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 1s97_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 I N 5.171 125.793 120.570 0.086 0.000 2.362 2 I HA 0.551 4.722 4.170 0.001 0.000 0.289 2 I C -0.717 175.514 176.117 0.189 0.000 0.994 2 I CA -1.008 60.392 61.300 0.167 0.000 1.158 2 I CB 1.900 39.972 38.000 0.120 0.000 1.315 2 I HN 0.369 nan 8.210 nan 0.000 0.451 3 V N 7.423 127.479 119.914 0.236 0.000 2.448 3 V HA 0.385 4.505 4.120 0.001 0.000 0.295 3 V C -0.277 175.963 176.094 0.243 0.000 1.025 3 V CA -0.621 61.821 62.300 0.236 0.000 0.859 3 V CB 2.229 34.208 31.823 0.261 0.000 0.988 3 V HN 0.513 nan 8.190 nan 0.000 0.431 4 L N 5.912 127.262 121.223 0.213 0.000 2.294 4 L HA 0.605 4.946 4.340 0.001 0.000 0.283 4 L C -1.089 175.885 176.870 0.175 0.000 1.015 4 L CA -0.459 54.479 54.840 0.163 0.000 0.831 4 L CB 0.866 42.976 42.059 0.084 0.000 1.217 4 L HN 0.639 nan 8.230 nan 0.000 0.420 5 F N 5.887 125.836 119.950 -0.002 0.000 2.408 5 F HA 0.611 5.138 4.527 0.001 0.000 0.344 5 F C -0.852 174.842 175.800 -0.177 0.000 1.112 5 F CA -0.475 57.427 58.000 -0.163 0.000 1.096 5 F CB 1.444 40.327 39.000 -0.195 0.000 1.129 5 F HN 0.104 nan 8.300 nan 0.000 0.486 6 V N 5.083 124.368 119.914 -1.049 0.000 2.555 6 V HA 0.380 4.501 4.120 0.001 0.000 0.302 6 V C -1.183 174.151 176.094 -1.266 0.000 1.038 6 V CA -0.653 61.148 62.300 -0.831 0.000 0.887 6 V CB 1.723 33.316 31.823 -0.382 0.000 0.991 6 V HN 0.682 nan 8.190 nan 0.000 0.434 7 D N 3.273 123.212 120.400 -0.769 0.000 2.479 7 D HA 0.393 5.033 4.640 0.001 0.000 0.246 7 D C -0.772 175.377 176.300 -0.251 0.000 1.336 7 D CA -0.419 53.201 54.000 -0.634 0.000 0.967 7 D CB 0.920 41.492 40.800 -0.379 0.000 1.275 7 D HN 0.136 nan 8.370 nan 0.000 0.577 8 F N 1.636 121.349 119.950 -0.394 0.000 2.572 8 F HA 0.167 4.694 4.527 0.001 0.000 0.370 8 F C 1.338 176.998 175.800 -0.234 0.000 1.103 8 F CA -0.567 57.221 58.000 -0.352 0.000 1.286 8 F CB 0.137 38.786 39.000 -0.586 0.000 1.105 8 F HN 0.156 nan 8.300 nan 0.000 0.583 9 D N 3.175 123.546 120.400 -0.048 0.000 2.350 9 D HA 0.021 4.662 4.640 0.001 0.000 0.249 9 D C 0.513 176.605 176.300 -0.347 0.000 1.119 9 D CA -0.054 53.867 54.000 -0.131 0.000 0.886 9 D CB 0.322 41.007 40.800 -0.193 0.000 1.195 9 D HN 0.664 nan 8.370 nan 0.000 0.437 10 Y N 0.114 120.512 120.300 0.164 0.000 2.935 10 Y HA -0.358 4.193 4.550 0.001 0.000 0.218 10 Y C 0.865 176.797 175.900 0.053 0.000 1.121 10 Y CA -0.348 57.793 58.100 0.068 0.000 1.022 10 Y CB -2.537 35.973 38.460 0.085 0.000 1.179 10 Y HN 0.298 nan 8.280 nan 0.000 0.541 11 F N 1.120 120.949 119.950 -0.202 0.000 2.050 11 F HA -0.389 4.138 4.527 0.001 0.000 0.294 11 F C 2.162 177.856 175.800 -0.176 0.000 1.113 11 F CA 2.348 60.230 58.000 -0.198 0.000 1.225 11 F CB -0.958 37.946 39.000 -0.160 0.000 0.953 11 F HN 0.337 nan 8.300 nan 0.000 0.501 12 Y N -0.002 120.030 120.300 -0.448 0.000 2.207 12 Y HA -0.120 4.431 4.550 0.001 0.000 0.287 12 Y C 2.590 178.152 175.900 -0.564 0.000 1.156 12 Y CA 0.754 58.266 58.100 -0.980 0.000 1.182 12 Y CB -1.860 36.157 38.460 -0.738 0.000 0.979 12 Y HN 0.177 nan 8.280 nan 0.000 0.521 13 A N -0.283 122.521 122.820 -0.027 0.000 1.872 13 A HA -0.220 4.100 4.320 0.001 0.000 0.214 13 A C 2.276 179.949 177.584 0.150 0.000 1.187 13 A CA 1.553 53.653 52.037 0.106 0.000 0.614 13 A CB -0.851 18.280 19.000 0.219 0.000 0.826 13 A HN 0.468 nan 8.150 nan 0.000 0.442 14 Q N -0.251 119.664 119.800 0.191 0.000 2.135 14 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 14 Q C 2.041 178.040 176.000 -0.002 0.000 0.981 14 Q CA 1.899 57.764 55.803 0.102 0.000 0.856 14 Q CB -0.254 28.360 28.738 -0.207 0.000 0.902 14 Q HN 0.448 nan 8.270 nan 0.000 0.425 15 V N 1.323 121.148 119.914 -0.147 0.000 2.287 15 V HA -0.268 3.853 4.120 0.001 0.000 0.248 15 V C 2.210 178.314 176.094 0.015 0.000 1.053 15 V CA 1.979 64.209 62.300 -0.116 0.000 1.027 15 V CB -0.569 31.099 31.823 -0.258 0.000 0.646 15 V HN 0.380 nan 8.190 nan 0.000 0.447 16 E N -0.058 120.168 120.200 0.042 0.000 2.118 16 E HA -0.243 4.107 4.350 0.001 0.000 0.195 16 E C 2.201 178.841 176.600 0.068 0.000 0.992 16 E CA 1.308 57.761 56.400 0.089 0.000 0.804 16 E CB -0.236 29.523 29.700 0.100 0.000 0.741 16 E HN 0.702 nan 8.360 nan 0.000 0.458 17 E N 0.208 120.450 120.200 0.071 0.000 2.072 17 E HA -0.110 4.241 4.350 0.001 0.000 0.191 17 E C 2.245 178.878 176.600 0.054 0.000 0.985 17 E CA 0.934 57.378 56.400 0.073 0.000 0.801 17 E CB 0.101 29.869 29.700 0.113 0.000 0.750 17 E HN 0.053 nan 8.360 nan 0.000 0.452 18 V N 1.779 121.721 119.914 0.045 0.000 2.295 18 V HA -0.243 3.878 4.120 0.001 0.000 0.246 18 V C 2.264 178.377 176.094 0.033 0.000 1.049 18 V CA 1.374 63.693 62.300 0.033 0.000 1.024 18 V CB -0.427 31.410 31.823 0.024 0.000 0.648 18 V HN 0.317 nan 8.190 nan 0.000 0.447 19 L N 0.074 121.320 121.223 0.039 0.000 2.465 19 L HA 0.037 4.378 4.340 0.001 0.000 0.224 19 L C 0.845 177.735 176.870 0.033 0.000 1.145 19 L CA 0.938 55.800 54.840 0.036 0.000 0.834 19 L CB -0.420 41.665 42.059 0.044 0.000 0.944 19 L HN 0.441 nan 8.230 nan 0.000 0.451 20 N N -0.592 118.130 118.700 0.037 0.000 2.732 20 N HA 0.184 4.924 4.740 0.001 0.000 0.247 20 N C -2.183 173.347 175.510 0.033 0.000 1.305 20 N CA -1.374 51.695 53.050 0.033 0.000 0.762 20 N CB 1.401 39.908 38.487 0.035 0.000 1.361 20 N HN -0.272 nan 8.380 nan 0.000 0.545 21 P HA -0.083 nan 4.420 nan 0.000 0.218 21 P C 1.002 178.318 177.300 0.028 0.000 1.146 21 P CA 1.125 64.242 63.100 0.029 0.000 0.813 21 P CB 0.415 32.128 31.700 0.023 0.000 0.778 22 S N -1.037 114.678 115.700 0.025 0.000 2.469 22 S HA -0.069 4.401 4.470 0.001 0.000 0.238 22 S C 1.601 176.215 174.600 0.024 0.000 0.998 22 S CA 0.838 59.051 58.200 0.023 0.000 0.957 22 S CB -0.867 62.345 63.200 0.020 0.000 0.764 22 S HN 0.203 nan 8.310 nan 0.000 0.514 23 L N 0.720 121.959 121.223 0.028 0.000 2.313 23 L HA 0.091 4.432 4.340 0.001 0.000 0.214 23 L C 1.175 178.061 176.870 0.027 0.000 1.119 23 L CA 0.374 55.230 54.840 0.026 0.000 0.809 23 L CB -0.380 41.698 42.059 0.032 0.000 0.933 23 L HN 0.166 nan 8.230 nan 0.000 0.449 24 K N 0.846 121.267 120.400 0.034 0.000 2.530 24 K HA 0.057 4.378 4.320 0.001 0.000 0.280 24 K C 1.158 177.775 176.600 0.027 0.000 1.004 24 K CA 0.972 57.282 56.287 0.038 0.000 1.071 24 K CB 0.264 32.787 32.500 0.039 0.000 0.876 24 K HN 0.255 nan 8.250 nan 0.000 0.487 25 G N 3.469 112.283 108.800 0.024 0.000 2.383 25 G HA2 -0.287 3.673 3.960 0.001 0.000 0.229 25 G HA3 -0.287 3.673 3.960 0.001 0.000 0.229 25 G C -0.315 174.595 174.900 0.016 0.000 1.089 25 G CA 0.279 45.390 45.100 0.019 0.000 0.640 25 G HN 0.595 nan 8.290 nan 0.000 0.510 26 K N 2.330 122.737 120.400 0.011 0.000 2.098 26 K HA 0.510 4.831 4.320 0.001 0.000 0.261 26 K C -2.454 174.137 176.600 -0.015 0.000 0.987 26 K CA -1.660 54.631 56.287 0.007 0.000 0.916 26 K CB 1.522 34.024 32.500 0.004 0.000 1.039 26 K HN 0.133 nan 8.250 nan 0.000 0.455 27 P HA 0.040 nan 4.420 nan 0.000 0.271 27 P C -0.754 176.482 177.300 -0.107 0.000 1.220 27 P CA -0.170 62.899 63.100 -0.052 0.000 0.768 27 P CB 0.763 32.459 31.700 -0.007 0.000 0.848 28 V N 4.584 124.425 119.914 -0.121 0.000 2.495 28 V HA 0.291 4.411 4.120 0.001 0.000 0.298 28 V C 0.194 176.200 176.094 -0.147 0.000 1.031 28 V CA -0.666 61.561 62.300 -0.121 0.000 0.871 28 V CB 2.238 34.034 31.823 -0.044 0.000 0.988 28 V HN 0.264 nan 8.190 nan 0.000 0.432 29 V N 5.376 125.165 119.914 -0.209 0.000 2.325 29 V HA 0.348 4.469 4.120 0.001 0.000 0.280 29 V C -0.154 175.938 176.094 -0.004 0.000 1.016 29 V CA -0.646 61.559 62.300 -0.159 0.000 0.818 29 V CB 1.611 33.219 31.823 -0.358 0.000 1.019 29 V HN 0.599 nan 8.190 nan 0.000 0.434 30 V N 4.290 124.238 119.914 0.056 0.000 2.455 30 V HA 0.327 4.448 4.120 0.001 0.000 0.273 30 V C 0.330 176.489 176.094 0.108 0.000 1.045 30 V CA -0.006 62.370 62.300 0.126 0.000 0.976 30 V CB 0.698 32.611 31.823 0.150 0.000 0.993 30 V HN 1.006 nan 8.190 nan 0.000 0.475 31 C N 4.208 123.569 119.300 0.103 0.000 2.822 31 C HA 0.766 5.226 4.460 0.001 0.000 0.341 31 C C 0.058 175.009 174.990 -0.065 0.000 1.301 31 C CA -0.804 58.170 59.018 -0.072 0.000 1.706 31 C CB 1.942 29.444 27.740 -0.396 0.000 2.178 31 C HN 0.536 nan 8.230 nan 0.000 0.481 32 V N 1.573 121.376 119.914 -0.185 0.000 2.305 32 V HA 0.298 4.418 4.120 0.001 0.000 0.275 32 V C -0.953 175.032 176.094 -0.181 0.000 1.020 32 V CA -0.039 62.218 62.300 -0.070 0.000 0.811 32 V CB 0.038 31.844 31.823 -0.028 0.000 1.031 32 V HN 0.682 nan 8.190 nan 0.000 0.439 33 F N 3.119 123.060 119.950 -0.015 0.000 2.466 33 F HA 0.148 4.675 4.527 0.001 0.000 0.363 33 F C 1.824 177.582 175.800 -0.070 0.000 1.109 33 F CA 0.182 58.149 58.000 -0.055 0.000 1.161 33 F CB 1.272 40.247 39.000 -0.042 0.000 1.117 33 F HN 0.598 nan 8.300 nan 0.000 0.539 34 S N 1.750 117.438 115.700 -0.020 0.000 2.522 34 S HA 0.107 4.578 4.470 0.001 0.000 0.227 34 S C 1.765 176.344 174.600 -0.035 0.000 0.986 34 S CA 0.239 58.412 58.200 -0.045 0.000 0.929 34 S CB -0.431 62.698 63.200 -0.118 0.000 0.769 34 S HN 1.144 nan 8.310 nan 0.000 0.529 35 G N 1.799 110.581 108.800 -0.030 0.000 2.203 35 G HA2 -0.333 3.628 3.960 0.001 0.000 0.263 35 G HA3 -0.333 3.628 3.960 0.001 0.000 0.263 35 G C 0.797 175.669 174.900 -0.046 0.000 1.012 35 G CA 0.610 45.698 45.100 -0.020 0.000 0.749 35 G HN 0.586 nan 8.290 nan 0.000 0.512 36 R N -1.174 119.234 120.500 -0.153 0.000 2.246 36 R HA 0.434 4.775 4.340 0.001 0.000 0.199 36 R C 0.822 177.165 176.300 0.071 0.000 0.984 36 R CA 1.329 57.391 56.100 -0.062 0.000 1.015 36 R CB 0.103 30.357 30.300 -0.076 0.000 0.930 36 R HN 0.940 nan 8.270 nan 0.000 0.475 37 F N -3.608 116.364 119.950 0.037 0.000 3.132 37 F HA 0.230 4.757 4.527 0.001 0.000 0.331 37 F C -1.437 174.387 175.800 0.042 0.000 1.108 37 F CA -1.572 56.446 58.000 0.030 0.000 0.858 37 F CB 0.533 39.542 39.000 0.016 0.000 1.420 37 F HN -0.396 nan 8.300 nan 0.000 0.454 38 E N 2.236 122.697 120.200 0.436 0.000 2.905 38 E HA -0.014 4.336 4.350 0.001 0.000 0.240 38 E C -0.243 176.512 176.600 0.259 0.000 0.990 38 E CA 1.753 58.320 56.400 0.279 0.000 0.954 38 E CB -0.346 29.489 29.700 0.225 0.000 0.908 38 E HN 0.679 nan 8.360 nan 0.000 0.532 39 D N 0.924 121.401 120.400 0.128 0.000 2.983 39 D HA -0.181 4.460 4.640 0.001 0.000 0.225 39 D C 0.011 176.241 176.300 -0.116 0.000 1.174 39 D CA 1.317 55.388 54.000 0.117 0.000 0.831 39 D CB -1.473 39.383 40.800 0.095 0.000 1.104 39 D HN 0.500 nan 8.370 nan 0.000 0.421 40 S N -0.762 114.631 115.700 -0.512 0.000 2.579 40 S HA 0.562 5.032 4.470 0.001 0.000 0.275 40 S C 0.936 175.284 174.600 -0.419 0.000 1.345 40 S CA 0.586 58.227 58.200 -0.932 0.000 1.031 40 S CB 2.321 64.456 63.200 -1.775 0.000 0.892 40 S HN 1.109 nan 8.310 nan 0.000 0.529 41 G N 0.283 108.897 108.800 -0.310 0.000 2.331 41 G HA2 0.518 4.478 3.960 0.001 0.000 0.479 41 G HA3 0.518 4.478 3.960 0.001 0.000 0.479 41 G C -0.725 174.061 174.900 -0.190 0.000 1.262 41 G CA -0.247 44.713 45.100 -0.233 0.000 1.029 41 G HN 1.865 nan 8.290 nan 0.000 0.487 42 A N -1.504 121.210 122.820 -0.178 0.000 2.527 42 A HA 0.892 5.212 4.320 0.001 0.000 0.293 42 A C -0.265 177.252 177.584 -0.113 0.000 1.117 42 A CA -0.098 51.869 52.037 -0.116 0.000 0.723 42 A CB 1.797 20.762 19.000 -0.057 0.000 1.313 42 A HN 1.923 nan 8.150 nan 0.000 0.411 43 V N 1.182 121.064 119.914 -0.053 0.000 2.614 43 V HA 0.401 4.522 4.120 0.001 0.000 0.291 43 V C 1.256 177.362 176.094 0.021 0.000 1.049 43 V CA 0.921 63.214 62.300 -0.012 0.000 1.038 43 V CB 1.063 32.896 31.823 0.018 0.000 0.980 43 V HN 1.215 nan 8.190 nan 0.000 0.481 44 A N 4.005 126.863 122.820 0.063 0.000 2.035 44 A HA 0.425 4.745 4.320 0.001 0.000 0.208 44 A C 0.798 178.479 177.584 0.162 0.000 1.206 44 A CA 0.518 52.636 52.037 0.135 0.000 0.773 44 A CB 0.464 19.578 19.000 0.190 0.000 0.878 44 A HN 0.739 nan 8.150 nan 0.000 0.469 45 T N -0.889 113.742 114.554 0.129 0.000 3.486 45 T HA 