4.312 4.550 0.000 0.000 0.286 274 Y C 2.014 177.913 175.900 -0.002 0.000 1.145 274 Y CA 1.663 59.791 58.100 0.047 0.000 1.148 274 Y CB -0.302 38.190 38.460 0.053 0.000 0.981 274 Y HN -0.082 nan 8.280 nan 0.000 0.507 275 K N -0.035 120.346 120.400 -0.032 0.000 2.211 275 K HA -0.100 4.197 4.320 -0.038 0.000 0.203 275 K C 2.074 178.554 176.600 -0.201 0.000 1.050 275 K CA 1.296 57.503 56.287 -0.133 0.000 0.945 275 K CB -0.247 32.268 32.500 0.025 0.000 0.732 275 K HN 0.372 nan 8.250 nan 0.000 0.451 276 L N 1.073 122.156 121.223 -0.233 0.000 2.046 276 L HA -0.161 4.156 4.340 -0.038 0.000 0.208 276 L C 0.286 176.966 176.870 -0.316 0.000 1.077 276 L CA 0.633 55.265 54.840 -0.345 0.000 0.747 276 L CB -0.794 40.963 42.059 -0.503 0.000 0.896 276 L HN 0.329 nan 8.230 nan 0.000 0.432 277 D N 0.728 120.973 120.400 -0.258 0.000 4.055 277 D HA -0.263 4.355 4.640 -0.038 0.000 0.198 277 D C 0.733 176.919 176.300 -0.189 0.000 1.089 277 D CA 1.135 55.007 54.000 -0.214 0.000 1.033 277 D CB -0.088 40.562 40.800 -0.250 0.000 0.876 277 D HN 0.422 nan 8.370 nan 0.000 0.468 278 K N -0.160 120.152 120.400 -0.147 0.000 3.695 278 K HA -0.288 4.010 4.320 -0.038 0.000 0.416 278 K C 0.540 177.048 176.600 -0.153 0.000 0.459 278 K CA 1.399 57.613 56.287 -0.121 0.000 1.825 278 K CB -0.985 31.451 32.500 -0.107 0.000 0.891 278 K HN 0.515 nan 8.250 nan 0.000 0.469 279 R N 1.353 121.699 120.500 -0.256 0.000 2.537 279 R HA 0.298 4.616 4.340 -0.038 0.000 0.280 279 R C -0.036 176.103 176.300 -0.268 0.000 1.058 279 R CA 0.292 56.181 56.100 -0.351 0.000 1.057 279 R CB 0.303 30.148 30.300 -0.759 0.000 0.973 279 R HN 0.164 nan 8.270 nan 0.000 0.438 280 I N 5.901 126.415 120.570 -0.093 0.000 2.382 280 I HA 0.289 4.436 4.170 -0.038 0.000 0.286 280 I C -2.020 174.216 176.117 0.198 0.000 1.002 280 I CA -2.383 58.927 61.300 0.016 0.000 1.135 280 I CB 1.998 40.026 38.000 0.047 0.000 1.288 280 I HN 0.382 nan 8.210 nan 0.000 0.448 281 P HA 0.257 nan 4.420 nan 0.000 0.281 281 P C -0.547 176.901 177.300 0.247 0.000 1.249 281 P CA -0.510 62.823 63.100 0.388 0.000 0.810 281 P CB 1.792 33.777 31.700 0.475 0.000 1.008 282 K N 0.400 120.917 120.400 0.195 0.000 2.355 282 K HA 0.366 4.663 4.320 -0.038 0.000 0.198 282 K C 0.532 177.256 176.600 0.206 0.000 1.039 282 K CA 0.010 56.394 56.287 0.161 0.000 1.075 282 K CB 0.828 33.390 32.500 0.104 0.000 0.870 282 K HN 0.516 nan 8.250 nan 0.000 0.540 283 A N 1.481 124.413 122.820 0.187 0.000 2.386 283 A HA 0.687 4.985 4.320 -0.038 0.000 0.311 283 A C -1.385 176.283 177.584 0.140 0.000 1.068 283 A CA -0.677 51.434 52.037 0.124 0.000 0.743 283 A CB 1.189 20.221 19.000 0.054 0.000 1.258 283 A HN 0.219 nan 8.150 nan 0.000 0.429 284 I N 1.168 121.718 120.570 -0.034 0.000 