0.557 4.908 4.350 0.001 0.000 0.375 45 T C -1.110 173.610 174.700 0.035 0.000 1.459 45 T CA 0.075 62.218 62.100 0.070 0.000 1.151 45 T CB 1.351 70.260 68.868 0.068 0.000 1.336 45 T HN 0.879 nan 8.240 nan 0.000 0.477 46 A N 2.925 125.730 122.820 -0.026 0.000 2.413 46 A HA 0.866 5.187 4.320 0.001 0.000 0.307 46 A C 0.119 177.611 177.584 -0.154 0.000 1.087 46 A CA -1.091 50.900 52.037 -0.077 0.000 0.750 46 A CB 0.980 19.924 19.000 -0.095 0.000 1.296 46 A HN 0.958 nan 8.150 nan 0.000 0.423 47 N N -0.171 118.388 118.700 -0.235 0.000 2.322 47 N HA 0.150 4.891 4.740 0.001 0.000 0.270 47 N C 0.196 175.391 175.510 -0.526 0.000 1.286 47 N CA -0.310 52.390 53.050 -0.582 0.000 0.948 47 N CB 0.268 38.364 38.487 -0.651 0.000 1.164 47 N HN 0.540 nan 8.380 nan 0.000 0.551 48 Y N -0.522 119.403 120.300 -0.626 0.000 2.242 48 Y HA -0.094 4.456 4.550 0.001 0.000 0.291 48 Y C 2.175 177.931 175.900 -0.240 0.000 1.137 48 Y CA 1.198 59.104 58.100 -0.323 0.000 1.181 48 Y CB -0.300 38.010 38.460 -0.250 0.000 0.989 48 Y HN 0.623 nan 8.280 nan 0.000 0.527 49 E N -0.351 119.795 120.200 -0.090 0.000 2.267 49 E HA -0.180 4.171 4.350 0.001 0.000 0.197 49 E C 2.113 178.702 176.600 -0.019 0.000 0.998 49 E CA 1.123 57.495 56.400 -0.046 0.000 0.830 49 E CB -0.237 29.460 29.700 -0.005 0.000 0.751 49 E HN 0.463 nan 8.360 nan 0.000 0.491 50 A N 0.021 122.794 122.820 -0.078 0.000 1.924 50 A HA 0.046 4.366 4.320 0.001 0.000 0.211 50 A C 1.890 179.433 177.584 -0.067 0.000 1.198 50 A CA 0.421 52.450 52.037 -0.014 0.000 0.657 50 A CB 0.005 18.960 19.000 -0.075 0.000 0.852 50 A HN 0.034 nan 8.150 nan 0.000 0.454 51 R N 0.457 120.835 120.500 -0.204 0.000 2.152 51 R HA -0.077 4.264 4.340 0.001 0.000 0.232 51 R C 1.814 177.985 176.300 -0.216 0.000 1.117 51 R CA 1.373 57.336 56.100 -0.229 0.000 0.981 51 R CB -0.242 29.811 30.300 -0.410 0.000 0.870 51 R HN 0.470 nan 8.270 nan 0.000 0.451 52 K N -0.163 120.050 120.400 -0.312 0.000 2.152 52 K HA -0.128 4.193 4.320 0.001 0.000 0.206 52 K C 0.833 177.103 176.600 -0.549 0.000 1.048 52 K CA 1.198 57.196 56.287 -0.481 0.000 0.933 52 K CB 0.002 32.042 32.500 -0.767 0.000 0.721 52 K HN 0.151 nan 8.250 nan 0.000 0.447 53 F N -0.665 119.267 119.950 -0.030 0.000 2.641 53 F HA 0.263 4.790 4.527 0.001 0.000 0.302 53 F C 1.323 177.113 175.800 -0.018 0.000 1.098 53 F CA 0.051 58.041 58.000 -0.018 0.000 1.318 53 F CB 0.811 39.804 39.000 -0.011 0.000 1.035 53 F HN 0.140 nan 8.300 nan 0.000 0.551 54 G N -0.077 108.762 108.800 0.065 0.000 2.175 54 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 54 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 54 G C 0.041 174.962 174.900 0.034 0.000 0.982 54 G CA -0.022 45.102 45.100 0.040 0.000 0.641 54 G HN 0.099 nan 8.290 nan 0.000 0.527 55 V N 2.734 122.678 119.914 0.049 0.000 2.397 55 V HA 0.498 4.618 4.120 0.001 0.000 0.262 55 V C 0.663 176.747 176.094 -0.018 0.000 1.047 55 V CA 1.025 63.347 62.300 0.037 0.000 1.003 55 V CB 0.377 32.234 31.823 0.056 0.000 1.037 55 V HN 0.712 nan 8.190 nan 0.000 0.480 56 K N 3.855 124.245 120.400 -0.015 0.000 2.466 56 K HA 0.900 5.220 4.320 0.001 0.000 0.260 56 K C -0.430 176.160 176.600 -0.016 0.000 1.011 56 K CA -0.968 55.295 56.287 -0.040 0.000 0.871 56 K CB 1.853 34.320 32.500 -0.055 0.000 1.404 56 K HN 0.431 nan 8.250 nan 0.000 0.450 57 A N 0.127 122.937 122.820 -0.017 0.000 2.565 57 A HA 0.412 4.732 4.320 0.001 0.000 0.237 57 A C 1.208 178.795 177.584 0.004 0.000 1.053 57 A CA 1.217 53.257 52.037 0.005 0.000 0.755 57 A CB -1.166 17.840 19.000 0.011 0.000 0.980 57 A HN 1.343 nan 8.150 nan 0.000 0.506 58 G N 1.221 110.026 108.800 0.009 0.000 2.313 58 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 58 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 58 G C 0.466 175.367 174.900 0.001 0.000 1.023 58 G CA 0.118 45.221 45.100 0.004 0.000 0.626 58 G HN 1.909 nan 8.290 nan 0.000 0.503 59 I N 0.495 121.067 120.570 0.003 0.000 2.764 59 I HA 0.676 4.847 4.170 0.001 0.000 0.294 59 I C -2.299 173.818 176.117 -0.001 0.000 1.045 59 I CA -2.281 59.023 61.300 0.006 0.000 1.340 59 I CB 0.996 39.005 38.000 0.016 0.000 1.436 59 I HN -0.057 nan 8.210 nan 0.000 0.567 60 P HA 0.189 nan 4.420 nan 0.000 0.269 60 P C 0.610 177.900 177.300 -0.017 0.000 1.209 60 P CA 0.027 63.123 63.100 -0.006 0.000 0.776 60 P CB 0.701 32.416 31.700 0.026 0.000 0.876 61 I N 2.170 122.698 120.570 -0.070 0.000 2.286 61 I HA -0.219 3.951 4.170 0.001 0.000 0.248 61 I C 2.039 178.113 176.117 -0.072 0.000 1.115 61 I CA 1.408 62.647 61.300 -0.103 0.000 1.392 61 I CB -0.457 37.390 38.000 -0.254 0.000 1.065 61 I HN 0.234 nan 8.210 nan 0.000 0.418 62 V N -1.654 118.250 119.914 -0.015 0.000 2.594 62 V HA -0.160 3.961 4.120 0.001 0.000 0.253 62 V C 2.192 178.291 176.094 0.008 0.000 1.069 62 V CA 1.482 63.788 62.300 0.011 0.000 1.082 62 V CB -0.722 31.152 31.823 0.084 0.000 0.680 62 V HN 0.337 nan 8.190 nan 0.000 0.469 63 E N 1.372 121.584 120.200 0.021 0.000 2.112 63 E HA 0.045 4.395 4.350 0.001 0.000 0.190 63 E C 2.442 179.070 176.600 0.046 0.000 0.979 63 E CA 1.496 57.913 56.400 0.029 0.000 0.814 63 E CB -0.598 29.119 29.700 0.029 0.000 0.762 63 E HN 0.662 nan 8.360 nan 0.000 0.460 64 A N 1.891 124.752 122.820 0.068 0.000 1.908 64 A HA -0.206 4.115 4.320 0.001 0.000 0.218 64 A C 2.101 179.789 177.584 0.173 0.000 1.181 64 A CA 1.597 53.721 52.037 0.145 0.000 0.627 64 A CB -0.388 18.762 19.000 0.249 0.000 0.818 64 A HN 0.097 nan 8.150 nan 0.000 0.445 65 K N -0.363 120.073 120.400 0.059 0.000 2.147 65 K HA -0.122 4.198 4.320 0.001 0.000 0.205 65 K C 1.962 178.581 176.600 0.032 0.000 1.049 65 K CA 1.496 57.783 56.287 -0.001 0.000 0.936 65 K CB -0.118 32.280 32.500 -0.171 0.000 0.722 65 K HN 0.462 nan 8.250 nan 0.000 0.446 66 K N 0.352 120.767 120.400 0.025 0.000 2.155 66 K HA -0.033 4.288 4.320 0.001 0.000 0.203 66 K C 1.988 178.600 176.600 0.019 0.000 1.052 66 K CA 0.942 57.239 56.287 0.017 0.000 0.948 66 K CB 0.060 32.568 32.500 0.013 0.000 0.728 66 K HN 0.112 nan 8.250 nan 0.000 0.448 67 I N 0.431 121.024 120.570 0.039 0.000 2.235 67 I HA -0.137 4.034 4.170 0.001 0.000 0.241 67 I C 0.865 176.981 176.117 -0.003 0.000 1.085 67 I CA 0.954 62.269 61.300 0.026 0.000 1.378 67 I CB 0.209 38.246 38.000 0.063 0.000 1.076 67 I HN 0.001 nan 8.210 nan 0.000 0.415 68 L N 2.365 123.625 121.223 0.062 0.000 2.556 68 L HA 0.260 4.601 4.340 0.001 0.000 0.243 68 L C -1.650 175.315 176.870 0.158 0.000 1.331 68 L CA -1.104 53.768 54.840 0.052 0.000 0.927 68 L CB 0.967 43.059 42.059 0.055 0.000 1.219 68 L HN -0.070 nan 8.230 nan 0.000 0.490 69 P HA -0.141 nan 4.420 nan 0.000 0.221 69 P C 0.327 177.720 177.300 0.155 0.000 1.145 69 P CA 1.224 64.391 63.100 0.111 0.000 0.795 69 P CB 0.325 32.050 31.700 0.041 0.000 0.775 70 N N -0.560 118.209 118.700 0.116 0.000 2.238 70 N HA 0.205 4.945 4.740 0.001 0.000 0.222 70 N C 0.640 176.203 175.510 0.088 0.000 1.133 70 N CA -0.106 53.003 53.050 0.098 0.000 0.854 70 N CB 0.570 39.080 38.487 0.040 0.000 1.041 70 N HN 0.122 nan 8.380 nan 0.000 0.510 71 A N 0.462 123.345 122.820 0.105 0.000 2.313 71 A HA 0.399 4.720 4.320 0.001 0.000 0.261 71 A C 0.413 177.918 177.584 -0.130 0.000 1.090 71 A CA -0.240 51.740 52.037 -0.094 0.000 0.807 71 A CB 0.611 19.429 19.000 -0.303 0.000 1.055 71 A HN 0.005 nan 8.150 nan 0.000 0.492 72 V N 1.379 121.175 119.914 -0.197 0.000 2.432 72 V HA 0.204 4.324 4.120 0.001 0.000 0.271 72 V C -1.018 174.941 176.094 -0.224 0.000 1.046 72 V CA 0.198 62.445 62.300 -0.088 0.000 0.945 72 V CB -0.224 31.578 31.823 -0.036 0.000 0.992 72 V HN 0.640 nan 8.190 nan 0.000 0.471 73 Y N 5.780 126.144 120.300 0.107 0.000 2.342 73 Y HA 0.641 5.192 4.550 0.001 0.000 0.338 73 Y C 0.079 176.102 175.900 0.205 0.000 0.965 73 Y CA -0.464 57.739 58.100 0.173 0.000 1.159 73 Y CB 1.255 39.859 38.460 0.241 0.000 1.157 73 Y HN 0.434 nan 8.280 nan 0.000 0.486 74 L N 6.438 127.842 121.223 0.301 0.000 2.362 74 L HA 0.600 4.941 4.340 0.001 0.000 0.271 74 L C -2.434 174.654 176.870 0.363 0.000 1.002 74 L CA -2.347 52.650 54.840 0.262 0.000 0.818 74 L CB 2.423 44.582 42.059 0.166 0.000 1.298 74 L HN 0.372 nan 8.230 nan 0.000 0.420 75 P HA 0.128 nan 4.420 nan 0.000 0.277 75 P C -0.713 176.714 177.300 0.211 0.000 1.240 75 P CA -0.583 62.726 63.100 0.348 0.000 0.798 75 P CB 0.854 32.666 31.700 0.187 0.000 0.979 76 M N 2.519 122.224 119.600 0.176 0.000 2.250 76 M HA 0.015 4.495 4.480 0.001 0.000 0.337 76 M C 1.012 177.292 176.300 -0.034 0.000 1.161 76 M CA 1.121 56.489 55.300 0.113 0.000 1.088 76 M CB -0.515 32.115 32.600 0.050 0.000 1.639 76 M HN 0.335 nan 8.290 nan 0.000 0.447 77 R N 2.264 122.595 120.500 -0.280 0.000 2.674 77 R HA 0.088 4.428 4.340 0.001 0.000 0.270 77 R C 0.751 176.351 176.300 -1.165 0.000 1.492 77 R CA -0.377 55.370 56.100 -0.588 0.000 1.624 77 R CB 0.585 30.587 30.300 -0.497 0.000 1.307 77 R HN 0.491 nan 8.270 nan 0.000 0.683 78 K N 1.550 121.578 120.400 -0.620 0.000 2.089 78 K HA -0.219 4.102 4.320 0.001 0.000 0.210 78 K C 1.034 177.475 176.600 -0.265 0.000 1.048 78 K CA 2.005 58.063 56.287 -0.381 0.000 0.926 78 K CB 0.312 32.736 32.500 -0.127 0.000 0.714 78 K HN 0.209 nan 8.250 nan 0.000 0.448 79 E N -0.293 119.782 120.200 -0.209 0.000 2.085 79 E HA -0.129 4.221 4.350 0.001 0.000 0.194 79 E C 2.007 178.545 176.600 -0.104 0.000 0.994 79 E CA 1.452 57.801 56.400 -0.085 0.000 0.801 79 E CB -0.347 29.331 29.700 -0.036 0.000 0.743 79 E HN 0.110 nan 8.360 nan 0.000 0.453 80 V N 0.595 120.360 119.914 -0.248 0.000 2.332 80 V HA -0.278 3.843 4.120 0.001 0.000 0.248 80 V C 1.857 177.939 176.094 -0.021 0.000 1.055 80 V CA 1.783 63.983 62.300 -0.167 0.000 1.038 80 V CB -0.684 30.993 31.823 -0.243 0.000 0.651 80 V HN 0.268 nan 8.190 nan 0.000 0.450 81 Y N -0.033 120.256 120.300 -0.019 0.000 2.224 81 Y HA -0.152 4.398 4.550 0.001 0.000 0.289 81 Y C 2.682 178.712 175.900 0.217 0.000 1.146 81 Y CA 0.595 58.698 58.100 0.004 0.000 1.182 81 Y CB -1.070 37.368 38.460 -0.036 0.000 0.983 81 Y HN 0.231 nan 8.280 nan 0.000 0.524 82 Q N 0.484 120.456 119.800 0.287 0.000 2.084 82 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 82 Q C 2.118 178.248 176.000 0.215 0.000 0.978 82 Q CA 1.462 57.420 55.803 0.259 0.000 0.844 82 Q CB -0.305 28.526 28.738 0.155 0.000 0.898 82 Q HN 0.652 nan 8.270 nan 0.000 0.426 83 Q N -0.457 119.435 119.800 0.153 0.000 2.079 83 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 83 Q C 2.246 178.337 176.000 0.151 0.000 0.974 83 Q CA 1.378 57.253 55.803 0.120 0.000 0.840 83 Q CB 0.023 28.806 28.738 0.075 0.000 0.898 83 Q HN 0.165 nan 8.270 nan 0.000 0.430 84 V N 0.436 120.470 119.914 0.200 0.000 2.295 84 V HA -0.273 3.848 4.120 0.001 0.000 0.246 84 V C 2.360 178.624 176.094 0.283 0.000 1.049 84 V CA 1.952 64.385 62.300 0.222 0.000 1.024 84 V CB -0.707 31.271 31.823 0.259 0.000 0.648 84 V HN 0.368 nan 8.190 nan 0.000 0.447 85 S N -0.297 115.677 115.700 0.456 0.000 2.370 85 S HA -0.221 4.249 4.470 0.001 0.000 0.226 85 S C 2.216 176.954 174.600 0.229 0.000 1.033 85 S CA 2.139 60.579 58.200 0.400 0.000 1.011 85 S CB -0.341 63.147 63.200 0.480 0.000 0.852 85 S HN 0.605 nan 8.310 nan 0.000 0.457 86 S N 1.176 116.986 115.700 0.183 0.000 2.382 86 S HA 0.007 4.477 4.470 0.001 0.000 0.228 86 S C 1.966 176.618 174.600 0.087 0.000 1.027 86 S CA 0.865 59.137 58.200 0.119 0.000 0.991 86 S CB -0.270 62.986 63.200 0.093 0.000 0.823 86 S HN 0.529 nan 8.310 nan 0.000 0.469 87 R N 0.480 121.027 120.500 0.079 0.000 2.090 87 R HA 0.097 4.437 4.340 0.001 0.000 0.228 87 R C 2.111 178.424 176.300 0.023 0.000 1.110 87 R CA 1.031 57.158 56.100 0.045 0.000 0.973 87 R CB -0.423 29.899 30.300 0.037 0.000 0.869 87 R HN 0.419 nan 8.270 nan 0.000 0.440 88 I N 0.501 121.072 120.570 0.001 0.000 2.286 88 I HA -0.237 3.933 4.170 0.001 0.000 0.245 88 I C 2.271 178.410 176.117 0.035 0.000 1.104 88 I CA 0.885 62.142 61.300 -0.071 0.000 1.397 88 I CB -0.185 37.599 38.000 -0.360 0.000 1.072 88 I HN 0.090 nan 8.210 nan 0.000 0.417 89 M N 0.448 120.111 119.600 0.106 0.000 2.149 89 M HA -0.194 4.286 4.480 0.001 0.000 0.261 89 M C 1.909 178.256 176.300 0.077 0.000 1.064 89 M CA 1.638 57.006 55.300 0.113 0.000 1.102 89 M CB -1.537 31.126 32.600 0.105 0.000 1.369 89 M HN 0.273 nan 8.290 nan 0.000 0.408 90 N N 0.468 119.203 118.700 0.058 0.000 2.244 90 N HA -0.022 4.719 4.740 0.001 0.000 0.183 90 N C 1.904 177.438 175.510 0.038 0.000 1.016 90 N CA 0.925 54.000 53.050 0.041 0.000 0.866 90 N CB -0.308 38.196 38.487 0.028 0.000 0.980 90 N HN 0.379 nan 8.380 nan 0.000 0.430 91 L N 0.575 121.825 121.223 0.046 0.000 2.017 91 L HA -0.103 4.237 4.340 0.001 0.000 0.208 91 L C 2.207 179.166 176.870 0.149 0.000 1.073 91 L CA 0.822 55.703 54.840 0.067 0.000 0.745 91 L CB -0.479 41.618 42.059 0.063 0.000 0.894 91 L HN 0.125 nan 8.230 nan 0.000 0.432 92 L N -0.666 120.650 121.223 0.155 0.000 2.042 92 L HA -0.250 4.091 4.340 0.001 0.000 0.210 92 L C 2.821 179.807 176.870 0.193 0.000 1.076 92 L CA 1.281 56.250 54.840 0.214 0.000 0.749 92 L CB -0.556 41.576 42.059 0.121 0.000 0.893 92 L HN 0.230 nan 8.230 nan 0.000 0.432 93 R N 0.221 120.782 120.500 0.103 0.000 2.117 93 R HA -0.212 4.128 4.340 0.001 0.000 0.243 93 R C 1.998 178.314 176.300 0.027 0.000 1.143 93 R CA 1.556 57.695 56.100 0.066 0.000 0.968 93 R CB -0.257 30.066 30.300 0.040 0.000 0.863 93 R HN 0.462 nan 8.270 nan 0.000 0.444 94 E N -0.945 119.230 120.200 -0.041 0.000 2.455 94 E HA -0.199 4.151 4.350 0.001 0.000 0.202 94 E C 0.714 177.110 176.600 -0.339 0.000 1.045 94 E CA 0.898 57.175 56.400 -0.205 0.000 0.872 94 E CB 0.084 29.594 29.700 -0.317 0.000 0.792 94 E HN 0.486 nan 8.360 nan 0.000 0.542 95 Y N -0.949 119.357 120.300 0.009 0.000 2.458 95 Y HA 0.228 4.778 4.550 0.001 0.000 0.254 95 Y C 0.556 176.469 175.900 0.021 0.000 1.120 95 Y CA -0.091 58.016 58.100 0.011 0.000 1.282 95 Y CB 1.303 39.767 38.460 0.007 0.000 1.109 95 Y HN -0.209 nan 8.280 nan 0.000 0.526 96 S N -0.942 114.840 115.700 0.137 0.000 2.570 96 S HA 0.424 4.895 4.470 0.001 0.000 0.286 96 S C 0.407 175.051 174.600 0.074 0.000 1.143 96 S CA 0.149 58.410 58.200 0.102 0.000 0.921 96 S CB 0.568 63.840 63.200 0.120 0.000 1.108 96 S HN 0.254 nan 8.310 nan 0.000 0.456 97 E N 3.396 123.629 120.200 0.055 0.000 2.106 97 E HA 0.038 4.389 4.350 0.001 0.000 0.192 97 E C 0.546 177.179 176.600 0.055 0.000 0.984 97 E CA 1.210 57.636 56.400 0.044 0.000 0.806 97 E CB -0.377 29.343 29.700 0.033 0.000 0.750 97 E HN 0.683 nan 8.360 nan 0.000 0.458 98 K N 0.055 120.493 120.400 0.064 0.000 2.183 98 K HA 0.503 4.824 4.320 0.001 0.000 0.272 98 K C -0.796 175.861 176.600 0.094 0.000 1.113 98 K CA -0.091 56.239 56.287 0.071 0.000 0.949 98 K CB 0.312 32.853 32.500 0.068 0.000 1.365 98 K HN 0.431 nan 8.250 nan 0.000 0.420 99 I N 1.620 122.246 120.570 0.094 0.000 2.499 99 I HA 0.176 4.346 4.170 0.001 0.000 0.288 99 I C -1.094 175.095 176.117 0.120 0.000 1.048 99 I CA -0.564 60.804 61.300 0.113 0.000 1.062 99 I CB 1.490 39.548 38.000 0.097 0.000 1.238 99 I HN 0.514 nan 8.210 nan 0.000 0.426 100 E N 8.324 128.625 120.200 0.169 0.000 2.114 100 E HA 0.380 4.730 4.350 0.001 0.000 0.266 100 E C -1.209 175.509 176.600 0.197 0.000 0.896 100 E CA -0.694 55.814 56.400 0.180 0.000 0.750 100 E CB 1.238 31.063 29.700 0.207 0.000 1.121 100 E HN 0.600 nan 8.360 nan 0.000 0.413 101 I N 4.678 125.323 120.570 0.127 0.000 2.308 101 I HA 0.117 4.288 4.170 0.001 0.000 0.293 101 I C 1.017 177.198 176.117 0.107 0.000 1.078 101 I CA 0.003 61.354 61.300 0.085 0.000 1.292 101 I CB 1.279 39.313 38.000 0.056 0.000 1.423 101 I HN 0.673 nan 8.210 nan 0.000 0.493 102 A N 4.749 127.648 122.820 0.131 0.000 2.021 102 A HA 0.144 4.464 4.320 0.001 0.000 0.216 102 A C 0.957 178.589 177.584 0.080 0.000 1.163 102 A CA 1.076 53.207 52.037 0.156 0.000 0.676 102 A CB -0.011 19.167 19.000 0.297 0.000 0.818 102 A HN 0.718 nan 8.150 nan 0.000 0.453 103 S N -2.792 112.918 115.700 0.016 0.000 2.694 103 S HA 0.342 4.812 4.470 0.001 0.000 0.273 103 S C 0.529 175.104 174.600 -0.043 0.000 1.180 103 S CA 0.103 58.307 58.200 0.006 0.000 0.864 103 S CB -0.158 63.044 63.200 0.004 0.000 1.198 103 S HN 0.373 nan 8.310 nan 0.000 0.499 104 I N 1.129 121.709 120.570 0.016 0.000 2.567 104 I HA -0.104 4.066 4.170 0.001 0.000 0.257 104 I C 0.663 176.669 176.117 -0.184 0.000 1.184 104 I CA 2.240 63.577 61.300 0.062 0.000 1.451 104 I CB -0.193 37.974 38.000 0.278 0.000 1.089 104 I HN 0.797 nan 8.210 nan 0.000 0.441 105 D N -1.225 118.910 120.400 -0.440 0.000 2.582 105 D HA 0.180 4.820 4.640 0.001 0.000 0.246 105 D C -0.194 175.364 176.300 -1.238 0.000 1.334 105 D CA -0.276 53.039 54.000 -1.142 0.000 0.805 105 D CB -0.067 40.253 40.800 -0.801 0.000 1.087 105 D HN 0.305 nan 8.370 nan 0.000 0.499 106 E N -0.096 119.659 120.200 -0.742 0.000 2.314 106 E HA 0.776 5.127 4.350 0.001 0.000 0.272 106 E C -1.396 174.941 176.600 -0.438 0.000 0.884 106 E CA -1.321 54.709 56.400 -0.616 0.000 0.753 106 E CB 2.519 32.136 29.700 -0.138 0.000 1.213 106 E HN 0.182 nan 8.360 nan 0.000 0.432 107 A N 2.152 124.640 122.820 -0.553 0.000 2.540 107 A HA 0.576 4.896 4.320 0.001 0.000 0.297 107 A C -2.033 175.406 177.584 -0.241 0.000 1.056 107 A CA -0.638 51.248 52.037 -0.253 0.000 0.700 107 A CB 0.727 19.630 19.000 -0.161 0.000 1.280 107 A HN 0.532 nan 8.150 nan 0.000 0.398 108 Y N 1.067 121.475 120.300 0.180 0.000 2.341 108 Y HA 0.660 5.210 4.550 0.001 0.000 0.337 108 Y C -0.287 175.691 175.900 0.131 0.000 1.014 108 Y CA -0.615 57.619 58.100 0.222 0.000 1.111 108 Y CB 1.775 40.361 38.460 0.209 0.000 1.194 108 Y HN 0.516 nan 8.280 nan 0.000 0.462 109 L N 3.419 124.795 121.223 0.255 0.000 2.362 109 L HA 0.336 4.677 4.340 0.001 0.000 0.275 109 L C -0.581 176.397 176.870 0.180 0.000 0.998 109 L CA -0.648 54.299 54.840 0.179 0.000 0.820 109 L CB 1.626 43.760 42.059 0.126 0.000 1.270 109 L HN 0.549 nan 8.230 nan 0.000 0.415 110 D N 3.841 124.329 120.400 0.147 0.000 2.456 110 D HA 0.224 4.864 4.640 0.001 0.000 0.219 110 D C 0.491 176.856 176.300 0.107 0.000 1.126 110 D CA -0.216 53.859 54.000 0.126 0.000 0.890 110 D CB 0.773 41.633 40.800 0.100 0.000 1.025 110 D HN 0.541 nan 8.370 nan 0.000 0.511 111 I N 0.648 121.285 120.570 0.111 0.000 3.874 111 I HA 0.166 4.336 4.170 0.001 0.000 0.331 111 I C 1.074 177.236 176.117 0.075 0.000 1.489 111 I CA -0.562 60.795 61.300 0.096 0.000 1.187 111 I CB 0.268 38.329 38.000 0.102 0.000 1.150 111 I HN -0.047 nan 8.210 nan 0.000 0.412 112 S N 1.757 117.496 115.700 0.065 0.000 2.348 112 S HA -0.141 4.330 4.470 0.001 0.000 0.221 112 S C 0.919 175.536 174.600 0.028 0.000 1.033 112 S CA 1.656 59.879 58.200 0.038 0.000 1.010 112 S CB -0.269 62.951 63.200 0.033 0.000 0.891 112 S HN 0.599 nan 8.310 nan 0.000 0.442 113 D N 0.811 121.231 120.400 0.034 0.000 2.663 113 D HA 0.168 4.809 4.640 0.001 0.000 0.243 113 D C 0.932 177.253 176.300 0.036 0.000 1.218 113 D CA 0.247 54.264 54.000 0.028 0.000 0.846 113 D CB 0.240 41.056 40.800 0.027 0.000 1.014 113 D HN 0.200 nan 8.370 nan 0.000 0.476 114 K N -0.575 119.850 120.400 0.043 0.000 2.585 114 K HA 0.121 4.442 4.320 0.001 0.000 0.210 114 K C 0.358 176.988 176.600 0.051 0.000 1.504 114 K CA 0.358 56.677 56.287 0.053 0.000 1.029 114 K CB 1.831 34.376 32.500 0.075 0.000 1.332 114 K HN 0.144 nan 8.250 nan 0.000 0.569 115 V N -1.225 118.716 119.914 0.044 0.000 2.962 115 V HA 0.503 4.624 4.120 0.001 0.000 0.313 115 V C 0.681 176.783 176.094 0.013 0.000 1.099 115 V CA -0.945 61.379 62.300 0.040 0.000 0.971 115 V CB 2.381 34.240 31.823 0.060 0.000 1.028 115 V HN -0.038 nan 8.190 nan 0.000 0.430 116 R N 0.983 121.488 120.500 0.008 0.000 2.075 116 R HA 0.230 4.571 4.340 0.001 0.000 0.220 116 R C 0.118 176.389 176.300 -0.049 0.000 1.118 116 R CA 1.439 57.530 56.100 -0.015 0.000 0.986 116 R CB 0.013 30.311 30.300 -0.004 0.000 0.884 116 R HN 1.006 nan 8.270 nan 0.000 0.439 117 D N -2.889 117.491 120.400 -0.033 0.000 2.732 117 D HA 0.029 4.669 4.640 0.001 0.000 0.292 117 D C 0.065 176.365 176.300 -0.000 0.000 1.135 117 D CA -0.754 53.200 54.000 -0.078 0.000 1.071 117 D CB -0.109 40.674 40.800 -0.028 0.000 1.457 117 D HN -0.208 nan 8.370 nan 0.000 0.547 118 Y N -0.435 119.889 120.300 0.040 0.000 2.509 118 Y HA 0.110 4.660 4.550 0.001 0.000 0.293 118 Y C 2.468 178.418 175.900 0.082 0.000 1.133 118 Y CA 0.641 58.775 58.100 0.057 0.000 1.283 118 Y CB -0.314 38.169 38.460 0.038 0.000 1.001 118 Y HN 0.413 nan 8.280 nan 0.000 0.555 119 R N 0.711 121.335 120.500 0.207 0.000 2.062 119 R HA -0.140 4.201 4.340 0.001 0.000 0.231 119 R C 1.847 178.263 176.300 0.194 0.000 1.136 119 R CA 1.795 57.994 56.100 0.165 0.000 0.948 119 R CB -0.083 30.276 30.300 0.097 0.000 0.845 119 R HN 0.343 nan 8.270 nan 0.000 0.430 120 E N 0.162 120.445 120.200 0.139 0.000 2.077 120 E HA -0.172 4.178 4.350 0.001 0.000 0.193 120 E C 1.999 178.672 176.600 0.122 0.000 0.989 120 E CA 1.073 57.540 56.400 0.111 0.000 0.800 120 E CB -0.129 29.616 29.700 0.074 0.000 0.746 120 E HN 0.471 nan 8.360 nan 0.000 0.452 121 A N 1.240 124.156 122.820 0.159 0.000 1.908 121 A HA -0.236 4.084 4.320 0.001 0.000 0.218 121 A C 2.075 179.745 177.584 0.142 0.000 1.181 121 A CA 1.528 53.662 52.037 0.161 0.000 0.627 121 A CB -0.861 18.294 19.000 0.257 0.000 0.818 121 A HN 0.397 nan 8.150 nan 0.000 0.445 122 Y N 1.663 122.008 120.300 0.074 0.000 2.097 122 Y HA -0.277 4.274 4.550 0.001 0.000 0.282 122 Y C 2.254 178.160 175.900 0.010 0.000 1.152 122 Y CA 2.224 60.343 58.100 0.032 0.000 1.136 122 Y CB -0.383 38.095 38.460 0.030 0.000 0.975 122 Y HN 0.343 nan 8.280 nan 0.000 0.498 123 N N 0.433 119.135 118.700 0.004 0.000 2.104 123 N HA -0.200 4.540 4.740 0.001 0.000 0.190 123 N C 1.899 177.326 175.510 -0.139 0.000 1.024 123 N CA 1.568 54.561 53.050 -0.095 0.000 0.853 123 N CB -0.798 37.709 38.487 0.034 0.000 1.008 123 N HN 0.413 nan 8.380 nan 0.000 0.424 124 L N 1.283 122.462 121.223 -0.074 0.000 2.042 124 L HA -0.034 4.306 4.340 0.001 0.000 0.210 124 L C 2.162 178.903 176.870 -0.214 0.000 1.076 124 L CA 1.818 56.599 54.840 -0.099 0.000 0.749 124 L CB -1.173 40.867 42.059 -0.033 0.000 0.893 124 L HN 0.167 nan 8.230 nan 0.000 0.432 125 G N -0.750 107.927 108.800 -0.205 0.000 2.442 125 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 125 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 125 G C 1.521 176.243 174.900 -0.296 0.000 1.141 125 G CA 1.011 45.966 45.100 -0.242 0.000 0.763 125 G HN 0.362 nan 8.290 nan 0.000 0.554 126 L N 0.264 121.275 121.223 -0.352 0.000 2.109 126 L HA 0.117 4.458 4.340 0.001 0.000 0.207 126 L C 2.583 179.327 176.870 -0.210 0.000 1.086 126 L CA 1.578 56.234 54.840 -0.307 0.000 0.760 126 L CB -0.541 41.307 42.059 -0.353 0.000 0.910 126 L HN 0.364 nan 8.230 nan 0.000 0.437 127 E N -0.434 119.648 120.200 -0.197 0.000 2.072 127 E HA -0.196 4.155 4.350 0.001 0.000 0.191 127 E C 2.340 178.811 176.600 -0.214 0.000 0.985 127 E CA 0.979 57.296 56.400 -0.138 0.000 0.801 127 E CB -0.020 29.640 29.700 -0.068 0.000 0.750 127 E HN 0.456 nan 8.360 nan 0.000 0.452 128 I N 0.871 121.198 120.570 -0.404 0.000 2.226 128 I HA -0.286 3.884 4.170 0.001 0.000 0.245 128 I C 2.269 178.240 176.117 -0.243 0.000 1.100 128 I CA 1.233 62.243 61.300 -0.483 0.000 1.374 128 I CB -0.137 37.529 38.000 -0.557 0.000 1.057 128 I HN 0.044 nan 8.210 nan 0.000 0.413 129 K N 0.583 120.859 120.400 -0.207 0.000 2.148 129 K HA -0.128 4.193 4.320 0.001 0.000 0.204 129 K C 1.734 178.263 176.600 -0.118 0.000 1.050 129 K CA 1.484 57.678 56.287 -0.154 0.000 0.942 129 K CB -0.297 32.114 32.500 -0.147 0.000 0.724 129 K HN 0.447 nan 8.250 nan 0.000 0.446 130 N N 0.773 119.410 118.700 -0.105 0.000 2.171 130 N HA -0.153 4.588 4.740 0.001 0.000 0.184 130 N C 1.764 177.248 175.510 -0.043 0.000 1.021 130 N CA 0.743 53.754 53.050 -0.066 0.000 0.854 130 N CB 0.042 38.498 38.487 -0.052 0.000 0.994 130 N HN 0.037 