2.619 284 I HA 0.664 4.812 4.170 -0.038 0.000 0.292 284 I C -1.593 174.289 176.117 -0.392 0.000 1.100 284 I CA -0.552 60.643 61.300 -0.175 0.000 1.043 284 I CB 1.806 39.805 38.000 -0.001 0.000 1.239 284 I HN 0.856 nan 8.210 nan 0.000 0.420 285 H N 4.937 123.871 119.070 -0.227 0.000 2.679 285 H HA 0.538 5.070 4.556 -0.039 0.000 0.360 285 H C -1.042 174.193 175.328 -0.155 0.000 1.105 285 H CA -0.522 55.441 56.048 -0.143 0.000 1.196 285 H CB 2.300 31.993 29.762 -0.115 0.000 1.636 285 H HN 0.245 nan 8.280 nan 0.000 0.531 286 V N 4.059 123.976 119.914 0.005 0.000 2.394 286 V HA 0.328 4.425 4.120 -0.038 0.000 0.282 286 V C -0.369 175.729 176.094 0.006 0.000 1.031 286 V CA -0.620 61.671 62.300 -0.014 0.000 0.881 286 V CB 1.527 33.343 31.823 -0.013 0.000 0.982 286 V HN 0.506 nan 8.190 nan 0.000 0.451 287 V N 4.258 124.168 119.914 -0.005 0.000 2.495 287 V HA 0.855 4.953 4.120 -0.038 0.000 0.298 287 V C 0.190 176.275 176.094 -0.015 0.000 1.031 287 V CA -0.449 61.846 62.300 -0.008 0.000 0.871 287 V CB 1.673 33.488 31.823 -0.013 0.000 0.988 287 V HN 0.984 nan 8.190 nan 0.000 0.432 288 A N 4.285 127.095 122.820 -0.018 0.000 2.386 288 A HA 0.884 5.182 4.320 -0.038 0.000 0.311 288 A C -1.039 176.530 177.584 -0.025 0.000 1.068 288 A CA -0.593 51.428 52.037 -0.025 0.000 0.743 288 A CB 1.929 20.914 19.000 -0.026 0.000 1.258 288 A HN 0.626 nan 8.150 nan 0.000 0.429 289 V N 2.742 122.637 119.914 -0.031 0.000 2.384 289 V HA 0.466 4.564 4.120 -0.038 0.000 0.287 289 V C 0.811 176.887 176.094 -0.030 0.000 1.020 289 V CA -0.062 62.222 62.300 -0.027 0.000 0.850 289 V CB 1.391 33.198 31.823 -0.027 0.000 0.987 289 V HN 1.126 nan 8.190 nan 0.000 0.436 290 T N 1.060 115.599 114.554 -0.024 0.000 2.788 290 T HA 0.198 4.525 4.350 -0.038 0.000 0.287 290 T C 1.275 175.963 174.700 -0.020 0.000 1.007 290 T CA 0.045 62.132 62.100 -0.022 0.000 1.005 290 T CB 0.765 69.623 68.868 -0.017 0.000 1.012 290 T HN 0.817 nan 8.240 nan 0.000 0.530 291 E N 0.732 120.922 120.200 -0.017 0.000 2.171 291 E HA -0.234 4.093 4.350 -0.038 0.000 0.197 291 E C 0.867 177.463 176.600 -0.007 0.000 0.997 291 E CA 1.599 57.991 56.400 -0.012 0.000 0.810 291 E CB -0.480 29.214 29.700 -0.010 0.000 0.738 291 E HN 0.837 nan 8.360 nan 0.000 0.467 292 D N 1.176 121.571 120.400 -0.008 0.000 2.336 292 D HA 0.018 4.635 4.640 -0.038 0.000 0.228 292 D C 0.773 177.069 176.300 -0.006 0.000 1.120 292 D CA -0.160 53.837 54.000 -0.006 0.000 0.839 292 D CB -0.232 40.564 40.800 -0.006 0.000 0.932 292 D HN 0.361 nan 8.370 nan 0.000 0.509 293 L N -1.218 120.000 121.223 -0.009 0.000 4.291 293 L HA -0.220 4.097 4.340 -0.038 0.000 0.413 293 L C -0.025 176.838 176.870 -0.011 0.000 1.162 293 L CA 0.460 55.294 54.840 -0.010 0.000 0.961 