nan 8.380 nan 0.000 0.426 131 K N 1.802 122.186 120.400 -0.027 0.000 1.978 131 K HA -0.057 4.264 4.320 0.001 0.000 0.214 131 K C 1.752 178.341 176.600 -0.019 0.000 1.049 131 K CA 1.211 57.509 56.287 0.018 0.000 0.939 131 K CB -0.353 32.217 32.500 0.117 0.000 0.721 131 K HN 0.068 nan 8.250 nan 0.000 0.441 132 I N 0.717 121.254 120.570 -0.055 0.000 2.315 132 I HA -0.273 3.898 4.170 0.001 0.000 0.251 132 I C 2.168 178.225 176.117 -0.099 0.000 1.125 132 I CA 0.775 62.013 61.300 -0.103 0.000 1.392 132 I CB -0.275 37.620 38.000 -0.174 0.000 1.065 132 I HN 0.242 nan 8.210 nan 0.000 0.424 133 L N 1.023 122.196 121.223 -0.082 0.000 2.131 133 L HA -0.167 4.174 4.340 0.001 0.000 0.206 133 L C 2.541 179.384 176.870 -0.044 0.000 1.087 133 L CA 1.750 56.550 54.840 -0.067 0.000 0.767 133 L CB -0.569 41.454 42.059 -0.061 0.000 0.917 133 L HN 0.368 nan 8.230 nan 0.000 0.441 134 E N -1.485 118.695 120.200 -0.034 0.000 2.112 134 E HA -0.161 4.190 4.350 0.001 0.000 0.190 134 E C 1.738 178.327 176.600 -0.018 0.000 0.979 134 E CA 0.568 56.956 56.400 -0.021 0.000 0.814 134 E CB -0.191 29.501 29.700 -0.013 0.000 0.762 134 E HN 0.283 nan 8.360 nan 0.000 0.460 135 K N 0.393 120.780 120.400 -0.022 0.000 2.007 135 K HA -0.011 4.309 4.320 0.001 0.000 0.206 135 K C 1.745 178.331 176.600 -0.023 0.000 1.047 135 K CA 1.080 57.355 56.287 -0.018 0.000 0.937 135 K CB 0.135 32.625 32.500 -0.017 0.000 0.718 135 K HN 0.187 nan 8.250 nan 0.000 0.438 136 E N 0.242 120.418 120.200 -0.040 0.000 2.526 136 E HA 0.062 4.413 4.350 0.001 0.000 0.208 136 E C -0.170 176.408 176.600 -0.037 0.000 0.997 136 E CA -0.073 56.304 56.400 -0.038 0.000 0.961 136 E CB 0.679 30.341 29.700 -0.062 0.000 1.030 136 E HN 0.095 nan 8.360 nan 0.000 0.483 137 K N 0.644 121.019 120.400 -0.041 0.000 3.160 137 K HA -0.171 4.150 4.320 0.001 0.000 0.280 137 K C -0.017 176.555 176.600 -0.046 0.000 1.154 137 K CA 0.562 56.828 56.287 -0.034 0.000 0.822 137 K CB -1.349 31.143 32.500 -0.014 0.000 1.239 137 K HN 0.165 nan 8.250 nan 0.000 0.489 138 I N 1.570 122.091 120.570 -0.082 0.000 2.392 138 I HA 0.116 4.287 4.170 0.001 0.000 0.295 138 I C 1.283 177.316 176.117 -0.140 0.000 0.985 138 I CA -0.224 61.010 61.300 -0.110 0.000 1.221 138 I CB 1.596 39.501 38.000 -0.158 0.000 1.366 138 I HN 0.105 nan 8.210 nan 0.000 0.467 139 T N 4.845 119.317 114.554 -0.136 0.000 2.882 139 T HA 0.703 5.053 4.350 0.001 0.000 0.287 139 T C -0.251 174.364 174.700 -0.142 0.000 0.992 139 T CA -0.499 61.523 62.100 -0.129 0.000 1.076 139 T CB 1.484 70.290 68.868 -0.104 0.000 0.961 139 T HN 0.490 nan 8.240 nan 0.000 0.490 140 V N 0.099 119.943 119.914 -0.116 0.000 3.078 140 V HA 0.848 4.969 4.120 0.001 0.000 0.311 140 V C -0.442 175.602 176.094 -0.083 0.000 1.138 140 V CA -0.898 61.356 62.300 -0.078 0.000 1.007 140 V CB 1.824 33.613 31.823 -0.056 0.000 1.045 140 V HN 0.997 nan 8.190 nan 0.000 0.432 141 T N 2.245 116.751 114.554 -0.080 0.000 2.779 141 T HA 0.675 5.026 4.350 0.001 0.000 0.280 141 T C -0.419 174.221 174.700 -0.101 0.000 0.987 141 T CA -0.315 61.743 62.100 -0.069 0.000 0.966 141 T CB 1.422 70.273 68.868 -0.029 0.000 0.933 141 T HN 0.741 nan 8.240 nan 0.000 0.442 142 V N 2.527 122.394 119.914 -0.077 0.000 2.532 142 V HA 0.819 4.939 4.120 0.001 0.000 0.295 142 V C 0.633 176.738 176.094 0.017 0.000 1.041 142 V CA -0.612 61.644 62.300 -0.073 0.000 0.926 142 V CB 1.811 33.578 31.823 -0.094 0.000 0.992 142 V HN 1.031 nan 8.190 nan 0.000 0.457 143 G N 4.324 113.174 108.800 0.083 0.000 2.609 143 G HA2 0.765 4.726 3.960 0.001 0.000 0.308 143 G HA3 0.765 4.726 3.960 0.001 0.000 0.308 143 G C -1.235 173.751 174.900 0.145 0.000 1.369 143 G CA -0.442 44.744 45.100 0.143 0.000 0.958 143 G HN 0.573 nan 8.290 nan 0.000 0.499 144 I N 1.341 121.966 120.570 0.091 0.000 2.545 144 I HA 0.724 4.895 4.170 0.001 0.000 0.292 144 I C 0.108 176.224 176.117 -0.002 0.000 1.040 144 I CA -0.588 60.760 61.300 0.081 0.000 1.068 144 I CB 2.328 40.368 38.000 0.066 0.000 1.251 144 I HN 0.589 nan 8.210 nan 0.000 0.424 145 S N 2.888 118.645 115.700 0.094 0.000 2.680 145 S HA 0.233 4.703 4.470 0.001 0.000 0.276 145 S C 0.078 174.848 174.600 0.283 0.000 1.189 145 S CA -0.575 57.672 58.200 0.078 0.000 0.909 145 S CB 1.093 64.367 63.200 0.123 0.000 1.227 145 S HN 0.749 nan 8.310 nan 0.000 0.501 146 K N 0.750 121.306 120.400 0.260 0.000 2.296 146 K HA 0.157 4.478 4.320 0.001 0.000 0.200 146 K C 0.620 177.357 176.600 0.228 0.000 1.048 146 K CA 0.704 57.136 56.287 0.242 0.000 0.966 146 K CB -0.503 32.093 32.500 0.160 0.000 0.754 146 K HN 0.595 nan 8.250 nan 0.000 0.466 147 N N -0.498 118.367 118.700 0.276 0.000 2.853 147 N HA 0.150 4.891 4.740 0.001 0.000 0.258 147 N C -0.400 175.254 175.510 0.239 0.000 1.444 147 N CA -0.955 52.275 53.050 0.300 0.000 0.837 147 N CB 1.368 40.140 38.487 0.474 0.000 1.489 147 N HN -0.261 nan 8.380 nan 0.000 0.529 148 K N 0.034 120.543 120.400 0.182 0.000 2.063 148 K HA -0.086 4.235 4.320 0.001 0.000 0.208 148 K C 1.837 178.395 176.600 -0.071 0.000 1.048 148 K CA 1.539 57.822 56.287 -0.008 0.000 0.928 148 K CB -0.251 32.008 32.500 -0.401 0.000 0.713 148 K HN 0.300 nan 8.250 nan 0.000 0.442 149 V N 0.793 120.562 119.914 -0.241 0.000 2.255 149 V HA -0.239 3.881 4.120 0.001 0.000 0.247 149 V C 2.006 177.873 176.094 -0.379 0.000 1.051 149 V CA 1.816 63.860 62.300 -0.428 0.000 1.018 149 V CB -0.533 30.811 31.823 -0.797 0.000 0.641 149 V HN 0.167 nan 8.190 nan 0.000 0.445 150 F N 0.472 120.350 119.950 -0.121 0.000 2.325 150 F HA 0.023 4.550 4.527 0.001 0.000 0.299 150 F C 2.331 178.116 175.800 -0.025 0.000 1.090 150 F CA 0.990 58.949 58.000 -0.068 0.000 1.392 150 F CB -0.764 38.210 39.000 -0.043 0.000 1.053 150 F HN 0.072 nan 8.300 nan 0.000 0.521 151 A N -0.051 122.863 122.820 0.157 0.000 1.898 151 A HA -0.213 4.108 4.320 0.001 0.000 0.216 151 A C 2.250 179.880 177.584 0.076 0.000 1.181 151 A CA 1.768 53.906 52.037 0.169 0.000 0.620 151 A CB -0.634 18.531 19.000 0.275 0.000 0.819 151 A HN 0.329 nan 8.150 nan 0.000 0.442 152 K N -0.128 120.181 120.400 -0.152 0.000 2.002 152 K HA -0.080 4.241 4.320 0.001 0.000 0.209 152 K C 1.803 178.324 176.600 -0.133 0.000 1.048 152 K CA 1.650 57.669 56.287 -0.447 0.000 0.930 152 K CB -0.357 31.785 32.500 -0.597 0.000 0.714 152 K HN 0.480 nan 8.250 nan 0.000 0.438 153 I N 1.180 121.678 120.570 -0.119 0.000 2.248 153 I HA -0.307 3.863 4.170 0.001 0.000 0.248 153 I C 2.502 178.631 176.117 0.021 0.000 1.107 153 I CA 1.180 62.443 61.300 -0.062 0.000 1.373 153 I CB -0.532 37.409 38.000 -0.099 0.000 1.055 153 I HN 0.308 nan 8.210 nan 0.000 0.418 154 A N 1.064 123.919 122.820 0.059 0.000 1.865 154 A HA -0.243 4.078 4.320 0.001 0.000 0.217 154 A C 2.597 180.230 177.584 0.081 0.000 1.191 154 A CA 2.267 54.348 52.037 0.073 0.000 0.623 154 A CB -1.012 18.037 19.000 0.082 0.000 0.826 154 A HN 0.443 nan 8.150 nan 0.000 0.444 155 A N -0.319 122.578 122.820 0.129 0.000 1.908 155 A HA -0.213 4.107 4.320 0.001 0.000 0.218 155 A C 1.773 179.420 177.584 0.105 0.000 1.181 155 A CA 1.949 54.071 52.037 0.141 0.000 0.627 155 A CB -0.699 18.469 19.000 0.280 0.000 0.818 155 A HN 0.494 nan 8.150 nan 0.000 0.445 156 D N -0.287 120.168 120.400 0.092 0.000 2.149 156 D HA -0.166 4.475 4.640 0.001 0.000 0.198 156 D C 1.986 178.320 176.300 0.056 0.000 0.990 156 D CA 1.588 55.627 54.000 0.065 0.000 0.839 156 D CB -0.291 40.525 40.800 0.027 0.000 0.948 156 D HN 0.574 nan 8.370 nan 0.000 0.460 157 M N -0.070 119.558 119.600 0.047 0.000 2.236 157 M HA 0.028 4.509 4.480 0.001 0.000 0.266 157 M C 2.145 178.467 176.300 0.036 0.000 1.070 157 M CA 0.934 56.257 55.300 0.038 0.000 1.137 157 M CB 0.041 32.660 32.600 0.032 0.000 1.378 157 M HN -0.092 nan 8.290 nan 0.000 0.426 158 A N -0.153 122.690 122.820 0.038 0.000 2.208 158 A HA 0.045 4.366 4.320 0.001 0.000 0.209 158 A C 0.844 178.436 177.584 0.014 0.000 1.161 158 A CA 0.161 52.213 52.037 0.025 0.000 0.782 158 A CB -0.254 18.764 19.000 0.029 0.000 0.816 158 A HN 0.195 nan 8.150 nan 0.000 0.477 159 K N 1.493 121.916 120.400 0.039 0.000 2.504 159 K HA 0.046 4.367 4.320 0.001 0.000 0.278 159 K C -2.410 174.181 176.600 -0.015 0.000 1.025 159 K CA -0.103 56.216 56.287 0.053 0.000 1.093 159 K CB 0.353 32.936 32.500 0.137 0.000 0.873 159 K HN 0.358 nan 8.250 nan 0.000 0.483 160 P HA 0.171 nan 4.420 nan 0.000 0.290 160 P C -0.682 176.537 177.300 -0.134 0.000 1.307 160 P CA -0.720 62.280 63.100 -0.166 0.000 0.948 160 P CB 0.796 32.221 31.700 -0.457 0.000 1.312 161 N N -1.201 117.443 118.700 -0.094 0.000 2.716 161 N HA -0.148 4.592 4.740 0.001 0.000 0.250 161 N C -0.061 175.411 175.510 -0.062 0.000 1.033 161 N CA 0.276 53.278 53.050 -0.080 0.000 0.727 161 N CB -1.066 37.375 38.487 -0.078 0.000 0.950 161 N HN 0.734 nan 8.380 nan 0.000 0.541 162 G N 0.240 109.011 108.800 -0.048 0.000 2.788 162 G HA2 0.750 4.710 3.960 0.001 0.000 0.293 162 G HA3 0.750 4.710 3.960 0.001 0.000 0.293 162 G C -1.007 173.884 174.900 -0.014 0.000 1.305 162 G CA -0.652 44.435 45.100 -0.023 0.000 1.005 162 G HN 0.312 nan 8.290 nan 0.000 0.496 163 I N -0.040 120.543 120.570 0.023 0.000 2.586 163 I HA 0.628 4.799 4.170 0.001 0.000 0.288 163 I C -1.543 174.643 176.117 0.115 0.000 1.147 163 I CA -0.914 60.411 61.300 0.042 0.000 1.047 163 I CB 2.023 40.016 38.000 -0.011 0.000 1.244 163 I HN 0.452 nan 8.210 nan 0.000 0.429 164 K N 7.290 127.743 120.400 0.089 0.000 2.427 164 K HA 0.700 5.021 4.320 0.001 0.000 0.252 164 K C -1.766 174.863 176.600 0.048 0.000 0.931 164 K CA -0.576 55.754 56.287 0.071 0.000 0.793 164 K CB 1.987 34.513 32.500 0.042 0.000 1.211 164 K HN 0.360 nan 8.250 nan 0.000 0.426 165 V N 1.911 121.824 119.914 -0.001 0.000 2.547 165 V HA 0.671 4.791 4.120 0.001 0.000 0.299 165 V C -0.168 175.829 176.094 -0.163 0.000 1.040 165 V CA -0.773 61.460 62.300 -0.111 0.000 0.913 165 V CB 1.349 33.084 31.823 -0.148 0.000 0.992 165 V HN 0.728 nan 8.190 nan 0.000 0.449 166 I N 3.948 124.370 120.570 -0.246 0.000 2.521 166 I HA 0.334 4.505 4.170 0.001 0.000 0.277 166 I C -0.635 175.300 176.117 -0.305 0.000 1.054 166 I CA -0.468 60.719 61.300 -0.188 0.000 1.117 166 I CB 1.436 39.401 38.000 -0.059 0.000 1.217 166 I HN 0.897 nan 8.210 nan 0.000 0.469 167 D N 3.288 123.533 120.400 -0.258 0.000 2.377 167 D HA 0.055 4.695 4.640 0.001 0.000 0.245 167 D C 0.683 176.963 176.300 -0.032 0.000 1.196 167 D CA -0.363 53.569 54.000 -0.114 0.000 0.962 167 D CB 0.831 41.644 40.800 0.021 0.000 1.127 167 D HN 0.259 nan 8.370 nan 0.000 0.471 168 D N -0.485 119.960 120.400 0.074 0.000 2.203 168 D HA -0.169 4.471 4.640 0.001 0.000 0.199 168 D C 1.525 177.788 176.300 -0.063 0.000 0.997 168 D CA 1.190 55.183 54.000 -0.012 0.000 0.863 168 D CB 0.057 40.869 40.800 0.020 0.000 0.928 168 D HN 0.428 nan 8.370 nan 0.000 0.458 169 E N 0.252 120.429 120.200 -0.038 0.000 2.158 169 E HA -0.082 4.268 4.350 0.001 0.000 0.191 169 E C 1.936 178.498 176.600 -0.065 0.000 0.982 169 E CA 0.343 56.715 56.400 -0.046 0.000 0.823 169 E CB -0.036 29.649 29.700 -0.026 0.000 0.766 169 E HN 0.336 nan 8.360 nan 0.000 0.468 170 E N 0.694 120.848 120.200 -0.076 0.000 2.150 170 E HA -0.082 4.268 4.350 0.001 0.000 0.193 170 E C 2.130 178.660 176.600 -0.116 0.000 0.985 170 E CA 0.320 56.673 56.400 -0.079 0.000 0.814 170 E CB 0.199 29.851 29.700 -0.081 0.000 0.752 170 E HN 0.047 nan 8.360 nan 0.000 0.466 171 V N 1.379 121.161 119.914 -0.220 0.000 2.244 171 V HA -0.256 3.865 4.120 0.001 0.000 0.244 171 V C 2.286 178.225 176.094 -0.258 0.000 1.042 171 V CA 1.863 63.896 62.300 -0.445 0.000 1.006 171 V CB -0.377 31.038 31.823 -0.680 0.000 0.641 171 V HN 0.210 nan 8.190 nan 0.000 0.446 172 K N -0.093 120.203 120.400 -0.173 0.000 2.113 172 K HA -0.245 4.076 4.320 0.001 0.000 0.208 172 K C 2.370 178.942 176.600 -0.047 0.000 1.047 172 K CA 1.723 57.956 56.287 -0.090 0.000 0.928 172 K CB -0.302 32.158 32.500 -0.067 0.000 0.716 172 K HN 0.297 nan 8.250 nan 0.000 0.446 173 R N 1.193 121.666 120.500 -0.045 0.000 2.075 173 R HA -0.079 4.262 4.340 0.001 0.000 0.232 173 R C 2.145 178.448 176.300 0.005 0.000 1.126 173 R CA 1.103 57.192 56.100 -0.018 0.000 0.963 173 R CB -0.108 30.180 30.300 -0.020 0.000 0.858 173 R HN 0.165 nan 8.270 nan 0.000 0.435 174 L N 0.324 121.558 121.223 0.019 0.000 2.179 174 L HA -0.059 4.282 4.340 0.001 0.000 0.208 174 L C 2.255 179.189 176.870 0.106 0.000 1.096 174 L CA 0.623 55.511 54.840 0.080 0.000 0.779 174 L CB -0.174 41.982 42.059 0.162 0.000 0.922 174 L HN 0.217 nan 8.230 nan 0.000 0.443 175 I N 0.364 120.990 120.570 0.094 0.000 2.423 175 I HA -0.299 3.872 4.170 0.001 0.000 0.254 175 I C 2.610 178.759 176.117 0.053 0.000 1.151 175 I CA 1.486 62.846 61.300 0.101 0.000 1.421 175 I CB -0.259 37.775 38.000 0.056 0.000 1.079 175 I HN 0.420 nan 8.210 nan 0.000 0.431 176 R N 0.132 120.652 120.500 0.033 0.000 2.316 176 R HA 0.145 4.486 4.340 0.001 0.000 0.201 176 R C 1.450 177.761 176.300 0.018 0.000 0.888 176 R CA 0.166 56.279 56.100 0.021 0.000 1.041 176 R CB -0.105 30.202 30.300 0.011 0.000 1.115 176 R HN 0.247 nan 8.270 nan 0.000 0.559 177 E N 0.923 121.135 120.200 0.021 0.000 2.389 177 E HA 0.074 4.424 4.350 0.001 0.000 0.199 177 E C -0.165 176.446 176.600 0.019 0.000 0.978 177 E CA -0.271 56.139 56.400 0.017 0.000 0.912 177 E CB 0.446 30.154 29.700 0.013 0.000 0.907 177 E HN 0.058 nan 8.360 nan 0.000 0.494 178 L N 2.750 123.990 121.223 0.029 0.000 2.410 178 L HA 0.075 4.416 4.340 0.001 0.000 0.273 178 L C -0.143 176.732 176.870 0.009 0.000 1.144 178 L CA -0.095 54.759 54.840 0.023 0.000 0.863 178 L CB 0.609 42.691 42.059 0.037 0.000 1.140 178 L HN -0.186 nan 8.230 nan 0.000 0.463 179 D N 4.315 124.717 120.400 0.002 0.000 2.434 179 D HA -0.115 4.525 4.640 0.001 0.000 0.252 179 D C 1.372 177.666 176.300 -0.011 0.000 1.185 179 D CA 0.445 54.444 54.000 -0.003 0.000 0.886 179 D CB 0.531 41.330 40.800 -0.003 0.000 1.148 179 D HN 0.732 nan 8.370 nan 0.000 0.483 180 I N 3.626 124.190 120.570 -0.010 0.000 2.502 180 I HA -0.317 3.853 4.170 0.001 0.000 0.258 180 I C 1.827 177.932 176.117 -0.019 0.000 1.172 180 I CA 1.238 62.527 61.300 -0.018 0.000 1.430 180 I CB 0.158 38.153 38.000 -0.009 0.000 1.086 180 I HN 0.516 nan 8.210 nan 0.000 0.440 181 A N -0.461 122.351 122.820 -0.014 0.000 2.119 181 A HA -0.156 4.164 4.320 0.001 0.000 0.217 181 A C 1.556 179.128 177.584 -0.021 0.000 1.153 181 A CA 1.389 53.418 52.037 -0.013 0.000 0.692 181 A CB -0.330 18.664 19.000 -0.009 0.000 0.799 181 A HN 0.436 nan 8.150 nan 0.000 0.458 182 D N -0.369 120.014 120.400 -0.028 0.000 2.325 182 D HA 0.164 4.804 4.640 0.001 0.000 0.225 182 D C -0.183 176.078 176.300 -0.064 0.000 1.096 182 D CA 0.187 54.165 54.000 -0.036 0.000 0.844 182 D CB 0.381 41.164 40.800 -0.028 0.000 0.925 182 D HN 0.125 nan 8.370 nan 0.000 0.513 183 V N 4.154 124.027 119.914 -0.068 0.000 2.432 183 V HA 0.138 4.259 4.120 0.001 0.000 0.271 183 V C -1.886 174.172 176.094 -0.060 0.000 1.046 183 V CA -1.512 60.725 62.300 -0.105 0.000 0.945 183 V CB 1.131 32.893 31.823 -0.102 0.000 0.992 183 V HN -0.006 nan 8.190 nan 0.000 0.471 184 P HA 0.029 nan 4.420 nan 0.000 0.263 184 P C 0.905 178.189 177.300 -0.027 0.000 1.175 184 P CA 1.352 64.412 63.100 -0.066 0.000 0.761 184 P CB 0.590 32.224 31.700 -0.108 0.000 0.794 185 G N 2.156 110.918 108.800 -0.064 0.000 2.175 185 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 185 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 185 G C -0.002 174.863 174.900 -0.059 0.000 0.982 185 G CA -0.346 44.686 45.100 -0.113 0.000 0.641 185 G HN 0.513 nan 8.290 nan 0.000 0.527 186 I N 2.130 122.690 120.570 -0.017 0.000 2.359 186 I HA 0.591 4.761 4.170 0.001 0.000 0.284 186 I C 1.058 177.166 176.117 -0.015 0.000 1.018 186 I CA -0.161 61.136 61.300 -0.004 0.000 1.173 186 I CB 0.405 38.414 38.000 0.014 0.000 1.326 186 I HN 0.163 nan 8.210 nan 0.000 0.462 187 G N 4.918 113.708 108.800 -0.017 0.000 2.857 187 G HA2 0.296 4.256 3.960 0.001 0.000 0.217 187 G HA3 0.296 4.256 3.960 0.001 0.000 0.217 187 G C 0.640 175.533 174.900 -0.012 0.000 1.357 187 G CA -0.444 44.647 45.100 -0.016 0.000 1.033 187 G HN 0.564 nan 8.290 nan 0.000 0.571 188 N N -0.915 117.778 118.700 -0.011 0.000 2.013 188 N HA -0.163 4.577 4.740 0.001 0.000 0.195 188 N C 2.281 177.786 175.510 -0.009 0.000 1.051 188 N CA 1.184 54.229 53.050 -0.009 0.000 0.851 188 N CB -0.226 38.256 38.487 -0.008 0.000 1.044 188 N HN 0.275 nan 8.380 nan 0.000 0.422 189 I N 1.395 121.959 120.570 -0.011 0.000 2.113 189 I HA -0.309 3.862 4.170 0.001 0.000 0.242 189 I C 2.408 178.518 176.117 -0.011 0.000 1.064 189 I CA 1.613 62.906 61.300 -0.011 0.000 1.320 189 I CB -1.008 36.984 38.000 -0.013 0.000 1.028 189 I HN 0.196 nan 8.210 nan 0.000 0.406 190 T N 0.429 114.976 114.554 -0.011 0.000 2.708 190 T HA -0.145 4.205 4.350 0.001 0.000 0.266 190 T C 2.048 176.746 174.700 -0.004 0.000 1.037 190 T CA 1.442 63.538 62.100 -0.008 0.000 1.146 190 T CB -0.661 68.204 68.868 -0.005 0.000 0.865 190 T HN 0.454 nan 8.240 nan 0.000 0.435 191 A N 2.190 125.007 122.820 -0.005 0.000 1.873 191 A HA -0.211 4.109 4.320 0.001 0.000 0.218 191 A C 2.321 179.902 177.584 -0.004 0.000 1.193 191 A CA 1.626 53.660 52.037 -0.004 0.000 0.629 191 A CB -0.579 18.418 19.000 -0.005 0.000 0.826 191 A HN 0.377 nan 8.150 nan 0.000 0.447 192 E N 0.119 120.316 120.200 -0.006 0.000 2.085 192 E HA -0.199 4.151 4.350 0.001 0.000 0.194 192 E C 1.954 178.550 176.600 -0.007 0.000 0.994 192 E CA 1.504 57.901 56.400 -0.006 0.000 0.801 192 E CB -0.381 29.315 29.700 -0.007 0.000 0.743 192 E HN 0.693 nan 8.360 nan 0.000 0.453 193 K N 0.364 120.759 120.400 -0.008 0.000 2.209 193 K HA -0.045 4.276 4.320 0.001 0.000 0.204 193 K C 2.336 178.930 176.600 -0.009 0.000 1.048 193 K CA 0.660 56.941 56.287 -0.010 0.000 0.940 193 K CB -0.048 32.444 32.500 -0.013 0.000 0.729 193 K HN 0.101 nan 8.250 nan 0.000 0.451 194 L N 0.753 121.973 121.223 -0.005 0.000 2.049 194 L HA -0.102 4.238 4.340 0.001 0.000 0.203 194 L C 2.541 179.409 176.870 -0.002 0.000 1.074 194 L CA 1.005 55.844 54.840 -0.003 0.000 0.749 194 L CB -0.391 41.669 42.059 0.002 0.000 0.907 194 L HN 0.109 nan 8.230 nan 0.000 0.439 195 K N 1.113 121.512 120.400 -0.002 0.000 2.218 195 K HA -0.257 4.064 4.320 0.001 0.000 0.205 195 K C 2.334 178.932 176.600 -0.003 0.000 1.046 195 K CA 1.971 58.257 56.287 -0.002 0.000 0.933 195 K CB 0.007 32.506 32.500 -0.003 0.000 0.728 195 K HN 0.233 nan 8.250 nan 0.000 0.454 196 K N 0.393 120.790 120.400 -0.005 0.000 2.057 196 K HA -0.079 4.241 4.320 0.001 0.000 0.206 196 K C 1.761 178.358 176.600 -0.005 0.000 1.050 196 K CA 1.427 57.711 56.287 -0.005 0.000 0.935 196 K CB -0.618 31.877 32.500 -0.008 0.000 0.715 196 K HN 0.073 nan 8.250 nan 0.000 0.439 197 L N 0.364 121.584 121.223 -0.006 0.000 2.650 197 L HA 0.275 4.615 4.340 0.001 0.000 0.235 197 L C 1.637 178.507 176.870 -0.001 0.000 1.149 197 L CA 1.035 55.872 54.840 -0.005 0.000 0.887 197 L CB -0.332 41.722 42.059 -0.007 0.000 1.021 197 L HN 0.651 nan 8.230 nan 0.000 0.441 198 G N -0.066 108.733 108.800 -0.000 0.000 2.160 198 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 198 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 198 G C 0.333 175.235 174.900 0.003 0.000 1.008 198 G CA 0.119 45.220 45.100 0.001 0.000 0.724 198 G HN 0.340 nan 8.290 nan 0.000 0.514 199 I N 0.325 120.897 120.570 0.003 0.000 2.307 199 I HA 0.334 4.504 4.170 0.001 0.000 0.289 199 I C 0.669 176.788 176.117 0.004 0.000 1.021 199 I CA -0.686 60.617 61.300 0.005 0.000 1.224 199 I CB 1.243 39.247 38.000 0.007 0.000 1.376 199 I HN 0.048 nan 8.210 nan 0.000 0.470 200 N N 4.254 122.957 118.700 0.004 0.000 2.210 200 N HA 0.153 4.894 4.740 0.001 0.000 0.203 200 N C -0.304 175.208 175.510 0.003 0.000 1.175 200 N CA 0.066 53.117 53.050 0.003 0.000 0.894 200 N CB 0.616 39.104 38.487 0.003 0.000 1.041 200 N HN 0.362 nan 8.380 nan 0.000 0.506 201 K N -0.145 120.259 120.400 0.005 0.000 2.466 201 K HA 0.348 4.668 4.320 0.001 0.000 0.260 201 K C 0.507 177.112 176.600 0.007 0.000 1.011 201 K CA -0.647 55.644 56.287 0.007 0.000 0.871 201 K CB 1.239 33.745 32.500 0.011 0.000 1.404 201 K HN -0.164 nan 8.250 nan 0.000 0.450 202 L N 1.205 122.434 121.223 0.010 0.000 2.093 202 L HA -0.168 4.173 4.340 0.001 0.000 0.208 202 L C 2.218 179.098 176.870 0.017 0.000 1.085 202 L CA 1.245 56.090 54.840 0.009 0.000 0.755 202 L CB -0.423 41.649 42.059 0.022 0.000 0.904 202 L HN 0.464 nan 8.230 nan 0.000 0.435 203 V N -3.420 116.506 119.914 0.020 0.000 2.407 203 V HA -0.241 3.880 4.120 0.001 0.000 0.248 203 V C 1.823 177.928 176.094 0.018 0.000 1.055 203 V CA 1.753 64.065 62.300 0.019 0.000 1.049 203 V CB -0.838 30.994 31.823 0.016 0.000 0.662 203 V HN 0.382 nan 8.190 nan 0.000 0.455 204 D N 1.642 122.052 120.400 0.016 0.000 2.265 204 D HA -0.149 4.492 4.640 0.001 0.000 0.208 204 D C 2.371 178.684 176.300 0.021 0.000 0.977 204 D CA 2.107 56.116 54.000 0.016 0.000 0.871 204 D CB -0.310 40.497 40.800 0.012 0.000 0.925 204 D HN 0.780 nan 8.370 nan 0.000 0.485 205 T N -1.533 113.036 114.554 0.025 0.000 3.072 205 T HA -0.022 4.329 4.350 0.001 0.000 0.266 205 T C 2.049 176.778 174.700 0.049 0.000 1.127 205 T CA 0.352 62.474 62.100 0.037 0.000 1.107 205 T CB -0.268 68.623 68.868 0.038 0.000 0.910 205 T HN 0.166 nan 8.240 nan 0.000 0.513 206 L N 0.483 121.729 121.223 0.038 0.000 2.477 206 L HA 0.254 4.595 4.340 0.001 0.000 0.220 206 L C 1.556 178.448 176.870 0.035 0.000 1.106 206 L CA 0.159 55.022 54.840 0.039 0.000 0.851 206 L CB -0.004 42.071 42.059 0.027 0.000 0.994 206 L HN 0.144 nan 8.230 nan 0.000 0.462 207 S N 1.072 116.790 115.700 0.030 0.000 2.704 207 S HA 0.418 4.889 4.470 0.001 0.000 0.241 207 S C -0.018 174.598 174.600 0.027 0.000 1.264 207 S CA -0.046 58.168 58.200 0.025 0.000 1.236 207 S CB -0.278 62.932 63.200 0.018 0.000 0.928 207 S HN 0.230 nan 8.310 nan 0.000 0.492 208 I N 0.097 120.690 120.570 0.038 0.000 2.984 208 I HA 0.363 4.533 4.170 0.001 0.000 0.303 208 I C -1.549 174.604 176.117 0.059 0.000 1.381 208 I CA -0.828 60.495 61.300 0.038 0.000 0.988 208 I CB 1.842 39.861 38.000 0.030 0.000 1.307 208 I HN -0.051 nan 8.210 nan 0.000 0.460 209 E N 3.631 123.861 120.200 0.049 0.000 2.360 209 E HA 0.075 4.425 4.350 0.001 0.000 0.269 209 E C -0.044 176.613 176.600 0.096 0.000 1.022 209 E CA 0.229 56.672 56.400 0.072 0.000 0.887 209 E CB 0.658 30.383 29.700 0.042 0.000 0.990 209 E HN 0.436 nan 8.360 nan 0.000 0.426 210 F N 4.316 124.271 119.950 0.008 0.000 2.084 210 F HA -0.099 4.428 4.527 0.001 0.000 0.296 210 F C 2.042 177.848 175.800 0.010 0.000 1.111 210 F CA 2.717 60.722 58.000 0.010 0.000 1.224 210 F CB -0.718 38.288 39.000 0.010 0.000 0.991 210 F HN 0.657 nan 8.300 nan 0.000 0.471 211 D N 0.023 120.396 120.400 -0.045 0.000 2.271 211 D HA -0.262 4.379 4.640 0.001 0.000 0.207 211 D C 1.952 178.144 176.300 -0.180 0.000 0.983 211 D CA 1.655 55.566 54.000 -0.147 0.000 0.878 211 D CB -0.789 40.021 40.800 0.017 0.000 0.920 211 D HN 0.384 nan 8.370 nan 0.000 0.479 212 K N -0.543 119.785 120.400 -0.120 0.000 1.991 212 K HA 0.068 4.389 4.320 0.001 0.000 0.207 212 K C 2.026 178.547 176.600 -0.132 0.000 1.045 212 K CA 0.955 57.188 56.287 -0.091 0.000 0.937 212 K CB -0.541 31.936 32.500 -0.039 0.000 0.720 212 K HN 0.273 nan 8.250 nan 0.000 0.438 213 L N 1.901 123.030 121.223 -0.158 0.000 1.989 213 L HA -0.165 4.175 4.340 0.001 0.000 0.211 213 L C 2.336 179.073 176.870 -0.222 0.000 1.071 213 L CA 2.206 56.956 54.840 -0.151 0.000 0.749 213 L CB -0.784 41.208 42.059 -0.112 0.000 0.890 213 L HN 0.376 nan 8.230 nan 0.000 0.431 214 K N -0.969 119.170 120.400 -0.436 0.000 2.127 214 K HA -0.199 4.122 4.320 0.001 0.000 0.208 214 K C 1.913 178.384 176.600 -0.215 0.000 1.047 214 K CA 1.614 57.657 56.287 -0.407 0.000 0.927 214 K CB -0.654 31.448 32.500 -0.664 0.000 0.716 214 K HN 0.536 nan 8.250 nan 0.000 0.450 215 