293 L CB -1.817 40.239 42.059 -0.006 0.000 2.095 293 L HN 0.192 nan 8.230 nan 0.000 0.838 294 D N 0.909 121.302 120.400 -0.012 0.000 2.329 294 D HA 0.586 5.203 4.640 -0.038 0.000 0.246 294 D C 0.053 176.344 176.300 -0.015 0.000 1.111 294 D CA -0.101 53.891 54.000 -0.013 0.000 0.941 294 D CB 0.961 41.754 40.800 -0.012 0.000 1.169 294 D HN 0.198 nan 8.370 nan 0.000 0.441 295 I N 1.979 122.540 120.570 -0.016 0.000 2.362 295 I HA 0.285 4.432 4.170 -0.038 0.000 0.289 295 I C -0.541 175.566 176.117 -0.016 0.000 0.994 295 I CA -0.923 60.367 61.300 -0.017 0.000 1.158 295 I CB 1.813 39.801 38.000 -0.019 0.000 1.315 295 I HN 0.015 nan 8.210 nan 0.000 0.451 296 V N 4.760 124.665 119.914 -0.015 0.000 2.680 296 V HA 0.664 4.761 4.120 -0.038 0.000 0.309 296 V C -0.201 175.888 176.094 -0.008 0.000 1.052 296 V CA -0.431 61.862 62.300 -0.012 0.000 0.908 296 V CB 2.145 33.961 31.823 -0.011 0.000 1.001 296 V HN 0.887 nan 8.190 nan 0.000 0.431 297 S N 4.501 120.201 115.700 -0.001 0.000 2.564 297 S HA 0.851 5.299 4.470 -0.038 0.000 0.274 297 S C -1.263 173.354 174.600 0.027 0.000 1.124 297 S CA -1.090 57.118 58.200 0.015 0.000 0.869 297 S CB 2.731 65.941 63.200 0.018 0.000 1.105 297 S HN 0.564 nan 8.310 nan 0.000 0.472 298 R N 0.675 121.195 120.500 0.033 0.000 2.533 298 R HA 0.738 5.055 4.340 -0.038 0.000 0.288 298 R C -0.125 176.169 176.300 -0.009 0.000 1.039 298 R CA -0.360 55.748 56.100 0.014 0.000 0.909 298 R CB 1.768 32.065 30.300 -0.006 0.000 1.195 298 R HN 1.045 nan 8.270 nan 0.000 0.438 299 G N 0.792 109.553 108.800 -0.066 0.000 2.818 299 G HA2 0.758 4.695 3.960 -0.038 0.000 0.286 299 G HA3 0.758 4.695 3.960 -0.038 0.000 0.286 299 G C -1.338 173.388 174.900 -0.291 0.000 1.364 299 G CA -0.577 44.341 45.100 -0.302 0.000 0.938 299 G HN 0.361 nan 8.290 nan 0.000 0.490 300 R N -0.807 119.467 120.500 -0.377 0.000 2.566 300 R HA 0.541 4.859 4.340 -0.038 0.000 0.271 300 R C -1.574 174.524 176.300 -0.337 0.000 1.071 300 R CA -0.446 55.445 56.100 -0.348 0.000 0.915 300 R CB 1.932 31.998 30.300 -0.391 0.000 1.228 300 R HN 0.552 nan 8.270 nan 0.000 0.449 301 T N 4.239 118.596 114.554 -0.328 0.000 2.779 301 T HA 0.504 4.831 4.350 -0.038 0.000 0.280 301 T C -0.924 173.606 174.700 -0.283 0.000 0.987 301 T CA -0.208 61.784 62.100 -0.179 0.000 0.966 301 T CB 0.404 69.210 68.868 -0.103 0.000 0.933 301 T HN 0.240 nan 8.240 nan 0.000 0.442 302 F N 3.659 123.519 119.950 -0.149 0.000 2.440 302 F HA 0.419 4.924 4.527 -0.037 0.000 0.328 302 F C -1.245 174.409 175.800 -0.244 0.000 1.070 302 F CA -2.431 55.406 58.000 -0.271 0.000 1.011 302 F CB 1.211 39.867 39.000 -0.574 0.000 1.226 302 F HN 0.339 nan 8.300 nan 0.000 0.491 303 P HA -0.010 nan 4.420 nan 0.000 0.253 303 P C -0.639 176.730 