G N 0.872 109.560 108.800 -0.186 0.000 2.408 215 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 215 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 215 G C 1.337 176.190 174.900 -0.079 0.000 1.150 215 G CA 0.880 45.914 45.100 -0.110 0.000 0.776 215 G HN 0.351 nan 8.290 nan 0.000 0.542 216 M N 0.531 120.084 119.600 -0.078 0.000 2.476 216 M HA 0.336 4.817 4.480 0.001 0.000 0.262 216 M C 1.575 177.848 176.300 -0.045 0.000 1.111 216 M CA 0.772 56.040 55.300 -0.052 0.000 1.127 216 M CB 0.132 32.706 32.600 -0.043 0.000 1.376 216 M HN 0.365 nan 8.290 nan 0.000 0.465 217 I N -3.263 117.275 120.570 -0.054 0.000 3.820 217 I HA 0.600 4.770 4.170 0.001 0.000 0.323 217 I C 0.305 176.400 176.117 -0.036 0.000 1.482 217 I CA -0.237 61.041 61.300 -0.036 0.000 1.048 217 I CB -0.081 37.907 38.000 -0.019 0.000 1.436 217 I HN 0.230 nan 8.210 nan 0.000 0.575 218 G N 1.792 110.560 108.800 -0.053 0.000 2.733 218 G HA2 -0.229 3.731 3.960 0.001 0.000 0.686 218 G HA3 -0.229 3.731 3.960 0.001 0.000 0.686 218 G C 0.008 174.881 174.900 -0.045 0.000 1.373 218 G CA 0.281 45.355 45.100 -0.043 0.000 0.838 218 G HN 0.531 nan 8.290 nan 0.000 0.588 219 E N 0.274 120.463 120.200 -0.018 0.000 2.046 219 E HA 0.064 4.414 4.350 0.001 0.000 0.190 219 E C 2.929 179.593 176.600 0.106 0.000 0.982 219 E CA 1.610 58.031 56.400 0.036 0.000 0.800 219 E CB -0.198 29.546 29.700 0.074 0.000 0.756 219 E HN 0.991 nan 8.360 nan 0.000 0.449 220 A N 1.227 124.092 122.820 0.076 0.000 1.883 220 A HA -0.232 4.088 4.320 0.001 0.000 0.217 220 A C 2.105 179.765 177.584 0.126 0.000 1.186 220 A CA 2.003 54.093 52.037 0.089 0.000 0.624 220 A CB -0.473 18.548 19.000 0.034 0.000 0.822 220 A HN 0.089 nan 8.150 nan 0.000 0.444 221 K N -0.048 120.400 120.400 0.080 0.000 2.147 221 K HA 0.025 4.345 4.320 0.001 0.000 0.205 221 K C 1.953 178.662 176.600 0.182 0.000 1.049 221 K CA 1.441 57.798 56.287 0.116 0.000 0.936 221 K CB -0.464 32.061 32.500 0.042 0.000 0.722 221 K HN 0.376 nan 8.250 nan 0.000 0.446 222 A N 0.871 123.769 122.820 0.129 0.000 1.855 222 A HA -0.161 4.160 4.320 0.001 0.000 0.215 222 A C 1.906 179.646 177.584 0.260 0.000 1.191 222 A CA 1.779 53.901 52.037 0.143 0.000 0.613 222 A CB -0.438 18.571 19.000 0.015 0.000 0.829 222 A HN 0.314 nan 8.150 nan 0.000 0.442 223 K N -1.616 118.965 120.400 0.302 0.000 2.097 223 K HA -0.174 4.146 4.320 0.001 0.000 0.206 223 K C 1.971 178.703 176.600 0.221 0.000 1.049 223 K CA 1.656 58.097 56.287 0.256 0.000 0.933 223 K CB -0.431 32.192 32.500 0.206 0.000 0.717 223 K HN 0.595 nan 8.250 nan 0.000 0.442 224 Y N 2.001 122.369 120.300 0.113 0.000 2.053 224 Y HA -0.259 4.292 4.550 0.001 0.000 0.277 224 Y C 1.844 177.802 175.900 0.097 0.000 1.159 224 Y CA 1.551 59.720 58.100 0.115 0.000 1.125 224 Y CB -0.435 38.070 38.460 0.076 0.000 0.969 224 Y HN -0.082 nan 8.280 nan 0.000 0.492 225 L N -0.484 120.720 121.223 -0.031 0.000 2.056 225 L HA -0.225 4.115 4.340 0.001 0.000 0.207 225 L C 2.548 179.375 176.870 -0.072 0.000 1.078 225 L CA 1.488 56.235 54.840 -0.155 0.000 0.749 225 L CB -0.625 41.436 42.059 0.002 0.000 0.901 225 L HN 0.299 nan 8.230 nan 0.000 0.433 226 I N -0.053 120.535 120.570 0.031 0.000 2.118 226 I HA -0.381 3.790 4.170 0.001 0.000 0.241 226 I C 2.855 178.988 176.117 0.027 0.000 1.070 226 I CA 1.890 63.219 61.300 0.050 0.000 1.327 226 I CB -0.382 37.680 38.000 0.103 0.000 1.034 226 I HN 0.393 nan 8.210 nan 0.000 0.405 227 S N 1.168 116.888 115.700 0.034 0.000 2.383 227 S HA -0.199 4.272 4.470 0.001 0.000 0.229 227 S C 2.008 176.647 174.600 0.065 0.000 1.030 227 S CA 1.169 59.400 58.200 0.052 0.000 1.002 227 S CB -0.986 62.266 63.200 0.087 0.000 0.829 227 S HN 0.405 nan 8.310 nan 0.000 0.467 228 L N 1.488 122.710 121.223 -0.002 0.000 2.017 228 L HA -0.062 4.278 4.340 0.001 0.000 0.208 228 L C 3.237 180.158 176.870 0.084 0.000 1.073 228 L CA 1.352 56.202 54.840 0.016 0.000 0.745 228 L CB -0.873 41.043 42.059 -0.238 0.000 0.894 228 L HN 0.490 nan 8.230 nan 0.000 0.432 229 A N -0.186 122.652 122.820 0.030 0.000 2.019 229 A HA -0.181 4.140 4.320 0.001 0.000 0.219 229 A C 2.214 179.820 177.584 0.038 0.000 1.164 229 A CA 1.366 53.429 52.037 0.042 0.000 0.644 229 A CB -0.449 18.565 19.000 0.024 0.000 0.805 229 A HN 0.375 nan 8.150 nan 0.000 0.449 230 R N -0.801 119.720 120.500 0.036 0.000 2.310 230 R HA 0.036 4.376 4.340 0.001 0.000 0.202 230 R C -0.142 176.175 176.300 0.028 0.000 0.933 230 R CA 0.418 56.532 56.100 0.025 0.000 1.054 230 R CB -0.003 30.308 30.300 0.018 0.000 0.985 230 R HN 0.438 nan 8.270 nan 0.000 0.489 231 D N 1.609 122.039 120.400 0.049 0.000 2.689 231 D HA -0.188 4.452 4.640 0.001 0.000 0.237 231 D C -0.178 176.156 176.300 0.056 0.000 1.148 231 D CA 0.984 55.010 54.000 0.044 0.000 0.656 231 D CB -0.624 40.167 40.800 -0.015 0.000 1.050 231 D HN 0.479 nan 8.370 nan 0.000 0.426 232 E N -0.887 119.362 120.200 0.081 0.000 2.562 232 E HA 0.000 4.351 4.350 0.001 0.000 0.214 232 E C 0.244 176.886 176.600 0.069 0.000 0.979 232 E CA -0.477 55.955 56.400 0.054 0.000 1.002 232 E CB 0.550 30.265 29.700 0.025 0.000 1.048 232 E HN 0.390 nan 8.360 nan 0.000 0.488 233 Y N 2.985 123.298 120.300 0.022 0.000 2.632 233 Y HA -0.057 4.493 4.550 0.001 0.000 0.329 233 Y C 0.745 176.668 175.900 0.038 0.000 1.174 233 Y CA 0.905 59.020 58.100 0.025 0.000 1.469 233 Y CB 0.139 38.614 38.460 0.025 0.000 1.242 233 Y HN 0.067 nan 8.280 nan 0.000 0.540 234 N N 2.090 120.512 118.700 -0.463 0.000 2.142 234 N HA 0.031 4.772 4.740 0.001 0.000 0.233 234 N C -1.052 174.267 175.510 -0.319 0.000 1.335 234 N CA -0.420 52.485 53.050 -0.242 0.000 0.837 234 N CB 0.170 38.584 38.487 -0.120 0.000 1.238 234 N HN 0.384 nan 8.380 nan 0.000 0.501 235 E N 2.898 122.701 120.200 -0.662 0.000 2.966 235 E HA 0.017 4.367 4.350 0.001 0.000 0.254 235 E C -2.045 174.478 176.600 -0.129 0.000 0.923 235 E CA -0.463 55.722 56.400 -0.357 0.000 0.960 235 E CB 0.294 29.797 29.700 -0.328 0.000 0.901 235 E HN 0.371 nan 8.360 nan 0.000 0.525 236 P HA 0.087 nan 4.420 nan 0.000 0.272 236 P C -0.121 177.172 177.300 -0.013 0.000 1.230 236 P CA -0.383 62.699 63.100 -0.030 0.000 0.788 236 P CB 0.546 32.230 31.700 -0.025 0.000 0.949 237 I N 2.509 123.090 120.570 0.020 0.000 2.329 237 I HA 0.179 4.349 4.170 0.001 0.000 0.295 237 I C 0.836 176.979 176.117 0.043 0.000 1.109 237 I CA 0.150 61.477 61.300 0.044 0.000 1.297 237 I CB -0.800 37.255 38.000 0.091 0.000 1.433 237 I HN 0.253 nan 8.210 nan 0.000 0.509 238 R N 3.095 123.616 120.500 0.035 0.000 2.294 238 R HA 0.235 4.576 4.340 0.001 0.000 0.319 238 R C 0.311 176.644 176.300 0.055 0.000 0.984 238 R CA -0.360 55.762 56.100 0.036 0.000 0.861 238 R CB 1.160 31.473 30.300 0.021 0.000 1.104 238 R HN 0.531 nan 8.270 nan 0.000 0.451 239 T N 3.192 117.778 114.554 0.055 0.000 2.829 239 T HA 0.024 4.375 4.350 0.001 0.000 0.293 239 T C 0.189 174.924 174.700 0.058 0.000 0.970 239 T CA 0.033 62.169 62.100 0.061 0.000 1.168 239 T CB 0.112 69.011 68.868 0.052 0.000 0.911 239 T HN 0.407 nan 8.240 nan 0.000 0.535 240 R N 3.520 124.060 120.500 0.068 0.000 2.500 240 R HA 0.600 4.941 4.340 0.001 0.000 0.275 240 R C -1.169 175.170 176.300 0.065 0.000 1.051 240 R CA -0.662 55.477 56.100 0.065 0.000 1.088 240 R CB 0.817 31.161 30.300 0.074 0.000 1.063 240 R HN 0.508 nan 8.270 nan 0.000 0.511 241 V N 4.200 124.156 119.914 0.069 0.000 2.656 241 V HA 0.389 4.509 4.120 0.001 0.000 0.307 241 V C -0.122 176.036 176.094 0.106 0.000 1.051 241 V CA -1.069 61.280 62.300 0.081 0.000 0.893 241 V CB 1.707 33.579 31.823 0.081 0.000 0.999 241 V HN 0.757 nan 8.190 nan 0.000 0.426 242 R N 2.698 123.275 120.500 0.128 0.000 2.522 242 R HA 0.205 4.545 4.340 0.001 0.000 0.284 242 R C 0.602 177.069 176.300 0.278 0.000 1.032 242 R CA 0.248 56.456 56.100 0.179 0.000 1.049 242 R CB 0.567 30.971 30.300 0.172 0.000 0.956 242 R HN 0.688 nan 8.270 nan 0.000 0.422 243 K N 0.128 120.643 120.400 0.192 0.000 2.391 243 K HA 0.063 4.384 4.320 0.001 0.000 0.197 243 K C 0.236 176.765 176.600 -0.117 0.000 1.087 243 K CA 0.281 56.596 56.287 0.046 0.000 1.012 243 K CB 0.688 33.179 32.500 -0.015 0.000 0.925 243 K HN 0.654 nan 8.250 nan 0.000 0.547 244 S N 0.156 115.923 115.700 0.111 0.000 2.556 244 S HA 0.624 5.095 4.470 0.001 0.000 0.271 244 S C -0.890 173.885 174.600 0.293 0.000 1.135 244 S CA -0.934 57.341 58.200 0.126 0.000 0.858 244 S CB 1.716 64.940 63.200 0.040 0.000 1.114 244 S HN 0.051 nan 8.310 nan 0.000 0.468 245 I N 1.293 122.077 120.570 0.355 0.000 2.571 245 I HA 0.717 4.887 4.170 0.001 0.000 0.289 245 I C 0.234 176.517 176.117 0.277 0.000 1.115 245 I CA -0.451 61.017 61.300 0.280 0.000 1.045 245 I CB 2.101 40.253 38.000 0.252 0.000 1.238 245 I HN 1.060 nan 8.210 nan 0.000 0.424 246 G N 4.133 113.046 108.800 0.189 0.000 2.663 246 G HA2 0.799 4.759 3.960 0.001 0.000 0.299 246 G HA3 0.799 4.759 3.960 0.001 0.000 0.299 246 G C -1.982 172.995 174.900 0.128 0.000 1.372 246 G CA -0.647 44.553 45.100 0.167 0.000 0.781 246 G HN 0.511 nan 8.290 nan 0.000 0.491 247 R N -1.056 119.506 120.500 0.104 0.000 2.604 247 R HA 0.725 5.065 4.340 0.001 0.000 0.270 247 R C -2.075 174.256 176.300 0.051 0.000 1.052 247 R CA -0.652 55.501 56.100 0.089 0.000 0.902 247 R CB 1.619 31.993 30.300 0.123 0.000 1.233 247 R HN 0.774 nan 8.270 nan 0.000 0.455 248 I N 4.775 125.367 120.570 0.036 0.000 2.619 248 I HA 0.705 4.876 4.170 0.001 0.000 0.292 248 I C -1.229 174.901 176.117 0.022 0.000 1.100 248 I CA -0.957 60.350 61.300 0.011 0.000 1.043 248 I CB 2.032 40.021 38.000 -0.018 0.000 1.239 248 I HN 0.615 nan 8.210 nan 0.000 0.420 249 V N 2.267 122.192 119.914 0.019 0.000 3.001 249 V HA 0.673 4.794 4.120 0.001 0.000 0.314 249 V C -0.398 175.671 176.094 -0.041 0.000 1.099 249 V CA -0.378 61.938 62.300 0.027 0.000 0.989 249 V CB 1.710 33.598 31.823 0.108 0.000 1.040 249 V HN 0.711 nan 8.190 nan 0.000 0.434 250 T N 4.724 119.248 114.554 -0.051 0.000 2.837 250 T HA 0.596 4.947 4.350 0.001 0.000 0.285 250 T C -0.009 174.556 174.700 -0.224 0.000 0.984 250 T CA -0.280 61.746 62.100 -0.123 0.000 1.049 250 T CB 1.013 69.832 68.868 -0.081 0.000 0.947 250 T HN 0.725 nan 8.240 nan 0.000 0.472 251 M N 2.295 121.644 119.600 -0.418 0.000 2.288 251 M HA 0.329 4.809 4.480 0.001 0.000 0.334 251 M C 1.549 177.704 176.300 -0.240 0.000 1.150 251 M CA -0.593 54.284 55.300 -0.704 0.000 1.118 251 M CB 1.051 33.096 32.600 -0.925 0.000 1.501 251 M HN 0.559 nan 8.290 nan 0.000 0.462 252 K N 1.055 121.421 120.400 -0.056 0.000 2.152 252 K HA -0.135 4.185 4.320 0.001 0.000 0.206 252 K C 0.298 176.904 176.600 0.010 0.000 1.048 252 K CA 1.320 57.628 56.287 0.035 0.000 0.933 252 K CB -0.060 32.513 32.500 0.121 0.000 0.721 252 K HN 0.622 nan 8.250 nan 0.000 0.447 253 R N 0.054 120.540 120.500 -0.023 0.000 2.604 253 R HA 0.234 4.574 4.340 0.001 0.000 0.270 253 R C -1.499 174.771 176.300 -0.050 0.000 1.052 253 R CA -0.757 55.336 56.100 -0.011 0.000 0.902 253 R CB 0.681 30.995 30.300 0.024 0.000 1.233 253 R HN -0.083 nan 8.270 nan 0.000 0.455 254 N N 0.718 119.395 118.700 -0.039 0.000 2.344 254 N HA 0.111 4.852 4.740 0.001 0.000 0.236 254 N C -0.564 174.924 175.510 -0.037 0.000 1.279 254 N CA 0.647 53.667 53.050 -0.050 0.000 0.882 254 N CB 0.682 39.151 38.487 -0.031 0.000 1.110 254 N HN 0.590 nan 8.380 nan 0.000 0.436 255 S N -0.700 114.975 115.700 -0.042 0.000 2.595 255 S HA 0.339 4.810 4.470 0.001 0.000 0.270 255 S C -0.845 173.741 174.600 -0.023 0.000 1.145 255 S CA -0.808 57.377 58.200 -0.024 0.000 0.825 255 S CB 1.340 64.530 63.200 -0.016 0.000 1.107 255 S HN 0.620 nan 8.310 nan 0.000 0.461 256 R N 0.966 121.459 120.500 -0.011 0.000 2.549 256 R HA 0.227 4.568 4.340 0.001 0.000 0.344 256 R C -0.309 175.989 176.300 -0.003 0.000 0.979 256 R CA -0.401 55.694 56.100 -0.009 0.000 1.140 256 R CB 0.223 30.520 30.300 -0.006 0.000 1.377 256 R HN 0.506 nan 8.270 nan 0.000 0.541 257 N N 2.466 121.166 118.700 0.001 0.000 2.415 257 N HA 0.051 4.792 4.740 0.001 0.000 0.246 257 N C 1.108 176.621 175.510 0.005 0.000 1.078 257 N CA 0.006 53.061 53.050 0.008 0.000 0.942 257 N CB 0.750 39.246 38.487 0.015 0.000 1.140 257 N HN 0.142 nan 8.380 nan 0.000 0.501 258 L N 2.616 123.842 121.223 0.004 0.000 2.010 258 L HA -0.233 4.108 4.340 0.001 0.000 0.219 258 L C 1.399 178.264 176.870 -0.009 0.000 1.077 258 L CA 1.705 56.544 54.840 -0.002 0.000 0.773 258 L CB -0.053 42.014 42.059 0.013 0.000 0.892 258 L HN 0.587 nan 8.230 nan 0.000 0.436 259 E N -0.489 119.717 120.200 0.010 0.000 2.265 259 E HA -0.275 4.075 4.350 0.001 0.000 0.196 259 E C 1.855 178.461 176.600 0.010 0.000 0.996 259 E CA 1.140 57.549 56.400 0.015 0.000 0.832 259 E CB -0.090 29.629 29.700 0.031 0.000 0.756 259 E HN 0.629 nan 8.360 nan 0.000 0.491 260 E N 0.106 120.320 120.200 0.023 0.000 2.190 260 E HA -0.009 4.342 4.350 0.001 0.000 0.191 260 E C 1.972 178.636 176.600 0.107 0.000 0.978 260 E CA 0.133 56.568 56.400 0.058 0.000 0.839 260 E CB 0.172 29.909 29.700 0.061 0.000 0.787 260 E HN 0.179 nan 8.360 nan 0.000 0.473 261 I N 0.669 121.269 120.570 0.050 0.000 2.716 261 I HA -0.142 4.028 4.170 0.001 0.000 0.259 261 I C 2.232 178.327 176.117 -0.035 0.000 1.172 261 I CA 0.453 61.789 61.300 0.060 0.000 1.478 261 I CB -0.050 37.936 38.000 -0.023 0.000 1.104 261 I HN -0.019 nan 8.210 nan 0.000 0.439 262 K N 1.027 121.309 120.400 -0.197 0.000 2.059 262 K HA -0.201 4.119 4.320 0.001 0.000 0.212 262 K C -0.411 175.764 176.600 -0.707 0.000 1.050 262 K CA 1.954 57.880 56.287 -0.602 0.000 0.927 262 K CB -1.258 30.929 32.500 -0.523 0.000 0.714 262 K HN 0.249 nan 8.250 nan 0.000 0.447 263 P HA -0.173 nan 4.420 nan 0.000 0.215 263 P C 0.873 178.040 177.300 -0.223 0.000 1.153 263 P CA 1.399 64.364 63.100 -0.225 0.000 0.853 263 P CB -0.056 31.479 31.700 -0.275 0.000 0.788 264 Y N -1.200 119.028 120.300 -0.120 0.000 2.200 264 Y HA -0.125 4.425 4.550 0.001 0.000 0.290 264 Y C 2.320 178.165 175.900 -0.091 0.000 1.137 264 Y CA 0.765 58.819 58.100 -0.077 0.000 1.163 264 Y CB -1.330 37.086 38.460 -0.072 0.000 0.988 264 Y HN -0.122 nan 8.280 nan 0.000 0.518 265 L N -0.998 120.203 121.223 -0.036 0.000 2.027 265 L HA -0.181 4.160 4.340 0.001 0.000 0.206 265 L C 1.922 178.780 176.870 -0.021 0.000 1.074 265 L CA 1.727 56.513 54.840 -0.090 0.000 0.745 265 L CB -0.863 41.059 42.059 -0.229 0.000 0.898 265 L HN 0.054 nan 8.230 nan 0.000 0.433 266 F N -0.062 119.830 119.950 -0.097 0.000 2.171 266 F HA -0.116 4.412 4.527 0.001 0.000 0.300 266 F C 2.771 178.523 175.800 -0.080 0.000 1.090 266 F CA 1.063 58.924 58.000 -0.231 0.000 1.293 266 F CB -1.109 37.804 39.000 -0.145 0.000 1.013 266 F HN 0.113 nan 8.300 nan 0.000 0.486 267 R N 0.271 120.863 120.500 0.152 0.000 2.081 267 R HA -0.106 4.234 4.340 0.001 0.000 0.235 267 R C 2.328 178.705 176.300 0.128 0.000 1.131 267 R CA 1.206 57.375 56.100 0.115 0.000 0.960 267 R CB -0.553 29.784 30.300 0.061 0.000 0.856 267 R HN 0.276 nan 8.270 nan 0.000 0.436 268 A N 1.077 123.973 122.820 0.127 0.000 1.902 268 A HA -0.142 4.178 4.320 0.001 0.000 0.217 268 A C 2.159 179.875 177.584 0.219 0.000 1.181 268 A CA 1.188 53.313 52.037 0.145 0.000 0.623 268 A CB -0.446 18.619 19.000 0.108 0.000 0.818 268 A HN 0.254 nan 8.150 nan 0.000 0.443 269 I N -0.464 120.240 120.570 0.223 0.000 2.179 269 I HA -0.219 3.951 4.170 0.001 0.000 0.242 269 I C 2.510 178.830 176.117 0.338 0.000 1.088 269 I CA 1.306 62.810 61.300 0.339 0.000 1.357 269 I CB -0.482 37.596 38.000 0.130 0.000 1.051 269 I HN 0.296 nan 8.210 nan 0.000 0.409 270 E N 1.049 121.384 120.200 0.225 0.000 2.058 270 E HA -0.242 4.109 4.350 0.001 0.000 0.194 270 E C 2.041 178.784 176.600 0.239 0.000 0.997 270 E CA 1.450 57.980 56.400 0.216 0.000 0.801 270 E CB -0.320 29.475 29.700 0.158 0.000 0.746 270 E HN 0.578 nan 8.360 nan 0.000 0.450 271 E N 0.464 120.788 120.200 0.207 0.000 2.106 271 E HA -0.084 4.266 4.350 0.001 0.000 0.192 271 E C 2.240 178.997 176.600 0.261 0.000 0.984 271 E CA 0.910 57.438 56.400 0.214 0.000 0.806 271 E CB -0.029 29.766 29.700 0.158 0.000 0.750 271 E HN 0.032 nan 8.360 nan 0.000 0.458 272 S N 0.218 116.082 115.700 0.273 0.000 2.368 272 S HA -0.148 4.322 4.470 0.001 0.000 0.225 272 S C 1.717 176.381 174.600 0.106 0.000 1.030 272 S CA 0.982 59.334 58.200 0.254 0.000 0.999 272 S CB -0.285 63.187 63.200 0.454 0.000 0.844 272 S HN 0.319 nan 8.310 nan 0.000 0.459 273 Y N -0.295 120.034 120.300 0.047 0.000 2.293 273 Y HA -0.140 4.410 4.550 0.001 0.000 0.291 273 Y C 2.260 178.182 175.900 0.036 0.000 1.137 273 Y CA 1.350 59.428 58.100 -0.037 0.000 1.202 273 Y CB -0.280 38.159 38.460 -0.036 0.000 0.990 273 Y HN 0.347 nan 8.280 nan 0.000 0.537 274 Y N 0.991 121.348 120.300 0.094 0.000 2.163 274 Y HA -0.202 4.348 4.550 0.001 0.000 0.288 274 Y C 2.026 177.924 175.900 -0.004 0.000 1.136 274 Y CA 1.575 59.702 58.100 0.044 0.000 1.147 274 Y CB -0.336 38.156 38.460 0.052 0.000 0.987 274 Y HN -0.088 nan 8.280 nan 0.000 0.509 275 K N 0.023 120.389 120.400 -0.057 0.000 2.097 275 K HA -0.129 4.192 4.320 0.001 0.000 0.205 275 K C 2.116 178.591 176.600 -0.208 0.000 1.050 275 K CA 1.458 57.645 56.287 -0.165 0.000 0.938 275 K CB -0.310 32.186 32.500 -0.006 0.000 0.718 275 K HN 0.344 nan 8.250 nan 0.000 0.442 276 L N 1.054 122.147 121.223 -0.217 0.000 2.013 276 L HA -0.206 4.134 4.340 0.001 0.000 0.212 276 L C 0.229 176.910 176.870 -0.316 0.000 1.073 276 L CA 0.977 55.618 54.840 -0.331 0.000 0.753 276 L CB -0.760 41.014 42.059 -0.474 0.000 0.890 276 L HN 0.395 nan 8.230 nan 0.000 0.432 277 D N 0.170 120.418 120.400 -0.253 0.000 3.861 277 D HA -0.246 4.394 4.640 0.001 0.000 0.222 277 D C 0.638 176.824 176.300 -0.190 0.000 1.063 277 D CA 0.652 54.528 54.000 -0.208 0.000 1.163 277 D CB 0.141 40.797 40.800 -0.241 0.000 0.765 277 D HN 0.270 nan 8.370 nan 0.000 0.383 278 K N 0.232 120.547 120.400 -0.142 0.000 3.571 278 K HA -0.277 4.043 4.320 0.001 0.000 0.275 278 K C 0.481 176.987 176.600 -0.155 0.000 1.034 278 K CA 1.702 57.918 56.287 -0.119 0.000 1.116 278 K CB -1.339 31.101 32.500 -0.101 0.000 1.386 278 K HN 0.707 nan 8.250 nan 0.000 0.466 279 R N 0.879 121.221 120.500 -0.263 0.000 2.248 279 R HA 0.282 4.622 4.340 0.001 0.000 0.328 279 R C -0.005 176.135 176.300 -0.268 0.000 1.067 279 R CA -0.350 55.538 56.100 -0.353 0.000 0.924 279 R CB 0.263 30.107 30.300 -0.760 0.000 1.013 279 R HN -0.014 nan 8.270 nan 0.000 0.454 280 I N 6.907 127.428 120.570 -0.081 0.000 2.304 280 I HA 0.208 4.379 4.170 0.001 0.000 0.291 280 I C -1.831 174.399 176.117 0.188 0.000 1.018 280 I CA -2.150 59.158 61.300 0.015 0.000 1.260 280 I CB 1.192 39.219 38.000 0.045 0.000 1.390 280 I HN 0.413 nan 8.210 nan 0.000 0.475 281 P HA 0.295 nan 4.420 nan 0.000 0.282 281 P C -0.541 176.873 177.300 0.191 0.000 1.259 281 P CA -0.592 62.704 63.100 0.326 0.000 0.826 281 P CB 1.720 33.648 31.700 0.380 0.000 1.064 282 K N -0.066 120.425 120.400 0.151 0.000 2.402 282 K HA 0.394 4.715 4.320 0.001 0.000 0.203 282 K C 0.390 177.101 176.600 0.184 0.000 1.077 282 K CA -0.048 56.313 56.287 0.124 0.000 1.051 282 K CB 1.027 33.580 32.500 0.087 0.000 0.907 282 K HN 0.485 nan 8.250 nan 0.000 0.554 283 A N 1.710 124.635 122.820 0.174 0.000 2.371 283 A HA 0.631 4.952 4.320 0.001 0.000 0.311 283 A C -1.272 176.436 177.584 0.208 0.000 1.068 283 A CA -0.655 51.481 52.037 0.166 0.000 0.744 283 A CB 1.055 20.077 19.000 0.036 0.000 1.239 283 A HN 0.228 nan 8.150 nan 0.000 0.435 284 I N 1.667 122.347 120.570 0.183 0.000 2.569 284 I HA 0.515 4.685 4.170 0.001 0.000 0.296 284 I C -1.009 175.108 176.117 0.001 0.000 1.028 284 I CA -0.564 60.739 61.300 0.005 0.000 1.082 284 I CB 1.646 39.733 38.000 0.146 0.000 1.264 284 I HN 0.879 nan 8.210 nan 0.000 0.429 285 H N 6.333 125.254 119.070 -0.247 0.000 3.013 285 H HA 0.466 5.022 4.556 0.001 0.000 0.326 285 H C -1.732 173.497 175.328 -0.164 0.000 0.973 285 H CA -0.773 55.184 56.048 -0.152 0.000 1.369 285 H CB 1.764 31.448 29.762 -0.129 0.000 1.598 285 H HN 0.373 nan 8.280 nan 0.000 0.518 286 V N 6.594 126.555 119.914 0.077 0.000 2.406 286 V HA 0.164 4.284 4.120 0.001 0.000 0.272 286 V C -0.099 175.967 176.094 -0.047 0.000 1.043 286 V CA -0.483 61.800 62.300 -0.027 0.000 0.915 286 V CB 1.197 33.024 31.823 0.006 0.000 0.988 286 V HN 0.454 nan 8.190 nan 0.000 0.466 287 V N 4.663 124.491 119.914 -0.143 0.000 2.459 287 V HA 0.849 4.969 4.120 0.001 0.000 0.295 287 V C 0.282 176.323 176.094 -0.089 0.000 1.029 287 V CA -0.397 61.813 62.300 -0.150 0.000 0.874 287 V CB 1.649 33.325 31.823 -0.245 0.000 0.985 287 V HN 0.972 nan 8.190 nan 0.000 0.438 288 A N 4.298 127.081 122.820 -0.061 0.000 2.401 288 A HA 0.897 5.217 4.320 0.001 0.000 0.310 288 A C -1.093 176.462 177.584 -0.049 0.000 1.075 288 A CA -0.600 51.404 52.037 -0.054 0.000 0.746 288 A CB 2.003 20.977 19.000 -0.043 0.000 1.277 288 A HN 0.625 nan 8.150 nan 0.000 0.425 289 V N 2.527 122.409 119.914 -0.053 0.000 2.378 289 V HA 0.468 4.588 4.120 0.001 0.000 0.288 289 V C 0.828 176.896 176.094 -0.044 0.000 1.016 289 V CA -0.029 62.244 62.300 -0.045 0.000 0.840 289 V CB 1.384 33.179 31.823 -0.046 0.000 0.994 289 V HN 1.161 nan 8.190 nan 0.000 0.431 290 T N 1.093 115.626 114.554 -0.034 0.000 2.726 290 T HA 0.157 4.507 4.350 0.001 0.000 0.294 290 T C 1.263 175.946 174.700 -0.028 0.000 1.013 290 T CA 0.211 62.293 62.100 -0.030 0.000 0.996 290 T CB 0.668 69.523 68.868 -0.022 0.000 1.016 290 T HN 0.833 nan 8.240 nan 0.000 0.529 291 E N 0.346 120.531 120.200 -0.025 0.000 2.209 291 E HA -0.186 4.164 4.350 0.001 0.000 0.196 291 E C 0.478 177.070 176.600 -0.013 0.000 0.993 291 E CA 1.494 57.882 56.400 -0.019 0.000 0.819 291 E CB -0.581 29.110 29.700 -0.016 0.000 0.745 291 E HN 0.894 nan 8.360 nan 0.000 0.477 292 D N 1.020 121.412 120.400 -0.013 0.000 2.722 292 D HA 0.152 4.792 4.640 0.001 0.000 0.239 292 D C 0.255 176.548 176.300 -0.011 0.000 1.249 292 D CA -0.382 53.612 54.000 -0.010 0.000 0.830 292 D CB -0.200 40.595 40.800 -0.009 0.000 1.025 292 D HN 0.202 nan 8.370 nan 0.000 0.486 293 L N -1.367 119.848 121.223 -0.014 0.000 3.970 293 L HA -0.248 4.092 4.340 0.001 0.000 0.425 293 L C -0.094 176.767 176.870 -0.016 0.000 1.162 293 L CA 0.533 55.364 54.840 -0.016 0.000 0.968 293 L CB -1.541 40.512 42.059 -0.011 0.000 1.896 293 L HN 0.348 nan 8.230 nan 0.000 1.006 294 D N 0.735 121.125 120.400 -0.016 0.000 2.253 294 D HA 0.612 5.252 4.640 0.001 0.000 0.249 294 D C 0.012 176.301 176.300 -0.018 0.000 1.049 294 D CA -0.256 53.735 54.000 -0.015 0.000 0.929 294 D CB 1.123 41.916 40.800 -0.013 0.000 1.176 294 D HN 0.168 nan 8.370 nan 0.000 0.437 295 I N 2.869 123.430 120.570 -0.016 0.000 2.362 295 I HA 0.285 4.456 4.170 0.001 0.000 0.289 295 I C -0.146 175.965 176.117 -0.009 0.000 0.994 295 I CA -0.956 60.334 61.300 -0.018 0.000 1.158 295 I CB 1.520 39.508 38.000 -0.019 0.000 1.315 295 I HN 0.092 nan 8.210 nan 0.000 0.451 296 V N 2.572 122.480 119.914 -0.010 0.000 2.914 296 V HA 0.959 5.079 4.120 0.001 0.000 0.314 296 V C -0.254 175.848 176.094 0.013 0.000 1.084 296 V CA -0.549 61.753 62.300 0.003 0.000 0.963 296 V CB 1.731 33.553 31.823 -0.002 0.000 1.025 296 V HN 0.831 nan 8.190 nan 0.000 0.432 297 S N 2.252 117.980 115.700 0.046 0.000 2.547 297 S HA 0.839 5.310 4.470 0.001 0.000 0.270 297 S C -1.340 173.318 174.600 0.096 0.000 1.150 297 S CA -1.076 57.181 58.200 0.095 0.000 0.850 297 S CB 2.523 65.852 63.200 0.215 0.000 1.118 297 S HN 0.959 nan 8.310 nan 0.000 0.461 298 R N 0.580 121.144 120.500 0.107 0.000 2.564 298 R HA 0.812 5.152 4.340 0.001 0.000 0.284 298 R C -0.151 176.190 176.300 0.068 0.000 1.031 298 R CA -0.376 55.752 56.100 0.048 0.000 0.904 298 R CB 1.758 32.074 30.300 0.027 0.000 1.199 298 R HN 1.115 nan 8.270 nan 0.000 0.443 299 G N 0.733 109.519 108.800 -0.025 0.000 2.727 299 G HA2 0.713 4.674 3.960 0.001 0.000 0.289 299 G HA3 0.713 4.674 3.960 0.001 0.000 0.289 299 G C -1.491 173.369 174.900 -0.066 0.000 1.418 299 