177.300 0.115 0.000 1.260 303 P CA 0.935 64.072 63.100 0.062 0.000 0.800 303 P CB -0.151 31.617 31.700 0.114 0.000 1.162 304 H N -3.047 116.125 119.070 0.170 0.000 2.943 304 H HA 0.566 5.099 4.556 -0.039 0.000 0.323 304 H C -0.274 175.114 175.328 0.101 0.000 1.296 304 H CA -1.008 55.106 56.048 0.109 0.000 1.155 304 H CB 0.615 30.423 29.762 0.075 0.000 1.882 304 H HN -0.155 nan 8.280 nan 0.000 0.553 305 G N 0.243 109.194 108.800 0.250 0.000 2.527 305 G HA2 0.406 4.343 3.960 -0.038 0.000 0.248 305 G HA3 0.406 4.343 3.960 -0.038 0.000 0.248 305 G C -0.238 174.769 174.900 0.178 0.000 1.231 305 G CA -0.688 44.515 45.100 0.172 0.000 0.838 305 G HN 0.498 nan 8.290 nan 0.000 0.570 306 I N 1.626 122.259 120.570 0.104 0.000 2.312 306 I HA 0.181 4.328 4.170 -0.038 0.000 0.290 306 I C 0.909 177.104 176.117 0.131 0.000 1.008 306 I CA -0.456 60.869 61.300 0.042 0.000 1.226 306 I CB 1.418 39.485 38.000 0.113 0.000 1.371 306 I HN 0.552 nan 8.210 nan 0.000 0.468 307 S N 5.380 121.111 115.700 0.052 0.000 2.614 307 S HA 0.183 4.631 4.470 -0.038 0.000 0.265 307 S C 1.088 175.653 174.600 -0.060 0.000 1.303 307 S CA -0.587 57.628 58.200 0.024 0.000 1.000 307 S CB 1.563 64.742 63.200 -0.034 0.000 0.935 307 S HN 0.751 nan 8.310 nan 0.000 0.551 308 K N 0.384 120.623 120.400 -0.268 0.000 2.103 308 K HA -0.152 4.145 4.320 -0.038 0.000 0.207 308 K C 1.624 178.113 176.600 -0.186 0.000 1.048 308 K CA 1.507 57.443 56.287 -0.584 0.000 0.930 308 K CB -0.173 31.947 32.500 -0.632 0.000 0.716 308 K HN 0.644 nan 8.250 nan 0.000 0.444 309 E N 0.082 120.184 120.200 -0.163 0.000 2.077 309 E HA -0.125 4.202 4.350 -0.038 0.000 0.193 309 E C 2.026 178.622 176.600 -0.006 0.000 0.989 309 E CA 1.392 57.714 56.400 -0.130 0.000 0.800 309 E CB -0.464 29.148 29.700 -0.146 0.000 0.746 309 E HN 0.331 nan 8.360 nan 0.000 0.452 310 T N 1.245 115.793 114.554 -0.010 0.000 2.788 310 T HA -0.090 4.237 4.350 -0.038 0.000 0.268 310 T C 1.902 176.668 174.700 0.110 0.000 1.044 310 T CA 1.339 63.446 62.100 0.011 0.000 1.139 310 T CB -0.179 68.625 68.868 -0.107 0.000 0.867 310 T HN 0.271 nan 8.240 nan 0.000 0.454 311 A N 0.272 123.192 122.820 0.166 0.000 1.908 311 A HA -0.105 4.193 4.320 -0.038 0.000 0.218 311 A C 2.018 179.780 177.584 0.297 0.000 1.181 311 A CA 1.411 53.644 52.037 0.328 0.000 0.627 311 A CB -1.043 18.217 19.000 0.433 0.000 0.818 311 A HN 0.582 nan 8.150 nan 0.000 0.445 312 Y N 1.153 121.493 120.300 0.068 0.000 2.114 312 Y HA -0.269 4.257 4.550 -0.040 0.000 0.284 312 Y C 3.279 179.268 175.900 0.150 0.000 1.143 312 Y CA 2.151 60.278 58.100 0.045 0.000 1.135 312 Y CB -0.187 38.128 38.460 -0.242 0.000 0.980 312 Y HN 0.519 nan 8.280 nan 0.000 0.499 313 S N -0.413 115.442 115.700 0.258 0.000 