G CA -0.596 44.482 45.100 -0.037 0.000 0.818 299 G HN 0.387 nan 8.290 nan 0.000 0.486 300 R N -0.853 119.628 120.500 -0.032 0.000 2.643 300 R HA 0.612 4.952 4.340 0.001 0.000 0.269 300 R C -1.543 174.737 176.300 -0.034 0.000 1.037 300 R CA -0.504 55.541 56.100 -0.091 0.000 0.894 300 R CB 2.024 32.224 30.300 -0.167 0.000 1.238 300 R HN 0.529 nan 8.270 nan 0.000 0.459 301 T N 3.878 118.361 114.554 -0.119 0.000 2.770 301 T HA 0.461 4.811 4.350 0.001 0.000 0.283 301 T C -0.880 173.756 174.700 -0.106 0.000 0.988 301 T CA -0.221 61.863 62.100 -0.026 0.000 0.957 301 T CB 0.231 69.072 68.868 -0.046 0.000 0.930 301 T HN 0.231 nan 8.240 nan 0.000 0.443 302 F N 4.076 123.962 119.950 -0.107 0.000 2.408 302 F HA 0.404 4.931 4.527 0.001 0.000 0.325 302 F C -1.106 174.584 175.800 -0.185 0.000 1.082 302 F CA -2.318 55.557 58.000 -0.208 0.000 1.032 302 F CB 0.911 39.627 39.000 -0.474 0.000 1.259 302 F HN 0.336 nan 8.300 nan 0.000 0.503 303 P HA 0.006 nan 4.420 nan 0.000 0.255 303 P C -0.662 176.733 177.300 0.157 0.000 1.301 303 P CA 0.893 64.050 63.100 0.096 0.000 0.817 303 P CB -0.138 31.642 31.700 0.132 0.000 1.259 304 H N -3.151 116.029 119.070 0.182 0.000 2.947 304 H HA 0.547 5.103 4.556 0.001 0.000 0.290 304 H C -0.496 174.894 175.328 0.103 0.000 1.430 304 H CA -0.939 55.181 56.048 0.119 0.000 1.189 304 H CB 0.562 30.380 29.762 0.093 0.000 1.875 304 H HN -0.144 nan 8.280 nan 0.000 0.568 305 G N 0.456 109.411 108.800 0.258 0.000 2.467 305 G HA2 0.436 4.397 3.960 0.001 0.000 0.257 305 G HA3 0.436 4.397 3.960 0.001 0.000 0.257 305 G C -0.160 174.840 174.900 0.167 0.000 1.227 305 G CA -0.740 44.457 45.100 0.162 0.000 0.835 305 G HN 0.483 nan 8.290 nan 0.000 0.556 306 I N 2.274 122.882 120.570 0.064 0.000 2.301 306 I HA 0.132 4.303 4.170 0.001 0.000 0.292 306 I C 1.140 177.322 176.117 0.109 0.000 1.046 306 I CA -0.409 60.893 61.300 0.003 0.000 1.282 306 I CB 0.927 38.940 38.000 0.021 0.000 1.409 306 I HN 0.559 nan 8.210 nan 0.000 0.484 307 S N 5.571 121.308 115.700 0.063 0.000 2.617 307 S HA 0.111 4.581 4.470 0.001 0.000 0.259 307 S C 1.157 175.743 174.600 -0.024 0.000 1.301 307 S CA -0.453 57.775 58.200 0.047 0.000 0.984 307 S CB 1.256 64.451 63.200 -0.008 0.000 0.954 307 S HN 0.749 nan 8.310 nan 0.000 0.572 308 K N 0.216 120.497 120.400 -0.199 0.000 2.057 308 K HA -0.123 4.197 4.320 0.001 0.000 0.206 308 K C 1.777 178.279 176.600 -0.164 0.000 1.050 308 K CA 1.353 57.336 56.287 -0.507 0.000 0.935 308 K CB -0.223 31.943 32.500 -0.556 0.000 0.715 308 K HN 0.611 nan 8.250 nan 0.000 0.439 309 E N 0.218 120.338 120.200 -0.134 0.000 2.077 309 E HA -0.132 4.218 4.350 0.001 0.000 0.193 309 E C 2.001 178.609 176.600 0.015 0.000 0.989 309 E CA 1.419 57.761 56.400 -0.096 0.000 0.800 309 E CB -0.468 29.161 29.700 -0.119 0.000 0.746 309 E HN 0.332 nan 8.360 nan 0.000 0.452 310 T N 1.072 115.628 114.554 0.004 0.000 2.867 310 T HA -0.068 4.282 4.350 0.001 0.000 0.268 310 T C 1.856 176.609 174.700 0.088 0.000 1.057 310 T CA 1.207 63.318 62.100 0.017 0.000 1.136 310 T CB -0.115 68.697 68.868 -0.094 0.000 0.874 310 T HN 0.265 nan 8.240 nan 0.000 0.466 311 A N 0.129 123.028 122.820 0.131 0.000 1.898 311 A HA -0.042 4.278 4.320 0.001 0.000 0.216 311 A C 1.990 179.727 177.584 0.255 0.000 1.181 311 A CA 1.194 53.396 52.037 0.275 0.000 0.620 311 A CB -0.935 18.267 19.000 0.337 0.000 0.819 311 A HN 0.547 nan 8.150 nan 0.000 0.442 312 Y N 0.255 120.579 120.300 0.041 0.000 2.089 312 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 312 Y C 3.283 179.250 175.900 0.111 0.000 1.139 312 Y CA 2.120 60.230 58.100 0.016 0.000 1.123 312 Y CB -0.290 38.041 38.460 -0.215 0.000 0.980 312 Y HN 0.432 nan 8.280 nan 0.000 0.493 313 S N -0.124 115.726 115.700 0.249 0.000 2.359 313 S HA -0.285 4.185 4.470 0.001 0.000 0.224 313 S C 1.992 176.717 174.600 0.208 0.000 1.035 313 S CA 1.863 60.181 58.200 0.197 0.000 1.018 313 S CB -0.402 62.883 63.200 0.143 0.000 0.876 313 S HN 0.503 nan 8.310 nan 0.000 0.448 314 E N 1.215 121.551 120.200 0.227 0.000 2.152 314 E HA -0.060 4.291 4.350 0.001 0.000 0.192 314 E C 2.126 178.853 176.600 0.211 0.000 0.983 314 E CA 1.494 58.046 56.400 0.254 0.000 0.818 314 E CB -0.442 29.481 29.700 0.372 0.000 0.758 314 E HN 0.743 nan 8.360 nan 0.000 0.467 315 S N -0.918 114.906 115.700 0.207 0.000 2.402 315 S HA -0.095 4.376 4.470 0.001 0.000 0.229 315 S C 2.090 176.773 174.600 0.137 0.000 1.021 315 S CA 0.988 59.282 58.200 0.156 0.000 0.974 315 S CB -0.509 62.783 63.200 0.155 0.000 0.800 315 S HN 0.123 nan 8.310 nan 0.000 0.484 316 V N 2.346 122.373 119.914 0.188 0.000 2.358 316 V HA -0.135 3.985 4.120 0.001 0.000 0.246 316 V C 2.683 178.843 176.094 0.111 0.000 1.047 316 V CA 1.933 64.328 62.300 0.159 0.000 1.035 316 V CB -0.632 31.327 31.823 0.226 0.000 0.658 316 V HN 0.507 nan 8.190 nan 0.000 0.452 317 K N -0.312 120.161 120.400 0.121 0.000 2.097 317 K HA -0.060 4.260 4.320 0.001 0.000 0.205 317 K C 2.088 178.731 176.600 0.072 0.000 1.050 317 K CA 1.172 57.516 56.287 0.094 0.000 0.938 317 K CB -0.230 32.333 32.500 0.105 0.000 0.718 317 K HN 0.368 nan 8.250 nan 0.000 0.442 318 L N 0.660 121.930 121.223 0.078 0.000 2.093 318 L HA -0.168 4.172 4.340 0.001 0.000 0.208 318 L C 2.398 179.291 176.870 0.039 0.000 1.085 318 L CA 0.470 55.343 54.840 0.056 0.000 0.755 318 L CB -0.345 41.753 42.059 0.065 0.000 0.904 318 L HN 0.172 nan 8.230 nan 0.000 0.435 319 L N -0.353 120.892 121.223 0.037 0.000 2.056 319 L HA -0.190 4.150 4.340 0.001 0.000 0.207 319 L C 2.502 179.382 176.870 0.017 0.000 1.078 319 L CA 1.639 56.489 54.840 0.016 0.000 0.749 319 L CB -0.486 41.574 42.059 0.001 0.000 0.901 319 L HN 0.208 nan 8.230 nan 0.000 0.433 320 Q N -0.289 119.529 119.800 0.029 0.000 2.061 320 Q HA -0.297 4.044 4.340 0.001 0.000 0.204 320 Q C 2.292 178.304 176.000 0.020 0.000 0.984 320 Q CA 2.210 58.029 55.803 0.026 0.000 0.846 320 Q CB -0.292 28.469 28.738 0.038 0.000 0.902 320 Q HN 0.503 nan 8.270 nan 0.000 0.421 321 K N 0.790 121.203 120.400 0.022 0.000 2.074 321 K HA -0.204 4.117 4.320 0.001 0.000 0.209 321 K C 1.951 178.557 176.600 0.010 0.000 1.048 321 K CA 1.376 57.672 56.287 0.015 0.000 0.926 321 K CB -0.148 32.361 32.500 0.015 0.000 0.713 321 K HN 0.162 nan 8.250 nan 0.000 0.444 322 I N 0.681 121.257 120.570 0.010 0.000 2.099 322 I HA -0.306 3.865 4.170 0.001 0.000 0.239 322 I C 2.051 178.168 176.117 0.001 0.000 1.066 322 I CA 0.838 62.140 61.300 0.004 0.000 1.324 322 I CB -0.293 37.708 38.000 0.002 0.000 1.037 322 I HN 0.173 nan 8.210 nan 0.000 0.401 323 L N 0.548 121.772 121.223 0.001 0.000 2.187 323 L HA -0.212 4.128 4.340 0.001 0.000 0.213 323 L C 2.243 179.114 176.870 0.002 0.000 1.100 323 L CA 1.751 56.591 54.840 -0.000 0.000 0.765 323 L CB -0.968 41.091 42.059 0.001 0.000 0.904 323 L HN 0.294 nan 8.230 nan 0.000 0.437 324 E N -0.989 119.213 120.200 0.005 0.000 2.435 324 E HA -0.075 4.276 4.350 0.001 0.000 0.195 324 E C 1.156 177.757 176.600 0.002 0.000 1.029 324 E CA 0.406 56.809 56.400 0.005 0.000 0.865 324 E CB 0.161 29.866 29.700 0.008 0.000 0.833 324 E HN 0.592 nan 8.360 nan 0.000 0.510 325 E N 0.153 120.354 120.200 0.001 0.000 2.562 325 E HA 0.076 4.426 4.350 0.001 0.000 0.214 325 E C -0.185 176.414 176.600 -0.002 0.000 0.979 325 E CA -0.017 56.383 56.400 -0.001 0.000 1.002 325 E CB 0.845 30.545 29.700 -0.001 0.000 1.048 325 E HN -0.046 nan 8.360 nan 0.000 0.488 326 D N 0.931 121.329 120.400 -0.003 0.000 2.575 326 D HA 0.082 4.722 4.640 0.001 0.000 0.250 326 D C 0.194 176.491 176.300 -0.005 0.000 1.279 326 D CA -0.083 53.915 54.000 -0.005 0.000 0.925 326 D CB 1.372 42.168 40.800 -0.006 0.000 1.261 326 D HN -0.066 nan 8.370 nan 0.000 0.567 327 E N 1.592 121.789 120.200 -0.005 0.000 2.265 327 E HA -0.081 4.270 4.350 0.001 0.000 0.196 327 E C 0.384 176.980 176.600 -0.007 0.000 0.996 327 E CA 0.584 56.981 56.400 -0.005 0.000 0.832 327 E CB 0.396 30.093 29.700 -0.004 0.000 0.756 327 E HN 0.248 nan 8.360 nan 0.000 0.491 328 R N 1.531 122.025 120.500 -0.009 0.000 2.679 328 R HA 0.188 4.528 4.340 0.001 0.000 0.269 328 R C 0.175 176.466 176.300 -0.014 0.000 1.076 328 R CA -0.015 56.078 56.100 -0.011 0.000 1.160 328 R CB 0.522 30.814 30.300 -0.012 0.000 1.054 328 R HN -0.078 nan 8.270 nan 0.000 0.507 329 K N 1.289 121.679 120.400 -0.017 0.000 2.154 329 K HA 0.253 4.574 4.320 0.001 0.000 0.264 329 K C -0.039 176.542 176.600 -0.032 0.000 1.008 329 K CA -0.573 55.701 56.287 -0.022 0.000 0.937 329 K CB 0.666 33.154 32.500 -0.020 0.000 1.002 329 K HN 0.239 nan 8.250 nan 0.000 0.469 330 I N 2.311 122.855 120.570 -0.044 0.000 2.499 330 I HA 0.179 4.349 4.170 0.001 0.000 0.296 330 I C 1.357 177.425 176.117 -0.082 0.000 0.992 330 I CA 0.121 61.385 61.300 -0.061 0.000 1.297 330 I CB 1.279 39.236 38.000 -0.071 0.000 1.410 330 I HN 0.756 nan 8.210 nan 0.000 0.507 331 R N 3.825 124.273 120.500 -0.086 0.000 2.225 331 R HA 0.284 4.624 4.340 0.001 0.000 0.194 331 R C 0.021 176.237 176.300 -0.141 0.000 0.949 331 R CA 0.180 56.220 56.100 -0.100 0.000 1.088 331 R CB 0.802 31.064 30.300 -0.064 0.000 1.106 331 R HN 0.593 nan 8.270 nan 0.000 0.566 332 R N 0.110 120.538 120.500 -0.120 0.000 2.686 332 R HA 0.437 4.777 4.340 0.001 0.000 0.283 332 R C -1.609 174.626 176.300 -0.110 0.000 0.978 332 R CA -0.787 55.238 56.100 -0.125 0.000 0.897 332 R CB 2.420 32.670 30.300 -0.083 0.000 1.192 332 R HN 0.003 nan 8.270 nan 0.000 0.457 333 I N 0.505 121.011 120.570 -0.106 0.000 2.619 333 I HA 0.748 4.919 4.170 0.001 0.000 0.292 333 I C -0.751 175.341 176.117 -0.043 0.000 1.100 333 I CA -0.097 61.158 61.300 -0.074 0.000 1.043 333 I CB 2.333 40.288 38.000 -0.075 0.000 1.239 333 I HN 0.738 nan 8.210 nan 0.000 0.420 334 G N 4.638 113.409 108.800 -0.049 0.000 2.687 334 G HA2 0.683 4.643 3.960 0.001 0.000 0.291 334 G HA3 0.683 4.643 3.960 0.001 0.000 0.291 334 G C -2.184 172.675 174.900 -0.068 0.000 1.420 334 G CA -0.586 44.491 45.100 -0.038 0.000 0.796 334 G HN 0.802 nan 8.290 nan 0.000 0.485 335 V N -0.226 119.647 119.914 -0.068 0.000 2.851 335 V HA 0.790 4.910 4.120 0.001 0.000 0.307 335 V C -1.245 174.724 176.094 -0.209 0.000 1.129 335 V CA -0.895 61.308 62.300 -0.162 0.000 0.932 335 V CB 2.008 33.760 31.823 -0.119 0.000 1.024 335 V HN 0.833 nan 8.190 nan 0.000 0.426 336 R N 4.957 125.256 120.500 -0.335 0.000 2.599 336 R HA 0.639 4.980 4.340 0.001 0.000 0.295 336 R C -1.797 174.287 176.300 -0.359 0.000 0.963 336 R CA -0.438 55.533 56.100 -0.215 0.000 0.883 336 R CB 2.397 32.624 30.300 -0.121 0.000 1.171 336 R HN 0.583 nan 8.270 nan 0.000 0.450 337 F N 0.464 120.478 119.950 0.107 0.000 2.508 337 F HA 0.501 5.029 4.527 0.001 0.000 0.325 337 F C 0.641 176.430 175.800 -0.018 0.000 1.090 337 F CA -0.266 57.795 58.000 0.101 0.000 0.945 337 F CB 2.181 41.264 39.000 0.139 0.000 1.156 337 F HN 0.593 nan 8.300 nan 0.000 0.463 338 S N -0.187 115.503 115.700 -0.016 0.000 2.790 338 S HA 0.564 5.034 4.470 0.001 0.000 0.292 338 S C -1.036 173.269 174.600 -0.491 0.000 1.197 338 S CA -1.386 56.513 58.200 -0.502 0.000 0.851 338 S CB 1.418 64.452 63.200 -0.277 0.000 1.217 338 S HN 0.592 nan 8.310 nan 0.000 0.526 339 K N 0.414 120.500 120.400 -0.523 0.000 3.419 339 K HA -0.135 4.186 4.320 0.001 0.000 0.272 339 K C -1.083 175.431 176.600 -0.144 0.000 0.973 339 K CA 0.275 56.410 56.287 -0.252 0.000 0.749 339 K CB -1.977 30.464 32.500 -0.099 0.000 1.403 339 K HN 0.393 nan 8.250 nan 0.000 0.456 340 F N 0.657 120.632 119.950 0.042 0.000 2.490 340 F HA 0.193 4.720 4.527 0.001 0.000 0.336 340 F C 1.803 177.618 175.800 0.025 0.000 1.178 340 F CA -0.655 57.360 58.000 0.025 0.000 1.301 340 F CB 0.218 39.223 39.000 0.010 0.000 1.175 340 F HN 0.015 nan 8.300 nan 0.000 0.593 341 I N 0.000 120.706 120.570 0.227 0.000 2.984 341 I HA 0.000 4.170 4.170 0.001 0.000 0.288 341 I CA 0.000 61.379 61.300 0.132 0.000 1.566 341 I CB 0.000 38.061 38.000 0.101 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494