2.368 313 S HA -0.223 4.224 4.470 -0.038 0.000 0.224 313 S C 1.860 176.587 174.600 0.212 0.000 1.029 313 S CA 1.425 59.749 58.200 0.206 0.000 0.988 313 S CB -0.464 62.820 63.200 0.140 0.000 0.838 313 S HN 0.416 nan 8.310 nan 0.000 0.462 314 E N 2.363 122.699 120.200 0.227 0.000 2.106 314 E HA -0.105 4.223 4.350 -0.038 0.000 0.192 314 E C 2.184 178.898 176.600 0.190 0.000 0.984 314 E CA 1.481 58.026 56.400 0.241 0.000 0.806 314 E CB -0.558 29.358 29.700 0.360 0.000 0.750 314 E HN 0.733 nan 8.360 nan 0.000 0.458 315 S N -0.794 115.027 115.700 0.202 0.000 2.382 315 S HA -0.141 4.307 4.470 -0.038 0.000 0.228 315 S C 2.109 176.781 174.600 0.121 0.000 1.027 315 S CA 1.253 59.541 58.200 0.146 0.000 0.991 315 S CB -0.680 62.618 63.200 0.165 0.000 0.823 315 S HN 0.127 nan 8.310 nan 0.000 0.469 316 V N 2.396 122.418 119.914 0.179 0.000 2.343 316 V HA -0.156 3.942 4.120 -0.038 0.000 0.247 316 V C 2.696 178.844 176.094 0.091 0.000 1.051 316 V CA 2.096 64.478 62.300 0.136 0.000 1.036 316 V CB -0.713 31.235 31.823 0.208 0.000 0.654 316 V HN 0.522 nan 8.190 nan 0.000 0.451 317 K N -0.100 120.361 120.400 0.102 0.000 2.057 317 K HA -0.095 4.203 4.320 -0.038 0.000 0.207 317 K C 2.098 178.726 176.600 0.046 0.000 1.049 317 K CA 1.293 57.624 56.287 0.073 0.000 0.931 317 K CB -0.312 32.237 32.500 0.082 0.000 0.714 317 K HN 0.353 nan 8.250 nan 0.000 0.440 318 L N 0.726 121.976 121.223 0.045 0.000 2.093 318 L HA -0.173 4.145 4.340 -0.038 0.000 0.208 318 L C 2.403 179.279 176.870 0.010 0.000 1.085 318 L CA 0.443 55.294 54.840 0.017 0.000 0.755 318 L CB -0.396 41.668 42.059 0.009 0.000 0.904 318 L HN 0.172 nan 8.230 nan 0.000 0.435 319 L N -0.297 120.934 121.223 0.013 0.000 2.056 319 L HA -0.203 4.115 4.340 -0.038 0.000 0.207 319 L C 2.487 179.358 176.870 0.002 0.000 1.078 319 L CA 1.707 56.546 54.840 -0.002 0.000 0.749 319 L CB -0.585 41.464 42.059 -0.017 0.000 0.901 319 L HN 0.232 nan 8.230 nan 0.000 0.433 320 Q N -0.411 119.397 119.800 0.013 0.000 2.124 320 Q HA -0.268 4.049 4.340 -0.038 0.000 0.202 320 Q C 2.255 178.260 176.000 0.009 0.000 0.977 320 Q CA 1.927 57.739 55.803 0.014 0.000 0.850 320 Q CB -0.228 28.525 28.738 0.025 0.000 0.901 320 Q HN 0.535 nan 8.270 nan 0.000 0.429 321 K N 1.015 121.420 120.400 0.008 0.000 2.026 321 K HA -0.160 4.137 4.320 -0.038 0.000 0.208 321 K C 1.953 178.553 176.600 -0.001 0.000 1.048 321 K CA 1.175 57.464 56.287 0.003 0.000 0.929 321 K CB -0.078 32.422 32.500 -0.001 0.000 0.713 321 K HN 0.140 nan 8.250 nan 0.000 0.439 322 I N 1.115 121.683 120.570 -0.002 0.000 2.208 322 I HA -0.313 3.834 4.170 -0.038 0.000 0.245 322 I C 2.164 178.278 176.117 -0.006 0.000 1.097 322 I CA 1.207 62.504 61.300 -0.005 0.000 1.363 322 I CB -0.221 37.775 38.000 -0.008 0.000 1.051 322 I HN 0.215 nan 8.210 nan 0.000 0.413 323 L N 0.178 121.399 121.223 -0.004 0.000 2.141 323 L HA -0.178 4.140 4.340 -0.038 0.000 0.209 323 L C 2.374 179.243 176.870 -0.002 0.000 1.094 323 L CA 1.312 56.150 54.840 -0.004 0.000 0.763 323 L CB -0.488 41.569 42.059 -0.003 0.000 0.908 323 L HN 0.275 nan 8.230 nan 0.000 0.437 324 E N -0.096 120.105 120.200 0.000 0.000 2.158 324 E HA -0.151 4.177 4.350 -0.038 0.000 0.191 324 E C 1.651 178.250 176.600 -0.001 0.000 0.982 324 E CA 0.812 57.212 56.400 0.001 0.000 0.823 324 E CB 0.124 29.826 29.700 0.003 0.000 0.766 324 E HN 0.565 nan 8.360 nan 0.000 0.468 325 E N 0.258 120.457 120.200 -0.002 0.000 2.452 325 E HA 0.041 4.369 4.350 -0.038 0.000 0.197 325 E C 0.184 176.781 176.600 -0.005 0.000 1.022 325 E CA 0.097 56.495 56.400 -0.004 0.000 0.890 325 E CB 0.557 30.255 29.700 -0.005 0.000 0.918 325 E HN 0.025 nan 8.360 nan 0.000 0.496 326 D N 0.588 120.985 120.400 -0.005 0.000 2.649 326 D HA 0.042 4.659 4.640 -0.038 0.000 0.249 326 D C -0.238 176.058 176.300 -0.006 0.000 1.112 326 D CA -0.138 53.858 54.000 -0.006 0.000 0.850 326 D CB 2.059 42.854 40.800 -0.008 0.000 1.399 326 D HN -0.076 nan 8.370 nan 0.000 0.503 327 E N 2.657 122.854 120.200 -0.006 0.000 2.442 327 E HA 0.037 4.364 4.350 -0.038 0.000 0.195 327 E C 0.184 176.780 176.600 -0.006 0.000 1.030 327 E CA -0.034 56.363 56.400 -0.005 0.000 0.869 327 E CB 0.534 30.232 29.700 -0.004 0.000 0.857 327 E HN 0.321 nan 8.360 nan 0.000 0.505 328 R N 1.171 121.666 120.500 -0.008 0.000 2.738 328 R HA 0.141 4.459 4.340 -0.038 0.000 0.268 328 R C 0.049 176.342 176.300 -0.012 0.000 1.062 328 R CA 0.117 56.212 56.100 -0.009 0.000 1.158 328 R CB 0.573 30.866 30.300 -0.010 0.000 1.046 328 R HN -0.037 nan 8.270 nan 0.000 0.493 329 K N 1.519 121.912 120.400 -0.012 0.000 2.202 329 K HA 0.227 4.525 4.320 -0.038 0.000 0.264 329 K C 0.035 176.621 176.600 -0.023 0.000 1.010 329 K CA -0.153 56.124 56.287 -0.016 0.000 0.940 329 K CB 0.689 33.180 32.500 -0.014 0.000 0.983 329 K HN 0.358 nan 8.250 nan 0.000 0.475 330 I N 2.041 122.591 120.570 -0.032 0.000 2.428 330 I HA 0.200 4.347 4.170 -0.038 0.000 0.296 330 I C 1.459 177.537 176.117 -0.064 0.000 0.985 330 I CA -0.214 61.059 61.300 -0.046 0.000 1.260 330 I CB 1.517 39.486 38.000 -0.052 0.000 1.389 330 I HN 0.687 nan 8.210 nan 0.000 0.484 331 R N 4.466 124.926 120.500 -0.067 0.000 2.164 331 R HA 0.311 4.628 4.340 -0.038 0.000 0.198 331 R C 0.230 176.458 176.300 -0.119 0.000 1.028 331 R CA 0.147 56.199 56.100 -0.080 0.000 1.083 331 R CB 0.641 30.913 30.300 -0.047 0.000 1.026 331 R HN 0.568 nan 8.270 nan 0.000 0.514 332 R N 0.180 120.622 120.500 -0.097 0.000 2.686 332 R HA 0.445 4.762 4.340 -0.038 0.000 0.286 332 R C -1.533 174.716 176.300 -0.084 0.000 0.969 332 R CA -0.811 55.229 56.100 -0.100 0.000 0.898 332 R CB 2.349 32.614 30.300 -0.058 0.000 1.183 332 R HN 0.029 nan 8.270 nan 0.000 0.456 333 I N 0.437 120.959 120.570 -0.081 0.000 2.686 333 I HA 0.738 4.885 4.170 -0.038 0.000 0.295 333 I C -0.758 175.355 176.117 -0.007 0.000 1.114 333 I CA -0.103 61.170 61.300 -0.046 0.000 1.038 333 I CB 2.331 40.299 38.000 -0.054 0.000 1.238 333 I HN 0.741 nan 8.210 nan 0.000 0.420 334 G N 4.550 113.351 108.800 0.001 0.000 2.619 334 G HA2 0.666 4.603 3.960 -0.038 0.000 0.305 334 G HA3 0.666 4.603 3.960 -0.038 0.000 0.305 334 G C -2.181 172.725 174.900 0.010 0.000 1.330 334 G CA -0.312 44.803 45.100 0.025 0.000 0.789 334 G HN 0.856 nan 8.290 nan 0.000 0.487 335 V N -0.791 119.134 119.914 0.017 0.000 3.114 335 V HA 0.947 5.044 4.120 -0.038 0.000 0.308 335 V C -1.258 174.785 176.094 -0.085 0.000 1.168 335 V CA -0.991 61.269 62.300 -0.068 0.000 1.015 335 V CB 2.287 34.060 31.823 -0.084 0.000 1.050 335 V HN 1.075 nan 8.190 nan 0.000 0.433 336 R N 3.356 123.725 120.500 -0.219 0.000 2.564 336 R HA 0.624 4.942 4.340 -0.038 0.000 0.284 336 R C -2.212 173.942 176.300 -0.242 0.000 1.031 336 R CA -0.398 55.636 56.100 -0.109 0.000 0.904 336 R CB 1.660 31.937 30.300 -0.039 0.000 1.199 336 R HN 0.595 nan 8.270 nan 0.000 0.443 337 F N 2.182 122.228 119.950 0.160 0.000 2.450 337 F HA 0.603 5.110 4.527 -0.034 0.000 0.332 337 F C 0.519 176.360 175.800 0.068 0.000 1.093 337 F CA -0.080 58.020 58.000 0.166 0.000 1.003 337 F CB 2.259 41.361 39.000 0.170 0.000 1.151 337 F HN 0.700 nan 8.300 nan 0.000 0.474 338 S N 0.017 115.759 115.700 0.070 0.000 2.843 338 S HA 0.550 4.997 4.470 -0.038 0.000 0.301 338 S C -1.060 173.274 174.600 -0.443 0.000 1.206 338 S CA -1.353 56.597 58.200 -0.418 0.000 0.875 338 S CB 1.380 64.456 63.200 -0.206 0.000 1.248 338 S HN 0.590 nan 8.310 nan 0.000 0.555 339 K N 0.525 120.634 120.400 -0.486 0.000 3.653 339 K HA -0.133 4.164 4.320 -0.038 0.000 0.275 339 K C -1.226 175.294 176.600 -0.133 0.000 0.962 339 K CA 0.298 56.445 56.287 -0.233 0.000 0.773 339 K CB -1.924 30.538 32.500 -0.063 0.000 1.463 339 K HN 0.406 nan 8.250 nan 0.000 0.450 340 F N 0.879 120.863 119.950 0.056 0.000 2.459 340 F HA 0.238 4.752 4.527 -0.021 0.000 0.346 340 F C 1.807 177.628 175.800 0.035 0.000 1.128 340 F CA -0.820 57.204 58.000 0.040 0.000 1.268 340 F CB 0.239 39.252 39.000 0.022 0.000 1.161 340 F HN 0.039 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.713 120.570 0.239 0.000 2.984 341 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 341 I CA 0.000 61.384 61.300 0.140 0.000 1.566 341 I CB 0.000 38.065 38.000 0.109 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494